++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:37:18 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 = 0.064, Connect. = 0.435 for dens.mod. cycle 1 = 0.294, Contrast = 0.152, Connect. = 0.494 for dens.mod. cycle 2 = 0.294, Contrast = 0.310, Connect. = 0.620 for dens.mod. cycle 3 = 0.294, Contrast = 0.366, Connect. = 0.654 for dens.mod. cycle 4 = 0.294, Contrast = 0.394, Connect. = 0.669 for dens.mod. cycle 5 = 0.294, Contrast = 0.412, Connect. = 0.678 for dens.mod. cycle 6 = 0.294, Contrast = 0.424, Connect. = 0.684 for dens.mod. cycle 7 = 0.294, Contrast = 0.432, Connect. = 0.688 for dens.mod. cycle 8 = 0.294, Contrast = 0.438, Connect. = 0.691 for dens.mod. cycle 9 = 0.294, Contrast = 0.443, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2062 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 422 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.588 1.823 0.782 0.885 0.800 0.700 CA 1.281 B: 13 18.308 1.853 0.721 0.869 1.000 0.750 CA 1.210 11 residues pruned to eliminate duplicates C: 16 18.127 1.938 0.596 0.851 0.933 0.667 CB 1.200 D: 20 24.011 1.831 0.840 0.920 0.947 0.895 CB 1.216 E: 16 22.459 1.941 0.663 0.871 1.000 0.800 CB 1.310 16 residues pruned to eliminate duplicates F: 8 12.222 1.908 0.744 0.823 0.714 0.714 CA 1.469 G: 21 23.430 1.813 0.786 0.779 0.950 0.500 CB 1.332 8 residues pruned to eliminate duplicates H: 10 11.931 1.612 0.836 0.723 1.000 0.778 CA 1.099 I: 20 25.245 1.818 0.795 0.912 1.000 0.684 CB 1.257 20 residues pruned to eliminate duplicates J: 13 19.571 1.906 0.611 0.854 1.000 0.833 CA 1.359 13 residues pruned to eliminate duplicates K: 10 9.267 1.824 0.317 0.862 1.000 0.778 CA 0.944 L: 7 5.680 1.638 0.460 0.560 0.833 0.500 CB 1.098 M: 26 18.951 1.777 0.793 0.634 1.000 0.600 CB 1.049 N: 7 6.264 1.624 0.445 0.642 1.000 0.667 CB 0.954 7 residues pruned to eliminate duplicates O: 12 23.902 1.864 1.138 0.843 1.000 0.636 CB 1.346 13 residues pruned to eliminate duplicates P: 17 6.232 1.570 0.519 0.266 0.750 0.312 CB 1.137 Q: 26 26.905 1.832 1.089 0.646 0.960 0.520 CA 1.278 R: 21 20.271 1.758 0.733 0.864 0.900 0.800 CA 1.212 21 residues pruned to eliminate duplicates S: 14 17.133 1.765 0.571 0.877 1.000 0.769 CB 1.244 T: 15 20.613 1.938 0.850 0.879 0.857 0.429 CB 1.299 15 residues pruned to eliminate duplicates U: 10 6.787 1.611 0.505 0.532 0.889 0.556 CA 1.017 10 residues pruned to eliminate duplicates V: 12 13.017 1.692 0.532 0.843 0.909 0.364 CB 1.240 12 residues pruned to eliminate duplicates W: 13 20.068 1.921 0.606 0.874 1.000 0.917 CA 1.366 12 residues pruned to eliminate duplicates X: 19 22.579 1.782 0.825 0.880 1.000 0.778 CB 1.185 19 residues pruned to eliminate duplicates Y: 15 16.569 1.892 0.709 0.848 0.929 0.786 CB 1.095 15 residues pruned to eliminate duplicates Z: 9 17.309 1.838 1.172 0.911 1.000 0.500 CB 1.086 10 residues pruned to eliminate duplicates Z: 12 15.511 1.783 0.578 0.832 0.909 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 15 15.675 1.701 0.599 0.861 1.000 0.714 CB 1.131 15 residues pruned to eliminate duplicates Z: 13 15.094 1.750 0.682 0.882 0.917 0.667 CB 1.168 12 residues pruned to eliminate duplicates Z: 12 8.007 1.797 0.698 0.434 0.727 0.545 CB 1.164 Z: 11 12.112 1.814 0.512 0.905 1.000 0.900 CA 0.994 11 residues pruned to eliminate duplicates Z: 17 13.856 1.694 0.711 0.495 1.000 0.625 CA 1.202 3 residues pruned to eliminate duplicates Z: 11 16.389 1.699 0.639 0.926 1.000 0.800 CA 1.305 11 residues pruned to eliminate duplicates Z: 27 18.600 1.790 0.811 0.482 0.923 0.538 CB 1.241 Z: 14 20.478 1.810 0.995 0.882 1.000 0.923 CA 1.138 8 residues pruned to eliminate duplicates Z: 13 12.388 1.655 0.590 0.833 0.917 0.833 CB 1.112 13 residues pruned to eliminate duplicates Z: 16 16.538 1.668 0.943 0.939 1.000 0.600 CA 0.916 Z: 7 11.544 1.868 1.097 0.648 1.000 0.500 CA 1.048 7 residues pruned to eliminate duplicates Z: 21 9.331 1.518 0.584 0.347 0.900 0.600 CB 1.138 13 residues pruned to eliminate duplicates Z: 10 11.652 1.849 0.621 0.781 0.778 0.778 CA 1.300 10 residues pruned to eliminate duplicates Z: 10 12.322 1.664 0.548 0.846 1.000 1.000 CB 1.184 10 residues pruned to eliminate duplicates Z: 11 10.488 1.701 0.599 0.690 1.000 0.700 CA 1.024 Z: 12 14.254 1.637 0.856 0.846 1.000 0.909 CA 1.051 Z: 14 19.343 1.785 1.051 0.905 0.923 0.462 CA 1.130 14 residues pruned to eliminate duplicates Z: 17 11.213 1.673 0.696 0.478 0.938 0.875 CA 1.078 17 residues pruned to eliminate duplicates Z: 13 15.343 1.885 0.500 0.817 0.917 0.667 CA 1.297 13 residues pruned to eliminate duplicates Z: 12 14.429 1.716 0.782 0.836 1.000 0.727 CA 1.064 Z: 12 15.703 1.683 1.048 0.866 0.909 0.727 CA 1.107 12 residues pruned to eliminate duplicates Z: 11 12.081 1.602 0.741 0.727 1.000 0.800 CA 1.116 11 residues pruned to eliminate duplicates Z: 19 20.297 1.821 0.501 0.900 1.000 0.889 CA 1.251 19 residues pruned to eliminate duplicates Z: 22 21.278 1.686 0.640 0.918 0.952 0.952 CB 1.243 22 residues pruned to eliminate duplicates Z: 14 21.825 1.748 1.124 0.916 1.000 0.769 CA 1.152 14 residues pruned to eliminate duplicates Z: 12 12.777 1.793 0.559 0.886 1.000 0.818 CB 0.995 12 residues pruned to eliminate duplicates Z: 16 21.022 1.669 0.863 0.856 1.000 0.533 CA 1.288 Z: 6 3.763 1.728 -0.049 0.690 0.800 0.800 CB 1.076 Z: 10 10.361 1.637 0.809 0.571 0.889 0.556 CB 1.225 6 residues pruned to eliminate duplicates Z: 21 21.508 1.741 0.749 0.883 0.950 0.750 CB 1.202 21 residues pruned to eliminate duplicates Z: 16 7.775 1.647 0.284 0.447 0.867 0.600 CB 1.156 18 residues pruned to eliminate duplicates Z: 15 14.688 1.744 0.991 0.898 0.929 0.571 CA 0.871 16 residues pruned to eliminate duplicates Z: 24 17.025 1.777 0.709 0.627 0.957 0.783 CB 1.085 14 residues pruned to eliminate duplicates Z: 14 20.476 1.772 1.078 0.877 1.000 0.538 CA 1.120 14 residues pruned to eliminate duplicates Z: 13 16.292 1.684 0.702 0.918 1.000 1.000 CA 1.157 13 residues pruned to eliminate duplicates Z: 57 27.720 1.798 0.718 0.586 0.929 0.625 CB 1.189 76 residues pruned to eliminate duplicates Z: 15 19.226 1.843 0.658 0.899 1.000 0.929 CA 1.202 15 residues pruned to eliminate duplicates Z: 13 13.109 1.892 0.359 0.846 0.833 0.667 CA 1.311 13 residues pruned to eliminate duplicates Z: 12 16.529 1.766 0.733 0.822 0.909 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 10 13.527 1.783 0.808 0.915 1.000 0.889 CA 0.989 10 residues pruned to eliminate duplicates Z: 15 24.246 1.838 1.050 0.881 1.000 0.500 CB 1.245 15 residues pruned to eliminate duplicates Z: 7 4.747 1.615 0.307 0.436 0.833 0.500 CB 1.178 Z: 10 14.508 1.747 0.783 0.730 1.000 0.889 CA 1.262 10 residues pruned to eliminate duplicates Z: 12 13.076 1.788 1.084 0.476 1.000 0.545 CB 1.084 12 residues pruned to eliminate duplicates Z: 13 15.866 1.768 0.770 0.843 0.917 0.750 CB 1.188 10 residues pruned to eliminate duplicates Z: 11 16.581 1.795 0.914 0.890 1.000 0.700 CB 1.098 11 residues pruned to eliminate duplicates Z: 14 16.741 1.732 0.751 0.839 1.000 0.846 CA 1.144 14 residues pruned to eliminate duplicates Z: 16 21.907 1.857 0.809 0.887 1.000 0.733 CA 1.214 16 residues pruned to eliminate duplicates Z: 7 6.148 1.554 0.402 0.639 0.833 0.833 CA 1.213 Z: 18 13.519 1.626 0.662 0.728 0.941 0.529 CB 1.050 Z: 14 13.812 1.631 0.547 0.870 1.000 0.923 CA 1.109 14 residues pruned to eliminate duplicates Z: 15 16.353 1.775 0.927 0.921 0.929 0.714 CA 0.968 15 residues pruned to eliminate duplicates Z: 15 12.873 1.713 0.583 0.843 1.000 0.714 CA 0.945 15 residues pruned to eliminate duplicates Z: 16 17.077 1.696 0.924 0.911 1.000 0.667 CA 0.958 16 residues pruned to eliminate duplicates Z: 12 27.155 1.901 1.145 0.923 1.000 0.545 CB 1.411 13 residues pruned to eliminate duplicates Z: 6 3.378 1.760 -0.007 0.678 0.800 0.600 CB 0.917 Z: 9 11.372 1.607 0.671 0.893 1.000 0.875 CA 1.075 Z: 14 13.330 1.916 0.472 0.872 0.846 0.692 CB 1.130 14 residues pruned to eliminate duplicates Z: 10 10.636 1.692 0.673 0.866 0.889 0.778 CA 1.032 10 residues pruned to eliminate duplicates Z: 16 12.066 1.885 0.312 0.815 0.867 0.733 CB 1.105 16 residues pruned to eliminate duplicates Z: 13 17.136 1.880 0.748 0.896 1.000 0.917 CA 1.078 13 residues pruned to eliminate duplicates Z: 8 6.712 1.684 0.484 0.554 1.000 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 7 3.318 1.479 0.568 0.628 0.833 0.667 CB 0.622 Z: 12 16.901 1.802 0.992 0.901 0.909 0.909 CB 1.114 12 residues pruned to eliminate duplicates Z: 11 15.005 1.639 0.898 0.660 1.000 0.900 CA 1.315 11 residues pruned to eliminate duplicates Z: 14 16.635 1.849 0.535 0.848 1.000 0.462 CB 1.206 14 residues pruned to eliminate duplicates Z: 25 14.887 1.752 0.721 0.459 0.833 0.458 CB 1.260 25 residues pruned to eliminate duplicates Z: 22 23.560 1.710 0.673 0.926 1.000 0.857 CB 1.260 22 residues pruned to eliminate duplicates Z: 10 10.672 1.695 0.773 0.911 1.000 0.889 CA 0.839 Z: 12 16.674 1.762 0.766 0.843 0.909 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 6 3.306 1.485 0.436 0.743 0.800 0.600 CA 0.697 Z: 15 11.421 1.715 0.564 0.928 1.000 0.929 CA 0.797 15 residues pruned to eliminate duplicates Z: 10 13.102 1.836 0.913 0.858 0.889 0.889 CB 1.030 10 residues pruned to eliminate duplicates Z: 14 22.796 1.863 0.905 0.909 1.000 0.769 CB 1.264 14 residues pruned to eliminate duplicates Z: 15 25.319 1.850 1.045 0.907 1.000 0.714 CB 1.271 15 residues pruned to eliminate duplicates Z: 6 6.239 1.478 0.797 0.875 1.000 0.800 CB 0.764 Z: 19 22.704 1.856 0.723 0.936 0.944 0.778 CB 1.233 19 residues pruned to eliminate duplicates Z: 14 22.983 1.907 0.977 0.865 1.000 0.769 CA 1.239 14 residues pruned to eliminate duplicates Z: 12 6.971 1.503 0.302 0.466 0.909 0.636 CA 1.223 6 residues pruned to eliminate duplicates Z: 13 16.077 1.672 0.872 0.799 0.833 0.667 CA 1.370 13 residues pruned to eliminate duplicates Z: 12 9.007 1.676 0.505 0.369 0.909 0.545 CB 1.363 12 residues pruned to eliminate duplicates Z: 8 6.879 1.523 0.260 0.674 1.000 0.429 CA 1.155 8 residues pruned to eliminate duplicates Z: 7 7.024 1.647 0.526 0.550 0.833 0.667 CA 1.304 Z: 16 12.597 1.706 0.658 0.484 0.933 0.667 CA 1.252 16 residues pruned to eliminate duplicates Z: 8 7.566 1.530 0.652 0.886 1.000 0.857 CB 0.817 Z: 15 14.507 1.716 0.614 0.833 0.929 0.643 CA 1.131 15 residues pruned to eliminate duplicates Z: 7 5.577 1.350 0.465 0.574 1.000 1.000 CA 1.072 Z: 20 24.118 1.802 0.867 0.911 1.000 0.842 CB 1.165 20 residues pruned to eliminate duplicates Z: 13 11.412 1.899 0.189 0.892 0.917 0.917 CA 1.143 13 residues pruned to eliminate duplicates Z: 6 4.924 1.450 0.163 0.551 1.000 0.400 N 1.243 Z: 12 13.896 1.714 0.659 0.804 1.000 0.818 CA 1.130 12 residues pruned to eliminate duplicates Z: 6 2.447 1.432 -0.144 0.568 1.000 0.600 CB 0.836 Z: 29 10.590 1.534 0.532 0.340 0.821 0.429 CB 1.234 21 residues pruned to eliminate duplicates Z: 7 6.697 1.679 0.838 0.466 0.667 0.667 CA 1.376 7 residues pruned to eliminate duplicates Z: 19 17.764 1.601 0.779 0.749 1.000 0.500 CA 1.177 18 residues pruned to eliminate duplicates Z: 11 9.720 1.613 0.474 0.535 0.900 0.300 CB 1.388 11 residues pruned to eliminate duplicates Z: 6 8.098 1.710 0.636 0.466 1.000 0.800 CB 1.340 6 residues pruned to eliminate duplicates Z: 9 7.008 1.537 0.589 0.478 1.000 0.375 CA 1.038 Z: 6 5.679 1.698 0.297 0.777 1.000 1.000 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 4.688 1.620 0.120 0.613 0.800 0.800 C 1.297 5 residues pruned to eliminate duplicates Z: 8 13.308 1.702 0.676 0.852 1.000 0.857 CA 1.305 8 residues pruned to eliminate duplicates Z: 12 18.851 1.915 0.875 0.916 1.000 0.727 CB 1.117 12 residues pruned to eliminate duplicates Z: 20 20.176 1.870 0.700 0.759 1.000 0.737 CB 1.157 20 residues pruned to eliminate duplicates Z: 18 17.306 1.666 0.742 0.806 0.941 0.588 CB 1.177 19 residues pruned to eliminate duplicates 6 1.509 1.323 -0.191 0.435 1.000 0.800 CB 0.674 ? Z: 35 19.323 1.694 0.822 0.559 0.912 0.676 CA 1.112 35 residues pruned to eliminate duplicates Z: 14 18.204 1.729 0.671 0.853 1.000 0.769 CA 1.292 14 residues pruned to eliminate duplicates Z: 23 15.632 1.688 0.882 0.469 0.909 0.636 CA 1.192 23 residues pruned to eliminate duplicates Z: 7 9.444 1.695 0.468 0.831 1.000 1.000 CA 1.165 Z: 6 3.598 1.638 0.504 0.491 0.800 0.400 CB 0.824 Z: 14 12.231 1.714 0.217 0.907 1.000 0.923 CA 1.156 14 residues pruned to eliminate duplicates Z: 15 17.796 1.744 0.832 0.915 1.000 0.714 CA 1.052 15 residues pruned to eliminate duplicates Z: 31 25.518 1.821 0.841 0.609 0.967 0.600 CA 1.297 33 residues pruned to eliminate duplicates Z: 6 2.228 1.169 0.716 0.298 0.800 0.800 CB 0.778 Z: 11 5.116 1.494 0.247 0.473 0.900 0.300 N 0.991 Z: 6 3.009 1.477 0.308 0.286 1.000 0.400 N 0.886 Z: 42 19.675 1.745 0.433 0.556 0.927 0.732 CB 1.256 42 residues pruned to eliminate duplicates Z: 7 7.243 1.496 0.657 0.639 0.833 0.667 CA 1.257 7 residues pruned to eliminate duplicates 6 1.668 1.418 0.753 0.294 0.600 0.400 CB 0.630 ? Z: 23 17.124 1.793 0.631 0.670 0.955 0.727 CA 1.118 27 residues pruned to eliminate duplicates Z: 8 12.988 1.619 0.843 0.826 1.000 0.857 CB 1.241 8 residues pruned to eliminate duplicates Z: 12 10.261 1.716 0.424 0.902 1.000 1.000 CB 0.903 12 residues pruned to eliminate duplicates Z: 13 16.348 1.723 0.816 0.881 1.000 0.667 CA 1.092 13 residues pruned to eliminate duplicates Z: 10 7.692 1.528 0.609 0.634 0.889 0.667 CA 1.034 9 residues pruned to eliminate duplicates Z: 8 13.644 1.712 0.693 0.889 1.000 1.000 CA 1.281 8 residues pruned to eliminate duplicates Z: 13 10.478 1.526 0.532 0.899 1.000 0.917 CA 0.924 11 residues pruned to eliminate duplicates Z: 17 16.321 1.673 0.859 0.795 0.875 0.500 CB 1.158 18 residues pruned to eliminate duplicates Z: 7 4.662 1.566 0.190 0.747 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates Z: 14 17.636 1.643 0.828 0.865 1.000 0.615 CA 1.194 14 residues pruned to eliminate duplicates Z: 28 21.064 1.800 0.746 0.622 0.963 0.704 CB 1.194 28 residues pruned to eliminate duplicates Z: 16 12.458 1.684 0.578 0.729 0.867 0.467 CB 1.137 16 residues pruned to eliminate duplicates Z: 6 5.571 1.668 0.669 0.747 0.600 0.400 N 1.196 6 residues pruned to eliminate duplicates Z: 16 12.383 1.781 0.265 0.863 0.933 0.733 CA 1.115 16 residues pruned to eliminate duplicates Z: 13 10.555 1.675 0.229 0.804 1.000 0.917 CA 1.135 13 residues pruned to eliminate duplicates Z: 6 7.079 1.437 1.165 0.823 1.000 0.800 CB 0.769 6 residues pruned to eliminate duplicates 6 1.827 1.341 0.513 0.390 0.600 0.400 CB 0.754 ? Z: 7 7.002 1.470 0.795 0.573 0.833 0.500 N 1.212 5 residues pruned to eliminate duplicates Z: 22 12.778 1.670 0.489 0.632 0.952 0.571 CB 1.041 22 residues pruned to eliminate duplicates Z: 9 16.192 1.620 0.871 0.903 1.000 0.875 CA 1.346 9 residues pruned to eliminate duplicates Z: 8 3.327 1.398 0.592 0.213 1.000 0.571 CA 0.792 Z: 18 6.315 1.629 0.323 0.441 0.882 0.412 CB 0.856 13 residues pruned to eliminate duplicates Z: 13 11.208 1.759 0.450 0.926 1.000 0.833 CA 0.890 13 residues pruned to eliminate duplicates Z: 15 18.018 1.797 0.754 0.812 0.929 0.643 CA 1.253 15 residues pruned to eliminate duplicates Z: 20 16.177 1.741 0.503 0.862 0.947 0.895 CA 1.100 20 residues pruned to eliminate duplicates Z: 10 11.308 1.689 0.758 0.805 1.000 0.444 CB 0.972 10 residues pruned to eliminate duplicates Z: 8 2.172 1.535 -0.043 0.282 0.714 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 22 20.818 1.726 0.755 0.744 0.952 0.762 CA 1.266 22 residues pruned to eliminate duplicates Z: 6 5.125 1.348 0.539 0.854 1.000 0.800 C 0.816 6 residues pruned to eliminate duplicates Z: 19 11.434 1.702 0.372 0.730 0.889 0.889 CB 1.056 25 residues pruned to eliminate duplicates Z: 16 15.981 1.700 0.634 0.831 0.867 0.600 CA 1.288 16 residues pruned to eliminate duplicates Z: 13 10.829 1.792 0.508 0.934 1.000 0.917 CA 0.807 13 residues pruned to eliminate duplicates Z: 17 10.804 1.639 0.363 0.773 0.875 0.750 CA 1.085 17 residues pruned to eliminate duplicates Z: 11 18.284 1.790 0.856 0.876 1.000 0.800 CA 1.265 11 residues pruned to eliminate duplicates Z: 54 32.315 1.814 0.896 0.641 0.925 0.679 CB 1.223 72 residues pruned to eliminate duplicates Z: 16 22.157 1.867 0.963 0.855 0.933 0.400 CB 1.234 21 residues pruned to eliminate duplicates Z: 16 10.438 1.666 0.780 0.458 1.000 0.800 CA 0.948 16 residues pruned to eliminate duplicates Z: 8 8.283 1.587 0.721 0.799 0.857 0.714 N 1.030 8 residues pruned to eliminate duplicates Z: 21 25.382 1.770 0.797 0.908 1.000 0.600 CB 1.267 21 residues pruned to eliminate duplicates Z: 12 8.535 1.571 0.561 0.471 1.000 0.455 CB 1.081 12 residues pruned to eliminate duplicates Z: 11 16.216 1.720 0.897 0.902 1.000 1.000 CA 1.121 11 residues pruned to eliminate duplicates Z: 11 13.643 1.983 0.169 0.915 1.000 0.900 CA 1.316 11 residues pruned to eliminate duplicates Z: 11 5.103 1.503 0.485 0.375 0.900 0.500 CB 0.918 11 residues pruned to eliminate duplicates Z: 7 7.049 1.607 0.245 0.658 1.000 0.667 CA 1.242 6 residues pruned to eliminate duplicates Z: 21 12.408 1.671 0.542 0.618 0.950 0.700 CB 1.013 21 residues pruned to eliminate duplicates Z: 11 9.079 1.696 0.183 0.915 1.000 0.800 CB 1.011 11 residues pruned to eliminate duplicates Z: 6 3.803 1.364 0.792 0.664 1.000 0.600 CB 0.598 6 residues pruned to eliminate duplicates Z: 6 3.347 1.512 0.088 0.810 0.800 0.600 N 0.869 6 residues pruned to eliminate duplicates Z: 19 19.495 1.802 0.565 0.906 1.000 0.889 CB 1.159 19 residues pruned to eliminate duplicates Z: 14 10.623 1.721 0.382 0.772 0.923 0.538 CB 1.055 14 residues pruned to eliminate duplicates Z: 6 3.624 1.551 0.479 0.225 0.800 0.600 CA 1.217 Z: 7 6.191 1.742 0.100 0.893 1.000 1.000 CA 0.947 7 residues pruned to eliminate duplicates Z: 6 3.120 1.445 0.489 0.607 0.800 0.600 N 0.733 Z: 18 8.727 1.635 0.802 0.275 0.882 0.471 CB 1.051 18 residues pruned to eliminate duplicates Z: 11 4.949 1.545 0.351 0.373 0.800 0.600 N 1.073 11 residues pruned to eliminate duplicates Z: 14 17.577 1.653 0.770 0.847 1.000 0.692 CB 1.237 14 residues pruned to eliminate duplicates Z: 8 8.171 1.658 0.602 0.613 0.857 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 15 15.554 1.799 0.782 0.916 1.000 1.000 CA 0.916 15 residues pruned to eliminate duplicates Z: 10 13.807 1.862 0.618 0.906 0.889 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 12 19.498 1.757 0.861 0.913 1.000 0.909 CB 1.272 6 1.885 1.242 0.146 0.297 1.000 0.800 CB 0.743 ? Z: 8 5.351 1.566 0.262 0.471 0.857 0.571 CB 1.230 Z: 14 15.956 1.857 0.597 0.824 1.000 0.692 CB 1.127 15 residues pruned to eliminate duplicates Z: 6 2.289 1.261 0.454 0.324 0.800 0.400 C 0.847 Z: 8 8.281 1.608 0.864 0.602 0.857 0.714 CB 1.105 Z: 12 3.641 1.450 0.476 0.259 0.727 0.364 CB 0.929 11 residues pruned to eliminate duplicates Z: 12 7.568 1.586 0.126 0.877 1.000 0.909 CB 0.928 Z: 24 18.480 1.747 0.718 0.658 1.000 0.783 CB 1.109 16 residues pruned to eliminate duplicates Z: 7 6.425 1.573 0.575 0.714 0.833 0.667 CB 1.046 6 residues pruned to eliminate duplicates Z: 15 9.776 1.619 0.552 0.794 0.786 0.357 CB 1.022 15 residues pruned to eliminate duplicates Z: 11 9.965 1.702 0.799 0.876 1.000 0.700 CB 0.748 11 residues pruned to eliminate duplicates Z: 22 14.762 1.747 0.545 0.557 0.905 0.762 CA 1.249 21 residues pruned to eliminate duplicates Z: 6 2.217 1.473 0.309 0.255 0.600 0.200 CB 1.134 Z: 9 7.445 1.631 0.165 0.896 1.000 1.000 CB 0.992 9 residues pruned to eliminate duplicates Z: 9 4.437 1.502 0.435 0.297 0.875 0.250 CB 1.044 Z: 12 7.408 1.646 0.205 0.864 0.909 0.818 CB 0.908 12 residues pruned to eliminate duplicates Z: 8 3.530 1.444 0.483 0.418 0.857 0.571 CB 0.792 Z: 22 10.120 1.702 0.601 0.423 0.762 0.333 CB 1.152 22 residues pruned to eliminate duplicates Z: 37 19.039 1.695 0.588 0.634 0.944 0.639 CB 1.101 37 residues pruned to eliminate duplicates Z: 14 11.166 1.646 0.670 0.580 1.000 0.769 CB 1.043 11 residues pruned to eliminate duplicates 6 1.891 1.320 0.432 0.356 0.600 0.400 CB 0.872 ? Z: 10 3.742 1.352 0.336 0.390 0.889 0.556 CB 0.873 10 residues pruned to eliminate duplicates Z: 19 24.986 1.847 0.782 0.939 1.000 0.722 CB 1.244 19 residues pruned to eliminate duplicates Z: 14 8.479 1.578 0.685 0.662 0.769 0.615 CB 0.990 14 residues pruned to eliminate duplicates Z: 13 16.172 1.696 0.825 0.866 1.000 0.750 CA 1.104 13 residues pruned to eliminate duplicates Z: 7 2.164 1.326 0.247 0.327 0.833 0.667 CB 0.775 Z: 12 6.244 1.744 0.521 0.435 0.909 0.545 CB 0.834 12 residues pruned to eliminate duplicates Z: 9 6.641 1.643 0.164 0.920 1.000 1.000 CA 0.865 9 residues pruned to eliminate duplicates Z: 10 6.419 1.576 0.296 0.897 1.000 0.667 CA 0.750 10 residues pruned to eliminate duplicates Z: 21 24.498 1.762 0.918 0.883 0.950 0.900 CA 1.233 21 residues pruned to eliminate duplicates 6 1.610 1.433 0.286 0.429 0.800 0.400 CB 0.526 ? Z: 8 2.695 1.362 0.628 0.229 0.571 0.286 CA 1.102 8 residues pruned to eliminate duplicates Z: 13 8.553 1.509 0.309 0.876 0.917 0.833 CB 0.990 12 residues pruned to eliminate duplicates 7 0.396 1.199 0.429 0.681 1.000 0.833 CB 0.080 ? Z: 15 23.705 1.675 1.067 0.885 1.000 0.929 CB 1.321 17 residues pruned to eliminate duplicates Z: 32 11.369 1.653 0.650 0.367 0.774 0.452 CB 1.115 32 residues pruned to eliminate duplicates Z: 17 12.365 1.655 0.437 0.930 1.000 1.000 CA 0.909 17 residues pruned to eliminate duplicates Z: 46 17.942 1.706 0.483 0.555 0.911 0.689 CB 1.099 46 residues pruned to eliminate duplicates Z: 7 3.017 1.535 0.331 0.315 0.833 0.667 CB 0.887 7 residues pruned to eliminate duplicates Z: 20 11.736 1.675 0.461 0.656 0.895 0.737 CA 1.064 18 residues pruned to eliminate duplicates Z: 7 2.546 1.282 0.065 0.419 1.000 0.333 CB 0.828 7 residues pruned to eliminate duplicates Z: 16 10.332 1.643 0.435 0.677 0.867 0.733 CA 1.110 16 residues pruned to eliminate duplicates 6 1.549 1.061 0.688 0.422 0.600 0.400 O 0.699 ? Z: 7 6.729 1.560 0.804 0.773 0.833 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 10 12.264 1.770 0.645 0.900 0.889 0.333 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 6.828 1.950 0.234 0.645 1.000 0.800 CA 1.108 6 residues pruned to eliminate duplicates 6 1.142 1.259 -0.121 0.295 0.800 0.400 CB 0.726 ? Z: 7 6.361 1.641 0.629 0.505 0.833 0.833 CB 1.160 Z: 8 4.002 1.377 0.504 0.497 0.714 0.714 O 1.026 5 residues pruned to eliminate duplicates Z: 6 2.329 1.306 -0.084 0.485 0.800 0.600 N 1.106 Z: 8 12.946 1.588 0.943 0.903 0.857 0.714 CB 1.319 8 residues pruned to eliminate duplicates Z: 6 3.650 1.522 0.209 0.472 1.000 0.600 N 0.912 Z: 42 22.432 1.697 0.769 0.565 0.951 0.561 CA 1.152 42 residues pruned to eliminate duplicates Z: 6 7.158 1.517 0.758 0.738 0.800 0.200 CA 1.212 Z: 14 14.505 1.835 0.559 0.870 1.000 0.769 CA 1.027 14 residues pruned to eliminate duplicates Z: 7 2.250 1.416 0.224 0.244 0.667 0.667 CB 1.070 Z: 11 14.028 1.752 0.720 0.700 1.000 0.800 CA 1.227 11 residues pruned to eliminate duplicates Z: 12 11.181 1.651 0.811 0.495 0.909 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 14 18.892 1.861 0.766 0.809 0.923 0.615 CA 1.319 13 residues pruned to eliminate duplicates 402 residues left after pruning, divided into chains as follows: A: 10 B: 16 C: 20 D: 6 E: 27 F: 15 G: 40 H: 9 I: 9 J: 59 K: 20 L: 19 M: 20 N: 55 O: 12 P: 16 Q: 19 R: 30 CC for partial structure against native data = 36.