++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:02:57 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: ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.ins Phases from ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.phi Native data from ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.hkl Listing output to ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.lst Phases output to ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.phs Poly-Ala trace output to ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 4 Allowed origin shift code: 8 22236 Reflections read from file ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.phi 22236 Reflections read from file ./2gno-2.0-parrot-hancs/2gno-2.0-parrot-hancs.hkl 22236 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000012h^2 +0.000012k^2 -0.000200l^2 +0.000000kl +0.000000hl +0.000000hk 56 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 256 x 256 x 27 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.668 = 0.300, Contrast = 0.288, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.383, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.491, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.578, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1329 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 310 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 29.955 1.949 0.766 0.602 0.935 0.645 CB 1.516 B: 13 26.980 2.139 0.829 0.849 1.000 0.667 CA 1.475 C: 28 30.283 1.975 0.684 0.655 1.000 0.704 CB 1.517 28 residues pruned to eliminate duplicates D: 15 24.242 2.105 0.475 0.911 0.929 0.857 CB 1.594 E: 7 10.338 1.941 0.545 0.552 0.833 0.667 CB 1.606 F: 17 28.606 2.089 0.636 0.939 1.000 0.688 CB 1.455 15 residues pruned to eliminate duplicates G: 30 27.553 1.947 0.718 0.641 0.931 0.690 CA 1.440 30 residues pruned to eliminate duplicates H: 17 35.652 2.288 0.849 0.794 1.000 0.562 CB 1.628 12 residues pruned to eliminate duplicates I: 17 29.857 2.262 0.614 0.812 1.000 0.812 CA 1.558 17 residues pruned to eliminate duplicates J: 15 32.711 2.152 0.729 0.910 1.000 0.857 CB 1.666 15 residues pruned to eliminate duplicates K: 18 30.862 2.028 1.069 0.943 1.000 0.882 CB 1.237 17 residues pruned to eliminate duplicates L: 17 30.596 2.078 0.838 0.925 1.000 0.688 CB 1.405 17 residues pruned to eliminate duplicates M: 16 32.456 2.251 0.873 0.798 1.000 0.400 CB 1.531 16 residues pruned to eliminate duplicates N: 18 33.131 1.992 1.195 0.891 0.941 0.412 CB 1.403 O: 15 22.007 1.867 0.812 0.869 1.000 0.714 CB 1.270 15 residues pruned to eliminate duplicates P: 18 26.869 2.178 0.501 0.790 1.000 0.824 CA 1.545 18 residues pruned to eliminate duplicates Q: 11 14.465 2.097 0.547 0.645 0.900 0.600 CA 1.367 R: 16 33.719 2.028 0.907 0.933 1.000 0.933 CA 1.570 S: 17 29.819 2.066 0.887 0.933 0.938 0.562 CB 1.424 17 residues pruned to eliminate duplicates T: 19 32.543 1.938 1.270 0.914 0.944 0.778 CA 1.306 18 residues pruned to eliminate duplicates U: 17 31.778 2.027 0.943 0.921 1.000 0.750 CA 1.420 17 residues pruned to eliminate duplicates V: 18 29.543 1.988 1.081 0.899 0.941 0.647 CA 1.316 18 residues pruned to eliminate duplicates W: 16 30.876 2.275 0.833 0.851 0.933 0.533 CB 1.516 16 residues pruned to eliminate duplicates X: 18 26.048 2.245 0.487 0.818 0.941 0.765 CA 1.526 18 residues pruned to eliminate duplicates Y: 16 29.139 2.011 0.690 0.913 1.000 0.867 CB 1.567 16 residues pruned to eliminate duplicates Z: 15 38.330 2.040 1.268 0.944 1.000 0.786 CB 1.533 15 residues pruned to eliminate duplicates Z: 17 28.997 2.267 0.585 0.832 1.000 0.875 CA 1.515 17 residues pruned to eliminate duplicates Z: 16 30.400 1.955 0.870 0.932 1.000 1.000 CA 1.499 16 residues pruned to eliminate duplicates Z: 9 14.510 2.003 0.733 0.620 0.875 0.750 CA 1.508 11 residues pruned to eliminate duplicates Z: 16 31.946 1.984 0.948 0.921 1.000 0.933 CB 1.502 16 residues pruned to eliminate duplicates Z: 16 23.966 1.919 0.610 0.916 1.000 0.933 CB 1.415 16 residues pruned to eliminate duplicates Z: 17 36.605 1.997 1.193 0.907 1.000 0.812 CB 1.486 17 residues pruned to eliminate duplicates Z: 14 21.102 1.832 0.669 0.835 1.000 0.692 CA 1.434 14 residues pruned to eliminate duplicates Z: 18 33.248 1.997 0.873 0.917 1.000 0.941 CB 1.521 18 residues pruned to eliminate duplicates Z: 17 33.272 1.992 1.044 0.921 1.000 0.812 CB 1.438 17 residues pruned to eliminate duplicates Z: 7 5.029 1.635 0.470 0.416 0.667 0.667 O 1.400 7 residues pruned to eliminate duplicates Z: 17 26.643 2.012 0.931 0.883 0.938 0.500 CB 1.322 17 residues pruned to eliminate duplicates Z: 16 27.683 2.278 0.556 0.835 1.000 0.800 CA 1.510 18 residues pruned to eliminate duplicates Z: 16 37.642 2.053 1.177 0.914 1.000 0.867 CB 1.538 16 residues pruned to eliminate duplicates Z: 35 28.529 2.129 0.715 0.557 0.882 0.618 CA 1.437 26 residues pruned to eliminate duplicates Z: 17 35.151 2.169 0.984 0.839 1.000 0.688 CA 1.524 16 residues pruned to eliminate duplicates Z: 31 23.894 1.919 0.655 0.544 0.867 0.500 CA 1.518 31 residues pruned to eliminate duplicates Z: 18 25.888 1.969 0.810 0.903 1.000 0.882 CA 1.256 19 residues pruned to eliminate duplicates Z: 7 16.095 2.151 0.788 0.823 1.000 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 16 15.342 1.761 0.538 0.781 0.867 0.600 CB 1.318 16 residues pruned to eliminate duplicates Z: 14 30.640 2.050 1.262 0.932 0.923 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 14 17.738 1.777 0.506 0.921 1.000 0.769 CA 1.294 14 residues pruned to eliminate duplicates Z: 18 27.096 2.077 1.104 0.768 0.941 0.588 CB 1.260 18 residues pruned to eliminate duplicates Z: 19 34.754 1.902 1.281 0.904 1.000 0.667 CA 1.345 19 residues pruned to eliminate duplicates Z: 15 29.559 2.006 0.813 0.926 1.000 0.929 CA 1.523 15 residues pruned to eliminate duplicates Z: 17 34.410 1.956 1.179 0.911 1.000 0.750 CB 1.431 17 residues pruned to eliminate duplicates Z: 17 34.138 2.064 1.206 0.924 0.938 0.812 CB 1.404 17 residues pruned to eliminate duplicates Z: 16 29.891 2.015 0.842 0.916 0.933 0.867 CA 1.574 16 residues pruned to eliminate duplicates Z: 14 20.393 1.861 0.746 0.865 0.923 0.769 CA 1.382 14 residues pruned to eliminate duplicates Z: 18 35.584 1.971 1.204 0.908 1.000 0.706 CA 1.411 18 residues pruned to eliminate duplicates Z: 13 10.251 1.691 0.462 0.877 1.000 0.917 CB 0.869 Z: 14 21.965 1.869 0.718 0.870 1.000 0.846 CA 1.385 14 residues pruned to eliminate duplicates Z: 15 21.827 1.775 0.935 0.872 0.929 0.643 CA 1.333 16 residues pruned to eliminate duplicates Z: 14 17.751 1.794 0.715 0.806 0.846 0.462 CA 1.448 14 residues pruned to eliminate duplicates Z: 12 11.276 1.578 0.298 0.898 1.000 0.909 CA 1.188 Z: 15 13.944 1.674 0.348 0.760 1.000 0.643 CB 1.311 Z: 7 4.489 1.201 0.615 0.630 1.000 0.667 N 0.837 5 residues pruned to eliminate duplicates Z: 18 34.393 2.257 0.872 0.817 0.941 0.706 CB 1.593 18 residues pruned to eliminate duplicates Z: 6 5.165 1.853 0.295 0.874 1.000 0.800 CB 0.700 6 residues pruned to eliminate duplicates Z: 29 19.258 1.874 0.706 0.418 0.929 0.429 CB 1.335 29 residues pruned to eliminate duplicates Z: 8 8.727 1.759 0.783 0.625 0.714 0.571 CB 1.308 Z: 16 33.236 2.055 0.944 0.920 1.000 0.867 CA 1.512 16 residues pruned to eliminate duplicates Z: 6 8.714 1.746 0.806 0.831 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 8 16.812 1.891 0.838 0.767 1.000 0.857 CA 1.443 7 residues pruned to eliminate duplicates Z: 13 26.256 2.065 1.080 0.923 1.000 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 18 30.759 2.107 0.859 0.844 0.941 0.706 CB 1.505 18 residues pruned to eliminate duplicates Z: 11 14.950 1.745 1.018 0.498 0.900 0.800 CB 1.495 Z: 13 12.366 1.784 0.481 0.853 1.000 0.833 CB 0.998 13 residues pruned to eliminate duplicates Z: 10 10.385 1.618 0.609 0.817 0.889 0.667 CB 1.135 Z: 13 13.731 1.692 0.490 0.789 1.000 0.667 CA 1.219 13 residues pruned to eliminate duplicates Z: 8 5.484 1.801 0.904 0.346 0.714 0.571 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 4.284 1.585 0.279 0.857 1.000 0.667 CB 0.635 Z: 14 31.746 2.126 0.729 0.926 1.000 0.923 CB 1.679 14 residues pruned to eliminate duplicates Z: 16 28.069 2.027 0.799 0.860 0.933 0.733 CB 1.567 16 residues pruned to eliminate duplicates Z: 14 11.850 1.696 0.546 0.875 0.923 0.769 CB 0.987 Z: 7 3.065 1.696 0.184 0.350 0.667 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 30 29.860 2.185 0.689 0.619 0.897 0.690 CA 1.499 30 residues pruned to eliminate duplicates Z: 10 12.030 1.767 0.822 0.893 1.000 0.778 CB 0.894 10 residues pruned to eliminate duplicates Z: 12 13.202 1.672 0.808 0.838 1.000 0.545 CB 0.984 11 residues pruned to eliminate duplicates Z: 16 21.355 1.906 0.410 0.942 1.000 0.933 CB 1.424 16 residues pruned to eliminate duplicates Z: 7 6.829 1.739 0.397 0.475 1.000 0.667 CB 1.177 6 residues pruned to eliminate duplicates Z: 12 13.713 1.505 0.630 0.827 1.000 0.545 CA 1.270 10 residues pruned to eliminate duplicates Z: 18 38.265 2.025 1.267 0.938 1.000 0.824 CA 1.406 18 residues pruned to eliminate duplicates Z: 16 28.983 1.980 0.786 0.909 1.000 0.800 CB 1.502 16 residues pruned to eliminate duplicates Z: 8 5.535 1.734 0.750 0.479 0.571 0.571 N 1.233 Z: 23 19.986 1.836 0.624 0.660 0.909 0.682 CA 1.355 23 residues pruned to eliminate duplicates Z: 18 24.367 2.103 0.858 0.747 0.882 0.588 CA 1.375 18 residues pruned to eliminate duplicates Z: 18 31.529 1.973 1.133 0.910 0.941 0.824 CA 1.369 18 residues pruned to eliminate duplicates Z: 6 6.008 1.646 0.478 0.769 1.000 0.800 CB 0.870 6 residues pruned to eliminate duplicates Z: 15 8.711 1.633 0.691 0.841 0.929 0.714 CB 0.677 15 residues pruned to eliminate duplicates Z: 13 13.567 1.701 0.686 0.871 0.917 0.917 CB 1.087 12 residues pruned to eliminate duplicates Z: 12 8.022 1.433 0.384 0.831 1.000 0.636 CA 0.916 12 residues pruned to eliminate duplicates Z: 14 13.198 1.722 0.596 0.788 0.846 0.692 CA 1.223 15 residues pruned to eliminate duplicates Z: 27 18.774 1.901 0.640 0.572 0.885 0.308 CB 1.244 27 residues pruned to eliminate duplicates Z: 14 12.346 1.678 0.894 0.422 0.846 0.692 CA 1.382 11 residues pruned to eliminate duplicates Z: 12 11.390 1.509 0.288 0.852 1.000 0.909 CA 1.306 7 residues pruned to eliminate duplicates Z: 17 9.377 1.615 0.711 0.572 0.812 0.562 CB 0.974 17 residues pruned to eliminate duplicates Z: 12 12.197 1.808 0.399 0.866 1.000 0.727 CB 1.065 12 residues pruned to eliminate duplicates Z: 18 22.770 1.947 0.620 0.904 0.941 0.824 CA 1.325 18 residues pruned to eliminate duplicates Z: 13 15.792 1.739 0.857 0.893 0.917 0.750 CB 1.105 14 residues pruned to eliminate duplicates Z: 7 9.175 1.624 0.548 0.858 1.000 0.833 CB 1.098 Z: 19 13.041 1.550 0.825 0.770 0.944 0.667 CB 0.906 Z: 12 4.682 1.668 -0.008 0.416 0.727 0.545 CB 1.280 Z: 15 14.828 1.692 0.707 0.892 0.929 0.714 CB 1.062 14 residues pruned to eliminate duplicates Z: 16 29.247 1.954 0.747 0.930 1.000 1.000 CB 1.547 16 residues pruned to eliminate duplicates Z: 21 20.335 2.077 0.627 0.636 0.850 0.600 CA 1.393 21 residues pruned to eliminate duplicates Z: 16 18.117 1.746 0.735 0.854 0.867 0.800 CB 1.316 16 residues pruned to eliminate duplicates Z: 15 14.488 1.618 0.897 0.773 0.929 0.786 CB 1.067 15 residues pruned to eliminate duplicates Z: 9 13.095 1.596 0.612 0.873 1.000 0.875 CB 1.311 9 residues pruned to eliminate duplicates Z: 12 13.476 1.720 0.839 0.840 1.000 0.727 CB 0.959 12 residues pruned to eliminate duplicates Z: 13 12.600 1.635 0.677 0.924 0.917 0.750 CB 1.017 13 residues pruned to eliminate duplicates Z: 18 21.970 1.918 0.415 0.912 0.941 0.765 CB 1.477 18 residues pruned to eliminate duplicates Z: 14 20.690 1.765 0.799 0.830 1.000 0.692 CA 1.359 14 residues pruned to eliminate duplicates Z: 7 6.261 1.612 0.510 0.883 1.000 0.833 CB 0.759 7 residues pruned to eliminate duplicates Z: 7 2.847 1.585 0.900 0.382 0.500 0.333 CB 0.875 Z: 12 12.389 1.647 0.682 0.911 1.000 0.727 CB 0.956 12 residues pruned to eliminate duplicates Z: 12 10.906 1.531 0.356 0.809 1.000 0.636 N 1.210 12 residues pruned to eliminate duplicates Z: 8 8.482 1.791 0.487 0.567 0.857 0.571 CB 1.317 7 residues pruned to eliminate duplicates Z: 17 31.947 2.017 1.025 0.908 1.000 0.750 CB 1.389 17 residues pruned to eliminate duplicates Z: 9 6.599 1.689 0.611 0.306 0.875 0.375 CA 1.215 9 residues pruned to eliminate duplicates Z: 18 17.824 1.886 0.482 0.874 0.941 0.824 CB 1.196 18 residues pruned to eliminate duplicates Z: 12 21.118 1.919 0.921 0.905 0.909 0.364 CB 1.352 12 residues pruned to eliminate duplicates Z: 18 10.166 1.853 0.309 0.410 0.941 0.471 CA 1.186 18 residues pruned to eliminate duplicates Z: 12 11.342 1.646 0.379 0.855 1.000 0.909 CB 1.111 12 residues pruned to eliminate duplicates Z: 18 27.134 2.116 0.902 0.858 0.882 0.706 CB 1.365 18 residues pruned to eliminate duplicates Z: 10 10.879 1.589 0.328 0.892 1.000 0.889 N 1.235 10 residues pruned to eliminate duplicates Z: 6 3.303 1.501 0.056 0.734 0.800 0.800 CB 0.944 3 residues pruned to eliminate duplicates Z: 6 4.897 1.647 0.279 0.859 0.800 0.400 CA 0.956 16 residues pruned to eliminate duplicates Z: 13 11.163 1.639 0.712 0.840 1.000 0.750 CB 0.857 13 residues pruned to eliminate duplicates Z: 8 8.351 1.461 0.834 0.831 1.000 0.714 CB 0.885 8 residues pruned to eliminate duplicates Z: 14 19.862 1.804 0.662 0.858 1.000 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 7 3.637 1.813 -0.187 0.629 1.000 0.667 CB 0.893 Z: 25 24.059 1.954 0.523 0.739 0.958 0.542 CB 1.389 25 residues pruned to eliminate duplicates Z: 16 15.982 1.707 0.615 0.756 0.933 0.600 CB 1.276 16 residues pruned to eliminate duplicates Z: 12 5.169 1.450 0.271 0.775 0.818 0.636 CB 0.811 Z: 16 26.545 2.000 0.589 0.865 1.000 0.800 CB 1.581 16 residues pruned to eliminate duplicates Z: 19 25.244 2.188 0.734 0.653 0.944 0.722 CA 1.440 19 residues pruned to eliminate duplicates Z: 11 4.852 1.472 0.222 0.413 0.900 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 7 3.798 1.610 -0.246 0.531 1.000 0.500 CB 1.240 Z: 12 12.588 1.622 0.641 0.916 1.000 0.818 CB 1.007 12 residues pruned to eliminate duplicates Z: 22 22.658 2.054 0.795 0.637 0.857 0.571 CB 1.375 22 residues pruned to eliminate duplicates Z: 11 6.363 1.517 0.199 0.821 1.000 0.600 CB 0.837 11 residues pruned to eliminate duplicates Z: 15 17.656 1.941 0.789 0.409 0.929 0.357 CB 1.610 22 residues pruned to eliminate duplicates Z: 11 7.105 1.497 0.128 0.868 1.000 0.800 CB 0.973 10 residues pruned to eliminate duplicates Z: 14 16.940 1.761 0.665 0.813 0.923 0.615 CA 1.322 14 residues pruned to eliminate duplicates Z: 18 21.863 1.923 0.597 0.865 0.941 0.647 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 15.529 1.696 0.819 0.700 0.938 0.625 CB 1.118 17 residues pruned to eliminate duplicates Z: 14 20.969 1.802 0.882 0.846 1.000 0.769 CB 1.274 13 residues pruned to eliminate duplicates Z: 15 19.003 1.805 1.036 0.780 0.786 0.429 CA 1.374 15 residues pruned to eliminate duplicates Z: 13 9.633 1.557 0.765 0.890 0.917 0.417 CB 0.794 13 residues pruned to eliminate duplicates Z: 6 3.545 1.380 0.451 0.337 0.800 0.400 O 1.182 Z: 10 9.668 1.713 0.774 0.850 1.000 0.889 CB 0.785 10 residues pruned to eliminate duplicates Z: 16 35.195 2.304 0.812 0.856 1.000 0.867 CB 1.605 16 residues pruned to eliminate duplicates Z: 17 28.097 1.916 0.895 0.885 1.000 0.938 CB 1.397 17 residues pruned to eliminate duplicates Z: 26 18.421 1.779 0.552 0.444 0.960 0.560 CB 1.473 26 residues pruned to eliminate duplicates Z: 9 16.762 1.787 1.127 0.696 0.875 0.875 CA 1.489 12 residues pruned to eliminate duplicates Z: 13 11.266 1.632 0.595 0.847 0.833 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 6 2.827 1.423 0.114 0.658 0.800 0.800 CA 0.860 6 residues pruned to eliminate duplicates Z: 27 16.944 1.706 0.761 0.500 0.923 0.500 CA 1.199 27 residues pruned to eliminate duplicates Z: 16 15.198 1.727 0.744 0.817 0.933 0.867 CB 1.059 16 residues pruned to eliminate duplicates Z: 19 14.610 1.667 0.576 0.787 0.944 0.889 CB 1.078 19 residues pruned to eliminate duplicates Z: 21 33.707 2.070 0.894 0.798 1.000 0.700 CB 1.481 21 residues pruned to eliminate duplicates Z: 17 27.874 2.197 0.752 0.760 1.000 0.750 CB 1.437 17 residues pruned to eliminate duplicates Z: 19 34.102 1.928 1.251 0.885 1.000 0.500 CA 1.337 19 residues pruned to eliminate duplicates Z: 10 6.530 1.685 0.640 0.674 0.889 0.667 CB 0.755 10 residues pruned to eliminate duplicates Z: 15 30.274 2.032 0.772 0.915 1.000 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 8 4.419 1.521 0.186 0.652 1.000 0.714 CA 0.804 6 residues pruned to eliminate duplicates Z: 16 26.327 2.045 0.507 0.945 1.000 0.933 CB 1.526 16 residues pruned to eliminate duplicates Z: 13 29.340 1.975 1.333 0.892 1.000 0.917 CA 1.321 13 residues pruned to eliminate duplicates Z: 9 14.096 1.663 0.853 0.870 1.000 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 11 10.311 1.614 0.248 0.903 1.000 0.800 CB 1.154 11 residues pruned to eliminate duplicates Z: 20 16.459 1.761 0.480 0.619 0.947 0.684 CA 1.367 20 residues pruned to eliminate duplicates Z: 16 17.491 1.739 0.711 0.714 0.933 0.267 CA 1.339 15 residues pruned to eliminate duplicates Z: 14 9.303 1.573 0.566 0.874 0.923 0.846 CB 0.826 14 residues pruned to eliminate duplicates Z: 10 17.540 2.054 0.668 0.863 0.889 0.889 CB 1.409 10 residues pruned to eliminate duplicates Z: 15 21.155 1.789 0.791 0.883 1.000 0.643 CA 1.276 15 residues pruned to eliminate duplicates Z: 6 2.986 1.597 0.342 0.430 0.600 0.400 CB 1.117 Z: 6 8.762 1.565 0.744 0.718 1.000 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 7 2.962 1.333 0.198 0.277 1.000 0.500 CB 0.975 Z: 12 12.659 1.696 0.678 0.814 0.909 0.636 