++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:03:15 on 15 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: ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.ins Phases from ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phi Native data from ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.hkl Listing output to ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.lst Phases output to ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phs Poly-Ala trace output to ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 26716 Reflections read from file ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.phi 26716 Reflections read from file ./2gb5-2.3-parrot-noncs/2gb5-2.3-parrot-noncs.hkl 26716 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000636h^2 +0.000724k^2 +0.000632l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 256 x 256 x 37 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.705 = 0.300, Contrast = 0.382, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.440, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1809 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 21.257 1.771 1.117 0.774 0.955 0.773 CB 0.993 B: 12 10.644 1.934 0.695 0.434 0.909 0.455 CB 1.153 C: 10 8.349 1.726 1.070 0.358 0.889 0.556 CB 1.021 7 residues pruned to eliminate duplicates D: 20 26.390 1.878 1.133 0.872 1.000 0.737 CB 1.101 23 residues pruned to eliminate duplicates E: 16 21.378 1.753 0.885 0.868 1.000 0.733 CA 1.222 F: 8 6.394 1.748 0.595 0.562 0.714 0.286 CB 1.142 G: 15 7.063 1.643 0.451 0.302 0.857 0.429 CB 1.151 H: 14 15.598 1.806 0.508 0.822 1.000 0.769 CB 1.202 I: 22 22.701 1.831 0.979 0.844 0.952 0.762 CB 1.068 22 residues pruned to eliminate duplicates J: 14 9.346 1.811 0.435 0.443 1.000 0.308 CB 1.058 12 residues pruned to eliminate duplicates K: 12 7.945 1.755 0.341 0.484 0.818 0.545 CB 1.264 L: 6 3.693 1.770 0.383 0.404 0.600 0.400 CB 1.244 M: 12 15.454 1.818 0.924 0.606 1.000 0.636 CB 1.204 N: 11 9.210 1.586 0.777 0.523 0.900 0.900 CB 1.123 O: 24 13.146 1.741 0.871 0.488 0.826 0.478 CB 1.030 P: 13 8.666 1.509 0.758 0.425 0.917 0.583 N 1.112 Q: 18 19.311 1.633 0.968 0.904 0.941 0.941 CB 1.102 17 residues pruned to eliminate duplicates R: 11 11.108 1.749 0.879 0.520 0.800 0.600 CB 1.310 S: 19 14.908 1.603 0.827 0.826 0.889 0.722 CB 1.018 14 residues pruned to eliminate duplicates T: 22 11.412 1.691 0.740 0.445 0.714 0.524 CB 1.254 15 residues pruned to eliminate duplicates U: 20 11.193 1.863 0.811 0.359 0.737 0.263 CB 1.203 5 residues pruned to eliminate duplicates V: 15 7.268 1.701 0.797 0.422 0.786 0.571 CB 0.876 15 residues pruned to eliminate duplicates W: 28 19.940 1.833 0.758 0.525 0.852 0.556 CB 1.365 29 residues pruned to eliminate duplicates X: 15 11.660 1.741 0.617 0.466 0.857 0.429 CB 1.337 Y: 19 19.981 1.834 0.480 0.864 0.944 0.944 CB 1.346 Z: 6 7.782 1.647 0.730 0.696 0.800 0.400 CB 1.277 Z: 18 15.291 1.754 0.689 0.525 0.882 0.529 CB 1.384 26 residues pruned to eliminate duplicates Z: 21 21.191 1.791 0.953 0.857 0.900 0.700 CB 1.110 19 residues pruned to eliminate duplicates Z: 11 6.339 1.669 0.654 0.373 0.700 0.400 CB 1.189 7 residues pruned to eliminate duplicates Z: 14 7.866 1.793 0.538 0.372 0.692 0.462 CB 1.311 8 residues pruned to eliminate duplicates Z: 9 5.868 1.739 0.920 0.350 0.750 0.500 CB 0.975 Z: 16 11.785 1.686 0.457 0.826 0.933 0.800 CB 1.001 16 residues pruned to eliminate duplicates Z: 19 13.822 1.687 0.804 0.617 0.833 0.611 CB 1.150 11 residues pruned to eliminate duplicates Z: 9 6.646 1.750 0.668 0.476 0.750 0.500 CB 1.099 Z: 28 23.374 1.869 0.784 0.531 0.889 0.519 N 1.472 36 residues pruned to eliminate duplicates Z: 19 19.192 1.753 0.987 0.920 0.944 0.611 CB 0.969 19 residues pruned to eliminate duplicates Z: 13 14.084 1.678 0.558 0.772 0.917 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 10 2.629 1.505 0.666 0.206 0.556 0.222 CB 0.891 Z: 20 21.606 1.847 0.924 0.857 0.947 0.526 CB 1.085 20 residues pruned to eliminate duplicates Z: 20 20.271 1.851 0.652 0.897 0.947 0.895 CB 1.149 20 residues pruned to eliminate duplicates Z: 16 21.928 1.723 0.912 0.860 1.000 0.600 CA 1.264 15 residues pruned to eliminate duplicates Z: 20 11.136 1.649 0.632 0.458 0.895 0.474 CB 1.108 20 residues pruned to eliminate duplicates Z: 14 16.503 1.685 0.591 0.879 1.000 0.769 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 5.710 1.266 0.551 0.603 1.000 0.667 CA 1.076 9 1.394 1.282 0.491 0.300 0.625 0.250 CB 0.516 ? Z: 20 23.209 1.751 0.949 0.884 1.000 0.684 CB 1.127 21 residues pruned to eliminate duplicates Z: 11 4.415 1.669 0.189 0.351 0.600 0.400 CB 1.378 Z: 20 18.488 1.821 0.607 0.824 0.895 0.737 CB 1.224 20 residues pruned to eliminate duplicates Z: 12 11.065 1.750 0.586 0.483 0.909 0.636 CA 1.345 11 residues pruned to eliminate duplicates Z: 20 13.462 1.704 0.690 0.450 0.895 0.579 CB 1.261 20 residues pruned to eliminate duplicates Z: 17 8.735 1.701 0.641 0.368 0.875 0.688 CB 1.030 17 residues pruned to eliminate duplicates Z: 17 24.316 1.713 0.982 0.952 1.000 0.875 CA 1.233 18 residues pruned to eliminate duplicates Z: 7 4.926 1.934 0.365 0.329 0.667 0.333 CB 1.379 7 residues pruned to eliminate duplicates Z: 26 18.188 1.707 0.504 0.850 0.960 0.840 CB 1.093 26 residues pruned to eliminate duplicates Z: 13 10.674 1.594 0.790 0.542 0.917 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 11 7.004 1.668 0.708 0.399 0.700 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 8 6.138 1.669 -0.014 0.558 1.000 0.857 CB 1.333 Z: 20 22.320 1.804 1.009 0.814 0.947 0.526 CB 1.136 20 residues pruned to eliminate duplicates Z: 10 3.315 1.584 0.316 0.164 0.778 0.333 CB 1.027 Z: 10 13.246 1.697 0.630 0.817 1.000 0.667 CB 1.211 8 residues pruned to eliminate duplicates Z: 8 8.544 1.635 0.723 0.629 1.000 0.571 CB 1.015 Z: 14 6.377 1.736 0.388 0.463 0.692 0.308 CB 1.102 8 residues pruned to eliminate duplicates Z: 15 15.353 1.877 0.804 0.532 0.857 0.643 CB 1.369 15 residues pruned to eliminate duplicates Z: 6 2.694 1.565 0.177 0.392 0.800 0.400 N 0.917 Z: 16 12.362 1.888 0.685 0.493 0.800 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 26 10.951 1.655 0.718 0.362 0.760 0.440 CB 1.175 15 residues pruned to eliminate duplicates Z: 23 20.893 1.782 0.740 0.773 0.955 0.727 CB 1.183 21 residues pruned to eliminate duplicates Z: 8 5.783 1.671 0.319 0.419 1.000 0.286 CA 1.079 8 residues pruned to eliminate duplicates Z: 15 12.398 1.692 0.314 0.868 0.929 0.786 CA 1.173 14 residues pruned to eliminate duplicates Z: 10 4.930 1.757 0.386 0.246 0.667 0.333 CB 1.357 10 residues pruned to eliminate duplicates Z: 19 20.296 1.665 0.779 0.855 0.944 0.667 CB 1.262 19 residues pruned to eliminate duplicates Z: 17 11.931 1.654 1.022 0.463 0.812 0.562 CB 1.140 9 residues pruned to eliminate duplicates Z: 21 16.832 1.764 0.651 0.913 0.800 0.700 CB 1.144 21 residues pruned to eliminate duplicates Z: 6 2.422 1.465 0.881 0.314 0.400 0.400 CA 1.207 Z: 30 12.012 1.698 0.597 0.397 0.724 0.379 CB 1.267 27 residues pruned to eliminate duplicates Z: 7 4.437 1.693 0.296 0.643 0.833 0.500 CB 0.867 Z: 14 17.100 1.667 0.878 0.623 1.000 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 17 11.962 1.647 0.670 0.529 1.000 0.688 CB 1.057 17 residues pruned to eliminate duplicates Z: 6 6.913 1.489 0.445 0.650 1.000 0.600 CA 1.249 Z: 6 3.023 1.573 0.242 0.296 1.000 0.400 CB 0.870 6 residues pruned to eliminate duplicates Z: 6 8.016 1.709 0.813 0.591 0.800 0.800 CB 1.326 6 residues pruned to eliminate duplicates Z: 18 22.622 1.724 0.956 0.892 0.882 0.706 CB 1.325 18 residues pruned to eliminate duplicates Z: 7 3.510 1.493 0.563 0.570 0.667 0.500 CB 0.860 Z: 8 10.169 1.639 0.520 0.715 1.000 0.571 N 1.269 Z: 25 14.438 1.805 0.686 0.611 0.875 0.667 CB 0.996 28 residues pruned to eliminate duplicates Z: 6 3.524 1.628 0.141 0.437 0.800 0.800 CA 1.132 7 1.801 1.511 -0.114 0.343 0.667 0.333 N 0.979 ? Z: 10 4.450 1.700 0.594 0.325 0.556 0.444 CB 1.194 Z: 16 23.906 1.722 1.057 0.906 1.000 0.867 CA 1.239 16 residues pruned to eliminate duplicates Z: 13 9.477 1.601 0.761 0.465 0.750 0.667 CB 1.341 Z: 15 14.625 1.807 0.736 0.526 1.000 0.357 CB 1.215 15 residues pruned to eliminate duplicates Z: 21 20.313 1.883 0.922 0.557 0.900 0.800 CB 1.319 17 residues pruned to eliminate duplicates Z: 8 7.448 1.570 0.361 0.672 0.857 0.429 O 1.312 8 residues pruned to eliminate duplicates Z: 7 7.697 1.498 0.642 0.826 1.000 0.833 CA 0.964 7 residues pruned to eliminate duplicates Z: 10 9.251 1.704 0.388 0.457 1.000 0.556 CB 1.363 11 residues pruned to eliminate duplicates Z: 9 5.042 1.595 0.607 0.490 0.875 0.375 CB 0.803 Z: 9 3.370 1.516 0.777 0.236 0.625 0.375 CB 0.962 Z: 21 21.346 1.841 0.928 0.772 0.900 0.650 CB 1.174 21 residues pruned to eliminate duplicates Z: 14 5.719 1.511 0.648 0.375 0.692 0.538 CB 1.051 14 residues pruned to eliminate duplicates Z: 8 4.860 1.668 0.408 0.331 0.714 0.571 CB 1.317 8 residues pruned to eliminate duplicates Z: 28 19.430 1.760 0.756 0.661 0.926 0.630 CB 1.125 27 residues pruned to eliminate duplicates Z: 6 3.121 1.583 0.105 0.421 0.600 0.600 CA 1.444 Z: 20 21.213 1.780 0.589 0.886 1.000 0.895 CB 1.242 20 residues pruned to eliminate duplicates Z: 24 12.789 1.779 0.599 0.366 0.739 0.565 CB 1.465 30 residues pruned to eliminate duplicates Z: 7 4.124 1.405 0.686 0.239 0.833 0.500 C 1.155 6 1.682 1.483 0.074 0.300 0.600 0.400 O 0.985 ? Z: 10 3.746 1.567 0.423 0.340 0.667 0.222 O 1.000 21 residues pruned to eliminate duplicates Z: 8 7.299 1.549 0.422 0.626 1.000 0.571 CA 1.112 8 residues pruned to eliminate duplicates Z: 10 8.387 1.565 0.926 0.899 0.778 0.333 CB 0.852 Z: 18 19.684 1.739 1.182 0.820 0.824 0.412 CB 1.157 18 residues pruned to eliminate duplicates Z: 7 3.050 1.506 0.363 0.353 0.667 0.500 CB 1.066 Z: 14 11.344 1.734 0.679 0.525 0.846 0.538 CB 1.247 15 residues pruned to eliminate duplicates Z: 22 18.214 1.815 0.440 0.878 0.952 0.952 CB 1.159 22 residues pruned to eliminate duplicates Z: 7 8.133 1.753 0.973 0.376 0.833 0.500 CA 1.315 9 residues pruned to eliminate duplicates Z: 8 11.101 1.736 0.827 0.691 0.857 0.857 N 1.296 Z: 12 5.318 1.466 0.336 0.407 0.727 0.273 CA 1.240 12 residues pruned to eliminate duplicates Z: 13 15.703 1.854 0.713 0.668 1.000 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 7.837 1.566 0.735 0.369 0.769 0.538 CB 1.196 14 residues pruned to eliminate duplicates Z: 30 18.309 1.761 0.697 0.603 0.931 0.690 CB 1.108 30 residues pruned to eliminate duplicates Z: 9 3.141 1.507 0.326 0.392 0.750 0.500 CB 0.830 10 residues pruned to eliminate duplicates Z: 16 8.861 1.581 0.566 0.320 1.000 0.400 CB 1.126 7 residues pruned to eliminate duplicates Z: 11 4.092 1.646 0.635 0.242 0.600 0.500 CB 1.080 6 residues pruned to eliminate duplicates Z: 11 10.188 1.651 0.385 0.483 1.000 0.600 N 1.433 Z: 9 3.846 1.440 0.473 0.389 0.750 0.625 CB 0.961 Z: 9 12.794 1.846 0.828 0.553 1.000 0.750 CA 1.272 6 1.452 1.481 -0.188 0.366 0.800 0.600 CB 0.779 ? Z: 7 8.954 1.720 0.473 0.699 0.833 0.667 N 1.445 7 residues pruned to eliminate duplicates Z: 13 4.925 1.529 0.421 0.357 0.667 0.417 CB 1.145 13 residues pruned to eliminate duplicates Z: 10 3.476 1.424 0.397 0.274 0.889 0.556 CB 0.846 Z: 9 5.773 1.705 0.197 0.387 0.875 0.375 CB 1.289 9 residues pruned to eliminate duplicates Z: 8 10.052 1.576 0.626 0.810 0.857 0.571 CA 1.320 6 residues pruned to eliminate duplicates Z: 37 15.915 1.723 0.574 0.536 0.861 0.611 CB 1.096 38 residues pruned to eliminate duplicates Z: 6 4.987 1.596 0.362 0.775 1.000 0.800 CB 0.805 Z: 18 17.606 1.865 0.842 0.549 0.824 0.647 N 1.439 17 residues pruned to eliminate duplicates Z: 6 2.876 1.414 0.505 0.472 0.800 0.600 N 0.777 Z: 8 13.305 1.674 0.752 0.696 1.000 0.857 O 1.435 9 residues pruned to eliminate duplicates Z: 15 5.508 1.649 0.169 0.280 0.929 0.500 CB 1.055 15 residues pruned to eliminate duplicates Z: 17 23.705 1.685 1.046 0.914 1.000 0.875 CA 1.216 17 residues pruned to eliminate duplicates Z: 9 11.360 1.641 0.723 0.599 1.000 0.625 N 1.293 8 residues pruned to eliminate duplicates Z: 11 16.157 1.878 0.821 0.497 1.000 0.600 CB 1.498 20 residues pruned to eliminate duplicates Z: 8 2.891 1.400 0.875 0.216 0.714 0.429 CB 0.814 Z: 15 13.522 1.633 0.771 0.837 0.929 0.429 CB 1.006 15 residues pruned to eliminate duplicates Z: 8 3.854 1.286 0.755 0.416 0.857 0.429 CB 0.822 Z: 12 9.304 1.742 0.688 0.497 0.818 0.636 CA 1.170 12 residues pruned to eliminate duplicates Z: 14 16.111 1.790 0.965 0.501 0.923 0.538 CA 1.375 14 residues pruned to eliminate duplicates Z: 21 10.544 1.523 0.601 0.407 0.850 0.450 CB 1.255 8 residues pruned to eliminate duplicates Z: 39 18.516 1.773 0.777 0.503 0.789 0.526 CB 1.204 42 residues pruned to eliminate duplicates Z: 9 2.748 1.495 0.078 0.324 0.875 0.500 CB 0.836 9 residues pruned to eliminate duplicates Z: 13 13.962 1.850 0.721 0.611 0.917 0.667 CB 1.243 23 residues pruned to eliminate duplicates Z: 21 21.885 1.796 0.737 0.868 1.000 0.850 CB 1.146 21 residues pruned to eliminate duplicates Z: 12 4.634 1.485 0.526 0.226 0.727 0.455 CA 1.168 6 residues pruned to eliminate duplicates Z: 10 10.746 1.712 0.602 0.561 1.000 0.556 N 1.231 10 residues pruned to eliminate duplicates Z: 19 19.430 1.855 0.551 0.923 0.889 0.833 CB 1.258 19 residues pruned to eliminate duplicates Z: 17 13.177 1.865 0.817 0.421 0.812 0.312 CB 1.299 17 residues pruned to eliminate duplicates Z: 23 14.968 1.677 0.300 0.844 0.909 0.818 CB 1.198 23 residues pruned to eliminate duplicates Z: 17 16.914 1.768 1.043 0.496 0.812 0.500 N 1.448 17 residues pruned to eliminate duplicates Z: 12 4.745 1.585 0.481 0.445 0.818 0.545 CB 0.788 Z: 12 13.746 1.845 0.904 0.449 0.909 0.818 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 7.720 1.688 0.672 0.458 0.900 0.400 CB 1.004 11 residues pruned to eliminate duplicates Z: 12 8.971 1.574 0.673 0.799 1.000 0.727 CB 0.791 12 residues pruned to eliminate duplicates Z: 15 22.672 1.832 0.916 0.919 1.000 0.929 CB 1.216 15 residues pruned to eliminate duplicates Z: 8 6.277 1.652 0.285 0.590 0.857 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 9 4.413 1.555 0.345 0.330 0.875 0.250 CB 1.027 Z: 7 5.014 1.624 -0.140 0.703 1.000 0.667 CB 1.219 Z: 10 6.830 1.714 0.129 0.535 0.889 0.444 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 6.348 1.651 0.480 0.414 1.000 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 15 11.659 1.639 0.835 0.507 0.857 0.643 N 1.200 7 residues pruned to eliminate duplicates Z: 16 13.823 1.627 0.500 0.829 0.933 0.800 CA 1.179 16 residues pruned to eliminate duplicates Z: 19 11.531 1.721 0.664 0.442 0.833 0.722 CB 1.210 19 residues pruned to eliminate duplicates Z: 8 7.218 1.589 0.475 0.516 1.000 0.714 N 1.145 Z: 16 13.792 1.610 0.540 0.858 0.933 0.667 CB 1.133 16 residues pruned to eliminate duplicates Z: 23 15.009 1.763 0.718 0.561 0.955 0.364 CB 1.043 30 residues pruned to eliminate duplicates Z: 7 3.630 1.622 0.130 0.329 0.833 0.833 N 1.170 6 residues pruned to eliminate duplicates Z: 19 17.914 1.806 0.778 0.877 0.944 0.667 CB 1.011 19 residues pruned to eliminate duplicates 6 1.576 1.237 0.186 0.454 0.800 0.800 CB 0.629 ? Z: 10 3.121 1.539 1.013 0.192 0.444 0.111 CB 1.092 Z: 6 6.896 1.598 0.380 0.654 1.000 1.000 CA 1.212 Z: 7 5.119 1.609 0.345 0.519 0.833 0.833 CB 1.137 5 residues pruned to eliminate duplicates Z: 8 6.059 1.576 0.325 0.741 0.857 0.714 CB 1.031 7 residues pruned to eliminate duplicates Z: 17 25.260 1.702 1.009 0.931 1.000 0.688 CB 1.291 17 residues pruned to eliminate duplicates Z: 16 16.598 1.631 0.648 0.914 1.000 0.800 CB 1.128 16 residues pruned to eliminate duplicates Z: 17 11.107 1.698 0.719 0.514 0.938 0.562 CB 1.001 17 residues pruned to eliminate duplicates Z: 6 3.345 1.420 0.602 0.552 1.000 0.600 CB 0.625 Z: 8 9.960 1.728 0.866 0.570 1.000 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 11 4.827 1.428 0.865 0.412 0.800 0.500 CB 0.786 Z: 7 6.582 1.593 0.392 0.733 1.000 0.667 CB 0.983 8 residues pruned to eliminate duplicates Z: 9 14.799 1.920 1.080 0.889 1.000 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 7 2.400 1.259 0.576 0.289 0.667 0.333 N 0.938 Z: 14 6.476 1.618 0.558 0.306 0.769 0.385 CB 1.149 14 residues pruned to eliminate duplicates Z: 30 20.160 1.833 0.857 0.481 0.793 0.655 CB 1.414 30 residues pruned to eliminate duplicates Z: 14 9.430 1.676 0.483 0.347 0.846 0.538 N 1.469 14 residues pruned to eliminate duplicates Z: 13 12.915 1.722 0.806 0.622 0.917 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 13 11.318 1.658 0.667 0.502 0.917 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 7 2.633 1.292 0.541 0.249 0.667 0.667 CB 1.081 Z: 10 8.271 1.567 0.775 0.497 0.889 0.778 CA 1.118 4 residues pruned to eliminate duplicates Z: 7 5.404 1.335 0.595 0.489 1.000 0.500 N 1.048 Z: 30 20.382 1.735 0.680 0.634 0.966 0.724 CB 1.186 30 residues pruned to eliminate duplicates Z: 14 9.678 1.644 0.650 0.482 0.846 0.692 CB 1.191 14 residues pruned to eliminate duplicates Z: 7 4.391 1.706 -0.323 0.791 1.000 0.833 CB 1.202 Z: 10 10.870 1.608 0.577 0.740 0.889 0.778 CA 1.296 10 residues pruned to eliminate duplicates Z: 16 15.045 1.666 0.777 0.767 0.867 0.733 CB 1.195 14 residues pruned to eliminate duplicates Z: 12 2.913 1.305 0.383 0.135 0.818 0.545 N 0.937 6 residues pruned to eliminate duplicates Z: 14 8.560 1.564 0.715 0.452 0.769 0.615 CB 1.209 14 residues pruned to eliminate duplicates Z: 9 5.372 1.624 0.418 0.552 0.875 0.500 CB 0.896 Z: 6 2.034 1.258 0.253 0.364 0.600 0.400 CB 1.113 Z: 14 15.885 1.784 0.814 0.522 0.923 0.462 N 1.444 14 residues pruned to eliminate duplicates Z: 16 18.486 1.847 0.888 0.735 0.867 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 6 4.924 1.293 0.309 0.866 1.000 0.800 CB 0.952 Z: 24 21.606 1.804 0.637 0.719 1.000 0.783 CB 1.251 21 residues pruned to eliminate duplicates Z: 7 6.396 1.545 0.326 0.592 1.000 0.833 CA 1.167 6 residues pruned to eliminate duplicates Z: 19 22.390 1.883 0.823 0.875 0.944 0.944 CB 1.183 19 residues pruned to eliminate duplicates Z: 8 7.213 1.754 0.694 0.577 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 9 7.209 1.477 0.734 0.515 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates 6 1.296 1.403 -0.101 0.391 0.600 0.400 O 0.860 ? Z: 10 4.799 1.663 0.365 0.353 0.889 0.667 CB 0.930 Z: 10 2.542 1.414 0.350 0.320 0.556 0.444 CB 0.974 Z: 8 3.159 1.396 0.429 0.322 0.714 0.714 CB 1.019 6 1.891 1.335 0.258 0.290 0.600 0.400 CB 1.062 ? Z: 13 9.068 1.552 0.677 0.300 1.000 0.583 CA 1.258 12 residues pruned to eliminate duplicates Z: 8 3.047 1.640 0.508 0.302 0.571 0.429 CB 1.017 8 residues pruned to eliminate duplicates 8 1.875 1.164 0.253 0.452 0.857 0.571 N 0.595 ? Z: 8 3.914 1.645 0.269 0.420 0.714 0.429 CB 1.078 8 residues pruned to eliminate duplicates Z: 9 4.933 1.423 0.261 0.559 0.875 0.375 CB 1.049 Z: 6 2.847 1.181 0.285 0.628 1.000 0.600 O 0.744 Z: 17 9.888 1.570 0.953 0.396 0.812 0.750 CB 1.108 12 residues pruned to eliminate duplicates Z: 6 2.387 1.218 0.268 0.293 0.800 0.400 CA 1.090 Z: 6 2.722 1.677 0.140 0.849 1.000 1.000 CB 0.472 Z: 6 3.881 1.484 0.208 0.519 0.800 0.600 N 1.188 6 residues pruned to eliminate duplicates Z: 19 20.634 1.829 0.989 0.907 0.944 0.611 CB 1.007 19 residues pruned to eliminate duplicates Z: 20 10.305 1.648 0.527 0.341 0.947 0.421 CB 1.180 20 residues pruned to eliminate duplicates Z: 8 4.177 1.555 0.041 0.568 0.714 0.571 CB 1.279 Z: 8 11.141 1.741 0.730 0.677 0.857 0.286 CB 1.385 8 residues pruned to eliminate duplicates Z: 8 6.339 1.452 0.429 0.686 1.000 0.714 CA 0.974 8 residues pruned to eliminate duplicates 8 1.169 1.357 0.076 0.228 0.571 0.143 CB 0.728 ? Z: 9 4.712 1.595 0.765 0.289 0.750 0.500 N 1.000 9 residues pruned to eliminate duplicates 6 0.708 1.264 0.249 0.560 0.800 0.400 CB 0.236 ? Z: 15 17.190 1.656 0.661 0.886 1.000 0.643 CA 1.205 15 residues pruned to eliminate duplicates 8 1.693 1.372 0.019 0.309 0.714 0.429 CB 0.793 ? Z: 8 6.005 1.470 0.630 0.343 1.000 0.429 N 1.124 Z: 6 3.663 1.329 0.697 0.613 0.800 0.600 CB 0.815 6 residues pruned to eliminate duplicates Z: 6 3.187 1.252 0.588 0.414 0.800 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 9 5.716 1.653 0.600 0.177 1.000 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 7 8.317 1.550 0.528 0.750 0.833 0.333 O 1.377 7 residues pruned to eliminate duplicates Z: 8 4.006 1.412 0.555 0.355 0.857 0.714 CB 0.941 Z: 11 4.249 1.535 0.377 0.297 0.800 0.400 CB 0.997 Z: 21 8.039 1.670 0.569 0.346 0.700 0.250 CB 1.158 21 residues pruned to eliminate duplicates Z: 18 12.775 1.817 0.760 0.455 0.941 0.647 CB 1.077 16 residues pruned to eliminate duplicates Z: 25 16.068 1.638 0.979 0.610 0.875 0.542 CB 1.042 26 residues pruned to eliminate duplicates Z: 12 7.028 1.644 0.572 0.541 0.818 0.636 CB 0.963 12 residues pruned to eliminate duplicates Z: 7 2.442 1.386 0.301 0.392 0.667 0.500 C 0.929 Z: 17 24.329 1.666 1.126 0.904 1.000 0.750 CB 1.223 17 residues pruned to eliminate duplicates Z: 22 22.433 1.853 0.984 0.788 1.000 0.524 CB 1.034 22 residues pruned to eliminate duplicates Z: 17 10.131 1.726 0.704 0.469 0.875 0.562 CB 1.015 12 residues pruned to eliminate duplicates 362 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 16 D: 32 E: 7 F: 17 G: 51 H: 12 I: 10 J: 40 K: 9 L: 7 M: 29 N: 8 O: 10 P: 10 Q: 60 R: 17 S: 7 CC for partial structure against native data = 31.