null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:53:50 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: ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.ins Phases from ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.phi Native data from ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.hkl Listing output to ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.lst Phases output to ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.phs Poly-Ala trace output to ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 41044 Reflections read from file ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.phi 41044 Reflections read from file ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.hkl 41044 Unique data, highest resolution = 1.531 Angstroms Anisotropic scaling: intensities multiplied by 0.000046h^2 +0.000046k^2 -0.000106l^2 +0.000000kl +0.000000hl +0.000046hk 36 Reflections with d > 1.731 and 0 in range 1.731 > d > 1.531 added Density sharpening factor set to 1.45 Fourier grid = 256 x 256 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.708 = 0.300, Contrast = 0.830, Connect. = 0.823 for dens.mod. cycle 1 = 0.300, Contrast = 0.909, Connect. = 0.828 for dens.mod. cycle 2 = 0.300, Contrast = 0.989, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.997, Connect. = 0.838 for dens.mod. cycle 4 = 0.300, Contrast = 1.000, Connect. = 0.840 for dens.mod. cycle 5 = 0.300, Contrast = 1.000, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 1.002, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 1.001, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 1.002, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 1.001, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1210 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 60.527 2.628 1.074 0.926 1.000 0.929 C 2.081 B: 15 49.307 2.621 0.785 0.938 1.000 0.929 CB 1.958 15 residues pruned to eliminate duplicates C: 15 57.864 2.707 0.925 0.931 1.000 0.929 CB 2.074 15 residues pruned to eliminate duplicates D: 15 63.461 2.609 1.266 0.922 1.000 0.929 C 2.018 15 residues pruned to eliminate duplicates E: 15 59.445 2.680 1.006 0.933 1.000 0.929 CB 2.062 15 residues pruned to eliminate duplicates F: 15 53.960 2.694 0.818 0.941 1.000 1.000 CB 2.045 15 residues pruned to eliminate duplicates G: 14 58.557 2.744 0.832 0.935 1.000 1.000 CB 2.251 14 residues pruned to eliminate duplicates H: 14 62.642 2.628 1.353 0.938 1.000 0.846 C 1.954 14 residues pruned to eliminate duplicates I: 19 66.316 2.443 1.455 0.905 1.000 0.889 CB 1.856 J: 18 56.225 2.547 1.124 0.921 1.000 0.706 CB 1.774 18 residues pruned to eliminate duplicates K: 15 65.509 2.501 1.455 0.945 1.000 0.786 CB 1.974 15 residues pruned to eliminate duplicates L: 18 77.916 2.589 1.778 0.945 1.000 0.941 CB 1.818 19 residues pruned to eliminate duplicates M: 18 59.199 2.544 1.137 0.906 1.000 0.941 CB 1.878 18 residues pruned to eliminate duplicates N: 17 64.192 2.553 1.294 0.946 1.000 0.938 CB 1.895 17 residues pruned to eliminate duplicates O: 14 70.605 2.513 1.696 0.949 1.000 0.692 C 1.994 15 residues pruned to eliminate duplicates P: 18 73.158 2.549 1.512 0.916 1.000 0.765 CB 1.957 18 residues pruned to eliminate duplicates Q: 11 37.988 2.405 1.148 0.905 0.900 0.600 C 1.839 R: 14 57.308 2.702 0.960 0.948 1.000 1.000 CB 2.072 14 residues pruned to eliminate duplicates S: 18 65.775 2.561 1.440 0.936 1.000 0.941 CB 1.778 18 residues pruned to eliminate duplicates T: 10 51.438 2.708 1.116 0.892 1.000 0.778 CB 2.151 11 residues pruned to eliminate duplicates U: 18 68.954 2.579 1.538 0.940 1.000 0.941 CB 1.774 18 residues pruned to eliminate duplicates V: 18 71.884 2.568 1.606 0.945 1.000 1.000 CB 1.803 18 residues pruned to eliminate duplicates W: 18 74.205 2.591 1.597 0.952 1.000 0.824 CB 1.842 18 residues pruned to eliminate duplicates X: 18 56.233 2.516 1.168 0.906 0.941 0.824 CB 1.890 18 residues pruned to eliminate duplicates Y: 10 53.659 2.678 1.326 0.887 1.000 0.667 CB 2.071 10 residues pruned to eliminate duplicates Z: 11 42.027 2.436 1.088 0.915 1.000 0.700 CB 1.846 11 residues pruned to eliminate duplicates Z: 13 46.370 2.695 0.635 0.927 1.000 1.000 CB 2.128 13 residues pruned to eliminate duplicates Z: 10 51.053 2.648 1.221 0.894 1.000 0.667 C 2.076 10 residues pruned to eliminate duplicates Z: 42 55.947 2.455 1.424 0.539 0.951 0.634 CB 1.486 19 residues pruned to eliminate duplicates Z: 15 58.702 2.495 1.397 0.944 0.929 0.929 C 1.956 15 residues pruned to eliminate duplicates Z: 52 50.027 2.394 1.006 0.549 0.843 0.627 CB 1.650 11 residues pruned to eliminate duplicates Z: 14 24.864 2.322 1.321 0.447 0.846 0.462 CB 1.597 14 residues pruned to eliminate duplicates Z: 18 68.578 2.562 1.495 0.946 1.000 0.882 CB 1.800 18 residues pruned to eliminate duplicates Z: 7 13.831 2.004 0.562 0.855 1.000 0.500 CA 1.331 Z: 18 63.941 2.531 1.409 0.936 1.000 0.941 CB 1.771 18 residues pruned to eliminate duplicates Z: 15 53.575 2.529 1.081 0.927 1.000 0.571 C 1.906 15 residues pruned to eliminate duplicates Z: 10 48.749 2.546 1.281 0.875 1.000 0.778 CB 2.035 10 residues pruned to eliminate duplicates Z: 72 53.585 2.163 1.022 0.561 0.915 0.549 CB 1.497 14 residues pruned to eliminate duplicates Z: 48 79.490 2.591 1.230 0.699 0.957 0.702 CB 1.748 44 residues pruned to eliminate duplicates Z: 19 65.092 2.431 1.467 0.915 1.000 0.944 CB 1.808 19 residues pruned to eliminate duplicates Z: 19 62.872 2.461 1.388 0.905 1.000 1.000 CB 1.794 19 residues pruned to eliminate duplicates Z: 14 82.021 2.686 1.806 0.956 1.000 1.000 CB 2.073 14 residues pruned to eliminate duplicates Z: 59 73.844 2.512 1.211 0.592 0.931 0.707 CB 1.717 58 residues pruned to eliminate duplicates Z: 63 52.632 2.275 1.025 0.552 0.903 0.694 CB 1.527 63 residues pruned to eliminate duplicates Z: 17 16.114 2.143 0.923 0.383 0.938 0.562 CB 1.181 17 residues pruned to eliminate duplicates Z: 15 54.485 2.548 0.986 0.911 1.000 0.929 C 2.039 15 residues pruned to eliminate duplicates Z: 12 18.953 2.038 0.352 0.855 1.000 0.909 CB 1.530 12 residues pruned to eliminate duplicates Z: 10 50.016 2.643 1.203 0.908 1.000 0.778 CB 2.033 10 residues pruned to eliminate duplicates Z: 13 80.213 2.788 1.586 0.942 1.000 0.750 C 2.227 13 residues pruned to eliminate duplicates Z: 6 13.381 2.137 0.412 0.865 1.000 0.400 C 1.453 6 residues pruned to eliminate duplicates Z: 37 29.043 2.266 0.894 0.425 0.917 0.528 CB 1.329 37 residues pruned to eliminate duplicates Z: 33 34.123 2.274 0.792 0.530 0.938 0.656 CB 1.533 33 residues pruned to eliminate duplicates Z: 17 41.232 2.265 0.787 0.947 1.000 1.000 CA 1.759 17 residues pruned to eliminate duplicates Z: 78 62.175 2.334 1.000 0.556 0.883 0.584 CB 1.628 77 residues pruned to eliminate duplicates Z: 20 45.762 2.197 0.958 0.897 1.000 0.789 CB 1.746 20 residues pruned to eliminate duplicates Z: 71 56.995 2.239 0.898 0.588 0.914 0.657 CB 1.612 71 residues pruned to eliminate duplicates Z: 11 20.933 2.166 0.383 0.862 1.000 1.000 CB 1.623 11 residues pruned to eliminate duplicates Z: 15 63.877 2.458 1.394 0.922 1.000 0.643 CB 2.041 15 residues pruned to eliminate duplicates Z: 17 40.018 2.245 0.771 0.929 1.000 1.000 CA 1.762 17 residues pruned to eliminate duplicates Z: 18 32.012 2.122 0.506 0.948 1.000 1.000 CA 1.678 18 residues pruned to eliminate duplicates Z: 13 21.864 2.094 1.102 0.562 0.917 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 16 47.568 2.311 0.946 0.947 1.000 0.933 CB 1.886 16 residues pruned to eliminate duplicates Z: 45 46.007 2.437 1.162 0.528 0.886 0.500 CB 1.445 45 residues pruned to eliminate duplicates Z: 14 19.469 2.109 0.740 0.584 0.923 0.769 CB 1.471 14 residues pruned to eliminate duplicates Z: 15 29.498 2.438 0.605 0.522 1.000 0.500 CB 1.971 7 residues pruned to eliminate duplicates Z: 15 22.223 1.992 0.838 0.558 0.929 0.643 C 1.651 15 residues pruned to eliminate duplicates Z: 21 40.868 2.133 0.784 0.899 1.000 0.900 CB 1.717 21 residues pruned to eliminate duplicates Z: 15 19.104 2.061 0.934 0.532 0.857 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 20 19.956 2.322 1.061 0.347 0.842 0.474 CB 1.342 20 residues pruned to eliminate duplicates Z: 46 44.277 2.227 0.963 0.615 0.867 0.578 CB 1.562 46 residues pruned to eliminate duplicates Z: 12 30.136 2.094 0.824 0.898 1.000 0.909 CA 1.702 12 residues pruned to eliminate duplicates Z: 19 53.974 2.412 1.274 0.884 0.944 0.889 CB 1.775 19 residues pruned to eliminate duplicates Z: 10 35.842 2.347 1.373 0.901 0.889 0.667 CB 1.722 12 residues pruned to eliminate duplicates Z: 20 50.184 2.245 1.055 0.896 1.000 0.895 CA 1.788 20 residues pruned to eliminate duplicates Z: 125 79.799 2.342 1.014 0.579 0.879 0.645 CB 1.602 126 residues pruned to eliminate duplicates Z: 20 43.057 2.153 1.040 0.897 0.947 0.737 CB 1.700 20 residues pruned to eliminate duplicates Z: 12 22.697 2.249 1.042 0.537 0.909 0.636 CB 1.580 12 residues pruned to eliminate duplicates Z: 111 74.667 2.297 0.949 0.579 0.909 0.627 CB 1.621 111 residues pruned to eliminate duplicates Z: 12 21.639 2.054 0.612 0.897 1.000 0.818 CB 1.410 12 residues pruned to eliminate duplicates Z: 20 42.912 2.226 0.876 0.874 0.947 0.789 CA 1.811 20 residues pruned to eliminate duplicates Z: 30 29.761 2.326 0.871 0.349 0.862 0.448 CB 1.734 24 residues pruned to eliminate duplicates Z: 11 24.612 2.176 0.512 0.924 1.000 0.800 CB 1.661 11 residues pruned to eliminate duplicates Z: 17 43.828 2.230 0.947 0.928 1.000 0.812 CA 1.768 17 residues pruned to eliminate duplicates Z: 23 24.060 2.298 0.613 0.345 0.909 0.318 CB 1.802 23 residues pruned to eliminate duplicates Z: 20 26.579 2.108 0.517 0.841 0.947 0.789 CB 1.500 20 residues pruned to eliminate duplicates Z: 75 69.339 2.281 1.020 0.633 0.946 0.743 CB 1.633 75 residues pruned to eliminate duplicates Z: 6 15.635 2.316 0.425 0.833 1.000 0.400 C 1.590 6 residues pruned to eliminate duplicates Z: 8 7.253 2.249 0.553 0.338 0.571 0.429 CA 1.638 8 residues pruned to eliminate duplicates Z: 12 22.018 2.010 0.621 0.914 1.000 1.000 CB 1.441 12 residues pruned to eliminate duplicates Z: 9 37.701 2.635 0.807 0.861 1.000 0.875 CB 2.057 9 residues pruned to eliminate duplicates Z: 55 71.035 2.486 1.344 0.563 0.907 0.685 CB 1.719 55 residues pruned to eliminate duplicates Z: 67 57.426 2.301 0.987 0.547 0.939 0.682 CB 1.573 67 residues pruned to eliminate duplicates Z: 21 42.531 2.088 0.974 0.910 1.000 0.900 CB 1.636 21 residues pruned to eliminate duplicates Z: 13 20.971 2.065 0.421 0.879 1.000 0.833 CB 1.496 13 residues pruned to eliminate duplicates Z: 9 22.405 2.161 1.141 0.740 0.875 0.875 CB 1.578 9 residues pruned to eliminate duplicates Z: 11 29.235 2.161 0.781 0.892 1.000 0.800 CB 1.725 11 residues pruned to eliminate duplicates Z: 11 27.620 2.145 0.703 0.923 1.000 1.000 CB 1.679 11 residues pruned to eliminate duplicates Z: 20 45.621 2.204 1.043 0.893 0.947 0.895 CB 1.761 20 residues pruned to eliminate duplicates Z: 37 41.486 2.242 1.021 0.570 0.889 0.611 CB 1.604 37 residues pruned to eliminate duplicates Z: 20 43.648 2.232 0.854 0.884 1.000 0.789 CA 1.748 20 residues pruned to eliminate duplicates Z: 44 39.914 2.260 1.021 0.486 0.860 0.558 CB 1.570 44 residues pruned to eliminate duplicates Z: 52 52.392 2.400 0.817 0.585 0.922 0.706 CB 1.681 52 residues pruned to eliminate duplicates Z: 9 40.112 2.608 1.094 0.876 1.000 0.750 CB 1.887 9 residues pruned to eliminate duplicates Z: 12 20.924 2.072 0.397 0.865 1.000 1.000 CB 1.596 12 residues pruned to eliminate duplicates Z: 13 47.870 2.632 1.238 0.676 1.000 0.833 C 1.995 13 residues pruned to eliminate duplicates Z: 18 71.230 2.534 1.674 0.917 1.000 0.765 CB 1.800 18 residues pruned to eliminate duplicates Z: 7 12.789 2.197 0.519 0.752 0.833 0.667 C 1.499 7 residues pruned to eliminate duplicates Z: 14 56.443 2.759 0.785 0.916 1.000 0.923 CB 2.245 14 residues pruned to eliminate duplicates Z: 18 47.631 2.082 1.275 0.937 1.000 0.824 CA 1.697 18 residues pruned to eliminate duplicates Z: 15 19.884 2.028 0.870 0.547 0.929 0.643 CB 1.442 15 residues pruned to eliminate duplicates Z: 27 43.540 2.235 0.974 0.732 0.923 0.769 CB 1.702 27 residues pruned to eliminate duplicates Z: 13 24.569 2.014 0.690 0.854 1.000 0.667 CA 1.538 13 residues pruned to eliminate duplicates Z: 24 26.329 2.354 0.811 0.316 0.957 0.522 CB 1.651 24 residues pruned to eliminate duplicates Z: 40 39.353 2.309 0.800 0.505 0.923 0.513 CB 1.634 40 residues pruned to eliminate duplicates Z: 27 37.860 2.247 1.012 0.634 0.923 0.654 CB 1.570 27 residues pruned to eliminate duplicates Z: 86 55.547 2.231 0.822 0.570 0.882 0.647 CB 1.570 86 residues pruned to eliminate duplicates Z: 42 44.278 2.195 0.882 0.679 0.878 0.707 CB 1.617 42 residues pruned to eliminate duplicates Z: 45 43.729 2.348 0.844 0.592 0.909 0.591 CB 1.534 45 residues pruned to eliminate duplicates Z: 88 71.528 2.304 1.015 0.608 0.931 0.667 CB 1.600 88 residues pruned to eliminate duplicates Z: 14 47.184 2.585 1.012 0.903 0.923 0.692 C 1.943 14 residues pruned to eliminate duplicates Z: 19 22.627 2.447 0.672 0.407 0.889 0.500 CB 1.616 19 residues pruned to eliminate duplicates Z: 63 61.204 2.456 1.092 0.501 0.935 0.661 CB 1.616 63 residues pruned to eliminate duplicates Z: 56 53.005 2.164 0.918 0.649 0.945 0.727 CB 1.585 56 residues pruned to eliminate duplicates Z: 22 15.359 2.073 0.725 0.246 0.810 0.524 CB 1.553 22 residues pruned to eliminate duplicates Z: 14 53.310 2.451 1.379 0.895 1.000 1.000 CB 1.817 14 residues pruned to eliminate duplicates Z: 12 25.660 2.023 0.726 0.856 1.000 0.545 CB 1.634 12 residues pruned to eliminate duplicates Z: 23 23.302 2.318 0.822 0.444 0.818 0.591 CB 1.522 23 residues pruned to eliminate duplicates Z: 12 15.467 2.052 0.209 0.891 1.000 1.000 CB 1.351 12 residues pruned to eliminate duplicates Z: 47 42.680 2.271 0.921 0.555 0.891 0.630 CB 1.534 47 residues pruned to eliminate duplicates Z: 28 28.031 2.168 0.534 0.591 0.963 0.704 CB 1.544 28 residues pruned to eliminate duplicates Z: 6 9.502 1.695 0.746 0.653 1.000 0.400 C 1.246 6 residues pruned to eliminate duplicates Z: 11 15.775 2.153 0.666 0.334 1.000 0.800 CB 1.668 11 residues pruned to eliminate duplicates Z: 12 20.547 2.029 0.748 0.861 0.909 0.818 CB 1.411 12 residues pruned to eliminate duplicates Z: 57 75.754 2.554 1.293 0.638 0.893 0.750 CB 1.702 57 residues pruned to eliminate duplicates Z: 14 43.463 2.515 0.919 0.923 0.923 0.692 CB 1.901 14 residues pruned to eliminate duplicates Z: 15 23.356 2.268 0.598 0.509 0.929 0.429 C 1.838 15 residues pruned to eliminate duplicates Z: 41 48.458 2.161 0.982 0.618 0.975 0.650 CB 1.641 41 residues pruned to eliminate duplicates Z: 21 65.682 2.641 1.484 0.778 0.950 0.850 CB 1.843 21 residues pruned to eliminate duplicates Z: 7 11.376 2.188 0.376 0.485 1.000 0.500 CB 1.566 7 residues pruned to eliminate duplicates Z: 14 21.599 1.945 0.860 0.540 1.000 0.769 C 1.592 14 residues pruned to eliminate duplicates Z: 38 49.049 2.346 1.325 0.583 0.946 0.730 CB 1.444 38 residues pruned to eliminate duplicates Z: 22 46.063 2.263 1.060 0.820 0.952 0.905 CB 1.715 22 residues pruned to eliminate duplicates Z: 12 16.347 1.874 0.737 0.671 0.909 0.727 CB 1.422 12 residues pruned to eliminate duplicates Z: 15 71.408 2.558 1.737 0.884 1.000 0.500 CB 1.969 15 residues pruned to eliminate duplicates Z: 27 29.166 2.478 0.659 0.362 1.000 0.692 CB 1.613 27 residues pruned to eliminate duplicates Z: 19 54.922 2.453 1.026 0.948 1.000 1.000 CB 1.799 19 residues pruned to eliminate duplicates Z: 37 83.610 2.658 1.219 0.789 0.944 0.806 CB 1.940 37 residues pruned to eliminate duplicates Z: 12 22.767 1.999 0.681 0.886 1.000 0.909 CB 1.473 12 residues pruned to eliminate duplicates Z: 22 37.732 2.256 0.729 0.805 0.952 0.857 CB 1.698 22 residues pruned to eliminate duplicates Z: 22 21.475 2.181 1.163 0.403 0.810 0.524 CB 1.359 22 residues pruned to eliminate duplicates Z: 13 25.881 2.103 0.921 0.619 1.000 0.917 CB 1.653 13 residues pruned to eliminate duplicates Z: 30 35.169 2.271 0.773 0.564 0.931 0.586 CB 1.636 30 residues pruned to eliminate duplicates Z: 8 4.836 1.706 0.605 0.212 0.857 0.286 CB 1.094 8 residues pruned to eliminate duplicates Z: 9 30.419 2.545 0.656 0.887 1.000 0.875 CB 1.839 9 residues pruned to eliminate duplicates Z: 13 14.228 1.997 0.583 0.391 1.000 0.750 CA 1.459 13 residues pruned to eliminate duplicates Z: 18 15.319 2.108 0.881 0.354 0.765 0.471 CB 1.435 18 residues pruned to eliminate duplicates Z: 9 22.606 2.250 1.379 0.530 0.875 0.625 CB 1.657 9 residues pruned to eliminate duplicates Z: 56 57.651 2.473 1.119 0.532 0.873 0.673 CB 1.647 56 residues pruned to eliminate duplicates Z: 6 13.959 1.807 1.138 0.815 1.000 1.000 N 1.229 6 residues pruned to eliminate duplicates Z: 6 5.910 1.999 0.548 0.398 0.800 0.800 CB 1.190 6 residues pruned to eliminate duplicates Z: 39 30.443 2.195 0.719 0.493 0.868 0.447 CB 1.518 39 residues pruned to eliminate duplicates Z: 59 68.758 2.491 1.389 0.588 0.862 0.621 CB 1.618 59 residues pruned to eliminate duplicates Z: 15 13.253 1.950 0.492 0.428 0.929 0.571 CB 1.412 15 residues pruned to eliminate duplicates Z: 25 24.631 2.200 0.623 0.644 0.875 0.708 CB 1.407 25 residues pruned to eliminate duplicates Z: 15 57.398 2.582 1.657 0.799 1.000 1.000 CB 1.721 15 residues pruned to eliminate duplicates Z: 11 27.614 1.996 1.187 0.911 1.000 0.800 CB 