null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:57:02 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: ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.ins Phases from ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.phi Native data from ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.hkl Listing output to ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.lst Phases output to ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.phs Poly-Ala trace output to ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 22068 Reflections read from file ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.phi 22068 Reflections read from file ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.hkl 22068 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000112h^2 +0.000399k^2 -0.000374l^2 +0.000000kl +0.000197hl +0.000000hk 47 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 64 x 128 x 46 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.759 = 0.294, Contrast = 0.183, Connect. = 0.541 for dens.mod. cycle 1 = 0.294, Contrast = 0.257, Connect. = 0.589 for dens.mod. cycle 2 = 0.294, Contrast = 0.359, Connect. = 0.653 for dens.mod. cycle 3 = 0.294, Contrast = 0.393, Connect. = 0.670 for dens.mod. cycle 4 = 0.294, Contrast = 0.412, Connect. = 0.680 for dens.mod. cycle 5 = 0.294, Contrast = 0.423, Connect. = 0.685 for dens.mod. cycle 6 = 0.294, Contrast = 0.431, Connect. = 0.689 for dens.mod. cycle 7 = 0.294, Contrast = 0.437, Connect. = 0.692 for dens.mod. cycle 8 = 0.294, Contrast = 0.442, Connect. = 0.694 for dens.mod. cycle 9 = 0.294, Contrast = 0.445, Connect. = 0.696 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2095 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 428 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 17.855 1.814 0.792 0.846 0.929 0.857 CB 1.174 B: 16 18.720 1.922 0.448 0.875 0.933 0.867 CA 1.354 C: 16 18.324 1.873 0.610 0.859 1.000 0.733 CB 1.155 16 residues pruned to eliminate duplicates D: 10 8.561 1.723 0.855 0.594 0.889 0.667 CB 0.918 E: 10 9.239 1.629 0.833 0.387 0.889 0.444 CB 1.308 F: 12 18.948 1.762 1.060 0.915 0.909 0.636 CB 1.224 12 residues pruned to eliminate duplicates G: 7 8.912 1.673 0.487 0.636 1.000 0.500 N 1.288 H: 11 17.685 1.814 1.011 0.890 1.000 0.600 CB 1.103 I: 12 15.635 1.852 0.679 0.846 0.909 0.727 CA 1.239 12 residues pruned to eliminate duplicates J: 10 11.917 1.689 0.678 0.894 0.889 0.778 CA 1.131 K: 12 15.138 1.761 0.624 0.839 0.909 0.636 CA 1.311 L: 16 18.406 1.698 0.718 0.857 1.000 0.600 CA 1.201 15 residues pruned to eliminate duplicates M: 44 22.451 1.742 0.866 0.535 0.907 0.674 CA 1.122 N: 9 7.155 1.567 0.817 0.573 1.000 0.500 CB 0.828 9 residues pruned to eliminate duplicates O: 11 15.662 1.889 0.772 0.845 0.900 0.500 CB 1.223 11 residues pruned to eliminate duplicates P: 17 24.849 1.837 0.830 0.940 1.000 0.812 CB 1.283 Q: 21 21.079 1.777 0.725 0.876 0.950 0.650 CB 1.176 17 residues pruned to eliminate duplicates R: 15 10.745 1.659 0.685 0.542 0.929 0.786 CB 1.062 15 residues pruned to eliminate duplicates S: 13 15.112 1.894 0.434 0.826 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates T: 8 7.515 1.693 0.790 0.495 1.000 0.429 CB 0.942 8 residues pruned to eliminate duplicates U: 19 20.948 1.841 0.576 0.915 0.944 0.944 CB 1.273 20 residues pruned to eliminate duplicates V: 11 16.113 1.827 0.710 0.920 1.000 1.000 CB 1.148 10 residues pruned to eliminate duplicates W: 20 21.517 1.790 0.700 0.922 0.947 0.789 CB 1.204 20 residues pruned to eliminate duplicates X: 17 14.717 1.651 0.664 0.789 0.938 0.375 CB 1.108 Y: 15 22.126 1.865 0.772 0.885 1.000 0.786 CA 1.292 Z: 12 11.537 1.707 0.533 0.778 0.818 0.545 CB 1.272 11 residues pruned to eliminate duplicates Z: 17 21.958 1.891 0.725 0.952 1.000 0.938 CB 1.159 17 residues pruned to eliminate duplicates Z: 11 18.656 1.867 1.048 0.902 1.000 0.800 CB 1.100 11 residues pruned to eliminate duplicates Z: 26 13.171 1.714 0.382 0.595 0.920 0.600 CB 1.104 Z: 15 21.422 1.865 0.999 0.902 0.929 0.857 CA 1.180 15 residues pruned to eliminate duplicates Z: 15 18.987 1.866 0.656 0.866 1.000 0.571 CB 1.202 16 residues pruned to eliminate duplicates Z: 15 20.207 1.753 1.057 0.941 1.000 0.643 CA 1.039 Z: 19 26.164 1.808 1.045 0.922 1.000 0.778 CB 1.173 19 residues pruned to eliminate duplicates Z: 11 20.364 1.775 1.182 0.894 1.000 0.900 CB 1.193 Z: 24 9.692 1.649 0.546 0.389 0.826 0.478 CB 1.079 10 residues pruned to eliminate duplicates Z: 9 6.898 1.593 0.543 0.634 0.875 0.750 CA 1.000 14 residues pruned to eliminate duplicates Z: 14 11.246 1.692 0.485 0.888 1.000 0.692 CB 0.894 14 residues pruned to eliminate duplicates Z: 16 11.909 1.699 0.789 0.733 0.800 0.267 CB 1.026 15 residues pruned to eliminate duplicates Z: 11 14.504 1.787 0.556 0.919 1.000 1.000 CA 1.162 11 residues pruned to eliminate duplicates Z: 15 23.407 1.806 0.974 0.938 1.000 1.000 CB 1.220 15 residues pruned to eliminate duplicates Z: 13 14.256 1.760 0.575 0.916 1.000 0.917 CB 1.049 Z: 14 19.861 1.822 0.907 0.905 1.000 0.846 CA 1.128 14 residues pruned to eliminate duplicates Z: 12 21.169 1.861 0.876 0.924 1.000 0.727 CA 1.284 12 residues pruned to eliminate duplicates Z: 12 19.617 1.896 0.800 0.917 1.000 0.818 CB 1.224 12 residues pruned to eliminate duplicates Z: 15 23.895 1.752 1.089 0.892 1.000 0.714 CA 1.254 15 residues pruned to eliminate duplicates Z: 17 18.399 1.873 0.773 0.880 0.938 0.812 CB 1.071 16 residues pruned to eliminate duplicates Z: 8 8.062 1.579 0.576 0.629 0.857 0.714 CA 1.265 Z: 8 8.215 1.625 0.754 0.782 0.857 0.714 CB 0.991 Z: 15 17.981 1.775 0.653 0.883 1.000 0.786 CB 1.185 14 residues pruned to eliminate duplicates Z: 16 23.707 1.858 0.894 0.878 1.000 0.933 CB 1.262 15 residues pruned to eliminate duplicates Z: 16 22.484 1.732 1.196 0.929 1.000 0.733 CA 1.068 15 residues pruned to eliminate duplicates Z: 17 17.042 1.834 0.451 0.824 1.000 0.750 CB 1.209 18 residues pruned to eliminate duplicates Z: 9 5.183 1.586 0.132 0.429 0.875 0.375 CA 1.255 8 residues pruned to eliminate duplicates Z: 15 23.650 1.766 1.172 0.930 1.000 0.786 CA 1.152 15 residues pruned to eliminate duplicates Z: 14 17.375 1.732 0.671 0.890 1.000 0.923 CB 1.198 13 residues pruned to eliminate duplicates Z: 15 21.000 1.851 0.896 0.858 1.000 0.714 CA 1.178 15 residues pruned to eliminate duplicates Z: 20 17.311 1.788 0.412 0.927 1.000 0.842 CA 1.102 20 residues pruned to eliminate duplicates Z: 10 12.107 1.715 0.636 0.806 1.000 0.778 CB 1.101 Z: 12 17.611 1.734 0.991 0.871 0.909 0.455 CA 1.234 12 residues pruned to eliminate duplicates Z: 22 19.496 1.673 0.563 0.896 1.000 0.762 CA 1.166 22 residues pruned to eliminate duplicates Z: 11 14.057 1.824 0.643 0.845 0.800 0.600 CB 1.378 12 residues pruned to eliminate duplicates Z: 18 15.153 1.627 0.585 0.774 0.941 0.706 CB 1.189 17 residues pruned to eliminate duplicates Z: 10 8.710 1.742 0.589 0.832 0.778 0.778 CA 1.013 10 residues pruned to eliminate duplicates Z: 13 13.029 1.732 0.297 0.880 1.000 0.917 CB 1.213 13 residues pruned to eliminate duplicates Z: 47 30.472 1.764 0.879 0.605 0.957 0.696 CA 1.282 39 residues pruned to eliminate duplicates Z: 14 21.472 1.773 1.022 0.898 1.000 0.846 CA 1.189 14 residues pruned to eliminate duplicates Z: 20 19.374 1.815 0.472 0.923 0.947 0.895 CA 1.233 20 residues pruned to eliminate duplicates Z: 12 14.120 1.743 0.538 0.911 1.000 0.909 CB 1.126 12 residues pruned to eliminate duplicates Z: 15 20.933 1.872 0.893 0.893 1.000 0.786 CB 1.133 15 residues pruned to eliminate duplicates Z: 12 10.127 1.624 0.522 0.439 1.000 0.636 CA 1.315 10 residues pruned to eliminate duplicates Z: 14 9.175 1.675 0.354 0.863 1.000 1.000 CA 0.823 14 residues pruned to eliminate duplicates Z: 10 11.976 1.567 0.647 0.702 1.000 0.778 CA 1.288 Z: 15 16.239 1.712 0.696 0.878 1.000 0.857 CB 1.084 Z: 15 18.022 1.727 0.893 0.886 1.000 0.857 CA 1.062 15 residues pruned to eliminate duplicates Z: 33 25.019 1.800 1.009 0.579 0.938 0.625 CA 1.209 24 residues pruned to eliminate duplicates Z: 11 19.506 1.739 1.138 0.884 1.000 0.800 CB 1.199 11 residues pruned to eliminate duplicates Z: 21 17.272 1.766 0.477 0.883 0.950 0.850 CA 1.127 21 residues pruned to eliminate duplicates Z: 23 17.246 1.630 0.760 0.688 0.955 0.682 CB 1.130 15 residues pruned to eliminate duplicates Z: 20 23.961 1.827 0.873 0.919 0.947 0.737 CB 1.195 20 residues pruned to eliminate duplicates Z: 40 20.335 1.742 0.597 0.560 0.949 0.564 CB 1.165 38 residues pruned to eliminate duplicates Z: 14 14.494 1.643 0.674 0.895 1.000 0.769 CA 1.048 14 residues pruned to eliminate duplicates Z: 15 13.956 1.711 0.729 0.864 0.929 0.714 CB 0.995 15 residues pruned to eliminate duplicates Z: 22 16.670 1.715 0.485 0.787 0.952 0.810 CB 1.166 22 residues pruned to eliminate duplicates Z: 19 21.766 1.821 0.795 0.891 0.944 0.778 CB 1.195 19 residues pruned to eliminate duplicates Z: 13 15.831 1.940 0.473 0.862 0.917 0.833 CA 1.280 12 residues pruned to eliminate duplicates Z: 12 14.772 1.805 0.660 0.840 0.818 0.727 CB 1.355 11 residues pruned to eliminate duplicates Z: 11 12.195 1.773 0.532 0.874 1.000 0.700 CB 1.033 11 residues pruned to eliminate duplicates Z: 14 15.894 1.801 0.567 0.906 1.000 0.923 CA 1.111 14 residues pruned to eliminate duplicates Z: 17 16.700 1.669 0.911 0.728 0.875 0.500 CB 1.218 Z: 16 21.012 1.871 0.677 0.864 0.933 0.667 CA 1.358 17 residues pruned to eliminate duplicates Z: 17 11.014 1.782 0.565 0.673 0.812 0.812 CB 1.036 17 residues pruned to eliminate duplicates Z: 6 4.070 1.653 0.217 0.423 0.800 0.600 CB 1.226 Z: 6 6.950 1.760 0.382 0.668 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 13 15.316 1.712 0.695 0.842 1.000 0.833 CA 1.136 13 residues pruned to eliminate duplicates Z: 11 7.702 1.475 0.594 0.523 0.900 0.500 CA 1.125 11 residues pruned to eliminate duplicates Z: 10 13.827 1.836 0.619 0.863 1.000 0.778 CB 1.138 10 residues pruned to eliminate duplicates Z: 12 8.839 1.676 0.337 0.766 1.000 0.909 CA 0.940 12 residues pruned to eliminate duplicates Z: 11 8.140 1.583 0.386 0.909 1.000 1.000 CA 0.833 11 residues pruned to eliminate duplicates Z: 6 8.575 1.709 0.292 0.801 1.000 0.400 CA 1.336 Z: 17 11.102 1.628 0.556 0.748 0.812 0.750 CB 1.080 17 residues pruned to eliminate duplicates Z: 11 9.931 1.722 1.034 0.496 0.800 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 9 14.469 1.632 0.971 0.858 1.000 0.500 CA 1.171 8 residues pruned to eliminate duplicates Z: 20 18.058 1.782 0.801 0.759 0.895 0.421 CB 1.146 22 residues pruned to eliminate duplicates Z: 8 2.021 1.508 0.234 0.244 0.571 0.429 CB 0.966 Z: 21 24.595 1.772 0.921 0.883 0.950 0.800 CB 1.230 21 residues pruned to eliminate duplicates Z: 16 16.289 1.772 0.668 0.786 0.933 0.733 CB 1.185 16 residues pruned to eliminate duplicates Z: 9 5.133 1.616 0.569 0.470 0.750 0.750 CA 0.984 9 residues pruned to eliminate duplicates Z: 7 3.767 1.564 0.307 0.246 0.833 0.500 CB 1.210 Z: 17 10.433 1.654 0.568 0.556 0.875 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 15 15.695 1.796 0.862 0.937 1.000 1.000 CA 0.873 15 residues pruned to eliminate duplicates Z: 12 18.855 1.810 0.984 0.828 0.909 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 16 19.880 1.726 1.137 0.935 1.000 0.800 CA 0.970 16 residues pruned to eliminate duplicates Z: 8 11.324 1.721 0.748 0.884 1.000 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 16 20.950 1.693 1.114 0.921 0.933 0.400 CA 1.139 16 residues pruned to eliminate duplicates Z: 12 14.755 1.674 0.612 0.858 1.000 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 14 16.256 1.768 0.466 0.918 1.000 1.000 CA 1.227 14 residues pruned to eliminate duplicates Z: 18 7.374 1.587 0.764 0.445 0.765 0.412 CB 0.884 18 residues pruned to eliminate duplicates Z: 13 19.801 1.755 0.914 0.841 1.000 0.667 CB 1.270 13 residues pruned to eliminate duplicates Z: 6 5.274 1.659 0.202 0.695 0.800 0.800 CA 1.237 6 residues pruned to eliminate duplicates Z: 17 14.044 1.686 0.542 0.819 0.938 0.812 CA 1.092 17 residues pruned to eliminate duplicates Z: 9 4.910 1.642 0.634 0.524 0.875 0.750 CB 0.722 9 residues pruned to eliminate duplicates Z: 19 19.604 1.805 0.654 0.928 1.000 1.000 CB 1.084 19 residues pruned to eliminate duplicates Z: 7 12.626 1.619 1.200 0.699 1.000 0.667 CB 1.207 Z: 7 7.627 1.669 0.902 0.795 0.833 0.333 CA 0.909 7 residues pruned to eliminate duplicates Z: 9 10.669 1.595 0.986 0.595 1.000 0.750 CB 1.087 10 residues pruned to eliminate duplicates Z: 16 16.216 1.745 0.531 0.917 1.000 0.933 CA 1.105 16 residues pruned to eliminate duplicates Z: 8 16.988 1.643 1.373 0.830 1.000 0.857 CA 1.239 8 residues pruned to eliminate duplicates Z: 11 11.593 1.683 0.827 0.616 0.900 0.700 CA 1.187 11 residues pruned to eliminate duplicates Z: 39 17.870 1.669 0.782 0.513 0.842 0.579 CA 1.142 39 residues pruned to eliminate duplicates Z: 12 21.665 1.959 0.941 0.934 1.000 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 25 18.050 1.780 0.588 0.651 0.958 0.750 CB 1.182 14 residues pruned to eliminate duplicates Z: 8 8.575 1.462 0.582 0.815 1.000 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 14 14.114 1.739 0.285 0.929 1.000 1.000 CA 1.226 14 residues pruned to eliminate duplicates Z: 15 17.359 1.712 0.763 0.845 0.929 0.786 CB 1.231 15 residues pruned to eliminate duplicates Z: 7 11.544 1.678 0.630 0.909 1.000 1.000 CB 1.223 8 residues pruned to eliminate duplicates Z: 13 17.730 1.719 0.800 0.917 1.000 0.833 CB 1.168 13 residues pruned to eliminate duplicates Z: 14 20.718 1.712 1.002 0.908 1.000 0.692 CB 1.190 14 residues pruned to eliminate duplicates Z: 16 14.671 1.669 0.681 0.931 1.000 1.000 CA 0.944 16 residues pruned to eliminate duplicates Z: 40 28.133 1.780 0.908 0.612 0.949 0.692 CB 1.258 46 residues pruned to eliminate duplicates Z: 49 29.592 1.727 0.868 0.629 0.938 0.667 CB 1.251 46 residues pruned to eliminate duplicates Z: 11 10.984 1.825 0.413 0.833 1.000 0.800 CB 1.010 11 residues pruned to eliminate duplicates Z: 16 13.982 1.674 0.783 0.825 0.800 0.600 CB 1.142 16 residues pruned to eliminate duplicates Z: 20 18.013 1.768 0.386 0.930 1.000 0.842 CA 1.179 20 residues pruned to eliminate duplicates Z: 9 10.836 1.584 0.598 0.776 1.000 0.875 N 1.187 Z: 13 8.027 1.468 0.712 0.685 0.833 0.417 CB 0.933 13 residues pruned to eliminate duplicates Z: 9 8.122 1.617 0.589 0.507 0.875 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 6 5.163 1.619 0.289 0.574 0.800 0.600 CB 1.288 6 residues pruned to eliminate duplicates Z: 7 3.572 1.455 0.076 0.681 0.833 0.833 CA 0.946 7 residues pruned to eliminate duplicates Z: 41 23.210 1.821 0.605 0.661 0.975 0.700 CB 1.109 36 residues pruned to eliminate duplicates Z: 14 13.015 1.719 0.468 0.842 1.000 0.769 CA 1.066 Z: 15 12.535 1.723 0.358 0.907 1.000 0.929 CA 1.018 15 residues pruned to eliminate duplicates Z: 11 13.633 1.843 0.695 0.909 1.000 0.800 CB 0.980 11 residues pruned to eliminate duplicates Z: 9 9.014 1.631 0.592 0.924 0.875 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 10 8.953 1.676 0.189 0.923 1.000 1.000 CA 1.053 10 residues pruned to eliminate duplicates Z: 10 6.802 1.558 0.489 0.483 0.889 0.556 CA 1.119 10 residues pruned to eliminate duplicates Z: 26 13.304 1.663 0.519 0.417 0.920 0.600 CB 1.248 31 residues pruned to eliminate duplicates Z: 17 14.840 1.881 0.328 0.870 0.938 0.875 CA 1.156 17 residues pruned to eliminate duplicates Z: 18 11.968 1.544 0.610 0.531 1.000 0.588 N 1.133 18 residues pruned to eliminate duplicates Z: 14 16.045 1.737 0.603 0.839 1.000 0.846 CA 1.194 14 residues pruned to eliminate duplicates Z: 6 3.593 1.464 0.763 0.508 1.000 0.800 CB 0.617 Z: 12 9.734 1.620 0.791 0.448 1.000 0.455 CB 1.067 12 residues pruned to eliminate duplicates Z: 13 9.895 1.515 0.754 0.541 0.917 0.500 CA 1.126 7 residues pruned to eliminate duplicates Z: 8 5.076 1.408 0.386 0.837 1.000 0.714 CB 0.735 Z: 7 3.030 1.255 0.182 0.619 1.000 0.667 CB 0.745 Z: 17 16.903 1.772 0.562 0.842 1.000 0.625 CA 1.137 17 residues pruned to eliminate duplicates Z: 17 24.054 1.727 1.075 0.922 1.000 0.500 CA 1.180 16 residues pruned to eliminate duplicates Z: 7 10.558 1.832 0.305 0.876 1.000 1.000 CB 1.310 7 residues pruned to eliminate duplicates Z: 12 14.860 1.749 0.379 0.921 1.000 1.000 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 3.620 1.297 0.485 0.450 0.800 0.400 O 1.106 Z: 29 20.245 1.742 0.736 0.581 0.929 0.679 CA 1.261 26 residues pruned to eliminate duplicates Z: 11 9.826 1.718 0.556 0.861 0.900 0.700 CA 0.949 11 residues pruned to eliminate duplicates Z: 20 18.653 1.790 0.394 0.930 1.000 0.947 CA 1.199 20 residues pruned to eliminate duplicates Z: 37 23.361 1.783 0.672 0.565 0.944 0.611 CB 1.298 40 residues pruned to eliminate duplicates Z: 16 15.417 1.725 0.729 0.904 1.000 0.867 CA 0.951 16 residues pruned to eliminate duplicates Z: 17 16.991 1.835 0.813 0.776 0.812 0.688 CA 1.232 17 residues pruned to eliminate duplicates Z: 11 16.049 1.831 0.755 0.921 1.000 0.900 CB 1.112 11 residues pruned to eliminate duplicates Z: 16 6.984 1.597 0.463 0.382 0.800 0.333 CB 1.094 16 residues pruned to eliminate duplicates Z: 10 6.101 1.375 0.307 0.575 1.000 0.778 CB 1.053 8 residues pruned to eliminate duplicates Z: 12 15.741 1.878 0.753 0.812 0.818 0.818 CA 1.343 12 residues pruned to eliminate duplicates Z: 8 8.186 1.788 0.154 0.899 1.000 1.000 CA 1.072 8 residues pruned to eliminate duplicates Z: 20 15.263 1.827 0.475 0.749 0.895 0.737 CA 1.162 20 residues pruned to eliminate duplicates Z: 20 13.190 1.671 0.547 0.701 0.947 0.737 CB 1.029 20 residues pruned to eliminate duplicates Z: 40 25.183 1.777 0.683 0.596 0.974 0.769 CA 1.263 40 residues pruned to eliminate duplicates Z: 18 5.074 1.477 0.312 0.412 0.706 0.294 CB 0.987 18 residues pruned to eliminate duplicates Z: 13 8.452 1.705 0.241 0.893 0.917 0.667 CB 0.902 13 residues pruned to eliminate duplicates Z: 6 5.267 1.507 0.568 0.569 1.000 0.600 CB 0.932 Z: 17 17.567 1.674 0.845 0.922 0.938 0.688 CA 1.066 17 residues pruned to eliminate duplicates Z: 10 9.436 1.676 0.225 0.878 1.000 0.889 CB 1.112 10 residues pruned to eliminate duplicates Z: 7 11.829 1.999 0.232 0.895 1.000 1.000 CA 1.405 7 residues pruned to eliminate duplicates Z: 9 8.840 1.375 0.707 0.894 1.000 0.750 CB 0.956 9 residues pruned to eliminate duplicates Z: 10 4.048 1.622 0.541 0.381 0.778 0.444 CB 0.788 10 residues pruned to eliminate duplicates Z: 15 14.751 1.699 0.635 0.840 0.929 0.857 CB 1.141 14 residues pruned to eliminate duplicates Z: 7 7.072 1.579 0.626 0.607 0.833 0.500 CA 1.220 5 residues pruned to eliminate duplicates Z: 10 4.404 1.696 0.220 0.295 0.778 0.333 CA 1.146 10 residues pruned to eliminate duplicates Z: 7 5.089 1.281 0.835 0.817 0.833 0.667 CB 0.805 7 residues pruned to eliminate duplicates Z: 16 15.164 1.713 0.737 0.719 0.867 0.600 CA 1.245 16 residues pruned to eliminate duplicates Z: 25 15.561 1.597 0.844 0.590 0.875 0.625 CB 1.131 19 residues pruned to eliminate duplicates Z: 11 10.455 1.745 0.400 0.882 1.000 0.700 CA 0.979 10 residues pruned to eliminate duplicates Z: 14 17.374 1.874 0.755 0.932 0.923 0.923 CA 1.108 14 residues pruned to eliminate duplicates Z: 11 18.121 1.716 1.099 0.860 1.000 0.700 CB 1.170 11 residues pruned to eliminate duplicates 7 1.841 1.391 -0.176 0.350 0.667 0.667 CA 1.157 ? Z: 15 15.569 1.742 0.496 0.921 1.000 0.786 CA 1.124 15 residues pruned to eliminate duplicates Z: 69 26.210 1.740 0.764 0.551 0.882 0.456 CB 1.117 69 residues pruned to eliminate duplicates Z: 10 8.440 1.700 0.151 0.927 1.000 1.000 CA 1.007 10 residues pruned to eliminate duplicates Z: 24 16.415 1.788 0.377 0.668 0.913 0.826 CB 1.304 24 residues pruned to eliminate duplicates Z: 14 20.617 1.905 0.869 0.918 0.923 0.923 CA 1.226 14 residues pruned to eliminate duplicates Z: 11 8.310 1.573 0.369 0.901 0.900 0.900 CA 0.968 11 residues pruned to eliminate duplicates Z: 17 18.261 1.788 0.513 0.865 1.000 0.875 CB 1.237 17 residues pruned to eliminate duplicates Z: 16 9.748 1.647 0.195 0.819 0.933 0.667 CA 1.039 16 residues pruned to eliminate duplicates Z: 26 15.684 1.756 0.486 0.716 0.880 0.680 CB 1.123 19 residues pruned to eliminate duplicates Z: 30 22.218 1.783 0.658 0.626 1.000 0.586 CB 1.240 32 residues pruned to eliminate duplicates Z: 26 15.556 1.705 0.744 0.625 0.880 0.520 CB 1.057 26 residues pruned to eliminate duplicates Z: 6 4.521 1.774 -0.028 0.589 0.800 0.200 CB 1.347 6 residues pruned to eliminate duplicates Z: 12 14.650 1.783 0.690 0.849 0.818 0.727 CB 1.328 12 residues pruned to eliminate duplicates Z: 10 4.588 1.558 0.726 0.411 0.778 0.556 CB 0.803 10 residues pruned to eliminate duplicates Z: 30 17.507 1.786 0.498 0.692 0.897 0.655 CA 1.138 32 residues pruned to eliminate duplicates Z: 9 3.850 1.528 0.259 0.399 0.875 0.750 CB 0.900 Z: 10 4.017 1.415 0.354 0.316 0.889 0.444 CB 0.964 Z: 9 11.489 1.588 0.646 0.887 1.000 1.000 CA 1.121 9 residues pruned to eliminate duplicates Z: 9 4.441 1.347 0.241 0.528 0.875 0.375 CB 1.043 Z: 24 20.919 1.835 0.606 0.686 0.913 0.696 CA 1.368 24 residues pruned to eliminate duplicates Z: 18 5.147 1.433 0.329 0.269 0.765 0.471 CB 1.114 Z: 30 24.844 1.732 1.065 0.604 0.966 0.517 CA 1.210 30 residues pruned to eliminate duplicates Z: 7 2.000 1.045 0.645 0.408 1.000 0.667 N 0.524 Z: 11 11.305 1.669 0.886 0.619 0.900 0.600 CB 1.128 12 residues pruned to eliminate duplicates Z: 18 14.176 1.674 0.636 0.919 1.000 0.824 CA 0.884 18 residues pruned to eliminate duplicates Z: 16 14.472 1.661 0.811 0.849 0.867 0.533 CB 1.062 16 residues pruned to eliminate duplicates Z: 6 2.645 1.344 0.785 0.495 0.800 0.600 CB 0.619 Z: 13 11.567 1.532 0.635 0.887 1.000 0.917 CB 0.961 13 residues pruned to eliminate duplicates Z: 6 2.112 1.185 0.232 0.715 0.800 0.600 CB 0.665 Z: 6 2.683 1.294 0.348 0.384 1.000 0.600 N 0.778 Z: 7 4.733 1.620 0.014 0.675 0.833 0.500 O 1.201 Z: 17 9.320 1.683 0.322 0.631 0.812 0.750 CA 1.139 18 residues pruned to eliminate duplicates Z: 7 8.845 1.726 0.616 0.813 1.000 1.000 CB 0.986 Z: 6 7.064 1.642 0.293 0.759 1.000 0.600 CA 1.182 Z: 18 5.906 1.603 0.539 0.340 0.706 0.412 CB 0.979 18 residues pruned to eliminate duplicates Z: 13 14.587 1.705 0.652 0.861 0.917 0.750 CB 1.198 13 residues pruned to eliminate duplicates Z: 13 8.684 1.599 0.176 0.875 1.000 0.833 CA 0.969 13 residues pruned to eliminate duplicates Z: 27 20.586 1.721 0.730 0.657 0.962 0.731 CA 1.219 27 