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.432, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.627, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1824 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 28.556 2.018 1.032 0.884 0.950 0.800 CB 1.185 B: 16 21.331 1.981 0.433 0.842 1.000 0.933 N 1.446 C: 15 23.318 2.020 0.670 0.869 0.929 0.714 CA 1.453 15 residues pruned to eliminate duplicates D: 17 25.654 1.868 0.818 0.922 1.000 0.875 CA 1.327 E: 17 23.800 1.795 0.769 0.842 1.000 0.625 CB 1.396 17 residues pruned to eliminate duplicates F: 24 23.763 1.921 0.803 0.737 0.913 0.739 CB 1.266 G: 21 24.348 2.030 0.476 0.908 0.950 0.900 CB 1.358 21 residues pruned to eliminate duplicates H: 7 13.200 1.843 0.586 0.856 1.000 0.667 CB 1.360 7 residues pruned to eliminate duplicates I: 15 23.226 1.995 0.736 0.849 1.000 0.714 CA 1.329 16 residues pruned to eliminate duplicates J: 15 21.410 1.953 0.618 0.874 0.929 0.857 CB 1.419 16 residues pruned to eliminate duplicates K: 22 24.451 2.020 0.607 0.847 0.952 0.762 CB 1.281 22 residues pruned to eliminate duplicates L: 17 20.119 1.909 0.362 0.873 1.000 0.812 CB 1.409 17 residues pruned to eliminate duplicates M: 22 29.484 1.981 0.899 0.865 1.000 0.667 CB 1.253 24 residues pruned to eliminate duplicates N: 15 22.686 1.991 0.696 0.899 0.929 0.857 CB 1.382 15 residues pruned to eliminate duplicates O: 21 30.226 2.047 1.011 0.913 0.950 0.700 CB 1.223 21 residues pruned to eliminate duplicates P: 19 25.306 2.032 0.787 0.942 1.000 0.722 CB 1.139 19 residues pruned to eliminate duplicates Q: 20 20.134 1.870 0.842 0.468 0.947 0.579 CA 1.463 R: 22 25.115 1.985 0.566 0.838 1.000 0.905 CB 1.317 22 residues pruned to eliminate duplicates S: 15 17.184 1.740 0.379 0.870 1.000 0.929 CA 1.397 T: 26 22.577 1.826 0.414 0.828 0.960 0.840 CB 1.373 22 residues pruned to eliminate duplicates U: 12 14.673 2.001 0.758 0.520 0.909 0.636 CB 1.356 V: 6 7.560 1.731 0.857 0.585 0.800 0.600 N 1.211 W: 22 28.178 1.981 0.771 0.882 1.000 0.762 CB 1.268 22 residues pruned to eliminate duplicates X: 21 16.620 1.907 0.548 0.453 0.900 0.600 CB 1.468 12 residues pruned to eliminate duplicates Y: 24 20.677 1.976 0.363 0.857 0.957 0.783 CB 1.233 24 residues pruned to eliminate duplicates Z: 16 20.821 1.767 0.742 0.896 1.000 0.733 CB 1.251 15 residues pruned to eliminate duplicates Z: 18 27.667 1.809 0.859 0.913 1.000 1.000 CA 1.412 16 residues pruned to eliminate duplicates Z: 20 32.947 2.059 0.932 0.938 1.000 0.947 CB 1.322 21 residues pruned to eliminate duplicates Z: 16 16.966 1.986 0.571 0.509 0.933 0.533 CA 1.492 Z: 7 4.825 1.811 0.277 0.543 0.833 0.833 N 0.979 Z: 15 24.961 1.968 0.979 0.861 0.929 0.714 CB 1.355 14 residues pruned to eliminate duplicates Z: 16 21.153 2.019 0.603 0.649 0.933 0.667 CB 1.574 16 residues pruned to eliminate duplicates Z: 11 8.128 1.781 0.680 0.470 0.800 0.600 CA 1.107 Z: 27 19.513 1.834 0.460 0.770 0.885 0.808 CB 1.271 27 residues pruned to eliminate duplicates Z: 15 22.574 1.996 0.535 0.876 1.000 0.929 CA 1.431 15 residues pruned to eliminate duplicates Z: 18 9.181 1.650 0.596 0.449 0.765 0.588 CB 1.166 7 residues pruned to eliminate duplicates Z: 24 25.581 1.912 0.859 0.864 0.957 0.957 CB 1.150 24 residues pruned to eliminate duplicates Z: 32 16.963 1.925 0.539 0.408 0.839 0.516 CB 1.350 10 residues pruned to eliminate duplicates Z: 17 8.782 1.684 0.589 0.457 0.875 0.438 CB 0.980 Z: 22 13.469 1.787 0.543 0.452 0.905 0.571 CB 1.238 Z: 21 25.647 2.047 0.533 0.902 0.950 0.900 CB 1.372 21 residues pruned to eliminate duplicates Z: 16 11.439 1.967 0.684 0.441 0.800 0.533 CB 1.185 15 residues pruned to eliminate duplicates Z: 20 23.964 1.922 0.937 0.920 0.947 0.895 CB 1.097 20 residues pruned to eliminate duplicates Z: 9 5.676 1.582 0.394 0.561 0.625 0.250 N 1.371 Z: 15 19.317 1.800 0.651 0.877 1.000 0.929 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 8.942 1.723 0.753 0.692 0.667 0.333 CB 1.521 8 residues pruned to eliminate duplicates Z: 16 25.677 1.898 0.878 0.881 0.933 0.800 CA 1.443 17 residues pruned to eliminate duplicates Z: 22 30.254 2.066 0.808 0.767 1.000 0.762 CB 1.395 22 residues pruned to eliminate duplicates Z: 10 15.001 1.622 0.728 0.900 0.889 0.778 N 1.434 Z: 24 24.550 1.969 0.399 0.866 0.957 0.870 CB 1.422 23 residues pruned to eliminate duplicates Z: 28 20.264 1.945 0.767 0.468 0.815 0.593 CB 1.438 29 residues pruned to eliminate duplicates Z: 21 24.116 2.010 0.650 0.798 0.950 0.700 CB 1.318 21 residues pruned to eliminate duplicates Z: 23 27.967 1.953 0.644 0.825 1.000 0.727 CB 1.402 23 residues pruned to eliminate duplicates Z: 8 6.815 1.491 0.600 0.627 0.857 0.429 O 1.118 Z: 18 16.199 1.975 0.466 0.595 1.000 0.647 CA 1.240 19 residues pruned to eliminate duplicates Z: 9 2.925 1.663 -0.031 0.257 0.750 0.625 CB 1.131 Z: 10 13.284 1.667 0.724 0.830 0.778 0.556 CB 1.489 9 residues pruned to eliminate duplicates Z: 8 9.793 1.814 0.736 0.620 0.714 0.571 CB 1.470 8 residues pruned to eliminate duplicates Z: 18 16.632 1.949 0.632 0.484 0.941 0.588 CB 1.369 17 residues pruned to eliminate duplicates Z: 24 26.723 1.908 0.633 0.782 0.957 0.739 CB 1.459 24 residues pruned to eliminate duplicates Z: 16 23.909 1.990 0.565 0.887 1.000 0.933 CA 1.430 16 residues pruned to eliminate duplicates Z: 15 23.150 2.016 0.728 0.817 0.929 0.500 CB 1.453 15 residues pruned to eliminate duplicates Z: 10 14.131 1.642 0.730 0.895 0.889 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 16 15.883 1.977 0.647 0.444 0.933 0.467 CB 1.430 16 residues pruned to eliminate duplicates Z: 25 10.335 1.767 0.508 0.341 0.833 0.375 CB 1.130 Z: 28 28.193 1.952 0.766 0.599 0.926 0.630 CA 1.547 28 residues pruned to eliminate duplicates Z: 15 24.312 1.843 0.731 0.865 1.000 0.857 CA 1.493 14 residues pruned to eliminate duplicates Z: 21 22.468 2.061 0.372 0.888 0.900 0.850 CB 1.422 20 residues pruned to eliminate duplicates Z: 21 23.918 2.059 0.353 0.911 0.950 0.950 CB 1.432 21 residues pruned to eliminate duplicates Z: 18 17.429 1.674 0.550 0.821 0.941 0.824 CB 1.310 18 residues pruned to eliminate duplicates Z: 16 9.138 1.781 0.377 0.377 0.933 0.667 CB 1.176 Z: 6 4.664 1.817 0.291 0.593 0.600 0.600 CA 1.355 6 residues pruned to eliminate duplicates Z: 12 5.058 1.927 -0.094 0.397 0.909 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 13 8.552 1.755 0.737 0.368 0.750 0.333 CB 1.245 Z: 25 23.716 1.813 0.666 0.808 0.958 0.667 CB 1.279 25 residues pruned to eliminate duplicates Z: 8 7.193 1.883 0.461 0.646 0.857 0.286 CB 1.006 8 residues pruned to eliminate duplicates Z: 15 14.734 1.718 0.832 0.537 0.929 0.500 CA 1.300 13 residues pruned to eliminate duplicates Z: 9 6.652 1.641 0.538 0.503 0.750 0.375 N 1.239 9 residues pruned to eliminate duplicates Z: 17 11.187 1.861 0.475 0.377 0.875 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 22 25.704 1.917 0.867 0.889 0.952 0.714 CB 1.185 22 residues pruned to eliminate duplicates Z: 6 4.149 1.612 1.117 0.431 0.600 0.400 CB 0.973 Z: 16 20.226 1.810 0.751 0.818 0.933 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 13 15.031 1.727 0.856 0.558 0.917 0.750 CA 1.395 Z: 23 31.633 2.016 0.908 0.753 1.000 0.727 CB 1.399 23 residues pruned to eliminate duplicates Z: 29 26.539 1.947 0.679 0.673 0.929 0.714 CB 1.408 32 residues pruned to eliminate duplicates Z: 15 15.763 1.764 0.958 0.509 0.929 0.571 CB 1.302 13 residues pruned to eliminate duplicates Z: 6 6.218 1.772 0.338 0.479 0.800 0.600 CA 1.499 6 residues pruned to eliminate duplicates Z: 11 14.494 1.613 0.479 0.890 1.000 0.800 O 1.383 11 residues pruned to eliminate duplicates Z: 19 12.678 1.852 0.503 0.477 0.889 0.556 CB 1.236 20 residues pruned to eliminate duplicates Z: 14 26.063 2.023 0.898 0.880 1.000 0.846 CB 1.364 14 residues pruned to eliminate duplicates Z: 16 18.912 1.842 0.884 0.469 0.933 0.667 CB 1.555 19 residues pruned to eliminate duplicates Z: 20 19.591 1.931 0.275 0.910 0.895 0.789 CB 1.446 20 residues pruned to eliminate duplicates Z: 14 10.085 1.771 0.549 0.434 0.769 0.538 CB 1.420 16 residues pruned to eliminate duplicates Z: 19 17.784 1.903 0.462 0.556 1.000 0.556 CB 1.426 19 residues pruned to eliminate duplicates Z: 6 6.928 1.616 0.680 0.387 1.000 0.600 CB 1.287 Z: 22 22.335 1.988 0.358 0.890 0.952 0.905 CB 1.364 22 residues pruned to eliminate duplicates Z: 17 16.560 1.833 0.792 0.570 0.938 0.625 CB 1.256 17 residues pruned to eliminate duplicates Z: 59 35.561 1.951 0.698 0.596 0.931 0.586 CB 1.381 55 residues pruned to eliminate duplicates Z: 18 16.964 1.889 0.747 0.488 0.941 0.412 CB 1.340 17 residues pruned to eliminate duplicates Z: 18 25.899 1.829 0.843 0.941 0.941 0.941 CA 1.374 18 residues pruned to eliminate duplicates Z: 21 16.869 1.904 0.618 0.416 0.900 0.700 CB 1.486 21 residues pruned to eliminate duplicates Z: 42 26.970 1.939 0.666 0.550 0.902 0.634 CB 1.377 44 residues pruned to eliminate duplicates 6 1.711 1.449 0.738 0.527 0.800 0.400 CB 0.370 ? Z: 18 25.803 1.775 0.878 0.881 1.000 0.882 CB 1.359 19 residues pruned to eliminate duplicates Z: 6 2.642 1.731 0.121 0.372 0.600 0.400 CB 1.164 Z: 25 17.650 1.895 0.719 0.421 0.792 0.625 N 1.517 25 residues pruned to eliminate duplicates Z: 6 4.727 1.553 0.539 0.443 0.800 0.400 CA 1.172 6 residues pruned to eliminate duplicates Z: 32 15.753 1.825 0.553 0.386 0.839 0.387 CB 1.344 32 residues pruned to eliminate duplicates Z: 31 18.286 1.924 0.468 0.431 0.900 0.600 CB 1.411 31 residues pruned to eliminate duplicates Z: 17 18.832 1.991 0.636 0.539 0.938 0.688 CB 1.485 17 residues pruned to eliminate duplicates Z: 11 18.096 2.016 0.784 0.647 1.000 0.500 CA 1.387 11 residues pruned to eliminate duplicates Z: 16 20.152 1.936 0.927 0.515 0.867 0.667 CB 1.585 19 residues pruned to eliminate duplicates Z: 26 15.890 1.873 0.593 0.437 0.800 0.520 CB 1.421 17 residues pruned to eliminate duplicates Z: 11 7.573 1.852 0.532 0.382 0.800 0.400 CB 1.196 13 residues pruned to eliminate duplicates Z: 23 14.933 1.780 0.462 0.498 0.909 0.500 N 1.348 36 residues pruned to eliminate duplicates Z: 19 12.153 1.965 0.505 0.412 0.722 0.444 CB 1.471 19 residues pruned to eliminate duplicates Z: 12 8.629 1.668 0.483 0.461 0.909 0.545 N 1.204 6 1.762 1.673 0.027 0.788 1.000 0.600 CB 0.356 ? Z: 24 23.402 2.024 0.480 0.709 0.913 0.696 CB 1.475 24 residues pruned to eliminate duplicates Z: 19 11.607 1.879 0.801 0.446 0.833 0.611 CB 1.026 13 residues pruned to eliminate duplicates Z: 6 7.240 1.805 0.893 0.447 1.000 0.800 CB 1.001 6 residues pruned to eliminate duplicates Z: 7 3.714 1.760 0.070 0.370 0.667 0.500 O 1.387 Z: 17 22.344 1.844 0.807 0.799 0.938 0.688 CA 1.376 17 residues pruned to eliminate duplicates Z: 17 13.068 1.844 0.650 0.405 0.812 0.500 CA 1.461 17 residues pruned to eliminate duplicates Z: 30 16.088 1.755 0.627 0.409 0.862 0.586 CB 1.335 30 residues pruned to eliminate duplicates Z: 13 16.475 2.021 0.671 0.632 0.917 0.583 CA 1.357 13 residues pruned to eliminate duplicates 7 1.744 1.241 0.354 0.244 0.833 0.500 CB 0.684 ? Z: 7 7.518 1.635 0.487 0.711 0.833 0.500 N 1.251 7 residues pruned to eliminate duplicates Z: 6 7.285 1.812 0.330 0.492 1.000 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 3.131 1.576 0.559 0.551 0.800 0.400 CB 0.678 Z: 22 19.900 1.757 0.753 0.647 1.000 0.524 CB 1.229 20 residues pruned to eliminate duplicates Z: 10 13.120 1.625 0.690 0.900 0.889 0.889 CA 1.280 10 residues pruned to eliminate duplicates 6 1.580 1.529 0.041 0.297 0.600 0.400 CB 0.928 ? Z: 8 4.235 1.621 0.178 0.517 1.000 0.571 CB 0.825 Z: 19 17.497 1.753 0.766 0.471 0.944 0.611 CA 1.452 19 residues pruned to eliminate duplicates Z: 16 28.533 1.894 0.882 0.944 0.933 0.667 CA 1.534 16 residues pruned to eliminate duplicates Z: 11 3.018 1.509 0.087 0.362 0.600 0.500 CB 1.126 Z: 18 23.147 1.775 0.912 0.888 0.882 0.647 CB 1.351 18 residues pruned to eliminate duplicates Z: 18 26.324 1.814 0.946 0.897 0.941 0.824 CB 1.376 18 residues pruned to eliminate duplicates Z: 14 27.587 2.091 0.808 0.889 0.923 0.615 CB 1.578 14 residues pruned to eliminate duplicates Z: 46 21.489 1.875 0.673 0.525 0.800 0.511 CB 1.245 46 residues pruned to eliminate duplicates Z: 11 7.359 1.833 0.280 0.387 0.900 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 9 4.459 1.625 -0.032 0.462 0.875 0.375 N 1.191 9 residues pruned to eliminate duplicates Z: 19 13.097 1.800 0.597 0.450 0.778 0.389 CB 1.454 19 residues pruned to eliminate duplicates Z: 23 22.349 1.899 0.565 0.809 0.955 0.727 CB 1.283 23 residues pruned to eliminate duplicates Z: 10 10.201 1.716 0.664 0.647 0.778 0.444 CA 1.335 10 residues pruned to eliminate duplicates Z: 6 7.255 1.672 0.639 0.877 0.800 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 12 10.356 1.858 0.591 0.501 0.909 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 25 20.769 1.934 0.739 0.560 0.958 0.583 CA 1.240 27 residues pruned to eliminate duplicates Z: 14 19.733 1.898 0.474 0.927 1.000 1.000 CA 1.371 14 residues pruned to eliminate duplicates Z: 12 7.225 1.574 0.739 0.322 0.909 0.545 CA 1.065 12 residues pruned to eliminate duplicates Z: 15 10.611 1.861 0.628 0.397 0.929 0.571 CB 1.124 15 residues pruned to eliminate duplicates Z: 11 6.282 1.751 0.068 0.455 0.800 0.400 CB 1.390 Z: 7 4.584 1.675 0.715 0.645 0.833 0.500 CB 0.683 Z: 9 2.360 1.571 0.279 0.246 0.500 0.500 CB 1.113 Z: 7 2.289 1.661 0.059 0.300 0.667 0.500 CB 0.996 Z: 11 4.758 1.670 0.366 0.317 0.700 0.300 CB 1.154 Z: 6 6.972 1.564 1.115 0.617 0.800 0.600 CA 1.055 Z: 29 25.682 1.931 0.648 0.575 0.929 0.607 CA 1.528 29 residues pruned to eliminate duplicates Z: 20 26.903 1.916 0.969 0.896 0.947 0.789 CB 1.237 20 residues pruned to eliminate duplicates Z: 29 24.866 1.984 0.599 0.667 0.929 0.714 CB 1.368 29 residues pruned to eliminate duplicates Z: 7 8.345 1.691 0.420 0.854 0.833 0.667 CB 1.258 8 residues pruned to eliminate duplicates Z: 10 5.523 1.663 0.519 0.467 0.778 0.444 CB 0.969 8 residues pruned to eliminate duplicates Z: 10 4.699 1.500 0.749 0.246 0.667 0.444 CA 1.201 Z: 12 13.494 1.918 0.785 0.520 0.818 0.636 CB 1.423 12 residues pruned to eliminate duplicates Z: 14 8.781 1.871 0.413 0.436 0.846 0.538 CB 1.164 14 residues pruned to eliminate duplicates Z: 25 12.750 1.762 0.536 0.421 0.875 0.583 CB 1.194 25 residues pruned to eliminate duplicates Z: 8 13.045 1.850 0.603 0.843 1.000 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 7 10.920 1.704 0.804 0.783 0.833 0.667 N 1.356 7 residues pruned to eliminate duplicates Z: 18 18.511 1.663 0.561 0.891 1.000 0.824 CB 1.243 18 residues pruned to eliminate duplicates Z: 15 25.365 1.861 0.790 0.919 1.000 0.929 CA 1.434 15 residues pruned to eliminate duplicates Z: 6 3.184 1.504 0.310 0.554 0.800 0.600 CB 0.857 6 residues pruned to eliminate duplicates Z: 25 22.398 1.821 0.907 0.487 0.917 0.625 N 1.456 37 residues pruned to eliminate duplicates Z: 14 18.166 1.830 0.676 0.612 1.000 0.615 CA 1.477 14 residues pruned to eliminate duplicates Z: 12 8.704 1.686 0.480 0.481 0.818 0.636 CB 1.310 Z: 31 22.228 1.852 0.693 0.516 0.867 0.500 CB 1.469 31 residues pruned to eliminate duplicates Z: 10 17.780 1.987 0.811 0.612 1.000 0.778 CB 1.482 17 residues pruned to eliminate duplicates Z: 19 19.468 1.789 0.717 0.526 1.000 0.556 CA 1.457 19 residues pruned to eliminate duplicates Z: 43 27.778 1.919 0.740 0.544 0.905 0.571 CB 1.360 43 residues pruned to eliminate duplicates Z: 21 25.223 2.030 0.465 0.887 0.950 0.900 CB 1.439 21 residues pruned to eliminate duplicates Z: 6 7.564 1.759 0.939 0.394 0.800 0.400 CA 1.387 Z: 14 6.651 1.575 0.457 0.441 0.846 0.615 CB 1.010 16 residues pruned to eliminate duplicates Z: 41 24.872 1.875 0.721 0.531 0.850 0.600 CA 1.391 51 residues pruned to eliminate duplicates Z: 28 16.999 1.741 0.808 0.529 0.778 0.444 CB 1.299 28 residues pruned to eliminate duplicates Z: 10 11.781 1.638 0.728 0.757 0.889 0.667 N 1.242 10 residues pruned to eliminate duplicates Z: 13 5.233 1.418 0.394 0.453 0.833 0.667 CB 0.962 Z: 23 26.342 1.991 0.589 0.763 0.955 0.682 CB 1.472 23 residues pruned to eliminate duplicates Z: 9 6.272 1.452 0.805 0.460 0.750 0.500 N 1.176 Z: 9 10.555 1.727 0.771 0.599 0.875 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 15 26.095 2.077 0.638 0.766 1.000 0.714 CB 1.619 15 residues pruned to eliminate duplicates Z: 10 4.438 1.531 0.154 0.328 0.778 0.333 CA 1.300 9 residues pruned to eliminate duplicates Z: 30 22.013 1.907 0.626 0.589 0.897 0.655 CB 1.350 30 residues pruned to eliminate duplicates Z: 11 13.553 1.566 0.805 0.868 0.900 0.700 CB 1.232 10 residues pruned to eliminate duplicates Z: 8 3.426 1.377 0.232 0.370 0.857 0.571 N 1.024 Z: 18 26.559 1.780 0.994 0.884 1.000 0.412 CA 1.311 17 residues pruned to eliminate duplicates Z: 8 4.360 1.559 0.293 0.383 0.857 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 13 6.437 1.614 0.221 0.434 0.833 0.583 CB 1.212 13 residues pruned to eliminate duplicates Z: 6 2.601 1.418 -0.163 0.558 1.000 0.600 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 10.942 1.769 0.687 0.610 0.875 0.875 O 1.335 Z: 9 5.140 1.572 0.302 0.575 0.875 0.500 CB 0.944 Z: 8 2.219 1.506 0.215 0.338 0.714 0.429 N 0.765 Z: 27 12.367 1.802 0.548 0.375 0.808 0.462 CB 1.230 27 residues pruned to eliminate duplicates Z: 17 20.130 1.772 0.806 0.852 1.000 0.688 CB 1.163 17 residues pruned to eliminate duplicates Z: 6 3.144 1.571 0.341 0.258 0.800 0.400 CA 1.101 Z: 9 10.146 1.842 0.659 0.563 0.875 0.750 N 1.262 9 residues pruned to eliminate duplicates Z: 39 27.264 1.995 0.663 0.560 0.868 0.711 CA 1.449 39 residues pruned to eliminate duplicates Z: 7 2.440 1.524 0.114 0.451 0.667 0.500 CB 0.926 Z: 7 8.827 1.784 0.652 0.537 0.833 0.500 CA 1.415 Z: 20 11.167 1.791 0.478 0.482 0.895 0.474 CB 1.101 20 residues pruned to eliminate duplicates Z: 14 5.815 1.734 0.458 0.324 0.692 0.462 CB 1.119 14 residues pruned to eliminate duplicates Z: 7 2.593 1.740 0.585 0.376 0.667 0.500 CB 0.657 Z: 6 3.427 1.366 0.777 0.374 0.800 0.600 CB 0.902 Z: 12 11.947 1.689 0.630 0.556 0.909 