CB 1.123 13 residues pruned to eliminate duplicates Z: 7 3.946 1.499 0.467 0.469 0.667 0.333 O 1.134 7 residues pruned to eliminate duplicates Z: 18 12.190 1.659 0.755 0.661 0.824 0.647 CB 1.062 24 residues pruned to eliminate duplicates Z: 8 4.859 1.552 0.147 0.565 0.857 0.571 CB 1.130 Z: 44 25.142 1.890 0.630 0.557 0.884 0.535 CB 1.333 44 residues pruned to eliminate duplicates Z: 6 3.204 1.297 0.291 0.577 1.000 0.600 CB 0.795 5 residues pruned to eliminate duplicates Z: 9 5.116 1.576 0.296 0.468 0.875 0.500 CA 1.045 9 residues pruned to eliminate duplicates Z: 17 31.242 1.986 0.803 0.897 1.000 0.812 CA 1.561 17 residues pruned to eliminate duplicates Z: 8 6.072 1.431 0.535 0.748 0.857 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 9 5.570 1.507 0.508 0.744 0.875 0.750 CB 0.796 9 residues pruned to eliminate duplicates Z: 43 15.440 1.572 0.500 0.640 0.833 0.524 CB 1.063 41 residues pruned to eliminate duplicates Z: 15 11.249 1.751 0.335 0.712 0.929 0.786 CB 1.144 15 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 16 B: 18 C: 48 D: 18 E: 21 F: 8 G: 33 H: 16 I: 14 J: 37 K: 19 CC for partial structure against native data = 37.38 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1325 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 22.817 2.046 0.561 0.490 0.893 0.643 CB 1.528 B: 19 29.115 2.291 0.692 0.808 0.944 0.556 CB 1.433 C: 18 39.686 2.402 0.759 0.860 1.000 0.647 CB 1.675 19 residues pruned to eliminate duplicates D: 17 35.152 2.384 0.753 0.860 0.938 0.625 CB 1.649 17 residues pruned to eliminate duplicates E: 80 46.330 2.078 0.558 0.614 0.949 0.582 CB 1.522 46 residues pruned to eliminate duplicates F: 19 34.327 2.285 0.866 0.837 0.944 0.556 CB 1.502 19 residues pruned to eliminate duplicates G: 19 28.060 2.317 0.495 0.835 0.944 0.667 CB 1.515 19 residues pruned to eliminate duplicates H: 18 41.037 2.170 0.988 0.944 1.000 0.647 CB 1.598 I: 19 34.170 2.057 0.821 0.928 1.000 0.778 CB 1.505 19 residues pruned to eliminate duplicates J: 12 28.890 2.345 0.775 0.856 0.909 0.818 CB 1.698 12 residues pruned to eliminate duplicates K: 16 28.309 2.108 0.580 0.942 0.933 0.733 CB 1.631 16 residues pruned to eliminate duplicates L: 43 33.702 2.079 0.580 0.597 0.929 0.571 CB 1.554 43 residues pruned to eliminate duplicates M: 17 45.377 2.296 1.116 0.937 1.000 0.812 CA 1.625 N: 16 35.107 2.465 0.624 0.825 1.000 0.533 CA 1.709 16 residues pruned to eliminate duplicates O: 18 31.413 2.305 0.769 0.821 0.882 0.588 CB 1.604 18 residues pruned to eliminate duplicates P: 18 39.316 2.231 1.077 0.907 0.941 0.353 CA 1.554 17 residues pruned to eliminate duplicates Q: 33 33.214 2.293 0.421 0.625 0.969 0.719 CA 1.653 33 residues pruned to eliminate duplicates R: 17 37.848 2.407 0.676 0.854 1.000 0.500 CB 1.732 17 residues pruned to eliminate duplicates S: 16 22.077 2.040 0.940 0.554 0.800 0.667 CB 1.709 T: 18 41.921 2.236 1.087 0.940 1.000 0.824 CA 1.513 18 residues pruned to eliminate duplicates U: 16 38.909 2.138 1.034 0.937 1.000 0.733 CB 1.608 V: 14 20.112 2.164 0.562 0.808 0.846 0.538 CB 1.491 14 residues pruned to eliminate duplicates W: 17 34.880 2.133 1.024 0.946 1.000 0.500 CB 1.396 16 residues pruned to eliminate duplicates X: 18 42.458 2.259 1.162 0.924 0.941 0.765 CA 1.574 18 residues pruned to eliminate duplicates Y: 18 26.387 2.254 0.343 0.865 1.000 0.824 CB 1.548 18 residues pruned to eliminate duplicates Z: 14 25.690 1.976 0.686 0.902 0.923 0.769 CA 1.653 14 residues pruned to eliminate duplicates Z: 44 33.211 2.032 0.606 0.609 0.930 0.558 CB 1.505 44 residues pruned to eliminate duplicates Z: 10 11.977 1.981 0.684 0.530 0.778 0.556 N 1.493 10 residues pruned to eliminate duplicates Z: 18 38.746 2.154 1.041 0.906 1.000 0.941 CA 1.520 18 residues pruned to eliminate duplicates Z: 18 36.707 2.239 0.879 0.927 1.000 0.824 CA 1.483 18 residues pruned to eliminate duplicates Z: 14 19.850 1.912 0.625 0.892 1.000 0.769 CB 1.273 14 residues pruned to eliminate duplicates Z: 19 38.133 2.087 1.100 0.944 1.000 0.500 CB 1.421 19 residues pruned to eliminate duplicates Z: 16 42.679 2.497 0.803 0.856 1.000 0.667 CB 1.805 16 residues pruned to eliminate duplicates Z: 18 41.832 2.218 1.055 0.922 1.000 0.647 CA 1.566 18 residues pruned to eliminate duplicates Z: 17 42.324 2.366 1.124 0.844 1.000 0.750 CB 1.566 17 residues pruned to eliminate duplicates Z: 17 31.662 2.335 0.424 0.854 1.000 0.938 CA 1.760 17 residues pruned to eliminate duplicates Z: 18 40.540 2.238 0.988 0.934 1.000 1.000 CA 1.542 18 residues pruned to eliminate duplicates Z: 18 42.019 2.253 1.048 0.915 1.000 0.647 CA 1.561 18 residues pruned to eliminate duplicates Z: 17 36.572 2.177 0.853 0.943 0.938 0.750 CB 1.676 17 residues pruned to eliminate duplicates Z: 15 22.298 1.849 0.763 0.873 1.000 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 8 16.066 1.879 1.090 0.728 0.857 0.857 N 1.469 8 residues pruned to eliminate duplicates Z: 17 49.962 2.321 1.313 0.955 1.000 0.938 CA 1.599 18 residues pruned to eliminate duplicates Z: 18 44.301 2.140 1.237 0.951 1.000 0.471 CB 1.547 18 residues pruned to eliminate duplicates Z: 18 41.444 2.167 1.020 0.942 1.000 0.765 CB 1.592 18 residues pruned to eliminate duplicates Z: 18 49.216 2.227 1.388 0.939 1.000 0.647 CA 1.560 17 residues pruned to eliminate duplicates Z: 18 34.880 2.284 0.726 0.838 0.941 0.824 CB 1.704 18 residues pruned to eliminate duplicates Z: 19 28.261 2.035 0.876 0.910 0.944 0.667 CB 1.310 19 residues pruned to eliminate duplicates Z: 16 20.272 1.850 0.610 0.806 0.933 0.733 CB 1.441 16 residues pruned to eliminate duplicates Z: 32 23.571 1.961 0.535 0.576 0.903 0.645 CB 1.447 33 residues pruned to eliminate duplicates Z: 18 44.215 2.226 1.185 0.940 1.000 0.824 CA 1.531 18 residues pruned to eliminate duplicates Z: 17 35.697 2.147 0.983 0.931 1.000 0.562 CB 1.464 17 residues pruned to eliminate duplicates Z: 10 15.345 2.059 0.680 0.558 1.000 0.667 CA 1.398 10 residues pruned to eliminate duplicates Z: 17 36.551 2.474 0.596 0.811 1.000 0.688 CB 1.765 17 residues pruned to eliminate duplicates Z: 18 33.876 2.044 0.926 0.939 1.000 0.882 CB 1.451 18 residues pruned to eliminate duplicates Z: 8 18.035 2.404 0.612 0.856 1.000 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 15 16.078 1.844 0.142 0.901 1.000 0.929 CA 1.456 15 residues pruned to eliminate duplicates Z: 16 16.639 1.719 0.725 0.819 0.933 0.600 CB 1.177 Z: 17 33.436 2.219 0.574 0.923 1.000 0.875 CB 1.682 17 residues pruned to eliminate duplicates Z: 14 19.909 1.929 0.378 0.906 1.000 0.846 CA 1.478 14 residues pruned to eliminate duplicates Z: 17 23.945 2.111 0.609 0.788 0.875 0.688 CB 1.563 17 residues pruned to eliminate duplicates Z: 15 14.770 1.885 0.435 0.857 0.786 0.786 CB 1.369 Z: 14 12.338 1.898 0.505 0.746 0.846 0.769 CB 1.136 14 residues pruned to eliminate duplicates Z: 10 23.452 2.208 0.584 0.926 1.000 0.889 CB 1.568 10 residues pruned to eliminate duplicates Z: 14 20.751 1.989 0.553 0.789 1.000 0.769 CB 1.446 14 residues pruned to eliminate duplicates Z: 14 23.031 1.970 0.535 0.923 0.923 0.923 CA 1.607 14 residues pruned to eliminate duplicates Z: 30 33.747 2.361 0.558 0.653 0.862 0.793 CA 1.715 30 residues pruned to eliminate duplicates Z: 29 23.126 2.045 0.578 0.536 0.857 0.607 CB 1.525 29 residues pruned to eliminate duplicates Z: 18 36.460 2.139 0.788 0.919 1.000 0.824 CB 1.630 18 residues pruned to eliminate duplicates Z: 10 15.635 2.009 1.345 0.666 0.778 0.778 CB 1.220 10 residues pruned to eliminate duplicates Z: 10 14.197 1.900 0.984 0.598 0.778 0.667 CA 1.471 10 residues pruned to eliminate duplicates Z: 13 13.444 1.694 0.489 0.862 0.833 0.583 N 1.355 Z: 13 18.511 1.919 0.527 0.926 1.000 0.750 CB 1.278 Z: 18 32.748 2.083 0.995 0.916 1.000 0.647 CB 1.350 18 residues pruned to eliminate duplicates Z: 18 29.534 2.082 0.838 0.924 0.941 0.765 CB 1.396 18 residues pruned to eliminate duplicates Z: 18 40.503 2.246 1.031 0.923 1.000 0.941 CA 1.513 18 residues pruned to eliminate duplicates Z: 7 8.494 1.858 0.410 0.648 0.833 0.667 CB 1.384 Z: 15 27.745 1.989 0.826 0.856 1.000 0.857 CB 1.506 15 residues pruned to eliminate duplicates Z: 14 20.552 1.866 0.653 0.933 1.000 0.923 CB 1.290 13 residues pruned to eliminate duplicates Z: 18 31.011 2.116 0.588 0.928 0.941 0.647 CB 1.665 18 residues pruned to eliminate duplicates Z: 8 6.668 1.742 0.414 0.561 0.714 0.571 O 1.350 8 residues pruned to eliminate duplicates Z: 15 18.464 1.785 0.569 0.900 1.000 0.786 CB 1.259 16 residues pruned to eliminate duplicates Z: 8 8.801 1.647 0.916 0.480 0.857 0.714 N 1.255 8 residues pruned to eliminate duplicates Z: 18 42.474 2.211 1.130 0.930 1.000 0.765 CA 1.530 18 residues pruned to eliminate duplicates Z: 35 31.067 2.019 0.707 0.587 0.971 0.735 CB 1.465 35 residues pruned to eliminate duplicates Z: 11 14.882 1.735 0.803 0.527 1.000 0.700 CA 1.465 9 residues pruned to eliminate duplicates Z: 12 14.144 1.852 0.487 0.796 0.909 0.727 CB 1.314 13 residues pruned to eliminate duplicates Z: 25 16.173 1.691 0.694 0.789 0.875 0.625 CB 1.022 25 residues pruned to eliminate duplicates Z: 17 27.820 2.164 0.870 0.893 0.875 0.250 CB 1.411 17 residues pruned to eliminate duplicates Z: 15 15.479 1.826 0.490 0.818 0.929 0.357 CB 1.243 15 residues pruned to eliminate duplicates Z: 14 12.575 1.775 0.649 0.836 0.923 0.615 CB 0.966 14 residues pruned to eliminate duplicates Z: 17 41.230 2.474 0.748 0.838 1.000 0.688 CB 1.782 17 residues pruned to eliminate duplicates Z: 17 21.458 1.892 0.575 0.772 1.000 0.750 CA 1.414 17 residues pruned to eliminate duplicates Z: 6 4.430 1.704 0.014 0.710 0.800 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 19 32.195 2.098 0.607 0.902 1.000 0.944 CB 1.605 19 residues pruned to eliminate duplicates Z: 10 14.937 1.999 1.028 0.584 0.778 0.556 N 1.456 11 residues pruned to eliminate duplicates Z: 18 29.935 2.102 0.860 0.911 0.882 0.471 CB 1.491 18 residues pruned to eliminate duplicates Z: 18 41.237 2.233 1.118 0.922 1.000 0.941 CA 1.487 18 residues pruned to eliminate duplicates Z: 14 6.521 1.766 0.593 0.522 0.615 0.538 CB 1.023 14 residues pruned to eliminate duplicates Z: 14 20.858 1.861 0.769 0.872 1.000 0.692 CB 1.281 16 residues pruned to eliminate duplicates Z: 13 17.346 1.910 0.306 0.908 1.000 0.917 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 13.534 1.859 0.405 0.850 0.917 0.917 CB 1.209 13 residues pruned to eliminate duplicates Z: 17 37.298 2.142 1.064 0.941 1.000 0.688 CB 1.464 17 residues pruned to eliminate duplicates Z: 13 15.189 1.761 0.358 0.856 0.917 0.750 CB 1.476 12 residues pruned to eliminate duplicates Z: 7 7.054 1.958 0.140 0.908 1.000 1.000 CB 0.917 7 residues pruned to eliminate duplicates Z: 31 33.508 2.367 0.512 0.652 0.900 0.733 CA 1.649 31 residues pruned to eliminate duplicates Z: 13 18.383 1.905 0.735 0.913 0.917 0.583 CB 1.241 13 residues pruned to eliminate duplicates Z: 16 16.316 1.738 0.451 0.827 1.000 0.800 CB 1.259 16 residues pruned to eliminate duplicates Z: 11 13.733 1.779 0.231 0.888 1.000 0.900 CB 1.429 11 residues pruned to eliminate duplicates Z: 13 8.975 1.704 0.717 0.365 0.833 0.417 CB 1.228 20 residues pruned to eliminate duplicates Z: 17 21.048 1.839 0.851 0.744 1.000 0.500 CB 1.242 17 residues pruned to eliminate duplicates Z: 13 12.537 1.742 0.541 0.875 1.000 0.750 CB 0.981 13 residues pruned to eliminate duplicates Z: 14 24.302 1.935 0.749 0.915 0.923 0.846 CA 1.524 14 residues pruned to eliminate duplicates Z: 18 29.431 2.080 0.722 0.910 1.000 0.706 CB 1.414 18 residues pruned to eliminate duplicates Z: 13 22.358 1.919 0.748 0.919 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 14 26.903 1.967 0.737 0.911 1.000 0.615 CA 1.548 14 residues pruned to eliminate duplicates Z: 13 16.909 1.908 0.404 0.879 1.000 0.917 CB 1.322 13 residues pruned to eliminate duplicates Z: 12 13.459 2.025 0.521 0.547 0.818 0.727 CB 1.538 12 residues pruned to eliminate duplicates Z: 20 23.061 2.314 0.200 0.691 1.000 0.789 CA 1.599 20 residues pruned to eliminate duplicates Z: 13 17.079 1.843 0.533 0.882 1.000 0.917 CB 1.264 13 residues pruned to eliminate duplicates Z: 18 23.293 2.052 0.465 0.920 0.941 0.882 CB 1.406 18 residues pruned to eliminate duplicates Z: 18 40.807 2.222 1.100 0.927 0.941 0.647 CA 1.579 18 residues pruned to eliminate duplicates Z: 15 17.182 1.964 0.370 0.833 0.929 0.714 CB 1.378 15 residues pruned to eliminate duplicates Z: 6 8.006 1.667 1.022 0.881 1.000 0.800 CB 0.769 6 residues pruned to eliminate duplicates Z: 10 11.816 1.998 0.778 0.885 0.889 0.333 CB 0.900 10 residues pruned to eliminate duplicates Z: 19 32.779 2.172 0.948 0.827 0.944 0.667 CB 1.457 19 residues pruned to eliminate duplicates Z: 6 7.630 1.743 0.083 0.866 1.000 1.000 N 1.323 6 residues pruned to eliminate duplicates Z: 8 18.066 2.077 0.807 0.747 0.857 0.857 N 1.703 10 residues pruned to eliminate duplicates Z: 18 28.419 2.060 0.545 0.925 1.000 0.765 CB 1.520 18 residues pruned to eliminate duplicates Z: 20 23.386 1.940 0.428 0.774 1.000 0.789 CA 1.520 20 residues pruned to eliminate duplicates Z: 12 15.209 1.816 0.339 0.897 0.909 0.727 CA 1.485 12 residues pruned to eliminate duplicates Z: 13 13.144 1.610 0.524 0.864 1.000 0.833 CB 1.133 Z: 13 16.831 1.816 0.751 0.861 1.000 0.750 CB 1.123 13 residues pruned to eliminate duplicates Z: 17 32.207 2.143 0.745 0.926 1.000 0.812 CB 1.510 17 residues pruned to eliminate duplicates Z: 16 35.212 2.167 0.947 0.937 1.000 0.733 CB 1.501 16 residues pruned to eliminate duplicates Z: 12 11.879 1.848 0.442 0.842 1.000 0.727 CB 1.001 12 residues pruned to eliminate duplicates Z: 18 25.342 2.063 0.704 0.891 0.941 0.706 CB 1.336 18 residues pruned to eliminate duplicates Z: 12 22.341 1.909 0.946 0.930 1.000 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 6 2.577 1.359 -0.036 0.461 1.000 0.600 O 0.914 Z: 14 15.684 1.840 0.326 0.890 1.000 0.846 CB 1.282 14 residues pruned to eliminate duplicates Z: 13 14.859 1.780 0.430 0.856 0.917 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 13.132 1.773 0.700 0.875 1.000 0.833 CB 0.915 13 residues pruned to eliminate duplicates Z: 51 45.444 2.052 0.654 0.794 0.960 0.800 CB 1.524 50 residues pruned to eliminate duplicates Z: 34 28.506 2.024 0.674 0.593 0.939 0.606 CB 1.427 34 residues pruned to eliminate duplicates Z: 18 43.676 2.243 1.112 0.930 1.000 0.471 CA 1.563 18 residues pruned to eliminate duplicates Z: 22 28.557 2.371 0.351 0.721 0.905 0.810 CA 1.762 22 residues pruned to eliminate duplicates Z: 18 35.054 2.146 0.818 0.939 1.000 0.529 CB 1.514 18 residues pruned to eliminate duplicates Z: 28 20.496 2.033 0.500 0.482 0.889 0.593 CB 1.481 28 residues pruned to eliminate duplicates Z: 8 5.289 1.656 0.760 0.707 0.714 0.286 CB 0.795 Z: 18 30.851 2.023 0.697 0.922 1.000 0.765 CB 1.533 18 residues pruned to eliminate duplicates Z: 16 13.230 1.836 0.351 0.728 0.933 0.867 CB 1.201 16 residues pruned to eliminate duplicates Z: 13 12.889 1.680 0.320 0.802 0.917 0.750 N 1.406 13 residues pruned to eliminate duplicates Z: 14 14.160 1.844 0.169 0.930 1.000 0.923 CB 1.274 14 residues pruned to eliminate duplicates Z: 35 22.026 1.979 0.635 0.473 0.824 0.529 CB 1.457 35 residues pruned to eliminate duplicates Z: 19 22.447 1.955 0.670 0.749 0.889 0.611 CB 1.460 19 residues pruned to eliminate duplicates Z: 18 21.844 2.011 0.538 0.781 0.882 0.765 CB 1.516 18 residues pruned to eliminate duplicates Z: 17 19.347 1.860 0.782 0.784 0.875 0.750 CB 1.299 17 residues pruned to eliminate duplicates Z: 15 23.266 1.953 0.601 0.905 1.000 0.929 CB 1.415 15 residues pruned to eliminate duplicates Z: 16 16.460 1.791 0.485 0.914 1.000 0.867 CB 1.130 15 residues pruned to eliminate duplicates Z: 11 18.695 2.087 0.444 0.933 1.000 1.000 CB 1.369 11 residues pruned to eliminate duplicates Z: 9 10.962 1.689 0.313 0.906 1.000 1.000 CA 1.243 Z: 8 3.026 1.458 0.158 0.398 0.714 0.429 CB 1.056 Z: 13 20.788 1.910 0.627 0.915 1.000 0.833 CB 1.365 13 residues pruned to eliminate duplicates Z: 15 24.364 1.922 0.633 0.894 1.000 0.714 CA 1.488 15 residues pruned to eliminate duplicates Z: 17 7.126 1.603 0.089 0.597 0.812 0.625 CB 1.144 17 residues pruned to eliminate duplicates Z: 12 17.901 1.779 0.642 0.892 0.909 0.727 N 1.460 13 residues pruned to eliminate duplicates Z: 9 12.860 2.219 0.767 0.379 0.750 0.500 CA 1.760 9 residues pruned to eliminate duplicates Z: 13 36.307 2.257 1.216 0.910 1.000 0.917 CA 1.486 13 residues pruned to eliminate duplicates Z: 13 10.889 1.644 0.556 0.781 0.917 0.833 CB 1.047 13 residues pruned to eliminate duplicates Z: 19 44.368 2.161 1.257 0.930 1.000 0.722 CA 1.499 19 residues pruned to eliminate duplicates Z: 9 14.178 1.902 1.002 0.680 0.750 0.750 N 1.487 9 residues pruned to eliminate duplicates Z: 10 7.587 1.648 0.305 0.849 0.778 0.667 CA 1.121 9 residues pruned to eliminate duplicates Z: 66 35.897 2.028 0.549 0.523 0.892 0.600 CB 1.553 66 residues pruned to eliminate duplicates Z: 13 11.813 1.735 0.707 0.833 1.000 0.833 CB 0.864 13 residues pruned to eliminate duplicates Z: 10 13.242 1.734 0.532 0.883 1.000 0.889 CB 1.201 9 residues pruned to eliminate duplicates Z: 11 11.812 1.647 0.551 0.907 1.000 0.900 CB 1.039 11 residues pruned to eliminate duplicates Z: 12 14.775 1.908 0.476 0.895 1.000 0.545 CB 1.133 12 residues pruned to eliminate duplicates Z: 8 5.592 1.554 0.415 0.693 0.714 0.714 CB 1.127 Z: 17 25.621 2.099 0.421 0.930 1.000 0.938 CB 1.501 17 residues pruned to eliminate duplicates Z: 15 22.901 1.885 0.947 0.778 0.929 0.571 CA 1.406 15 residues pruned to eliminate duplicates Z: 19 24.613 1.892 0.696 0.841 0.889 0.667 CB 1.517 18 residues pruned to eliminate duplicates Z: 29 28.678 2.125 0.629 0.598 0.929 0.536 CB 1.536 29 residues pruned to eliminate