residues pruned to eliminate duplicates Z: 11 10.309 1.697 0.358 0.899 1.000 0.800 CB 1.010 11 residues pruned to eliminate duplicates Z: 15 16.912 1.655 0.838 0.824 1.000 0.857 CB 1.122 15 residues pruned to eliminate duplicates Z: 10 3.096 1.232 0.531 0.237 0.778 0.333 CB 0.954 Z: 12 9.505 1.532 0.780 0.717 1.000 0.818 CA 0.863 12 residues pruned to eliminate duplicates Z: 14 12.952 1.633 0.731 0.841 0.923 0.769 CB 1.027 14 residues pruned to eliminate duplicates Z: 12 18.807 1.715 0.960 0.923 1.000 0.636 CB 1.186 12 residues pruned to eliminate duplicates Z: 7 3.412 1.533 0.664 0.298 0.667 0.333 CB 1.026 Z: 8 3.678 1.367 0.529 0.354 0.857 0.286 CB 0.908 Z: 11 2.489 1.317 0.481 0.172 0.600 0.500 N 1.001 Z: 7 5.561 1.435 0.295 0.757 1.000 0.833 CA 0.972 Z: 10 7.501 1.425 0.758 0.527 0.889 0.222 CB 1.094 10 residues pruned to eliminate duplicates Z: 6 7.743 1.603 0.677 0.848 1.000 1.000 N 0.956 Z: 12 7.154 1.605 0.661 0.506 0.818 0.636 CA 0.983 12 residues pruned to eliminate duplicates Z: 8 3.182 1.294 0.729 0.306 0.714 0.429 CA 0.934 5 residues pruned to eliminate duplicates Z: 14 14.197 1.558 0.720 0.850 0.923 0.615 CB 1.180 14 residues pruned to eliminate duplicates Z: 7 3.379 1.310 0.445 0.404 0.833 0.333 CB 0.968 396 residues left after pruning, divided into chains as follows: A: 20 B: 9 C: 8 D: 50 E: 26 F: 17 G: 10 H: 18 I: 61 J: 39 K: 73 L: 30 M: 20 N: 15 CC for partial structure against native data = 37.06 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.308, Connect. = 0.602 for dens.mod. cycle 1 = 0.294, Contrast = 0.360, Connect. = 0.638 for dens.mod. cycle 2 = 0.294, Contrast = 0.428, Connect. = 0.676 for dens.mod. cycle 3 = 0.293, Contrast = 0.440, Connect. = 0.681 for dens.mod. cycle 4 = 0.291, Contrast = 0.450, Connect. = 0.684 for dens.mod. cycle 5 = 0.289, Contrast = 0.456, Connect. = 0.687 for dens.mod. cycle 6 = 0.289, Contrast = 0.462, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.465, Connect. = 0.691 for dens.mod. cycle 8 = 0.289, Contrast = 0.468, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.470, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2264 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 430 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.167 2.060 0.390 0.861 1.000 0.833 CB 1.494 B: 12 15.124 1.861 0.414 0.912 1.000 0.727 CA 1.227 C: 16 16.589 1.967 0.313 0.865 0.933 0.667 CA 1.302 16 residues pruned to eliminate duplicates D: 13 15.244 1.905 0.418 0.843 1.000 0.667 CA 1.213 11 residues pruned to eliminate duplicates E: 10 16.567 1.942 0.620 0.903 1.000 0.778 CB 1.251 12 residues pruned to eliminate duplicates F: 11 13.325 1.914 0.626 0.824 0.900 0.700 CA 1.137 11 residues pruned to eliminate duplicates G: 8 9.352 1.750 0.771 0.716 0.857 0.857 CB 1.094 H: 9 6.975 1.572 0.436 0.559 0.875 0.500 CB 1.179 I: 8 5.530 1.763 0.251 0.594 0.857 0.571 CB 1.011 8 residues pruned to eliminate duplicates J: 10 11.558 1.921 0.623 0.541 0.889 0.667 CA 1.336 K: 15 16.155 1.823 0.452 0.849 0.929 0.714 CA 1.302 12 residues pruned to eliminate duplicates L: 13 13.037 1.837 0.829 0.437 0.917 0.583 CB 1.304 M: 9 11.628 1.756 0.615 0.791 1.000 0.500 CA 1.123 N: 17 20.195 1.883 0.628 0.855 0.938 0.562 CB 1.296 13 residues pruned to eliminate duplicates O: 16 26.654 1.873 1.011 0.945 1.000 0.867 CA 1.265 P: 10 17.971 1.975 1.077 0.599 1.000 0.778 CB 1.329 10 residues pruned to eliminate duplicates Q: 27 15.837 1.738 0.625 0.786 0.885 0.577 CB 0.966 R: 16 15.697 1.864 0.371 0.835 1.000 0.733 CB 1.188 S: 12 15.830 1.761 0.757 0.921 1.000 0.818 CA 1.086 T: 22 16.158 1.672 0.437 0.892 0.952 0.905 CB 1.107 20 residues pruned to eliminate duplicates U: 18 12.857 1.760 0.652 0.566 0.882 0.588 CB 1.141 9 residues pruned to eliminate duplicates V: 9 9.247 1.653 0.251 0.695 1.000 0.625 N 1.322 8 residues pruned to eliminate duplicates W: 17 18.884 1.841 0.667 0.815 1.000 0.750 CA 1.169 16 residues pruned to eliminate duplicates X: 14 8.873 1.779 0.944 0.454 0.923 0.538 CB 0.808 Y: 27 14.506 1.664 0.559 0.454 0.923 0.577 CB 1.245 Z: 11 10.704 1.765 0.547 0.914 1.000 1.000 CB 0.877 4 residues pruned to eliminate duplicates Z: 34 22.810 1.677 0.584 0.828 0.939 0.697 CB 1.198 28 residues pruned to eliminate duplicates Z: 16 19.616 1.769 0.844 0.866 0.933 0.467 CA 1.217 9 residues pruned to eliminate duplicates Z: 15 17.936 1.819 0.432 0.931 1.000 0.786 CB 1.286 15 residues pruned to eliminate duplicates Z: 20 13.226 1.743 0.186 0.884 0.947 0.842 CA 1.119 20 residues pruned to eliminate duplicates Z: 14 11.144 1.676 0.218 0.836 1.000 0.846 CA 1.133 Z: 13 6.306 1.680 0.552 0.283 0.750 0.417 CB 1.190 13 residues pruned to eliminate duplicates Z: 6 2.900 1.827 -0.363 0.646 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 17 27.465 1.825 0.944 0.937 1.000 0.875 CA 1.347 16 residues pruned to eliminate duplicates Z: 14 20.332 1.811 1.133 0.925 1.000 0.769 CA 1.025 Z: 16 12.333 1.673 0.515 0.556 0.933 0.600 N 1.274 16 residues pruned to eliminate duplicates Z: 11 9.888 1.624 0.600 0.820 0.900 0.600 CA 1.013 11 residues pruned to eliminate duplicates Z: 15 13.774 1.816 0.459 0.857 0.929 0.714 CA 1.103 14 residues pruned to eliminate duplicates Z: 16 17.602 1.869 0.641 0.839 0.867 0.600 CA 1.277 15 residues pruned to eliminate duplicates Z: 14 12.014 1.713 0.392 0.865 0.923 0.846 CA 1.109 13 residues pruned to eliminate duplicates Z: 14 18.370 1.840 0.757 0.886 1.000 0.769 CA 1.137 14 residues pruned to eliminate duplicates Z: 7 7.921 1.701 0.297 0.882 1.000 1.000 CA 1.061 7 residues pruned to eliminate duplicates Z: 12 11.105 1.751 0.415 0.801 0.818 0.545 N 1.269 12 residues pruned to eliminate duplicates Z: 14 11.695 1.676 0.245 0.867 1.000 1.000 CA 1.137 14 residues pruned to eliminate duplicates Z: 8 8.380 1.732 0.465 0.734 1.000 0.857 CB 1.012 8 residues pruned to eliminate duplicates Z: 8 6.609 1.474 0.460 0.655 1.000 0.714 CA 1.005 Z: 38 18.189 1.808 0.398 0.575 0.919 0.568 CB 1.197 55 residues pruned to eliminate duplicates Z: 16 17.852 1.806 0.750 0.840 0.867 0.667 CA 1.256 Z: 13 20.185 1.842 0.878 0.845 0.917 0.750 CA 1.366 14 residues pruned to eliminate duplicates Z: 8 7.238 1.628 0.773 0.746 0.714 0.571 CB 1.065 Z: 7 10.332 1.774 0.244 0.849 1.000 1.000 CB 1.417 Z: 17 17.436 1.715 0.680 0.862 1.000 0.812 CA 1.110 17 residues pruned to eliminate duplicates Z: 28 16.074 1.713 0.682 0.411 0.926 0.407 CB 1.272 27 residues pruned to eliminate duplicates Z: 17 16.134 1.813 0.467 0.917 1.000 0.812 CA 1.070 17 residues pruned to eliminate duplicates Z: 12 9.831 1.716 0.556 0.651 1.000 0.727 CA 0.965 Z: 13 12.604 1.642 0.589 0.908 1.000 0.750 CA 0.991 13 residues pruned to eliminate duplicates Z: 9 12.285 1.797 0.527 0.924 1.000 0.875 CA 1.112 9 residues pruned to eliminate duplicates Z: 17 24.354 1.743 0.999 0.934 1.000 0.625 CB 1.218 17 residues pruned to eliminate duplicates Z: 10 19.546 1.830 1.268 0.902 0.889 0.778 CA 1.259 11 residues pruned to eliminate duplicates Z: 11 12.872 1.827 0.763 0.487 0.900 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 20 16.833 1.801 0.783 0.746 0.789 0.474 CB 1.222 22 residues pruned to eliminate duplicates Z: 14 11.419 1.738 0.402 0.820 0.923 0.692 CB 1.066 13 residues pruned to eliminate duplicates Z: 12 13.989 1.769 0.699 0.919 0.909 0.727 CA 1.088 12 residues pruned to eliminate duplicates Z: 11 14.309 1.890 0.600 0.828 0.900 0.700 CB 1.252 11 residues pruned to eliminate duplicates Z: 16 17.339 1.953 0.443 0.871 1.000 0.800 CA 1.159 17 residues pruned to eliminate duplicates Z: 14 15.562 1.766 0.520 0.842 0.923 0.538 CA 1.298 14 residues pruned to eliminate duplicates Z: 15 11.508 1.760 0.410 0.850 0.929 0.714 CA 0.989 15 residues pruned to eliminate duplicates Z: 16 12.422 1.705 0.198 0.922 1.000 0.800 CB 1.104 16 residues pruned to eliminate duplicates Z: 12 11.881 1.763 0.445 0.877 1.000 0.818 CB 1.021 12 residues pruned to eliminate duplicates Z: 44 22.383 1.774 0.678 0.571 0.884 0.698 CA 1.212 38 residues pruned to eliminate duplicates Z: 12 6.276 1.604 0.320 0.328 0.818 0.455 CB 1.319 10 residues pruned to eliminate duplicates Z: 7 8.469 1.606 0.665 0.469 1.000 0.667 N 1.334 6 1.193 1.431 0.292 0.292 0.600 0.600 CB 0.607 ? Z: 7 11.644 1.742 0.697 0.880 1.000 0.833 CB 1.165 7 residues pruned to eliminate duplicates Z: 18 15.166 1.815 0.632 0.606 0.882 0.412 CA 1.273 18 residues pruned to eliminate duplicates Z: 17 14.011 1.901 0.160 0.799 0.938 0.688 CA 1.304 17 residues pruned to eliminate duplicates Z: 52 26.352 1.788 0.549 0.578 0.961 0.569 CB 1.287 57 residues pruned to eliminate duplicates Z: 16 19.901 1.776 0.829 0.834 0.933 0.600 CA 1.270 16 residues pruned to eliminate duplicates Z: 19 17.751 1.833 0.531 0.936 0.944 0.778 CB 1.099 19 residues pruned to eliminate duplicates Z: 16 28.257 1.980 0.808 0.874 1.000 0.800 CB 1.484 16 residues pruned to eliminate duplicates Z: 14 19.501 1.809 0.807 0.829 0.923 0.538 CA 1.349 14 residues pruned to eliminate duplicates Z: 32 25.721 1.757 0.668 0.863 1.000 0.710 CB 1.157 32 residues pruned to eliminate duplicates Z: 10 20.362 1.817 1.183 0.910 1.000 1.000 CA 1.213 Z: 19 15.732 1.832 0.136 0.937 1.000 0.944 CB 1.240 19 residues pruned to eliminate duplicates Z: 12 8.787 1.731 0.202 0.919 1.000 1.000 CB 0.897 12 residues pruned to eliminate duplicates Z: 22 12.210 1.702 0.243 0.872 0.857 0.762 CB 1.071 22 residues pruned to eliminate duplicates Z: 25 18.128 1.777 0.573 0.637 0.917 0.708 CB 1.270 17 residues pruned to eliminate duplicates Z: 16 18.572 1.824 0.763 0.902 0.933 0.933 CA 1.139 16 residues pruned to eliminate duplicates Z: 13 14.809 1.811 0.735 0.902 1.000 0.833 CA 0.970 13 residues pruned to eliminate duplicates Z: 14 19.904 1.812 0.800 0.861 1.000 0.923 CA 1.244 14 residues pruned to eliminate duplicates Z: 19 15.767 1.764 0.198 0.918 1.000 0.833 CB 1.241 19 residues pruned to eliminate duplicates Z: 7 8.818 1.636 0.940 0.831 0.833 0.333 CA 1.023 7 residues pruned to eliminate duplicates Z: 50 26.742 1.813 0.667 0.551 0.939 0.531 CB 1.281 45 residues pruned to eliminate duplicates Z: 9 6.639 1.588 0.530 0.739 0.625 0.375 CA 1.248 Z: 8 13.659 1.842 0.614 0.900 1.000 0.714 CA 1.240 8 residues pruned to eliminate duplicates Z: 11 9.742 1.832 0.525 0.847 0.900 0.700 CB 0.910 11 residues pruned to eliminate duplicates Z: 8 5.570 1.629 0.317 0.730 1.000 1.000 CB 0.797 8 residues pruned to eliminate duplicates Z: 15 20.224 1.957 0.666 0.857 0.857 0.500 CB 1.425 15 residues pruned to eliminate duplicates Z: 13 13.362 1.838 0.233 0.852 1.000 0.833 CA 1.259 13 residues pruned to eliminate duplicates Z: 10 5.918 1.392 0.608 0.496 0.778 0.444 CB 1.137 8 residues pruned to eliminate duplicates Z: 11 6.164 1.681 0.160 0.387 0.900 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 39 25.355 1.840 0.601 0.668 0.947 0.711 CA 1.262 39 residues pruned to eliminate duplicates Z: 11 7.067 1.735 0.348 0.356 0.900 0.600 CA 1.241 11 residues pruned to eliminate duplicates Z: 12 9.039 1.768 0.502 0.866 1.000 0.818 CB 0.751 12 residues pruned to eliminate duplicates Z: 13 17.820 1.819 0.916 0.925 1.000 0.667 CA 1.036 13 residues pruned to eliminate duplicates Z: 16 18.610 1.785 0.741 0.816 0.933 0.800 CA 1.260 15 residues pruned to eliminate duplicates Z: 11 11.631 1.786 0.180 0.895 1.000 1.000 CA 1.251 11 residues pruned to eliminate duplicates Z: 16 17.748 1.743 0.661 0.860 0.933 0.600 CA 1.247 15 residues pruned to eliminate duplicates Z: 11 16.438 1.868 0.680 0.874 1.000 0.800 CB 1.205 11 residues pruned to eliminate duplicates Z: 11 5.588 1.527 0.539 0.385 0.900 0.500 CB 0.944 Z: 11 16.715 1.651 1.009 0.882 1.000 0.600 CA 1.153 11 residues pruned to eliminate duplicates Z: 7 3.109 1.366 0.244 0.472 1.000 0.500 CB 0.768 Z: 11 10.946 1.787 0.719 0.539 0.800 0.600 CA 1.354 11 residues pruned to eliminate duplicates Z: 6 4.472 1.551 0.550 0.697 0.800 0.600 CA 0.869 5 residues pruned to eliminate duplicates Z: 15 13.423 1.688 0.587 0.787 0.857 0.571 CB 1.214 15 residues pruned to eliminate duplicates Z: 7 11.006 1.822 0.628 0.636 1.000 0.667 CA 1.334 8 residues pruned to eliminate duplicates Z: 14 6.072 1.543 0.464 0.392 0.846 0.385 N 0.987 Z: 18 22.765 1.806 0.667 0.828 1.000 0.412 CA 1.381 18 residues pruned to eliminate duplicates Z: 9 14.144 1.542 1.059 0.819 1.000 0.750 N 1.194 7 residues pruned to eliminate duplicates Z: 8 12.375 1.708 0.529 0.863 1.000 0.714 N 1.313 8 residues pruned to eliminate duplicates Z: 9 12.838 1.793 0.430 0.886 1.000 1.000 CA 1.277 9 residues pruned to eliminate duplicates Z: 10 12.739 1.580 0.779 0.894 1.000 0.667 CA 1.084 8 residues pruned to eliminate duplicates Z: 16 20.417 1.971 0.642 0.809 0.933 0.733 CB 1.333 16 residues pruned to eliminate duplicates Z: 15 8.592 1.566 0.595 0.845 0.857 0.643 CA 0.798 9 residues pruned to eliminate duplicates Z: 8 15.578 1.823 0.766 0.876 1.000 0.429 CB 1.329 8 residues pruned to eliminate duplicates Z: 11 10.499 1.585 0.305 0.878 1.000 0.800 CA 1.164 11 residues pruned to eliminate duplicates Z: 12 15.554 1.693 0.780 0.775 1.000 0.636 CB 1.221 12 residues pruned to eliminate duplicates Z: 16 16.142 1.681 0.492 0.866 1.000 0.667 CA 1.217 16 residues pruned to eliminate duplicates Z: 10 9.197 1.732 0.444 0.623 0.889 0.778 CB 1.228 7 residues pruned to eliminate duplicates Z: 11 11.189 1.689 0.589 0.827 0.800 0.600 CA 1.242 15 residues pruned to eliminate duplicates Z: 16 17.958 1.819 0.639 0.827 1.000 0.467 CB 1.172 8 residues pruned to eliminate duplicates Z: 8 9.066 1.806 0.064 0.902 1.000 1.000 CA 1.273 8 residues pruned to eliminate duplicates 6 1.394 1.202 0.167 0.425 0.800 0.400 N 0.600 ? Z: 13 14.419 1.711 0.768 0.925 1.000 1.000 CA 0.966 13 residues pruned to eliminate duplicates Z: 25 16.282 1.696 0.686 0.418 0.958 0.542 CA 1.321 25 residues pruned to eliminate duplicates Z: 7 8.584 1.516 0.712 0.849 1.000 0.833 CB 1.001 Z: 13 13.865 1.762 0.267 0.840 1.000 0.917 CA 1.338 13 residues pruned to eliminate duplicates Z: 11 7.412 1.791 0.169 0.850 1.000 0.900 CA 0.830 11 residues pruned to eliminate duplicates Z: 6 7.603 1.628 0.523 0.739 1.000 0.800 CB 1.107 Z: 8 12.198 1.666 0.533 0.852 1.000 0.571 N 1.335 8 residues pruned to eliminate duplicates Z: 9 10.496 1.634 0.400 0.860 1.000 0.875 CA 1.193 10 residues pruned to eliminate duplicates Z: 9 2.311 1.223 0.572 0.366 0.750 0.375 CB 0.654 Z: 6 4.366 1.797 0.060 0.434 1.000 0.600 CB 1.098 Z: 14 14.866 1.831 0.623 0.809 0.923 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 25 12.698 1.772 0.412 0.438 0.917 0.667 CB 1.205 22 residues pruned to eliminate duplicates Z: 6 5.684 1.558 0.551 0.482 0.800 0.600 CB 1.339 6 residues pruned to eliminate duplicates Z: 14 14.261 1.827 0.410 0.912 1.000 1.000 CA 1.087 14 residues pruned to eliminate duplicates Z: 23 15.295 1.583 0.558 0.918 0.955 0.818 CB 0.977 23 residues pruned to eliminate duplicates Z: 7 4.803 1.696 0.325 0.544 0.833 0.500 CB 1.004 6 residues pruned to eliminate duplicates Z: 11 13.112 1.880 0.506 0.817 0.900 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 8 10.066 1.754 0.713 0.776 0.857 0.714 CB 1.158 8 residues pruned to eliminate duplicates Z: 30 22.289 1.806 0.679 0.836 0.897 0.586 CB 1.140 30 residues pruned to eliminate duplicates Z: 16 15.224 1.744 0.766 0.789 0.800 0.467 CA 1.238 10 residues pruned to eliminate duplicates Z: 14 14.021 1.729 0.825 0.767 0.769 0.615 CB 1.265 14 residues pruned to eliminate duplicates Z: 20 12.714 1.725 0.135 0.884 0.947 0.947 CA 1.136 20 residues pruned to eliminate duplicates Z: 14 18.412 1.787 0.909 0.830 0.923 0.769 CA 1.219 14 residues pruned to eliminate duplicates Z: 16 11.223 1.717 0.600 0.795 0.800 0.600 CA 1.018 16 residues pruned to eliminate duplicates Z: 7 7.401 1.809 0.219 0.876 1.000 1.000 CA 0.996 6 residues pruned to eliminate duplicates Z: 11 10.224 1.757 0.263 0.912 1.000 1.000 CA 1.031 11 residues pruned to eliminate duplicates Z: 17 12.173 1.727 0.362 0.810 1.000 0.625 CA 0.987 17 residues pruned to eliminate duplicates Z: 14 11.350 1.775 0.699 0.885 0.923 0.538 CB 0.816 14 residues pruned to eliminate duplicates Z: 15 12.119 1.727 0.378 0.825 0.857 0.786 CA 1.198 15 residues pruned to eliminate duplicates Z: 6 3.112 1.220 0.216 0.511 1.000 0.400 CB 0.928 Z: 9 5.762 1.741 0.263 0.592 0.875 0.625 CB 0.969 9 residues pruned to eliminate duplicates Z: 14 16.515 1.747 1.046 0.932 1.000 0.769 CA 0.895 14 residues pruned to eliminate duplicates Z: 11 18.396 1.878 0.875 0.822 0.900 0.500 CA 1.389 11 residues pruned to eliminate duplicates Z: 17 12.266 1.703 0.759 0.685 0.812 0.500 CB 1.064 17 residues pruned to eliminate duplicates Z: 15 18.070 1.818 0.706 0.840 1.000 0.643 CA 1.163 15 residues pruned to eliminate duplicates Z: 8 10.968 1.732 0.662 0.630 0.857 0.571 CA 1.487 Z: 12 12.537 1.800 0.511 0.888 1.000 0.727 CA 1.001 12 residues pruned to eliminate duplicates Z: 11 15.225 1.815 1.109 0.849 1.000 0.600 CA 0.933 11 residues pruned to eliminate duplicates Z: 8 5.297 1.626 0.414 0.592 0.857 0.429 CB 0.930 8 residues pruned to eliminate duplicates Z: 14 16.635 1.810 0.760 0.765 0.923 0.615 CA 1.240 14 residues pruned to eliminate duplicates Z: 9 13.769 1.851 0.714 0.667 1.000 0.750 CA 1.314 9 residues pruned to eliminate duplicates Z: 10 4.619 1.668 0.873 0.435 0.556 0.444 CB 0.948 9 residues pruned to eliminate duplicates Z: 11 8.285 1.735 0.413 0.738 0.800 0.800 CA 1.079 11 residues pruned to eliminate duplicates Z: 6 5.149 1.661 0.394 0.629 0.800 0.800 CB 1.101 Z: 7 4.025 1.237 0.362 0.610 1.000 0.500 CA 0.879 Z: 6 3.137 1.422 0.160 0.466 0.800 0.400 CB 1.102 6 residues pruned to eliminate duplicates Z: 14 12.668 1.751 0.657 0.845 0.923 0.769 CA 0.975 14 residues pruned to eliminate duplicates Z: 11 4.737 1.356 0.232 0.781 0.900 0.800 CA 0.778 11 residues pruned to eliminate duplicates Z: 8 4.964 1.805 -0.348 0.703 1.000 1.000 CB 1.326 8 residues pruned to eliminate duplicates Z: 19 18.294 1.778 0.614 0.889 0.944 0.889 CB 1.145 20 residues pruned to eliminate duplicates Z: 9 2.999 1.489 0.393 0.346 0.750 0.500 CB 0.806 6 1.746 1.417 0.382 0.310 0.800 0.600 CB 0.615 ? Z: 8 3.686 1.482 0.234 0.805 0.857 0.857 CB 0.681 8 residues pruned to eliminate duplicates Z: 18 17.591 1.745 0.764 0.782 0.941 0.588 CA 1.149 17 residues pruned to eliminate duplicates Z: 11 4.770 1.599 0.472 0.309 0.900 0.400 CB 0.881 Z: 6 2.888 1.508 0.336 0.283 0.800 0.400 CB 1.023 Z: 17 6.692 1.564 0.393 0.462 0.812 0.625 CA 0.983 17 residues pruned to eliminate duplicates Z: 6 3.619 1.486 0.403 0.566 0.800 0.600 CB 0.910 6 residues pruned to eliminate duplicates Z: 6 3.861 1.357 1.048 0.286 0.800 0.400 CB 0.989 10 residues pruned to eliminate duplicates Z: 15 14.462 1.692 0.366 0.839 1.000 0.929 CA 1.250 15 residues pruned to eliminate duplicates Z: 12 11.588 1.764 0.548 0.909 1.000 0.909 CA 0.908 12 residues pruned to eliminate duplicates Z: 8 5.068 1.709 -0.026 0.613 0.857 0.857 CA 1.206 8 residues pruned to eliminate duplicates Z: 16 16.152 1.731 0.605 0.804 0.933 0.600 CA 1.233 16 residues pruned to eliminate duplicates Z: 15 16.713 1.896 0.927 0.806 0.929 0.286 CB 1.008 15 residues pruned to eliminate duplicates Z: 10 9.321 1.740 0.074 0.880 1.000 1.000 CA 1.204 10 residues pruned to eliminate duplicates Z: 12 6.742 1.669 0.441 0.788 0.909 0.636 CA 0.722 12 residues pruned to eliminate duplicates Z: 7 5.983 1.722 0.103 0.651 0.833 0.500 N 1.340 7 residues pruned to eliminate duplicates Z: 54 22.656 1.783 0.535 0.562 0.868 0.434 CB 1.233 75 residues pruned to eliminate duplicates Z: 14 5.857 1.510 0.429 0.451 0.769 0.615 CB 1.029 15 residues pruned to eliminate duplicates Z: 7 4.132 1.790 -0.006 0.395 1.000 0.667 CB 1.059 Z: 16 16.745 1.847 0.635 0.837 0.867 0.667 CA 1.235 16 residues pruned to eliminate duplicates Z: 13 11.077 1.733 0.513 0.888 0.917 0.500 CB 0.958 13 residues pruned to eliminate duplicates Z: 14 13.655 1.805 0.686 0.887 1.000 0.769 CA 0.897 14 residues pruned to eliminate duplicates Z: 6 5.108 1.532 0.328 0.724 1.000 0.800 CA 0.917 6 residues pruned to eliminate duplicates Z: 10 18.365 1.952 0.972 0.852 0.889 0.778 CB 1.323 10 residues pruned to eliminate duplicates Z: 7 4.052 1.574 0.198 0.551 0.667 0.333 CA 1.252 7 residues pruned to eliminate duplicates Z: 12 21.905 1.901 0.848 0.908 1.000 0.636 CA 1.335 17 residues pruned to eliminate duplicates Z: 32 17.445 1.664 0.717 0.636 0.903 0.548 CB 1.069 40 residues pruned to eliminate duplicates Z: 15 14.593 1.730 0.485 0.807 0.929 0.643 CA 1.251 15 residues pruned to eliminate duplicates Z: 18 20.141 1.930 0.698 0.817 0.941 0.529 CB 1.203 18 residues pruned to eliminate duplicates Z: 12 5.660 1.628 0.452 0.468 0.818 0.727 CB 0.911 Z: 8 3.271 1.426 0.200 0.609 0.571 0.286 CA 1.139 8 residues pruned to eliminate duplicates Z: 8 7.232 1.637 0.589 0.714 1.000 0.714 CB 0.866 8 residues pruned to eliminate duplicates Z: 8 2.551 1.533 0.145 0.704 1.000 0.857 CB 0.456 Z: 7 2.899 1.310 0.213 0.807 1.000 0.667 C 0.570 Z: 9 9.333 1.796 0.622 0.614 0.875 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 36 24.598 1.861 0.645 0.658 0.943 0.600 CA 1.244 36 residues pruned to eliminate duplicates Z: 16 15.689 1.743 0.815 0.853 0.933 0.800 CA 1.014 16 residues pruned to eliminate duplicates Z: 13 10.730 1.670 0.791 0.892 0.917 0.667 CB 0.811 13 residues pruned to eliminate duplicates Z: 8 3.327 1.562 0.328 0.609 1.000 0.857 CB 0.547 Z: 15 19.497 1.810 0.786 0.826 1.000 0.786 CA 1.216 15 residues pruned to eliminate duplicates Z: 6 3.857 1.489 0.510 0.474 0.800 0.800 N 0.984 Z: 9 5.687 1.477 0.232 0.620 0.875 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 17 7.854 1.673 0.300 0.504 0.812 0.562 CB 1.107 17 residues pruned to eliminate duplicates Z: 36 18.236 1.729 0.467 0.563 0.943 0.371 CB 1.212 8 residues pruned to eliminate duplicates Z: 13 8.993 1.735 0.018 0.931 1.000 1.000 CB 1.027 12 residues pruned to eliminate duplicates Z: 18 20.568 1.734 0.816 0.919 1.000 0.824 CA 1.117 18 residues pruned to eliminate duplicates Z: 16 10.633 1.617 0.522 0.707 0.933 0.600 CA 0.991 16 residues pruned to eliminate duplicates Z: 18 20.673 1.762 0.678 0.924 1.000 1.000 CA 1.191 18 residues pruned to eliminate duplicates Z: 12 9.915 1.720 0.413 0.888 0.909 0.818 CA 0.975 12 residues pruned to eliminate duplicates Z: 11 13.729 1.826 0.642 0.825 1.000 0.600 CA 1.094 11 residues pruned to eliminate duplicates Z: 10 3.142 