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.296, Connect. = 0.599 for dens.mod. cycle 1 = 0.294, Contrast = 0.349, Connect. = 0.632 for dens.mod. cycle 2 = 0.294, Contrast = 0.421, Connect. = 0.675 for dens.mod. cycle 3 = 0.293, Contrast = 0.434, Connect. = 0.680 for dens.mod. cycle 4 = 0.292, Contrast = 0.445, Connect. = 0.685 for dens.mod. cycle 5 = 0.290, Contrast = 0.451, Connect. = 0.687 for dens.mod. cycle 6 = 0.289, Contrast = 0.456, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.460, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.463, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.465, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2233 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 421 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.680 1.831 0.528 0.776 0.941 0.647 CB 1.420 B: 21 19.219 1.864 0.941 0.628 0.850 0.600 CA 1.239 C: 17 18.747 1.866 0.552 0.830 0.875 0.625 CB 1.390 18 residues pruned to eliminate duplicates D: 20 18.934 1.788 0.737 0.908 0.947 0.789 CB 1.048 E: 53 18.619 1.770 0.486 0.479 0.827 0.596 CA 1.213 F: 12 17.231 1.855 0.783 0.911 1.000 0.727 CB 1.113 G: 15 14.288 1.884 0.565 0.830 0.857 0.714 CA 1.136 H: 15 14.886 1.914 0.214 0.872 0.857 0.786 CB 1.456 15 residues pruned to eliminate duplicates I: 13 13.820 1.780 0.263 0.878 1.000 0.833 CB 1.287 J: 14 16.861 1.879 0.448 0.895 0.923 0.769 CA 1.335 15 residues pruned to eliminate duplicates K: 9 9.374 1.764 0.651 0.619 0.875 0.750 CB 1.162 L: 8 12.641 1.909 0.360 0.893 1.000 0.857 CA 1.321 8 residues pruned to eliminate duplicates M: 21 18.760 1.720 0.609 0.902 1.000 0.750 CB 1.081 21 residues pruned to eliminate duplicates N: 16 15.945 1.791 0.718 0.896 0.933 0.667 CB 1.027 16 residues pruned to eliminate duplicates O: 11 13.022 1.840 0.631 0.919 0.900 0.900 CB 1.074 11 residues pruned to eliminate duplicates P: 10 17.796 1.739 0.982 0.903 1.000 0.889 CB 1.227 Q: 15 19.133 1.823 0.877 0.928 1.000 0.929 CA 1.047 22 residues pruned to eliminate duplicates R: 17 17.683 1.845 0.402 0.847 0.938 0.625 CB 1.353 17 residues pruned to eliminate duplicates S: 11 11.172 1.854 0.489 0.859 1.000 0.600 CB 0.942 11 residues pruned to eliminate duplicates T: 10 14.595 1.854 0.566 0.867 1.000 0.889 CA 1.226 U: 15 20.354 1.907 0.698 0.832 0.857 0.714 CB 1.472 17 residues pruned to eliminate duplicates V: 13 16.900 1.896 0.522 0.844 1.000 0.667 CA 1.258 13 residues pruned to eliminate duplicates W: 14 14.660 1.754 0.398 0.883 1.000 0.769 CA 1.199 14 residues pruned to eliminate duplicates X: 14 9.197 1.644 0.271 0.644 1.000 0.615 CA 1.067 Y: 14 14.768 1.816 0.486 0.872 0.923 0.846 CB 1.198 13 residues pruned to eliminate duplicates Z: 21 16.090 1.694 0.557 0.830 0.950 0.750 CB 1.080 20 residues pruned to eliminate duplicates Z: 7 13.538 1.822 0.782 0.873 1.000 0.833 CA 1.239 Z: 13 12.559 1.876 0.694 0.534 1.000 0.750 CB 1.104 Z: 8 14.833 2.015 0.442 0.857 1.000 0.714 CA 1.421 8 residues pruned to eliminate duplicates Z: 12 16.933 1.762 1.253 0.873 1.000 0.545 CA 0.936 12 residues pruned to eliminate duplicates Z: 15 24.314 1.938 0.802 0.883 0.929 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 6 10.110 1.880 0.368 0.677 1.000 0.800 CA 1.494 9 residues pruned to eliminate duplicates Z: 6 3.524 1.675 -0.194 0.667 0.800 0.800 CB 1.249 Z: 8 14.017 1.767 0.798 0.894 1.000 0.857 CA 1.196 7 residues pruned to eliminate duplicates Z: 10 8.486 1.573 0.845 0.655 0.889 0.556 CB 0.949 9 residues pruned to eliminate duplicates Z: 9 7.172 1.838 0.458 0.575 0.875 0.750 CB 1.006 9 residues pruned to eliminate duplicates Z: 17 20.244 1.706 1.104 0.937 1.000 0.688 CA 0.981 11 residues pruned to eliminate duplicates Z: 15 14.734 1.827 0.925 0.901 1.000 0.643 CA 0.799 15 residues pruned to eliminate duplicates Z: 10 9.543 1.683 0.467 0.847 1.000 0.889 CB 0.957 10 residues pruned to eliminate duplicates Z: 26 11.264 1.688 0.415 0.443 0.840 0.560 CB 1.191 Z: 16 20.614 1.849 0.837 0.883 0.933 0.667 CB 1.214 16 residues pruned to eliminate duplicates Z: 11 10.330 1.763 0.503 0.829 1.000 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 10 13.928 1.821 1.060 0.538 0.889 0.333 N 1.341 Z: 13 21.335 1.864 0.727 0.875 1.000 0.750 CA 1.391 13 residues pruned to eliminate duplicates Z: 6 10.288 1.941 0.285 0.793 1.000 0.800 CA 1.427 8 residues pruned to eliminate duplicates Z: 15 16.450 1.863 0.533 0.845 0.929 0.643 CB 1.232 15 residues pruned to eliminate duplicates Z: 9 12.706 1.738 0.631 0.865 1.000 0.875 CA 1.161 9 residues pruned to eliminate duplicates Z: 18 20.019 1.828 0.685 0.904 1.000 0.765 CB 1.123 18 residues pruned to eliminate duplicates Z: 36 13.896 1.672 0.792 0.385 0.829 0.543 CB 1.068 17 residues pruned to eliminate duplicates Z: 16 13.769 1.863 0.363 0.824 0.933 0.667 CA 1.133 16 residues pruned to eliminate duplicates Z: 19 17.467 1.846 0.892 0.567 0.889 0.556 CA 1.243 19 residues pruned to eliminate duplicates Z: 16 13.945 1.799 0.334 0.846 1.000 0.800 CA 1.115 15 residues pruned to eliminate duplicates Z: 16 17.300 1.830 0.507 0.910 0.933 0.800 CB 1.231 16 residues pruned to eliminate duplicates Z: 17 15.268 1.874 0.501 0.774 0.750 0.688 CA 1.420 17 residues pruned to eliminate duplicates Z: 12 15.946 1.722 0.771 0.852 1.000 0.727 CB 1.166 Z: 12 12.561 1.743 0.637 0.922 1.000 0.909 CB 0.934 11 residues pruned to eliminate duplicates Z: 13 16.225 1.798 0.258 0.910 1.000 0.917 CA 1.469 13 residues pruned to eliminate duplicates Z: 16 17.450 1.855 0.783 0.778 0.867 0.400 CB 1.230 16 residues pruned to eliminate duplicates Z: 10 7.271 1.536 0.523 0.710 0.778 0.556 N 1.101 Z: 20 18.435 1.812 0.757 0.610 0.947 0.579 CB 1.262 21 residues pruned to eliminate duplicates Z: 15 14.960 1.795 0.419 0.818 0.929 0.786 CA 1.282 15 residues pruned to eliminate duplicates Z: 8 4.496 1.497 0.288 0.602 0.857 0.571 CB 0.933 Z: 14 9.296 1.868 0.624 0.438 0.846 0.615 CB 1.071 14 residues pruned to eliminate duplicates Z: 6 10.767 1.855 0.420 0.860 1.000 0.800 CB 1.344 Z: 11 14.228 1.884 0.702 0.914 1.000 1.000 CB 0.992 11 residues pruned to eliminate duplicates Z: 12 17.641 1.872 0.456 0.916 1.000 0.818 CB 1.377 13 residues pruned to eliminate duplicates Z: 11 14.854 1.818 0.642 0.859 0.900 0.900 CA 1.286 6 residues pruned to eliminate duplicates Z: 16 15.175 1.815 0.500 0.782 0.933 0.600 CB 1.204 16 residues pruned to eliminate duplicates Z: 8 11.061 1.837 0.755 0.891 1.000 1.000 CB 0.932 8 residues pruned to eliminate duplicates Z: 9 7.202 1.670 0.281 0.530 1.000 0.500 CA 1.156 Z: 12 13.071 1.798 0.782 0.870 1.000 0.909 CA 0.898 12 residues pruned to eliminate duplicates Z: 12 17.952 1.863 0.467 0.906 1.000 1.000 CB 1.409 12 residues pruned to eliminate duplicates Z: 10 14.491 1.854 0.323 0.808 1.000 0.778 CA 1.505 9 residues pruned to eliminate duplicates Z: 17 14.850 1.668 0.859 0.769 0.875 0.562 CB 1.078 12 residues pruned to eliminate duplicates Z: 11 16.013 1.798 0.718 0.877 1.000 0.700 CA 1.191 10 residues pruned to eliminate duplicates Z: 12 16.736 1.821 0.772 0.822 0.909 0.636 CB 1.301 11 residues pruned to eliminate duplicates Z: 17 18.510 1.751 0.737 0.861 0.875 0.750 CA 1.278 17 residues pruned to eliminate duplicates Z: 13 12.794 1.751 0.499 0.859 1.000 0.750 CB 1.035 12 residues pruned to eliminate duplicates Z: 14 20.873 1.834 0.803 0.923 1.000 0.308 CB 1.231 14 residues pruned to eliminate duplicates Z: 16 13.519 1.785 0.503 0.493 1.000 0.733 CA 1.311 Z: 6 14.059 1.759 0.994 0.825 1.000 0.600 CA 1.352 6 residues pruned to eliminate duplicates Z: 15 20.780 1.819 1.082 0.934 1.000 0.857 CA 1.022 16 residues pruned to eliminate duplicates Z: 10 12.160 1.683 0.684 0.657 1.000 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 6 6.563 1.447 0.580 0.846 0.800 0.600 CA 1.192 6 residues pruned to eliminate duplicates Z: 18 22.508 1.785 0.760 0.761 1.000 0.706 CB 1.378 10 residues pruned to eliminate duplicates Z: 15 14.729 1.736 0.421 0.840 1.000 0.714 CB 1.192 14 residues pruned to eliminate duplicates Z: 11 11.858 1.536 0.651 0.804 1.000 0.800 CB 1.134 Z: 12 9.731 1.721 0.657 0.517 0.909 0.545 CB 1.113 11 residues pruned to eliminate duplicates Z: 14 15.382 1.904 0.490 0.840 0.846 0.538 CA 1.326 14 residues pruned to eliminate duplicates Z: 19 14.172 1.758 0.667 0.458 0.944 0.611 CB 1.259 19 residues pruned to eliminate duplicates Z: 15 15.380 1.821 0.513 0.878 0.929 0.857 CA 1.166 15 residues pruned to eliminate duplicates Z: 8 6.480 1.752 0.349 0.674 0.857 0.429 N 1.030 8 residues pruned to eliminate duplicates Z: 10 12.577 1.841 0.568 0.874 1.000 1.000 CB 1.057 10 residues pruned to eliminate duplicates Z: 18 15.798 1.841 0.490 0.898 0.941 0.824 CB 1.062 18 residues pruned to eliminate duplicates Z: 12 8.693 1.714 0.439 0.564 0.909 0.727 CA 1.099 11 residues pruned to eliminate duplicates Z: 22 18.222 1.637 0.573 0.913 1.000 0.905 CB 1.092 21 residues pruned to eliminate duplicates Z: 17 16.297 1.722 0.623 0.832 0.938 0.750 CA 1.168 17 residues pruned to eliminate duplicates Z: 13 12.781 1.783 0.160 0.846 1.000 0.750 CA 1.325 13 residues pruned to eliminate duplicates Z: 16 13.444 1.754 0.535 0.837 0.867 0.667 CB 1.113 15 residues pruned to eliminate duplicates Z: 14 14.714 1.677 0.824 0.893 1.000 0.769 CA 0.958 14 residues pruned to eliminate duplicates Z: 6 7.743 1.739 0.318 0.808 1.000 0.600 CB 1.155 8 residues pruned to eliminate duplicates Z: 8 12.257 1.921 0.517 0.735 1.000 1.000 CA 1.288 11 residues pruned to eliminate duplicates Z: 18 10.867 1.664 0.620 0.509 0.941 0.765 CA 1.030 17 residues pruned to eliminate duplicates Z: 13 14.199 1.720 0.667 0.887 1.000 0.917 CA 1.030 13 residues pruned to eliminate duplicates Z: 13 8.317 1.537 0.362 0.848 0.917 0.750 CB 0.928 Z: 16 10.441 1.721 0.471 0.845 0.867 0.733 CB 0.913 16 residues pruned to eliminate duplicates Z: 25 11.969 1.610 0.618 0.319 0.875 0.458 CB 1.309 25 residues pruned to eliminate duplicates Z: 8 11.339 1.690 0.404 0.855 1.000 0.857 CB 1.333 10 residues pruned to eliminate duplicates Z: 21 9.336 1.559 0.412 0.334 0.950 0.500 CB 1.197 20 residues pruned to eliminate duplicates Z: 13 12.016 1.701 0.838 0.812 0.750 0.583 CA 1.127 13 residues pruned to eliminate duplicates Z: 18 7.297 1.615 0.451 0.342 0.882 0.471 CA 1.016 14 residues pruned to eliminate duplicates Z: 19 15.656 1.766 0.351 0.916 1.000 0.833 CA 1.093 19 residues pruned to eliminate duplicates Z: 17 17.799 1.739 0.625 0.833 0.938 0.812 CA 1.260 17 residues pruned to eliminate duplicates Z: 10 22.453 1.889 1.147 0.922 1.000 0.667 CA 1.298 10 residues pruned to eliminate duplicates Z: 13 13.780 1.728 0.746 0.810 0.833 0.500 CB 1.208 13 residues pruned to eliminate duplicates Z: 35 18.496 1.708 0.643 0.609 0.882 0.559 CB 1.155 32 residues pruned to eliminate duplicates Z: 12 20.244 1.845 0.746 0.888 1.000 0.909 CB 1.365 13 residues pruned to eliminate duplicates Z: 13 11.958 1.619 0.425 0.880 1.000 1.000 CA 1.084 13 residues pruned to eliminate duplicates Z: 18 20.102 1.793 0.792 0.930 1.000 0.588 CB 1.061 18 residues pruned to eliminate duplicates Z: 7 5.210 1.277 0.442 0.756 0.833 0.667 CA 1.104 Z: 12 9.567 1.408 0.460 0.812 1.000 0.818 CA 1.069 12 residues pruned to eliminate duplicates Z: 10 3.302 1.405 0.449 0.258 0.667 0.556 N 1.070 Z: 6 5.180 1.526 0.358 0.795 0.800 0.600 CA 1.080 Z: 13 20.435 1.817 0.837 0.888 0.917 0.417 CB 1.389 12 residues pruned to eliminate duplicates Z: 17 17.320 1.724 0.679 0.810 0.938 0.688 CA 1.218 17 residues pruned to eliminate duplicates Z: 11 4.424 1.502 0.152 0.480 0.800 0.400 CB 1.032 Z: 12 12.534 1.618 0.775 0.828 0.818 0.455 CA 1.211 12 residues pruned to eliminate duplicates Z: 10 8.277 1.655 0.469 0.508 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 18 13.746 1.566 0.724 0.833 0.824 0.353 N 1.125 18 residues pruned to eliminate duplicates Z: 16 14.248 1.764 0.844 0.911 0.933 0.600 CA 0.858 16 residues pruned to eliminate duplicates Z: 14 16.782 1.742 0.627 0.917 1.000 0.769 CB 1.159 14 residues pruned to eliminate duplicates Z: 10 8.496 1.737 0.692 0.533 0.889 0.444 CB 1.049 10 residues pruned to eliminate duplicates Z: 17 14.167 1.721 0.358 0.842 1.000 0.875 CA 1.129 17 residues pruned to eliminate duplicates Z: 9 11.273 1.701 0.437 0.857 1.000 0.875 CA 1.201 9 residues pruned to eliminate duplicates Z: 10 10.948 1.619 0.566 0.854 1.000 0.667 CA 1.063 10 residues pruned to eliminate duplicates Z: 20 16.521 1.759 0.299 0.933 1.000 0.947 CB 1.157 20 residues pruned to eliminate duplicates Z: 12 27.226 1.964 0.915 0.930 1.000 0.636 CB 1.525 15 residues pruned to eliminate duplicates Z: 9 5.968 1.682 0.643 0.802 0.750 0.625 CB 0.782 Z: 15 19.279 1.882 0.656 0.848 0.929 0.643 CB 1.321 15 residues pruned to eliminate duplicates Z: 12 11.408 1.801 0.268 0.821 1.000 0.909 CB 1.140 12 residues pruned to eliminate duplicates Z: 9 3.344 1.637 0.954 0.238 0.625 0.375 CB 0.801 9 residues pruned to eliminate duplicates Z: 15 12.379 1.672 0.311 0.855 1.000 0.714 CA 1.114 15 residues pruned to eliminate duplicates Z: 9 6.116 1.495 0.485 0.869 1.000 0.875 CA 0.711 9 residues pruned to eliminate duplicates Z: 13 12.967 1.729 0.678 0.911 1.000 0.750 CA 0.914 13 residues pruned to eliminate duplicates Z: 7 4.834 1.701 0.735 0.673 0.667 0.667 CB 0.855 7 residues pruned to eliminate duplicates 9 1.942 1.614 0.725 0.305 0.500 0.375 CB 0.613 ? Z: 7 3.459 1.372 0.648 0.653 0.833 0.833 CA 0.650 Z: 9 6.840 1.649 0.133 0.734 1.000 0.750 CB 1.049 Z: 13 16.984 1.792 0.809 0.913 1.000 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 9 8.094 1.705 0.251 0.681 0.875 0.625 CB 1.299 Z: 16 14.689 1.673 0.709 0.747 0.933 0.667 CB 1.140 16 residues pruned to eliminate duplicates Z: 11 10.460 1.804 0.482 0.852 1.000 0.700 CB 0.915 11 residues pruned to eliminate duplicates Z: 20 16.761 1.763 0.416 0.910 0.947 0.684 CB 1.153 20 residues pruned to eliminate duplicates Z: 7 4.263 1.352 0.198 0.547 1.000 0.500 N 1.026 Z: 16 19.388 1.776 0.793 0.821 0.867 0.667 CB 1.373 17 residues pruned to eliminate duplicates Z: 14 13.444 1.631 1.062 0.823 0.923 0.385 CB 0.907 14 residues pruned to eliminate duplicates Z: 6 7.490 1.724 0.938 0.784 0.600 0.600 CA 1.301 6 residues pruned to eliminate duplicates Z: 6 10.251 1.792 0.728 0.732 1.000 0.400 CA 1.201 6 residues pruned to eliminate duplicates Z: 31 15.457 1.723 0.457 0.553 0.900 0.633 CA 1.186 31 residues pruned to eliminate duplicates Z: 12 12.403 1.773 0.532 0.870 0.818 0.636 CB 1.228 12 residues pruned to eliminate duplicates Z: 26 9.479 1.565 0.572 0.342 0.840 0.440 CB 1.089 26 residues pruned to eliminate duplicates Z: 13 19.362 1.783 0.693 0.896 0.917 0.500 N 1.446 13 residues pruned to eliminate duplicates Z: 17 18.615 1.775 0.862 0.925 0.938 0.875 CB 1.054 17 residues pruned to eliminate duplicates Z: 14 9.616 1.688 0.422 0.534 1.000 0.462 CB 1.075 14 residues pruned to eliminate duplicates Z: 34 12.672 1.653 0.452 0.509 0.848 0.545 CA 1.073 37 residues pruned to eliminate duplicates Z: 27 9.213 1.613 0.216 0.509 0.769 0.462 CB 1.188 20 residues pruned to eliminate duplicates Z: 14 20.435 1.899 0.655 0.910 1.000 0.846 CA 1.279 14 residues pruned to eliminate duplicates 6 1.938 1.255 -0.093 0.295 1.000 0.600 CB 0.957 ? Z: 15 22.157 1.876 0.841 0.893 0.929 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 9 6.982 1.524 0.429 0.648 0.875 0.750 CB 1.128 9 residues pruned to eliminate duplicates Z: 13 13.981 1.827 0.433 0.885 1.000 0.917 CA 1.113 13 residues pruned to eliminate duplicates Z: 11 10.120 1.557 0.514 0.647 1.000 0.700 CB 1.184 11 residues pruned to eliminate duplicates 7 1.569 1.318 -0.162 0.365 0.833 0.667 O 0.804 ? Z: 59 22.476 1.716 0.601 0.546 0.879 0.569 CA 1.168 56 residues pruned to eliminate duplicates Z: 12 11.030 1.695 0.372 0.819 1.000 0.545 CB 1.084 12 residues pruned to eliminate duplicates Z: 10 4.399 1.351 0.163 0.466 0.889 0.444 CB 1.087 10 residues pruned to eliminate duplicates Z: 10 9.946 1.543 0.398 0.781 1.000 0.778 N 1.200 8 residues pruned to eliminate duplicates Z: 6 6.528 1.722 0.395 0.701 1.000 0.600 CA 1.012 6 residues pruned to eliminate duplicates Z: 7 5.037 1.672 0.314 0.542 0.667 0.667 CA 1.348 7 residues pruned to eliminate duplicates Z: 8 10.106 1.648 0.546 0.784 1.000 0.714 CA 1.167 8 residues pruned to eliminate duplicates Z: 18 16.190 1.632 0.603 0.777 1.000 0.529 CB 1.176 17 residues pruned to eliminate duplicates Z: 10 10.641 1.830 0.738 0.575 0.889 0.667 CA 1.167 10 residues pruned to eliminate duplicates Z: 11 11.309 1.527 0.775 0.691 1.000 0.600 CB 1.108 12 residues pruned to eliminate duplicates Z: 7 3.680 1.579 0.444 0.587 0.833 0.667 CB 0.727 Z: 7 4.468 1.538 -0.077 0.869 1.000 0.833 CA 0.939 7 residues pruned to eliminate duplicates Z: 8 13.185 1.740 0.615 0.874 1.000 0.857 CA 1.291 7 residues pruned to eliminate duplicates Z: 10 7.348 1.549 0.568 0.485 1.000 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 6 8.596 1.474 0.719 0.766 1.000 1.000 N 1.198 Z: 9 3.548 1.366 0.345 0.350 0.875 0.500 CB 0.918 Z: 8 2.332 1.604 0.333 0.244 0.571 0.571 CB 0.970 Z: 33 17.469 1.769 0.648 0.509 0.844 0.531 CB 1.244 33 residues pruned to eliminate duplicates Z: 9 14.061 1.598 1.084 0.905 1.000 0.375 CB 1.063 10 residues pruned to eliminate duplicates Z: 16 10.694 1.726 0.538 0.393 0.867 0.533 CB 1.344 17 residues pruned to eliminate duplicates Z: 13 11.613 1.461 0.727 0.818 0.917 0.583 CA 1.100 13 residues pruned to eliminate duplicates Z: 7 5.660 1.554 0.293 0.895 1.000 0.833 CA 0.824 5 residues pruned to eliminate duplicates Z: 13 7.761 1.610 0.379 0.837 0.917 0.833 CA 0.823 13 residues pruned to eliminate duplicates Z: 11 9.777 1.724 0.446 0.791 0.900 0.600 CA 1.068 11 residues pruned to eliminate duplicates Z: 15 14.827 1.798 0.734 0.811 0.929 0.786 CB 1.044 15 residues pruned to eliminate duplicates Z: 15 15.325 1.772 0.715 0.938 1.000 0.929 CA 0.937 15 residues pruned to eliminate duplicates Z: 13 17.236 1.835 0.418 0.929 1.000 0.833 CB 1.339 13 residues pruned to eliminate duplicates Z: 45 23.254 1.824 0.613 0.479 0.932 0.568 CB 1.306 73 residues pruned to eliminate duplicates Z: 6 2.438 1.636 0.118 0.371 0.800 0.600 CB 0.856 6 residues pruned to eliminate duplicates 6 1.397 1.336 0.135 0.228 0.800 0.600 CB 0.708 ? Z: 14 12.440 1.685 0.314 0.904 1.000 1.000 CB 1.110 14 residues pruned to eliminate duplicates Z: 6 2.634 1.449 0.605 0.493 0.600 0.600 N 0.850 Z: 25 15.695 1.741 0.522 0.635 0.917 0.542 CA 1.162 25 residues pruned to eliminate duplicates Z: 13 11.877 1.663 0.769 0.614 0.917 0.667 CB 1.141 14 residues pruned to eliminate duplicates Z: 11 7.884 1.386 0.727 0.881 1.000 0.800 CA 0.754 11 residues pruned to eliminate duplicates Z: 12 8.161 1.599 0.285 0.831 1.000 0.727 CB 0.900 Z: 15 9.628 1.776 0.353 0.613 0.929 0.714 CB 1.036 15 residues pruned to eliminate duplicates Z: 18 16.490 1.710 0.708 0.785 0.941 0.824 CA 1.132 18 residues pruned to eliminate duplicates Z: 15 9.470 1.594 0.578 0.487 0.929 0.643 N 1.098 15 residues pruned to eliminate duplicates Z: 9 9.560 1.649 0.475 0.648 1.000 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 5.551 1.605 0.261 0.633 1.000 0.750 CA 0.856 9 residues pruned to eliminate duplicates Z: 14 12.022 1.711 0.838 0.889 1.000 0.769 CA 0.763 14 residues pruned to eliminate duplicates Z: 10 7.745 1.594 0.247 0.848 1.000 0.667 CA 0.963 10 residues pruned to eliminate duplicates Z: 11 12.361 1.765 0.517 0.889 1.000 1.000 CA 1.051 11 residues pruned to eliminate duplicates Z: 11 18.656 1.826 1.189 0.863 0.900 0.500 CA 1.204 12 residues pruned to eliminate duplicates Z: 16 9.798 1.636 0.574 0.583 0.800 0.600 CA 1.133 16 residues pruned to eliminate duplicates Z: 9 7.763 1.752 0.470 0.892 1.000 0.875 CA 0.766 9 residues pruned to eliminate duplicates Z: 12 9.095 1.721 0.461 0.899 1.000 0.909 CB 0.779 12 residues pruned to eliminate duplicates Z: 19 20.461 1.624 0.928 0.733 1.000 0.667 CB 1.249 18 residues pruned to eliminate duplicates Z: 10 11.047 1.707 0.726 0.497 1.000 0.333 N 1.254 9 residues pruned to eliminate duplicates Z: 16 15.721 1.692 0.716 0.823 0.867 0.733 CA 1.220 16 residues pruned to eliminate duplicates Z: 7 5.655 1.271 0.449 0.839 1.000 0.667 CA 0.936 Z: 6 2.227 1.418 0.222 0.441 0.800 0.600 CB 0.764 Z: 8 3.281 1.294 0.379 0.895 1.000 1.000 CB 0.498 Z: 9 8.243 1.725 0.288 0.817 1.000 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 11 7.955 1.695 0.113 0.865 1.000 0.900 CB 0.978 11 residues pruned to eliminate duplicates Z: 15 16.940 1.762 0.731 0.818 0.929 0.714 CA 1.213 15 residues pruned to eliminate duplicates Z: 19 8.892 1.656 0.507 0.361 0.833 0.556 CB 1.170 19 residues pruned to eliminate duplicates Z: 15 15.779 1.793 0.928 0.852 0.857 0.571 CB 1.053 15 residues pruned to eliminate duplicates Z: 26 17.061 1.767 0.545 0.648 0.840 0.640 CA 1.296 26 residues pruned to eliminate duplicates Z: 17 16.224 1.688 0.704 0.748 0.875 0.562 CA 1.291 17 residues pruned to eliminate duplicates Z: 22 10.088 1.640 0.591 0.447 0.857 0.429 CB 1.039 22 residues pruned to eliminate duplicates Z: 16 11.695 1.724 0.488 0.831 0.933 0.933 CA 0.948 16 residues pruned to eliminate duplicates Z: 7 5.865 1.453 0.730 0.543 0.833 0.833 CB 1.096 Z: 15 8.108 1.498 0.384 0.807 0.786 0.571 CB 1.017 13 residues pruned to eliminate duplicates Z: 10 4.137 1.502 0.453 0.304 0.778 0.444 CB 1.010 4 residues pruned to eliminate duplicates Z: 6 2.965 1.627 0.164 0.451 0.800 0.600 CA 0.920 6 residues pruned to eliminate duplicates Z: 11 5.583 1.522 0.295 0.566 0.900 0.400 CA 0.934 10 residues pruned to eliminate duplicates Z: 16 13.812 1.730 0.518 0.813 0.933 0.667 CA 1.108 16 residues pruned to eliminate duplicates Z: 17 20.307 1.672 1.013 0.770 1.000 0.438 CB 1.187 16 residues pruned to eliminate duplicates Z: 7 6.126 1.544 0.455 0.527 0.833 0.667 CA 1.301 7 residues pruned to eliminate duplicates 6 1.205 1.090 0.914 0.361 0.800 0.400 N 0.375 ? Z: 13 9.864 1.745 0.168 0.741 0.917 0.833 CA 1.228 9 residues pruned to eliminate duplicates Z: 6 2.642 1.122 0.215 0.658 1.000 0.800 N 0.748 6 1.632 1.350 0.527 0.367 0.800 0.600 CB 0.510 ? Z: 12 11.243 1.614 0.624 0.733 0.818 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 7 6.378 1.678 0.448 0.852 1.000 0.833 CB 0.792 7 residues pruned to eliminate duplicates Z: 11 7.359 1.551 0.647 0.390 0.900 0.500 CB 1.136 Z: 9 5.109 1.401 0.628 0.554 0.750 0.625 CB 1.002 8 residues pruned to eliminate duplicates Z: 12 9.475 1.787 0.459 0.533 0.909 0.727 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 4.469 1.424 0.542 0.589 0.667 0.556 CB 0.935 10 residues pruned to eliminate duplicates 7 1.841 1.498 0.180 0.299 0.500 0.500 CB 1.064 ? 