1.418 11 residues pruned to eliminate duplicates Z: 11 9.346 2.005 0.881 0.518 0.800 0.700 CB 0.962 11 residues pruned to eliminate duplicates Z: 20 27.897 2.133 0.790 0.589 0.947 0.789 CB 1.625 20 residues pruned to eliminate duplicates Z: 32 28.555 2.093 0.894 0.536 0.806 0.645 CB 1.548 32 residues pruned to eliminate duplicates Z: 11 20.353 2.039 0.473 0.894 1.000 0.500 CB 1.537 11 residues pruned to eliminate duplicates Z: 15 37.308 2.359 0.765 0.851 1.000 0.643 CB 1.773 15 residues pruned to eliminate duplicates Z: 29 28.233 2.276 0.849 0.270 0.964 0.536 CB 1.708 29 residues pruned to eliminate duplicates Z: 61 78.630 2.534 1.224 0.680 0.883 0.617 CB 1.728 61 residues pruned to eliminate duplicates Z: 21 32.935 2.076 0.678 0.851 0.950 0.750 CB 1.647 21 residues pruned to eliminate duplicates Z: 49 32.130 2.169 0.772 0.457 0.792 0.458 CB 1.593 49 residues pruned to eliminate duplicates Z: 6 4.441 1.201 0.484 0.758 1.000 0.800 CA 0.886 6 residues pruned to eliminate duplicates Z: 18 66.548 2.499 1.334 0.933 1.000 0.882 CB 1.932 18 residues pruned to eliminate duplicates Z: 8 28.506 2.348 1.035 0.882 1.000 0.857 CB 1.631 8 residues pruned to eliminate duplicates Z: 13 26.235 2.172 1.117 0.589 0.917 0.750 C 1.649 13 residues pruned to eliminate duplicates Z: 30 19.669 2.054 0.768 0.282 0.793 0.414 CB 1.622 6 residues pruned to eliminate duplicates Z: 12 24.091 1.983 1.206 0.569 1.000 0.909 C 1.554 12 residues pruned to eliminate duplicates Z: 109 71.130 2.302 0.838 0.596 0.917 0.676 CB 1.611 109 residues pruned to eliminate duplicates Z: 9 29.679 2.484 0.849 0.888 1.000 0.875 CB 1.645 9 residues pruned to eliminate duplicates Z: 9 7.099 1.744 0.691 0.260 0.875 0.625 C 1.280 7 residues pruned to eliminate duplicates Z: 29 34.080 2.161 0.846 0.602 0.893 0.750 CB 1.641 29 residues pruned to eliminate duplicates Z: 8 10.523 2.177 1.130 0.322 0.857 0.429 CB 1.218 8 residues pruned to eliminate duplicates Z: 10 34.438 2.415 0.854 0.873 1.000 0.889 CA 1.867 10 residues pruned to eliminate duplicates Z: 30 32.266 2.285 0.684 0.593 0.897 0.690 CB 1.589 30 residues pruned to eliminate duplicates Z: 26 75.259 2.675 1.423 0.774 0.960 0.840 CB 1.898 26 residues pruned to eliminate duplicates Z: 42 52.736 2.425 1.177 0.536 0.951 0.683 CB 1.584 42 residues pruned to eliminate duplicates Z: 37 32.984 2.176 0.889 0.500 0.917 0.611 CB 1.459 37 residues pruned to eliminate duplicates Z: 11 11.826 1.688 0.779 0.515 0.900 0.600 CB 1.363 11 residues pruned to eliminate duplicates Z: 14 49.022 2.607 0.884 0.899 1.000 0.923 CB 1.979 14 residues pruned to eliminate duplicates Z: 18 54.935 2.392 1.493 0.896 0.882 0.765 CB 1.814 18 residues pruned to eliminate duplicates Z: 20 31.316 2.459 0.830 0.345 1.000 0.632 C 1.889 20 residues pruned to eliminate duplicates Z: 15 39.489 2.543 1.146 0.674 0.857 0.643 CB 1.922 15 residues pruned to eliminate duplicates Z: 13 44.342 2.554 0.932 0.918 1.000 0.917 CB 1.830 13 residues pruned to eliminate duplicates Z: 11 30.892 2.022 1.103 0.922 1.000 0.600 CB 1.616 11 residues pruned to eliminate duplicates Z: 18 28.635 2.526 0.727 0.362 0.941 0.353 CA 1.962 21 residues pruned to eliminate duplicates Z: 21 22.870 2.018 0.634 0.544 0.950 0.700 CB 1.563 21 residues pruned to eliminate duplicates Z: 10 18.814 2.105 0.542 0.806 1.000 0.667 CA 1.479 10 residues pruned to eliminate duplicates Z: 10 24.624 2.104 1.275 0.715 0.889 0.667 C 1.589 10 residues pruned to eliminate duplicates Z: 11 38.521 2.409 1.129 0.901 1.000 0.700 CB 1.695 11 residues pruned to eliminate duplicates Z: 12 7.192 1.915 0.667 0.396 0.727 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 19 48.109 2.371 0.988 0.885 1.000 0.944 CB 1.736 19 residues pruned to eliminate duplicates Z: 13 18.036 2.272 0.763 0.350 0.917 0.583 CA 1.668 13 residues pruned to eliminate duplicates Z: 17 57.807 2.493 1.342 0.750 1.000 0.938 C 1.979 17 residues pruned to eliminate duplicates Z: 66 51.274 2.322 1.075 0.454 0.877 0.615 CB 1.578 66 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 4 B: 176 C: 7 CC for partial structure against native data = 38.64 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.719, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.887, Connect. = 0.828 for dens.mod. cycle 3 = 0.300, Contrast = 0.925, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.953, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.968, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.979, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.986, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.990, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.993, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1281 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 56.862 2.731 0.810 0.930 1.000 1.000 CB 2.149 B: 15 40.193 2.419 0.698 0.923 0.929 0.857 C 1.980 15 residues pruned to eliminate duplicates C: 15 52.563 2.687 0.709 0.944 1.000 0.929 CB 2.119 15 residues pruned to eliminate duplicates D: 15 61.552 2.611 1.283 0.896 0.929 0.929 C 2.128 15 residues pruned to eliminate duplicates E: 14 62.560 2.813 0.893 0.899 1.000 1.000 CA 2.328 14 residues pruned to eliminate duplicates F: 17 76.161 2.736 1.256 0.947 1.000 0.812 CB 2.132 G: 15 58.358 2.741 0.824 0.921 1.000 0.929 CA 2.195 15 residues pruned to eliminate duplicates H: 15 57.313 2.727 0.843 0.920 1.000 0.857 CB 2.147 15 residues pruned to eliminate duplicates I: 15 59.863 2.642 1.061 0.923 1.000 1.000 CA 2.065 15 residues pruned to eliminate duplicates J: 17 75.572 2.718 1.294 0.949 1.000 0.938 CB 2.091 17 residues pruned to eliminate duplicates K: 18 71.650 2.625 1.331 0.940 1.000 0.941 CB 1.972 17 residues pruned to eliminate duplicates L: 15 65.070 2.697 1.075 0.935 1.000 1.000 C 2.166 15 residues pruned to eliminate duplicates M: 16 68.775 2.492 1.414 0.927 1.000 0.600 C 2.069 15 residues pruned to eliminate duplicates N: 10 49.889 2.735 0.972 0.909 1.000 0.889 CB 2.188 O: 18 62.945 2.579 1.268 0.948 1.000 0.941 CB 1.803 18 residues pruned to eliminate duplicates P: 11 46.614 2.526 1.124 0.903 1.000 0.600 CB 1.958 11 residues pruned to eliminate duplicates Q: 10 41.847 2.659 0.772 0.892 1.000 0.667 CA 2.128 10 residues pruned to eliminate duplicates R: 18 61.856 2.494 1.297 0.941 1.000 0.941 CB 1.817 18 residues pruned to eliminate duplicates S: 18 65.631 2.581 1.180 0.949 1.000 0.882 CB 1.952 18 residues pruned to eliminate duplicates T: 16 58.601 2.631 0.964 0.943 1.000 0.933 CB 2.029 16 residues pruned to eliminate duplicates U: 11 34.211 2.446 0.842 0.897 0.900 0.600 CB 1.909 11 residues pruned to eliminate duplicates V: 15 56.114 2.721 0.804 0.926 1.000 0.929 CB 2.144 15 residues pruned to eliminate duplicates W: 17 60.300 2.624 0.973 0.945 1.000 1.000 CB 2.015 17 residues pruned to eliminate duplicates X: 18 65.057 2.612 1.103 0.919 1.000 0.765 CB 2.024 18 residues pruned to eliminate duplicates Y: 18 69.833 2.515 1.443 0.936 1.000 0.882 CB 1.920 19 residues pruned to eliminate duplicates Z: 14 59.188 2.824 0.866 0.909 1.000 0.923 C 2.212 14 residues pruned to eliminate duplicates Z: 18 69.664 2.606 1.340 0.946 1.000 0.882 CB 1.916 18 residues pruned to eliminate duplicates Z: 19 66.169 2.489 1.369 0.906 1.000 0.889 CB 1.882 18 residues pruned to eliminate duplicates Z: 12 27.055 2.293 0.921 0.849 0.818 0.636 CB 1.678 12 residues pruned to eliminate duplicates Z: 15 50.445 2.623 0.695 0.919 1.000 0.857 C 2.137 15 residues pruned to eliminate duplicates Z: 54 58.813 2.324 1.003 0.682 0.887 0.736 CB 1.655 Z: 18 60.191 2.581 1.078 0.939 1.000 0.882 CB 1.891 18 residues pruned to eliminate duplicates Z: 15 64.764 2.659 1.126 0.920 1.000 0.929 CB 2.156 15 residues pruned to eliminate duplicates Z: 17 62.361 2.562 1.071 0.922 1.000 0.938 CB 2.067 17 residues pruned to eliminate duplicates Z: 15 70.547 2.606 1.447 0.931 1.000 1.000 C 2.067 17 residues pruned to eliminate duplicates Z: 10 42.657 2.741 0.888 0.894 0.889 0.778 CB 2.217 10 residues pruned to eliminate duplicates Z: 14 67.128 2.782 1.109 0.908 1.000 0.846 C 2.254 14 residues pruned to eliminate duplicates Z: 14 53.910 2.812 0.582 0.910 1.000 0.923 C 2.384 14 residues pruned to eliminate duplicates Z: 58 48.134 2.249 0.953 0.575 0.860 0.614 CB 1.571 25 residues pruned to eliminate duplicates Z: 15 50.624 2.500 0.835 0.924 1.000 0.714 C 2.071 15 residues pruned to eliminate duplicates Z: 62 45.897 2.230 0.750 0.539 0.885 0.656 CB 1.638 59 residues pruned to eliminate duplicates Z: 7 13.927 2.089 0.936 0.795 0.833 0.333 C 1.302 Z: 18 66.286 2.593 1.294 0.928 1.000 0.647 CB 1.893 18 residues pruned to eliminate duplicates Z: 84 85.318 2.589 1.148 0.511 0.916 0.651 CB 1.819 39 residues pruned to eliminate duplicates Z: 18 75.380 2.587 1.427 0.915 1.000 0.941 CB 2.059 18 residues pruned to eliminate duplicates Z: 67 53.900 2.303 0.845 0.550 0.909 0.697 CB 1.637 67 residues pruned to eliminate duplicates Z: 23 47.056 2.563 0.991 0.620 0.909 0.545 CB 1.930 29 residues pruned to eliminate duplicates Z: 12 19.706 2.230 1.152 0.494 0.909 0.636 CB 1.371 12 residues pruned to eliminate duplicates Z: 12 15.966 2.116 0.212 0.805 0.909 0.818 CA 1.582 12 residues pruned to eliminate duplicates Z: 42 48.128 2.210 1.108 0.665 0.854 0.537 CB 1.623 41 residues pruned to eliminate duplicates Z: 18 58.169 2.535 1.028 0.945 1.000 1.000 CB 1.899 18 residues pruned to eliminate duplicates Z: 43 45.285 2.390 0.853 0.507 0.929 0.643 CB 1.688 43 residues pruned to eliminate duplicates Z: 60 69.469 2.543 0.953 0.567 0.949 0.661 CB 1.798 60 residues pruned to eliminate duplicates Z: 17 50.499 2.270 1.062 0.953 1.000 0.938 CB 1.857 17 residues pruned to eliminate duplicates Z: 18 38.530 2.163 0.713 0.946 1.000 1.000 CA 1.745 18 residues pruned to eliminate duplicates Z: 15 64.122 2.555 1.250 0.958 1.000 1.000 C 2.044 15 residues pruned to eliminate duplicates Z: 37 42.905 2.174 0.898 0.651 0.917 0.750 CB 1.642 25 residues pruned to eliminate duplicates Z: 18 36.584 2.181 0.638 0.947 1.000 0.941 CA 1.716 18 residues pruned to eliminate duplicates Z: 15 56.776 2.377 1.421 0.921 1.000 0.714 C 1.855 15 residues pruned to eliminate duplicates Z: 6 13.614 2.209 0.286 0.892 1.000 1.000 C 1.540 6 residues pruned to eliminate duplicates Z: 20 37.389 2.284 0.547 0.883 0.947 0.842 CA 1.853 20 residues pruned to eliminate duplicates Z: 19 52.305 2.338 1.014 0.892 1.000 0.722 CB 1.880 19 residues pruned to eliminate duplicates Z: 47 44.965 2.302 0.947 0.543 0.848 0.565 CB 1.673 47 residues pruned to eliminate duplicates Z: 15 16.241 2.212 0.844 0.358 0.786 0.571 CB 1.579 15 residues pruned to eliminate duplicates Z: 14 22.788 2.120 0.987 0.568 0.923 0.769 CB 1.523 14 residues pruned to eliminate duplicates Z: 18 22.235 2.367 0.459 0.467 0.882 0.588 CB 1.831 18 residues pruned to eliminate duplicates Z: 21 37.522 2.159 0.780 0.901 0.900 0.900 CB 1.732 21 residues pruned to eliminate duplicates Z: 20 42.695 2.255 0.762 0.891 1.000 0.947 CB 1.772 20 residues pruned to eliminate duplicates Z: 13 26.672 1.937 0.795 0.877 1.000 0.833 CA 1.607 13 residues pruned to eliminate duplicates Z: 64 51.506 2.185 0.839 0.606 0.905 0.714 CB 1.615 64 residues pruned to eliminate duplicates Z: 17 66.051 2.532 1.375 0.902 1.000 0.875 CB 1.959 17 residues pruned to eliminate duplicates Z: 11 36.306 2.276 1.140 0.861 0.900 0.600 C 1.924 11 residues pruned to eliminate duplicates Z: 11 34.494 2.443 0.746 0.868 1.000 0.800 CB 1.870 11 residues pruned to eliminate duplicates Z: 11 21.813 2.158 0.264 0.935 1.000 0.900 CB 1.762 11 residues pruned to eliminate duplicates Z: 8 24.014 2.413 1.048 0.526 1.000 0.714 CB 1.790 8 residues pruned to eliminate duplicates Z: 88 66.457 2.301 0.870 0.599 0.931 0.678 CB 1.618 88 residues pruned to eliminate duplicates Z: 7 7.954 2.119 0.585 0.502 0.833 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 19 44.747 2.209 0.973 0.866 1.000 0.944 CB 1.771 19 residues pruned to eliminate duplicates Z: 20 33.524 2.202 0.472 0.903 0.947 0.737 CB 1.785 20 residues pruned to eliminate duplicates Z: 90 60.860 2.272 0.830 0.565 0.910 0.674 CB 1.601 90 residues pruned to eliminate duplicates Z: 12 23.045 2.038 0.653 0.865 1.000 0.818 CB 1.512 12 residues pruned to eliminate duplicates Z: 29 27.083 2.312 0.718 0.323 0.964 0.429 CB 1.625 29 residues pruned to eliminate duplicates Z: 21 38.864 2.322 0.933 0.658 0.950 0.850 CB 1.760 21 residues pruned to eliminate duplicates Z: 46 46.198 2.218 0.898 0.623 0.911 0.600 CB 1.598 46 residues pruned to eliminate duplicates Z: 6 20.166 2.194 0.993 0.823 1.000 1.000 CA 1.559 6 residues pruned to eliminate duplicates Z: 127 94.417 2.463 0.953 0.608 0.905 0.659 CB 1.745 127 residues pruned to eliminate duplicates Z: 12 13.653 2.083 1.029 0.357 0.909 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 64 48.772 2.308 0.842 0.519 0.873 0.603 CB 1.624 64 residues pruned to eliminate duplicates Z: 11 21.931 2.205 0.345 0.892 1.000 0.900 CB 1.679 11 residues pruned to eliminate duplicates Z: 12 20.365 2.009 0.419 0.924 1.000 1.000 CB 1.512 12 residues pruned to eliminate duplicates Z: 13 26.164 2.003 0.607 0.890 1.000 0.917 CB 1.688 13 residues pruned to eliminate duplicates Z: 11 24.458 2.208 0.420 0.927 1.000 1.000 CB 1.729 11 residues pruned to eliminate duplicates Z: 31 45.373 2.338 0.807 0.706 0.933 0.800 CB 1.741 31 residues pruned to eliminate duplicates Z: 59 57.183 2.313 0.907 0.638 0.914 0.672 CB 1.638 59 residues pruned to eliminate duplicates Z: 12 22.121 2.124 0.340 0.878 1.000 0.818 CB 1.701 12 residues pruned to eliminate duplicates Z: 18 67.497 2.550 1.334 0.947 1.000 0.941 CB 1.901 18 residues pruned to eliminate duplicates Z: 23 30.989 2.372 0.868 0.371 0.909 0.364 C 1.883 23 residues pruned to eliminate duplicates Z: 12 23.252 2.086 0.564 0.864 1.000 1.000 CB 1.576 12 residues pruned to eliminate duplicates Z: 8 8.373 1.703 0.403 0.812 0.857 0.571 CA 1.177 8 residues pruned to eliminate duplicates Z: 56 51.585 2.308 0.782 0.584 0.909 0.582 CB 1.717 56 residues pruned to eliminate duplicates Z: 14 43.461 2.654 0.507 0.918 1.000 1.000 CA 2.127 14 residues pruned to eliminate duplicates Z: 15 59.493 2.529 1.225 0.933 1.000 0.857 CB 1.971 15 residues pruned to eliminate duplicates Z: 67 55.337 2.324 0.744 0.591 0.924 0.652 CB 1.666 67 residues pruned to eliminate duplicates Z: 11 25.056 2.367 0.544 0.897 1.000 0.800 CB 1.552 11 residues pruned to eliminate duplicates Z: 12 17.069 2.046 0.301 0.853 0.909 0.909 CB 1.571 12 residues pruned to eliminate duplicates Z: 11 25.584 2.205 0.521 0.905 1.000 0.900 CB 1.717 11 residues pruned to eliminate duplicates Z: 7 20.752 2.132 0.737 0.841 1.000 0.833 CB 1.706 7 residues pruned to eliminate duplicates Z: 71 69.243 2.439 0.863 0.606 0.914 0.714 CB 1.802 71 residues pruned to eliminate duplicates Z: 19 37.943 2.265 0.629 0.862 1.000 0.778 CB 1.779 19 residues pruned to eliminate duplicates Z: 10 28.423 2.386 1.131 0.597 0.889 0.556 CB 1.911 10 residues pruned to eliminate duplicates Z: 64 55.602 2.474 1.044 0.465 0.921 0.556 CB 1.560 64 residues pruned to eliminate duplicates Z: 10 33.464 2.365 0.975 0.856 1.000 0.778 CB 1.761 10 residues pruned to eliminate duplicates Z: 56 57.400 2.476 1.092 0.497 0.855 0.618 CB 1.755 25 residues pruned to eliminate duplicates Z: 15 68.249 2.600 1.429 0.907 1.000 0.929 C 2.052 15 residues pruned to eliminate duplicates Z: 19 45.768 2.302 0.981 0.887 0.944 0.778 CB 1.805 19 residues pruned to eliminate duplicates Z: 20 42.355 2.218 0.776 0.892 1.000 0.895 CA 1.772 20 residues pruned to eliminate duplicates Z: 26 57.193 2.570 1.106 0.653 0.920 0.680 CB 1.993 26 residues pruned to eliminate duplicates Z: 15 26.826 2.473 0.535 0.531 0.929 0.500 CB 1.972 15 residues pruned to eliminate duplicates Z: 17 65.621 2.669 1.313 0.897 1.000 0.812 CB 1.901 17 residues pruned to eliminate duplicates Z: 10 39.384 2.535 0.872 0.907 1.000 0.889 CA 1.966 10 residues pruned to eliminate duplicates Z: 31 36.064 2.261 1.114 0.551 0.867 0.500 CB 1.512 31 residues pruned to eliminate duplicates Z: 11 27.811 2.203 0.585 0.905 1.000 0.800 CB 1.793 11 residues pruned to eliminate duplicates Z: 14 41.099 2.605 0.527 0.886 0.923 0.923 CB 2.240 14 residues pruned to eliminate duplicates Z: 11 20.451 2.225 0.764 0.540 1.000 0.700 CB 1.584 11 residues pruned to eliminate duplicates Z: 60 69.029 2.550 1.197 0.593 0.864 0.627 CB 1.697 60 residues pruned to eliminate duplicates Z: 12 23.339 2.035 0.722 0.828 1.000 0.818 CB 1.513 12 residues pruned to eliminate duplicates Z: 20 15.083 2.120 0.463 0.405 0.947 0.474 CB 1.301 20 residues pruned to eliminate duplicates Z: 7 5.885 1.622 0.488 0.482 1.000 0.667 CA 1.014 7 residues pruned to eliminate duplicates Z: 21 49.565 2.158 1.093 0.911 1.000 0.850 CB 1.739 21 residues pruned to eliminate duplicates Z: 42 31.363 2.447 0.705 0.343 0.902 0.439 CB 1.543 25 residues pruned to eliminate duplicates Z: 13 19.814 1.976 0.553 0.803 1.000 0.833 CB 1.430 13 residues pruned to eliminate duplicates Z: 19 57.970 2.378 1.238 0.942 1.000 0.667 CB 1.780 19 residues pruned to eliminate duplicates Z: 10 12.120 1.844 0.843 0.497 0.889 0.444 CB 1.341 10 residues pruned to eliminate duplicates Z: 26 26.471 2.212 0.554 0.626 0.920 0.720 CB 1.486 26 residues pruned to eliminate duplicates Z: 36 39.346 2.152 0.920 0.591 0.943 0.657 CB 1.565 36 residues pruned to eliminate