1.358 0.526 0.338 0.778 0.333 CA 0.775 Z: 23 14.691 1.701 0.639 0.445 0.955 0.591 CB 1.245 23 residues pruned to eliminate duplicates Z: 23 20.812 1.816 0.784 0.669 1.000 0.636 CB 1.171 23 residues pruned to eliminate duplicates Z: 10 3.610 1.440 0.024 0.283 0.889 0.333 CA 1.172 Z: 20 15.224 1.749 0.439 0.731 0.895 0.789 CB 1.260 20 residues pruned to eliminate duplicates Z: 9 9.414 1.565 0.601 0.590 1.000 0.750 CB 1.219 7 residues pruned to eliminate duplicates Z: 11 8.917 1.636 0.583 0.429 1.000 0.600 CB 1.171 Z: 6 3.710 1.318 0.224 0.518 1.000 0.600 CA 1.010 Z: 6 3.197 1.154 0.416 0.743 1.000 0.600 CB 0.704 Z: 11 15.316 1.773 0.763 0.784 1.000 0.700 CA 1.207 11 residues pruned to eliminate duplicates Z: 11 11.647 1.521 0.697 0.754 1.000 0.700 CB 1.138 11 residues pruned to eliminate duplicates Z: 16 18.972 1.703 0.946 0.858 1.000 0.533 CB 1.088 22 residues pruned to eliminate duplicates Z: 33 21.245 1.736 0.681 0.590 0.969 0.500 CB 1.219 33 residues pruned to eliminate duplicates Z: 12 10.168 1.670 0.841 0.442 0.818 0.545 N 1.294 12 residues pruned to eliminate duplicates Z: 15 22.858 1.760 1.169 0.910 1.000 0.643 CB 1.135 15 residues pruned to eliminate duplicates Z: 13 15.987 1.665 0.634 0.883 1.000 0.833 CA 1.227 13 residues pruned to eliminate duplicates Z: 8 3.622 1.492 0.449 0.261 0.714 0.286 O 1.165 Z: 7 7.858 1.652 0.322 0.840 1.000 0.833 CA 1.096 7 residues pruned to eliminate duplicates Z: 16 10.745 1.696 0.453 0.546 0.933 0.600 CB 1.154 16 residues pruned to eliminate duplicates Z: 9 6.769 1.666 0.744 0.706 0.750 0.250 CB 0.910 9 residues pruned to eliminate duplicates Z: 8 8.117 1.571 0.555 0.633 0.857 0.714 CA 1.293 11 residues pruned to eliminate duplicates Z: 37 26.010 1.856 0.790 0.669 0.917 0.556 CB 1.218 37 residues pruned to eliminate duplicates Z: 10 6.678 1.878 0.372 0.360 0.778 0.444 CB 1.292 10 residues pruned to eliminate duplicates 6 1.849 1.416 -0.216 0.473 1.000 0.800 CB 0.766 ? Z: 10 12.180 1.587 0.671 0.714 1.000 0.889 CA 1.260 10 residues pruned to eliminate duplicates Z: 11 11.244 1.735 0.255 0.811 1.000 0.900 CB 1.245 11 residues pruned to eliminate duplicates Z: 16 25.143 1.754 1.062 0.909 1.000 0.533 CA 1.274 16 residues pruned to eliminate duplicates Z: 13 9.518 1.647 0.229 0.813 0.917 0.750 CA 1.128 13 residues pruned to eliminate duplicates Z: 20 14.868 1.712 0.546 0.888 0.895 0.579 CB 1.038 20 residues pruned to eliminate duplicates Z: 17 17.491 1.816 0.648 0.895 1.000 0.750 CA 1.047 17 residues pruned to eliminate duplicates Z: 19 13.289 1.632 0.483 0.667 0.944 0.778 CA 1.175 19 residues pruned to eliminate duplicates Z: 11 7.256 1.754 0.465 0.796 0.800 0.500 CB 0.861 12 residues pruned to eliminate duplicates Z: 17 6.640 1.570 0.472 0.275 0.938 0.625 CA 0.988 23 residues pruned to eliminate duplicates Z: 12 14.249 1.714 0.653 0.898 1.000 0.909 CA 1.084 12 residues pruned to eliminate duplicates Z: 9 6.139 1.721 0.336 0.510 0.750 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 12.613 1.757 0.810 0.418 1.000 0.400 CB 1.366 11 residues pruned to eliminate duplicates Z: 6 2.752 1.530 0.686 0.804 0.800 0.600 CB 0.457 Z: 15 15.681 1.618 0.542 0.887 1.000 0.643 CB 1.211 15 residues pruned to eliminate duplicates Z: 9 2.691 1.419 0.751 0.239 0.625 0.500 CB 0.829 Z: 12 14.146 1.790 0.434 0.857 1.000 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 8 4.278 1.472 0.529 0.373 0.714 0.571 CB 1.152 Z: 6 4.166 1.463 0.430 0.444 0.800 0.600 CB 1.179 Using tripeptides from previous cycle as seeds Z: 19 17.240 1.816 0.359 0.925 1.000 0.944 CA 1.155 19 residues pruned to eliminate duplicates Z: 15 11.100 1.823 0.091 0.812 0.857 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 19 16.040 1.798 0.307 0.812 0.944 0.833 CA 1.298 19 residues pruned to eliminate duplicates Z: 14 13.489 1.923 0.235 0.777 0.923 0.846 CB 1.336 14 residues pruned to eliminate duplicates Z: 14 16.782 1.901 0.511 0.915 0.846 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 9 13.571 1.998 0.423 0.771 1.000 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 15 13.410 1.878 0.359 0.727 0.929 0.571 CB 1.232 15 residues pruned to eliminate duplicates Z: 17 16.803 1.860 0.597 0.868 0.875 0.750 CA 1.182 17 residues pruned to eliminate duplicates Z: 16 13.305 1.833 0.446 0.756 0.867 0.667 CB 1.190 16 residues pruned to eliminate duplicates Z: 16 10.752 1.790 0.621 0.749 0.867 0.400 CB 0.884 16 residues pruned to eliminate duplicates Z: 20 20.178 1.785 0.705 0.936 1.000 0.789 CB 1.059 20 residues pruned to eliminate duplicates Z: 18 21.630 1.853 0.737 0.920 1.000 0.765 CB 1.148 18 residues pruned to eliminate duplicates Z: 22 17.628 1.671 0.700 0.859 0.952 0.667 CB 1.047 22 residues pruned to eliminate duplicates Z: 20 20.841 1.813 0.684 0.935 0.947 0.737 CB 1.152 20 residues pruned to eliminate duplicates Z: 21 15.730 1.733 0.501 0.843 0.950 0.700 CB 1.059 21 residues pruned to eliminate duplicates Z: 19 18.849 1.845 0.532 0.920 0.944 0.722 CB 1.172 19 residues pruned to eliminate duplicates Z: 18 17.203 1.825 0.368 0.937 1.000 0.882 CA 1.163 18 residues pruned to eliminate duplicates Z: 17 15.680 1.842 0.485 0.889 1.000 0.750 CB 1.031 17 residues pruned to eliminate duplicates Z: 9 6.137 1.711 0.369 0.501 1.000 0.625 CB 0.925 8 residues pruned to eliminate duplicates Z: 6 2.545 1.375 0.375 0.295 0.800 0.600 CA 0.946 7 residues pruned to eliminate duplicates Z: 9 11.246 1.667 0.643 0.791 1.000 0.500 CA 1.125 9 residues pruned to eliminate duplicates Z: 19 8.414 1.470 0.709 0.463 0.833 0.444 CB 0.984 19 residues pruned to eliminate duplicates Z: 19 10.340 1.472 0.723 0.479 0.944 0.611 CB 1.039 10 residues pruned to eliminate duplicates Z: 9 12.677 1.531 1.129 0.820 0.875 0.875 CA 1.190 9 residues pruned to eliminate duplicates Z: 12 8.343 1.568 0.750 0.558 0.909 0.818 CA 0.953 12 residues pruned to eliminate duplicates Z: 16 9.667 1.445 0.795 0.472 1.000 0.600 CA 0.991 13 residues pruned to eliminate duplicates Z: 12 5.444 1.472 0.206 0.810 0.818 0.636 CB 0.863 7 residues pruned to eliminate duplicates Z: 10 6.450 1.459 0.192 0.879 1.000 0.889 CB 0.896 10 residues pruned to eliminate duplicates Z: 6 8.551 1.736 0.364 0.858 1.000 0.400 CB 1.190 10 residues pruned to eliminate duplicates Z: 10 6.014 1.447 0.199 0.800 1.000 0.556 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 8.573 1.669 0.310 0.841 0.857 0.429 CB 1.290 8 residues pruned to eliminate duplicates Z: 16 10.805 1.646 0.650 0.736 0.933 0.400 CB 0.891 18 residues pruned to eliminate duplicates Z: 8 8.517 1.577 1.019 0.854 1.000 0.286 CB 0.747 8 residues pruned to eliminate duplicates Z: 18 11.137 1.740 0.508 0.513 0.882 0.765 CA 1.152 18 residues pruned to eliminate duplicates Z: 9 5.461 1.620 0.280 0.361 1.000 0.375 CA 1.081 9 residues pruned to eliminate duplicates Z: 13 8.182 1.728 0.899 0.318 0.833 0.500 CB 1.056 13 residues pruned to eliminate duplicates Z: 23 9.647 1.661 0.476 0.430 0.864 0.500 CB 1.044 23 residues pruned to eliminate duplicates Z: 17 8.277 1.737 0.544 0.398 0.875 0.562 CA 0.982 17 residues pruned to eliminate duplicates Z: 34 17.386 1.712 0.556 0.619 0.909 0.485 CA 1.117 34 residues pruned to eliminate duplicates Z: 19 10.483 1.717 0.450 0.484 0.889 0.667 CA 1.135 19 residues pruned to eliminate duplicates Z: 17 10.646 1.744 0.333 0.521 0.938 0.875 CA 1.196 17 residues pruned to eliminate duplicates Z: 16 11.329 1.756 0.636 0.483 0.867 0.667 CA 1.196 16 residues pruned to eliminate duplicates Z: 41 24.858 1.759 0.754 0.561 0.950 0.475 CA 1.264 41 residues pruned to eliminate duplicates Z: 21 11.717 1.698 0.612 0.495 0.900 0.650 CB 1.069 21 residues pruned to eliminate duplicates Z: 17 11.743 1.690 0.650 0.507 0.938 0.750 CA 1.116 17 residues pruned to eliminate duplicates Z: 17 11.304 1.664 0.759 0.503 0.875 0.812 CA 1.100 17 residues pruned to eliminate duplicates Z: 41 25.071 1.814 0.743 0.586 0.925 0.650 CA 1.248 41 residues pruned to eliminate duplicates Z: 21 14.811 1.743 0.659 0.683 0.850 0.650 CA 1.139 21 residues pruned to eliminate duplicates Z: 43 27.224 1.815 0.849 0.555 0.929 0.595 CA 1.278 46 residues pruned to eliminate duplicates Z: 19 16.203 1.803 0.720 0.712 0.944 0.778 CA 1.076 19 residues pruned to eliminate duplicates Z: 40 21.812 1.834 0.584 0.542 0.949 0.692 CA 1.216 40 residues pruned to eliminate duplicates Z: 33 20.348 1.808 0.640 0.569 0.969 0.719 CA 1.171 33 residues pruned to eliminate duplicates Z: 33 23.038 1.780 0.845 0.588 0.969 0.531 CA 1.177 33 residues pruned to eliminate duplicates Z: 30 22.023 1.841 0.747 0.602 1.000 0.724 CA 1.154 30 residues pruned to eliminate duplicates Z: 33 20.026 1.766 0.810 0.526 0.938 0.656 CB 1.151 33 residues pruned to eliminate duplicates Z: 29 21.800 1.820 0.849 0.582 0.929 0.571 CA 1.218 29 residues pruned to eliminate duplicates Z: 43 25.515 1.762 0.833 0.608 0.976 0.714 CA 1.127 43 residues pruned to eliminate duplicates Z: 30 14.690 1.790 0.551 0.607 0.897 0.690 CA 0.990 30 residues pruned to eliminate duplicates Z: 40 22.927 1.806 0.620 0.602 0.949 0.667 CA 1.200 40 residues pruned to eliminate duplicates Z: 40 23.341 1.805 0.779 0.557 0.949 0.590 CA 1.161 40 residues pruned to eliminate duplicates Z: 33 16.171 1.748 0.520 0.510 0.938 0.562 CA 1.136 33 residues pruned to eliminate duplicates Z: 28 21.668 1.853 0.688 0.622 0.963 0.556 CA 1.233 28 residues pruned to eliminate duplicates Z: 35 20.324 1.766 0.762 0.542 0.941 0.647 CA 1.143 35 residues pruned to eliminate duplicates Z: 36 21.205 1.758 0.747 0.538 0.971 0.686 CA 1.157 36 residues pruned to eliminate duplicates Z: 40 24.548 1.833 0.805 0.564 0.923 0.641 CA 1.209 40 residues pruned to eliminate duplicates Z: 24 23.441 1.867 0.934 0.690 0.957 0.783 CA 1.189 24 residues pruned to eliminate duplicates Z: 6 3.702 1.676 0.814 0.143 0.800 0.200 CB 1.058 6 residues pruned to eliminate duplicates Z: 12 14.923 1.898 0.833 0.470 0.909 0.545 CB 1.467 11 residues pruned to eliminate duplicates Z: 6 4.557 1.295 0.694 0.458 1.000 0.600 CA 0.969 6 residues pruned to eliminate duplicates Z: 11 11.940 1.809 1.008 0.481 0.800 0.600 CA 1.325 11 residues pruned to eliminate duplicates Z: 18 16.256 1.832 0.770 0.509 0.941 0.647 CB 1.281 18 residues pruned to eliminate duplicates Z: 9 14.995 1.935 0.898 0.577 0.875 0.625 CA 1.532 9 residues pruned to eliminate duplicates Z: 14 9.889 1.708 0.490 0.367 0.923 0.462 CB 1.347 14 residues pruned to eliminate duplicates Z: 8 5.571 1.520 0.576 0.562 0.857 0.571 CB 0.966 7 residues pruned to eliminate duplicates Z: 7 5.325 1.659 0.471 0.492 0.833 0.833 CB 1.077 7 residues pruned to eliminate duplicates Z: 25 14.402 1.724 0.544 0.404 0.958 0.625 CB 1.275 25 residues pruned to eliminate duplicates Z: 17 11.252 1.601 0.687 0.347 0.938 0.375 CB 1.311 17 residues pruned to eliminate duplicates Z: 25 12.967 1.674 0.539 0.389 1.000 0.583 CB 1.156 25 residues pruned to eliminate duplicates Z: 25 13.402 1.729 0.536 0.408 0.875 0.542 CB 1.296 25 residues pruned to eliminate duplicates Z: 26 15.137 1.686 0.615 0.432 0.920 0.480 CB 1.297 26 residues pruned to eliminate duplicates Z: 22 11.624 1.731 0.428 0.392 0.905 0.667 CB 1.272 22 residues pruned to eliminate duplicates Z: 18 10.269 1.717 0.440 0.371 0.882 0.529 CB 1.311 18 residues pruned to eliminate duplicates Z: 24 13.878 1.697 0.547 0.428 1.000 0.435 CB 1.188 24 residues pruned to eliminate duplicates Z: 25 15.557 1.782 0.561 0.451 0.875 0.667 CB 1.371 25 residues pruned to eliminate duplicates Z: 27 14.469 1.729 0.679 0.361 0.923 0.462 CB 1.230 27 residues pruned to eliminate duplicates Z: 24 12.428 1.733 0.448 0.463 0.870 0.522 CB 1.234 24 residues pruned to eliminate duplicates Z: 25 12.885 1.682 0.518 0.357 0.917 0.375 CB 1.311 25 residues pruned to eliminate duplicates Z: 18 11.166 1.733 0.670 0.325 0.882 0.412 CB 1.286 18 residues pruned to eliminate duplicates Z: 29 12.847 1.627 0.483 0.396 0.929 0.607 CB 1.209 29 residues pruned to eliminate duplicates Z: 25 15.141 1.756 0.512 0.441 0.917 0.583 CB 1.348 25 residues pruned to eliminate duplicates Z: 23 16.106 1.766 0.573 0.429 1.000 0.545 CB 1.331 23 residues pruned to eliminate duplicates Z: 28 13.065 1.667 0.531 0.366 0.926 0.481 CB 1.229 28 residues pruned to eliminate duplicates Z: 23 13.191 1.734 0.462 0.437 0.955 0.682 CB 1.240 23 residues pruned to eliminate duplicates Z: 26 11.915 1.676 0.369 0.402 0.880 0.600 CB 1.308 26 residues pruned to eliminate duplicates Z: 23 12.034 1.738 0.446 0.433 0.909 0.636 CB 1.205 23 residues pruned to eliminate duplicates Z: 8 8.762 1.872 0.420 0.453 1.000 0.571 CA 1.308 8 residues pruned to eliminate duplicates Z: 14 10.172 1.764 0.735 0.688 0.923 0.538 CA 0.841 14 residues pruned to eliminate duplicates Z: 8 9.049 1.830 0.382 0.607 1.000 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 18 18.798 1.804 0.741 0.865 0.941 0.706 CA 1.130 18 residues pruned to eliminate duplicates Z: 18 26.012 1.784 1.041 0.881 1.000 0.824 CB 1.254 18 residues pruned to eliminate duplicates Z: 16 22.318 1.805 1.165 0.885 0.933 0.467 CA 1.141 16 residues pruned to eliminate duplicates Z: 15 23.368 1.876 0.966 0.935 0.929 0.571 CA 1.271 15 residues pruned to eliminate duplicates Z: 12 14.446 1.848 0.864 0.753 0.909 0.455 CA 1.110 12 residues pruned to eliminate duplicates Z: 19 20.192 1.741 0.779 0.802 0.944 0.667 CB 1.249 19 residues pruned to eliminate duplicates Z: 15 24.558 1.882 1.021 0.864 1.000 0.643 CA 1.266 15 residues pruned to eliminate duplicates Z: 17 23.837 1.791 0.982 0.877 1.000 0.688 CA 1.220 17 residues pruned to eliminate duplicates Z: 16 24.410 1.866 0.896 0.937 0.933 0.867 CA 1.328 16 residues pruned to eliminate duplicates Z: 16 25.781 1.860 0.990 0.952 1.000 0.667 CA 1.239 16 residues pruned to eliminate duplicates Z: 17 25.885 1.824 0.910 0.934 1.000 0.812 CA 1.295 17 residues pruned to eliminate duplicates Z: 18 23.609 1.808 1.044 0.866 0.941 0.647 CB 1.205 18 residues pruned to eliminate duplicates Z: 9 12.019 1.750 0.774 0.691 1.000 0.625 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 5.142 1.656 0.339 0.527 0.714 0.286 N 1.196 7 residues pruned to eliminate duplicates Z: 7 9.013 1.725 0.329 0.761 1.000 0.667 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 8.776 1.652 0.507 0.644 0.875 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 8.284 1.773 0.396 0.797 0.833 0.500 CA 1.264 9 residues pruned to eliminate duplicates Z: 9 6.506 1.542 0.452 0.674 1.000 0.625 CB 0.876 7 residues pruned to eliminate duplicates Z: 17 17.766 1.807 0.645 0.722 1.000 0.750 CA 1.223 18 residues pruned to eliminate duplicates Z: 19 12.871 1.674 0.503 0.780 1.000 0.722 CA 0.942 19 residues pruned to eliminate duplicates Z: 20 17.025 1.742 0.855 0.636 0.895 0.526 CA 1.189 20 residues pruned to eliminate duplicates Z: 19 14.823 1.743 0.711 0.648 0.944 0.556 CA 1.081 19 residues pruned to eliminate duplicates Z: 21 12.052 1.675 0.758 0.517 0.800 0.550 CA 1.125 21 residues pruned to eliminate duplicates Z: 25 16.639 1.677 0.606 0.573 0.958 0.458 CB 1.227 18 residues pruned to eliminate duplicates Z: 12 14.409 1.757 0.731 0.880 1.000 0.727 CA 1.035 12 residues pruned to eliminate duplicates Z: 19 16.375 1.793 0.862 0.559 0.889 0.500 CA 1.228 19 residues pruned to eliminate duplicates Z: 6 8.323 1.658 1.133 0.758 0.800 0.800 CA 1.045 6 residues pruned to eliminate duplicates Z: 19 14.246 1.788 0.636 0.631 0.889 0.722 CA 1.141 19 residues pruned to eliminate duplicates Z: 21 16.300 1.738 0.800 0.589 0.900 0.350 CB 1.190 21 residues pruned to eliminate duplicates Z: 11 7.315 1.912 0.394 0.412 0.900 0.600 CB 1.057 11 residues pruned to eliminate duplicates Z: 28 15.486 1.844 0.474 0.558 0.852 0.593 CB 1.216 28 residues pruned to eliminate duplicates Z: 38 15.659 1.704 0.478 0.458 0.865 0.432 CB 1.234 29 residues pruned to eliminate duplicates Z: 8 6.430 1.682 0.326 0.490 1.000 0.429 CA 1.101 8 residues pruned to eliminate duplicates Z: 20 9.563 1.767 0.482 0.481 0.789 0.211 CB 1.082 20 residues pruned to eliminate duplicates Z: 95 37.701 1.874 0.650 0.617 0.926 0.628 CB 1.217 95 residues pruned to eliminate duplicates Z: 52 24.668 1.787 0.637 0.564 0.922 0.549 CB 1.205 52 residues pruned to eliminate duplicates Z: 23 14.970 1.806 0.513 0.640 0.864 0.636 CB 1.186 23 residues pruned to eliminate duplicates Z: 28 16.733 1.792 0.421 0.604 0.963 0.593 CB 1.190 37 residues pruned to eliminate duplicates Z: 18 12.189 1.728 0.411 0.774 0.941 0.647 CA 1.011 18 residues pruned to eliminate duplicates Z: 26 19.852 1.855 0.555 0.622 0.960 0.480 CB 1.278 26 residues pruned to eliminate duplicates Z: 13 12.424 1.905 0.378 0.798 0.917 0.833 CB 1.148 13 residues pruned to eliminate duplicates Z: 52 25.402 1.794 0.607 0.588 0.941 0.510 CB 1.205 52 residues pruned to eliminate duplicates Z: 28 17.676 1.829 0.617 0.555 0.926 0.519 CB 1.176 28 residues pruned to eliminate duplicates Z: 52 24.102 1.820 0.595 0.598 0.902 0.608 CB 1.174 52 residues pruned to eliminate duplicates Z: 44 22.196 1.853 0.614 0.563 0.884 0.488 CB 1.205 63 residues pruned to eliminate duplicates Z: 15 15.484 1.870 0.718 0.828 0.929 0.500 CB 1.044 15 residues pruned to eliminate duplicates Z: 28 18.332 1.859 0.471 0.600 0.926 0.593 CB 1.268 28 residues pruned to eliminate duplicates Z: 27 18.681 1.861 0.474 0.609 0.923 0.538 CB 1.304 27 residues pruned to eliminate duplicates Z: 56 25.136 1.820 0.482 0.574 0.927 0.527 CB 1.262 56 residues pruned to eliminate duplicates Z: 26 17.670 1.823 0.422 0.593 1.000 0.560 CB 1.248 26 residues pruned to eliminate duplicates Z: 27 16.385 1.860 0.476 0.585 0.846 0.538 CB 1.275 27 residues pruned to eliminate duplicates Z: 27 13.092 1.828 0.209 0.551 0.885 0.538 CB 1.250 27 residues pruned to eliminate duplicates Z: 48 26.574 1.794 0.794 0.559 0.894 0.553 CB 1.272 58 residues pruned to eliminate duplicates Z: 6 2.008 1.101 0.697 0.289 0.800 0.800 CB 0.761 6 residues pruned to eliminate duplicates Z: 73 31.466 1.812 0.676 0.588 0.917 0.542 CB 1.225 73 residues pruned to eliminate duplicates Z: 61 31.739 1.805 0.692 0.604 0.950 0.533 CB 1.280 61 residues pruned to eliminate duplicates Z: 43 29.176 1.834 0.842 0.580 0.952 0.595 CA 1.296 43 residues pruned to eliminate duplicates Z: 75 33.015 1.815 0.639 0.586 0.932 0.500 CA 1.274 73 residues pruned to eliminate duplicates Z: 6 6.988 1.711 0.688 0.394 1.000 0.400 CB 1.211 6 residues pruned to eliminate duplicates Z: 56 31.970 1.837 0.696 0.643 0.964 0.636 CA 1.257 56 residues pruned to eliminate duplicates Z: 58 32.700 1.844 0.691 0.649 0.947 0.632 CA 1.276 58 residues pruned to eliminate duplicates Z: 44 22.713 1.762 0.660 0.542 0.907 0.558 CB 1.254 44 residues pruned to eliminate duplicates Z: 69 30.693 1.827 0.547 0.584 0.956 0.529 CB 1.270 69 residues pruned to eliminate duplicates Z: 63 33.867 1.836 0.709 0.604 0.952 0.532 CA 1.305 63 residues pruned to eliminate duplicates Z: 46 22.503 1.725 0.655 0.559 0.889 0.533 CB 1.248 46 residues pruned to eliminate duplicates Z: 33 17.371 1.777 0.715 0.536 0.844 0.469 CA 1.152 33 residues pruned to eliminate duplicates Z: 74 32.765 1.830 0.744 0.603 0.863 0.644 CB 1.262 74 residues pruned to eliminate duplicates Z: 30 21.826 1.847 0.660 0.590 0.966 0.586 CA 1.256 30 residues pruned to eliminate duplicates Z: 66 34.415 1.870 0.667 0.607 0.923 0.554 CB 1.340 66 residues pruned to eliminate duplicates Z: 32 24.469 1.872 0.692 0.614 0.968 0.710 CA 1.287 32 residues pruned to eliminate duplicates Z: 28 16.534 1.693 0.781 0.496 0.889 0.519 CA 1.191 28 residues pruned to eliminate duplicates Z: 34 20.979 1.791 0.680 0.576 0.939 0.636 CA 1.201 34 residues pruned to eliminate duplicates Z: 42 18.013 1.766 0.628 0.502 0.854 0.537 CB 1.144 42 residues pruned to eliminate duplicates Z: 8 5.420 1.687 0.435 0.637 0.714 0.429 CA 1.041 8 residues pruned to eliminate duplicates Z: 29 18.213 1.811 0.735 0.494 0.893 0.607 CB 1.234 29 residues pruned to eliminate duplicates Z: 15 11.097 1.752 0.654 0.525 0.857 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 18 14.578 1.873 0.825 0.458 0.882 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 19 17.968 1.881 0.655 0.538 1.000 0.444 CB 1.310 19 residues pruned to eliminate duplicates Z: 16 16.389 1.936 0.742 0.535 0.933 0.600 CA 1.299 16 residues pruned to eliminate duplicates Z: 13 11.717 1.812 0.698 0.503 0.917 0.667 CB 1.196 13 residues pruned to eliminate duplicates Z: 25 16.312 1.776 0.621 0.532 0.917 0.583 CB 1.223 25 residues pruned to eliminate duplicates Z: 10 14.667 1.940 0.999 0.522 1.000 0.556 CA 1.233 10 residues pruned to eliminate duplicates Z: 32 22.054 1.834 0.782 0.601 0.935 0.548 CA 1.177 32 residues pruned to eliminate duplicates Z: 18 13.856 1.821 0.813 0.509 0.824 0.647 CB 1.225 18 residues pruned to eliminate duplicates Z: 10 14.924 1.970 1.025 0.532 1.000 0.667 CA 1.209 10 residues pruned to eliminate duplicates Z: 16 16.214 1.904 1.060 0.533 0.867 0.600 CA 1.192 16 residues pruned to eliminate duplicates Z: 29 18.421 1.846 0.378 0.628 0.964 0.714 CA 1.258 27 residues pruned to eliminate duplicates Z: 17 17.900 1.769 0.670 0.863 1.000 0.625 CA 1.112 17 residues pruned to eliminate duplicates Z: 16 15.672 1.828 0.436 0.831 0.933 0.533 CA 1.240 16 residues pruned to eliminate duplicates Z: 37 19.044 1.849 0.416 0.616 0.917 0.639 CB 1.185 37 residues pruned to eliminate duplicates Z: 23 14.722 1.822 0.450 0.678 0.864 0.773 CA 1.168 23 residues pruned to eliminate duplicates Z: 32 15.636 1.785 0.435 0.576 0.839 0.645 CA 1.214 32 residues pruned to eliminate duplicates Z: 29 21.196 1.826 0.536 0.651 0.929 0.679 CA 1.336 29 residues pruned to eliminate duplicates Z: 15 13.366 1.869 0.425 0.837 0.786 0.500 CA 1.277 15 residues pruned to eliminate duplicates Z: 12 15.618 1.913 0.618 0.788 0.909 0.727 CA 1.299 14 residues pruned to eliminate duplicates Z: 17 18.487 1.797 0.619 0.868 0.938 0.562 CA 1.239 17 residues pruned to eliminate duplicates Z: 24 18.104 1.781 0.571 0.645 0.913 0.478 CB 1.291 23 residues pruned to eliminate duplicates Z: 16 17.201 1.890 0.712 0.830 0.800 0.400 CA 1.289 16 residues pruned to eliminate duplicates Z: 28 18.908 1.861 0.495 0.661 0.926 0.741 CA 1.217 29 residues pruned to eliminate duplicates Z: 15 16.858 1.903 0.697 0.820 0.786 0.429 CA 1.346 15 residues pruned to eliminate duplicates Z: 26 18.855 1.865 0.453 0.708 0.920 0.720 CA 1.253 25 residues pruned to eliminate