null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:21:56 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.ins Phases from ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phi Native data from ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.hkl Listing output to ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.lst Phases output to ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phs Poly-Ala trace output to ./2op5-2.2-parrot-noncs/2op5-2.2-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 21 Allowed origin shift code: 4 36536 Reflections read from file ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phi 36536 Reflections read from file ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.hkl 36536 Unique data, highest resolution = 2.190 Angstroms Anisotropic scaling: intensities multiplied by 0.000118h^2 +0.000007k^2 -0.000007l^2 +0.000000kl +0.000000hl +0.000000hk 17 Reflections with d > 2.390 and 0 in range 2.390 > d > 2.190 added Density sharpening factor set to 0.47 Fourier grid = 128 x 128 x 51 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.641 ** -f missing ?? ** = 0.257, Contrast = 0.100, Connect. = 0.555 for dens.mod. cycle 1 = 0.274, Contrast = 0.238, Connect. = 0.570 for dens.mod. cycle 2 = 0.291, Contrast = 0.382, Connect. = 0.649 for dens.mod. cycle 3 = 0.300, Contrast = 0.479, Connect. = 0.689 for dens.mod. cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2776 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 609 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 16.634 1.614 0.905 0.873 0.800 0.550 CB 1.101 B: 17 19.688 1.788 0.781 0.796 0.938 0.750 CB 1.272 C: 15 8.122 1.553 0.251 0.843 0.929 0.643 CB 0.896 D: 14 12.845 1.813 0.891 0.406 0.923 0.538 CB 1.243 E: 14 5.508 1.564 0.760 0.334 0.769 0.538 CB 0.865 F: 17 22.462 1.649 1.006 0.859 1.000 0.875 CB 1.250 11 residues pruned to eliminate duplicates G: 18 17.431 1.826 0.706 0.738 0.941 0.647 CB 1.165 18 residues pruned to eliminate duplicates H: 17 15.084 1.767 0.581 0.792 0.938 0.750 CB 1.114 17 residues pruned to eliminate duplicates I: 13 10.312 1.395 0.826 0.880 1.000 0.500 CB 0.847 J: 8 4.143 1.200 0.282 0.794 1.000 0.714 CB 0.786 K: 19 19.228 1.671 0.545 0.902 0.944 0.667 CA 1.326 19 residues pruned to eliminate duplicates L: 35 22.542 1.634 0.830 0.882 0.824 0.559 CB 1.136 22 residues pruned to eliminate duplicates M: 14 11.667 1.707 0.614 0.800 0.846 0.692 CB 1.068 14 residues pruned to eliminate duplicates N: 7 4.522 1.602 -0.004 0.901 1.000 1.000 CB 0.826 O: 12 17.590 1.719 0.875 0.889 1.000 0.909 CB 1.184 12 residues pruned to eliminate duplicates P: 11 15.107 1.658 1.039 0.852 0.900 0.800 CB 1.162 Q: 15 17.979 1.707 0.830 0.887 0.929 0.786 CB 1.194 15 residues pruned to eliminate duplicates R: 17 20.147 1.756 0.729 0.757 1.000 0.500 CB 1.320 17 residues pruned to eliminate duplicates S: 8 20.557 1.910 0.954 0.888 1.000 1.000 CA 1.501 8 residues pruned to eliminate duplicates T: 17 9.238 1.738 0.675 0.324 0.875 0.562 CB 1.101 16 residues pruned to eliminate duplicates U: 22 11.344 1.626 0.504 0.672 0.905 0.762 CB 0.955 V: 8 2.470 1.407 0.386 0.328 0.714 0.286 CB 0.810 W: 10 4.140 1.531 0.212 0.561 0.778 0.667 CB 0.902 X: 13 14.854 1.525 0.904 0.817 1.000 0.500 CB 1.121 10 residues pruned to eliminate duplicates Y: 10 9.143 1.422 0.970 0.840 0.778 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 30 19.523 1.647 0.524 0.900 0.966 0.655 CB 1.068 35 residues pruned to eliminate duplicates Z: 22 22.986 1.690 0.815 0.902 1.000 0.762 CA 1.166 22 residues pruned to eliminate duplicates Z: 10 11.492 1.664 0.406 0.855 1.000 0.889 N 1.208 Z: 16 12.491 1.404 0.628 0.890 0.933 0.667 CB 1.087 13 residues pruned to eliminate duplicates Z: 11 5.817 1.530 0.460 0.420 0.900 0.500 N 0.995 Z: 14 8.867 1.548 0.385 0.806 0.923 0.692 CB 0.951 Z: 14 11.640 1.642 0.489 0.930 1.000 1.000 CA 0.924 14 residues pruned to eliminate duplicates Z: 15 8.010 1.566 0.442 0.404 0.929 0.571 CB 1.130 10 residues pruned to eliminate duplicates Z: 16 10.560 1.717 0.587 0.436 0.933 0.600 CB 1.146 13 residues pruned to eliminate duplicates Z: 10 10.162 1.689 0.677 0.895 1.000 0.333 CB 0.857 11 residues pruned to eliminate duplicates Z: 7 9.121 1.685 0.597 0.583 1.000 0.500 CA 1.278 Z: 12 10.545 1.649 0.760 0.555 1.000 0.636 CB 1.038 14 residues pruned to eliminate duplicates 6 0.523 1.339 0.473 0.379 0.600 0.400 CB 0.225 ? Z: 13 7.839 1.463 0.545 0.802 1.000 0.667 CB 0.769 Z: 21 10.479 1.514 0.406 0.461 1.000 0.600 CB 1.146 Z: 7 3.906 1.405 0.524 0.402 0.667 0.500 CB 1.238 Z: 12 7.837 1.521 0.612 0.871 1.000 0.727 CB 0.703 12 residues pruned to eliminate duplicates Z: 11 15.150 1.730 0.632 0.926 1.000 0.800 CB 1.190 Z: 9 6.891 1.598 0.959 0.837 1.000 0.625 CB 0.582 Z: 9 7.065 1.430 0.969 0.573 0.750 0.625 CB 1.103 Z: 14 13.880 1.705 0.965 0.514 0.923 0.692 CB 1.227 13 residues pruned to eliminate duplicates Z: 8 6.516 1.633 0.692 0.315 0.857 0.429 C 1.277 Z: 12 14.685 1.550 0.754 0.903 1.000 1.000 CA 1.160 14 residues pruned to eliminate duplicates Z: 9 11.971 1.704 0.677 0.879 1.000 1.000 CB 1.074 9 residues pruned to eliminate duplicates Z: 15 19.695 1.797 0.718 0.852 1.000 0.786 CB 1.261 15 residues pruned to eliminate duplicates Z: 6 6.893 1.495 0.834 0.580 0.800 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 8 4.613 1.477 0.908 0.818 1.000 0.857 CB 0.469 Z: 11 10.526 1.864 0.639 0.291 1.000 0.600 CB 1.377 11 residues pruned to eliminate duplicates Z: 11 6.900 1.519 0.763 0.463 0.800 0.500 CB 1.057 5 residues pruned to eliminate duplicates Z: 11 7.089 1.491 0.809 0.409 0.900 0.500 CB 1.016 10 residues pruned to eliminate duplicates Z: 13 11.555 1.683 0.825 0.546 0.917 0.750 CA 1.133 7 1.797 1.769 0.433 0.199 0.333 0.333 CB 1.242 ? Z: 12 11.874 1.542 0.566 0.877 1.000 0.636 CA 1.076 12 residues pruned to eliminate duplicates Z: 10 10.194 1.678 0.389 0.871 1.000 0.778 CB 1.063 10 residues pruned to eliminate duplicates 6 1.834 1.285 0.353 0.100 0.800 0.000 O 0.983 ? Z: 16 21.072 1.661 1.080 0.930 1.000 1.000 CA 1.102 14 residues pruned to eliminate duplicates Z: 16 14.753 1.827 0.801 0.783 0.933 0.533 CB 0.967 16 residues pruned to eliminate duplicates Z: 8 5.942 1.485 0.644 0.767 0.714 0.571 CB 1.017 Z: 9 6.970 1.345 0.468 0.602 1.000 0.500 O 1.132 9 residues pruned to eliminate duplicates Z: 25 13.627 1.579 0.618 0.751 0.917 0.417 CB 0.949 17 residues pruned to eliminate duplicates Z: 10 7.790 1.414 0.665 0.758 0.889 0.667 CB 0.986 Z: 14 10.801 1.730 0.322 0.862 0.923 0.692 CB 1.042 15 residues pruned to eliminate duplicates Z: 17 17.264 1.779 0.716 0.824 0.875 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 24 10.032 1.545 0.502 0.386 0.870 0.391 CB 1.170 20 residues pruned to eliminate duplicates Z: 8 5.304 1.626 -0.026 0.897 1.000 0.857 CB 0.906 8 residues pruned to eliminate duplicates Z: 7 2.510 1.352 0.642 0.452 0.833 0.500 CB 0.582 Z: 15 5.054 1.405 0.148 0.385 0.857 0.571 N 1.104 Z: 8 2.502 1.445 0.159 0.392 0.857 0.714 CB 0.739 Z: 6 5.279 1.303 0.294 0.860 1.000 0.800 N 1.030 Z: 11 13.170 1.535 0.739 0.890 1.000 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 13 14.393 1.521 0.758 0.893 1.000 0.833 CB 1.116 13 residues pruned to eliminate duplicates 7 1.615 1.378 0.093 0.208 0.667 0.333 CB 0.927 ? Z: 8 4.799 1.488 0.828 0.455 0.857 0.714 CA 0.814 Z: 17 11.177 1.696 0.504 0.778 0.875 0.438 CB 0.980 17 residues pruned to eliminate duplicates Z: 12 8.268 1.558 0.368 0.858 0.818 0.727 CB 1.052 12 residues pruned to eliminate duplicates Z: 7 7.512 1.724 0.779 0.497 1.000 0.833 CA 1.003 8 residues pruned to eliminate duplicates Z: 6 3.078 1.252 0.858 0.359 0.800 0.600 CB 0.862 Z: 17 16.887 1.673 0.597 0.913 0.938 0.875 CB 1.193 17 residues pruned to eliminate duplicates Z: 16 15.261 1.765 0.643 0.768 0.867 0.600 CB 1.236 16 residues pruned to eliminate duplicates Z: 11 11.051 1.564 0.416 0.894 1.000 0.900 CB 1.132 11 residues pruned to eliminate duplicates Z: 10 7.318 1.604 0.448 0.916 1.000 0.889 CB 0.742 7 residues pruned to eliminate duplicates Z: 7 5.620 1.600 0.453 0.339 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates 10 1.967 1.246 0.330 0.278 0.889 0.333 CB 0.572 ? Z: 6 3.449 1.498 0.645 0.396 0.800 0.600 CB 0.873 Z: 10 11.817 1.680 0.586 0.863 1.000 0.889 CA 1.085 10 residues pruned to eliminate duplicates Z: 15 5.609 1.437 0.339 0.521 0.857 0.643 CB 0.891 9 residues pruned to eliminate duplicates Z: 11 9.482 1.535 0.914 0.862 1.000 0.900 CB 0.749 10 residues pruned to eliminate duplicates Z: 13 9.007 1.522 0.497 0.838 0.917 0.500 CB 0.931 13 residues pruned to eliminate duplicates Z: 10 2.060 1.368 0.636 0.254 0.556 0.222 CB 0.732 Z: 11 2.164 1.584 -0.051 0.149 0.600 0.400 CB 1.168 Z: 8 2.360 1.362 0.320 0.348 0.857 0.286 N 0.682 Z: 11 5.600 1.630 0.419 0.429 0.900 0.700 CB 0.916 Z: 13 5.887 1.467 0.607 0.440 1.000 0.500 CB 0.767 Z: 10 4.822 1.470 0.437 0.820 0.889 0.333 CB 0.648 10 residues pruned to eliminate duplicates Z: 14 14.488 1.623 0.916 0.917 0.923 0.846 CA 0.988 14 residues pruned to eliminate duplicates Z: 9 3.767 1.259 0.461 0.679 0.750 0.375 CB 0.818 9 residues pruned to eliminate duplicates Z: 9 4.397 1.670 0.331 0.338 0.875 0.500 CB 0.954 8 residues pruned to eliminate duplicates Z: 11 3.278 1.340 0.547 0.247 0.700 0.400 CB 0.956 Z: 16 6.496 1.739 0.364 0.312 0.933 0.600 CB 0.932 16 residues pruned to eliminate duplicates Z: 11 6.146 1.392 0.718 0.900 0.900 0.900 CB 0.645 11 residues pruned to eliminate duplicates Z: 6 8.544 1.656 0.824 0.779 1.000 0.800 CA 0.989 6 residues pruned to eliminate duplicates Z: 16 14.415 1.644 0.918 0.896 0.867 0.667 CB 0.975 16 residues pruned to eliminate duplicates Z: 6 2.168 1.180 0.886 0.523 0.600 0.600 N 0.710 8 1.847 1.433 0.171 0.467 0.714 0.429 CB 0.603 ? Z: 14 12.143 1.819 0.608 0.784 1.000 0.615 CB 0.897 14 residues pruned to eliminate duplicates Z: 7 3.361 1.346 0.563 0.275 1.000 0.667 CB 0.842 Z: 12 6.849 1.517 0.508 0.819 0.818 0.727 CB 0.837 Z: 9 2.932 1.240 0.842 0.288 0.625 0.500 CA 0.921 Z: 7 3.654 1.566 0.632 0.318 0.667 0.333 CA 1.071 Z: 7 9.711 1.712 0.469 0.735 1.000 0.833 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 2.684 1.439 0.215 0.401 0.714 0.429 CB 0.902 Z: 10 8.455 1.341 0.513 0.836 1.000 0.667 CB 1.040 10 residues pruned to eliminate duplicates Z: 13 14.188 1.524 1.071 0.665 1.000 0.833 CA 1.115 13 residues pruned to eliminate duplicates Z: 6 3.065 1.644 -0.097 0.370 1.000 0.600 CB 1.061 Z: 14 15.490 1.561 0.738 0.875 1.000 0.846 CA 1.152 14 residues pruned to eliminate duplicates Z: 11 10.219 1.645 0.460 0.928 1.000 0.400 CB 0.942 10 residues pruned to eliminate duplicates Z: 9 12.514 1.796 0.769 0.686 1.000 0.875 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 5.526 1.510 -0.043 0.692 1.000 0.875 CB 1.135 Z: 10 14.604 1.620 0.850 0.882 1.000 0.778 CA 1.175 10 residues pruned to eliminate duplicates Z: 6 7.626 1.785 0.605 0.453 1.000 1.000 CB 1.249 6 residues pruned to eliminate duplicates Z: 14 14.194 1.665 0.633 0.839 1.000 0.692 CA 1.082 14 residues pruned to eliminate duplicates Z: 13 15.179 1.517 0.827 0.924 1.000 0.667 CB 1.111 13 residues pruned to eliminate duplicates Z: 21 19.851 1.702 0.694 0.856 0.850 0.600 CB 1.335 21 residues pruned to eliminate duplicates Z: 6 9.860 1.860 0.751 0.489 1.000 0.800 CA 1.369 7 residues pruned to eliminate duplicates Z: 9 3.398 1.513 0.232 0.291 1.000 0.500 CB 0.815 8 residues pruned to eliminate duplicates Z: 16 6.704 1.560 0.352 0.359 0.933 0.467 CB 1.023 16 residues pruned to eliminate duplicates Z: 14 9.495 1.705 0.472 0.838 0.846 0.538 CB 0.926 17 residues pruned to eliminate duplicates Z: 9 6.407 1.576 0.817 0.921 1.000 1.000 CB 0.557 9 residues pruned to eliminate duplicates Z: 11 6.991 1.580 0.152 0.759 0.900 0.800 CB 1.072 11 residues pruned to eliminate duplicates Z: 10 10.852 1.468 0.788 0.825 1.000 0.556 CA 1.040 17 residues pruned to eliminate duplicates Z: 11 7.873 1.617 0.569 0.477 1.000 0.600 CB 1.004 10 residues pruned to eliminate duplicates Z: 10 5.400 1.375 0.361 0.525 0.889 0.667 CA 1.057 6 residues pruned to eliminate duplicates Z: 7 6.980 1.488 0.973 0.853 0.833 0.500 CB 0.861 Z: 10 7.135 1.603 0.858 0.485 0.667 0.556 CB 1.217 10 residues pruned to eliminate duplicates 7 1.440 1.310 0.310 0.191 0.500 0.333 N 0.991 ? Z: 8 6.465 1.712 0.353 0.578 1.000 0.857 CA 0.979 8 residues pruned to eliminate duplicates Z: 8 5.479 1.411 0.649 0.582 0.857 0.429 N 0.959 Z: 7 2.580 1.388 0.240 0.390 0.667 0.667 CB 1.032 Z: 10 5.482 1.453 0.536 0.434 1.000 0.444 CB 0.877 10 residues pruned to eliminate duplicates Z: 16 10.236 1.567 0.724 0.586 0.867 0.733 CA 1.040 16 residues pruned to eliminate duplicates Z: 12 7.257 1.610 0.339 0.359 0.909 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 4.415 1.551 0.550 0.359 0.800 0.600 CB 0.845 Z: 7 7.679 1.548 0.731 0.869 1.000 0.833 CB 0.855 7 residues pruned to eliminate duplicates Z: 6 3.044 1.583 0.401 0.560 0.800 0.600 CA 0.724 Z: 7 2.038 1.445 0.080 0.465 1.000 0.333 CB 0.552 7 residues pruned to eliminate duplicates Z: 7 5.582 1.692 0.396 0.402 0.833 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 4.250 1.289 0.356 0.591 1.000 0.800 N 0.996 Z: 13 14.204 1.649 0.985 0.508 1.000 0.917 CB 1.243 13 residues pruned to eliminate duplicates Z: 9 3.721 1.182 0.731 0.772 1.000 0.750 CB 0.506 9 residues pruned to eliminate duplicates Z: 7 7.138 1.503 0.489 0.759 1.000 0.833 CA 1.034 Z: 14 11.859 1.643 0.501 0.869 1.000 0.923 CB 0.974 14 residues pruned to eliminate duplicates Z: 8 10.844 1.646 0.762 0.851 0.857 0.429 CA 1.220 8 residues pruned to eliminate duplicates 7 1.861 1.426 -0.010 0.377 0.667 0.333 CB 0.921 ? Z: 19 14.004 1.759 0.628 0.657 0.889 0.611 CB 1.121 19 residues pruned to eliminate duplicates Z: 6 4.446 1.383 0.204 0.796 1.000 0.800 CB 0.921 Z: 7 6.969 1.655 0.237 0.556 1.000 0.333 CA 1.316 8 residues pruned to eliminate duplicates Z: 12 6.684 1.446 0.392 0.760 0.818 0.636 CB 0.971 12 residues pruned to eliminate duplicates Z: 12 12.844 1.733 0.775 0.500 1.000 0.636 CB 1.260 13 residues pruned to eliminate duplicates Z: 10 16.018 1.735 0.916 0.913 1.000 0.889 CB 1.137 10 residues pruned to eliminate duplicates Z: 14 11.111 1.461 0.527 0.889 1.000 0.923 CB 0.994 14 residues pruned to eliminate duplicates Z: 6 4.856 1.444 0.167 0.840 1.000 0.800 CA 0.962 6 residues pruned to eliminate duplicates 7 1.682 1.408 0.095 0.350 0.667 0.333 CB 0.786 ? Z: 7 7.700 1.561 0.594 0.640 1.000 1.000 CB 1.109 Z: 6 6.046 1.460 0.302 0.854 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 3.862 1.452 0.333 0.297 1.000 0.600 CB 1.119 Z: 9 3.055 1.395 0.372 0.453 0.750 0.500 CB 0.790 Z: 37 20.874 1.560 0.674 0.679 0.972 0.722 CB 1.162 35 residues pruned to eliminate duplicates Z: 6 4.695 1.663 0.400 0.459 0.800 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 3.984 1.103 0.397 0.812 1.000 0.800 O 0.881 Z: 16 17.848 1.674 0.770 0.921 1.000 0.800 CA 1.094 16 residues pruned to eliminate duplicates Z: 13 8.528 1.637 0.459 0.593 0.833 0.750 CA 1.132 13 residues pruned to eliminate duplicates Z: 7 9.629 1.722 0.463 0.854 1.000 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 9 13.088 1.660 0.688 0.898 1.000 1.000 CA 1.182 9 residues pruned to eliminate duplicates Z: 7 2.257 1.409 0.155 0.248 0.667 0.667 CA 1.135 Z: 6 3.659 1.389 0.025 0.826 1.000 0.800 CB 0.866 Z: 10 6.933 1.479 0.308 0.883 1.000 1.000 CB 0.864 10 residues pruned to eliminate duplicates Z: 10 8.934 1.671 0.597 0.893 0.778 0.444 CB 1.030 10 residues pruned to eliminate duplicates Z: 8 6.148 1.523 0.569 0.841 0.857 0.571 CB 0.846 Z: 11 11.464 1.575 0.635 0.870 1.000 1.000 CB 1.028 10 residues pruned to eliminate duplicates Z: 13 9.430 1.414 0.602 0.887 1.000 0.750 CA 0.866 10 residues pruned to eliminate duplicates Z: 6 4.724 1.245 0.732 0.874 1.000 0.600 CB 0.713 Z: 8 3.455 1.532 0.283 0.208 0.857 0.571 N 1.094 Z: 6 5.087 1.426 0.339 0.872 1.000 0.800 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 3.314 1.330 0.342 0.540 0.667 0.667 CA 1.094 7 residues pruned to eliminate duplicates Z: 8 4.663 1.402 0.777 0.539 0.714 0.571 CB 0.953 Z: 10 13.355 1.671 1.053 0.574 1.000 0.889 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 3.082 1.276 0.507 0.711 0.800 0.600 CB 0.740 Z: 11 9.628 1.495 0.872 0.905 0.900 0.900 CB 0.861 11 residues pruned to eliminate duplicates Z: 17 9.930 1.763 0.562 0.383 0.938 0.562 CB 1.089 17 residues pruned to eliminate duplicates Z: 12 13.070 1.521 0.574 0.903 1.000 0.818 CB 1.173 12 residues pruned to eliminate duplicates Z: 9 2.179 1.486 0.251 0.241 0.625 0.500 CB 0.895 Z: 9 3.554 1.474 0.361 0.286 0.750 0.500 O 1.063 Z: 6 2.507 1.322 0.624 0.290 0.800 0.600 CB 0.826 Z: 9 3.517 1.349 0.599 0.402 0.625 0.375 CB 1.023 Z: 7 3.853 1.327 0.621 0.841 0.833 0.833 CB 0.655 7 residues pruned to eliminate duplicates Z: 10 7.093 1.597 0.372 0.481 0.889 0.667 CA 1.238 10 residues pruned to eliminate duplicates Z: 6 6.468 1.415 0.660 0.880 1.000 1.000 CA 0.893 Z: 7 5.904 1.464 0.488 0.677 0.833 0.667 CB 1.129 Z: 9 2.746 1.422 0.177 0.237 0.750 0.375 CB 1.050 Z: 8 5.241 1.465 0.424 0.367 0.857 0.286 CB 1.278 12 residues pruned to eliminate duplicates Z: 6 4.760 1.275 0.507 0.522 1.000 0.400 CB 1.084 6 1.007 1.180 0.310 0.290 0.800 0.400 C 0.461 ? 7 1.925 1.100 0.246 0.353 1.000 0.833 N 0.672 ? Z: 10 6.145 1.498 0.259 0.677 0.889 0.556 CB 1.038 10 residues pruned to eliminate duplicates Z: 6 3.036 1.164 0.731 0.483 0.800 0.800 N 0.857 Z: 10 2.781 1.319 0.371 0.280 0.889 0.333 CB 0.739 Z: 13 2.939 1.238 0.613 0.164 0.833 0.583 CB 0.767 13 residues pruned to eliminate duplicates Z: 11 13.612 1.571 0.966 0.897 1.000 0.600 CA 0.997 11 residues pruned to eliminate duplicates 6 1.280 1.179 0.025 0.217 0.800 0.400 N 0.826 ? Z: 12 6.959 1.487 0.438 0.488 0.909 0.727 N 1.093 19 residues pruned to eliminate duplicates Z: 11 14.224 1.661 0.779 0.823 0.900 0.800 CB 1.278 11 residues pruned to eliminate duplicates Z: 8 2.938 1.228 0.543 0.346 0.714 0.429 CA 0.970 Z: 7 3.220 1.541 0.145 0.289 0.833 0.667 CB 1.132 Z: 10 8.009 1.617 0.589 0.882 1.000 0.889 CB 0.752 10 residues pruned to eliminate duplicates Z: 22 22.142 1.688 0.874 0.696 1.000 0.714 CB 1.278 34 residues pruned to eliminate duplicates Z: 6 2.374 1.187 0.236 0.575 0.800 0.600 C 0.842 Z: 7 3.130 1.486 0.254 0.362 0.667 0.667 CA 1.193 Z: 6 4.851 1.485 0.524 0.400 1.000 0.600 CA 1.066 5 residues pruned to eliminate duplicates Z: 7 3.550 1.620 0.288 0.431 0.833 0.333 N 0.895 Z: 8 5.361 1.453 0.778 0.451 0.714 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 8 3.793 1.375 0.597 0.573 0.714 0.571 CA 0.851 8 residues pruned to eliminate duplicates Z: 11 6.781 1.280 0.762 0.614 0.900 0.600 CA 0.948 10 residues pruned to eliminate duplicates Z: 31 11.904 1.513 0.633 0.506 0.833 0.567 CB 1.049 31 residues pruned to eliminate duplicates 6 1.058 1.207 0.242 0.424 0.600 0.400 N 0.569 ? Z: 10 6.095 1.472 0.453 0.683 0.889 0.444 CB 0.904 8 residues pruned to eliminate duplicates Z: 8 8.495 1.615 0.503 0.850 0.857 0.714 CB 1.144 8 residues pruned to eliminate duplicates Z: 16 9.701 1.481 0.648 0.822 0.933 0.667 CA 0.832 16 residues pruned to eliminate duplicates Z: 16 11.959 1.597 0.700 0.879 0.933 0.600 CB 0.884 14 residues pruned to eliminate duplicates Z: 8 4.149 1.324 0.934 0.318 0.714 0.429 CB 1.048 Z: 8 2.306 1.301 0.370 0.388 0.571 0.429 N 0.963 Z: 9 6.884 1.500 0.636 0.723 0.875 0.375 CB 0.927 9 residues pruned to eliminate duplicates 6 1.627 1.382 0.134 0.301 0.800 0.800 CB 0.725 ? Z: 8 6.500 1.464 0.901 0.743 0.857 0.429 CB 0.829 8 residues pruned to eliminate duplicates Z: 6 3.891 1.385 -0.022 0.787 1.000 0.800 CB 0.998 6 residues pruned to eliminate duplicates Z: 13 14.015 1.685 0.678 0.881 1.000 0.833 CB 1.036 13 residues pruned to eliminate duplicates 6 1.191 1.170 0.335 0.300 0.600 0.600 CB 0.710 ? Z: 17 13.970 1.616 0.906 0.587 0.875 0.500 CB 1.192 21 residues pruned to eliminate duplicates 432 residues left after pruning, divided into chains as follows: A: 14 B: 12 C: 19 D: 59 E: 10 F: 7 G: 6 H: 15 I: 7 J: 7 K: 6 L: 47 M: 10 N: 24 O: 12 P: 7 Q: 6 R: 18 S: 14 T: 12 U: 6 V: 18 W: 8 X: 24 Y: 34 Z: 30 CC for partial structure against native data = 28.13 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.410, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2718 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 22.351 2.013 0.417 0.874 0.947 0.789 CA 1.380 B: 16 32.965 2.132 0.655 0.921 1.000 0.933 CB 1.698 20 residues pruned to eliminate duplicates C: 27 37.471 1.994 0.844 0.926 1.000 0.846 CA 1.402 10 residues pruned to eliminate duplicates D: 26 34.370 2.076 0.703 0.898 0.920 0.800 CB 1.511 27 residues pruned to eliminate duplicates E: 19 16.353 1.988 0.468 0.788 0.722 0.611 CB 1.420 19 residues pruned to eliminate duplicates F: 20 18.713 2.045 0.434 0.669 0.947 0.895 CB 1.323 9 residues pruned to eliminate duplicates G: 18 20.020 2.116 0.437 0.755 0.941 0.824 CB 1.352 19 residues pruned to eliminate duplicates H: 18 22.878 2.102 0.740 0.713 0.882 0.647 