duplicates Z: 14 16.097 1.830 0.543 0.881 0.923 0.692 CB 1.240 14 residues pruned to eliminate duplicates Z: 10 13.529 1.681 0.590 0.922 1.000 1.000 CA 1.187 11 residues pruned to eliminate duplicates Z: 8 10.301 1.747 0.377 0.803 1.000 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 14 16.278 1.849 0.396 0.928 1.000 0.923 CB 1.224 14 residues pruned to eliminate duplicates Z: 35 28.173 2.216 0.387 0.589 0.912 0.676 CA 1.582 35 residues pruned to eliminate duplicates Z: 14 15.304 1.777 0.613 0.861 0.923 0.538 CB 1.179 14 residues pruned to eliminate duplicates Z: 7 6.289 1.616 0.056 0.823 1.000 0.833 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 3.149 1.548 0.275 0.403 0.800 0.400 CA 0.987 Z: 12 23.860 1.952 0.743 0.938 1.000 0.909 CA 1.471 12 residues pruned to eliminate duplicates Z: 14 13.554 1.634 0.549 0.848 1.000 0.692 CB 1.101 13 residues pruned to eliminate duplicates Z: 14 10.588 1.600 0.211 0.883 1.000 0.923 CB 1.096 14 residues pruned to eliminate duplicates Z: 13 13.875 1.668 0.601 0.851 1.000 0.833 CB 1.110 13 residues pruned to eliminate duplicates Z: 9 16.792 2.067 0.580 0.811 1.000 0.875 CA 1.387 9 residues pruned to eliminate duplicates Z: 7 3.459 1.584 0.594 0.459 0.667 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 14 11.822 1.688 0.859 0.520 0.769 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 12 14.331 1.869 0.618 0.862 1.000 0.636 CB 1.049 12 residues pruned to eliminate duplicates Z: 17 37.969 2.251 0.797 0.915 1.000 0.750 CB 1.658 18 residues pruned to eliminate duplicates Z: 10 6.852 1.536 0.719 0.844 0.778 0.556 CB 0.828 10 residues pruned to eliminate duplicates Z: 7 5.003 1.271 0.813 0.693 0.833 0.500 O 0.892 Z: 21 25.415 1.925 0.961 0.715 0.900 0.400 CB 1.377 21 residues pruned to eliminate duplicates Z: 10 9.806 1.748 0.662 0.525 0.889 0.556 CB 1.235 Z: 10 7.076 2.073 0.367 0.596 0.778 0.333 CB 0.977 10 residues pruned to eliminate duplicates Z: 11 10.962 1.595 0.364 0.847 1.000 0.800 CA 1.182 8 residues pruned to eliminate duplicates Z: 18 46.835 2.240 1.312 0.943 1.000 0.765 CA 1.520 18 residues pruned to eliminate duplicates Z: 15 23.279 1.931 0.535 0.894 1.000 0.929 CB 1.506 25 residues pruned to eliminate duplicates Z: 12 14.372 1.839 0.640 0.838 1.000 0.727 CB 1.074 12 residues pruned to eliminate duplicates Z: 10 16.719 1.850 0.636 0.914 0.889 0.556 CB 1.465 10 residues pruned to eliminate duplicates Z: 11 10.532 1.665 0.561 0.878 1.000 0.900 CB 0.930 11 residues pruned to eliminate duplicates Z: 12 8.771 1.562 0.490 0.788 0.909 0.636 CB 0.970 12 residues pruned to eliminate duplicates Z: 11 16.140 1.795 0.583 0.873 0.900 0.800 CA 1.454 11 residues pruned to eliminate duplicates Z: 43 28.315 2.052 0.583 0.558 0.881 0.571 CB 1.443 43 residues pruned to eliminate duplicates Z: 12 20.372 2.052 0.373 0.860 1.000 0.636 CB 1.602 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 24.888 2.057 0.577 0.912 0.941 0.824 CB 1.400 18 residues pruned to eliminate duplicates Z: 52 50.126 2.072 0.884 0.794 0.941 0.667 CB 1.476 52 residues pruned to eliminate duplicates Z: 17 35.361 2.137 0.866 0.935 1.000 0.812 CB 1.545 17 residues pruned to eliminate duplicates Z: 17 39.372 2.143 1.166 0.930 1.000 0.625 CB 1.483 16 residues pruned to eliminate duplicates Z: 17 31.142 2.124 0.829 0.913 0.938 0.750 CB 1.513 17 residues pruned to eliminate duplicates Z: 16 41.761 2.215 1.077 0.943 1.000 0.733 CB 1.624 16 residues pruned to eliminate duplicates Z: 51 54.842 2.102 0.920 0.821 0.960 0.680 CB 1.516 52 residues pruned to eliminate duplicates Z: 16 40.762 2.196 1.132 0.950 1.000 0.867 CB 1.551 16 residues pruned to eliminate duplicates Z: 17 32.812 2.138 0.939 0.905 0.938 0.688 CB 1.503 17 residues pruned to eliminate duplicates Z: 16 40.563 2.218 1.069 0.940 1.000 0.800 CB 1.585 16 residues pruned to eliminate duplicates Z: 18 32.674 2.050 0.976 0.885 0.941 0.765 CB 1.500 18 residues pruned to eliminate duplicates Z: 16 42.379 2.219 1.148 0.944 1.000 0.867 CB 1.590 16 residues pruned to eliminate duplicates Z: 17 39.118 2.166 1.105 0.942 1.000 0.562 CB 1.488 17 residues pruned to eliminate duplicates Z: 19 39.233 2.172 1.185 0.845 0.944 0.667 CA 1.533 20 residues pruned to eliminate duplicates Z: 18 44.208 2.233 1.164 0.927 1.000 0.765 CA 1.555 18 residues pruned to eliminate duplicates Z: 19 34.326 2.146 1.217 0.839 0.889 0.833 CA 1.429 19 residues pruned to eliminate duplicates Z: 19 34.586 2.158 1.100 0.828 0.944 0.667 CA 1.434 19 residues pruned to eliminate duplicates Z: 18 39.558 2.234 1.194 0.892 0.941 0.706 CA 1.494 18 residues pruned to eliminate duplicates Z: 18 43.718 2.247 1.184 0.891 1.000 0.588 CA 1.553 18 residues pruned to eliminate duplicates Z: 34 38.130 2.041 0.775 0.772 0.970 0.667 CB 1.485 30 residues pruned to eliminate duplicates Z: 17 40.055 2.234 1.065 0.922 0.938 0.688 CA 1.628 17 residues pruned to eliminate duplicates Z: 19 34.623 2.164 1.026 0.850 0.889 0.389 CA 1.552 19 residues pruned to eliminate duplicates Z: 17 48.014 2.323 1.233 0.925 1.000 0.562 CA 1.624 17 residues pruned to eliminate duplicates Z: 19 38.530 2.135 1.100 0.890 1.000 0.500 CA 1.457 19 residues pruned to eliminate duplicates Z: 18 41.693 2.255 1.114 0.875 1.000 0.765 CA 1.542 18 residues pruned to eliminate duplicates Z: 18 42.276 2.232 1.140 0.879 1.000 0.647 CA 1.557 18 residues pruned to eliminate duplicates Z: 18 44.252 2.234 1.182 0.939 1.000 0.765 CA 1.530 17 residues pruned to eliminate duplicates Z: 18 39.454 2.238 1.077 0.874 1.000 0.588 CA 1.498 18 residues pruned to eliminate duplicates Z: 36 35.610 1.994 0.770 0.760 0.943 0.571 CB 1.435 36 residues pruned to eliminate duplicates Z: 49 33.260 2.004 0.625 0.634 0.917 0.604 CB 1.418 49 residues pruned to eliminate duplicates Z: 46 32.844 2.029 0.598 0.604 0.889 0.622 CB 1.540 46 residues pruned to eliminate duplicates Z: 14 22.430 1.966 0.441 0.885 1.000 0.846 CA 1.586 14 residues pruned to eliminate duplicates Z: 43 31.564 2.079 0.618 0.574 0.881 0.571 CB 1.530 43 residues pruned to eliminate duplicates Z: 46 28.189 2.006 0.531 0.530 0.889 0.622 CB 1.494 46 residues pruned to eliminate duplicates Z: 39 29.635 2.091 0.534 0.545 0.895 0.553 CB 1.602 39 residues pruned to eliminate duplicates Z: 47 36.625 2.044 0.646 0.619 0.957 0.587 CB 1.499 47 residues pruned to eliminate duplicates Z: 20 24.906 1.993 0.630 0.724 1.000 0.632 CB 1.438 20 residues pruned to eliminate duplicates Z: 44 29.719 2.019 0.563 0.587 0.907 0.558 CB 1.457 44 residues pruned to eliminate duplicates Z: 47 37.510 2.060 0.668 0.641 0.957 0.609 CB 1.475 47 residues pruned to eliminate duplicates Z: 14 24.313 1.964 0.538 0.876 1.000 0.615 CA 1.622 14 residues pruned to eliminate duplicates Z: 47 32.916 2.022 0.627 0.604 0.913 0.652 CB 1.463 47 residues pruned to eliminate duplicates Z: 15 22.967 1.894 0.697 0.866 0.929 0.857 CA 1.506 15 residues pruned to eliminate duplicates Z: 21 16.532 1.932 0.308 0.678 0.950 0.550 CB 1.307 21 residues pruned to eliminate duplicates Z: 43 31.949 2.070 0.605 0.584 0.905 0.524 CB 1.513 43 residues pruned to eliminate duplicates Z: 33 22.166 2.012 0.571 0.546 0.875 0.469 CB 1.354 33 residues pruned to eliminate duplicates Z: 48 30.191 2.031 0.572 0.572 0.851 0.638 CB 1.513 48 residues pruned to eliminate duplicates Z: 43 31.455 2.072 0.565 0.574 0.929 0.571 CB 1.501 43 residues pruned to eliminate duplicates Z: 29 20.852 2.043 0.476 0.491 0.857 0.679 CB 1.540 29 residues pruned to eliminate duplicates Z: 43 29.346 2.036 0.460 0.567 0.905 0.619 CB 1.577 43 residues pruned to eliminate duplicates Z: 20 19.811 2.195 0.550 0.447 0.789 0.579 CB 1.786 20 residues pruned to eliminate duplicates Z: 32 22.931 2.023 0.690 0.540 0.806 0.710 CB 1.437 32 residues pruned to eliminate duplicates Z: 29 23.546 2.065 0.453 0.520 0.929 0.750 CB 1.565 29 residues pruned to eliminate duplicates Z: 46 30.035 1.993 0.565 0.541 0.933 0.733 CB 1.477 46 residues pruned to eliminate duplicates Z: 33 22.899 2.007 0.584 0.536 0.844 0.500 CB 1.457 33 residues pruned to eliminate duplicates Z: 29 20.048 2.031 0.507 0.479 0.857 0.607 CB 1.475 29 residues pruned to eliminate duplicates Z: 48 33.112 2.043 0.602 0.626 0.936 0.574 CB 1.400 48 residues pruned to eliminate duplicates Z: 48 34.463 2.024 0.647 0.619 0.915 0.638 CB 1.473 48 residues pruned to eliminate duplicates Z: 29 29.079 2.068 0.666 0.559 0.964 0.607 CB 1.563 29 residues pruned to eliminate duplicates Z: 45 27.389 1.971 0.709 0.511 0.864 0.568 CB 1.404 45 residues pruned to eliminate duplicates Z: 45 28.701 1.997 0.645 0.574 0.886 0.659 CB 1.384 45 residues pruned to eliminate duplicates Z: 16 9.033 1.772 0.408 0.458 0.867 0.533 CB 1.126 16 residues pruned to eliminate duplicates Z: 43 33.069 2.064 0.612 0.590 0.929 0.595 CB 1.516 43 residues pruned to eliminate duplicates Z: 46 33.192 1.996 0.601 0.575 0.978 0.600 CB 1.473 46 residues pruned to eliminate duplicates Z: 21 14.249 1.929 0.624 0.505 0.850 0.550 CB 1.190 21 residues pruned to eliminate duplicates Z: 23 14.757 1.777 0.687 0.601 0.773 0.545 CB 1.234 23 residues pruned to eliminate duplicates Z: 30 21.375 2.009 0.586 0.457 0.862 0.621 CB 1.510 30 residues pruned to eliminate duplicates Z: 46 32.718 2.005 0.625 0.554 0.956 0.667 CB 1.486 46 residues pruned to eliminate duplicates Z: 16 14.881 1.812 0.492 0.534 0.933 0.600 CB 1.473 16 residues pruned to eliminate duplicates Z: 30 28.537 2.022 0.740 0.612 0.931 0.655 CB 1.455 30 residues pruned to eliminate duplicates Z: 13 11.759 1.733 0.514 0.876 1.000 0.917 CB 0.940 13 residues pruned to eliminate duplicates Z: 48 32.894 2.045 0.533 0.638 0.915 0.681 CB 1.470 48 residues pruned to eliminate duplicates Z: 47 34.307 2.041 0.573 0.646 0.913 0.739 CB 1.505 47 residues pruned to eliminate duplicates Z: 17 13.661 1.859 0.395 0.689 0.938 0.688 CB 1.182 16 residues pruned to eliminate duplicates Z: 15 10.954 1.692 0.533 0.808 0.929 0.786 CB 0.929 15 residues pruned to eliminate duplicates Z: 12 14.527 1.849 0.584 0.857 1.000 0.818 CB 1.102 13 residues pruned to eliminate duplicates Z: 19 28.553 2.129 0.388 0.930 1.000 0.833 CA 1.593 19 residues pruned to eliminate duplicates Z: 37 30.386 2.037 0.564 0.739 0.833 0.694 CB 1.539 37 residues pruned to eliminate duplicates Z: 35 33.393 2.000 0.658 0.765 0.882 0.706 CB 1.547 35 residues pruned to eliminate duplicates Z: 37 37.639 2.011 0.687 0.766 0.944 0.611 CB 1.546 37 residues pruned to eliminate duplicates Z: 34 37.908 2.094 0.626 0.829 0.939 0.697 CB 1.552 34 residues pruned to eliminate duplicates Z: 36 37.154 2.023 0.774 0.802 0.886 0.714 CB 1.518 36 residues pruned to eliminate duplicates Z: 34 36.336 2.084 0.578 0.820 0.939 0.667 CB 1.551 34 residues pruned to eliminate duplicates Z: 33 39.515 2.111 0.647 0.832 0.938 0.750 CB 1.608 33 residues pruned to eliminate duplicates Z: 34 40.936 2.089 0.775 0.799 0.939 0.727 CB 1.575 34 residues pruned to eliminate duplicates Z: 17 36.728 2.161 0.774 0.946 1.000 0.938 CB 1.656 17 residues pruned to eliminate duplicates Z: 44 34.192 2.047 0.607 0.725 0.907 0.628 CB 1.427 44 residues pruned to eliminate duplicates Z: 34 39.711 2.093 0.756 0.817 0.939 0.667 CB 1.521 34 residues pruned to eliminate duplicates Z: 34 37.490 2.068 0.805 0.810 0.909 0.667 CB 1.468 34 residues pruned to eliminate duplicates Z: 37 37.125 2.041 0.785 0.789 0.944 0.639 CB 1.396 37 residues pruned to eliminate duplicates Z: 19 36.938 2.116 0.969 0.900 1.000 0.778 CB 1.492 19 residues pruned to eliminate duplicates Z: 18 42.562 2.173 1.014 0.960 1.000 0.706 CB 1.616 18 residues pruned to eliminate duplicates Z: 61 23.731 1.725 0.536 0.601 0.867 0.467 CB 1.212 59 residues pruned to eliminate duplicates Z: 15 17.142 1.845 0.408 0.906 1.000 0.786 CB 1.254 14 residues pruned to eliminate duplicates Z: 14 20.217 1.884 0.674 0.933 1.000 0.769 CB 1.241 15 residues pruned to eliminate duplicates Z: 13 19.747 1.929 0.598 0.923 1.000 0.750 CB 1.299 13 residues pruned to eliminate duplicates Z: 19 14.716 1.819 0.468 0.755 0.944 0.667 CB 1.095 19 residues pruned to eliminate duplicates Z: 21 15.931 1.750 0.606 0.635 0.900 0.650 CB 1.241 14 residues pruned to eliminate duplicates Z: 15 20.471 1.847 0.707 0.931 1.000 0.643 CB 1.213 15 residues pruned to eliminate duplicates Z: 36 24.418 1.789 0.725 0.652 0.857 0.571 CB 1.355 42 residues pruned to eliminate duplicates Z: 14 22.452 1.888 0.830 0.933 1.000 0.769 CB 1.257 15 residues pruned to eliminate duplicates Z: 11 22.738 1.969 0.935 0.920 1.000 0.900 CB 1.329 11 residues pruned to eliminate duplicates Z: 26 15.336 1.757 0.510 0.625 0.920 0.600 CB 1.117 28 residues pruned to eliminate duplicates Z: 13 19.972 1.886 0.745 0.919 1.000 0.750 CB 1.235 13 residues pruned to eliminate duplicates Z: 15 19.840 1.834 0.782 0.838 0.929 0.571 CB 1.307 15 residues pruned to eliminate duplicates Z: 24 15.044 1.797 0.676 0.677 0.870 0.522 CB 1.018 24 residues pruned to eliminate duplicates Z: 10 4.093 1.683 0.426 0.532 0.778 0.333 CB 0.708 10 residues pruned to eliminate duplicates Z: 6 2.317 1.438 0.039 0.369 0.800 0.200 CA 0.997 6 residues pruned to eliminate duplicates Z: 8 2.437 1.705 0.195 0.454 0.714 0.429 CB 0.663 8 residues pruned to eliminate duplicates Z: 14 3.679 1.508 0.399 0.286 0.692 0.308 CB 0.889 10 residues pruned to eliminate duplicates Z: 7 6.978 1.610 0.451 0.879 1.000 0.667 CB 0.885 7 residues pruned to eliminate duplicates Z: 10 16.429 1.914 0.762 0.626 0.889 0.778 CA 1.622 10 residues pruned to eliminate duplicates Z: 9 7.199 1.969 0.788 0.183 0.750 0.500 CB 1.411 9 residues pruned to eliminate duplicates Z: 13 13.765 1.761 0.945 0.487 0.833 0.500 N 1.410 13 residues pruned to eliminate duplicates Z: 9 13.957 1.987 1.012 0.622 0.750 0.750 N 1.467 9 residues pruned to eliminate duplicates Z: 7 23.496 2.177 1.164 0.699 1.000 0.833 CA 1.698 7 residues pruned to eliminate duplicates Z: 10 12.884 1.808 0.999 0.553 0.778 0.667 N 1.451 10 residues pruned to eliminate duplicates Z: 34 32.134 2.282 0.524 0.595 0.909 0.636 CB 1.616 34 residues pruned to eliminate duplicates Z: 75 44.776 2.138 0.592 0.594 0.919 0.595 CB 1.521 75 residues pruned to eliminate duplicates Z: 75 47.517 2.163 0.623 0.588 0.932 0.595 CB 1.551 76 residues pruned to eliminate duplicates Z: 18 36.489 2.334 0.791 0.859 1.000 0.588 CB 1.559 17 residues pruned to eliminate duplicates Z: 19 34.854 2.244 0.816 0.839 1.000 0.667 CB 1.506 19 residues pruned to eliminate duplicates Z: 31 35.164 2.358 0.462 0.651 0.933 0.533 CB 1.733 31 residues pruned to eliminate duplicates Z: 31 38.072 2.376 0.524 0.667 0.933 0.667 CB 1.762 31 residues pruned to eliminate duplicates Z: 18 27.436 2.424 0.498 0.746 0.824 0.588 CB 1.787 18 residues pruned to eliminate duplicates Z: 34 35.552 2.306 0.676 0.574 0.879 0.455 CA 1.696 34 residues pruned to eliminate duplicates Z: 31 35.694 2.364 0.508 0.641 0.933 0.733 CA 1.716 31 residues pruned to eliminate duplicates Z: 32 32.312 2.316 0.511 0.633 0.871 0.677 CA 1.680 32 residues pruned to eliminate duplicates Z: 31 37.241 2.374 0.504 0.657 0.967 0.700 CA 1.703 31 residues pruned to eliminate duplicates Z: 30 32.121 2.364 0.418 0.629 0.966 0.621 CA 1.632 30 residues pruned to eliminate duplicates Z: 80 45.712 2.121 0.559 0.593 0.937 0.646 CB 1.519 80 residues pruned to eliminate duplicates Z: 36 29.856 2.230 0.417 0.567 0.914 0.657 CB 1.638 36 residues pruned to eliminate duplicates Z: 32 32.133 2.339 0.413 0.659 0.903 0.613 CA 1.668 32 residues pruned to eliminate duplicates Z: 36 31.480 2.181 0.559 0.560 0.886 0.543 CA 1.667 36 residues pruned to eliminate duplicates Z: 34 28.342 2.254 0.422 0.573 0.909 0.606 CA 1.578 34 residues pruned to eliminate duplicates Z: 31 31.161 2.360 0.421 0.635 0.900 0.633 CA 1.661 31 residues pruned to eliminate duplicates Z: 38 30.131 2.198 0.549 0.561 0.865 0.622 CA 1.586 38 residues pruned to eliminate duplicates Z: 33 29.948 2.271 0.373 0.590 0.938 0.594 CA 1.661 33 residues pruned to eliminate duplicates Z: 80 49.076 2.118 0.583 0.622 0.949 0.684 CB 1.546 80 residues pruned to eliminate duplicates Z: 35 29.199 2.260 0.446 0.546 0.912 0.647 CA 1.607 35 residues pruned to eliminate duplicates Z: 24 15.371 1.930 0.682 0.339 0.870 0.478 CA 1.353 24 residues pruned to eliminate duplicates Z: 46 40.461 2.210 0.620 0.623 0.933 0.600 CA 1.608 46 residues pruned to eliminate duplicates Z: 36 31.591 2.239 0.537 0.582 0.914 0.657 CA 1.569 36 residues pruned to eliminate duplicates Z: 16 16.914 2.182 0.591 0.433 0.867 0.533 CA 1.555 16 residues pruned to eliminate duplicates Z: 30 38.062 2.365 0.688 0.667 0.931 0.793 CA 1.630 31 residues pruned to eliminate duplicates Z: 16 21.607 1.942 0.477 0.788 1.000 0.733 CB 1.510 16 residues pruned to eliminate duplicates Z: 34 40.282 2.106 0.658 0.828 0.970 0.697 CB 1.559 34 residues pruned to eliminate duplicates Z: 51 54.140 2.118 0.755 0.814 0.980 0.720 CB 1.600 51 residues pruned to eliminate duplicates Z: 17 20.190 1.830 0.566 0.794 0.938 0.562 CA 1.452 17 residues pruned to eliminate duplicates Z: 33 43.366 2.100 0.918 0.819 0.938 0.719 CB 1.539 33 residues pruned to eliminate duplicates Z: 39 41.495 2.034 0.859 0.750 0.947 0.737 CB 1.503 39 residues pruned to eliminate duplicates Z: 36 33.109 2.013 0.759 0.724 0.914 0.571 CB 1.412 36 residues pruned to eliminate duplicates Z: 36 40.185 2.020 0.786 0.786 0.971 0.629 CB 1.507 35 residues pruned to eliminate duplicates Z: 17 22.364 1.809 0.961 0.833 0.875 0.500 CA 1.351 17 residues pruned to eliminate duplicates Z: 34 43.698 2.074 0.871 0.815 0.970 0.394 CB 1.537 34 residues pruned to eliminate duplicates Z: 34 47.723 2.092 0.932 0.830 1.000 0.667 CB 1.546 34 residues pruned to eliminate duplicates Z: 54 49.758 