duplicates Z: 99 71.820 2.299 0.898 0.603 0.929 0.694 CB 1.623 99 residues pruned to eliminate duplicates Z: 6 3.316 1.689 0.240 0.474 0.800 0.600 CB 0.909 Z: 25 18.285 2.073 0.939 0.336 0.875 0.458 CB 1.270 25 residues pruned to eliminate duplicates Z: 20 40.420 2.210 0.759 0.897 1.000 0.895 CB 1.707 20 residues pruned to eliminate duplicates Z: 19 52.945 2.336 1.015 0.883 1.000 0.778 CA 1.916 19 residues pruned to eliminate duplicates Z: 22 30.791 2.570 0.780 0.321 0.952 0.714 CB 1.878 22 residues pruned to eliminate duplicates Z: 20 36.840 2.239 0.569 0.873 1.000 0.842 CB 1.751 20 residues pruned to eliminate duplicates Z: 23 57.685 2.539 1.372 0.747 0.909 0.818 CB 1.802 23 residues pruned to eliminate duplicates Z: 27 34.848 2.303 0.810 0.611 0.885 0.769 CB 1.669 27 residues pruned to eliminate duplicates Z: 15 58.815 2.568 1.097 0.932 1.000 1.000 C 2.038 15 residues pruned to eliminate duplicates Z: 59 77.769 2.569 1.168 0.618 0.931 0.672 CB 1.762 59 residues pruned to eliminate duplicates Z: 7 3.286 1.495 0.162 0.248 1.000 0.833 CB 1.032 Z: 12 17.406 1.840 0.928 0.617 0.909 0.727 CA 1.457 12 residues pruned to eliminate duplicates Z: 55 70.871 2.554 1.120 0.629 0.907 0.685 CB 1.739 55 residues pruned to eliminate duplicates Z: 41 47.282 2.210 0.882 0.651 0.925 0.800 CB 1.688 42 residues pruned to eliminate duplicates Z: 19 44.472 2.362 0.795 0.863 1.000 0.722 CB 1.814 19 residues pruned to eliminate duplicates Z: 11 15.451 2.245 0.753 0.206 1.000 0.700 CB 1.758 10 residues pruned to eliminate duplicates Z: 15 16.515 1.964 0.775 0.541 0.857 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 22 46.248 2.268 1.069 0.816 0.952 0.762 CB 1.716 22 residues pruned to eliminate duplicates Z: 38 34.573 2.165 0.882 0.563 0.811 0.568 CB 1.619 38 residues pruned to eliminate duplicates Z: 64 65.791 2.335 1.068 0.611 0.921 0.683 CB 1.678 64 residues pruned to eliminate duplicates Z: 23 39.237 2.247 0.854 0.787 0.955 0.864 CB 1.636 23 residues pruned to eliminate duplicates Z: 32 43.730 2.304 1.225 0.588 0.871 0.742 CB 1.618 32 residues pruned to eliminate duplicates Z: 30 28.816 2.215 0.601 0.505 0.931 0.621 CB 1.613 30 residues pruned to eliminate duplicates Z: 39 64.293 2.561 1.122 0.691 0.868 0.658 CB 1.854 39 residues pruned to eliminate duplicates Z: 59 73.668 2.630 1.029 0.631 0.897 0.672 CB 1.787 59 residues pruned to eliminate duplicates Z: 22 29.792 2.452 1.131 0.437 0.810 0.571 CB 1.640 22 residues pruned to eliminate duplicates Z: 18 37.088 2.155 0.639 0.950 1.000 1.000 CB 1.756 18 residues pruned to eliminate duplicates Z: 11 21.143 2.150 0.308 0.900 1.000 0.900 CB 1.698 11 residues pruned to eliminate duplicates Z: 8 5.588 2.010 0.320 0.159 0.857 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 19 52.516 2.253 1.117 0.904 1.000 0.833 CA 1.849 19 residues pruned to eliminate duplicates Z: 18 61.865 2.550 1.201 0.923 1.000 0.706 CB 1.879 18 residues pruned to eliminate duplicates Z: 45 39.845 2.305 0.847 0.546 0.864 0.614 CB 1.561 45 residues pruned to eliminate duplicates Z: 13 25.621 2.113 0.906 0.619 1.000 0.833 CB 1.641 12 residues pruned to eliminate duplicates Z: 17 67.159 2.617 1.323 0.934 1.000 1.000 CB 1.926 17 residues pruned to eliminate duplicates Z: 11 23.798 2.138 0.468 0.914 1.000 1.000 CB 1.696 11 residues pruned to eliminate duplicates Z: 32 33.934 2.505 0.987 0.327 0.839 0.677 CB 1.765 35 residues pruned to eliminate duplicates Z: 6 13.588 2.202 0.407 0.886 1.000 0.400 C 1.416 6 residues pruned to eliminate duplicates Z: 6 3.625 1.465 0.270 0.445 0.800 0.800 N 1.153 Z: 15 18.297 2.158 0.324 0.732 0.929 0.786 CB 1.496 15 residues pruned to eliminate duplicates Z: 37 37.472 2.238 0.763 0.592 0.889 0.694 CB 1.631 37 residues pruned to eliminate duplicates Z: 8 8.215 1.872 0.562 0.382 1.000 0.714 CB 1.205 8 residues pruned to eliminate duplicates Z: 19 56.333 2.473 1.146 0.945 1.000 0.944 CB 1.732 19 residues pruned to eliminate duplicates Z: 13 28.576 2.135 0.966 0.644 1.000 0.917 CA 1.717 13 residues pruned to eliminate duplicates Z: 35 38.073 2.088 0.894 0.622 0.971 0.824 CB 1.516 35 residues pruned to eliminate duplicates Z: 26 68.999 2.711 1.191 0.745 0.920 0.680 CB 2.028 26 residues pruned to eliminate duplicates Z: 22 26.882 2.457 0.827 0.276 0.905 0.667 CB 1.860 22 residues pruned to eliminate duplicates Z: 57 73.092 2.529 1.128 0.581 0.929 0.679 CB 1.808 57 residues pruned to eliminate duplicates Z: 6 3.765 1.298 0.440 0.542 1.000 0.400 CB 0.864 Z: 18 58.882 2.555 1.244 0.909 0.941 0.882 CB 1.879 18 residues pruned to eliminate duplicates Z: 47 32.610 2.373 0.927 0.322 0.848 0.543 CB 1.509 47 residues pruned to eliminate duplicates Z: 71 59.845 2.246 0.939 0.561 0.929 0.686 CB 1.666 71 residues pruned to eliminate duplicates Z: 6 5.600 1.770 0.577 0.326 0.800 0.400 C 1.357 6 residues pruned to eliminate duplicates Z: 11 19.130 2.107 1.189 0.445 1.000 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 10 19.857 2.064 1.290 0.584 0.889 0.556 CB 1.453 10 residues pruned to eliminate duplicates Z: 70 44.957 2.234 0.667 0.521 0.928 0.638 CB 1.535 70 residues pruned to eliminate duplicates Z: 22 28.235 2.333 0.987 0.355 0.857 0.524 CB 1.815 22 residues pruned to eliminate duplicates Z: 12 23.155 1.901 0.979 0.866 0.909 0.455 CA 1.495 12 residues pruned to eliminate duplicates Z: 12 25.606 2.212 0.916 0.860 0.818 0.727 CB 1.637 12 residues pruned to eliminate duplicates Z: 19 51.347 2.448 0.972 0.907 1.000 0.944 CB 1.782 19 residues pruned to eliminate duplicates Z: 6 4.503 1.493 0.708 0.395 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 16 24.233 2.578 0.629 0.293 0.933 0.400 CB 2.014 16 residues pruned to eliminate duplicates Z: 16 22.132 2.268 0.929 0.510 0.933 0.667 CB 1.385 16 residues pruned to eliminate duplicates Z: 18 23.682 2.261 0.802 0.564 0.882 0.706 CB 1.503 18 residues pruned to eliminate duplicates Z: 12 18.934 1.913 0.472 0.866 1.000 0.727 CB 1.484 12 residues pruned to eliminate duplicates Z: 14 17.976 1.992 0.332 0.850 0.923 0.769 CB 1.508 14 residues pruned to eliminate duplicates Z: 19 40.053 2.193 0.809 0.834 1.000 0.722 CB 1.785 19 residues pruned to eliminate duplicates Z: 7 15.404 2.306 1.016 0.380 1.000 0.667 CA 1.536 7 residues pruned to eliminate duplicates Z: 20 19.998 2.026 0.696 0.504 0.947 0.579 CB 1.404 20 residues pruned to eliminate duplicates Z: 10 43.899 2.440 1.150 0.852 1.000 0.778 C 2.062 10 residues pruned to eliminate duplicates Z: 57 59.200 2.277 1.046 0.611 0.929 0.786 CB 1.646 57 residues pruned to eliminate duplicates Z: 10 8.198 1.963 0.236 0.543 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 6 5.083 1.569 0.078 0.772 0.800 0.800 N 1.321 Z: 24 38.278 2.208 0.923 0.705 0.957 0.696 CB 1.631 24 residues pruned to eliminate duplicates Z: 7 5.623 1.804 0.428 0.516 1.000 0.667 CB 0.877 7 residues pruned to eliminate duplicates Z: 40 38.021 2.316 0.934 0.451 0.872 0.462 CB 1.639 40 residues pruned to eliminate duplicates Z: 12 14.108 2.121 0.776 0.289 0.909 0.455 CB 1.575 16 residues pruned to eliminate duplicates Z: 13 26.796 2.165 0.905 0.608 1.000 0.917 CB 1.693 13 residues pruned to eliminate duplicates Z: 27 31.153 2.431 0.830 0.324 0.923 0.615 CB 1.806 27 residues pruned to eliminate duplicates Z: 6 19.223 2.263 0.795 0.817 1.000 0.600 C 1.606 6 residues pruned to eliminate duplicates Z: 40 38.038 2.193 0.843 0.570 0.923 0.692 CB 1.526 40 residues pruned to eliminate duplicates Z: 24 26.227 2.456 0.601 0.288 0.913 0.565 CB 1.931 24 residues pruned to eliminate duplicates Z: 13 27.990 2.198 0.670 0.769 1.000 0.750 CA 1.735 13 residues pruned to eliminate duplicates Z: 7 13.057 2.386 0.489 0.508 0.833 0.667 CB 1.785 7 residues pruned to eliminate duplicates Z: 18 60.430 2.459 1.146 0.904 1.000 0.882 CB 1.978 18 residues pruned to eliminate duplicates Z: 12 22.677 2.279 0.908 0.612 0.818 0.727 CB 1.728 12 residues pruned to eliminate duplicates Z: 42 50.249 2.507 0.808 0.644 0.854 0.634 CB 1.773 42 residues pruned to eliminate duplicates Z: 57 40.205 2.115 0.741 0.511 0.875 0.518 CB 1.650 57 residues pruned to eliminate duplicates Z: 17 52.615 2.602 1.138 0.704 0.938 0.750 C 2.094 17 residues pruned to eliminate duplicates Z: 66 63.973 2.530 1.036 0.459 0.923 0.600 CB 1.740 66 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 28.105 2.491 0.664 0.290 0.955 0.500 CB 1.918 23 residues pruned to eliminate duplicates Z: 25 29.110 2.372 0.890 0.315 0.875 0.458 CB 1.858 25 residues pruned to eliminate duplicates Z: 7 9.211 1.768 0.606 0.493 1.000 0.500 CA 1.334 7 residues pruned to eliminate duplicates Z: 13 22.587 2.110 0.792 0.574 1.000 0.917 CA 1.606 13 residues pruned to eliminate duplicates Z: 16 23.825 1.972 0.915 0.577 1.000 0.800 C 1.513 16 residues pruned to eliminate duplicates Z: 14 21.913 2.089 0.985 0.584 0.923 0.846 CB 1.466 14 residues pruned to eliminate duplicates Z: 13 26.565 2.112 1.025 0.543 1.000 0.750 CA 1.718 13 residues pruned to eliminate duplicates Z: 15 20.126 2.054 0.879 0.546 0.857 0.714 CB 1.554 15 residues pruned to eliminate duplicates Z: 14 25.606 2.086 0.906 0.601 1.000 0.692 C 1.622 14 residues pruned to eliminate duplicates Z: 14 20.427 2.085 0.898 0.576 0.923 0.615 CB 1.442 14 residues pruned to eliminate duplicates Z: 13 27.046 2.156 0.977 0.590 1.000 0.750 CB 1.681 13 residues pruned to eliminate duplicates Z: 44 46.028 2.217 0.779 0.599 0.977 0.651 CB 1.658 44 residues pruned to eliminate duplicates Z: 14 20.960 2.045 0.818 0.522 0.923 0.769 CB 1.657 14 residues pruned to eliminate duplicates Z: 19 55.009 2.277 1.266 0.899 1.000 0.778 CB 1.797 19 residues pruned to eliminate duplicates Z: 96 72.768 2.318 0.901 0.564 0.937 0.663 CB 1.699 96 residues pruned to eliminate duplicates Z: 68 50.832 2.193 0.842 0.589 0.896 0.657 CB 1.576 68 residues pruned to eliminate duplicates Z: 44 56.132 2.206 1.040 0.656 0.953 0.791 CB 1.726 44 residues pruned to eliminate duplicates Z: 43 52.082 2.238 0.930 0.658 0.952 0.810 CB 1.686 43 residues pruned to eliminate duplicates Z: 43 52.955 2.256 0.999 0.593 0.976 0.714 CB 1.699 43 residues pruned to eliminate duplicates Z: 62 44.429 2.147 0.834 0.559 0.885 0.689 CB 1.542 62 residues pruned to eliminate duplicates Z: 31 51.339 2.325 1.134 0.618 0.933 0.800 CB 1.810 31 residues pruned to eliminate duplicates Z: 100 65.130 2.296 0.835 0.540 0.919 0.586 CB 1.625 100 residues pruned to eliminate duplicates Z: 88 64.783 2.324 0.858 0.565 0.908 0.655 CB 1.664 88 residues pruned to eliminate duplicates Z: 32 49.956 2.250 1.123 0.628 0.968 0.710 CB 1.720 32 residues pruned to eliminate duplicates Z: 82 59.759 2.252 0.910 0.554 0.914 0.654 CB 1.603 82 residues pruned to eliminate duplicates Z: 86 71.176 2.337 0.932 0.551 0.953 0.612 CB 1.707 86 residues pruned to eliminate duplicates Z: 109 76.154 2.294 0.949 0.572 0.926 0.602 CB 1.651 109 residues pruned to eliminate duplicates Z: 86 71.201 2.322 1.043 0.575 0.906 0.635 CB 1.671 86 residues pruned to eliminate duplicates Z: 32 44.523 2.178 0.905 0.700 0.968 0.581 CB 1.660 32 residues pruned to eliminate duplicates Z: 87 67.995 2.340 0.922 0.575 0.919 0.628 CB 1.650 87 residues pruned to eliminate duplicates Z: 64 57.978 2.209 0.956 0.580 0.952 0.635 CB 1.644 64 residues pruned to eliminate duplicates Z: 42 50.264 2.225 0.924 0.668 0.951 0.512 CB 1.651 42 residues pruned to eliminate duplicates Z: 13 25.270 2.174 1.212 0.511 0.917 0.667 CB 1.637 13 residues pruned to eliminate duplicates Z: 98 71.503 2.325 0.957 0.576 0.907 0.649 CB 1.634 98 residues pruned to eliminate duplicates Z: 99 71.466 2.298 0.909 0.581 0.918 0.704 CB 1.657 99 residues pruned to eliminate duplicates Z: 89 68.744 2.325 0.863 0.588 0.932 0.659 CB 1.669 89 residues pruned to eliminate duplicates Z: 107 72.823 2.312 0.867 0.591 0.896 0.660 CB 1.676 107 residues pruned to eliminate duplicates Z: 69 49.902 2.294 0.794 0.503 0.912 0.603 CB 1.608 69 residues pruned to eliminate duplicates Z: 53 55.904 2.248 0.911 0.657 0.962 0.692 CB 1.623 53 residues pruned to eliminate duplicates Z: 44 52.100 2.261 1.075 0.619 0.953 0.767 CB 1.588 44 residues pruned to eliminate duplicates Z: 7 8.533 1.360 1.601 0.525 1.000 0.667 N 0.961 7 residues pruned to eliminate duplicates Z: 53 45.134 2.175 0.846 0.617 0.885 0.712 CB 1.578 53 residues pruned to eliminate duplicates Z: 25 30.880 2.197 0.891 0.529 0.958 0.583 CB 1.538 25 residues pruned to eliminate duplicates Z: 102 67.961 2.277 0.912 0.564 0.881 0.663 CB 1.656 102 residues pruned to eliminate duplicates Z: 82 63.726 2.316 0.904 0.557 0.914 0.617 CB 1.664 82 residues pruned to eliminate duplicates Z: 90 63.300 2.280 0.876 0.575 0.910 0.652 CB 1.604 90 residues pruned to eliminate duplicates Z: 22 38.807 2.319 1.048 0.611 0.952 0.714 CB 1.684 22 residues pruned to eliminate duplicates Z: 80 63.548 2.340 0.954 0.519 0.911 0.570 CB 1.683 80 residues pruned to eliminate duplicates Z: 109 77.288 2.349 0.855 0.588 0.926 0.685 CB 1.694 109 residues pruned to eliminate duplicates Z: 22 27.074 2.031 0.788 0.697 0.952 0.619 CB 1.428 22 residues pruned to eliminate duplicates Z: 57 46.835 2.263 0.845 0.542 0.875 0.589 CB 1.645 57 residues pruned to eliminate duplicates Z: 87 70.032 2.322 0.944 0.579 0.919 0.663 CB 1.687 87 residues pruned to eliminate duplicates Z: 100 66.072 2.285 0.825 0.566 0.899 0.657 CB 1.661 100 residues pruned to eliminate duplicates Z: 97 71.032 2.311 0.927 0.585 0.906 0.708 CB 1.656 97 residues pruned to eliminate duplicates Z: 58 42.642 2.273 0.762 0.544 0.877 0.561 CB 1.540 58 residues pruned to eliminate duplicates Z: 70 52.702 2.254 0.792 0.596 0.899 0.725 CB 1.594 70 residues pruned to eliminate duplicates Z: 100 65.164 2.267 0.887 0.568 0.919 0.687 CB 1.560 100 residues pruned to eliminate duplicates Z: 56 50.768 2.324 0.785 0.595 0.927 0.673 CB 1.626 56 residues pruned to eliminate duplicates Z: 78 64.623 2.386 0.938 0.561 0.883 0.610 CB 1.701 78 residues pruned to eliminate duplicates Z: 10 23.833 2.235 1.086 0.643 0.889 0.556 CB 1.677 10 residues pruned to eliminate duplicates Z: 38 37.337 2.188 0.890 0.518 0.892 0.622 CB 1.635 38 residues pruned to eliminate duplicates Z: 68 55.606 2.323 0.809 0.576 0.910 0.642 CB 1.649 68 residues pruned to eliminate duplicates Z: 54 58.648 2.307 0.985 0.662 0.906 0.679 CB 1.672 54 residues pruned to eliminate duplicates Z: 45 51.634 2.388 0.956 0.554 0.932 0.614 CB 1.696 45 residues pruned to eliminate duplicates Z: 17 32.215 2.387 1.078 0.527 0.938 0.688 CB 1.686 17 residues pruned to eliminate duplicates Z: 41 46.830 2.395 0.850 0.522 0.950 0.550 CB 1.723 41 residues pruned to eliminate duplicates Z: 45 50.294 2.398 0.976 0.532 0.909 0.591 CB 1.706 45 residues pruned to eliminate duplicates Z: 58 51.452 2.243 0.890 0.584 0.912 0.684 CB 1.626 58 residues pruned to eliminate duplicates Z: 66 54.301 2.292 0.853 0.559 0.892 0.631 CB 1.679 66 residues pruned to eliminate duplicates Z: 67 63.714 2.352 1.068 0.552 0.924 0.636 CB 1.658 67 residues pruned to eliminate duplicates Z: 44 46.288 2.442 0.782 0.574 0.907 0.605 CB 1.666 44 residues pruned to eliminate duplicates Z: 99 73.344 2.273 1.047 0.593 0.888 0.622 CB 1.642 99 residues pruned to eliminate duplicates Z: 46 48.537 2.348 0.880 0.552 0.911 0.667 CB 1.710 46 residues pruned to eliminate duplicates Z: 76 63.096 2.273 0.960 0.620 0.907 0.733 CB 1.611 76 residues pruned to eliminate duplicates Z: 57 42.935 2.257 0.778 0.564 0.839 0.696 CB 1.602 57 residues pruned to eliminate duplicates Z: 46 43.698 2.261 0.820 0.521 0.867 0.489 CB 1.788 46 residues pruned to eliminate duplicates Z: 55 50.727 2.297 0.887 0.592 0.870 0.648 CB 1.676 55 residues pruned to eliminate duplicates Z: 109 79.413 2.335 0.931 0.597 0.917 0.648 CB 1.686 109 residues pruned to eliminate duplicates Z: 34 36.067 2.309 0.812 0.528 0.909 0.636 CB 1.605 34 residues pruned to eliminate duplicates Z: 19 22.925 2.193 0.628 0.599 0.889 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 46 42.618 2.262 0.926 0.609 0.867 0.667 CB 1.517 46 residues pruned to eliminate duplicates Z: 22 35.860 2.294 0.952 0.578 0.952 0.714 CB 1.703 22 residues pruned to eliminate duplicates Z: 23 28.266 2.327 0.857 0.529 0.864 0.636 CB 1.569 23 residues pruned to eliminate duplicates Z: 44 46.845 2.325 1.035 0.502 0.884 0.558 CB 1.704 44 residues pruned to eliminate duplicates Z: 30 34.778 2.261 0.806 0.589 0.862 0.586 CB 1.685 30 residues pruned to eliminate duplicates Z: 33 39.377 2.317 0.843 0.559 0.938 0.625 CB 1.643 33 residues pruned to eliminate duplicates Z: 46 47.438 2.334 0.863 0.541 0.911 0.578 CB 1.716 46 residues pruned to eliminate duplicates Z: 33 40.237 2.400 0.806 0.552 0.938 0.625 CB 1.664 33 residues pruned to eliminate duplicates Z: 45 54.366 2.383 1.089 0.573 0.886 0.682 CB 1.730 45 residues pruned to eliminate duplicates Z: 45 40.596 2.320 0.771 0.534 0.841 0.636 CB 1.712 45 residues pruned to eliminate duplicates Z: 24 39.585 2.477 0.905 0.576 0.870 0.522 CB 1.870 24 residues pruned to eliminate duplicates Z: 14 22.053 2.316 0.853 0.412 0.923 0.385 CB 1.693 14 residues pruned to eliminate duplicates Z: 12 27.595 2.401 0.996 0.528 1.000 0.364 CA 1.690 12 residues pruned to eliminate duplicates Z: 99 69.970 2.279 0.873 0.612 0.929 0.694 CB 1.604 99 residues pruned to eliminate duplicates Z: 9 19.705 2.407 0.777 0.475 0.875 0.375 CB 1.909 9 residues pruned to eliminate