7 1.476 1.251 0.014 0.246 0.667 0.333 N 0.955 ? Z: 13 12.180 1.652 0.740 0.872 0.917 0.750 CB 0.973 13 residues pruned to eliminate duplicates Z: 13 6.282 1.807 0.442 0.258 0.833 0.417 CB 1.102 13 residues pruned to eliminate duplicates Z: 6 8.943 1.823 0.371 0.677 1.000 0.800 CB 1.359 6 residues pruned to eliminate duplicates Z: 12 7.305 1.657 0.766 0.339 0.909 0.636 CB 0.987 12 residues pruned to eliminate duplicates Z: 32 17.987 1.740 0.616 0.556 0.871 0.419 CB 1.249 50 residues pruned to eliminate duplicates Z: 7 2.662 1.456 0.133 0.242 1.000 0.333 CB 0.887 Z: 25 16.721 1.712 0.554 0.723 0.917 0.750 CA 1.144 39 residues pruned to eliminate duplicates Z: 11 6.733 1.678 0.391 0.849 0.900 0.800 CA 0.751 11 residues pruned to eliminate duplicates Z: 9 3.234 1.439 0.440 0.294 0.625 0.500 O 1.112 9 residues pruned to eliminate duplicates Z: 6 2.603 1.405 0.035 0.458 0.800 0.400 CB 1.044 Z: 14 9.623 1.628 0.686 0.464 0.923 0.385 CB 1.093 14 residues pruned to eliminate duplicates Z: 13 11.367 1.718 0.632 0.513 0.833 0.500 N 1.386 11 residues pruned to eliminate duplicates Z: 15 6.523 1.676 0.718 0.258 0.714 0.357 CB 1.118 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 9.237 1.691 0.598 0.527 1.000 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 8 9.877 1.853 0.735 0.677 1.000 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 9 7.904 1.847 0.586 0.546 0.875 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 8 12.159 1.857 0.804 0.675 1.000 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 11.136 1.813 0.732 0.687 1.000 0.625 CB 1.056 10 residues pruned to eliminate duplicates Z: 6 2.253 1.284 0.569 0.480 1.000 0.800 CA 0.510 Z: 10 9.661 1.762 0.583 0.610 1.000 0.667 CB 1.040 16 residues pruned to eliminate duplicates Z: 20 16.294 1.655 0.698 0.651 1.000 0.421 CA 1.155 18 residues pruned to eliminate duplicates Z: 17 15.783 1.716 0.664 0.752 0.875 0.562 CA 1.261 17 residues pruned to eliminate duplicates Z: 19 21.307 1.740 1.002 0.717 0.944 0.500 CA 1.255 19 residues pruned to eliminate duplicates Z: 17 10.199 1.556 0.710 0.462 0.812 0.312 CB 1.227 17 residues pruned to eliminate duplicates Z: 20 17.439 1.673 0.827 0.667 0.947 0.579 CB 1.183 20 residues pruned to eliminate duplicates Z: 19 19.769 1.713 0.822 0.719 1.000 0.444 CA 1.225 20 residues pruned to eliminate duplicates Z: 18 18.034 1.668 0.645 0.808 1.000 0.529 CA 1.219 18 residues pruned to eliminate duplicates Z: 19 22.885 1.732 0.961 0.722 1.000 0.500 CB 1.300 18 residues pruned to eliminate duplicates Z: 15 19.556 1.752 1.124 0.716 0.929 0.786 CB 1.243 15 residues pruned to eliminate duplicates Z: 19 19.947 1.730 0.915 0.668 0.944 0.500 CA 1.286 19 residues pruned to eliminate duplicates Z: 15 26.136 1.769 1.224 0.853 1.000 0.571 CB 1.312 16 residues pruned to eliminate duplicates Z: 18 21.600 1.659 0.976 0.837 1.000 0.588 CA 1.196 18 residues pruned to eliminate duplicates Z: 18 20.423 1.743 0.948 0.694 0.941 0.647 CB 1.299 18 residues pruned to eliminate duplicates Z: 19 17.595 1.716 1.009 0.693 0.833 0.389 CB 1.210 19 residues pruned to eliminate duplicates Z: 14 11.583 1.817 0.234 0.774 1.000 0.769 CA 1.124 16 residues pruned to eliminate duplicates Z: 17 15.122 1.777 0.290 0.894 1.000 0.875 CB 1.184 17 residues pruned to eliminate duplicates Z: 56 28.378 1.778 0.635 0.641 0.927 0.636 CA 1.244 37 residues pruned to eliminate duplicates Z: 19 16.715 1.793 0.375 0.895 1.000 0.833 CB 1.146 19 residues pruned to eliminate duplicates Z: 19 20.916 1.828 0.649 0.935 0.944 0.833 CB 1.206 19 residues pruned to eliminate duplicates Z: 20 21.145 1.797 0.738 0.913 1.000 0.842 CB 1.099 20 residues pruned to eliminate duplicates Z: 18 19.582 1.862 0.586 0.884 0.941 0.824 CB 1.234 18 residues pruned to eliminate duplicates Z: 16 10.767 1.727 0.762 0.666 0.867 0.533 CB 0.904 16 residues pruned to eliminate duplicates Z: 18 22.424 1.874 0.820 0.866 0.941 0.824 CB 1.240 18 residues pruned to eliminate duplicates Z: 19 18.999 1.809 0.628 0.857 0.944 0.722 CB 1.186 19 residues pruned to eliminate duplicates Z: 20 20.268 1.780 0.624 0.917 1.000 0.632 CB 1.135 20 residues pruned to eliminate duplicates Z: 19 21.076 1.861 0.626 0.937 1.000 0.889 CB 1.143 19 residues pruned to eliminate duplicates Z: 20 20.821 1.788 0.712 0.901 0.947 0.737 CB 1.176 20 residues pruned to eliminate duplicates Z: 19 21.839 1.834 0.771 0.927 1.000 0.833 CB 1.111 19 residues pruned to eliminate duplicates Z: 22 17.771 1.646 0.748 0.822 0.952 0.810 CB 1.071 22 residues pruned to eliminate duplicates Z: 19 24.609 1.857 0.931 0.926 1.000 0.611 CB 1.134 19 residues pruned to eliminate duplicates Z: 21 20.856 1.755 0.788 0.864 0.950 0.800 CB 1.148 21 residues pruned to eliminate duplicates Z: 21 19.221 1.719 0.751 0.850 0.950 0.600 CB 1.113 21 residues pruned to eliminate duplicates Z: 8 6.062 1.519 0.242 0.413 1.000 0.714 CB 1.330 7 residues pruned to eliminate duplicates Z: 6 7.121 1.442 0.597 0.707 1.000 0.800 N 1.146 6 residues pruned to eliminate duplicates Z: 7 5.550 1.536 0.518 0.414 0.833 0.500 CA 1.276 7 residues pruned to eliminate duplicates Z: 8 6.346 1.555 0.820 0.419 0.714 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 26 8.753 1.571 0.384 0.272 0.880 0.400 CB 1.185 23 residues pruned to eliminate duplicates Z: 9 7.372 1.686 0.450 0.521 0.875 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 27 13.020 1.660 0.403 0.434 0.923 0.538 CB 1.272 26 residues pruned to eliminate duplicates Z: 6 7.421 1.479 0.710 0.799 1.000 0.600 CB 1.010 6 residues pruned to eliminate duplicates Z: 18 7.894 1.529 0.378 0.346 0.824 0.412 CB 1.305 18 residues pruned to eliminate duplicates Z: 17 7.949 1.655 0.372 0.353 0.750 0.500 CB 1.369 17 residues pruned to eliminate duplicates Z: 10 8.005 1.732 0.511 0.424 0.889 0.556 CA 1.242 10 residues pruned to eliminate duplicates Z: 24 8.602 1.551 0.399 0.332 0.783 0.478 CB 1.270 24 residues pruned to eliminate duplicates Z: 17 8.499 1.642 0.383 0.325 0.938 0.500 CB 1.209 17 residues pruned to eliminate duplicates Z: 14 8.658 1.682 0.419 0.410 0.923 0.462 CB 1.198 14 residues pruned to eliminate duplicates Z: 17 9.874 1.674 0.407 0.408 0.938 0.562 CB 1.230 17 residues pruned to eliminate duplicates Z: 20 10.890 1.635 0.576 0.418 0.842 0.684 CB 1.254 20 residues pruned to eliminate duplicates Z: 24 12.379 1.707 0.578 0.363 0.913 0.565 CB 1.216 24 residues pruned to eliminate duplicates Z: 9 2.529 1.317 0.475 0.204 0.875 0.500 CB 0.748 9 residues pruned to eliminate duplicates Z: 29 11.595 1.598 0.513 0.411 0.893 0.500 CB 1.114 29 residues pruned to eliminate duplicates Z: 16 7.704 1.710 0.411 0.322 0.867 0.467 CB 1.157 16 residues pruned to eliminate duplicates Z: 25 7.945 1.673 0.328 0.278 0.833 0.500 CB 1.126 25 residues pruned to eliminate duplicates Z: 26 7.903 1.652 0.445 0.242 0.760 0.440 CB 1.174 26 residues pruned to eliminate duplicates Z: 10 6.729 1.585 0.449 0.545 0.889 0.444 CB 1.052 10 residues pruned to eliminate duplicates Z: 11 6.009 1.582 0.440 0.436 0.900 0.600 CA 0.990 11 residues pruned to eliminate duplicates Z: 23 10.129 1.653 0.489 0.358 0.864 0.545 CB 1.184 23 residues pruned to eliminate duplicates Z: 8 3.453 1.635 0.458 0.547 0.714 0.571 CA 0.733 8 residues pruned to eliminate duplicates Z: 19 10.892 1.676 0.396 0.396 0.944 0.611 CA 1.297 19 residues pruned to eliminate duplicates Z: 11 5.740 1.545 0.446 0.536 0.800 0.400 CA 0.981 11 residues pruned to eliminate duplicates Z: 12 5.393 1.689 0.319 0.689 0.909 0.727 CA 0.675 12 residues pruned to eliminate duplicates Z: 18 15.399 1.674 0.925 0.677 1.000 0.706 CA 0.985 18 residues pruned to eliminate duplicates Z: 16 21.252 1.820 0.960 0.852 1.000 0.867 CA 1.138 16 residues pruned to eliminate duplicates Z: 16 18.160 1.791 0.930 0.941 1.000 0.800 CA 0.941 16 residues pruned to eliminate duplicates Z: 13 12.588 1.734 0.760 0.903 1.000 0.833 CA 0.849 13 residues pruned to eliminate duplicates Z: 12 7.884 1.762 0.811 0.763 0.909 0.636 CA 0.649 12 residues pruned to eliminate duplicates Z: 17 14.530 1.811 0.863 0.886 0.938 0.938 CA 0.828 17 residues pruned to eliminate duplicates Z: 18 17.194 1.746 0.945 0.827 0.941 0.824 CA 0.983 18 residues pruned to eliminate duplicates Z: 16 19.414 1.791 1.141 0.807 1.000 0.933 CA 1.000 16 residues pruned to eliminate duplicates Z: 16 17.113 1.808 0.962 0.810 0.933 0.733 CA 1.018 16 residues pruned to eliminate duplicates Z: 16 18.295 1.831 0.983 0.814 0.933 0.867 CA 1.060 16 residues pruned to eliminate duplicates Z: 15 21.781 1.893 0.979 0.924 1.000 0.786 CA 1.092 15 residues pruned to eliminate duplicates Z: 15 18.951 1.855 1.146 0.931 1.000 0.786 CA 0.889 15 residues pruned to eliminate duplicates Z: 12 13.930 1.931 0.516 0.825 0.909 0.818 CA 1.191 12 residues pruned to eliminate duplicates Z: 13 16.454 1.902 0.564 0.834 0.917 0.667 CA 1.306 13 residues pruned to eliminate duplicates Z: 12 15.695 1.909 0.756 0.823 0.909 0.364 CA 1.174 12 residues pruned to eliminate duplicates Z: 20 18.044 1.896 0.512 0.625 0.947 0.632 CA 1.355 23 residues pruned to eliminate duplicates Z: 14 17.962 1.925 0.555 0.869 0.923 0.615 CA 1.317 14 residues pruned to eliminate duplicates Z: 11 15.392 1.968 0.719 0.818 0.900 0.700 CA 1.214 11 residues pruned to eliminate duplicates Z: 12 16.296 1.963 0.665 0.822 1.000 0.818 CA 1.137 12 residues pruned to eliminate duplicates Z: 33 17.496 1.725 0.501 0.654 0.875 0.594 CA 1.183 33 residues pruned to eliminate duplicates Z: 17 9.855 1.772 0.498 0.652 0.938 0.438 CA 0.859 17 residues pruned to eliminate duplicates Z: 13 14.583 1.932 0.487 0.837 1.000 0.583 CA 1.096 13 residues pruned to eliminate duplicates Z: 27 16.274 1.797 0.434 0.696 0.962 0.769 CA 1.077 27 residues pruned to eliminate duplicates Z: 30 16.415 1.825 0.456 0.665 0.966 0.690 CA 1.020 30 residues pruned to eliminate duplicates Z: 37 21.342 1.844 0.524 0.600 1.000 0.667 CA 1.150 37 residues pruned to eliminate duplicates Z: 17 9.276 1.744 0.419 0.507 0.875 0.562 CA 1.064 17 residues pruned to eliminate duplicates Z: 13 6.130 1.665 0.578 0.426 0.750 0.583 CA 0.970 13 residues pruned to eliminate duplicates Z: 21 9.066 1.665 0.553 0.432 0.900 0.600 CA 0.934 21 residues pruned to eliminate duplicates Z: 27 14.817 1.786 0.570 0.639 0.846 0.462 CA 1.075 27 residues pruned to eliminate duplicates Z: 34 16.752 1.735 0.652 0.575 0.939 0.576 CA 1.007 34 residues pruned to eliminate duplicates Z: 25 11.233 1.709 0.393 0.576 0.917 0.708 CA 0.976 25 residues pruned to eliminate duplicates Z: 27 16.577 1.788 0.514 0.643 0.962 0.654 CA 1.092 27 residues pruned to eliminate duplicates Z: 21 13.479 1.782 0.483 0.552 0.950 0.600 CB 1.141 21 residues pruned to eliminate duplicates Z: 18 8.783 1.691 0.377 0.535 0.882 0.588 CA 1.002 18 residues pruned to eliminate duplicates Z: 29 16.052 1.813 0.480 0.650 0.893 0.607 CA 1.101 29 residues pruned to eliminate duplicates Z: 38 18.051 1.770 0.676 0.554 0.865 0.514 CA 1.098 38 residues pruned to eliminate duplicates Z: 33 19.535 1.755 0.474 0.698 0.969 0.594 CA 1.150 33 residues pruned to eliminate duplicates Z: 34 21.324 1.816 0.642 0.595 0.879 0.576 CA 1.294 34 residues pruned to eliminate duplicates Z: 42 23.624 1.837 0.588 0.671 0.951 0.463 CA 1.135 42 residues pruned to eliminate duplicates Z: 13 10.149 1.621 0.715 0.684 0.917 0.417 CB 0.971 13 residues pruned to eliminate duplicates Z: 38 23.207 1.820 0.775 0.653 0.919 0.649 CA 1.115 38 residues pruned to eliminate duplicates Z: 18 16.789 1.831 0.771 0.638 1.000 0.588 CB 1.104 18 residues pruned to eliminate duplicates Z: 11 10.990 1.910 0.616 0.531 1.000 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 12 9.262 1.816 0.631 0.561 1.000 0.545 CB 0.888 12 residues pruned to eliminate duplicates Z: 12 12.933 1.959 0.819 0.594 1.000 0.818 CB 1.000 12 residues pruned to eliminate duplicates Z: 14 11.459 1.780 0.890 0.510 0.923 0.615 CB 1.014 14 residues pruned to eliminate duplicates Z: 13 12.349 1.853 0.857 0.589 1.000 0.750 CB 0.951 13 residues pruned to eliminate duplicates Z: 17 16.940 1.869 0.942 0.695 0.938 0.625 CB 1.041 17 residues pruned to eliminate duplicates Z: 21 11.872 1.676 0.862 0.499 0.900 0.650 CB 0.947 21 residues pruned to eliminate duplicates Z: 26 15.952 1.790 0.636 0.593 0.880 0.560 CB 1.133 26 residues pruned to eliminate duplicates Z: 7 6.235 1.576 0.505 0.538 1.000 0.333 CB 1.033 Z: 7 3.466 1.514 0.739 0.773 0.667 0.667 CA 0.633 6 residues pruned to eliminate duplicates Z: 10 10.186 1.654 0.368 0.864 1.000 0.889 CA 1.100 10 residues pruned to eliminate duplicates Z: 9 15.093 1.724 0.689 0.883 1.000 1.000 CA 1.326 9 residues pruned to eliminate duplicates Z: 11 11.295 1.533 0.494 0.838 1.000 0.900 CA 1.166 11 residues pruned to eliminate duplicates Z: 13 10.517 1.603 0.761 0.507 0.917 0.750 CA 1.166 11 residues pruned to eliminate duplicates Z: 11 10.403 1.465 0.656 0.873 0.900 0.800 CA 1.098 11 residues pruned to eliminate duplicates Z: 14 10.874 1.504 0.569 0.590 1.000 0.769 CA 1.172 14 residues pruned to eliminate duplicates Z: 28 19.657 1.708 0.579 0.668 0.926 0.630 CA 1.297 28 residues pruned to eliminate duplicates Z: 10 7.108 1.756 0.242 0.566 0.889 0.444 CB 1.147 10 residues pruned to eliminate duplicates Z: 20 12.321 1.716 0.526 0.701 0.789 0.526 CB 1.138 20 residues pruned to eliminate duplicates Z: 27 14.052 1.738 0.498 0.617 0.846 0.500 CA 1.119 27 residues pruned to eliminate duplicates Z: 21 18.093 1.826 0.596 0.715 0.900 0.550 CA 1.269 21 residues pruned to eliminate duplicates Z: 18 13.866 1.767 0.592 0.759 0.824 0.588 CA 1.153 18 residues pruned to eliminate duplicates Z: 21 13.872 1.724 0.488 0.676 0.900 0.500 CB 1.143 21 residues pruned to eliminate duplicates Z: 16 12.913 1.758 0.640 0.789 0.867 0.600 CA 1.035 16 residues pruned to eliminate duplicates Z: 28 13.874 1.720 0.564 0.592 0.778 0.519 CA 1.169 28 residues pruned to eliminate duplicates Z: 19 13.292 1.734 0.585 0.725 0.833 0.611 CA 1.116 19 residues pruned to eliminate duplicates Z: 19 12.134 1.772 0.450 0.696 0.889 0.556 CA 1.047 19 residues pruned to eliminate duplicates Z: 33 23.792 1.830 0.593 0.700 0.938 0.500 CB 1.282 47 residues pruned to eliminate duplicates Z: 17 13.414 1.770 0.262 0.821 1.000 0.688 CA 1.136 17 residues pruned to eliminate duplicates Z: 30 19.094 1.782 0.429 0.610 1.000 0.690 CA 1.255 30 residues pruned to eliminate duplicates Z: 12 12.664 1.762 0.708 0.555 0.909 0.636 CA 1.324 12 residues pruned to eliminate duplicates Z: 12 12.073 1.760 0.746 0.538 0.909 0.636 CA 1.255 12 residues pruned to eliminate duplicates Z: 34 20.335 1.834 0.477 0.678 0.879 0.545 CA 1.263 34 residues pruned to eliminate duplicates Z: 22 10.669 1.764 0.278 0.454 0.857 0.476 CB 1.263 22 residues pruned to eliminate duplicates Z: 41 26.900 1.873 0.743 0.591 0.925 0.675 CB 1.291 41 residues pruned to eliminate duplicates Z: 8 5.914 1.818 0.399 0.458 0.714 0.429 CA 1.284 8 residues pruned to eliminate duplicates Z: 11 12.063 1.802 0.706 0.509 0.900 0.400 CA 1.367 11 residues pruned to eliminate duplicates Z: 25 16.638 1.776 0.610 0.466 0.917 0.458 CB 1.341 25 residues pruned to eliminate duplicates Z: 16 16.118 1.853 0.673 0.502 1.000 0.667 CA 1.340 16 residues pruned to eliminate duplicates Z: 25 16.812 1.790 0.560 0.456 0.875 0.542 CB 1.469 25 residues pruned to eliminate duplicates Z: 46 29.146 1.855 0.629 0.596 0.978 0.667 CA 1.342 46 residues pruned to eliminate duplicates Z: 14 14.638 1.872 0.509 0.535 1.000 0.769 CA 1.389 14 residues pruned to eliminate duplicates Z: 58 29.485 1.828 0.608 0.619 0.947 0.632 CB 1.253 58 residues pruned to eliminate duplicates Z: 26 14.024 1.752 0.514 0.462 0.840 0.560 CB 1.308 26 residues pruned to eliminate duplicates Z: 24 15.500 1.722 0.778 0.405 0.913 0.522 CB 1.277 24 residues pruned to eliminate duplicates Z: 12 6.072 1.703 0.643 0.197 0.727 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 25 19.103 1.805 0.697 0.516 0.958 0.583 CA 1.307 25 residues pruned to eliminate duplicates Z: 25 16.252 1.853 0.668 0.562 0.833 0.500 CA 1.213 25 residues pruned to eliminate duplicates Z: 39 17.006 1.782 0.427 0.556 0.868 0.474 CA 1.184 39 residues pruned to eliminate duplicates Z: 21 11.129 1.711 0.548 0.451 0.850 0.600 CB 1.163 21 residues pruned to eliminate duplicates Z: 37 22.904 1.788 0.746 0.574 0.944 0.417 CA 1.205 37 residues pruned to eliminate duplicates Z: 14 10.196 1.842 0.694 0.344 0.846 0.385 CA 1.270 14 residues pruned to eliminate duplicates Z: 43 22.145 1.806 0.736 0.560 0.952 0.548 CB 1.079 43 residues pruned to eliminate duplicates Z: 42 25.052 1.818 0.737 0.616 0.902 0.610 CA 1.230 42 residues pruned to eliminate duplicates Z: 44 22.995 1.810 0.586 0.569 0.884 0.628 CB 1.294 44 residues pruned to eliminate duplicates Z: 41 21.081 1.780 0.710 0.525 0.850 0.550 CB 1.256 41 residues pruned to eliminate duplicates Z: 39 20.316 1.809 0.620 0.550 0.868 0.553 CA 1.233 39 residues pruned to eliminate duplicates Z: 47 23.240 1.807 0.646 0.511 0.891 0.630 CA 1.278 47 residues pruned to eliminate duplicates Z: 31 27.321 1.895 0.867 0.615 0.967 0.600 CB 1.309 31 residues pruned to eliminate duplicates Z: 24 18.161 1.859 0.759 0.591 0.826 0.609 CB 1.284 24 residues pruned to eliminate duplicates Z: 56 23.264 1.767 0.724 0.513 0.891 0.564 CB 1.141 56 residues pruned to eliminate duplicates Z: 44 24.069 1.807 0.728 0.555 0.930 0.628 CB 1.198 44 residues pruned to eliminate duplicates Z: 27 20.737 1.821 0.720 0.609 1.000 0.538 CA 1.171 27 residues pruned to eliminate duplicates Z: 59 26.242 1.812 0.557 0.592 0.948 0.603 CA 1.179 59 residues pruned to eliminate duplicates Z: 48 22.054 1.784 0.827 0.502 0.851 0.511 CB 1.158 48 residues pruned to eliminate duplicates Z: 57 23.012 1.789 0.717 0.500 0.911 0.554 CB 1.100 57 residues pruned to eliminate duplicates Z: 18 14.342 1.788 0.899 0.571 0.882 0.706 CB 1.084 18 residues pruned to eliminate duplicates Z: 24 11.929 1.698 0.743 0.376 0.913 0.652 CB 1.050 24 residues pruned to eliminate duplicates Z: 22 11.866 1.785 0.733 0.439 0.857 0.524 CB 1.040 22 residues pruned to eliminate duplicates Z: 49 24.060 1.823 0.662 0.558 0.938 0.604 CB 1.156 49 residues pruned to eliminate duplicates Z: 46 24.762 1.810 0.856 0.486 0.933 0.378 CB 1.193 46 residues pruned to eliminate duplicates Z: 20 7.151 1.695 0.575 0.321 0.842 0.316 CB 0.889 20 residues pruned to eliminate duplicates Z: 16 8.636 1.686 0.759 0.389 0.800 0.533 CA 1.058 16 residues pruned to eliminate duplicates Z: 29 18.051 1.756 0.510 0.575 0.893 0.643 CB 1.340 28 residues pruned to eliminate duplicates Z: 13 20.274 1.877 0.567 0.912 1.000 0.917 CB 1.409 13 residues pruned to eliminate duplicates Z: 45 19.237 1.789 0.612 0.494 0.795 0.500 CB 1.271 45 residues pruned to eliminate duplicates Z: 22 24.367 1.853 0.953 0.689 0.952 0.810 CB 1.298 23 residues pruned to eliminate duplicates Z: 14 16.766 1.829 0.557 0.900 1.000 0.923 CB 1.167 14 residues pruned to eliminate duplicates Z: 22 17.868 1.781 0.667 0.648 0.952 0.667 CB 1.201 22 residues pruned to eliminate duplicates Z: 20 21.030 1.886 0.781 0.657 0.947 0.737 CA 1.310 20 residues pruned to eliminate duplicates Z: 20 18.276 1.780 0.649 0.574 1.000 0.579 CA 1.330 20 residues pruned to eliminate duplicates Z: 23 18.405 1.806 0.650 0.597 0.909 0.773 CA 1.320 23 residues pruned to eliminate duplicates Z: 25 20.420 1.777 0.746 0.648 0.917 0.750 CB 1.277 25 residues pruned to eliminate duplicates Z: 57 32.658 1.853 0.796 0.611 0.929 0.589 CB 1.271 56 residues