2.027 0.809 0.792 0.943 0.623 CB 1.529 54 residues pruned to eliminate duplicates Z: 33 46.638 2.121 0.900 0.835 0.969 0.625 CB 1.582 33 residues pruned to eliminate duplicates Z: 21 26.168 1.962 0.750 0.708 0.950 0.500 CB 1.485 21 residues pruned to eliminate duplicates Z: 14 16.772 1.942 0.570 0.768 0.923 0.846 CB 1.304 14 residues pruned to eliminate duplicates Z: 17 12.375 1.847 0.562 0.734 0.875 0.812 CB 0.994 17 residues pruned to eliminate duplicates Z: 17 15.459 1.849 0.638 0.723 0.938 0.750 CB 1.113 17 residues pruned to eliminate duplicates Z: 17 13.735 1.822 0.467 0.713 1.000 0.562 CB 1.060 17 residues pruned to eliminate duplicates Z: 15 12.142 1.880 0.495 0.702 0.857 0.500 CB 1.121 15 residues pruned to eliminate duplicates Z: 14 17.338 1.924 0.519 0.793 1.000 0.846 CB 1.273 14 residues pruned to eliminate duplicates Z: 16 17.477 1.864 0.596 0.727 1.000 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 17 17.376 1.861 0.628 0.726 1.000 0.875 CB 1.170 17 residues pruned to eliminate duplicates Z: 17 15.436 1.826 0.609 0.719 0.938 0.812 CB 1.150 17 residues pruned to eliminate duplicates Z: 13 15.580 1.947 0.419 0.829 0.917 0.917 CB 1.337 13 residues pruned to eliminate duplicates Z: 16 15.869 1.850 0.405 0.767 1.000 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 14 17.184 1.861 0.581 0.872 1.000 0.769 CB 1.181 14 residues pruned to eliminate duplicates Z: 20 12.016 1.728 0.463 0.698 0.895 0.579 CB 1.017 20 residues pruned to eliminate duplicates Z: 14 8.381 1.579 0.437 0.631 0.923 0.538 CB 0.981 14 residues pruned to eliminate duplicates Z: 33 13.979 1.701 0.264 0.640 0.875 0.500 CB 1.152 33 residues pruned to eliminate duplicates Z: 26 12.755 1.695 0.404 0.597 0.920 0.600 CB 1.062 26 residues pruned to eliminate duplicates Z: 19 12.855 1.693 0.568 0.664 0.944 0.500 CB 1.038 19 residues pruned to eliminate duplicates Z: 25 8.344 1.619 0.381 0.544 0.708 0.500 CB 1.030 25 residues pruned to eliminate duplicates Z: 24 10.710 1.638 0.480 0.501 0.783 0.435 CB 1.176 24 residues pruned to eliminate duplicates Z: 11 7.461 1.674 0.539 0.690 0.800 0.500 CB 0.962 11 residues pruned to eliminate duplicates Z: 18 9.558 1.667 0.343 0.686 0.882 0.471 CB 0.989 18 residues pruned to eliminate duplicates Z: 14 6.803 1.694 0.294 0.623 0.769 0.538 CB 0.997 14 residues pruned to eliminate duplicates Z: 23 11.263 1.741 0.307 0.633 0.773 0.636 CB 1.206 23 residues pruned to eliminate duplicates Z: 23 14.157 1.714 0.388 0.674 0.909 0.591 CB 1.189 23 residues pruned to eliminate duplicates Z: 13 6.686 1.691 0.263 0.512 0.750 0.583 CB 1.191 13 residues pruned to eliminate duplicates Z: 17 10.163 1.715 0.221 0.668 0.938 0.750 CB 1.108 17 residues pruned to eliminate duplicates Z: 16 9.604 1.667 0.340 0.681 0.867 0.733 CB 1.085 16 residues pruned to eliminate duplicates Z: 22 12.248 1.712 0.322 0.623 0.905 0.571 CB 1.162 22 residues pruned to eliminate duplicates Z: 22 10.282 1.640 0.244 0.598 0.952 0.476 CB 1.051 22 residues pruned to eliminate duplicates Z: 19 9.339 1.581 0.396 0.630 0.833 0.611 CB 1.059 19 residues pruned to eliminate duplicates Z: 13 8.540 1.640 0.671 0.502 0.750 0.417 CB 1.197 13 residues pruned to eliminate duplicates Z: 13 6.886 1.696 0.280 0.583 0.833 0.417 CB 1.014 13 residues pruned to eliminate duplicates Z: 18 10.569 1.652 0.367 0.629 0.824 0.294 CB 1.221 18 residues pruned to eliminate duplicates Z: 27 12.576 1.702 0.348 0.645 0.885 0.423 CB 1.061 27 residues pruned to eliminate duplicates Z: 38 19.827 1.718 0.516 0.678 0.892 0.459 CB 1.191 38 residues pruned to eliminate duplicates Z: 32 16.466 1.736 0.421 0.690 0.806 0.548 CB 1.250 32 residues pruned to eliminate duplicates Z: 13 8.292 1.649 0.405 0.513 0.750 0.333 CB 1.359 13 residues pruned to eliminate duplicates Z: 31 15.440 1.742 0.426 0.628 0.833 0.467 CB 1.207 31 residues pruned to eliminate duplicates Z: 19 9.539 1.770 0.265 0.580 0.778 0.278 CB 1.196 19 residues pruned to eliminate duplicates Z: 32 13.466 1.676 0.398 0.629 0.839 0.548 CB 1.090 32 residues pruned to eliminate duplicates Z: 29 13.530 1.715 0.319 0.567 0.786 0.500 CB 1.348 29 residues pruned to eliminate duplicates Z: 22 15.150 1.787 0.373 0.651 0.905 0.476 CB 1.295 22 residues pruned to eliminate duplicates Z: 38 19.747 1.743 0.466 0.692 0.865 0.541 CB 1.233 38 residues pruned to eliminate duplicates Z: 20 12.267 1.674 0.346 0.598 0.895 0.526 CB 1.271 20 residues pruned to eliminate duplicates Z: 32 19.843 1.712 0.551 0.691 0.871 0.548 CB 1.294 32 residues pruned to eliminate duplicates Z: 24 16.418 1.750 0.440 0.732 0.870 0.391 CB 1.267 24 residues pruned to eliminate duplicates Z: 30 14.327 1.789 0.412 0.552 0.897 0.621 CB 1.117 32 residues pruned to eliminate duplicates Z: 11 9.938 1.626 0.470 0.828 0.900 0.800 CB 1.100 11 residues pruned to eliminate duplicates Z: 18 8.166 1.655 0.298 0.594 0.824 0.588 CB 1.024 18 residues pruned to eliminate duplicates Z: 23 15.828 1.734 0.430 0.787 1.000 0.773 CB 1.057 23 residues pruned to eliminate duplicates Z: 11 9.255 1.554 0.492 0.813 0.900 0.700 CA 1.068 11 residues pruned to eliminate duplicates Z: 14 10.663 1.564 0.431 0.657 1.000 0.692 CB 1.142 12 residues pruned to eliminate duplicates Z: 10 12.881 1.662 0.633 0.856 1.000 0.778 CA 1.166 10 residues pruned to eliminate duplicates Z: 28 19.042 1.832 0.488 0.558 0.926 0.593 CA 1.372 28 residues pruned to eliminate duplicates Z: 12 9.522 1.710 0.466 0.612 0.909 0.818 CB 1.133 12 residues pruned to eliminate duplicates Z: 11 11.676 1.690 0.718 0.688 1.000 0.700 CB 1.070 9 residues pruned to eliminate duplicates Z: 10 11.571 1.694 0.740 0.839 1.000 0.667 CB 0.977 10 residues pruned to eliminate duplicates Z: 11 10.970 1.641 0.596 0.690 0.900 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 7 9.087 1.888 0.494 0.570 0.833 0.667 N 1.476 Z: 7 4.864 1.567 0.991 0.267 0.667 0.333 N 1.245 7 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 7 B: 35 C: 79 D: 13 E: 114 CC for partial structure against native data = 38.70 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.457, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.785 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1365 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 31.811 2.307 0.612 0.781 0.944 0.500 CB 1.666 B: 14 26.690 2.244 0.562 0.813 1.000 0.538 CA 1.608 15 residues pruned to eliminate duplicates C: 55 36.410 2.070 0.510 0.540 0.981 0.667 CB 1.554 D: 17 38.490 2.477 0.578 0.803 1.000 0.500 CB 1.888 17 residues pruned to eliminate duplicates E: 18 39.449 2.296 0.783 0.859 0.941 0.412 CB 1.827 18 residues pruned to eliminate duplicates F: 18 30.326 2.139 0.536 0.948 1.000 0.706 CB 1.546 G: 47 34.669 2.031 0.625 0.632 0.957 0.674 CB 1.431 42 residues pruned to eliminate duplicates H: 18 30.597 2.120 0.634 0.912 0.941 0.882 CB 1.612 17 residues pruned to eliminate duplicates I: 17 29.327 2.394 0.567 0.827 0.875 0.500 CB 1.683 17 residues pruned to eliminate duplicates J: 9 14.362 2.024 0.839 0.557 0.750 0.625 N 1.720 K: 46 35.502 2.023 0.658 0.675 0.956 0.689 CB 1.405 46 residues pruned to eliminate duplicates L: 16 17.423 2.161 0.557 0.489 0.867 0.533 CB 1.560 13 residues pruned to eliminate duplicates M: 17 42.569 2.284 1.074 0.930 1.000 0.875 CA 1.572 N: 16 30.990 2.168 0.672 0.933 1.000 0.467 CB 1.539 16 residues pruned to eliminate duplicates O: 18 44.565 2.263 1.178 0.925 1.000 0.941 CA 1.539 17 residues pruned to eliminate duplicates P: 17 37.571 2.147 0.963 0.939 1.000 0.562 CB 1.549 Q: 13 16.561 2.005 0.583 0.903 0.917 0.667 CB 1.171 13 residues pruned to eliminate duplicates R: 18 34.071 2.040 0.832 0.940 1.000 0.765 CB 1.536 18 residues pruned to eliminate duplicates S: 15 18.800 2.051 0.497 0.718 0.929 0.571 CA 1.448 15 residues pruned to eliminate duplicates T: 20 31.690 2.211 0.552 0.841 1.000 0.789 CB 1.580 20 residues pruned to eliminate duplicates U: 18 35.032 2.377 0.589 0.827 1.000 0.765 CB 1.694 18 residues pruned to eliminate duplicates V: 17 37.339 2.148 1.002 0.948 1.000 0.750 CB 1.500 17 residues pruned to eliminate duplicates W: 18 38.106 2.239 0.914 0.936 1.000 0.882 CA 1.502 18 residues pruned to eliminate duplicates X: 19 37.250 2.127 1.095 0.853 1.000 0.556 CA 1.457 19 residues pruned to eliminate duplicates Y: 17 39.361 2.298 0.934 0.948 1.000 0.938 CA 1.529 17 residues pruned to eliminate duplicates Z: 14 14.863 1.913 0.600 0.834 0.846 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 17 35.187 2.152 0.917 0.934 1.000 0.688 CB 1.487 17 residues pruned to eliminate duplicates Z: 18 45.591 2.239 1.300 0.919 1.000 0.706 CA 1.514 18 residues pruned to eliminate duplicates Z: 17 34.901 2.383 0.527 0.830 1.000 0.875 CB 1.802 17 residues pruned to eliminate duplicates Z: 17 37.889 2.393 0.799 0.835 0.938 0.562 CB 1.758 17 residues pruned to eliminate duplicates Z: 17 43.095 2.252 1.132 0.936 1.000 0.750 CA 1.563 17 residues pruned to eliminate duplicates Z: 17 28.142 2.206 0.676 0.930 0.938 0.875 CA 1.420 17 residues pruned to eliminate duplicates Z: 17 41.556 2.279 1.198 0.948 0.938 0.688 CA 1.527 17 residues pruned to eliminate duplicates Z: 11 16.600 1.717 0.980 0.556 1.000 0.600 CA 1.463 9 residues pruned to eliminate duplicates Z: 19 31.836 2.304 0.524 0.758 1.000 0.500 CB 1.700 19 residues pruned to eliminate duplicates Z: 18 40.556 2.305 0.708 0.870 1.000 0.882 CB 1.824 17 residues pruned to eliminate duplicates Z: 14 20.205 1.947 0.586 0.852 0.923 0.692 CB 1.455 14 residues pruned to eliminate duplicates Z: 12 19.762 1.970 0.472 0.885 1.000 0.818 CB 1.484 12 residues pruned to eliminate duplicates Z: 9 12.835 1.898 0.791 0.640 0.875 0.500 CB 1.339 Z: 17 29.987 2.107 0.561 0.892 1.000 0.812 CB 1.637 17 residues pruned to eliminate duplicates Z: 30 27.580 2.050 0.625 0.620 0.931 0.483 CB 1.475 30 residues pruned to eliminate duplicates Z: 19 24.060 1.969 0.619 0.870 0.889 0.667 CB 1.460 18 residues pruned to eliminate duplicates Z: 18 40.268 2.243 1.066 0.919 1.000 0.941 CA 1.485 18 residues pruned to eliminate duplicates Z: 19 38.438 2.256 0.734 0.869 1.000 0.667 CA 1.692 19 residues pruned to eliminate duplicates Z: 18 49.708 2.237 1.349 0.924 1.000 0.765 CA 1.611 18 residues pruned to eliminate duplicates Z: 17 34.575 2.240 0.644 0.932 1.000 0.688 CB 1.640 17 residues pruned to eliminate duplicates Z: 14 18.775 1.926 0.380 0.858 1.000 0.692 CB 1.442 14 residues pruned to eliminate duplicates Z: 44 29.258 1.999 0.548 0.592 0.930 0.558 CB 1.420 44 residues pruned to eliminate duplicates Z: 14 16.087 1.919 0.239 0.918 1.000 0.923 CB 1.323 14 residues pruned to eliminate duplicates Z: 16 42.658 2.359 1.282 0.929 0.933 0.667 CA 1.534 16 residues pruned to eliminate duplicates Z: 30 24.326 2.058 0.495 0.523 0.966 0.621 CB 1.486 30 residues pruned to eliminate duplicates Z: 12 12.563 1.889 0.773 0.835 0.909 0.545 CB 0.932 12 residues pruned to eliminate duplicates Z: 9 14.390 2.005 0.896 0.540 0.750 0.625 N 1.717 9 residues pruned to eliminate duplicates Z: 17 32.357 2.300 0.669 0.862 0.875 0.688 CA 1.768 17 residues pruned to eliminate duplicates Z: 9 9.861 1.938 0.556 0.478 0.750 0.625 N 1.575 9 residues pruned to eliminate duplicates Z: 17 9.215 1.792 0.187 0.772 0.812 0.562 CB 1.048 Z: 18 37.658 2.098 0.910 0.943 1.000 0.706 CB 1.580 18 residues pruned to eliminate duplicates Z: 17 42.036 2.224 1.015 0.934 1.000 0.562 CB 1.635 18 residues pruned to eliminate duplicates Z: 17 34.155 2.229 0.932 0.916 0.938 0.750 CA 1.493 17 residues pruned to eliminate duplicates Z: 13 12.645 1.824 0.416 0.820 0.833 0.583 CB 1.285 13 residues pruned to eliminate duplicates Z: 18 39.426 2.186 1.050 0.902 1.000 0.706 CA 1.521 18 residues pruned to eliminate duplicates Z: 17 32.414 2.129 0.790 0.917 1.000 0.750 CB 1.500 17 residues pruned to eliminate duplicates Z: 56 40.164 2.021 0.624 0.609 0.945 0.636 CB 1.574 56 residues pruned to eliminate duplicates Z: 12 15.666 1.839 0.609 0.843 0.909 0.727 CB 1.307 Z: 18 34.537 2.126 0.783 0.939 1.000 0.706 CB 1.535 18 residues pruned to eliminate duplicates Z: 47 33.632 2.060 0.579 0.631 0.913 0.587 CB 1.475 47 residues pruned to eliminate duplicates Z: 16 26.102 2.055 0.435 0.886 1.000 0.867 CA 1.649 16 residues pruned to eliminate duplicates Z: 31 30.809 2.300 0.523 0.609 0.867 0.700 CA 1.671 33 residues pruned to eliminate duplicates Z: 34 24.745 2.026 0.595 0.563 0.879 0.485 CB 1.427 34 residues pruned to eliminate duplicates Z: 14 18.252 1.849 0.598 0.839 0.923 0.923 CB 1.386 Z: 14 19.454 1.856 0.706 0.909 0.923 0.692 CB 1.310 Z: 18 35.865 2.160 0.969 0.911 1.000 0.882 CA 1.449 18 residues pruned to eliminate duplicates Z: 18 27.012 2.260 0.672 0.777 0.941 0.647 CB 1.443 18 residues pruned to eliminate duplicates Z: 16 22.898 1.835 0.677 0.845 1.000 0.933 CB 1.429 17 residues pruned to eliminate duplicates Z: 17 26.472 2.087 0.545 0.919 1.000 0.750 CB 1.446 17 residues pruned to eliminate duplicates Z: 15 22.618 1.973 0.542 0.856 1.000 0.929 CA 1.465 16 residues pruned to eliminate duplicates Z: 52 49.453 2.114 0.613 0.822 0.980 0.745 CB 1.567 51 residues pruned to eliminate duplicates Z: 17 31.701 2.319 0.581 0.790 1.000 0.500 CB 1.675 17 residues pruned to eliminate duplicates Z: 17 32.657 2.238 0.860 0.924 1.000 0.875 CA 1.377 17 residues pruned to eliminate duplicates Z: 18 25.484 2.133 0.307 0.919 1.000 1.000 CB 1.562 18 residues pruned to eliminate duplicates Z: 37 19.470 1.984 0.236 0.565 0.889 0.500 CB 1.398 23 residues pruned to eliminate duplicates Z: 14 17.947 1.864 0.505 0.886 1.000 0.846 CB 1.280 15 residues pruned to eliminate duplicates Z: 25 15.542 1.632 0.595 0.834 0.917 0.583 CB 0.997 25 residues pruned to eliminate duplicates Z: 14 18.109 1.856 0.452 0.833 1.000 0.769 CA 1.397 14 residues pruned to eliminate duplicates Z: 14 12.938 1.744 0.233 0.818 1.000 0.615 CB 1.266 14 residues pruned to eliminate duplicates Z: 15 19.008 1.963 0.481 0.846 0.929 0.857 CB 1.398 15 residues pruned to eliminate duplicates Z: 16 40.119 2.238 1.102 0.928 1.000 0.400 CB 1.542 16 residues pruned to eliminate duplicates Z: 17 32.564 2.125 0.641 0.935 1.000 0.875 CA 1.627 17 residues pruned to eliminate duplicates Z: 15 25.917 2.015 0.786 0.837 1.000 0.714 CB 1.439 15 residues pruned to eliminate duplicates Z: 15 22.941 1.953 0.691 0.757 1.000 0.714 CA 1.477 15 residues pruned to eliminate duplicates Z: 13 17.445 1.906 0.450 0.913 1.000 0.750 CB 1.290 13 residues pruned to eliminate duplicates Z: 14 17.628 1.851 0.405 0.853 1.000 0.846 CA 1.389 14 residues pruned to eliminate duplicates Z: 14 15.977 1.814 0.275 0.869 1.000 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 14 15.139 1.761 0.618 0.827 1.000 0.615 CB 1.111 14 residues pruned to eliminate duplicates Z: 14 11.687 1.693 0.420 0.721 0.923 0.462 CB 1.196 14 residues pruned to eliminate duplicates Z: 6 2.464 1.897 -0.212 0.369 0.800 0.200 CB 1.060 Z: 15 15.251 1.827 0.504 0.798 0.857 0.714 CA 1.333 15 residues pruned to eliminate duplicates Z: 15 12.865 1.757 0.273 0.839 0.929 0.857 CB 1.236 15 residues pruned to eliminate duplicates Z: 10 8.983 1.557 0.500 0.821 0.889 0.778 CB 1.092 Z: 14 21.619 1.902 0.673 0.908 0.923 0.923 CB 1.449 14 residues pruned to eliminate duplicates Z: 12 14.902 1.784 0.670 0.867 0.909 0.818 CB 1.213 12 residues pruned to eliminate duplicates Z: 19 22.766 2.036 0.383 0.894 0.944 0.833 CB 1.447 19 residues pruned to eliminate duplicates Z: 11 15.829 1.874 0.587 0.854 0.800 0.700 CA 1.554 11 residues pruned to eliminate duplicates Z: 13 13.040 1.831 0.340 0.854 0.917 0.833 CB 1.237 13 residues pruned to eliminate duplicates Z: 18 28.111 2.084 0.688 0.920 0.941 0.882 CB 1.450 17 residues pruned to eliminate duplicates Z: 13 15.465 1.892 0.434 0.900 0.917 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 18 26.136 2.039 0.811 0.890 0.941 0.706 CB 1.312 18 residues pruned to eliminate duplicates Z: 17 26.662 2.196 0.392 0.925 0.938 0.750 CB 1.633 17 residues pruned to eliminate duplicates Z: 15 18.062 1.910 0.353 0.775 1.000 0.714 CA 1.465 15 residues pruned to eliminate duplicates Z: 18 46.168 2.211 1.314 0.929 1.000 0.588 CA 1.531 18 residues pruned to eliminate duplicates Z: 13 20.767 1.925 0.636 0.888 1.000 0.833 CB 1.372 13 residues pruned to eliminate duplicates Z: 10 11.385 1.697 0.522 0.870 1.000 1.000 CB 1.072 10 residues pruned to eliminate duplicates Z: 34 25.199 2.009 0.566 0.517 0.939 0.485 CB 1.460 34 residues pruned to eliminate duplicates Z: 18 28.033 2.048 0.668 0.900 1.000 0.588 CB 1.422 18 residues pruned to eliminate duplicates Z: 17 28.118 2.107 0.607 0.906 1.000 0.875 CB 1.477 17 residues pruned to eliminate duplicates Z: 86 41.779 2.090 0.430 0.569 0.918 0.600 CB 1.546 86 residues pruned to eliminate duplicates Z: 15 18.088 1.923 0.663 0.773 0.929 0.429 CB 1.279 15 residues pruned to eliminate duplicates Z: 10 18.299 1.881 0.959 0.897 0.889 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 16 15.839 1.801 0.375 0.807 1.000 0.667 CB 1.264 16 residues pruned to eliminate duplicates Z: 17 37.784 2.115 1.020 0.903 1.000 0.750 CB 1.576 18 residues pruned to eliminate duplicates Z: 17 31.999 2.059 0.939 0.912 0.938 0.375 CB 1.514 17 residues pruned to eliminate duplicates Z: 8 19.083 2.179 0.912 0.586 0.857 0.571 CA 1.861 9 residues pruned to eliminate duplicates Z: 11 20.328 1.927 0.581 0.889 1.000 0.800 CB 1.520 11 residues pruned to eliminate duplicates Z: 6 9.191 1.700 0.753 0.828 1.000 1.000 CB 1.039 Z: 13 18.890 1.862 0.721 0.932 1.000 0.917 CB 1.188 13 residues pruned to eliminate duplicates Z: 6 11.209 1.821 0.781 0.586 1.000 0.600 O 1.423 6 residues pruned to eliminate duplicates Z: 14 22.223 1.872 0.655 0.907 1.000 0.692 CA 1.413 14 residues pruned to eliminate