duplicates Z: 70 64.523 2.345 0.979 0.604 0.870 0.565 CB 1.744 70 residues pruned to eliminate duplicates Z: 48 46.134 2.306 0.944 0.520 0.915 0.638 CB 1.609 48 residues pruned to eliminate duplicates Z: 22 44.866 2.553 1.081 0.599 0.905 0.571 CB 1.854 22 residues pruned to eliminate duplicates Z: 14 31.723 2.576 0.947 0.655 0.846 0.615 CB 1.795 14 residues pruned to eliminate duplicates Z: 12 42.853 2.585 1.206 0.736 0.909 0.818 CB 2.016 12 residues pruned to eliminate duplicates Z: 34 52.978 2.535 0.915 0.668 0.879 0.667 CB 1.851 34 residues pruned to eliminate duplicates Z: 13 31.424 2.501 1.023 0.676 0.833 0.667 CB 1.829 13 residues pruned to eliminate duplicates Z: 14 25.388 2.561 0.820 0.664 0.692 0.615 CB 1.874 14 residues pruned to eliminate duplicates Z: 14 25.430 2.404 0.962 0.628 0.769 0.538 CB 1.724 14 residues pruned to eliminate duplicates Z: 36 47.057 2.330 0.913 0.601 0.886 0.600 CB 1.829 36 residues pruned to eliminate duplicates Z: 12 37.429 2.598 1.108 0.730 0.818 0.636 CB 2.048 12 residues pruned to eliminate duplicates Z: 45 49.307 2.364 0.860 0.617 0.886 0.614 CB 1.707 45 residues pruned to eliminate duplicates Z: 12 39.888 2.678 1.299 0.741 0.818 0.545 CB 1.924 12 residues pruned to eliminate duplicates Z: 68 67.105 2.532 1.020 0.551 0.866 0.612 CB 1.762 68 residues pruned to eliminate duplicates Z: 13 27.569 2.526 1.052 0.691 0.750 0.500 CB 1.720 13 residues pruned to eliminate duplicates Z: 17 49.342 2.546 1.004 0.779 0.938 0.750 C 2.015 17 residues pruned to eliminate duplicates Z: 22 34.475 2.401 0.704 0.629 0.905 0.667 CB 1.800 22 residues pruned to eliminate duplicates Z: 17 40.014 2.481 0.675 0.717 0.938 0.812 CB 2.109 17 residues pruned to eliminate duplicates Z: 17 42.200 2.601 0.841 0.713 0.812 0.812 CA 2.236 17 residues pruned to eliminate duplicates Z: 18 55.778 2.504 1.019 0.739 1.000 0.765 C 2.159 18 residues pruned to eliminate duplicates Z: 17 54.817 2.695 0.770 0.784 1.000 0.938 C 2.238 17 residues pruned to eliminate duplicates Z: 20 37.155 2.460 0.801 0.727 0.947 0.789 CB 1.656 20 residues pruned to eliminate duplicates Z: 17 47.755 2.606 0.769 0.807 0.938 0.812 CB 2.114 17 residues pruned to eliminate duplicates Z: 17 58.403 2.655 1.060 0.775 0.938 0.812 CB 2.233 17 residues pruned to eliminate duplicates Z: 19 39.320 2.516 0.761 0.694 0.889 0.722 CB 1.971 19 residues pruned to eliminate duplicates Z: 18 46.618 2.656 0.880 0.740 0.882 0.824 CB 2.069 18 residues pruned to eliminate duplicates Z: 93 86.685 2.599 1.079 0.501 0.902 0.620 CB 1.854 93 residues pruned to eliminate duplicates Z: 14 76.833 2.846 1.231 0.918 1.000 0.846 C 2.366 14 residues pruned to eliminate duplicates Z: 18 53.293 2.622 1.044 0.778 0.941 0.824 CB 2.005 18 residues pruned to eliminate duplicates Z: 17 60.943 2.710 1.182 0.755 0.938 0.875 C 2.189 17 residues pruned to eliminate duplicates Z: 19 53.134 2.606 1.139 0.769 0.944 0.722 CB 1.875 19 residues pruned to eliminate duplicates Z: 39 71.780 2.568 1.188 0.633 0.895 0.605 CB 2.044 39 residues pruned to eliminate duplicates Z: 29 64.343 2.580 1.158 0.724 0.893 0.643 CB 1.999 29 residues pruned to eliminate duplicates Z: 40 57.368 2.509 1.291 0.506 0.923 0.667 CB 1.721 40 residues pruned to eliminate duplicates Z: 38 51.782 2.489 1.095 0.524 0.892 0.622 CB 1.788 38 residues pruned to eliminate duplicates Z: 45 61.081 2.542 1.268 0.537 0.909 0.705 CB 1.695 45 residues pruned to eliminate duplicates Z: 45 58.998 2.510 1.254 0.544 0.886 0.614 CB 1.698 45 residues pruned to eliminate duplicates Z: 47 54.486 2.483 1.147 0.504 0.891 0.717 CB 1.685 47 residues pruned to eliminate duplicates Z: 59 86.841 2.599 1.310 0.609 0.931 0.724 CB 1.839 59 residues pruned to eliminate duplicates Z: 57 66.056 2.544 1.125 0.576 0.893 0.679 CB 1.699 57 residues pruned to eliminate duplicates Z: 67 57.530 2.476 1.015 0.439 0.909 0.576 CB 1.663 67 residues pruned to eliminate duplicates Z: 32 59.228 2.554 1.336 0.631 0.903 0.806 CB 1.746 32 residues pruned to eliminate duplicates Z: 71 82.891 2.510 1.234 0.599 0.900 0.600 CB 1.786 71 residues pruned to eliminate duplicates Z: 83 84.632 2.570 1.174 0.507 0.902 0.610 CB 1.841 83 residues pruned to eliminate duplicates Z: 66 67.169 2.536 1.182 0.440 0.938 0.600 CB 1.708 66 residues pruned to eliminate duplicates Z: 168 111.997 2.418 1.049 0.612 0.916 0.653 CB 1.717 168 residues pruned to eliminate duplicates Z: 66 61.555 2.494 1.126 0.423 0.923 0.585 CB 1.690 66 residues pruned to eliminate duplicates Z: 42 59.441 2.509 1.266 0.532 0.902 0.610 CB 1.753 42 residues pruned to eliminate duplicates Z: 27 23.046 2.315 0.908 0.388 0.808 0.538 CB 1.426 27 residues pruned to eliminate duplicates Z: 56 74.690 2.568 1.213 0.559 0.909 0.691 CB 1.841 56 residues pruned to eliminate duplicates Z: 26 25.663 2.446 0.951 0.314 0.880 0.480 CB 1.502 26 residues pruned to eliminate duplicates Z: 49 46.231 2.517 0.994 0.326 0.938 0.562 CB 1.717 49 residues pruned to eliminate duplicates Z: 6 3.441 1.594 0.725 0.230 0.800 0.400 CA 0.958 6 residues pruned to eliminate duplicates Z: 20 21.750 2.197 1.235 0.348 0.895 0.526 CB 1.339 20 residues pruned to eliminate duplicates Z: 47 81.158 2.657 1.044 0.719 0.978 0.783 CB 1.848 47 residues pruned to eliminate duplicates Z: 67 81.648 2.604 1.099 0.571 0.939 0.667 CB 1.828 67 residues pruned to eliminate duplicates Z: 19 17.026 2.332 1.244 0.303 0.778 0.500 CB 1.227 19 residues pruned to eliminate duplicates Z: 62 76.150 2.579 1.099 0.609 0.902 0.738 CB 1.800 62 residues pruned to eliminate duplicates Z: 26 23.301 2.382 0.898 0.317 0.880 0.640 CB 1.435 26 residues pruned to eliminate duplicates Z: 59 81.748 2.603 1.292 0.595 0.897 0.672 CB 1.833 59 residues pruned to eliminate duplicates Z: 48 40.067 2.501 0.875 0.287 0.915 0.489 CB 1.730 48 residues pruned to eliminate duplicates Z: 25 22.729 2.442 0.860 0.327 0.833 0.542 CB 1.483 25 residues pruned to eliminate duplicates Z: 27 22.863 2.384 0.848 0.293 0.808 0.462 CB 1.589 27 residues pruned to eliminate duplicates Z: 15 15.241 2.493 0.869 0.303 0.857 0.500 CB 1.270 15 residues pruned to eliminate duplicates Z: 64 42.618 2.241 0.755 0.498 0.889 0.571 CB 1.538 52 residues pruned to eliminate duplicates Z: 6 8.316 1.881 0.973 0.293 0.800 0.600 C 1.580 6 residues pruned to eliminate duplicates Z: 11 21.595 2.365 1.120 0.475 0.900 0.500 CB 1.552 11 residues pruned to eliminate duplicates Z: 59 72.573 2.547 1.175 0.600 0.897 0.638 CB 1.743 59 residues pruned to eliminate duplicates Z: 8 16.698 2.453 0.706 0.632 0.857 0.571 CB 1.554 8 residues pruned to eliminate duplicates Z: 57 63.835 2.515 1.171 0.519 0.875 0.625 CB 1.752 57 residues pruned to eliminate duplicates Z: 45 57.735 2.472 1.400 0.536 0.909 0.659 CB 1.558 45 residues pruned to eliminate duplicates Z: 34 27.121 2.401 0.630 0.325 0.939 0.606 CB 1.556 34 residues pruned to eliminate duplicates Z: 93 92.930 2.596 1.184 0.554 0.891 0.630 CB 1.819 93 residues pruned to eliminate duplicates Z: 23 30.999 2.521 0.852 0.320 0.909 0.682 CB 1.898 23 residues pruned to eliminate duplicates Z: 27 27.818 2.465 0.708 0.271 0.923 0.538 CB 1.820 27 residues pruned to eliminate duplicates Z: 60 62.112 2.506 1.062 0.501 0.932 0.661 CB 1.677 60 residues pruned to eliminate duplicates Z: 65 70.786 2.558 1.141 0.474 0.938 0.578 CB 1.769 65 residues pruned to eliminate duplicates Z: 77 83.511 2.620 1.016 0.547 0.947 0.671 CB 1.828 77 residues pruned to eliminate duplicates Z: 80 78.996 2.569 1.085 0.524 0.937 0.658 CB 1.730 80 residues pruned to eliminate duplicates Z: 23 26.152 2.402 0.676 0.355 0.955 0.636 CB 1.696 23 residues pruned to eliminate duplicates Z: 28 24.862 2.355 0.815 0.257 0.889 0.519 CB 1.663 28 residues pruned to eliminate duplicates Z: 25 25.672 2.537 0.601 0.282 0.917 0.542 CB 1.801 25 residues pruned to eliminate duplicates Z: 66 54.206 2.502 0.865 0.439 0.938 0.631 CB 1.635 66 residues pruned to eliminate duplicates Z: 20 20.220 2.359 0.819 0.204 0.947 0.579 CB 1.620 20 residues pruned to eliminate duplicates Z: 24 27.456 2.421 0.759 0.290 1.000 0.565 CB 1.703 24 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 41 B: 135 CC for partial structure against native data = 39.59 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.733, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.826 for dens.mod. cycle 3 = 0.300, Contrast = 0.928, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 0.956, Connect. = 0.835 for dens.mod. cycle 5 = 0.300, Contrast = 0.970, Connect. = 0.838 for dens.mod. cycle 6 = 0.300, Contrast = 0.981, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.987, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.992, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.995, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1283 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 60.312 2.729 0.837 0.932 1.000 0.929 CB 2.245 B: 15 55.021 2.658 0.811 0.899 1.000 0.857 C 2.184 15 residues pruned to eliminate duplicates C: 15 63.931 2.725 1.001 0.930 1.000 0.929 CB 2.191 15 residues pruned to eliminate duplicates D: 15 55.047 2.687 0.746 0.918 1.000 1.000 CA 2.212 15 residues pruned to eliminate duplicates E: 14 67.731 2.879 0.883 0.922 1.000 0.923 C 2.436 15 residues pruned to eliminate duplicates F: 15 61.347 2.723 0.953 0.899 1.000 0.857 C 2.203 15 residues pruned to eliminate duplicates G: 15 60.729 2.714 0.909 0.911 1.000 0.929 CB 2.221 15 residues pruned to eliminate duplicates H: 13 45.602 2.760 0.409 0.942 1.000 0.833 CB 2.349 13 residues pruned to eliminate duplicates I: 15 71.161 2.668 1.370 0.950 1.000 1.000 CB 2.075 15 residues pruned to eliminate duplicates J: 18 81.767 2.677 1.489 0.943 1.000 0.882 CB 2.063 K: 18 65.336 2.629 1.128 0.930 1.000 0.824 CB 1.981 18 residues pruned to eliminate duplicates L: 15 53.138 2.528 0.877 0.939 1.000 1.000 CB 2.080 15 residues pruned to eliminate duplicates M: 16 34.833 2.439 0.399 0.927 1.000 0.933 CB 1.847 16 residues pruned to eliminate duplicates N: 18 74.344 2.669 1.335 0.933 1.000 0.882 CB 2.019 18 residues pruned to eliminate duplicates O: 19 55.194 2.494 0.941 0.894 1.000 0.889 CB 1.927 19 residues pruned to eliminate duplicates P: 19 58.529 2.456 1.191 0.894 1.000 0.833 CB 1.839 19 residues pruned to eliminate duplicates Q: 11 42.638 2.460 1.061 0.900 1.000 0.500 C 1.900 R: 18 70.713 2.630 1.318 0.939 1.000 0.882 CB 1.955 18 residues pruned to eliminate duplicates S: 11 36.619 2.472 0.966 0.879 0.900 0.600 CB 1.920 11 residues pruned to eliminate duplicates T: 18 79.545 2.673 1.541 0.943 1.000 0.941 CB 1.968 18 residues pruned to eliminate duplicates U: 15 62.623 2.569 1.473 0.904 0.929 0.857 CB 2.021 15 residues pruned to eliminate duplicates V: 18 71.029 2.604 1.470 0.930 1.000 0.824 CB 1.873 18 residues pruned to eliminate duplicates W: 14 49.600 2.691 0.822 0.862 0.923 0.769 C 2.231 14 residues pruned to eliminate duplicates X: 10 43.222 2.709 0.743 0.903 1.000 0.889 CB 2.175 10 residues pruned to eliminate duplicates Y: 17 75.568 2.749 1.285 0.944 1.000 0.938 CB 2.083 17 residues pruned to eliminate duplicates Z: 18 67.467 2.649 1.261 0.945 1.000 0.941 CB 1.891 18 residues pruned to eliminate duplicates Z: 18 75.303 2.669 1.417 0.940 1.000 0.941 CB 1.967 18 residues pruned to eliminate duplicates Z: 48 87.431 2.650 1.321 0.696 0.957 0.702 CB 1.810 36 residues pruned to eliminate duplicates Z: 19 56.744 2.473 1.103 0.897 1.000 0.833 CB 1.841 19 residues pruned to eliminate duplicates Z: 11 35.987 2.420 1.046 0.855 0.900 0.800 CB 1.885 11 residues pruned to eliminate duplicates Z: 17 74.332 2.760 1.236 0.945 1.000 0.938 CB 2.084 17 residues pruned to eliminate duplicates Z: 53 53.598 2.413 0.874 0.556 0.885 0.596 CB 1.759 11 residues pruned to eliminate duplicates Z: 15 59.741 2.749 0.913 0.912 1.000 0.929 CB 2.150 15 residues pruned to eliminate duplicates Z: 15 66.661 2.655 1.287 0.874 1.000 0.857 C 2.135 15 residues pruned to eliminate duplicates Z: 18 75.487 2.630 1.455 0.943 1.000 0.882 CB 1.965 18 residues pruned to eliminate duplicates Z: 18 72.081 2.616 1.337 0.945 1.000 0.765 CB 1.979 18 residues pruned to eliminate duplicates Z: 18 55.318 2.585 0.953 0.938 1.000 0.882 CB 1.847 18 residues pruned to eliminate duplicates Z: 11 34.496 2.258 1.480 0.894 0.900 0.700 CA 1.552 11 residues pruned to eliminate duplicates Z: 11 40.901 2.496 1.016 0.907 1.000 0.800 CB 1.827 11 residues pruned to eliminate duplicates Z: 15 67.974 2.551 1.474 0.941 1.000 1.000 C 1.997 15 residues pruned to eliminate duplicates Z: 18 74.698 2.619 1.568 0.938 1.000 0.824 CB 1.873 18 residues pruned to eliminate duplicates Z: 8 9.676 1.869 0.346 0.858 1.000 0.571 CB 1.070 Z: 18 80.091 2.647 1.639 0.945 1.000 0.824 CB 1.924 18 residues pruned to eliminate duplicates Z: 88 61.566 2.297 0.815 0.561 0.908 0.655 CB 1.644 44 residues pruned to eliminate duplicates Z: 17 75.389 2.721 1.329 0.948 1.000 0.938 CB 2.054 17 residues pruned to eliminate duplicates Z: 47 38.101 2.449 0.823 0.350 0.870 0.500 CB 1.703 22 residues pruned to eliminate duplicates Z: 9 15.393 2.346 0.350 0.646 0.875 0.500 C 1.714 9 residues pruned to eliminate duplicates Z: 17 37.924 2.292 0.616 0.935 1.000 0.938 CA 1.784 17 residues pruned to eliminate duplicates Z: 17 66.973 2.715 1.095 0.941 1.000 0.938 CB 2.043 17 residues pruned to eliminate duplicates Z: 34 39.870 2.355 0.845 0.542 0.909 0.697 CB 1.685 34 residues pruned to eliminate duplicates Z: 18 38.668 2.185 0.728 0.944 1.000 1.000 CB 1.719 18 residues pruned to eliminate duplicates Z: 8 15.434 2.351 0.691 0.519 0.857 0.571 CB 1.680 8 residues pruned to eliminate duplicates Z: 12 20.271 2.106 0.340 0.842 1.000 0.818 CB 1.614 12 residues pruned to eliminate duplicates Z: 6 12.687 2.249 0.206 0.887 1.000 0.800 CA 1.508 6 residues pruned to eliminate duplicates Z: 12 31.148 2.265 0.893 0.894 1.000 0.727 CB 1.571 12 residues pruned to eliminate duplicates Z: 15 46.387 2.591 0.643 0.902 1.000 0.929 C 2.078 15 residues pruned to eliminate duplicates Z: 36 27.772 2.102 0.801 0.453 0.886 0.486 CB 1.468 36 residues pruned to eliminate duplicates Z: 18 37.454 2.145 0.758 0.931 1.000 0.882 CB 1.683 18 residues pruned to eliminate duplicates Z: 17 40.658 2.286 0.712 0.940 1.000 1.000 CA 1.804 17 residues pruned to eliminate duplicates Z: 19 36.054 2.048 0.772 0.933 1.000 0.889 CB 1.634 19 residues pruned to eliminate duplicates Z: 12 22.822 2.166 1.177 0.534 0.818 0.636 CB 1.725 12 residues pruned to eliminate duplicates Z: 16 40.824 2.371 0.602 0.929 1.000 0.933 CB 1.941 16 residues pruned to eliminate duplicates Z: 12 20.938 2.089 0.507 0.868 1.000 0.818 CB 1.466 12 residues pruned to eliminate duplicates Z: 17 19.964 1.907 0.788 0.549 0.938 0.625 C 1.489 Z: 21 42.908 2.175 0.801 0.894 1.000 0.800 CB 1.756 20 residues pruned to eliminate duplicates Z: 6 12.507 2.177 0.773 0.562 1.000 0.600 CB 1.364 6 residues pruned to eliminate duplicates Z: 15 48.275 2.586 0.700 0.923 1.000 1.000 CB 2.061 15 residues pruned to eliminate duplicates Z: 20 40.488 2.242 0.797 0.901 0.947 0.895 CB 1.737 20 residues pruned to eliminate duplicates Z: 33 46.104 2.350 1.055 0.596 0.938 0.719 CB 1.643 33 residues pruned to eliminate duplicates Z: 8 34.243 2.576 0.759 0.921 1.000 0.857 CA 2.011 8 residues pruned to eliminate duplicates Z: 20 41.051 2.243 0.815 0.862 0.947 0.842 CB 1.793 20 residues pruned to eliminate duplicates Z: 14 26.451 2.095 0.902 0.594 1.000 0.769 CB 1.683 13 residues pruned to eliminate duplicates Z: 13 25.629 2.186 0.752 0.610 1.000 0.833 CB 1.740 17 residues pruned to eliminate duplicates Z: 19 41.067 2.342 0.583 0.917 1.000 0.944 CB 1.843 20 residues pruned to eliminate duplicates Z: 18 34.482 2.159 0.553 0.934 1.000 1.000 CB 1.739 18 residues pruned to eliminate duplicates Z: 6 8.249 2.205 0.089 0.800 0.800 0.400 CA 1.477 6 residues pruned to eliminate duplicates Z: 31 40.731 2.300 1.019 0.540 0.933 0.567 CB 1.650 31 residues pruned to eliminate duplicates Z: 149 99.198 2.464 0.969 0.548 0.912 0.635 CB 1.758 147 residues pruned to eliminate duplicates Z: 21 36.812 2.144 0.627 0.895 1.000 0.800 CB 1.692 21 residues pruned to eliminate duplicates Z: 21 40.842 2.148 0.804 0.880 1.000 0.800 CB 1.708 21 residues pruned to eliminate duplicates Z: 12 27.598 2.072 0.629 0.914 1.000 0.909 CA 1.744 12 residues pruned to eliminate duplicates Z: 13 24.341 1.973 0.639 0.884 1.000 0.917 CA 1.571 13 residues pruned to eliminate duplicates Z: 12 27.183 2.137 0.707 0.875 1.000 0.909 CB 1.634 12 residues pruned to eliminate duplicates Z: 20 51.203 2.291 0.952 0.894 1.000 0.842 CA 1.885 19 residues pruned to eliminate duplicates Z: 14 77.342 2.731 1.464 0.946 1.000 1.000 C 2.205 14 residues pruned to eliminate duplicates Z: 7 9.870 1.829 0.758 0.606 1.000 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 12 20.597 2.109 0.426 0.848 1.000 0.909 CB 1.532 12 residues pruned to eliminate duplicates Z: 79 85.076 2.568 1.199 0.603 0.897 0.628 CB 1.722 79 residues pruned to eliminate duplicates Z: 27 26.270 2.361 0.717 0.291 0.885 0.538 CB 1.815 27 residues pruned to eliminate duplicates Z: 18 28.654 2.176 0.302 0.926 1.000 1.000 CA 1.720 18 residues pruned to eliminate duplicates Z: 40 23.364 2.366 0.516 0.359 0.872 0.538 CB 1.392 40 residues pruned to eliminate duplicates Z: 12 21.381 2.032 0.466 0.886 1.000 1.000 CB 1.561 12 residues pruned to eliminate duplicates Z: 