CA 1.417 I: 49 45.850 2.046 0.687 0.937 1.000 0.771 CB 1.335 32 residues pruned to eliminate duplicates J: 15 16.266 1.752 0.703 0.818 0.857 0.429 CB 1.290 K: 49 42.039 1.996 0.649 0.919 0.958 0.833 CB 1.355 49 residues pruned to eliminate duplicates L: 25 15.346 1.852 0.573 0.442 0.917 0.583 CB 1.246 M: 16 14.073 1.776 0.359 0.873 1.000 0.800 CA 1.096 N: 12 18.252 1.920 0.412 0.920 0.909 0.727 CB 1.573 O: 17 22.578 2.008 0.730 0.829 1.000 0.562 CB 1.223 17 residues pruned to eliminate duplicates P: 16 28.837 2.094 0.494 0.913 1.000 0.933 CB 1.685 16 residues pruned to eliminate duplicates Q: 13 21.356 1.899 0.693 0.906 1.000 0.750 CA 1.364 R: 11 19.988 1.969 0.663 0.914 1.000 0.800 CB 1.365 11 residues pruned to eliminate duplicates S: 10 15.585 1.984 0.137 0.930 1.000 0.889 CB 1.611 10 residues pruned to eliminate duplicates T: 32 37.960 2.034 0.799 0.925 0.935 0.774 CB 1.397 32 residues pruned to eliminate duplicates U: 16 20.122 1.894 0.755 0.907 0.933 0.867 CB 1.190 5 residues pruned to eliminate duplicates V: 16 24.120 2.012 0.854 0.887 0.933 0.867 CA 1.290 16 residues pruned to eliminate duplicates W: 14 16.735 1.689 0.819 0.804 0.923 0.692 CB 1.255 14 residues pruned to eliminate duplicates X: 18 21.727 1.998 0.534 0.822 1.000 0.765 CB 1.300 18 residues pruned to eliminate duplicates Y: 8 12.707 1.991 0.240 0.890 1.000 0.857 CA 1.400 8 residues pruned to eliminate duplicates Z: 19 15.162 1.960 0.630 0.407 0.889 0.667 CB 1.386 Z: 20 23.103 1.979 0.931 0.885 1.000 0.474 CB 1.001 20 residues pruned to eliminate duplicates Z: 10 6.194 1.675 0.319 0.425 0.778 0.667 O 1.299 Z: 17 19.126 1.828 0.623 0.906 1.000 0.812 CB 1.145 Z: 12 20.347 1.982 0.643 0.899 1.000 0.818 CA 1.347 13 residues pruned to eliminate duplicates Z: 16 25.097 2.114 0.750 0.755 0.933 0.533 CB 1.494 16 residues pruned to eliminate duplicates Z: 9 10.100 1.864 0.729 0.519 0.875 0.750 CB 1.242 Z: 15 14.858 1.743 0.704 0.887 0.857 0.714 CA 1.124 15 residues pruned to eliminate duplicates Z: 19 14.068 1.974 0.680 0.377 0.889 0.667 CB 1.282 19 residues pruned to eliminate duplicates Z: 11 13.638 1.947 0.089 0.911 1.000 0.900 CB 1.441 11 residues pruned to eliminate duplicates Z: 34 35.105 2.030 0.544 0.912 0.970 0.848 CA 1.424 34 residues pruned to eliminate duplicates Z: 21 11.308 1.665 0.740 0.290 0.800 0.400 N 1.381 Z: 21 13.388 1.835 0.679 0.354 0.900 0.650 CB 1.263 21 residues pruned to eliminate duplicates Z: 34 15.466 1.711 0.469 0.485 0.909 0.515 CB 1.196 Z: 16 8.142 1.776 0.427 0.351 0.733 0.400 CB 1.328 Z: 11 19.320 1.979 0.623 0.912 1.000 0.800 CA 1.347 11 residues pruned to eliminate duplicates Z: 12 14.472 1.840 0.717 0.806 0.909 0.636 CA 1.163 Z: 10 17.421 1.923 0.738 0.905 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates Z: 34 33.802 2.047 0.730 0.889 0.939 0.576 CB 1.274 34 residues pruned to eliminate duplicates Z: 15 24.884 1.878 0.787 0.918 1.000 0.786 CB 1.397 14 residues pruned to eliminate duplicates Z: 31 19.386 1.969 0.269 0.635 0.933 0.700 CB 1.337 31 residues pruned to eliminate duplicates Z: 9 8.038 1.792 0.480 0.390 1.000 0.500 CB 1.204 Z: 11 18.745 1.995 0.543 0.887 1.000 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 11 9.427 1.856 -0.038 0.899 1.000 0.900 CA 1.193 11 residues pruned to eliminate duplicates Z: 12 14.646 1.869 0.691 0.593 1.000 0.455 CB 1.279 10 residues pruned to eliminate duplicates Z: 18 20.324 2.022 0.494 0.799 0.941 0.765 CB 1.334 18 residues pruned to eliminate duplicates Z: 6 6.522 1.879 0.556 0.547 0.600 0.400 N 1.588 6 residues pruned to eliminate duplicates Z: 17 29.427 1.955 1.092 0.912 1.000 0.875 CA 1.274 16 residues pruned to eliminate duplicates Z: 16 19.658 1.918 0.652 0.773 0.933 0.533 CA 1.348 16 residues pruned to eliminate duplicates Z: 7 6.193 1.811 0.040 0.793 1.000 0.833 CB 1.038 Z: 7 11.669 1.909 0.763 0.674 0.833 0.833 CA 1.446 Z: 15 7.512 1.947 0.476 0.358 0.643 0.429 CA 1.267 Z: 36 36.918 2.008 0.620 0.909 0.971 0.857 CA 1.402 36 residues pruned to eliminate duplicates Z: 13 9.065 1.802 0.174 0.915 0.917 0.833 CA 0.954 12 residues pruned to eliminate duplicates Z: 16 20.736 2.078 0.419 0.866 0.867 0.800 CA 1.534 16 residues pruned to eliminate duplicates Z: 15 6.265 1.674 0.358 0.230 0.714 0.429 CB 1.413 Z: 13 8.671 1.933 0.403 0.361 0.750 0.417 CB 1.430 13 residues pruned to eliminate duplicates Z: 12 20.151 1.969 0.406 0.875 1.000 0.818 CB 1.597 12 residues pruned to eliminate duplicates Z: 50 41.006 1.992 0.735 0.875 0.959 0.837 CB 1.285 50 residues pruned to eliminate duplicates Z: 11 22.081 2.038 0.955 0.915 1.000 0.900 CB 1.238 11 residues pruned to eliminate duplicates Z: 11 8.081 1.623 0.467 0.871 0.900 0.900 CB 0.870 Z: 11 8.681 1.596 0.434 0.615 0.800 0.600 CB 1.345 Z: 12 13.270 1.816 0.825 0.870 0.818 0.455 CA 1.077 12 residues pruned to eliminate duplicates Z: 11 12.244 1.675 0.348 0.876 1.000 0.900 CA 1.246 Z: 13 15.213 2.080 0.397 0.509 0.917 0.583 CA 1.635 13 residues pruned to eliminate duplicates Z: 32 37.086 2.038 0.680 0.930 0.935 0.935 CA 1.455 32 residues pruned to eliminate duplicates Z: 15 26.649 1.993 1.138 0.873 1.000 0.857 CA 1.218 15 residues pruned to eliminate duplicates Z: 11 9.136 1.758 0.436 0.399 0.900 0.500 O 1.416 10 residues pruned to eliminate duplicates Z: 10 10.484 1.666 0.423 0.856 0.889 0.889 CA 1.224 10 residues pruned to eliminate duplicates Z: 11 12.168 1.935 0.458 0.631 0.900 0.700 CA 1.340 Z: 10 6.636 1.447 0.514 0.743 0.889 0.667 CB 0.914 Z: 8 2.524 1.628 0.087 0.497 0.857 0.429 CB 0.631 Z: 22 21.234 1.880 0.671 0.661 0.952 0.571 CA 1.335 24 residues pruned to eliminate duplicates Z: 12 13.961 2.116 0.349 0.695 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 13 8.122 1.869 0.065 0.512 0.917 0.583 CB 1.270 10 residues pruned to eliminate duplicates Z: 15 25.622 1.993 0.835 0.940 0.929 0.857 CB 1.400 16 residues pruned to eliminate duplicates Z: 31 32.545 1.979 0.560 0.917 1.000 0.867 CB 1.358 31 residues pruned to eliminate duplicates Z: 12 9.640 1.785 0.555 0.474 0.909 0.545 CA 1.184 9 residues pruned to eliminate duplicates Z: 9 10.620 1.913 0.482 0.602 0.875 0.750 CB 1.374 Z: 9 10.989 1.932 0.451 0.494 1.000 0.750 CB 1.394 9 residues pruned to eliminate duplicates Z: 15 15.611 1.842 0.653 0.865 0.929 0.857 CA 1.081 14 residues pruned to eliminate duplicates Z: 32 40.604 2.077 0.647 0.941 1.000 0.903 CB 1.479 32 residues pruned to eliminate duplicates Z: 11 12.671 1.954 0.504 0.504 1.000 0.700 CA 1.359 12 residues pruned to eliminate duplicates Z: 9 19.015 1.916 0.464 0.921 1.000 0.875 N 1.686 9 residues pruned to eliminate duplicates Z: 11 10.734 1.773 0.421 0.884 0.900 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 23 15.445 1.962 0.427 0.603 0.818 0.773 CB 1.303 23 residues pruned to eliminate duplicates Z: 12 12.002 1.712 0.498 0.899 1.000 0.636 CB 1.008 11 residues pruned to eliminate duplicates Z: 15 23.593 1.953 0.885 0.919 1.000 0.786 CB 1.207 17 residues pruned to eliminate duplicates Z: 16 10.615 1.739 0.320 0.776 0.933 0.733 CB 1.002 10 residues pruned to eliminate duplicates Z: 11 8.003 1.575 0.413 0.821 0.900 0.600 CB 0.956 11 residues pruned to eliminate duplicates Z: 19 23.785 1.853 0.980 0.846 0.944 0.556 CB 1.202 19 residues pruned to eliminate duplicates Z: 27 33.339 1.995 0.833 0.914 1.000 0.615 CB 1.265 27 residues pruned to eliminate duplicates Z: 13 10.685 1.905 0.242 0.431 1.000 0.500 CB 1.399 18 residues pruned to eliminate duplicates Z: 19 24.119 2.023 0.608 0.845 0.889 0.722 CA 1.462 19 residues pruned to eliminate duplicates Z: 48 24.563 1.880 0.452 0.599 0.894 0.660 CB 1.336 46 residues pruned to eliminate duplicates Z: 11 13.370 1.742 0.616 0.912 1.000 0.900 CB 1.064 11 residues pruned to eliminate duplicates Z: 15 13.348 1.957 0.499 0.477 0.857 0.643 CA 1.452 15 residues pruned to eliminate duplicates Z: 7 5.367 1.563 0.249 0.709 0.833 0.833 CB 1.114 Z: 16 24.769 2.053 0.575 0.907 0.933 0.933 CA 1.506 16 residues pruned to eliminate duplicates Z: 15 24.845 1.984 1.343 0.912 0.857 0.786 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 12.326 1.921 0.554 0.515 0.900 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 10 12.635 1.833 0.631 0.855 1.000 0.778 CA 1.039 10 residues pruned to eliminate duplicates Z: 15 26.470 2.038 1.081 0.916 0.929 0.786 CB 1.269 15 residues pruned to eliminate duplicates Z: 6 5.176 1.524 0.552 0.606 0.800 0.800 CB 1.106 Z: 9 9.719 1.660 0.783 0.585 0.875 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 29 25.790 1.985 0.626 0.880 0.929 0.536 CB 1.178 29 residues pruned to eliminate duplicates Z: 34 32.139 2.036 0.484 0.916 0.970 0.697 CB 1.349 34 residues pruned to eliminate duplicates Z: 17 24.146 2.110 0.783 0.813 1.000 0.750 CB 1.223 17 residues pruned to eliminate duplicates Z: 13 11.397 1.884 0.343 0.539 0.917 0.750 CB 1.366 9 residues pruned to eliminate duplicates Z: 14 17.363 1.781 0.695 0.833 0.846 0.308 CB 1.415 14 residues pruned to eliminate duplicates Z: 22 24.982 1.908 0.852 0.916 0.952 0.714 CB 1.144 22 residues pruned to eliminate duplicates Z: 8 8.630 1.911 0.638 0.307 0.857 0.571 N 1.506 8 residues pruned to eliminate duplicates Z: 11 20.155 2.021 0.496 0.935 1.000 0.800 CB 1.470 11 residues pruned to eliminate duplicates Z: 9 8.301 1.773 0.346 0.558 0.875 0.750 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 15.668 1.676 1.013 0.856 1.000 0.500 N 1.399 6 residues pruned to eliminate duplicates Z: 17 19.243 2.083 0.433 0.764 1.000 0.625 CB 1.275 17 residues pruned to eliminate duplicates Z: 12 9.980 1.737 0.507 0.619 0.909 0.727 CB 1.130 Z: 10 7.620 1.760 0.227 0.628 0.778 0.556 O 1.340 Z: 34 34.091 1.973 0.614 0.904 0.970 0.818 CB 1.370 34 residues pruned to eliminate duplicates 6 1.752 1.555 0.399 0.487 0.600 0.400 CB 0.608 ? Z: 15 14.749 1.845 0.524 0.804 0.929 0.714 CA 1.158 15 residues pruned to eliminate duplicates Z: 9 8.920 1.602 0.805 0.916 1.000 1.000 CA 0.770 Z: 9 8.473 1.859 0.346 0.361 1.000 0.750 CA 1.391 15 residues pruned to eliminate duplicates Z: 10 3.842 1.603 0.435 0.268 0.667 0.333 CB 1.087 Z: 6 7.719 1.686 0.647 0.448 1.000 0.600 CB 1.311 Z: 24 14.381 1.863 0.250 0.611 0.913 0.565 CA 1.270 24 residues pruned to eliminate duplicates Z: 26 16.727 1.663 0.472 0.836 0.880 0.520 CB 1.163 23 residues pruned to eliminate duplicates Z: 12 13.771 1.737 0.519 0.908 1.000 0.727 CB 1.117 12 residues pruned to eliminate duplicates Z: 8 7.944 1.841 0.478 0.898 1.000 0.857 CB 0.789 10 residues pruned to eliminate duplicates Z: 8 11.395 1.612 0.970 0.763 1.000 0.571 CB 1.074 9 residues pruned to eliminate duplicates Z: 12 18.404 1.846 0.806 0.897 0.909 0.818 CA 1.310 12 residues pruned to eliminate duplicates Z: 19 25.362 1.858 1.000 0.914 0.944 0.778 CA 1.205 19 residues pruned to eliminate duplicates Z: 14 20.616 1.758 0.909 0.881 1.000 0.692 CB 1.233 14 residues pruned to eliminate duplicates Z: 33 36.105 2.044 0.628 0.934 1.000 0.781 CB 1.338 33 residues pruned to eliminate duplicates Z: 15 17.547 2.050 0.696 0.481 0.929 0.643 CB 1.480 15 residues pruned to eliminate duplicates Z: 15 23.854 2.055 0.891 0.914 0.929 0.786 CA 1.250 15 residues pruned to eliminate duplicates Z: 14 16.318 1.926 0.402 0.922 0.923 0.846 CA 1.277 14 residues pruned to eliminate duplicates Z: 14 26.716 1.991 1.144 0.896 1.000 1.000 CB 1.244 14 residues pruned to eliminate duplicates Z: 10 10.529 1.758 0.324 0.647 1.000 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 11 13.301 1.664 0.612 0.869 0.900 0.900 CA 1.273 11 residues pruned to eliminate duplicates Z: 7 4.836 1.399 0.539 0.854 1.000 0.667 CB 0.677 7 residues pruned to eliminate duplicates Z: 26 13.679 1.783 0.502 0.353 0.880 0.520 CB 1.361 27 residues pruned to eliminate duplicates Z: 10 13.702 1.691 1.181 0.514 0.889 0.667 CB 1.375 10 residues pruned to eliminate duplicates Z: 12 12.923 1.772 0.545 0.838 0.909 0.727 CB 1.170 12 residues pruned to eliminate duplicates Z: 8 6.636 1.642 0.061 0.854 1.000 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 19 19.781 2.124 0.546 0.662 0.833 0.722 CB 1.466 19 residues pruned to eliminate duplicates Z: 9 11.247 1.987 0.320 0.579 1.000 0.500 CA 1.404 9 residues pruned to eliminate duplicates Z: 18 11.901 1.699 0.276 0.799 0.941 0.706 CA 1.089 18 residues pruned to eliminate duplicates Z: 12 15.828 1.682 0.845 0.869 1.000 0.273 CB 1.124 12 residues pruned to eliminate duplicates Z: 12 9.128 1.877 0.200 0.464 1.000 0.636 CB 1.267 12 residues pruned to eliminate duplicates 6 1.152 1.297 0.172 0.410 0.600 0.400 N 0.620 ? Z: 16 10.175 1.796 0.504 0.713 0.733 0.400 CB 1.094 16 residues pruned to eliminate duplicates Z: 16 17.114 1.872 0.298 0.890 1.000 0.800 CB 1.308 16 residues pruned to eliminate duplicates Z: 8 4.781 1.612 0.576 0.424 0.714 0.571 CB 1.078 Z: 11 10.879 1.825 0.089 0.848 1.000 0.600 CB 1.284 11 residues pruned to eliminate duplicates Z: 30 39.610 2.093 0.695 0.938 1.000 0.793 CB 1.443 30 residues pruned to eliminate duplicates Z: 11 12.880 1.845 0.165 0.877 1.000 1.000 CA 1.375 11 residues pruned to eliminate duplicates Z: 15 31.903 2.175 0.730 0.918 1.000 0.643 CB 1.599 15 residues pruned to eliminate duplicates Z: 6 2.185 1.484 0.022 0.606 1.000 0.800 CB 0.582 6 residues pruned to eliminate duplicates Z: 34 27.717 1.868 0.907 0.617 0.939 0.455 CB 1.291 29 residues pruned to eliminate duplicates Z: 31 28.124 1.973 0.628 0.617 0.967 0.567 CB 1.481 40 residues pruned to eliminate duplicates Z: 12 21.801 1.867 0.593 0.893 1.000 0.636 CB 1.586 13 residues pruned to eliminate duplicates Z: 8 7.239 1.494 1.021 0.577 0.714 0.429 CB 1.178 7 residues pruned to eliminate duplicates Z: 6 6.773 1.624 0.802 0.472 1.000 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 15 22.716 1.961 0.843 0.918 1.000 0.929 CB 1.184 15 residues pruned to eliminate duplicates Z: 16 18.449 1.919 0.579 0.923 1.000 0.867 CB 1.105 16 residues pruned to eliminate duplicates Z: 12 9.585 1.634 0.401 0.810 0.909 0.636 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 13.904 1.647 1.046 0.554 0.900 0.700 CA 1.375 10 residues pruned to eliminate duplicates Z: 11 6.466 1.605 0.337 0.884 0.900 0.900 CB 0.764 11 residues pruned to eliminate duplicates Z: 6 6.498 1.626 1.264 0.496 0.800 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 11 13.144 2.045 0.469 0.640 1.000 0.900 CA 1.214 11 residues pruned to eliminate duplicates Z: 8 8.495 1.583 0.617 0.879 1.000 0.857 CA 0.910 8 residues pruned to eliminate duplicates Z: 10 14.531 1.987 0.607 0.679 1.000 0.778 CB 1.286 9 residues pruned to eliminate duplicates Z: 36 19.133 1.801 0.697 0.553 0.829 0.486 CB 1.214 85 residues pruned to eliminate duplicates Z: 12 15.473 1.890 0.530 0.823 1.000 0.727 CA 1.219 12 residues pruned to eliminate duplicates Z: 9 7.923 1.660 1.016 0.308 0.875 0.625 CB 1.183 Z: 9 9.263 1.780 0.880 0.617 0.750 0.750 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 6.103 1.662 0.268 0.720 1.000 0.800 N 1.062 Z: 10 12.526 1.687 0.451 0.919 1.000 1.000 CB 1.202 10 residues pruned to eliminate duplicates Z: 12 6.483 1.557 0.177 0.637 0.909 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 32 42.111 2.018 0.936 0.917 1.000 0.613 CB 1.366 32 residues pruned to eliminate duplicates Z: 16 20.722 1.889 0.659 0.913 0.933 0.800 CB 1.294 Z: 18 14.847 1.708 0.379 0.894 0.941 0.824 CA 1.165 18 residues pruned to eliminate duplicates Z: 39 39.373 2.051 0.573 0.909 1.000 0.737 CA 1.404 39 residues pruned to eliminate duplicates Z: 6 7.016 1.665 0.492 0.538 1.000 0.600 N 1.217 Z: 12 14.396 1.902 0.875 0.598 0.818 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 38 22.131 1.876 0.619 0.574 0.865 0.568 CB 1.290 17 residues pruned to eliminate duplicates Z: 16 10.014 1.696 0.286 0.787 0.867 0.533 CB 1.063 16 residues pruned to eliminate duplicates Z: 7 8.322 1.639 0.503 0.698 1.000 0.500 CB 1.152 Z: 9 7.171 1.589 0.528 0.872 1.000 0.875 CA 0.761 9 residues pruned to eliminate duplicates Z: 8 3.461 1.349 0.553 0.221 0.714 0.571 N 1.212 8 residues pruned to eliminate duplicates Z: 15 30.286 2.030 1.314 0.906 1.000 0.857 CA 1.225 16 residues pruned to eliminate duplicates Z: 11 8.227 1.618 0.678 0.462 0.900 0.500 CB 1.107 13 residues pruned to eliminate duplicates Z: 19 13.657 1.710 0.613 0.554 0.889 0.667 CB 1.245 19 residues pruned to eliminate duplicates Z: 7 4.669 1.372 0.296 0.704 0.833 0.833 N 1.068 Z: 15 14.112 1.777 0.539 0.830 1.000 0.500 CB 1.037 15 residues pruned to eliminate duplicates Z: 9 12.099 1.911 0.611 0.752 0.875 0.500 CA 1.268 9 residues pruned to eliminate duplicates Z: 13 9.076 1.942 0.495 0.499 0.750 0.750 CB 1.204 13 residues pruned to eliminate duplicates Z: 22 16.058 1.766 0.619 0.763 0.857 0.714 CB 1.132 21 residues pruned to eliminate duplicates Z: 11 9.094 1.695 0.760 0.873 0.800 0.700 CB 0.877 11 residues pruned to eliminate duplicates Z: 17 23.258 2.107 0.493 0.671 0.938 0.688 CB 1.684 17 residues pruned to eliminate duplicates Z: 16 23.201 1.936 0.647 0.900 1.000 0.600 CA 1.341 16 residues pruned to eliminate duplicates Z: 25 14.562 1.740 0.518 0.417 0.917 0.625 CA 1.339 24 residues pruned to eliminate duplicates Z: 18 26.137 1.994 0.763 0.919 0.941 0.824 CB 1.350 18 residues pruned to eliminate duplicates Z: 25 21.515 1.871 0.813 0.576 0.833 0.583 CA 1.444 37 residues pruned to eliminate duplicates Z: 11 11.008 1.757 0.705 0.859 0.900 0.600 CB 0.950 11 residues pruned to eliminate duplicates Z: 15 32.177 2.011 1.449 0.912 1.000 0.714 CB 1.237 15 residues pruned to eliminate duplicates Z: 7 9.268 1.625 0.701 0.827 0.833 0.667 N 1.237 7 residues pruned to eliminate duplicates Z: 18 10.202 1.786 0.404 0.418 0.824 0.471 CA 1.306 16 residues pruned to eliminate duplicates Z: 10 3.913 1.331 0.247 0.326 0.889 0.556 O 1.070 Z: 15 22.147 1.933 0.936 0.933 1.000 0.786 CB 1.103 15 residues pruned to eliminate duplicates Z: 15 30.275 2.114 0.923 0.916 0.929 0.429 CB 1.514 15 residues pruned to eliminate duplicates Z: 9 10.304 1.541 0.685 0.763 1.000 1.000 CB 1.111 9 residues pruned to eliminate duplicates Z: 15 16.216 1.742 0.557 0.805 0.929 0.714 CB 1.319 15 residues pruned to eliminate duplicates Z: 19 8.090 1.555 0.478 0.316 0.833 0.556 N 1.220 17 residues pruned to eliminate duplicates Z: 14 29.664 2.108 0.861 0.894 1.000 0.385 CB 1.504 14 residues pruned to eliminate duplicates Z: 13 16.359 1.688 0.608 0.888 0.917 0.583 N 1.367 13 residues pruned to eliminate duplicates Z: 16 6.924 1.563 0.352 0.416 1.000 0.733 CA 0.924 8 residues pruned to eliminate duplicates Z: 11 7.646 1.633 0.531 0.855 0.800 0.500 CB 0.893 11 residues pruned to eliminate duplicates Z: 9 9.306 1.841 0.520 0.861 0.875 0.625 CB 0.987 9 residues pruned to eliminate duplicates Z: 8 3.655 1.477 0.220 0.419 0.714 0.429 O 1.167 7 residues pruned to eliminate duplicates Z: 15 13.692 1.787 0.550 0.744 0.857 0.571 CB 1.240 15 residues pruned to eliminate duplicates Z: 10 6.564 1.755 0.704 0.510 0.889 0.556 CB 0.815 Z: 12 9.899 1.606 0.269 0.827 1.000 0.818 CB 1.104 12 residues pruned to eliminate duplicates Z: 6 4.939 1.670 0.251 0.580 1.000 0.800 CB 0.979 5 residues pruned to eliminate duplicates Z: 33 11.562 1.691 0.573 0.398 0.781 0.375 CB 1.095 33 residues pruned to eliminate duplicates Z: 6 7.684 1.961 0.002 0.857 1.000 1.000 CA 1.288 6 residues pruned to eliminate duplicates Z: 15 17.174 1.832 0.690 0.800 0.929 0.571 CA 1.228 15 residues pruned to eliminate duplicates Z: 38 17.340 1.870 0.473 0.494 0.865 0.541 CB 1.205 57 residues pruned to eliminate duplicates Z: 16 10.816 1.800 0.398 0.709 0.933 0.600 CB 0.984 16 residues pruned to eliminate duplicates Z: 15 14.234 1.806 0.444 0.789 0.929 0.643 CB 1.218 15 residues pruned to eliminate duplicates Z: 8 2.706 1.270 0.529 0.268 0.714 0.429 C 0.960 8 residues pruned to eliminate duplicates Z: 15 18.342 1.934 0.528 0.927 1.000 0.786 CB 1.163 15 residues pruned to eliminate duplicates Z: 9 9.094 1.686 0.468 0.551 1.000 0.750 CA 1.236 8 residues pruned to eliminate duplicates Z: 7 5.981 1.477 0.744 0.563 0.833 0.500 N 1.071 Z: 8 3.235 1.396 0.170 0.747 0.857 0.714 CB 0.700 Z: 9 9.739 1.519 0.662 0.817 1.000 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 18 12.982 1.966 0.474 0.426 0.882 0.588 CB 1.329 Z: 24 11.443 1.710 0.867 0.470 0.783 0.522 CB 0.985 24 residues pruned to eliminate duplicates Z: 10 11.578 1.885 0.290 0.874 0.889 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 13 15.393 1.874 0.647 0.855 0.917 0.917 CA 1.159 13 residues pruned to eliminate duplicates 7 1.776 1.230 0.625 0.202 0.667 0.500 CA 0.775 ? Z: 9 6.744 1.934 0.371 0.882 1.000 0.875 CA 0.651 9 residues pruned to eliminate duplicates Z: 30 26.519 1.986 0.750 0.732 0.897 0.759 CB 1.282 30 residues pruned to eliminate duplicates Z: 9 11.000 1.648 0.590 0.742 0.875 0.750 N 1.366 Z: 48 25.166 1.897 0.470 0.581 0.894 0.638 CB 1.362 37 residues pruned to eliminate duplicates Z: 12 7.584 1.716 0.437 0.471 0.727 0.636 N 1.313 Z: 50 39.618 1.997 0.970 0.882 0.898 0.592 CB 1.159 50 residues pruned to eliminate duplicates Z: 6 6.484 1.603 0.385 0.671 1.000 1.000 N 1.116 6 residues pruned