pruned to eliminate duplicates Z: 16 19.482 1.758 0.613 0.778 1.000 0.933 CA 1.388 16 residues pruned to eliminate duplicates Z: 22 20.002 1.862 0.745 0.625 0.952 0.571 CB 1.254 22 residues pruned to eliminate duplicates Z: 15 10.145 1.763 0.723 0.411 0.857 0.643 CB 1.143 15 residues pruned to eliminate duplicates Z: 22 21.360 1.860 0.681 0.643 0.952 0.619 CA 1.370 22 residues pruned to eliminate duplicates Z: 23 19.216 1.764 0.631 0.658 0.955 0.591 CA 1.288 23 residues pruned to eliminate duplicates Z: 21 24.791 1.865 0.873 0.658 1.000 0.700 CB 1.370 21 residues pruned to eliminate duplicates Z: 21 21.722 1.806 0.658 0.704 1.000 0.750 CA 1.347 21 residues pruned to eliminate duplicates Z: 20 13.186 1.711 0.653 0.473 0.895 0.474 CA 1.228 20 residues pruned to eliminate duplicates Z: 21 22.457 1.865 0.612 0.703 1.000 0.500 CB 1.388 21 residues pruned to eliminate duplicates Z: 22 13.961 1.705 0.692 0.466 0.857 0.476 CA 1.276 22 residues pruned to eliminate duplicates Z: 30 14.949 1.625 0.631 0.446 0.931 0.621 CB 1.189 30 residues pruned to eliminate duplicates Z: 46 22.176 1.734 0.584 0.469 0.978 0.578 CA 1.270 46 residues pruned to eliminate duplicates Z: 20 15.455 1.792 0.396 0.553 1.000 0.579 CA 1.346 20 residues pruned to eliminate duplicates Z: 24 14.516 1.744 0.641 0.586 0.783 0.435 CB 1.243 24 residues pruned to eliminate duplicates Z: 15 14.105 1.807 0.814 0.657 0.786 0.357 CB 1.265 15 residues pruned to eliminate duplicates Z: 17 13.482 1.817 0.580 0.566 0.875 0.438 CB 1.260 17 residues pruned to eliminate duplicates Z: 15 13.711 1.848 0.738 0.596 0.786 0.357 CB 1.325 15 residues pruned to eliminate duplicates Z: 23 21.385 1.809 0.760 0.663 0.864 0.727 CB 1.426 23 residues pruned to eliminate duplicates Z: 22 21.076 1.837 0.715 0.676 0.857 0.571 CB 1.448 22 residues pruned to eliminate duplicates Z: 17 10.804 1.772 0.699 0.564 0.688 0.312 CB 1.227 17 residues pruned to eliminate duplicates Z: 15 14.947 1.833 0.744 0.645 0.857 0.429 CB 1.274 15 residues pruned to eliminate duplicates Z: 44 23.025 1.783 0.782 0.524 0.837 0.558 CB 1.289 44 residues pruned to eliminate duplicates Z: 23 22.696 1.755 0.817 0.708 0.909 0.636 CA 1.381 23 residues pruned to eliminate duplicates Z: 13 15.945 1.839 0.699 0.697 0.917 0.500 CB 1.342 13 residues pruned to eliminate duplicates Z: 11 7.596 1.543 0.602 0.568 0.900 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 7 7.035 1.586 0.352 0.675 1.000 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 6 7.011 1.684 0.354 0.783 1.000 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 8 6.863 1.751 0.134 0.711 1.000 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 6.353 1.681 0.255 0.842 1.000 0.400 CB 1.004 6 residues pruned to eliminate duplicates Z: 14 16.687 1.774 0.889 0.721 1.000 0.769 CB 1.131 13 residues pruned to eliminate duplicates Z: 17 15.191 1.793 0.419 0.783 1.000 0.812 CB 1.163 17 residues pruned to eliminate duplicates Z: 14 12.242 1.835 0.443 0.739 0.923 0.846 CB 1.122 14 residues pruned to eliminate duplicates Z: 21 12.720 1.721 0.609 0.629 0.900 0.650 CB 1.011 22 residues pruned to eliminate duplicates Z: 12 14.323 1.851 0.568 0.857 1.000 0.818 CB 1.097 12 residues pruned to eliminate duplicates Z: 20 10.851 1.738 0.339 0.704 0.947 0.737 CB 0.937 20 residues pruned to eliminate duplicates Z: 12 13.927 1.850 0.562 0.783 1.000 0.727 CB 1.132 12 residues pruned to eliminate duplicates Z: 19 12.776 1.821 0.540 0.690 0.889 0.722 CB 1.015 19 residues pruned to eliminate duplicates Z: 12 14.477 1.837 0.748 0.907 1.000 0.909 CB 0.966 12 residues pruned to eliminate duplicates Z: 12 17.955 1.850 0.908 0.897 1.000 0.636 CB 1.098 13 residues pruned to eliminate duplicates Z: 11 14.540 1.900 0.616 0.891 1.000 0.800 CB 1.077 11 residues pruned to eliminate duplicates Z: 11 13.240 1.866 0.797 0.871 1.000 0.500 CB 0.911 11 residues pruned to eliminate duplicates Z: 10 6.336 1.456 0.820 0.564 1.000 0.333 CA 0.749 10 residues pruned to eliminate duplicates Z: 7 3.032 1.319 0.027 0.704 0.833 0.500 CB 0.910 Z: 12 4.010 1.491 0.288 0.383 0.818 0.455 CB 0.872 7 residues pruned to eliminate duplicates Z: 8 3.271 1.636 -0.057 0.449 0.857 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 6 3.765 1.585 0.349 0.487 0.800 0.600 CA 0.997 6 residues pruned to eliminate duplicates Z: 13 4.765 1.637 0.412 0.562 0.750 0.667 CB 0.747 8 residues pruned to eliminate duplicates Z: 14 7.812 1.548 0.253 0.804 0.923 0.615 CB 0.928 17 residues pruned to eliminate duplicates Z: 16 8.199 1.520 0.149 0.840 0.933 0.667 CB 0.969 14 residues pruned to eliminate duplicates Z: 13 9.376 1.681 0.143 0.850 1.000 0.833 CA 1.043 15 residues pruned to eliminate duplicates Z: 14 9.324 1.569 0.256 0.878 1.000 0.769 CB 0.952 14 residues pruned to eliminate duplicates Z: 23 9.708 1.561 0.352 0.551 0.818 0.591 CB 1.140 24 residues pruned to eliminate duplicates Z: 27 11.999 1.614 0.487 0.588 0.885 0.731 CA 1.019 48 residues pruned to eliminate duplicates Z: 32 15.287 1.673 0.557 0.539 0.935 0.548 CA 1.085 32 residues pruned to eliminate duplicates Z: 19 6.510 1.657 0.371 0.566 0.722 0.500 CA 0.878 Z: 31 16.123 1.750 0.498 0.593 0.867 0.633 CA 1.186 50 residues pruned to eliminate duplicates Z: 24 8.803 1.536 0.360 0.512 0.870 0.609 CA 0.999 Z: 8 7.482 1.497 0.924 0.396 1.000 0.857 CA 1.096 8 residues pruned to eliminate duplicates Z: 12 10.172 1.788 0.678 0.382 0.909 0.545 CA 1.275 12 residues pruned to eliminate duplicates Z: 12 10.986 1.813 0.709 0.397 0.909 0.727 CA 1.311 12 residues pruned to eliminate duplicates Z: 18 8.225 1.586 0.604 0.367 0.824 0.412 CB 1.098 18 residues pruned to eliminate duplicates Z: 31 15.304 1.668 0.591 0.413 0.933 0.600 CB 1.235 31 residues pruned to eliminate duplicates Z: 6 2.160 1.559 0.024 0.289 0.800 0.800 N 0.959 6 residues pruned to eliminate duplicates Z: 12 9.681 1.779 0.601 0.383 0.909 0.818 CA 1.275 12 residues pruned to eliminate duplicates Z: 30 14.574 1.758 0.470 0.502 0.966 0.655 CB 1.083 30 residues pruned to eliminate duplicates Z: 24 17.490 1.844 0.766 0.659 0.870 0.609 CA 1.111 24 residues pruned to eliminate duplicates Z: 27 12.600 1.723 0.430 0.551 0.923 0.423 CA 1.034 27 residues pruned to eliminate duplicates Z: 24 16.554 1.857 0.775 0.640 0.870 0.609 CA 1.056 24 residues pruned to eliminate duplicates Z: 36 22.707 1.756 0.787 0.583 0.971 0.571 CA 1.163 36 residues pruned to eliminate duplicates Z: 37 20.764 1.798 0.597 0.517 0.944 0.639 CA 1.255 37 residues pruned to eliminate duplicates Z: 28 21.816 1.844 0.716 0.637 0.963 0.667 CA 1.211 28 residues pruned to eliminate duplicates Z: 14 10.313 1.716 0.709 0.620 0.769 0.462 CA 1.132 14 residues pruned to eliminate duplicates Z: 22 21.578 1.824 0.801 0.692 1.000 0.619 CA 1.202 22 residues pruned to eliminate duplicates Z: 24 26.828 1.878 0.985 0.684 1.000 0.652 CA 1.267 24 residues pruned to eliminate duplicates Z: 10 17.914 1.795 1.143 0.884 1.000 0.889 CA 1.122 10 residues pruned to eliminate duplicates Z: 20 22.253 1.865 0.807 0.634 0.947 0.632 CA 1.410 20 residues pruned to eliminate duplicates Z: 22 20.765 1.834 0.823 0.558 0.905 0.571 CB 1.416 22 residues pruned to eliminate duplicates Z: 19 22.015 1.927 0.737 0.661 1.000 0.667 CA 1.335 19 residues pruned to eliminate duplicates Z: 25 21.293 1.883 0.808 0.675 0.958 0.667 CA 1.134 25 residues pruned to eliminate duplicates Z: 19 23.182 1.924 1.001 0.609 1.000 0.611 CA 1.280 19 residues pruned to eliminate duplicates Z: 23 16.609 1.767 0.638 0.455 0.955 0.545 CB 1.341 23 residues pruned to eliminate duplicates Z: 21 21.639 1.852 0.954 0.569 0.950 0.650 CA 1.317 21 residues pruned to eliminate duplicates Z: 26 15.543 1.799 0.560 0.509 0.880 0.520 CB 1.247 26 residues pruned to eliminate duplicates Z: 29 20.470 1.821 0.779 0.564 0.929 0.571 CA 1.209 29 residues pruned to eliminate duplicates Z: 23 15.869 1.732 0.644 0.511 0.955 0.682 CA 1.231 23 residues pruned to eliminate duplicates Z: 45 24.132 1.788 0.739 0.563 0.932 0.659 CA 1.181 69 residues pruned to eliminate duplicates Z: 13 12.657 1.858 0.952 0.386 0.750 0.500 CB 1.517 13 residues pruned to eliminate duplicates Z: 6 10.728 1.826 0.752 0.602 1.000 0.200 N 1.361 6 residues pruned to eliminate duplicates Z: 7 10.918 1.692 1.076 0.737 0.833 0.167 CA 1.232 7 residues pruned to eliminate duplicates Z: 13 8.107 1.642 0.580 0.423 0.833 0.417 N 1.173 13 residues pruned to eliminate duplicates Z: 7 5.234 1.709 0.828 0.549 0.500 0.167 CB 1.304 7 residues pruned to eliminate duplicates Z: 12 10.052 1.800 0.695 0.437 0.727 0.545 N 1.457 13 residues pruned to eliminate duplicates Z: 8 9.073 1.736 0.793 0.654 0.714 0.571 N 1.336 8 residues pruned to eliminate duplicates Z: 12 8.519 1.686 0.803 0.471 0.727 0.455 N 1.197 12 residues pruned to eliminate duplicates Z: 9 4.310 1.493 0.400 0.368 0.750 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 15 9.867 1.656 0.672 0.372 0.857 0.643 CB 1.275 15 residues pruned to eliminate duplicates Z: 13 10.453 1.690 0.743 0.402 0.917 0.417 N 1.239 13 residues pruned to eliminate duplicates Z: 15 22.785 1.949 0.662 0.895 0.929 0.643 CB 1.451 Z: 16 13.093 1.876 0.296 0.825 0.800 0.800 CA 1.311 16 residues pruned to eliminate duplicates Z: 16 17.567 1.879 0.617 0.824 0.800 0.600 CA 1.409 16 residues pruned to eliminate duplicates Z: 17 14.038 1.757 0.723 0.603 0.812 0.500 CB 1.293 17 residues pruned to eliminate duplicates Z: 16 18.789 1.886 0.735 0.836 0.800 0.467 CB 1.387 16 residues pruned to eliminate duplicates Z: 19 19.716 1.846 0.826 0.791 0.833 0.333 CB 1.281 17 residues pruned to eliminate duplicates Z: 15 24.400 1.916 0.843 0.868 0.929 0.357 CB 1.453 17 residues pruned to eliminate duplicates Z: 16 21.640 1.824 0.789 0.831 0.933 0.467 CB 1.378 16 residues pruned to eliminate duplicates Z: 15 19.839 1.877 0.766 0.847 0.857 0.429 CB 1.385 22 residues pruned to eliminate duplicates Z: 15 21.180 1.899 0.813 0.875 0.857 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 17 24.665 1.840 1.092 0.855 0.938 0.125 CB 1.261 16 residues pruned to eliminate duplicates Z: 17 21.777 1.841 0.788 0.838 1.000 0.562 CB 1.236 17 residues pruned to eliminate duplicates Z: 18 18.004 1.877 0.691 0.767 0.941 0.588 CB 1.154 15 residues pruned to eliminate duplicates Z: 15 21.029 1.891 0.792 0.840 0.929 0.357 CB 1.332 15 residues pruned to eliminate duplicates Z: 21 15.651 1.678 0.702 0.609 1.000 0.700 CA 1.105 21 residues pruned to eliminate duplicates Z: 12 7.937 1.775 0.590 0.405 0.909 0.455 CB 1.031 12 residues pruned to eliminate duplicates Z: 13 6.835 1.708 0.516 0.387 0.917 0.667 CB 0.937 13 residues pruned to eliminate duplicates Z: 15 7.013 1.689 0.428 0.336 0.929 0.429 CB 1.001 15 residues pruned to eliminate duplicates Z: 17 6.128 1.589 0.473 0.325 0.875 0.625 CB 0.907 17 residues pruned to eliminate duplicates Z: 12 8.281 1.755 0.424 0.322 0.909 0.364 CB 1.338 12 residues pruned to eliminate duplicates Z: 24 13.690 1.733 0.626 0.456 0.870 0.391 CB 1.219 24 residues pruned to eliminate duplicates Z: 19 19.103 1.843 0.745 0.645 0.944 0.722 CA 1.295 19 residues pruned to eliminate duplicates Z: 22 16.210 1.762 0.776 0.533 0.905 0.571 CB 1.208 20 residues pruned to eliminate duplicates Z: 11 19.782 1.831 1.109 0.827 1.000 0.700 CA 1.221 12 residues pruned to eliminate duplicates Z: 12 20.879 1.848 0.980 0.863 1.000 0.636 CA 1.263 12 residues pruned to eliminate duplicates Z: 12 19.539 1.791 1.065 0.882 1.000 0.818 CA 1.152 12 residues pruned to eliminate duplicates Z: 12 17.228 1.771 0.872 0.869 1.000 0.636 CA 1.144 12 residues pruned to eliminate duplicates Z: 21 17.283 1.739 0.882 0.575 0.950 0.550 CA 1.157 21 residues pruned to eliminate duplicates Z: 20 23.048 1.822 0.920 0.580 1.000 0.368 CA 1.399 20 residues pruned to eliminate duplicates Z: 8 8.888 1.804 0.849 0.673 0.714 0.429 CA 1.201 8 residues pruned to eliminate duplicates Z: 20 18.051 1.774 0.771 0.643 0.947 0.526 CB 1.218 20 residues pruned to eliminate duplicates Z: 12 11.698 1.771 0.809 0.597 0.818 0.727 CA 1.227 13 residues pruned to eliminate duplicates Z: 13 15.923 1.785 0.714 0.807 0.917 0.667 CA 1.255 13 residues pruned to eliminate duplicates Z: 23 14.912 1.647 0.665 0.628 0.955 0.636 CA 1.077 22 residues pruned to eliminate duplicates Z: 11 12.650 1.645 1.122 0.763 0.900 0.600 N 1.009 12 residues pruned to eliminate duplicates Z: 13 18.379 1.775 0.864 0.856 1.000 0.833 CA 1.183 14 residues pruned to eliminate duplicates Z: 17 17.814 1.726 0.854 0.791 0.875 0.688 CA 1.232 17 residues pruned to eliminate duplicates Z: 17 18.448 1.688 0.823 0.746 1.000 0.750 CA 1.203 17 residues pruned to eliminate duplicates Z: 20 21.624 1.809 0.780 0.670 1.000 0.579 CB 1.317 20 residues pruned to eliminate duplicates Z: 17 17.614 1.741 0.824 0.741 0.875 0.500 N 1.277 17 residues pruned to eliminate duplicates Z: 22 13.804 1.690 0.680 0.555 0.905 0.667 CB 1.111 22 residues pruned to eliminate duplicates Z: 20 13.087 1.663 0.666 0.530 1.000 0.474 CB 1.052 20 residues pruned to eliminate duplicates Z: 21 19.322 1.768 0.909 0.601 0.950 0.600 CA 1.224 21 residues pruned to eliminate duplicates Z: 21 20.622 1.705 0.920 0.713 1.000 0.400 N 1.161 14 residues pruned to eliminate duplicates Z: 13 20.763 1.786 0.946 0.815 1.000 0.667 CA 1.312 13 residues pruned to eliminate duplicates Z: 8 2.721 1.311 0.269 0.212 1.000 0.571 CA 0.868 8 residues pruned to eliminate duplicates Z: 20 21.872 1.780 1.082 0.634 0.947 0.526 CA 1.260 20 residues pruned to eliminate duplicates Z: 20 18.576 1.778 0.945 0.705 0.947 0.579 CB 1.080 26 residues pruned to eliminate duplicates Z: 6 3.449 1.365 0.216 0.413 1.000 0.800 CB 1.018 385 residues left after pruning, divided into chains as follows: A: 11 B: 18 C: 29 D: 17 E: 6 F: 66 G: 19 H: 81 I: 12 J: 18 K: 77 L: 31 CC for partial structure against native data = 35.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.290, Contrast = 0.315, Connect. = 0.600 for dens.mod. cycle 1 = 0.288, Contrast = 0.366, Connect. = 0.631 for dens.mod. cycle 2 = 0.289, Contrast = 0.436, Connect. = 0.672 for dens.mod. cycle 3 = 0.289, Contrast = 0.446, Connect. = 0.678 for dens.mod. cycle 4 = 0.289, Contrast = 0.455, Connect. = 0.683 for dens.mod. cycle 5 = 0.289, Contrast = 0.461, Connect. = 0.686 for dens.mod. cycle 6 = 0.289, Contrast = 0.465, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.469, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.471, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.473, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2309 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 438 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 21.175 2.008 0.514 0.885 0.923 0.846 CB 1.510 B: 18 13.387 1.756 0.614 0.712 0.824 0.412 CB 1.148 C: 20 17.826 1.830 0.833 0.594 0.895 0.474 CA 1.246 D: 16 17.464 1.791 0.586 0.855 1.000 0.667 CA 1.172 E: 10 15.448 1.820 0.823 0.842 1.000 0.778 CA 1.157 F: 11 15.135 1.834 0.613 0.843 1.000 0.600 CB 1.205 11 residues pruned to eliminate duplicates G: 12 18.582 1.749 0.978 0.883 1.000 0.818 CA 1.170 H: 9 14.412 1.736 0.912 0.736 1.000 0.875 CB 1.242 I: 14 19.290 1.818 0.759 0.857 1.000 0.923 CA 1.232 J: 15 20.366 1.929 0.660 0.851 0.857 0.714 CB 1.468 14 residues pruned to eliminate duplicates K: 13 13.374 1.862 0.477 0.849 0.917 0.750 CA 1.136 13 residues pruned to eliminate duplicates L: 20 18.006 1.756 0.753 0.867 0.895 0.737 CB 1.097 M: 26 10.638 1.538 0.610 0.543 0.800 0.560 CB 1.030 N: 11 15.346 1.834 0.724 0.775 0.900 0.700 N 1.338 O: 21 14.407 1.685 0.563 0.860 0.950 0.600 CB 0.946 21 residues pruned to eliminate duplicates P: 9 8.686 1.758 0.546 0.576 1.000 0.500 CB 1.050 9 residues pruned to eliminate duplicates Q: 15 17.224 1.828 0.615 0.861 1.000 0.571 CA 1.146 15 residues pruned to eliminate duplicates R: 17 16.719 1.859 0.376 0.815 0.875 0.625 CB 1.421 17 residues pruned to eliminate duplicates S: 8 11.780 1.831 1.054 0.580 0.857 0.571 CB 1.279 T: 15 19.414 1.893 0.650 0.861 0.857 0.643 CB 1.425 15 residues pruned to eliminate duplicates U: 14 14.997 1.692 1.208 0.878 1.000 0.846 CA 0.808 11 residues pruned to eliminate duplicates V: 10 5.682 1.573 0.109 0.583 1.000 0.667 CB 1.003 10 residues pruned to eliminate duplicates W: 12 18.565 1.823 0.855 0.920 0.909 0.727 CB 1.283 12 residues pruned to eliminate duplicates X: 16 7.236 1.592 0.429 0.339 0.933 0.467 CB 1.048 Y: 9 10.998 1.864 0.387 0.809 0.875 0.750 CA 1.312 9 residues pruned to eliminate duplicates Z: 12 15.824 1.823 0.437 0.909 1.000 0.909 CA 1.293 Z: 16 11.240 1.767 0.416 0.822 0.933 0.600 CA 0.940 Z: 12 12.258 1.786 0.644 0.819 0.818 0.818 CA 1.166 12 residues pruned to eliminate duplicates Z: 34 17.743 1.780 0.706 0.572 0.909 0.606 CB 1.043 18 residues pruned to eliminate duplicates Z: 12 10.538 1.726 0.414 0.894 1.000 0.909 CB 0.934 Z: 9 13.094 1.859 0.504 0.834 1.000 0.875 CA 1.241 Z: 17 17.685 1.665 0.940 0.932 1.000 0.938 CA 0.955 13 residues pruned to eliminate duplicates Z: 8 8.135 1.581 0.344 0.652 1.000 0.571 N 1.255 8 residues pruned to eliminate duplicates Z: 14 14.154 1.783 0.395 0.881 1.000 0.846 CA 1.143 14 residues pruned to eliminate duplicates Z: 13 16.581 1.761 1.015 0.834 0.833 0.500 CA 1.214 13 residues pruned to eliminate duplicates Z: 11 19.026 1.759 1.055 0.917 1.000 0.600 CA 1.175 11 residues pruned to eliminate duplicates Z: 13 11.118 1.870 0.608 0.537 0.917 0.583 CB 1.123 Z: 14 15.809 1.864 0.393 0.863 1.000 0.769 CA 1.239 12 residues pruned to eliminate duplicates Z: 14 18.102 1.871 0.538 0.893 1.000 1.000 CA 1.252 14 residues pruned to eliminate duplicates Z: 11 5.910 1.606 0.251 0.374 0.900 0.500 CA 1.183 12 residues pruned to eliminate duplicates Z: 16 12.244 1.742 0.393 0.812 1.000 0.600 CA 0.994 16 residues pruned to eliminate duplicates Z: 17 11.097 1.795 0.105 0.882 0.938 0.750 CB 1.079 17 residues pruned to eliminate duplicates Z: 19 14.219 1.747 0.722 0.601 0.889 0.500 CA 1.138 19 residues pruned to eliminate duplicates Z: 15 15.045 1.827 0.534 0.860 0.929 0.714 CA 1.136 15 residues pruned to eliminate duplicates Z: 16 21.070 1.854 0.684 0.807 0.867 0.733 N 1.538 14 residues pruned to eliminate duplicates Z: 12 8.172 1.507 0.646 0.881 0.909 0.727 CB 0.791 4 residues pruned to eliminate duplicates Z: 10 9.095 1.725 0.115 0.922 1.000 0.889 CA 1.109 10 residues pruned to eliminate duplicates Z: 16 19.589 1.887 0.720 0.851 0.867 0.733 CB 1.331 15 residues pruned to eliminate duplicates Z: 36 19.861 1.809 0.718 0.533 0.943 0.543 CA 1.109 59 residues pruned to eliminate duplicates Z: 13 12.518 1.711 0.805 0.899 1.000 0.917 CA 0.836 Z: 22 16.880 1.647 0.771 0.894 0.952 0.857 CB 0.951 20 residues pruned to eliminate duplicates Z: 10 11.549 1.740 0.513 0.721 1.000 0.889 CA 1.198 Z: 20 7.436 1.545 0.269 0.341 0.842 0.579 CB 1.229 12 residues pruned to eliminate duplicates Z: 15 17.283 1.745 1.041 0.939 1.000 0.857 CA 0.901 15 residues pruned to eliminate duplicates Z: 11 5.571 1.421 0.180 0.595 0.900 0.400 CB 1.065 11 residues pruned to eliminate duplicates Z: 6 4.484 1.591 0.202 0.728 0.800 0.800 CB 1.067 6 residues pruned to eliminate duplicates Z: 8 7.811 1.699 0.765 0.835 0.714 0.286 CB 1.033 8 residues pruned to eliminate duplicates Z: 20 17.114 1.738 0.564 0.902 0.947 0.789 CB 1.087 20 residues pruned to eliminate duplicates Z: 9 9.333 1.777 0.828 0.711 1.000 0.750 CB 0.839 9 residues pruned to eliminate duplicates Z: 15 21.058 1.790 0.998 0.819 0.929 0.857 CB 1.285 Z: 13 14.264 1.871 0.472 0.869 0.917 0.667 CA 1.191 13 residues pruned to eliminate duplicates Z: 21 14.278 1.825 0.597 0.455 0.950 0.400 CB 1.207 21 residues pruned to eliminate duplicates Z: 17 16.240 1.785 0.638 0.812 0.812 0.625 CB 1.303 17 residues pruned to eliminate duplicates Z: 15 17.374 1.743 0.782 0.923 1.000 0.929 CA 1.050 15 residues pruned to eliminate duplicates Z: 25 14.045 1.604 0.545 0.688 0.917 0.750 CB 1.063 16 residues pruned to eliminate duplicates Z: 10 13.716 1.841 0.802 0.898 1.000 0.778 CA 0.986 10 residues pruned to eliminate duplicates Z: 12 7.482 1.665 0.325 0.620 0.909 0.636 CA 1.005 10 residues pruned to eliminate duplicates Z: 9 7.990 1.461 0.551 0.834 1.000 0.750 CB 0.934 9 residues pruned to eliminate duplicates Z: 16 17.166 1.685 0.921 0.789 0.933 0.467 CB 1.139 16 residues pruned to eliminate duplicates Z: 17 13.547 1.728 0.525 0.761 0.875 0.438 CB 1.165 18 residues pruned to eliminate duplicates Z: 14 13.820 1.805 0.301 0.894 0.923 0.923 CA 1.268 14 residues pruned to eliminate duplicates Z: 11 14.417 1.792 0.504 0.803 1.000 0.900 CA 1.299 11 residues pruned to eliminate duplicates Z: 22 18.024 1.719 0.768 0.845 0.952 0.667 CB 1.010 22 residues pruned to eliminate duplicates Z: 12 10.900 1.750 0.671 0.484 0.909 0.636 CA 1.256 Z: 8 12.212 1.804 0.517 0.870 1.000 0.857 CA 1.231 8 residues pruned to eliminate duplicates Z: 15 20.875 1.741 0.724 0.871 1.000 0.857 CA 1.355 15 residues pruned to eliminate duplicates Z: 17 7.995 1.554 0.169 0.748 0.875 0.750 CB 1.008 17 residues pruned to eliminate duplicates Z: 13 12.223 1.658 0.525 0.907 1.000 0.667 CB 0.992 13 residues pruned to eliminate duplicates Z: 15 11.064 1.699 0.590 0.754 0.714 0.500 N 1.223 15 residues pruned to eliminate duplicates Z: 11 5.583 1.449 0.553 0.383 0.800 0.400 N 1.111 11 residues pruned to eliminate duplicates Z: 14 16.394 1.692 0.823 0.794 0.923 0.769 CA 1.234 14 residues pruned to eliminate duplicates Z: 10 13.083 1.690 0.688 0.709 1.000 0.556 CB 1.264 Z: 12 14.388 1.760 0.784 0.827 0.909 0.727 CB 1.146 14 residues pruned to eliminate duplicates Z: 33 22.388 1.840 0.765 0.589 0.938 0.688 CB 1.194 29 residues pruned to eliminate duplicates Z: 7 4.022 1.705 0.022 0.387 0.833 0.500 CA 1.275 8 residues pruned to eliminate duplicates Z: 22 16.420 1.647 0.571 0.873 0.952 0.857 CB 1.059 22 residues pruned to