13 21.573 2.072 0.430 0.863 1.000 0.667 CB 1.541 13 residues pruned to eliminate duplicates Z: 12 25.620 2.111 0.591 0.887 1.000 0.818 CB 1.658 12 residues pruned to eliminate duplicates Z: 6 18.070 2.323 0.506 0.863 1.000 0.400 CA 1.695 6 residues pruned to eliminate duplicates Z: 89 61.115 2.245 0.846 0.596 0.920 0.705 CB 1.558 89 residues pruned to eliminate duplicates Z: 14 46.889 2.394 1.119 0.893 1.000 0.615 CB 1.840 14 residues pruned to eliminate duplicates Z: 20 34.712 2.138 0.566 0.899 0.947 0.632 CB 1.795 20 residues pruned to eliminate duplicates Z: 43 36.611 2.214 0.606 0.552 0.905 0.690 CB 1.669 43 residues pruned to eliminate duplicates Z: 11 42.096 2.423 1.116 0.912 1.000 0.700 C 1.839 11 residues pruned to eliminate duplicates Z: 50 37.708 2.234 0.826 0.490 0.878 0.633 CB 1.520 50 residues pruned to eliminate duplicates Z: 22 32.796 2.255 1.136 0.531 0.905 0.619 CB 1.592 22 residues pruned to eliminate duplicates Z: 19 42.361 2.300 0.667 0.911 1.000 0.889 CB 1.844 19 residues pruned to eliminate duplicates Z: 31 45.409 2.239 0.904 0.707 0.967 0.733 CB 1.667 31 residues pruned to eliminate duplicates Z: 60 40.903 2.199 0.758 0.501 0.898 0.610 CB 1.532 60 residues pruned to eliminate duplicates Z: 128 94.000 2.540 0.939 0.528 0.906 0.661 CB 1.820 128 residues pruned to eliminate duplicates Z: 15 49.160 2.773 0.495 0.916 1.000 0.929 CA 2.238 15 residues pruned to eliminate duplicates Z: 16 15.851 2.127 0.781 0.319 0.800 0.333 CB 1.650 16 residues pruned to eliminate duplicates Z: 19 31.213 2.044 0.568 0.915 1.000 1.000 CB 1.622 19 residues pruned to eliminate duplicates Z: 18 39.839 2.347 0.692 0.884 0.941 0.765 CB 1.868 18 residues pruned to eliminate duplicates Z: 33 35.157 2.298 0.893 0.494 0.875 0.562 CB 1.643 33 residues pruned to eliminate duplicates Z: 42 49.245 2.288 0.734 0.703 0.951 0.780 CB 1.693 42 residues pruned to eliminate duplicates Z: 13 17.832 1.971 0.303 0.855 1.000 0.750 CA 1.479 13 residues pruned to eliminate duplicates Z: 11 16.159 1.904 0.245 0.864 1.000 0.900 CA 1.580 11 residues pruned to eliminate duplicates Z: 8 14.297 2.018 0.702 0.745 0.857 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 11 33.193 2.194 0.965 0.913 1.000 0.900 CB 1.723 11 residues pruned to eliminate duplicates Z: 9 19.367 2.289 0.955 0.548 0.875 0.500 CB 1.669 9 residues pruned to eliminate duplicates Z: 14 20.199 2.050 0.758 0.524 0.923 0.692 C 1.645 13 residues pruned to eliminate duplicates Z: 21 36.067 2.115 0.833 0.841 0.950 0.750 CB 1.633 21 residues pruned to eliminate duplicates Z: 18 41.762 2.196 0.795 0.945 1.000 0.941 CB 1.779 18 residues pruned to eliminate duplicates Z: 20 45.733 2.253 0.944 0.896 0.947 0.789 CB 1.810 20 residues pruned to eliminate duplicates Z: 14 50.854 2.675 0.989 0.713 1.000 0.923 C 2.184 14 residues pruned to eliminate duplicates Z: 55 49.985 2.263 0.829 0.599 0.926 0.648 CB 1.615 55 residues pruned to eliminate duplicates Z: 25 20.981 2.223 0.797 0.258 0.875 0.500 CB 1.616 25 residues pruned to eliminate duplicates Z: 44 35.937 2.235 0.739 0.488 0.930 0.581 CB 1.534 44 residues pruned to eliminate duplicates Z: 11 26.117 2.191 0.565 0.897 1.000 0.900 CB 1.725 11 residues pruned to eliminate duplicates Z: 53 53.305 2.407 0.862 0.608 0.885 0.673 CB 1.683 53 residues pruned to eliminate duplicates Z: 12 17.050 2.079 0.150 0.890 1.000 0.909 CB 1.547 12 residues pruned to eliminate duplicates Z: 90 60.437 2.297 0.775 0.551 0.910 0.562 CB 1.643 90 residues pruned to eliminate duplicates Z: 24 54.167 2.558 1.251 0.740 0.870 0.739 CB 1.818 24 residues pruned to eliminate duplicates Z: 13 24.436 2.135 0.881 0.575 1.000 0.833 CB 1.633 15 residues pruned to eliminate duplicates Z: 31 39.404 2.283 0.816 0.681 0.900 0.800 CB 1.634 31 residues pruned to eliminate duplicates Z: 19 45.954 2.143 1.155 0.859 1.000 0.833 CB 1.726 19 residues pruned to eliminate duplicates Z: 24 25.222 2.427 0.711 0.326 0.913 0.609 CB 1.678 24 residues pruned to eliminate duplicates Z: 46 42.430 2.328 0.731 0.518 0.933 0.600 CB 1.653 46 residues pruned to eliminate duplicates Z: 12 24.875 2.042 0.727 0.860 1.000 0.818 CB 1.564 12 residues pruned to eliminate duplicates Z: 23 29.093 2.307 0.465 0.649 0.955 0.682 CB 1.672 23 residues pruned to eliminate duplicates Z: 30 37.356 2.279 0.956 0.564 0.897 0.724 CB 1.631 30 residues pruned to eliminate duplicates Z: 7 9.434 1.942 0.807 0.543 0.667 0.500 N 1.579 7 residues pruned to eliminate duplicates Z: 69 74.861 2.512 1.194 0.548 0.882 0.544 CB 1.781 69 residues pruned to eliminate duplicates Z: 33 35.766 2.277 0.746 0.617 0.906 0.719 CB 1.571 33 residues pruned to eliminate duplicates Z: 16 49.100 2.750 0.536 0.842 1.000 0.867 CB 2.237 16 residues pruned to eliminate duplicates Z: 12 19.314 2.083 0.272 0.874 1.000 0.909 CB 1.599 12 residues pruned to eliminate duplicates Z: 40 31.484 2.408 0.811 0.375 0.897 0.487 CB 1.472 40 residues pruned to eliminate duplicates Z: 32 49.668 2.244 1.070 0.685 0.968 0.710 CB 1.674 32 residues pruned to eliminate duplicates Z: 15 53.507 2.497 1.269 0.872 0.929 0.857 C 1.982 15 residues pruned to eliminate duplicates Z: 17 29.000 2.550 0.844 0.446 0.812 0.688 CB 2.005 17 residues pruned to eliminate duplicates Z: 11 25.452 2.098 0.840 0.747 1.000 0.800 CB 1.672 11 residues pruned to eliminate duplicates Z: 61 57.638 2.470 0.978 0.493 0.917 0.600 CB 1.674 61 residues pruned to eliminate duplicates Z: 45 53.340 2.469 1.184 0.515 0.864 0.659 CB 1.701 45 residues pruned to eliminate duplicates Z: 39 84.307 2.728 1.221 0.739 0.921 0.684 CB 1.977 39 residues pruned to eliminate duplicates Z: 38 50.817 2.463 1.322 0.571 0.865 0.676 CB 1.578 38 residues pruned to eliminate duplicates Z: 21 40.895 2.103 0.978 0.874 0.950 0.750 CB 1.685 21 residues pruned to eliminate duplicates Z: 16 58.220 2.563 1.566 0.747 0.933 0.867 CB 1.965 16 residues pruned to eliminate duplicates Z: 20 23.556 2.431 0.905 0.432 0.789 0.632 CB 1.586 20 residues pruned to eliminate duplicates Z: 15 57.852 2.569 1.101 0.935 1.000 0.929 C 1.995 15 residues pruned to eliminate duplicates Z: 20 45.057 2.243 0.848 0.899 1.000 0.737 CB 1.782 20 residues pruned to eliminate duplicates Z: 14 58.840 2.472 1.495 0.913 1.000 0.923 CB 1.872 14 residues pruned to eliminate duplicates Z: 9 13.415 2.136 0.802 0.614 1.000 0.375 CB 1.107 9 residues pruned to eliminate duplicates Z: 36 45.815 2.187 0.891 0.704 0.971 0.829 CB 1.600 37 residues pruned to eliminate duplicates Z: 9 12.253 2.316 0.571 0.220 1.000 0.750 CB 1.653 9 residues pruned to eliminate duplicates Z: 7 9.928 1.878 0.567 0.847 0.833 0.500 CA 1.227 7 residues pruned to eliminate duplicates Z: 18 57.367 2.488 0.975 0.938 1.000 0.941 CB 1.969 18 residues pruned to eliminate duplicates Z: 32 65.226 2.540 1.450 0.640 0.968 0.677 CB 1.706 32 residues pruned to eliminate duplicates Z: 9 13.808 2.114 1.034 0.246 0.875 0.500 CB 1.741 9 residues pruned to eliminate duplicates Z: 46 37.621 2.356 0.944 0.332 0.889 0.533 CB 1.655 43 residues pruned to eliminate duplicates Z: 12 21.943 2.336 0.917 0.507 0.818 0.455 CA 1.793 12 residues pruned to eliminate duplicates Z: 10 9.528 2.112 0.677 0.368 0.778 0.556 CB 1.328 10 residues pruned to eliminate duplicates Z: 17 35.620 2.172 0.615 0.901 1.000 0.875 CB 1.811 17 residues pruned to eliminate duplicates Z: 18 25.513 2.199 0.685 0.599 0.941 0.824 CB 1.614 18 residues pruned to eliminate duplicates Z: 15 28.475 2.341 0.910 0.705 0.857 0.643 CB 1.647 15 residues pruned to eliminate duplicates Z: 15 14.513 2.018 0.786 0.411 0.714 0.500 CB 1.655 15 residues pruned to eliminate duplicates Z: 46 24.449 2.366 0.701 0.286 0.778 0.444 CB 1.481 46 residues pruned to eliminate duplicates Z: 13 67.880 2.805 1.183 0.888 1.000 0.833 CB 2.305 13 residues pruned to eliminate duplicates Z: 8 16.515 2.401 0.815 0.616 0.714 0.714 C 1.797 8 residues pruned to eliminate duplicates Z: 11 29.129 2.442 0.805 0.797 0.900 0.800 CB 1.791 11 residues pruned to eliminate duplicates Z: 27 28.462 2.219 0.591 0.594 0.923 0.654 CB 1.565 27 residues pruned to eliminate duplicates Z: 19 61.299 2.476 1.232 0.901 1.000 0.833 CB 1.866 19 residues pruned to eliminate duplicates Z: 18 27.613 2.095 0.355 0.916 1.000 1.000 CB 1.666 18 residues pruned to eliminate duplicates Z: 7 3.469 1.414 0.562 0.328 1.000 0.500 CB 0.774 Z: 10 27.726 2.146 0.856 0.887 1.000 0.444 CB 1.673 10 residues pruned to eliminate duplicates Z: 8 3.828 1.414 0.794 0.292 0.714 0.429 CB 1.008 8 residues pruned to eliminate duplicates Z: 12 25.841 2.151 0.894 0.607 1.000 0.909 CB 1.728 12 residues pruned to eliminate duplicates Z: 30 57.512 2.496 1.266 0.606 0.897 0.655 CB 1.904 30 residues pruned to eliminate duplicates Z: 68 56.535 2.281 0.826 0.596 0.925 0.716 CB 1.635 68 residues pruned to eliminate duplicates Z: 11 29.597 2.180 0.794 0.922 1.000 0.900 CB 1.682 11 residues pruned to eliminate duplicates Z: 6 2.335 1.410 0.374 0.640 0.800 0.800 CB 0.591 Z: 59 56.710 2.307 0.829 0.641 0.931 0.690 CB 1.660 59 residues pruned to eliminate duplicates Z: 18 60.389 2.552 1.083 0.878 1.000 0.824 CB 1.999 18 residues pruned to eliminate duplicates Z: 10 16.282 2.034 1.112 0.602 0.778 0.667 CB 1.473 10 residues pruned to eliminate duplicates Z: 11 15.619 2.387 0.820 0.305 0.900 0.600 CB 1.569 11 residues pruned to eliminate duplicates Z: 11 27.440 1.966 0.988 0.896 1.000 0.900 CA 1.590 11 residues pruned to eliminate duplicates Z: 47 45.883 2.419 1.039 0.523 0.891 0.609 CB 1.504 47 residues pruned to eliminate duplicates Z: 12 24.351 1.926 0.860 0.891 1.000 0.545 CB 1.474 12 residues pruned to eliminate duplicates Z: 51 62.721 2.508 1.084 0.585 0.920 0.700 CB 1.701 51 residues pruned to eliminate duplicates Z: 12 34.769 2.532 0.698 0.649 1.000 0.909 CA 2.121 12 residues pruned to eliminate duplicates Z: 14 45.613 2.784 0.432 0.908 1.000 0.923 CB 2.254 14 residues pruned to eliminate duplicates Z: 18 14.978 2.246 0.388 0.216 0.941 0.706 CB 1.729 18 residues pruned to eliminate duplicates Z: 42 63.011 2.543 1.366 0.567 0.902 0.683 CB 1.698 42 residues pruned to eliminate duplicates Z: 66 48.958 2.333 0.694 0.544 0.908 0.600 CB 1.621 66 residues pruned to eliminate duplicates Z: 12 27.126 2.007 0.778 0.888 1.000 0.818 CA 1.652 12 residues pruned to eliminate duplicates Z: 66 63.828 2.526 1.113 0.464 0.892 0.723 CB 1.725 72 residues pruned to eliminate duplicates Z: 13 24.145 2.162 0.680 0.614 1.000 0.917 CB 1.722 13 residues pruned to eliminate duplicates Z: 44 41.134 2.335 0.720 0.477 0.907 0.581 CB 1.762 44 residues pruned to eliminate duplicates Z: 58 80.064 2.595 1.244 0.613 0.912 0.684 CB 1.793 58 residues pruned to eliminate duplicates Z: 8 11.904 1.777 1.012 0.427 0.857 0.714 C 1.584 8 residues pruned to eliminate duplicates Z: 60 49.409 2.210 0.749 0.617 0.932 0.678 CB 1.597 60 residues pruned to eliminate duplicates Z: 11 34.490 2.465 1.203 0.620 0.900 0.700 C 1.992 11 residues pruned to eliminate duplicates Z: 73 51.186 2.237 0.778 0.542 0.889 0.653 CB 1.638 73 residues pruned to eliminate duplicates Z: 21 35.101 2.227 0.956 0.697 0.900 0.650 CB 1.673 21 residues pruned to eliminate duplicates Z: 13 20.520 2.131 0.633 0.546 1.000 0.917 CB 1.627 13 residues pruned to eliminate duplicates Z: 13 41.464 2.705 0.486 0.887 1.000 0.917 CB 2.147 13 residues pruned to eliminate duplicates Z: 18 59.966 2.608 1.028 0.938 1.000 0.941 CB 1.913 18 residues pruned to eliminate duplicates Z: 12 14.832 2.035 0.097 0.843 1.000 0.909 CB 1.490 12 residues pruned to eliminate duplicates Z: 20 27.975 2.467 0.983 0.286 0.947 0.579 CB 1.763 20 residues pruned to eliminate duplicates Z: 7 6.462 1.694 0.383 0.399 1.000 0.833 C 1.253 8 residues pruned to eliminate duplicates Z: 6 2.371 1.564 -0.122 0.303 1.000 0.400 C 0.961 Z: 16 15.862 2.187 0.891 0.444 0.800 0.533 CB 1.311 16 residues pruned to eliminate duplicates Z: 10 14.141 2.484 0.888 0.359 0.778 0.667 CB 1.506 10 residues pruned to eliminate duplicates Z: 38 51.561 2.375 1.017 0.600 0.919 0.649 CB 1.750 38 residues pruned to eliminate duplicates Z: 18 22.367 2.309 0.679 0.359 0.941 0.529 CB 1.732 18 residues pruned to eliminate duplicates Z: 71 70.207 2.438 1.086 0.565 0.857 0.643 CB 1.807 71 residues pruned to eliminate duplicates Z: 11 5.731 1.724 0.851 0.279 0.600 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 31 46.724 2.523 0.915 0.659 0.933 0.833 CB 1.632 31 residues pruned to eliminate duplicates Z: 9 3.747 1.424 0.386 0.392 0.875 0.375 N 0.860 Z: 8 8.761 1.931 1.155 0.319 0.857 0.571 CA 1.133 8 residues pruned to eliminate duplicates Z: 7 6.766 1.893 0.126 0.522 1.000 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 54 54.536 2.281 0.806 0.678 0.906 0.717 CB 1.705 54 residues pruned to eliminate duplicates Z: 12 17.066 2.066 0.879 0.547 1.000 0.636 CB 1.266 12 residues pruned to eliminate duplicates Z: 11 14.098 1.833 0.627 0.779 0.900 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 19 19.550 2.435 0.556 0.307 0.944 0.389 CB 1.595 19 residues pruned to eliminate duplicates Z: 6 10.781 2.241 0.702 0.406 0.800 0.600 CB 1.743 6 residues pruned to eliminate duplicates Z: 6 21.881 2.371 0.754 0.839 1.000 0.600 CA 1.757 6 residues pruned to eliminate duplicates Z: 7 10.891 2.070 1.151 0.430 0.833 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 28 31.421 2.200 0.890 0.628 0.889 0.630 CB 1.450 28 residues pruned to eliminate duplicates Z: 8 5.578 1.543 0.395 0.386 0.857 0.429 CB 1.290 Z: 17 41.933 2.425 1.264 0.819 0.938 0.875 CB 1.543 17 residues pruned to eliminate duplicates Z: 13 25.361 2.222 0.597 0.702 1.000 0.917 CB 1.716 13 residues pruned to eliminate duplicates Z: 43 67.535 2.536 0.978 0.633 0.952 0.762 CB 1.926 43 residues pruned to eliminate duplicates Z: 28 26.716 2.344 0.766 0.337 0.889 0.519 CB 1.670 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 21.769 2.174 0.646 0.564 1.000 0.833 CB 1.650 13 residues pruned to eliminate duplicates Z: 16 18.075 1.919 0.589 0.529 1.000 0.733 C 1.487 16 residues pruned to eliminate duplicates Z: 15 17.254 1.978 0.650 0.473 0.929 0.714 C 1.564 15 residues pruned to eliminate duplicates Z: 6 6.856 1.555 1.013 0.453 1.000 0.600 C 1.028 6 residues pruned to eliminate duplicates Z: 13 26.110 2.186 0.913 0.576 1.000 0.833 CB 1.675 13 residues pruned to eliminate duplicates Z: 13 26.051 2.160 0.892 0.580 1.000 0.833 CB 1.704 13 residues pruned to eliminate duplicates Z: 87 64.863 2.289 0.792 0.587 0.942 0.709 CB 1.664 87 residues pruned to eliminate duplicates Z: 21 34.869 2.158 0.857 0.776 0.950 0.600 CB 1.605 21 residues pruned to eliminate duplicates Z: 45 45.741 2.201 0.890 0.548 0.977 0.705 CB 1.619 45 residues pruned to eliminate duplicates Z: 46 51.603 2.188 0.943 0.615 0.978 0.733 CB 1.659 46 residues pruned to eliminate duplicates Z: 86 64.681 2.341 0.841 0.579 0.906 0.635 CB 1.666 86 residues pruned to eliminate duplicates Z: 43 53.647 2.309 0.979 0.618 0.952 0.786 CB 1.702 43 residues pruned to eliminate duplicates Z: 20 43.922 2.290 0.704 0.898 1.000 0.947 CB 1.847 20 residues pruned to eliminate duplicates Z: 24 37.808 2.294 0.891 0.704 0.913 0.870 CB 1.654 24 residues pruned to eliminate duplicates Z: 37 39.122 2.159 0.873 0.621 0.917 0.778 CB 1.570 37 residues pruned to eliminate duplicates Z: 37 44.098 2.169 0.811 0.659 0.972 0.806 CB 1.661 37 residues pruned to eliminate duplicates Z: 19 31.952 2.048 0.554 0.950 1.000 1.000 CB 1.632 19 residues pruned to eliminate duplicates Z: 32 46.506 2.257 0.843 0.722 0.968 0.774 CB 1.698 32 residues pruned to eliminate duplicates Z: 53 55.612 2.277 0.863 0.651 0.962 0.731 CB 1.643 53 residues pruned to eliminate duplicates Z: 44 51.310 2.242 0.950 0.597 0.977 0.721 CB 1.671 44 residues pruned to eliminate duplicates Z: 19 40.448 2.071 0.928 0.940 1.000 0.944 CB 1.659 19 residues pruned to eliminate duplicates Z: 44 50.371 2.279 0.954 0.610 0.930 0.721 CB 1.670 44 residues pruned to eliminate duplicates Z: 63 62.381 2.244 0.934 0.630 0.968 0.677 CB 1.669 63 residues pruned to eliminate duplicates Z: 20 50.467 2.303 0.923 0.894 1.000 0.789 CA 1.875 20 residues pruned to eliminate duplicates Z: 88 70.380 2.280 0.885 0.605 0.954 0.759 CB 1.665 88 residues pruned to eliminate duplicates Z: 89 63.633 2.323 0.748 0.562 0.955 0.670 CB 1.648 89 residues pruned to eliminate duplicates Z: 43 50.584 2.302 0.872 0.665 0.929 0.762 CB 1.675 43 residues pruned to eliminate duplicates Z: 54 54.503 2.267 0.871 0.656 0.943 0.792 CB 1.620 54 residues pruned to eliminate duplicates Z: 54 54.275 2.281 0.846 0.641 0.943 0.774 CB 1.645 54 residues pruned to eliminate duplicates Z: 44 50.829 2.254 0.858 0.619 0.953 0.767 CB 1.734 44 residues pruned to eliminate duplicates Z: 69 55.515 2.286 0.869 0.533 0.912 0.588 CB 1.673 69 residues pruned to eliminate duplicates Z: 15 20.334 2.061 1.022 0.381 0.929 0.571 CB 1.594 15 residues pruned to eliminate duplicates Z: 87 66.475 2.295 0.813 0.602 0.942 0.721 CB 1.659 87 residues pruned to eliminate duplicates Z: 63 51.423 2.240 0.789 0.620 0.919 0.774 CB 1.582 63 residues pruned to eliminate duplicates Z: 53 57.665 2.300 0.899 0.660 0.942 0.808 CB 1.676 53 residues pruned to eliminate duplicates Z: 54 54.223 2.253 0.828 0.643 0.962 0.736 CB 1.644 54 residues pruned to eliminate duplicates Z: 97 64.440 2.266 0.888 0.527 0.917 0.573 CB 1.634 97 residues pruned to eliminate duplicates Z: 11 22.818 2.113 