to eliminate duplicates Z: 6 4.697 1.403 0.597 0.411 1.000 0.600 N 1.028 Z: 13 9.341 1.760 0.398 0.442 0.917 0.500 CB 1.270 Z: 7 3.601 1.710 0.021 0.301 0.833 0.333 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 7.999 1.731 0.222 0.541 0.875 0.625 CB 1.468 9 residues pruned to eliminate duplicates Z: 7 3.434 1.470 0.461 0.493 0.833 0.833 CB 0.789 Z: 17 19.150 1.862 0.525 0.844 0.938 0.750 CA 1.338 17 residues pruned to eliminate duplicates Z: 14 9.987 1.799 0.481 0.451 0.923 0.538 CB 1.184 12 residues pruned to eliminate duplicates Z: 14 13.364 1.771 0.671 0.793 1.000 0.615 CB 0.969 14 residues pruned to eliminate duplicates Z: 8 3.080 1.175 0.496 0.554 0.857 0.571 N 0.733 Z: 16 30.599 2.050 0.826 0.862 1.000 0.467 CB 1.550 16 residues pruned to eliminate duplicates Z: 12 11.351 1.889 0.632 0.454 0.909 0.636 CA 1.280 11 residues pruned to eliminate duplicates Z: 8 11.368 1.890 0.745 0.661 1.000 0.857 CB 1.123 9 residues pruned to eliminate duplicates Z: 7 3.801 1.398 0.374 0.594 0.833 0.500 N 0.887 Z: 17 11.572 1.702 0.393 0.859 0.812 0.438 CA 1.106 17 residues pruned to eliminate duplicates Z: 17 17.598 1.937 0.556 0.519 0.938 0.750 N 1.528 17 residues pruned to eliminate duplicates Z: 48 26.392 1.889 0.438 0.595 0.894 0.617 CB 1.448 48 residues pruned to eliminate duplicates Z: 12 4.180 1.556 0.502 0.513 0.818 0.545 CB 0.651 Z: 7 2.747 1.610 0.044 0.406 0.833 0.833 CB 0.884 7 residues pruned to eliminate duplicates Z: 23 10.674 1.784 0.423 0.390 0.818 0.591 CB 1.231 18 residues pruned to eliminate duplicates Z: 8 6.356 1.791 0.482 0.333 0.714 0.571 O 1.521 8 residues pruned to eliminate duplicates Z: 28 19.099 1.919 0.806 0.621 0.963 0.296 CB 0.982 28 residues pruned to eliminate duplicates Z: 60 35.140 1.914 0.445 0.677 0.949 0.695 CA 1.481 60 residues pruned to eliminate duplicates Z: 6 2.447 1.427 0.039 0.412 0.800 0.400 CB 1.012 Z: 14 8.349 1.824 0.269 0.426 0.846 0.692 CB 1.277 28 residues pruned to eliminate duplicates Z: 8 3.854 1.519 0.677 0.318 0.571 0.429 CA 1.225 Z: 11 4.623 1.357 0.516 0.412 1.000 0.700 CB 0.779 Z: 16 23.646 1.917 0.687 0.902 1.000 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 6 7.664 1.742 1.283 0.875 1.000 0.600 CB 0.627 Z: 13 12.929 1.824 0.767 0.894 1.000 0.750 CB 0.831 13 residues pruned to eliminate duplicates Z: 12 12.231 1.727 1.079 0.758 0.727 0.636 CB 1.123 12 residues pruned to eliminate duplicates Z: 12 13.315 1.693 0.476 0.899 0.909 0.818 CA 1.264 12 residues pruned to eliminate duplicates Z: 8 2.353 1.305 0.367 0.323 0.857 0.857 CB 0.707 Z: 11 17.811 1.814 0.625 0.898 1.000 0.900 CB 1.367 11 residues pruned to eliminate duplicates Z: 8 2.067 1.143 0.789 0.231 0.571 0.286 N 0.914 Z: 8 6.092 1.455 0.372 0.840 1.000 0.857 N 0.861 Z: 9 3.718 1.310 0.473 0.456 0.875 0.500 N 0.814 Z: 27 16.705 1.723 0.584 0.532 1.000 0.615 CA 1.163 27 residues pruned to eliminate duplicates Z: 8 8.050 1.895 0.003 0.890 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates 6 1.013 1.574 -0.174 0.100 0.600 0.200 CB 0.968 ? Z: 12 5.574 1.699 0.617 0.281 0.727 0.455 N 1.077 12 residues pruned to eliminate duplicates Z: 15 8.926 1.793 0.571 0.459 0.929 0.571 CB 0.951 15 residues pruned to eliminate duplicates Z: 36 21.946 1.784 0.627 0.599 0.914 0.600 CB 1.272 72 residues pruned to eliminate duplicates Z: 8 4.472 1.414 0.190 0.555 0.857 0.714 O 1.111 Z: 14 22.233 1.863 0.742 0.854 1.000 0.846 CA 1.404 15 residues pruned to eliminate duplicates Z: 16 16.194 1.969 0.751 0.591 0.933 0.800 CA 1.191 17 residues pruned to eliminate duplicates Z: 6 2.410 1.688 -0.089 0.472 0.600 0.400 O 1.202 Z: 10 10.160 1.738 0.881 0.501 0.889 0.556 CB 1.165 8 residues pruned to eliminate duplicates Z: 8 3.570 1.566 0.014 0.825 0.714 0.429 CB 0.898 Z: 9 5.506 1.625 0.210 0.510 0.875 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 5.117 1.545 0.688 0.673 0.750 0.500 CB 0.789 Z: 6 2.357 1.264 0.392 0.729 0.800 0.600 CB 0.609 Z: 11 12.362 1.787 0.514 0.862 1.000 0.700 CB 1.061 Z: 9 8.684 1.450 0.514 0.867 1.000 0.500 N 1.023 8 residues pruned to eliminate duplicates Z: 9 5.352 1.620 0.386 0.390 1.000 0.500 CB 0.947 Z: 17 8.863 1.703 0.373 0.339 0.938 0.625 CA 1.205 12 residues pruned to eliminate duplicates Z: 9 3.524 1.693 0.048 0.471 0.750 0.500 CB 0.964 9 residues pruned to eliminate duplicates Z: 15 15.824 1.783 0.491 0.865 1.000 0.714 CB 1.165 15 residues pruned to eliminate duplicates Z: 7 3.446 1.453 0.511 0.235 0.833 0.333 CA 1.046 Z: 15 16.690 1.805 0.859 0.854 0.929 0.857 CA 1.057 15 residues pruned to eliminate duplicates 8 0.763 1.375 0.318 0.203 0.429 0.429 CB 0.528 ? Z: 28 14.355 1.651 0.595 0.512 0.852 0.519 CA 1.218 29 residues pruned to eliminate duplicates Z: 6 3.769 1.665 0.497 0.353 0.800 0.400 CA 0.990 Z: 11 10.950 1.710 0.382 0.836 0.800 0.800 CB 1.371 11 residues pruned to eliminate duplicates Z: 8 2.879 1.413 0.074 0.380 0.714 0.429 CB 1.140 Z: 11 11.510 1.735 0.341 0.901 1.000 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 6 2.233 1.723 0.100 0.608 0.600 0.600 CB 0.792 6 residues pruned to eliminate duplicates Z: 45 28.862 1.900 0.474 0.631 0.977 0.659 CA 1.406 48 residues pruned to eliminate duplicates Z: 6 5.263 1.218 0.517 0.808 1.000 1.000 CA 0.974 6 residues pruned to eliminate duplicates Z: 13 26.711 1.861 1.073 0.921 1.000 0.583 CB 1.408 12 residues pruned to eliminate duplicates Z: 19 8.785 1.783 0.228 0.460 0.889 0.611 CB 1.108 19 residues pruned to eliminate duplicates Z: 7 3.645 1.511 0.320 0.818 0.833 0.833 CB 0.679 7 residues pruned to eliminate duplicates Z: 7 2.414 1.554 0.479 0.385 0.833 0.500 CB 0.582 7 residues pruned to eliminate duplicates Z: 13 11.717 1.709 0.564 0.760 0.917 0.583 CB 1.096 10 residues pruned to eliminate duplicates Z: 6 2.657 1.435 0.674 0.754 1.000 0.400 CB 0.395 6 residues pruned to eliminate duplicates Z: 18 14.036 1.724 0.457 0.749 0.941 0.765 CB 1.153 18 residues pruned to eliminate duplicates Z: 9 8.089 1.608 0.727 0.894 1.000 0.875 CA 0.739 9 residues pruned to eliminate duplicates Z: 23 30.138 2.112 0.740 0.684 1.000 0.727 CB 1.476 31 residues pruned to eliminate duplicates Z: 11 10.451 1.851 0.420 0.413 0.900 0.800 N 1.530 11 residues pruned to eliminate duplicates Z: 8 5.337 1.476 0.680 0.591 1.000 0.857 CA 0.745 Z: 12 8.482 1.637 0.146 0.829 1.000 0.818 CB 1.026 12 residues pruned to eliminate duplicates Z: 15 16.474 1.723 0.905 0.893 0.857 0.357 CA 1.124 15 residues pruned to eliminate duplicates Z: 12 18.406 1.960 0.294 0.812 1.000 0.909 CA 1.668 12 residues pruned to eliminate duplicates Z: 8 2.261 1.334 -0.118 0.326 1.000 0.286 CB 0.879 Z: 14 26.670 1.895 1.003 0.901 0.923 0.385 CB 1.507 14 residues pruned to eliminate duplicates Z: 6 5.182 1.661 0.149 0.699 1.000 0.600 CB 1.013 5 residues pruned to eliminate duplicates Z: 7 5.796 1.646 0.587 0.312 1.000 0.500 CA 1.115 Z: 7 2.942 1.466 0.150 0.593 0.833 0.667 CA 0.782 Z: 6 2.072 1.006 0.604 0.472 0.800 0.400 N 0.738 Z: 8 2.350 1.266 0.507 0.271 0.571 0.429 O 1.056 Z: 7 8.041 1.679 0.634 0.861 0.833 0.833 CA 1.054 7 residues pruned to eliminate duplicates Z: 9 7.549 1.432 0.689 0.689 0.875 0.875 N 1.060 7 residues pruned to eliminate duplicates Z: 6 6.404 1.551 0.775 0.488 1.000 0.600 CA 1.053 6 residues pruned to eliminate duplicates Z: 6 4.111 1.484 0.726 0.478 0.800 0.600 N 0.918 Z: 12 16.367 1.890 0.447 0.920 0.909 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 6 2.729 1.475 0.139 0.417 0.800 0.600 CB 0.991 Z: 30 18.782 1.783 0.642 0.543 0.966 0.690 CA 1.183 30 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 16.319 1.696 0.754 0.819 0.929 0.500 CB 1.197 15 residues pruned to eliminate duplicates Z: 13 10.750 1.671 0.535 0.476 1.000 0.500 N 1.240 16 residues pruned to eliminate duplicates Z: 15 20.182 1.767 0.763 0.855 1.000 0.571 CB 1.278 15 residues pruned to eliminate duplicates Z: 25 20.401 1.706 0.772 0.637 0.958 0.583 CB 1.264 25 residues pruned to eliminate duplicates Z: 9 13.959 1.858 0.602 0.806 0.875 0.750 CB 1.452 9 residues pruned to eliminate duplicates Z: 21 16.765 1.674 0.688 0.706 0.900 0.400 CB 1.222 21 residues pruned to eliminate duplicates Z: 19 19.961 1.713 0.748 0.717 0.944 0.611 CA 1.367 19 residues pruned to eliminate duplicates Z: 19 18.413 1.723 0.607 0.667 1.000 0.722 CB 1.343 19 residues pruned to eliminate duplicates Z: 35 22.673 1.706 0.603 0.660 0.941 0.559 CB 1.302 34 residues pruned to eliminate duplicates Z: 14 19.690 1.705 0.849 0.833 1.000 0.462 CB 1.300 14 residues pruned to eliminate duplicates Z: 24 19.869 1.682 0.714 0.700 0.957 0.652 CA 1.252 24 residues pruned to eliminate duplicates Z: 23 18.655 1.691 0.688 0.667 0.955 0.773 CB 1.251 23 residues pruned to eliminate duplicates Z: 12 17.412 1.963 0.775 0.542 1.000 0.818 CA 1.446 12 residues pruned to eliminate duplicates Z: 7 4.128 1.589 0.241 0.449 1.000 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 11 12.074 1.911 0.651 0.441 0.900 0.700 CA 1.429 11 residues pruned to eliminate duplicates Z: 12 13.204 1.890 0.667 0.458 1.000 0.545 CA 1.319 12 residues pruned to eliminate duplicates Z: 12 12.597 1.937 0.714 0.518 0.909 0.545 CA 1.236 12 residues pruned to eliminate duplicates Z: 13 7.021 1.824 0.662 0.356 0.667 0.500 CA 1.171 13 residues pruned to eliminate duplicates Z: 11 10.810 1.919 0.833 0.341 0.800 0.500 CA 1.445 11 residues pruned to eliminate duplicates Z: 12 11.422 1.819 0.558 0.500 0.909 0.545 CA 1.337 12 residues pruned to eliminate duplicates Z: 13 9.065 1.756 0.539 0.399 0.917 0.667 CA 1.176 13 residues pruned to eliminate duplicates Z: 8 2.625 1.272 0.673 0.183 0.714 0.429 CB 0.956 8 residues pruned to eliminate duplicates Z: 20 12.522 1.863 0.514 0.375 0.895 0.579 CB 1.300 20 residues pruned to eliminate duplicates Z: 6 7.384 1.652 1.079 0.315 1.000 0.600 CA 1.180 6 residues pruned to eliminate duplicates Z: 20 12.683 1.931 0.572 0.387 0.842 0.684 CB 1.283 20 residues pruned to eliminate duplicates Z: 14 12.402 1.953 0.659 0.328 0.923 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 20 14.952 1.929 0.739 0.402 0.895 0.526 CB 1.267 23 residues pruned to eliminate duplicates Z: 8 5.192 1.359 0.422 0.537 0.857 0.714 O 1.143 8 residues pruned to eliminate duplicates Z: 19 14.453 1.974 0.642 0.412 0.889 0.500 CB 1.296 19 residues pruned to eliminate duplicates Z: 19 13.598 1.986 0.490 0.426 0.889 0.722 CB 1.315 19 residues pruned to eliminate duplicates Z: 13 13.947 2.122 0.441 0.422 1.000 0.583 CB 1.429 14 residues pruned to eliminate duplicates Z: 6 6.331 1.861 0.372 0.476 1.000 0.600 CB 1.137 Z: 6 5.304 1.478 0.536 0.435 1.000 0.600 CA 1.117 Z: 36 33.484 2.043 0.530 0.843 0.943 0.771 CA 1.429 36 residues pruned to eliminate duplicates Z: 19 20.431 2.091 0.429 0.664 0.944 0.778 CB 1.467 38 residues pruned to eliminate duplicates Z: 34 33.201 2.040 0.345 0.925 1.000 0.909 CA 1.478 34 residues pruned to eliminate duplicates Z: 18 22.476 2.105 0.507 0.686 0.941 0.824 CB 1.540 18 residues pruned to eliminate duplicates Z: 19 21.892 2.127 0.443 0.677 0.944 0.833 CB 1.512 25 residues pruned to eliminate duplicates Z: 12 13.187 1.834 0.470 0.888 1.000 0.818 CB 1.063 12 residues pruned to eliminate duplicates Z: 21 20.895 2.064 0.538 0.649 0.900 0.750 CA 1.424 21 residues pruned to eliminate duplicates Z: 38 40.128 2.100 0.791 0.760 1.000 0.784 CB 1.393 38 residues pruned to eliminate duplicates Z: 17 25.537 2.064 0.727 0.831 1.000 0.750 CA 1.346 17 residues pruned to eliminate duplicates Z: 41 30.552 1.974 0.793 0.605 0.900 0.425 CB 1.372 41 residues pruned to eliminate duplicates Z: 38 26.200 1.941 0.681 0.670 0.865 0.541 CB 1.305 57 residues pruned to eliminate duplicates Z: 29 25.296 1.857 0.870 0.664 0.893 0.536 CA 1.324 29 residues pruned to eliminate duplicates Z: 28 26.604 1.957 0.737 0.771 1.000 0.778 CB 1.185 28 residues pruned to eliminate duplicates Z: 25 22.463 1.809 0.982 0.627 0.875 0.500 CB 1.297 25 residues pruned to eliminate duplicates Z: 20 14.977 1.979 0.584 0.592 0.947 0.474 CB 1.059 20 residues pruned to eliminate duplicates Z: 31 22.024 1.862 0.697 0.609 0.900 0.367 CA 1.275 31 residues pruned to eliminate duplicates Z: 34 29.459 2.003 0.831 0.635 0.909 0.515 CB 1.355 34 residues pruned to eliminate duplicates Z: 36 39.165 2.133 0.885 0.817 0.886 0.686 CB 1.412 36 residues pruned to eliminate duplicates Z: 25 33.264 2.078 0.926 0.822 0.958 0.625 CB 1.339 25 residues pruned to eliminate duplicates Z: 12 28.901 2.040 1.130 0.811 1.000 0.636 CA 1.529 12 residues pruned to eliminate duplicates Z: 44 43.154 2.059 0.892 0.833 0.977 0.581 CB 1.298 44 residues pruned to eliminate duplicates Z: 19 17.902 1.912 0.674 0.411 0.889 0.667 CA 1.628 19 residues pruned to eliminate duplicates Z: 19 15.374 1.948 0.638 0.515 0.778 0.556 CB 1.439 19 residues pruned to eliminate duplicates Z: 38 36.132 1.952 0.899 0.672 1.000 0.703 CA 1.368 38 residues pruned to eliminate duplicates Z: 18 21.189 2.085 0.487 0.739 0.882 0.706 CA 1.517 18 residues pruned to eliminate duplicates Z: 18 25.468 2.069 0.568 0.815 0.941 0.882 CA 1.539 18 residues pruned to eliminate duplicates Z: 45 31.304 1.976 0.695 0.718 0.932 0.523 CB 1.242 45 residues pruned to eliminate duplicates Z: 32 36.086 2.015 0.941 0.756 0.935 0.677 CB 1.409 32 residues pruned to eliminate duplicates Z: 15 12.062 1.921 0.534 0.592 0.786 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 35 32.137 1.985 0.827 0.711 0.912 0.676 CB 1.376 35 residues pruned to eliminate duplicates Z: 28 22.002 1.857 0.771 0.651 0.852 0.630 CA 1.313 28 residues pruned to eliminate duplicates Z: 23 22.059 1.922 0.666 0.632 0.909 0.545 CA 1.426 23 residues pruned to eliminate duplicates Z: 27 17.672 1.953 0.478 0.650 0.808 0.654 CA 1.292 27 residues pruned to eliminate duplicates Z: 37 35.180 1.994 0.879 0.818 0.889 0.722 CA 1.335 37 residues pruned to eliminate duplicates Z: 32 40.354 2.087 0.852 0.881 0.968 0.742 CA 1.403 32 residues pruned to eliminate duplicates Z: 42 41.223 1.921 0.932 0.804 0.976 0.756 CA 1.363 43 residues pruned to eliminate duplicates Z: 34 37.477 2.013 0.787 0.893 0.909 0.667 CB 1.432 34 residues pruned to eliminate duplicates Z: 16 26.601 2.027 1.189 0.802 0.933 0.667 CA 1.274 16 residues pruned to eliminate duplicates Z: 15 27.598 2.047 1.180 0.920 0.929 0.500 CA 1.253 15 residues pruned to eliminate duplicates Z: 16 27.000 1.999 1.191 0.907 0.933 0.667 CA 1.212 16 residues pruned to eliminate duplicates Z: 27 21.621 1.885 0.880 0.574 0.885 0.538 CA 1.260 21 residues pruned to eliminate duplicates Z: 15 29.929 2.003 1.449 0.892 1.000 0.500 CB 1.171 15 residues pruned to eliminate duplicates Z: 15 23.408 1.993 1.108 0.775 0.857 0.643 CB 1.362 15 residues pruned to eliminate duplicates Z: 15 24.371 2.040 1.141 0.881 0.857 0.643 CB 1.260 15 residues pruned to eliminate duplicates Z: 21 24.412 1.824 1.228 0.725 0.950 0.400 CB 1.155 21 residues pruned to eliminate duplicates Z: 15 25.535 1.988 1.254 0.881 1.000 0.714 CA 1.103 15 residues pruned to eliminate duplicates Z: 17 23.743 1.910 1.045 0.831 0.938 0.625 CB 1.218 17 residues pruned to eliminate duplicates Z: 17 25.396 1.922 1.147 0.930 0.938 0.562 CB 1.147 17 residues pruned to eliminate duplicates Z: 17 22.578 1.938 0.978 0.789 0.938 0.688 CA 1.218 17 residues pruned to eliminate duplicates Z: 8 4.097 1.686 0.578 0.565 0.571 0.286 N 0.957 8 residues pruned to eliminate duplicates Z: 7 7.758 1.689 0.681 0.632 0.833 0.333 CB 1.183 Z: 11 11.621 1.834 0.363 0.815 0.900 0.700 CB 1.242 18 residues pruned to eliminate duplicates Z: 12 6.135 1.717 0.267 0.638 0.818 0.455 CB 0.913 12 residues pruned to eliminate duplicates Z: 12 6.663 1.701 0.572 0.727 0.727 0.455 CB 0.842 12 residues pruned to eliminate duplicates Z: 10 11.157 1.724 0.680 0.756 1.000 0.667 CA 1.022 10 residues pruned to eliminate duplicates Z: 12 8.542 1.714 0.541 0.746 0.909 0.545 CB 0.861 12 residues pruned to eliminate duplicates Z: 14 8.776 1.605 0.322 0.705 0.923 0.538 CB 1.032 12 residues pruned to eliminate duplicates Z: 7 10.070 1.892 0.269 0.808 1.000 0.667 CA 1.308 7 residues pruned to eliminate duplicates Z: 14 15.398 1.993 0.591 0.533 0.923 0.846 CA 1.412 12 residues pruned to eliminate duplicates Z: 10 13.582 1.877 0.544 0.915 1.000 0.889 CA 1.104 10 residues pruned to eliminate duplicates Z: 14 12.211 1.971 0.835 0.524 0.846 0.692 CA 1.081 14 residues pruned to eliminate duplicates Z: 60 37.340 1.976 0.757 0.679 0.881 0.644 CA 1.347 71 residues pruned to eliminate duplicates Z: 15 14.269 1.830 0.583 0.828 0.929 0.786 CA 1.068 15 residues pruned to eliminate duplicates Z: 34 21.187 1.892 0.708 0.659 0.879 0.455 CB 1.121 34 residues pruned to eliminate duplicates Z: 8 7.393 1.687 0.725 0.688 0.857 0.571 CA 0.943 8 residues pruned to eliminate duplicates Z: 29 18.104 1.809 0.629 0.585 0.929 0.536 CB 1.152 29 residues pruned to eliminate duplicates Z: 35 26.812 1.914 0.813 0.667 0.912 0.588 CB 1.245 35 residues pruned to eliminate duplicates Z: 35 25.759 1.919 0.706 0.645 0.941 0.588 CA 1.252 35 residues pruned to eliminate duplicates Z: 37 24.353 1.870 0.745 0.624 0.917 0.583 CB 1.207 37 residues pruned to eliminate duplicates Z: 36 26.040 1.909 0.823 0.646 0.914 0.514 CB 1.207 36 residues pruned to eliminate duplicates Z: 12 11.125 1.858 0.557 0.509 0.909 0.455 CB 1.265 Z: 6 3.925 1.546 0.642 0.444 0.800 0.600 CA 0.916 6 residues pruned to eliminate duplicates Z: 11 16.222 2.012 0.803 0.622 0.900 0.700 CB 1.401 12 residues pruned to eliminate duplicates Z: 9 8.360 1.487 0.521 0.838 0.875 0.500 N 1.116 9 residues pruned to eliminate duplicates Z: 8 5.985 1.462 0.477 0.825 0.857 0.429 N 0.922 7 residues pruned to eliminate duplicates Z: 9 9.797 1.478 0.678 0.854 1.000 0.375 N 1.032 9 residues pruned to eliminate duplicates Z: 6 8.456 1.577 0.581 0.830 1.000 0.600 N 1.141 6 residues pruned to eliminate duplicates Z: 8 5.708 1.503 0.849 0.694 0.571 0.286 N 1.138 8 residues pruned to eliminate duplicates Z: 10 6.994 1.720 0.697 0.524 0.778 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 9 8.508 1.959 0.477 0.476 0.875 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 6.914 1.780 0.514 0.382 0.900 0.700 CB 1.022 11 residues pruned to eliminate duplicates Z: 10 9.076 1.846 0.804 0.443 0.778 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 45 32.553 1.932 0.488 0.656 1.000 0.773 CA 1.476 45 residues pruned to eliminate duplicates Z: 17 9.968 1.777 0.365 0.419 0.812 0.500 CA 1.375 17 residues pruned to eliminate duplicates Z: 37 23.436 1.841 0.737 0.548 0.972 0.639 CB 1.199 95 residues pruned to eliminate duplicates Z: 24 14.167 1.803 0.481 0.424 0.957 0.565 CB 1.251 Z: 7 3.457 1.470 0.476 0.408 0.833 0.667 CB 0.860 7 residues pruned to eliminate duplicates Z: 61 30.189 1.877 0.574 0.585 0.900 0.517 CB 1.350 85 residues pruned to eliminate duplicates Z: 24 13.967 1.843 0.438 0.409 0.957 0.391 CB 1.264 Z: 6 2.058 1.280 0.661 0.279 0.800 0.600 CA 0.694 6 residues pruned to eliminate duplicates Z: 46 27.928 1.952 0.427 0.629 0.911 0.756 CB 1.453 24 residues pruned to eliminate duplicates Z: 7 3.626 1.415 0.616 0.166 1.000 0.500 CA 0.972 7 residues pruned to eliminate duplicates Z: 43 27.135 1.913 0.443 0.605 0.952 0.690 CB 1.442 43 residues pruned to eliminate duplicates Z: 38 20.093 1.897 0.399 0.561 0.892 0.703 CB 1.315 38 residues pruned to eliminate duplicates Z: 44 29.815 1.880 0.627 0.595 0.953 0.605 CA 1.424 45 residues pruned to eliminate duplicates Z: 14 21.833 1.964 0.768 0.902 1.000 0.846 CB 1.244 14 residues pruned to eliminate duplicates Z: 46 29.915 1.918 0.483 0.635 0.978 0.733 CA 1.412 45 residues pruned to eliminate duplicates Z: 17 19.988 1.882 0.528 0.890 0.938 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 49 31.155 1.924 0.545 0.625 0.938 0.667 CB 1.434 46 residues pruned to eliminate duplicates Z: 17 21.701 1.825 0.596 0.890 1.000 0.875 CA 1.340 17 residues pruned to eliminate duplicates Z: 25 17.709 1.855 0.470 0.601 0.917 0.667 CB 1.314 25 residues pruned to eliminate duplicates Z: 42 28.949 1.933 0.487 0.649 0.951 0.634 CB 1.440 42 residues pruned to eliminate duplicates Z: 47 30.900 1.926 0.468 0.638 0.957 0.717 CA 1.480 47 residues pruned to eliminate duplicates Z: 17 24.057 1.878 0.796 0.886 0.938 0.750 CA 1.372 17 residues pruned to eliminate duplicates Z: 45 33.783 1.945 0.546 0.681 0.977 0.705 CB 1.468 45 residues pruned to eliminate duplicates Z: 43 26.955 1.911 0.595 0.567 0.905 0.643 CB 1.414 43 residues pruned to eliminate duplicates Z: 50 27.820 1.908 0.475 0.621 0.939 0.673 CB 1.342 50 residues pruned to eliminate duplicates Z: 45 29.439 1.930 0.495 0.594 0.955 0.614 CB 1.473 45 residues pruned to eliminate duplicates Z: 45 29.962 1.914 0.426 0.645 0.977 0.682 CB 1.479 45 residues pruned to eliminate duplicates Z: 45 30.011 1.926 0.559 0.624 0.955 0.591 CB 1.405 45 residues pruned to eliminate duplicates Z: 21 11.509 1.797 0.561 0.455 0.700 0.400 CB 1.372 14 residues pruned to eliminate duplicates Z: 11 18.961 2.004 0.253 0.920 1.000 1.000 CB 1.681 18 residues pruned to eliminate duplicates Z: 14 17.466 1.747 0.462 0.835 0.923 