eliminate duplicates Z: 7 7.755 1.748 0.504 0.564 0.833 0.667 O 1.358 7 residues pruned to eliminate duplicates Z: 15 19.272 1.894 0.618 0.780 0.857 0.643 CB 1.532 15 residues pruned to eliminate duplicates Z: 11 9.654 1.699 0.518 0.878 1.000 0.800 CA 0.859 11 residues pruned to eliminate duplicates Z: 12 13.448 1.635 0.655 0.743 0.909 0.636 N 1.326 12 residues pruned to eliminate duplicates Z: 10 13.023 1.870 0.450 0.789 0.889 0.444 CB 1.398 10 residues pruned to eliminate duplicates Z: 8 7.015 1.577 0.569 0.712 0.857 0.714 O 1.031 8 residues pruned to eliminate duplicates Z: 17 19.312 1.683 0.992 0.919 1.000 0.750 CA 1.015 16 residues pruned to eliminate duplicates Z: 15 14.753 1.777 0.627 0.767 0.857 0.429 CB 1.256 15 residues pruned to eliminate duplicates Z: 11 9.898 1.639 0.486 0.827 0.900 0.600 CB 1.076 11 residues pruned to eliminate duplicates Z: 10 9.455 1.500 0.710 0.820 0.889 0.667 CA 1.046 Z: 11 11.327 1.797 0.287 0.747 1.000 0.900 CA 1.241 11 residues pruned to eliminate duplicates Z: 14 8.987 1.606 0.722 0.824 0.769 0.615 CA 0.885 14 residues pruned to eliminate duplicates Z: 6 4.552 1.639 0.639 0.290 0.800 0.600 N 1.199 6 residues pruned to eliminate duplicates Z: 30 15.219 1.770 0.321 0.552 0.897 0.690 CB 1.282 12 residues pruned to eliminate duplicates Z: 12 13.886 1.778 0.403 0.876 1.000 0.818 CA 1.219 12 residues pruned to eliminate duplicates Z: 17 13.536 1.779 0.412 0.876 0.875 0.750 CB 1.119 17 residues pruned to eliminate duplicates Z: 14 8.197 1.601 0.272 0.655 0.923 0.769 CA 1.048 14 residues pruned to eliminate duplicates Z: 11 16.513 1.792 1.130 0.914 0.900 0.500 CB 1.075 11 residues pruned to eliminate duplicates Z: 11 14.305 1.835 0.637 0.885 0.900 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 9 13.113 1.797 0.431 0.739 1.000 0.875 CA 1.455 9 residues pruned to eliminate duplicates Z: 12 20.737 1.878 0.695 0.922 1.000 0.818 CB 1.381 13 residues pruned to eliminate duplicates Z: 16 8.583 1.648 0.365 0.491 0.867 0.600 CA 1.148 Z: 7 6.540 1.605 1.061 0.772 0.667 0.500 CB 0.952 Z: 7 6.959 1.708 0.357 0.587 1.000 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 9 6.626 1.581 0.393 0.384 1.000 0.625 CB 1.203 Z: 16 8.508 1.668 0.363 0.369 0.867 0.600 CA 1.283 19 residues pruned to eliminate duplicates Z: 14 22.796 1.949 0.826 0.893 0.923 0.308 CB 1.381 14 residues pruned to eliminate duplicates Z: 10 12.888 1.600 0.677 0.748 1.000 0.778 N 1.284 9 residues pruned to eliminate duplicates Z: 19 13.996 1.828 0.657 0.642 0.833 0.611 CB 1.145 20 residues pruned to eliminate duplicates Z: 11 12.268 1.742 0.813 0.868 1.000 1.000 CA 0.898 11 residues pruned to eliminate duplicates Z: 11 10.377 1.790 0.667 0.874 0.900 0.800 CB 0.889 11 residues pruned to eliminate duplicates Z: 14 13.884 1.826 0.316 0.883 1.000 0.769 CA 1.159 14 residues pruned to eliminate duplicates Z: 12 17.412 1.771 0.919 0.823 1.000 0.545 CA 1.167 12 residues pruned to eliminate duplicates Z: 10 18.836 1.875 0.768 0.861 1.000 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 23 19.909 1.839 0.680 0.657 0.955 0.500 CA 1.244 15 residues pruned to eliminate duplicates Z: 9 11.869 1.692 0.597 0.729 1.000 0.375 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 7.408 1.502 0.633 0.604 0.857 0.857 CA 1.206 Z: 8 13.814 1.787 0.947 0.825 1.000 0.714 CB 1.132 8 residues pruned to eliminate duplicates Z: 9 9.531 1.615 0.472 0.662 1.000 0.750 N 1.221 9 residues pruned to eliminate duplicates Z: 8 8.368 1.619 0.354 0.876 1.000 0.857 CB 1.048 8 residues pruned to eliminate duplicates Z: 23 13.645 1.591 0.557 0.828 0.955 0.773 CB 0.927 23 residues pruned to eliminate duplicates Z: 8 10.471 1.731 0.454 0.896 1.000 0.714 CA 1.126 12 residues pruned to eliminate duplicates Z: 19 10.891 1.751 0.639 0.574 0.833 0.611 CB 1.000 18 residues pruned to eliminate duplicates Z: 13 14.330 1.873 0.179 0.882 1.000 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 15 17.600 1.589 0.944 0.726 1.000 0.571 CA 1.241 15 residues pruned to eliminate duplicates Z: 22 16.403 1.836 0.590 0.595 0.952 0.571 CA 1.176 22 residues pruned to eliminate duplicates Z: 26 14.427 1.598 0.408 0.817 0.960 0.760 CB 1.015 22 residues pruned to eliminate duplicates Z: 13 23.128 1.795 0.847 0.899 1.000 0.583 CB 1.439 13 residues pruned to eliminate duplicates Z: 16 21.618 1.894 1.013 0.876 0.800 0.467 CB 1.330 16 residues pruned to eliminate duplicates Z: 8 2.170 1.205 0.066 0.413 0.857 0.571 CB 0.816 Z: 17 15.459 1.660 0.948 0.772 0.875 0.562 CA 1.074 16 residues pruned to eliminate duplicates Z: 46 21.631 1.781 0.622 0.552 0.933 0.533 CA 1.136 46 residues pruned to eliminate duplicates Z: 14 12.778 1.758 0.477 0.741 1.000 0.615 CA 1.100 12 residues pruned to eliminate duplicates Z: 6 6.286 1.489 0.653 0.698 1.000 0.600 N 0.953 6 residues pruned to eliminate duplicates Z: 8 8.605 1.662 0.229 0.822 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 15 8.492 1.605 0.489 0.768 0.857 0.714 CB 0.874 15 residues pruned to eliminate duplicates Z: 12 17.244 1.838 0.745 0.860 0.909 0.545 CB 1.311 12 residues pruned to eliminate duplicates 6 1.923 1.275 0.561 0.297 0.600 0.600 N 0.903 ? Z: 13 12.676 1.591 0.480 0.667 1.000 0.417 CB 1.332 10 residues pruned to eliminate duplicates Z: 6 7.936 1.587 0.742 0.851 1.000 0.800 N 0.951 6 residues pruned to eliminate duplicates 7 1.717 1.620 -0.041 0.530 0.667 0.500 CB 0.658 ? Z: 9 4.269 1.369 0.306 0.442 0.875 0.500 CB 1.025 Z: 8 9.344 1.643 0.485 0.825 1.000 1.000 CA 1.093 8 residues pruned to eliminate duplicates Z: 12 7.530 1.661 0.559 0.495 0.727 0.727 CA 1.212 10 residues pruned to eliminate duplicates Z: 13 9.473 1.628 0.488 0.832 0.917 0.583 CB 0.925 13 residues pruned to eliminate duplicates Z: 11 9.246 1.385 0.536 0.777 1.000 0.800 CA 1.077 11 residues pruned to eliminate duplicates Z: 8 4.699 1.413 0.743 0.260 0.857 0.429 N 1.107 Z: 15 23.176 1.828 0.845 0.898 0.929 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 11 12.224 1.839 0.267 0.915 0.900 0.900 CA 1.304 11 residues pruned to eliminate duplicates Z: 13 15.394 1.651 0.601 0.904 1.000 0.917 CA 1.197 11 residues pruned to eliminate duplicates Z: 10 11.513 1.654 0.513 0.874 1.000 0.889 CA 1.116 10 residues pruned to eliminate duplicates Z: 15 12.666 1.622 0.600 0.897 1.000 0.929 CA 0.934 13 residues pruned to eliminate duplicates Z: 9 12.799 1.813 0.786 0.686 1.000 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 14 8.299 1.565 0.789 0.615 0.769 0.615 CB 0.958 14 residues pruned to eliminate duplicates Z: 11 10.829 1.734 0.319 0.763 1.000 0.900 CB 1.185 11 residues pruned to eliminate duplicates Z: 15 18.422 1.746 0.756 0.764 1.000 0.500 CA 1.270 17 residues pruned to eliminate duplicates Z: 15 17.320 1.709 0.640 0.825 0.929 0.714 CA 1.342 15 residues pruned to eliminate duplicates Z: 15 14.935 1.649 0.925 0.884 0.929 0.429 CB 0.978 15 residues pruned to eliminate duplicates Z: 6 4.390 1.600 0.346 0.571 1.000 1.000 CA 0.851 6 residues pruned to eliminate duplicates Z: 12 13.729 1.680 0.451 0.874 1.000 0.909 CA 1.235 12 residues pruned to eliminate duplicates 6 1.935 1.311 0.007 0.451 0.800 0.600 CB 0.862 ? Z: 11 7.437 1.819 0.332 0.385 0.800 0.600 N 1.372 11 residues pruned to eliminate duplicates Z: 13 14.966 1.802 0.453 0.885 1.000 0.917 CA 1.192 13 residues pruned to eliminate duplicates Z: 9 8.615 1.571 0.317 0.835 1.000 0.500 CA 1.103 9 residues pruned to eliminate duplicates Z: 18 11.844 1.620 0.585 0.741 0.941 0.706 CA 0.958 18 residues pruned to eliminate duplicates Z: 19 12.359 1.579 0.660 0.811 0.944 0.722 CA 0.898 19 residues pruned to eliminate duplicates Z: 14 5.490 1.485 0.589 0.335 0.692 0.385 CB 1.117 14 residues pruned to eliminate duplicates Z: 9 12.294 1.538 0.903 0.822 1.000 0.750 CB 1.123 9 residues pruned to eliminate duplicates Z: 10 12.387 1.629 1.007 0.853 0.889 0.778 CA 1.050 10 residues pruned to eliminate duplicates Z: 6 2.703 1.600 0.360 0.314 0.600 0.600 C 1.138 Z: 31 18.057 1.739 0.515 0.673 0.933 0.600 CA 1.143 31 residues pruned to eliminate duplicates Z: 9 13.293 1.603 0.945 0.882 1.000 0.750 CA 1.091 8 residues pruned to eliminate duplicates Z: 12 7.669 1.528 0.209 0.830 1.000 0.818 CB 0.941 12 residues pruned to eliminate duplicates Z: 11 7.415 1.659 0.144 0.745 0.900 0.800 CA 1.103 11 residues pruned to eliminate duplicates Z: 10 13.497 1.709 0.626 0.738 1.000 0.889 CB 1.307 10 residues pruned to eliminate duplicates Z: 16 17.749 1.711 0.717 0.844 1.000 0.600 CA 1.160 15 residues pruned to eliminate duplicates Z: 11 7.597 1.765 0.082 0.861 1.000 0.900 CB 0.925 11 residues pruned to eliminate duplicates Z: 11 9.290 1.646 0.545 0.839 0.900 0.500 CA 0.959 11 residues pruned to eliminate duplicates Z: 21 18.746 1.694 0.673 0.894 1.000 0.650 CB 1.061 21 residues pruned to eliminate duplicates Z: 17 15.575 1.649 0.850 0.850 0.875 0.562 CB 1.081 17 residues pruned to eliminate duplicates Z: 12 10.514 1.665 0.606 0.769 0.818 0.364 N 1.141 12 residues pruned to eliminate duplicates Z: 7 7.183 1.788 0.562 0.786 0.833 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 11.317 1.585 0.528 0.810 1.000 1.000 N 1.261 Z: 9 6.175 1.511 0.214 0.640 1.000 0.750 CB 1.044 9 residues pruned to eliminate duplicates Z: 17 10.671 1.566 0.576 0.710 0.812 0.250 CB 1.100 17 residues pruned to eliminate duplicates Z: 10 5.954 1.675 0.515 0.366 0.889 0.556 CA 1.016 10 residues pruned to eliminate duplicates Z: 48 22.125 1.772 0.583 0.638 0.915 0.596 CA 1.105 48 residues pruned to eliminate duplicates Z: 15 16.708 1.722 0.888 0.819 0.857 0.571 CB 1.214 14 residues pruned to eliminate duplicates Z: 8 8.380 1.709 0.116 0.889 1.000 1.000 CA 1.196 8 residues pruned to eliminate duplicates Z: 13 16.163 1.771 0.650 0.886 1.000 0.667 CB 1.153 13 residues pruned to eliminate duplicates Z: 10 7.268 1.676 0.356 0.423 0.889 0.556 CA 1.299 10 residues pruned to eliminate duplicates Z: 11 7.447 1.739 0.604 0.341 1.000 0.600 CB 1.004 11 residues pruned to eliminate duplicates Z: 31 17.247 1.784 0.647 0.534 0.833 0.500 CB 1.243 31 residues pruned to eliminate duplicates Z: 10 10.603 1.494 0.621 0.825 1.000 0.667 CA 1.102 10 residues pruned to eliminate duplicates Z: 14 7.957 1.329 0.251 0.858 0.923 0.615 CB 1.059 8 residues pruned to eliminate duplicates Z: 12 15.130 1.824 0.581 0.848 0.909 0.545 CB 1.291 12 residues pruned to eliminate duplicates Z: 13 14.811 1.783 0.550 0.870 0.917 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 11 25.191 1.885 1.122 0.896 1.000 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 7 3.704 1.602 0.183 0.554 1.000 0.833 CB 0.756 7 residues pruned to eliminate duplicates Z: 16 14.655 1.649 0.809 0.913 1.000 0.867 CA 0.898 16 residues pruned to eliminate duplicates Z: 11 6.194 1.627 0.417 0.762 1.000 0.700 CB 0.673 Z: 17 11.268 1.723 0.391 0.588 0.875 0.625 CA 1.235 17 residues pruned to eliminate duplicates Z: 22 10.004 1.677 0.687 0.480 0.905 0.476 CB 0.870 22 residues pruned to eliminate duplicates Z: 13 6.055 1.498 0.269 0.418 0.917 0.500 CA 1.093 13 residues pruned to eliminate duplicates Z: 8 4.516 1.428 0.542 0.444 0.857 0.571 N 0.958 8 residues pruned to eliminate duplicates Z: 12 16.564 1.862 0.878 0.610 1.000 0.909 CB 1.286 13 residues pruned to eliminate duplicates Z: 6 3.550 1.527 0.082 0.364 1.000 0.600 CA 1.113 6 1.994 1.150 0.659 0.729 0.800 0.600 CB 0.475 ? Z: 10 7.645 1.555 0.371 0.865 0.778 0.444 N 1.126 10 residues pruned to eliminate duplicates Z: 7 5.276 1.639 0.208 0.399 1.000 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 10 12.814 1.620 0.732 0.729 1.000 0.778 CA 1.239 10 residues pruned to eliminate duplicates Z: 18 17.202 1.662 0.867 0.932 1.000 0.941 CA 0.939 18 residues pruned to eliminate duplicates Z: 13 12.663 1.711 0.468 0.848 1.000 0.833 CA 1.079 13 residues pruned to eliminate duplicates Z: 15 12.895 1.695 0.787 0.910 1.000 0.786 CA 0.807 15 residues pruned to eliminate duplicates Z: 18 16.722 1.853 0.683 0.749 0.882 0.529 CB 1.180 20 residues pruned to eliminate duplicates Z: 14 6.530 1.607 0.244 0.368 0.923 0.385 N 1.130 12 residues pruned to eliminate duplicates Z: 13 11.712 1.674 0.464 0.812 0.917 0.750 CB 1.147 13 residues pruned to eliminate duplicates 9 1.106 1.141 0.459 0.305 0.625 0.500 CB 0.467 ? Z: 6 2.910 1.278 0.272 0.624 0.800 0.800 CB 0.890 Z: 18 8.843 1.630 0.301 0.483 0.941 0.588 CA 1.093 18 residues pruned to eliminate duplicates Z: 11 11.466 1.799 0.583 0.867 0.800 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 8 9.924 1.660 0.650 0.688 1.000 0.857 CA 1.153 Z: 11 10.879 1.886 0.164 0.892 1.000 0.800 CA 1.126 11 residues pruned to eliminate duplicates Z: 13 6.904 1.605 0.657 0.396 0.917 0.583 CB 0.913 Z: 9 5.451 1.618 0.376 0.536 0.875 0.625 CB 0.954 9 residues pruned to eliminate duplicates Z: 6 3.140 1.154 0.765 0.450 1.000 0.800 CB 0.726 Z: 15 6.177 1.535 0.340 0.373 0.929 0.643 CB 0.990 28 residues pruned to eliminate duplicates Z: 6 8.001 1.789 0.359 0.600 1.000 0.800 CA 1.338 6 residues pruned to eliminate duplicates Z: 9 4.559 1.583 0.463 0.529 0.875 0.375 CB 0.773 Z: 13 10.689 1.748 0.783 0.443 0.917 0.667 CB 1.145 13 residues pruned to eliminate duplicates Z: 7 4.553 1.563 0.697 0.706 0.500 0.333 CA 1.163 7 residues pruned to eliminate duplicates Z: 6 3.173 1.498 0.051 0.701 0.800 0.600 CB 0.938 Z: 10 6.641 1.680 0.547 0.546 0.778 0.444 N 1.047 7 1.549 1.449 -0.221 0.331 0.833 0.500 CB 0.809 ? Z: 10 6.605 1.558 0.398 0.533 0.889 0.556 N 1.101 10 residues pruned to eliminate duplicates Z: 7 3.431 1.274 0.653 0.308 0.833 0.333 CA 0.988 Z: 7 5.128 1.484 0.698 0.715 0.833 0.333 CA 0.820 7 residues pruned to eliminate duplicates Z: 10 7.310 1.724 0.063 0.888 1.000 1.000 CA 0.958 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.235 1.593 0.411 0.723 1.000 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 12 10.296 1.687 0.438 0.548 0.909 0.455 CA 1.343 12 residues pruned to eliminate duplicates Z: 6 2.878 1.232 0.896 0.300 0.800 0.400 O 0.861 Z: 19 18.292 1.664 0.853 0.668 1.000 0.611 CA 1.196 19 residues pruned to eliminate duplicates Z: 17 19.097 1.760 0.689 0.757 0.938 0.625 CB 1.363 17 residues pruned to eliminate duplicates Z: 21 17.772 1.633 0.757 0.679 0.950 0.550 CA 1.237 17 residues pruned to eliminate duplicates Z: 16 16.412 1.780 0.698 0.769 0.933 0.667 CA 1.184 16 residues pruned to eliminate duplicates Z: 17 13.751 1.606 0.916 0.602 0.875 0.500 CB 1.159 18 residues pruned to eliminate duplicates Z: 14 18.602 1.740 0.959 0.811 1.000 0.615 CA 1.155 14 residues pruned to eliminate duplicates Z: 15 14.763 1.607 0.983 0.558 0.929 0.429 CA 1.260 15 residues pruned to eliminate duplicates Z: 14 16.093 1.828 0.905 0.630 0.923 0.385 CB 1.229 14 residues pruned to eliminate duplicates Z: 14 15.016 1.750 0.970 0.627 0.923 0.538 CB 1.161 14 residues pruned to eliminate duplicates Z: 13 13.676 1.702 0.912 0.584 0.917 0.500 CA 1.220 13 residues pruned to eliminate duplicates Z: 19 16.827 1.718 0.811 0.626 0.944 0.389 CB 1.198 19 residues pruned to eliminate duplicates Z: 17 21.012 1.698 1.067 0.804 0.938 0.625 CA 1.225 18 residues pruned to eliminate duplicates Z: 20 22.223 1.694 0.932 0.691 1.000 0.474 CA 1.308 19 residues pruned to eliminate duplicates Z: 16 19.802 1.735 0.960 0.825 0.867 0.467 CA 1.309 16 residues pruned to eliminate duplicates Z: 7 6.250 1.472 0.724 0.523 0.833 0.333 N 1.179 7 residues pruned to eliminate duplicates Z: 19 19.842 1.719 1.005 0.675 0.889 0.444 CA 1.300 19 residues pruned to eliminate duplicates Z: 17 7.881 1.645 0.280 0.334 0.875 0.562 CB 1.282 16 residues pruned to eliminate duplicates Z: 10 7.137 1.516 0.499 0.606 0.889 0.667 CA 1.065 10 residues pruned to eliminate duplicates Z: 13 7.605 1.754 0.513 0.367 0.750 0.583 CB 1.271 13 residues pruned to eliminate duplicates Z: 6 3.659 1.405 0.662 0.717 0.800 0.400 CA 0.719 6 residues pruned to eliminate duplicates Z: 14 10.343 1.649 0.486 0.388 1.000 0.462 CB 1.318 13 residues pruned to eliminate duplicates Z: 6 6.281 1.769 0.617 0.405 1.000 0.600 CA 1.085 6 residues pruned to eliminate duplicates Z: 18 8.872 1.626 0.293 0.406 0.941 0.647 CB 1.200 18 residues pruned to eliminate duplicates Z: 14 7.129 1.678 0.440 0.247 0.846 0.231 CB 1.295 14 residues pruned to eliminate duplicates Z: 12 7.847 1.739 0.497 0.332 0.909 0.636 CB 1.201 12 residues pruned to eliminate duplicates Z: 14 7.340 1.627 0.417 0.360 0.846 0.538 CB 1.214 14 residues pruned to eliminate duplicates Z: 13 8.806 1.663 0.600 0.400 0.917 0.500 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 7.509 1.420 0.780 0.821 1.000 0.667 CB 0.918 6 residues pruned to eliminate duplicates Z: 14 11.729 1.762 0.724 0.906 1.000 0.923 CA 0.762 14 residues pruned to eliminate duplicates Z: 16 20.312 1.751 1.190 0.867 0.933 0.800 CA 1.072 16 residues pruned to eliminate duplicates Z: 11 14.199 1.745 1.232 0.718 0.900 0.600 CA 1.051 11 residues pruned to eliminate duplicates Z: 15 19.338 1.762 1.205 0.856 0.929 0.429 CA 1.056 15 residues pruned to eliminate duplicates Z: 12 18.229 1.825 1.006 0.817 1.000 0.455 CA 1.140 12 residues pruned to eliminate duplicates Z: 13 13.749 1.748 0.963 0.697 0.750 0.667 CA 1.288 13 residues pruned to eliminate duplicates Z: 13 16.319 1.772 1.037 0.694 0.833 0.750 CA 1.312 13 residues pruned to eliminate duplicates Z: 11 25.708 1.876 1.372 0.840 1.000 0.800 CA 1.363 12 residues pruned to eliminate duplicates Z: 11 10.164 1.627 0.462 0.847 1.000 0.600 CA 1.003 11 residues pruned to eliminate duplicates Z: 16 21.442 1.759 1.068 0.934 1.000 0.867 CA 1.061 16 residues pruned to eliminate duplicates Z: 12 18.091 1.831 1.142 0.828 0.909 0.818 CA 1.152 12 residues pruned to eliminate duplicates Z: 16 19.607 1.758 0.822 0.850 1.000 0.800 CA 1.171 16 residues pruned to eliminate duplicates Z: 13 16.208 1.753 0.937 0.905 1.000 0.667 CA 0.981 13 residues pruned to eliminate duplicates Z: 14 9.376 1.527 0.773 0.545 0.846 0.769 CA 1.086 14 residues pruned to eliminate duplicates Z: 12 12.775 1.659 0.874 0.611 0.909 0.818 CA 1.226 12 residues pruned to eliminate duplicates Z: 11 11.533 1.683 0.642 0.538 1.000 0.600 CA 1.272 10 residues pruned to eliminate duplicates Z: 17 13.721 1.731 0.317 0.749 1.000 0.688 CA 1.205 17 residues pruned to eliminate duplicates Z: 20 12.447 1.795 0.324 0.633 0.947 0.737 CA 1.119 20 residues pruned to eliminate duplicates Z: 14 13.036 1.843 0.282 0.779 1.000 0.769 CB 1.196 14 residues pruned to eliminate duplicates Z: 14 13.680 1.782 0.303 0.852 1.000 0.846 CA 1.208 14 residues pruned to eliminate duplicates Z: 12 12.788 1.808 0.391 0.776 0.909 0.818 CA 1.322 12 residues pruned to eliminate duplicates Z: 22 19.874 1.899 0.532 0.709 1.000 0.714 CA 1.233 22 residues pruned to eliminate duplicates Z: 13 16.085 1.777 0.487 0.846 1.000 0.750 CB 1.306 13 residues pruned to eliminate duplicates Z: 19 20.836 1.891 0.774 0.675 0.944 0.667 CA 1.319 21 residues pruned to eliminate duplicates Z: 15 17.837 1.723 0.614 0.875 1.000 0.643 CB 1.247 15 residues pruned to eliminate duplicates Z: 17 19.489 1.800 0.775 0.629 0.938 0.688 CB 1.441 17 residues pruned to eliminate duplicates Z: 9 13.977 1.741 0.463 0.829 1.000 0.500 N 1.459 9 residues pruned to eliminate duplicates Z: 31 22.989 1.856 0.665 0.558 0.967 0.700 CB 1.328 62 residues pruned to eliminate duplicates Z: 14 20.331 1.750 0.798 0.888 1.000 0.615 CA 1.292 14 residues pruned to eliminate duplicates Z: 16 15.406 1.843 0.552 0.568 1.000 0.667 CA 1.302 16 residues pruned to eliminate duplicates Z: 19 17.140 1.835 0.659 0.586 0.944 0.556 CA 1.294 19 residues pruned to eliminate duplicates Z: 25 17.447 1.789 0.565 0.617 0.958 0.708 CA 1.188 25 residues pruned to eliminate duplicates Z: 39 21.441 1.819 0.731 0.559 0.842 0.553 CB 1.239 39 residues pruned to eliminate duplicates Z: 21 19.262 1.770 0.666 0.644 0.950 0.650 CA 1.343 21 residues pruned to eliminate duplicates Z: 18 15.971 1.831 0.554 0.585 0.941 0.706 CA 1.333 18 residues pruned to eliminate duplicates Z: 23 20.788 1.861 0.735 0.663 0.955 0.682 CA 1.236 23 residues pruned to eliminate duplicates Z: 9 9.325 1.799 0.312 0.631 1.000 0.875 CA 1.235 9 residues pruned to eliminate duplicates Z: 16 12.967 1.759 0.522 0.517 1.000 0.667 CA 1.229 19 residues pruned to eliminate duplicates Z: 7 11.473 1.889 0.414 0.806 1.000 0.833 CA 1.343 7 residues pruned to eliminate duplicates Z: 56 29.581 1.839 0.663 0.570 0.945 0.582 CA 1.289 80 residues pruned to eliminate duplicates Z: 47 28.299 1.828 0.587 0.618 1.000 0.522 CB 1.287 47 residues pruned to eliminate duplicates Z: 24 19.808 1.811 0.581 0.643 0.957 0.609 CA 1.319 Z: 9 7.584 1.820 0.495 0.791 0.750 0.625 CA 1.017 9 residues pruned to eliminate duplicates Z: 18 15.124 1.826 0.527 0.506 0.941 0.588 CB 1.390 20 residues pruned to eliminate duplicates Z: 19 22.579 1.895 0.660 0.777 0.944 0.667 CB 1.403 19 residues pruned to eliminate duplicates Z: 22 16.979 1.842 0.602 0.617 0.810 0.333 CB 1.390 22 residues pruned to eliminate duplicates Z: 46 31.629 1.851 0.698 0.596 1.000 0.489 CA 1.369 68 residues pruned to eliminate duplicates Z: 23 21.475 1.850 0.625 0.646 0.955 0.455 CB 1.393 Z: 13 11.759 1.640 0.610 0.766 0.833 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 41 22.584 1.791 0.606 0.540 0.925 0.475 CB 1.291 64 residues pruned to eliminate duplicates Z: 50 27.793 1.851 0.577 0.603 0.918 0.633 CB 1.343 50 residues pruned to eliminate duplicates Z: 25 20.497 1.802 0.615 0.640 0.958 0.458 CB 1.316 Z: 12 16.065 1.792 0.887 0.776 0.909 0.273 N 1.235 12 residues pruned to eliminate duplicates Z: 48 27.797 1.839 0.657 0.587 0.936 0.596 CA 1.308 73 residues pruned to eliminate duplicates Z: 21 22.591 1.878 0.786 0.721 0.950 0.500 CB 1.298 Z: 32 17.184 1.716 0.414 0.765 0.935 0.581 CB 1.075 37 residues pruned to eliminate duplicates Z: 18 12.064 1.641 0.332 0.781 