duplicates Z: 23 14.922 1.774 0.429 0.717 1.000 0.591 CA 1.032 23 residues pruned to eliminate duplicates Z: 28 18.917 1.823 0.568 0.631 0.926 0.593 CA 1.216 28 residues pruned to eliminate duplicates Z: 15 6.226 1.749 0.056 0.482 0.857 0.571 CA 1.070 15 residues pruned to eliminate duplicates Z: 22 20.527 1.861 0.553 0.711 0.952 0.619 CA 1.344 22 residues pruned to eliminate duplicates Z: 12 10.107 1.746 0.331 0.604 0.909 0.818 CA 1.307 12 residues pruned to eliminate duplicates Z: 9 6.242 1.816 0.113 0.576 0.875 0.875 CA 1.160 9 residues pruned to eliminate duplicates Z: 12 7.021 1.785 0.388 0.520 0.909 0.727 CA 0.922 12 residues pruned to eliminate duplicates Z: 20 9.300 1.703 0.369 0.489 0.895 0.579 CA 1.035 20 residues pruned to eliminate duplicates Z: 27 14.301 1.833 0.398 0.647 0.885 0.731 CA 1.079 27 residues pruned to eliminate duplicates Z: 17 11.261 1.791 0.415 0.513 0.938 0.500 CA 1.170 17 residues pruned to eliminate duplicates Z: 8 7.175 1.732 0.304 0.882 1.000 1.000 CA 0.869 8 residues pruned to eliminate duplicates Z: 21 12.211 1.815 0.562 0.689 1.000 0.700 CB 0.810 21 residues pruned to eliminate duplicates Z: 28 18.283 1.794 0.478 0.634 1.000 0.630 CB 1.170 28 residues pruned to eliminate duplicates Z: 39 26.137 1.812 0.734 0.671 0.974 0.658 CB 1.183 39 residues pruned to eliminate duplicates Z: 42 17.539 1.717 0.438 0.623 0.951 0.561 CB 1.038 42 residues pruned to eliminate duplicates Z: 18 7.516 1.759 0.603 0.480 0.941 0.706 CB 0.701 18 residues pruned to eliminate duplicates Z: 11 9.046 1.853 0.427 0.539 0.900 0.700 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 9.084 1.890 0.613 0.534 1.000 0.700 CB 0.912 11 residues pruned to eliminate duplicates Z: 11 11.709 1.891 0.835 0.599 1.000 0.700 CB 0.971 11 residues pruned to eliminate duplicates Z: 13 13.118 1.924 0.806 0.570 1.000 0.833 CB 1.019 14 residues pruned to eliminate duplicates Z: 6 4.484 1.577 0.595 0.281 0.800 0.400 N 1.277 6 residues pruned to eliminate duplicates Z: 28 17.211 1.827 0.309 0.686 0.889 0.815 CB 1.313 28 residues pruned to eliminate duplicates Z: 37 24.404 1.872 0.561 0.687 0.917 0.750 CA 1.279 37 residues pruned to eliminate duplicates Z: 36 27.594 1.897 0.607 0.723 0.971 0.771 CA 1.288 36 residues pruned to eliminate duplicates Z: 36 27.625 1.896 0.635 0.713 0.971 0.714 CA 1.278 36 residues pruned to eliminate duplicates Z: 54 27.921 1.890 0.468 0.643 0.962 0.717 CB 1.258 54 residues pruned to eliminate duplicates Z: 15 18.076 1.926 0.606 0.790 0.929 0.929 CA 1.304 15 residues pruned to eliminate duplicates Z: 36 24.881 1.882 0.651 0.661 0.914 0.743 CA 1.275 36 residues pruned to eliminate duplicates Z: 40 24.587 1.817 0.635 0.658 0.923 0.667 CB 1.239 40 residues pruned to eliminate duplicates Z: 31 22.436 1.881 0.542 0.739 0.900 0.667 CB 1.267 31 residues pruned to eliminate duplicates Z: 37 24.361 1.889 0.525 0.709 0.944 0.750 CB 1.235 37 residues pruned to eliminate duplicates Z: 60 22.915 1.820 0.636 0.514 0.864 0.559 CB 1.143 60 residues pruned to eliminate duplicates Z: 47 28.142 1.854 0.657 0.631 0.957 0.609 CB 1.248 47 residues pruned to eliminate duplicates Z: 25 20.158 1.886 0.719 0.644 0.833 0.542 CB 1.331 25 residues pruned to eliminate duplicates Z: 35 26.762 1.911 0.662 0.679 0.941 0.647 CA 1.303 35 residues pruned to eliminate duplicates Z: 37 24.464 1.864 0.618 0.687 0.917 0.667 CA 1.242 37 residues pruned to eliminate duplicates Z: 43 23.472 1.812 0.642 0.595 0.881 0.643 CA 1.262 43 residues pruned to eliminate duplicates Z: 36 22.993 1.834 0.721 0.645 0.943 0.686 CA 1.140 36 residues pruned to eliminate duplicates Z: 29 26.038 1.871 0.699 0.701 0.964 0.571 CB 1.337 29 residues pruned to eliminate duplicates Z: 52 27.680 1.821 0.635 0.570 0.902 0.549 CA 1.349 52 residues pruned to eliminate duplicates Z: 36 27.285 1.870 0.798 0.686 0.914 0.600 CA 1.264 36 residues pruned to eliminate duplicates Z: 35 21.401 1.837 0.634 0.617 0.941 0.500 CA 1.163 35 residues pruned to eliminate duplicates Z: 37 23.852 1.836 0.619 0.670 0.944 0.722 CA 1.211 37 residues pruned to eliminate duplicates Z: 36 24.985 1.876 0.589 0.677 0.914 0.714 CA 1.317 36 residues pruned to eliminate duplicates Z: 29 22.239 1.860 0.550 0.710 0.929 0.750 CA 1.297 29 residues pruned to eliminate duplicates Z: 30 25.007 1.922 0.629 0.715 0.966 0.621 CB 1.265 30 residues pruned to eliminate duplicates Z: 37 21.155 1.857 0.594 0.667 0.861 0.583 CB 1.186 37 residues pruned to eliminate duplicates Z: 31 22.387 1.883 0.524 0.645 0.933 0.533 CA 1.333 31 residues pruned to eliminate duplicates Z: 12 9.578 1.783 0.401 0.613 1.000 0.727 CA 1.039 12 residues pruned to eliminate duplicates Z: 12 10.489 1.805 0.328 0.729 0.818 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 11 12.351 1.796 0.570 0.782 0.900 0.800 CA 1.201 11 residues pruned to eliminate duplicates Z: 31 21.813 1.870 0.655 0.664 0.867 0.467 CB 1.276 31 residues pruned to eliminate duplicates Z: 15 10.768 1.765 0.116 0.742 1.000 0.786 CA 1.176 15 residues pruned to eliminate duplicates Z: 76 38.559 1.897 0.733 0.639 0.920 0.653 CB 1.292 76 residues pruned to eliminate duplicates Z: 80 39.296 1.873 0.788 0.619 0.949 0.570 CB 1.243 80 residues pruned to eliminate duplicates Z: 13 12.081 1.841 0.200 0.768 1.000 0.667 CB 1.245 13 residues pruned to eliminate duplicates Z: 57 23.734 1.859 0.671 0.593 0.857 0.518 CB 1.090 57 residues pruned to eliminate duplicates Z: 40 25.585 1.826 0.742 0.528 0.974 0.590 CB 1.285 40 residues pruned to eliminate duplicates Z: 79 33.640 1.865 0.754 0.620 0.859 0.603 CB 1.210 79 residues pruned to eliminate duplicates Z: 40 19.319 1.816 0.600 0.521 0.897 0.538 CB 1.162 40 residues pruned to eliminate duplicates Z: 23 16.994 1.812 0.692 0.638 0.909 0.727 CB 1.142 23 residues pruned to eliminate duplicates Z: 82 40.305 1.882 0.793 0.625 0.926 0.605 CB 1.274 82 residues pruned to eliminate duplicates Z: 86 35.441 1.857 0.702 0.611 0.918 0.588 CB 1.194 86 residues pruned to eliminate duplicates Z: 33 27.169 1.872 0.708 0.633 0.969 0.812 CB 1.368 33 residues pruned to eliminate duplicates Z: 54 28.416 1.861 0.759 0.619 0.906 0.679 CB 1.176 54 residues pruned to eliminate duplicates Z: 24 17.519 1.847 0.637 0.638 0.913 0.652 CB 1.163 24 residues pruned to eliminate duplicates Z: 67 35.705 1.880 0.685 0.649 0.939 0.576 CB 1.286 67 residues pruned to eliminate duplicates Z: 73 36.325 1.881 0.682 0.636 0.931 0.611 CB 1.281 73 residues pruned to eliminate duplicates Z: 64 31.608 1.869 0.563 0.612 0.968 0.571 CB 1.267 64 residues pruned to eliminate duplicates Z: 27 25.520 1.905 0.772 0.580 0.923 0.654 CB 1.487 27 residues pruned to eliminate duplicates Z: 48 28.812 1.826 0.665 0.609 0.957 0.638 CB 1.302 48 residues pruned to eliminate duplicates Z: 53 26.920 1.866 0.532 0.607 0.904 0.615 CB 1.305 53 residues pruned to eliminate duplicates Z: 65 35.784 1.899 0.649 0.642 0.953 0.594 CB 1.312 65 residues pruned to eliminate duplicates Z: 46 23.283 1.807 0.495 0.540 0.956 0.622 CA 1.293 46 residues pruned to eliminate duplicates Z: 24 16.953 1.808 0.534 0.510 1.000 0.565 CA 1.262 24 residues pruned to eliminate duplicates Z: 47 29.201 1.839 0.669 0.561 0.978 0.609 CB 1.352 47 residues pruned to eliminate duplicates Z: 23 15.019 1.851 0.447 0.464 0.955 0.636 CA 1.300 23 residues pruned to eliminate duplicates Z: 72 37.958 1.892 0.682 0.638 0.958 0.563 CB 1.299 72 residues pruned to eliminate duplicates Z: 70 32.269 1.867 0.642 0.608 0.899 0.565 CB 1.273 70 residues pruned to eliminate duplicates Z: 23 18.343 1.814 0.515 0.517 1.000 0.636 CA 1.400 23 residues pruned to eliminate duplicates Z: 70 34.100 1.859 0.634 0.605 0.957 0.580 CB 1.279 70 residues pruned to eliminate duplicates Z: 62 24.895 1.745 0.581 0.532 0.951 0.574 CA 1.177 115 residues pruned to eliminate duplicates Z: 25 21.116 1.838 0.682 0.593 0.917 0.583 CA 1.391 25 residues pruned to eliminate duplicates Z: 70 33.533 1.844 0.685 0.584 0.957 0.580 CB 1.253 70 residues pruned to eliminate duplicates Z: 16 14.555 1.827 0.595 0.620 0.867 0.333 CB 1.329 16 residues pruned to eliminate duplicates Z: 26 20.727 1.887 0.674 0.597 0.920 0.560 CB 1.301 26 residues pruned to eliminate duplicates Z: 10 11.285 1.931 0.664 0.542 1.000 0.444 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 7.125 1.914 0.376 0.501 0.875 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 29 14.578 1.718 0.482 0.507 0.893 0.464 CB 1.204 29 residues pruned to eliminate duplicates Z: 16 10.708 1.854 0.423 0.565 0.733 0.400 CB 1.341 16 residues pruned to eliminate duplicates Z: 22 8.533 1.727 0.558 0.436 0.714 0.333 CB 1.035 22 residues pruned to eliminate duplicates Z: 31 20.920 1.840 0.692 0.528 0.967 0.533 CB 1.235 31 residues pruned to eliminate duplicates Z: 10 5.842 1.540 0.437 0.410 0.778 0.444 CB 1.243 10 residues pruned to eliminate duplicates Z: 17 19.309 1.709 0.777 0.746 1.000 0.688 CA 1.275 18 residues pruned to eliminate duplicates Z: 17 12.971 1.703 0.560 0.770 0.938 0.625 CA 1.025 17 residues pruned to eliminate duplicates Z: 12 12.774 1.669 0.959 0.579 1.000 0.455 N 1.092 12 residues pruned to eliminate duplicates Z: 13 13.491 1.695 0.813 0.579 0.917 0.500 CA 1.280 13 residues pruned to eliminate duplicates Z: 16 19.480 1.783 0.722 0.711 1.000 0.467 CA 1.353 16 residues pruned to eliminate duplicates Z: 21 18.965 1.715 0.835 0.635 0.900 0.400 CA 1.320 21 residues pruned to eliminate duplicates Z: 17 18.154 1.746 0.869 0.706 0.938 0.688 CA 1.231 17 residues pruned to eliminate duplicates Z: 17 19.372 1.732 0.954 0.664 1.000 0.562 CA 1.229 17 residues pruned to eliminate duplicates Z: 20 15.396 1.718 0.774 0.604 0.895 0.474 CA 1.173 20 residues pruned to eliminate duplicates Z: 21 17.739 1.726 0.654 0.662 0.900 0.550 CA 1.328 15 residues pruned to eliminate duplicates Z: 17 19.957 1.694 0.828 0.812 0.938 0.750 N 1.310 17 residues pruned to eliminate duplicates Z: 22 15.131 1.683 0.690 0.563 0.952 0.571 CB 1.146 22 residues pruned to eliminate duplicates Z: 22 20.128 1.725 0.909 0.633 0.952 0.381 CA 1.236 22 residues pruned to eliminate duplicates Z: 22 11.905 1.724 0.697 0.536 0.810 0.429 CA 1.059 22 residues pruned to eliminate duplicates Z: 9 4.376 1.610 0.408 0.170 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates 6 1.827 1.789 -0.079 0.224 0.800 0.400 CB 0.856 ? Z: 23 18.294 1.730 0.777 0.631 0.864 0.318 CA 1.298 23 residues pruned to eliminate duplicates Z: 23 19.435 1.735 0.741 0.604 0.955 0.500 CB 1.301 23 residues pruned to eliminate duplicates Z: 14 6.030 1.586 0.337 0.356 0.846 0.615 CB 1.089 14 residues pruned to eliminate duplicates Z: 12 13.616 1.714 0.761 0.647 0.909 0.727 CB 1.305 10 residues pruned to eliminate duplicates Z: 9 8.329 1.555 0.418 0.626 0.875 0.500 CB 1.355 9 residues pruned to eliminate duplicates Z: 7 4.371 1.725 0.635 0.288 0.667 0.167 CB 1.205 7 residues pruned to eliminate duplicates Z: 12 7.456 1.767 0.250 0.492 0.818 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 11 10.336 1.785 0.443 0.555 1.000 0.400 CB 1.203 11 residues pruned to eliminate duplicates Z: 20 14.495 1.821 0.331 0.688 0.895 0.632 CA 1.291 20 residues pruned to eliminate duplicates Z: 18 8.162 1.775 -0.048 0.654 0.941 0.706 CA 1.078 18 residues pruned to eliminate duplicates Z: 13 7.969 1.699 0.382 0.419 0.833 0.583 CA 1.280 13 residues pruned to eliminate duplicates Z: 16 7.683 1.661 0.480 0.507 0.733 0.600 CA 1.093 16 residues pruned to eliminate duplicates Z: 13 16.071 1.790 0.929 0.759 0.917 0.750 CB 1.164 13 residues pruned to eliminate duplicates Z: 24 14.595 1.686 0.572 0.647 0.783 0.609 CA 1.279 20 residues pruned to eliminate duplicates Z: 12 18.081 1.853 0.792 0.891 1.000 0.636 CA 1.181 16 residues pruned to eliminate duplicates Z: 14 11.157 1.681 0.733 0.863 0.923 0.615 CB 0.844 14 residues pruned to eliminate duplicates Z: 12 13.209 1.786 0.750 0.752 0.909 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 11 13.976 1.842 0.666 0.906 1.000 0.800 CB 1.025 11 residues pruned to eliminate duplicates Z: 14 16.149 1.768 0.699 0.741 1.000 0.615 CB 1.202 14 residues pruned to eliminate duplicates Z: 18 14.584 1.748 0.622 0.726 0.941 0.353 CB 1.081 18 residues pruned to eliminate duplicates Z: 15 12.637 1.639 0.726 0.764 0.857 0.786 CA 1.102 15 residues pruned to eliminate duplicates Z: 13 13.074 1.809 0.535 0.745 1.000 0.667 CA 1.092 13 residues pruned to eliminate duplicates Z: 15 14.256 1.804 0.467 0.743 1.000 0.857 CB 1.158 15 residues pruned to eliminate duplicates Z: 16 16.510 1.747 0.631 0.759 1.000 0.800 CA 1.188 16 residues pruned to eliminate duplicates Z: 17 14.811 1.756 0.644 0.678 1.000 0.625 CA 1.089 17 residues pruned to eliminate duplicates Z: 16 18.367 1.793 0.874 0.806 0.933 0.733 CA 1.158 16 residues pruned to eliminate duplicates Z: 19 17.396 1.764 0.722 0.676 0.889 0.722 CA 1.291 16 residues pruned to eliminate duplicates Z: 15 19.999 1.816 0.858 0.845 1.000 0.786 CA 1.178 15 residues pruned to eliminate duplicates Z: 18 16.798 1.713 0.738 0.758 0.941 0.824 CA 1.155 21 residues pruned to eliminate duplicates Z: 15 20.534 1.832 0.772 0.838 1.000 0.714 CA 1.264 15 residues pruned to eliminate duplicates Z: 16 17.868 1.794 0.646 0.763 1.000 0.667 CA 1.237 16 residues pruned to eliminate duplicates Z: 24 23.045 1.789 0.800 0.698 0.913 0.783 CA 1.364 25 residues pruned to eliminate duplicates Z: 16 20.198 1.782 0.854 0.852 1.000 0.600 CA 1.168 16 residues pruned to eliminate duplicates Z: 16 20.642 1.818 0.683 0.784 1.000 0.733 CA 1.357 16 residues pruned to eliminate duplicates 353 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 18 E: 18 F: 9 G: 175 H: 42 I: 25 J: 19 K: 24 CC for partial structure against native data = 32.84 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.290, Contrast = 0.325, Connect. = 0.597 for dens.mod. cycle 1 = 0.288, Contrast = 0.377, Connect. = 0.628 for dens.mod. cycle 2 = 0.289, Contrast = 0.442, Connect. = 0.670 for dens.mod. cycle 3 = 0.289, Contrast = 0.451, Connect. = 0.676 for dens.mod. cycle 4 = 0.289, Contrast = 0.459, Connect. = 0.681 for dens.mod. cycle 5 = 0.289, Contrast = 0.464, Connect. = 0.685 for dens.mod. cycle 6 = 0.289, Contrast = 0.469, Connect. = 0.688 for dens.mod. cycle 7 = 0.289, Contrast = 0.472, Connect. = 0.690 for dens.mod. cycle 8 = 0.289, Contrast = 0.474, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.476, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2322 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 426 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 18.562 1.987 0.277 0.814 0.938 0.688 CB 1.485 B: 16 15.274 1.912 0.192 0.871 0.933 0.667 CB 1.352 16 residues pruned to eliminate duplicates C: 16 18.247 1.903 0.572 0.838 0.933 0.600 CA 1.261 D: 17 16.789 1.946 0.383 0.780 0.875 0.750 CB 1.392 17 residues pruned to eliminate duplicates E: 12 15.793 1.949 0.568 0.828 0.909 0.727 CA 1.291 12 residues pruned to eliminate duplicates F: 15 18.480 1.940 0.522 0.863 0.929 0.786 CA 1.322 15 residues pruned to eliminate duplicates G: 17 19.815 1.828 0.814 0.829 0.938 0.625 CB 1.199 16 residues pruned to eliminate duplicates H: 15 20.686 2.015 0.404 0.844 1.000 0.714 CA 1.454 15 residues pruned to eliminate duplicates I: 19 16.697 1.847 0.777 0.615 0.944 0.556 CB 1.138 J: 10 12.526 1.926 0.872 0.576 0.889 0.556 CA 1.210 9 residues pruned to eliminate duplicates K: 16 18.797 1.970 0.492 0.821 0.867 0.667 CB 1.442 16 residues pruned to eliminate duplicates L: 17 18.569 1.935 0.504 0.831 0.938 0.750 CB 1.279 17 residues pruned to eliminate duplicates M: 9 14.034 2.041 0.307 0.885 1.000 1.000 CA 1.344 9 residues pruned to eliminate duplicates N: 11 6.466 1.742 0.098 0.909 1.000 1.000 CB 0.758 O: 17 16.107 1.897 0.757 0.621 1.000 0.750 CB 1.077 17 residues pruned to eliminate duplicates P: 17 16.750 1.777 0.571 0.849 1.000 0.812 CA 1.111 11 residues pruned to eliminate duplicates Q: 8 14.570 1.810 0.949 0.837 1.000 0.857 CB 1.167 R: 6 4.798 1.822 -0.050 0.648 0.800 0.800 CB 1.351 6 residues pruned to eliminate duplicates S: 16 15.582 1.839 0.641 0.771 0.933 0.600 CA 1.123 T: 15 15.920 1.825 0.392 0.923 1.000 0.929 CA 1.177 15 residues pruned to eliminate duplicates U: 11 16.394 1.821 0.686 0.840 1.000 0.600 CB 1.259 V: 16 17.687 1.912 0.832 0.574 0.933 0.667 CB 1.300 16 residues pruned to eliminate duplicates W: 13 15.746 1.812 0.379 0.843 1.000 0.750 CA 1.354 X: 14 10.299 1.757 0.220 0.875 1.000 0.615 CA 0.969 11 residues pruned to eliminate duplicates Y: 10 13.430 1.965 0.717 0.556 1.000 0.667 CA 1.257 10 residues pruned to eliminate duplicates Z: 11 9.600 1.627 0.664 0.780 0.700 0.600 CA 1.252 Z: 17 16.377 1.914 0.336 0.801 0.938 0.750 CB 1.313 17 residues pruned to eliminate duplicates Z: 15 17.167 1.824 0.495 0.926 1.000 0.929 CA 1.180 15 residues pruned to eliminate duplicates Z: 16 18.301 1.762 0.718 0.915 1.000 0.800 CA 1.103 Z: 16 16.732 1.974 0.373 0.813 1.000 0.800 CB 1.214 16 residues pruned to eliminate duplicates Z: 12 14.055 1.704 0.310 0.882 1.000 0.727 CB 1.374 12 residues pruned to eliminate duplicates Z: 13 15.580 1.879 0.590 0.838 0.917 0.750 CA 1.227 13 residues pruned to eliminate duplicates Z: 8 9.977 1.785 0.563 0.867 0.857 0.714 CA 1.154 8 residues pruned to eliminate duplicates Z: 13 12.693 1.840 0.208 0.871 1.000 0.750 CB 1.203 13 residues pruned to eliminate duplicates Z: 12 12.620 1.844 0.324 0.855 0.909 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 9 9.438 1.706 0.401 0.683 1.000 0.875 CB 1.180 8 residues pruned to eliminate duplicates Z: 11 18.624 1.834 0.836 0.849 1.000 0.600 CB 1.297 11 residues pruned to eliminate duplicates Z: 12 7.122 1.545 0.705 0.629 0.909 0.364 CB 0.794 Z: 58 21.416 1.778 0.426 0.522 0.895 0.561 CB 1.224 30 residues pruned to eliminate duplicates Z: 15 14.715 1.904 0.454 0.810 0.857 0.714 CA 1.265 15 residues pruned to eliminate duplicates Z: 9 6.520 1.658 0.437 0.640 1.000 0.625 CB 0.849 9 residues pruned to eliminate duplicates Z: 43 26.949 1.908 0.583 0.627 0.929 0.667 CB 1.315 34 residues pruned to eliminate duplicates Z: 6 9.589 1.863 0.496 0.786 1.000 0.800 CA 1.197 Z: 17 16.279 1.735 0.817 0.799 0.938 0.625 CB 1.060 16 residues pruned to eliminate duplicates Z: 16 21.599 1.958 0.619 0.859 1.000 0.733 CB 1.294 16 residues pruned to eliminate duplicates Z: 7 3.311 1.505 -0.177 0.571 0.833 0.500 CA 1.223 Z: 9 11.725 1.753 0.480 0.921 1.000 0.875 CA 1.125 10 residues pruned to eliminate duplicates Z: 17 15.227 1.780 0.687 0.807 0.938 0.562 CA 1.035 17 residues pruned to eliminate duplicates Z: 27 11.864 1.668 0.470 0.420 0.808 0.500 CB 1.277 27 residues pruned to eliminate duplicates Z: 15 6.814 1.613 0.562 0.372 0.714 0.500 N 1.160 15 residues pruned to eliminate duplicates Z: 13 18.774 1.729 1.122 0.872 0.917 0.583 CA 1.174 13 residues pruned to eliminate duplicates Z: 14 7.514 1.688 0.375 0.365 0.846 0.538 CA 1.227 15 residues pruned to eliminate duplicates Z: 10 11.357 1.580 0.893 0.843 0.889 0.778 CA 1.061 10 residues pruned to eliminate duplicates Z: 7 2.098 1.455 0.358 0.325 0.667 0.667 CB 0.788 Z: 12 11.088 1.718 0.905 0.830 1.000 0.545 CB 0.768 Z: 7 4.037 1.399 0.519 0.585 0.667 0.500 C 1.072 7 residues pruned to eliminate duplicates Z: 12 17.842 1.961 0.675 0.844 0.909 0.909 CB 1.340 12 residues pruned to eliminate duplicates Z: 17 12.789 1.928 0.026 0.826 0.938 0.625 CA 1.300 17 residues pruned to eliminate duplicates Z: 12 13.051 1.807 0.141 0.897 1.000 0.818 CB 1.366 12 residues pruned to eliminate duplicates Z: 11 11.266 1.647 0.727 0.849 0.900 0.800 CA 1.032 11 residues pruned to eliminate duplicates Z: 12 16.110 1.817 0.587 0.841 1.000 0.545 N 1.256 Z: 15 20.369 1.762 0.896 0.849 0.929 0.857 CA 1.301 6 1.737 1.407 0.202 0.433 0.600 0.600 CB 0.821 ? Z: 10 7.098 1.439 0.775 0.749 1.000 0.556 CB 0.742 Z: 10 7.011 1.703 0.369 0.601 0.889 0.667 CA 1.024 Z: 8 4.976 1.641 0.136 0.608 0.857 0.571 CA 1.062 8 residues pruned to eliminate duplicates Z: 15 18.194 1.849 0.627 0.887 1.000 0.857 CA 1.166 15 residues pruned to eliminate duplicates Z: 9 9.384 1.533 0.618 0.816 0.875 0.750 N 1.162 Z: 10 9.039 1.616 0.713 0.622 0.889 0.333 CA 1.091 Z: 10 13.804 1.536 0.711 0.871 1.000 0.667 CA 1.276 9 residues pruned to eliminate duplicates Z: 12 7.430 1.421 0.480 0.856 1.000 0.545 CB 0.785 Z: 13 23.787 1.989 0.909 0.858 1.000 0.583 CB 1.331 13 residues pruned to eliminate duplicates Z: 13 14.033 1.684 0.606 0.833 1.000 0.917 CA 1.124 12 residues pruned to eliminate duplicates Z: 16 19.802 1.826 0.591 0.878 1.000 0.667 CA 1.277 16 residues pruned to eliminate duplicates Z: 17 23.353 1.757 1.118 0.889 1.000 0.625 CA 1.129 16 residues pruned to eliminate duplicates Z: 18 22.002 1.696 1.043 0.849 0.941 0.647 CA 1.213 18 residues pruned to eliminate duplicates Z: 11 9.084 1.699 0.732 0.504 0.800 0.600 CB 1.216 Z: 15 14.426 1.730 0.526 0.815 0.929 0.500 CA 1.196 15 residues pruned to eliminate duplicates Z: 16 19.242 1.873 0.818 0.771 0.933 0.467 CA 1.230 17 residues pruned to eliminate duplicates Z: 14 9.603 1.609 0.466 0.886 1.000 0.615 CB 0.814 12 residues pruned to eliminate duplicates Z: 15 11.061 1.899 0.014 0.790 0.857 0.714 CB 1.389 15 residues pruned to eliminate duplicates Z: 40 16.598 1.805 0.425 0.493 0.872 0.513 CB 1.194 33 residues pruned to eliminate duplicates Z: 14 18.945 1.793 0.785 0.828 1.000 0.538 CA 1.236 14 residues pruned to eliminate duplicates Z: 9 18.380 1.734 1.240 0.870 1.000 0.625 CA 1.221 12 residues pruned to eliminate duplicates Z: 6 4.934 1.629 0.234 0.847 0.800 0.800 CB 1.019 Z: 8 8.404 1.738 0.819 0.630 0.857 0.857 CB 1.037 9 residues pruned to eliminate duplicates Z: 35 23.125 1.846 0.713 0.554 0.941 0.529 CB 1.264 26 residues pruned to eliminate duplicates Z: 16 18.674 1.764 0.791 0.825 1.000 0.733 CA 1.152 16 residues pruned to eliminate duplicates Z: 16 18.847 1.706 0.981 0.874 0.867 0.733 CB 1.210 16 residues pruned to eliminate duplicates Z: 7 10.486 1.648 0.912 0.756 1.000 0.833 CB 1.081 7 residues pruned to eliminate duplicates 7 1.264 1.230 0.004 0.343 0.667 0.333 CB 0.743 ? Z: 19 13.017 1.669 0.640 0.791 0.778 0.611 CA 1.117 12 residues pruned to eliminate duplicates Z: 21 8.085 1.670 0.262 0.494 0.900 0.600 CB 0.958 21 residues pruned to eliminate duplicates Z: 16 21.206 1.729 0.985 0.911 1.000 0.733 CB 1.131 16 residues pruned to eliminate duplicates Z: 9 13.937 1.573 0.896 0.879 1.000 0.875 N 