0.692 CA 1.539 12 residues pruned to eliminate duplicates Z: 13 21.565 1.825 0.518 0.918 1.000 0.917 CB 1.585 14 residues pruned to eliminate duplicates Z: 11 20.383 1.981 0.457 0.879 1.000 0.700 CB 1.620 11 residues pruned to eliminate duplicates Z: 73 43.403 1.997 0.688 0.657 0.958 0.667 CB 1.368 123 residues pruned to eliminate duplicates Z: 83 38.683 1.956 0.676 0.580 0.902 0.598 CB 1.338 83 residues pruned to eliminate duplicates Z: 12 16.592 1.953 0.591 0.731 0.909 0.545 CB 1.438 Z: 13 20.423 1.833 0.608 0.895 1.000 0.417 CB 1.434 12 residues pruned to eliminate duplicates Z: 13 22.656 1.827 0.639 0.938 1.000 0.667 CB 1.518 13 residues pruned to eliminate duplicates Z: 6 5.122 1.389 0.725 0.409 1.000 1.000 N 1.052 6 residues pruned to eliminate duplicates Z: 6 4.231 1.577 0.536 0.406 0.800 0.400 CA 1.078 6 residues pruned to eliminate duplicates Z: 33 16.276 1.774 0.487 0.488 0.844 0.375 CB 1.309 32 residues pruned to eliminate duplicates Z: 6 4.087 1.401 0.407 0.447 1.000 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 31 16.520 1.832 0.397 0.518 0.833 0.500 CB 1.388 42 residues pruned to eliminate duplicates Z: 18 13.009 1.747 0.254 0.782 1.000 0.588 CA 1.123 18 residues pruned to eliminate duplicates Z: 25 15.521 1.903 0.401 0.581 0.917 0.625 CA 1.199 25 residues pruned to eliminate duplicates Z: 34 14.967 1.770 0.371 0.519 0.879 0.576 CA 1.199 34 residues pruned to eliminate duplicates Z: 24 16.036 1.785 0.359 0.661 0.957 0.652 CA 1.242 24 residues pruned to eliminate duplicates Z: 26 15.163 1.821 0.515 0.527 0.920 0.560 CA 1.164 26 residues pruned to eliminate duplicates Z: 26 16.231 1.804 0.481 0.586 0.880 0.600 CA 1.271 26 residues pruned to eliminate duplicates Z: 18 13.533 1.900 0.411 0.603 1.000 0.824 CA 1.110 18 residues pruned to eliminate duplicates Z: 20 10.558 1.602 0.699 0.594 0.947 0.474 CB 0.859 32 residues pruned to eliminate duplicates Z: 11 14.495 1.785 0.568 0.864 1.000 0.700 CA 1.201 11 residues pruned to eliminate duplicates Z: 30 20.871 1.812 0.634 0.584 0.966 0.552 CA 1.251 30 residues pruned to eliminate duplicates Z: 25 15.997 1.813 0.616 0.591 0.833 0.458 CA 1.225 25 residues pruned to eliminate duplicates Z: 27 16.579 1.804 0.572 0.581 0.885 0.538 CA 1.199 27 residues pruned to eliminate duplicates Z: 24 15.720 1.786 0.530 0.602 0.870 0.522 CA 1.252 24 residues pruned to eliminate duplicates Z: 8 6.227 1.566 0.434 0.478 1.000 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 3.256 1.618 0.450 0.562 0.667 0.667 CB 0.800 7 residues pruned to eliminate duplicates Z: 9 6.604 1.505 0.423 0.453 1.000 0.500 N 1.144 9 residues pruned to eliminate duplicates Z: 34 23.369 1.759 0.594 0.704 0.939 0.758 CB 1.283 34 residues pruned to eliminate duplicates Z: 28 18.610 1.726 0.638 0.685 0.926 0.481 CB 1.155 28 residues pruned to eliminate duplicates Z: 17 11.567 1.640 0.763 0.637 0.938 0.375 CB 0.938 17 residues pruned to eliminate duplicates Z: 11 12.623 1.696 0.694 0.874 1.000 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 8 8.852 1.551 0.673 0.694 1.000 0.571 CB 1.079 6 residues pruned to eliminate duplicates Z: 12 11.868 1.715 0.429 0.887 1.000 0.455 CB 1.053 12 residues pruned to eliminate duplicates Z: 6 4.389 1.492 0.829 0.453 1.000 0.600 O 0.754 Z: 6 6.566 1.397 1.064 0.461 1.000 0.600 CA 1.060 7 residues pruned to eliminate duplicates Z: 9 9.216 1.537 0.901 0.906 1.000 0.750 CA 0.793 8 residues pruned to eliminate duplicates Z: 9 5.803 1.485 0.651 0.918 1.000 0.875 CA 0.590 9 residues pruned to eliminate duplicates Z: 9 6.364 1.485 0.838 0.914 1.000 0.875 CA 0.583 9 residues pruned to eliminate duplicates Z: 8 4.896 1.502 0.564 0.873 1.000 0.857 CA 0.574 8 residues pruned to eliminate duplicates Z: 9 3.740 1.788 0.184 0.289 0.625 0.500 CA 1.267 9 residues pruned to eliminate duplicates Z: 19 10.359 1.794 0.408 0.396 0.833 0.556 CB 1.295 18 residues pruned to eliminate duplicates Z: 7 4.871 1.498 0.801 0.363 0.833 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 14 9.602 1.796 0.404 0.468 0.846 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 14 8.835 1.848 0.240 0.462 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 13 10.085 1.819 0.229 0.469 1.000 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 13 11.730 1.860 0.383 0.483 1.000 0.750 CA 1.339 13 residues pruned to eliminate duplicates Z: 12 5.721 1.586 0.501 0.280 0.909 0.727 CB 1.021 12 residues pruned to eliminate duplicates Z: 13 10.261 1.783 0.564 0.460 0.833 0.583 CA 1.327 19 residues pruned to eliminate duplicates Z: 12 11.568 1.855 0.660 0.443 0.909 0.545 CA 1.322 12 residues pruned to eliminate duplicates Z: 12 11.802 1.850 0.665 0.480 0.909 0.636 CA 1.296 12 residues pruned to eliminate duplicates Z: 16 9.178 1.742 0.636 0.331 0.800 0.533 CB 1.251 14 residues pruned to eliminate duplicates Z: 6 3.866 1.411 0.440 0.300 1.000 0.800 CB 1.064 6 1.507 1.281 0.136 0.435 1.000 0.400 CA 0.495 ? Z: 6 6.015 1.704 0.766 0.512 0.800 0.600 CB 1.105 Z: 6 9.480 1.520 0.906 0.725 1.000 0.200 CB 1.194 6 residues pruned to eliminate duplicates Z: 18 15.498 1.893 0.678 0.645 1.000 0.647 CB 1.034 18 residues pruned to eliminate duplicates Z: 34 28.731 1.954 0.852 0.662 0.909 0.606 CB 1.308 36 residues pruned to eliminate duplicates Z: 11 19.952 1.987 0.681 0.916 1.000 0.900 CB 1.334 11 residues pruned to eliminate duplicates Z: 36 27.380 1.909 0.748 0.643 0.971 0.600 CA 1.249 36 residues pruned to eliminate duplicates Z: 19 13.658 1.903 0.410 0.637 0.944 0.667 CB 1.118 19 residues pruned to eliminate duplicates Z: 44 21.232 1.886 0.496 0.590 0.907 0.581 CB 1.161 54 residues pruned to eliminate duplicates Z: 34 26.752 1.943 0.820 0.661 0.879 0.576 CA 1.291 34 residues pruned to eliminate duplicates Z: 31 19.790 1.768 0.825 0.579 0.967 0.567 CB 1.074 31 residues pruned to eliminate duplicates Z: 35 31.057 1.931 0.847 0.683 0.971 0.735 CA 1.301 34 residues pruned to eliminate duplicates Z: 10 5.368 1.519 0.824 0.478 0.889 0.444 CA 0.742 6 residues pruned to eliminate duplicates Z: 6 4.031 1.622 0.394 0.465 1.000 1.000 CA 0.826 6 residues pruned to eliminate duplicates Z: 9 6.243 1.737 0.749 0.513 0.625 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 21 11.282 1.703 0.561 0.406 0.850 0.400 CA 1.233 20 residues pruned to eliminate duplicates Z: 7 2.209 1.524 0.367 0.624 0.833 0.333 CB 0.462 5 residues pruned to eliminate duplicates Z: 6 3.883 1.582 0.886 0.289 0.600 0.200 N 1.230 Z: 25 22.682 1.807 0.845 0.787 0.917 0.708 CB 1.177 25 residues pruned to eliminate duplicates Z: 12 4.311 1.437 0.855 0.418 0.636 0.364 CA 0.835 12 residues pruned to eliminate duplicates Z: 6 3.328 1.338 0.805 0.623 0.800 0.600 CA 0.686 6 residues pruned to eliminate duplicates Z: 23 11.796 1.808 0.482 0.420 0.864 0.455 CA 1.181 24 residues pruned to eliminate duplicates Z: 7 5.496 1.580 0.564 0.855 0.833 0.833 CB 0.804 7 residues pruned to eliminate duplicates Z: 27 15.624 1.674 0.910 0.572 0.846 0.385 CB 1.057 27 residues pruned to eliminate duplicates Z: 7 8.562 1.819 0.558 0.494 0.833 0.667 O 1.489 Z: 11 12.851 1.667 0.667 0.656 1.000 0.700 CB 1.265 11 residues pruned to eliminate duplicates Z: 13 6.382 1.912 0.274 0.344 0.750 0.583 CB 1.196 20 residues pruned to eliminate duplicates Z: 12 6.441 1.640 0.527 0.359 0.818 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 15 12.601 1.764 0.603 0.558 0.929 0.714 CB 1.213 16 residues pruned to eliminate duplicates Z: 14 13.467 1.811 0.431 0.826 0.923 0.692 CB 1.177 14 residues pruned to eliminate duplicates Z: 17 15.554 1.836 0.457 0.889 1.000 0.812 CB 1.047 17 residues pruned to eliminate duplicates Z: 17 18.893 1.870 0.777 0.905 1.000 0.750 CB 1.012 17 residues pruned to eliminate duplicates Z: 13 25.718 1.993 1.241 0.933 1.000 0.833 CB 1.160 15 residues pruned to eliminate duplicates Z: 16 18.751 1.823 0.932 0.867 1.000 0.600 CB 1.006 16 residues pruned to eliminate duplicates Z: 17 18.429 1.852 0.792 0.880 1.000 0.625 CB 1.006 17 residues pruned to eliminate duplicates Z: 15 19.247 1.899 0.953 0.888 1.000 0.571 CB 0.999 15 residues pruned to eliminate duplicates Z: 17 18.307 1.777 0.821 0.856 1.000 0.750 CB 1.043 13 residues pruned to eliminate duplicates Z: 15 20.668 1.923 0.989 0.868 1.000 0.714 CB 1.055 15 residues pruned to eliminate duplicates Z: 16 16.973 1.834 0.950 0.851 0.933 0.733 CB 0.972 16 residues pruned to eliminate duplicates Z: 15 20.326 1.967 0.895 0.919 1.000 0.571 CB 1.026 15 residues pruned to eliminate duplicates Z: 16 17.649 1.839 0.892 0.874 1.000 0.733 CB 0.953 16 residues pruned to eliminate duplicates Z: 17 16.848 1.876 0.752 0.857 1.000 0.812 CB 0.944 17 residues pruned to eliminate duplicates Z: 25 13.334 1.743 0.324 0.573 1.000 0.667 CA 1.099 25 residues pruned to eliminate duplicates Z: 21 13.062 1.790 0.482 0.536 1.000 0.650 CA 1.062 36 residues pruned to eliminate duplicates Z: 27 18.381 1.861 0.621 0.568 0.923 0.577 CB 1.213 27 residues pruned to eliminate duplicates Z: 24 20.508 1.963 0.448 0.687 1.000 0.652 CA 1.268 24 residues pruned to eliminate duplicates Z: 15 16.496 1.805 0.432 0.865 1.000 0.643 CB 1.251 Z: 16 14.647 1.771 0.316 0.837 1.000 0.600 CB 1.213 16 residues pruned to eliminate duplicates Z: 15 12.395 1.705 0.514 0.857 0.929 0.786 CB 1.018 15 residues pruned to eliminate duplicates Z: 25 17.770 1.878 0.453 0.616 1.000 0.542 CA 1.192 40 residues pruned to eliminate duplicates Z: 26 18.693 1.893 0.450 0.649 0.960 0.480 CB 1.235 26 residues pruned to eliminate duplicates Z: 21 14.484 1.799 0.477 0.637 0.950 0.400 CA 1.129 21 residues pruned to eliminate duplicates Z: 20 14.363 1.797 0.491 0.622 0.947 0.421 CB 1.157 20 residues pruned to eliminate duplicates Z: 24 20.548 1.919 0.655 0.661 0.957 0.522 CB 1.215 24 residues pruned to eliminate duplicates Z: 24 17.953 1.920 0.562 0.625 0.913 0.435 CB 1.215 24 residues pruned to eliminate duplicates Z: 25 16.488 1.880 0.509 0.650 0.917 0.417 CB 1.125 25 residues pruned to eliminate duplicates Z: 13 12.686 1.971 0.423 0.517 0.917 0.667 CB 1.400 11 residues pruned to eliminate duplicates Z: 12 13.797 1.782 0.676 0.865 0.909 0.545 CA 1.122 11 residues pruned to eliminate duplicates Z: 13 10.682 1.774 0.402 0.882 0.833 0.667 CA 1.077 13 residues pruned to eliminate duplicates Z: 11 17.941 2.097 1.134 0.530 0.900 0.400 CB 1.367 11 residues pruned to eliminate duplicates Z: 24 19.335 1.920 0.720 0.649 1.000 0.565 CB 1.062 27 residues pruned to eliminate duplicates Z: 9 13.760 1.979 1.064 0.899 0.750 0.625 CA 1.135 9 residues pruned to eliminate duplicates Z: 12 13.116 1.975 0.671 0.650 0.818 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 23 19.525 1.916 0.727 0.733 0.955 0.545 CB 1.068 23 residues pruned to eliminate duplicates Z: 30 21.548 1.899 0.654 0.612 0.966 0.586 CB 1.186 24 residues pruned to eliminate duplicates Z: 6 5.552 1.484 1.505 0.434 0.800 0.800 N 0.894 6 residues pruned to eliminate duplicates Z: 15 13.219 1.714 0.872 0.383 0.929 0.357 CA 1.343 13 residues pruned to eliminate duplicates Z: 6 4.842 1.366 0.520 0.457 1.000 0.800 N 1.090 6 residues pruned to eliminate duplicates Z: 11 12.237 1.753 1.140 0.557 0.900 0.700 CB 1.085 Z: 6 4.781 1.474 0.522 0.412 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 30 22.868 1.943 0.663 0.541 0.931 0.724 CA 1.356 30 residues pruned to eliminate duplicates Z: 18 23.950 2.084 0.604 0.626 0.882 0.765 CA 1.749 18 residues pruned to eliminate duplicates Z: 28 22.318 1.918 0.612 0.596 0.815 0.593 CB 1.555 28 residues pruned to eliminate duplicates Z: 17 24.322 2.139 0.641 0.715 0.938 0.625 CB 1.520 17 residues pruned to eliminate duplicates Z: 32 29.822 1.985 0.769 0.576 0.903 0.581 CB 1.570 29 residues pruned to eliminate duplicates Z: 26 24.679 1.919 0.780 0.718 0.960 0.600 CB 1.235 29 residues pruned to eliminate duplicates Z: 18 26.856 2.088 0.775 0.763 0.941 0.706 CA 1.479 18 residues pruned to eliminate duplicates Z: 25 27.084 2.067 0.709 0.597 1.000 0.625 CB 1.427 25 residues pruned to eliminate duplicates Z: 30 21.381 1.978 0.724 0.504 0.828 0.517 CB 1.402 30 residues pruned to eliminate duplicates Z: 31 24.172 1.971 0.647 0.548 0.900 0.533 CB 1.442 31 residues pruned to eliminate duplicates Z: 22 30.014 2.141 0.750 0.619 0.952 0.667 CB 1.641 22 residues pruned to eliminate duplicates Z: 24 32.443 2.040 1.023 0.603 0.957 0.522 CB 1.553 31 residues pruned to eliminate duplicates Z: 17 21.292 2.100 0.508 0.790 0.938 0.688 CB 1.390 17 residues pruned to eliminate duplicates Z: 20 6.768 1.747 0.351 0.377 0.737 0.368 CB 1.018 14 residues pruned to eliminate duplicates Z: 14 22.999 2.209 0.713 0.861 1.000 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 28 25.708 2.043 0.745 0.594 0.926 0.519 CB 1.370 28 residues pruned to eliminate duplicates Z: 31 24.511 1.935 0.713 0.532 0.933 0.600 CB 1.402 31 residues pruned to eliminate duplicates Z: 34 24.589 1.930 0.658 0.546 0.939 0.485 CB 1.361 30 residues pruned to eliminate duplicates Z: 9 8.776 1.661 0.523 0.690 0.875 0.250 CB 1.178 13 residues pruned to eliminate duplicates Z: 9 7.516 1.679 0.339 0.616 0.875 0.125 CB 1.210 9 residues pruned to eliminate duplicates Z: 10 8.216 1.513 0.880 0.629 0.889 0.333 CB 0.960 9 residues pruned to eliminate duplicates Z: 9 8.205 1.507 0.658 0.704 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 31 28.841 1.968 0.901 0.569 0.933 0.533 CB 1.410 31 residues pruned to eliminate duplicates Z: 8 8.724 1.618 0.643 0.739 1.000 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 28 22.053 2.035 0.683 0.562 0.852 0.556 CB 1.370 28 residues pruned to eliminate duplicates 375 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 13 D: 8 E: 10 F: 13 G: 10 H: 40 I: 10 J: 6 K: 29 L: 14 M: 7 N: 25 O: 29 P: 113 Q: 34 CC for partial structure against native data = 25.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.754 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2767 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 585 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 36.769 2.017 0.621 0.873 0.971 0.765 CB 1.448 B: 16 21.487 2.144 0.330 0.906 1.000 0.800 CB 1.384 C: 21 29.433 2.194 0.350 0.920 1.000 0.800 CB 1.564 24 residues pruned to eliminate duplicates D: 32 34.792 2.080 0.732 0.861 0.871 0.548 CB 1.463 22 residues pruned to eliminate duplicates E: 10 18.817 2.014 0.515 0.937 1.000 1.000 CB 1.430 9 residues pruned to eliminate duplicates F: 12 18.544 2.104 0.151 0.884 1.000 0.909 CA 1.668 G: 14 17.255 1.947 0.671 0.865 1.000 0.846 CA 1.077 H: 13 20.819 1.994 0.599 0.906 0.833 0.750 CA 1.609 12 residues pruned to eliminate duplicates I: 18 26.560 2.127 0.746 0.767 1.000 0.706 CB 1.369 16 residues pruned to eliminate duplicates J: 13 23.479 1.925 0.645 0.903 1.000 0.667 CA 1.526 13 residues pruned to eliminate duplicates K: 26 31.519 2.037 0.649 0.886 0.920 0.880 CA 1.472 26 residues pruned to eliminate duplicates L: 17 25.728 2.196 0.636 0.737 1.000 0.688 CB 1.448 17 residues pruned to eliminate duplicates M: 31 33.469 2.074 0.664 0.906 0.967 0.667 CB 1.302 31 residues pruned to eliminate duplicates N: 35 35.477 2.020 0.752 0.822 0.941 0.588 CB 1.381 35 residues pruned to eliminate duplicates O: 25 30.771 2.059 0.564 0.850 0.917 0.625 CB 1.577 25 residues pruned to eliminate duplicates P: 13 15.566 1.904 0.673 0.840 0.917 0.750 CA 1.148 13 residues pruned to eliminate duplicates Q: 13 18.177 2.015 0.254 0.891 0.917 0.833 CA 1.628 13 residues pruned to eliminate duplicates R: 11 10.768 1.931 0.450 0.463 1.000 0.600 CB 1.263 S: 8 10.533 2.007 0.520 0.608 0.714 0.429 CB 1.649 8 residues pruned to eliminate duplicates T: 12 13.607 1.720 0.750 0.903 1.000 0.909 CB 0.971 U: 11 20.590 2.043 0.670 0.913 0.900 0.800 CA 1.501 V: 17 24.260 1.915 0.755 0.927 1.000 0.750 CB 1.265 W: 17 20.796 2.131 0.553 0.812 0.875 0.625 CB 1.369 17 residues pruned to eliminate duplicates X: 13 22.152 1.993 0.648 0.840 0.917 0.500 CB 1.585 13 residues pruned to eliminate duplicates Y: 11 14.045 1.755 0.662 0.875 0.900 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 15 18.988 2.203 0.384 0.788 0.929 0.786 CB 1.392 15 residues pruned to eliminate duplicates Z: 14 20.198 1.967 0.411 0.862 1.000 0.538 CA 1.483 Z: 6 9.032 1.742 0.279 0.781 1.000 0.600 CB 1.416 Z: 17 24.052 2.241 0.541 0.705 0.938 0.625 CB 1.542 17 residues pruned to eliminate duplicates Z: 15 27.581 2.026 0.990 0.920 1.000 0.786 CA 1.288 10 residues pruned to eliminate duplicates Z: 11 12.600 1.890 0.682 0.843 0.900 0.600 CA 1.037 Z: 29 28.045 2.053 0.518 0.633 0.964 0.643 CB 1.556 18 residues pruned to eliminate duplicates Z: 14 25.483 1.909 0.615 0.912 1.000 0.538 C 1.624 13 residues pruned to eliminate duplicates Z: 12 20.697 1.946 0.814 0.905 0.909 0.545 N 1.383 12 residues pruned to eliminate duplicates Z: 12 18.633 1.979 0.473 0.895 1.000 0.818 CA 1.381 11 residues pruned to eliminate duplicates Z: 27 35.112 2.039 0.703 0.881 1.000 0.846 CA 1.436 27 residues pruned to eliminate duplicates Z: 12 16.717 1.851 0.820 0.870 0.909 0.818 CB 1.201 10 residues pruned to eliminate duplicates Z: 51 42.048 1.962 0.771 0.885 0.960 0.760 CB 1.288 51 residues pruned to eliminate duplicates Z: 32 32.689 2.064 0.631 0.870 0.935 0.613 CB 1.361 32 residues pruned to eliminate duplicates Z: 15 16.854 1.792 0.600 0.866 1.000 0.429 CB 1.150 15 residues pruned to eliminate duplicates Z: 10 10.103 1.967 0.320 0.920 1.000 1.000 CA 0.914 10 residues pruned to eliminate duplicates Z: 17 28.327 1.925 1.170 0.895 1.000 0.750 CA 1.215 16 residues pruned to eliminate duplicates Z: 12 18.174 2.018 0.221 0.934 1.000 0.909 CA 1.551 12 residues pruned to eliminate duplicates Z: 15 14.261 1.698 0.736 0.537 1.000 0.643 CA 1.247 Z: 13 11.540 1.917 0.661 0.450 1.000 0.750 CB 1.102 10 residues pruned to eliminate duplicates Z: 10 10.969 1.994 0.486 0.863 1.000 1.000 CA 0.905 10 residues pruned to eliminate duplicates Z: 9 9.742 1.702 0.919 0.546 0.750 0.500 O 1.345 Z: 12 17.432 1.933 0.594 0.831 0.909 0.818 CB 1.410 13 residues pruned to eliminate duplicates Z: 15 21.326 1.896 0.817 0.844 0.929 0.714 CB 1.326 14 residues pruned to eliminate duplicates Z: 48 36.657 2.006 0.686 0.882 0.872 0.660 CB 1.312 48 residues pruned to eliminate duplicates Z: 48 39.687 2.033 0.578 0.901 0.979 0.809 CA 1.316 48 residues pruned to eliminate duplicates Z: 25 36.401 2.066 0.743 0.855 1.000 0.667 CB 1.522 25 residues pruned to eliminate duplicates Z: 49 46.047 2.056 0.685 0.897 0.958 0.812 CB 1.433 49 residues pruned to eliminate duplicates Z: 6 4.377 1.843 -0.145 0.682 0.800 0.600 CB 1.314 Z: 16 24.020 1.971 0.790 0.886 1.000 0.667 CA 1.268 17 residues pruned to eliminate duplicates Z: 25 29.755 2.082 0.728 0.909 0.875 0.625 CB 1.369 25 residues pruned to eliminate duplicates Z: 25 23.690 1.965 0.271 0.881 1.000 0.750 CA 1.402 25 residues pruned to eliminate duplicates Z: 48 50.243 2.069 0.719 0.932 1.000 0.872 CA 1.439 47 residues pruned to eliminate duplicates Z: 13 18.836 1.996 0.221 0.896 1.000 0.750 CA 1.599 13 residues pruned to eliminate duplicates Z: 10 11.790 1.930 -0.010 0.921 1.000 0.778 CB 1.447 10 residues pruned to eliminate duplicates Z: 16 27.276 1.975 1.129 0.829 0.933 0.733 CA 1.350 16 residues pruned to eliminate duplicates Z: 15 23.209 1.894 0.765 0.862 1.000 0.571 CA 1.361 15 residues pruned to eliminate duplicates Z: 26 26.575 2.089 0.258 0.931 1.000 0.960 CA 1.414 26 residues pruned to eliminate duplicates Z: 14 23.347 2.073 0.730 0.910 1.000 0.846 CA 1.280 14 residues pruned to eliminate duplicates Z: 19 21.069 1.976 0.624 0.645 1.000 0.778 CA 1.352 13 residues pruned to eliminate duplicates Z: 16 33.434 2.244 0.920 0.844 0.933 0.800 CB 1.597 16 residues pruned to eliminate duplicates Z: 8 10.270 2.002 0.276 0.689 1.000 0.714 CA 1.278 Z: 16 12.073 1.815 0.732 0.450 0.867 0.600 CB 1.204 13 residues pruned to eliminate duplicates Z: 15 25.388 1.997 1.153 0.881 1.000 0.929 CA 1.143 15 residues pruned to eliminate duplicates Z: 13 14.575 1.758 0.486 0.919 1.000 0.917 CA 1.135 13 residues pruned to eliminate duplicates Z: 15 28.682 1.964 1.212 0.910 0.929 0.786 CB 1.348 16 residues pruned to eliminate duplicates Z: 11 20.006 2.057 0.543 0.922 1.000 1.000 CB 1.401 11 residues pruned to eliminate duplicates Z: 23 30.117 2.073 0.704 0.810 0.864 0.636 CA 1.607 23 residues pruned to eliminate duplicates Z: 16 30.453 1.984 1.309 0.923 0.933 0.867 CA 1.293 15 residues pruned to eliminate duplicates Z: 11 15.523 1.932 0.773 0.833 0.900 0.400 CA 1.195 11 residues pruned to eliminate duplicates Z: 24 29.987 2.087 0.502 0.860 0.957 0.826 CB 1.534 24 residues pruned to eliminate duplicates Z: 12 14.581 1.911 0.327 0.891 0.909 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 16 28.239 1.984 1.199 0.920 1.000 0.800 CA 1.176 16 residues pruned to eliminate duplicates Z: 7 5.721 1.958 -0.158 0.847 1.000 0.833 CB 1.051 Z: 16 26.859 1.924 1.326 0.850 1.000 0.733 CA 1.147 16 residues pruned to eliminate duplicates Z: 9 14.923 2.016 0.591 0.865 0.875 0.250 CB 1.377 9 residues pruned to eliminate duplicates Z: 12 10.546 1.810 0.362 0.906 1.000 0.818 