0.545 N 1.363 12 residues pruned to eliminate duplicates Z: 19 6.760 1.647 0.353 0.424 0.833 0.556 CB 0.929 19 residues pruned to eliminate duplicates Z: 6 8.050 1.844 0.421 0.634 1.000 0.600 CA 1.211 6 residues pruned to eliminate duplicates Z: 6 3.410 1.512 0.639 0.395 0.600 0.400 O 1.145 Z: 8 4.948 1.629 0.930 0.252 0.714 0.429 N 1.108 Z: 18 25.608 1.817 0.732 0.945 1.000 0.941 CB 1.366 18 residues pruned to eliminate duplicates Z: 6 5.991 1.752 0.650 0.605 1.000 0.600 CB 0.839 6 residues pruned to eliminate duplicates Z: 6 8.016 1.732 0.567 0.463 1.000 0.600 N 1.372 7 residues pruned to eliminate duplicates Z: 20 18.619 2.015 0.109 0.889 0.947 0.947 CA 1.452 20 residues pruned to eliminate duplicates Z: 20 20.732 2.034 0.254 0.927 1.000 0.895 CB 1.307 20 residues pruned to eliminate duplicates Z: 6 2.651 1.465 0.847 0.183 0.600 0.400 N 1.069 6 residues pruned to eliminate duplicates Z: 18 15.132 1.807 0.768 0.513 0.882 0.647 CB 1.286 18 residues pruned to eliminate duplicates 7 1.605 1.445 0.326 0.254 0.500 0.333 CB 0.907 ? Z: 15 9.544 1.776 0.456 0.455 0.786 0.429 CB 1.314 19 residues pruned to eliminate duplicates Z: 12 7.975 1.724 0.500 0.357 0.818 0.455 CB 1.326 10 residues pruned to eliminate duplicates Z: 7 2.511 1.054 0.721 0.719 0.667 0.500 O 0.695 Z: 10 15.466 1.756 0.931 0.710 1.000 0.778 CA 1.256 9 residues pruned to eliminate duplicates Z: 17 11.965 1.775 0.530 0.485 0.875 0.688 CB 1.278 17 residues pruned to eliminate duplicates Z: 21 13.885 1.848 0.503 0.450 0.850 0.500 CB 1.384 21 residues pruned to eliminate duplicates Z: 9 2.047 1.395 0.346 0.400 0.750 0.625 CB 0.571 9 residues pruned to eliminate duplicates Z: 22 22.137 1.995 0.372 0.755 0.952 0.810 CB 1.477 22 residues pruned to eliminate duplicates Z: 22 25.238 2.003 0.584 0.762 0.952 0.857 CB 1.444 22 residues pruned to eliminate duplicates Z: 25 20.445 1.950 0.711 0.494 0.917 0.708 CB 1.373 24 residues pruned to eliminate duplicates Z: 8 7.538 1.759 0.470 0.731 0.714 0.429 CA 1.252 8 residues pruned to eliminate duplicates Z: 9 13.674 1.704 0.568 0.780 1.000 0.750 CA 1.414 10 residues pruned to eliminate duplicates Z: 29 22.136 1.934 0.649 0.685 0.857 0.607 CB 1.292 29 residues pruned to eliminate duplicates Z: 11 7.433 1.672 0.347 0.579 0.900 0.600 CB 1.074 11 residues pruned to eliminate duplicates Z: 10 7.047 1.696 0.522 0.372 0.889 0.444 N 1.174 10 residues pruned to eliminate duplicates Z: 6 2.551 1.276 0.534 0.289 0.800 0.400 N 0.924 Z: 11 9.904 1.702 0.782 0.524 0.800 0.600 CB 1.260 12 residues pruned to eliminate duplicates Z: 19 17.171 1.902 0.600 0.592 1.000 0.611 CB 1.218 17 residues pruned to eliminate duplicates 7 1.973 1.470 0.395 0.248 0.667 0.500 CB 0.788 ? Z: 11 4.066 1.464 0.634 0.179 0.800 0.400 N 0.990 Z: 20 8.960 1.826 0.237 0.380 0.789 0.474 CB 1.310 20 residues pruned to eliminate duplicates Z: 6 2.269 1.441 0.373 0.412 0.800 0.400 CB 0.703 Z: 6 2.002 1.426 0.492 0.287 0.800 0.600 CB 0.669 Z: 8 5.331 1.808 0.634 0.291 0.714 0.429 CB 1.207 Z: 6 6.916 1.616 0.770 0.588 1.000 0.800 CA 0.994 11 residues pruned to eliminate duplicates Z: 10 4.460 1.407 0.866 0.316 0.889 0.333 CB 0.781 Z: 41 28.870 1.825 0.825 0.595 0.950 0.675 CB 1.317 40 residues pruned to eliminate duplicates Z: 16 8.237 1.687 0.390 0.356 0.800 0.600 CB 1.325 12 residues pruned to eliminate duplicates Z: 19 10.577 1.844 0.886 0.327 0.833 0.444 CB 1.040 19 residues pruned to eliminate duplicates Z: 20 21.641 1.957 0.317 0.898 1.000 0.789 CB 1.377 20 residues pruned to eliminate duplicates Z: 9 5.974 1.839 0.549 0.247 0.750 0.250 CB 1.325 9 residues pruned to eliminate duplicates Z: 26 13.575 1.794 0.485 0.453 0.840 0.560 CB 1.273 27 residues pruned to eliminate duplicates Z: 6 2.453 1.320 0.398 0.399 0.800 0.800 CB 0.826 Z: 7 4.333 1.265 0.358 0.587 1.000 0.667 CB 0.946 Z: 25 16.270 1.834 0.566 0.483 0.917 0.375 CB 1.284 25 residues pruned to eliminate duplicates Z: 22 25.116 1.979 0.702 0.828 0.905 0.762 CB 1.354 22 residues pruned to eliminate duplicates Z: 39 24.948 1.922 0.613 0.562 0.921 0.632 CB 1.335 39 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 20.216 1.867 0.760 0.528 0.821 0.571 CB 1.377 29 residues pruned to eliminate duplicates Z: 31 21.887 1.850 0.820 0.532 0.900 0.600 CB 1.278 33 residues pruned to eliminate duplicates Z: 7 8.620 1.592 0.740 0.513 1.000 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 12 9.570 1.798 0.766 0.371 0.818 0.455 CB 1.276 19 residues pruned to eliminate duplicates Z: 7 5.481 1.828 0.430 0.286 1.000 0.333 CA 1.090 7 residues pruned to eliminate duplicates Z: 13 7.974 1.810 0.669 0.233 0.833 0.250 CB 1.247 13 residues pruned to eliminate duplicates Z: 14 9.984 1.896 0.387 0.314 0.923 0.231 CB 1.401 11 residues pruned to eliminate duplicates Z: 6 5.869 1.363 0.814 0.453 1.000 0.600 CA 1.114 5 residues pruned to eliminate duplicates Z: 7 6.459 1.644 0.554 0.326 1.000 0.500 CB 1.249 9 residues pruned to eliminate duplicates Z: 6 7.571 1.548 1.072 0.356 1.000 0.800 CA 1.232 6 residues pruned to eliminate duplicates Z: 16 18.389 1.951 0.715 0.512 1.000 0.467 CA 1.402 16 residues pruned to eliminate duplicates Z: 16 18.554 2.001 0.869 0.483 0.867 0.667 CB 1.503 16 residues pruned to eliminate duplicates Z: 15 22.231 2.043 0.914 0.511 1.000 0.643 CB 1.503 15 residues pruned to eliminate duplicates Z: 16 16.136 1.991 0.821 0.515 0.933 0.733 CB 1.213 16 residues pruned to eliminate duplicates Z: 16 19.318 2.052 0.870 0.501 0.867 0.533 CA 1.498 16 residues pruned to eliminate duplicates Z: 17 17.110 2.012 0.785 0.472 0.875 0.562 CB 1.400 17 residues pruned to eliminate duplicates Z: 14 20.991 2.007 0.802 0.605 1.000 0.692 CA 1.457 14 residues pruned to eliminate duplicates Z: 16 19.700 1.990 0.785 0.543 1.000 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 17 18.653 2.025 0.597 0.471 0.938 0.688 CB 1.583 17 residues pruned to eliminate duplicates Z: 41 22.498 1.887 0.693 0.510 0.850 0.600 CB 1.296 41 residues pruned to eliminate duplicates Z: 28 19.355 1.896 0.538 0.601 0.889 0.667 CB 1.305 28 residues pruned to eliminate duplicates Z: 16 11.527 1.874 0.342 0.486 0.867 0.600 CB 1.385 16 residues pruned to eliminate duplicates Z: 31 12.252 1.709 0.536 0.369 0.833 0.333 CB 1.177 31 residues pruned to eliminate duplicates Z: 29 25.203 1.960 0.631 0.662 0.929 0.679 CB 1.380 29 residues pruned to eliminate duplicates Z: 16 8.366 1.644 0.413 0.441 0.867 0.533 CB 1.139 16 residues pruned to eliminate duplicates Z: 20 11.662 1.759 0.419 0.470 0.895 0.368 CB 1.235 20 residues pruned to eliminate duplicates Z: 15 10.231 1.717 0.479 0.488 0.929 0.429 CB 1.174 15 residues pruned to eliminate duplicates Z: 6 4.216 1.489 0.774 0.329 0.800 0.400 CA 1.076 6 residues pruned to eliminate duplicates Z: 40 24.467 1.890 0.707 0.563 0.897 0.718 CB 1.273 40 residues pruned to eliminate duplicates Z: 30 21.087 1.878 0.681 0.617 0.862 0.586 CB 1.288 30 residues pruned to eliminate duplicates Z: 22 22.433 1.968 0.654 0.667 0.952 0.762 CB 1.354 22 residues pruned to eliminate duplicates Z: 32 17.192 1.882 0.598 0.555 0.742 0.613 CB 1.312 32 residues pruned to eliminate duplicates Z: 29 24.135 1.975 0.595 0.532 0.929 0.679 CB 1.510 29 residues pruned to eliminate duplicates Z: 27 27.123 2.023 0.706 0.684 0.962 0.692 CB 1.355 27 residues pruned to eliminate duplicates Z: 18 24.506 2.049 0.793 0.675 0.882 0.706 CB 1.560 18 residues pruned to eliminate duplicates Z: 18 24.430 2.015 0.688 0.720 0.941 0.647 CB 1.517 18 residues pruned to eliminate duplicates Z: 15 15.569 2.002 0.310 0.713 0.857 0.714 CB 1.527 15 residues pruned to eliminate duplicates Z: 19 24.426 1.961 0.793 0.661 1.000 0.722 CB 1.410 19 residues pruned to eliminate duplicates Z: 17 24.544 2.011 0.846 0.726 0.938 0.750 CB 1.437 17 residues pruned to eliminate duplicates Z: 17 24.739 2.049 0.692 0.731 0.938 0.812 CB 1.546 17 residues pruned to eliminate duplicates Z: 33 30.033 1.976 0.817 0.630 0.969 0.688 CB 1.352 34 residues pruned to eliminate duplicates Z: 14 30.467 2.064 0.960 0.891 1.000 0.769 CB 1.501 14 residues pruned to eliminate duplicates Z: 17 22.786 2.055 0.991 0.739 0.875 0.750 CB 1.285 17 residues pruned to eliminate duplicates Z: 17 27.899 2.044 0.991 0.780 0.938 0.875 CB 1.428 17 residues pruned to eliminate duplicates Z: 30 26.454 1.919 0.817 0.678 0.897 0.655 CB 1.334 30 residues pruned to eliminate duplicates Z: 28 33.745 2.018 0.802 0.721 0.963 0.778 CB 1.518 28 residues pruned to eliminate duplicates Z: 15 24.946 1.951 0.805 0.883 0.929 0.714 CA 1.474 15 residues pruned to eliminate duplicates Z: 10 7.061 1.617 0.816 0.335 0.778 0.444 CB 1.233 11 residues pruned to eliminate duplicates Z: 17 31.399 1.893 1.034 0.901 1.000 0.938 CA 1.455 17 residues pruned to eliminate duplicates Z: 18 27.009 1.821 0.998 0.873 1.000 0.647 CA 1.311 18 residues pruned to eliminate duplicates Z: 17 20.649 1.859 0.585 0.802 1.000 0.750 CB 1.346 17 residues pruned to eliminate duplicates Z: 17 27.745 1.939 0.785 0.803 1.000 0.750 CB 1.537 17 residues pruned to eliminate duplicates Z: 19 22.116 1.865 0.969 0.796 0.833 0.611 CB 1.315 19 residues pruned to eliminate duplicates Z: 17 30.009 1.915 1.120 0.853 0.938 0.500 N 1.457 17 residues pruned to eliminate duplicates Z: 19 25.388 1.841 0.902 0.850 0.944 0.500 N 1.340 19 residues pruned to eliminate duplicates Z: 30 18.198 1.848 0.740 0.535 0.793 0.345 CB 1.281 28 residues pruned to eliminate duplicates Z: 17 27.439 1.840 1.006 0.896 0.938 0.688 CB 1.421 17 residues pruned to eliminate duplicates Z: 17 31.963 1.916 1.087 0.855 1.000 0.750 N 1.474 17 residues pruned to eliminate duplicates Z: 10 14.987 1.707 1.093 0.808 1.000 0.667 CB 1.069 10 residues pruned to eliminate duplicates Z: 17 27.484 1.927 0.999 0.855 1.000 0.625 CB 1.317 17 residues pruned to eliminate duplicates Z: 18 29.939 1.905 1.022 0.819 1.000 0.824 CB 1.429 18 residues pruned to eliminate duplicates Z: 18 29.119 1.858 1.136 0.861 1.000 0.706 CB 1.308 18 residues pruned to eliminate duplicates Z: 18 26.622 1.884 0.983 0.819 0.941 0.647 CB 1.392 18 residues pruned to eliminate duplicates Z: 7 4.844 1.309 0.457 0.471 1.000 0.500 CA 1.068 Z: 6 2.999 1.763 0.426 0.406 0.800 0.800 CA 0.736 Z: 6 3.033 1.574 0.379 0.269 1.000 0.800 CA 0.813 Z: 17 19.607 1.917 0.504 0.725 1.000 0.812 CB 1.388 17 residues pruned to eliminate duplicates Z: 18 15.277 1.977 0.584 0.542 0.941 0.588 CA 1.207 18 residues pruned to eliminate duplicates Z: 18 16.734 1.984 0.641 0.559 0.941 0.706 CA 1.251 18 residues pruned to eliminate duplicates Z: 31 23.282 1.853 0.762 0.591 0.867 0.667 CB 1.377 31 residues pruned to eliminate duplicates Z: 30 23.208 1.837 0.826 0.600 0.897 0.724 CB 1.303 30 residues pruned to eliminate duplicates Z: 20 18.404 1.790 0.731 0.637 0.895 0.579 CB 1.339 20 residues pruned to eliminate duplicates Z: 29 27.017 1.906 0.847 0.647 0.893 0.714 CA 1.417 29 residues pruned to eliminate duplicates Z: 28 25.684 1.889 0.733 0.670 0.926 0.630 CB 1.394 28 residues pruned to eliminate duplicates Z: 25 23.509 1.876 0.873 0.602 0.917 0.583 CB 1.353 25 residues pruned to eliminate duplicates Z: 40 19.876 1.907 0.622 0.493 0.846 0.564 CB 1.225 40 residues pruned to eliminate duplicates Z: 41 27.014 1.916 0.711 0.549 0.900 0.625 CB 1.380 41 residues pruned to eliminate duplicates Z: 41 21.382 1.874 0.674 0.466 0.850 0.625 CB 1.312 41 residues pruned to eliminate duplicates Z: 29 23.150 1.931 0.618 0.609 0.929 0.679 CA 1.359 29 residues pruned to eliminate duplicates Z: 43 20.283 1.864 0.473 0.507 0.833 0.571 CB 1.358 43 residues pruned to eliminate duplicates Z: 41 20.386 1.897 0.628 0.474 0.875 0.600 CB 1.224 41 residues pruned to eliminate duplicates Z: 38 19.759 1.863 0.669 0.546 0.838 0.541 CB 1.191 38 residues pruned to eliminate duplicates Z: 35 22.490 1.916 0.594 0.569 0.853 0.647 CB 1.386 35 residues pruned to eliminate duplicates Z: 39 23.759 1.928 0.592 0.529 0.895 0.658 CB 1.364 39 residues pruned to eliminate duplicates Z: 12 9.468 1.921 0.538 0.508 0.818 0.455 CB 1.171 12 residues pruned to eliminate duplicates Z: 19 7.895 1.819 0.335 0.374 0.722 0.500 CB 1.213 19 residues pruned to eliminate duplicates Z: 40 23.815 1.943 0.584 0.553 0.846 0.641 CB 1.391 40 residues pruned to eliminate duplicates Z: 22 6.480 1.778 0.285 0.269 0.762 0.381 CB 1.056 22 residues pruned to eliminate duplicates Z: 9 6.362 1.936 0.637 0.356 0.875 0.375 CB 0.947 Z: 6 4.201 1.604 0.541 0.283 1.000 0.600 CA 0.970 6 residues pruned to eliminate duplicates Z: 12 9.765 1.724 0.605 0.538 0.818 0.545 N 1.252 12 residues pruned to eliminate duplicates Z: 15 16.458 1.740 0.873 0.523 0.929 0.643 CB 1.421 39 residues pruned to eliminate duplicates Z: 7 2.759 1.147 0.461 0.488 1.000 0.500 CB 0.680 7 residues pruned to eliminate duplicates Z: 13 13.854 1.784 0.738 0.490 0.917 0.750 CA 1.422 13 residues pruned to eliminate duplicates Z: 24 16.489 1.794 0.500 0.446 0.957 0.522 N 1.412 24 residues pruned to eliminate duplicates Z: 17 11.496 1.706 0.468 0.454 0.938 0.500 N 1.282 17 residues pruned to eliminate duplicates Z: 29 14.015 1.784 0.588 0.438 0.857 0.464 CB 1.164 29 residues pruned to eliminate duplicates Z: 9 4.751 1.714 0.417 0.404 0.750 0.500 CB 1.020 Z: 10 11.199 1.635 0.953 0.831 0.778 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 12.668 1.603 0.829 0.764 0.800 0.500 CA 1.351 11 residues pruned to eliminate duplicates Z: 9 14.012 1.761 0.707 0.697 0.875 0.625 O 1.574 10 residues pruned to eliminate duplicates Z: 11 12.943 1.581 0.778 0.860 0.800 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 14 10.421 1.491 0.771 0.577 0.769 0.462 O 1.321 10 residues pruned to eliminate duplicates Z: 9 16.752 1.620 1.054 0.807 1.000 0.625 CA 1.362 11 residues pruned to eliminate duplicates Z: 9 9.624 1.646 0.442 0.695 0.875 0.625 CA 1.371 9 residues pruned to eliminate duplicates Z: 10 8.665 1.515 0.518 0.686 0.889 0.667 CA 1.191 10 residues pruned to eliminate duplicates Z: 38 26.693 1.922 0.535 0.596 0.973 0.703 CB 1.395 38 residues pruned to eliminate duplicates Z: 19 10.838 1.704 0.376 0.451 0.889 0.556 CB 1.290 19 residues pruned to eliminate duplicates Z: 35 27.621 1.970 0.612 0.635 0.971 0.676 CB 1.354 35 residues pruned to eliminate duplicates Z: 21 12.800 1.768 0.393 0.428 0.900 0.550 CA 1.392 21 residues pruned to eliminate duplicates Z: 22 14.063 1.816 0.349 0.492 0.905 0.524 CB 1.396 22 residues pruned to eliminate duplicates Z: 13 8.418 1.880 0.499 0.417 0.667 0.417 CB 1.411 13 residues pruned to eliminate duplicates Z: 31 19.328 1.891 0.683 0.449 0.833 0.567 CB 1.402 31 residues pruned to eliminate duplicates Z: 22 14.700 1.884 0.547 0.476 0.857 0.571 CB 1.316 22 residues pruned to eliminate duplicates Z: 18 13.016 1.932 0.355 0.456 0.882 0.647 CA 1.429 18 residues pruned to eliminate duplicates Z: 45 30.560 1.967 0.663 0.566 0.909 0.705 CB 1.453 45 residues pruned to eliminate duplicates Z: 9 11.455 1.766 0.655 0.716 0.875 0.375 CA 1.302 9 residues pruned to eliminate duplicates Z: 33 25.387 2.004 0.554 0.638 0.969 0.781 CB 1.307 33 residues pruned to eliminate duplicates Z: 32 24.677 2.010 0.574 0.640 0.935 0.710 CB 1.313 32 residues pruned to eliminate duplicates Z: 31 27.028 2.013 0.557 0.642 0.967 0.700 CB 1.426 31 residues pruned to eliminate duplicates Z: 19 15.419 1.973 0.394 0.606 0.944 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 34 24.716 1.996 0.596 0.620 0.879 0.576 CB 1.372 34 residues pruned to eliminate duplicates Z: 34 23.980 1.983 0.552 0.613 0.909 0.545 CB 1.340 34 residues pruned to eliminate duplicates Z: 10 11.849 1.939 0.472 0.599 0.889 0.444 CB 1.416 10 residues pruned to eliminate duplicates Z: 31 18.472 1.922 0.642 0.516 0.867 0.400 CB 1.213 31 residues pruned to eliminate duplicates Z: 44 25.927 1.979 0.602 0.572 0.907 0.605 CB 1.282 44 residues pruned to eliminate duplicates Z: 44 27.650 1.963 0.621 0.595 0.907 0.628 CB 1.334 44 residues pruned to eliminate duplicates Z: 34 28.071 1.985 0.770 0.668 0.909 0.667 CB 1.310 34 residues pruned to eliminate duplicates Z: 33 26.446 2.013 0.650 0.649 0.969 0.531 CB 1.265 33 residues pruned to eliminate duplicates Z: 33 25.999 2.029 0.650 0.638 0.906 0.719 CB 1.332 33 residues pruned to eliminate duplicates Z: 35 26.719 1.996 0.637 0.613 0.971 0.588 CB 1.298 35 residues pruned to eliminate duplicates Z: 33 27.987 2.029 0.692 0.644 0.938 0.688 CB 1.343 33 residues pruned to eliminate duplicates Z: 32 23.714 2.030 0.608 0.632 0.871 0.613 CB 1.324 32 residues pruned to eliminate duplicates Z: 35 25.455 1.971 0.768 0.583 0.882 0.588 CB 1.311 35 residues pruned to eliminate duplicates Z: 32 26.034 2.018 0.670 0.629 0.935 0.677 CB 1.313 32 residues pruned to eliminate duplicates Z: 37 24.683 1.935 0.565 0.605 0.944 0.611 CB 1.301 37 residues pruned to eliminate duplicates Z: 35 27.573 1.980 0.660 0.643 0.941 0.706 CB 1.338 35 residues pruned to eliminate duplicates Z: 34 28.554 1.997 0.693 0.622 0.970 0.576 CB 1.352 34 residues pruned to eliminate duplicates Z: 32 28.875 2.030 0.718 0.649 0.968 0.677 CB 1.338 32 residues pruned to eliminate duplicates Z: 30 29.850 2.041 0.736 0.673 0.966 0.586 CB 1.382 35 residues pruned to eliminate duplicates Z: 23 31.306 1.979 0.913 0.863 0.955 0.864 CB 1.355 19 residues pruned to eliminate duplicates Z: 23 26.213 1.964 0.690 0.819 0.909 0.818 CB 1.403 23 residues pruned to eliminate duplicates Z: 23 31.793 2.006 0.817 0.829 0.955 0.773 CB 1.466 23 residues pruned to eliminate duplicates Z: 32 18.260 1.920 0.439 0.425 0.903 0.581 CB 1.421 32 residues pruned to eliminate duplicates Z: 45 28.058 1.964 0.617 0.552 0.932 0.705 CB 1.359 45 residues pruned to eliminate duplicates Z: 24 15.624 1.892 0.465 0.413 0.913 0.478 CB 1.410 24 residues pruned to eliminate duplicates Z: 30 16.815 1.836 0.507 0.439 0.897 0.621 CB 1.340 30 residues pruned to eliminate duplicates Z: 33 18.096 1.915 0.468 0.425 0.906 0.625 CB 1.357 33 residues pruned to eliminate duplicates Z: 33 16.083 1.864 0.409 0.439 0.906 0.562 CB 1.272 33 residues pruned to eliminate duplicates Z: 6 3.611 1.251 0.569 0.464 1.000 0.400 N 0.853 Z: 6 4.087 1.529 0.749 0.278 0.800 0.600 O 1.098 6 residues pruned to eliminate duplicates Z: 20 17.386 1.828 0.802 0.428 0.947 0.632 CB 1.377 20 residues pruned to eliminate duplicates Z: 18 16.325 1.886 0.666 0.490 0.941 0.529 CB 1.352 18 residues pruned to eliminate duplicates Z: 23 14.798 1.754 0.685 0.407 0.864 0.455 CB 1.363 23 residues pruned to eliminate duplicates Z: 6 2.765 1.327 1.141 0.299 0.800 0.200 N 0.681 6 residues pruned to eliminate duplicates Z: 25 14.833 1.807 0.635 0.444 0.792 0.417 CB 1.371 25 residues pruned to eliminate duplicates Z: 18 19.229 1.833 0.705 0.516 1.000 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 19 14.909 1.786 0.745 0.468 0.889 0.611 CB 1.310 19 residues pruned to eliminate duplicates Z: 21 14.782 1.821 0.616 0.440 0.950 0.700 CB 1.258 21 residues pruned to eliminate duplicates Z: 28 14.139 1.755 0.704 0.422 0.741 0.630 CB 1.333 28 residues pruned to eliminate duplicates Z: 6 4.120 1.535 0.513 0.283 0.800 0.200 O 1.266 6 residues pruned to eliminate duplicates Z: 23 17.503 1.884 0.732 0.529 0.864 0.545 CB 1.287 30 residues pruned to eliminate duplicates Z: 7 4.112 1.551 0.665 0.511 0.667 0.167 CB 0.965 7 residues pruned to eliminate duplicates Z: 9 3.424 1.475 0.591 0.203 0.625 0.500 N 1.175 9 residues pruned to eliminate duplicates Z: 9 5.314 1.430 0.650 0.480 0.875 0.500 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 3.779 1.177 0.922 0.428 0.833 0.500 CA 0.882 7 residues pruned to eliminate duplicates Z: 16 13.472 1.806 0.753 0.473 0.933 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 