duplicates Z: 13 12.009 1.791 0.138 0.941 1.000 1.000 CB 1.180 12 residues pruned to eliminate duplicates Z: 12 11.356 1.733 0.164 0.859 0.909 0.909 CB 1.373 12 residues pruned to eliminate duplicates Z: 19 36.021 2.204 0.758 0.887 0.944 0.833 CB 1.673 20 residues pruned to eliminate duplicates Z: 10 22.180 2.008 0.936 0.878 0.889 0.556 N 1.553 10 residues pruned to eliminate duplicates Z: 7 7.120 1.526 0.540 0.712 1.000 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 17 28.718 2.144 0.621 0.921 0.938 0.750 CB 1.551 17 residues pruned to eliminate duplicates Z: 8 5.799 1.479 0.190 0.749 1.000 0.714 CB 0.997 Z: 17 17.086 2.057 0.625 0.480 0.812 0.562 CB 1.604 17 residues pruned to eliminate duplicates Z: 50 30.153 2.000 0.548 0.586 0.918 0.592 CB 1.394 50 residues pruned to eliminate duplicates Z: 13 14.964 1.829 0.315 0.846 1.000 0.917 CB 1.334 13 residues pruned to eliminate duplicates Z: 8 9.030 1.573 0.674 0.860 1.000 0.857 CB 0.953 6 residues pruned to eliminate duplicates Z: 16 38.148 2.135 1.087 0.947 1.000 0.667 CB 1.527 16 residues pruned to eliminate duplicates Z: 45 24.592 1.917 0.384 0.556 0.909 0.568 CB 1.456 43 residues pruned to eliminate duplicates Z: 15 21.999 1.986 0.691 0.813 0.929 0.643 CB 1.437 15 residues pruned to eliminate duplicates Z: 13 12.759 1.849 0.293 0.819 0.917 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 13 20.389 1.936 0.615 0.914 1.000 0.583 CB 1.332 13 residues pruned to eliminate duplicates Z: 43 24.897 1.987 0.375 0.566 0.905 0.548 CB 1.459 43 residues pruned to eliminate duplicates Z: 59 32.417 2.038 0.466 0.499 0.914 0.569 CB 1.560 59 residues pruned to eliminate duplicates Z: 10 7.004 1.734 0.404 0.804 0.778 0.667 CB 0.946 Z: 13 15.540 1.908 0.498 0.877 0.833 0.500 CB 1.367 13 residues pruned to eliminate duplicates Z: 11 9.621 1.603 0.505 0.918 1.000 0.900 CB 0.889 11 residues pruned to eliminate duplicates Z: 13 13.147 1.850 0.298 0.868 0.917 0.833 CB 1.260 13 residues pruned to eliminate duplicates Z: 7 4.041 1.497 0.087 0.401 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 4.315 1.834 -0.005 0.656 0.800 0.800 CB 1.143 Z: 7 7.087 1.621 0.613 0.622 0.833 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 25 26.830 2.282 0.442 0.593 0.917 0.542 CA 1.661 25 residues pruned to eliminate duplicates Z: 11 14.350 1.854 0.829 0.519 0.900 0.700 CA 1.460 11 residues pruned to eliminate duplicates Z: 19 23.794 2.052 0.226 0.905 1.000 0.944 CA 1.587 19 residues pruned to eliminate duplicates Z: 13 19.551 1.874 0.505 0.872 1.000 0.500 CA 1.459 13 residues pruned to eliminate duplicates Z: 17 37.027 2.148 0.887 0.916 1.000 0.625 CB 1.613 17 residues pruned to eliminate duplicates Z: 18 39.404 2.153 1.105 0.907 1.000 0.765 CA 1.499 18 residues pruned to eliminate duplicates Z: 18 47.485 2.247 1.275 0.937 1.000 0.765 CA 1.567 18 residues pruned to eliminate duplicates Z: 15 22.906 1.987 0.685 0.843 0.929 0.714 CB 1.466 15 residues pruned to eliminate duplicates Z: 12 20.239 1.877 0.645 0.849 1.000 0.818 CB 1.464 12 residues pruned to eliminate duplicates Z: 16 12.753 1.757 0.504 0.695 0.867 0.667 CB 1.203 16 residues pruned to eliminate duplicates Z: 12 16.437 1.890 0.418 0.888 1.000 0.909 CB 1.332 12 residues pruned to eliminate duplicates Z: 19 28.126 2.331 0.357 0.751 1.000 0.722 CB 1.675 19 residues pruned to eliminate duplicates Z: 16 42.503 2.107 1.290 0.930 1.000 0.800 CB 1.590 16 residues pruned to eliminate duplicates Z: 11 10.468 1.640 0.549 0.805 0.900 0.800 CA 1.109 10 residues pruned to eliminate duplicates Z: 19 27.173 2.050 0.733 0.900 0.944 0.722 CB 1.364 19 residues pruned to eliminate duplicates Z: 26 22.563 2.059 0.604 0.428 0.920 0.360 CB 1.600 26 residues pruned to eliminate duplicates Z: 34 24.273 1.970 0.591 0.547 0.939 0.606 CB 1.371 34 residues pruned to eliminate duplicates Z: 20 20.306 1.963 0.529 0.536 0.895 0.684 CB 1.676 20 residues pruned to eliminate duplicates Z: 9 6.862 1.584 0.646 0.705 0.875 0.375 CB 0.883 9 residues pruned to eliminate duplicates Z: 8 17.422 1.978 1.109 0.732 0.857 0.857 CA 1.495 8 residues pruned to eliminate duplicates Z: 13 19.347 2.040 0.345 0.921 1.000 1.000 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 9.128 1.731 0.637 0.700 0.889 0.222 CB 1.007 10 residues pruned to eliminate duplicates Z: 6 3.959 1.533 0.507 0.739 0.600 0.400 CB 1.031 Z: 6 3.932 1.529 0.297 0.610 1.000 0.800 CB 0.799 5 residues pruned to eliminate duplicates Z: 14 17.433 1.890 0.343 0.881 1.000 0.923 CA 1.379 14 residues pruned to eliminate duplicates Z: 8 11.786 1.687 0.727 0.889 1.000 1.000 CA 1.101 9 residues pruned to eliminate duplicates Z: 67 36.803 2.004 0.585 0.530 0.939 0.530 CB 1.473 67 residues pruned to eliminate duplicates Z: 7 4.493 1.631 0.304 0.820 0.667 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 8 5.316 1.709 0.153 0.780 0.857 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 16 20.851 1.926 0.606 0.732 0.933 0.733 CB 1.514 16 residues pruned to eliminate duplicates Z: 24 21.653 1.900 0.464 0.745 0.870 0.783 CB 1.499 24 residues pruned to eliminate duplicates Z: 14 14.714 1.801 0.368 0.880 1.000 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 10 9.246 1.742 0.143 0.793 0.889 0.778 CB 1.347 10 residues pruned to eliminate duplicates Z: 6 6.219 1.654 0.358 0.835 0.800 0.800 CB 1.159 6 residues pruned to eliminate duplicates Z: 12 19.873 1.978 0.686 0.905 0.909 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 14 12.826 1.587 0.616 0.865 1.000 0.692 CB 1.016 22 residues pruned to eliminate duplicates Z: 9 11.409 1.649 0.468 0.877 1.000 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 4.668 1.628 0.240 0.517 0.800 0.500 CB 0.898 11 residues pruned to eliminate duplicates Z: 15 17.951 1.950 0.579 0.800 0.929 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 14.258 1.830 0.475 0.603 0.917 0.667 O 1.508 13 residues pruned to eliminate duplicates Z: 15 15.400 2.073 0.214 0.655 1.000 0.500 CA 1.415 15 residues pruned to eliminate duplicates Z: 44 27.678 2.020 0.403 0.568 0.953 0.721 CB 1.462 44 residues pruned to eliminate duplicates Z: 14 20.726 1.860 0.545 0.885 1.000 0.923 CB 1.445 14 residues pruned to eliminate duplicates Z: 8 3.341 1.607 0.179 0.370 0.571 0.143 C 1.340 8 residues pruned to eliminate duplicates Z: 46 30.231 1.963 0.514 0.616 0.933 0.533 CB 1.456 46 residues pruned to eliminate duplicates Z: 9 9.146 1.671 0.287 0.873 1.000 1.000 CA 1.095 9 residues pruned to eliminate duplicates Z: 10 6.418 1.795 0.847 0.291 0.667 0.333 CB 1.224 9 residues pruned to eliminate duplicates Z: 7 4.668 1.631 0.510 0.491 0.667 0.500 CA 1.170 7 residues pruned to eliminate duplicates Z: 48 23.997 1.948 0.401 0.521 0.915 0.553 CB 1.374 48 residues pruned to eliminate duplicates Z: 26 13.202 1.842 0.312 0.555 0.840 0.640 CB 1.233 26 residues pruned to eliminate duplicates Z: 7 4.286 1.500 0.307 0.714 1.000 0.667 CB 0.735 7 residues pruned to eliminate duplicates Z: 14 22.851 1.909 0.662 0.901 1.000 0.692 CB 1.426 14 residues pruned to eliminate duplicates Z: 23 27.244 2.312 0.444 0.661 0.909 0.682 CA 1.649 23 residues pruned to eliminate duplicates Z: 16 15.514 1.876 0.381 0.751 0.933 0.600 CB 1.324 16 residues pruned to eliminate duplicates Z: 11 5.145 1.453 0.131 0.502 0.900 0.600 CA 1.098 11 residues pruned to eliminate duplicates Z: 14 19.600 1.912 0.430 0.884 1.000 0.923 CB 1.436 14 residues pruned to eliminate duplicates Z: 12 16.401 2.023 0.202 0.906 1.000 0.909 CB 1.447 12 residues pruned to eliminate duplicates Z: 6 2.610 1.215 0.655 0.458 0.600 0.400 C 1.009 Z: 10 6.782 1.680 0.072 0.851 1.000 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 59 34.457 1.973 0.538 0.681 0.862 0.569 CB 1.465 59 residues pruned to eliminate duplicates Z: 7 2.126 1.356 0.850 0.313 0.500 0.500 N 0.851 Z: 17 44.779 2.304 1.126 0.959 1.000 0.750 CA 1.567 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 22.208 1.992 0.606 0.604 0.833 0.500 CB 1.378 41 residues pruned to eliminate duplicates Z: 9 12.904 2.103 0.865 0.557 0.625 0.625 N 1.761 Z: 6 9.475 1.784 1.189 0.456 1.000 1.000 CA 1.134 6 residues pruned to eliminate duplicates Z: 8 12.158 2.089 0.723 0.575 0.714 0.714 CB 1.663 8 residues pruned to eliminate duplicates Z: 14 17.243 1.876 0.449 0.842 0.923 0.846 CA 1.420 14 residues pruned to eliminate duplicates Z: 18 13.263 1.816 0.368 0.706 0.824 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 17 18.754 1.849 0.512 0.748 0.938 0.562 CB 1.433 14 residues pruned to eliminate duplicates Z: 12 20.460 1.969 0.470 0.919 1.000 0.909 CA 1.502 12 residues pruned to eliminate duplicates Z: 16 18.843 1.903 0.549 0.767 0.933 0.667 CB 1.396 17 residues pruned to eliminate duplicates Z: 15 18.989 1.788 0.698 0.871 0.929 0.786 CB 1.314 15 residues pruned to eliminate duplicates Z: 15 14.436 1.827 0.284 0.815 0.929 0.786 CA 1.347 15 residues pruned to eliminate duplicates Z: 15 19.809 1.959 0.425 0.807 1.000 0.714 CB 1.451 15 residues pruned to eliminate duplicates Z: 19 16.177 1.769 0.521 0.670 0.944 0.667 CB 1.283 16 residues pruned to eliminate duplicates Z: 14 19.584 1.880 0.617 0.862 0.923 0.769 CA 1.422 19 residues pruned to eliminate duplicates Z: 14 16.867 1.885 0.332 0.853 1.000 0.846 CA 1.376 14 residues pruned to eliminate duplicates Z: 36 42.262 2.022 0.821 0.772 1.000 0.714 CB 1.525 30 residues pruned to eliminate duplicates Z: 20 39.841 2.139 1.166 0.835 1.000 0.474 CA 1.477 20 residues pruned to eliminate duplicates Z: 33 41.013 2.114 0.834 0.750 0.969 0.594 CA 1.544 33 residues pruned to eliminate duplicates Z: 33 37.346 2.108 0.819 0.742 0.906 0.625 CA 1.530 33 residues pruned to eliminate duplicates Z: 21 37.075 2.164 1.127 0.755 0.950 0.600 CA 1.510 21 residues pruned to eliminate duplicates Z: 34 36.925 2.069 0.749 0.749 0.939 0.545 CA 1.515 34 residues pruned to eliminate duplicates Z: 18 40.804 2.254 1.216 0.863 0.941 0.765 CA 1.544 18 residues pruned to eliminate duplicates Z: 33 38.905 2.113 0.757 0.760 0.969 0.750 CB 1.518 33 residues pruned to eliminate duplicates Z: 22 33.151 2.051 1.106 0.752 0.952 0.714 CA 1.405 22 residues pruned to eliminate duplicates Z: 34 38.829 2.082 0.910 0.722 0.939 0.727 CA 1.481 34 residues pruned to eliminate duplicates Z: 18 39.030 2.243 1.112 0.850 0.941 0.647 CA 1.573 18 residues pruned to eliminate duplicates Z: 33 38.803 2.106 0.833 0.732 0.938 0.719 CA 1.538 33 residues pruned to eliminate duplicates Z: 19 41.478 2.209 1.107 0.863 1.000 0.667 CA 1.541 19 residues pruned to eliminate duplicates Z: 21 37.109 2.064 1.196 0.814 1.000 0.750 CA 1.393 21 residues pruned to eliminate duplicates Z: 19 40.032 2.228 1.110 0.800 1.000 0.444 CA 1.544 19 residues pruned to eliminate duplicates Z: 18 42.687 2.248 1.210 0.872 1.000 0.706 CA 1.519 18 residues pruned to eliminate duplicates Z: 21 30.472 2.137 0.842 0.733 0.950 0.650 CA 1.478 21 residues pruned to eliminate duplicates Z: 20 36.920 2.139 0.998 0.853 1.000 0.842 CA 1.465 20 residues pruned to eliminate duplicates Z: 35 41.775 2.049 0.826 0.781 1.000 0.647 CA 1.494 38 residues pruned to eliminate duplicates Z: 17 32.479 2.339 0.700 0.762 0.938 0.562 CB 1.726 17 residues pruned to eliminate duplicates Z: 88 42.144 2.075 0.544 0.549 0.885 0.563 CB 1.519 88 residues pruned to eliminate duplicates Z: 33 22.595 2.106 0.440 0.591 0.875 0.438 CB 1.379 33 residues pruned to eliminate duplicates Z: 82 48.261 2.126 0.562 0.593 0.951 0.556 CB 1.555 82 residues pruned to eliminate duplicates Z: 88 44.387 2.058 0.528 0.574 0.943 0.552 CB 1.496 88 residues pruned to eliminate duplicates Z: 34 29.626 2.282 0.435 0.579 0.909 0.455 CB 1.607 34 residues pruned to eliminate duplicates Z: 105 41.800 1.989 0.521 0.576 0.913 0.519 CB 1.378 105 residues pruned to eliminate duplicates Z: 41 27.646 2.028 0.434 0.597 0.925 0.475 CB 1.481 41 residues pruned to eliminate duplicates Z: 22 30.328 2.380 0.564 0.687 0.905 0.619 CB 1.656 22 residues pruned to eliminate duplicates Z: 22 31.774 2.391 0.594 0.630 0.905 0.571 CB 1.779 22 residues pruned to eliminate duplicates Z: 82 45.487 2.119 0.532 0.588 0.951 0.543 CB 1.505 81 residues pruned to eliminate duplicates Z: 15 39.816 2.538 0.704 0.826 1.000 0.643 CB 1.856 15 residues pruned to eliminate duplicates Z: 50 31.507 2.096 0.387 0.606 0.939 0.551 CB 1.491 50 residues pruned to eliminate duplicates Z: 17 35.206 2.430 0.532 0.814 1.000 0.688 CB 1.799 17 residues pruned to eliminate duplicates Z: 35 24.991 2.247 0.351 0.539 0.824 0.588 CB 1.651 35 residues pruned to eliminate duplicates Z: 17 34.841 2.464 0.429 0.812 1.000 0.625 CA 1.886 17 residues pruned to eliminate duplicates Z: 35 32.061 2.256 0.527 0.559 0.912 0.529 CA 1.654 35 residues pruned to eliminate duplicates Z: 81 46.727 2.124 0.524 0.593 0.938 0.562 CB 1.576 81 residues pruned to eliminate duplicates Z: 92 43.011 2.057 0.526 0.550 0.890 0.527 CB 1.537 92 residues pruned to eliminate duplicates Z: 58 38.672 2.134 0.477 0.569 0.947 0.596 CA 1.605 58 residues pruned to eliminate duplicates Z: 93 41.521 2.042 0.423 0.580 0.957 0.565 CB 1.442 93 residues pruned to eliminate duplicates Z: 33 33.153 2.312 0.522 0.628 0.906 0.656 CA 1.629 33 residues pruned to eliminate duplicates Z: 90 45.095 2.081 0.429 0.608 0.944 0.573 CB 1.537 90 residues pruned to eliminate duplicates Z: 51 35.346 2.172 0.443 0.611 0.900 0.600 CB 1.596 51 residues pruned to eliminate duplicates Z: 37 30.121 2.176 0.504 0.545 0.917 0.500 CA 1.601 37 residues pruned to eliminate duplicates Z: 80 46.289 2.116 0.480 0.588 0.962 0.532 CB 1.589 80 residues pruned to eliminate duplicates Z: 98 43.687 2.038 0.533 0.586 0.907 0.680 CB 1.441 98 residues pruned to eliminate duplicates Z: 66 42.865 2.163 0.513 0.572 0.938 0.585 CB 1.614 66 residues pruned to eliminate duplicates Z: 82 42.462 2.073 0.571 0.524 0.926 0.519 CB 1.528 82 residues pruned to eliminate duplicates Z: 65 37.500 2.050 0.630 0.549 0.922 0.500 CB 1.451 65 residues pruned to eliminate duplicates Z: 77 49.721 2.144 0.654 0.584 0.934 0.645 CB 1.588 77 residues pruned to eliminate duplicates Z: 77 46.924 2.136 0.513 0.590 0.961 0.605 CB 1.591 77 residues pruned to eliminate duplicates Z: 80 48.135 2.138 0.510 0.598 0.962 0.620 CB 1.589 80 residues pruned to eliminate duplicates Z: 60 36.964 2.015 0.658 0.545 0.949 0.559 CB 1.452 60 residues pruned to eliminate duplicates Z: 66 41.162 2.134 0.508 0.537 0.954 0.538 CB 1.604 66 residues pruned to eliminate duplicates Z: 19 20.608 1.874 0.669 0.704 0.889 0.556 CA 1.452 19 residues pruned to eliminate duplicates Z: 14 17.918 1.916 0.592 0.603 0.923 0.538 C 1.601 14 residues pruned to eliminate duplicates Z: 47 31.841 2.019 0.556 0.608 0.935 0.565 CB 1.442 47 residues pruned to eliminate duplicates Z: 51 28.447 1.958 0.498 0.580 0.920 0.520 CB 1.380 51 residues pruned to eliminate duplicates Z: 19 21.754 2.006 0.572 0.758 0.944 0.667 CB 1.369 19 residues pruned to eliminate duplicates Z: 47 31.843 2.021 0.595 0.548 0.957 0.543 CB 1.453 47 residues pruned to eliminate duplicates Z: 96 45.064 2.028 0.545 0.562 0.937 0.558 CB 1.484 96 residues pruned to eliminate duplicates Z: 20 20.168 1.970 0.543 0.719 0.895 0.579 CB 1.396 20 residues pruned to eliminate duplicates Z: 19 18.688 1.924 0.592 0.725 0.944 0.389 CB 1.243 19 residues pruned to eliminate duplicates Z: 47 37.051 2.062 0.694 0.630 0.935 0.565 CB 1.481 48 residues pruned to eliminate duplicates Z: 14 19.867 2.045 0.546 0.781 1.000 0.769 CB 1.360 14 residues pruned to eliminate duplicates Z: 39 35.777 2.117 0.651 0.608 1.000 0.579 CB 1.498 39 residues pruned to eliminate duplicates Z: 49 31.158 2.024 0.528 0.593 0.896 0.500 CB 1.485 49 residues pruned to eliminate duplicates Z: 6 2.104 1.429 0.908 0.264 0.400 0.200 O 1.130 6 residues pruned to eliminate duplicates Z: 60 32.582 2.014 0.490 0.555 0.915 0.525 CB 1.464 60 residues pruned to eliminate duplicates Z: 43 35.242 2.084 0.603 0.583 1.000 0.619 CB 1.503 43 residues pruned to eliminate duplicates Z: 43 32.271 2.060 0.574 0.569 0.952 0.643 CB 1.510 43 residues pruned to eliminate duplicates Z: 47 35.780 2.065 0.576 0.641 0.957 0.565 CB 1.485 47 residues pruned to eliminate duplicates Z: 33 23.581 1.989 0.555 0.469 0.906 0.656 CB 1.535 33 residues pruned to eliminate duplicates Z: 17 18.560 2.173 0.605 0.404 0.875 0.562 CA 1.681 17 residues pruned to eliminate duplicates Z: 97 41.363 2.021 0.579 0.579 0.885 0.604 CB 1.385 97 residues pruned to eliminate duplicates Z: 39 34.386 2.114 0.675 0.604 0.947 0.605 CB 1.506 39 residues pruned to eliminate duplicates Z: 26 23.463 2.079 0.718 0.498 0.840 0.560 CB 1.567 26 residues pruned to eliminate duplicates Z: 47 35.176 2.040 0.636 0.633 0.957 0.696 CB 1.433 47 residues pruned to eliminate duplicates Z: 47 35.653 2.031 0.606 0.636 0.957 0.587 CB 1.484 47 residues pruned to eliminate duplicates Z: 25 23.397 2.027 0.674 0.531 0.917 0.625 CB 1.489 25 residues pruned to eliminate duplicates Z: 47 34.183 2.054 0.663 0.662 0.891 0.565 CB 1.425 47 residues pruned to eliminate duplicates Z: 19 16.713 1.907 0.442 0.687 0.833 0.722 CB 1.448 19 residues pruned to eliminate duplicates Z: 16 14.535 1.775 0.546 0.733 1.000 0.667 CB 1.110 16 residues pruned to eliminate duplicates Z: 43 33.315 2.047 0.694 0.611 0.929 0.619 CB 1.437 43 residues pruned to eliminate duplicates Z: 45 29.227 1.997 0.520 0.599 0.955 0.682 CB 1.383 45 residues pruned to eliminate duplicates Z: 44 32.337 2.040 0.587 0.602 0.930 0.628 CB 1.486 44 residues pruned to eliminate duplicates Z: 48 36.684 2.034 0.724 0.634 0.936 0.596 CB 1.438 48 residues pruned to eliminate duplicates Z: 82 49.092 2.114 0.603 0.615 0.938 0.630 CB 1.538 82 residues pruned to eliminate duplicates Z: 47 35.421 2.004 