CA 0.917 12 residues pruned to eliminate duplicates Z: 16 30.207 2.003 1.407 0.914 1.000 1.000 CA 1.144 16 residues pruned to eliminate duplicates Z: 10 16.620 2.022 0.162 0.901 1.000 1.000 CA 1.682 10 residues pruned to eliminate duplicates Z: 14 15.589 1.891 0.291 0.884 0.923 0.769 CA 1.387 14 residues pruned to eliminate duplicates Z: 12 16.661 1.898 0.642 0.833 0.909 0.545 CB 1.329 11 residues pruned to eliminate duplicates Z: 39 48.423 2.033 0.896 0.876 1.000 0.763 CB 1.481 39 residues pruned to eliminate duplicates Z: 16 21.866 1.901 0.572 0.860 1.000 0.467 CA 1.390 15 residues pruned to eliminate duplicates Z: 14 9.925 1.820 0.711 0.531 0.769 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 18 25.984 2.150 0.855 0.715 0.941 0.588 CB 1.382 18 residues pruned to eliminate duplicates Z: 22 9.818 1.854 0.414 0.289 0.762 0.381 CB 1.360 Z: 14 20.112 1.864 0.646 0.865 0.846 0.462 N 1.574 14 residues pruned to eliminate duplicates Z: 14 16.566 1.808 0.419 0.874 1.000 0.462 N 1.303 14 residues pruned to eliminate duplicates Z: 23 26.662 2.104 0.413 0.850 0.909 0.818 CB 1.558 23 residues pruned to eliminate duplicates Z: 13 14.614 1.782 0.702 0.580 1.000 0.833 CA 1.287 Z: 12 17.680 1.867 0.799 0.820 0.909 0.455 CA 1.322 12 residues pruned to eliminate duplicates Z: 9 14.595 1.921 0.695 0.906 1.000 1.000 CA 1.127 Z: 12 18.720 2.136 0.458 0.870 0.909 0.818 CA 1.456 12 residues pruned to eliminate duplicates Z: 13 17.132 1.817 0.738 0.874 1.000 0.833 CA 1.140 13 residues pruned to eliminate duplicates Z: 10 10.555 1.893 0.159 0.890 0.889 0.889 CB 1.298 10 residues pruned to eliminate duplicates Z: 7 6.833 1.658 1.052 0.473 0.833 0.500 CB 1.011 Z: 7 5.418 1.729 0.214 0.573 0.833 0.500 CB 1.178 6 residues pruned to eliminate duplicates Z: 11 10.865 2.004 0.036 0.908 0.900 0.900 CA 1.306 11 residues pruned to eliminate duplicates Z: 17 23.233 2.182 0.418 0.748 1.000 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 25 26.688 2.093 0.411 0.869 1.000 0.833 CB 1.349 25 residues pruned to eliminate duplicates Z: 8 8.148 1.763 0.370 0.505 0.857 0.571 CB 1.481 Z: 16 23.084 1.967 0.829 0.883 1.000 0.800 CA 1.198 15 residues pruned to eliminate duplicates Z: 15 23.363 1.968 0.910 0.880 0.929 0.643 CB 1.296 15 residues pruned to eliminate duplicates Z: 7 6.712 1.442 0.699 0.779 1.000 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 15 29.896 2.003 1.296 0.907 1.000 0.500 CB 1.235 17 residues pruned to eliminate duplicates Z: 8 7.755 1.747 0.464 0.618 0.857 0.714 N 1.196 Z: 13 19.850 1.936 0.319 0.900 1.000 0.750 CA 1.603 13 residues pruned to eliminate duplicates Z: 10 9.452 1.952 0.322 0.873 1.000 0.778 CA 0.889 10 residues pruned to eliminate duplicates Z: 11 7.142 1.839 0.133 0.493 0.900 0.600 CA 1.213 11 residues pruned to eliminate duplicates Z: 8 4.622 1.676 0.199 0.362 0.857 0.429 CB 1.177 Z: 13 6.843 1.633 0.374 0.365 0.833 0.500 CA 1.222 12 residues pruned to eliminate duplicates Z: 16 15.841 1.861 0.640 0.864 1.000 0.800 CA 0.983 16 residues pruned to eliminate duplicates Z: 11 8.572 1.577 0.574 0.683 0.900 0.800 CA 1.026 Z: 7 4.294 1.552 1.018 0.304 0.667 0.333 O 1.045 Z: 16 12.348 1.882 0.538 0.425 0.933 0.467 CA 1.277 8 residues pruned to eliminate duplicates Z: 9 9.627 1.912 0.715 0.494 0.875 0.500 CB 1.193 Z: 12 15.650 1.804 0.640 0.875 0.909 0.818 CB 1.276 12 residues pruned to eliminate duplicates Z: 15 19.486 1.895 0.597 0.809 0.929 0.857 CB 1.415 15 residues pruned to eliminate duplicates Z: 19 15.847 1.822 0.504 0.585 1.000 0.611 CA 1.256 19 residues pruned to eliminate duplicates Z: 10 13.361 1.880 0.749 0.829 0.889 0.778 CA 1.146 10 residues pruned to eliminate duplicates Z: 17 19.869 1.784 0.766 0.783 0.938 0.438 CA 1.311 17 residues pruned to eliminate duplicates Z: 16 27.249 1.917 1.050 0.875 1.000 0.667 CA 1.301 15 residues pruned to eliminate duplicates Z: 8 3.814 1.582 0.316 0.390 0.857 0.286 CB 0.908 Z: 8 10.038 1.829 0.709 0.557 1.000 0.714 CB 1.149 Z: 12 12.453 1.720 0.429 0.886 1.000 0.545 CB 1.102 12 residues pruned to eliminate duplicates Z: 7 7.486 1.658 0.666 0.516 0.833 0.667 CA 1.308 8 residues pruned to eliminate duplicates Z: 11 12.602 1.944 0.305 0.909 0.900 0.900 CA 1.239 11 residues pruned to eliminate duplicates Z: 19 19.720 1.777 0.870 0.793 0.944 0.722 CB 1.145 19 residues pruned to eliminate duplicates Z: 38 40.445 1.988 0.875 0.903 0.946 0.568 CB 1.344 38 residues pruned to eliminate duplicates Z: 26 29.612 2.160 0.463 0.650 0.960 0.640 CB 1.698 25 residues pruned to eliminate duplicates Z: 9 10.768 1.932 0.648 0.839 0.750 0.750 CA 1.191 9 residues pruned to eliminate duplicates Z: 12 8.568 1.811 0.182 0.442 0.909 0.727 CB 1.409 12 residues pruned to eliminate duplicates Z: 11 13.532 1.984 0.472 0.496 1.000 0.700 CB 1.472 11 residues pruned to eliminate duplicates Z: 9 10.814 1.721 0.415 0.717 1.000 0.750 CA 1.291 Z: 15 18.807 1.962 0.471 0.919 1.000 0.929 CA 1.227 15 residues pruned to eliminate duplicates Z: 9 11.008 1.848 0.667 0.544 1.000 0.625 CB 1.210 9 residues pruned to eliminate duplicates 7 1.165 1.573 0.825 0.857 1.000 0.833 CB 0.122 ? Z: 10 8.092 1.565 0.348 0.713 1.000 0.778 CB 1.054 9 residues pruned to eliminate duplicates Z: 16 24.697 1.938 0.964 0.931 1.000 0.867 CB 1.171 17 residues pruned to eliminate duplicates Z: 9 6.495 1.726 0.552 0.505 0.750 0.625 CB 1.137 9 residues pruned to eliminate duplicates Z: 12 7.963 1.571 0.521 0.494 1.000 0.636 CB 1.011 Z: 10 17.391 2.001 0.712 0.915 1.000 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 9.820 1.595 0.579 0.839 1.000 0.571 CA 1.101 Z: 6 3.738 1.690 0.211 0.641 0.600 0.600 CB 1.192 Z: 12 10.894 1.751 0.516 0.854 0.818 0.545 CA 1.117 Z: 13 6.071 1.676 0.537 0.354 0.667 0.500 N 1.195 12 residues pruned to eliminate duplicates Z: 46 31.883 2.009 0.600 0.628 0.911 0.600 CB 1.439 55 residues pruned to eliminate duplicates Z: 7 3.731 1.736 0.138 0.504 0.833 0.500 CB 0.921 Z: 7 5.629 1.426 0.356 0.657 1.000 0.667 CB 1.027 7 residues pruned to eliminate duplicates Z: 32 25.979 2.032 0.296 0.878 0.968 0.742 CA 1.328 32 residues pruned to eliminate duplicates Z: 6 4.419 1.880 -0.197 0.622 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 10 12.629 1.847 0.371 0.558 1.000 0.778 CA 1.571 Z: 7 9.037 1.762 0.474 0.689 1.000 0.833 CA 1.195 Z: 12 9.360 1.667 0.533 0.880 1.000 0.909 CB 0.800 12 residues pruned to eliminate duplicates Z: 9 2.987 1.520 0.647 0.202 0.625 0.375 CB 0.962 Z: 6 2.794 1.340 0.652 0.451 0.600 0.400 N 0.989 6 residues pruned to eliminate duplicates Z: 11 8.461 1.732 0.508 0.764 0.900 0.300 CB 0.901 11 residues pruned to eliminate duplicates Z: 12 13.781 1.950 0.375 0.565 1.000 0.636 CB 1.455 11 residues pruned to eliminate duplicates Z: 6 3.234 1.295 0.356 0.462 1.000 0.400 CA 0.856 Z: 10 20.019 2.007 0.506 0.913 1.000 0.778 CA 1.562 10 residues pruned to eliminate duplicates Z: 11 7.177 1.527 0.623 0.364 0.900 0.600 CA 1.179 11 residues pruned to eliminate duplicates Z: 12 13.422 1.918 1.037 0.449 1.000 0.727 CB 1.092 17 residues pruned to eliminate duplicates Z: 7 3.130 1.560 0.031 0.375 0.833 0.667 CA 1.090 7 residues pruned to eliminate duplicates Z: 13 17.432 2.034 1.049 0.543 0.917 0.667 CB 1.262 11 residues pruned to eliminate duplicates Z: 13 12.704 1.708 0.443 0.791 0.917 0.667 CA 1.257 12 residues pruned to eliminate duplicates Z: 18 24.684 2.163 0.687 0.750 0.941 0.706 CB 1.394 18 residues pruned to eliminate duplicates Z: 16 20.216 1.854 0.834 0.829 1.000 0.533 CA 1.155 16 residues pruned to eliminate duplicates Z: 17 18.025 1.841 0.566 0.892 0.938 0.812 CB 1.198 16 residues pruned to eliminate duplicates Z: 7 8.455 1.730 0.462 0.745 0.833 0.500 CA 1.316 7 residues pruned to eliminate duplicates Z: 8 10.002 1.765 0.375 0.604 1.000 0.429 CB 1.411 8 residues pruned to eliminate duplicates Z: 10 6.331 1.760 0.185 0.332 1.000 0.556 CB 1.216 Z: 6 8.203 1.691 0.736 0.651 0.800 0.800 CB 1.357 Z: 11 5.846 1.525 0.648 0.359 0.900 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 15 7.701 1.661 0.267 0.447 0.857 0.571 CA 1.205 10 residues pruned to eliminate duplicates Z: 12 17.030 1.940 0.360 0.919 1.000 0.909 CA 1.372 12 residues pruned to eliminate duplicates Z: 7 4.063 1.454 0.948 0.270 0.667 0.500 O 1.141 Z: 10 7.881 1.839 0.186 0.825 0.889 0.667 CA 1.022 10 residues pruned to eliminate duplicates Z: 12 13.459 1.877 0.445 0.809 0.909 0.727 CA 1.258 13 residues pruned to eliminate duplicates Z: 13 5.987 1.505 0.412 0.407 0.750 0.500 CA 1.196 13 residues pruned to eliminate duplicates Z: 11 25.803 2.129 0.640 0.899 1.000 0.600 CB 1.671 11 residues pruned to eliminate duplicates Z: 10 7.961 1.737 0.125 0.875 0.889 0.778 CA 1.111 9 residues pruned to eliminate duplicates Z: 12 10.993 1.715 0.493 0.864 0.909 0.545 CB 1.044 6 residues pruned to eliminate duplicates Z: 10 14.114 1.685 0.771 0.897 1.000 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 8 11.811 1.915 0.590 0.576 1.000 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 11 16.184 2.045 0.173 0.932 1.000 1.000 CA 1.490 11 residues pruned to eliminate duplicates Z: 9 6.545 1.691 0.469 0.557 0.750 0.625 N 1.175 9 residues pruned to eliminate duplicates Z: 13 12.716 1.565 0.607 0.871 0.917 0.500 CB 1.161 12 residues pruned to eliminate duplicates Z: 9 5.464 1.526 0.382 0.544 0.875 0.625 CB 1.003 Z: 7 2.728 1.815 0.206 0.585 0.833 0.667 CB 0.563 6 0.982 1.462 0.227 0.526 0.600 0.600 N 0.398 ? Z: 8 13.902 1.888 0.677 0.794 1.000 0.857 CA 1.283 8 residues pruned to eliminate duplicates Z: 17 22.512 2.122 0.741 0.835 0.812 0.625 CB 1.405 17 residues pruned to eliminate duplicates Z: 28 23.378 1.787 0.628 0.724 0.963 0.741 CB 1.312 28 residues pruned to eliminate duplicates Z: 6 6.784 1.681 0.802 0.490 1.000 0.600 CB 1.011 Z: 11 4.093 1.521 0.564 0.522 0.700 0.700 CA 0.760 Z: 35 18.209 1.906 0.596 0.667 0.735 0.471 CB 1.197 35 residues pruned to eliminate duplicates Z: 15 14.319 1.779 0.681 0.595 1.000 0.429 CB 1.168 14 residues pruned to eliminate duplicates Z: 11 12.126 1.914 0.419 0.580 1.000 0.900 CA 1.308 18 residues pruned to eliminate duplicates 6 1.723 1.250 0.751 0.361 0.600 0.400 C 0.681 ? Z: 13 10.654 1.702 0.441 0.851 0.917 0.583 N 1.013 13 residues pruned to eliminate duplicates Z: 16 25.967 2.080 1.115 0.888 0.933 0.800 CB 1.176 16 residues pruned to eliminate duplicates Z: 6 4.762 1.600 0.687 0.513 0.600 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 7 5.536 1.603 0.408 0.473 0.833 0.500 N 1.235 Z: 11 4.175 1.681 0.089 0.540 0.800 0.600 CB 0.866 11 residues pruned to eliminate duplicates Z: 7 4.818 1.534 0.360 0.424 0.833 0.500 CB 1.225 Z: 12 17.379 1.766 0.634 0.881 1.000 0.818 CA 1.315 12 residues pruned to eliminate duplicates Z: 12 6.993 1.578 0.364 0.376 0.909 0.364 CB 1.231 Z: 8 11.460 1.793 0.460 0.740 1.000 1.000 CA 1.334 14 residues pruned to eliminate duplicates Z: 9 10.240 1.823 0.698 0.544 1.000 0.750 CA 1.121 9 residues pruned to eliminate duplicates Z: 12 10.142 1.669 0.556 0.905 0.909 0.636 CB 0.922 Z: 15 7.824 1.702 0.371 0.354 0.929 0.786 CA 1.130 15 residues pruned to eliminate duplicates Z: 11 15.629 1.825 0.634 0.882 1.000 0.700 CB 1.199 11 residues pruned to eliminate duplicates Z: 14 13.236 1.856 0.720 0.466 0.923 0.692 CB 1.289 14 residues pruned to eliminate duplicates Z: 9 16.581 1.915 0.893 0.858 1.000 0.625 CA 1.191 10 residues pruned to eliminate duplicates Z: 7 4.462 1.403 0.334 0.834 1.000 0.833 CB 0.730 7 residues pruned to eliminate duplicates Z: 11 4.081 1.581 0.202 0.502 0.700 0.600 CB 0.969 11 residues pruned to eliminate duplicates Z: 9 18.188 1.896 0.953 0.916 1.000 0.625 CA 1.226 9 residues pruned to eliminate duplicates Z: 13 12.188 1.758 0.416 0.877 1.000 0.750 CA 1.026 13 residues pruned to eliminate duplicates Z: 13 11.540 1.671 0.305 0.762 0.917 0.750 CB 1.320 13 residues pruned to eliminate duplicates Z: 10 13.387 1.849 0.803 0.881 0.778 0.778 CB 1.246 10 residues pruned to eliminate duplicates Z: 18 8.334 1.626 0.401 0.500 1.000 0.353 CA 0.887 12 residues pruned to eliminate duplicates Z: 6 2.960 1.605 0.510 0.610 0.800 0.600 CB 0.615 6 residues pruned to eliminate duplicates 6 1.602 1.608 0.124 0.148 0.600 0.400 N 1.020 ? Z: 6 5.104 1.704 -0.167 0.827 1.000 1.000 CB 1.212 Z: 19 30.579 2.126 0.802 0.866 0.944 0.722 CB 1.458 19 residues pruned to eliminate duplicates Z: 16 12.454 1.533 0.549 0.904 1.000 0.800 CB 0.965 12 residues pruned to eliminate duplicates Z: 8 10.339 1.777 0.755 0.642 1.000 0.714 CA 1.097 8 residues pruned to eliminate duplicates Z: 14 2.739 1.483 0.487 0.275 0.462 0.231 CB 0.963 9 residues pruned to eliminate duplicates Z: 12 13.626 1.999 0.474 0.644 1.000 0.727 CB 1.219 12 residues pruned to eliminate duplicates Z: 19 25.853 1.881 1.117 0.789 0.944 0.889 CA 1.257 19 residues pruned to eliminate duplicates Z: 7 3.968 1.566 0.190 0.370 0.833 0.500 N 1.198 Z: 7 10.403 1.854 0.690 0.488 1.000 0.833 CB 1.372 7 residues pruned to eliminate duplicates Z: 6 2.085 1.634 0.293 0.450 0.600 0.400 CB 0.775 6 residues pruned to eliminate duplicates Z: 13 4.645 1.526 0.407 0.321 0.833 0.250 CB 0.913 13 residues pruned to eliminate duplicates Z: 6 5.597 1.596 0.570 0.574 0.800 0.600 O 1.162 Z: 6 5.266 1.611 0.626 0.401 0.800 0.400 CA 1.247 Z: 11 6.754 1.539 0.609 0.567 0.900 0.700 CB 0.898 16 residues pruned to eliminate duplicates Z: 9 3.960 1.742 0.128 0.514 0.625 0.625 CB 1.124 9 residues pruned to eliminate duplicates Z: 8 5.803 1.647 0.264 0.444 0.857 0.857 CB 1.302 Z: 11 11.129 1.891 0.778 0.590 0.800 0.400 CA 1.201 11 residues pruned to eliminate duplicates Z: 9 4.522 1.500 0.159 0.662 0.875 0.750 CA 0.905 9 residues pruned to eliminate duplicates Z: 33 34.434 2.031 0.789 0.726 0.875 0.531 CB 1.562 33 residues pruned to eliminate duplicates Z: 12 6.125 1.543 0.401 0.534 0.727 0.545 CB 1.136 10 residues pruned to eliminate duplicates Z: 12 6.318 1.812 0.266 0.357 0.727 0.364 CA 1.332 12 residues pruned to eliminate duplicates Z: 8 6.573 1.744 0.386 0.586 1.000 0.857 CA 0.947 8 residues pruned to eliminate duplicates Z: 11 9.024 1.699 0.631 0.510 0.800 0.400 CB 1.275 11 residues pruned to eliminate duplicates Z: 16 8.525 1.621 0.340 0.414 1.000 0.667 CB 1.109 16 residues pruned to eliminate duplicates Z: 6 6.671 1.661 0.765 0.506 1.000 0.800 CA 1.012 13 residues pruned to eliminate duplicates Z: 25 31.362 2.116 0.837 0.666 0.917 0.750 CB 1.541 25 residues pruned to eliminate duplicates Z: 6 3.457 1.743 0.469 0.425 0.600 0.600 CB 1.088 Z: 10 10.269 1.914 0.566 0.870 0.778 0.444 CA 1.072 10 residues pruned to eliminate duplicates Z: 15 27.986 2.007 0.964 0.936 1.000 0.857 CB 1.321 17 residues pruned to eliminate duplicates Z: 6 2.212 1.556 -0.145 0.676 0.800 0.600 CB 0.790 Z: 11 7.531 1.652 0.646 0.597 0.900 0.500 CA 0.887 15 residues pruned to eliminate duplicates Z: 8 2.042 1.771 -0.229 0.330 0.857 0.714 CB 0.795 8 residues pruned to eliminate duplicates Z: 6 5.403 1.677 0.621 0.687 0.800 0.600 CA 0.936 6 residues pruned to eliminate duplicates Z: 8 6.145 1.674 0.284 0.540 0.857 0.571 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 13.846 1.738 1.056 0.873 0.875 0.625 CB 1.140 9 residues pruned to eliminate duplicates Z: 11 12.420 1.780 0.591 0.604 1.000 0.800 CB 1.256 6 0.464 1.608 0.051 0.332 0.400 0.200 CB 0.369 ? Z: 6 2.091 1.196 0.423 0.592 0.800 0.800 CB 0.629 Z: 36 29.273 1.962 0.766 0.627 0.943 0.600 CB 1.343 46 residues pruned to eliminate duplicates Z: 10 7.635 1.521 0.572 0.551 1.000 0.556 CA 1.013 Z: 13 4.414 1.593 0.014 0.397 0.833 0.500 CB 1.055 13 residues pruned to eliminate duplicates Z: 11 19.464 2.031 0.535 0.924 1.000 0.800 CA 1.387 11 residues pruned to eliminate duplicates Z: 32 28.426 1.949 0.728 0.603 0.903 0.645 CB 1.521 29 residues pruned to eliminate duplicates Z: 13 13.229 1.766 0.226 0.852 1.000 0.750 CA 1.304 12 residues pruned to eliminate duplicates Z: 9 10.133 1.751 0.846 0.755 0.875 0.500 CA 1.010 9 residues pruned to eliminate duplicates Z: 7 3.949 1.562 1.082 0.279 0.833 0.500 CB 0.764 Z: 16 10.849 1.504 0.519 0.895 1.000 0.800 CB 0.879 16 residues pruned to eliminate duplicates Z: 9 5.278 1.516 0.407 0.352 0.875 0.375 CB 1.174 Z: 11 6.835 1.595 0.319 0.618 0.900 0.600 CA 1.021 11 residues pruned to eliminate duplicates Z: 19 26.603 2.129 0.414 0.868 0.944 0.889 CA 1.612 19 residues pruned to eliminate duplicates Z: 9 3.835 1.202 0.851 0.319 0.875 0.500 N 0.851 Z: 12 11.509 1.638 0.464 0.785 1.000 0.545 CB 1.127 12 residues pruned to eliminate duplicates Z: 6 3.518 1.749 0.047 0.450 0.800 0.800 CA 1.130 6 residues pruned to eliminate duplicates Z: 15 20.242 1.913 0.998 0.834 0.929 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 9 2.896 1.497 0.502 0.180 0.750 0.500 CB 0.892 Z: 13 3.856 1.352 0.446 0.250 0.833 0.583 CB 0.911 Z: 32 26.033 2.020 0.592 0.604 0.935 0.581 CB 1.408 32 residues pruned to eliminate duplicates Z: 6 2.866 1.418 0.119 0.615 1.000 0.600 CB 0.725 Z: 16 4.852 1.674 0.399 0.169 0.667 0.533 CB 1.199 16 residues pruned to eliminate duplicates Z: 13 9.276 1.667 0.245 0.763 0.917 0.500 CB 1.114 13 residues pruned to eliminate duplicates Z: 16 6.013 1.598 0.419 0.289 0.733 0.400 CA 1.184 16 residues pruned to eliminate duplicates Z: 7 5.051 1.551 -0.028 0.774 1.000 0.833 CB 1.073 6 1.874 1.287 0.186 0.484 0.600 0.400 CB 0.930 ? Z: 21 14.205 1.711 1.007 0.389 0.850 0.550 CB 1.224 35 residues pruned to eliminate duplicates Z: 13 26.849 1.908 0.885 0.936 1.000 0.750 CA 1.501 13 residues pruned to eliminate duplicates Z: 16 20.829 2.117 0.630 0.706 1.000 0.667 CB 1.292 16 residues pruned to eliminate duplicates Z: 12 10.038 1.653 0.297 0.924 1.000 0.909 CB 0.991 12 residues pruned to eliminate duplicates Z: 8 7.100 1.763 0.119 0.821 1.000 0.857 CB 1.030 Z: 7 2.218 1.328 0.494 0.272 0.667 0.333 CB 0.887 Z: 14 17.152 1.883 0.758 0.871 0.923 0.538 CA 1.136 14 residues pruned to eliminate duplicates Z: 9 7.263 1.798 0.293 0.472 1.000 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 9 3.062 1.373 0.072 0.365 0.875 0.375 CB 0.972 Z: 18 13.386 1.598 0.565 0.564 1.000 0.706 CB 1.220 17 residues pruned to eliminate duplicates Z: 8 5.818 1.735 0.443 0.619 0.714 0.286 CA 1.098 8 residues pruned to eliminate duplicates Z: 32 36.318 2.102 0.973 0.878 0.806 0.452 CB 1.415 32 residues pruned to eliminate duplicates Z: 8 5.537 1.374 0.426 0.821 1.000 0.571 CB 0.808 7 residues pruned to eliminate duplicates Z: 9 11.011 2.044 0.261 0.881 0.875 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 29 19.720 1.995 0.717 0.539 0.750 0.357 CB 1.396 29 residues pruned to eliminate duplicates Z: 8 13.535 1.913 0.689 0.647 1.000 0.857 CA 1.381 8 residues pruned to eliminate duplicates Z: 7 4.431 1.796 0.300 0.476 0.833 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 9 11.373 1.574 1.040 0.472 1.000 0.625 CA 1.289 6 residues pruned to eliminate duplicates Z: 14 9.220 1.597 0.486 0.891 0.923 0.769 CB 0.839 14 residues pruned to eliminate duplicates Z: 11 13.332 1.625 0.449 0.886 1.000 0.900 CB 1.292 11 residues pruned to eliminate duplicates Z: 14 9.170 1.778 0.558 0.554 0.769 0.692 CB 1.132 22 residues pruned to eliminate duplicates Z: 10 8.100 1.698 0.850 0.495 0.778 0.444 CA 1.111 10 residues pruned to eliminate duplicates Z: 12 13.133 1.606 0.781 0.892 1.000 0.545 CB 0.994 12 residues pruned to eliminate duplicates Z: 17 10.499 1.675 0.243 0.598 1.000 0.500 CB 1.148 17 residues pruned to eliminate duplicates Z: 50 23.539 1.810 0.829 0.443 0.796 0.388 CB 1.354 57 residues pruned to eliminate duplicates Z: 9 11.715 1.817 0.696 0.640 1.000 0.500 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 4.481 1.584 0.034 0.460 0.857 0.571 N 1.256 Z: 6 2.986 1.339 0.993 0.489 0.600 0.600 N 0.844 Z: 14 27.063 2.051 0.970 0.880 1.000 0.769 CB 1.346 14 residues pruned to eliminate duplicates Z: 15 13.922 1.852 0.960 0.856 0.929 0.786 CA 0.814 15 residues pruned to eliminate duplicates Z: 13 11.420 1.673 0.525 0.836 0.917 0.750 CB 1.055 13 residues pruned to eliminate duplicates Z: 7 3.266 1.484 0.095 0.487 0.833 0.667 CA 0.997 5 residues pruned to eliminate duplicates Z: 6 2.327 1.346 0.554 0.282 0.600 0.600 C 1.060 Z: 17 39.667 2.142 1.009 0.903 1.000 0.500 CA 1.642 17 residues pruned to eliminate duplicates Z: 10 13.725 2.058 0.209 0.744 1.000 0.778 CA 1.478 10 residues pruned to eliminate duplicates Z: 16 15.211 1.976 0.521 0.531 0.800 0.733 CA 1.584 16 residues pruned to eliminate duplicates Z: 14 5.418 1.564 0.252 0.386 0.692 0.538 N 1.250 Z: 8 9.122 1.550 0.643 0.874 1.000 0.714 CA 0.985 8 residues pruned to eliminate duplicates Z: 8 4.074 1.260 0.419 0.421 1.000 0.571 CB 0.936 Z: 9 3.905 1.410 0.332 0.345 0.750 0.250 N 1.160 Z: 7 3.802 1.226 0.378 0.652 1.000 0.333 O 0.797 Z: 8 8.145 1.653 0.606 0.569 1.000 1.000 CB 1.085 6 residues pruned to eliminate duplicates Z: 9 12.778 1.896 0.207 0.863 1.000 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 12 22.628 2.076 0.832 0.928 1.000 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 10 10.153 1.931 0.477 0.560 0.889 0.667 CB 1.259 Z: 11 4.101 1.414 0.488 0.297 0.700 0.600 