12 11.172 1.688 0.639 0.486 1.000 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 18 12.678 1.773 0.688 0.439 0.824 0.647 CB 1.329 18 residues pruned to eliminate duplicates Z: 6 2.230 1.560 0.406 0.128 0.800 0.400 CB 0.905 6 residues pruned to eliminate duplicates Z: 14 11.382 1.734 0.799 0.470 0.846 0.615 CB 1.233 14 residues pruned to eliminate duplicates Z: 42 21.810 1.901 0.738 0.534 0.829 0.488 CB 1.203 42 residues pruned to eliminate duplicates Z: 13 6.665 1.572 0.793 0.362 0.750 0.250 CB 1.055 19 residues pruned to eliminate duplicates Z: 31 21.957 1.985 0.332 0.697 0.933 0.633 CB 1.357 31 residues pruned to eliminate duplicates Z: 29 24.209 1.980 0.289 0.727 0.964 0.679 CB 1.515 29 residues pruned to eliminate duplicates Z: 8 7.493 1.702 0.808 0.511 0.714 0.143 CB 1.274 8 residues pruned to eliminate duplicates Z: 12 7.528 1.626 0.839 0.372 0.727 0.455 CB 1.198 10 residues pruned to eliminate duplicates Z: 8 13.647 1.642 0.680 0.805 1.000 0.429 N 1.433 9 residues pruned to eliminate duplicates Z: 9 11.940 1.624 0.642 0.852 0.875 0.500 CA 1.338 9 residues pruned to eliminate duplicates Z: 28 18.620 1.971 0.167 0.645 1.000 0.630 CB 1.361 28 residues pruned to eliminate duplicates Z: 45 29.629 1.976 0.654 0.564 0.955 0.659 CB 1.345 45 residues pruned to eliminate duplicates Z: 27 22.674 2.019 0.516 0.674 0.885 0.615 CB 1.399 27 residues pruned to eliminate duplicates Z: 46 25.647 1.957 0.534 0.577 0.911 0.644 CB 1.299 46 residues pruned to eliminate duplicates Z: 27 25.819 2.016 0.567 0.655 0.962 0.654 CB 1.444 27 residues pruned to eliminate duplicates Z: 26 24.051 2.015 0.469 0.691 1.000 0.680 CB 1.364 26 residues pruned to eliminate duplicates Z: 36 29.278 2.024 0.698 0.623 0.943 0.657 CB 1.360 36 residues pruned to eliminate duplicates Z: 23 24.632 2.070 0.414 0.829 0.909 0.864 CB 1.485 23 residues pruned to eliminate duplicates Z: 51 26.586 1.877 0.641 0.571 0.900 0.600 CB 1.266 51 residues pruned to eliminate duplicates Z: 21 25.851 2.074 0.427 0.784 1.000 0.800 CB 1.521 21 residues pruned to eliminate duplicates Z: 22 21.886 2.025 0.532 0.751 0.905 0.762 CB 1.361 22 residues pruned to eliminate duplicates Z: 20 32.324 2.080 0.762 0.863 1.000 0.789 CB 1.484 20 residues pruned to eliminate duplicates Z: 32 20.711 1.903 0.771 0.526 0.806 0.452 CB 1.335 32 residues pruned to eliminate duplicates Z: 24 29.760 2.069 0.706 0.806 0.957 0.783 CB 1.407 24 residues pruned to eliminate duplicates Z: 27 24.801 2.016 0.703 0.686 0.923 0.577 CB 1.294 27 residues pruned to eliminate duplicates Z: 19 35.240 2.113 0.986 0.862 1.000 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 33 21.956 1.929 0.720 0.556 0.844 0.594 CB 1.313 33 residues pruned to eliminate duplicates Z: 24 26.032 2.020 0.797 0.722 0.913 0.652 CB 1.340 24 residues pruned to eliminate duplicates Z: 27 25.113 1.992 0.859 0.664 0.923 0.538 CB 1.237 27 residues pruned to eliminate duplicates Z: 23 28.930 1.998 0.981 0.789 0.909 0.682 CB 1.331 23 residues pruned to eliminate duplicates Z: 22 27.355 2.057 0.938 0.761 0.952 0.619 CB 1.246 22 residues pruned to eliminate duplicates Z: 23 27.801 2.064 0.739 0.764 0.955 0.636 CB 1.368 23 residues pruned to eliminate duplicates Z: 21 28.700 2.085 0.823 0.774 0.950 0.700 CB 1.395 21 residues pruned to eliminate duplicates Z: 23 28.140 2.028 0.987 0.727 0.909 0.818 CB 1.334 23 residues pruned to eliminate duplicates Z: 53 37.842 1.965 0.872 0.620 0.942 0.558 CB 1.352 52 residues pruned to eliminate duplicates Z: 6 3.884 1.508 0.598 0.357 0.800 0.400 CA 1.051 6 residues pruned to eliminate duplicates Z: 33 18.372 1.880 0.647 0.426 0.844 0.375 CB 1.343 33 residues pruned to eliminate duplicates Z: 28 27.240 1.986 0.761 0.558 0.926 0.556 CB 1.531 28 residues pruned to eliminate duplicates Z: 28 23.159 1.953 0.767 0.502 0.852 0.444 CB 1.514 28 residues pruned to eliminate duplicates Z: 28 26.233 1.994 0.715 0.550 0.926 0.519 CB 1.519 28 residues pruned to eliminate duplicates Z: 29 24.337 1.909 0.694 0.527 0.929 0.607 CB 1.491 29 residues pruned to eliminate duplicates Z: 27 26.375 1.993 0.728 0.573 0.923 0.692 CB 1.516 27 residues pruned to eliminate duplicates Z: 30 24.255 1.908 0.751 0.522 0.931 0.586 CB 1.417 30 residues pruned to eliminate duplicates Z: 38 22.675 1.919 0.756 0.474 0.838 0.541 CB 1.356 39 residues pruned to eliminate duplicates Z: 10 5.706 1.479 0.617 0.484 0.778 0.667 CA 1.040 Z: 6 5.546 1.660 0.514 0.434 1.000 1.000 CA 1.057 6 residues pruned to eliminate duplicates Z: 53 31.335 1.963 0.753 0.558 0.827 0.577 CB 1.444 63 residues pruned to eliminate duplicates Z: 29 26.353 1.963 0.668 0.556 0.964 0.643 CB 1.493 29 residues pruned to eliminate duplicates Z: 19 17.390 1.858 0.708 0.510 0.889 0.722 CA 1.439 19 residues pruned to eliminate duplicates Z: 30 20.678 1.876 0.690 0.464 0.862 0.586 CB 1.457 30 residues pruned to eliminate duplicates Z: 29 20.914 1.930 0.640 0.522 0.857 0.500 CB 1.425 29 residues pruned to eliminate duplicates Z: 19 18.210 1.847 0.668 0.504 0.944 0.500 N 1.469 19 residues pruned to eliminate duplicates Z: 29 28.047 1.973 0.758 0.586 0.929 0.607 CB 1.515 29 residues pruned to eliminate duplicates Z: 30 22.507 1.911 0.701 0.482 0.897 0.586 CB 1.460 30 residues pruned to eliminate duplicates Z: 27 28.302 2.030 0.726 0.556 0.923 0.577 CA 1.625 27 residues pruned to eliminate duplicates Z: 32 23.423 1.924 0.700 0.471 0.871 0.581 CB 1.521 32 residues pruned to eliminate duplicates Z: 27 24.873 1.962 0.683 0.607 0.885 0.538 CA 1.509 28 residues pruned to eliminate duplicates 6 1.741 1.677 0.807 0.373 0.800 0.200 CB 0.368 ? Z: 6 5.196 1.585 0.513 0.353 1.000 0.400 N 1.137 5 residues pruned to eliminate duplicates Z: 6 3.516 1.656 0.387 0.361 0.800 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 12 10.386 2.069 0.480 0.460 0.727 0.636 CB 1.465 12 residues pruned to eliminate duplicates Z: 13 13.674 2.016 0.680 0.398 0.917 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 11 9.459 1.942 0.542 0.271 0.900 0.300 CB 1.439 11 residues pruned to eliminate duplicates Z: 12 12.421 2.051 0.552 0.352 1.000 0.182 CB 1.381 12 residues pruned to eliminate duplicates Z: 21 12.391 1.895 0.533 0.405 0.850 0.550 CB 1.240 15 residues pruned to eliminate duplicates Z: 8 2.840 1.366 0.419 0.303 0.714 0.429 CB 0.965 8 residues pruned to eliminate duplicates Z: 18 13.771 1.881 0.895 0.463 0.824 0.588 CB 1.181 18 residues pruned to eliminate duplicates Z: 12 5.991 1.648 0.742 0.312 0.727 0.364 CB 1.066 12 residues pruned to eliminate duplicates Z: 7 5.927 1.743 0.606 0.480 0.667 0.667 N 1.323 Z: 7 3.284 1.316 0.436 0.446 1.000 0.500 CB 0.750 8 residues pruned to eliminate duplicates Z: 7 3.600 1.474 0.294 0.533 0.833 0.500 CB 0.895 Z: 7 4.542 1.454 0.447 0.637 0.833 0.500 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 6.793 1.308 0.972 0.757 1.000 0.400 CB 0.937 6 residues pruned to eliminate duplicates 349 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 44 D: 7 E: 30 F: 65 G: 12 H: 47 I: 27 J: 9 K: 10 L: 61 M: 16 N: 7 CC for partial structure against native data = 31.78 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1884 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 33.802 2.003 0.937 0.888 0.952 0.667 CB 1.438 B: 21 34.589 2.107 0.975 0.888 0.900 0.800 CB 1.487 22 residues pruned to eliminate duplicates C: 21 36.806 2.091 1.036 0.896 1.000 0.800 CB 1.385 21 residues pruned to eliminate duplicates D: 21 35.765 2.042 1.040 0.938 1.000 0.850 CB 1.335 20 residues pruned to eliminate duplicates E: 16 23.497 2.021 0.557 0.866 0.933 0.800 CB 1.512 F: 15 24.788 2.041 0.843 0.803 0.857 0.500 CB 1.577 15 residues pruned to eliminate duplicates G: 17 22.193 1.780 0.676 0.889 1.000 0.750 CB 1.339 H: 16 26.804 2.039 0.696 0.856 0.933 0.800 CB 1.581 16 residues pruned to eliminate duplicates I: 15 31.211 2.070 0.711 0.915 1.000 0.786 CB 1.664 16 residues pruned to eliminate duplicates J: 14 19.671 1.844 0.471 0.907 1.000 1.000 CA 1.430 K: 15 24.262 1.799 0.762 0.871 1.000 0.714 CA 1.491 15 residues pruned to eliminate duplicates L: 14 30.383 2.068 1.005 0.891 0.923 0.769 CA 1.583 15 residues pruned to eliminate duplicates M: 15 31.612 2.034 0.802 0.891 1.000 0.857 CB 1.656 14 residues pruned to eliminate duplicates N: 15 28.818 2.027 0.829 0.890 0.929 0.786 CA 1.610 15 residues pruned to eliminate duplicates O: 22 27.901 2.056 0.534 0.862 1.000 0.810 CB 1.418 22 residues pruned to eliminate duplicates P: 20 31.554 2.088 0.824 0.945 1.000 0.895 CB 1.315 20 residues pruned to eliminate duplicates Q: 21 30.338 2.100 0.729 0.895 0.950 0.850 CB 1.410 21 residues pruned to eliminate duplicates R: 22 27.028 1.968 0.724 0.828 1.000 0.810 CB 1.308 S: 16 23.482 1.975 0.727 0.800 0.933 0.667 CB 1.465 16 residues pruned to eliminate duplicates T: 32 20.347 1.895 0.542 0.492 0.871 0.548 CB 1.447 U: 21 31.110 2.085 0.702 0.904 0.950 0.950 CB 1.470 21 residues pruned to eliminate duplicates V: 15 22.772 2.017 0.736 0.827 0.857 0.786 CB 1.528 15 residues pruned to eliminate duplicates W: 15 26.517 1.999 0.901 0.797 0.929 0.643 CB 1.549 15 residues pruned to eliminate duplicates X: 27 19.057 1.899 0.660 0.507 0.923 0.500 CA 1.276 Y: 21 24.131 1.957 0.636 0.826 0.950 0.900 CB 1.338 21 residues pruned to eliminate duplicates Z: 16 26.571 2.027 0.588 0.893 1.000 0.800 CB 1.529 16 residues pruned to eliminate duplicates Z: 7 6.981 1.623 0.197 0.819 0.833 0.667 CA 1.335 Z: 14 23.824 2.081 0.648 0.848 0.923 0.923 CB 1.548 14 residues pruned to eliminate duplicates Z: 23 16.151 1.779 0.284 0.834 1.000 0.864 CB 1.130 23 residues pruned to eliminate duplicates Z: 21 31.056 2.096 0.703 0.885 0.950 0.850 CB 1.479 21 residues pruned to eliminate duplicates Z: 24 28.712 2.034 0.591 0.835 0.957 0.609 CB 1.449 24 residues pruned to eliminate duplicates Z: 21 18.282 1.757 0.879 0.446 0.900 0.550 CB 1.454 Z: 21 20.812 1.920 0.737 0.830 0.850 0.700 CB 1.234 21 residues pruned to eliminate duplicates Z: 17 20.118 1.719 0.545 0.852 1.000 0.688 CA 1.401 17 residues pruned to eliminate duplicates Z: 23 27.572 2.053 0.586 0.817 0.955 0.773 CB 1.436 23 residues pruned to eliminate duplicates Z: 10 15.622 1.740 0.825 0.792 0.889 0.778 CB 1.428 Z: 6 4.187 1.828 0.503 0.606 0.600 0.400 CB 1.027 6 residues pruned to eliminate duplicates Z: 16 11.404 1.992 0.683 0.434 0.800 0.467 CB 1.176 Z: 14 22.320 1.847 0.596 0.892 1.000 1.000 CA 1.508 14 residues pruned to eliminate duplicates Z: 16 23.310 2.017 0.595 0.802 0.933 0.667 CB 1.541 16 residues pruned to eliminate duplicates Z: 22 20.569 1.940 0.383 0.857 0.952 0.905 CB 1.295 22 residues pruned to eliminate duplicates Z: 15 27.283 2.088 0.663 0.897 1.000 1.000 CB 1.504 14 residues pruned to eliminate duplicates Z: 14 32.441 2.147 0.878 0.925 0.923 0.846 CB 1.697 16 residues pruned to eliminate duplicates Z: 11 20.660 1.732 1.026 0.875 1.000 0.900 CA 1.354 10 residues pruned to eliminate duplicates Z: 21 26.705 2.083 0.455 0.903 0.950 0.950 CB 1.478 21 residues pruned to eliminate duplicates Z: 30 18.478 1.736 0.541 0.482 0.931 0.552 CB 1.403 22 residues pruned to eliminate duplicates Z: 30 26.334 1.962 0.689 0.565 0.931 0.517 CB 1.489 32 residues pruned to eliminate duplicates Z: 21 30.017 1.944 0.774 0.844 1.000 0.750 CB 1.449 20 residues pruned to eliminate duplicates Z: 14 21.851 1.879 0.590 0.918 1.000 1.000 CA 1.431 14 residues pruned to eliminate duplicates Z: 20 16.043 1.874 0.223 0.858 0.947 0.895 CB 1.247 20 residues pruned to eliminate duplicates Z: 30 22.611 1.940 0.631 0.493 0.897 0.552 CB 1.490 30 residues pruned to eliminate duplicates Z: 9 4.406 1.624 0.074 0.418 1.000 0.875 CB 0.973 Z: 20 26.032 2.009 0.774 0.890 0.947 0.842 CB 1.272 20 residues pruned to eliminate duplicates Z: 15 22.535 1.890 0.530 0.832 1.000 0.786 CA 1.564 14 residues pruned to eliminate duplicates Z: 18 15.652 1.679 0.388 0.856 1.000 0.765 CB 1.201 17 residues pruned to eliminate duplicates 7 1.643 1.324 0.961 0.403 0.667 0.667 CB 0.429 ? Z: 31 17.108 1.830 0.444 0.539 0.900 0.700 CB 1.265 30 residues pruned to eliminate duplicates Z: 10 16.977 1.623 0.993 0.849 1.000 0.667 CA 1.297 10 residues pruned to eliminate duplicates Z: 11 11.781 1.743 0.425 0.678 0.900 0.800 N 1.414 Z: 15 22.234 1.834 0.642 0.892 1.000 0.857 CA 1.417 15 residues pruned to eliminate duplicates Z: 10 10.884 1.712 0.837 0.746 1.000 0.667 CB 0.925 Z: 22 14.758 1.824 0.625 0.409 0.857 0.571 CA 1.394 Z: 24 14.997 1.940 0.426 0.370 0.826 0.478 CB 1.574 22 residues pruned to eliminate duplicates Z: 25 16.880 1.898 0.611 0.477 0.958 0.583 CB 1.204 25 residues pruned to eliminate duplicates Z: 22 23.089 1.936 0.585 0.841 1.000 0.762 CB 1.224 22 residues pruned to eliminate duplicates Z: 16 23.009 1.981 0.655 0.855 0.933 0.800 CB 1.432 16 residues pruned to eliminate duplicates Z: 35 19.760 1.913 0.519 0.542 0.882 0.647 CB 1.269 21 residues pruned to eliminate duplicates Z: 17 11.006 1.952 0.523 0.385 0.688 0.500 CB 1.520 17 residues pruned to eliminate duplicates Z: 24 24.315 1.930 0.562 0.862 0.957 0.870 CB 1.291 24 residues pruned to eliminate duplicates Z: 23 32.540 1.947 1.019 0.882 1.000 0.591 CB 1.277 23 residues pruned to eliminate duplicates Z: 18 20.577 1.800 0.845 0.559 0.941 0.353 N 1.509 19 residues pruned to eliminate duplicates Z: 22 25.488 2.047 0.457 0.859 0.905 0.857 CB 1.516 22 residues pruned to eliminate duplicates Z: 23 21.961 2.010 0.338 0.834 0.955 0.818 CB 1.368 23 residues pruned to eliminate duplicates Z: 18 6.525 1.743 0.259 0.285 0.765 0.294 CB 1.202 Z: 14 20.623 1.814 0.536 0.873 1.000 0.692 CA 1.494 14 residues pruned to eliminate duplicates Z: 13 21.108 1.991 0.389 0.876 1.000 0.833 CA 1.601 13 residues pruned to eliminate duplicates Z: 22 23.350 2.106 0.651 0.703 0.857 0.762 CB 1.421 22 residues pruned to eliminate duplicates Z: 11 14.535 1.670 0.683 0.786 1.000 0.700 CA 1.271 10 residues pruned to eliminate duplicates Z: 16 24.575 1.984 0.871 0.817 0.867 0.667 CB 1.498 16 residues pruned to eliminate duplicates Z: 11 9.412 1.761 0.542 0.473 0.900 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 24 27.853 1.866 0.859 0.825 0.957 0.609 CB 1.321 25 residues pruned to eliminate duplicates Z: 28 24.367 1.938 0.654 0.555 0.926 0.593 CB 1.497 28 residues pruned to eliminate duplicates Z: 15 15.914 1.727 0.596 0.821 1.000 0.571 CB 1.169 15 residues pruned to eliminate duplicates Z: 27 21.770 1.947 0.679 0.476 0.885 0.577 CB 1.512 27 residues pruned to eliminate duplicates Z: 17 10.492 1.636 0.520 0.472 0.812 0.375 CB 1.335 Z: 9 7.681 1.612 0.941 0.532 0.750 0.500 CB 1.121 Z: 25 13.197 1.943 0.507 0.304 0.750 0.500 CB 1.526 25 residues pruned to eliminate duplicates Z: 14 7.646 1.665 0.955 0.296 0.692 0.538 CB 1.183 8 residues pruned to eliminate duplicates Z: 10 10.007 1.744 0.602 0.529 0.889 0.667 CB 1.305 Z: 30 19.014 1.826 0.806 0.411 0.828 0.621 N 1.419 30 residues pruned to eliminate duplicates Z: 19 19.914 1.925 0.598 0.643 0.944 0.722 CB 1.414 20 residues pruned to eliminate duplicates Z: 31 21.098 1.972 0.411 0.610 0.900 0.667 CB 1.386 31 residues pruned to eliminate duplicates Z: 43 29.126 1.942 0.730 0.546 0.905 0.690 CB 1.413 28 residues pruned to eliminate duplicates Z: 14 15.750 1.754 0.657 0.624 0.923 0.769 CA 1.449 14 residues pruned to eliminate duplicates Z: 6 7.369 1.585 0.558 0.797 0.800 0.600 N 1.285 6 residues pruned to eliminate duplicates Z: 14 14.909 1.945 0.614 0.569 0.923 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 15 21.588 1.852 0.623 0.867 1.000 0.857 CB 1.404 15 residues pruned to eliminate duplicates Z: 10 18.554 1.732 0.956 0.900 1.000 0.889 CA 1.303 10 residues pruned to eliminate duplicates Z: 13 12.787 1.755 0.603 0.531 0.917 0.750 CA 1.388 11 residues pruned to eliminate duplicates Z: 19 21.347 1.792 0.810 0.571 1.000 0.667 CA 1.449 19 residues pruned to eliminate duplicates Z: 18 14.281 1.971 0.616 0.332 0.824 0.529 CB 1.587 18 residues pruned to eliminate duplicates Z: 19 25.933 1.950 0.661 0.915 1.000 0.889 CB 1.333 19 residues pruned to eliminate duplicates Z: 17 24.545 1.792 0.691 0.906 1.000 0.938 CA 1.440 18 residues pruned to eliminate duplicates Z: 14 10.968 1.910 0.767 0.471 0.846 0.692 CB 1.098 14 residues pruned to eliminate duplicates Z: 10 4.407 1.602 0.482 0.271 0.778 0.444 N 1.031 Z: 6 13.365 1.804 1.068 0.753 1.000 1.000 N 1.278 6 residues pruned to eliminate duplicates Z: 71 32.074 1.913 0.703 0.494 0.829 0.529 CB 1.429 74 residues pruned to eliminate duplicates Z: 29 24.875 1.923 0.711 0.538 0.929 0.643 CB 1.484 29 residues pruned to eliminate duplicates Z: 9 6.705 1.713 0.460 0.565 0.875 0.625 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 3.700 1.438 0.066 0.768 0.800 0.600 O 1.064 Z: 34 25.621 1.822 0.777 0.569 0.939 0.788 CB 1.372 27 residues pruned to eliminate duplicates Z: 18 19.728 1.683 0.637 0.860 0.941 0.765 CB 1.356 18 residues pruned to eliminate duplicates Z: 16 12.567 1.927 0.555 0.436 0.867 0.533 CB 1.336 16 residues pruned to eliminate duplicates Z: 12 8.487 1.731 0.270 0.451 0.909 0.545 N 1.347 12 residues pruned to eliminate duplicates Z: 22 21.790 1.925 0.726 0.834 0.952 0.667 CB 1.126 22 residues pruned to eliminate duplicates Z: 12 6.031 1.701 0.404 0.294 0.818 0.273 CB 1.172 12 residues pruned to eliminate duplicates Z: 23 15.742 1.706 0.680 0.475 0.909 0.636 CB 1.320 23 residues pruned to eliminate duplicates Z: 7 9.243 1.736 0.891 0.498 1.000 0.667 CB 1.151 Z: 17 12.186 1.633 0.474 0.564 0.875 0.562 CB 1.360 15 residues pruned to eliminate duplicates Z: 10 4.943 1.565 0.993 0.236 0.667 0.444 CB 1.077 10 residues pruned to eliminate duplicates Z: 26 21.531 1.994 0.529 0.538 0.880 0.600 CB 1.546 37 residues pruned to eliminate duplicates Z: 20 16.225 1.732 0.708 0.518 0.895 0.526 CB 1.382 20 residues pruned to eliminate duplicates Z: 26 19.725 1.936 0.463 0.654 0.920 0.800 CA 1.312 26 residues pruned to eliminate duplicates Z: 6 5.511 1.710 0.717 0.553 0.600 0.600 CB 1.328 Z: 15 18.653 1.832 0.637 0.806 0.929 0.643 CA 1.372 15 residues pruned to eliminate duplicates Z: 21 27.660 2.065 0.576 0.869 0.950 0.850 CB 1.461 21 residues pruned to eliminate duplicates Z: 15 11.437 1.767 0.710 0.377 0.857 0.571 CB 1.346 16 residues pruned to eliminate duplicates Z: 11 5.289 1.561 0.549 0.361 0.900 0.700 CB 0.892 11 residues pruned to eliminate duplicates Z: 14 10.646 1.787 0.669 0.382 0.846 0.769 CB 1.328 14 residues pruned to eliminate duplicates Z: 14 9.216 1.947 0.526 0.363 0.769 0.538 CB 1.296 14 residues pruned to eliminate duplicates Z: 13 10.664 1.639 0.508 0.599 0.833 0.417 O 1.360 13 residues pruned to eliminate duplicates Z: 30 23.719 1.928 0.712 0.517 0.897 0.621 CB 1.463 30 residues pruned to eliminate duplicates Z: 17 22.089 1.923 0.813 0.572 1.000 0.625 CA 1.477 17 residues pruned to eliminate duplicates Z: 21 18.568 1.705 0.901 0.454 1.000 0.600 CB 1.342 21 residues pruned to eliminate duplicates Z: 21 27.426 2.070 0.547 0.870 0.950 0.850 CB 1.472 21 residues pruned to eliminate duplicates Z: 11 13.981 1.692 0.625 0.909 1.000 1.000 CA 1.142 11 residues pruned to eliminate duplicates Z: 8 4.730 1.661 0.389 0.857 1.000 0.857 CB 0.571 Z: 9 3.089 1.496 0.213 0.309 0.750 0.500 CA 0.992 Z: 30 22.125 1.915 0.585 0.495 0.931 0.655 CA 1.461 30 residues pruned to eliminate duplicates Z: 11 4.867 1.655 0.535 0.254 0.800 0.500 CB 1.004 Z: 10 6.501 1.429 0.806 0.621 0.889 0.222 CA 0.843 10 residues pruned to eliminate duplicates Z: 7 5.593 1.543 0.724 0.491 0.833 0.500 O 1.040 Z: 6 2.133 1.749 0.260 0.298 0.600 0.600 CB 0.904 5 residues pruned to eliminate duplicates Z: 13 13.815 1.969 0.947 0.443 0.833 0.500 CB 1.324 21 residues pruned to eliminate