0.759 0.635 0.913 0.587 CB 1.430 47 residues pruned to eliminate duplicates Z: 50 32.662 1.968 0.713 0.600 0.918 0.469 CB 1.370 50 residues pruned to eliminate duplicates Z: 8 6.142 1.614 0.627 0.649 0.857 0.714 CB 0.897 8 residues pruned to eliminate duplicates Z: 48 36.640 2.023 0.722 0.628 0.936 0.638 CB 1.453 48 residues pruned to eliminate duplicates Z: 9 5.636 1.607 0.498 0.584 0.750 0.625 CB 1.018 9 residues pruned to eliminate duplicates Z: 6 10.867 1.764 0.728 0.883 1.000 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 14 10.319 1.608 0.515 0.652 1.000 0.615 CB 1.020 11 residues pruned to eliminate duplicates Z: 9 12.737 1.649 0.666 0.794 1.000 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 13 10.664 1.558 0.679 0.559 0.917 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 14 8.948 1.473 0.664 0.574 0.923 0.615 CA 1.022 12 residues pruned to eliminate duplicates Z: 9 11.374 1.593 0.651 0.843 1.000 0.625 CA 1.139 9 residues pruned to eliminate duplicates Z: 12 7.346 1.553 0.398 0.582 0.818 0.727 CB 1.152 12 residues pruned to eliminate duplicates Z: 9 9.736 1.681 0.485 0.543 1.000 0.500 CA 1.322 9 residues pruned to eliminate duplicates Z: 10 7.248 1.485 0.711 0.442 0.889 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 11 11.510 1.625 0.873 0.762 1.000 0.500 CB 0.948 11 residues pruned to eliminate duplicates Z: 10 6.969 1.514 0.621 0.457 0.889 0.667 CB 1.112 10 residues pruned to eliminate duplicates Z: 11 11.722 1.666 0.787 0.759 1.000 0.600 CB 0.989 11 residues pruned to eliminate duplicates Z: 17 11.584 1.658 0.355 0.705 0.938 0.688 CB 1.140 14 residues pruned to eliminate duplicates Z: 15 11.611 1.682 0.395 0.778 0.929 0.643 CB 1.114 15 residues pruned to eliminate duplicates Z: 20 12.123 1.707 0.515 0.707 0.895 0.474 CB 0.996 20 residues pruned to eliminate duplicates Z: 11 5.503 1.568 0.310 0.488 0.700 0.300 CB 1.225 11 residues pruned to eliminate duplicates Z: 23 12.660 1.674 0.434 0.680 0.909 0.545 CB 1.048 23 residues pruned to eliminate duplicates Z: 30 11.907 1.669 0.250 0.547 0.862 0.483 CB 1.174 30 residues pruned to eliminate duplicates Z: 25 12.107 1.672 0.293 0.678 0.917 0.583 CB 1.059 25 residues pruned to eliminate duplicates Z: 13 8.778 1.658 0.404 0.631 0.917 0.583 CB 1.050 13 residues pruned to eliminate duplicates Z: 15 7.266 1.576 0.296 0.716 1.000 0.571 CB 0.782 15 residues pruned to eliminate duplicates Z: 19 8.005 1.676 0.334 0.462 0.778 0.444 CB 1.128 19 residues pruned to eliminate duplicates Z: 9 6.008 1.623 0.610 0.654 0.875 0.625 CB 0.805 9 residues pruned to eliminate duplicates Z: 11 6.975 1.493 0.497 0.515 1.000 0.700 CB 0.972 11 residues pruned to eliminate duplicates Z: 9 7.649 1.644 0.539 0.722 0.875 0.750 CB 0.999 9 residues pruned to eliminate duplicates Z: 13 7.932 1.662 0.482 0.589 0.833 0.583 CB 1.025 13 residues pruned to eliminate duplicates Z: 12 7.349 1.665 0.446 0.643 0.818 0.727 CB 0.984 12 residues pruned to eliminate duplicates Z: 14 6.580 1.543 0.308 0.642 0.923 0.692 CB 0.858 14 residues pruned to eliminate duplicates Z: 11 5.955 1.633 0.252 0.499 0.700 0.400 CA 1.318 11 residues pruned to eliminate duplicates Z: 15 8.093 1.690 0.189 0.628 0.857 0.714 CB 1.113 15 residues pruned to eliminate duplicates Z: 24 11.992 1.648 0.383 0.667 0.957 0.696 CB 0.982 23 residues pruned to eliminate duplicates Z: 7 4.887 1.696 0.362 0.692 0.833 0.667 CB 0.869 7 residues pruned to eliminate duplicates Z: 21 13.891 1.781 0.338 0.678 0.900 0.450 CB 1.228 21 residues pruned to eliminate duplicates Z: 51 23.959 1.815 0.450 0.642 0.940 0.500 CB 1.200 51 residues pruned to eliminate duplicates Z: 28 15.266 1.681 0.548 0.625 0.889 0.481 CB 1.129 28 residues pruned to eliminate duplicates Z: 30 14.428 1.695 0.345 0.670 0.897 0.690 CB 1.119 30 residues pruned to eliminate duplicates Z: 76 34.919 1.897 0.412 0.694 0.907 0.613 CB 1.391 76 residues pruned to eliminate duplicates Z: 61 22.270 1.763 0.368 0.642 0.900 0.567 CB 1.159 61 residues pruned to eliminate duplicates Z: 31 18.609 1.724 0.529 0.639 0.900 0.500 CB 1.257 31 residues pruned to eliminate duplicates Z: 31 12.800 1.644 0.490 0.537 0.767 0.400 CB 1.200 31 residues pruned to eliminate duplicates Z: 14 14.211 1.878 0.505 0.777 0.769 0.615 CB 1.420 14 residues pruned to eliminate duplicates Z: 50 21.614 1.767 0.451 0.608 0.898 0.408 CB 1.211 50 residues pruned to eliminate duplicates Z: 48 21.143 1.743 0.487 0.663 0.872 0.553 CB 1.173 48 residues pruned to eliminate duplicates Z: 10 13.939 1.817 0.817 0.776 0.889 0.444 CA 1.241 10 residues pruned to eliminate duplicates Z: 6 3.856 1.744 0.678 0.314 0.600 0.000 CB 1.206 6 residues pruned to eliminate duplicates Z: 18 12.252 1.795 0.304 0.742 0.882 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 39 21.473 1.831 0.439 0.637 0.921 0.711 CB 1.262 26 residues pruned to eliminate duplicates Z: 15 15.386 1.830 0.479 0.895 1.000 0.786 CB 1.089 15 residues pruned to eliminate duplicates Z: 18 13.749 1.858 0.272 0.726 0.941 0.824 CB 1.223 18 residues pruned to eliminate duplicates Z: 31 18.714 1.752 0.577 0.590 0.900 0.533 CB 1.260 43 residues pruned to eliminate duplicates Z: 14 19.526 1.851 0.675 0.899 1.000 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 19 18.342 1.889 0.499 0.766 0.944 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 23 14.390 1.907 0.360 0.646 0.909 0.500 CB 1.136 23 residues pruned to eliminate duplicates Z: 50 20.859 1.791 0.419 0.660 0.837 0.551 CB 1.208 50 residues pruned to eliminate duplicates Z: 35 20.135 1.830 0.520 0.647 0.912 0.529 CB 1.187 35 residues pruned to eliminate duplicates Z: 27 17.791 1.829 0.496 0.626 0.923 0.423 CB 1.226 27 residues pruned to eliminate duplicates Z: 19 17.060 1.856 0.647 0.694 0.944 0.500 CB 1.166 19 residues pruned to eliminate duplicates Z: 17 17.589 1.924 0.524 0.692 1.000 0.438 CB 1.258 17 residues pruned to eliminate duplicates Z: 54 18.676 1.696 0.385 0.554 0.868 0.604 CB 1.194 54 residues pruned to eliminate duplicates Z: 24 16.620 1.866 0.584 0.688 0.870 0.609 CB 1.135 24 residues pruned to eliminate duplicates Z: 25 16.612 1.900 0.388 0.668 0.917 0.625 CB 1.201 25 residues pruned to eliminate duplicates Z: 24 16.158 1.925 0.485 0.648 0.870 0.565 CB 1.180 24 residues pruned to eliminate duplicates Z: 22 15.740 1.744 0.561 0.647 0.857 0.619 CB 1.283 22 residues pruned to eliminate duplicates Z: 26 17.091 1.896 0.428 0.642 0.920 0.520 CB 1.202 26 residues pruned to eliminate duplicates Z: 23 19.261 1.885 0.707 0.676 0.955 0.500 CB 1.137 23 residues pruned to eliminate duplicates Z: 8 4.984 1.841 0.099 0.528 0.714 0.429 CB 1.268 8 residues pruned to eliminate duplicates Z: 22 19.300 1.859 0.624 0.690 0.952 0.476 CB 1.231 22 residues pruned to eliminate duplicates Z: 24 15.545 1.831 0.731 0.623 0.783 0.478 CB 1.163 24 residues pruned to eliminate duplicates Z: 7 6.842 1.854 0.362 0.526 1.000 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 4.723 1.822 0.283 0.546 1.000 0.667 CB 0.789 6 residues pruned to eliminate duplicates Z: 18 33.679 2.213 0.704 0.923 0.941 0.588 CB 1.617 18 residues pruned to eliminate duplicates Z: 36 38.104 2.078 0.581 0.813 0.971 0.657 CB 1.538 36 residues pruned to eliminate duplicates Z: 51 45.818 2.116 0.567 0.804 0.940 0.800 CB 1.595 51 residues pruned to eliminate duplicates Z: 36 34.555 2.024 0.625 0.758 0.914 0.714 CB 1.544 36 residues pruned to eliminate duplicates Z: 52 46.507 2.087 0.612 0.802 0.941 0.667 CB 1.579 52 residues pruned to eliminate duplicates Z: 52 48.907 2.099 0.709 0.804 0.941 0.765 CB 1.555 52 residues pruned to eliminate duplicates Z: 51 46.877 2.091 0.613 0.792 0.980 0.760 CB 1.552 51 residues pruned to eliminate duplicates Z: 43 40.301 2.067 0.598 0.763 0.952 0.738 CB 1.566 43 residues pruned to eliminate duplicates Z: 50 48.460 2.119 0.700 0.808 0.939 0.776 CB 1.565 50 residues pruned to eliminate duplicates Z: 32 40.726 2.120 0.684 0.817 0.935 0.806 CB 1.663 32 residues pruned to eliminate duplicates Z: 52 47.325 2.132 0.582 0.817 0.941 0.706 CB 1.585 52 residues pruned to eliminate duplicates Z: 40 34.371 2.064 0.687 0.712 0.897 0.718 CB 1.453 40 residues pruned to eliminate duplicates Z: 34 41.885 2.093 0.677 0.793 1.000 0.667 CB 1.606 34 residues pruned to eliminate duplicates Z: 54 46.938 2.103 0.661 0.788 0.925 0.736 CB 1.550 53 residues pruned to eliminate duplicates Z: 18 37.125 2.210 0.764 0.911 1.000 0.824 CB 1.637 18 residues pruned to eliminate duplicates Z: 41 39.216 2.078 0.600 0.748 0.950 0.700 CB 1.574 41 residues pruned to eliminate duplicates Z: 36 41.693 2.074 0.725 0.785 0.971 0.686 CB 1.578 36 residues pruned to eliminate duplicates Z: 50 48.757 2.085 0.596 0.796 0.980 0.796 CB 1.649 50 residues pruned to eliminate duplicates Z: 59 38.951 2.040 0.544 0.685 0.914 0.707 CB 1.500 59 residues pruned to eliminate duplicates Z: 49 47.124 2.080 0.779 0.716 0.979 0.562 CB 1.544 49 residues pruned to eliminate duplicates Z: 41 39.841 2.037 0.643 0.758 0.950 0.750 CB 1.575 41 residues pruned to eliminate duplicates Z: 40 38.862 2.063 0.654 0.771 0.949 0.667 CB 1.513 40 residues pruned to eliminate duplicates Z: 32 45.610 2.099 0.833 0.807 0.968 0.774 CB 1.683 32 residues pruned to eliminate duplicates Z: 51 51.230 2.111 0.644 0.802 0.980 0.660 CB 1.636 51 residues pruned to eliminate duplicates Z: 50 45.142 2.050 0.671 0.755 0.959 0.653 CB 1.563 49 residues pruned to eliminate duplicates Z: 15 23.476 1.997 0.666 0.829 1.000 0.643 CB 1.420 15 residues pruned to eliminate duplicates Z: 32 43.495 2.093 0.790 0.809 0.968 0.806 CB 1.646 32 residues pruned to eliminate duplicates Z: 51 47.200 2.067 0.572 0.802 0.980 0.640 CB 1.610 51 residues pruned to eliminate duplicates Z: 40 34.215 1.988 0.687 0.658 0.949 0.513 CB 1.487 40 residues pruned to eliminate duplicates Z: 53 49.381 2.079 0.743 0.777 0.962 0.692 CB 1.539 53 residues pruned to eliminate duplicates Z: 42 47.185 2.094 0.837 0.787 0.951 0.683 CB 1.564 42 residues pruned to eliminate duplicates Z: 52 44.335 2.089 0.617 0.786 0.902 0.706 CB 1.585 52 residues pruned to eliminate duplicates Z: 50 45.719 2.103 0.706 0.729 0.939 0.673 CB 1.579 50 residues pruned to eliminate duplicates Z: 20 19.362 1.984 0.410 0.794 0.842 0.789 CB 1.458 20 residues pruned to eliminate duplicates Z: 16 29.821 2.129 0.588 0.918 1.000 0.867 CB 1.606 16 residues pruned to eliminate duplicates Z: 52 48.126 2.088 0.601 0.805 0.961 0.725 CB 1.607 52 residues pruned to eliminate duplicates Z: 50 55.538 2.116 0.783 0.821 0.980 0.673 CB 1.625 51 residues pruned to eliminate duplicates Z: 17 29.330 2.147 0.501 0.922 1.000 0.812 CB 1.600 17 residues pruned to eliminate duplicates Z: 52 53.556 2.120 0.737 0.797 0.980 0.725 CB 1.601 52 residues pruned to eliminate duplicates Z: 50 54.244 2.109 0.755 0.808 0.980 0.796 CB 1.634 49 residues pruned to eliminate duplicates Z: 11 16.103 2.102 0.193 0.901 1.000 0.700 CB 1.449 11 residues pruned to eliminate duplicates Z: 52 49.612 2.083 0.799 0.779 0.941 0.608 CB 1.540 52 residues pruned to eliminate duplicates Z: 49 52.407 2.119 0.759 0.788 0.958 0.708 CB 1.645 49 residues pruned to eliminate duplicates Z: 54 50.942 2.073 0.793 0.801 0.943 0.717 CB 1.534 54 residues pruned to eliminate duplicates Z: 21 27.492 1.948 0.925 0.756 0.900 0.700 CB 1.450 21 residues pruned to eliminate duplicates Z: 51 56.964 2.128 0.837 0.826 0.980 0.640 CB 1.586 52 residues pruned to eliminate duplicates Z: 9 30.339 2.212 0.960 0.878 1.000 0.750 CA 1.795 9 residues pruned to eliminate duplicates Z: 51 51.097 2.091 0.782 0.806 0.940 0.660 CB 1.580 51 residues pruned to eliminate duplicates Z: 50 54.219 2.109 0.854 0.806 0.959 0.735 CB 1.581 50 residues pruned to eliminate duplicates Z: 61 49.078 1.996 0.953 0.705 0.917 0.533 CB 1.472 61 residues pruned to eliminate duplicates 255 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 35 D: 13 E: 26 F: 76 G: 91 CC for partial structure against native data = 39.21 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.447, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1383 peaks > 0.5 sigma used to seed fragment search Space for about 359 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 25.434 2.277 0.591 0.823 0.917 0.750 CB 1.672 B: 18 41.772 2.268 1.066 0.817 0.941 0.588 CB 1.744 14 residues pruned to eliminate duplicates C: 17 39.553 2.358 0.938 0.865 0.938 0.688 CB 1.691 17 residues pruned to eliminate duplicates D: 18 38.897 2.334 0.945 0.822 0.882 0.588 CB 1.782 18 residues pruned to eliminate duplicates E: 18 38.689 2.283 0.803 0.855 1.000 0.529 CB 1.683 17 residues pruned to eliminate duplicates F: 35 33.911 2.202 0.609 0.551 0.971 0.529 CA 1.609 16 residues pruned to eliminate duplicates G: 18 32.991 2.231 0.808 0.818 0.941 0.588 CB 1.598 18 residues pruned to eliminate duplicates H: 18 32.459 2.308 0.725 0.805 0.941 0.471 CB 1.609 18 residues pruned to eliminate duplicates I: 16 28.700 2.182 0.774 0.891 0.867 0.667 CB 1.588 J: 18 29.833 2.284 0.680 0.811 0.824 0.647 CB 1.747 18 residues pruned to eliminate duplicates K: 12 13.372 1.893 0.654 0.516 0.818 0.455 N 1.549 L: 13 23.137 2.154 1.049 0.443 0.917 0.750 CA 1.750 M: 16 37.522 2.155 0.874 0.935 1.000 0.867 CA 1.672 16 residues pruned to eliminate duplicates N: 18 33.455 2.117 0.861 0.921 0.941 0.706 CB 1.540 O: 19 32.967 2.221 0.580 0.849 0.944 0.889 CB 1.737 18 residues pruned to eliminate duplicates P: 18 33.039 2.073 0.913 0.928 0.941 0.412 CB 1.504 18 residues pruned to eliminate duplicates Q: 29 32.677 2.360 0.535 0.636 0.893 0.750 CA 1.681 29 residues pruned to eliminate duplicates R: 15 19.917 2.092 0.662 0.462 1.000 0.571 CB 1.591 13 residues pruned to eliminate duplicates S: 14 23.423 1.890 0.745 0.884 1.000 0.769 CB 1.424 T: 19 33.393 2.182 0.988 0.852 0.944 0.722 CA 1.421 U: 9 18.364 2.157 0.868 0.507 0.875 0.625 CA 1.828 11 residues pruned to eliminate duplicates V: 29 27.904 2.035 0.723 0.646 0.929 0.607 CB 1.413 30 residues pruned to eliminate duplicates W: 18 35.535 2.232 1.095 0.897 0.882 0.412 CA 1.495 19 residues pruned to eliminate duplicates X: 18 37.254 2.255 0.885 0.914 1.000 0.706 CA 1.504 18 residues pruned to eliminate duplicates Y: 19 29.576 2.085 0.875 0.923 0.889 0.667 CB 1.409 19 residues pruned to eliminate duplicates Z: 18 36.528 2.264 0.939 0.909 1.000 0.765 CA 1.432 18 residues pruned to eliminate duplicates Z: 6 5.009 2.090 0.414 0.294 0.800 0.400 CA 1.193 6 residues pruned to eliminate duplicates Z: 18 34.247 2.130 0.791 0.925 1.000 0.706 CB 1.527 18 residues pruned to eliminate duplicates Z: 19 37.323 2.133 1.133 0.901 0.944 0.722 CA 1.461 19 residues pruned to eliminate duplicates Z: 9 13.347 2.123 0.649 0.513 0.750 0.500 N 1.774 9 residues pruned to eliminate duplicates Z: 19 29.532 2.160 0.745 0.845 0.944 0.722 CA 1.454 19 residues pruned to eliminate duplicates Z: 18 34.294 2.230 0.779 0.910 1.000 0.824 CA 1.487 18 residues pruned to eliminate duplicates Z: 18 27.661 1.974 0.571 0.946 1.000 0.765 CA 1.496 18 residues pruned to eliminate duplicates Z: 18 31.823 2.320 0.528 0.760 0.941 0.588 CA 1.836 18 residues pruned to eliminate duplicates Z: 18 35.849 2.156 1.078 0.829 0.941 0.235 CA 1.552 19 residues pruned to eliminate duplicates Z: 18 31.811 2.120 0.704 0.940 0.941 0.706 CB 1.575 18 residues pruned to eliminate duplicates Z: 8 14.746 2.045 0.691 0.628 0.857 0.714 CB 1.668 Z: 18 35.677 2.303 0.674 0.825 1.000 0.765 CB 1.694 18 residues pruned to eliminate duplicates Z: 18 38.025 2.274 0.686 0.863 1.000 0.706 CB 1.765 18 residues pruned to eliminate duplicates Z: 19 25.702 2.132 0.609 0.880 1.000 0.889 CA 1.281 18 residues pruned to eliminate duplicates Z: 14 15.380 1.847 0.662 0.827 0.846 0.692 CB 1.238 14 residues pruned to eliminate duplicates Z: 47 28.486 2.000 0.502 0.635 0.913 0.587 CB 1.349 28 residues pruned to eliminate duplicates Z: 18 35.080 2.158 0.879 0.923 0.941 0.706 CB 1.566 18 residues pruned to eliminate duplicates Z: 47 30.493 1.970 0.547 0.605 0.935 0.565 CB 1.428 48 residues pruned to eliminate duplicates Z: 18 29.834 2.251 0.514 0.832 0.941 0.882 CB 1.694 18 residues pruned to eliminate duplicates Z: 17 33.112 2.165 0.653 0.929 1.000 0.875 CB 1.619 17 residues pruned to eliminate duplicates Z: 18 43.603 2.257 1.224 0.921 1.000 0.765 CA 1.482 18 residues pruned to eliminate duplicates Z: 16 29.955 2.135 0.705 0.916 1.000 0.667 CA 1.501 16 residues pruned to eliminate duplicates Z: 22 13.414 1.911 0.253 0.537 0.810 0.619 CB 1.457 32 residues pruned to eliminate duplicates Z: 8 15.145 1.927 0.431 0.879 1.000 0.571 CB 1.506 Z: 18 30.687 2.074 0.643 0.907 1.000 0.824 CB 1.553 18 residues pruned to eliminate duplicates Z: 19 23.174 2.050 0.319 0.918 1.000 0.833 CB 1.424 18 residues pruned to eliminate duplicates Z: 19 25.095 2.036 0.643 0.904 0.944 0.611 CB 1.334 19 residues pruned to eliminate duplicates Z: 14 21.045 1.911 0.482 0.891 1.000 0.846 CA 1.482 Z: 47 35.442 2.012 0.634 0.655 0.935 0.587 CB 1.472 46 residues pruned to eliminate duplicates Z: 13 17.667 1.877 0.525 0.903 1.000 0.667 CB 1.270 Z: 18 41.114 2.209 1.149 0.906 1.000 0.824 CA 1.493 18 residues pruned to eliminate duplicates Z: 16 33.173 2.221 0.769 0.919 0.933 0.733 CB 1.646 16 residues pruned to eliminate duplicates Z: 52 33.590 2.010 0.564 0.527 0.961 0.510 CB 1.516 56 residues pruned to eliminate duplicates Z: 18 30.883 2.091 0.828 0.919 1.000 0.588 CB 1.381 18 residues pruned to eliminate duplicates Z: 16 33.075 2.372 0.711 0.829 0.867 0.600 CB 1.826 16 residues pruned to eliminate duplicates Z: 81 47.418 2.090 0.608 0.592 0.925 0.562 CB 1.561 81 residues pruned to eliminate duplicates Z: 10 11.592 1.751 0.656 0.819 0.889 0.778 CA 1.136 Z: 13 22.846 1.983 0.629 