CB 1.105 6 1.337 1.414 0.578 0.299 0.800 0.400 CB 0.419 ? Z: 6 2.628 1.334 0.677 0.294 0.600 0.400 O 1.102 Z: 8 7.704 1.581 0.412 0.821 0.857 0.714 CA 1.152 8 residues pruned to eliminate duplicates Z: 7 2.291 1.458 0.588 0.285 0.500 0.167 N 1.029 Z: 20 20.619 1.970 0.706 0.632 0.947 0.737 CA 1.313 44 residues pruned to eliminate duplicates Z: 16 17.798 1.897 0.614 0.881 1.000 0.933 CB 1.087 16 residues pruned to eliminate duplicates Z: 11 7.168 1.898 0.267 0.369 0.900 0.600 CB 1.205 11 residues pruned to eliminate duplicates Z: 8 5.281 1.460 0.453 0.634 0.857 0.714 N 0.968 Z: 14 8.231 1.626 0.439 0.410 0.923 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 9 2.235 1.216 0.367 0.242 0.750 0.500 N 0.854 Z: 11 6.574 1.407 0.742 0.419 0.800 0.500 CB 1.153 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.298 1.708 0.344 0.671 0.800 0.600 O 1.102 7 residues pruned to eliminate duplicates Z: 6 4.445 1.465 0.600 0.403 1.000 0.600 CA 0.939 6 residues pruned to eliminate duplicates Z: 9 8.026 1.807 0.709 0.512 0.750 0.500 N 1.211 9 residues pruned to eliminate duplicates Z: 6 2.033 1.521 0.115 0.320 0.800 0.600 CA 0.818 6 residues pruned to eliminate duplicates Z: 8 10.211 1.947 0.495 0.679 0.857 0.857 CA 1.312 9 residues pruned to eliminate duplicates Z: 6 2.309 1.446 0.413 0.215 0.800 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 12 10.443 1.984 0.517 0.421 0.909 0.455 CB 1.249 15 residues pruned to eliminate duplicates Z: 6 2.475 1.744 -0.074 0.268 0.800 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 12 13.268 1.983 0.690 0.458 0.909 0.727 CA 1.372 12 residues pruned to eliminate duplicates Z: 13 12.756 1.908 0.474 0.420 1.000 0.750 CA 1.424 13 residues pruned to eliminate duplicates Z: 7 6.157 1.590 0.527 0.371 1.000 0.333 CB 1.190 7 residues pruned to eliminate duplicates Z: 11 15.981 2.088 0.568 0.442 1.000 0.700 CA 1.639 11 residues pruned to eliminate duplicates Z: 10 16.653 2.100 0.597 0.484 1.000 0.667 CA 1.682 10 residues pruned to eliminate duplicates Z: 11 11.190 1.515 0.572 0.890 1.000 0.800 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 10.605 1.626 0.633 0.832 1.000 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 7.958 1.597 0.576 0.665 1.000 0.333 N 1.108 7 residues pruned to eliminate duplicates Z: 8 7.434 1.557 0.618 0.601 1.000 0.286 N 1.013 9 residues pruned to eliminate duplicates Z: 8 5.686 1.483 0.390 0.600 1.000 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 10 11.100 1.566 0.496 0.799 1.000 0.889 CB 1.216 10 residues pruned to eliminate duplicates Z: 7 8.906 1.604 0.960 0.781 0.833 0.333 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 4.730 1.385 0.630 0.679 0.714 0.286 CA 0.940 8 residues pruned to eliminate duplicates Z: 13 15.036 2.003 0.183 0.744 0.917 0.667 CB 1.607 13 residues pruned to eliminate duplicates Z: 41 36.444 2.057 0.670 0.780 0.875 0.625 CA 1.498 41 residues pruned to eliminate duplicates Z: 12 21.513 2.089 0.476 0.831 0.909 0.727 CA 1.738 12 residues pruned to eliminate duplicates Z: 13 19.693 1.977 0.246 0.833 1.000 0.667 N 1.732 13 residues pruned to eliminate duplicates Z: 14 13.814 1.940 0.340 0.675 0.846 0.615 CB 1.482 14 residues pruned to eliminate duplicates Z: 12 21.319 2.073 0.540 0.770 0.909 0.636 CA 1.745 12 residues pruned to eliminate duplicates Z: 19 21.399 1.965 0.671 0.628 0.889 0.389 N 1.531 19 residues pruned to eliminate duplicates Z: 12 22.348 2.001 0.689 0.752 1.000 0.091 CB 1.592 12 residues pruned to eliminate duplicates Z: 13 22.519 2.046 0.630 0.807 0.833 0.583 CB 1.790 13 residues pruned to eliminate duplicates Z: 12 24.082 2.089 0.608 0.849 0.909 0.636 N 1.763 12 residues pruned to eliminate duplicates Z: 12 27.736 2.067 0.617 0.934 1.000 0.455 CB 1.744 13 residues pruned to eliminate duplicates Z: 6 4.837 1.375 0.944 0.345 1.000 0.400 N 0.957 Z: 8 5.230 1.484 0.267 0.450 1.000 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 21 11.323 1.782 0.536 0.356 0.950 0.450 CB 1.138 21 residues pruned to eliminate duplicates Z: 6 6.017 1.564 0.655 0.335 1.000 0.400 CA 1.245 6 residues pruned to eliminate duplicates Z: 15 10.437 1.801 0.561 0.373 0.929 0.571 CA 1.225 15 residues pruned to eliminate duplicates Z: 14 12.727 1.961 0.416 0.419 1.000 0.615 CB 1.383 14 residues pruned to eliminate duplicates Z: 19 22.370 1.816 0.726 0.717 1.000 0.556 CB 1.382 19 residues pruned to eliminate duplicates Z: 15 26.867 1.926 0.923 0.819 1.000 0.357 CB 1.470 16 residues pruned to eliminate duplicates Z: 17 18.653 1.738 0.681 0.823 0.938 0.500 CB 1.287 17 residues pruned to eliminate duplicates Z: 23 19.889 1.867 0.710 0.602 0.909 0.591 CA 1.326 23 residues pruned to eliminate duplicates Z: 28 18.836 1.804 0.667 0.517 0.889 0.444 CB 1.334 28 residues pruned to eliminate duplicates Z: 27 19.608 1.825 0.640 0.603 0.846 0.538 N 1.376 27 residues pruned to eliminate duplicates Z: 25 21.833 1.855 0.661 0.661 0.958 0.542 CA 1.300 25 residues pruned to eliminate duplicates Z: 25 22.374 1.882 0.657 0.625 0.917 0.542 CA 1.420 23 residues pruned to eliminate duplicates Z: 14 20.795 1.930 0.605 0.898 0.923 0.462 CA 1.443 14 residues pruned to eliminate duplicates Z: 18 21.600 1.882 0.689 0.707 1.000 0.529 CB 1.365 18 residues pruned to eliminate duplicates Z: 28 22.434 1.859 0.627 0.608 0.926 0.481 CA 1.392 28 residues pruned to eliminate duplicates Z: 35 22.994 1.818 0.434 0.651 0.971 0.647 CA 1.354 36 residues pruned to eliminate duplicates Z: 15 21.641 1.891 0.880 0.791 0.929 0.500 CB 1.357 15 residues pruned to eliminate duplicates Z: 26 13.281 1.819 0.549 0.426 0.840 0.480 CA 1.212 31 residues pruned to eliminate duplicates Z: 7 7.845 1.566 0.662 0.618 0.833 0.167 N 1.321 7 residues pruned to eliminate duplicates Z: 18 8.987 1.646 0.279 0.547 0.941 0.588 CB 1.050 18 residues pruned to eliminate duplicates Z: 27 17.757 1.782 0.668 0.628 0.846 0.462 CA 1.227 27 residues pruned to eliminate duplicates Z: 12 11.672 1.694 0.306 0.819 1.000 0.909 CB 1.207 12 residues pruned to eliminate duplicates Z: 28 19.062 1.834 0.403 0.661 0.852 0.444 CB 1.442 28 residues pruned to eliminate duplicates Z: 12 11.798 1.816 0.203 0.751 0.909 0.818 CA 1.431 12 residues pruned to eliminate duplicates Z: 15 11.538 1.607 0.343 0.675 0.929 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 13 13.524 1.781 0.470 0.795 1.000 0.583 CB 1.152 13 residues pruned to eliminate duplicates Z: 12 9.818 1.714 0.540 0.800 0.909 0.455 CB 0.949 12 residues pruned to eliminate duplicates Z: 12 7.453 1.653 0.465 0.669 0.909 0.727 CB 0.873 12 residues pruned to eliminate duplicates Z: 15 11.917 1.681 0.466 0.645 0.929 0.714 CB 1.216 15 residues pruned to eliminate duplicates Z: 38 28.093 1.859 0.581 0.676 0.946 0.514 CB 1.413 36 residues pruned to eliminate duplicates Z: 10 11.015 1.887 0.848 0.851 0.889 0.778 CA 0.877 10 residues pruned to eliminate duplicates Z: 10 10.577 1.773 0.956 0.779 1.000 0.889 CA 0.795 9 residues pruned to eliminate duplicates Z: 8 15.653 1.887 1.652 0.860 1.000 0.857 CA 0.870 8 residues pruned to eliminate duplicates Z: 10 10.386 1.791 0.927 0.845 0.889 0.667 CA 0.839 10 residues pruned to eliminate duplicates Z: 10 12.059 1.796 0.793 0.867 1.000 0.778 CA 0.913 10 residues pruned to eliminate duplicates Z: 10 16.826 1.894 0.966 0.882 0.889 0.667 CA 1.226 11 residues pruned to eliminate duplicates Z: 10 19.686 1.885 0.973 0.894 1.000 0.556 CA 1.266 9 residues pruned to eliminate duplicates Z: 11 19.060 1.731 1.146 0.869 1.000 0.300 CA 1.185 10 residues pruned to eliminate duplicates Z: 15 10.472 1.777 0.299 0.671 0.857 0.500 CA 1.208 15 residues pruned to eliminate duplicates Z: 10 5.176 1.611 0.468 0.362 0.778 0.444 CA 1.088 10 residues pruned to eliminate duplicates Z: 31 16.216 1.758 0.290 0.630 0.933 0.633 CB 1.238 33 residues pruned to eliminate duplicates Z: 9 11.218 1.887 0.358 0.883 1.000 0.875 CA 1.119 9 residues pruned to eliminate duplicates Z: 13 8.659 1.651 0.556 0.464 0.917 0.667 CA 1.101 13 residues pruned to eliminate duplicates Z: 17 12.356 1.751 0.534 0.568 0.938 0.750 CB 1.149 17 residues pruned to eliminate duplicates Z: 33 15.009 1.665 0.437 0.558 0.906 0.688 CB 1.157 30 residues pruned to eliminate duplicates Z: 17 13.350 1.674 0.295 0.864 1.000 0.625 CB 1.128 17 residues pruned to eliminate duplicates Z: 16 9.858 1.776 0.485 0.596 0.733 0.333 CA 1.201 16 residues pruned to eliminate duplicates Z: 20 10.135 1.719 0.517 0.590 0.895 0.474 CA 0.914 20 residues pruned to eliminate duplicates Z: 15 7.400 1.792 0.424 0.601 0.857 0.571 CA 0.821 15 residues pruned to eliminate duplicates Z: 9 9.748 1.866 0.774 0.769 0.750 0.500 CA 1.094 9 residues pruned to eliminate duplicates Z: 6 4.586 1.595 0.643 0.470 0.600 0.200 O 1.344 Z: 27 12.203 1.687 0.546 0.538 0.808 0.538 CA 1.094 33 residues pruned to eliminate duplicates Z: 19 15.121 1.723 0.542 0.654 0.944 0.667 CB 1.232 19 residues pruned to eliminate duplicates Z: 14 10.465 1.716 0.326 0.788 0.769 0.538 CB 1.288 14 residues pruned to eliminate duplicates Z: 11 6.843 1.729 0.075 0.694 0.900 0.400 CB 1.083 11 residues pruned to eliminate duplicates Z: 14 7.031 1.655 0.428 0.613 0.846 0.462 CB 0.876 14 residues pruned to eliminate duplicates Z: 16 7.879 1.581 0.243 0.641 0.867 0.400 CB 1.047 16 residues pruned to eliminate duplicates Z: 13 8.247 1.721 0.314 0.663 0.917 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 13 11.266 1.777 0.358 0.757 0.833 0.417 CB 1.287 13 residues pruned to eliminate duplicates Z: 12 11.710 1.735 0.398 0.734 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 14 11.835 1.675 0.562 0.709 0.923 0.538 CB 1.125 14 residues pruned to eliminate duplicates Z: 11 10.991 1.754 0.470 0.677 0.900 0.500 CB 1.273 11 residues pruned to eliminate duplicates Z: 18 9.650 1.723 0.555 0.633 0.706 0.294 CB 1.092 18 residues pruned to eliminate duplicates Z: 13 9.382 1.666 0.635 0.562 0.833 0.333 CB 1.123 12 residues pruned to eliminate duplicates Z: 12 12.498 1.690 0.620 0.710 0.909 0.455 CB 1.252 12 residues pruned to eliminate duplicates Z: 9 8.090 1.651 0.529 0.676 0.875 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 13 9.101 1.810 0.244 0.499 0.833 0.417 CB 1.402 13 residues pruned to eliminate duplicates Z: 17 9.742 1.671 0.314 0.447 0.875 0.438 CA 1.338 17 residues pruned to eliminate duplicates Z: 13 10.341 1.755 0.456 0.446 0.917 0.500 CA 1.347 13 residues pruned to eliminate duplicates Z: 13 8.153 1.799 0.543 0.295 0.750 0.333 CA 1.422 13 residues pruned to eliminate duplicates Z: 17 11.050 1.799 0.366 0.490 0.812 0.438 CB 1.397 17 residues pruned to eliminate duplicates Z: 16 15.773 1.779 0.650 0.505 0.933 0.467 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 14.527 1.839 0.473 0.570 0.933 0.533 CB 1.386 16 residues pruned to eliminate duplicates Z: 17 11.832 1.794 0.450 0.497 0.875 0.562 CB 1.304 17 residues pruned to eliminate duplicates Z: 18 12.582 1.744 0.440 0.488 0.882 0.353 CB 1.394 18 residues pruned to eliminate duplicates Z: 18 12.963 1.740 0.485 0.490 0.941 0.529 CB 1.305 18 residues pruned to eliminate duplicates Z: 18 14.026 1.780 0.581 0.541 0.941 0.706 CB 1.233 18 residues pruned to eliminate duplicates Z: 16 11.081 1.754 0.614 0.419 0.933 0.533 CB 1.178 16 residues pruned to eliminate duplicates Z: 18 7.861 1.652 0.380 0.348 0.824 0.471 CA 1.198 18 residues pruned to eliminate duplicates Z: 15 12.457 1.813 0.635 0.424 0.857 0.429 CA 1.419 15 residues pruned to eliminate duplicates Z: 14 11.627 1.764 0.644 0.483 0.923 0.538 CB 1.226 14 residues pruned to eliminate duplicates Z: 10 7.457 1.729 0.632 0.437 0.889 0.444 CB 1.057 10 residues pruned to eliminate duplicates Z: 18 9.789 1.761 0.744 0.628 0.706 0.294 CA 0.971 18 residues pruned to eliminate duplicates Z: 20 14.986 1.756 0.999 0.652 0.789 0.263 CA 1.078 20 residues pruned to eliminate duplicates Z: 17 8.173 1.686 0.476 0.404 0.812 0.312 CA 1.118 17 residues pruned to eliminate duplicates Z: 11 5.832 1.533 0.556 0.663 0.800 0.400 CA 0.830 9 residues pruned to eliminate duplicates Z: 9 6.064 1.743 0.432 0.649 0.875 0.625 CA 0.855 9 residues pruned to eliminate duplicates Z: 18 9.343 1.693 0.419 0.496 0.941 0.471 CA 1.006 18 residues pruned to eliminate duplicates Z: 23 9.823 1.884 0.245 0.440 0.818 0.500 CA 1.161 23 residues pruned to eliminate duplicates Z: 16 10.545 1.925 0.323 0.426 0.867 0.533 CA 1.332 16 residues pruned to eliminate duplicates Z: 19 10.660 1.869 0.324 0.339 0.889 0.611 CB 1.362 18 residues pruned to eliminate duplicates Z: 6 4.441 1.605 0.616 0.202 0.800 0.400 CB 1.363 6 residues pruned to eliminate duplicates Z: 19 13.788 1.850 0.514 0.484 0.889 0.722 CA 1.327 19 residues pruned to eliminate duplicates Z: 19 9.748 1.751 0.369 0.380 0.833 0.444 CA 1.307 19 residues pruned to eliminate duplicates Z: 11 13.213 1.960 0.345 0.585 1.000 0.800 CA 1.461 18 residues pruned to eliminate duplicates Z: 14 11.703 1.795 0.388 0.481 1.000 0.538 CA 1.329 13 residues pruned to eliminate duplicates Z: 6 4.656 1.363 0.357 0.479 1.000 0.600 CA 1.149 6 residues pruned to eliminate duplicates Z: 6 2.161 1.137 0.524 0.372 1.000 0.400 CA 0.640 Z: 18 14.135 1.877 0.222 0.751 0.941 0.824 CA 1.270 18 residues pruned to eliminate duplicates Z: 13 4.576 1.720 -0.005 0.320 1.000 0.500 CB 0.942 19 residues pruned to eliminate duplicates Z: 16 8.460 1.913 0.132 0.464 0.933 0.667 CA 1.122 16 residues pruned to eliminate duplicates Z: 8 13.777 2.160 0.226 0.872 1.000 0.714 CA 1.434 8 residues pruned to eliminate duplicates Z: 16 18.529 1.887 0.752 0.769 0.867 0.533 CB 1.316 16 residues pruned to eliminate duplicates Z: 9 19.693 2.160 0.582 0.880 1.000 0.625 CB 1.476 9 residues pruned to eliminate duplicates Z: 16 26.900 1.889 1.084 0.898 0.933 0.600 CB 1.353 16 residues pruned to eliminate duplicates Z: 15 26.680 1.943 1.122 0.879 0.929 0.643 CB 1.350 15 residues pruned to eliminate duplicates Z: 17 24.360 1.870 1.090 0.821 0.938 0.375 CB 1.258 17 residues pruned to eliminate duplicates Z: 15 29.101 2.016 1.141 0.930 1.000 0.714 CB 1.260 15 residues pruned to eliminate duplicates Z: 16 26.065 1.955 1.033 0.925 1.000 0.733 CB 1.189 16 residues pruned to eliminate duplicates Z: 18 23.960 1.835 0.994 0.865 1.000 0.529 CB 1.164 18 residues pruned to eliminate duplicates Z: 18 22.324 1.910 0.862 0.815 0.941 0.529 CB 1.230 18 residues pruned to eliminate duplicates Z: 30 18.865 1.810 0.567 0.644 0.931 0.586 CB 1.159 30 residues pruned to eliminate duplicates Z: 27 22.803 1.905 0.737 0.677 0.962 0.654 CB 1.194 27 residues pruned to eliminate duplicates Z: 16 23.374 1.864 1.048 0.830 0.933 0.533 CB 1.274 14 residues pruned to eliminate duplicates Z: 17 27.453 1.866 1.169 0.913 1.000 0.438 CB 1.200 17 residues pruned to eliminate duplicates Z: 14 17.388 1.727 0.989 0.813 0.923 0.385 CB 1.158 14 residues pruned to eliminate duplicates Z: 20 23.511 1.813 1.008 0.861 0.947 0.526 CB 1.149 20 residues pruned to eliminate duplicates Z: 23 18.250 1.936 0.721 0.572 0.955 0.636 CA 1.141 19 residues pruned to eliminate duplicates Z: 8 4.878 1.362 0.448 0.660 1.000 0.429 CA 0.806 9 residues pruned to eliminate duplicates Z: 6 4.605 1.597 0.557 0.769 1.000 0.800 CB 0.653 6 residues pruned to eliminate duplicates Z: 33 21.234 1.875 0.667 0.545 0.906 0.625 CA 1.267 41 residues pruned to eliminate duplicates Z: 9 6.582 1.784 0.385 0.485 1.000 0.875 CA 0.956 9 residues pruned to eliminate duplicates Z: 39 22.217 1.929 0.532 0.528 0.868 0.632 CB 1.367 39 residues pruned to eliminate duplicates Z: 20 21.465 2.029 0.752 0.668 0.895 0.632 CA 1.326 20 residues pruned to eliminate duplicates Z: 18 14.231 1.927 0.483 0.554 0.824 0.824 CA 1.391 18 residues pruned to eliminate duplicates Z: 16 19.559 2.032 0.817 0.632 0.933 0.667 CA 1.294 16 residues pruned to eliminate duplicates Z: 17 19.056 1.979 0.668 0.563 0.938 0.812 CA 1.449 17 residues pruned to eliminate duplicates Z: 37 29.459 2.025 0.652 0.608 0.917 0.667 CA 1.445 37 residues pruned to eliminate duplicates Z: 39 26.529 1.988 0.658 0.589 0.895 0.658 CA 1.340 39 residues pruned to eliminate duplicates Z: 36 29.215 2.011 0.604 0.646 0.943 0.743 CB 1.417 36 residues pruned to eliminate duplicates Z: 53 36.259 2.043 0.641 0.628 0.923 0.654 CA 1.440 53 residues pruned to eliminate duplicates Z: 36 28.238 2.022 0.574 0.645 0.943 0.686 CA 1.389 36 residues pruned to eliminate duplicates Z: 40 25.352 1.889 0.756 0.512 0.872 0.564 CB 1.387 40 residues pruned to eliminate duplicates Z: 41 29.267 2.007 0.746 0.557 0.900 0.550 CA 1.388 41 residues pruned to eliminate duplicates Z: 20 19.168 2.000 0.633 0.628 0.947 0.737 CA 1.260 20 residues pruned to eliminate duplicates Z: 39 26.596 1.962 0.615 0.549 0.947 0.579 CA 1.370 39 residues pruned to eliminate duplicates Z: 39 24.390 1.950 0.656 0.554 0.868 0.579 CB 1.338 39 residues pruned to eliminate duplicates Z: 41 28.398 2.006 0.567 0.641 0.925 0.675 CA 1.354 41 residues pruned to eliminate duplicates Z: 33 20.258 1.975 0.452 0.602 0.906 0.656 CB 1.251 33 residues pruned to eliminate duplicates Z: 39 29.936 2.003 0.666 0.575 0.921 0.632 CB 1.470 39 residues pruned to eliminate duplicates Z: 36 29.357 1.985 0.660 0.647 0.971 0.743 CB 1.352 36 residues pruned to eliminate duplicates Z: 36 27.003 1.981 0.739 0.567 0.886 0.629 CB 1.402 36 residues pruned to eliminate duplicates Z: 33 29.528 2.040 0.647 0.675 0.938 0.719 CB 1.410 33 residues pruned to eliminate duplicates Z: 20 15.729 1.975 0.529 0.618 0.947 0.632 CB 1.129 20 residues pruned to eliminate duplicates Z: 45 32.397 2.043 0.596 0.658 0.818 0.591 CA 1.582 45 residues pruned to eliminate duplicates Z: 21 19.040 1.935 0.691 0.536 0.900 0.550 CA 1.394 21 residues pruned to eliminate duplicates Z: 37 30.591 2.002 0.732 0.630 0.917 0.639 CA 1.419 37 residues pruned to eliminate duplicates Z: 38 28.315 1.982 0.595 0.591 0.946 0.595 CB 1.428 38 residues pruned to eliminate duplicates Z: 22 18.433 2.010 0.618 0.540 0.857 0.476 CB 1.388 22 residues pruned to eliminate duplicates Z: 42 27.580 1.926 0.701 0.551 0.902 0.585 CA 1.386 42 residues pruned to eliminate duplicates Z: 22 17.611 1.981 0.605 0.443 0.952 0.429 CB 1.346 22 residues pruned to eliminate duplicates Z: 39 27.778 1.997 0.636 0.587 0.921 0.526 CB 1.378 39 residues pruned to eliminate duplicates Z: 42 26.664 1.962 0.619 0.545 0.902 0.512 CB 1.389 42 residues pruned to eliminate duplicates Z: 49 31.278 2.069 0.470 0.701 0.812 0.583 CA 1.521 49 residues pruned to eliminate duplicates 6 1.984 1.806 0.946 0.100 0.400 0.400 CB 1.052 ? Z: 20 20.165 1.973 0.710 0.670 0.842 0.684 CB 1.392 20 residues pruned to eliminate duplicates Z: 24 16.512 1.839 0.680 0.614 0.826 0.696 CB 1.211 24 residues pruned to eliminate duplicates Z: 54 39.550 2.055 0.626 0.778 0.887 0.717 CB 1.435 54 residues pruned to eliminate duplicates Z: 9 11.381 2.136 0.208 0.730 0.875 0.875 CA 1.449 9 residues pruned to eliminate duplicates Z: 49 30.471 1.979 0.675 0.593 0.896 0.708 CA 1.355 49 residues pruned to eliminate duplicates Z: 43 32.877 2.038 0.540 0.747 0.881 0.738 CB 1.471 43 residues pruned to eliminate duplicates Z: 24 26.413 2.184 0.402 0.774 0.913 0.739 CA 1.546 24 residues pruned to eliminate duplicates Z: 44 31.496 2.024 0.417 0.733 0.930 0.674 CB 1.460 44 residues pruned to eliminate duplicates Z: 27 27.162 2.024 0.565 0.707 0.962 0.692 CA 1.449 27 residues pruned to eliminate duplicates Z: 36 28.341 2.049 0.512 0.683 0.857 0.600 CA 1.526 36 residues pruned to eliminate duplicates Z: 18 21.419 2.114 0.478 0.677 1.000 0.588 CA 1.412 18 residues pruned to eliminate duplicates Z: 25 24.670 2.025 0.466 0.739 0.875 0.583 CB 1.565 25 residues pruned to eliminate duplicates Z: 19 17.724 2.090 0.445 0.743 0.778 0.500 CA 1.430 19 residues pruned to eliminate duplicates Z: 28 20.739 1.933 0.695 0.559 0.815 0.519 CA 1.412 28 residues pruned to eliminate duplicates Z: 38 35.474 2.059 0.572 0.764 0.973 0.622 CA 1.464 38 residues pruned to eliminate duplicates Z: 21 27.158 2.140 0.532 0.886 0.950 0.550 CA 1.407 21 residues pruned to eliminate duplicates Z: 18 26.798 2.178 0.557 0.816 0.941 0.706 CA 1.547 18 residues pruned to eliminate duplicates Z: 41 30.379 2.011 0.623 0.677 0.900 0.725 CB 1.390 41 residues pruned to eliminate duplicates Z: 34 30.652 2.084 0.615 0.704 0.879 0.636 CA 1.498 34 residues pruned to eliminate duplicates Z: 31 29.478 2.110 0.563 0.690 0.867 0.600 CB 1.582 31 residues pruned to eliminate duplicates Z: 33 36.952 2.105 0.826 0.741 0.875 0.594 CB 1.565 33 residues pruned to eliminate duplicates Z: 37 42.620 2.115 0.840 0.855 0.944 0.472 CA 1.427 37 residues pruned to eliminate duplicates Z: 37 44.057 2.141 0.851 0.839 0.889 0.667 CA 1.556 37 residues pruned to eliminate duplicates Z: 70 40.631 2.028 0.729 0.649 0.870 0.536 CB 1.396 70 residues pruned to eliminate duplicates Z: 17 31.243 2.165 0.929 0.770 0.875 0.688 N 1.683 17 residues pruned to eliminate duplicates Z: 34 24.026 1.947 0.582 0.628 0.818 0.424 CB 1.471 34 residues pruned to eliminate duplicates Z: 43 28.330 1.907 0.599 0.622 0.905 0.452 CB 1.413 43 residues pruned to