duplicates Z: 10 4.292 1.582 0.522 0.312 0.667 0.333 CB 1.098 Z: 8 3.229 1.514 0.590 0.532 0.857 0.571 CB 0.573 Z: 7 3.452 1.387 0.716 0.244 0.667 0.333 CB 1.195 Z: 7 6.807 1.707 0.539 0.568 0.833 0.500 CB 1.188 6 residues pruned to eliminate duplicates Z: 36 20.344 1.815 0.607 0.508 0.829 0.686 CA 1.411 36 residues pruned to eliminate duplicates Z: 6 2.706 1.472 0.502 0.300 0.800 0.600 CB 0.855 Z: 8 4.069 1.571 0.716 0.252 0.714 0.571 CA 1.063 Z: 29 22.451 1.919 0.648 0.533 0.893 0.643 CB 1.454 29 residues pruned to eliminate duplicates Z: 41 25.586 1.929 0.681 0.499 0.900 0.625 CB 1.388 41 residues pruned to eliminate duplicates Z: 12 19.261 1.653 0.992 0.853 1.000 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 34 21.710 1.933 0.679 0.496 0.909 0.636 CB 1.286 34 residues pruned to eliminate duplicates Z: 21 12.825 1.762 0.706 0.356 0.800 0.450 CB 1.393 21 residues pruned to eliminate duplicates Z: 7 4.567 1.833 -0.044 0.502 1.000 0.667 CB 1.063 Z: 13 5.394 1.617 0.407 0.237 0.833 0.583 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 3.787 1.518 0.163 0.514 0.800 0.800 CB 1.183 Z: 17 7.501 1.566 0.537 0.473 0.812 0.375 CB 0.986 20 residues pruned to eliminate duplicates Z: 8 6.060 1.680 0.218 0.487 1.000 0.286 CB 1.134 Z: 21 8.342 1.809 0.671 0.355 0.750 0.400 CB 0.963 21 residues pruned to eliminate duplicates Z: 10 16.955 1.761 1.029 0.814 1.000 0.778 CA 1.204 10 residues pruned to eliminate duplicates Z: 23 18.842 2.036 0.403 0.634 0.909 0.682 CA 1.364 23 residues pruned to eliminate duplicates Z: 7 6.325 1.396 0.441 0.512 1.000 0.500 N 1.268 Z: 11 4.499 1.442 0.204 0.430 0.700 0.600 CA 1.259 Z: 12 9.300 1.784 0.406 0.499 0.818 0.818 N 1.369 12 residues pruned to eliminate duplicates Z: 24 14.228 1.662 0.581 0.488 0.913 0.522 CB 1.252 29 residues pruned to eliminate duplicates Z: 14 7.957 1.653 0.858 0.283 0.769 0.462 CB 1.193 14 residues pruned to eliminate duplicates Z: 7 2.499 1.382 0.257 0.457 0.667 0.500 C 0.921 Z: 21 14.387 1.731 0.531 0.436 0.950 0.400 CB 1.366 21 residues pruned to eliminate duplicates Z: 8 7.346 1.682 0.684 0.598 0.857 0.857 CB 1.041 Z: 13 14.243 1.596 0.770 0.829 0.917 0.833 CB 1.195 13 residues pruned to eliminate duplicates Z: 7 9.336 1.633 0.647 0.607 1.000 0.667 N 1.280 7 residues pruned to eliminate duplicates Z: 13 5.735 1.507 0.521 0.280 0.833 0.333 CB 1.111 Z: 6 3.090 1.752 0.243 0.440 0.800 0.800 CB 0.844 6 residues pruned to eliminate duplicates Z: 12 7.253 1.782 0.339 0.440 0.909 0.636 CB 1.072 Z: 6 3.423 1.449 0.121 0.484 0.800 0.400 O 1.197 Z: 33 21.996 1.837 0.611 0.509 0.906 0.656 CB 1.437 33 residues pruned to eliminate duplicates Z: 12 6.656 1.632 0.523 0.338 0.818 0.636 N 1.177 Z: 18 26.064 1.761 0.847 0.892 1.000 0.882 CA 1.396 18 residues pruned to eliminate duplicates Z: 23 24.950 1.997 0.416 0.871 0.955 0.955 CB 1.438 23 residues pruned to eliminate duplicates Z: 25 22.919 1.964 0.765 0.596 0.917 0.750 CB 1.343 26 residues pruned to eliminate duplicates Z: 24 17.809 1.921 0.603 0.541 0.913 0.478 CA 1.269 24 residues pruned to eliminate duplicates Z: 23 24.900 1.909 0.527 0.837 1.000 0.773 CB 1.362 23 residues pruned to eliminate duplicates Z: 17 22.079 1.842 0.978 0.831 0.875 0.625 CB 1.300 17 residues pruned to eliminate duplicates Z: 9 9.408 1.755 1.015 0.530 0.875 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 16 26.277 1.890 0.725 0.931 1.000 0.933 CA 1.455 29 residues pruned to eliminate duplicates Z: 6 2.470 1.625 -0.019 0.424 0.800 0.800 CB 0.937 Z: 12 12.178 1.709 0.724 0.573 0.909 0.818 CA 1.278 12 residues pruned to eliminate duplicates Z: 10 5.137 1.546 0.937 0.291 0.778 0.444 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 5.969 1.553 0.449 0.523 0.875 0.375 O 1.048 Z: 6 4.245 1.635 0.191 0.423 0.800 0.400 N 1.321 Z: 14 7.559 1.734 0.317 0.346 0.846 0.462 CA 1.282 14 residues pruned to eliminate duplicates Z: 17 22.755 1.781 0.966 0.859 0.875 0.500 CB 1.366 17 residues pruned to eliminate duplicates Z: 6 2.688 1.624 -0.104 0.355 0.800 0.600 N 1.207 Z: 7 6.905 1.702 0.426 0.556 1.000 0.500 CB 1.100 Z: 17 18.361 1.875 0.789 0.590 0.938 0.500 CB 1.339 17 residues pruned to eliminate duplicates Z: 19 5.296 1.485 0.352 0.323 1.000 0.500 CB 0.755 Z: 6 2.849 1.306 0.177 0.527 0.800 0.400 CB 1.009 Z: 12 13.157 1.682 0.739 0.522 1.000 0.727 CB 1.327 12 residues pruned to eliminate duplicates Z: 24 25.151 1.867 0.529 0.828 1.000 0.696 CB 1.382 24 residues pruned to eliminate duplicates Z: 27 17.021 1.831 0.549 0.548 0.962 0.577 CB 1.168 27 residues pruned to eliminate duplicates Z: 9 6.367 1.628 0.517 0.427 0.750 0.500 CA 1.312 13 residues pruned to eliminate duplicates Z: 10 14.080 1.858 0.656 0.652 1.000 0.667 CA 1.324 10 residues pruned to eliminate duplicates Z: 10 4.998 1.244 0.232 0.517 1.000 0.667 N 1.069 Z: 24 12.626 1.689 0.692 0.356 0.826 0.522 CA 1.303 44 residues pruned to eliminate duplicates Z: 11 8.175 1.661 0.270 0.519 0.900 0.600 CA 1.337 11 residues pruned to eliminate duplicates Z: 19 18.244 1.631 0.534 0.875 1.000 0.722 CB 1.251 19 residues pruned to eliminate duplicates Z: 15 10.724 1.609 0.684 0.508 0.857 0.571 CB 1.225 9 residues pruned to eliminate duplicates Z: 23 25.730 1.993 0.451 0.878 0.955 0.909 CB 1.442 23 residues pruned to eliminate duplicates Z: 8 7.605 1.878 0.335 0.362 0.857 0.429 CB 1.552 8 residues pruned to eliminate duplicates Z: 6 3.119 1.556 0.133 0.298 0.800 0.400 N 1.239 Z: 7 3.585 1.762 0.127 0.501 0.833 0.667 CB 0.884 7 residues pruned to eliminate duplicates Z: 10 13.414 1.799 0.633 0.617 1.000 0.556 CA 1.362 10 residues pruned to eliminate duplicates Z: 10 7.213 1.775 0.402 0.582 0.778 0.556 CA 1.148 Z: 26 18.909 1.918 0.544 0.530 0.840 0.480 CB 1.476 26 residues pruned to eliminate duplicates Z: 30 25.583 1.905 0.736 0.539 0.931 0.552 CB 1.486 30 residues pruned to eliminate duplicates Z: 13 34.519 2.244 0.972 0.934 1.000 0.917 CB 1.570 13 residues pruned to eliminate duplicates Z: 10 6.184 1.705 0.237 0.382 0.778 0.444 CB 1.424 10 residues pruned to eliminate duplicates Z: 10 5.377 1.645 0.197 0.394 0.778 0.556 CB 1.309 Z: 8 2.740 1.435 0.331 0.410 0.714 0.571 CB 0.834 Z: 15 6.833 1.855 0.384 0.426 0.857 0.357 CB 0.896 15 residues pruned to eliminate duplicates Z: 6 5.121 1.728 0.557 0.370 0.800 0.600 CB 1.224 Z: 9 4.189 1.421 0.594 0.317 0.875 0.250 CB 0.915 6 residues pruned to eliminate duplicates Z: 10 7.658 1.716 0.280 0.523 0.889 0.444 CB 1.278 10 residues pruned to eliminate duplicates Z: 12 7.729 1.622 0.378 0.360 0.909 0.455 CB 1.333 12 residues pruned to eliminate duplicates Z: 9 2.851 1.764 0.713 0.681 0.875 0.625 CB 0.323 7 residues pruned to eliminate duplicates Z: 11 4.048 1.531 0.381 0.437 0.800 0.400 CB 0.807 Z: 6 10.960 1.731 1.052 0.680 1.000 0.800 CA 1.169 6 residues pruned to eliminate duplicates Z: 32 20.865 1.925 0.548 0.482 0.903 0.742 CB 1.418 31 residues pruned to eliminate duplicates 6 1.906 1.234 0.859 0.293 0.600 0.600 CB 0.781 ? Z: 28 24.512 1.890 0.711 0.554 0.963 0.556 CA 1.438 28 residues pruned to eliminate duplicates Z: 8 4.986 1.639 0.656 0.311 0.714 0.714 CB 1.199 Z: 12 4.738 1.651 0.207 0.406 0.818 0.636 CB 0.967 12 residues pruned to eliminate duplicates Z: 9 4.175 1.554 0.223 0.415 0.750 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 27 15.648 1.944 0.593 0.417 0.885 0.615 CB 1.222 37 residues pruned to eliminate duplicates Z: 7 4.776 1.571 0.457 0.463 0.833 0.667 CB 1.061 Z: 10 3.727 1.479 0.217 0.290 0.889 0.444 CB 0.983 Z: 6 2.070 1.625 -0.069 0.538 1.000 0.600 CB 0.590 Z: 9 8.107 1.482 0.371 0.878 0.875 0.375 CB 1.169 7 residues pruned to eliminate duplicates 7 1.715 1.188 0.452 0.288 0.833 0.667 N 0.618 ? Z: 24 16.210 1.681 0.632 0.470 0.913 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 14 6.077 1.556 0.270 0.586 0.846 0.615 CB 0.928 14 residues pruned to eliminate duplicates Z: 9 2.799 1.313 0.232 0.405 0.875 0.750 CB 0.772 Z: 16 32.149 1.894 1.178 0.939 1.000 0.533 CB 1.398 17 residues pruned to eliminate duplicates Z: 38 25.027 1.912 0.714 0.480 0.865 0.514 CB 1.481 38 residues pruned to eliminate duplicates Z: 9 4.394 1.590 0.251 0.404 0.875 0.500 CB 0.987 9 residues pruned to eliminate duplicates Z: 8 2.554 1.562 0.452 0.311 0.571 0.429 CB 0.918 8 1.490 1.398 0.486 0.159 0.571 0.429 CB 0.719 ? Z: 11 7.039 1.851 0.393 0.454 0.700 0.500 CB 1.293 11 residues pruned to eliminate duplicates Z: 18 15.731 1.903 0.778 0.612 0.882 0.588 CB 1.149 18 residues pruned to eliminate duplicates Z: 6 3.094 1.523 0.004 0.454 1.000 1.000 CB 0.948 Z: 9 3.350 1.490 0.586 0.255 0.625 0.625 CB 1.063 Z: 13 7.171 1.918 0.355 0.284 0.750 0.417 CB 1.354 13 residues pruned to eliminate duplicates Z: 12 6.500 1.697 0.621 0.341 0.727 0.636 N 1.165 Z: 14 6.710 1.705 0.187 0.512 0.923 0.538 CB 0.985 14 residues pruned to eliminate duplicates Z: 10 3.567 1.493 0.225 0.473 0.778 0.333 CB 0.859 10 residues pruned to eliminate duplicates Z: 6 2.545 1.703 0.546 0.257 0.600 0.400 CB 0.952 Z: 9 3.359 1.543 0.610 0.332 0.625 0.375 CB 0.919 Z: 16 10.639 1.705 0.421 0.462 0.933 0.467 CB 1.263 17 residues pruned to eliminate duplicates Z: 7 3.368 1.507 0.601 0.460 0.833 0.333 CB 0.712 Z: 11 5.203 1.582 0.137 0.330 1.000 0.300 CB 1.101 11 residues pruned to eliminate duplicates Z: 76 25.246 1.811 0.568 0.489 0.853 0.533 CB 1.217 88 residues pruned to eliminate duplicates Z: 29 25.603 1.928 0.718 0.682 0.893 0.643 CB 1.385 29 residues pruned to eliminate duplicates Z: 10 10.970 1.768 0.618 0.677 0.889 0.667 CB 1.222 22 residues pruned to eliminate duplicates Z: 7 6.585 1.543 0.352 0.654 1.000 0.667 CB 1.117 Z: 15 15.496 1.794 0.477 0.736 1.000 0.714 CA 1.264 15 residues pruned to eliminate duplicates Z: 7 2.660 1.368 0.409 0.408 0.667 0.667 CA 0.931 7 residues pruned to eliminate duplicates 7 1.589 1.169 0.984 0.533 1.000 0.333 CB 0.271 ? Z: 14 21.157 1.865 0.462 0.864 1.000 0.923 CA 1.578 14 residues pruned to eliminate duplicates Z: 12 13.885 1.795 0.491 0.511 1.000 0.727 N 1.547 12 residues pruned to eliminate duplicates Z: 6 4.552 1.338 0.293 0.588 1.000 0.600 CB 1.082 Z: 6 4.740 1.310 0.222 0.738 1.000 0.800 N 1.070 Z: 15 13.922 1.743 0.375 0.891 0.929 0.786 CB 1.202 15 residues pruned to eliminate duplicates 8 1.882 1.709 0.473 0.098 0.429 0.143 CB 1.103 ? Z: 11 6.498 1.390 0.633 0.519 0.900 0.600 N 0.988 10 residues pruned to eliminate duplicates Z: 15 20.298 2.051 0.813 0.598 0.929 0.643 CB 1.431 15 residues pruned to eliminate duplicates Z: 57 26.364 1.872 0.552 0.566 0.857 0.554 CB 1.328 53 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.010 1.455 0.508 0.534 1.000 0.400 CB 0.593 4 residues pruned to eliminate duplicates Z: 6 4.686 1.513 0.551 0.370 1.000 0.800 CA 1.027 6 residues pruned to eliminate duplicates Z: 29 23.928 1.897 0.665 0.614 0.893 0.643 CB 1.439 29 residues pruned to eliminate duplicates Z: 9 4.652 1.256 0.784 0.394 0.875 0.500 CB 0.939 9 residues pruned to eliminate duplicates Z: 29 21.165 1.897 0.641 0.589 0.893 0.643 CB 1.322 29 residues pruned to eliminate duplicates Z: 34 21.894 1.941 0.537 0.581 0.879 0.697 CB 1.345 34 residues pruned to eliminate duplicates Z: 16 24.755 2.181 0.662 0.773 0.933 0.867 CB 1.485 16 residues pruned to eliminate duplicates Z: 27 23.335 2.000 0.608 0.620 0.885 0.692 CB 1.436 27 residues pruned to eliminate duplicates Z: 46 24.119 1.903 0.575 0.474 0.911 0.622 CB 1.352 46 residues pruned to eliminate duplicates Z: 17 24.999 2.118 0.740 0.721 0.938 0.875 CB 1.482 17 residues pruned to eliminate duplicates Z: 24 17.699 1.938 0.695 0.542 0.783 0.565 CB 1.377 24 residues pruned to eliminate duplicates Z: 32 22.791 1.971 0.661 0.498 0.871 0.613 CB 1.439 32 residues pruned to eliminate duplicates Z: 30 21.990 1.967 0.618 0.501 0.862 0.655 CB 1.486 30 residues pruned to eliminate duplicates Z: 35 25.126 1.909 0.728 0.515 0.912 0.676 CB 1.411 35 residues pruned to eliminate duplicates Z: 28 25.809 2.061 0.758 0.663 0.852 0.704 CB 1.383 28 residues pruned to eliminate duplicates Z: 32 21.983 1.949 0.625 0.580 0.839 0.677 CB 1.376 32 residues pruned to eliminate duplicates Z: 33 31.829 2.007 0.831 0.631 0.969 0.656 CB 1.398 33 residues pruned to eliminate duplicates Z: 16 27.337 2.015 0.955 0.823 0.933 0.733 CB 1.451 16 residues pruned to eliminate duplicates Z: 44 30.124 1.961 0.776 0.518 0.907 0.674 CB 1.429 44 residues pruned to eliminate duplicates Z: 42 28.237 1.956 0.652 0.528 0.927 0.634 CB 1.432 42 residues pruned to eliminate duplicates Z: 35 27.234 1.991 0.676 0.588 0.912 0.735 CB 1.410 35 residues pruned to eliminate duplicates Z: 32 24.646 1.951 0.623 0.553 0.903 0.645 CB 1.470 32 residues pruned to eliminate duplicates Z: 24 20.174 1.916 0.556 0.620 0.913 0.565 CB 1.379 24 residues pruned to eliminate duplicates Z: 22 26.190 2.036 0.759 0.618 0.952 0.714 CB 1.499 22 residues pruned to eliminate duplicates Z: 17 12.017 1.764 0.583 0.420 0.875 0.688 CB 1.336 17 residues pruned to eliminate duplicates Z: 18 9.746 1.727 0.467 0.270 0.941 0.353 CB 1.288 18 residues pruned to eliminate duplicates Z: 19 11.735 1.732 0.666 0.406 0.778 0.500 CB 1.360 19 residues pruned to eliminate duplicates Z: 19 9.703 1.710 0.581 0.356 0.778 0.500 CB 1.270 19 residues pruned to eliminate duplicates Z: 18 9.997 1.784 0.529 0.265 0.941 0.294 CB 1.235 18 residues pruned to eliminate duplicates Z: 15 11.132 1.895 0.449 0.327 0.929 0.429 CB 1.411 15 residues pruned to eliminate duplicates Z: 48 24.023 1.895 0.505 0.540 0.894 0.596 CB 1.322 48 residues pruned to eliminate duplicates Z: 22 12.558 1.732 0.615 0.373 0.857 0.429 CB 1.309 23 residues pruned to eliminate duplicates 7 1.786 1.340 0.426 0.140 0.667 0.667 O 0.894 ? Z: 7 6.844 1.556 0.935 0.472 1.000 0.667 CA 0.955 6 residues pruned to eliminate duplicates Z: 6 3.887 1.549 0.851 0.251 0.800 0.600 CA 1.009 6 residues pruned to eliminate duplicates Z: 38 25.734 1.934 0.722 0.534 0.892 0.622 CB 1.377 47 residues pruned to eliminate duplicates Z: 7 3.944 1.819 0.214 0.324 0.667 0.333 N 1.327 Z: 6 6.392 1.895 0.758 0.301 0.800 0.600 CA 1.339 6 residues pruned to eliminate duplicates Z: 12 8.020 1.799 0.709 0.266 0.909 0.545 CB 1.129 11 residues pruned to eliminate duplicates Z: 7 4.297 1.557 0.566 0.385 0.833 0.333 CB 0.975 7 residues pruned to eliminate duplicates Z: 11 7.695 1.923 0.587 0.316 0.800 0.400 CB 1.221 11 residues pruned to eliminate duplicates Z: 14 5.062 1.700 0.506 0.233 0.692 0.385 CB 1.081 14 residues pruned to eliminate duplicates Z: 33 17.862 1.936 0.574 0.371 0.781 0.438 CB 1.522 40 residues pruned to eliminate duplicates Z: 13 16.933 1.886 0.351 0.786 1.000 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 14 16.924 1.890 0.557 0.712 1.000 0.615 CA 1.317 14 residues pruned to eliminate duplicates Z: 14 19.932 1.824 0.660 0.766 1.000 0.769 N 1.442 14 residues pruned to eliminate duplicates Z: 16 20.683 1.838 0.805 0.684 0.933 0.733 CA 1.457 16 residues pruned to eliminate duplicates Z: 18 18.383 1.745 0.734 0.672 0.941 0.765 CA 1.336 18 residues pruned to eliminate duplicates Z: 11 20.070 2.001 0.635 0.777 1.000 0.700 N 1.520 11 residues pruned to eliminate duplicates Z: 15 13.300 1.829 0.620 0.657 0.857 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 17 29.138 1.898 0.962 0.886 1.000 0.750 CB 1.412 17 residues pruned to eliminate duplicates Z: 13 17.870 1.958 0.975 0.769 0.833 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 15 15.904 1.861 0.807 0.665 0.786 0.643 CB 1.381 15 residues pruned to eliminate duplicates Z: 11 17.847 1.763 1.201 0.901 1.000 0.700 CA 1.039 11 residues pruned to eliminate duplicates Z: 18 25.703 1.851 1.028 0.841 1.000 0.706 CB 1.238 18 residues pruned to eliminate duplicates Z: 19 22.765 1.858 1.025 0.794 0.944 0.667 CB 1.167 19 residues pruned to eliminate duplicates Z: 19 23.364 1.855 0.992 0.791 0.944 0.667 CB 1.222 19 residues pruned to eliminate duplicates Z: 18 23.828 1.838 1.004 0.841 1.000 0.588 CB 1.170 18 residues pruned to eliminate duplicates Z: 17 26.799 1.877 1.085 0.871 1.000 0.562 CB 1.248 17 residues pruned to eliminate duplicates Z: 24 14.627 1.799 0.570 0.465 0.826 0.565 CA 1.355 24 residues pruned to eliminate duplicates Z: 42 34.318 1.954 0.796 0.630 0.976 0.707 CB 1.385 56 residues pruned to eliminate duplicates Z: 6 2.929 1.510 0.401 0.174 1.000 0.400 CA 0.919 6 residues pruned to eliminate duplicates Z: 18 15.126 1.933 0.666 0.488 0.941 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 25 19.697 1.969 0.673 0.495 0.958 0.667 CA 1.280 25 residues pruned to eliminate duplicates Z: 14 15.664 2.001 0.646 0.501 0.923 0.769 CB 1.427 14 residues pruned to eliminate duplicates Z: 16 15.493 1.982 0.761 0.504 0.800 0.600 CA 1.427 16 residues pruned to eliminate duplicates Z: 18 12.488 1.864 0.585 0.418 0.882 0.647 CA 1.266 18 residues pruned to eliminate duplicates Z: 43 23.213 1.998 0.486 0.510 0.905 0.643 CB 1.320 43 residues pruned to eliminate duplicates Z: 18 11.693 1.862 0.659 0.400 0.882 0.471 CB 1.156 18 residues pruned to eliminate duplicates Z: 25 16.139 1.939 0.606 0.443 0.875 0.500 CB 1.282 25 residues pruned to eliminate duplicates Z: 24 15.162 1.931 0.541 0.472 0.913 0.522 CB 1.196 24 residues pruned to eliminate duplicates Z: 43 22.813 1.977 0.593 0.486 0.881 0.548 CB 1.286 43 residues pruned to eliminate duplicates Z: 24 18.222 1.981 0.637 0.453 0.913 0.739 CB 1.346 24 residues pruned to eliminate duplicates Z: 26 18.320 1.951 0.628 0.482 0.920 0.680 CA 1.276 26 residues pruned to eliminate duplicates Z: 41 25.380 2.003 0.573 0.537 0.875 0.775 CB 1.404 41 residues pruned to eliminate duplicates Z: 24 18.060 1.972 0.543 0.521 0.957 0.696 CA 1.268 24 residues pruned to eliminate duplicates Z: 42 25.983 2.025 0.571 0.524 0.902 0.610 CB 1.380 42 residues pruned to eliminate duplicates Z: 25 19.917 1.953 0.792 0.497 0.917 0.667 CB 1.271 25 residues pruned to eliminate duplicates Z: 11 9.586 1.806 0.587 0.599 1.000 0.800 CA 0.962 11 residues pruned to eliminate duplicates Z: 9 8.229 1.965 0.671 0.488 1.000 0.750 CA 0.897 9 residues pruned to eliminate duplicates Z: 11 8.453 1.887 0.456 0.650 0.900 0.600 CA 0.940 11 residues pruned to eliminate duplicates Z: 40 28.676 1.961 0.727 0.596 0.923 0.769 CB 1.341 40 residues pruned to eliminate duplicates Z: 37 19.433 1.779 0.524 0.542 0.861 0.611 CB 1.332 37 residues pruned to eliminate duplicates Z: 25 22.615 1.923 0.791 0.590 0.833 0.667 CB 1.476 25 residues pruned to eliminate duplicates Z: 24 21.155 1.976 0.715 0.618 0.826 0.739 CA 1.410 24 residues pruned to eliminate duplicates Z: 27 26.707 1.936 0.736 0.638 0.962 0.846 CA 1.424 27 residues pruned to eliminate duplicates Z: 43 23.892 1.890 0.626 0.521 0.881 0.619 CB 1.333 43 residues pruned to eliminate duplicates Z: 28 24.552 1.891 0.826 0.633 0.889 0.704 CB 1.359 28 residues pruned to eliminate duplicates Z: 25 21.244 1.929 0.685 0.584 0.875 0.708 CB 1.407 25 residues pruned to eliminate duplicates Z: 26 22.002 1.917 0.595 0.665 0.920 0.840 CA 1.343 26 residues pruned to eliminate duplicates Z: 16 18.652 1.950 0.821 0.654 0.800 0.600 CB 1.470 16 residues pruned to eliminate duplicates Z: 25 21.333 1.911 0.659 0.654 0.917 0.667 CB 1.298 25 residues pruned to eliminate duplicates Z: 38 21.992 1.928 0.612 0.525 0.865 0.622 CB 1.311 38 residues pruned to eliminate duplicates Z: 28 18.427 1.885 0.626 0.480 0.852 0.630 CA 1.387 28 residues pruned to eliminate duplicates Z: 56 25.374 1.900 0.681 0.488 0.873 0.691 CB 1.242 56 residues pruned to eliminate duplicates Z: 44 22.867 1.896 0.620 0.493 0.837 0.651 CB 1.364 44 residues pruned to eliminate duplicates Z: 29 22.044 1.939 0.692 0.529 0.893 0.679 CA 1.383 29 residues pruned to eliminate duplicates