1.198 9 residues pruned to eliminate duplicates Z: 11 7.985 1.484 0.573 0.700 0.800 0.400 CB 1.127 11 residues pruned to eliminate duplicates Z: 31 25.631 1.941 0.576 0.688 0.900 0.600 CB 1.431 31 residues pruned to eliminate duplicates Z: 16 11.355 1.632 0.550 0.865 1.000 0.733 CA 0.849 16 residues pruned to eliminate duplicates Z: 9 12.131 1.579 0.834 0.777 1.000 0.750 N 1.159 9 residues pruned to eliminate duplicates Z: 13 9.989 1.724 0.537 0.867 0.833 0.667 CB 0.955 13 residues pruned to eliminate duplicates Z: 17 22.842 1.741 1.024 0.907 1.000 0.625 CB 1.152 17 residues pruned to eliminate duplicates Z: 6 5.422 1.777 0.261 0.627 0.800 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 10 12.285 1.850 0.563 0.786 0.889 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 2.737 1.602 0.096 0.249 0.750 0.375 CB 0.980 9 residues pruned to eliminate duplicates Z: 9 5.598 1.621 0.223 0.448 0.875 0.250 CB 1.203 Z: 11 9.872 1.781 0.195 0.797 1.000 0.900 CA 1.131 11 residues pruned to eliminate duplicates Z: 9 4.335 1.482 0.253 0.407 0.750 0.500 CB 1.214 9 residues pruned to eliminate duplicates 6 1.354 1.222 0.094 0.554 0.600 0.400 N 0.717 ? Z: 6 6.834 1.698 0.592 0.523 1.000 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 7 5.345 1.539 0.462 0.598 0.833 0.500 CB 1.060 Z: 9 14.587 1.772 0.888 0.827 1.000 0.625 N 1.161 9 residues pruned to eliminate duplicates Z: 6 13.529 1.856 1.212 0.867 1.000 0.800 CB 1.078 7 residues pruned to eliminate duplicates Z: 25 16.200 1.825 0.391 0.602 0.875 0.667 CB 1.351 26 residues pruned to eliminate duplicates Z: 7 9.388 1.876 0.742 0.736 0.833 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 11 14.028 1.773 0.834 0.849 0.900 0.700 CA 1.123 9 residues pruned to eliminate duplicates Z: 23 17.414 1.788 0.662 0.582 0.909 0.500 CA 1.270 24 residues pruned to eliminate duplicates Z: 15 11.567 1.743 0.535 0.790 0.786 0.571 CB 1.140 15 residues pruned to eliminate duplicates Z: 13 9.845 1.828 0.888 0.510 1.000 0.583 CB 0.815 5 residues pruned to eliminate duplicates Z: 11 18.990 1.953 0.899 0.919 0.900 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 16 16.282 1.706 0.529 0.847 1.000 0.667 CA 1.197 16 residues pruned to eliminate duplicates Z: 13 11.937 1.741 0.676 0.869 1.000 0.583 CA 0.863 12 residues pruned to eliminate duplicates Z: 8 9.459 1.856 0.572 0.489 0.857 0.714 CB 1.446 8 residues pruned to eliminate duplicates Z: 14 13.040 1.745 0.614 0.763 0.846 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 12 6.019 1.636 0.098 0.912 1.000 0.545 CB 0.715 12 residues pruned to eliminate duplicates Z: 8 4.162 1.515 0.696 0.524 0.857 0.857 CB 0.698 8 residues pruned to eliminate duplicates Z: 8 6.380 1.616 0.460 0.689 0.857 0.714 CB 1.002 7 residues pruned to eliminate duplicates Z: 8 5.949 1.340 0.487 0.807 1.000 0.857 CB 0.863 7 residues pruned to eliminate duplicates Z: 17 15.193 1.784 0.514 0.840 0.938 0.750 CA 1.119 17 residues pruned to eliminate duplicates Z: 11 9.633 1.588 0.512 0.883 1.000 0.900 CA 0.918 6 residues pruned to eliminate duplicates Z: 9 5.224 1.505 0.403 0.872 0.750 0.500 N 0.850 9 residues pruned to eliminate duplicates Z: 7 4.687 1.737 -0.266 0.844 1.000 1.000 CA 1.116 7 residues pruned to eliminate duplicates Z: 7 9.096 1.817 0.262 0.778 1.000 1.000 CB 1.268 6 residues pruned to eliminate duplicates Z: 8 6.293 1.636 0.001 0.694 1.000 0.714 CA 1.217 8 residues pruned to eliminate duplicates Z: 9 9.379 1.727 0.708 0.632 0.875 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 4.051 1.729 0.088 0.823 0.833 0.833 CA 0.797 7 residues pruned to eliminate duplicates Z: 15 19.871 1.860 0.687 0.855 0.929 0.429 CB 1.345 14 residues pruned to eliminate duplicates Z: 15 15.837 1.920 0.489 0.747 1.000 0.500 CB 1.187 15 residues pruned to eliminate duplicates Z: 30 26.486 1.927 0.581 0.679 0.966 0.690 CB 1.419 30 residues pruned to eliminate duplicates Z: 9 16.008 1.839 1.070 0.864 1.000 0.875 CA 1.091 9 residues pruned to eliminate duplicates Z: 6 4.465 1.860 0.760 0.566 0.800 0.600 CB 0.716 Z: 24 11.110 1.722 0.636 0.437 0.870 0.609 CB 1.010 21 residues pruned to eliminate duplicates Z: 16 6.091 1.553 0.358 0.351 0.800 0.467 CB 1.096 16 residues pruned to eliminate duplicates Z: 15 17.376 1.749 0.642 0.825 1.000 0.500 CB 1.221 15 residues pruned to eliminate duplicates Z: 15 15.434 1.877 0.620 0.770 0.929 0.786 CA 1.150 15 residues pruned to eliminate duplicates Z: 16 9.026 1.495 0.151 0.902 1.000 0.867 CB 0.966 14 residues pruned to eliminate duplicates Z: 6 3.477 1.293 0.324 0.719 1.000 0.800 CA 0.745 Z: 10 8.317 1.844 0.513 0.853 0.889 0.889 CA 0.826 10 residues pruned to eliminate duplicates Z: 16 15.766 1.688 0.559 0.820 1.000 0.667 CA 1.171 16 residues pruned to eliminate duplicates Z: 14 9.951 1.495 0.430 0.900 0.923 0.846 CB 0.998 14 residues pruned to eliminate duplicates Z: 15 8.010 1.534 0.400 0.512 0.929 0.500 CB 1.061 15 residues pruned to eliminate duplicates Z: 14 17.012 1.756 0.639 0.823 0.923 0.615 CA 1.342 14 residues pruned to eliminate duplicates Z: 15 14.632 1.784 0.392 0.833 0.929 0.857 CA 1.272 14 residues pruned to eliminate duplicates Z: 15 16.307 1.841 0.461 0.923 1.000 0.857 CA 1.138 15 residues pruned to eliminate duplicates Z: 11 10.804 1.723 0.537 0.888 0.800 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 12 9.760 1.527 0.601 0.881 1.000 0.818 CA 0.872 11 residues pruned to eliminate duplicates Z: 12 10.302 1.789 0.451 0.842 0.909 0.727 CA 0.981 12 residues pruned to eliminate duplicates Z: 7 5.261 1.735 0.701 0.799 0.500 0.167 CB 1.121 7 residues pruned to eliminate duplicates Z: 15 13.246 1.860 0.333 0.823 0.929 0.714 CA 1.162 15 residues pruned to eliminate duplicates Z: 8 4.170 1.497 0.299 0.611 1.000 0.857 CA 0.729 8 residues pruned to eliminate duplicates Z: 13 15.578 1.826 0.486 0.849 0.917 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 7 2.902 1.608 0.675 0.268 0.667 0.167 CA 0.859 4 residues pruned to eliminate duplicates Z: 11 14.847 1.801 0.430 0.865 1.000 0.800 CA 1.336 11 residues pruned to eliminate duplicates Z: 8 10.111 1.701 0.490 0.853 0.857 0.857 N 1.300 9 residues pruned to eliminate duplicates Z: 6 2.185 1.545 0.215 0.587 0.800 0.800 CB 0.599 Z: 11 11.946 1.764 0.554 0.789 0.800 0.600 CA 1.336 11 residues pruned to eliminate duplicates Z: 13 13.540 1.673 0.672 0.841 1.000 0.667 CA 1.042 13 residues pruned to eliminate duplicates Z: 11 10.784 1.778 0.584 0.863 1.000 0.800 CA 0.888 11 residues pruned to eliminate duplicates Z: 15 16.634 1.712 0.816 0.880 1.000 0.786 CA 1.037 15 residues pruned to eliminate duplicates Z: 15 16.811 2.004 0.170 0.874 0.929 0.714 CB 1.502 15 residues pruned to eliminate duplicates Z: 8 4.354 1.242 0.426 0.539 1.000 0.429 CA 0.894 6 residues pruned to eliminate duplicates Z: 13 9.477 1.756 0.506 0.377 0.917 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 9.783 1.788 0.645 0.886 1.000 1.000 CB 1.073 6 residues pruned to eliminate duplicates Z: 8 4.231 1.599 0.057 0.565 0.857 0.714 CA 1.036 Z: 14 23.095 1.801 0.904 0.894 1.000 0.769 CB 1.340 14 residues pruned to eliminate duplicates Z: 15 14.167 1.752 0.614 0.764 0.929 0.571 CA 1.141 15 residues pruned to eliminate duplicates Z: 18 15.713 1.654 0.814 0.865 0.941 0.412 CA 0.989 18 residues pruned to eliminate duplicates Z: 11 7.013 1.586 0.242 0.852 0.800 0.600 CB 1.041 11 residues pruned to eliminate duplicates Z: 8 7.075 1.608 0.483 0.905 1.000 1.000 CB 0.798 8 residues pruned to eliminate duplicates Z: 12 11.355 1.831 0.541 0.857 1.000 0.727 CA 0.894 12 residues pruned to eliminate duplicates Z: 16 19.717 1.942 0.566 0.816 1.000 0.667 CB 1.273 16 residues pruned to eliminate duplicates Z: 12 14.857 1.763 0.319 0.875 1.000 0.636 N 1.402 12 residues pruned to eliminate duplicates Z: 11 6.402 1.590 0.546 0.605 0.800 0.300 CB 0.932 11 residues pruned to eliminate duplicates Z: 17 9.387 1.479 0.786 0.844 0.625 0.500 CB 1.058 17 residues pruned to eliminate duplicates Z: 6 5.201 1.904 0.226 0.456 1.000 1.000 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 12.846 1.670 0.609 0.897 1.000 0.875 CA 1.210 9 residues pruned to eliminate duplicates Z: 25 16.896 1.812 0.525 0.639 0.958 0.625 CB 1.143 23 residues pruned to eliminate duplicates Z: 7 6.261 1.570 0.736 0.668 1.000 1.000 CA 0.803 8 residues pruned to eliminate duplicates Z: 6 5.381 1.642 0.210 0.487 1.000 0.800 C 1.227 Z: 8 8.129 1.624 0.417 0.763 0.857 0.571 CA 1.233 8 residues pruned to eliminate duplicates Z: 7 3.892 1.413 0.078 0.866 1.000 0.833 CB 0.763 6 1.845 1.389 -0.064 0.472 0.800 0.800 CB 0.816 ? Z: 14 15.882 1.613 0.955 0.865 0.923 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 15 17.778 1.742 0.663 0.854 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 12 14.425 1.803 0.766 0.860 1.000 0.818 CA 1.005 12 residues pruned to eliminate duplicates Z: 29 16.279 1.716 0.696 0.514 0.929 0.393 CA 1.122 22 residues pruned to eliminate duplicates Z: 40 20.226 1.811 0.490 0.553 0.846 0.513 CB 1.347 41 residues pruned to eliminate duplicates Z: 8 12.356 1.787 0.590 0.742 1.000 0.571 CA 1.324 10 residues pruned to eliminate duplicates 6 1.438 1.074 0.683 0.298 0.600 0.400 CA 0.744 ? Z: 6 3.180 1.044 0.750 0.580 1.000 1.000 C 0.721 Z: 14 9.208 1.747 0.447 0.467 0.923 0.615 CA 1.132 12 residues pruned to eliminate duplicates Z: 56 23.251 1.752 0.505 0.563 0.891 0.673 CB 1.256 56 residues pruned to eliminate duplicates Z: 13 8.343 1.517 0.248 0.902 1.000 1.000 CB 0.907 13 residues pruned to eliminate duplicates Z: 6 3.357 1.431 0.154 0.628 0.800 0.800 N 1.007 Z: 9 6.545 1.447 0.645 0.634 0.875 0.625 CB 0.980 Z: 15 12.493 1.616 0.592 0.842 1.000 0.857 CA 0.967 15 residues pruned to eliminate duplicates Z: 9 6.848 1.647 0.326 0.640 0.875 0.625 CB 1.112 9 residues pruned to eliminate duplicates Z: 8 3.569 1.483 -0.157 0.637 1.000 0.286 CB 0.950 Z: 47 28.134 1.862 0.675 0.636 0.957 0.565 CB 1.224 47 residues pruned to eliminate duplicates Z: 10 2.991 1.429 0.333 0.458 1.000 0.667 CB 0.547 9 residues pruned to eliminate duplicates Z: 7 9.159 1.802 0.790 0.587 1.000 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 9 7.534 1.644 0.473 0.774 1.000 0.625 CA 0.863 9 residues pruned to eliminate duplicates 6 1.600 1.650 0.009 0.464 0.600 0.600 CB 0.743 ? Z: 42 27.866 1.843 0.490 0.698 0.976 0.756 CA 1.356 57 residues pruned to eliminate duplicates Z: 7 8.926 1.427 0.750 0.841 1.000 0.833 CB 1.088 7 residues pruned to eliminate duplicates Z: 8 6.001 1.572 0.253 0.627 0.857 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 17 8.220 1.663 0.361 0.467 0.750 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 12 6.274 1.518 0.212 0.513 0.909 0.545 N 1.116 12 residues pruned to eliminate duplicates Z: 8 9.881 1.715 0.457 0.658 1.000 0.429 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 6.400 1.371 0.593 0.741 1.000 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 8 11.592 1.797 0.508 0.734 1.000 0.714 CA 1.311 8 residues pruned to eliminate duplicates Z: 27 19.851 1.853 0.691 0.674 0.923 0.615 CA 1.147 37 residues pruned to eliminate duplicates Z: 14 13.405 1.652 0.636 0.852 1.000 0.692 CB 1.018 14 residues pruned to eliminate duplicates Z: 9 4.502 1.294 0.146 0.836 1.000 0.750 CB 0.803 7 residues pruned to eliminate duplicates Z: 17 13.837 1.739 0.525 0.910 1.000 0.875 CA 0.925 17 residues pruned to eliminate duplicates Z: 17 15.873 1.767 0.786 0.524 0.938 0.625 CA 1.311 21 residues pruned to eliminate duplicates Z: 6 5.517 1.663 0.936 0.819 1.000 1.000 CB 0.581 Z: 6 3.395 1.592 -0.091 0.760 1.000 1.000 CB 0.833 6 residues pruned to eliminate duplicates Z: 14 6.034 1.570 0.229 0.613 0.923 0.615 CA 0.844 14 residues pruned to eliminate duplicates Z: 7 10.503 1.742 0.397 0.819 1.000 0.833 CA 1.335 7 residues pruned to eliminate duplicates Z: 42 30.962 1.879 0.765 0.656 0.951 0.537 CB 1.326 42 residues pruned to eliminate duplicates Z: 8 2.875 1.490 0.055 0.219 0.857 0.286 CB 1.121 Z: 11 4.294 1.576 0.312 0.409 0.800 0.600 CB 0.903 8 residues pruned to eliminate duplicates Z: 17 11.194 1.786 0.601 0.714 0.750 0.500 CA 1.075 17 residues pruned to eliminate duplicates Z: 77 33.414 1.846 0.673 0.598 0.895 0.513 CB 1.263 77 residues pruned to eliminate duplicates Z: 6 3.928 1.485 0.738 0.388 0.600 0.600 C 1.277 Z: 13 8.560 1.673 0.273 0.746 0.917 0.750 CA 1.016 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.169 1.439 0.153 0.382 1.000 0.800 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 5.991 1.594 0.133 0.643 1.000 0.600 N 1.298 5 residues pruned to eliminate duplicates Z: 13 8.357 1.586 0.369 0.899 1.000 0.750 CA 0.794 12 residues pruned to eliminate duplicates Z: 17 19.725 1.755 0.908 0.900 1.000 0.750 CA 1.052 17 residues pruned to eliminate duplicates Z: 17 19.472 1.796 0.803 0.892 1.000 0.750 CA 1.080 17 residues pruned to eliminate duplicates Z: 17 19.158 1.788 0.829 0.896 1.000 0.750 CA 1.049 17 residues pruned to eliminate duplicates Z: 18 19.799 1.743 0.859 0.854 1.000 0.882 CA 1.094 18 residues pruned to eliminate duplicates Z: 17 18.699 1.788 0.824 0.798 0.938 0.750 CA 1.178 17 residues pruned to eliminate duplicates Z: 16 15.320 1.798 0.856 0.876 0.933 0.867 CA 0.924 16 residues pruned to eliminate duplicates Z: 13 17.157 1.826 0.823 0.813 0.917 0.750 CA 1.236 13 residues pruned to eliminate duplicates Z: 17 20.448 1.786 0.941 0.794 0.938 0.688 CA 1.216 17 residues pruned to eliminate duplicates Z: 14 18.291 1.850 0.939 0.770 0.846 0.615 CA 1.316 14 residues pruned to eliminate duplicates Z: 13 16.602 1.837 0.902 0.748 0.833 0.667 CA 1.319 13 residues pruned to eliminate duplicates Z: 17 22.693 1.809 0.970 0.806 0.938 0.750 CA 1.301 17 residues pruned to eliminate duplicates Z: 14 19.638 1.832 1.014 0.888 0.923 0.692 CA 1.152 14 residues pruned to eliminate duplicates Z: 21 18.444 1.691 0.805 0.694 0.950 0.500 CA 1.191 21 residues pruned to eliminate duplicates Z: 20 21.444 1.682 0.950 0.807 1.000 0.579 CA 1.148 20 residues pruned to eliminate duplicates Z: 16 18.634 1.734 1.235 0.840 0.867 0.733 CA 1.069 16 residues pruned to eliminate duplicates Z: 13 12.406 1.739 0.519 0.554 1.000 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 19 11.529 1.659 0.452 0.502 0.944 0.611 CA 1.192 21 residues pruned to eliminate duplicates Z: 8 12.450 1.739 0.932 0.711 0.857 0.429 CA 1.350 8 residues pruned to eliminate duplicates Z: 14 11.555 1.726 0.615 0.528 0.923 0.615 CB 1.212 14 residues pruned to eliminate duplicates Z: 21 14.274 1.646 0.628 0.530 0.950 0.550 CB 1.217 22 residues pruned to eliminate duplicates Z: 9 16.120 1.740 0.810 0.860 1.000 1.000 CB 1.330 9 residues pruned to eliminate duplicates Z: 27 14.136 1.686 0.793 0.471 0.923 0.577 CB 1.024 27 residues pruned to eliminate duplicates Z: 16 8.849 1.603 0.589 0.467 0.933 0.600 CB 0.994 16 residues pruned to eliminate duplicates Z: 27 11.653 1.775 0.518 0.427 0.962 0.538 CB 0.951 27 residues pruned to eliminate duplicates Z: 20 13.575 1.650 0.582 0.535 0.947 0.632 CB 1.217 20 residues pruned to eliminate duplicates Z: 14 11.434 1.692 0.775 0.434 0.923 0.462 CA 1.224 14 residues pruned to eliminate duplicates Z: 17 14.232 1.687 0.562 0.558 1.000 0.688 CB 1.277 17 residues pruned to eliminate duplicates Z: 19 13.157 1.645 0.599 0.496 1.000 0.667 CB 1.184 19 residues pruned to eliminate duplicates Z: 20 13.852 1.638 0.501 0.555 1.000 0.579 CA 1.225 20 residues pruned to eliminate duplicates Z: 10 6.342 1.270 0.789 0.740 1.000 0.556 CB 0.751 10 residues pruned to eliminate duplicates Z: 8 6.876 1.384 0.863 0.619 1.000 0.571 CB 0.901 8 residues pruned to eliminate duplicates Z: 9 10.011 1.713 0.695 0.673 1.000 0.750 CA 1.039 8 residues pruned to eliminate duplicates Z: 6 3.809 1.351 0.682 0.488 0.800 0.800 N 0.949 6 residues pruned to eliminate duplicates Z: 10 7.879 1.523 0.548 0.618 1.000 0.667 CA 0.997 10 residues pruned to eliminate duplicates Z: 12 8.353 1.541 0.686 0.551 1.000 0.636 CA 0.923 10 residues pruned to eliminate duplicates Z: 9 6.401 1.528 0.732 0.556 0.875 0.625 CB 0.925 Z: 10 5.770 1.437 0.586 0.588 0.889 0.889 CB 0.872 10 residues pruned to eliminate duplicates Z: 17 10.301 1.716 0.523 0.339 0.875 0.500 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 6.573 1.787 0.701 0.423 1.000 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 27 12.676 1.707 0.609 0.429 0.885 0.577 CB 1.102 28 residues pruned to eliminate duplicates Z: 6 3.467 1.358 0.337 0.432 1.000 0.800 CA 0.917 6 residues pruned to eliminate duplicates Z: 16 8.015 1.710 0.568 0.301 0.800 0.333 CB 1.204 16 residues pruned to eliminate duplicates Z: 24 14.456 1.742 0.636 0.399 0.957 0.522 CB 1.231 25 residues pruned to eliminate duplicates Z: 6 3.708 1.411 0.917 0.378 0.800 0.400 CB 0.873 6 residues pruned to eliminate duplicates Z: 13 7.709 1.628 0.508 0.416 0.833 0.500 CB 1.188 13 residues pruned to eliminate duplicates Z: 11 7.307 1.562 0.783 0.556 1.000 0.800 CA 0.786 11 residues pruned to eliminate duplicates Z: 28 14.549 1.691 0.644 0.365 0.926 0.407 CA 1.257 30 residues pruned to eliminate duplicates Z: 6 3.207 1.454 0.441 0.352 1.000 0.800 CA 0.804 6 residues pruned to eliminate duplicates Z: 50 23.019 1.831 0.381 0.552 0.939 0.612 CA 1.317 50 residues pruned to eliminate duplicates Z: 17 13.080 1.860 0.424 0.611 0.875 0.688 CA 1.270 17 residues pruned to eliminate duplicates Z: 36 15.983 1.792 0.536 0.447 0.829 0.543 CB 1.251 36 residues pruned to eliminate duplicates Z: 58 22.340 1.804 0.418 0.532 0.860 0.579 CA 1.304 58 residues pruned to eliminate duplicates Z: 44 26.836 1.891 0.463 0.677 0.930 0.721 CB 1.351 44 residues pruned to eliminate duplicates Z: 46 24.475 1.911 0.378 0.631 0.911 0.644 CB 1.345 46 residues pruned to eliminate duplicates Z: 41 21.193 1.783 0.438 0.631 0.900 0.625 CB 1.283 41 residues pruned to eliminate duplicates Z: 31 22.331 1.945 0.323 0.735 0.967 0.800 CA 1.328 31 residues pruned to eliminate duplicates Z: 33 27.616 1.966 0.442 0.743 0.969 0.719 CB 1.431 33 residues pruned to eliminate duplicates Z: 48 25.345 1.859 0.433 0.654 0.936 0.723 CB 1.284 48 residues pruned to eliminate duplicates Z: 38 23.599 1.830 0.558 0.673 0.973 0.703 CA 1.192 38 residues pruned to eliminate duplicates Z: 44 23.559 1.859 0.541 0.615 0.884 0.605 CB 1.274 44 residues pruned to eliminate duplicates Z: 33 24.431 1.910 0.617 0.685 0.938 0.719 CB 1.259 33 residues pruned to eliminate duplicates Z: 34 25.488 1.885 0.581 0.707 0.970 0.697 CA 1.271 34 residues pruned to eliminate duplicates Z: 36 26.556 1.867 0.718 0.679 0.943 0.686 CB 1.259 36 residues pruned to eliminate duplicates Z: 43 27.418 1.892 0.626 0.640 0.905 0.619 CB 1.334 43 residues pruned to eliminate duplicates Z: 33 25.512 1.866 0.734 0.629 0.938 0.500 CB 1.316 33 residues pruned to eliminate duplicates Z: 32 25.522 1.877 0.697 0.632 0.935 0.548 CB 1.359 32 residues pruned to eliminate duplicates Z: 36 25.262 1.843 0.784 0.641 0.914 0.686 CA 1.245 36 residues pruned to eliminate duplicates Z: 34 24.548 1.895 0.609 0.628 0.939 0.515 CA 1.323 34 residues pruned to eliminate duplicates Z: 36 24.901 1.883 0.613 0.699 0.914 0.686 CA 1.264 36 residues pruned to eliminate duplicates Z: 40 24.771 1.854 0.590 0.636 0.872 0.538 CA 1.358 40 residues pruned to eliminate duplicates Z: 70 34.440 1.839 0.553 0.625 0.971 0.638 CB 1.328 70 residues pruned to eliminate duplicates Z: 67 29.371 1.831 0.462 0.587 0.955 0.652 CB 1.302 67 residues pruned to eliminate duplicates Z: 47 29.143 1.905 0.545 0.626 0.935 0.587 CB 1.387 47 residues pruned to eliminate duplicates Z: 42 22.604 1.785 0.523 0.566 0.902 0.683 CB 1.351 42 residues pruned to eliminate duplicates Z: 49 24.181 1.837 0.580 0.594 0.917 0.625 CB 1.199 49 residues pruned to eliminate duplicates Z: 37 24.080 1.834 0.509 0.551 1.000 0.583 CB 1.380 37 residues pruned to eliminate duplicates Z: 49 33.776 1.868 0.708 0.673 0.979 0.708 CB 1.330 49 residues pruned to eliminate duplicates Z: 15 14.562 1.757 0.603 0.730 0.857 0.571 CA 1.310 15 residues pruned to eliminate duplicates Z: 41 23.681 1.846 0.634 0.656 0.925 0.450 CB 1.161 41 residues pruned to eliminate duplicates Z: 62 32.124 1.865 0.606 0.592 0.918 0.541 CB 1.370 62 residues pruned to eliminate duplicates Z: 62 30.779 1.863 0.633 0.542 0.902 0.557 CB 1.378 62 residues pruned to eliminate duplicates Z: 48 32.679 1.881 0.786 0.647 0.957 0.596 CA 1.292 48 residues pruned to eliminate duplicates Z: 45 22.074 1.808 0.472 0.582 0.864 0.568 CB 1.338 45 residues pruned to eliminate duplicates Z: 46 28.818 1.883 0.658 0.630 0.956 0.622 CB 1.275 46 residues pruned to eliminate duplicates Z: 66 34.410 1.892 0.530 0.612 0.938 0.569 CB 1.412 66 residues pruned to eliminate duplicates Z: 64 28.698 1.847 0.501 0.554 0.952 0.619 CB 1.299 64 residues pruned to eliminate duplicates Z: 20 20.847 1.861 0.687 0.708 0.947 0.737 CB 1.331 20 residues pruned to eliminate duplicates Z: 62 35.107 1.832 0.696 0.615 0.967 0.623 CB 1.341 62 residues pruned to eliminate duplicates Z: 40 21.861 1.849 0.490 0.557 0.897 0.590 CB 1.340 40 residues pruned to eliminate duplicates Z: 47 23.451 1.793 0.574 0.552 0.913 0.609 CB 1.275 80 residues pruned to eliminate duplicates Z: 11 14.704 1.742 0.844 0.634 1.000 0.700 CA 1.276 11 residues pruned to eliminate duplicates Z: 87 35.802 1.839 0.627 0.503 0.953 0.558 CB 1.349 87 residues pruned to eliminate duplicates Z: 39 26.549 1.849 0.636 0.567 0.947 0.579 CA 1.409 39 residues pruned to eliminate duplicates Z: 37 25.291 1.830 0.627 0.579 0.944 0.667 CB 1.389 37 residues pruned to eliminate duplicates Z: 31 12.316 1.709 0.296 0.447 0.900 0.567 CA 1.191 31 residues pruned to eliminate duplicates Z: 69 37.410 1.870 0.710 0.618 0.956 0.529 CB 1.327 69 residues pruned to eliminate duplicates Z: 28 11.674 1.733 0.422 0.403 0.815 0.519 CB 1.240 28 residues pruned to eliminate duplicates Z: 23 15.601 1.812 0.396 0.523 0.909 0.682 CB 1.413 23 residues pruned to eliminate duplicates Z: 46 28.615 1.848 0.618 0.592 0.956 0.600 CB 1.368 46 residues pruned to eliminate duplicates Z: 20 13.110 1.750 0.440 0.462 0.947 0.579 CB 1.310 20 residues pruned to eliminate duplicates Z: 68 31.475 1.855 0.628 0.593 0.925 0.672 CB 1.259 68 residues pruned to eliminate duplicates Z: 28 19.422 1.780 0.588 0.548 0.963 0.556 CB 1.310 28 residues pruned to eliminate duplicates Z: 40 21.502 1.798 0.563 0.528 0.897 0.487 CB 1.328 40 residues