eliminate duplicates Z: 25 35.185 2.124 0.691 0.774 0.917 0.708 N 1.711 25 residues pruned to eliminate duplicates Z: 27 32.451 2.039 0.795 0.722 0.923 0.500 CA 1.541 27 residues pruned to eliminate duplicates Z: 35 28.548 1.937 0.823 0.685 0.882 0.500 CB 1.326 35 residues pruned to eliminate duplicates Z: 37 37.959 2.134 0.697 0.890 0.861 0.667 CA 1.459 37 residues pruned to eliminate duplicates Z: 47 45.776 2.114 0.836 0.804 0.891 0.630 CB 1.496 47 residues pruned to eliminate duplicates Z: 16 20.680 2.021 0.946 0.811 0.933 0.733 CA 1.110 16 residues pruned to eliminate duplicates Z: 15 16.208 2.037 0.806 0.730 0.929 0.714 CA 1.031 15 residues pruned to eliminate duplicates Z: 14 22.162 2.134 0.929 0.810 0.923 0.846 CA 1.236 14 residues pruned to eliminate duplicates Z: 15 26.187 2.075 1.017 0.776 0.929 0.643 CA 1.412 15 residues pruned to eliminate duplicates Z: 16 23.639 2.019 0.862 0.709 0.933 0.467 CA 1.439 16 residues pruned to eliminate duplicates Z: 17 24.223 2.000 1.161 0.599 0.875 0.438 CA 1.457 17 residues pruned to eliminate duplicates Z: 15 29.205 2.122 1.163 0.717 0.929 0.714 CA 1.505 15 residues pruned to eliminate duplicates Z: 14 31.795 2.158 1.187 0.764 0.923 0.462 CA 1.601 14 residues pruned to eliminate duplicates Z: 15 28.908 2.051 1.345 0.780 0.929 0.786 CA 1.351 15 residues pruned to eliminate duplicates Z: 15 33.660 2.157 1.194 0.757 1.000 0.571 CA 1.512 16 residues pruned to eliminate duplicates Z: 14 28.347 2.052 1.312 0.815 0.923 0.385 CA 1.366 14 residues pruned to eliminate duplicates Z: 38 40.102 2.062 1.015 0.739 0.892 0.514 CB 1.436 38 residues pruned to eliminate duplicates Z: 27 24.959 1.953 1.017 0.712 0.846 0.615 CA 1.212 24 residues pruned to eliminate duplicates Z: 13 15.968 1.983 0.440 0.680 1.000 0.583 CA 1.368 13 residues pruned to eliminate duplicates Z: 14 12.577 1.988 0.439 0.580 0.923 0.692 CA 1.223 14 residues pruned to eliminate duplicates Z: 17 11.961 1.874 0.540 0.553 0.812 0.500 CA 1.212 17 residues pruned to eliminate duplicates Z: 14 11.363 1.838 0.523 0.495 1.000 0.385 CB 1.133 14 residues pruned to eliminate duplicates Z: 11 12.755 2.077 0.540 0.530 0.900 0.600 CB 1.360 11 residues pruned to eliminate duplicates Z: 14 13.018 1.903 0.866 0.486 0.846 0.462 CA 1.219 14 residues pruned to eliminate duplicates Z: 13 13.720 1.970 0.630 0.657 1.000 0.417 CA 1.066 13 residues pruned to eliminate duplicates Z: 15 14.240 1.914 0.547 0.686 0.929 0.500 CB 1.166 15 residues pruned to eliminate duplicates Z: 19 16.352 1.963 0.611 0.467 0.889 0.444 CB 1.418 23 residues pruned to eliminate duplicates Z: 7 3.340 1.463 0.284 0.409 0.833 0.333 N 0.958 7 residues pruned to eliminate duplicates Z: 17 5.528 1.759 0.735 0.166 0.625 0.312 CB 1.087 22 residues pruned to eliminate duplicates Z: 6 3.059 1.552 0.353 0.334 1.000 0.800 CA 0.781 6 1.495 1.044 0.877 0.311 0.600 0.600 C 0.701 ? Z: 7 4.332 1.399 0.805 0.464 1.000 0.500 CA 0.727 Z: 6 6.352 1.482 0.977 0.483 0.800 0.800 N 1.233 5 residues pruned to eliminate duplicates Z: 6 2.834 1.402 0.535 0.364 1.000 0.400 N 0.682 6 residues pruned to eliminate duplicates Z: 28 22.716 2.087 0.489 0.568 0.889 0.630 CB 1.482 36 residues pruned to eliminate duplicates Z: 30 26.314 2.070 0.577 0.601 0.931 0.552 CB 1.461 30 residues pruned to eliminate duplicates Z: 35 22.363 1.955 0.569 0.493 0.853 0.588 CB 1.477 35 residues pruned to eliminate duplicates Z: 28 29.097 2.106 0.642 0.533 0.926 0.556 CB 1.693 28 residues pruned to eliminate duplicates Z: 25 28.994 2.159 0.724 0.642 0.917 0.667 CB 1.519 25 residues pruned to eliminate duplicates Z: 26 29.273 2.148 0.712 0.589 0.960 0.520 CB 1.523 26 residues pruned to eliminate duplicates Z: 34 26.352 2.038 0.609 0.532 0.909 0.515 CB 1.491 34 residues pruned to eliminate duplicates Z: 26 29.096 2.088 0.757 0.594 0.920 0.640 CB 1.577 29 residues pruned to eliminate duplicates Z: 17 23.750 2.223 0.761 0.707 0.938 0.500 CB 1.341 17 residues pruned to eliminate duplicates Z: 26 28.429 2.128 0.634 0.576 0.920 0.640 CB 1.653 26 residues pruned to eliminate duplicates Z: 29 28.407 2.085 0.636 0.528 0.893 0.536 CB 1.714 39 residues pruned to eliminate duplicates Z: 16 31.866 2.242 0.851 0.818 0.933 0.800 CB 1.612 20 residues pruned to eliminate duplicates Z: 18 27.591 2.218 0.751 0.746 0.941 0.647 CB 1.470 17 residues pruned to eliminate duplicates Z: 18 29.891 2.210 0.813 0.732 0.941 0.588 CA 1.560 18 residues pruned to eliminate duplicates Z: 31 30.936 2.091 0.734 0.599 0.933 0.567 CB 1.519 34 residues pruned to eliminate duplicates Z: 8 9.725 1.904 0.247 0.592 1.000 0.714 CA 1.417 8 residues pruned to eliminate duplicates Z: 31 29.453 2.078 0.635 0.618 0.933 0.600 CB 1.516 31 residues pruned to eliminate duplicates Z: 25 23.858 2.004 0.830 0.647 0.875 0.458 CB 1.323 24 residues pruned to eliminate duplicates Z: 6 4.699 1.994 0.091 0.394 0.800 0.200 CB 1.351 6 residues pruned to eliminate duplicates Z: 33 33.781 2.054 0.794 0.566 0.938 0.562 CB 1.621 32 residues pruned to eliminate duplicates Z: 8 6.455 1.492 0.872 0.680 1.000 0.429 CB 0.740 8 residues pruned to eliminate duplicates Z: 8 8.464 1.469 0.733 0.697 1.000 0.857 CB 1.050 7 residues pruned to eliminate duplicates Z: 9 6.877 1.403 0.884 0.717 1.000 0.625 CB 0.756 9 residues pruned to eliminate duplicates Z: 12 9.909 1.540 0.459 0.704 1.000 0.364 CB 1.104 12 residues pruned to eliminate duplicates 411 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 9 D: 9 E: 6 F: 28 G: 8 H: 12 I: 10 J: 13 K: 40 L: 11 M: 34 N: 26 O: 27 P: 128 Q: 32 CC for partial structure against native data = 28.67 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.443, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2722 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 593 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.311 2.047 0.281 0.802 1.000 0.647 CB 1.372 B: 13 24.339 1.975 0.582 0.920 1.000 0.750 CB 1.584 C: 16 17.488 1.886 0.783 0.818 0.933 0.667 CA 1.091 D: 36 31.748 1.951 0.642 0.889 0.971 0.800 CA 1.242 E: 15 25.261 2.218 0.560 0.840 1.000 0.643 CB 1.456 17 residues pruned to eliminate duplicates F: 14 23.322 1.907 0.651 0.922 1.000 0.615 CB 1.444 13 residues pruned to eliminate duplicates G: 11 18.862 2.115 0.239 0.924 0.900 0.800 CB 1.776 11 residues pruned to eliminate duplicates H: 18 22.848 2.075 0.667 0.785 0.882 0.647 CB 1.413 18 residues pruned to eliminate duplicates I: 33 42.074 2.059 0.807 0.929 0.969 0.781 CA 1.443 36 residues pruned to eliminate duplicates J: 19 24.107 2.089 0.780 0.905 0.889 0.722 CB 1.224 K: 15 28.644 2.207 0.732 0.873 1.000 0.857 CB 1.458 15 residues pruned to eliminate duplicates L: 11 13.566 2.000 0.377 0.887 0.800 0.600 CB 1.404 10 residues pruned to eliminate duplicates M: 20 25.807 2.100 0.517 0.886 0.947 0.737 CB 1.415 20 residues pruned to eliminate duplicates N: 12 18.310 1.969 0.734 0.897 0.909 0.818 CB 1.272 16 residues pruned to eliminate duplicates O: 14 20.946 1.872 0.739 0.865 0.846 0.692 C 1.545 14 residues pruned to eliminate duplicates P: 13 8.470 1.841 0.000 0.845 1.000 0.750 CA 0.988 Q: 11 16.055 2.066 0.404 0.879 1.000 0.900 CB 1.269 R: 34 35.874 2.068 0.587 0.892 1.000 0.727 CB 1.367 34 residues pruned to eliminate duplicates S: 15 26.148 2.093 0.992 0.896 1.000 0.786 CA 1.200 15 residues pruned to eliminate duplicates T: 22 26.321 1.932 0.827 0.837 0.905 0.762 CB 1.345 21 residues pruned to eliminate duplicates U: 17 21.043 2.114 0.295 0.861 1.000 0.750 CA 1.412 16 residues pruned to eliminate duplicates V: 11 23.118 1.975 0.776 0.914 1.000 0.700 CB 1.475 W: 10 12.857 2.001 0.242 0.896 1.000 0.667 CA 1.235 11 residues pruned to eliminate duplicates X: 12 14.672 1.850 0.374 0.884 0.818 0.545 CB 1.538 12 residues pruned to eliminate duplicates Y: 34 37.220 2.052 0.632 0.909 0.939 0.667 CB 1.461 34 residues pruned to eliminate duplicates Z: 42 42.214 2.026 0.811 0.897 1.000 0.585 CB 1.286 42 residues pruned to eliminate duplicates Z: 15 21.852 1.865 0.877 0.884 0.929 0.714 CB 1.298 Z: 17 19.357 1.841 0.823 0.838 0.938 0.750 CA 1.150 16 residues pruned to eliminate duplicates Z: 17 28.306 2.217 0.584 0.742 1.000 0.562 CA 1.623 17 residues pruned to eliminate duplicates Z: 21 21.137 1.913 0.602 0.841 0.950 0.700 CB 1.211 21 residues pruned to eliminate duplicates Z: 47 44.015 2.027 0.621 0.903 1.000 0.804 CB 1.408 47 residues pruned to eliminate duplicates Z: 13 20.641 1.847 0.691 0.851 1.000 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 33 30.027 2.049 0.648 0.895 0.938 0.562 CB 1.202 33 residues pruned to eliminate duplicates Z: 12 16.144 1.864 0.534 0.881 1.000 0.545 CA 1.232 13 residues pruned to eliminate duplicates Z: 13 19.641 1.918 0.420 0.903 1.000 0.917 CA 1.484 13 residues pruned to eliminate duplicates Z: 12 15.289 2.058 0.122 0.878 0.909 0.727 CA 1.593 12 residues pruned to eliminate duplicates Z: 14 30.171 2.154 1.157 0.900 0.923 0.692 CA 1.393 14 residues pruned to eliminate duplicates Z: 10 17.656 2.137 0.364 0.878 0.889 0.667 CB 1.648 10 residues pruned to eliminate duplicates Z: 9 9.029 1.969 0.422 0.580 0.875 0.750 CA 1.207 Z: 12 13.688 1.929 0.169 0.896 1.000 1.000 CB 1.311 12 residues pruned to eliminate duplicates Z: 18 8.938 1.828 0.611 0.292 0.765 0.353 CB 1.215 Z: 10 14.734 2.262 0.171 0.924 1.000 1.000 CA 1.302 10 residues pruned to eliminate duplicates Z: 16 32.631 2.032 1.252 0.919 1.000 0.800 CA 1.298 16 residues pruned to eliminate duplicates Z: 8 5.409 1.636 0.525 0.464 0.714 0.429 N 1.190 Z: 13 4.818 1.563 0.258 0.293 0.917 0.333 CB 0.974 Z: 15 14.457 1.852 0.584 0.831 0.929 0.643 CB 1.065 15 residues pruned to eliminate duplicates Z: 12 14.740 2.051 0.177 0.922 0.909 0.909 CA 1.425 12 residues pruned to eliminate duplicates Z: 13 17.569 1.847 0.892 0.833 1.000 0.750 CA 1.089 12 residues pruned to eliminate duplicates Z: 13 7.131 1.712 0.651 0.300 0.917 0.417 N 0.993 Z: 15 26.371 2.026 1.142 0.920 0.929 0.857 CA 1.232 15 residues pruned to eliminate duplicates Z: 13 17.106 1.686 1.029 0.802 0.917 0.333 N 1.209 13 residues pruned to eliminate duplicates Z: 33 35.473 2.009 0.593 0.917 0.938 0.844 CA 1.475 33 residues pruned to eliminate duplicates Z: 12 18.199 1.851 0.557 0.892 1.000 0.636 CB 1.368 10 residues pruned to eliminate duplicates Z: 11 15.930 2.046 0.345 0.871 1.000 1.000 CB 1.335 13 residues pruned to eliminate duplicates Z: 13 17.555 1.929 0.810 0.783 0.833 0.500 CB 1.357 13 residues pruned to eliminate duplicates Z: 13 17.596 1.927 0.783 0.822 1.000 0.833 CA 1.118 13 residues pruned to eliminate duplicates Z: 6 7.921 1.803 0.896 0.645 1.000 0.600 CB 0.905 Z: 16 20.689 1.921 0.752 0.858 0.867 0.733 CA 1.348 16 residues pruned to eliminate duplicates Z: 15 31.034 2.027 1.278 0.925 1.000 0.857 CA 1.261 15 residues pruned to eliminate duplicates Z: 9 9.903 1.714 0.595 0.636 0.875 0.875 CB 1.289 Z: 31 23.653 1.834 0.516 0.667 1.000 0.700 CB 1.331 Z: 12 20.178 1.969 0.550 0.905 1.000 0.909 CB 1.419 11 residues pruned to eliminate duplicates Z: 14 37.086 2.143 1.279 0.922 1.000 0.846 CA 1.481 14 residues pruned to eliminate duplicates Z: 11 11.904 1.930 -0.153 0.888 1.000 0.900 CA 1.658 11 residues pruned to eliminate duplicates Z: 17 18.665 1.834 0.711 0.800 1.000 0.562 CA 1.144 17 residues pruned to eliminate duplicates Z: 17 19.788 2.064 0.620 0.853 0.875 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 12 9.397 1.863 0.252 0.394 0.909 0.545 CB 1.494 Z: 17 18.931 1.825 0.717 0.831 0.938 0.750 CA 1.211 17 residues pruned to eliminate duplicates Z: 19 35.863 2.124 1.277 0.918 0.944 0.611 CB 1.305 20 residues pruned to eliminate duplicates Z: 9 15.010 2.097 0.489 0.858 1.000 0.625 CA 1.252 9 residues pruned to eliminate duplicates Z: 6 10.493 1.839 0.859 0.585 1.000 0.600 CB 1.265 8 residues pruned to eliminate duplicates Z: 10 20.234 2.057 0.690 0.906 1.000 0.778 CB 1.380 10 residues pruned to eliminate duplicates Z: 17 23.041 1.835 0.573 0.919 1.000 0.938 CB 1.407 15 residues pruned to eliminate duplicates Z: 14 18.573 2.028 0.914 0.921 0.923 0.769 CB 1.012 14 residues pruned to eliminate duplicates Z: 12 8.157 1.645 0.757 0.429 0.727 0.455 O 1.259 7 residues pruned to eliminate duplicates Z: 15 31.523 2.070 0.764 0.919 1.000 0.929 CA 1.625 15 residues pruned to eliminate duplicates Z: 24 19.348 1.852 0.441 0.656 0.913 0.783 CA 1.432 11 residues pruned to eliminate duplicates Z: 22 22.285 1.960 0.694 0.851 0.905 0.667 CB 1.198 22 residues pruned to eliminate duplicates Z: 10 12.170 1.748 0.464 0.684 1.000 0.556 CA 1.340 Z: 12 7.384 1.497 0.153 0.747 0.909 0.636 CA 1.138 12 residues pruned to eliminate duplicates Z: 13 17.243 1.896 0.742 0.880 1.000 0.667 CA 1.093 13 residues pruned to eliminate duplicates Z: 17 4.892 1.621 0.122 0.338 0.750 0.312 CA 1.071 Z: 16 17.451 1.945 0.566 0.903 0.933 0.800 CB 1.130 16 residues pruned to eliminate duplicates Z: 49 45.438 2.035 0.772 0.885 1.000 0.750 CA 1.313 49 residues pruned to eliminate duplicates Z: 13 24.318 1.952 0.616 0.912 1.000 0.583 CB 1.576 13 residues pruned to eliminate duplicates Z: 28 21.602 1.865 0.379 0.728 1.000 0.815 CB 1.316 28 residues pruned to eliminate duplicates Z: 41 28.579 1.910 0.412 0.746 0.950 0.850 CB 1.415 42 residues pruned to eliminate duplicates Z: 43 24.666 1.851 0.283 0.693 0.952 0.810 CB 1.410 43 residues pruned to eliminate duplicates Z: 16 27.450 1.997 1.239 0.899 1.000 0.733 CA 1.133 16 residues pruned to eliminate duplicates Z: 12 15.971 1.826 0.563 0.888 1.000 0.818 CB 1.216 Z: 9 11.070 1.916 0.486 0.534 1.000 0.750 CB 1.330 Z: 15 21.521 1.960 0.965 0.874 0.929 0.714 CA 1.171 15 residues pruned to eliminate duplicates Z: 46 41.723 2.035 0.646 0.889 0.978 0.822 CB 1.367 46 residues pruned to eliminate duplicates Z: 8 12.797 1.950 0.579 0.582 1.000 0.857 CB 1.452 8 residues pruned to eliminate duplicates Z: 17 18.956 1.734 0.636 0.891 1.000 0.875 CB 1.202 17 residues pruned to eliminate duplicates Z: 12 8.046 1.700 0.241 0.443 0.909 0.636 CA 1.342 12 residues pruned to eliminate duplicates Z: 14 27.279 1.995 0.973 0.944 1.000 0.846 CB 1.331 17 residues pruned to eliminate duplicates Z: 17 25.028 2.060 0.648 0.832 0.938 0.812 CB 1.475 17 residues pruned to eliminate duplicates Z: 14 16.634 1.746 0.477 0.885 1.000 0.923 CB 1.292 14 residues pruned to eliminate duplicates Z: 10 8.937 1.684 0.377 0.787 0.889 0.778 CA 1.124 10 residues pruned to eliminate duplicates Z: 10 11.100 1.672 0.733 0.488 1.000 0.444 CB 1.292 Z: 14 17.022 1.717 0.938 0.803 0.846 0.385 N 1.287 14 residues pruned to eliminate duplicates Z: 11 15.607 1.886 0.487 0.876 1.000 0.700 CA 1.279 11 residues pruned to eliminate duplicates Z: 15 16.016 1.814 0.567 0.890 1.000 0.929 CB 1.084 15 residues pruned to eliminate duplicates Z: 14 24.897 1.983 0.995 0.919 1.000 0.769 CB 1.230 14 residues pruned to eliminate duplicates Z: 9 10.819 2.056 0.168 0.904 1.000 1.000 CA 1.135 9 residues pruned to eliminate duplicates Z: 10 7.308 1.801 0.235 0.396 1.000 0.667 CA 1.222 7 residues pruned to eliminate duplicates Z: 12 15.841 1.981 0.266 0.876 1.000 0.727 CB 1.385 12 residues pruned to eliminate duplicates Z: 12 15.792 1.887 0.433 0.855 0.909 0.636 N 1.430 12 residues pruned to eliminate duplicates Z: 17 14.426 1.800 0.646 0.632 0.875 0.688 CB 1.229 9 residues pruned to eliminate duplicates Z: 37 35.962 1.997 0.978 0.915 0.944 0.528 CB 1.136 37 residues pruned to eliminate duplicates Z: 9 11.105 1.766 0.273 0.760 1.000 0.875 CA 1.386 10 residues pruned to eliminate duplicates Z: 11 12.003 1.782 0.540 0.548 1.000 0.600 CA 1.319 13 residues pruned to eliminate duplicates Z: 15 14.653 1.930 0.568 0.695 0.857 0.643 CB 1.264 15 residues pruned to eliminate duplicates Z: 22 13.234 1.802 0.464 0.391 0.952 0.571 CB 1.290 22 residues pruned to eliminate duplicates Z: 10 10.906 1.930 0.651 0.678 0.889 0.889 CA 1.090 10 residues pruned to eliminate duplicates Z: 9 5.508 1.623 0.362 0.370 0.875 0.375 CB 1.157 10 residues pruned to eliminate duplicates Z: 15 24.424 1.902 0.931 0.909 1.000 0.786 CB 1.262 14 residues pruned to eliminate duplicates Z: 28 24.763 2.068 0.524 0.575 0.926 0.593 CB 1.519 30 residues pruned to eliminate duplicates Z: 11 15.731 2.073 0.421 0.853 0.900 0.900 CB 1.387 11 residues pruned to eliminate duplicates Z: 18 22.018 1.816 0.787 0.847 0.941 0.765 CB 1.298 17 residues pruned to eliminate duplicates Z: 12 11.867 1.760 0.778 0.511 0.909 0.636 CB 1.244 6 residues pruned to eliminate duplicates Z: 17 20.633 1.870 0.781 0.853 1.000 0.812 CA 1.144 17 residues pruned to eliminate duplicates Z: 13 12.509 1.884 0.441 0.530 0.917 0.750 CB 1.408 13 residues pruned to eliminate duplicates Z: 11 10.733 1.665 0.281 0.850 1.000 0.800 CB 1.179 Z: 15 29.665 2.061 1.339 0.902 0.857 0.714 CB 1.368 15 residues pruned to eliminate duplicates Z: 14 15.325 1.870 0.458 0.640 1.000 0.769 CB 1.368 14 residues pruned to eliminate duplicates Z: 15 15.258 1.828 0.412 0.895 1.000 0.857 CB 1.132 15 residues pruned to eliminate duplicates Z: 9 6.930 1.760 0.345 0.419 1.000 0.875 CB 1.127 Z: 8 8.939 1.610 0.530 0.813 1.000 0.857 CA 1.045 8 residues pruned to eliminate duplicates Z: 6 2.673 1.701 0.322 0.292 0.800 0.800 CB 0.839 Z: 10 12.541 1.973 0.194 0.889 1.000 0.889 CA 1.278 10 residues pruned to eliminate duplicates Z: 23 12.981 1.760 0.357 0.573 0.955 0.364 CA 1.132 17 residues pruned to eliminate duplicates Z: 8 7.161 1.726 0.201 0.586 0.857 0.429 CA 1.402 Z: 17 12.889 1.821 0.495 0.540 0.875 0.562 CB 1.301 17 residues pruned to eliminate duplicates Z: 18 13.197 1.854 0.259 0.439 1.000 0.765 CB 1.460 18 residues pruned to eliminate duplicates Z: 15 30.346 2.091 0.919 0.805 1.000 0.500 CB 1.548 18 residues pruned to eliminate duplicates Z: 9 14.004 1.840 0.998 0.880 1.000 0.625 CA 0.976 Z: 12 11.653 1.850 0.449 0.797 0.818 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 16.545 1.907 0.994 0.887 0.917 0.583 CB 0.988 13 residues pruned to eliminate duplicates Z: 17 30.006 2.102 0.673 0.909 1.000 0.812 CB 1.514 17 residues pruned to eliminate duplicates Z: 9 6.565 1.354 0.570 0.687 0.875 0.625 CB 1.052 Z: 12 12.738 1.785 0.741 0.866 0.909 0.818 CB 0.996 11 residues pruned to eliminate duplicates Z: 16 12.210 1.683 0.592 0.826 0.933 0.867 CB 0.951 16 residues pruned to eliminate duplicates Z: 11 18.913 2.215 0.498 0.911 0.900 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 9 5.520 1.742 0.297 0.519 0.750 0.750 N 1.130 Z: 11 10.056 1.668 0.732 0.436 0.900 0.500 CB 1.307 Z: 6 4.355 1.618 0.703 0.411 0.800 0.400 CB 0.970 Z: 12 14.679 1.766 0.317 0.913 1.000 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 12 15.862 1.961 0.472 0.790 0.909 0.455 CB 1.413 14 residues pruned to eliminate duplicates Z: 7 3.107 1.318 1.018 0.318 0.667 0.500 CA 0.874 Z: 12 18.002 1.976 0.415 0.915 1.000 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 28 29.163 2.030 0.598 0.576 0.963 0.556 CB 1.669 24 residues pruned to eliminate duplicates Z: 12 4.579 1.798 0.291 0.319 0.636 0.273 CB 1.140 12 residues pruned to eliminate duplicates Z: 13 8.681 1.701 0.455 0.417 0.750 0.583 CB 1.471 12 residues pruned to eliminate duplicates Z: 7 7.701 1.536 1.142 0.566 0.833 0.500 CB 1.076 Z: 8 4.840 1.598 0.507 0.492 0.857 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 10 7.624 1.708 0.191 0.838 0.778 0.444 CB 1.200 Z: 8 12.001 1.864 0.626 0.664 1.000 0.714 CA 1.286 8 residues pruned to eliminate duplicates Z: 8 15.785 1.904 0.877 0.868 1.000 0.857 CA 1.221 9 residues pruned to eliminate duplicates Z: 7 3.192 1.660 -0.227 0.506 1.000 0.500 CB 1.009 Z: 9 5.105 1.480 0.381 0.555 0.750 0.500 CB 1.117 Z: 14 5.463 1.534 0.702 0.401 0.692 0.385 N 0.930 9 residues pruned to eliminate duplicates Z: 12 11.342 1.796 0.566 0.496 1.000 0.727 CA 1.221 12 residues pruned to eliminate duplicates Z: 6 5.848 1.713 0.297 0.329 1.000 0.400 CA 1.419 6 residues pruned to eliminate duplicates Z: 10 12.063 1.710 1.002 0.883 0.889 0.778 CA 0.955 10 residues pruned to eliminate duplicates Z: 17 22.404 1.803 0.761 0.871 1.000 0.688 CB 1.287 17 residues pruned to eliminate duplicates Z: 14 18.030 1.869 0.614 0.927 0.923 0.692 CB 1.258 14 residues pruned to eliminate duplicates Z: 18 13.066 1.875 0.267 0.450 1.000 0.647 CA 1.405 11 residues pruned to eliminate duplicates Z: 13 7.577 1.684 0.487 0.434 0.833 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 13 13.001 1.736 0.577 0.844 1.000 0.583 CB 1.021 13 residues pruned to eliminate duplicates Z: 6 4.177 1.529 0.312 0.677 0.800 0.800 CB 0.989 Z: 13 17.370 1.984 0.230 0.769 1.000 0.750 CA 1.619 13 residues pruned to eliminate duplicates Z: 16 17.571 1.872 0.872 0.798 0.867 0.733 CA 1.151 16 residues pruned to eliminate duplicates Z: 8 7.813 1.546 0.568 0.573 1.000 1.000 CB 1.135 8 residues pruned to eliminate duplicates Z: 34 39.618 2.054 0.642 0.919 0.970 0.909 CB 1.486 34 residues pruned to eliminate duplicates Z: 13 9.137 1.690 0.560 0.435 0.833 0.667 CA 1.285 25 residues pruned to eliminate duplicates Z: 12 14.510 2.032 0.367 0.544 1.000 0.909 CA 1.509 13 residues pruned to eliminate duplicates Z: 23 22.721 2.058 0.508 0.613 0.909 