Z: 20 8.852 1.743 0.444 0.401 0.737 0.579 CB 1.216 20 residues pruned to eliminate duplicates Z: 14 8.811 1.857 0.446 0.531 0.846 0.692 CB 1.043 14 residues pruned to eliminate duplicates Z: 51 25.716 1.938 0.608 0.508 0.880 0.660 CB 1.316 51 residues pruned to eliminate duplicates Z: 20 7.322 1.681 0.372 0.349 0.842 0.737 CB 1.019 20 residues pruned to eliminate duplicates Z: 37 25.132 1.924 0.555 0.614 0.917 0.611 CB 1.372 37 residues pruned to eliminate duplicates Z: 11 7.877 1.891 0.551 0.495 0.800 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 12 5.772 1.854 0.594 0.467 0.818 0.727 CB 0.744 12 residues pruned to eliminate duplicates Z: 10 6.328 1.873 0.352 0.526 0.889 0.778 CB 0.913 10 residues pruned to eliminate duplicates Z: 14 6.380 1.841 0.420 0.491 0.769 0.615 CB 0.888 14 residues pruned to eliminate duplicates Z: 12 4.733 1.821 0.312 0.460 0.818 0.636 CB 0.760 12 residues pruned to eliminate duplicates Z: 10 5.252 1.730 0.394 0.374 0.667 0.444 CB 1.246 10 residues pruned to eliminate duplicates Z: 10 5.809 1.718 0.480 0.350 0.778 0.444 CB 1.152 10 residues pruned to eliminate duplicates Z: 48 24.261 1.861 0.569 0.468 0.894 0.574 CB 1.401 48 residues pruned to eliminate duplicates Z: 23 11.530 1.783 0.452 0.326 0.864 0.545 CB 1.331 21 residues pruned to eliminate duplicates Z: 7 6.608 1.564 0.678 0.437 0.833 0.667 CA 1.317 7 residues pruned to eliminate duplicates Z: 12 11.194 1.779 0.422 0.562 0.909 0.636 N 1.382 12 residues pruned to eliminate duplicates Z: 12 10.233 1.811 0.580 0.427 0.818 0.455 CB 1.422 12 residues pruned to eliminate duplicates Z: 13 11.871 1.800 0.595 0.443 0.917 0.500 CA 1.381 13 residues pruned to eliminate duplicates Z: 12 13.437 1.752 0.765 0.571 0.909 0.636 CA 1.346 12 residues pruned to eliminate duplicates Z: 12 14.557 1.873 0.586 0.540 0.909 0.545 CA 1.564 12 residues pruned to eliminate duplicates Z: 7 4.639 1.334 0.619 0.441 1.000 0.667 C 0.932 8 residues pruned to eliminate duplicates Z: 9 11.240 1.617 0.757 0.773 0.875 0.750 CA 1.256 9 residues pruned to eliminate duplicates Z: 12 13.127 1.693 0.797 0.684 0.818 0.636 CA 1.342 12 residues pruned to eliminate duplicates Z: 8 9.754 1.673 0.527 0.750 0.857 0.714 CA 1.347 8 residues pruned to eliminate duplicates Z: 13 10.720 1.609 0.666 0.637 0.750 0.750 CA 1.353 13 residues pruned to eliminate duplicates Z: 11 17.648 1.760 0.796 0.781 1.000 0.800 CA 1.378 12 residues pruned to eliminate duplicates Z: 11 18.920 1.730 0.887 0.903 1.000 0.900 CA 1.307 12 residues pruned to eliminate duplicates Z: 12 16.724 1.674 0.646 0.887 1.000 0.727 CA 1.320 12 residues pruned to eliminate duplicates Z: 12 16.449 1.699 0.849 0.692 0.909 0.818 CA 1.457 12 residues pruned to eliminate duplicates Z: 13 12.411 1.581 0.903 0.548 0.833 0.500 CB 1.364 13 residues pruned to eliminate duplicates Z: 11 14.030 1.672 0.917 0.689 0.800 0.600 N 1.456 11 residues pruned to eliminate duplicates Z: 19 12.230 1.935 0.366 0.324 0.889 0.500 CB 1.489 19 residues pruned to eliminate duplicates Z: 43 23.213 1.946 0.529 0.502 0.881 0.524 CB 1.363 63 residues pruned to eliminate duplicates Z: 40 21.331 1.974 0.530 0.456 0.821 0.564 CB 1.442 40 residues pruned to eliminate duplicates Z: 21 15.540 1.884 0.572 0.384 0.900 0.450 CB 1.475 21 residues pruned to eliminate duplicates Z: 19 16.007 1.957 0.548 0.415 0.944 0.556 CB 1.441 19 residues pruned to eliminate duplicates Z: 19 14.801 1.949 0.516 0.400 0.889 0.611 CB 1.475 19 residues pruned to eliminate duplicates Z: 19 12.525 1.940 0.425 0.361 0.833 0.611 CA 1.489 19 residues pruned to eliminate duplicates Z: 23 15.268 1.837 0.562 0.410 0.955 0.636 CB 1.306 23 residues pruned to eliminate duplicates Z: 29 16.896 1.922 0.547 0.450 0.857 0.607 CB 1.319 29 residues pruned to eliminate duplicates Z: 22 13.875 1.857 0.444 0.389 0.857 0.619 CB 1.482 23 residues pruned to eliminate duplicates Z: 7 3.372 1.662 0.099 0.296 0.833 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 19 14.519 1.975 0.531 0.365 0.833 0.667 CB 1.570 19 residues pruned to eliminate duplicates Z: 21 17.007 1.904 0.538 0.422 0.950 0.650 CB 1.482 20 residues pruned to eliminate duplicates Z: 11 10.194 1.728 0.673 0.543 0.900 0.500 CB 1.187 11 residues pruned to eliminate duplicates Z: 31 21.290 1.975 0.507 0.447 0.900 0.633 CB 1.533 31 residues pruned to eliminate duplicates Z: 47 25.653 1.948 0.551 0.524 0.913 0.609 CB 1.339 47 residues pruned to eliminate duplicates Z: 11 12.343 1.671 0.550 0.703 0.900 0.400 CB 1.393 11 residues pruned to eliminate duplicates Z: 46 30.736 1.991 0.547 0.578 0.956 0.689 CB 1.444 46 residues pruned to eliminate duplicates Z: 24 13.270 1.877 0.606 0.386 0.783 0.565 CB 1.324 24 residues pruned to eliminate duplicates Z: 25 17.121 1.926 0.627 0.456 0.792 0.542 CB 1.475 25 residues pruned to eliminate duplicates Z: 14 12.133 1.848 0.463 0.436 0.923 0.615 CA 1.441 14 residues pruned to eliminate duplicates Z: 19 13.449 1.930 0.284 0.456 0.944 0.556 CB 1.417 19 residues pruned to eliminate duplicates Z: 47 27.183 1.981 0.462 0.589 0.935 0.696 CB 1.359 47 residues pruned to eliminate duplicates Z: 19 13.919 1.870 0.419 0.451 0.944 0.556 CB 1.376 19 residues pruned to eliminate duplicates Z: 32 23.104 1.999 0.529 0.645 0.903 0.710 CB 1.313 32 residues pruned to eliminate duplicates Z: 19 15.215 1.958 0.426 0.481 0.944 0.500 CB 1.387 19 residues pruned to eliminate duplicates Z: 8 9.184 1.960 0.304 0.627 0.857 0.714 CA 1.406 8 residues pruned to eliminate duplicates Z: 10 9.736 1.932 0.469 0.567 0.889 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 30 19.016 1.969 0.361 0.655 0.897 0.724 CB 1.272 30 residues pruned to eliminate duplicates Z: 25 22.735 2.002 0.508 0.691 0.958 0.792 CB 1.347 25 residues pruned to eliminate duplicates Z: 25 25.562 1.994 0.615 0.717 0.958 0.625 CB 1.390 25 residues pruned to eliminate duplicates Z: 25 24.570 2.017 0.676 0.652 0.917 0.708 CB 1.405 25 residues pruned to eliminate duplicates Z: 47 32.500 2.006 0.715 0.589 0.935 0.674 CB 1.368 47 residues pruned to eliminate duplicates Z: 24 23.026 2.032 0.596 0.692 1.000 0.783 CB 1.242 24 residues pruned to eliminate duplicates Z: 29 20.393 1.938 0.659 0.629 0.857 0.679 CB 1.238 29 residues pruned to eliminate duplicates Z: 29 18.456 1.924 0.426 0.605 0.964 0.679 CB 1.192 29 residues pruned to eliminate duplicates Z: 28 21.903 1.972 0.696 0.637 0.926 0.778 CB 1.197 28 residues pruned to eliminate duplicates Z: 45 29.483 2.004 0.589 0.575 0.909 0.727 CB 1.428 45 residues pruned to eliminate duplicates Z: 46 31.064 2.003 0.667 0.578 0.956 0.689 CB 1.346 46 residues pruned to eliminate duplicates Z: 27 23.652 1.954 0.659 0.729 0.923 0.692 CB 1.261 27 residues pruned to eliminate duplicates Z: 24 27.375 2.015 0.797 0.745 1.000 0.783 CB 1.266 24 residues pruned to eliminate duplicates Z: 24 21.519 1.960 0.753 0.735 0.870 0.565 CB 1.216 24 residues pruned to eliminate duplicates Z: 27 20.686 1.842 0.655 0.723 0.885 0.731 CB 1.230 27 residues pruned to eliminate duplicates Z: 47 31.117 1.937 0.725 0.621 0.891 0.652 CB 1.375 47 residues pruned to eliminate duplicates Z: 36 28.983 1.929 0.837 0.687 0.886 0.571 CB 1.315 36 residues pruned to eliminate duplicates Z: 29 20.840 1.795 0.670 0.493 0.929 0.536 CA 1.425 Z: 8 10.210 1.552 1.312 0.485 1.000 0.714 CA 1.092 8 residues pruned to eliminate duplicates Z: 18 20.715 1.840 0.748 0.530 1.000 0.647 CA 1.517 18 residues pruned to eliminate duplicates Z: 16 21.100 1.912 0.917 0.519 1.000 0.667 CA 1.459 16 residues pruned to eliminate duplicates Z: 18 17.767 1.823 0.817 0.482 1.000 0.706 CA 1.325 18 residues pruned to eliminate duplicates Z: 7 2.872 1.217 1.068 0.260 0.833 0.667 O 0.735 7 residues pruned to eliminate duplicates Z: 21 20.564 1.813 0.993 0.450 0.900 0.550 CA 1.487 22 residues pruned to eliminate duplicates Z: 8 4.819 1.516 0.314 0.538 1.000 0.571 CB 0.881 8 residues pruned to eliminate duplicates Z: 27 20.792 1.833 0.703 0.480 0.923 0.615 CB 1.443 27 residues pruned to eliminate duplicates Z: 7 5.916 1.412 0.589 0.526 1.000 0.833 O 1.049 7 residues pruned to eliminate duplicates Z: 15 12.721 1.662 0.638 0.459 1.000 0.571 CA 1.302 15 residues pruned to eliminate duplicates Z: 30 21.046 1.751 0.748 0.488 0.931 0.586 CA 1.388 30 residues pruned to eliminate duplicates Z: 8 5.961 1.439 1.042 0.514 0.857 0.571 N 0.882 8 residues pruned to eliminate duplicates Z: 11 14.226 1.803 0.627 0.626 1.000 0.800 CA 1.362 11 residues pruned to eliminate duplicates Z: 11 14.490 1.844 0.591 0.626 1.000 0.800 CB 1.387 11 residues pruned to eliminate duplicates Z: 15 11.597 1.556 0.771 0.484 0.929 0.571 CA 1.232 15 residues pruned to eliminate duplicates Z: 11 13.585 1.819 0.578 0.640 1.000 0.800 CA 1.313 11 residues pruned to eliminate duplicates Z: 12 4.660 1.591 0.248 0.329 0.909 0.545 CB 0.940 12 residues pruned to eliminate duplicates Z: 10 5.208 1.731 0.218 0.403 0.889 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 17 5.506 1.599 0.225 0.371 0.875 0.438 CB 0.922 17 residues pruned to eliminate duplicates Z: 6 6.718 1.533 0.349 0.776 1.000 0.400 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 6.296 1.737 0.382 0.306 1.000 0.556 CB 1.084 11 residues pruned to eliminate duplicates Z: 6 2.652 1.209 0.597 0.328 0.800 0.400 O 0.927 6 residues pruned to eliminate duplicates Z: 16 8.472 1.586 0.372 0.428 0.867 0.533 CB 1.250 16 residues pruned to eliminate duplicates Z: 14 8.210 1.641 0.390 0.480 0.846 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 15 9.301 1.625 0.563 0.467 0.857 0.714 CB 1.182 15 residues pruned to eliminate duplicates Z: 6 3.983 1.638 0.677 0.322 0.600 0.200 O 1.316 6 residues pruned to eliminate duplicates Z: 16 6.346 1.658 0.600 0.412 0.733 0.400 CB 0.924 16 residues pruned to eliminate duplicates Z: 8 3.230 1.775 0.531 0.411 0.571 0.429 CB 0.863 8 residues pruned to eliminate duplicates Z: 31 23.470 1.882 0.544 0.684 0.833 0.667 CB 1.494 40 residues pruned to eliminate duplicates Z: 31 17.208 1.893 0.509 0.544 0.867 0.567 CB 1.216 31 residues pruned to eliminate duplicates Z: 20 11.249 1.783 0.498 0.525 0.684 0.526 CB 1.377 12 residues pruned to eliminate duplicates Z: 8 11.477 1.718 0.632 0.765 0.857 0.571 CB 1.427 10 residues pruned to eliminate duplicates Z: 8 11.361 1.745 0.492 0.788 0.857 0.286 CA 1.494 8 residues pruned to eliminate duplicates Z: 33 24.597 1.950 0.389 0.685 0.906 0.531 CB 1.495 33 residues pruned to eliminate duplicates Z: 34 28.118 2.021 0.613 0.717 0.879 0.727 CB 1.404 34 residues pruned to eliminate duplicates Z: 29 28.901 2.004 0.586 0.742 0.964 0.714 CB 1.434 29 residues pruned to eliminate duplicates Z: 28 28.195 2.006 0.533 0.744 0.963 0.667 CB 1.473 28 residues pruned to eliminate duplicates Z: 33 29.916 2.005 0.505 0.761 0.938 0.781 CB 1.482 33 residues pruned to eliminate duplicates Z: 14 10.534 1.795 0.481 0.560 0.846 0.538 CB 1.225 14 residues pruned to eliminate duplicates Z: 29 32.177 2.023 0.687 0.731 1.000 0.679 CB 1.447 29 residues pruned to eliminate duplicates Z: 31 29.595 1.984 0.724 0.664 0.933 0.667 CB 1.455 31 residues pruned to eliminate duplicates Z: 31 24.166 1.960 0.553 0.670 0.933 0.700 CB 1.328 31 residues pruned to eliminate duplicates Z: 34 28.927 1.989 0.646 0.694 0.909 0.545 CB 1.417 34 residues pruned to eliminate duplicates Z: 26 31.292 2.041 0.791 0.783 0.880 0.760 CB 1.517 26 residues pruned to eliminate duplicates Z: 33 23.019 1.905 0.549 0.619 0.875 0.656 CB 1.409 33 residues pruned to eliminate duplicates Z: 27 32.407 2.048 0.784 0.789 0.923 0.769 CB 1.462 27 residues pruned to eliminate duplicates Z: 30 29.477 2.031 0.732 0.713 0.931 0.552 CB 1.379 30 residues pruned to eliminate duplicates Z: 26 31.218 2.053 0.791 0.755 0.920 0.600 CB 1.470 26 residues pruned to eliminate duplicates Z: 26 28.392 2.022 0.795 0.738 0.880 0.640 CB 1.436 26 residues pruned to eliminate duplicates Z: 26 31.533 1.982 0.830 0.784 0.960 0.560 CB 1.411 26 residues pruned to eliminate duplicates Z: 28 33.349 2.026 0.909 0.763 0.963 0.630 CB 1.364 28 residues pruned to eliminate duplicates Z: 29 31.312 1.986 0.894 0.740 0.964 0.429 CB 1.316 29 residues pruned to eliminate duplicates Z: 47 31.822 1.953 0.797 0.619 0.935 0.609 CB 1.278 47 residues pruned to eliminate duplicates Z: 29 28.877 2.041 0.802 0.715 0.893 0.607 CB 1.368 29 residues pruned to eliminate duplicates Z: 30 28.398 2.034 0.734 0.691 0.931 0.552 CB 1.348 30 residues pruned to eliminate duplicates Z: 34 35.516 1.999 0.873 0.700 0.939 0.636 CB 1.465 33 residues pruned to eliminate duplicates Z: 20 35.254 2.105 0.961 0.896 1.000 0.789 CB 1.404 20 residues pruned to eliminate duplicates Z: 30 29.678 1.999 0.866 0.719 0.931 0.655 CB 1.302 30 residues pruned to eliminate duplicates Z: 32 26.917 1.931 0.794 0.521 0.935 0.581 CB 1.460 38 residues pruned to eliminate duplicates Z: 10 5.872 1.369 0.352 0.584 1.000 0.444 N 0.975 10 residues pruned to eliminate duplicates Z: 27 29.666 1.980 0.811 0.613 0.962 0.692 CB 1.516 29 residues pruned to eliminate duplicates Z: 6 2.755 1.636 0.206 0.297 0.800 0.200 CA 0.980 6 residues pruned to eliminate duplicates Z: 28 28.804 1.977 0.778 0.576 0.963 0.593 CB 1.521 28 residues pruned to eliminate duplicates Z: 28 27.295 1.974 0.812 0.562 0.926 0.481 CB 1.494 28 residues pruned to eliminate duplicates Z: 6 5.591 1.579 0.820 0.465 1.000 1.000 CA 0.902 6 residues pruned to eliminate duplicates Z: 29 27.067 1.962 0.723 0.567 0.964 0.607 CB 1.470 29 residues pruned to eliminate duplicates Z: 30 22.808 1.939 0.731 0.537 0.897 0.483 CB 1.357 30 residues pruned to eliminate duplicates Z: 20 18.655 1.898 0.852 0.468 0.947 0.526 CA 1.328 20 residues pruned to eliminate duplicates Z: 30 22.188 1.915 0.681 0.513 0.897 0.552 CB 1.410 28 residues pruned to eliminate duplicates Z: 6 2.141 1.856 0.430 0.267 0.800 0.400 CB 0.588 6 residues pruned to eliminate duplicates Z: 28 24.574 1.970 0.581 0.558 0.963 0.704 CB 1.491 28 residues pruned to eliminate duplicates Z: 63 33.680 1.929 0.735 0.555 0.871 0.532 CB 1.390 63 residues pruned to eliminate duplicates Z: 30 22.483 1.931 0.538 0.510 0.931 0.655 CB 1.495 30 residues pruned to eliminate duplicates Z: 30 21.828 1.901 0.594 0.536 0.897 0.586 CB 1.440 30 residues pruned to eliminate duplicates Z: 6 5.404 1.479 0.810 0.401 1.000 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 30 21.274 1.934 0.740 0.420 0.862 0.517 CA 1.480 30 residues pruned to eliminate duplicates Z: 29 26.026 1.945 0.624 0.548 0.964 0.643 CB 1.540 29 residues pruned to eliminate duplicates Z: 13 14.334 2.025 0.754 0.424 1.000 0.667 CB 1.262 Z: 6 6.245 1.731 1.127 0.289 0.800 0.600 CA 1.201 6 residues pruned to eliminate duplicates Z: 16 4.680 1.839 0.434 0.190 0.667 0.200 CB 0.996 10 residues pruned to eliminate duplicates Z: 6 7.137 1.644 1.021 0.457 0.800 0.600 O 1.255 6 residues pruned to eliminate duplicates Z: 13 9.495 1.954 0.678 0.277 0.917 0.417 CB 1.174 13 residues pruned to eliminate duplicates Z: 16 14.304 1.917 0.821 0.361 0.933 0.600 CB 1.317 19 residues pruned to eliminate duplicates Z: 7 6.182 1.833 0.411 0.348 0.833 0.167 CA 1.380 7 residues pruned to eliminate duplicates Z: 16 17.175 1.938 0.679 0.459 0.933 0.467 CB 1.523 16 residues pruned to eliminate duplicates Z: 7 7.011 1.473 0.791 0.487 1.000 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 17 13.899 1.926 0.633 0.434 0.938 0.438 CB 1.262 17 residues pruned to eliminate duplicates Z: 10 4.807 1.704 0.348 0.228 0.778 0.333 CB 1.231 10 residues pruned to eliminate duplicates Z: 42 24.578 1.915 0.829 0.450 0.829 0.561 CB 1.391 58 residues pruned to eliminate duplicates 319 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 14 D: 45 E: 11 F: 28 G: 13 H: 12 I: 97 J: 73 K: 6 CC for partial structure against native data = 28.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.464, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1920 peaks > 0.5 sigma used to seed fragment search Space for about 647 unique residues taking solvent into account 479 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 28.748 2.026 1.036 0.871 0.857 0.571 CB 1.294 B: 22 32.859 2.004 0.981 0.918 0.952 0.762 CB 1.338 22 residues pruned to eliminate duplicates C: 22 29.471 2.018 0.913 0.863 0.905 0.714 CB 1.351 22 residues pruned to eliminate duplicates D: 12 17.873 1.941 0.466 0.918 0.909 0.909 CB 1.469 E: 14 30.986 2.072 0.815 0.864 1.000 0.615 CA 1.675 F: 28 28.027 2.030 0.636 0.594 0.963 0.481 CB 1.542 G: 21 24.151 2.010 0.514 0.896 0.900 0.900 CB 1.413 21 residues pruned to eliminate duplicates H: 22 34.531 2.032 1.033 0.842 1.000 0.762 CB 1.359 21 residues pruned to eliminate duplicates I: 14 23.895 2.015 0.821 0.828 0.923 0.769 CB 1.474 15 residues pruned to eliminate duplicates J: 21 33.244 2.040 0.873 0.899 0.900 0.750 CB 1.545 21 residues pruned to eliminate duplicates K: 14 15.153 1.790 0.270 0.869 1.000 0.923 CA 1.350 11 residues pruned to eliminate duplicates L: 16 24.071 1.897 0.819 0.860 0.933 0.800 CB 1.419 16 residues pruned to eliminate duplicates M: 24 28.326 1.986 0.745 0.847 0.913 0.826 CB 1.386 24 residues pruned to eliminate duplicates N: 13 27.435 2.069 0.974 0.854 1.000 0.583 CB 1.432 13 residues pruned to eliminate duplicates O: 30 25.922 2.020 0.635 0.556 0.931 0.517 CB 1.482 28 residues pruned to eliminate duplicates P: 8 9.130 1.688 0.644 0.817 1.000 0.857 CB 0.945 Q: 20 21.885 1.865 0.653 0.859 0.947 0.842 CB 1.265 R: 27 24.487 2.095 0.686 0.513 0.808 0.538 CB 1.661 27 residues pruned to eliminate duplicates S: 21 30.823 2.003 0.695 0.933 0.950 0.750 CB 1.491 21 residues pruned to eliminate duplicates T: 16 18.800 1.773 0.474 0.849 1.000 0.933 CA 1.377 15 residues pruned to eliminate duplicates U: 10 10.372 1.881 0.841 0.595 0.889 0.444 CB 1.026 V: 20 16.593 1.824 0.377 0.887 1.000 0.947 CB 1.093 20 residues pruned to eliminate duplicates W: 19 16.845 1.744 0.492 0.584 0.944 0.778 CB 1.490 X: 20 18.763 1.837 0.550 0.859 0.947 0.842 CB 1.174 21 residues pruned to eliminate duplicates Y: 29 24.940 2.038 0.690 0.535 0.893 0.714 CB 1.480 29 residues pruned to eliminate duplicates Z: 6 7.104 1.604 0.648 0.748 1.000 0.600 CB 0.963 Z: 6 5.642 1.415 0.254 0.705 1.000 0.200 O 1.180 Z: 12 18.056 1.995 0.306 0.889 1.000 0.727 CA 1.504 13 residues pruned to eliminate duplicates Z: 11 17.659 2.046 0.251 0.887 1.000 1.000 CA 1.573 11 residues pruned to eliminate duplicates Z: 28 23.698 2.072 0.703 0.480 0.852 0.556 CB 1.548 28 residues pruned to eliminate duplicates Z: 22 18.025 1.802 0.426 0.829 0.952 0.762 CB 1.209 22 residues pruned to eliminate duplicates Z: 14 10.599 1.994 0.354 0.396 0.923 0.769 CB 1.316 Z: 15 27.411 1.978 0.679 0.871 1.000 0.786 CB 1.608 15 residues pruned to eliminate duplicates Z: 6 2.505 1.663 0.040 0.313 0.800 0.400 CB 0.996 Z: 15 13.359 1.985 0.485 0.471 0.857 0.643 CB 1.456 14 residues pruned to eliminate duplicates Z: 14 24.701 1.976 0.703 0.899 1.000 1.000 CB 1.455 14 residues pruned to eliminate duplicates Z: 13 14.811 1.746 0.570 0.552 1.000 0.833 CA 1.482 12 residues pruned to eliminate duplicates Z: 7 3.121 1.719 -0.085 0.476 0.833 0.667 CB 0.995 Z: 11 15.127 1.881 0.431 0.825 1.000 0.600 N 1.340 Z: 13 10.962 1.603 0.631 0.768 0.833 0.583 CA 1.145 8 residues pruned to eliminate duplicates Z: 15 25.521 1.950 1.044 0.805 0.929 0.714 CB 1.412 14 residues pruned to eliminate duplicates Z: 21 31.011 2.070 0.592 0.920 0.950 0.900 CB 1.560 21 residues pruned to eliminate duplicates Z: 28 24.293 1.999 0.599 0.550 0.926 0.481 CB 1.505 28 residues pruned to eliminate duplicates Z: 21 34.711 2.050 1.046 0.896 0.950 0.850 CB 1.396 21 residues pruned to eliminate duplicates Z: 12 10.905 