pruned to eliminate duplicates Z: 34 19.359 1.855 0.620 0.527 0.879 0.515 CB 1.242 34 residues pruned to eliminate duplicates Z: 69 35.660 1.884 0.607 0.596 0.985 0.544 CB 1.322 69 residues pruned to eliminate duplicates Z: 26 19.470 1.843 0.528 0.591 0.960 0.600 CB 1.320 26 residues pruned to eliminate duplicates Z: 44 30.302 1.864 0.636 0.620 0.977 0.605 CB 1.385 44 residues pruned to eliminate duplicates Z: 9 8.028 1.815 0.469 0.462 0.875 0.250 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 9.648 1.774 0.687 0.566 1.000 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 71 34.891 1.855 0.695 0.627 0.929 0.586 CB 1.267 71 residues pruned to eliminate duplicates Z: 80 30.613 1.808 0.589 0.575 0.911 0.557 CB 1.223 80 residues pruned to eliminate duplicates Z: 30 16.875 1.777 0.457 0.551 0.931 0.517 CB 1.237 30 residues pruned to eliminate duplicates Z: 54 25.557 1.824 0.485 0.574 0.925 0.528 CB 1.306 48 residues pruned to eliminate duplicates Z: 6 3.814 1.718 0.506 0.398 1.000 0.600 CB 0.734 6 residues pruned to eliminate duplicates Z: 31 17.300 1.845 0.525 0.567 0.967 0.633 CB 1.089 31 residues pruned to eliminate duplicates Z: 13 8.008 1.910 0.183 0.415 1.000 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 37 16.800 1.830 0.328 0.545 0.944 0.556 CB 1.167 37 residues pruned to eliminate duplicates Z: 27 18.824 1.871 0.468 0.600 0.962 0.692 CB 1.270 27 residues pruned to eliminate duplicates Z: 15 10.438 1.907 0.256 0.441 1.000 0.500 CB 1.238 15 residues pruned to eliminate duplicates Z: 22 14.950 1.864 0.358 0.646 0.905 0.524 CB 1.243 22 residues pruned to eliminate duplicates Z: 96 35.606 1.855 0.627 0.555 0.874 0.474 CB 1.314 96 residues pruned to eliminate duplicates Z: 94 40.658 1.904 0.621 0.596 0.925 0.527 CB 1.348 94 residues pruned to eliminate duplicates Z: 31 16.556 1.849 0.435 0.556 0.967 0.467 CB 1.115 31 residues pruned to eliminate duplicates Z: 20 18.086 1.961 0.398 0.654 1.000 0.316 CB 1.312 20 residues pruned to eliminate duplicates Z: 21 17.295 1.942 0.446 0.624 0.950 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 87 32.260 1.831 0.686 0.551 0.907 0.419 CB 1.182 87 residues pruned to eliminate duplicates Z: 25 17.017 1.867 0.577 0.547 0.958 0.458 CB 1.175 25 residues pruned to eliminate duplicates Z: 29 19.040 1.848 0.401 0.622 0.964 0.571 CB 1.284 28 residues pruned to eliminate duplicates Z: 17 17.225 1.850 0.747 0.750 0.938 0.562 CA 1.137 17 residues pruned to eliminate duplicates Z: 28 17.578 1.869 0.598 0.584 0.852 0.370 CB 1.227 28 residues pruned to eliminate duplicates Z: 44 15.983 1.722 0.469 0.511 0.907 0.326 CB 1.050 44 residues pruned to eliminate duplicates Z: 48 21.353 1.812 0.535 0.525 0.957 0.553 CB 1.141 39 residues pruned to eliminate duplicates Z: 19 13.382 1.827 0.387 0.611 0.944 0.556 CA 1.185 19 residues pruned to eliminate duplicates Z: 12 6.619 1.628 0.342 0.448 0.818 0.545 CB 1.178 12 residues pruned to eliminate duplicates Z: 25 9.746 1.777 0.165 0.381 0.833 0.333 CB 1.309 25 residues pruned to eliminate duplicates Z: 48 23.459 1.820 0.618 0.514 0.894 0.426 CB 1.282 48 residues pruned to eliminate duplicates Z: 7 3.708 1.629 0.616 0.380 0.667 0.333 CB 0.981 7 residues pruned to eliminate duplicates Z: 10 5.047 1.764 0.318 0.300 0.889 0.444 CB 1.017 11 residues pruned to eliminate duplicates Z: 6 6.216 1.734 0.307 0.412 1.000 0.400 N 1.344 6 residues pruned to eliminate duplicates Z: 41 28.314 1.868 0.721 0.574 0.950 0.550 CB 1.365 16 residues pruned to eliminate duplicates Z: 6 5.368 1.630 0.376 0.574 1.000 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 31 20.071 1.844 0.683 0.596 0.867 0.400 CB 1.243 31 residues pruned to eliminate duplicates Z: 34 25.827 1.859 0.842 0.583 0.970 0.545 CB 1.250 34 residues pruned to eliminate duplicates Z: 18 9.189 1.740 0.531 0.350 0.882 0.471 CB 1.116 18 residues pruned to eliminate duplicates Z: 24 15.590 1.733 0.789 0.604 0.826 0.304 CB 1.150 24 residues pruned to eliminate duplicates Z: 38 22.655 1.813 0.642 0.574 0.892 0.568 CB 1.306 38 residues pruned to eliminate duplicates Z: 43 26.989 1.848 0.691 0.598 0.952 0.619 CB 1.275 43 residues pruned to eliminate duplicates Z: 16 22.224 1.830 0.761 0.881 1.000 0.800 CB 1.289 16 residues pruned to eliminate duplicates Z: 43 26.864 1.856 0.726 0.587 0.881 0.619 CB 1.351 43 residues pruned to eliminate duplicates Z: 28 21.543 1.860 0.848 0.651 0.926 0.519 CB 1.132 28 residues pruned to eliminate duplicates Z: 24 21.154 1.891 0.762 0.662 0.913 0.391 CB 1.248 24 residues pruned to eliminate duplicates Z: 87 33.159 1.837 0.570 0.578 0.884 0.535 CB 1.302 87 residues pruned to eliminate duplicates Z: 61 31.489 1.885 0.575 0.625 0.967 0.700 CA 1.259 61 residues pruned to eliminate duplicates Z: 26 20.884 1.830 0.716 0.592 0.920 0.560 CB 1.324 26 residues pruned to eliminate duplicates Z: 17 14.950 1.931 0.505 0.561 0.938 0.625 CA 1.293 17 residues pruned to eliminate duplicates Z: 22 11.044 1.716 0.497 0.447 0.857 0.619 CB 1.156 22 residues pruned to eliminate duplicates Z: 17 17.136 1.964 0.755 0.582 0.875 0.562 CB 1.314 17 residues pruned to eliminate duplicates Z: 18 17.542 1.925 0.708 0.576 0.882 0.412 CA 1.363 18 residues pruned to eliminate duplicates Z: 10 12.535 1.998 0.710 0.558 0.889 0.667 CA 1.300 10 residues pruned to eliminate duplicates Z: 18 16.374 1.916 0.670 0.558 0.941 0.647 CB 1.247 18 residues pruned to eliminate duplicates Z: 6 4.981 1.656 1.248 0.309 0.800 0.400 CA 0.925 Z: 6 4.981 1.616 0.411 0.364 1.000 0.800 CA 1.131 Z: 10 7.982 1.798 0.504 0.557 0.778 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 12 9.368 1.786 0.314 0.472 0.909 0.727 CB 1.362 12 residues pruned to eliminate duplicates Z: 13 7.700 1.762 0.319 0.368 0.917 0.417 CA 1.201 13 residues pruned to eliminate duplicates Z: 16 7.250 1.661 0.381 0.346 0.933 0.600 CB 1.034 15 residues pruned to eliminate duplicates Z: 7 8.050 1.872 0.362 0.709 0.833 0.667 CA 1.279 7 residues pruned to eliminate duplicates Z: 14 11.720 1.796 0.670 0.434 0.923 0.692 CB 1.257 15 residues pruned to eliminate duplicates Z: 9 6.759 1.693 0.382 0.628 0.875 0.500 CA 1.034 9 residues pruned to eliminate duplicates Z: 13 8.409 1.726 0.445 0.438 0.917 0.500 CB 1.133 12 residues pruned to eliminate duplicates Z: 19 14.050 1.730 0.509 0.726 1.000 0.833 CA 1.035 21 residues pruned to eliminate duplicates Z: 13 11.432 1.636 0.566 0.853 1.000 0.833 CA 0.951 13 residues pruned to eliminate duplicates Z: 21 14.981 1.803 0.466 0.613 0.900 0.550 CA 1.264 20 residues pruned to eliminate duplicates Z: 11 17.068 1.854 0.960 0.848 0.900 0.700 CA 1.225 11 residues pruned to eliminate duplicates Z: 23 16.766 1.689 0.675 0.627 0.909 0.636 CA 1.234 21 residues pruned to eliminate duplicates Z: 11 18.147 1.766 0.948 0.870 1.000 0.700 CA 1.217 11 residues pruned to eliminate duplicates Z: 19 19.898 1.872 0.718 0.636 0.944 0.556 CA 1.360 19 residues pruned to eliminate duplicates Z: 24 15.441 1.763 0.703 0.547 0.870 0.478 CA 1.178 24 residues pruned to eliminate duplicates Z: 12 9.325 1.702 0.714 0.656 0.818 0.273 CA 1.018 12 residues pruned to eliminate duplicates Z: 23 15.396 1.731 0.639 0.529 0.909 0.409 CA 1.236 23 residues pruned to eliminate duplicates Z: 28 15.745 1.840 0.354 0.663 0.926 0.593 CA 1.129 28 residues pruned to eliminate duplicates Z: 19 14.530 1.876 0.360 0.770 0.889 0.722 CA 1.188 19 residues pruned to eliminate duplicates Z: 41 20.153 1.814 0.557 0.576 0.900 0.500 CB 1.165 41 residues pruned to eliminate duplicates Z: 27 15.761 1.852 0.542 0.557 0.962 0.654 CA 1.064 27 residues pruned to eliminate duplicates Z: 27 17.002 1.894 0.475 0.682 0.923 0.731 CA 1.093 27 residues pruned to eliminate duplicates Z: 28 18.101 1.849 0.580 0.636 0.926 0.630 CA 1.133 28 residues pruned to eliminate duplicates Z: 30 15.672 1.819 0.419 0.617 0.897 0.586 CA 1.126 30 residues pruned to eliminate duplicates Z: 28 16.518 1.887 0.403 0.668 0.889 0.778 CA 1.156 28 residues pruned to eliminate duplicates Z: 27 19.333 1.886 0.534 0.672 0.885 0.615 CA 1.264 27 residues pruned to eliminate duplicates Z: 37 21.757 1.838 0.567 0.598 0.917 0.583 CA 1.251 37 residues pruned to eliminate duplicates Z: 27 19.048 1.863 0.547 0.671 0.923 0.615 CA 1.199 27 residues pruned to eliminate duplicates Z: 28 18.569 1.847 0.609 0.662 0.889 0.704 CA 1.164 28 residues pruned to eliminate duplicates Z: 29 18.358 1.848 0.528 0.642 0.929 0.500 CA 1.158 29 residues pruned to eliminate duplicates Z: 26 18.634 1.859 0.620 0.624 0.920 0.680 CA 1.196 26 residues pruned to eliminate duplicates Z: 30 20.389 1.850 0.548 0.659 0.931 0.552 CA 1.225 30 residues pruned to eliminate duplicates Z: 36 20.253 1.839 0.403 0.590 0.971 0.600 CB 1.253 36 residues pruned to eliminate duplicates Z: 14 7.116 1.716 0.324 0.489 0.923 0.462 CA 0.952 14 residues pruned to eliminate duplicates Z: 27 19.672 1.882 0.544 0.691 0.962 0.692 CA 1.160 27 residues pruned to eliminate duplicates Z: 32 21.843 1.847 0.585 0.629 1.000 0.677 CA 1.187 32 residues pruned to eliminate duplicates Z: 38 22.532 1.800 0.703 0.572 0.919 0.486 CB 1.226 24 residues pruned to eliminate duplicates Z: 10 7.283 1.687 0.171 0.807 1.000 0.778 CA 0.940 10 residues pruned to eliminate duplicates Z: 22 12.984 1.788 0.403 0.537 0.952 0.714 CA 1.143 22 residues pruned to eliminate duplicates Z: 13 7.666 1.772 0.349 0.494 0.833 0.583 CA 1.118 13 residues pruned to eliminate duplicates Z: 29 21.247 1.879 0.657 0.656 0.929 0.714 CA 1.201 29 residues pruned to eliminate duplicates Z: 30 20.604 1.841 0.600 0.636 1.000 0.724 CA 1.144 30 residues pruned to eliminate duplicates Z: 6 3.000 1.639 0.359 0.471 0.800 0.800 CA 0.775 6 residues pruned to eliminate duplicates Z: 42 25.104 1.872 0.587 0.680 0.927 0.683 CB 1.207 42 residues pruned to eliminate duplicates Z: 35 20.157 1.822 0.520 0.721 0.941 0.676 CA 1.086 35 residues pruned to eliminate duplicates Z: 19 12.432 1.811 0.667 0.646 1.000 0.778 CB 0.847 19 residues pruned to eliminate duplicates Z: 33 17.282 1.800 0.455 0.551 0.938 0.656 CB 1.184 33 residues pruned to eliminate duplicates Z: 13 5.705 1.839 0.351 0.494 0.917 0.583 CB 0.728 13 residues pruned to eliminate duplicates 7 1.703 1.731 0.322 0.335 1.000 0.667 CB 0.364 ? Z: 13 5.500 1.799 0.550 0.327 0.833 0.583 CB 0.826 13 residues pruned to eliminate duplicates Z: 28 13.007 1.721 0.611 0.420 0.963 0.481 CA 1.019 28 residues pruned to eliminate duplicates Z: 12 8.684 1.934 0.569 0.521 0.909 0.818 CB 0.930 12 residues pruned to eliminate duplicates Z: 12 8.081 1.696 1.242 0.459 0.727 0.455 CB 0.918 12 residues pruned to eliminate duplicates Z: 28 16.385 1.825 0.805 0.466 0.963 0.667 CB 1.029 28 residues pruned to eliminate duplicates Z: 17 7.216 1.790 0.838 0.364 0.812 0.500 CB 0.781 17 residues pruned to eliminate duplicates Z: 9 6.566 1.809 0.854 0.525 0.750 0.625 CB 0.900 9 residues pruned to eliminate duplicates Z: 13 6.681 1.665 0.469 0.455 0.917 0.583 CA 0.901 12 residues pruned to eliminate duplicates Z: 14 8.776 1.668 0.399 0.840 0.923 0.846 CA 0.843 14 residues pruned to eliminate duplicates Z: 12 6.824 1.602 0.426 0.463 0.909 0.455 N 1.029 12 residues pruned to eliminate duplicates Z: 16 11.381 1.667 0.620 0.640 1.000 0.733 CA 0.954 16 residues pruned to eliminate duplicates Z: 13 8.079 1.606 0.840 0.426 0.833 0.333 CA 1.022 11 residues pruned to eliminate duplicates Z: 18 12.804 1.651 0.571 0.731 0.882 0.412 CA 1.102 18 residues pruned to eliminate duplicates Z: 19 11.556 1.647 0.735 0.617 0.944 0.444 CA 0.903 19 residues pruned to eliminate duplicates Z: 25 15.405 1.636 0.743 0.493 0.958 0.458 CA 1.159 21 residues pruned to eliminate duplicates Z: 17 13.562 1.596 0.805 0.842 0.812 0.375 CA 1.080 20 residues pruned to eliminate duplicates Z: 9 8.533 1.636 0.642 0.842 0.875 0.625 CA 0.956 9 residues pruned to eliminate duplicates Z: 15 9.899 1.595 0.798 0.607 0.857 0.643 CB 0.972 15 residues pruned to eliminate duplicates Z: 13 9.328 1.737 0.680 0.629 0.833 0.667 CB 0.981 13 residues pruned to eliminate duplicates Z: 16 11.215 1.653 0.723 0.612 0.867 0.333 CA 1.056 16 residues pruned to eliminate duplicates Z: 15 11.734 1.650 0.854 0.577 0.857 0.357 CB 1.111 16 residues pruned to eliminate duplicates Z: 19 15.564 1.608 1.071 0.696 0.833 0.056 CB 1.105 20 residues pruned to eliminate duplicates Z: 6 4.038 1.614 0.638 0.329 0.800 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 14 5.409 1.557 0.300 0.431 0.846 0.538 CB 0.940 7 residues pruned to eliminate duplicates Z: 7 5.384 1.610 0.362 0.649 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 3.069 1.658 0.031 0.679 0.800 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 7 5.163 1.703 0.330 0.633 0.833 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 5.557 1.674 0.281 0.555 0.857 0.429 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 6.703 1.626 0.255 0.664 1.000 0.714 CB 1.066 9 residues pruned to eliminate duplicates Z: 13 5.932 1.332 0.340 0.676 0.750 0.417 CB 1.088 9 residues pruned to eliminate duplicates Z: 19 12.714 1.707 0.364 0.699 0.944 0.667 CB 1.137 31 residues pruned to eliminate duplicates Z: 9 2.499 1.499 0.217 0.321 0.625 0.375 CB 0.944 4 residues pruned to eliminate duplicates Z: 13 9.683 1.772 0.562 0.887 1.000 0.833 CA 0.728 13 residues pruned to eliminate duplicates Z: 20 11.611 1.730 0.587 0.598 0.842 0.526 CA 1.049 19 residues pruned to eliminate duplicates Z: 11 15.768 1.810 1.229 0.883 0.900 0.700 CA 0.993 11 residues pruned to eliminate duplicates Z: 16 13.310 1.747 0.645 0.631 0.867 0.400 CA 1.220 16 residues pruned to eliminate duplicates Z: 21 15.191 1.712 0.680 0.625 0.950 0.550 CB 1.105 20 residues pruned to eliminate duplicates Z: 12 10.577 1.768 0.679 0.892 0.909 0.636 CB 0.849 12 residues pruned to eliminate duplicates Z: 7 8.253 1.847 0.955 0.687 1.000 0.667 CA 0.786 7 residues pruned to eliminate duplicates Z: 16 11.480 1.690 0.776 0.620 0.867 0.467 CA 1.017 16 residues pruned to eliminate duplicates Z: 16 9.991 1.693 0.620 0.610 0.800 0.467 CA 1.059 16 residues pruned to eliminate duplicates Z: 8 14.401 1.848 0.903 0.798 1.000 1.000 CB 1.192 8 residues pruned to eliminate duplicates Z: 6 5.656 1.513 0.809 0.401 0.800 0.800 CA 1.282 6 residues pruned to eliminate duplicates Z: 10 9.691 1.701 0.494 0.632 0.889 0.667 CB 1.263 9 residues pruned to eliminate duplicates Z: 17 17.377 1.690 0.739 0.778 0.938 0.625 CA 1.234 16 residues pruned to eliminate duplicates Z: 6 5.216 1.853 0.445 0.581 0.600 0.600 CA 1.344 6 residues pruned to eliminate duplicates Z: 16 8.987 1.646 0.502 0.359 0.933 0.333 CA 1.171 15 residues pruned to eliminate duplicates Z: 14 15.945 1.810 0.705 0.786 0.923 0.615 CA 1.207 14 residues pruned to eliminate duplicates Z: 16 16.540 1.753 0.642 0.721 0.933 0.867 CA 1.302 16 residues pruned to eliminate duplicates Z: 13 15.169 1.807 0.635 0.784 1.000 0.750 CA 1.154 13 residues pruned to eliminate duplicates Z: 16 15.175 1.747 0.570 0.725 0.933 0.733 CA 1.249 16 residues pruned to eliminate duplicates Z: 16 19.497 1.762 0.717 0.761 1.000 0.733 CA 1.319 16 residues pruned to eliminate duplicates Z: 14 15.610 1.748 0.717 0.736 0.923 0.769 CA 1.265 14 residues pruned to eliminate duplicates Z: 14 17.995 1.791 0.673 0.846 0.923 0.769 CA 1.341 14 residues pruned to eliminate duplicates Z: 16 20.118 1.767 0.737 0.784 1.000 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 14 22.462 1.840 1.009 0.845 0.923 0.692 CA 1.357 15 residues pruned to eliminate duplicates Z: 17 16.593 1.679 0.912 0.837 0.875 0.625 CA 1.104 16 residues pruned to eliminate duplicates Z: 15 22.126 1.795 0.811 0.860 1.000 0.714 CA 1.337 15 residues pruned to eliminate duplicates Z: 8 7.563 1.695 0.623 0.623 0.857 0.857 CA 1.080 8 residues pruned to eliminate duplicates 393 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 16 D: 12 E: 9 F: 6 G: 18 H: 11 I: 151 J: 18 K: 62 L: 20 M: 6 N: 19 O: 26 CC for partial structure against native data = 35.94 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.290, Contrast = 0.322, Connect. = 0.605 for dens.mod. cycle 1 = 0.288, Contrast = 0.373, Connect. = 0.634 for dens.mod. cycle 2 = 0.289, Contrast = 0.441, Connect. = 0.673 for dens.mod. cycle 3 = 0.289, Contrast = 0.452, Connect. = 0.679 for dens.mod. cycle 4 = 0.289, Contrast = 0.460, Connect. = 0.684 for dens.mod. cycle 5 = 0.289, Contrast = 0.465, Connect. = 0.688 for dens.mod. cycle 6 = 0.289, Contrast = 0.470, Connect. = 0.691 for dens.mod. cycle 7 = 0.289, Contrast = 0.473, Connect. = 0.693 for dens.mod. cycle 8 = 0.289, Contrast = 0.475, Connect. = 0.695 for dens.mod. cycle 9 = 0.289, Contrast = 0.477, Connect. = 0.696 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2268 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 410 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 14.775 1.962 0.205 0.893 0.929 0.643 CB 1.290 B: 16 14.376 1.791 0.788 0.824 0.733 0.467 CB 1.194 C: 16 17.940 1.960 0.279 0.839 1.000 0.800 CB 1.379 15 residues pruned to eliminate duplicates D: 9 16.250 2.001 0.445 0.908 1.000 0.875 CA 1.412 11 residues pruned to eliminate duplicates E: 13 18.767 1.878 0.753 0.812 0.917 0.583 CA 1.368 11 residues pruned to eliminate duplicates F: 10 11.428 1.975 0.683 0.565 0.889 0.778 CA 1.210 G: 16 16.631 1.906 0.383 0.847 0.933 0.733 CA 1.296 16 residues pruned to eliminate duplicates H: 16 14.826 1.716 0.464 0.899 0.933 0.600 CB 1.166 I: 13 22.087 1.933 0.889 0.918 0.917 0.917 CA 1.343 J: 16 16.222 1.792 0.570 0.908 0.933 0.867 CA 1.133 15 residues pruned to eliminate duplicates K: 7 11.372 1.907 0.682 0.675 1.000 0.833 CA 1.231 6 residues pruned to eliminate duplicates L: 16 12.760 1.704 0.269 0.864 1.000 0.533 CB 1.116 16 residues pruned to eliminate duplicates M: 6 5.598 1.917 0.413 0.621 0.800 0.600 CB 1.030 N: 13 14.621 1.869 0.476 0.815 0.917 0.833 CB 1.270 13 residues pruned to eliminate duplicates O: 13 16.119 1.880 0.570 0.792 0.917 0.667 CB 1.331 15 residues pruned to eliminate duplicates P: 13 17.555 1.910 0.530 0.876 0.917 0.750 CA 1.375 13 residues pruned to eliminate duplicates Q: 11 9.616 1.874 0.630 0.474 0.900 0.500 CA 1.135 11 residues pruned to eliminate duplicates R: 7 4.560 1.502 0.201 0.667 0.833 0.833 CB 1.062 7 residues pruned to eliminate duplicates S: 15 18.816 1.987 0.447 0.873 0.929 0.714 CB 1.372 15 residues pruned to eliminate duplicates T: 14 8.141 1.598 0.468 0.323 0.923 0.462 CB 1.268 U: 9 6.259 1.669 0.486 0.656 1.000 0.875 CB 0.772 V: 8 6.816 1.664 0.320 0.915 1.000 1.000 CA 0.829 W: 10 9.398 1.753 0.853 0.545 0.778 0.556 N 1.187 X: 12 9.752 1.684 0.059 0.896 1.000 0.818 CB 1.181 Y: 16 14.836 1.716 0.376 0.849 1.000 0.667 CB 1.203 16 residues pruned to eliminate duplicates Z: 9 13.900 1.825 0.643 0.867 1.000 0.625 CB 1.199 Z: 8 5.235 1.554 0.084 0.507 0.857 0.429 CA 1.360 Z: 13 12.114 1.718 0.436 0.858 1.000 0.667 CA 1.044 13 residues pruned to eliminate duplicates Z: 25 23.328 1.739 0.911 0.696 0.917 0.583 CB 1.307 9 residues pruned to eliminate duplicates Z: 7 10.121 1.782 0.293 0.727 1.000 1.000 N 1.461 Z: 6 6.538 1.833 0.349 0.635 1.000 0.800 CB 1.042 7 residues pruned to eliminate duplicates Z: 17 14.310 1.797 0.355 0.837 0.938 0.750 CA 1.172 Z: 14 16.385 1.880 0.457 0.877 1.000 0.846 CA 1.204 14 residues pruned to eliminate duplicates Z: 17 17.178 1.906 0.313 0.835 0.938 0.750 CA 1.372 17 residues pruned to eliminate duplicates Z: 7 5.935 1.513 0.252 0.742 1.000 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 18 20.652 1.812 0.659 0.792 0.941 0.706 CB 1.370 16 residues pruned to eliminate duplicates Z: 8 6.562 1.644 0.490 0.903 1.000 0.857 CB 0.722 8 residues pruned to eliminate duplicates Z: 9 8.538 1.832 0.793 0.430 0.875 0.750 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 11.792 1.619 0.990 0.772 0.778 0.556 CA 1.233 Z: 7 8.240 1.614 0.842 0.753 1.000 0.667 CB 0.903 Z: 17 9.249 1.787 0.752 0.436 0.938 0.562 CB 0.842 Z: 14 15.713 1.695 0.490 0.843 1.000 0.692 CA 1.285 12 residues pruned to eliminate duplicates Z: 8 11.457 1.714 0.616 0.750 1.000 0.714 N 1.251 Z: 31 9.514 1.559 0.356 0.307 0.833 0.400 CB 1.221 16 residues pruned to eliminate duplicates Z: 7 6.182 1.744 0.357 0.691 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 8 4.621 1.714 0.115 0.581 0.857 0.571 CA 0.987 7 residues pruned to eliminate duplicates Z: 12 11.467 1.680 0.476 0.710 0.909 0.545 CA 1.268 12 residues pruned to eliminate duplicates Z: 10 8.083 1.796 0.537 0.586 0.889 0.667 CA 1.011 Z: 9 11.196 1.720 1.034 0.427 0.875 0.625 CB 1.395 Z: 16 23.684 1.824 0.840 0.903 1.000 0.533 CB 1.299 14 residues pruned to eliminate duplicates Z: 19 13.494 1.628 0.703 0.727 0.833 0.444 CB 1.122 Z: 15 17.641 1.914 0.446 0.874 0.929 0.786 CB 1.336 15 residues pruned to eliminate duplicates Z: 10 7.790 1.704 0.154 0.929 1.000 1.000 CA 0.924 14 residues pruned to eliminate duplicates Z: 13 11.878 1.659 0.236 0.900 1.000 0.750 CA 1.195 13 residues pruned to eliminate duplicates Z: 16 19.307 1.828 0.744 0.809 0.867 0.467 CB 1.379 16 residues pruned to eliminate duplicates Z: 12 10.468 1.710 0.387 0.904 1.000 0.909 CA 0.948 Z: 10 9.058 1.873 0.389 0.806 0.778 0.667 CB 1.143 Z: 8 12.876 1.734 0.584 0.889 1.000 0.857 CA 1.275 8 residues pruned to eliminate duplicates Z: 18 16.372 1.641 0.668 0.868 1.000 0.647 CA 1.061 18 residues pruned to eliminate duplicates Z: 13 14.223 1.887 0.380 0.881 0.917 0.833 CB 1.246 13 residues pruned to eliminate duplicates Z: 33 15.318 1.819 0.450 0.506 0.906 0.562 CB 1.126 10 residues pruned to eliminate duplicates Z: 26 13.054 1.776 0.517 0.467 0.920 0.600 CB 1.090 23 residues pruned to eliminate duplicates Z: 23 12.699 1.657 0.574 0.425 0.909 0.591 CB 1.234 29 residues pruned to eliminate duplicates Z: 14 18.176 1.892 0.670 0.875 0.846 0.615 CB 1.371 14 residues pruned to eliminate duplicates Z: 17 11.631 1.687 0.384 0.801 0.875 0.625 CB 1.094 17 residues pruned to eliminate duplicates Z: 18 14.292 1.591 0.505 0.827 1.000 0.412 CA 1.091 18 residues pruned to eliminate duplicates Z: 9 11.199 1.714 0.462 0.860 0.875 0.875 CA 1.328 9 residues pruned to eliminate duplicates Z: 9 9.803 1.708 0.484 0.896 0.875 0.875 CA 1.119 9 residues pruned to eliminate duplicates Z: 15 14.024 1.774 0.557 0.874 0.929 0.714 CB 1.064 15 residues pruned to eliminate duplicates Z: 18 12.340 1.601 0.241 0.889 1.000 0.765 CB 1.084 18 residues pruned to eliminate duplicates