0.941 0.588 CB 1.110 18 residues pruned to eliminate duplicates Z: 37 21.308 1.820 0.573 0.657 0.833 0.556 CB 1.287 37 residues pruned to eliminate duplicates Z: 6 6.052 1.905 0.211 0.658 0.800 0.800 CA 1.266 6 residues pruned to eliminate duplicates Z: 12 6.216 1.716 0.187 0.658 0.909 0.818 CB 0.875 12 residues pruned to eliminate duplicates Z: 17 15.578 1.814 0.490 0.849 0.875 0.688 CB 1.221 17 residues pruned to eliminate duplicates Z: 29 17.286 1.777 0.629 0.659 0.893 0.464 CB 1.090 29 residues pruned to eliminate duplicates Z: 47 24.245 1.783 0.612 0.664 0.891 0.543 CB 1.198 49 residues pruned to eliminate duplicates Z: 21 16.357 1.711 0.614 0.854 0.950 0.700 CB 1.030 21 residues pruned to eliminate duplicates Z: 37 26.974 1.846 0.791 0.745 0.889 0.611 CB 1.229 37 residues pruned to eliminate duplicates Z: 40 25.442 1.823 0.685 0.778 0.923 0.667 CB 1.124 40 residues pruned to eliminate duplicates Z: 20 17.913 1.775 0.829 0.865 0.895 0.632 CB 1.036 20 residues pruned to eliminate duplicates Z: 17 16.495 1.802 0.786 0.845 0.938 0.562 CB 1.016 17 residues pruned to eliminate duplicates Z: 61 32.604 1.858 0.608 0.656 0.933 0.533 CB 1.306 101 residues pruned to eliminate duplicates Z: 38 26.922 1.854 0.703 0.775 0.892 0.649 CB 1.233 Z: 23 16.262 1.651 0.668 0.789 0.909 0.682 CB 1.075 20 residues pruned to eliminate duplicates Z: 35 21.863 1.651 0.672 0.802 0.941 0.676 CB 1.108 34 residues pruned to eliminate duplicates Z: 18 17.668 1.776 0.757 0.917 0.941 0.882 CB 1.029 18 residues pruned to eliminate duplicates Z: 20 18.573 1.764 0.756 0.888 0.947 0.632 CB 1.046 20 residues pruned to eliminate duplicates Z: 20 16.390 1.774 0.562 0.856 0.947 0.632 CB 1.056 22 residues pruned to eliminate duplicates Z: 22 17.600 1.729 0.606 0.856 0.952 0.810 CB 1.071 22 residues pruned to eliminate duplicates Z: 7 6.629 1.759 0.347 0.637 1.000 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 8 8.249 1.726 0.520 0.611 0.857 0.429 CB 1.248 8 residues pruned to eliminate duplicates Z: 27 19.259 1.799 0.801 0.601 0.846 0.538 CB 1.252 27 residues pruned to eliminate duplicates Z: 7 7.845 1.752 0.571 0.481 1.000 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 6.059 1.692 0.556 0.593 0.833 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 20 8.274 1.707 0.160 0.591 0.895 0.579 CB 0.982 20 residues pruned to eliminate duplicates Z: 16 6.443 1.722 0.345 0.650 0.733 0.600 CB 0.852 16 residues pruned to eliminate duplicates Z: 12 6.093 1.637 0.166 0.599 0.909 0.727 CA 0.963 12 residues pruned to eliminate duplicates Z: 19 11.132 1.780 0.502 0.676 0.889 0.667 CB 0.939 19 residues pruned to eliminate duplicates Z: 11 9.826 1.789 0.396 0.856 1.000 0.800 CA 0.917 11 residues pruned to eliminate duplicates Z: 18 15.448 1.749 0.744 0.716 0.941 0.529 CB 1.073 18 residues pruned to eliminate duplicates Z: 13 10.665 1.584 0.985 0.853 0.917 0.583 CB 0.789 13 residues pruned to eliminate duplicates Z: 17 10.143 1.619 0.552 0.651 0.938 0.438 CA 0.936 17 residues pruned to eliminate duplicates Z: 11 10.636 1.800 0.554 0.884 1.000 0.700 CB 0.869 11 residues pruned to eliminate duplicates Z: 12 12.265 1.765 0.612 0.896 0.909 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 7 4.764 1.695 0.636 0.823 1.000 0.333 CB 0.530 7 residues pruned to eliminate duplicates Z: 9 8.766 1.697 0.729 0.579 1.000 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 6 3.253 1.378 0.380 0.396 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 9 2.464 1.513 -0.096 0.336 0.750 0.500 N 1.016 9 residues pruned to eliminate duplicates Z: 19 17.344 1.821 0.434 0.673 0.944 0.722 CB 1.413 19 residues pruned to eliminate duplicates Z: 19 17.047 1.881 0.480 0.679 0.889 0.722 CA 1.376 19 residues pruned to eliminate duplicates Z: 12 15.661 1.903 0.433 0.772 1.000 0.818 CA 1.361 12 residues pruned to eliminate duplicates Z: 23 13.304 1.759 0.481 0.531 0.818 0.636 CA 1.291 23 residues pruned to eliminate duplicates Z: 26 19.183 1.795 0.565 0.585 0.920 0.680 CB 1.368 26 residues pruned to eliminate duplicates Z: 19 16.764 1.849 0.597 0.702 0.833 0.722 N 1.336 19 residues pruned to eliminate duplicates Z: 19 18.563 1.858 0.641 0.635 0.889 0.722 N 1.422 19 residues pruned to eliminate duplicates Z: 12 13.521 1.803 0.925 0.637 0.909 0.545 CA 1.137 12 residues pruned to eliminate duplicates Z: 24 11.502 1.661 0.711 0.447 0.783 0.522 N 1.138 24 residues pruned to eliminate duplicates Z: 20 16.969 1.872 0.550 0.631 0.895 0.684 CB 1.325 20 residues pruned to eliminate duplicates Z: 14 17.481 1.829 0.714 0.847 0.923 0.385 CA 1.244 14 residues pruned to eliminate duplicates Z: 21 21.789 1.871 0.711 0.688 0.900 0.450 CB 1.423 21 residues pruned to eliminate duplicates Z: 33 20.498 1.798 0.499 0.662 0.906 0.719 CA 1.277 33 residues pruned to eliminate duplicates Z: 17 9.533 1.701 0.412 0.467 0.938 0.562 CA 1.095 17 residues pruned to eliminate duplicates Z: 9 3.235 1.682 0.419 0.303 0.625 0.250 CB 0.954 9 residues pruned to eliminate duplicates Z: 18 13.626 1.752 0.590 0.542 0.882 0.529 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 8.086 1.693 0.381 0.459 0.706 0.471 CB 1.239 18 residues pruned to eliminate duplicates Z: 32 14.512 1.710 0.626 0.488 0.839 0.452 CB 1.131 31 residues pruned to eliminate duplicates Z: 10 7.191 1.698 0.403 0.672 0.889 0.778 CA 0.965 10 residues pruned to eliminate duplicates Z: 17 8.506 1.689 0.355 0.553 0.812 0.625 CA 1.087 17 residues pruned to eliminate duplicates Z: 13 6.944 1.596 0.215 0.369 0.917 0.750 CA 1.297 13 residues pruned to eliminate duplicates Z: 13 6.434 1.676 0.283 0.429 1.000 0.667 CA 0.930 13 residues pruned to eliminate duplicates Z: 18 11.476 1.690 0.474 0.564 0.882 0.706 CB 1.189 18 residues pruned to eliminate duplicates Z: 19 9.649 1.696 0.372 0.499 0.833 0.389 CA 1.175 19 residues pruned to eliminate duplicates Z: 22 14.492 1.781 0.489 0.645 1.000 0.667 CB 1.041 22 residues pruned to eliminate duplicates Z: 38 20.859 1.766 0.554 0.687 0.919 0.676 CA 1.145 38 residues pruned to eliminate duplicates Z: 23 16.984 1.734 0.742 0.633 0.955 0.545 CA 1.108 23 residues pruned to eliminate duplicates Z: 21 15.614 1.690 0.929 0.627 0.900 0.500 CB 1.057 21 residues pruned to eliminate duplicates Z: 11 11.801 1.893 0.752 0.567 1.000 0.800 CB 1.055 11 residues pruned to eliminate duplicates Z: 17 10.970 1.763 0.676 0.523 0.812 0.562 CB 1.117 17 residues pruned to eliminate duplicates Z: 14 10.430 1.742 0.706 0.514 1.000 0.538 CB 0.960 14 residues pruned to eliminate duplicates Z: 16 10.057 1.865 0.323 0.342 0.867 0.333 CB 1.443 16 residues pruned to eliminate duplicates Z: 18 15.501 1.749 0.711 0.569 0.941 0.412 CB 1.249 18 residues pruned to eliminate duplicates Z: 21 11.381 1.758 0.785 0.507 0.950 0.500 CB 0.848 21 residues pruned to eliminate duplicates Z: 7 7.596 1.650 0.523 0.451 1.000 0.333 CB 1.298 7 residues pruned to eliminate duplicates Z: 23 13.919 1.816 0.537 0.314 0.955 0.455 CB 1.367 23 residues pruned to eliminate duplicates Z: 24 15.111 1.754 0.758 0.419 0.870 0.478 CB 1.279 56 residues pruned to eliminate duplicates Z: 45 26.558 1.857 0.692 0.509 0.955 0.614 CA 1.323 49 residues pruned to eliminate duplicates Z: 6 3.656 1.601 0.344 0.427 0.800 0.600 CA 1.024 6 residues pruned to eliminate duplicates Z: 13 6.875 1.797 0.189 0.406 0.833 0.833 CA 1.230 13 residues pruned to eliminate duplicates Z: 24 11.144 1.703 0.461 0.299 0.913 0.609 N 1.279 24 residues pruned to eliminate duplicates Z: 29 12.736 1.736 0.516 0.390 0.857 0.393 CB 1.199 29 residues pruned to eliminate duplicates Z: 28 14.767 1.745 0.548 0.445 0.889 0.667 CB 1.253 28 residues pruned to eliminate duplicates Z: 27 12.814 1.767 0.561 0.392 0.808 0.615 CA 1.265 27 residues pruned to eliminate duplicates Z: 32 10.090 1.693 0.390 0.351 0.774 0.484 CB 1.169 32 residues pruned to eliminate duplicates Z: 33 11.330 1.738 0.468 0.326 0.812 0.469 CA 1.169 33 residues pruned to eliminate duplicates Z: 37 18.636 1.801 0.562 0.522 0.889 0.722 CB 1.215 37 residues pruned to eliminate duplicates Z: 25 13.636 1.663 0.637 0.497 0.875 0.750 CB 1.172 25 residues pruned to eliminate duplicates Z: 25 10.761 1.812 0.176 0.331 0.917 0.292 CB 1.354 25 residues pruned to eliminate duplicates Z: 17 10.577 1.678 0.482 0.408 0.875 0.312 CB 1.338 17 residues pruned to eliminate duplicates Z: 11 4.101 1.461 0.347 0.466 1.000 0.400 CA 0.682 11 residues pruned to eliminate duplicates Z: 30 17.266 1.809 0.535 0.575 0.862 0.448 CB 1.246 30 residues pruned to eliminate duplicates Z: 22 17.767 1.791 0.760 0.617 0.952 0.524 CA 1.157 22 residues pruned to eliminate duplicates Z: 20 21.240 1.873 0.824 0.599 1.000 0.526 CB 1.298 20 residues pruned to eliminate duplicates Z: 21 19.885 1.854 0.737 0.606 1.000 0.600 CA 1.248 21 residues pruned to eliminate duplicates Z: 20 16.358 1.820 0.865 0.546 0.842 0.421 CA 1.255 20 residues pruned to eliminate duplicates Z: 19 23.035 1.847 0.896 0.662 1.000 0.667 CB 1.335 19 residues pruned to eliminate duplicates Z: 20 16.233 1.831 0.686 0.614 0.895 0.579 CA 1.211 20 residues pruned to eliminate duplicates Z: 20 18.650 1.844 0.885 0.602 0.842 0.684 CB 1.326 20 residues pruned to eliminate duplicates Z: 21 18.996 1.827 0.706 0.588 1.000 0.700 CB 1.253 21 residues pruned to eliminate duplicates Z: 21 18.351 1.837 0.757 0.564 0.950 0.550 CA 1.257 21 residues pruned to eliminate duplicates Z: 20 19.331 1.846 0.765 0.589 1.000 0.526 CB 1.250 20 residues pruned to eliminate duplicates Z: 19 21.907 1.892 0.867 0.655 1.000 0.778 CB 1.265 19 residues pruned to eliminate duplicates Z: 21 22.417 1.879 0.888 0.610 1.000 0.650 CA 1.273 21 residues pruned to eliminate duplicates Z: 22 21.383 1.807 0.901 0.594 0.905 0.524 CB 1.373 22 residues pruned to eliminate duplicates Z: 13 10.882 1.810 0.844 0.369 0.833 0.417 CB 1.300 13 residues pruned to eliminate duplicates Z: 11 10.126 1.864 0.555 0.459 0.800 0.400 N 1.440 11 residues pruned to eliminate duplicates Z: 13 9.825 1.811 0.507 0.418 0.833 0.500 N 1.358 13 residues pruned to eliminate duplicates Z: 12 8.402 1.763 0.730 0.447 0.727 0.455 CB 1.206 12 residues pruned to eliminate duplicates Z: 15 7.539 1.563 0.572 0.378 0.929 0.429 N 1.007 10 residues pruned to eliminate duplicates Z: 7 13.211 1.735 0.990 0.642 1.000 0.167 N 1.368 14 residues pruned to eliminate duplicates Z: 7 7.647 1.732 0.972 0.722 0.667 0.167 N 1.122 7 residues pruned to eliminate duplicates Z: 11 9.645 1.740 0.684 0.441 0.900 0.500 N 1.229 6 residues pruned to eliminate duplicates Z: 7 7.513 1.752 1.070 0.500 0.667 0.333 N 1.270 7 residues pruned to eliminate duplicates Z: 13 9.295 1.669 0.562 0.416 0.833 0.417 N 1.349 12 residues pruned to eliminate duplicates Z: 6 2.776 1.281 0.405 0.338 0.800 0.400 N 1.028 6 residues pruned to eliminate duplicates Z: 13 9.193 1.658 0.662 0.396 0.917 0.417 N 1.173 14 residues pruned to eliminate duplicates Z: 17 20.994 1.857 0.812 0.863 0.875 0.562 CB 1.307 17 residues pruned to eliminate duplicates Z: 21 16.799 1.810 0.656 0.737 0.850 0.600 CB 1.192 21 residues pruned to eliminate duplicates Z: 18 21.899 1.899 0.730 0.803 0.941 0.471 CB 1.318 18 residues pruned to eliminate duplicates Z: 15 20.251 1.917 0.599 0.873 0.857 0.500 CA 1.501 15 residues pruned to eliminate duplicates Z: 35 23.666 1.805 0.591 0.605 0.941 0.618 CB 1.358 54 residues pruned to eliminate duplicates Z: 25 15.941 1.781 0.593 0.641 0.833 0.417 CB 1.206 4 residues pruned to eliminate duplicates Z: 15 27.557 1.967 0.943 0.885 0.929 0.357 CB 1.499 27 residues pruned to eliminate duplicates Z: 17 23.090 1.857 0.972 0.816 0.875 0.375 CB 1.369 17 residues pruned to eliminate duplicates Z: 15 15.035 1.917 0.873 0.711 0.643 0.214 CB 1.437 15 residues pruned to eliminate duplicates Z: 22 19.437 1.837 0.886 0.719 0.857 0.381 CB 1.172 22 residues pruned to eliminate duplicates Z: 35 30.178 1.898 0.777 0.651 0.912 0.647 CA 1.462 50 residues pruned to eliminate duplicates Z: 18 20.612 1.898 0.819 0.724 0.882 0.529 CB 1.341 Z: 16 17.791 1.843 0.757 0.851 0.933 0.267 CB 1.125 17 residues pruned to eliminate duplicates Z: 16 23.649 1.925 0.821 0.865 0.933 0.533 CB 1.368 17 residues pruned to eliminate duplicates Z: 6 4.718 1.704 0.403 0.623 1.000 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 17 17.042 1.884 0.784 0.809 0.812 0.312 CB 1.192 17 residues pruned to eliminate duplicates Z: 30 12.957 1.715 0.471 0.571 0.862 0.586 CA 1.033 9 residues pruned to eliminate duplicates Z: 8 5.564 1.581 0.271 0.617 1.000 0.571 CA 0.937 15 residues pruned to eliminate duplicates Z: 10 6.877 1.641 0.456 0.616 0.889 0.333 CA 0.967 10 residues pruned to eliminate duplicates Z: 13 7.977 1.774 0.368 0.706 0.750 0.417 CA 1.049 13 residues pruned to eliminate duplicates Z: 23 12.277 1.744 0.324 0.697 0.909 0.682 CA 1.041 23 residues pruned to eliminate duplicates Z: 30 15.007 1.725 0.448 0.636 0.897 0.690 CB 1.096 16 residues pruned to eliminate duplicates Z: 16 15.458 1.820 0.450 0.806 1.000 0.733 CA 1.158 16 residues pruned to eliminate duplicates Z: 15 9.587 1.761 0.322 0.691 0.857 0.571 CA 1.078 15 residues pruned to eliminate duplicates Z: 28 13.478 1.662 0.367 0.583 0.926 0.593 CA 1.138 28 residues pruned to eliminate duplicates Z: 24 15.975 1.778 0.472 0.617 0.913 0.522 CB 1.248 24 residues pruned to eliminate duplicates Z: 23 13.511 1.795 0.336 0.651 0.864 0.500 CA 1.209 23 residues pruned to eliminate duplicates Z: 21 13.031 1.833 0.217 0.689 0.900 0.650 CA 1.220 21 residues pruned to eliminate duplicates Z: 23 12.385 1.807 0.334 0.643 0.864 0.591 CB 1.109 23 residues pruned to eliminate duplicates Z: 20 16.426 1.855 0.380 0.753 1.000 0.632 CA 1.174 20 residues pruned to eliminate duplicates Z: 21 16.352 1.841 0.461 0.698 0.950 0.650 CB 1.195 21 residues pruned to eliminate duplicates Z: 7 6.229 1.799 0.466 0.406 0.833 0.500 CA 1.278 7 residues pruned to eliminate duplicates Z: 12 6.102 1.635 0.509 0.397 0.818 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 8 4.927 1.794 0.348 0.344 0.714 0.571 CA 1.278 8 residues pruned to eliminate duplicates Z: 47 24.893 1.779 0.622 0.554 0.935 0.674 CA 1.290 98 residues pruned to eliminate duplicates Z: 41 21.731 1.797 0.855 0.536 0.825 0.500 CB 1.206 41 residues pruned to eliminate duplicates Z: 37 24.648 1.869 0.757 0.620 0.889 0.611 CB 1.257 37 residues pruned to eliminate duplicates Z: 48 26.164 1.844 0.643 0.579 0.936 0.660 CB 1.247 48 residues pruned to eliminate duplicates Z: 14 11.333 1.786 0.554 0.498 0.846 0.692 CA 1.341 14 residues pruned to eliminate duplicates Z: 55 26.610 1.814 0.749 0.543 0.889 0.519 CB 1.232 55 residues pruned to eliminate duplicates Z: 31 20.559 1.830 0.534 0.585 0.933 0.567 CB 1.321 31 residues pruned to eliminate duplicates Z: 46 20.096 1.800 0.609 0.495 0.933 0.444 CB 1.113 46 residues pruned to eliminate duplicates Z: 46 22.255 1.772 0.526 0.616 0.889 0.644 CA 1.237 46 residues pruned to eliminate duplicates Z: 54 28.218 1.846 0.585 0.580 0.925 0.566 CA 1.327 54 residues pruned to eliminate duplicates Z: 48 22.938 1.803 0.583 0.550 0.894 0.617 CB 1.249 48 residues pruned to eliminate duplicates Z: 23 15.389 1.822 0.585 0.628 0.864 0.591 CB 1.167 23 residues pruned to eliminate duplicates Z: 22 19.575 1.823 0.688 0.664 0.952 0.571 CB 1.252 22 residues pruned to eliminate duplicates Z: 33 24.018 1.843 0.803 0.591 0.938 0.594 CB 1.249 33 residues pruned to eliminate duplicates Z: 36 21.940 1.792 0.566 0.589 0.914 0.543 CA 1.327 36 residues pruned to eliminate duplicates Z: 45 25.158 1.825 0.467 0.689 0.955 0.659 CA 1.249 45 residues pruned to eliminate duplicates Z: 29 20.001 1.866 0.740 0.616 0.857 0.536 CA 1.217 29 residues pruned to eliminate duplicates Z: 23 20.743 1.820 0.626 0.623 0.955 0.682 CA 1.395 23 residues pruned to eliminate duplicates Z: 41 22.185 1.838 0.687 0.577 0.875 0.575 CA 1.201 41 residues pruned to eliminate duplicates Z: 40 22.878 1.778 0.585 0.577 0.974 0.667 CA 1.238 40 residues pruned to eliminate duplicates Z: 25 23.588 1.858 0.821 0.700 0.958 0.583 CA 1.238 25 residues pruned to eliminate duplicates Z: 33 18.781 1.778 0.679 0.510 0.906 0.500 CB 1.214 33 residues pruned to eliminate duplicates Z: 50 22.550 1.805 0.616 0.582 0.837 0.571 CB 1.220 50 residues pruned to eliminate duplicates Z: 30 20.532 1.755 0.710 0.602 0.897 0.517 CB 1.286 30 residues pruned to eliminate duplicates Z: 39 24.321 1.822 0.724 0.604 0.895 0.500 CA 1.272 39 residues pruned to eliminate duplicates Z: 27 18.083 1.846 0.645 0.587 0.885 0.500 CB 1.214 27 residues pruned to eliminate duplicates Z: 31 23.169 1.857 0.868 0.608 0.933 0.400 CB 1.179 31 residues pruned to eliminate duplicates Z: 59 26.746 1.793 0.624 0.630 0.862 0.638 CB 1.238 59 residues pruned to eliminate duplicates Z: 45 25.755 1.802 0.780 0.567 0.864 0.568 CA 1.314 65 residues pruned to eliminate duplicates Z: 29 21.682 1.854 0.779 0.623 0.964 0.571 CB 1.147 29 residues pruned to eliminate duplicates Z: 19 8.429 1.711 0.668 0.357 0.722 0.333 CB 1.124 19 residues pruned to eliminate duplicates Z: 42 25.697 1.819 0.732 0.603 0.902 0.659 CB 1.279 42 residues pruned to eliminate duplicates Z: 12 9.253 1.674 0.838 0.525 0.909 0.636 CB 0.974 12 residues pruned to eliminate duplicates Z: 16 11.642 1.753 0.854 0.413 0.867 0.667 CB 1.168 16 residues pruned to eliminate duplicates Z: 20 13.803 1.827 0.834 0.645 0.895 0.789 CB 0.922 20 residues pruned to eliminate duplicates Z: 18 14.073 1.860 0.967 0.518 0.882 0.647 CB 1.038 18 residues pruned to eliminate duplicates Z: 6 12.234 1.948 1.020 0.621 1.000 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 20 11.789 1.779 0.817 0.445 0.842 0.526 CB 1.051 20 residues pruned to eliminate duplicates Z: 15 4.733 1.599 0.547 0.287 0.643 0.429 CB 1.010 15 residues pruned to eliminate duplicates Z: 11 11.141 1.837 0.496 0.423 1.000 0.600 CB 1.389 11 residues pruned to eliminate duplicates Z: 14 6.982 1.648 0.498 0.312 0.846 0.308 CB 1.141 14 residues pruned to eliminate duplicates Z: 12 6.801 1.698 0.443 0.336 0.818 0.364 CA 1.223 12 residues pruned to eliminate duplicates Z: 10 7.647 1.739 0.283 0.444 0.889 0.556 N 1.360 10 residues pruned to eliminate duplicates Z: 15 5.491 1.643 0.399 0.326 0.786 0.500 CB 0.984 15 residues pruned to eliminate duplicates Z: 14 10.874 1.703 0.466 0.472 1.000 0.462 CB 1.243 14 residues pruned to eliminate duplicates Z: 15 7.830 1.696 0.696 0.399 0.857 0.500 CB 0.944 15 residues pruned to eliminate duplicates Z: 14 6.264 1.653 0.445 0.307 0.846 0.462 CB 1.065 14 residues pruned to eliminate duplicates Z: 12 9.060 1.622 0.844 0.667 0.909 0.636 CA 0.861 12 residues pruned to eliminate duplicates Z: 22 15.849 1.725 0.699 0.551 0.905 0.524 CB 1.241 22 residues pruned to eliminate duplicates Z: 11 16.136 1.841 0.838 0.812 1.000 0.700 CA 1.149 11 residues pruned to eliminate duplicates Z: 11 16.414 1.787 0.985 0.830 1.000 0.600 CA 1.100 12 residues pruned to eliminate duplicates Z: 12 14.787 1.739 1.002 0.763 0.909 0.455 CA 1.116 11 residues pruned to eliminate duplicates Z: 11 17.023 1.796 1.212 0.801 0.900 0.300 CA 1.158 12 residues pruned to eliminate duplicates Z: 9 15.690 1.739 1.137 0.861 0.875 0.375 CB 1.253 8 residues pruned to eliminate duplicates Z: 12 16.048 1.726 1.223 0.798 0.909 0.545 CA 1.069 12 residues pruned to eliminate duplicates Z: 21 17.520 1.775 0.800 0.566 0.950 0.450 CB 1.211 21 residues pruned to eliminate duplicates Z: 12 16.475 1.791 1.049 0.719 1.000 0.455 CA 1.110 12 residues pruned to eliminate duplicates Z: 13 12.801 1.724 0.465 0.825 1.000 0.833 CA 1.104 13 residues pruned to eliminate duplicates Z: 11 8.001 1.621 0.743 0.551 0.900 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 12 15.613 1.676 0.969 0.660 1.000 0.545 CB 1.230 13 residues pruned to eliminate duplicates Z: 15 17.867 1.710 0.767 0.857 1.000 0.429 CB 1.165 15 residues pruned to eliminate duplicates Z: 16 14.749 1.645 0.816 0.653 0.867 0.400 CA 1.275 16 residues pruned to eliminate duplicates Z: 17 16.899 1.733 0.618 0.791 0.938 0.625 CB 1.245 17 residues pruned to eliminate duplicates Z: 20 17.848 1.630 0.897 0.630 0.895 0.474 CB 1.309 15 residues pruned to eliminate duplicates Z: 14 18.307 1.767 0.662 0.849 0.923 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 17 23.381 1.756 0.999 0.769 1.000 0.562 CB 1.312 20 residues pruned to eliminate duplicates Z: 14 16.806 1.770 0.827 0.840 0.923 0.615 CB 1.165 14 residues pruned to eliminate duplicates Z: 19 20.138 1.805 0.816 0.648 1.000 0.500 CB 1.262 19 residues pruned to eliminate duplicates Z: 16 16.631 1.756 0.784 0.738 0.800 0.200 CB 1.384 16 residues pruned to eliminate duplicates Z: 18 15.034 1.759 0.779 0.665 0.882 0.353 CB 1.134 18 residues pruned to eliminate duplicates Z: 9 6.203 1.838 0.303 0.437 0.875 0.250 CB 1.116 9 residues pruned to eliminate duplicates Z: 17 18.549 1.810 0.918 0.754 0.875 0.375 CB 1.217 17 residues pruned to eliminate duplicates Z: 19 17.753 1.789 0.824 0.717 0.944 0.500 CB 1.116 19 residues pruned to eliminate duplicates Z: 33 19.843 1.685 0.810 0.613 0.938 0.562 CB 1.102 17 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 9 E: 21 F: 17 G: 40 H: 98 I: 13 J: 78 K: 32 CC for partial structure against native data = 30.09 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.290, Contrast = 0.323, Connect. = 0.596 for dens.mod. cycle 1 = 0.288, Contrast = 0.376, Connect. = 0.625 for dens.mod. cycle 2 = 0.289, Contrast = 0.442, Connect. = 0.666 for dens.mod. cycle 3 = 0.289, Contrast = 0.452, Connect. = 0.673 for dens.mod. cycle 4 = 0.289, Contrast = 0.460, Connect. = 0.679 for dens.mod. cycle 5 = 0.289, Contrast = 0.465, Connect. = 0.683 for dens.mod. cycle 6 = 0.289, Contrast = 0.470, Connect. = 0.686 for dens.mod. cycle 7 = 0.289, Contrast = 0.472, Connect. = 0.688 for dens.mod. cycle 8 = 0.289, Contrast = 