0.516 0.859 1.000 0.700 CB 1.658 11 residues pruned to eliminate duplicates Z: 57 46.979 2.278 0.752 0.548 0.893 0.643 CB 1.682 57 residues pruned to eliminate duplicates Z: 58 49.467 2.208 0.766 0.584 0.912 0.614 CB 1.699 58 residues pruned to eliminate duplicates Z: 101 70.217 2.292 0.850 0.552 0.940 0.660 CB 1.675 101 residues pruned to eliminate duplicates Z: 58 44.402 2.290 0.696 0.550 0.877 0.579 CB 1.644 58 residues pruned to eliminate duplicates Z: 23 28.631 2.294 0.733 0.559 0.909 0.727 CB 1.594 23 residues pruned to eliminate duplicates Z: 46 40.801 2.265 0.775 0.590 0.867 0.733 CB 1.601 46 residues pruned to eliminate duplicates Z: 60 48.825 2.306 0.761 0.538 0.915 0.559 CB 1.647 60 residues pruned to eliminate duplicates Z: 96 66.654 2.332 0.829 0.596 0.905 0.674 CB 1.617 96 residues pruned to eliminate duplicates Z: 29 32.692 2.240 0.714 0.595 0.929 0.607 CB 1.583 29 residues pruned to eliminate duplicates Z: 76 62.826 2.361 0.852 0.560 0.920 0.653 CB 1.702 76 residues pruned to eliminate duplicates Z: 32 32.100 2.195 0.857 0.538 0.871 0.548 CB 1.565 32 residues pruned to eliminate duplicates Z: 62 42.321 2.233 0.811 0.518 0.852 0.607 CB 1.544 62 residues pruned to eliminate duplicates Z: 55 51.339 2.324 0.886 0.557 0.926 0.648 CB 1.628 55 residues pruned to eliminate duplicates Z: 86 62.175 2.285 0.855 0.585 0.871 0.541 CB 1.685 86 residues pruned to eliminate duplicates Z: 33 39.566 2.368 0.898 0.592 0.844 0.688 CB 1.688 33 residues pruned to eliminate duplicates Z: 99 69.261 2.295 0.831 0.585 0.939 0.704 CB 1.634 99 residues pruned to eliminate duplicates Z: 54 53.245 2.409 0.834 0.584 0.887 0.660 CB 1.721 54 residues pruned to eliminate duplicates Z: 42 42.134 2.369 0.767 0.559 0.902 0.659 CB 1.644 42 residues pruned to eliminate duplicates Z: 68 49.781 2.278 0.831 0.528 0.896 0.597 CB 1.584 68 residues pruned to eliminate duplicates Z: 60 50.875 2.265 0.828 0.566 0.932 0.559 CB 1.611 60 residues pruned to eliminate duplicates Z: 47 41.169 2.347 0.755 0.508 0.891 0.630 CB 1.641 47 residues pruned to eliminate duplicates Z: 80 59.417 2.260 0.823 0.617 0.899 0.684 CB 1.616 80 residues pruned to eliminate duplicates Z: 68 61.728 2.367 0.855 0.603 0.896 0.612 CB 1.738 68 residues pruned to eliminate duplicates Z: 78 63.154 2.395 0.878 0.566 0.896 0.649 CB 1.675 78 residues pruned to eliminate duplicates Z: 32 32.374 2.373 0.641 0.472 0.935 0.548 CB 1.642 32 residues pruned to eliminate duplicates Z: 105 65.785 2.262 0.774 0.581 0.913 0.692 CB 1.627 105 residues pruned to eliminate duplicates Z: 57 50.304 2.276 0.781 0.600 0.929 0.643 CB 1.623 57 residues pruned to eliminate duplicates Z: 57 69.404 2.400 1.066 0.647 0.929 0.661 CB 1.756 57 residues pruned to eliminate duplicates Z: 42 44.263 2.327 0.792 0.542 0.927 0.561 CB 1.716 42 residues pruned to eliminate duplicates Z: 45 40.235 2.325 0.655 0.515 0.932 0.614 CB 1.667 45 residues pruned to eliminate duplicates Z: 89 63.112 2.282 0.824 0.580 0.898 0.682 CB 1.667 89 residues pruned to eliminate duplicates Z: 47 38.302 2.298 0.733 0.504 0.870 0.609 CB 1.625 47 residues pruned to eliminate duplicates Z: 97 71.175 2.306 0.840 0.606 0.917 0.719 CB 1.688 97 residues pruned to eliminate duplicates Z: 32 37.685 2.304 0.763 0.559 0.903 0.677 CB 1.742 32 residues pruned to eliminate duplicates Z: 17 31.385 2.246 0.747 0.666 1.000 0.812 CB 1.714 17 residues pruned to eliminate duplicates Z: 27 33.560 2.243 0.793 0.545 0.923 0.654 CB 1.696 27 residues pruned to eliminate duplicates Z: 33 34.034 2.314 0.695 0.477 0.938 0.562 CB 1.675 33 residues pruned to eliminate duplicates Z: 46 46.092 2.266 0.907 0.624 0.911 0.733 CB 1.552 46 residues pruned to eliminate duplicates Z: 30 39.119 2.310 0.786 0.603 0.966 0.690 CB 1.654 30 residues pruned to eliminate duplicates Z: 44 50.689 2.353 1.047 0.553 0.860 0.651 CB 1.771 44 residues pruned to eliminate duplicates Z: 87 59.371 2.270 0.787 0.597 0.884 0.674 CB 1.628 87 residues pruned to eliminate duplicates Z: 42 53.480 2.320 0.963 0.614 0.927 0.732 CB 1.777 42 residues pruned to eliminate duplicates Z: 40 46.750 2.387 1.033 0.550 0.846 0.615 CB 1.737 40 residues pruned to eliminate duplicates Z: 43 55.698 2.308 0.990 0.588 0.952 0.619 CB 1.807 43 residues pruned to eliminate duplicates Z: 16 18.117 2.176 1.023 0.314 0.800 0.333 CB 1.632 16 residues pruned to eliminate duplicates Z: 53 61.107 2.422 1.065 0.578 0.904 0.615 CB 1.738 53 residues pruned to eliminate duplicates Z: 88 65.315 2.281 0.865 0.575 0.920 0.598 CB 1.665 88 residues pruned to eliminate duplicates Z: 33 35.257 2.200 0.971 0.503 0.938 0.562 CB 1.528 33 residues pruned to eliminate duplicates Z: 27 31.106 2.220 0.778 0.502 0.885 0.538 CB 1.744 27 residues pruned to eliminate duplicates Z: 45 52.823 2.435 0.977 0.570 0.932 0.591 CB 1.659 45 residues pruned to eliminate duplicates Z: 12 28.462 2.408 1.112 0.530 0.909 0.455 CA 1.802 12 residues pruned to eliminate duplicates Z: 22 31.447 2.513 0.641 0.589 0.857 0.619 CB 1.783 22 residues pruned to eliminate duplicates Z: 55 63.323 2.423 1.051 0.594 0.889 0.648 CB 1.783 55 residues pruned to eliminate duplicates Z: 13 22.315 2.509 0.634 0.672 0.833 0.583 CB 1.608 13 residues pruned to eliminate duplicates Z: 21 40.942 2.364 1.196 0.631 0.850 0.500 CB 1.834 21 residues pruned to eliminate duplicates Z: 98 78.917 2.358 0.983 0.615 0.887 0.722 CB 1.733 98 residues pruned to eliminate duplicates Z: 13 27.725 2.516 0.913 0.710 0.750 0.583 CB 1.832 13 residues pruned to eliminate duplicates Z: 21 43.511 2.542 0.816 0.684 0.950 0.700 CB 1.873 21 residues pruned to eliminate duplicates Z: 16 29.952 2.166 0.965 0.598 0.933 0.400 C 1.774 16 residues pruned to eliminate duplicates Z: 43 49.377 2.374 0.953 0.590 0.857 0.619 CB 1.758 43 residues pruned to eliminate duplicates Z: 30 48.992 2.612 0.994 0.693 0.793 0.586 CB 1.845 30 residues pruned to eliminate duplicates Z: 23 34.872 2.511 0.768 0.595 0.864 0.727 CB 1.772 23 residues pruned to eliminate duplicates Z: 41 52.888 2.491 0.892 0.670 0.825 0.575 CB 1.838 41 residues pruned to eliminate duplicates Z: 65 62.182 2.410 0.953 0.604 0.891 0.578 CB 1.680 65 residues pruned to eliminate duplicates Z: 60 83.859 2.667 1.061 0.608 0.932 0.729 CB 1.923 60 residues pruned to eliminate duplicates Z: 57 80.879 2.570 1.163 0.561 0.946 0.679 CB 1.937 57 residues pruned to eliminate duplicates Z: 29 67.020 2.688 1.065 0.707 0.929 0.750 CB 2.036 29 residues pruned to eliminate duplicates Z: 59 88.726 2.630 1.241 0.632 0.948 0.724 CB 1.841 59 residues pruned to eliminate duplicates Z: 18 63.016 2.700 1.102 0.814 1.000 0.882 CB 2.049 18 residues pruned to eliminate duplicates Z: 29 55.751 2.594 0.927 0.694 0.893 0.714 CB 1.977 29 residues pruned to eliminate duplicates Z: 52 83.461 2.609 1.275 0.636 0.922 0.686 CB 1.881 52 residues pruned to eliminate duplicates Z: 19 48.483 2.654 1.045 0.709 0.889 0.722 CB 1.959 19 residues pruned to eliminate duplicates Z: 18 63.590 2.709 1.141 0.757 0.941 0.824 C 2.248 18 residues pruned to eliminate duplicates Z: 66 67.939 2.541 0.971 0.527 0.892 0.600 CB 1.835 66 residues pruned to eliminate duplicates Z: 18 47.766 2.588 0.963 0.723 0.882 0.765 CB 2.113 18 residues pruned to eliminate duplicates Z: 70 90.261 2.622 1.109 0.606 0.942 0.638 CB 1.887 70 residues pruned to eliminate duplicates Z: 18 62.770 2.740 1.172 0.726 0.941 0.824 C 2.216 18 residues pruned to eliminate duplicates Z: 19 57.975 2.657 1.086 0.695 0.944 0.722 C 2.183 19 residues pruned to eliminate duplicates Z: 94 85.747 2.571 1.068 0.537 0.892 0.688 CB 1.807 94 residues pruned to eliminate duplicates Z: 60 83.690 2.580 1.348 0.610 0.932 0.627 CB 1.738 60 residues pruned to eliminate duplicates Z: 76 75.780 2.523 1.170 0.513 0.893 0.680 CB 1.767 76 residues pruned to eliminate duplicates Z: 47 50.531 2.419 1.252 0.477 0.870 0.630 CB 1.610 47 residues pruned to eliminate duplicates Z: 67 60.726 2.528 1.031 0.427 0.894 0.576 CB 1.757 67 residues pruned to eliminate duplicates Z: 61 84.742 2.622 1.206 0.655 0.900 0.650 CB 1.820 61 residues pruned to eliminate duplicates Z: 63 64.626 2.350 1.049 0.553 0.935 0.629 CB 1.730 63 residues pruned to eliminate duplicates Z: 83 85.979 2.582 1.118 0.538 0.927 0.585 CB 1.805 83 residues pruned to eliminate duplicates Z: 18 80.569 2.625 1.617 0.944 1.000 0.941 CB 1.970 18 residues pruned to eliminate duplicates Z: 57 74.834 2.519 1.362 0.523 0.911 0.643 CB 1.805 57 residues pruned to eliminate duplicates Z: 67 66.830 2.530 1.096 0.437 0.924 0.545 CB 1.792 67 residues pruned to eliminate duplicates Z: 97 94.892 2.577 1.070 0.576 0.885 0.656 CB 1.905 97 residues pruned to eliminate duplicates Z: 60 65.300 2.564 1.176 0.475 0.881 0.593 CB 1.772 60 residues pruned to eliminate duplicates Z: 67 65.713 2.532 1.115 0.427 0.909 0.606 CB 1.792 67 residues pruned to eliminate duplicates Z: 43 59.563 2.566 1.248 0.546 0.905 0.595 CB 1.684 43 residues pruned to eliminate duplicates Z: 57 72.652 2.594 1.194 0.551 0.893 0.696 CB 1.818 57 residues pruned to eliminate duplicates Z: 42 64.482 2.530 1.292 0.551 0.927 0.659 CB 1.783 42 residues pruned to eliminate duplicates Z: 60 84.402 2.604 1.246 0.622 0.932 0.593 CB 1.797 60 residues pruned to eliminate duplicates Z: 67 60.323 2.490 1.112 0.434 0.909 0.621 CB 1.663 67 residues pruned to eliminate duplicates Z: 59 86.119 2.622 1.230 0.619 0.914 0.672 CB 1.892 59 residues pruned to eliminate duplicates Z: 70 86.759 2.610 1.239 0.602 0.884 0.594 CB 1.834 70 residues pruned to eliminate duplicates Z: 61 84.772 2.647 1.266 0.600 0.883 0.667 CB 1.877 61 residues pruned to eliminate duplicates Z: 29 29.690 2.344 1.094 0.351 0.857 0.536 CB 1.567 29 residues pruned to eliminate duplicates Z: 43 66.325 2.598 1.426 0.548 0.905 0.595 CB 1.713 43 residues pruned to eliminate duplicates Z: 47 56.113 2.512 1.225 0.497 0.891 0.587 CB 1.666 47 residues pruned to eliminate duplicates Z: 51 63.510 2.559 1.129 0.585 0.880 0.620 CB 1.727 51 residues pruned to eliminate duplicates Z: 47 39.742 2.489 0.937 0.347 0.870 0.543 CB 1.650 47 residues pruned to eliminate duplicates Z: 19 24.685 2.294 1.091 0.402 0.833 0.444 CB 1.614 19 residues pruned to eliminate duplicates Z: 27 25.877 2.398 1.088 0.308 0.846 0.500 CB 1.483 27 residues pruned to eliminate duplicates Z: 42 60.813 2.605 1.190 0.572 0.902 0.732 CB 1.721 42 residues pruned to eliminate duplicates Z: 19 21.250 2.330 1.111 0.353 0.889 0.556 CB 1.343 19 residues pruned to eliminate duplicates Z: 56 76.135 2.582 1.310 0.556 0.891 0.709 CB 1.829 56 residues pruned to eliminate duplicates Z: 58 71.153 2.597 1.162 0.539 0.912 0.614 CB 1.771 58 residues pruned to eliminate duplicates Z: 58 84.374 2.605 1.268 0.612 0.895 0.667 CB 1.901 58 residues pruned to eliminate duplicates Z: 72 87.973 2.653 1.120 0.617 0.901 0.620 CB 1.845 72 residues pruned to eliminate duplicates Z: 61 83.073 2.637 1.234 0.601 0.900 0.583 CB 1.838 61 residues pruned to eliminate duplicates Z: 44 57.386 2.550 1.240 0.538 0.884 0.698 CB 1.670 44 residues pruned to eliminate duplicates Z: 18 18.865 2.372 1.117 0.387 0.765 0.471 CB 1.343 18 residues pruned to eliminate duplicates Z: 61 81.179 2.631 1.219 0.593 0.883 0.650 CB 1.860 61 residues pruned to eliminate duplicates Z: 39 23.007 2.287 0.918 0.241 0.842 0.526 CB 1.363 39 residues pruned to eliminate duplicates Z: 60 86.050 2.648 1.237 0.613 0.898 0.712 CB 1.891 60 residues pruned to eliminate duplicates Z: 60 79.297 2.632 1.082 0.624 0.898 0.746 CB 1.867 60 residues pruned to eliminate duplicates Z: 82 72.868 2.534 1.143 0.452 0.889 0.617 CB 1.762 82 residues pruned to eliminate duplicates Z: 35 31.893 2.389 1.106 0.264 0.882 0.618 CB 1.614 35 residues pruned to eliminate duplicates Z: 65 62.864 2.507 1.113 0.476 0.906 0.625 CB 1.677 67 residues pruned to eliminate duplicates Z: 9 24.487 2.421 0.969 0.609 0.875 0.500 CB 1.872 9 residues pruned to eliminate duplicates Z: 29 29.307 2.386 0.742 0.297 1.000 0.571 CB 1.671 29 residues pruned to eliminate duplicates Z: 66 58.429 2.491 1.044 0.449 0.923 0.677 CB 1.625 66 residues pruned to eliminate duplicates Z: 29 25.409 2.302 0.849 0.264 0.893 0.571 CB 1.655 29 residues pruned to eliminate duplicates Z: 27 30.962 2.366 0.705 0.326 1.000 0.538 CB 1.823 27 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 5 B: 189 CC for partial structure against native data = 43.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.898, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 0.932, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.959, Connect. = 0.836 for dens.mod. cycle 5 = 0.300, Contrast = 0.971, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.982, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.988, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.992, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.995, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1287 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 272 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 50.241 2.532 0.879 0.940 1.000 0.929 CA 1.960 B: 15 66.168 2.737 1.036 0.941 1.000 1.000 CB 2.202 15 residues pruned to eliminate duplicates C: 15 58.272 2.620 0.941 0.936 1.000 0.929 C 2.133 15 residues pruned to eliminate duplicates D: 14 64.858 2.672 1.172 0.947 1.000 0.846 C 2.142 14 residues pruned to eliminate duplicates E: 15 52.731 2.580 1.029 0.923 0.929 0.929 C 2.039 15 residues pruned to eliminate duplicates F: 15 57.358 2.696 0.781 0.939 1.000 0.929 CA 2.218 15 residues pruned to eliminate duplicates G: 15 55.633 2.526 0.998 0.934 1.000 0.857 CB 2.056 15 residues pruned to eliminate duplicates H: 15 67.386 2.748 1.110 0.928 1.000 1.000 C 2.174 15 residues pruned to eliminate duplicates I: 18 70.010 2.628 1.313 0.945 1.000 1.000 CB 1.933 J: 17 78.520 2.632 1.577 0.939 1.000 0.875 CB 2.012 17 residues pruned to eliminate duplicates K: 19 57.639 2.486 1.061 0.907 1.000 0.889 CB 1.885 19 residues pruned to eliminate duplicates L: 15 50.428 2.693 0.624 0.936 1.000 1.000 CB 2.147 15 residues pruned to eliminate duplicates M: 18 75.285 2.666 1.401 0.945 1.000 0.824 CB 1.974 18 residues pruned to eliminate duplicates N: 15 53.973 2.676 0.714 0.937 1.000 1.000 CA 2.189 15 residues pruned to eliminate duplicates O: 19 64.274 2.511 1.245 0.909 1.000 0.944 CB 1.907 19 residues pruned to eliminate duplicates P: 19 60.785 2.523 1.205 0.936 1.000 0.889 CB 1.795 19 residues pruned to eliminate duplicates Q: 17 76.192 2.704 1.321 0.948 1.000 0.875 CB 2.096 18 residues pruned to eliminate duplicates R: 18 68.078 2.559 1.267 0.896 1.000 0.765 CB 2.038 18 residues pruned to eliminate duplicates S: 10 49.602 2.738 1.172 0.911 1.000 0.667 CB 1.971 T: 11 43.836 2.513 1.092 0.907 1.000 0.700 CB 1.874 11 residues pruned to eliminate duplicates U: 15 64.234 2.563 1.356 0.938 1.000 0.929 C 1.978 15 residues pruned to eliminate duplicates V: 15 64.327 2.698 1.129 0.932 1.000 0.714 CB 2.090 15 residues pruned to eliminate duplicates W: 18 71.742 2.589 1.326 0.893 1.000 0.824 CB 2.074 18 residues pruned to eliminate duplicates X: 15 60.715 2.662 1.065 0.937 1.000 0.643 CB 2.055 15 residues pruned to eliminate duplicates Y: 11 39.288 2.489 1.127 0.908 0.900 0.600 CB 1.851 11 residues pruned to eliminate duplicates Z: 17 78.687 2.775 1.446 0.944 0.938 0.812 CB 2.141 17 residues pruned to eliminate duplicates Z: 86 63.298 2.308 0.845 0.593 0.906 0.682 CB 1.629 Z: 18 68.422 2.617 1.248 0.938 1.000 0.882 CB 1.962 18 residues pruned to eliminate duplicates Z: 27 24.684 2.340 1.093 0.295 0.885 0.500 CB 1.405 Z: 18 72.041 2.640 1.314 0.948 1.000 0.882 CB 1.975 18 residues pruned to eliminate duplicates Z: 11 36.654 2.364 0.905 0.897 1.000 0.900 CB 1.843 11 residues pruned to eliminate duplicates Z: 15 46.359 2.667 0.526 0.930 1.000 0.929 CB 2.128 15 residues pruned to eliminate duplicates Z: 18 67.564 2.634 1.291 0.939 1.000 0.941 CB 1.888 18 residues pruned to eliminate duplicates Z: 17 80.210 2.740 1.409 0.935 1.000 0.812 CB 2.117 17 residues pruned to eliminate duplicates Z: 12 32.264 2.267 1.151 0.903 0.909 0.727 CB 1.564 12 residues pruned to eliminate duplicates Z: 44 46.239 2.411 0.874 0.517 0.907 0.581 CB 1.693 41 residues pruned to eliminate duplicates Z: 14 76.240 2.740 1.430 0.952 1.000 0.846 CB 2.187 15 residues pruned to eliminate duplicates Z: 7 14.410 2.198 0.340 0.866 1.000 0.833 CB 1.462 Z: 18 66.459 2.607 1.256 0.928 1.000 0.882 CB 1.920 18 residues pruned to eliminate duplicates Z: 18 82.133 2.641 1.680 0.942 1.000 0.765 CB 1.952 18 residues pruned to eliminate duplicates Z: 9 12.645 2.293 0.630 0.632 0.750 0.625 CA 1.408 9 residues pruned to eliminate duplicates Z: 17 66.051 2.719 1.118 0.938 1.000 0.875 CB 1.994 17 residues pruned to eliminate duplicates Z: 18 64.841 2.641 1.223 0.923 1.000 1.000 CB 1.882 18 residues pruned to eliminate duplicates Z: 15 53.322 2.467 1.173 0.931 0.929 0.857 C 2.001 15 residues pruned to eliminate duplicates Z: 85 63.229 2.321 0.774 0.607 0.917 0.679 CB 1.652 85 residues pruned to eliminate duplicates Z: 55 71.429 2.541 1.258 0.562 0.907 0.556 CB 1.758 58 residues pruned to eliminate duplicates Z: 18 42.228 2.328 0.763 0.874 1.000 0.882 CB 1.816 18 residues pruned to eliminate duplicates Z: 17 36.659 2.281 0.560 0.947 1.000 1.000 CA 1.780 17 residues pruned to eliminate duplicates Z: 10 37.112 2.647 0.858 0.914 0.889 0.778 