Z: 7 12.184 1.773 0.709 0.822 1.000 1.000 CA 1.242 7 residues pruned to eliminate duplicates Z: 15 17.946 1.944 0.536 0.874 0.929 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 12 8.572 1.515 0.351 0.821 0.909 0.727 CB 1.052 Z: 16 17.968 1.782 0.836 0.898 1.000 0.867 CA 1.015 8 residues pruned to eliminate duplicates Z: 21 9.230 1.676 0.410 0.577 0.850 0.550 CA 0.953 12 residues pruned to eliminate duplicates Z: 21 9.194 1.588 0.344 0.437 0.850 0.550 CB 1.210 21 residues pruned to eliminate duplicates Z: 12 14.468 1.740 0.606 0.777 0.909 0.545 CA 1.345 Z: 10 8.636 1.631 0.434 0.869 0.889 0.889 CA 1.011 10 residues pruned to eliminate duplicates Z: 17 18.656 1.798 0.584 0.854 1.000 0.688 CB 1.209 17 residues pruned to eliminate duplicates Z: 12 17.831 1.775 1.032 0.916 1.000 1.000 CA 1.053 9 residues pruned to eliminate duplicates Z: 16 21.626 1.808 0.699 0.836 1.000 0.600 CA 1.361 16 residues pruned to eliminate duplicates Z: 12 20.810 1.753 0.969 0.912 1.000 0.455 CB 1.288 14 residues pruned to eliminate duplicates Z: 12 12.298 1.776 0.448 0.884 1.000 1.000 CA 1.041 12 residues pruned to eliminate duplicates Z: 20 14.195 1.579 0.841 0.846 0.895 0.526 CB 0.930 18 residues pruned to eliminate duplicates Z: 15 20.143 1.771 0.861 0.831 1.000 0.571 CA 1.227 15 residues pruned to eliminate duplicates Z: 31 11.834 1.725 0.282 0.411 0.900 0.367 CB 1.191 30 residues pruned to eliminate duplicates Z: 13 19.806 1.762 0.979 0.849 1.000 0.417 CA 1.215 13 residues pruned to eliminate duplicates Z: 15 12.025 1.707 0.156 0.805 1.000 0.786 CA 1.249 15 residues pruned to eliminate duplicates Z: 13 11.214 1.703 0.261 0.814 0.917 0.750 CB 1.251 13 residues pruned to eliminate duplicates Z: 47 18.778 1.781 0.548 0.527 0.804 0.500 CB 1.216 30 residues pruned to eliminate duplicates Z: 17 16.136 1.632 0.729 0.848 0.938 0.438 CA 1.131 19 residues pruned to eliminate duplicates Z: 6 7.986 1.972 0.251 0.731 1.000 0.800 CB 1.176 5 residues pruned to eliminate duplicates Z: 9 6.257 1.409 1.073 0.417 0.750 0.500 O 1.100 Z: 16 21.032 1.732 0.979 0.903 1.000 0.400 CA 1.129 17 residues pruned to eliminate duplicates Z: 13 13.328 1.664 0.616 0.798 1.000 0.750 CA 1.103 13 residues pruned to eliminate duplicates Z: 36 16.869 1.760 0.667 0.486 0.857 0.486 CB 1.149 34 residues pruned to eliminate duplicates Z: 8 12.836 1.823 0.392 0.866 1.000 1.000 CB 1.400 8 residues pruned to eliminate duplicates Z: 10 10.482 1.765 0.921 0.887 0.889 0.778 CB 0.836 12 residues pruned to eliminate duplicates Z: 7 8.354 1.549 0.880 0.788 1.000 0.667 CB 0.909 7 residues pruned to eliminate duplicates Z: 9 3.711 1.514 0.258 0.436 0.875 0.625 CB 0.841 9 residues pruned to eliminate duplicates Z: 15 20.609 1.857 0.718 0.911 1.000 0.857 CA 1.224 15 residues pruned to eliminate duplicates Z: 14 16.674 1.846 0.542 0.831 0.923 0.462 CA 1.322 14 residues pruned to eliminate duplicates Z: 16 18.730 1.770 0.731 0.827 0.933 0.667 CA 1.275 16 residues pruned to eliminate duplicates Z: 8 6.561 1.640 0.642 0.392 0.857 0.571 N 1.204 Z: 16 21.792 1.731 0.851 0.869 1.000 0.667 CA 1.282 16 residues pruned to eliminate duplicates Z: 26 16.391 1.855 0.470 0.611 0.880 0.560 CB 1.230 34 residues pruned to eliminate duplicates Z: 8 6.677 1.552 0.313 0.728 1.000 0.857 CA 1.009 Z: 15 11.608 1.647 0.142 0.916 1.000 0.857 CB 1.165 15 residues pruned to eliminate duplicates Z: 10 11.958 1.799 0.761 0.594 1.000 0.667 CB 1.150 Z: 15 17.862 1.819 0.452 0.859 1.000 0.643 CB 1.330 15 residues pruned to eliminate duplicates Z: 6 4.931 1.528 0.437 0.281 1.000 0.200 O 1.285 6 residues pruned to eliminate duplicates Z: 11 8.313 1.731 0.145 0.901 1.000 1.000 CA 0.947 11 residues pruned to eliminate duplicates Z: 6 2.667 1.661 0.352 0.341 0.600 0.600 CA 1.053 6 residues pruned to eliminate duplicates Z: 15 20.212 1.789 0.938 0.868 0.929 0.643 CA 1.226 15 residues pruned to eliminate duplicates Z: 9 11.283 1.408 0.887 0.872 1.000 0.500 CB 1.094 9 residues pruned to eliminate duplicates 6 1.964 1.357 0.746 0.268 0.600 0.200 CB 0.804 ? Z: 7 3.017 1.625 0.441 0.350 0.833 0.500 CB 0.743 Z: 24 18.881 1.811 0.631 0.643 0.957 0.739 CB 1.219 24 residues pruned to eliminate duplicates Z: 14 10.094 1.654 0.605 0.809 0.923 0.692 CA 0.872 14 residues pruned to eliminate duplicates Z: 7 5.703 1.636 0.492 0.776 0.667 0.667 CA 1.122 7 residues pruned to eliminate duplicates 6 0.670 1.612 0.059 0.298 0.400 0.400 CB 0.550 ? Z: 7 5.483 1.297 1.077 0.673 0.833 0.500 CB 0.850 7 residues pruned to eliminate duplicates Z: 15 10.128 1.604 0.252 0.823 1.000 0.429 CB 1.019 15 residues pruned to eliminate duplicates Z: 7 8.272 1.652 1.167 0.441 0.833 0.333 CA 1.203 7 residues pruned to eliminate duplicates Z: 16 8.717 1.638 0.337 0.905 1.000 0.867 CA 0.731 16 residues pruned to eliminate duplicates Z: 11 10.660 1.713 0.148 0.864 1.000 0.900 CB 1.256 11 residues pruned to eliminate duplicates Z: 18 13.096 1.836 0.344 0.758 0.882 0.588 CA 1.159 18 residues pruned to eliminate duplicates Z: 8 7.183 1.615 0.230 0.688 1.000 0.857 CA 1.150 8 residues pruned to eliminate duplicates Z: 6 5.080 1.388 0.427 0.652 1.000 0.600 C 0.996 Z: 8 5.656 1.725 0.192 0.599 1.000 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 8 8.103 1.600 0.221 0.797 1.000 0.714 N 1.208 8 residues pruned to eliminate duplicates Z: 15 13.197 1.730 0.528 0.814 1.000 0.714 CA 1.015 15 residues pruned to eliminate duplicates Z: 14 17.723 1.836 0.593 0.877 1.000 0.923 CB 1.220 14 residues pruned to eliminate duplicates Z: 12 9.248 1.563 0.397 0.827 1.000 0.545 CA 0.962 12 residues pruned to eliminate duplicates Z: 15 13.513 1.751 0.536 0.734 0.929 0.643 CA 1.172 15 residues pruned to eliminate duplicates Z: 6 2.667 1.606 0.153 0.659 0.800 0.600 CB 0.694 Z: 15 20.808 1.878 0.590 0.927 1.000 0.929 CA 1.305 15 residues pruned to eliminate duplicates Z: 9 4.514 1.461 0.878 0.431 0.750 0.500 CB 0.834 Z: 8 13.334 1.727 0.600 0.843 1.000 0.714 CA 1.359 8 residues pruned to eliminate duplicates Z: 8 4.110 1.666 -0.097 0.818 0.857 0.714 CB 0.914 8 residues pruned to eliminate duplicates Z: 14 7.568 1.611 0.339 0.645 0.846 0.615 CB 1.004 14 residues pruned to eliminate duplicates Z: 8 6.887 1.807 0.263 0.578 1.000 0.571 CA 1.058 16 residues pruned to eliminate duplicates Z: 6 4.069 1.662 0.214 0.556 1.000 0.400 CB 0.854 Z: 7 8.448 1.670 0.468 0.840 1.000 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 8 7.715 1.596 0.592 0.586 1.000 0.714 CB 1.056 9 residues pruned to eliminate duplicates Z: 17 16.684 1.713 0.760 0.913 1.000 0.750 CA 0.979 16 residues pruned to eliminate duplicates Z: 16 8.232 1.723 0.382 0.423 0.733 0.400 CB 1.319 16 residues pruned to eliminate duplicates Z: 8 6.552 1.665 0.585 0.273 1.000 0.429 CB 1.214 8 residues pruned to eliminate duplicates Z: 16 9.535 1.703 0.381 0.761 0.933 0.467 CB 0.889 16 residues pruned to eliminate duplicates Z: 15 13.452 1.660 0.488 0.765 1.000 0.714 CA 1.150 15 residues pruned to eliminate duplicates Z: 9 13.194 1.625 0.672 0.840 1.000 0.750 CA 1.281 9 residues pruned to eliminate duplicates Z: 6 6.527 1.497 0.423 0.775 1.000 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 12 12.606 1.766 0.736 0.885 1.000 0.545 CA 0.895 17 residues pruned to eliminate duplicates Z: 16 12.509 1.801 0.235 0.828 0.933 0.733 CA 1.171 16 residues pruned to eliminate duplicates Z: 12 6.901 1.682 0.297 0.845 1.000 0.455 CA 0.709 12 residues pruned to eliminate duplicates Z: 14 12.471 1.642 0.291 0.849 1.000 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 6 9.182 1.711 0.606 0.634 1.000 0.600 CA 1.317 6 residues pruned to eliminate duplicates Z: 13 4.583 1.353 0.569 0.253 0.833 0.417 CB 0.993 Z: 10 4.091 1.852 -0.012 0.487 1.000 0.667 CB 0.755 10 residues pruned to eliminate duplicates Z: 11 16.974 1.776 0.785 0.863 1.000 0.800 CA 1.243 11 residues pruned to eliminate duplicates Z: 10 3.509 1.342 0.388 0.253 0.778 0.222 CA 1.072 10 residues pruned to eliminate duplicates Z: 8 3.192 1.327 0.418 0.325 0.714 0.571 CA 1.088 Z: 10 16.215 1.689 1.034 0.843 1.000 0.667 CB 1.172 9 residues pruned to eliminate duplicates Z: 11 11.596 1.765 0.361 0.798 0.900 0.700 CA 1.307 11 residues pruned to eliminate duplicates Z: 8 2.029 1.538 0.205 0.266 0.571 0.429 CB 0.946 8 residues pruned to eliminate duplicates Z: 9 7.634 1.694 0.471 0.754 0.625 0.250 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 5.493 1.511 0.477 0.514 0.857 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 8 4.999 1.629 0.376 0.461 0.714 0.286 CA 1.227 8 residues pruned to eliminate duplicates Z: 15 19.044 1.748 0.716 0.849 0.929 0.571 CA 1.355 15 residues pruned to eliminate duplicates Z: 14 12.058 1.704 0.324 0.884 1.000 0.923 CA 1.071 14 residues pruned to eliminate duplicates Z: 10 13.469 1.825 0.827 0.820 0.778 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 10 10.805 1.774 0.753 0.814 0.778 0.667 CB 1.133 10 residues pruned to eliminate duplicates Z: 11 12.762 1.710 0.329 0.816 1.000 0.900 CA 1.349 11 residues pruned to eliminate duplicates Z: 8 11.367 1.818 0.361 0.716 1.000 0.429 CB 1.428 8 residues pruned to eliminate duplicates 6 0.863 1.267 0.514 0.446 0.800 0.600 N 0.266 ? Z: 12 11.981 1.738 0.500 0.843 0.909 0.909 CA 1.135 12 residues pruned to eliminate duplicates Z: 6 5.757 1.487 0.779 0.788 0.800 0.600 CB 0.945 6 residues pruned to eliminate duplicates Z: 19 8.942 1.498 0.017 0.902 0.944 0.778 CA 1.045 19 residues pruned to eliminate duplicates Z: 12 13.713 1.709 0.312 0.873 1.000 0.818 CA 1.343 12 residues pruned to eliminate duplicates Z: 6 2.668 1.403 0.782 0.242 0.800 0.600 N 0.804 Z: 11 10.785 1.607 0.281 0.898 1.000 0.900 CB 1.185 11 residues pruned to eliminate duplicates Z: 15 12.377 1.724 0.121 0.876 1.000 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 12 7.134 1.568 0.124 0.792 0.818 0.636 CA 1.155 12 residues pruned to eliminate duplicates Z: 18 15.167 1.778 0.571 0.617 0.882 0.471 CB 1.336 19 residues pruned to eliminate duplicates Z: 27 13.409 1.799 0.199 0.608 0.923 0.577 CB 1.192 27 residues pruned to eliminate duplicates Z: 9 4.344 1.527 0.381 0.393 0.625 0.250 O 1.305 4 residues pruned to eliminate duplicates Z: 15 12.145 1.702 0.908 0.869 0.857 0.143 CB 0.852 15 residues pruned to eliminate duplicates Z: 10 13.044 1.770 0.674 0.890 1.000 0.667 CA 1.056 10 residues pruned to eliminate duplicates Z: 14 12.220 1.661 0.325 0.845 1.000 0.769 CB 1.145 14 residues pruned to eliminate duplicates Z: 8 12.020 1.609 0.653 0.901 1.000 0.857 CA 1.219 8 residues pruned to eliminate duplicates Z: 7 5.516 1.669 0.640 0.257 0.833 0.333 O 1.305 7 residues pruned to eliminate duplicates Z: 9 7.957 1.653 0.312 0.877 1.000 1.000 CA 0.942 8 residues pruned to eliminate duplicates Z: 11 6.429 1.638 0.547 0.465 0.900 0.800 CA 0.923 11 residues pruned to eliminate duplicates Z: 11 9.653 1.633 0.488 0.642 0.900 0.500 CB 1.222 11 residues pruned to eliminate duplicates 7 1.601 1.526 -0.010 0.294 0.667 0.333 CB 0.817 ? Z: 29 22.791 1.845 0.568 0.680 0.929 0.607 CA 1.358 29 residues pruned to eliminate duplicates Z: 9 8.319 1.734 0.834 0.818 0.875 0.625 CA 0.802 9 residues pruned to eliminate duplicates Z: 7 4.050 1.542 0.410 0.689 0.833 0.667 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 10.860 1.691 0.639 0.701 1.000 0.857 CA 1.234 7 residues pruned to eliminate duplicates Z: 14 5.565 1.488 0.318 0.380 0.923 0.615 CA 0.968 14 residues pruned to eliminate duplicates Z: 13 4.244 1.445 0.335 0.325 0.917 0.500 CB 0.839 Z: 12 7.133 1.378 0.841 0.629 0.909 0.545 N 0.826 12 residues pruned to eliminate duplicates Z: 7 3.537 1.539 0.334 0.404 0.833 0.500 CB 0.934 Z: 9 12.080 1.840 0.337 0.801 1.000 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 15 18.465 1.850 0.825 0.834 0.929 0.357 CB 1.180 15 residues pruned to eliminate duplicates Z: 15 12.679 1.725 0.211 0.899 1.000 0.714 CB 1.159 15 residues pruned to eliminate duplicates Z: 9 4.975 1.788 0.410 0.399 0.750 0.750 CA 1.034 9 residues pruned to eliminate duplicates Z: 17 12.373 1.704 0.584 0.571 0.875 0.688 CA 1.222 17 residues pruned to eliminate duplicates Z: 10 13.970 1.835 0.744 0.846 0.889 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 16 22.629 1.849 0.867 0.855 1.000 0.400 CB 1.249 18 residues pruned to eliminate duplicates Z: 7 4.837 1.428 1.014 0.395 0.833 0.500 CA 0.921 Z: 13 8.084 1.627 0.270 0.778 1.000 0.750 CB 0.884 13 residues pruned to eliminate duplicates Z: 13 11.913 1.826 0.132 0.893 1.000 0.833 CA 1.194 13 residues pruned to eliminate duplicates Z: 14 8.386 1.582 0.547 0.446 0.846 0.385 CB 1.188 7 residues pruned to eliminate duplicates Z: 15 16.543 1.743 0.400 0.866 1.000 0.929 CA 1.326 15 residues pruned to eliminate duplicates Z: 14 12.402 1.689 0.332 0.806 1.000 0.846 CA 1.170 14 residues pruned to eliminate duplicates Z: 7 7.700 1.665 0.145 0.763 1.000 1.000 N 1.306 6 residues pruned to eliminate duplicates Z: 9 6.533 1.469 0.648 0.502 0.875 0.500 CB 1.088 Z: 7 4.966 1.629 0.790 0.787 0.667 0.500 CB 0.811 7 residues pruned to eliminate duplicates Z: 8 7.153 1.405 0.763 0.602 1.000 0.714 N 0.989 8 residues pruned to eliminate duplicates Z: 9 10.745 1.626 0.728 0.700 1.000 0.625 CA 1.127 8 residues pruned to eliminate duplicates Z: 8 5.235 1.534 0.514 0.493 1.000 0.429 CB 0.858 8 residues pruned to eliminate duplicates Z: 9 7.477 1.681 0.379 0.861 1.000 0.875 CA 0.838 8 residues pruned to eliminate duplicates Z: 11 6.968 1.630 0.853 0.615 0.800 0.400 CB 0.818 11 residues pruned to eliminate duplicates Z: 15 16.607 1.783 0.620 0.926 1.000 1.000 CA 1.077 15 residues pruned to eliminate duplicates Z: 10 6.893 1.590 0.178 0.683 0.889 0.667 CA 1.166 8 residues pruned to eliminate duplicates Z: 6 2.047 1.347 0.297 0.164 0.800 0.600 C 0.986 Z: 38 18.135 1.782 0.590 0.461 0.892 0.514 CB 1.227 32 residues pruned to eliminate duplicates Z: 13 9.930 1.726 0.572 0.819 0.833 0.583 CA 0.962 13 residues pruned to eliminate duplicates Z: 7 3.914 1.569 1.211 0.297 0.667 0.500 CB 0.867 Z: 16 20.007 1.870 0.591 0.874 1.000 0.800 CA 1.264 16 residues pruned to eliminate duplicates Z: 6 2.249 1.192 0.600 0.300 0.800 0.400 CA 0.824 Using tripeptides from previous cycle as seeds Z: 6 3.635 1.329 0.454 0.394 1.000 0.800 CA 0.941 6 residues pruned to eliminate duplicates Z: 10 10.717 1.751 0.558 0.578 0.889 0.667 CA 1.367 11 residues pruned to eliminate duplicates Z: 6 4.062 1.472 0.576 0.424 0.800 0.400 CA 1.060 4 residues pruned to eliminate duplicates Z: 7 4.148 1.698 0.044 0.811 1.000 0.667 CB 0.728 7 residues pruned to eliminate duplicates Z: 15 12.735 1.725 0.188 0.897 1.000 0.714 CB 1.188 15 residues pruned to eliminate duplicates Z: 9 3.660 1.610 -0.219 0.547 1.000 0.625 CB 0.983 9 residues pruned to eliminate duplicates Z: 14 8.567 1.666 -0.070 0.903 0.923 0.769 CA 1.184 14 residues pruned to eliminate duplicates Z: 11 10.283 1.748 0.469 0.721 1.000 0.600 CB 1.037 11 residues pruned to eliminate duplicates Z: 14 12.066 1.740 0.327 0.807 0.923 0.462 CB 1.201 14 residues pruned to eliminate duplicates Z: 13 9.432 1.712 0.423 0.662 0.833 0.333 CB 1.154 13 residues pruned to eliminate duplicates Z: 14 11.651 1.726 0.357 0.868 0.923 0.462 CB 1.093 14 residues pruned to eliminate duplicates Z: 13 9.280 1.706 0.404 0.789 0.750 0.417 CB 1.157 13 residues pruned to eliminate duplicates Z: 15 16.138 1.750 0.497 0.826 1.000 0.643 CB 1.241 15 residues pruned to eliminate duplicates Z: 16 12.591 1.692 0.464 0.773 0.933 0.467 CB 1.105 16 residues pruned to eliminate duplicates Z: 15 17.370 1.695 0.786 0.857 1.000 0.571 CB 1.130 15 residues pruned to eliminate duplicates Z: 15 14.359 1.748 0.341 0.868 1.000 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 16.738 1.695 0.798 0.894 0.929 0.571 CB 1.134 15 residues pruned to eliminate duplicates Z: 15 10.521 1.678 0.424 0.784 1.000 0.857 CA 0.917 15 residues pruned to eliminate duplicates Z: 12 10.021 1.747 0.330 0.902 1.000 0.909 CA 0.928 12 residues pruned to eliminate duplicates Z: 12 11.730 1.769 0.603 0.861 0.909 0.909 CA 1.008 12 residues pruned to eliminate duplicates Z: 13 12.917 1.737 0.383 0.899 1.000 0.833 CA 1.110 13 residues pruned to eliminate duplicates Z: 11 9.299 1.774 0.502 0.879 0.900 0.800 CA 0.889 11 residues pruned to eliminate duplicates Z: 16 13.141 1.674 0.637 0.763 0.933 0.800 CA 1.050 13 residues pruned to eliminate duplicates Z: 14 13.907 1.685 0.651 0.864 1.000 0.769 CA 1.017 14 residues pruned to eliminate duplicates Z: 13 12.388 1.776 0.541 0.766 1.000 0.667 CA 1.032 13 residues pruned to eliminate duplicates Z: 18 9.809 1.595 0.439 0.716 0.941 0.824 CA 0.906 18 residues pruned to eliminate duplicates Z: 13 12.152 1.749 0.580 0.888 1.000 0.833 CA 0.914 13 residues pruned to eliminate duplicates Z: 21 6.953 1.445 0.178 0.507 0.800 0.400 CB 1.134 21 residues pruned to eliminate duplicates Z: 10 7.709 1.562 0.086 0.845 1.000 0.778 CB 1.126 10 residues pruned to eliminate duplicates Z: 10 5.308 1.613 0.085 0.735 0.778 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 7 5.011 1.627 0.197 0.823 0.833 0.667 CB 0.953 7 residues pruned to eliminate duplicates Z: 10 5.197 1.616 0.226 0.732 0.778 0.556 CB 0.912 10 residues pruned to eliminate duplicates Z: 11 7.803 1.580 0.250 0.847 1.000 0.500 CB 0.927 11 residues pruned to eliminate duplicates Z: 19 6.152 1.439 0.292 0.482 0.778 0.389 CB 1.022 19 residues pruned to eliminate duplicates Z: 8 3.588 1.572 -0.019 0.477 0.714 0.571 CA 1.259 8 residues pruned to eliminate duplicates Z: 7 3.788 1.527 0.016 0.422 0.833 0.333 O 1.298 7 residues pruned to eliminate duplicates Z: 7 5.193 1.643 0.028 0.564 0.833 0.500 CA 1.416 7 residues pruned to eliminate duplicates Z: 10 3.878 1.378 0.045 0.394 0.889 0.333 N 1.129 10 residues pruned to eliminate duplicates Z: 17 15.192 1.722 0.631 0.883 1.000 0.875 CA 0.978 16 residues pruned to eliminate duplicates Z: 16 8.344 1.652 0.435 0.859 0.933 0.800 CA 0.717 16 residues pruned to eliminate duplicates Z: 16 16.623 1.787 0.883 0.890 0.933 0.667 CA 0.983 17 residues pruned to eliminate duplicates Z: 17 18.761 1.769 0.809 0.893 1.000 0.688 CA 1.052 17 residues pruned to eliminate duplicates Z: 16 15.230 1.750 0.777 0.896 1.000 0.600 CA 0.906 16 residues pruned to eliminate duplicates Z: 17 19.428 1.763 0.769 0.868 1.000 0.750 CB 1.139 16 residues pruned to eliminate duplicates Z: 16 18.791 1.769 0.942 0.905 1.000 0.667 CA 1.005 16 residues pruned to eliminate duplicates Z: 12 13.288 1.654 0.901 0.807 0.909 0.455 CB 1.073 12 residues pruned to eliminate duplicates Z: 15 19.186 1.740 0.930 0.897 0.929 0.643 CA 1.177 15 residues pruned to eliminate duplicates Z: 16 21.231 1.737 0.980 0.847 1.000 0.533 CB 1.184 16 residues pruned to eliminate duplicates Z: 15 21.140 1.809 0.944 0.912 1.000 0.929 CA 1.138 15 residues pruned to eliminate duplicates Z: 16 19.891 1.761 1.037 0.893 1.000 0.600 CA 1.028 16 residues pruned to eliminate duplicates Z: 15 21.998 1.819 1.017 0.917 1.000 0.714 CA 1.131 16 residues pruned to eliminate duplicates Z: 16 20.523 1.734 1.046 0.910 1.000 0.733 CA 1.060 16 residues pruned to eliminate duplicates Z: 13 24.523 1.762 1.236 0.917 1.000 0.500 CB 1.268 12 residues pruned to eliminate duplicates Z: 17 20.731 1.755 0.959 0.906 1.000 0.562 CA 1.072 17 residues pruned to eliminate duplicates Z: 7 2.531 1.511 0.969 0.431 0.833 0.667 CB 0.447 7 residues pruned to eliminate duplicates Z: 12 10.275 1.658 0.725 0.585 1.000 0.545 CB 0.998 11 residues pruned to eliminate duplicates Z: 6 2.466 1.400 0.359 0.717 1.000 0.800 CB 0.476 Z: 6 5.904 1.675 0.516 0.419 1.000 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 12 9.365 1.660 0.704 0.344 0.909 0.364 CB 1.302 12 residues pruned to eliminate duplicates Z: 6 2.767 1.275 0.508 0.385 1.000 0.200 N 0.727 6 residues pruned to eliminate duplicates Z: 30 13.662 1.674 0.588 0.444 0.931 0.655 CB 1.086 52 residues pruned to eliminate duplicates Z: 6 4.441 1.557 0.339 0.367 1.000 0.600 CB 1.099 6 residues pruned to eliminate duplicates Z: 21 11.986 1.664 0.410 0.419 0.900 0.500 CA 1.381 21 residues pruned to eliminate duplicates Z: 17 9.685 1.662 0.531 0.349 0.875 0.438 CB 1.281 17 residues pruned to eliminate duplicates Z: 16 9.130 1.625 0.527 0.400 0.800 0.600 N 1.319 16 residues pruned to eliminate duplicates Z: 24 12.254 1.659 0.490 0.414 0.913 0.652 CB 1.239 25 residues pruned to eliminate duplicates Z: 9 5.699 1.347 0.618 0.554 1.000 0.750 CA 0.877 9 residues pruned to eliminate duplicates Z: 24 12.782 1.749 0.359 0.375 0.913 0.435 CA 1.404 24 residues pruned to eliminate duplicates Z: 43 21.882 1.821 0.391 0.641 0.881 0.619 CA 1.327 43 residues pruned to eliminate duplicates Z: 25 13.726 1.729 0.348 0.459 0.917 0.500 CA 1.368 25 residues pruned to eliminate duplicates Z: 29 20.610 1.878 0.390 0.728 0.964 0.643 CA 1.260 29 residues pruned to eliminate duplicates Z: 32 16.973 1.687 0.566 0.678 0.871 0.645 CB 1.125 32 residues pruned to eliminate duplicates Z: 30 21.128 1.915 0.307 0.710 0.966 0.724 CB 1.343 30 residues pruned to eliminate duplicates Z: 30 21.008 1.882 0.409 0.718 0.931 0.690 CB 1.297 30 residues pruned to eliminate duplicates Z: 33 16.804 1.780 0.372 0.650 0.906 0.688 CA 1.167 33 residues pruned to eliminate duplicates Z: 14 13.666 1.892 0.289 0.813 0.923 0.615 CB 1.282 14 residues pruned to eliminate duplicates Z: 30 19.250 1.817 0.485 0.707 0.897 0.621 CB 1.224 30 residues pruned to eliminate duplicates Z: 30 26.752 1.911 0.656 0.692 0.931 0.621 CB 1.415 30 residues pruned to eliminate duplicates Z: 34 24.598 1.865 0.644 0.652 0.939 0.606 CB 1.291 34 residues pruned to eliminate duplicates Z: 17 18.155 1.982 0.603 0.699 0.875 0.625 CB 1.362 17 residues pruned to eliminate duplicates Z: 33 24.756 1.884 0.534 0.668 0.938 0.562 CB 1.383 33 residues pruned to eliminate duplicates Z: 39 19.578 1.799 0.550 0.624 0.842 0.526 CB 1.202 39 residues pruned to eliminate duplicates Z: 23 13.824 1.811 0.232 0.615 0.955 0.727 CA 1.242 23 residues pruned to eliminate duplicates Z: 33 20.820 1.811 0.574 0.606 0.906 0.625 CB 1.289 33 residues pruned to eliminate duplicates Z: 31 21.495 1.857 0.662 0.610 0.867 0.467 CB 1.323 31 residues pruned to eliminate duplicates Z: 31 21.726 1.859 0.571 0.723 0.933 0.633 CB 1.190 31 residues pruned to eliminate duplicates Z: 19 14.345 1.813 0.421 0.597 0.944 0.722 CA 1.266 19 residues pruned to eliminate duplicates Z: 14 10.475 1.901 