0.474, Connect. = 0.690 for dens.mod. cycle 9 = 0.289, Contrast = 0.475, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2292 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 417 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 17.952 1.848 0.617 0.550 0.871 0.419 CB 1.179 B: 11 18.066 1.891 0.855 0.798 1.000 0.600 CA 1.255 C: 14 15.575 1.720 1.216 0.840 1.000 0.615 CA 0.846 D: 11 10.027 1.837 0.064 0.889 0.900 0.900 CB 1.297 E: 10 11.616 1.843 0.850 0.542 0.889 0.556 CA 1.226 8 residues pruned to eliminate duplicates F: 11 14.069 1.786 0.583 0.865 1.000 0.600 CA 1.153 G: 11 9.834 1.813 0.280 0.886 0.900 0.800 CA 1.074 H: 13 18.324 1.833 0.991 0.877 0.833 0.667 CA 1.263 11 residues pruned to eliminate duplicates I: 15 18.251 1.803 0.947 0.916 1.000 0.786 CA 0.981 11 residues pruned to eliminate duplicates J: 15 15.710 1.779 0.655 0.910 1.000 0.786 CB 1.011 K: 12 18.980 1.829 1.078 0.924 1.000 1.000 CA 1.057 12 residues pruned to eliminate duplicates L: 9 12.191 1.922 0.429 0.901 1.000 0.875 CA 1.120 9 residues pruned to eliminate duplicates M: 12 9.426 1.661 0.382 0.868 1.000 0.727 CA 0.905 12 residues pruned to eliminate duplicates N: 7 15.707 1.904 0.750 0.827 1.000 0.667 CA 1.451 O: 14 15.053 1.828 0.382 0.821 0.923 0.769 CA 1.355 14 residues pruned to eliminate duplicates P: 9 4.785 1.725 0.262 0.547 0.750 0.250 CB 0.990 Q: 11 15.054 1.835 0.559 0.864 1.000 0.700 CA 1.220 11 residues pruned to eliminate duplicates R: 7 13.000 1.748 0.974 0.619 1.000 0.667 CB 1.375 S: 13 11.536 1.824 0.155 0.883 1.000 0.833 CA 1.143 13 residues pruned to eliminate duplicates T: 8 11.165 1.652 1.398 0.755 0.714 0.429 CA 1.188 U: 12 19.412 1.886 0.703 0.857 1.000 0.727 CB 1.344 9 residues pruned to eliminate duplicates V: 12 12.141 1.805 0.503 0.818 1.000 0.818 CA 1.024 12 residues pruned to eliminate duplicates W: 8 10.874 1.816 0.526 0.862 0.857 0.857 CA 1.270 7 residues pruned to eliminate duplicates X: 12 14.710 1.862 0.265 0.925 1.000 1.000 CA 1.322 12 residues pruned to eliminate duplicates Y: 13 15.516 1.845 0.405 0.892 1.000 0.917 CA 1.241 13 residues pruned to eliminate duplicates Z: 17 11.703 1.676 0.397 0.911 1.000 0.562 CB 0.886 12 residues pruned to eliminate duplicates Z: 11 16.652 1.805 0.820 0.894 0.900 0.500 CA 1.278 11 residues pruned to eliminate duplicates Z: 6 4.599 1.398 0.692 0.551 0.800 0.800 C 1.034 6 residues pruned to eliminate duplicates Z: 9 9.667 1.889 0.225 0.857 1.000 0.875 CA 1.089 9 residues pruned to eliminate duplicates Z: 11 14.739 1.816 0.823 0.798 0.900 0.700 CA 1.205 11 residues pruned to eliminate duplicates Z: 8 4.532 1.625 0.224 0.508 0.714 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 16 7.658 1.732 0.494 0.325 0.733 0.467 CB 1.263 Z: 13 8.389 1.697 0.544 0.356 0.833 0.333 CB 1.296 16 residues pruned to eliminate duplicates Z: 8 6.807 1.618 0.529 0.905 1.000 0.857 CA 0.740 Z: 14 13.801 1.723 0.834 0.748 0.769 0.231 CB 1.261 14 residues pruned to eliminate duplicates Z: 12 11.356 1.571 0.335 0.780 1.000 0.818 CA 1.276 9 residues pruned to eliminate duplicates Z: 12 12.424 1.898 0.292 0.775 0.909 0.727 CA 1.318 12 residues pruned to eliminate duplicates Z: 7 7.614 1.772 0.670 0.404 0.833 0.333 CA 1.393 Z: 17 6.946 1.708 0.431 0.392 0.750 0.625 CB 1.062 Z: 9 11.270 1.762 0.657 0.793 0.875 0.625 CA 1.207 11 residues pruned to eliminate duplicates Z: 7 8.585 1.662 0.425 0.613 1.000 0.667 CB 1.330 Z: 9 8.259 1.538 0.503 0.653 0.875 0.625 CB 1.252 Z: 10 13.121 1.769 0.395 0.714 1.000 0.556 CA 1.460 Z: 13 14.587 1.637 0.649 0.902 1.000 0.583 CA 1.112 Z: 16 8.074 1.791 0.365 0.388 0.800 0.533 CA 1.200 16 residues pruned to eliminate duplicates Z: 17 16.164 1.706 0.674 0.783 0.875 0.500 CB 1.260 17 residues pruned to eliminate duplicates Z: 16 15.376 1.636 0.854 0.842 0.800 0.600 CB 1.219 Z: 9 10.208 1.982 0.210 0.625 1.000 0.750 CA 1.337 9 residues pruned to eliminate duplicates Z: 11 11.974 1.846 0.655 0.803 0.700 0.500 N 1.359 7 residues pruned to eliminate duplicates Z: 15 15.028 1.781 0.682 0.802 0.857 0.571 CA 1.202 12 residues pruned to eliminate duplicates Z: 6 5.282 1.646 0.613 0.648 1.000 0.800 CB 0.775 Z: 12 10.730 1.759 0.592 0.458 0.909 0.636 CA 1.327 12 residues pruned to eliminate duplicates Z: 14 19.688 1.781 0.940 0.837 0.923 0.462 CA 1.281 16 residues pruned to eliminate duplicates Z: 15 17.058 1.870 0.434 0.902 0.929 0.786 CA 1.306 15 residues pruned to eliminate duplicates Z: 6 9.819 1.714 0.638 0.816 1.000 0.600 CB 1.189 Z: 11 10.073 1.719 0.555 0.765 0.900 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 15 11.252 1.688 0.719 0.438 0.857 0.429 CB 1.289 Z: 8 7.865 1.611 0.403 0.845 0.857 0.714 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 11.893 1.721 0.570 0.881 1.000 0.667 CA 1.301 7 residues pruned to eliminate duplicates Z: 13 13.841 1.738 0.789 0.915 1.000 0.917 CA 0.908 13 residues pruned to eliminate duplicates Z: 9 14.847 1.846 0.286 0.901 1.000 0.875 CA 1.579 9 residues pruned to eliminate duplicates Z: 13 17.389 1.709 0.797 0.876 0.917 0.500 CB 1.296 14 residues pruned to eliminate duplicates Z: 16 15.449 1.675 0.537 0.817 0.933 0.400 CB 1.262 16 residues pruned to eliminate duplicates Z: 10 4.418 1.665 0.135 0.253 0.778 0.556 CA 1.329 Z: 15 12.968 1.705 0.373 0.914 1.000 0.786 CB 1.047 15 residues pruned to eliminate duplicates Z: 11 17.206 1.841 0.989 0.863 1.000 0.700 CA 1.091 11 residues pruned to eliminate duplicates Z: 8 8.016 1.984 0.672 0.419 0.714 0.571 CA 1.391 11 residues pruned to eliminate duplicates Z: 13 11.040 1.724 0.234 0.804 0.917 0.667 CA 1.254 11 residues pruned to eliminate duplicates Z: 10 9.109 1.701 0.386 0.578 0.889 0.444 N 1.344 10 residues pruned to eliminate duplicates Z: 9 10.804 1.759 0.828 0.417 1.000 0.625 CA 1.295 Z: 14 7.218 1.614 0.197 0.524 0.769 0.615 CB 1.317 Z: 10 12.783 1.754 0.668 0.791 1.000 0.667 CA 1.128 10 residues pruned to eliminate duplicates Z: 11 9.901 1.543 0.465 0.648 1.000 0.400 CA 1.207 11 residues pruned to eliminate duplicates Z: 7 4.126 1.379 0.643 0.429 0.833 0.333 N 0.960 6 residues pruned to eliminate duplicates Z: 16 13.209 1.757 0.376 0.813 0.933 0.867 CA 1.151 16 residues pruned to eliminate duplicates Z: 8 2.433 1.516 0.287 0.206 0.571 0.429 N 1.168 8 residues pruned to eliminate duplicates Z: 10 14.953 1.742 0.423 0.920 1.000 1.000 CB 1.416 10 residues pruned to eliminate duplicates Z: 15 14.916 1.748 0.823 0.918 1.000 0.857 CB 0.882 15 residues pruned to eliminate duplicates Z: 13 9.829 1.740 0.615 0.433 1.000 0.583 CB 1.082 9 residues pruned to eliminate duplicates Z: 15 12.020 1.588 0.727 0.821 0.786 0.357 CB 1.129 15 residues pruned to eliminate duplicates Z: 9 4.157 1.491 0.488 0.387 0.625 0.375 N 1.195 Z: 20 11.835 1.799 0.517 0.359 0.895 0.632 CB 1.295 25 residues pruned to eliminate duplicates Z: 16 12.358 1.731 0.371 0.830 0.933 0.667 CB 1.083 16 residues pruned to eliminate duplicates Z: 25 15.180 1.694 0.753 0.509 0.875 0.625 CB 1.182 26 residues pruned to eliminate duplicates Z: 13 11.216 1.616 0.618 0.921 1.000 0.750 CA 0.871 13 residues pruned to eliminate duplicates Z: 11 6.715 1.627 0.448 0.278 0.800 0.500 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 6.736 1.619 0.301 0.872 0.889 0.889 CA 0.874 10 residues pruned to eliminate duplicates Z: 11 7.783 1.652 0.208 0.649 0.900 0.600 CA 1.193 Z: 11 4.843 1.447 0.464 0.370 0.800 0.600 CA 1.039 Z: 16 15.465 1.778 0.461 0.775 0.933 0.667 CB 1.292 16 residues pruned to eliminate duplicates Z: 13 5.984 1.648 0.249 0.414 0.833 0.583 CB 1.102 14 residues pruned to eliminate duplicates Z: 20 12.050 1.664 0.120 0.908 1.000 0.789 CB 1.054 20 residues pruned to eliminate duplicates Z: 10 11.502 1.900 0.583 0.698 0.889 0.778 CA 1.197 10 residues pruned to eliminate duplicates Z: 12 19.044 1.798 1.111 0.764 0.909 0.545 N 1.316 12 residues pruned to eliminate duplicates 6 1.884 1.530 0.193 0.320 0.600 0.400 N 0.938 ? Z: 22 8.330 1.744 0.471 0.314 0.857 0.286 CB 1.016 15 residues pruned to eliminate duplicates Z: 13 8.844 1.637 0.482 0.557 0.917 0.667 CB 1.086 Z: 15 19.255 1.822 0.676 0.822 0.929 0.429 CA 1.373 15 residues pruned to eliminate duplicates Z: 15 9.996 1.728 0.191 0.841 1.000 0.857 CB 0.968 15 residues pruned to eliminate duplicates Z: 13 19.594 1.639 0.932 0.908 1.000 0.583 CA 1.268 15 residues pruned to eliminate duplicates Z: 20 10.004 1.776 0.368 0.428 0.842 0.316 CB 1.209 19 residues pruned to eliminate duplicates Z: 16 18.969 1.861 0.746 0.742 0.933 0.667 CB 1.301 14 residues pruned to eliminate duplicates Z: 11 10.068 1.749 0.602 0.903 1.000 0.500 CB 0.810 Z: 14 8.017 1.784 0.554 0.388 0.769 0.692 CB 1.175 10 residues pruned to eliminate duplicates Z: 11 11.449 1.690 0.393 0.722 1.000 0.900 CA 1.258 13 residues pruned to eliminate duplicates Z: 20 12.712 1.654 0.330 0.885 1.000 0.947 CB 0.957 20 residues pruned to eliminate duplicates Z: 8 9.895 1.803 0.415 0.755 1.000 0.857 CB 1.168 Z: 15 12.246 1.801 0.336 0.742 0.857 0.714 CA 1.277 15 residues pruned to eliminate duplicates Z: 13 12.140 1.719 0.489 0.919 1.000 0.917 CB 0.965 13 residues pruned to eliminate duplicates Z: 13 14.938 1.682 0.816 0.846 0.917 0.833 N 1.144 12 residues pruned to eliminate duplicates Z: 11 7.342 1.716 0.446 0.888 1.000 0.600 CB 0.674 10 residues pruned to eliminate duplicates Z: 12 8.855 1.575 0.791 0.749 0.818 0.636 CB 0.927 12 residues pruned to eliminate duplicates Z: 6 4.659 1.747 0.472 0.334 1.000 1.000 CA 0.972 6 residues pruned to eliminate duplicates Z: 8 8.661 1.547 0.434 0.752 1.000 0.714 CA 1.179 7 residues pruned to eliminate duplicates Z: 15 15.999 1.777 0.681 0.836 1.000 0.500 CA 1.071 15 residues pruned to eliminate duplicates Z: 11 12.386 1.774 0.739 0.777 0.900 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 10 8.000 1.635 0.530 0.664 0.778 0.222 CA 1.178 8 residues pruned to eliminate duplicates Z: 11 14.339 1.854 0.681 0.837 0.900 0.700 CB 1.209 11 residues pruned to eliminate duplicates Z: 8 7.547 1.726 0.687 0.595 0.714 0.714 CA 1.252 8 residues pruned to eliminate duplicates Z: 7 6.426 1.869 0.290 0.701 0.833 0.833 CB 1.087 7 residues pruned to eliminate duplicates Z: 7 5.207 1.629 0.429 0.494 0.833 0.667 N 1.102 Z: 8 9.949 1.707 0.627 0.626 1.000 0.857 N 1.203 7 residues pruned to eliminate duplicates Z: 13 20.831 1.760 0.889 0.928 1.000 0.667 N 1.267 13 residues pruned to eliminate duplicates Z: 13 6.325 1.532 0.322 0.509 0.833 0.500 CB 1.072 10 residues pruned to eliminate duplicates Z: 13 12.625 1.744 0.221 0.860 1.000 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 15 17.739 1.738 0.724 0.894 0.929 0.714 CB 1.222 15 residues pruned to eliminate duplicates Z: 6 4.317 1.364 0.787 0.328 0.800 0.400 N 1.196 Z: 12 14.596 1.728 1.078 0.864 0.909 0.455 CA 0.989 12 residues pruned to eliminate duplicates Z: 12 10.826 1.670 0.589 0.878 1.000 0.909 CA 0.893 9 residues pruned to eliminate duplicates Z: 11 11.427 1.865 0.536 0.857 0.800 0.400 CB 1.162 11 residues pruned to eliminate duplicates Z: 10 12.390 1.737 0.691 0.911 1.000 0.889 CA 0.997 10 residues pruned to eliminate duplicates Z: 10 7.549 1.884 0.469 0.248 0.889 0.556 CB 1.367 10 residues pruned to eliminate duplicates Z: 7 8.747 1.810 0.992 0.862 1.000 0.500 CB 0.727 7 residues pruned to eliminate duplicates Z: 12 9.569 1.483 0.682 0.779 0.909 0.636 CA 0.995 Z: 16 11.386 1.651 0.617 0.898 1.000 0.733 CA 0.787 16 residues pruned to eliminate duplicates Z: 12 13.133 1.767 0.382 0.898 1.000 0.909 CB 1.160 12 residues pruned to eliminate duplicates Z: 7 6.437 1.643 0.220 0.739 0.833 0.500 O 1.270 Z: 10 13.478 1.682 0.385 0.920 1.000 1.000 CA 1.358 10 residues pruned to eliminate duplicates Z: 12 12.003 1.829 0.225 0.905 1.000 0.727 CB 1.150 12 residues pruned to eliminate duplicates Z: 14 11.883 1.818 0.251 0.892 1.000 0.923 CA 1.041 14 residues pruned to eliminate duplicates Z: 9 3.109 1.616 0.048 0.533 0.875 0.750 CB 0.718 9 residues pruned to eliminate duplicates Z: 15 14.042 1.742 0.713 0.847 1.000 0.786 CA 0.934 15 residues pruned to eliminate duplicates Z: 17 10.907 1.778 0.384 0.449 0.938 0.750 CB 1.245 17 residues pruned to eliminate duplicates Z: 14 6.201 1.424 0.310 0.824 0.923 0.615 CB 0.755 14 residues pruned to eliminate duplicates Z: 6 2.109 1.504 0.155 0.299 0.600 0.200 C 1.133 Z: 6 7.699 1.549 0.621 0.841 1.000 1.000 CA 1.023 Z: 8 9.128 1.534 0.921 0.852 1.000 0.571 CA 0.866 8 residues pruned to eliminate duplicates Z: 13 7.317 1.684 0.463 0.475 0.833 0.417 N 1.055 12 residues pruned to eliminate duplicates Z: 15 9.396 1.481 0.500 0.827 1.000 0.857 CA 0.852 Z: 9 5.186 1.536 -0.072 0.750 1.000 0.750 CA 1.029 9 residues pruned to eliminate duplicates Z: 9 9.005 1.709 0.450 0.629 1.000 0.875 CA 1.138 9 residues pruned to eliminate duplicates Z: 11 8.660 1.740 0.670 0.884 1.000 0.900 CB 0.681 11 residues pruned to eliminate duplicates Z: 20 8.790 1.691 0.395 0.461 0.947 0.368 CA 0.939 20 residues pruned to eliminate duplicates Z: 25 12.251 1.761 0.367 0.540 0.833 0.583 CA 1.199 25 residues pruned to eliminate duplicates Z: 19 13.329 1.711 0.611 0.534 0.833 0.500 CA 1.322 15 residues pruned to eliminate duplicates Z: 8 3.257 1.454 0.139 0.283 0.857 0.429 CB 1.108 Z: 10 13.255 1.809 0.456 0.923 1.000 1.000 CA 1.178 9 residues pruned to eliminate duplicates Z: 14 9.759 1.580 0.697 0.729 0.769 0.462 CB 1.068 14 residues pruned to eliminate duplicates Z: 9 2.863 1.513 0.452 0.399 0.625 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 10 6.073 1.560 0.250 0.852 1.000 0.778 CB 0.768 10 residues pruned to eliminate duplicates Z: 9 7.379 1.425 0.822 0.760 0.875 0.750 CA 0.911 8 residues pruned to eliminate duplicates Z: 11 6.907 1.516 0.513 0.586 0.800 0.400 CB 1.097 10 residues pruned to eliminate duplicates Z: 12 14.520 1.689 0.641 0.886 1.000 0.909 CA 1.140 12 residues pruned to eliminate duplicates Z: 15 18.352 1.875 0.572 0.855 0.929 0.786 CA 1.322 15 residues pruned to eliminate duplicates Z: 8 6.115 1.455 0.475 0.536 1.000 0.714 CB 1.039 8 residues pruned to eliminate duplicates Z: 15 8.713 1.510 0.795 0.862 0.929 0.786 CA 0.680 15 residues pruned to eliminate duplicates Z: 6 2.386 1.500 0.350 0.453 0.600 0.400 N 0.921 Z: 7 3.287 1.357 0.631 0.235 0.833 0.333 CB 0.989 7 residues pruned to eliminate duplicates Z: 11 6.784 1.509 0.390 0.469 0.900 0.700 CA 1.172 11 residues pruned to eliminate duplicates Z: 11 12.460 1.724 0.530 0.894 1.000 0.800 CA 1.072 11 residues pruned to eliminate duplicates Z: 14 11.872 1.496 0.589 0.827 1.000 0.692 CB 1.044 14 residues pruned to eliminate duplicates Z: 8 9.142 1.569 0.799 0.632 0.857 0.429 CA 1.262 7 residues pruned to eliminate duplicates Z: 7 6.647 1.402 0.434 0.814 1.000 0.500 CA 1.027 7 residues pruned to eliminate duplicates Z: 6 3.795 1.736 -0.047 0.481 0.800 0.600 CB 1.307 Z: 13 15.054 1.802 0.580 0.790 0.917 0.583 CB 1.291 13 residues pruned to eliminate duplicates Z: 10 13.476 1.690 0.516 0.904 1.000 1.000 CA 1.249 10 residues pruned to eliminate duplicates Z: 11 8.324 1.761 0.425 0.820 0.900 0.600 CA 0.883 11 residues pruned to eliminate duplicates Z: 14 9.383 1.554 0.406 0.835 1.000 0.692 CA 0.892 14 residues pruned to eliminate duplicates Z: 8 4.089 1.653 0.682 0.212 0.857 0.429 CA 0.911 8 residues pruned to eliminate duplicates Z: 15 15.148 1.792 0.337 0.880 1.000 0.929 CB 1.225 15 residues pruned to eliminate duplicates Z: 8 5.045 1.387 0.591 0.671 0.714 0.286 N 1.033 8 residues pruned to eliminate duplicates Z: 11 8.597 1.748 0.413 0.878 1.000 0.800 CB 0.798 11 residues pruned to eliminate duplicates Z: 7 4.500 1.269 0.736 0.486 0.833 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 15 15.828 1.682 0.688 0.869 0.857 0.571 CB 1.271 15 residues pruned to eliminate duplicates Z: 8 7.765 1.353 0.557 0.859 1.000 1.000 N 1.025 7 residues pruned to eliminate duplicates Z: 19 11.024 1.818 0.625 0.358 0.833 0.444 CB 1.230 19 residues pruned to eliminate duplicates Z: 14 10.167 1.658 0.185 0.941 1.000 1.000 CB 0.995 14 residues pruned to eliminate duplicates Z: 8 6.458 1.572 0.378 0.594 0.857 0.714 N 1.201 9 residues pruned to eliminate duplicates Z: 6 3.631 1.668 0.582 0.258 0.800 0.600 CB 1.015 Z: 11 7.727 1.702 0.776 0.395 0.800 0.400 N 1.129 11 residues pruned to eliminate duplicates Z: 12 11.018 1.612 0.665 0.601 0.909 0.727 CB 1.237 13 residues pruned to eliminate duplicates Z: 10 8.516 1.387 0.882 0.749 0.889 0.444 CB 0.980 10 residues pruned to eliminate duplicates 6 1.291 1.504 -0.260 0.110 0.800 0.200 CB 1.063 ? Z: 10 7.973 1.495 0.722 0.716 0.889 0.667 CA 0.955 10 residues pruned to eliminate duplicates Z: 9 9.223 1.729 0.379 0.645 0.875 0.750 CA 1.365 9 residues pruned to eliminate duplicates Z: 12 18.748 1.775 0.978 0.864 1.000 0.727 CA 1.181 12 residues pruned to eliminate duplicates Z: 14 14.986 1.814 0.751 0.885 0.923 0.769 CA 1.023 14 residues pruned to eliminate duplicates Z: 11 13.870 1.762 0.778 0.852 0.900 0.800 CA 1.150 11 residues pruned to eliminate duplicates Z: 13 17.998 1.822 1.005 0.919 1.000 0.833 CA 1.003 13 residues pruned to eliminate duplicates Z: 11 19.618 1.652 0.950 0.902 1.000 0.800 CB 1.373 11 residues pruned to eliminate duplicates Z: 11 8.461 1.497 0.443 0.856 1.000 0.800 CA 0.913 11 residues pruned to eliminate duplicates Z: 15 10.124 1.627 0.383 0.646 0.857 0.643 CA 1.224 15 residues pruned to eliminate duplicates Z: 8 8.255 1.453 0.606 0.860 1.000 1.000 CA 0.983 7 residues pruned to eliminate duplicates Z: 6 2.241 1.380 0.649 0.293 0.600 0.400 C 0.925 Z: 6 4.434 1.333 0.364 0.813 1.000 0.800 CB 0.830 Z: 8 5.270 1.527 0.457 0.466 0.714 0.714 O 1.298 Z: 14 6.034 1.610 0.356 0.354 0.769 0.538 CB 1.167 14 residues pruned to eliminate duplicates 7 1.648 1.098 0.206 0.248 0.833 0.500 CB 0.815 ? Z: 25 22.180 1.810 0.669 0.676 0.958 0.708 CB 1.330 28 residues pruned to eliminate duplicates Z: 19 21.324 1.727 0.934 0.681 0.944 0.500 CA 1.349 16 residues pruned to eliminate duplicates Z: 8 10.632 1.765 0.522 0.819 1.000 0.714 CA 1.133 8 residues pruned to eliminate duplicates Z: 16 12.584 1.656 0.478 0.818 0.933 0.800 CA 1.079 16 residues pruned to eliminate duplicates Z: 10 3.077 1.335 0.513 0.424 0.667 0.556 CB 0.825 Using tripeptides from previous cycle as seeds Z: 6 4.650 1.555 0.708 0.294 0.800 0.600 CA 1.233 6 1.891 1.365 0.686 0.428 1.000 0.800 CA 0.396 ? Z: 6 2.505 1.364 0.462 0.390 0.800 0.400 CB 0.789 Z: 10 6.954 1.575 0.457 0.619 0.889 0.667 CA 1.015 6 residues pruned to eliminate duplicates Z: 9 7.545 1.745 0.547 0.535 0.875 0.625 CA 1.092 9 residues pruned to eliminate duplicates Z: 6 4.076 1.670 0.450 0.647 0.800 0.400 CB 0.820 6 residues pruned to eliminate duplicates Z: 13 8.205 1.626 0.603 0.387 0.917 0.583 CA 1.118 13 residues pruned to eliminate duplicates Z: 19 8.330 1.688 0.386 0.331 0.889 0.500 CA 1.136 14 residues pruned to eliminate duplicates Z: 7 6.946 1.795 0.361 0.469 1.000 0.500 CA 1.198 7 residues pruned to eliminate duplicates Z: 15 8.331 1.724 0.360 0.319 0.929 0.357 CA 1.248 15 residues pruned to eliminate duplicates Z: 14 9.229 1.678 0.581 0.353 0.923 0.462 CB 1.225 13 residues pruned to eliminate duplicates Z: 6 2.780 1.199 0.144 0.441 1.000 0.600 CA 0.963 6 residues pruned to eliminate duplicates Z: 23 9.075 1.665 0.401 0.332 0.864 0.455 CB 1.153 23 residues pruned to eliminate duplicates Z: 48 18.245 1.755 0.431 0.373 0.915 0.489 CA 1.327 48 residues pruned to eliminate duplicates Z: 13 10.223 1.699 0.524 0.397 1.000 0.417 CB 1.271 13 residues pruned to eliminate duplicates Z: 23 10.198 1.599 0.485 0.326 0.864 0.500 CB 1.284 23 residues pruned to eliminate duplicates Z: 11 5.187 1.613 0.267 0.608 0.900 0.700 CA 0.805 11 residues pruned to eliminate duplicates Z: 11 8.820 1.621 0.776 0.737 1.000 0.700 CA 0.783 11 residues pruned to eliminate duplicates Z: 16 18.592 1.844 0.677 0.857 1.000 0.733 CA 1.144 16 residues pruned to eliminate duplicates Z: 16 20.085 1.864 0.768 0.863 1.000 0.800 CA 1.154 16 residues pruned to eliminate duplicates Z: 18 16.985 1.780 0.929 0.770 0.882 0.765 CA 1.070 18 residues pruned to eliminate duplicates Z: 17 16.105 1.767 0.802 0.804 0.938 0.625 CA 1.034 17 residues pruned to eliminate duplicates Z: 16 22.114 1.837 0.961 0.846 1.000 0.600 CA 1.177 18 residues pruned to eliminate duplicates Z: 16 16.326 1.821 0.727 0.909 1.000 0.867 CA 0.951 16 residues pruned to eliminate duplicates Z: 15 22.933 1.881 0.980 0.855 1.000 0.786 CA 1.214 15 residues pruned to eliminate duplicates Z: 15 18.245 1.800 1.043 0.894 1.000 0.571 CA 0.951 15 residues pruned to eliminate duplicates Z: 12 17.705 1.866 1.040 0.822 0.909 0.636 CA 1.167 12 residues pruned to eliminate duplicates Z: 12 22.036 1.917 1.010 0.842 1.000 0.909 CA 1.285 12 residues pruned to eliminate duplicates Z: 15 22.590 1.811 1.061 0.949 1.000 1.000 CA 1.117 15 residues pruned to eliminate duplicates Z: 15 19.395 1.829 1.143 0.931 1.000 0.786 CA 0.925 15 residues pruned to eliminate duplicates Z: 13 15.923 1.780 0.836 0.743 0.917 0.667 CA 1.234 13 residues pruned to eliminate duplicates Z: 24 17.037 1.775 0.544 0.667 0.913 0.522 CB 1.217 25 residues pruned to eliminate duplicates Z: 9 19.455 1.849 0.825 0.898 1.000 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 12 14.120 1.731 0.836 0.673 0.909 0.364 CB 1.257 12 residues pruned to eliminate duplicates Z: 15 11.296 1.822 0.622 0.506 0.857 0.429 CB 1.184 15 residues pruned to eliminate duplicates Z: 36 21.774 1.802 0.548 0.587 0.943 0.686 CB 1.287 35 residues pruned to eliminate duplicates Z: 10 11.415 1.788 0.593 0.765 0.889 0.444 CB 1.188 15 residues pruned to eliminate duplicates Z: 10 11.258 1.925 0.644 0.714 0.778 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 19 21.729 1.884 0.770 0.751 0.889 0.556 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 24.244 1.908 0.710 0.727 1.000 0.474 CB 1.389 19 