1.868 0.165 0.811 0.909 0.909 CB 1.267 12 residues pruned to eliminate duplicates Z: 6 5.277 1.756 -0.049 0.666 1.000 0.800 CB 1.212 6 residues pruned to eliminate duplicates Z: 20 33.208 2.098 0.844 0.933 1.000 0.947 CB 1.373 20 residues pruned to eliminate duplicates Z: 15 27.839 1.938 0.887 0.845 1.000 0.571 CB 1.512 15 residues pruned to eliminate duplicates Z: 15 16.727 1.736 0.562 0.933 0.929 0.857 CB 1.239 15 residues pruned to eliminate duplicates Z: 15 20.229 1.777 0.620 0.912 1.000 0.857 CA 1.330 15 residues pruned to eliminate duplicates Z: 31 20.517 1.936 0.585 0.613 0.900 0.733 CB 1.218 18 residues pruned to eliminate duplicates Z: 8 6.931 1.691 0.459 0.468 1.000 0.857 CA 1.096 Z: 15 22.722 1.969 0.673 0.858 1.000 0.857 CB 1.358 14 residues pruned to eliminate duplicates Z: 31 25.513 1.944 0.719 0.513 0.933 0.533 CB 1.473 31 residues pruned to eliminate duplicates Z: 20 30.658 2.048 0.639 0.900 1.000 0.789 CB 1.498 20 residues pruned to eliminate duplicates Z: 11 10.859 1.818 0.582 0.463 1.000 0.700 CB 1.240 Z: 14 25.715 1.900 0.727 0.878 1.000 0.846 CB 1.578 14 residues pruned to eliminate duplicates Z: 11 9.735 1.963 0.308 0.425 0.900 0.600 CB 1.440 Z: 43 27.181 1.906 0.826 0.600 0.905 0.690 CB 1.211 23 residues pruned to eliminate duplicates Z: 7 5.003 1.449 0.123 0.819 0.833 0.667 N 1.142 Z: 16 23.668 1.988 0.809 0.659 0.933 0.667 CB 1.571 16 residues pruned to eliminate duplicates Z: 27 8.321 1.659 0.425 0.269 0.846 0.423 CB 1.061 Z: 15 26.758 1.923 0.854 0.922 1.000 0.929 CA 1.411 11 residues pruned to eliminate duplicates Z: 20 18.876 1.876 0.570 0.830 0.895 0.526 CB 1.235 20 residues pruned to eliminate duplicates Z: 15 21.448 1.806 0.838 0.822 0.929 0.714 CB 1.407 15 residues pruned to eliminate duplicates Z: 11 14.559 1.716 0.663 0.894 1.000 0.800 CA 1.157 12 residues pruned to eliminate duplicates Z: 13 17.625 1.884 0.565 0.818 1.000 0.833 CB 1.310 12 residues pruned to eliminate duplicates Z: 24 18.848 1.971 0.592 0.502 0.957 0.522 CA 1.306 20 residues pruned to eliminate duplicates Z: 15 15.921 2.065 0.555 0.447 0.929 0.571 CB 1.506 15 residues pruned to eliminate duplicates Z: 17 11.442 1.684 0.526 0.498 0.938 0.562 CB 1.190 10 residues pruned to eliminate duplicates Z: 19 28.578 2.085 0.664 0.906 0.944 0.722 CB 1.462 19 residues pruned to eliminate duplicates Z: 22 31.106 2.000 0.865 0.847 0.952 0.905 CB 1.419 22 residues pruned to eliminate duplicates Z: 24 15.884 1.811 0.706 0.495 0.870 0.478 CB 1.238 22 residues pruned to eliminate duplicates Z: 17 17.292 1.711 0.693 0.838 0.938 0.625 CB 1.189 15 residues pruned to eliminate duplicates Z: 16 9.496 1.815 0.584 0.470 0.733 0.533 CB 1.199 Z: 25 15.531 1.895 0.495 0.501 0.917 0.708 CB 1.220 25 residues pruned to eliminate duplicates Z: 19 15.373 1.727 0.568 0.517 0.889 0.500 CB 1.481 20 residues pruned to eliminate duplicates Z: 9 4.975 1.783 0.430 0.401 0.625 0.375 CB 1.226 Z: 15 26.967 1.865 0.964 0.929 1.000 0.786 CB 1.377 15 residues pruned to eliminate duplicates Z: 16 8.311 1.724 0.407 0.424 0.733 0.333 CB 1.306 16 residues pruned to eliminate duplicates Z: 21 23.522 2.042 0.280 0.905 0.950 0.950 CB 1.508 21 residues pruned to eliminate duplicates Z: 24 20.198 1.868 0.456 0.739 1.000 0.739 CB 1.249 21 residues pruned to eliminate duplicates Z: 10 5.859 1.811 0.414 0.249 0.667 0.333 N 1.527 10 residues pruned to eliminate duplicates Z: 19 13.803 1.764 0.703 0.477 0.778 0.500 CA 1.426 12 residues pruned to eliminate duplicates Z: 22 24.369 1.981 0.380 0.927 0.952 0.810 CB 1.431 22 residues pruned to eliminate duplicates Z: 10 8.091 1.725 0.424 0.580 1.000 0.444 CA 1.017 10 residues pruned to eliminate duplicates Z: 13 8.438 1.722 0.226 0.517 0.750 0.500 CB 1.513 13 residues pruned to eliminate duplicates Z: 15 19.105 1.834 0.306 0.912 1.000 0.929 CB 1.510 15 residues pruned to eliminate duplicates 6 0.483 1.217 0.621 0.446 0.600 0.400 CB 0.193 ? Z: 20 26.532 2.096 0.308 0.930 1.000 0.842 CB 1.553 20 residues pruned to eliminate duplicates Z: 15 23.901 1.902 0.564 0.878 1.000 0.786 CA 1.558 15 residues pruned to eliminate duplicates Z: 7 8.683 1.487 0.550 0.902 1.000 0.833 CB 1.097 7 residues pruned to eliminate duplicates Z: 9 13.442 1.972 0.353 0.743 1.000 0.750 CB 1.434 14 residues pruned to eliminate duplicates Z: 6 3.324 1.701 0.068 0.546 0.800 0.600 CB 0.977 6 residues pruned to eliminate duplicates Z: 23 18.746 1.943 0.665 0.544 0.955 0.727 CB 1.240 25 residues pruned to eliminate duplicates Z: 12 8.064 1.864 0.679 0.459 0.727 0.455 CB 1.114 Z: 12 5.934 1.578 0.255 0.390 0.909 0.455 CB 1.116 12 residues pruned to eliminate duplicates Z: 21 26.348 2.003 0.360 0.926 1.000 0.950 CA 1.517 21 residues pruned to eliminate duplicates Z: 7 3.940 1.529 0.350 0.374 0.833 0.500 CA 1.070 Z: 20 9.854 1.703 0.387 0.469 0.789 0.421 CB 1.251 46 residues pruned to eliminate duplicates Z: 6 3.565 1.498 0.794 0.497 0.600 0.600 CB 0.992 Z: 9 5.947 1.574 0.315 0.622 1.000 0.375 CB 0.906 Z: 11 3.401 1.801 0.092 0.327 0.700 0.400 CB 0.944 Z: 14 25.126 2.009 0.532 0.932 1.000 0.846 CB 1.581 14 residues pruned to eliminate duplicates Z: 24 17.268 1.897 0.630 0.524 0.870 0.609 CA 1.308 23 residues pruned to eliminate duplicates Z: 20 30.037 2.113 0.582 0.929 0.947 0.842 CB 1.523 20 residues pruned to eliminate duplicates 7 1.690 1.533 -0.314 0.449 0.667 0.500 CB 1.036 ? Z: 20 13.820 1.811 0.626 0.375 0.842 0.579 CB 1.461 19 residues pruned to eliminate duplicates Z: 10 6.552 1.787 0.483 0.529 0.889 0.667 CA 0.901 10 residues pruned to eliminate duplicates Z: 28 23.776 2.047 0.604 0.508 0.852 0.741 CB 1.623 28 residues pruned to eliminate duplicates Z: 8 5.022 1.602 0.575 0.433 0.714 0.714 CB 1.129 Z: 11 11.752 1.560 0.725 0.782 0.900 0.800 CA 1.197 11 residues pruned to eliminate duplicates Z: 11 3.973 1.711 0.500 0.174 0.600 0.300 CB 1.211 Z: 12 8.920 1.727 0.561 0.590 0.818 0.727 CB 1.118 12 residues pruned to eliminate duplicates Z: 53 27.338 1.890 0.681 0.512 0.885 0.635 CB 1.333 46 residues pruned to eliminate duplicates Z: 25 15.664 1.778 0.720 0.525 0.792 0.583 CB 1.288 25 residues pruned to eliminate duplicates Z: 30 21.992 1.889 0.683 0.636 0.897 0.655 CB 1.261 29 residues pruned to eliminate duplicates Z: 12 8.285 1.666 0.521 0.486 0.909 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 17 6.391 1.553 0.428 0.424 0.875 0.312 CB 0.891 7 residues pruned to eliminate duplicates Z: 13 13.374 1.940 0.574 0.515 0.833 0.583 CA 1.494 13 residues pruned to eliminate duplicates Z: 22 27.331 2.023 0.560 0.836 0.952 0.905 CB 1.485 22 residues pruned to eliminate duplicates Z: 27 23.740 1.986 0.611 0.544 0.885 0.538 CA 1.575 27 residues pruned to eliminate duplicates Z: 22 26.904 2.021 0.613 0.870 0.905 0.714 CB 1.453 22 residues pruned to eliminate duplicates Z: 24 14.641 1.847 0.691 0.465 0.826 0.522 CB 1.225 24 residues pruned to eliminate duplicates Z: 7 4.026 1.393 0.180 0.590 0.833 0.667 N 1.100 Z: 6 2.937 1.258 0.724 0.295 1.000 0.600 CB 0.762 Z: 7 7.889 1.636 0.679 0.778 1.000 1.000 CB 0.917 Z: 18 16.221 1.926 0.693 0.533 0.824 0.471 CB 1.418 18 residues pruned to eliminate duplicates Z: 27 28.331 2.072 0.612 0.618 0.923 0.615 CB 1.612 28 residues pruned to eliminate duplicates Z: 6 2.366 1.560 0.055 0.433 0.800 0.600 CA 0.862 Z: 7 5.660 1.569 0.287 0.548 1.000 0.333 CB 1.092 Z: 9 2.822 1.544 0.822 0.351 0.625 0.500 CB 0.667 Z: 29 22.395 2.025 0.437 0.512 0.964 0.607 CB 1.490 29 residues pruned to eliminate duplicates Z: 28 20.933 1.920 0.637 0.564 0.815 0.556 CB 1.479 28 residues pruned to eliminate duplicates Z: 6 5.447 1.897 0.493 0.450 1.000 0.800 CB 0.906 6 residues pruned to eliminate duplicates Z: 16 16.920 1.723 0.495 0.877 1.000 0.933 CB 1.231 16 residues pruned to eliminate duplicates Z: 21 31.407 2.015 0.822 0.881 0.950 0.750 CB 1.458 21 residues pruned to eliminate duplicates Z: 8 6.432 1.713 0.427 0.815 0.714 0.429 CB 1.059 8 residues pruned to eliminate duplicates Z: 13 14.723 1.865 0.443 0.741 1.000 0.833 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 17.421 1.823 0.494 0.857 1.000 0.455 CB 1.421 12 residues pruned to eliminate duplicates Z: 15 25.647 1.802 0.945 0.882 1.000 0.714 CB 1.415 16 residues pruned to eliminate duplicates Z: 15 9.548 1.804 0.477 0.385 0.714 0.500 CB 1.516 13 residues pruned to eliminate duplicates Z: 38 22.942 1.877 0.688 0.514 0.865 0.676 CB 1.357 38 residues pruned to eliminate duplicates Z: 7 2.111 1.607 0.243 0.428 0.833 0.500 CB 0.558 Z: 15 9.951 1.703 0.496 0.446 0.786 0.714 CA 1.404 15 residues pruned to eliminate duplicates Z: 16 28.848 1.883 0.982 0.925 1.000 0.667 CA 1.401 16 residues pruned to eliminate duplicates Z: 9 8.631 1.592 1.138 0.348 0.750 0.375 CA 1.410 5 residues pruned to eliminate duplicates Z: 27 18.671 1.873 0.632 0.484 0.962 0.538 CA 1.266 27 residues pruned to eliminate duplicates Z: 24 17.273 1.970 0.604 0.505 0.913 0.609 CB 1.242 24 residues pruned to eliminate duplicates Z: 34 26.744 1.946 0.582 0.570 0.939 0.455 CB 1.505 33 residues pruned to eliminate duplicates Z: 23 13.313 1.741 0.788 0.396 0.773 0.591 CB 1.317 23 residues pruned to eliminate duplicates Z: 47 24.706 1.871 0.678 0.503 0.891 0.565 CB 1.297 50 residues pruned to eliminate duplicates Z: 16 6.457 1.616 0.400 0.272 0.867 0.467 CB 1.101 Z: 15 13.513 1.725 0.517 0.534 0.929 0.571 CB 1.438 15 residues pruned to eliminate duplicates Z: 11 12.770 1.768 0.559 0.638 1.000 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 30 21.479 1.911 0.576 0.503 0.862 0.517 CA 1.532 30 residues pruned to eliminate duplicates Z: 9 5.850 1.652 0.471 0.372 0.750 0.500 N 1.301 8 residues pruned to eliminate duplicates Z: 6 3.945 1.448 0.780 0.307 0.800 0.600 CB 1.061 Z: 9 6.929 1.586 0.639 0.535 0.750 0.500 CB 1.214 8 residues pruned to eliminate duplicates Z: 7 7.557 1.542 0.382 0.722 1.000 0.667 O 1.185 5 residues pruned to eliminate duplicates Z: 6 2.978 1.659 0.030 0.480 0.800 0.800 CB 0.994 Z: 13 2.491 1.278 0.237 0.405 0.750 0.333 CB 0.670 Z: 12 15.179 1.956 0.548 0.612 1.000 0.727 CA 1.359 12 residues pruned to eliminate duplicates Z: 13 24.123 2.144 0.653 0.907 1.000 0.750 CB 1.397 13 residues pruned to eliminate duplicates Z: 18 11.865 1.615 0.490 0.535 0.882 0.529 CB 1.309 18 residues pruned to eliminate duplicates Z: 8 5.578 1.809 -0.051 0.556 1.000 0.429 CB 1.164 Z: 28 25.231 2.011 0.546 0.560 0.926 0.630 CB 1.590 28 residues pruned to eliminate duplicates Z: 14 18.641 1.841 0.632 0.617 1.000 0.846 CA 1.541 14 residues pruned to eliminate duplicates Z: 7 2.826 1.554 0.280 0.196 0.833 0.500 CB 1.000 Z: 10 11.271 1.672 0.637 0.734 0.889 0.333 CA 1.251 7 residues pruned to eliminate duplicates Z: 11 5.003 1.638 0.160 0.407 1.000 0.400 CB 0.917 Z: 25 19.137 1.891 0.532 0.582 0.833 0.500 CB 1.495 25 residues pruned to eliminate duplicates Z: 8 2.535 1.402 0.175 0.421 0.857 0.857 CB 0.736 Z: 15 12.080 1.755 0.391 0.534 0.929 0.429 N 1.377 13 residues pruned to eliminate duplicates Z: 14 15.378 1.817 0.444 0.609 0.923 0.846 CA 1.589 14 residues pruned to eliminate duplicates Z: 46 23.628 1.898 0.704 0.505 0.844 0.578 CB 1.283 46 residues pruned to eliminate duplicates Z: 16 8.500 1.613 0.487 0.500 0.733 0.533 CB 1.248 16 residues pruned to eliminate duplicates Z: 14 10.864 1.786 0.492 0.533 0.846 0.462 CA 1.295 14 residues pruned to eliminate duplicates Z: 13 5.917 1.672 0.288 0.440 0.750 0.417 CB 1.125 Z: 14 18.862 1.800 0.741 0.867 1.000 1.000 CB 1.221 14 residues pruned to eliminate duplicates Z: 70 36.509 1.955 0.707 0.596 0.884 0.594 CB 1.359 81 residues pruned to eliminate duplicates Z: 8 6.373 1.528 0.695 0.564 1.000 0.714 CB 0.874 8 residues pruned to eliminate duplicates Z: 14 9.984 1.758 0.386 0.507 0.846 0.615 CA 1.333 14 residues pruned to eliminate duplicates Z: 6 2.285 1.507 0.483 0.276 0.600 0.400 CB 0.982 6 0.967 1.241 0.380 0.311 0.400 0.400 C 0.779 ? Z: 22 16.800 1.896 0.742 0.668 0.810 0.619 CB 1.174 22 residues pruned to eliminate duplicates Z: 8 3.801 1.459 0.684 0.365 0.714 0.286 N 0.947 Z: 6 5.881 1.780 0.235 0.587 0.800 0.600 O 1.375 5 residues pruned to eliminate duplicates Z: 6 3.267 1.471 0.520 0.377 0.600 0.400 CB 1.242 Z: 9 4.648 1.764 0.369 0.659 1.000 0.750 CB 0.587 Z: 7 2.260 1.441 0.226 0.383 0.667 0.667 C 0.888 Z: 20 25.596 2.068 0.321 0.890 0.947 0.789 CA 1.633 20 residues pruned to eliminate duplicates Z: 9 8.255 1.894 0.393 0.570 0.875 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 7 5.105 1.576 1.012 0.477 0.833 0.667 CB 0.807 Z: 12 15.150 1.676 0.601 0.869 1.000 0.727 CA 1.244 12 residues pruned to eliminate duplicates Z: 11 6.106 1.712 0.157 0.465 0.900 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 15 5.365 1.614 0.078 0.319 0.786 0.429 CB 1.282 10 residues pruned to eliminate duplicates Z: 16 30.060 1.879 1.007 0.932 1.000 0.800 CA 1.437 16 residues pruned to eliminate duplicates Z: 12 14.232 1.675 0.745 0.814 0.909 0.727 CA 1.229 12 residues pruned to eliminate duplicates Z: 10 2.792 1.511 0.205 0.370 0.889 0.667 CB 0.661 Z: 7 6.408 1.707 0.484 0.481 0.833 0.500 CB 1.263 Z: 15 9.719 1.795 0.409 0.496 0.857 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 7 2.022 1.398 0.086 0.199 0.667 0.667 O 1.167 Z: 22 15.887 1.809 0.243 0.823 0.952 0.857 CB 1.224 22 residues pruned to eliminate duplicates Z: 14 13.322 1.901 0.313 0.537 0.923 0.615 CA 1.546 15 residues pruned to eliminate duplicates Z: 7 3.728 1.763 -0.066 0.508 1.000 0.500 CB 0.918 6 residues pruned to eliminate duplicates Z: 6 2.631 1.588 0.101 0.504 0.600 0.400 CB 1.117 Z: 17 7.814 1.700 0.403 0.408 0.750 0.625 CB 1.202 17 residues pruned to eliminate duplicates Z: 23 8.970 1.662 0.477 0.335 0.773 0.545 CB 1.207 23 residues pruned to eliminate duplicates Z: 23 13.847 1.810 0.517 0.496 0.864 0.545 CA 1.250 30 residues pruned to eliminate duplicates Z: 6 3.827 1.392 0.286 0.434 1.000 0.400 CB 1.023 Z: 13 8.063 1.609 0.731 0.508 0.750 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 25 12.746 1.825 0.359 0.545 0.833 0.500 CB 1.204 25 residues pruned to eliminate duplicates Z: 10 8.610 1.831 0.172 0.554 1.000 0.667 CB 1.269 10 residues pruned to eliminate duplicates Z: 6 5.716 1.717 0.368 0.627 0.800 0.800 CB 1.207 Z: 10 2.921 1.651 0.221 0.316 0.556 0.222 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 2.021 1.271 0.205 0.428 0.833 0.500 CB 0.697 Z: 11 11.282 1.768 0.615 0.770 0.800 0.300 N 1.230 11 residues pruned to eliminate duplicates Z: 10 10.636 1.915 0.552 0.584 0.889 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 16 16.479 1.729 0.495 0.820 0.867 0.667 CA 1.439 16 residues pruned to eliminate duplicates Z: 12 6.641 1.781 0.559 0.348 0.909 0.455 CB 0.935 12 residues pruned to eliminate duplicates Z: 11 4.233 1.502 0.266 0.277 0.700 0.400 CB 1.295 11 residues pruned to eliminate duplicates Z: 8 5.217 1.681 1.021 0.325 0.571 0.286 CB 1.231 8 residues pruned to eliminate duplicates Z: 9 3.866 1.702 0.261 0.364 0.750 0.375 CB 0.982 Z: 17 11.411 1.712 0.568 0.396 1.000 0.500 CA 1.186 17 residues pruned to eliminate duplicates 6 1.549 1.493 0.346 0.295 0.600 0.400 N 0.722 ? Z: 18 11.978 1.789 0.563 0.433 0.824 0.529 CB 1.352 18 residues pruned to eliminate duplicates Z: 10 4.287 1.644 0.254 0.394 0.889 0.444 CB 0.873 10 residues pruned to eliminate duplicates Z: 39 27.388 1.940 0.712 0.552 0.947 0.605 CA 1.342 39 residues pruned to eliminate duplicates Z: 13 11.025 1.923 0.652 0.391 0.917 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 27 18.524 2.028 0.632 0.380 0.808 0.538 CB 1.546 27 residues pruned to eliminate duplicates 7 1.760 1.311 0.460 0.363 0.667 0.500 CA 0.653 ? Z: 23 16.167 1.902 0.665 0.490 0.909 0.636 CB 1.209 23 residues pruned to eliminate duplicates Z: 39 23.618 1.911 0.677 0.498 0.895 0.684 CB 1.338 39 residues pruned to eliminate duplicates Z: 7 6.453 1.640 0.372 0.699 0.833 0.833 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 8.306 1.587 0.447 0.877 1.000 0.200 N 1.175 5 residues pruned to eliminate duplicates Z: 29 23.159 2.044 0.665 0.503 0.821 0.429 CB 1.561 29 residues pruned to eliminate duplicates Z: 17 20.405 1.770 0.717 0.913 1.000 0.938 CA 1.188 17 residues pruned to eliminate duplicates Z: 26 8.964 1.814 0.344 0.266 0.760 0.360 CB 1.263 32 residues pruned to eliminate duplicates Z: 9 3.312 1.334 0.315 0.346 0.750 0.375 CB 1.052 Z: 18 21.597 1.994 0.968 0.650 0.824 0.588 CB 1.409 18 residues pruned to eliminate duplicates 6 1.592 1.598 0.347 0.269 0.400 0.400 N 1.076 ? Using tripeptides from previous cycle as seeds 8 1.138 1.584 0.034 0.071 0.429 0.000 CB 1.073 ? Z: 14 6.424 1.594 0.338 0.418 0.846 0.385 CB 1.075 14 residues pruned to eliminate duplicates Z: 11 4.765 1.714 0.448 0.361 0.800 0.500 CB 0.882 Z: 6 4.760 1.482 1.165 0.288 1.000 0.600 CA 0.842 6 residues pruned to eliminate duplicates Z: 13 15.800 1.954 0.646 0.553 0.917 0.500 CA 1.469 13 residues pruned to eliminate duplicates Z: 6 2.323 1.676 0.181 0.481 0.800 0.400 CA 0.668 6 residues pruned to eliminate duplicates Z: 15 9.778 1.810 0.396 0.465 0.786 0.500 CB 1.364 15 residues pruned to eliminate duplicates Z: 13 12.733 1.905 0.409 0.486 0.917 0.667 CB 1.516 13 residues pruned to eliminate duplicates Z: 15 8.762 1.781 0.407 0.424 0.857 0.500 CB 1.180 15 residues pruned to eliminate duplicates Z: 16 10.061 1.816 0.394 0.421 0.800 0.467 N 1.393 16 residues pruned to eliminate duplicates Z: 24 15.611 1.832 0.502 0.484 0.826 0.565 N 1.455 24 residues pruned to eliminate duplicates Z: 16 10.950 1.808 0.370 0.453 0.800 0.533 CA 1.497 16 residues pruned to eliminate duplicates Z: 56 21.006 1.807 0.615 0.512 0.782 0.564 CB 1.227 75 residues pruned to eliminate duplicates Z: 12 21.029 2.002 0.893 0.834 0.818 0.727 CA 1.533 14 residues pruned to eliminate duplicates Z: 16 23.672 1.810 0.844 0.874 0.933 0.733 CA 1.428 16 residues pruned to eliminate duplicates Z: 12 22.309 2.000 0.813 0.844 0.909 0.727 CB 1.518 12 residues pruned to eliminate duplicates Z: 13 19.872 1.932 0.850 0.769 0.917 0.667 CB 1.379 13 residues pruned to eliminate duplicates Z: 16 19.537 1.878 0.809 0.711 0.933 0.800 CB 1.314 16 residues pruned to eliminate duplicates Z: 15 11.134 1.853 0.473 0.654 0.857 0.571 CB 1.102 15 residues pruned to eliminate duplicates Z: 13 17.643 1.936 0.552 0.761 0.917 0.917 CA 1.467 13 residues pruned to eliminate duplicates Z: 14 15.860 1.855 0.623 0.717 0.923 0.769 CB 1.301 14 residues pruned to eliminate duplicates Z: 15 19.712 1.908 0.749 0.793 0.929 0.857 CB 1.314 15 residues pruned to eliminate duplicates Z: 15 18.439 1.863 0.781 0.778 0.929 0.929 CB 1.251 15 residues pruned to eliminate duplicates Z: 21 19.981 1.803 0.825 0.604 1.000 0.600 CB 1.230 38 residues pruned to eliminate duplicates Z: 19 17.900 1.804 0.738 0.595 0.944 0.833 CB 1.301 19 residues pruned to eliminate duplicates Z: 14 5.907 1.620 0.222 0.471 0.846 0.385 CB 1.007 14 residues pruned to eliminate duplicates Z: 7 3.591 1.598 0.234 0.393 0.667 0.333 CB 1.249 7 residues pruned to eliminate duplicates Z: 47 23.114 1.891 0.583 0.533 0.870 0.587 CB 1.268 47 residues pruned to eliminate duplicates Z: 22 8.043 1.656 0.433 0.355 0.810 0.381 CB 1.069 22 residues pruned to eliminate duplicates Z: 24 16.544 1.954 0.548 0.610 0.870 0.435 CB 1.182 24 residues pruned to eliminate duplicates Z: 10 4.883 1.814 0.548 0.365 0.667 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 39 21.881 1.920 0.642 0.520 0.868 0.605 CB 1.271 39 residues pruned to eliminate duplicates Z: 43 20.673 1.879 0.409 0.537 0.881 0.619 CB 1.319 43 residues pruned to eliminate duplicates Z: 29 20.885 1.910 0.596 0.637 0.893 0.679 CB 1.275 30 residues pruned to eliminate duplicates 6 1.626 1.450 1.100 0.100 0.600 