0.855 0.917 0.500 CA 1.644 13 residues pruned to eliminate duplicates Z: 16 15.305 1.775 0.362 0.851 0.933 0.800 CA 1.296 16 residues pruned to eliminate duplicates Z: 13 18.961 1.955 0.320 0.868 1.000 0.917 CA 1.549 13 residues pruned to eliminate duplicates Z: 19 23.434 2.158 0.294 0.863 0.944 0.667 CB 1.536 19 residues pruned to eliminate duplicates Z: 19 31.729 2.123 0.829 0.887 1.000 0.667 CA 1.389 19 residues pruned to eliminate duplicates Z: 15 17.460 1.816 0.655 0.905 1.000 0.714 CB 1.105 13 residues pruned to eliminate duplicates Z: 50 48.786 2.119 0.676 0.799 0.939 0.776 CB 1.610 35 residues pruned to eliminate duplicates Z: 16 36.610 2.412 0.844 0.846 0.933 0.667 CB 1.691 16 residues pruned to eliminate duplicates Z: 14 17.446 1.799 0.607 0.881 1.000 0.769 CB 1.212 14 residues pruned to eliminate duplicates Z: 13 18.279 1.899 0.579 0.915 1.000 0.833 CB 1.244 14 residues pruned to eliminate duplicates Z: 16 24.749 1.845 0.832 0.860 1.000 0.800 CA 1.389 16 residues pruned to eliminate duplicates Z: 16 23.719 1.911 0.666 0.823 1.000 0.800 CA 1.455 16 residues pruned to eliminate duplicates Z: 18 38.760 2.197 0.994 0.908 1.000 0.588 CA 1.525 18 residues pruned to eliminate duplicates Z: 13 22.332 1.810 0.720 0.910 1.000 1.000 CB 1.469 8 residues pruned to eliminate duplicates Z: 13 19.899 1.966 0.383 0.883 1.000 0.917 CA 1.527 13 residues pruned to eliminate duplicates Z: 9 11.655 1.943 0.029 0.862 1.000 0.750 CB 1.513 9 residues pruned to eliminate duplicates Z: 17 25.799 2.052 0.525 0.900 1.000 0.750 CB 1.473 17 residues pruned to eliminate duplicates Z: 8 17.266 2.021 0.537 0.852 1.000 0.857 CB 1.554 8 residues pruned to eliminate duplicates Z: 9 5.435 1.887 0.318 0.326 0.625 0.500 N 1.498 Z: 8 8.373 1.922 0.309 0.779 0.857 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 16 39.691 2.240 0.977 0.939 1.000 0.667 CB 1.609 15 residues pruned to eliminate duplicates Z: 13 15.363 1.829 0.544 0.814 1.000 0.583 CB 1.195 13 residues pruned to eliminate duplicates Z: 12 17.573 1.808 0.464 0.887 1.000 0.636 CA 1.443 12 residues pruned to eliminate duplicates Z: 18 37.755 2.195 1.033 0.917 0.941 0.294 CA 1.539 18 residues pruned to eliminate duplicates Z: 15 17.067 1.889 0.535 0.894 0.857 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 15 17.506 1.864 0.530 0.729 0.929 0.643 CB 1.437 15 residues pruned to eliminate duplicates Z: 13 16.099 1.854 0.549 0.905 0.917 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 18 32.152 2.060 0.802 0.935 1.000 0.882 CB 1.463 18 residues pruned to eliminate duplicates Z: 11 17.309 1.977 0.744 0.874 0.800 0.500 CB 1.445 11 residues pruned to eliminate duplicates Z: 17 35.776 2.338 0.821 0.817 0.938 0.750 CB 1.701 17 residues pruned to eliminate duplicates Z: 10 9.762 1.466 0.670 0.779 1.000 0.778 CA 1.040 Z: 14 18.286 1.926 0.342 0.895 1.000 0.923 CA 1.407 14 residues pruned to eliminate duplicates Z: 15 27.355 1.986 0.775 0.847 1.000 0.857 CB 1.540 15 residues pruned to eliminate duplicates Z: 13 15.289 1.776 0.526 0.855 1.000 0.750 CB 1.202 13 residues pruned to eliminate duplicates Z: 22 23.063 2.258 0.280 0.646 0.905 0.762 CA 1.679 22 residues pruned to eliminate duplicates Z: 17 38.756 2.377 0.957 0.820 0.938 0.688 CA 1.683 17 residues pruned to eliminate duplicates Z: 13 21.226 1.926 0.584 0.867 1.000 0.833 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 21.076 1.852 0.528 0.902 1.000 0.923 CB 1.473 14 residues pruned to eliminate duplicates Z: 18 32.778 2.110 0.711 0.942 1.000 0.882 CB 1.527 17 residues pruned to eliminate duplicates Z: 11 13.053 1.815 0.121 0.887 1.000 0.700 CA 1.462 11 residues pruned to eliminate duplicates Z: 16 23.215 1.844 0.814 0.812 1.000 0.733 CA 1.366 16 residues pruned to eliminate duplicates Z: 19 30.448 2.157 1.005 0.812 0.889 0.778 CA 1.423 19 residues pruned to eliminate duplicates Z: 14 31.229 2.176 0.782 0.916 0.923 0.538 CB 1.709 14 residues pruned to eliminate duplicates Z: 10 9.938 1.676 0.408 0.825 0.889 0.778 CB 1.192 11 residues pruned to eliminate duplicates Z: 6 2.971 1.676 0.062 0.483 0.600 0.600 N 1.266 Z: 13 19.977 1.973 0.508 0.907 1.000 0.500 CB 1.378 13 residues pruned to eliminate duplicates Z: 14 19.863 1.827 0.720 0.859 1.000 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 15.847 1.791 0.500 0.921 1.000 0.769 CB 1.151 13 residues pruned to eliminate duplicates Z: 79 42.384 2.098 0.430 0.582 0.923 0.641 CB 1.602 79 residues pruned to eliminate duplicates Z: 14 14.458 1.771 0.305 0.837 1.000 0.692 CB 1.298 14 residues pruned to eliminate duplicates Z: 13 21.184 1.944 0.435 0.895 1.000 0.833 CA 1.571 13 residues pruned to eliminate duplicates Z: 16 12.545 1.740 0.199 0.806 1.000 0.733 CB 1.189 16 residues pruned to eliminate duplicates Z: 6 5.795 1.813 0.122 0.647 0.800 0.800 CB 1.387 Z: 13 19.943 1.930 0.395 0.910 1.000 0.833 CA 1.517 13 residues pruned to eliminate duplicates Z: 18 29.323 2.098 0.678 0.927 1.000 0.647 CB 1.415 18 residues pruned to eliminate duplicates Z: 12 18.602 1.927 0.609 0.904 1.000 0.909 CB 1.289 12 residues pruned to eliminate duplicates Z: 13 15.504 1.818 0.538 0.832 0.917 0.750 CB 1.312 13 residues pruned to eliminate duplicates Z: 16 21.435 1.933 0.701 0.791 0.867 0.733 CB 1.504 16 residues pruned to eliminate duplicates Z: 8 19.020 2.242 0.726 0.654 0.857 0.714 CA 1.878 9 residues pruned to eliminate duplicates Z: 17 15.579 1.633 0.637 0.781 0.938 0.625 CB 1.214 13 residues pruned to eliminate duplicates Z: 7 4.774 1.651 0.157 0.561 0.833 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 10 15.932 2.137 0.324 0.846 1.000 0.333 CA 1.394 10 residues pruned to eliminate duplicates Z: 12 16.124 1.975 0.338 0.843 0.909 0.455 CA 1.506 12 residues pruned to eliminate duplicates Z: 21 9.681 1.597 0.500 0.747 0.800 0.600 CB 0.905 30 residues pruned to eliminate duplicates Z: 80 44.618 2.079 0.527 0.599 0.924 0.608 CB 1.557 80 residues pruned to eliminate duplicates Z: 18 33.355 2.124 0.905 0.839 0.882 0.882 CB 1.692 18 residues pruned to eliminate duplicates Z: 38 19.358 1.909 0.631 0.443 0.838 0.541 CB 1.294 38 residues pruned to eliminate duplicates Z: 27 23.047 2.162 0.309 0.641 0.885 0.692 CA 1.582 27 residues pruned to eliminate duplicates Z: 9 9.381 1.826 0.434 0.641 0.875 0.625 CA 1.269 9 residues pruned to eliminate duplicates Z: 7 8.908 1.632 0.732 0.822 1.000 0.667 CB 0.973 Z: 13 20.640 1.862 0.640 0.896 0.917 0.833 CA 1.525 13 residues pruned to eliminate duplicates Z: 18 39.023 2.158 1.063 0.869 1.000 0.471 CA 1.553 18 residues pruned to eliminate duplicates Z: 16 19.674 1.891 0.589 0.838 0.867 0.533 CB 1.457 16 residues pruned to eliminate duplicates Z: 16 19.392 1.882 0.820 0.761 0.867 0.600 CB 1.337 16 residues pruned to eliminate duplicates Z: 6 2.858 1.411 0.278 0.521 0.800 0.600 O 0.867 Z: 35 18.482 1.853 0.555 0.515 0.912 0.471 CB 1.190 35 residues pruned to eliminate duplicates Z: 26 23.252 2.025 0.472 0.607 0.920 0.560 CB 1.532 26 residues pruned to eliminate duplicates Z: 11 8.806 1.769 0.645 0.783 0.700 0.600 CB 1.066 11 residues pruned to eliminate duplicates Z: 12 6.138 1.765 0.595 0.264 0.818 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 6 6.792 1.692 0.539 0.849 0.800 0.800 CB 1.081 Z: 6 3.955 1.433 0.136 0.675 1.000 0.600 O 0.925 6 residues pruned to eliminate duplicates Z: 13 24.251 1.994 0.651 0.896 1.000 0.833 CA 1.523 13 residues pruned to eliminate duplicates Z: 59 29.054 1.804 0.535 0.607 0.862 0.517 CB 1.444 76 residues pruned to eliminate duplicates Z: 14 18.732 1.889 0.449 0.850 1.000 0.769 CB 1.406 14 residues pruned to eliminate duplicates Z: 9 13.490 1.671 0.870 0.844 1.000 0.875 CA 1.136 Z: 63 32.415 1.966 0.472 0.546 0.903 0.548 CB 1.507 63 residues pruned to eliminate duplicates Z: 13 9.911 1.716 0.305 0.830 1.000 0.750 CB 0.961 13 residues pruned to eliminate duplicates Z: 11 18.592 1.948 0.855 0.547 1.000 0.700 CB 1.554 8 residues pruned to eliminate duplicates Z: 15 12.214 1.685 0.274 0.874 1.000 0.786 CB 1.107 15 residues pruned to eliminate duplicates Z: 37 37.372 2.055 0.574 0.791 0.944 0.806 CB 1.580 37 residues pruned to eliminate duplicates Z: 11 7.622 1.487 0.488 0.839 1.000 0.800 CB 0.813 5 residues pruned to eliminate duplicates Z: 6 3.564 1.206 0.678 0.656 1.000 0.600 C 0.682 Z: 21 16.465 2.026 0.660 0.402 0.900 0.600 CA 1.349 21 residues pruned to eliminate duplicates Z: 9 4.290 1.816 0.034 0.389 0.875 0.500 CB 1.039 8 residues pruned to eliminate duplicates Z: 45 42.874 2.033 0.635 0.783 0.955 0.659 CB 1.588 45 residues pruned to eliminate duplicates Z: 7 8.110 1.890 0.264 0.828 1.000 0.667 CB 1.043 8 residues pruned to eliminate duplicates Z: 21 15.791 1.812 0.284 0.741 0.900 0.700 CB 1.359 21 residues pruned to eliminate duplicates Z: 16 25.150 2.082 0.466 0.891 0.933 0.800 CA 1.638 16 residues pruned to eliminate duplicates Z: 13 9.380 1.710 0.714 0.429 0.667 0.583 N 1.491 19 residues pruned to eliminate duplicates Z: 9 2.455 1.254 0.222 0.624 0.875 0.500 N 0.576 Z: 44 33.565 2.132 0.576 0.558 0.953 0.465 CB 1.511 44 residues pruned to eliminate duplicates Z: 8 4.878 1.369 1.122 0.360 0.714 0.286 CB 1.033 Z: 9 12.709 1.846 0.375 0.882 1.000 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 13 18.050 2.212 0.343 0.624 1.000 0.833 CA 1.559 13 residues pruned to eliminate duplicates Z: 14 22.341 1.963 0.817 0.822 0.923 0.692 CB 1.424 14 residues pruned to eliminate duplicates Z: 48 29.023 1.962 0.592 0.618 0.915 0.638 CB 1.325 48 residues pruned to eliminate duplicates Z: 18 33.633 2.192 0.764 0.875 0.941 0.882 CA 1.631 18 residues pruned to eliminate duplicates Z: 14 18.220 1.886 0.696 0.877 0.769 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 9 11.136 1.886 0.624 0.643 0.750 0.750 CB 1.500 9 residues pruned to eliminate duplicates Z: 6 6.871 1.773 0.757 0.810 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 13 13.313 1.534 0.911 0.879 1.000 0.833 CB 0.951 12 residues pruned to eliminate duplicates Z: 17 14.913 1.807 0.633 0.748 0.812 0.562 CB 1.247 17 residues pruned to eliminate duplicates Z: 13 14.107 1.756 0.422 0.673 1.000 0.750 O 1.390 13 residues pruned to eliminate duplicates Z: 7 3.350 1.402 0.350 0.532 0.667 0.500 CA 1.050 7 residues pruned to eliminate duplicates Z: 12 22.823 2.002 0.601 0.920 1.000 0.909 CA 1.512 12 residues pruned to eliminate duplicates Z: 28 22.754 2.061 0.435 0.526 0.926 0.444 CB 1.559 28 residues pruned to eliminate duplicates Z: 6 5.933 1.668 0.671 0.490 0.800 0.800 CA 1.202 Z: 16 14.763 1.860 0.702 0.571 0.800 0.533 N 1.406 11 residues pruned to eliminate duplicates Z: 13 11.415 1.825 0.028 0.943 1.000 1.000 CB 1.218 13 residues pruned to eliminate duplicates Z: 7 8.385 1.577 0.775 0.850 0.833 0.667 CB 1.087 7 residues pruned to eliminate duplicates Z: 14 10.378 1.700 0.041 0.820 0.923 0.615 CB 1.335 Z: 17 43.073 2.292 1.052 0.951 1.000 0.938 CA 1.577 17 residues pruned to eliminate duplicates Z: 8 14.883 2.128 0.391 0.588 1.000 0.571 CA 1.747 8 residues pruned to eliminate duplicates Z: 12 6.626 1.520 -0.052 0.904 1.000 1.000 CB 0.987 12 residues pruned to eliminate duplicates Z: 19 28.208 2.107 0.397 0.937 0.944 0.889 CB 1.664 19 residues pruned to eliminate duplicates Z: 14 23.547 2.007 1.070 0.771 0.923 0.308 CA 1.340 14 residues pruned to eliminate duplicates Z: 21 23.135 2.333 0.231 0.661 0.900 0.700 CA 1.724 21 residues pruned to eliminate duplicates Z: 14 7.341 1.552 0.182 0.746 0.846 0.462 CA 1.053 14 residues pruned to eliminate duplicates Z: 8 11.238 1.971 0.498 0.485 0.857 0.286 CA 1.704 8 residues pruned to eliminate duplicates Z: 26 17.043 1.642 0.645 0.829 0.920 0.520 CB 1.032 35 residues pruned to eliminate duplicates Z: 10 19.615 2.137 0.599 0.831 0.889 0.667 CB 1.617 10 residues pruned to eliminate duplicates Z: 18 20.922 1.827 0.541 0.767 1.000 0.765 CB 1.423 13 residues pruned to eliminate duplicates Z: 7 5.625 1.634 0.117 0.678 0.833 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 24 20.373 1.819 0.570 0.520 0.913 0.522 CA 1.597 24 residues pruned to eliminate duplicates Z: 17 43.943 2.274 1.185 0.946 1.000 0.750 CA 1.529 17 residues pruned to eliminate duplicates Z: 19 8.074 1.605 0.297 0.549 0.833 0.444 CB 1.046 14 residues pruned to eliminate duplicates Z: 11 11.417 1.615 0.590 0.863 1.000 0.600 CB 1.032 11 residues pruned to eliminate duplicates Z: 14 21.671 1.866 0.740 0.924 1.000 0.615 CB 1.300 15 residues pruned to eliminate duplicates Z: 18 16.441 1.879 0.632 0.717 0.941 0.706 CB 1.135 18 residues pruned to eliminate duplicates Z: 29 30.269 2.068 0.619 0.639 1.000 0.643 CB 1.501 29 residues pruned to eliminate duplicates 6 1.094 1.365 0.425 0.100 0.800 0.400 CB 0.524 ? Z: 7 2.742 1.619 0.030 0.245 1.000 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 10 13.498 1.764 0.632 0.902 1.000 1.000 CB 1.114 10 residues pruned to eliminate duplicates Z: 14 19.625 1.883 0.511 0.837 1.000 0.615 CA 1.431 14 residues pruned to eliminate duplicates Z: 15 22.115 1.901 0.634 0.823 1.000 0.714 CA 1.439 15 residues pruned to eliminate duplicates Z: 6 3.809 1.748 0.097 0.313 0.800 0.200 CB 1.366 6 residues pruned to eliminate duplicates Z: 40 33.297 2.019 0.577 0.584 0.974 0.590 CB 1.586 40 residues pruned to eliminate duplicates Z: 8 2.257 1.486 0.293 0.202 0.571 0.286 O 1.106 Z: 36 24.996 1.963 0.547 0.555 0.943 0.514 CB 1.399 36 residues pruned to eliminate duplicates Z: 18 39.272 2.136 1.192 0.933 1.000 0.824 CA 1.419 18 residues pruned to eliminate duplicates Z: 9 7.578 1.441 1.076 0.549 0.875 0.500 CB 0.976 3 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 81 44.026 2.089 0.571 0.559 0.900 0.600 CB 1.574 81 residues pruned to eliminate duplicates Z: 6 3.163 1.677 0.356 0.369 0.800 0.600 CA 0.895 6 residues pruned to eliminate duplicates Z: 11 12.247 1.941 0.860 0.439 0.800 0.600 N 1.428 11 residues pruned to eliminate duplicates Z: 9 15.098 2.173 0.757 0.528 0.750 0.625 CA 1.814 9 residues pruned to eliminate duplicates Z: 12 14.367 1.984 0.779 0.476 0.818 0.545 N 1.537 12 residues pruned to eliminate duplicates Z: 19 10.376 1.760 0.489 0.451 0.722 0.500 CB 1.358 19 residues pruned to eliminate duplicates Z: 16 21.991 1.936 0.610 0.789 0.933 0.800 CA 1.514 16 residues pruned to eliminate duplicates Z: 16 19.592 1.922 0.406 0.759 1.000 0.800 CA 1.486 16 residues pruned to eliminate duplicates Z: 37 32.882 1.992 0.723 0.723 0.917 0.722 CB 1.425 36 residues pruned to eliminate duplicates Z: 14 22.309 1.936 0.646 0.883 1.000 0.846 CA 1.404 14 residues pruned to eliminate duplicates Z: 14 21.183 1.943 0.550 0.898 1.000 0.846 CA 1.396 14 residues pruned to eliminate duplicates Z: 16 18.221 1.749 0.612 0.832 1.000 0.733 CA 1.253 16 residues pruned to eliminate duplicates Z: 19 18.162 1.801 0.324 0.773 1.000 0.778 CB 1.411 19 residues pruned to eliminate duplicates Z: 18 17.174 1.832 0.474 0.734 0.882 0.765 CB 1.416 18 residues pruned to eliminate duplicates Z: 18 17.725 1.768 0.403 0.750 1.000 0.588 CB 1.387 18 residues pruned to eliminate duplicates Z: 15 19.706 1.955 0.518 0.753 1.000 0.857 CA 1.417 15 residues pruned to eliminate duplicates Z: 14 19.053 1.949 0.385 0.875 1.000 0.769 CA 1.424 14 residues pruned to eliminate duplicates Z: 15 17.230 1.958 0.334 0.724 0.929 0.714 CB 1.551 15 residues pruned to eliminate duplicates Z: 35 36.545 2.070 0.649 0.767 0.971 0.735 CA 1.493 35 residues pruned to eliminate duplicates Z: 17 19.310 1.884 0.501 0.706 1.000 0.500 CA 1.415 17 residues pruned to eliminate duplicates Z: 15 16.177 1.941 0.338 0.675 0.929 0.571 CA 1.526 15 residues pruned to eliminate duplicates Z: 36 37.518 2.036 0.762 0.737 0.971 0.571 CA 1.471 37 residues pruned to eliminate duplicates Z: 19 33.842 2.177 0.996 0.868 0.944 0.667 CA 1.421 19 residues pruned to eliminate duplicates Z: 34 39.092 2.093 0.781 0.715 1.000 0.606 CA 1.503 34 residues pruned to eliminate duplicates Z: 18 38.551 2.244 1.015 0.920 1.000 0.647 CA 1.456 19 residues pruned to eliminate duplicates Z: 18 39.524 2.146 1.183 0.916 1.000 0.824 CA 1.446 18 residues pruned to eliminate duplicates Z: 19 33.675 2.156 0.886 0.882 1.000 0.611 CA 1.412 19 residues pruned to eliminate duplicates Z: 35 43.017 2.093 0.808 0.771 1.000 0.765 CA 1.533 35 residues pruned to eliminate duplicates Z: 19 40.605 2.189 1.227 0.879 0.944 0.833 CA 1.508 19 residues pruned to eliminate duplicates Z: 37 37.192 2.023 0.757 0.709 0.972 0.528 CA 1.483 37 residues pruned to eliminate duplicates Z: 35 38.608 2.079 0.864 0.735 0.912 0.588 CA 1.518 35 residues pruned to eliminate duplicates Z: 35 34.651 2.053 0.743 0.685 0.941 0.559 CB 1.489 35 residues pruned to eliminate duplicates Z: 20 35.668 2.115 1.145 0.817 0.947 0.474 CA 1.446 20 residues pruned to eliminate duplicates Z: 18 36.503 2.230 0.996 0.842 0.941 0.588 CA 1.574 18 residues pruned to eliminate duplicates Z: 19 38.879 2.177 1.036 0.842 1.000 0.444 CA 1.541 19 residues pruned to eliminate duplicates Z: 13 28.932 2.282 1.298 0.759 0.833 0.417 CA 1.518 13 residues pruned to eliminate duplicates Z: 36 42.381 2.045 0.822 0.773 1.000 0.429 CB 1.511 36 residues pruned to eliminate duplicates Z: 19 37.156 2.200 1.110 0.860 0.944 0.833 CA 1.468 19 residues pruned to eliminate duplicates Z: 35 43.281 2.080 0.823 0.754 1.000 0.471 CA 1.561 35 residues pruned to eliminate duplicates Z: 17 10.204 1.551 0.456 0.537 1.000 0.500 CB 1.090 14 residues pruned to eliminate duplicates Z: 9 12.924 1.678 0.658 0.834 1.000 0.875 CA 1.231 9 residues pruned to eliminate duplicates Z: 11 9.601 1.662 0.610 0.747 0.900 0.700 CB 1.011 14 residues pruned to eliminate duplicates Z: 9 13.658 1.678 0.663 0.871 1.000 0.875 CA 1.263 13 residues pruned to eliminate duplicates Z: 9 13.215 1.689 0.898 0.853 0.875 