residues pruned to eliminate duplicates Z: 11 13.385 1.847 0.654 0.830 0.900 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 22 20.355 1.870 0.756 0.611 0.857 0.429 CB 1.420 22 residues pruned to eliminate duplicates Z: 27 15.083 1.705 0.659 0.554 0.808 0.500 CB 1.229 27 residues pruned to eliminate duplicates Z: 24 18.903 1.831 0.597 0.565 0.913 0.522 CA 1.386 24 residues pruned to eliminate duplicates Z: 25 16.737 1.828 0.637 0.546 0.792 0.500 CB 1.378 25 residues pruned to eliminate duplicates Z: 23 18.948 1.856 0.684 0.631 0.864 0.273 CB 1.323 23 residues pruned to eliminate duplicates Z: 22 20.423 1.876 0.743 0.617 0.905 0.667 CA 1.348 22 residues pruned to eliminate duplicates Z: 33 17.723 1.673 0.575 0.689 0.969 0.625 CB 1.032 33 residues pruned to eliminate duplicates Z: 26 19.983 1.894 0.653 0.698 0.880 0.520 CB 1.211 26 residues pruned to eliminate duplicates Z: 24 14.187 1.816 0.478 0.658 0.826 0.609 CB 1.152 24 residues pruned to eliminate duplicates Z: 36 18.332 1.757 0.610 0.672 0.857 0.629 CB 1.090 36 residues pruned to eliminate duplicates Z: 27 19.538 1.763 0.709 0.620 0.923 0.423 CB 1.230 27 residues pruned to eliminate duplicates Z: 11 9.512 1.812 0.161 0.874 0.900 0.900 CB 1.157 11 residues pruned to eliminate duplicates Z: 12 12.638 1.764 0.532 0.900 0.909 0.636 CB 1.108 12 residues pruned to eliminate duplicates Z: 15 11.014 1.797 0.311 0.886 0.929 0.571 CB 0.971 15 residues pruned to eliminate duplicates Z: 19 14.371 1.749 0.574 0.911 0.944 0.833 CB 0.923 19 residues pruned to eliminate duplicates Z: 12 9.325 1.795 0.441 0.813 1.000 0.545 CB 0.828 12 residues pruned to eliminate duplicates Z: 15 14.843 1.777 0.605 0.913 1.000 0.786 CB 0.984 15 residues pruned to eliminate duplicates Z: 17 13.070 1.785 0.489 0.792 0.938 0.750 CB 1.015 17 residues pruned to eliminate duplicates Z: 11 13.540 1.868 0.409 0.894 1.000 0.700 CB 1.168 11 residues pruned to eliminate duplicates Z: 11 10.911 1.809 0.452 0.877 0.900 0.800 CB 1.060 11 residues pruned to eliminate duplicates Z: 13 14.289 1.773 0.612 0.906 1.000 0.667 CB 1.027 13 residues pruned to eliminate duplicates Z: 16 10.356 1.781 0.316 0.860 0.933 0.467 CB 0.899 16 residues pruned to eliminate duplicates Z: 15 13.043 1.767 0.486 0.903 1.000 0.786 CB 0.947 15 residues pruned to eliminate duplicates Z: 15 15.246 1.747 0.778 0.865 1.000 0.643 CB 0.961 15 residues pruned to eliminate duplicates Z: 8 8.594 1.785 0.601 0.645 1.000 0.714 CB 0.992 9 residues pruned to eliminate duplicates Z: 7 6.185 1.418 0.636 0.523 1.000 1.000 CA 1.065 7 residues pruned to eliminate duplicates Z: 13 6.995 1.629 0.478 0.412 0.917 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 16 19.272 1.924 0.673 0.662 0.933 0.733 CB 1.426 18 residues pruned to eliminate duplicates Z: 10 15.534 1.947 0.708 0.705 0.889 0.556 CA 1.453 10 residues pruned to eliminate duplicates Z: 24 17.452 1.785 0.652 0.617 0.826 0.565 CB 1.337 24 residues pruned to eliminate duplicates Z: 24 13.923 1.767 0.694 0.467 0.826 0.478 CA 1.214 24 residues pruned to eliminate duplicates Z: 11 15.318 1.833 0.705 0.766 0.900 0.700 CA 1.360 11 residues pruned to eliminate duplicates Z: 13 15.174 1.868 0.617 0.599 1.000 0.583 CB 1.319 13 residues pruned to eliminate duplicates Z: 35 17.336 1.764 0.520 0.510 0.882 0.618 CB 1.244 35 residues pruned to eliminate duplicates Z: 15 18.602 1.969 0.621 0.694 0.929 0.714 CA 1.404 15 residues pruned to eliminate duplicates Z: 16 12.233 1.761 0.681 0.550 0.800 0.533 N 1.270 16 residues pruned to eliminate duplicates Z: 28 14.600 1.714 0.478 0.506 0.889 0.593 CA 1.240 28 residues pruned to eliminate duplicates Z: 20 15.401 1.865 0.419 0.589 0.895 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 16 17.781 1.799 0.699 0.687 1.000 0.533 CA 1.266 16 residues pruned to eliminate duplicates Z: 17 16.030 1.777 0.508 0.642 1.000 0.625 CA 1.309 17 residues pruned to eliminate duplicates Z: 16 16.999 1.844 0.822 0.713 0.800 0.533 N 1.346 16 residues pruned to eliminate duplicates Z: 19 14.529 1.791 0.668 0.563 1.000 0.500 CB 1.078 19 residues pruned to eliminate duplicates Z: 33 19.490 1.830 0.555 0.613 0.906 0.562 CA 1.200 33 residues pruned to eliminate duplicates Z: 28 17.080 1.764 0.639 0.608 0.889 0.630 CA 1.154 28 residues pruned to eliminate duplicates Z: 29 14.388 1.775 0.536 0.497 0.929 0.500 CB 1.078 29 residues pruned to eliminate duplicates Z: 17 10.273 1.690 0.530 0.587 0.938 0.500 CA 0.975 17 residues pruned to eliminate duplicates Z: 14 10.634 1.773 0.494 0.548 0.846 0.462 CB 1.256 14 residues pruned to eliminate duplicates Z: 29 12.366 1.634 0.579 0.453 0.857 0.464 CB 1.109 29 residues pruned to eliminate duplicates Z: 26 14.917 1.805 0.478 0.514 0.920 0.560 CB 1.200 26 residues pruned to eliminate duplicates Z: 12 7.926 1.736 0.529 0.536 0.818 0.636 CA 1.062 12 residues pruned to eliminate duplicates Z: 17 10.863 1.700 0.358 0.570 0.938 0.438 CA 1.172 17 residues pruned to eliminate duplicates Z: 39 15.523 1.778 0.413 0.431 0.842 0.579 CB 1.279 39 residues pruned to eliminate duplicates Z: 20 11.693 1.765 0.337 0.490 0.947 0.526 CB 1.213 20 residues pruned to eliminate duplicates Z: 22 10.887 1.726 0.483 0.524 0.857 0.524 CB 1.058 22 residues pruned to eliminate duplicates Z: 32 15.371 1.826 0.467 0.434 0.839 0.484 CB 1.315 32 residues pruned to eliminate duplicates Z: 8 6.753 1.730 0.472 0.616 1.000 0.429 CB 0.898 8 residues pruned to eliminate duplicates Z: 6 4.163 1.662 0.402 0.438 1.000 0.400 CB 0.852 6 residues pruned to eliminate duplicates Z: 8 10.302 1.991 0.595 0.447 1.000 0.714 CB 1.295 8 residues pruned to eliminate duplicates Z: 11 11.163 1.912 0.532 0.363 1.000 0.600 CB 1.397 11 residues pruned to eliminate duplicates Z: 18 7.595 1.801 0.645 0.223 0.765 0.412 CB 1.125 18 residues pruned to eliminate duplicates Z: 29 9.873 1.738 0.559 0.316 0.750 0.393 CB 1.125 29 residues pruned to eliminate duplicates Z: 12 10.124 1.822 0.759 0.404 1.000 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 29 10.877 1.771 0.534 0.288 0.821 0.571 CB 1.169 29 residues pruned to eliminate duplicates Z: 24 10.471 1.851 0.332 0.308 0.826 0.609 CB 1.326 24 residues pruned to eliminate duplicates Z: 24 13.310 1.890 0.443 0.322 0.913 0.565 CA 1.356 24 residues pruned to eliminate duplicates Z: 21 12.923 1.915 0.459 0.342 0.900 0.600 CB 1.365 21 residues pruned to eliminate duplicates Z: 23 8.970 1.808 0.352 0.323 0.818 0.545 CB 1.162 23 residues pruned to eliminate duplicates Z: 23 12.443 1.872 0.412 0.334 0.909 0.591 CB 1.324 23 residues pruned to eliminate duplicates Z: 28 11.888 1.854 0.401 0.346 0.852 0.593 CB 1.223 28 residues pruned to eliminate duplicates Z: 23 14.038 1.876 0.582 0.321 0.909 0.545 CB 1.351 23 residues pruned to eliminate duplicates Z: 20 9.998 1.893 0.334 0.326 0.895 0.526 CB 1.229 20 residues pruned to eliminate duplicates Z: 25 14.056 1.816 0.499 0.355 0.917 0.583 CB 1.345 25 residues pruned to eliminate duplicates Z: 22 14.610 1.888 0.429 0.367 0.952 0.714 CB 1.431 22 residues pruned to eliminate duplicates Z: 23 14.449 1.853 0.631 0.296 0.909 0.636 CB 1.408 23 residues pruned to eliminate duplicates Z: 10 6.095 1.775 0.356 0.386 0.778 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 42 21.309 1.819 0.568 0.451 0.951 0.610 CB 1.290 42 residues pruned to eliminate duplicates Z: 29 15.169 1.857 0.646 0.399 0.821 0.464 CB 1.270 29 residues pruned to eliminate duplicates Z: 34 21.299 1.875 0.594 0.558 0.939 0.667 CA 1.248 34 residues pruned to eliminate duplicates Z: 28 16.202 1.767 0.523 0.610 0.926 0.704 CA 1.127 28 residues pruned to eliminate duplicates Z: 22 10.500 1.851 0.564 0.411 0.857 0.667 CA 1.013 22 residues pruned to eliminate duplicates Z: 39 19.788 1.838 0.654 0.507 0.895 0.553 CB 1.172 39 residues pruned to eliminate duplicates Z: 15 17.008 1.908 0.852 0.612 0.929 0.714 CA 1.245 15 residues pruned to eliminate duplicates Z: 23 21.099 1.863 0.733 0.564 0.955 0.636 CB 1.372 23 residues pruned to eliminate duplicates Z: 21 17.589 1.866 0.705 0.537 0.950 0.600 CB 1.255 21 residues pruned to eliminate duplicates Z: 22 19.291 1.871 0.695 0.532 0.952 0.667 CA 1.350 22 residues pruned to eliminate duplicates Z: 28 13.645 1.708 0.632 0.462 0.852 0.519 CB 1.150 28 residues pruned to eliminate duplicates Z: 47 16.306 1.686 0.638 0.386 0.848 0.500 CB 1.159 47 residues pruned to eliminate duplicates Z: 21 18.874 1.812 0.661 0.530 0.950 0.500 CA 1.434 21 residues pruned to eliminate duplicates Z: 40 19.940 1.841 0.561 0.484 0.923 0.513 CB 1.223 40 residues pruned to eliminate duplicates Z: 45 17.450 1.778 0.484 0.394 0.886 0.477 CB 1.258 45 residues pruned to eliminate duplicates Z: 24 15.244 1.778 0.537 0.516 0.913 0.565 CA 1.254 24 residues pruned to eliminate duplicates Z: 23 17.151 1.846 0.510 0.546 1.000 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 20 19.937 1.874 0.886 0.538 0.947 0.526 CB 1.317 20 residues pruned to eliminate duplicates Z: 12 7.744 1.710 0.241 0.446 0.909 0.273 CA 1.278 12 residues pruned to eliminate duplicates Z: 12 9.396 1.811 0.400 0.388 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 20 15.854 1.839 0.475 0.603 0.947 0.632 CB 1.283 20 residues pruned to eliminate duplicates Z: 23 18.587 1.801 0.759 0.535 0.955 0.500 CA 1.266 23 residues pruned to eliminate duplicates Z: 16 16.833 1.825 0.649 0.513 1.000 0.600 CB 1.426 16 residues pruned to eliminate duplicates Z: 18 11.159 1.769 0.504 0.461 0.824 0.353 CB 1.286 22 residues pruned to eliminate duplicates Z: 10 5.823 1.671 0.290 0.558 0.778 0.444 CB 1.095 10 residues pruned to eliminate duplicates Z: 10 5.205 1.687 0.360 0.482 0.889 0.667 CA 0.866 10 residues pruned to eliminate duplicates Z: 20 9.398 1.690 0.354 0.578 0.842 0.579 CA 1.038 23 residues pruned to eliminate duplicates Z: 8 7.535 1.607 0.581 0.640 0.857 0.714 CA 1.148 8 residues pruned to eliminate duplicates Z: 15 6.592 1.590 0.601 0.286 0.857 0.357 CA 1.027 15 residues pruned to eliminate duplicates Z: 13 8.723 1.715 0.591 0.404 0.833 0.333 CA 1.225 13 residues pruned to eliminate duplicates Z: 11 7.329 1.719 0.401 0.551 0.900 0.700 CB 1.018 11 residues pruned to eliminate duplicates Z: 10 7.533 1.836 0.272 0.374 0.889 0.333 CA 1.383 10 residues pruned to eliminate duplicates Z: 11 6.600 1.564 0.322 0.514 1.000 0.600 CA 0.995 11 residues pruned to eliminate duplicates Z: 19 9.719 1.708 0.440 0.564 0.889 0.611 CA 0.985 19 residues pruned to eliminate duplicates Z: 22 10.227 1.624 0.418 0.516 0.905 0.381 CB 1.053 22 residues pruned to eliminate duplicates Z: 19 13.088 1.705 0.604 0.601 0.944 0.611 CA 1.085 19 residues pruned to eliminate duplicates Z: 12 11.270 1.743 0.537 0.813 1.000 0.545 CA 0.966 12 residues pruned to eliminate duplicates Z: 11 9.737 1.691 0.584 0.724 0.900 0.700 CA 1.044 11 residues pruned to eliminate duplicates Z: 19 14.304 1.727 0.700 0.662 0.944 0.611 CB 1.046 19 residues pruned to eliminate duplicates Z: 13 11.948 1.687 0.767 0.863 0.917 0.500 CB 0.926 12 residues pruned to eliminate duplicates Z: 6 6.588 1.479 0.844 0.648 1.000 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 6 8.333 1.860 0.333 0.566 1.000 0.200 N 1.410 5 residues pruned to eliminate duplicates Z: 7 9.660 1.713 0.942 0.813 0.833 0.333 N 1.083 14 residues pruned to eliminate duplicates Z: 7 12.136 1.770 1.082 0.805 0.833 0.333 N 1.236 7 residues pruned to eliminate duplicates Z: 6 7.231 1.666 0.953 0.563 0.800 0.200 N 1.169 6 residues pruned to eliminate duplicates Z: 10 9.204 1.742 0.682 0.501 0.889 0.556 N 1.177 6 residues pruned to eliminate duplicates Z: 9 10.782 1.678 0.914 0.672 0.875 0.375 N 1.157 9 residues pruned to eliminate duplicates Z: 8 4.522 1.604 0.126 0.397 1.000 0.857 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 3.101 1.431 -0.038 0.358 1.000 0.200 CB 1.173 6 residues pruned to eliminate duplicates Z: 7 2.485 1.313 0.251 0.298 1.000 0.167 CB 0.773 7 residues pruned to eliminate duplicates Z: 8 4.760 1.633 0.226 0.370 1.000 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 23 16.626 1.804 0.492 0.644 0.909 0.773 CA 1.267 23 residues pruned to eliminate duplicates Z: 14 11.048 1.822 0.137 0.750 0.923 0.692 CB 1.283 14 residues pruned to eliminate duplicates Z: 42 20.139 1.807 0.515 0.504 0.902 0.610 CB 1.267 42 residues pruned to eliminate duplicates Z: 15 14.054 1.837 0.459 0.691 0.929 0.786 CB 1.268 15 residues pruned to eliminate duplicates Z: 14 13.092 1.821 0.379 0.749 1.000 0.769 CB 1.157 14 residues pruned to eliminate duplicates Z: 11 8.224 1.730 0.741 0.578 0.900 0.500 CB 0.890 11 residues pruned to eliminate duplicates Z: 21 22.140 1.919 0.748 0.664 0.950 0.550 CA 1.335 21 residues pruned to eliminate duplicates Z: 24 22.288 1.872 0.713 0.653 0.957 0.696 CB 1.314 24 residues pruned to eliminate duplicates Z: 18 17.613 1.863 0.554 0.649 1.000 0.647 CA 1.284 18 residues pruned to eliminate duplicates Z: 23 23.591 1.915 0.664 0.700 0.955 0.545 CB 1.378 23 residues pruned to eliminate duplicates Z: 23 21.265 1.936 0.617 0.702 0.909 0.864 CB 1.325 23 residues pruned to eliminate duplicates Z: 24 24.931 1.879 0.806 0.639 0.957 0.565 CB 1.406 24 residues pruned to eliminate duplicates Z: 21 26.272 1.957 0.715 0.731 1.000 0.700 CA 1.423 21 residues pruned to eliminate duplicates Z: 19 21.481 1.923 0.736 0.670 0.944 0.611 CA 1.373 19 residues pruned to eliminate duplicates Z: 22 25.011 1.941 0.643 0.716 1.000 0.619 CA 1.408 22 residues pruned to eliminate duplicates Z: 24 24.662 1.878 0.890 0.632 1.000 0.522 CA 1.281 24 residues pruned to eliminate duplicates Z: 23 24.357 1.893 0.792 0.684 0.955 0.636 CB 1.355 23 residues pruned to eliminate duplicates Z: 6 3.963 1.728 0.296 0.387 0.800 0.400 CB 1.115 6 residues pruned to eliminate duplicates Z: 17 9.725 1.774 0.552 0.392 0.938 0.625 CA 1.056 17 residues pruned to eliminate duplicates Z: 11 8.226 1.736 0.578 0.323 1.000 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 17 9.180 1.738 0.387 0.403 0.875 0.625 CB 1.205 17 residues pruned to eliminate duplicates Z: 17 10.818 1.738 0.440 0.394 0.938 0.562 CB 1.290 25 residues pruned to eliminate duplicates Z: 55 30.008 1.827 0.602 0.600 0.963 0.704 CA 1.317 55 residues pruned to eliminate duplicates Z: 34 18.697 1.856 0.434 0.569 0.939 0.667 CA 1.217 34 residues pruned to eliminate duplicates Z: 19 9.605 1.729 0.409 0.417 0.833 0.556 CA 1.217 19 residues pruned to eliminate duplicates Z: 15 9.896 1.835 0.418 0.419 0.857 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 34 24.370 1.897 0.688 0.580 0.939 0.606 CA 1.306 35 residues pruned to eliminate duplicates Z: 16 17.899 1.801 0.547 0.820 1.000 0.733 CA 1.257 16 residues pruned to eliminate duplicates Z: 47 28.133 1.888 0.650 0.599 0.913 0.543 CA 1.327 47 residues pruned to eliminate duplicates Z: 26 17.817 1.733 0.576 0.573 0.920 0.440 CB 1.322 26 residues pruned to eliminate duplicates Z: 32 21.379 1.866 0.605 0.560 0.903 0.548 CB 1.339 33 residues pruned to eliminate duplicates Z: 38 20.873 1.844 0.559 0.523 0.892 0.514 CA 1.308 37 residues pruned to eliminate duplicates Z: 15 16.540 1.832 0.566 0.812 0.857 0.429 CB 1.370 15 residues pruned to eliminate duplicates Z: 19 10.154 1.789 0.560 0.447 0.778 0.389 CB 1.164 19 residues pruned to eliminate duplicates Z: 24 12.204 1.833 0.389 0.555 0.826 0.435 CB 1.148 24 residues pruned to eliminate duplicates Z: 39 20.683 1.812 0.539 0.530 0.921 0.553 CB 1.268 39 residues pruned to eliminate duplicates Z: 22 14.545 1.810 0.719 0.568 0.762 0.524 CB 1.253 22 residues pruned to eliminate duplicates Z: 23 13.019 1.846 0.756 0.565 0.773 0.500 CB 1.041 23 residues pruned to eliminate duplicates Z: 41 16.341 1.762 0.514 0.517 0.825 0.475 CB 1.155 41 residues pruned to eliminate duplicates Z: 16 19.639 1.833 0.954 0.848 0.933 0.600 CB 1.125 16 residues pruned to eliminate duplicates Z: 32 22.019 1.899 0.646 0.590 0.935 0.484 CB 1.241 32 residues pruned to eliminate duplicates Z: 18 17.336 1.906 0.637 0.639 0.882 0.529 CB 1.341 18 residues pruned to eliminate duplicates Z: 10 8.821 1.835 0.558 0.527 0.778 0.556 CA 1.288 10 residues pruned to eliminate duplicates Z: 29 18.630 1.920 0.562 0.616 0.857 0.679 CB 1.228 29 residues pruned to eliminate duplicates Z: 11 12.798 2.003 0.638 0.518 0.900 0.700 CA 1.346 11 residues pruned to eliminate duplicates Z: 27 11.902 1.711 0.566 0.426 0.846 0.346 CB 1.112 19 residues pruned to eliminate duplicates Z: 10 7.334 1.707 0.564 0.451 0.778 0.333 CB 1.237 10 residues pruned to eliminate duplicates Z: 13 10.764 1.666 0.575 0.520 1.000 0.500 CA 1.161 19 residues pruned to eliminate duplicates Z: 7 10.023 1.779 0.472 0.612 1.000 0.500 CA 1.405 7 residues pruned to eliminate duplicates Z: 18 14.043 1.748 0.570 0.546 0.941 0.588 CA 1.261 18 residues pruned to eliminate duplicates Z: 13 10.385 1.618 0.643 0.465 1.000 0.417 CA 1.169 13 residues pruned to eliminate duplicates Z: 12 11.265 1.734 0.691 0.403 1.000 0.545 CA 1.283 12 residues pruned to eliminate duplicates Z: 16 5.627 1.565 0.386 0.280 0.733 0.333 CB 1.172 16 residues pruned to eliminate duplicates Z: 20 19.712 1.801 0.671 0.608 1.000 0.684 CA 1.356 20 residues pruned to eliminate duplicates Z: 20 18.891 1.843 0.687 0.581 0.947 0.579 CA 1.361 20 residues pruned to eliminate duplicates Z: 19 22.604 1.820 0.971 0.619 0.944 0.556 CA 1.405 19 residues pruned to eliminate duplicates Z: 12 14.842 1.869 0.831 0.670 0.818 0.364 CB 1.367 12 residues pruned to eliminate duplicates Z: 22 15.251 1.822 0.671 0.469 0.905 0.429 CB 1.247 22 residues pruned to eliminate duplicates Z: 22 18.355 1.743 0.690 0.544 0.952 0.714 CB 1.368 22 residues pruned to eliminate duplicates Z: 20 17.051 1.818 0.694 0.598 0.947 0.526 CB 1.221 20 residues pruned to eliminate duplicates Z: 21 18.143 1.803 0.709 0.567 0.950 0.400 CA 1.299 22 residues pruned to eliminate duplicates Z: 12 17.137 1.815 0.859 0.839 0.909 0.727 CA 1.258 12 residues pruned to eliminate duplicates Z: 21 17.100 1.793 0.787 0.553 0.900 0.350 CB 1.260 21 residues pruned to eliminate duplicates Z: 25 18.190 1.694 0.768 0.522 0.917 0.292 CA 1.323 25 residues pruned to eliminate duplicates Z: 20 17.603 1.762 0.845 0.529 0.947 0.316 CA 1.274 20 residues pruned to eliminate duplicates Z: 16 15.601 1.826 0.376 0.701 0.933 0.800 CB 1.430 16 residues pruned to eliminate duplicates Z: 16 23.461 1.814 0.810 0.758 1.000 0.800 CB 1.467 17 residues pruned to eliminate duplicates Z: 10 15.833 1.761 0.971 0.677 1.000 0.667 CA 1.292 12 residues pruned to eliminate duplicates Z: 17 21.572 1.821 0.691 0.754 1.000 0.688 CB 1.396 16 residues pruned to eliminate duplicates Z: 8 10.556 1.761 1.133 0.608 0.857 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 12 9.197 1.592 0.741 0.507 0.909 0.091 CB 1.093 12 residues pruned to eliminate duplicates Z: 17 23.492 1.754 0.941 0.731 1.000 0.438 CB 1.402 17 residues pruned to eliminate duplicates Z: 13 13.981 1.694 1.023 0.607 0.833 0.333 N 1.277 13 residues pruned to eliminate duplicates Z: 19 18.832 1.728 0.953 0.714 0.944 0.500 CB 1.147 19 residues pruned to eliminate duplicates Z: 17 23.007 1.812 0.766 0.772 1.000 0.562 CA 1.413 17 residues pruned to eliminate duplicates Z: 9 11.648 1.699 0.520 0.656 1.000 0.625 CA 1.380 9 residues pruned to eliminate duplicates Z: 9 8.370 1.719 0.514 0.568 0.750 0.500 CB 1.421 9 residues pruned to eliminate duplicates Z: 8 7.595 1.812 0.266 0.589 1.000 0.286 CB 1.149 8 residues pruned to eliminate duplicates Z: 18 16.489 1.744 0.867 0.665 0.824 0.235 CB 1.280 18 residues pruned to eliminate duplicates Z: 20 18.790 1.798 0.930 0.648 0.947 0.526 CB 1.142 20 residues pruned to eliminate duplicates Z: 21 16.989 1.720 0.887 0.621 0.900 0.300 CB 1.161 21 residues pruned to eliminate duplicates Z: 10 5.095 1.772 0.315 0.426 0.889 0.667 CB 0.886 10 residues pruned to eliminate duplicates Z: 32 22.733 1.737 0.900 0.629 0.968 0.452 CB 1.132 18 residues pruned to eliminate duplicates Z: 10 9.196 1.688 0.536 0.572 1.000 0.556 CA 1.103 10 residues pruned to eliminate duplicates Z: 11 12.142 1.726 0.747 0.673 1.000 0.800 CB 1.086 11 residues pruned to eliminate duplicates Z: 15 8.803 1.636 0.507 0.549 0.929 0.571 CB 0.979 15 residues pruned to eliminate duplicates Z: 9 14.063 1.844 0.730 0.642 1.000 0.875 CA 1.365 9 residues pruned to eliminate duplicates Z: 12 8.531 1.674 0.483 0.655 0.909 0.727 CA 0.986 12 residues pruned to eliminate duplicates Z: 12 10.235 1.623 0.503 0.563 1.000 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 13 11.864 1.698 0.509 0.581 1.000 0.583 CA 1.237 13 residues pruned to eliminate duplicates Z: 11 11.599 1.776 0.366 0.665 1.000 0.800 CA 1.298 11 residues pruned to eliminate duplicates Z: 12 11.947 1.764 0.623 0.599 1.000 0.455 CB 1.145 12 residues pruned to eliminate duplicates Z: 14 7.801 1.599 0.350 0.608 0.846 0.692 CA 1.068 14 residues pruned to eliminate duplicates Z: 11 10.719 1.736 0.380 0.643 1.000 0.800 CA 1.238 11 residues pruned to eliminate duplicates Z: 13 9.065 1.626 0.219 0.634 1.000 0.833 CB 1.164 13 residues pruned to eliminate duplicates 354 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 15 D: 15 E: 11 F: 22 G: 16 H: 38 I: 99 J: 9 K: 77 L: 31 CC for partial structure against native data = 32.82 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.290, Contrast = 0.327, Connect. = 0.599 for dens.mod. cycle 1 = 0.289, Contrast = 0.378, Connect. = 0.628 for dens.mod. cycle 2 = 0.289, Contrast = 0.447, Connect. = 0.676 for dens.mod. cycle 3 = 0.289, Contrast = 0.458, Connect. = 0.680 for dens.mod. cycle 4 = 0.289, Contrast = 0.467, Connect. = 0.684 for dens.mod. cycle 5 = 0.289, Contrast = 0.472, Connect. = 0.688 for dens.mod. cycle 6 = 0.289, Contrast = 0.476, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.479, Connect. = 0.693 for dens.mod. cycle 8 TimeTaking 68.45