CB 2.002 10 residues pruned to eliminate duplicates Z: 11 18.244 2.232 0.927 0.448 0.900 0.600 CA 1.572 11 residues pruned to eliminate duplicates Z: 15 68.432 2.685 1.227 0.905 1.000 1.000 CA 2.177 15 residues pruned to eliminate duplicates Z: 17 42.047 2.198 0.837 0.955 1.000 1.000 C 1.789 17 residues pruned to eliminate duplicates Z: 12 17.560 2.081 0.154 0.874 1.000 1.000 CB 1.604 12 residues pruned to eliminate duplicates Z: 18 53.514 2.641 0.817 0.746 1.000 0.882 CB 2.171 18 residues pruned to eliminate duplicates Z: 18 68.988 2.568 1.429 0.929 1.000 0.882 CB 1.876 18 residues pruned to eliminate duplicates Z: 15 47.942 2.386 0.915 0.940 1.000 0.929 CB 1.948 15 residues pruned to eliminate duplicates Z: 11 36.436 2.389 1.105 0.871 0.900 0.700 CB 1.857 11 residues pruned to eliminate duplicates Z: 21 43.215 2.179 0.799 0.900 1.000 0.850 CA 1.760 21 residues pruned to eliminate duplicates Z: 41 57.719 2.326 0.901 0.728 0.950 0.775 CB 1.768 42 residues pruned to eliminate duplicates Z: 20 42.365 2.281 0.688 0.902 1.000 0.842 CA 1.800 20 residues pruned to eliminate duplicates Z: 66 62.456 2.278 0.897 0.625 0.954 0.708 CB 1.671 53 residues pruned to eliminate duplicates Z: 12 17.911 2.072 0.363 0.869 0.909 0.909 CB 1.536 12 residues pruned to eliminate duplicates Z: 18 62.611 2.611 1.134 0.928 1.000 0.824 CB 1.909 18 residues pruned to eliminate duplicates Z: 14 21.679 2.045 0.846 0.585 0.923 0.769 C 1.591 14 residues pruned to eliminate duplicates Z: 34 39.469 2.327 0.790 0.527 0.939 0.697 CB 1.711 36 residues pruned to eliminate duplicates Z: 50 53.034 2.279 0.812 0.665 0.918 0.735 CB 1.715 50 residues pruned to eliminate duplicates Z: 34 28.089 2.253 0.805 0.431 0.909 0.576 CB 1.421 34 residues pruned to eliminate duplicates Z: 28 22.021 2.304 0.697 0.296 0.889 0.370 CB 1.532 11 residues pruned to eliminate duplicates Z: 7 6.572 1.933 0.770 0.341 0.833 0.500 CA 1.119 7 residues pruned to eliminate duplicates Z: 18 42.411 2.216 0.916 0.873 1.000 0.941 CA 1.765 18 residues pruned to eliminate duplicates Z: 59 57.823 2.474 1.095 0.520 0.862 0.552 CB 1.666 59 residues pruned to eliminate duplicates Z: 12 28.117 2.081 0.652 0.911 1.000 0.909 CA 1.747 12 residues pruned to eliminate duplicates Z: 20 19.332 2.169 0.997 0.388 0.895 0.526 CB 1.289 20 residues pruned to eliminate duplicates Z: 48 46.046 2.305 0.976 0.504 0.894 0.596 CB 1.643 46 residues pruned to eliminate duplicates Z: 14 21.730 2.064 1.004 0.561 0.923 0.692 CB 1.487 14 residues pruned to eliminate duplicates Z: 18 35.854 2.200 0.609 0.895 1.000 0.941 CB 1.761 18 residues pruned to eliminate duplicates Z: 13 28.649 2.201 0.978 0.591 1.000 0.833 CB 1.741 13 residues pruned to eliminate duplicates Z: 145 105.694 2.446 0.921 0.634 0.931 0.674 CB 1.776 144 residues pruned to eliminate duplicates Z: 11 33.001 2.232 0.872 0.892 1.000 0.700 CB 1.794 11 residues pruned to eliminate duplicates Z: 37 24.021 2.019 0.666 0.410 0.917 0.583 CB 1.428 37 residues pruned to eliminate duplicates Z: 69 71.889 2.565 1.077 0.601 0.868 0.662 CB 1.713 69 residues pruned to eliminate duplicates Z: 20 48.975 2.298 0.863 0.892 1.000 0.737 CA 1.885 20 residues pruned to eliminate duplicates Z: 12 30.052 2.072 0.763 0.912 1.000 0.818 CB 1.756 12 residues pruned to eliminate duplicates Z: 15 20.901 1.870 0.500 0.768 1.000 0.714 CA 1.570 15 residues pruned to eliminate duplicates Z: 12 23.089 2.052 0.507 0.908 1.000 0.909 CB 1.599 12 residues pruned to eliminate duplicates Z: 11 20.097 1.968 0.466 0.853 1.000 1.000 CA 1.628 11 residues pruned to eliminate duplicates Z: 20 38.184 2.264 0.549 0.915 0.947 0.842 CA 1.863 20 residues pruned to eliminate duplicates Z: 6 16.568 2.345 0.415 0.878 1.000 0.800 CA 1.621 6 residues pruned to eliminate duplicates Z: 41 63.979 2.600 1.326 0.546 0.925 0.675 CB 1.728 41 residues pruned to eliminate duplicates Z: 8 14.304 1.960 0.551 0.797 1.000 0.571 CA 1.371 8 residues pruned to eliminate duplicates Z: 11 28.678 2.184 0.691 0.915 1.000 0.900 CB 1.736 11 residues pruned to eliminate duplicates Z: 11 29.407 2.207 0.686 0.892 1.000 0.900 CB 1.796 11 residues pruned to eliminate duplicates Z: 37 38.270 2.233 0.816 0.522 0.917 0.528 CB 1.679 37 residues pruned to eliminate duplicates Z: 44 34.802 2.229 0.798 0.475 0.860 0.558 CB 1.579 44 residues pruned to eliminate duplicates Z: 10 56.349 2.700 1.371 0.901 1.000 0.889 CB 2.094 10 residues pruned to eliminate duplicates Z: 108 73.797 2.306 0.887 0.595 0.897 0.617 CB 1.668 108 residues pruned to eliminate duplicates Z: 13 24.934 2.000 0.651 0.878 1.000 0.833 CA 1.582 13 residues pruned to eliminate duplicates Z: 87 70.746 2.319 0.880 0.602 0.930 0.733 CB 1.708 87 residues pruned to eliminate duplicates Z: 26 27.118 2.290 0.918 0.371 0.960 0.480 CB 1.476 26 residues pruned to eliminate duplicates Z: 23 33.150 2.248 0.902 0.602 0.909 0.545 CB 1.649 23 residues pruned to eliminate duplicates Z: 10 20.971 2.057 1.166 0.635 0.889 0.667 CB 1.555 10 residues pruned to eliminate duplicates Z: 44 37.834 2.196 0.984 0.527 0.860 0.558 CB 1.498 44 residues pruned to eliminate duplicates Z: 11 23.076 2.085 0.509 0.856 1.000 0.900 C 1.711 11 residues pruned to eliminate duplicates Z: 15 41.287 2.726 0.311 0.923 1.000 1.000 CA 2.171 15 residues pruned to eliminate duplicates Z: 8 8.360 1.659 0.654 0.741 0.714 0.429 CB 1.299 8 residues pruned to eliminate duplicates Z: 7 11.267 2.092 0.934 0.430 1.000 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 14 46.298 2.603 0.863 0.789 1.000 0.846 C 2.055 14 residues pruned to eliminate duplicates Z: 59 88.956 2.631 1.227 0.671 0.914 0.621 CB 1.862 59 residues pruned to eliminate duplicates Z: 20 39.981 2.257 0.706 0.874 0.947 0.789 CB 1.830 20 residues pruned to eliminate duplicates Z: 21 36.914 2.176 0.562 0.889 1.000 0.900 CA 1.749 21 residues pruned to eliminate duplicates Z: 30 36.329 2.246 0.754 0.617 0.897 0.793 CB 1.710 30 residues pruned to eliminate duplicates Z: 13 29.493 2.150 1.134 0.608 1.000 0.750 CB 1.675 13 residues pruned to eliminate duplicates Z: 12 20.264 2.021 0.417 0.895 0.909 0.909 CB 1.682 12 residues pruned to eliminate duplicates Z: 12 22.501 2.033 0.567 0.860 1.000 0.818 CA 1.565 12 residues pruned to eliminate duplicates Z: 36 32.678 2.250 0.703 0.497 0.914 0.629 CB 1.581 36 residues pruned to eliminate duplicates Z: 12 25.438 2.478 0.582 0.530 1.000 0.545 CA 1.900 12 residues pruned to eliminate duplicates Z: 20 38.703 2.254 0.633 0.884 0.947 0.842 CB 1.841 20 residues pruned to eliminate duplicates Z: 15 34.072 2.479 0.568 0.850 0.929 0.857 CB 1.869 15 residues pruned to eliminate duplicates Z: 11 26.359 2.187 0.575 0.883 1.000 0.800 CB 1.749 11 residues pruned to eliminate duplicates Z: 20 47.285 2.301 0.781 0.912 1.000 0.842 CA 1.875 20 residues pruned to eliminate duplicates Z: 53 55.481 2.328 0.805 0.651 0.904 0.673 CB 1.760 53 residues pruned to eliminate duplicates Z: 20 54.947 2.287 1.077 0.914 1.000 0.684 CB 1.876 20 residues pruned to eliminate duplicates Z: 42 55.654 2.277 0.912 0.677 0.951 0.805 CB 1.783 42 residues pruned to eliminate duplicates Z: 18 20.934 2.350 0.541 0.417 0.882 0.529 CB 1.732 18 residues pruned to eliminate duplicates Z: 43 25.484 2.349 0.659 0.333 0.833 0.524 CB 1.452 43 residues pruned to eliminate duplicates Z: 12 23.775 1.970 0.590 0.917 1.000 0.727 CB 1.616 12 residues pruned to eliminate duplicates Z: 8 3.302 1.629 0.807 0.202 0.714 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 14 13.236 1.965 0.526 0.427 0.923 0.692 CA 1.431 14 residues pruned to eliminate duplicates Z: 22 27.920 2.492 0.749 0.367 0.905 0.571 CB 1.783 25 residues pruned to eliminate duplicates Z: 12 20.142 1.915 0.976 0.720 0.909 0.818 CB 1.446 12 residues pruned to eliminate duplicates Z: 50 83.747 2.581 1.150 0.684 0.959 0.673 CB 1.899 50 residues pruned to eliminate duplicates Z: 15 12.834 2.041 0.405 0.445 0.929 0.643 CB 1.363 15 residues pruned to eliminate duplicates Z: 44 50.686 2.256 0.959 0.628 0.930 0.791 CB 1.666 44 residues pruned to eliminate duplicates Z: 20 27.580 2.431 0.763 0.364 0.895 0.474 C 1.909 20 residues pruned to eliminate duplicates Z: 18 38.303 2.142 0.703 0.943 1.000 0.941 CA 1.764 18 residues pruned to eliminate duplicates Z: 40 55.982 2.497 1.268 0.556 0.923 0.718 CB 1.624 40 residues pruned to eliminate duplicates Z: 21 25.726 2.264 1.201 0.412 0.900 0.550 CB 1.406 21 residues pruned to eliminate duplicates Z: 15 67.421 2.585 1.302 0.932 1.000 1.000 C 2.115 15 residues pruned to eliminate duplicates Z: 11 19.682 2.295 0.823 0.310 1.000 0.900 CB 1.837 9 residues pruned to eliminate duplicates Z: 6 6.895 1.458 1.065 0.757 0.800 0.800 C 1.019 6 residues pruned to eliminate duplicates Z: 103 92.979 2.568 1.035 0.539 0.951 0.618 CB 1.784 103 residues pruned to eliminate duplicates Z: 12 9.122 1.892 0.445 0.439 0.909 0.364 CB 1.179 12 residues pruned to eliminate duplicates Z: 10 14.615 2.062 0.726 0.890 0.778 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 12 29.133 2.035 0.779 0.923 1.000 0.818 CA 1.706 12 residues pruned to eliminate duplicates Z: 6 8.257 2.143 0.267 0.591 1.000 0.600 CB 1.247 6 residues pruned to eliminate duplicates Z: 23 36.476 2.271 0.740 0.781 0.909 0.818 CB 1.690 23 residues pruned to eliminate duplicates Z: 63 61.355 2.526 1.116 0.475 0.919 0.629 CB 1.625 63 residues pruned to eliminate duplicates Z: 9 19.807 2.089 0.783 0.722 1.000 0.875 CB 1.538 9 residues pruned to eliminate duplicates Z: 12 30.156 2.058 0.831 0.928 1.000 1.000 CA 1.690 12 residues pruned to eliminate duplicates Z: 19 57.887 2.380 1.377 0.851 0.944 0.833 CB 1.890 19 residues pruned to eliminate duplicates Z: 34 36.872 2.248 0.723 0.544 0.970 0.697 CB 1.637 34 residues pruned to eliminate duplicates Z: 22 69.184 2.619 1.459 0.752 1.000 0.810 CB 1.873 22 residues pruned to eliminate duplicates Z: 46 49.278 2.349 0.984 0.575 0.889 0.667 CB 1.649 46 residues pruned to eliminate duplicates Z: 15 47.055 2.572 1.104 0.802 1.000 0.929 CB 1.785 15 residues pruned to eliminate duplicates Z: 27 32.181 2.181 0.696 0.613 0.923 0.577 CB 1.661 27 residues pruned to eliminate duplicates Z: 12 16.820 1.924 0.878 0.632 0.909 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 21 31.222 2.447 1.106 0.443 0.900 0.600 CB 1.596 21 residues pruned to eliminate duplicates Z: 17 68.773 2.753 1.043 0.948 1.000 0.938 CB 2.111 17 residues pruned to eliminate duplicates Z: 19 48.933 2.355 1.273 0.830 0.944 0.389 CB 1.716 19 residues pruned to eliminate duplicates Z: 12 17.857 2.317 0.948 0.306 1.000 0.636 CB 1.480 12 residues pruned to eliminate duplicates Z: 19 36.624 2.017 0.832 0.916 1.000 0.833 CB 1.651 19 residues pruned to eliminate duplicates Z: 19 50.410 2.461 0.817 0.905 1.000 0.889 CB 1.891 19 residues pruned to eliminate duplicates Z: 11 36.968 2.519 0.974 0.616 1.000 0.700 C 2.107 11 residues pruned to eliminate duplicates Z: 7 22.233 2.699 0.967 0.571 0.833 0.833 CB 1.915 7 residues pruned to eliminate duplicates Z: 72 44.441 2.224 0.753 0.481 0.831 0.592 CB 1.660 72 residues pruned to eliminate duplicates Z: 6 9.886 1.797 0.472 0.803 1.000 0.800 CB 1.283 6 residues pruned to eliminate duplicates Z: 13 24.725 1.982 0.794 0.888 0.917 0.667 CA 1.578 13 residues pruned to eliminate duplicates Z: 14 26.709 2.039 0.867 0.647 1.000 0.846 CB 1.696 14 residues pruned to eliminate duplicates Z: 59 70.741 2.591 0.946 0.596 0.931 0.690 CB 1.806 59 residues pruned to eliminate duplicates Z: 13 15.425 1.966 0.567 0.605 0.917 0.667 CA 1.427 13 residues pruned to eliminate duplicates Z: 10 18.872 2.068 1.072 0.850 0.778 0.444 CB 1.399 10 residues pruned to eliminate duplicates Z: 19 22.228 1.976 0.830 0.601 0.889 0.500 CB 1.480 19 residues pruned to eliminate duplicates Z: 18 13.144 2.164 1.080 0.255 0.706 0.588 CB 1.328 18 residues pruned to eliminate duplicates Z: 14 48.992 2.702 0.815 0.906 0.923 0.692 CB 2.135 14 residues pruned to eliminate duplicates Z: 6 4.333 1.474 0.575 0.439 0.800 0.800 CB 1.111 Z: 14 64.734 2.712 1.123 0.935 1.000 0.923 C 2.173 14 residues pruned to eliminate duplicates Z: 19 61.973 2.447 1.237 0.889 1.000 0.778 CB 1.921 19 residues pruned to eliminate duplicates Z: 41 31.911 2.189 0.769 0.499 0.850 0.550 CB 1.535 41 residues pruned to eliminate duplicates Z: 54 52.275 2.264 0.811 0.600 0.943 0.792 CB 1.688 54 residues pruned to eliminate duplicates Z: 14 21.079 2.024 0.976 0.579 0.923 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 73 54.710 2.249 0.765 0.614 0.903 0.750 CB 1.615 73 residues pruned to eliminate duplicates Z: 7 13.272 2.169 1.011 0.379 1.000 0.667 CB 1.413 7 residues pruned to eliminate duplicates Z: 22 32.235 2.518 0.905 0.327 0.905 0.762 C 1.960 22 residues pruned to eliminate duplicates Z: 29 37.835 2.208 0.920 0.645 0.929 0.786 CB 1.586 29 residues pruned to eliminate duplicates Z: 100 71.899 2.289 0.878 0.588 0.929 0.636 CB 1.662 100 residues pruned to eliminate duplicates Z: 18 56.790 2.576 1.018 0.870 1.000 0.882 CB 1.934 18 residues pruned to eliminate duplicates Z: 17 34.739 2.429 0.948 0.642 0.875 0.688 C 1.837 17 residues pruned to eliminate duplicates Z: 8 21.165 2.303 1.176 0.597 0.857 0.714 CB 1.698 8 residues pruned to eliminate duplicates Z: 17 61.013 2.580 1.168 0.931 1.000 1.000 CB 1.906 17 residues pruned to eliminate duplicates Z: 16 19.722 2.511 0.598 0.280 0.933 0.600 CB 1.743 16 residues pruned to eliminate duplicates Z: 18 26.731 2.073 0.574 0.692 0.941 0.824 C 1.771 18 residues pruned to eliminate duplicates Z: 7 7.647 1.933 0.296 0.594 0.833 0.500 CA 1.367 7 residues pruned to eliminate duplicates Z: 8 14.384 1.923 0.589 0.821 1.000 0.571 CA 1.347 8 residues pruned to eliminate duplicates Z: 6 3.543 1.732 0.332 0.280 0.600 0.400 O 1.468 6 residues pruned to eliminate duplicates Z: 13 26.042 2.168 0.944 0.573 1.000 0.750 CB 1.663 13 residues pruned to eliminate duplicates Z: 16 19.822 2.231 0.607 0.285 1.000 0.600 CA 1.819 16 residues pruned to eliminate duplicates Z: 11 40.227 2.298 1.431 0.772 1.000 0.600 CB 1.790 11 residues pruned to eliminate duplicates Z: 11 19.969 2.233 1.002 0.513 0.900 0.800 CA 1.549 11 residues pruned to eliminate duplicates Z: 11 22.481 2.085 0.631 0.926 0.900 0.700 CB 1.629 11 residues pruned to eliminate duplicates Z: 10 18.792 2.514 1.071 0.361 0.889 0.556 CB 1.572 10 residues pruned to eliminate duplicates Z: 7 13.295 1.796 1.277 0.688 0.833 0.833 C 1.340 7 residues pruned to eliminate duplicates Z: 20 41.803 2.449 0.984 0.576 0.947 0.789 CB 1.936 20 residues pruned to eliminate duplicates Z: 18 28.634 2.394 0.681 0.429 1.000 0.588 CB 1.858 18 residues pruned to eliminate duplicates Z: 28 33.721 2.214 0.750 0.690 0.889 0.778 CB 1.583 28 residues pruned to eliminate duplicates Z: 19 21.796 2.097 0.956 0.573 0.889 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 55 73.508 2.542 1.185 0.613 0.889 0.648 CB 1.821 55 residues pruned to eliminate duplicates Z: 46 77.253 2.526 1.128 0.663 0.933 0.733 CB 1.973 46 residues pruned to eliminate duplicates Z: 14 36.954 2.442 1.278 0.611 0.923 0.692 CB 1.796 14 residues pruned to eliminate duplicates Z: 6 10.718 2.240 1.420 0.426 1.000 0.800 CB 0.955 Z: 18 15.394 2.024 0.712 0.442 0.882 0.588 CB 1.296 18 residues pruned to eliminate duplicates Z: 12 23.905 2.359 0.534 0.752 0.909 0.818 CA 1.751 12 residues pruned to eliminate duplicates Z: 13 18.200 2.326 0.729 0.407 0.833 0.667 CB 1.729 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.678 1.657 0.618 0.419 0.875 0.375 CB 0.931 Z: 6 3.442 1.264 1.039 0.401 0.800 0.600 C 0.829 6 residues pruned to eliminate duplicates Z: 13 23.109 2.169 0.703 0.564 1.000 0.750 CB 1.698 13 residues pruned to eliminate duplicates Z: 14 21.432 2.066 0.969 0.541 0.923 0.692 CB 1.521 14 residues pruned to eliminate duplicates Z: 14 23.503 2.131 0.982 0.548 0.923 0.769 CB 1.596 14 residues pruned to eliminate duplicates Z: 13 28.184 2.160 0.965 0.627 1.000 0.750 CB 1.700 19 residues pruned to eliminate duplicates Z: 6 7.983 1.598 1.064 0.459 1.000 1.000 CA 1.129 6 residues pruned to eliminate duplicates Z: 13 26.497 2.188 0.814 0.622 1.000 0.833 CB 1.718 13 residues pruned to eliminate duplicates Z: 13 27.850 2.148 1.097 0.600 1.000 0.917 CA 1.622 13 residues pruned to eliminate duplicates Z: 6 3.003 1.734 -0.008 0.340 1.000 0.800 CA 0.929 6 residues pruned to eliminate duplicates Z: 44 54.326 2.248 1.006 0.598 0.977 0.744 CB 1.713 44 residues pruned to eliminate duplicates Z: 99 69.687 2.320 0.812 0.567 0.908 0.684 CB 1.728 99 residues pruned to eliminate duplicates Z: 97 68.099 2.281 0.904 0.554 0.917 0.646 CB 1.656 97 residues pruned to eliminate duplicates Z: 37 43.521 2.182 0.845 0.622 0.944 0.611 CB 1.700 37 residues pruned to eliminate duplicates Z: 86 64.708 2.344 0.833 0.567 0.906 0.647 CB 1.690 86 residues pruned to eliminate duplicates Z: 61 48.881 2.179 0.859 0.598 0.917 0.733 CB 1.547 61 residues pruned to eliminate duplicates Z: 101 67.531 2.295 0.750 0.576 0.940 0.710 CB 1.662 101 residues pruned to eliminate duplicates Z: 48 46.716 2.261 0.723 0.657 0.915 0.745 CB 1.652 48 residues pruned to eliminate duplicates Z: 24 37.776 2.257 0.790 0.709 0.957 0.783 CB 1.686 24 residues pruned to eliminate duplicates Z: 83 66.845 2.360 0.846 0.595 0.915 0.671 CB 1.693 83 residues pruned to eliminate duplicates Z: 100 66.499 2.300 0.816 0.556 0.939 0.646 CB 1.613 100 residues