0.301 0.466 1.000 0.538 CB 1.215 14 residues pruned to eliminate duplicates Z: 32 18.936 1.812 0.483 0.629 0.871 0.516 CA 1.287 32 residues pruned to eliminate duplicates Z: 31 23.755 1.841 0.645 0.641 0.967 0.533 CB 1.299 31 residues pruned to eliminate duplicates Z: 32 23.342 1.860 0.626 0.686 0.935 0.548 CB 1.249 32 residues pruned to eliminate duplicates Z: 14 11.916 1.783 0.271 0.743 0.923 0.615 CB 1.271 14 residues pruned to eliminate duplicates Z: 16 15.548 1.707 0.711 0.646 0.933 0.600 CB 1.285 16 residues pruned to eliminate duplicates Z: 42 25.771 1.847 0.604 0.646 0.927 0.610 CB 1.279 42 residues pruned to eliminate duplicates Z: 34 21.725 1.885 0.579 0.660 0.879 0.606 CB 1.246 34 residues pruned to eliminate duplicates Z: 20 16.343 1.855 0.383 0.676 0.947 0.526 CB 1.312 20 residues pruned to eliminate duplicates Z: 17 15.712 1.835 0.515 0.672 0.875 0.688 CB 1.378 17 residues pruned to eliminate duplicates Z: 28 14.135 1.712 0.460 0.460 0.889 0.519 CB 1.275 28 residues pruned to eliminate duplicates Z: 26 15.367 1.790 0.470 0.609 0.920 0.600 CB 1.145 26 residues pruned to eliminate duplicates Z: 38 26.099 1.847 0.620 0.630 1.000 0.541 CB 1.269 55 residues pruned to eliminate duplicates Z: 11 8.526 1.635 0.463 0.664 0.800 0.400 CA 1.210 11 residues pruned to eliminate duplicates Z: 18 14.189 1.760 0.526 0.642 0.882 0.412 CB 1.271 18 residues pruned to eliminate duplicates Z: 33 16.583 1.708 0.432 0.509 0.906 0.562 CA 1.310 67 residues pruned to eliminate duplicates Z: 6 2.958 1.541 0.586 0.441 0.800 0.600 CA 0.719 6 residues pruned to eliminate duplicates Z: 53 29.218 1.859 0.609 0.604 0.923 0.596 CB 1.329 53 residues pruned to eliminate duplicates Z: 61 26.200 1.828 0.548 0.592 0.900 0.583 CB 1.217 61 residues pruned to eliminate duplicates Z: 31 16.951 1.779 0.488 0.491 0.933 0.733 CB 1.264 31 residues pruned to eliminate duplicates Z: 29 20.491 1.761 0.675 0.577 0.929 0.643 CB 1.312 29 residues pruned to eliminate duplicates Z: 40 26.462 1.807 0.594 0.616 0.949 0.667 CB 1.390 40 residues pruned to eliminate duplicates Z: 18 12.774 1.728 0.496 0.575 0.824 0.647 CB 1.354 18 residues pruned to eliminate duplicates Z: 63 27.237 1.804 0.548 0.569 0.935 0.532 CB 1.239 63 residues pruned to eliminate duplicates Z: 18 9.967 1.645 0.445 0.322 1.000 0.471 CA 1.237 18 residues pruned to eliminate duplicates Z: 35 14.671 1.684 0.500 0.402 0.882 0.529 CB 1.252 35 residues pruned to eliminate duplicates Z: 63 27.199 1.818 0.602 0.571 0.903 0.484 CB 1.226 63 residues pruned to eliminate duplicates Z: 26 12.651 1.706 0.519 0.443 0.920 0.560 CB 1.125 26 residues pruned to eliminate duplicates Z: 27 11.486 1.661 0.456 0.469 0.885 0.462 CB 1.087 27 residues pruned to eliminate duplicates Z: 16 12.260 1.750 0.375 0.525 0.933 0.533 CA 1.375 16 residues pruned to eliminate duplicates Z: 27 17.711 1.808 0.481 0.590 0.962 0.692 CB 1.237 27 residues pruned to eliminate duplicates Z: 18 12.236 1.747 0.461 0.463 0.941 0.647 CA 1.283 18 residues pruned to eliminate duplicates Z: 13 6.085 1.694 0.165 0.448 0.833 0.417 CB 1.128 13 residues pruned to eliminate duplicates Z: 68 30.564 1.814 0.597 0.610 0.925 0.582 CB 1.255 68 residues pruned to eliminate duplicates Z: 40 20.853 1.789 0.497 0.580 0.872 0.590 CB 1.325 40 residues pruned to eliminate duplicates Z: 24 20.158 1.859 0.528 0.614 0.957 0.696 CB 1.389 24 residues pruned to eliminate duplicates Z: 24 18.879 1.809 0.549 0.616 1.000 0.522 CB 1.258 24 residues pruned to eliminate duplicates Z: 40 22.615 1.788 0.579 0.590 0.846 0.513 CB 1.390 40 residues pruned to eliminate duplicates Z: 23 21.210 1.860 0.698 0.633 0.909 0.545 CB 1.391 23 residues pruned to eliminate duplicates Z: 48 27.808 1.828 0.573 0.582 0.957 0.574 CB 1.362 48 residues pruned to eliminate duplicates Z: 26 17.318 1.828 0.445 0.584 0.960 0.640 CB 1.260 26 residues pruned to eliminate duplicates Z: 49 23.539 1.801 0.519 0.566 0.896 0.542 CB 1.301 49 residues pruned to eliminate duplicates Z: 15 7.537 1.779 0.443 0.586 0.786 0.286 CB 0.920 15 residues pruned to eliminate duplicates Z: 59 21.719 1.769 0.460 0.538 0.897 0.517 CB 1.187 59 residues pruned to eliminate duplicates Z: 58 22.128 1.789 0.483 0.550 0.895 0.509 CB 1.176 58 residues pruned to eliminate duplicates Z: 48 22.007 1.831 0.435 0.563 0.957 0.638 CB 1.200 48 residues pruned to eliminate duplicates Z: 31 15.712 1.863 0.357 0.569 0.900 0.467 CB 1.179 31 residues pruned to eliminate duplicates Z: 13 8.630 1.844 0.320 0.370 0.917 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 12 8.168 1.903 0.220 0.449 0.909 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 37 17.256 1.831 0.469 0.540 0.889 0.361 CB 1.157 37 residues pruned to eliminate duplicates Z: 12 6.403 1.920 0.016 0.425 0.909 0.364 CB 1.177 12 residues pruned to eliminate duplicates Z: 26 17.880 1.849 0.372 0.641 0.960 0.480 CA 1.286 26 residues pruned to eliminate duplicates Z: 21 13.936 1.876 0.222 0.680 1.000 0.500 CB 1.153 21 residues pruned to eliminate duplicates Z: 22 14.159 1.838 0.364 0.566 0.952 0.429 CA 1.214 22 residues pruned to eliminate duplicates Z: 42 20.076 1.810 0.492 0.548 0.878 0.488 CB 1.261 42 residues pruned to eliminate duplicates Z: 59 23.548 1.775 0.436 0.569 0.931 0.638 CB 1.219 59 residues pruned to eliminate duplicates Z: 31 15.207 1.854 0.338 0.572 0.900 0.567 CB 1.159 31 residues pruned to eliminate duplicates Z: 53 22.274 1.824 0.418 0.541 0.942 0.500 CB 1.218 53 residues pruned to eliminate duplicates Z: 25 15.142 1.818 0.450 0.568 0.875 0.500 CB 1.254 25 residues pruned to eliminate duplicates Z: 46 20.478 1.786 0.435 0.524 0.889 0.511 CA 1.309 46 residues pruned to eliminate duplicates Z: 37 16.229 1.843 0.363 0.532 0.861 0.583 CB 1.212 37 residues pruned to eliminate duplicates Z: 19 14.982 1.816 0.439 0.712 0.944 0.611 CA 1.180 19 residues pruned to eliminate duplicates Z: 52 25.077 1.815 0.560 0.568 0.941 0.529 CB 1.234 55 residues pruned to eliminate duplicates Z: 15 15.349 1.721 0.795 0.821 0.929 0.714 CB 1.082 15 residues pruned to eliminate duplicates Z: 26 19.011 1.840 0.557 0.630 0.960 0.480 CA 1.223 25 residues pruned to eliminate duplicates Z: 17 15.229 1.801 0.671 0.766 0.938 0.312 CA 1.066 17 residues pruned to eliminate duplicates Z: 18 5.020 1.725 0.359 0.333 0.647 0.353 CB 0.964 18 residues pruned to eliminate duplicates Z: 13 5.360 1.643 0.378 0.367 0.667 0.333 CB 1.183 12 residues pruned to eliminate duplicates Z: 6 4.786 1.749 0.424 0.277 0.800 0.400 O 1.382 Z: 7 2.285 1.552 0.209 0.147 0.667 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 7.330 1.867 0.210 0.370 1.000 0.714 CB 1.409 6 residues pruned to eliminate duplicates Z: 6 3.722 1.647 0.385 0.405 0.800 0.200 CB 1.007 6 residues pruned to eliminate duplicates Z: 20 17.865 1.852 0.703 0.697 0.789 0.316 CA 1.374 3 residues pruned to eliminate duplicates Z: 17 18.304 1.806 0.566 0.736 0.938 0.562 CA 1.397 17 residues pruned to eliminate duplicates Z: 14 18.347 1.895 0.582 0.849 0.923 0.692 CB 1.364 14 residues pruned to eliminate duplicates Z: 63 25.860 1.832 0.436 0.575 0.887 0.484 CB 1.310 63 residues pruned to eliminate duplicates Z: 16 17.405 1.823 0.526 0.875 0.933 0.533 CA 1.258 16 residues pruned to eliminate duplicates Z: 14 17.413 1.889 0.410 0.879 1.000 0.846 CB 1.315 14 residues pruned to eliminate duplicates Z: 21 13.925 1.793 0.475 0.466 0.900 0.650 CB 1.354 21 residues pruned to eliminate duplicates Z: 17 18.908 1.855 0.626 0.721 0.938 0.562 CA 1.369 17 residues pruned to eliminate duplicates Z: 21 16.548 1.866 0.592 0.629 0.850 0.650 CB 1.299 21 residues pruned to eliminate duplicates Z: 26 20.004 1.842 0.636 0.622 0.840 0.520 CB 1.408 26 residues pruned to eliminate duplicates Z: 28 24.761 1.891 0.795 0.589 0.963 0.519 CB 1.338 18 residues pruned to eliminate duplicates Z: 15 18.695 1.862 0.485 0.880 1.000 0.857 CA 1.309 15 residues pruned to eliminate duplicates Z: 13 15.826 1.970 0.665 0.549 0.917 0.500 CA 1.448 13 residues pruned to eliminate duplicates Z: 8 7.295 1.816 0.511 0.476 0.714 0.429 CA 1.441 8 residues pruned to eliminate duplicates Z: 22 11.883 1.664 0.407 0.537 0.857 0.381 CB 1.245 22 residues pruned to eliminate duplicates Z: 14 11.528 1.817 0.464 0.516 0.923 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 17 16.965 1.912 0.625 0.536 0.938 0.562 CB 1.404 17 residues pruned to eliminate duplicates Z: 6 2.574 1.515 1.024 0.247 0.600 0.200 CA 0.837 Z: 7 11.506 1.835 0.373 0.772 1.000 1.000 CA 1.465 7 residues pruned to eliminate duplicates Z: 8 7.937 1.696 0.255 0.734 1.000 1.000 CA 1.142 8 residues pruned to eliminate duplicates Z: 10 8.729 1.674 0.331 0.588 1.000 0.778 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 6.180 1.659 0.374 0.615 0.750 0.375 CA 1.146 9 residues pruned to eliminate duplicates Z: 27 13.123 1.764 0.644 0.404 0.885 0.615 CB 1.110 34 residues pruned to eliminate duplicates Z: 18 18.412 1.789 0.535 0.742 1.000 0.824 CA 1.309 18 residues pruned to eliminate duplicates Z: 12 8.398 1.699 0.367 0.393 1.000 0.545 CA 1.220 12 residues pruned to eliminate duplicates Z: 14 6.928 1.774 0.415 0.408 0.769 0.615 CB 1.095 14 residues pruned to eliminate duplicates Z: 19 15.896 1.800 0.453 0.680 0.944 0.667 CA 1.286 19 residues pruned to eliminate duplicates Z: 18 15.822 1.769 0.629 0.668 0.941 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 9 18.935 1.829 1.016 0.839 1.000 0.625 CB 1.356 10 residues pruned to eliminate duplicates Z: 11 21.286 1.834 1.090 0.855 1.000 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 12 17.126 1.732 0.761 0.820 1.000 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 7.526 1.576 1.083 0.636 0.625 0.500 C 1.142 9 residues pruned to eliminate duplicates Z: 10 15.214 1.729 0.869 0.764 1.000 0.556 CA 1.242 9 residues pruned to eliminate duplicates Z: 10 19.612 1.781 1.031 0.846 1.000 0.667 CB 1.343 11 residues pruned to eliminate duplicates Z: 17 18.374 1.806 0.496 0.864 1.000 0.688 CA 1.246 16 residues pruned to eliminate duplicates Z: 15 23.171 1.917 0.846 0.886 0.929 0.714 CB 1.360 14 residues pruned to eliminate duplicates Z: 11 19.971 1.951 0.895 0.883 0.900 0.800 CA 1.373 11 residues pruned to eliminate duplicates Z: 14 18.814 1.898 0.858 0.635 1.000 0.769 CB 1.304 15 residues pruned to eliminate duplicates Z: 12 22.235 1.940 0.703 0.823 1.000 0.636 CA 1.535 12 residues pruned to eliminate duplicates Z: 13 20.631 1.900 0.823 0.862 0.917 0.500 CB 1.377 13 residues pruned to eliminate duplicates Z: 17 15.862 1.780 0.707 0.726 0.875 0.375 CB 1.217 17 residues pruned to eliminate duplicates Z: 13 17.701 1.914 0.753 0.833 0.833 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 32 17.478 1.749 0.466 0.669 0.903 0.677 CA 1.160 33 residues pruned to eliminate duplicates Z: 14 19.349 1.910 0.855 0.840 0.846 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 17 16.810 1.854 0.665 0.724 0.875 0.688 CA 1.270 17 residues pruned to eliminate duplicates Z: 16 16.244 1.853 0.723 0.725 0.933 0.533 CA 1.149 16 residues pruned to eliminate duplicates Z: 16 18.943 1.818 0.927 0.754 0.933 0.600 CA 1.193 17 residues pruned to eliminate duplicates Z: 15 15.286 1.849 0.784 0.726 0.929 0.571 CA 1.088 15 residues pruned to eliminate duplicates Z: 21 7.243 1.675 0.242 0.474 0.950 0.500 CA 0.841 21 residues pruned to eliminate duplicates Z: 34 15.412 1.696 0.399 0.589 0.909 0.545 CA 1.142 34 residues pruned to eliminate duplicates Z: 23 8.236 1.607 0.386 0.453 0.773 0.545 CA 1.070 23 residues pruned to eliminate duplicates Z: 12 5.196 1.727 0.172 0.548 0.818 0.636 CA 0.902 12 residues pruned to eliminate duplicates Z: 11 3.849 1.727 0.199 0.506 0.900 0.700 CA 0.649 11 residues pruned to eliminate duplicates Z: 13 5.138 1.621 0.311 0.447 0.750 0.583 CA 0.983 13 residues pruned to eliminate duplicates Z: 10 5.269 1.768 0.036 0.541 1.000 0.889 CA 0.921 10 residues pruned to eliminate duplicates Z: 22 10.105 1.645 0.437 0.506 0.905 0.524 CA 1.026 22 residues pruned to eliminate duplicates Z: 12 5.292 1.739 0.162 0.538 0.818 0.727 CA 0.930 12 residues pruned to eliminate duplicates Z: 11 4.834 1.743 -0.021 0.506 0.900 0.700 CA 0.990 11 residues pruned to eliminate duplicates Z: 21 8.097 1.646 0.256 0.526 0.800 0.600 CA 1.067 21 residues pruned to eliminate duplicates Z: 20 14.594 1.857 0.633 0.637 0.895 0.684 CB 1.085 20 residues pruned to eliminate duplicates Z: 42 21.568 1.827 0.530 0.671 0.927 0.683 CA 1.110 42 residues pruned to eliminate duplicates Z: 15 6.796 1.650 0.185 0.635 0.929 0.571 CA 0.881 15 residues pruned to eliminate duplicates Z: 26 12.688 1.773 0.416 0.552 0.960 0.600 CB 1.001 26 residues pruned to eliminate duplicates Z: 27 11.580 1.746 0.700 0.383 0.885 0.462 CB 0.980 27 residues pruned to eliminate duplicates Z: 19 6.780 1.681 0.503 0.468 0.667 0.389 CB 0.981 19 residues pruned to eliminate duplicates Z: 12 8.805 1.907 0.475 0.558 1.000 0.364 CB 0.892 12 residues pruned to eliminate duplicates Z: 24 8.445 1.714 0.483 0.368 0.913 0.565 CB 0.874 24 residues pruned to eliminate duplicates Z: 15 7.749 1.792 0.440 0.451 1.000 0.643 CB 0.844 15 residues pruned to eliminate duplicates Z: 27 14.025 1.768 0.635 0.449 0.962 0.577 CB 1.043 27 residues pruned to eliminate duplicates Z: 9 6.407 1.700 0.720 0.475 0.875 0.625 CB 0.908 9 residues pruned to eliminate duplicates Z: 15 8.068 1.838 0.680 0.359 0.857 0.429 CB 0.948 15 residues pruned to eliminate duplicates Z: 8 5.807 1.855 0.737 0.317 0.714 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 11 7.257 1.919 0.509 0.430 0.800 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 10 9.537 1.948 0.717 0.492 0.889 0.778 CB 1.078 10 residues pruned to eliminate duplicates Z: 18 8.309 1.831 0.535 0.399 0.882 0.471 CB 0.904 18 residues pruned to eliminate duplicates Z: 14 10.652 1.734 0.531 0.464 0.923 0.615 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 8.636 1.722 0.433 0.496 0.909 0.636 CA 1.165 12 residues pruned to eliminate duplicates Z: 15 9.721 1.717 0.470 0.467 0.929 0.714 CA 1.147 15 residues pruned to eliminate duplicates Z: 29 13.289 1.779 0.537 0.435 0.929 0.500 CB 1.059 29 residues pruned to eliminate duplicates Z: 16 9.610 1.569 0.487 0.456 1.000 0.667 CA 1.113 16 residues pruned to eliminate duplicates Z: 18 12.445 1.700 0.468 0.588 0.941 0.647 CB 1.181 17 residues pruned to eliminate duplicates Z: 8 14.123 1.566 1.104 0.809 1.000 0.857 CA 1.238 8 residues pruned to eliminate duplicates Z: 14 9.707 1.748 0.436 0.522 0.923 0.615 CB 1.137 20 residues pruned to eliminate duplicates Z: 22 12.035 1.625 0.549 0.500 0.952 0.524 CB 1.096 22 residues pruned to eliminate duplicates Z: 11 9.271 1.687 0.700 0.576 0.900 0.500 CB 1.055 11 residues pruned to eliminate duplicates Z: 10 4.095 1.631 0.429 0.272 0.889 0.333 CB 0.853 10 residues pruned to eliminate duplicates Z: 35 15.289 1.736 0.599 0.496 0.941 0.647 CB 1.008 35 residues pruned to eliminate duplicates Z: 13 4.770 1.539 0.561 0.339 0.833 0.250 CB 0.820 13 residues pruned to eliminate duplicates Z: 12 9.429 1.695 0.720 0.379 0.909 0.364 CB 1.220 12 residues pruned to eliminate duplicates Z: 7 9.297 1.507 0.917 0.767 1.000 0.333 CB 1.037 7 residues pruned to eliminate duplicates Z: 7 8.932 1.685 0.687 0.719 1.000 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 7 9.737 1.577 0.893 0.720 1.000 0.167 CB 1.091 7 residues pruned to eliminate duplicates Z: 10 4.561 1.466 0.902 0.472 0.778 0.333 CB 0.722 9 residues pruned to eliminate duplicates Z: 8 9.358 1.649 0.866 0.725 0.857 0.429 N 1.095 8 residues pruned to eliminate duplicates Z: 16 15.899 1.670 0.699 0.806 0.933 0.800 CA 1.188 17 residues pruned to eliminate duplicates Z: 14 11.452 1.623 0.823 0.779 0.923 0.462 CA 0.909 13 residues pruned to eliminate duplicates Z: 12 12.789 1.691 0.790 0.795 1.000 0.545 CA 0.983 12 residues pruned to eliminate duplicates Z: 13 9.202 1.587 0.578 0.695 0.833 0.500 CA 1.065 12 residues pruned to eliminate duplicates Z: 19 15.143 1.619 0.582 0.785 0.944 0.389 CA 1.149 23 residues pruned to eliminate duplicates Z: 19 16.419 1.622 0.848 0.744 0.944 0.444 CA 1.099 19 residues pruned to eliminate duplicates Z: 14 9.245 1.698 0.642 0.553 0.769 0.308 CB 1.135 14 residues pruned to eliminate duplicates Z: 24 17.478 1.608 0.964 0.544 1.000 0.348 CA 1.104 23 residues pruned to eliminate duplicates Z: 17 12.444 1.589 0.808 0.864 0.750 0.312 CA 1.059 17 residues pruned to eliminate duplicates Z: 15 11.574 1.663 0.779 0.555 0.929 0.500 CB 1.068 16 residues pruned to eliminate duplicates Z: 8 5.699 1.443 0.329 0.767 1.000 0.571 CA 0.886 8 residues pruned to eliminate duplicates Z: 23 12.816 1.638 0.795 0.587 0.773 0.545 N 1.106 23 residues pruned to eliminate duplicates Z: 23 16.435 1.700 0.974 0.557 0.818 0.409 CA 1.208 23 residues pruned to eliminate duplicates Z: 11 4.495 1.621 0.481 0.327 0.800 0.200 CB 0.895 11 residues pruned to eliminate duplicates Z: 14 10.344 1.677 0.668 0.577 0.846 0.538 CA 1.125 14 residues pruned to eliminate duplicates Z: 15 13.793 1.662 0.766 0.606 0.929 0.571 CA 1.222 15 residues pruned to eliminate duplicates Z: 25 15.159 1.630 0.724 0.554 0.875 0.458 CA 1.194 25 residues pruned to eliminate duplicates Z: 9 8.268 1.650 0.534 0.573 1.000 0.500 CA 1.076 9 residues pruned to eliminate duplicates Z: 8 5.767 1.666 0.443 0.559 0.714 0.286 CA 1.198 8 residues pruned to eliminate duplicates Z: 8 6.027 1.615 0.378 0.554 0.857 0.571 CA 1.134 8 residues pruned to eliminate duplicates Z: 12 4.343 1.605 0.487 0.378 0.727 0.455 CB 0.859 12 residues pruned to eliminate duplicates Z: 11 8.534 1.729 0.576 0.438 1.000 0.300 CA 1.056 11 residues pruned to eliminate duplicates Z: 14 6.847 1.582 0.551 0.397 0.846 0.538 CB 1.020 27 residues pruned to eliminate duplicates Z: 7 4.733 1.455 0.430 0.597 0.833 0.667 CA 1.016 7 residues pruned to eliminate duplicates Z: 19 11.765 1.754 0.363 0.684 1.000 0.556 CA 0.980 20 residues pruned to eliminate duplicates Z: 8 6.141 1.588 0.669 0.605 0.857 0.571 CA 0.924 8 residues pruned to eliminate duplicates Z: 11 5.694 1.709 0.406 0.423 0.800 0.200 CA 1.014 11 residues pruned to eliminate duplicates Z: 19 12.237 1.683 0.715 0.652 0.889 0.556 CB 0.976 19 residues pruned to eliminate duplicates Z: 21 14.169 1.695 0.577 0.602 0.950 0.600 CA 1.132 21 residues pruned to eliminate duplicates Z: 17 14.011 1.688 0.722 0.652 0.938 0.688 CA 1.116 17 residues pruned to eliminate duplicates Z: 25 12.594 1.658 0.659 0.497 0.833 0.458 CB 1.125 19 residues pruned to eliminate duplicates Z: 11 12.111 1.788 0.897 0.866 0.900 0.700 CA 0.919 15 residues pruned to eliminate duplicates Z: 11 11.632 1.768 0.686 0.865 1.000 0.600 CB 0.904 11 residues pruned to eliminate duplicates Z: 21 13.053 1.703 0.644 0.583 0.900 0.650 CB 1.069 23 residues pruned to eliminate duplicates Z: 12 10.381 1.676 0.671 0.911 0.909 0.727 CA 0.872 12 residues pruned to eliminate duplicates Z: 8 7.133 1.791 0.641 0.692 0.857 0.857 CB 0.897 8 residues pruned to eliminate duplicates Z: 26 7.844 1.503 0.618 0.347 0.800 0.520 CB 0.953 26 residues pruned to eliminate duplicates Z: 17 10.466 1.574 0.706 0.530 0.812 0.438 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 2.393 1.483 0.140 0.460 0.800 0.400 N 0.824 6 residues pruned to eliminate duplicates Z: 9 4.863 1.517 0.564 0.242 1.000 0.250 N 0.977 9 residues pruned to eliminate duplicates Z: 18 11.706 1.715 0.358 0.661 0.941 0.647 CA 1.116 18 residues pruned to eliminate duplicates Z: 15 15.272 1.797 0.693 0.824 0.929 0.857 CA 1.091 15 residues pruned to eliminate duplicates Z: 25 20.516 1.781 0.660 0.651 0.917 0.750 CA 1.343 29 residues pruned to eliminate duplicates Z: 15 16.149 1.775 0.564 0.830 1.000 0.714 CA 1.169 15 residues pruned to eliminate duplicates Z: 17 19.655 1.809 0.657 0.750 1.000 0.812 CA 1.312 17 residues pruned to eliminate duplicates Z: 17 13.290 1.679 0.660 0.737 0.938 0.562 CA 1.029 17 residues pruned to eliminate duplicates Z: 19 16.200 1.643 0.761 0.692 1.000 0.667 CA 1.107 19 residues pruned to eliminate duplicates Z: 15 18.755 1.795 0.768 0.841 1.000 0.857 CA 1.177 15 residues pruned to eliminate duplicates Z: 18 16.530 1.733 0.755 0.708 0.941 0.647 CA 1.160 18 residues pruned to eliminate duplicates Z: 15 15.919 1.803 0.574 0.776 0.929 0.643 CA 1.265 15 residues pruned to eliminate duplicates Z: 15 18.534 1.800 0.591 0.844 1.000 0.786 CA 1.287 15 residues pruned to eliminate duplicates Z: 18 16.900 1.768 0.776 0.687 0.941 0.647 CA 1.168 18 residues pruned to eliminate duplicates Z: 17 15.045 1.777 0.673 0.737 0.812 0.500 CB 1.258 17 residues pruned to eliminate duplicates Z: 8 13.370 1.745 0.926 0.749 0.857 0.571 CB 1.405 8 residues pruned to eliminate duplicates 377 residues left after pruning, divided into chains as follows: A: 18 B: 7 C: 12 D: 16 E: 20 F: 17 G: 10 H: 150 I: 62 J: 21 K: 19 L: 25 CC for partial structure against native data = 35.30 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.290, Contrast = 0.318, Connect. = 0.600 for dens.mod. cycle 1 = 0.289, Contrast = 0.371, Connect. = 0.632 for dens.mod. cycle 2 = 0.289, Contrast = 0.442, Connect. = 0.678 for dens.mod. cycle 3 = 0.289, Contrast = 0.454, Connect. = 0.683 for dens.mod. cycle 4 = 0.289, Contrast = 0.464, Connect. = 0.688 for dens.mod. cycle 5 = 0.289, Contrast = 0.470, Connect. = 0.691 for dens.mod. cycle 6 = 0.289, Contrast = 0.475, Connect. = 0.693 for dens.mod. cycle 7 = 0.289, Contrast = 0.478, Connect. = 0.696 for dens.mod. cycle 8 = 0.289, Contrast = 0.481, Connect. = 0.697 for dens.mod. cycle 9 = 0.289, Contrast = 0.483, Connect. = 0.698 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.98 - 3.95 - 3.45 - 3.13 - 2.91 - 2.73 - 2.60 - 2.48 - 2.39 - 2.31 0.650 0.673 0.662 0.637 0.635 0.654 0.640 0.616 0.585 0.564 0.848 0.876 0.887 0.868 0.858 0.870 0.850 0.811 0.772 0.747 N 2212 2204 2225 2253 2162 2326 2096 2345 2110 2135 Estimated mean FOM = 0.632 Pseudo-free CC = 67.85 % Best trace (cycle 1 with CC 37.06%) was saved as ./1vkh-2.3-parrot-noncs/1vkh-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.6 - FFTs and peak-searches 6.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 746.2 - Tripeptide search 3837.1 - Chain tracing 0.0 - NCS analysis 12.8 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:14:13 Total time: 4604.44 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 77.19 Used memory is bytes: 20045496