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 14 9.790 1.628 0.517 0.553 0.923 0.385 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 12.936 1.692 0.755 0.828 1.000 0.800 CB 1.037 13 residues pruned to eliminate duplicates Z: 9 11.737 1.588 0.778 0.824 1.000 0.500 CB 1.110 9 residues pruned to eliminate duplicates Z: 10 8.788 1.598 0.530 0.455 1.000 0.333 CB 1.254 10 residues pruned to eliminate duplicates Z: 11 7.562 1.494 0.789 0.381 0.800 0.400 O 1.269 11 residues pruned to eliminate duplicates Z: 12 9.125 1.684 0.560 0.638 0.909 0.455 CB 1.013 12 residues pruned to eliminate duplicates Z: 23 12.666 1.709 0.447 0.647 0.909 0.636 CB 1.048 19 residues pruned to eliminate duplicates Z: 13 9.967 1.605 0.205 0.790 1.000 0.667 CB 1.153 13 residues pruned to eliminate duplicates Z: 14 9.174 1.703 0.261 0.715 0.923 0.769 CB 1.057 14 residues pruned to eliminate duplicates Z: 11 5.255 1.671 0.122 0.460 0.900 0.500 CB 1.025 10 residues pruned to eliminate duplicates Z: 12 7.722 1.559 0.413 0.813 0.909 0.636 CB 0.886 12 residues pruned to eliminate duplicates Z: 24 13.831 1.701 0.453 0.691 0.913 0.609 CB 1.073 30 residues pruned to eliminate duplicates Z: 13 10.570 1.607 0.527 0.832 0.917 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 15 8.732 1.618 0.363 0.695 0.857 0.571 CB 1.033 15 residues pruned to eliminate duplicates Z: 13 8.289 1.740 0.603 0.586 0.667 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 14 8.478 1.645 0.737 0.710 0.769 0.308 CB 0.884 14 residues pruned to eliminate duplicates Z: 20 8.490 1.637 0.411 0.468 0.737 0.368 CB 1.182 20 residues pruned to eliminate duplicates Z: 24 9.162 1.602 0.354 0.426 0.826 0.435 CA 1.150 23 residues pruned to eliminate duplicates Z: 14 10.811 1.564 0.686 0.804 0.923 0.769 CB 0.944 14 residues pruned to eliminate duplicates Z: 13 12.084 1.626 0.803 0.735 0.917 0.833 CB 1.052 13 residues pruned to eliminate duplicates Z: 12 10.570 1.723 0.525 0.668 0.909 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 12 6.037 1.684 0.490 0.479 0.818 0.455 CB 0.905 12 residues pruned to eliminate duplicates Z: 11 10.614 1.684 0.670 0.690 0.900 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 24 10.591 1.645 0.317 0.535 0.870 0.478 CB 1.132 25 residues pruned to eliminate duplicates Z: 6 6.207 1.678 0.645 0.787 0.800 0.800 CB 0.977 6 residues pruned to eliminate duplicates Z: 28 13.282 1.691 0.341 0.616 0.889 0.593 CB 1.136 27 residues pruned to eliminate duplicates Z: 9 5.666 1.635 0.240 0.575 0.875 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 54 27.858 1.965 0.615 0.474 0.925 0.623 CB 1.339 93 residues pruned to eliminate duplicates Z: 39 31.530 2.188 0.643 0.546 0.895 0.553 CB 1.520 39 residues pruned to eliminate duplicates Z: 76 45.892 2.124 0.614 0.581 0.907 0.573 CB 1.577 76 residues pruned to eliminate duplicates Z: 96 45.439 2.018 0.607 0.569 0.905 0.589 CB 1.485 87 residues pruned to eliminate duplicates Z: 17 28.410 2.250 0.611 0.788 0.938 0.562 CB 1.623 17 residues pruned to eliminate duplicates Z: 57 38.873 2.076 0.722 0.563 0.911 0.518 CB 1.501 73 residues pruned to eliminate duplicates Z: 80 41.209 2.083 0.571 0.547 0.899 0.557 CB 1.505 79 residues pruned to eliminate duplicates Z: 16 46.449 2.481 0.997 0.856 0.933 0.667 CB 1.912 34 residues pruned to eliminate duplicates Z: 20 30.564 2.140 0.614 0.755 1.000 0.737 CB 1.617 20 residues pruned to eliminate duplicates Z: 46 40.322 2.187 0.543 0.625 0.956 0.667 CA 1.656 46 residues pruned to eliminate duplicates Z: 79 41.353 2.079 0.518 0.537 0.910 0.590 CB 1.571 79 residues pruned to eliminate duplicates Z: 48 33.020 2.098 0.608 0.552 0.872 0.596 CA 1.556 48 residues pruned to eliminate duplicates Z: 71 31.914 1.955 0.478 0.540 0.886 0.600 CB 1.433 43 residues pruned to eliminate duplicates Z: 19 28.539 2.244 0.629 0.702 0.889 0.667 CA 1.722 19 residues pruned to eliminate duplicates Z: 106 41.958 1.988 0.543 0.541 0.895 0.543 CB 1.432 106 residues pruned to eliminate duplicates Z: 8 6.412 1.847 0.024 0.560 1.000 0.714 CA 1.208 8 residues pruned to eliminate duplicates Z: 76 44.869 2.134 0.526 0.566 0.933 0.680 CB 1.600 76 residues pruned to eliminate duplicates Z: 80 47.648 2.109 0.554 0.599 0.949 0.620 CB 1.568 80 residues pruned to eliminate duplicates Z: 75 39.451 2.091 0.454 0.527 0.905 0.581 CB 1.622 75 residues pruned to eliminate duplicates Z: 64 34.031 2.037 0.488 0.587 0.857 0.635 CB 1.518 64 residues pruned to eliminate duplicates Z: 74 44.212 2.131 0.521 0.556 0.918 0.644 CB 1.646 74 residues pruned to eliminate duplicates Z: 89 42.374 2.031 0.507 0.560 0.920 0.545 CB 1.512 89 residues pruned to eliminate duplicates Z: 60 33.918 1.992 0.585 0.540 0.915 0.627 CB 1.470 60 residues pruned to eliminate duplicates Z: 97 45.013 2.011 0.607 0.568 0.927 0.625 CB 1.437 97 residues pruned to eliminate duplicates Z: 79 47.347 2.120 0.552 0.596 0.936 0.641 CB 1.589 79 residues pruned to eliminate duplicates Z: 36 28.542 2.151 0.588 0.540 0.886 0.629 CA 1.532 36 residues pruned to eliminate duplicates Z: 78 46.505 2.109 0.568 0.599 0.922 0.597 CB 1.582 78 residues pruned to eliminate duplicates Z: 57 36.007 2.018 0.535 0.575 0.982 0.518 CB 1.471 57 residues pruned to eliminate duplicates Z: 46 37.616 2.184 0.593 0.620 0.889 0.667 CA 1.620 46 residues pruned to eliminate duplicates Z: 19 17.406 1.848 0.584 0.664 0.944 0.556 CB 1.275 19 residues pruned to eliminate duplicates Z: 47 32.464 1.987 0.615 0.593 0.935 0.587 CB 1.460 47 residues pruned to eliminate duplicates Z: 49 34.076 1.968 0.611 0.584 0.979 0.604 CB 1.462 49 residues pruned to eliminate duplicates Z: 78 47.574 2.125 0.590 0.594 0.935 0.649 CB 1.569 78 residues pruned to eliminate duplicates Z: 18 19.192 1.936 0.654 0.761 0.941 0.529 CB 1.225 18 residues pruned to eliminate duplicates Z: 20 16.939 1.874 0.492 0.756 0.895 0.632 CB 1.237 20 residues pruned to eliminate duplicates Z: 43 29.544 2.020 0.547 0.587 0.905 0.595 CB 1.483 43 residues pruned to eliminate duplicates Z: 46 25.340 1.974 0.452 0.538 0.889 0.556 CB 1.428 46 residues pruned to eliminate duplicates Z: 47 31.158 2.006 0.502 0.598 0.957 0.522 CB 1.452 48 residues pruned to eliminate duplicates Z: 14 21.200 1.898 0.526 0.884 1.000 0.692 CB 1.467 14 residues pruned to eliminate duplicates Z: 43 27.626 1.983 0.481 0.568 0.929 0.500 CB 1.463 43 residues pruned to eliminate duplicates Z: 50 32.167 1.989 0.586 0.608 0.918 0.633 CB 1.432 50 residues pruned to eliminate duplicates Z: 47 30.448 2.024 0.571 0.613 0.870 0.543 CB 1.459 47 residues pruned to eliminate duplicates Z: 91 43.962 2.041 0.574 0.550 0.922 0.544 CB 1.489 91 residues pruned to eliminate duplicates Z: 21 16.960 1.865 0.526 0.663 0.950 0.650 CB 1.206 21 residues pruned to eliminate duplicates Z: 44 29.358 2.009 0.472 0.579 0.930 0.628 CB 1.508 44 residues pruned to eliminate duplicates Z: 47 35.257 2.014 0.625 0.632 0.957 0.565 CB 1.467 47 residues pruned to eliminate duplicates Z: 7 2.743 1.484 0.361 0.300 0.667 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 47 34.057 2.028 0.535 0.638 0.957 0.674 CB 1.482 47 residues pruned to eliminate duplicates Z: 47 30.159 2.012 0.438 0.621 0.935 0.630 CB 1.467 47 residues pruned to eliminate duplicates Z: 47 32.077 2.011 0.577 0.647 0.935 0.587 CB 1.390 47 residues pruned to eliminate duplicates Z: 41 26.339 2.004 0.333 0.635 0.925 0.700 CB 1.485 41 residues pruned to eliminate duplicates Z: 45 27.862 1.959 0.542 0.581 0.932 0.568 CB 1.381 45 residues pruned to eliminate duplicates Z: 25 24.210 2.088 0.690 0.504 0.875 0.667 CB 1.594 25 residues pruned to eliminate duplicates Z: 29 27.124 2.066 0.762 0.598 0.821 0.607 CB 1.561 29 residues pruned to eliminate duplicates Z: 25 27.592 2.033 0.692 0.642 0.875 0.667 CB 1.639 25 residues pruned to eliminate duplicates Z: 29 27.824 2.054 0.693 0.563 0.964 0.571 CB 1.475 29 residues pruned to eliminate duplicates Z: 30 28.976 2.019 0.679 0.610 0.931 0.690 CB 1.536 30 residues pruned to eliminate duplicates Z: 20 27.797 2.107 0.575 0.649 0.947 0.632 CB 1.765 20 residues pruned to eliminate duplicates Z: 48 30.683 2.013 0.474 0.595 0.957 0.596 CB 1.439 48 residues pruned to eliminate duplicates Z: 82 40.644 2.054 0.522 0.567 0.914 0.617 CB 1.483 82 residues pruned to eliminate duplicates Z: 31 26.807 2.030 0.589 0.570 0.933 0.600 CB 1.520 31 residues pruned to eliminate duplicates Z: 33 29.169 2.022 0.718 0.577 0.969 0.594 CB 1.423 33 residues pruned to eliminate duplicates Z: 51 26.787 1.982 0.538 0.570 0.860 0.540 CB 1.351 51 residues pruned to eliminate duplicates Z: 79 49.382 2.128 0.659 0.622 0.910 0.667 CB 1.551 79 residues pruned to eliminate duplicates Z: 43 33.814 2.047 0.598 0.606 0.976 0.571 CB 1.477 43 residues pruned to eliminate duplicates Z: 44 36.708 2.025 0.763 0.625 0.953 0.581 CB 1.461 44 residues pruned to eliminate duplicates Z: 47 37.592 2.020 0.619 0.654 0.978 0.609 CB 1.501 47 residues pruned to eliminate duplicates Z: 45 29.908 2.019 0.585 0.574 0.909 0.545 CB 1.443 45 residues pruned to eliminate duplicates Z: 25 20.217 1.879 0.719 0.616 0.792 0.625 CB 1.446 25 residues pruned to eliminate duplicates Z: 7 7.243 1.747 0.548 0.735 0.833 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 6 2.283 1.358 -0.005 0.329 1.000 0.400 O 0.911 Z: 14 13.934 1.852 0.216 0.696 1.000 0.538 CB 1.434 3 residues pruned to eliminate duplicates Z: 12 14.018 1.913 0.184 0.774 1.000 0.727 CB 1.465 17 residues pruned to eliminate duplicates Z: 12 14.129 1.821 0.281 0.855 0.909 0.727 CB 1.481 12 residues pruned to eliminate duplicates Z: 12 20.796 1.832 0.607 0.905 1.000 0.818 N 1.515 11 residues pruned to eliminate duplicates Z: 9 12.680 1.936 0.260 0.843 0.875 0.500 N 1.564 9 residues pruned to eliminate duplicates Z: 14 12.682 1.756 0.366 0.662 0.923 0.615 N 1.367 14 residues pruned to eliminate duplicates Z: 24 15.932 1.790 0.265 0.613 1.000 0.565 CB 1.319 13 residues pruned to eliminate duplicates Z: 13 17.537 1.820 0.496 0.836 1.000 0.500 CB 1.392 13 residues pruned to eliminate duplicates Z: 13 10.909 1.847 0.120 0.676 0.833 0.667 CA 1.553 13 residues pruned to eliminate duplicates Z: 12 16.484 1.847 0.404 0.816 1.000 0.727 CA 1.457 12 residues pruned to eliminate duplicates Z: 28 18.533 1.791 0.402 0.710 0.963 0.704 CB 1.218 28 residues pruned to eliminate duplicates Z: 25 20.441 1.796 0.338 0.830 0.917 0.708 CB 1.424 25 residues pruned to eliminate duplicates Z: 24 15.838 1.838 0.161 0.797 0.913 0.783 CB 1.306 24 residues pruned to eliminate duplicates Z: 22 12.729 1.798 0.320 0.632 0.905 0.762 CB 1.142 22 residues pruned to eliminate duplicates Z: 13 13.382 1.858 0.216 0.871 1.000 0.917 CB 1.247 13 residues pruned to eliminate duplicates Z: 38 17.720 1.740 0.536 0.656 0.838 0.486 CB 1.125 38 residues pruned to eliminate duplicates Z: 16 11.724 1.839 0.339 0.777 0.867 0.733 CB 1.111 16 residues pruned to eliminate duplicates Z: 44 22.157 1.747 0.516 0.673 0.884 0.628 CB 1.230 92 residues pruned to eliminate duplicates Z: 28 14.377 1.809 0.384 0.635 0.889 0.667 CB 1.096 Z: 14 16.850 1.861 0.387 0.912 1.000 0.769 CB 1.282 14 residues pruned to eliminate duplicates Z: 15 14.681 1.802 0.496 0.842 0.929 0.714 CB 1.167 15 residues pruned to eliminate duplicates Z: 26 13.237 1.862 0.324 0.668 0.920 0.480 CB 0.999 26 residues pruned to eliminate duplicates Z: 13 17.293 1.877 0.428 0.909 1.000 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 33 22.054 1.774 0.463 0.737 0.906 0.500 CB 1.339 20 residues pruned to eliminate duplicates Z: 13 18.487 1.895 0.598 0.886 1.000 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 45 23.112 1.806 0.507 0.667 0.886 0.500 CB 1.238 86 residues pruned to eliminate duplicates Z: 21 18.447 1.912 0.587 0.713 0.900 0.550 CB 1.245 Z: 10 10.162 1.709 0.641 0.627 0.889 0.333 CA 1.206 10 residues pruned to eliminate duplicates Z: 9 8.027 1.895 0.170 0.681 0.875 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 26 12.884 1.845 0.371 0.638 0.880 0.480 CB 1.017 23 residues pruned to eliminate duplicates Z: 9 10.380 1.785 1.056 0.670 0.750 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 10 8.751 1.740 0.724 0.672 0.778 0.444 CB 1.067 9 residues pruned to eliminate duplicates Z: 10 9.360 1.679 0.849 0.747 0.778 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 11 8.441 1.680 0.541 0.752 0.800 0.600 CB 1.030 11 residues pruned to eliminate duplicates Z: 12 10.020 1.701 0.408 0.715 0.909 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 24 18.224 1.918 0.489 0.706 0.957 0.565 CB 1.154 26 residues pruned to eliminate duplicates Z: 18 30.678 2.147 0.636 0.902 0.941 0.588 CB 1.606 18 residues pruned to eliminate duplicates Z: 52 49.920 2.140 0.695 0.827 0.922 0.725 CB 1.576 51 residues pruned to eliminate duplicates Z: 17 30.383 2.197 0.582 0.909 0.938 0.688 CA 1.655 17 residues pruned to eliminate duplicates Z: 51 49.718 2.135 0.601 0.817 0.960 0.720 CB 1.627 51 residues pruned to eliminate duplicates Z: 51 47.266 2.124 0.527 0.808 0.980 0.720 CB 1.609 51 residues pruned to eliminate duplicates Z: 57 46.716 2.084 0.642 0.735 0.964 0.768 CB 1.532 58 residues pruned to eliminate duplicates Z: 18 34.945 2.098 0.870 0.914 0.941 0.529 CB 1.623 18 residues pruned to eliminate duplicates Z: 50 46.699 2.107 0.589 0.811 0.959 0.673 CB 1.585 50 residues pruned to eliminate duplicates Z: 32 39.118 2.114 0.625 0.787 0.935 0.677 CB 1.698 32 residues pruned to eliminate duplicates Z: 56 45.843 2.090 0.670 0.732 0.927 0.782 CB 1.551 56 residues pruned to eliminate duplicates Z: 51 46.467 2.076 0.607 0.783 0.960 0.720 CB 1.598 51 residues pruned to eliminate duplicates Z: 30 35.901 2.134 0.767 0.754 0.897 0.483 CB 1.572 30 residues pruned to eliminate duplicates Z: 51 47.997 2.070 0.633 0.809 0.980 0.720 CB 1.566 51 residues pruned to eliminate duplicates Z: 58 48.712 2.103 0.652 0.739 0.965 0.684 CB 1.554 58 residues pruned to eliminate duplicates Z: 51 49.038 2.079 0.755 0.798 0.940 0.760 CB 1.558 51 residues pruned to eliminate duplicates Z: 49 53.536 2.140 0.726 0.819 0.958 0.708 CB 1.655 49 residues pruned to eliminate duplicates Z: 51 47.334 2.063 0.614 0.785 0.980 0.740 CB 1.597 51 residues pruned to eliminate duplicates Z: 50 46.487 2.105 0.628 0.800 0.918 0.796 CB 1.623 50 residues pruned to eliminate duplicates Z: 35 37.407 2.041 0.823 0.685 0.941 0.500 CB 1.547 35 residues pruned to eliminate duplicates Z: 50 48.679 2.107 0.624 0.784 0.980 0.714 CB 1.615 50 residues pruned to eliminate duplicates Z: 27 39.038 2.170 0.875 0.781 0.885 0.500 CA 1.661 27 residues pruned to eliminate duplicates Z: 50 50.120 2.112 0.690 0.806 0.939 0.837 CB 1.636 50 residues pruned to eliminate duplicates Z: 50 47.290 2.138 0.538 0.788 0.980 0.796 CB 1.628 50 residues pruned to eliminate duplicates Z: 51 49.566 2.132 0.680 0.806 0.920 0.600 CB 1.629 51 residues pruned to eliminate duplicates Z: 50 50.345 2.112 0.703 0.789 0.980 0.735 CB 1.583 51 residues pruned to eliminate duplicates Z: 15 19.812 1.973 0.601 0.816 0.929 0.714 CB 1.372 15 residues pruned to eliminate duplicates Z: 60 43.728 2.067 0.648 0.710 0.915 0.678 CB 1.509 60 residues pruned to eliminate duplicates Z: 15 24.781 1.977 0.828 0.824 0.929 0.643 CB 1.491 15 residues pruned to eliminate duplicates Z: 49 55.440 2.142 0.761 0.822 0.958 0.625 CB 1.675 49 residues pruned to eliminate duplicates Z: 15 27.528 2.002 0.854 0.819 1.000 0.571 CB 1.504 15 residues pruned to eliminate duplicates Z: 56 48.222 2.102 0.723 0.716 0.927 0.745 CB 1.593 56 residues pruned to eliminate duplicates Z: 58 47.356 2.094 0.684 0.735 0.947 0.544 CB 1.520 58 residues pruned to eliminate duplicates Z: 50 47.404 2.103 0.627 0.788 0.959 0.633 CB 1.601 50 residues pruned to eliminate duplicates Z: 49 53.044 2.145 0.647 0.823 0.979 0.667 CB 1.673 49 residues pruned to eliminate duplicates Z: 35 28.217 1.984 0.488 0.780 0.882 0.735 CB 1.451 35 residues pruned to eliminate duplicates Z: 49 51.969 2.138 0.677 0.815 0.938 0.667 CB 1.696 49 residues pruned to eliminate duplicates Z: 19 25.984 2.065 0.639 0.911 0.889 0.667 CB 1.443 19 residues pruned to eliminate duplicates Z: 49 54.930 2.143 0.723 0.820 0.979 0.667 CB 1.661 49 residues pruned to eliminate duplicates Z: 19 27.973 2.076 0.826 0.896 0.889 0.611 CB 1.402 19 residues pruned to eliminate duplicates Z: 52 55.966 2.108 0.849 0.813 0.980 0.647 CB 1.562 51 residues pruned to eliminate duplicates Z: 18 31.294 2.162 0.836 0.937 0.882 0.706 CB 1.507 18 residues pruned to eliminate duplicates Z: 50 51.801 2.102 0.780 0.779 0.959 0.592 CB 1.611 50 residues pruned to eliminate duplicates Z: 50 53.716 2.104 0.838 0.801 0.939 0.714 CB 1.624 50 residues pruned to eliminate duplicates Z: 18 34.461 2.050 1.109 0.930 0.941 0.529 CB 1.437 18 residues pruned to eliminate duplicates Z: 19 31.468 2.087 0.943 0.929 0.889 0.611 CB 1.439 19 residues pruned to eliminate duplicates Z: 49 56.385 2.139 0.773 0.818 0.979 0.625 CB 1.664 50 residues pruned to eliminate duplicates Z: 18 35.379 2.143 0.920 0.941 0.941 0.471 CB 1.538 18 residues pruned to eliminate duplicates Z: 17 36.982 2.164 0.974 0.941 1.000 0.375 CB 1.502 17 residues pruned to eliminate duplicates Z: 19 33.295 2.074 0.991 0.930 0.944 0.500 CB 1.407 19 residues pruned to eliminate duplicates Z: 50 50.771 2.084 0.912 0.775 0.939 0.531 CB 1.520 50 residues pruned to eliminate duplicates Z: 18 32.627 2.152 0.932 0.899 0.882 0.588 CB 1.542 18 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 35 B: 12 C: 106 D: 74 CC for partial structure against native data = 36.09 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.451, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.789 for dens.mod. cycle 10 TimeTaking 67.48