pruned to eliminate duplicates Z: 24 42.446 2.282 0.843 0.723 0.957 0.696 CB 1.799 24 residues pruned to eliminate duplicates Z: 24 44.997 2.267 0.923 0.746 0.957 0.783 CA 1.806 24 residues pruned to eliminate duplicates Z: 84 70.316 2.362 0.878 0.582 0.928 0.687 CB 1.733 84 residues pruned to eliminate duplicates Z: 25 40.418 2.230 0.806 0.745 0.958 0.833 CB 1.716 25 residues pruned to eliminate duplicates Z: 89 63.281 2.326 0.760 0.543 0.932 0.602 CB 1.695 89 residues pruned to eliminate duplicates Z: 99 64.494 2.265 0.809 0.541 0.939 0.684 CB 1.627 99 residues pruned to eliminate duplicates Z: 47 43.076 2.212 0.859 0.597 0.870 0.739 CB 1.619 47 residues pruned to eliminate duplicates Z: 77 52.713 2.249 0.768 0.555 0.908 0.697 CB 1.588 77 residues pruned to eliminate duplicates Z: 71 55.628 2.263 0.904 0.561 0.914 0.671 CB 1.592 71 residues pruned to eliminate duplicates Z: 63 60.132 2.271 0.881 0.621 0.952 0.774 CB 1.676 63 residues pruned to eliminate duplicates Z: 91 61.648 2.281 0.785 0.555 0.911 0.656 CB 1.660 91 residues pruned to eliminate duplicates Z: 44 54.817 2.243 0.993 0.574 0.977 0.767 CB 1.782 44 residues pruned to eliminate duplicates Z: 54 50.517 2.279 0.884 0.611 0.906 0.585 CB 1.607 54 residues pruned to eliminate duplicates Z: 89 63.832 2.314 0.840 0.561 0.909 0.670 CB 1.657 89 residues pruned to eliminate duplicates Z: 32 39.355 2.292 0.768 0.635 0.935 0.806 CB 1.642 32 residues pruned to eliminate duplicates Z: 78 63.542 2.411 0.873 0.549 0.883 0.610 CB 1.731 78 residues pruned to eliminate duplicates Z: 65 53.429 2.337 0.838 0.543 0.891 0.656 CB 1.674 65 residues pruned to eliminate duplicates Z: 54 57.555 2.287 0.896 0.659 0.943 0.849 CB 1.668 54 residues pruned to eliminate duplicates Z: 44 53.679 2.240 0.987 0.604 0.977 0.791 CB 1.706 44 residues pruned to eliminate duplicates Z: 85 64.194 2.277 0.982 0.559 0.869 0.571 CB 1.687 85 residues pruned to eliminate duplicates Z: 74 67.398 2.353 0.934 0.611 0.918 0.699 CB 1.700 74 residues pruned to eliminate duplicates Z: 74 61.378 2.338 0.858 0.597 0.890 0.671 CB 1.693 74 residues pruned to eliminate duplicates Z: 23 18.365 2.048 0.711 0.489 0.773 0.545 CB 1.462 23 residues pruned to eliminate duplicates Z: 23 32.296 2.266 0.887 0.534 0.909 0.636 CB 1.712 23 residues pruned to eliminate duplicates Z: 55 54.998 2.258 0.871 0.640 0.907 0.704 CB 1.713 55 residues pruned to eliminate duplicates Z: 88 64.810 2.256 0.950 0.546 0.897 0.655 CB 1.684 88 residues pruned to eliminate duplicates Z: 12 20.665 2.170 0.556 0.769 0.909 0.727 CB 1.599 12 residues pruned to eliminate duplicates Z: 31 30.714 2.214 0.750 0.584 0.900 0.633 CB 1.484 31 residues pruned to eliminate duplicates Z: 43 36.987 2.211 0.898 0.481 0.905 0.595 CB 1.532 43 residues pruned to eliminate duplicates Z: 53 61.215 2.333 1.013 0.651 0.904 0.712 CB 1.738 53 residues pruned to eliminate duplicates Z: 45 50.813 2.218 0.885 0.657 0.977 0.795 CB 1.620 45 residues pruned to eliminate duplicates Z: 73 61.131 2.251 1.028 0.563 0.931 0.583 CB 1.596 73 residues pruned to eliminate duplicates Z: 12 15.217 2.006 0.324 0.730 0.909 0.636 CB 1.545 12 residues pruned to eliminate duplicates Z: 114 78.338 2.403 0.788 0.608 0.885 0.664 CB 1.750 114 residues pruned to eliminate duplicates Z: 45 38.566 2.314 0.658 0.508 0.886 0.591 CB 1.696 45 residues pruned to eliminate duplicates Z: 58 45.326 2.298 0.705 0.570 0.877 0.632 CB 1.633 58 residues pruned to eliminate duplicates Z: 31 42.279 2.399 0.833 0.573 0.967 0.700 CB 1.693 31 residues pruned to eliminate duplicates Z: 56 53.484 2.421 0.907 0.579 0.873 0.582 CB 1.659 56 residues pruned to eliminate duplicates Z: 55 59.951 2.442 0.888 0.582 0.926 0.574 CB 1.766 55 residues pruned to eliminate duplicates Z: 35 35.729 2.288 0.876 0.552 0.853 0.588 CB 1.591 35 residues pruned to eliminate duplicates Z: 72 58.899 2.278 0.906 0.597 0.901 0.648 CB 1.628 72 residues pruned to eliminate duplicates Z: 39 38.481 2.226 0.836 0.533 0.921 0.632 CB 1.605 39 residues pruned to eliminate duplicates Z: 55 47.704 2.388 0.838 0.547 0.833 0.481 CB 1.695 55 residues pruned to eliminate duplicates Z: 46 44.925 2.387 0.885 0.552 0.867 0.600 CB 1.633 46 residues pruned to eliminate duplicates Z: 37 40.823 2.387 0.877 0.540 0.861 0.639 CB 1.696 37 residues pruned to eliminate duplicates Z: 44 45.452 2.309 0.769 0.621 0.930 0.674 CB 1.628 44 residues pruned to eliminate duplicates Z: 45 44.842 2.431 0.688 0.589 0.909 0.614 CB 1.664 45 residues pruned to eliminate duplicates Z: 54 49.090 2.341 0.910 0.598 0.868 0.604 CB 1.582 54 residues pruned to eliminate duplicates Z: 34 34.608 2.335 0.669 0.525 0.939 0.606 CB 1.605 34 residues pruned to eliminate duplicates Z: 99 73.302 2.302 0.919 0.585 0.918 0.724 CB 1.682 99 residues pruned to eliminate duplicates Z: 47 39.576 2.245 0.788 0.510 0.848 0.543 CB 1.698 47 residues pruned to eliminate duplicates Z: 33 32.350 2.298 0.781 0.524 0.875 0.562 CB 1.560 33 residues pruned to eliminate duplicates Z: 126 78.972 2.412 0.824 0.535 0.888 0.640 CB 1.746 126 residues pruned to eliminate duplicates Z: 32 41.799 2.328 0.966 0.583 0.903 0.613 CB 1.676 32 residues pruned to eliminate duplicates Z: 67 56.230 2.339 0.837 0.552 0.924 0.621 CB 1.657 67 residues pruned to eliminate duplicates Z: 34 44.084 2.321 1.082 0.578 0.909 0.667 CB 1.621 34 residues pruned to eliminate duplicates Z: 34 38.879 2.328 0.726 0.491 0.970 0.606 CB 1.754 34 residues pruned to eliminate duplicates Z: 44 51.309 2.309 0.858 0.646 0.930 0.674 CB 1.711 44 residues pruned to eliminate duplicates Z: 65 48.983 2.243 0.895 0.522 0.875 0.609 CB 1.611 65 residues pruned to eliminate duplicates Z: 40 47.826 2.351 0.893 0.527 0.923 0.615 CB 1.815 40 residues pruned to eliminate duplicates Z: 85 70.016 2.299 0.995 0.611 0.893 0.690 CB 1.679 85 residues pruned to eliminate duplicates Z: 78 59.662 2.417 0.873 0.580 0.831 0.662 CB 1.673 78 residues pruned to eliminate duplicates Z: 27 31.038 2.208 0.673 0.607 0.923 0.577 CB 1.612 27 residues pruned to eliminate duplicates Z: 44 49.051 2.438 0.829 0.593 0.884 0.674 CB 1.738 44 residues pruned to eliminate duplicates Z: 34 42.482 2.359 0.881 0.544 0.939 0.667 CB 1.700 34 residues pruned to eliminate duplicates Z: 45 48.130 2.283 1.031 0.553 0.909 0.636 CB 1.635 45 residues pruned to eliminate duplicates Z: 55 47.874 2.265 0.797 0.576 0.907 0.648 CB 1.640 55 residues pruned to eliminate duplicates Z: 25 42.663 2.455 0.965 0.586 0.833 0.458 CB 1.995 25 residues pruned to eliminate duplicates Z: 22 34.774 2.419 0.967 0.574 0.810 0.571 CB 1.834 22 residues pruned to eliminate duplicates Z: 11 23.858 2.255 1.106 0.464 0.900 0.500 CB 1.832 11 residues pruned to eliminate duplicates Z: 44 45.986 2.334 1.082 0.537 0.860 0.628 CB 1.617 44 residues pruned to eliminate duplicates Z: 16 19.629 2.158 0.836 0.280 0.933 0.333 CB 1.757 16 residues pruned to eliminate duplicates Z: 42 53.468 2.382 0.977 0.601 0.927 0.683 CB 1.739 42 residues pruned to eliminate duplicates Z: 13 13.105 1.874 0.650 0.480 0.833 0.417 CA 1.498 13 residues pruned to eliminate duplicates Z: 81 64.648 2.479 1.009 0.504 0.788 0.550 CB 1.835 81 residues pruned to eliminate duplicates Z: 22 32.520 2.483 0.895 0.552 0.762 0.524 CB 1.882 22 residues pruned to eliminate duplicates Z: 62 63.055 2.485 0.859 0.581 0.885 0.656 CB 1.826 62 residues pruned to eliminate duplicates Z: 15 24.426 2.421 0.867 0.541 0.857 0.643 CB 1.619 15 residues pruned to eliminate duplicates Z: 72 83.706 2.488 1.029 0.638 0.930 0.718 CB 1.860 72 residues pruned to eliminate duplicates Z: 30 60.774 2.648 1.044 0.694 0.862 0.724 CB 2.026 30 residues pruned to eliminate duplicates Z: 11 35.958 2.606 0.985 0.718 0.900 0.700 CB 2.005 11 residues pruned to eliminate duplicates Z: 15 28.905 2.326 1.052 0.660 0.857 0.643 CB 1.628 15 residues pruned to eliminate duplicates Z: 11 39.762 2.734 0.964 0.794 0.900 0.800 CB 2.011 11 residues pruned to eliminate duplicates Z: 29 73.656 2.697 1.104 0.724 0.929 0.786 C 2.157 29 residues pruned to eliminate duplicates Z: 13 27.777 2.546 0.900 0.676 0.833 0.667 CB 1.691 13 residues pruned to eliminate duplicates Z: 30 50.059 2.632 0.800 0.688 0.862 0.621 CB 1.917 30 residues pruned to eliminate duplicates Z: 61 67.617 2.491 0.875 0.623 0.917 0.667 CB 1.815 61 residues pruned to eliminate duplicates Z: 30 44.289 2.504 0.808 0.697 0.759 0.586 CB 2.000 30 residues pruned to eliminate duplicates Z: 40 60.391 2.531 1.057 0.588 0.846 0.744 CB 2.018 40 residues pruned to eliminate duplicates Z: 76 80.011 2.528 1.086 0.550 0.907 0.667 CB 1.840 76 residues pruned to eliminate duplicates Z: 67 84.759 2.622 1.192 0.590 0.894 0.712 CB 1.863 67 residues pruned to eliminate duplicates Z: 93 91.200 2.627 1.039 0.524 0.913 0.685 CB 1.898 93 residues pruned to eliminate duplicates Z: 20 49.043 2.479 0.981 0.717 1.000 0.895 CB 1.882 20 residues pruned to eliminate duplicates Z: 57 74.323 2.542 1.233 0.567 0.911 0.696 CB 1.801 57 residues pruned to eliminate duplicates Z: 18 56.210 2.727 1.017 0.736 0.941 0.765 CB 2.130 18 residues pruned to eliminate duplicates Z: 21 45.832 2.517 0.940 0.683 0.900 0.850 CA 1.972 21 residues pruned to eliminate duplicates Z: 58 82.769 2.635 1.212 0.619 0.912 0.684 CB 1.843 58 residues pruned to eliminate duplicates Z: 18 57.264 2.667 1.029 0.747 0.941 0.765 CB 2.187 18 residues pruned to eliminate duplicates Z: 17 66.209 2.755 1.026 0.860 1.000 0.938 CB 2.181 17 residues pruned to eliminate duplicates Z: 56 73.711 2.543 1.178 0.540 0.927 0.636 CB 1.861 56 residues pruned to eliminate duplicates Z: 21 43.385 2.467 0.882 0.690 0.950 0.700 CB 1.848 21 residues pruned to eliminate duplicates Z: 57 65.886 2.523 1.078 0.587 0.911 0.679 CB 1.697 57 residues pruned to eliminate duplicates Z: 31 46.928 2.544 0.795 0.667 0.900 0.567 CB 1.786 31 residues pruned to eliminate duplicates Z: 59 81.783 2.606 1.173 0.594 0.948 0.724 CB 1.828 59 residues pruned to eliminate duplicates Z: 37 56.512 2.547 1.160 0.602 0.944 0.667 CB 1.645 37 residues pruned to eliminate duplicates Z: 48 59.103 2.530 1.244 0.516 0.872 0.638 CB 1.713 48 residues pruned to eliminate duplicates Z: 30 71.871 2.647 1.385 0.705 0.966 0.724 CB 1.817 30 residues pruned to eliminate duplicates Z: 44 59.981 2.577 1.263 0.528 0.884 0.605 CB 1.727 44 residues pruned to eliminate duplicates Z: 70 84.140 2.549 1.253 0.575 0.884 0.594 CB 1.857 70 residues pruned to eliminate duplicates Z: 82 85.025 2.611 1.119 0.513 0.889 0.605 CB 1.897 82 residues pruned to eliminate duplicates Z: 42 61.005 2.581 1.241 0.516 0.927 0.683 CB 1.750 42 residues pruned to eliminate duplicates Z: 59 58.458 2.455 1.098 0.441 0.914 0.621 CB 1.734 59 residues pruned to eliminate duplicates Z: 43 62.492 2.593 1.182 0.537 0.929 0.548 CB 1.769 43 residues pruned to eliminate duplicates Z: 157 107.809 2.468 1.000 0.614 0.904 0.635 CB 1.738 157 residues pruned to eliminate duplicates Z: 41 55.301 2.532 1.247 0.538 0.900 0.675 CB 1.645 41 residues pruned to eliminate duplicates Z: 42 66.381 2.579 1.381 0.535 0.951 0.585 CB 1.715 42 residues pruned to eliminate duplicates Z: 54 72.278 2.585 1.213 0.566 0.906 0.660 CB 1.798 54 residues pruned to eliminate duplicates Z: 45 59.023 2.506 1.343 0.537 0.864 0.591 CB 1.693 45 residues pruned to eliminate duplicates Z: 99 82.552 2.451 1.092 0.572 0.898 0.663 CB 1.689 99 residues pruned to eliminate duplicates Z: 44 62.616 2.567 1.200 0.559 0.930 0.651 CB 1.716 44 residues pruned to eliminate duplicates Z: 55 78.563 2.621 1.273 0.609 0.889 0.685 CB 1.820 55 residues pruned to eliminate duplicates Z: 60 68.769 2.558 1.119 0.489 0.915 0.576 CB 1.825 60 residues pruned to eliminate duplicates Z: 43 59.100 2.567 1.284 0.543 0.905 0.690 CB 1.647 43 residues pruned to eliminate duplicates Z: 43 60.775 2.567 1.283 0.546 0.881 0.595 CB 1.737 43 residues pruned to eliminate duplicates Z: 56 58.670 2.469 1.201 0.485 0.891 0.636 CB 1.659 56 residues pruned to eliminate duplicates Z: 56 69.152 2.520 1.172 0.542 0.909 0.727 CB 1.798 56 residues pruned to eliminate duplicates Z: 31 60.752 2.614 1.249 0.645 0.967 0.700 CB 1.705 31 residues pruned to eliminate duplicates Z: 70 85.193 2.597 1.186 0.597 0.913 0.609 CB 1.804 70 residues pruned to eliminate duplicates Z: 72 93.972 2.653 1.237 0.626 0.901 0.648 CB 1.852 72 residues pruned to eliminate duplicates Z: 56 70.173 2.478 1.347 0.545 0.891 0.527 CB 1.747 56 residues pruned to eliminate duplicates Z: 45 58.309 2.399 1.375 0.523 0.932 0.659 CB 1.618 45 residues pruned to eliminate duplicates Z: 58 71.854 2.529 1.175 0.562 0.877 0.614 CB 1.858 58 residues pruned to eliminate duplicates Z: 73 91.431 2.612 1.243 0.615 0.889 0.722 CB 1.856 73 residues pruned to eliminate duplicates Z: 42 45.174 2.454 1.229 0.424 0.878 0.537 CB 1.590 42 residues pruned to eliminate duplicates Z: 60 90.086 2.666 1.228 0.616 0.932 0.661 CB 1.898 60 residues pruned to eliminate duplicates Z: 44 54.916 2.508 1.193 0.526 0.907 0.581 CB 1.637 44 residues pruned to eliminate duplicates Z: 115 88.412 2.506 1.008 0.547 0.904 0.596 CB 1.740 115 residues pruned to eliminate duplicates Z: 20 16.435 2.216 1.002 0.347 0.789 0.421 CB 1.272 20 residues pruned to eliminate duplicates Z: 74 69.694 2.465 1.148 0.536 0.877 0.507 CB 1.697 74 residues pruned to eliminate duplicates Z: 45 60.711 2.561 1.108 0.580 0.932 0.636 CB 1.685 45 residues pruned to eliminate duplicates Z: 82 83.471 2.602 1.002 0.594 0.914 0.642 CB 1.781 82 residues pruned to eliminate duplicates Z: 49 35.963 2.422 0.872 0.296 0.875 0.438 CB 1.644 49 residues pruned to eliminate duplicates Z: 26 29.377 2.471 1.164 0.353 0.840 0.640 CB 1.533 26 residues pruned to eliminate duplicates Z: 60 82.996 2.636 1.165 0.617 0.898 0.746 CB 1.887 60 residues pruned to eliminate duplicates Z: 82 86.216 2.599 1.111 0.509 0.938 0.667 CB 1.845 82 residues pruned to eliminate duplicates Z: 81 83.321 2.558 1.224 0.502 0.887 0.663 CB 1.841 81 residues pruned to eliminate duplicates Z: 51 36.596 2.455 0.826 0.303 0.900 0.560 CB 1.597 51 residues pruned to eliminate duplicates Z: 6 11.778 2.254 0.526 0.605 1.000 0.400 CB 1.386 6 residues pruned to eliminate duplicates Z: 22 31.472 2.549 0.678 0.349 1.000 0.524 CB 1.890 22 residues pruned to eliminate duplicates Z: 24 30.355 2.489 0.761 0.293 0.957 0.478 CB 1.905 24 residues pruned to eliminate duplicates Z: 24 30.170 2.493 0.750 0.311 0.957 0.522 CB 1.860 24 residues pruned to eliminate duplicates Z: 31 34.235 2.430 0.919 0.342 0.933 0.567 CB 1.705 31 residues pruned to eliminate duplicates Z: 25 28.393 2.469 0.738 0.260 0.917 0.333 CB 1.938 25 residues pruned to eliminate duplicates Z: 92 84.278 2.581 1.117 0.550 0.879 0.593 CB 1.751 92 residues pruned to eliminate duplicates Z: 22 33.675 2.571 0.913 0.314 0.952 0.524 CB 1.927 22 residues pruned to eliminate duplicates Z: 23 29.644 2.489 0.710 0.345 0.955 0.545 CB 1.840 23 residues pruned to eliminate duplicates Z: 22 28.651 2.558 0.784 0.283 0.905 0.571 CB 1.935 22 residues pruned to eliminate duplicates Z: 25 30.692 2.450 0.795 0.296 0.958 0.583 CB 1.867 24 residues pruned to eliminate duplicates Z: 6 7.608 1.869 0.474 0.335 1.000 0.600 CA 1.480 6 residues pruned to eliminate duplicates Z: 62 68.453 2.570 1.161 0.477 0.934 0.557 CB 1.730 62 residues pruned to eliminate duplicates Z: 23 28.413 2.486 0.878 0.307 0.909 0.545 CB 1.769 23 residues pruned to eliminate duplicates Z: 46 32.317 2.469 0.773 0.315 0.844 0.533 CB 1.599 46 residues pruned to eliminate duplicates Z: 19 25.879 2.524 0.890 0.276 0.944 0.556 CB 1.744 19 residues pruned to eliminate duplicates Z: 23 33.845 2.514 0.848 0.344 1.000 0.591 CB 1.840 23 residues pruned to eliminate duplicates Z: 23 25.678 2.461 0.645 0.321 0.909 0.636 CB 1.811 23 residues pruned to eliminate duplicates Z: 24 28.814 2.460 0.794 0.317 0.957 0.652 CB 1.743 24 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 5 B: 191 CC for partial structure against native data = 41.53 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.614, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.726, Connect. = 0.798 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 0.931, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.959, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.973, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.984, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.990, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.995, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.997, Connect. = 0.842 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.38 - 2.67 - 2.32 - 2.10 - 1.95 - 1.83 - 1.74 - 1.66 - 1.60 - 1.54 0.746 0.798 0.840 0.856 0.861 0.855 0.837 0.805 0.736 0.699 0.871 0.909 0.962 0.971 0.971 0.964 0.945 0.897 0.816 0.768 N 4132 4077 4168 4203 4037 4258 3979 4294 3795 4101 Estimated mean FOM = 0.804 Pseudo-free CC = 81.81 % Best trace (cycle 3 with CC 43.36%) was saved as ./1vp8-1.5-parrot-hancs/1vp8-1.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.0 - Setup, data input and phasing 11.8 - FFTs and peak-searches 14.3 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 726.1 - Tripeptide search 5155.4 - Chain tracing 0.0 - NCS analysis 22.8 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:33:10 Total time: 5933.10 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 99.34 Used memory is bytes: 7762424