0.200 CA 0.663 ? Z: 17 23.817 1.873 0.998 0.756 0.938 0.750 CB 1.351 17 residues pruned to eliminate duplicates Z: 46 24.422 1.883 0.617 0.554 0.889 0.533 CB 1.277 46 residues pruned to eliminate duplicates Z: 24 18.213 1.888 0.737 0.548 0.957 0.522 CB 1.156 24 residues pruned to eliminate duplicates Z: 26 17.491 1.864 0.726 0.550 0.880 0.720 CB 1.177 26 residues pruned to eliminate duplicates Z: 50 22.388 1.791 0.579 0.499 0.898 0.531 CB 1.260 50 residues pruned to eliminate duplicates Z: 18 26.043 2.018 0.992 0.690 0.941 0.647 CB 1.403 18 residues pruned to eliminate duplicates Z: 35 21.001 1.900 0.578 0.564 0.882 0.588 CB 1.280 35 residues pruned to eliminate duplicates Z: 34 18.952 1.876 0.635 0.536 0.879 0.636 CB 1.182 34 residues pruned to eliminate duplicates Z: 32 23.523 1.888 0.892 0.523 0.871 0.613 CB 1.327 32 residues pruned to eliminate duplicates Z: 36 19.072 1.866 0.716 0.500 0.886 0.543 CB 1.136 36 residues pruned to eliminate duplicates Z: 43 22.498 1.876 0.494 0.533 0.905 0.619 CB 1.325 43 residues pruned to eliminate duplicates Z: 31 23.488 1.925 0.753 0.550 0.867 0.567 CB 1.396 31 residues pruned to eliminate duplicates Z: 46 22.760 1.899 0.602 0.530 0.867 0.556 CB 1.249 46 residues pruned to eliminate duplicates Z: 43 26.028 1.916 0.684 0.582 0.905 0.667 CB 1.271 43 residues pruned to eliminate duplicates Z: 25 21.682 1.866 0.950 0.594 0.917 0.667 CB 1.214 25 residues pruned to eliminate duplicates Z: 42 20.870 1.883 0.527 0.579 0.878 0.707 CB 1.196 42 residues pruned to eliminate duplicates Z: 35 20.269 1.876 0.440 0.595 0.882 0.559 CB 1.332 35 residues pruned to eliminate duplicates Z: 39 19.358 1.876 0.514 0.536 0.895 0.711 CB 1.193 39 residues pruned to eliminate duplicates Z: 15 8.715 1.731 0.348 0.457 0.786 0.571 CB 1.328 15 residues pruned to eliminate duplicates Z: 17 7.373 1.800 0.520 0.400 0.688 0.438 CB 1.089 17 residues pruned to eliminate duplicates Z: 42 22.784 1.933 0.530 0.593 0.829 0.537 CB 1.327 42 residues pruned to eliminate duplicates Z: 17 13.079 1.789 0.678 0.446 0.875 0.562 CB 1.315 17 residues pruned to eliminate duplicates Z: 43 24.043 1.885 0.576 0.570 0.905 0.571 CB 1.290 43 residues pruned to eliminate duplicates Z: 45 24.624 1.922 0.543 0.568 0.886 0.523 CB 1.322 45 residues pruned to eliminate duplicates Z: 17 11.280 1.782 0.618 0.489 0.875 0.438 CB 1.131 17 residues pruned to eliminate duplicates Z: 19 10.113 1.774 0.578 0.402 0.722 0.389 CB 1.307 19 residues pruned to eliminate duplicates Z: 13 11.903 1.829 0.731 0.402 0.833 0.417 CB 1.444 Z: 9 8.877 1.459 0.408 0.784 1.000 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 9 9.337 1.672 0.733 0.602 0.750 0.500 CA 1.379 9 residues pruned to eliminate duplicates Z: 11 12.295 1.732 0.860 0.634 0.700 0.500 CA 1.521 11 residues pruned to eliminate duplicates Z: 10 15.111 1.818 0.451 0.754 1.000 0.778 CA 1.523 10 residues pruned to eliminate duplicates Z: 11 10.941 1.707 0.663 0.752 0.800 0.700 CA 1.217 11 residues pruned to eliminate duplicates Z: 13 12.335 1.638 0.553 0.775 0.917 0.750 CA 1.198 13 residues pruned to eliminate duplicates Z: 11 14.203 1.714 0.570 0.718 0.900 0.600 CA 1.522 11 residues pruned to eliminate duplicates Z: 9 16.528 1.875 0.803 0.793 0.875 0.625 CA 1.528 9 residues pruned to eliminate duplicates Z: 11 11.908 1.687 0.817 0.690 0.800 0.700 CA 1.290 11 residues pruned to eliminate duplicates Z: 16 17.283 1.801 0.735 0.549 0.933 0.667 CA 1.459 16 residues pruned to eliminate duplicates Z: 6 3.813 1.537 1.029 0.354 1.000 1.000 CA 0.641 Z: 6 2.923 1.368 0.563 0.332 1.000 0.800 CA 0.734 5 residues pruned to eliminate duplicates Z: 10 3.649 1.295 0.603 0.289 0.778 0.222 CA 0.955 10 residues pruned to eliminate duplicates Z: 14 14.466 1.773 0.685 0.559 0.846 0.538 CA 1.498 21 residues pruned to eliminate duplicates Z: 35 19.837 1.870 0.685 0.417 0.882 0.618 CB 1.334 35 residues pruned to eliminate duplicates Z: 19 14.746 1.675 0.478 0.518 1.000 0.778 CA 1.380 19 residues pruned to eliminate duplicates Z: 21 15.048 1.681 0.549 0.496 0.950 0.750 CB 1.365 21 residues pruned to eliminate duplicates Z: 21 8.881 1.595 0.465 0.311 0.900 0.400 CB 1.164 20 residues pruned to eliminate duplicates Z: 6 6.171 1.509 0.709 0.362 1.000 0.600 CA 1.242 6 residues pruned to eliminate duplicates Z: 19 8.098 1.660 0.555 0.269 0.889 0.167 CB 1.082 19 residues pruned to eliminate duplicates Z: 17 12.146 1.758 0.674 0.381 0.875 0.250 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 9.502 1.690 0.919 0.560 0.833 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 12 13.157 1.777 0.695 0.538 0.909 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 8 10.568 1.952 0.458 0.559 1.000 0.571 CA 1.325 8 residues pruned to eliminate duplicates Z: 12 8.001 1.790 0.687 0.481 0.909 0.545 CB 0.895 13 residues pruned to eliminate duplicates Z: 6 4.332 1.638 0.273 0.561 1.000 0.200 CB 0.875 7 residues pruned to eliminate duplicates Z: 6 4.119 1.554 0.405 0.518 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 17 5.058 1.596 0.194 0.332 0.812 0.562 CB 0.982 12 residues pruned to eliminate duplicates Z: 7 7.010 1.790 0.195 0.502 1.000 0.667 CA 1.335 7 residues pruned to eliminate duplicates Z: 9 3.622 1.720 0.152 0.258 1.000 0.500 CB 0.853 9 residues pruned to eliminate duplicates Z: 10 4.327 1.674 0.211 0.256 1.000 0.667 CB 0.942 10 residues pruned to eliminate duplicates Z: 10 4.091 1.681 0.295 0.254 0.889 0.778 CB 0.935 10 residues pruned to eliminate duplicates Z: 7 4.607 1.233 1.126 0.652 1.000 0.833 N 0.622 8 residues pruned to eliminate duplicates Z: 15 7.067 1.493 0.553 0.381 0.929 0.286 CA 0.996 15 residues pruned to eliminate duplicates Z: 15 8.099 1.555 0.639 0.376 0.929 0.286 N 1.044 17 residues pruned to eliminate duplicates Z: 6 6.367 1.796 0.564 0.526 0.800 0.400 CB 1.235 Z: 6 6.326 1.855 0.532 0.600 0.800 0.400 CB 1.132 6 residues pruned to eliminate duplicates Z: 7 7.656 1.605 0.347 0.714 1.000 0.500 CB 1.191 6 residues pruned to eliminate duplicates Z: 9 10.323 1.640 0.660 0.731 0.875 0.375 CB 1.244 6 residues pruned to eliminate duplicates Z: 8 7.889 1.677 0.305 0.740 0.857 0.429 CB 1.282 8 residues pruned to eliminate duplicates Z: 31 29.068 2.011 0.467 0.711 0.933 0.667 CB 1.591 32 residues pruned to eliminate duplicates Z: 8 7.768 1.694 0.333 0.792 0.714 0.143 CA 1.408 8 residues pruned to eliminate duplicates Z: 35 21.009 1.895 0.476 0.571 0.824 0.559 CB 1.460 35 residues pruned to eliminate duplicates Z: 32 23.004 1.955 0.597 0.634 0.806 0.677 CB 1.447 32 residues pruned to eliminate duplicates Z: 28 26.382 2.006 0.562 0.717 0.889 0.741 CB 1.497 28 residues pruned to eliminate duplicates Z: 29 24.341 1.945 0.504 0.683 0.929 0.607 CB 1.431 29 residues pruned to eliminate duplicates Z: 28 20.595 1.999 0.297 0.670 0.852 0.704 CB 1.534 28 residues pruned to eliminate duplicates Z: 31 27.476 1.996 0.512 0.753 0.900 0.733 CB 1.475 31 residues pruned to eliminate duplicates Z: 21 29.810 2.110 0.607 0.825 0.900 0.800 CB 1.649 21 residues pruned to eliminate duplicates Z: 27 29.094 2.033 0.558 0.747 0.962 0.769 CB 1.503 27 residues pruned to eliminate duplicates Z: 23 28.427 2.056 0.707 0.785 0.864 0.773 CB 1.556 23 residues pruned to eliminate duplicates Z: 33 20.517 1.917 0.638 0.620 0.812 0.688 CB 1.269 33 residues pruned to eliminate duplicates Z: 30 26.988 1.955 0.793 0.654 0.897 0.690 CB 1.382 30 residues pruned to eliminate duplicates Z: 25 28.397 2.012 0.826 0.755 0.875 0.542 CB 1.437 25 residues pruned to eliminate duplicates Z: 24 36.047 2.091 0.829 0.820 0.957 0.609 CB 1.557 24 residues pruned to eliminate duplicates Z: 33 25.243 1.971 0.635 0.687 0.906 0.594 CB 1.287 33 residues pruned to eliminate duplicates Z: 25 34.905 2.052 0.793 0.783 0.958 0.792 CB 1.575 25 residues pruned to eliminate duplicates Z: 25 32.155 1.991 0.890 0.766 0.958 0.625 CB 1.438 25 residues pruned to eliminate duplicates Z: 29 27.236 1.975 0.775 0.702 0.929 0.714 CB 1.315 29 residues pruned to eliminate duplicates Z: 26 28.927 1.985 0.839 0.708 0.920 0.640 CB 1.426 26 residues pruned to eliminate duplicates Z: 30 29.548 2.036 0.734 0.717 0.862 0.621 CB 1.482 30 residues pruned to eliminate duplicates Z: 27 24.531 2.021 0.725 0.729 0.808 0.692 CB 1.390 27 residues pruned to eliminate duplicates Z: 30 31.441 2.010 0.748 0.731 0.931 0.621 CB 1.449 30 residues pruned to eliminate duplicates Z: 30 22.760 1.973 0.724 0.677 0.828 0.552 CB 1.276 30 residues pruned to eliminate duplicates Z: 24 30.525 2.075 0.686 0.781 0.913 0.870 CB 1.556 24 residues pruned to eliminate duplicates Z: 30 24.523 1.985 0.678 0.652 0.897 0.655 CB 1.324 30 residues pruned to eliminate duplicates Z: 30 26.015 1.978 0.644 0.650 0.931 0.655 CB 1.388 30 residues pruned to eliminate duplicates Z: 39 23.965 1.985 0.507 0.525 0.895 0.553 CB 1.417 39 residues pruned to eliminate duplicates Z: 32 16.744 1.914 0.528 0.444 0.903 0.613 CB 1.206 32 residues pruned to eliminate duplicates Z: 31 16.816 1.872 0.593 0.422 0.900 0.533 CB 1.240 31 residues pruned to eliminate duplicates Z: 26 15.824 1.920 0.442 0.508 0.880 0.680 CB 1.290 26 residues pruned to eliminate duplicates Z: 24 18.651 1.986 0.617 0.529 0.913 0.696 CB 1.289 24 residues pruned to eliminate duplicates Z: 23 18.056 1.965 0.639 0.504 0.955 0.591 CA 1.247 23 residues pruned to eliminate duplicates Z: 23 18.434 1.990 0.638 0.515 0.955 0.591 CA 1.245 23 residues pruned to eliminate duplicates Z: 24 19.296 1.976 0.671 0.509 0.957 0.696 CB 1.263 24 residues pruned to eliminate duplicates Z: 22 19.118 2.005 0.692 0.562 0.905 0.714 CA 1.280 22 residues pruned to eliminate duplicates Z: 37 25.503 1.973 0.559 0.588 0.944 0.667 CA 1.344 37 residues pruned to eliminate duplicates Z: 23 16.927 1.965 0.604 0.527 0.909 0.682 CA 1.226 23 residues pruned to eliminate duplicates Z: 24 19.751 1.979 0.600 0.561 0.913 0.609 CA 1.344 24 residues pruned to eliminate duplicates Z: 27 16.745 1.951 0.476 0.482 0.923 0.615 CB 1.258 27 residues pruned to eliminate duplicates Z: 25 17.892 1.951 0.590 0.503 0.917 0.667 CA 1.280 25 residues pruned to eliminate duplicates Z: 13 11.025 1.897 0.737 0.490 0.917 0.583 CA 1.065 13 residues pruned to eliminate duplicates Z: 24 16.317 1.950 0.552 0.455 0.913 0.478 CB 1.290 24 residues pruned to eliminate duplicates Z: 10 7.110 1.876 0.494 0.434 0.889 0.444 CA 1.018 10 residues pruned to eliminate duplicates Z: 25 16.162 1.931 0.576 0.472 0.875 0.458 CA 1.275 25 residues pruned to eliminate duplicates Z: 23 17.362 1.924 0.543 0.587 0.909 0.682 CA 1.262 23 residues pruned to eliminate duplicates Z: 13 8.548 1.866 0.496 0.396 0.917 0.417 CA 1.076 13 residues pruned to eliminate duplicates Z: 25 14.751 1.931 0.469 0.445 0.917 0.500 CB 1.225 25 residues pruned to eliminate duplicates Z: 24 16.263 1.913 0.693 0.503 0.870 0.565 CB 1.200 24 residues pruned to eliminate duplicates Z: 24 18.091 1.839 0.649 0.537 0.913 0.522 CA 1.313 24 residues pruned to eliminate duplicates Z: 45 23.967 1.901 0.639 0.475 0.909 0.568 CB 1.309 45 residues pruned to eliminate duplicates Z: 25 21.435 1.904 0.673 0.497 1.000 0.542 CA 1.378 25 residues pruned to eliminate duplicates Z: 23 18.389 1.873 0.437 0.658 0.955 0.636 CA 1.319 23 residues pruned to eliminate duplicates Z: 26 20.391 1.918 0.653 0.561 0.920 0.680 CA 1.318 26 residues pruned to eliminate duplicates Z: 32 21.010 1.871 0.658 0.509 0.903 0.613 CA 1.335 32 residues pruned to eliminate duplicates Z: 39 28.453 1.945 0.704 0.552 0.947 0.632 CA 1.398 39 residues pruned to eliminate duplicates Z: 25 19.170 1.936 0.625 0.539 0.875 0.708 CA 1.369 25 residues pruned to eliminate duplicates Z: 26 18.113 1.871 0.585 0.577 0.840 0.720 CA 1.350 26 residues pruned to eliminate duplicates Z: 37 19.598 1.888 0.498 0.543 0.861 0.694 CB 1.286 37 residues pruned to eliminate duplicates Z: 46 26.012 1.910 0.605 0.509 0.956 0.578 CB 1.313 46 residues pruned to eliminate duplicates Z: 19 17.713 1.893 0.554 0.516 0.889 0.444 CA 1.572 19 residues pruned to eliminate duplicates Z: 31 12.644 1.805 0.496 0.424 0.733 0.433 CB 1.261 38 residues pruned to eliminate duplicates Z: 35 22.731 1.889 0.596 0.542 0.882 0.559 CB 1.407 37 residues pruned to eliminate duplicates Z: 15 19.508 1.896 0.578 0.730 1.000 0.357 CA 1.417 15 residues pruned to eliminate duplicates Z: 41 20.291 1.837 0.616 0.467 0.875 0.625 CB 1.277 41 residues pruned to eliminate duplicates Z: 37 21.446 1.900 0.536 0.506 0.889 0.500 CB 1.369 37 residues pruned to eliminate duplicates Z: 29 13.865 1.789 0.657 0.365 0.786 0.357 CB 1.300 27 residues pruned to eliminate duplicates Z: 6 2.759 1.468 0.270 0.425 1.000 0.600 CB 0.716 6 residues pruned to eliminate duplicates Z: 38 19.422 1.871 0.599 0.483 0.811 0.541 CB 1.339 38 residues pruned to eliminate duplicates Z: 51 27.345 1.938 0.633 0.556 0.860 0.700 CB 1.346 51 residues pruned to eliminate duplicates Z: 27 21.039 1.895 0.568 0.606 0.808 0.577 CA 1.555 27 residues pruned to eliminate duplicates Z: 22 7.958 1.757 0.503 0.331 0.667 0.286 CB 1.186 22 residues pruned to eliminate duplicates Z: 6 2.900 1.633 0.010 0.490 0.600 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 38 20.344 1.820 0.576 0.526 0.784 0.486 N 1.450 44 residues pruned to eliminate duplicates Z: 6 3.957 1.462 0.472 0.406 0.800 0.800 CA 1.134 6 residues pruned to eliminate duplicates Z: 11 12.331 1.747 0.750 0.589 1.000 0.900 CA 1.171 12 residues pruned to eliminate duplicates Z: 11 7.194 1.287 0.776 0.581 0.900 0.500 C 1.023 11 residues pruned to eliminate duplicates Z: 11 10.362 1.752 0.560 0.456 0.900 0.600 CB 1.393 11 residues pruned to eliminate duplicates Z: 12 7.251 1.658 0.275 0.427 0.909 0.455 CA 1.227 12 residues pruned to eliminate duplicates Z: 16 14.027 1.672 0.905 0.434 0.933 0.600 N 1.304 16 residues pruned to eliminate duplicates Z: 13 12.504 1.765 0.594 0.573 0.917 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 10 2.728 1.422 0.269 0.304 0.556 0.222 CB 1.128 Z: 6 2.738 1.539 0.608 0.361 0.800 0.600 CA 0.718 6 residues pruned to eliminate duplicates Z: 30 17.112 1.940 0.445 0.468 0.828 0.483 CB 1.415 30 residues pruned to eliminate duplicates Z: 17 14.829 1.959 0.537 0.444 0.875 0.562 CB 1.491 17 residues pruned to eliminate duplicates Z: 18 11.459 1.945 0.409 0.448 0.882 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 7 3.608 1.715 0.019 0.281 0.833 0.500 CA 1.294 7 residues pruned to eliminate duplicates Z: 14 14.641 2.055 0.531 0.491 0.923 0.692 CB 1.411 14 residues pruned to eliminate duplicates Z: 32 21.134 2.008 0.518 0.498 0.871 0.581 CB 1.433 30 residues pruned to eliminate duplicates Z: 7 2.731 1.282 0.873 0.226 0.667 0.167 CA 0.960 7 residues pruned to eliminate duplicates Z: 18 14.395 1.960 0.585 0.435 0.882 0.588 CB 1.362 18 residues pruned to eliminate duplicates Z: 6 2.964 1.399 0.523 0.339 0.800 0.000 CB 0.927 6 residues pruned to eliminate duplicates Z: 22 9.128 1.751 0.469 0.388 0.857 0.571 CB 1.017 21 residues pruned to eliminate duplicates Z: 8 8.151 1.769 0.351 0.626 0.857 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 32 22.072 1.997 0.560 0.499 0.871 0.581 CB 1.463 32 residues pruned to eliminate duplicates Z: 23 8.625 1.750 0.404 0.427 0.682 0.364 CB 1.183 23 residues pruned to eliminate duplicates Z: 21 11.657 1.872 0.510 0.525 0.850 0.400 CB 1.059 21 residues pruned to eliminate duplicates Z: 33 14.881 1.881 0.528 0.423 0.812 0.562 CB 1.221 33 residues pruned to eliminate duplicates Z: 43 20.828 1.913 0.544 0.497 0.833 0.571 CB 1.309 43 residues pruned to eliminate duplicates Z: 31 16.476 1.942 0.538 0.481 0.833 0.600 CB 1.232 31 residues pruned to eliminate duplicates Z: 22 11.722 1.859 0.276 0.502 0.857 0.333 CB 1.255 22 residues pruned to eliminate duplicates Z: 17 8.967 1.884 0.353 0.591 0.688 0.562 CB 1.173 17 residues pruned to eliminate duplicates Z: 10 9.082 1.998 0.331 0.600 0.778 0.333 CB 1.330 10 residues pruned to eliminate duplicates Z: 19 13.079 1.798 0.449 0.514 0.889 0.389 CB 1.313 19 residues pruned to eliminate duplicates Z: 11 8.112 1.922 0.170 0.534 0.900 0.300 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 10.553 1.853 0.364 0.564 0.833 0.333 CB 1.359 13 residues pruned to eliminate duplicates Z: 15 9.874 1.764 0.693 0.574 0.786 0.357 CB 1.047 15 residues pruned to eliminate duplicates Z: 10 11.157 1.781 0.630 0.616 0.889 0.333 CA 1.291 10 residues pruned to eliminate duplicates Z: 24 19.189 1.942 0.578 0.720 0.957 0.826 CB 1.119 24 residues pruned to eliminate duplicates Z: 22 22.604 1.978 0.582 0.772 0.952 0.714 CB 1.301 22 residues pruned to eliminate duplicates Z: 25 17.881 1.934 0.498 0.676 0.958 0.667 CB 1.119 25 residues pruned to eliminate duplicates Z: 25 17.120 1.901 0.478 0.622 0.917 0.625 CB 1.209 25 residues pruned to eliminate duplicates Z: 33 18.608 1.930 0.550 0.595 0.844 0.531 CB 1.190 33 residues pruned to eliminate duplicates Z: 15 16.458 1.914 0.651 0.684 1.000 0.786 CB 1.176 13 residues pruned to eliminate duplicates Z: 14 17.219 1.939 0.508 0.850 0.923 0.615 CB 1.311 14 residues pruned to eliminate duplicates Z: 11 8.661 1.861 0.297 0.677 0.700 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 24 13.489 1.777 0.464 0.605 0.826 0.478 CB 1.185 24 residues pruned to eliminate duplicates Z: 23 9.688 1.817 0.380 0.584 0.727 0.409 CB 1.046 23 residues pruned to eliminate duplicates Z: 31 26.986 2.033 0.616 0.528 0.867 0.600 CB 1.682 31 residues pruned to eliminate duplicates Z: 40 28.523 1.950 0.563 0.546 0.897 0.564 CB 1.597 44 residues pruned to eliminate duplicates Z: 8 2.327 1.425 0.082 0.392 0.714 0.571 CB 0.895 8 residues pruned to eliminate duplicates Z: 33 28.662 2.019 0.675 0.522 0.906 0.594 CB 1.618 33 residues pruned to eliminate duplicates Z: 21 17.688 1.914 0.681 0.492 0.850 0.500 CB 1.458 21 residues pruned to eliminate duplicates Z: 27 29.336 2.092 0.655 0.577 0.923 0.615 CB 1.671 27 residues pruned to eliminate duplicates Z: 30 27.400 2.046 0.686 0.527 0.897 0.621 CB 1.602 30 residues pruned to eliminate duplicates Z: 28 27.163 2.047 0.711 0.569 0.926 0.481 CB 1.507 28 residues pruned to eliminate duplicates Z: 31 26.643 2.052 0.567 0.527 0.900 0.667 CB 1.637 31 residues pruned to eliminate duplicates Z: 31 25.678 2.022 0.582 0.547 0.933 0.533 CB 1.499 31 residues pruned to eliminate duplicates Z: 27 29.944 2.039 0.801 0.582 0.885 0.462 CA 1.671 27 residues pruned to eliminate duplicates Z: 30 34.070 2.030 0.825 0.539 0.966 0.621 CB 1.702 30 residues pruned to eliminate duplicates Z: 28 29.122 2.055 0.672 0.582 0.926 0.593 CB 1.628 28 residues pruned to eliminate duplicates Z: 50 28.598 1.930 0.660 0.532 0.857 0.551 CB 1.441 50 residues pruned to eliminate duplicates Z: 6 2.050 1.535 0.145 0.364 0.600 0.200 CB 1.006 6 residues pruned to eliminate duplicates Z: 29 21.335 2.060 0.514 0.493 0.857 0.500 CB 1.519 29 residues pruned to eliminate duplicates Z: 26 28.853 2.052 0.640 0.603 0.960 0.680 CA 1.620 24 residues pruned to eliminate duplicates Z: 20 17.251 1.928 0.627 0.438 0.842 0.579 CB 1.597 20 residues pruned to eliminate duplicates Z: 20 21.097 1.993 0.756 0.546 0.842 0.526 CA 1.569 20 residues pruned to eliminate duplicates Z: 22 18.854 1.870 0.664 0.501 0.857 0.524 CB 1.541 20 residues pruned to eliminate duplicates 6 1.569 1.435 0.201 0.241 0.600 0.400 O 0.917 ? Z: 6 2.691 1.534 0.741 0.233 0.600 0.200 CB 1.024 322 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 16 D: 44 E: 9 F: 12 G: 28 H: 13 I: 13 J: 94 K: 78 CC for partial structure against native data = 29.57 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.461, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.792 for dens.mod. cycle 9 TimeTaking 70.73