0.591 CA 1.542 24 residues pruned to eliminate duplicates Z: 10 2.040 1.537 0.490 0.223 0.667 0.333 N 0.616 Z: 24 28.464 2.131 0.542 0.687 1.000 0.739 CB 1.522 24 residues pruned to eliminate duplicates Z: 10 11.303 1.668 0.358 0.857 1.000 1.000 CB 1.226 10 residues pruned to eliminate duplicates Z: 16 14.218 2.029 0.536 0.420 0.800 0.667 CB 1.601 16 residues pruned to eliminate duplicates Z: 8 11.533 1.746 0.832 0.765 1.000 0.571 CA 1.077 8 residues pruned to eliminate duplicates Z: 27 16.842 1.835 0.546 0.572 0.846 0.577 CA 1.284 21 residues pruned to eliminate duplicates Z: 34 22.018 1.877 0.411 0.657 0.970 0.727 CB 1.289 34 residues pruned to eliminate duplicates Z: 10 13.281 1.639 0.665 0.905 1.000 0.889 CB 1.155 11 residues pruned to eliminate duplicates Z: 20 24.062 1.993 0.668 0.885 0.947 0.842 CB 1.265 20 residues pruned to eliminate duplicates Z: 11 8.103 1.851 0.483 0.435 1.000 0.300 CB 0.998 13 residues pruned to eliminate duplicates Z: 13 11.469 1.948 0.422 0.611 0.833 0.833 CA 1.291 13 residues pruned to eliminate duplicates Z: 12 15.546 1.991 0.531 0.756 0.909 0.455 CA 1.346 12 residues pruned to eliminate duplicates Z: 6 2.853 1.345 0.751 0.279 0.800 0.600 N 0.869 Z: 8 4.941 1.681 0.239 0.535 0.857 0.429 CA 1.010 8 residues pruned to eliminate duplicates Z: 15 27.674 1.930 1.285 0.892 0.929 0.643 CB 1.297 15 residues pruned to eliminate duplicates Z: 17 13.082 1.784 0.739 0.503 0.812 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 8 5.007 1.676 0.390 0.290 0.857 0.571 CB 1.200 Z: 7 7.333 1.570 0.775 0.334 1.000 0.667 CA 1.288 Z: 9 6.798 1.743 0.191 0.499 0.875 0.750 CB 1.324 9 residues pruned to eliminate duplicates Z: 17 12.422 1.913 0.303 0.457 0.938 0.688 CA 1.390 16 residues pruned to eliminate duplicates Z: 7 7.397 1.649 0.054 0.776 1.000 0.500 N 1.362 7 residues pruned to eliminate duplicates Z: 9 9.871 1.821 0.337 0.682 0.875 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 14 19.551 1.942 0.668 0.904 1.000 0.769 CA 1.192 14 residues pruned to eliminate duplicates Z: 14 10.955 1.819 0.268 0.726 0.846 0.538 CA 1.269 14 residues pruned to eliminate duplicates Z: 19 17.746 1.929 0.590 0.576 0.889 0.722 CA 1.427 19 residues pruned to eliminate duplicates Z: 31 23.447 1.858 0.825 0.607 0.900 0.700 CA 1.267 43 residues pruned to eliminate duplicates Z: 10 5.337 1.825 0.369 0.412 0.889 0.889 CB 0.878 11 residues pruned to eliminate duplicates Z: 15 18.422 1.927 0.830 0.843 0.929 0.714 CA 1.119 15 residues pruned to eliminate duplicates Z: 9 12.111 1.699 0.442 0.902 1.000 1.000 CA 1.247 9 residues pruned to eliminate duplicates Z: 11 8.198 1.618 0.247 0.642 0.900 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 5.203 1.609 0.454 0.410 1.000 0.556 CB 0.814 8 residues pruned to eliminate duplicates Z: 8 12.218 1.817 0.802 0.741 0.857 0.857 CA 1.326 8 residues pruned to eliminate duplicates Z: 42 33.695 1.923 0.598 0.844 0.951 0.756 CB 1.340 42 residues pruned to eliminate duplicates Z: 11 14.618 1.775 0.618 0.796 1.000 0.700 CA 1.242 11 residues pruned to eliminate duplicates Z: 49 48.939 2.043 0.935 0.906 0.917 0.688 CB 1.386 49 residues pruned to eliminate duplicates Z: 10 6.883 1.719 0.451 0.573 0.778 0.444 CA 1.102 10 residues pruned to eliminate duplicates Z: 10 11.940 1.705 0.383 0.889 0.889 0.778 CB 1.367 10 residues pruned to eliminate duplicates Z: 26 14.826 1.710 0.358 0.770 0.840 0.640 CB 1.198 23 residues pruned to eliminate duplicates Z: 17 17.654 1.760 0.638 0.896 1.000 0.688 CB 1.096 17 residues pruned to eliminate duplicates Z: 12 17.397 1.870 0.556 0.876 1.000 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 18 22.859 1.824 0.718 0.913 1.000 0.824 CB 1.252 18 residues pruned to eliminate duplicates Z: 7 6.265 1.624 0.243 0.632 1.000 0.833 CB 1.119 Z: 11 9.213 1.761 0.553 0.587 0.900 0.700 CB 1.089 Z: 6 3.351 1.371 0.371 0.502 0.800 0.600 N 0.994 Z: 9 16.114 1.861 0.951 0.881 1.000 0.750 CA 1.136 8 residues pruned to eliminate duplicates Z: 8 5.567 1.404 0.864 0.430 0.857 0.571 CA 1.009 Z: 11 11.332 1.902 0.110 0.885 0.900 0.800 CB 1.362 11 residues pruned to eliminate duplicates Z: 30 25.216 1.870 0.526 0.724 1.000 0.897 CB 1.341 30 residues pruned to eliminate duplicates Z: 7 2.559 1.267 0.517 0.511 0.667 0.500 CB 0.806 Z: 6 3.113 1.463 0.142 0.383 1.000 0.600 CB 0.944 Z: 13 19.448 1.993 0.962 0.829 0.917 0.333 CB 1.179 13 residues pruned to eliminate duplicates Z: 17 21.390 1.863 0.867 0.822 0.938 0.688 CA 1.241 17 residues pruned to eliminate duplicates Z: 15 9.892 1.866 0.459 0.432 0.857 0.571 CB 1.216 15 residues pruned to eliminate duplicates Z: 16 26.220 2.018 1.018 0.924 1.000 0.933 CA 1.168 16 residues pruned to eliminate duplicates Z: 24 14.941 1.813 0.475 0.649 0.913 0.739 CB 1.111 10 residues pruned to eliminate duplicates Z: 14 7.977 1.715 0.283 0.354 0.923 0.385 CB 1.276 14 residues pruned to eliminate duplicates Z: 6 5.211 1.819 -0.092 0.776 1.000 1.000 CB 1.106 9 residues pruned to eliminate duplicates Z: 11 15.591 2.033 0.447 0.597 1.000 0.900 CA 1.528 12 residues pruned to eliminate duplicates Z: 10 17.995 1.942 0.702 0.903 1.000 0.667 CA 1.294 10 residues pruned to eliminate duplicates Z: 18 12.244 1.774 0.491 0.502 0.941 0.647 CB 1.190 24 residues pruned to eliminate duplicates Z: 6 2.799 1.642 -0.090 0.546 0.800 0.600 CB 1.002 Z: 16 16.788 1.790 0.763 0.810 0.867 0.867 CB 1.210 14 residues pruned to eliminate duplicates Z: 41 22.645 1.862 0.339 0.669 0.975 0.775 CB 1.260 41 residues pruned to eliminate duplicates Z: 13 15.752 1.808 0.477 0.850 1.000 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 11 4.086 1.574 0.100 0.441 1.000 0.800 CB 0.793 Z: 11 7.904 1.644 0.659 0.735 0.700 0.600 CA 1.060 11 residues pruned to eliminate duplicates Z: 18 14.544 1.819 0.588 0.461 0.941 0.412 CA 1.350 18 residues pruned to eliminate duplicates Z: 10 10.015 1.790 0.302 0.819 0.778 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 20 17.833 1.868 0.564 0.676 0.947 0.842 CB 1.257 25 residues pruned to eliminate duplicates Z: 28 17.255 1.832 0.316 0.633 0.889 0.741 CA 1.367 28 residues pruned to eliminate duplicates Z: 9 6.652 1.711 0.382 0.579 1.000 0.750 CB 0.921 6 residues pruned to eliminate duplicates Z: 15 28.929 2.025 0.946 0.902 1.000 0.857 CA 1.399 15 residues pruned to eliminate duplicates Z: 7 6.092 1.561 0.431 0.677 0.833 0.667 N 1.135 7 residues pruned to eliminate duplicates Z: 34 34.504 2.056 0.671 0.897 0.939 0.606 CB 1.332 34 residues pruned to eliminate duplicates Z: 12 19.425 1.973 0.818 0.865 1.000 0.455 CA 1.196 12 residues pruned to eliminate duplicates Z: 13 5.998 1.600 0.452 0.364 0.750 0.250 CB 1.150 13 residues pruned to eliminate duplicates Z: 11 15.663 1.858 0.600 0.891 1.000 0.900 CB 1.198 11 residues pruned to eliminate duplicates 7 0.821 1.473 0.404 0.452 0.667 0.500 CB 0.255 ? Z: 13 12.931 1.799 0.415 0.901 1.000 0.667 CA 1.046 13 residues pruned to eliminate duplicates Z: 11 7.198 1.350 0.423 0.726 1.000 0.700 CB 0.966 8 residues pruned to eliminate duplicates Z: 13 20.342 1.909 1.021 0.871 0.917 0.250 CA 1.211 13 residues pruned to eliminate duplicates Z: 16 15.405 1.738 0.644 0.864 0.933 0.733 CB 1.094 16 residues pruned to eliminate duplicates Z: 14 13.227 1.873 0.262 0.904 0.923 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 6 5.515 1.645 0.508 0.742 0.800 0.800 CB 1.001 6 residues pruned to eliminate duplicates Z: 7 2.921 1.634 0.380 0.455 0.833 0.667 CB 0.664 Z: 16 23.333 1.950 0.809 0.889 1.000 0.933 CA 1.230 16 residues pruned to eliminate duplicates Z: 37 41.741 2.032 0.858 0.909 0.972 0.722 CB 1.346 37 residues pruned to eliminate duplicates Z: 7 9.881 1.690 0.983 0.386 1.000 0.833 CB 1.359 Z: 9 8.515 1.806 0.430 0.765 1.000 0.875 CA 0.921 8 residues pruned to eliminate duplicates Z: 7 2.209 1.521 0.179 0.259 0.667 0.500 CB 0.994 Z: 11 8.724 1.769 0.189 0.476 1.000 0.700 CA 1.345 8 residues pruned to eliminate duplicates Z: 7 3.793 1.734 -0.008 0.651 1.000 0.667 CB 0.782 7 residues pruned to eliminate duplicates Z: 8 11.034 1.700 0.758 0.737 1.000 1.000 CB 1.128 Z: 15 16.776 1.748 0.782 0.873 0.929 0.714 CB 1.129 15 residues pruned to eliminate duplicates Z: 9 7.443 1.458 0.873 0.387 0.875 0.500 C 1.241 Z: 21 16.661 1.718 0.542 0.850 0.900 0.700 CB 1.158 21 residues pruned to eliminate duplicates Z: 25 18.028 1.896 0.709 0.538 0.792 0.542 CA 1.383 46 residues pruned to eliminate duplicates Z: 12 16.598 1.850 0.744 0.902 0.818 0.818 CA 1.352 12 residues pruned to eliminate duplicates Z: 6 3.661 1.418 0.287 0.421 1.000 0.600 CB 0.973 Z: 7 4.430 1.492 0.055 0.590 1.000 0.667 CB 1.054 Z: 7 6.238 1.386 0.539 0.511 1.000 0.833 CB 1.180 7 residues pruned to eliminate duplicates Z: 13 13.113 1.936 0.350 0.540 1.000 0.667 CA 1.393 12 residues pruned to eliminate duplicates Z: 19 13.683 1.851 0.449 0.469 0.889 0.667 CB 1.396 19 residues pruned to eliminate duplicates Z: 10 8.141 1.726 0.485 0.527 0.889 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 9 8.227 1.618 0.623 0.516 0.875 0.375 O 1.245 9 residues pruned to eliminate duplicates Z: 16 18.444 1.801 0.674 0.935 0.933 0.933 CB 1.179 16 residues pruned to eliminate duplicates Z: 13 15.289 1.916 0.559 0.818 0.917 0.750 CA 1.223 13 residues pruned to eliminate duplicates Z: 9 6.038 1.600 0.197 0.502 0.875 0.750 CB 1.271 6 residues pruned to eliminate duplicates Z: 12 11.743 1.801 0.695 0.458 0.818 0.545 CB 1.480 Z: 12 19.684 2.044 0.500 0.894 0.909 0.273 CB 1.528 12 residues pruned to eliminate duplicates Z: 8 15.123 1.893 0.677 0.810 1.000 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 11 13.390 1.849 0.240 0.882 1.000 0.800 CA 1.336 11 residues pruned to eliminate duplicates Z: 16 25.960 2.128 0.838 0.857 1.000 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 20 20.280 1.861 0.702 0.625 0.895 0.632 CA 1.459 27 residues pruned to eliminate duplicates Z: 14 26.456 1.939 0.937 0.935 1.000 0.923 CB 1.361 14 residues pruned to eliminate duplicates Z: 45 20.075 1.794 0.372 0.583 0.932 0.659 CB 1.218 45 residues pruned to eliminate duplicates 6 0.759 1.023 0.196 0.300 0.800 0.600 CB 0.434 ? Z: 6 3.551 1.529 0.616 0.771 1.000 0.800 CB 0.506 Z: 11 13.784 1.846 0.715 0.910 0.900 0.800 CB 1.086 11 residues pruned to eliminate duplicates Z: 6 4.832 1.493 0.394 0.637 1.000 0.600 N 0.914 Z: 10 3.931 1.507 0.243 0.313 0.889 0.444 CB 0.968 10 residues pruned to eliminate duplicates Z: 6 3.720 1.333 0.854 0.294 0.800 0.400 CB 1.060 Z: 12 7.878 1.654 0.363 0.533 0.909 0.636 CB 1.122 12 residues pruned to eliminate duplicates Z: 6 7.225 1.393 0.873 0.748 1.000 0.400 CB 0.992 6 1.969 1.233 0.056 0.721 0.800 0.600 CB 0.692 ? Z: 12 10.036 1.745 0.405 0.868 0.909 0.727 CA 0.993 12 residues pruned to eliminate duplicates Z: 8 3.486 1.622 0.569 0.211 0.714 0.286 CB 1.019 8 residues pruned to eliminate duplicates Z: 16 13.210 1.655 0.433 0.699 0.867 0.667 CA 1.383 16 residues pruned to eliminate duplicates Z: 12 9.862 1.633 0.025 0.816 1.000 0.545 CB 1.350 12 residues pruned to eliminate duplicates Z: 7 2.043 1.261 0.836 0.303 0.833 0.500 CB 0.538 Z: 6 2.816 1.505 0.502 0.483 0.600 0.600 N 0.944 Z: 15 19.736 1.799 1.114 0.818 0.929 0.643 CA 1.133 15 residues pruned to eliminate duplicates Z: 9 12.813 1.703 0.581 0.879 1.000 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 12.543 1.728 0.716 0.892 1.000 1.000 N 1.148 Z: 8 2.181 1.437 0.675 0.145 0.714 0.286 CB 0.743 Z: 6 2.021 1.026 1.037 0.437 0.600 0.200 N 0.769 Z: 8 8.630 1.876 -0.021 0.823 1.000 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 4.723 1.596 0.246 0.474 0.833 0.667 N 1.195 Z: 13 16.848 1.879 0.719 0.858 1.000 0.750 CA 1.108 13 residues pruned to eliminate duplicates Z: 7 5.947 1.698 0.285 0.797 0.833 0.500 CA 1.029 7 residues pruned to eliminate duplicates Z: 8 3.043 1.509 0.520 0.320 0.571 0.286 CB 1.069 Z: 8 5.123 1.568 0.043 0.619 1.000 0.857 C 1.058 7 residues pruned to eliminate duplicates Z: 11 10.042 1.748 0.364 0.801 0.800 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 4.539 1.616 0.121 0.829 0.833 0.667 CB 0.924 Z: 25 13.472 1.810 0.464 0.464 0.875 0.458 CB 1.230 25 residues pruned to eliminate duplicates Z: 10 12.503 1.639 0.570 0.903 1.000 1.000 CB 1.155 9 residues pruned to eliminate duplicates Z: 18 16.139 2.021 0.663 0.579 0.941 0.588 CA 1.147 18 residues pruned to eliminate duplicates Z: 13 4.094 1.467 0.169 0.378 0.917 0.667 CB 0.857 13 residues pruned to eliminate duplicates Z: 7 8.821 1.617 0.611 0.682 1.000 0.833 CB 1.170 Z: 6 3.687 1.240 0.267 0.839 0.800 0.800 CB 0.979 7 residues pruned to eliminate duplicates Z: 6 3.713 1.311 1.024 0.678 1.000 0.600 CB 0.531 Z: 9 13.311 1.826 0.810 0.911 0.875 0.750 CA 1.154 9 residues pruned to eliminate duplicates Z: 14 18.549 1.684 0.646 0.897 1.000 0.846 CB 1.329 12 residues pruned to eliminate duplicates Z: 7 3.196 1.375 0.313 0.558 0.833 0.667 CA 0.819 7 residues pruned to eliminate duplicates Z: 20 10.847 1.855 0.339 0.447 0.842 0.316 CB 1.257 27 residues pruned to eliminate duplicates Z: 11 4.809 1.627 0.322 0.435 0.900 0.500 N 0.840 Z: 15 17.034 1.733 0.618 0.863 0.929 0.929 CB 1.282 15 residues pruned to eliminate duplicates Z: 12 10.797 1.685 0.219 0.743 0.909 0.636 CB 1.402 12 residues pruned to eliminate duplicates Z: 16 14.162 1.906 0.449 0.562 0.933 0.533 CA 1.336 16 residues pruned to eliminate duplicates Z: 6 4.276 1.502 0.473 0.542 0.800 0.600 CA 1.037 6 residues pruned to eliminate duplicates Z: 20 13.557 1.740 0.527 0.511 0.842 0.684 CB 1.375 20 residues pruned to eliminate duplicates Z: 20 16.395 1.807 0.603 0.649 0.895 0.579 CA 1.263 20 residues pruned to eliminate duplicates 6 1.568 1.164 0.213 0.125 1.000 0.400 CB 0.795 ? Z: 6 2.492 1.129 0.603 0.755 0.800 0.600 CB 0.613 Z: 42 29.410 1.907 0.363 0.705 1.000 0.805 CB 1.466 42 residues pruned to eliminate duplicates Z: 15 27.655 2.050 1.006 0.839 0.929 0.643 CB 1.446 15 residues pruned to eliminate duplicates Z: 7 3.963 1.620 -0.155 0.515 1.000 1.000 CB 1.165 7 residues pruned to eliminate duplicates Z: 19 10.771 1.862 0.370 0.398 0.889 0.500 CA 1.247 19 residues pruned to eliminate duplicates 7 1.263 1.575 0.095 0.497 1.000 0.667 CB 0.300 ? Z: 25 19.774 1.772 0.557 0.609 1.000 0.750 CA 1.319 24 residues pruned to eliminate duplicates Z: 17 18.216 2.056 0.618 0.861 0.938 0.562 CB 1.073 17 residues pruned to eliminate duplicates Z: 14 13.185 1.909 0.679 0.416 0.846 0.692 CA 1.471 14 residues pruned to eliminate duplicates Z: 10 3.266 1.448 0.174 0.279 0.667 0.333 O 1.233 Z: 24 11.212 1.799 0.408 0.390 0.870 0.652 CB 1.192 24 residues pruned to eliminate duplicates 6 1.866 1.248 0.566 0.592 0.600 0.200 O 0.652 ? Z: 11 9.500 1.725 0.254 0.518 1.000 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 11 22.045 2.135 0.609 0.924 1.000 0.900 CB 1.425 11 residues pruned to eliminate duplicates Z: 7 3.781 1.282 0.313 0.698 0.833 0.667 O 0.918 7 residues pruned to eliminate duplicates Z: 7 5.761 1.492 0.470 0.845 1.000 0.833 CB 0.797 5 residues pruned to eliminate duplicates Z: 11 14.608 1.852 0.370 0.801 1.000 0.800 CA 1.399 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 14.826 1.858 0.634 0.552 1.000 0.889 CB 1.547 10 residues pruned to eliminate duplicates Z: 6 2.796 1.281 0.860 0.456 1.000 0.400 CA 0.549 6 residues pruned to eliminate duplicates Z: 11 12.118 1.856 0.673 0.416 0.900 0.600 CA 1.496 11 residues pruned to eliminate duplicates Z: 10 14.234 1.914 0.864 0.455 0.889 0.667 CA 1.565 10 residues pruned to eliminate duplicates Z: 11 10.640 1.827 0.406 0.462 0.900 0.600 CA 1.513 11 residues pruned to eliminate duplicates Z: 13 9.636 1.759 0.450 0.520 0.750 0.583 CA 1.426 13 residues pruned to eliminate duplicates Z: 10 12.799 1.919 0.418 0.492 1.000 0.667 CB 1.580 10 residues pruned to eliminate duplicates Z: 6 3.490 1.271 0.623 0.383 1.000 0.800 N 0.856 6 residues pruned to eliminate duplicates Z: 11 13.198 1.627 0.813 0.553 1.000 0.400 CB 1.343 10 residues pruned to eliminate duplicates Z: 6 2.820 1.402 0.109 0.468 1.000 0.800 N 0.838 6 residues pruned to eliminate duplicates Z: 16 13.297 1.896 0.451 0.528 0.933 0.800 CB 1.301 16 residues pruned to eliminate duplicates Z: 34 23.022 1.857 0.487 0.685 1.000 0.879 CB 1.225 34 residues pruned to eliminate duplicates Z: 42 26.191 1.889 0.378 0.711 0.927 0.829 CB 1.401 42 residues pruned to eliminate duplicates Z: 43 27.052 1.860 0.399 0.699 0.952 0.762 CA 1.406 43 residues pruned to eliminate duplicates Z: 32 21.366 1.832 0.446 0.683 1.000 0.774 CB 1.224 32 residues pruned to eliminate duplicates Z: 40 24.563 1.809 0.442 0.642 0.974 0.744 CB 1.355 40 residues pruned to eliminate duplicates Z: 42 27.308 1.888 0.346 0.721 0.951 0.829 CA 1.444 42 residues pruned to eliminate duplicates Z: 32 21.087 1.827 0.360 0.648 0.968 0.710 CB 1.372 32 residues pruned to eliminate duplicates Z: 44 30.335 1.890 0.455 0.707 0.977 0.791 CB 1.427 44 residues pruned to eliminate duplicates Z: 17 17.163 1.853 0.507 0.811 1.000 0.875 CB 1.172 17 residues pruned to eliminate duplicates Z: 32 23.180 1.839 0.531 0.672 0.935 0.742 CB 1.348 33 residues pruned to eliminate duplicates Z: 18 13.686 1.660 0.454 0.915 0.941 0.941 CB 1.033 18 residues pruned to eliminate duplicates Z: 35 21.999 1.727 0.560 0.626 1.000 0.882 CB 1.243 35 residues pruned to eliminate duplicates Z: 32 22.476 1.814 0.544 0.658 0.968 0.742 CB 1.287 32 residues pruned to eliminate duplicates Z: 27 24.134 1.919 0.454 0.717 1.000 0.846 CB 1.394 27 residues pruned to eliminate duplicates Z: 30 24.205 1.859 0.422 0.709 1.000 0.793 CB 1.407 30 residues pruned to eliminate duplicates Z: 14 14.891 1.900 0.348 0.919 0.923 0.692 CB 1.231 14 residues pruned to eliminate duplicates Z: 42 26.084 1.867 0.457 0.684 0.927 0.707 CB 1.365 42 residues pruned to eliminate duplicates Z: 51 31.760 1.894 0.491 0.642 0.960 0.720 CB 1.451 82 residues pruned to eliminate duplicates Z: 14 17.868 1.854 0.600 0.901 0.923 0.769 CB 1.292 14 residues pruned to eliminate duplicates Z: 34 20.386 1.836 0.447 0.622 0.970 0.667 CB 1.228 34 residues pruned to eliminate duplicates Z: 30 21.238 1.858 0.498 0.687 0.931 0.621 CB 1.282 30 residues pruned to eliminate duplicates Z: 8 11.233 2.001 0.600 0.575 1.000 1.000 CB 1.234 8 residues pruned to eliminate duplicates Z: 6 4.583 1.584 0.293 0.478 0.800 0.800 O 1.280 6 residues pruned to eliminate duplicates Z: 8 7.203 1.882 0.620 0.401 0.857 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 10.763 2.153 0.403 0.491 1.000 0.667 CB 1.467 8 residues pruned to eliminate duplicates Z: 9 6.668 1.566 0.576 0.394 0.875 0.500 CB 1.221 Z: 17 9.929 1.834 0.471 0.288 0.938 0.625 CB 1.245 13 residues pruned to eliminate duplicates Z: 6 4.461 1.806 0.366 0.319 0.800 0.400 CA 1.234 6 residues pruned to eliminate duplicates Z: 17 9.599 1.860 0.442 0.347 0.812 0.438 CB 1.300 17 residues pruned to eliminate duplicates Z: 13 9.741 1.950 0.586 0.375 0.750 0.333 CB 1.386 13 residues pruned to eliminate duplicates Z: 16 10.162 1.793 0.370 0.371 0.933 0.533 CB 1.314 17 residues pruned to eliminate duplicates Z: 6 4.173 1.424 0.868 0.402 0.800 0.400 CA 0.972 6 residues pruned to eliminate duplicates Z: 15 10.784 1.935 0.354 0.387 0.857 0.429 CB 1.447 14 residues pruned to eliminate duplicates Z: 11 11.680 1.653 0.566 0.860 0.800 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 8 9.105 1.687 0.588 0.737 0.857 0.286 N 1.211 8 residues pruned to eliminate duplicates Z: 9 8.904 1.664 0.585 0.628 1.000 0.375 N 1.059 9 residues pruned to eliminate duplicates Z: 9 11.300 1.736 0.478 0.688 1.000 0.375 CA 1.311 9 residues pruned to eliminate duplicates Z: 13 6.626 1.602 0.373 0.719 0.667 0.500 CB 1.070 13 residues pruned to eliminate duplicates Z: 13 11.544 1.640 0.450 0.721 0.917 0.583 CB 1.252 13 residues pruned to eliminate duplicates Z: 13 11.159 1.561 0.626 0.732 0.917 0.583 CB 1.124 13 residues pruned to eliminate duplicates Z: 14 8.083 1.496 0.393 0.678 0.846 0.385 CA 1.079 14 residues pruned to eliminate duplicates Z: 14 14.869 1.924 0.346 0.718 0.923 0.538 CB 1.417 14 residues pruned to eliminate duplicates Z: 11 15.687 2.127 0.048 0.820 1.000 0.800 CB 1.685 11 residues pruned to eliminate duplicates Z: 10 13.613 2.171 0.100 0.875 0.889 0.889 CA 1.555 10 residues pruned to eliminate duplicates Z: 12 16.728 2.013 0.301 0.768 0.909 0.636 CB 1.671 12 residues pruned to eliminate duplicates Z: 44 26.983 1.899 0.494 0.706 0.884 0.767 CB 1.361 44 residues pruned to eliminate duplicates Z: 12 14.413 2.003 0.346 0.768 0.818 0.636 CB 1.554 12 residues pruned to eliminate duplicates Z: 12 25.578 2.047 0.521 0.909 1.000 0.727 CA 1.758 12 residues pruned to eliminate duplicates Z: 12 21.213 2.082 0.692 0.805 0.909 0.636 CA 1.530 12 residues pruned to eliminate duplicates Z: 12 24.469 2.084 0.454 0.879 1.000 0.636 CA 1.765 12 residues pruned to eliminate duplicates Z: 28 24.817 1.944 0.549 0.665 0.926 0.519 CB 1.471 28 residues pruned to eliminate duplicates Z: 12 21.907 2.029 0.705 0.834 0.909 0.455 CB 1.575 12 residues pruned to eliminate duplicates Z: 17 12.129 1.978 0.443 0.364 0.938 0.438 CA 1.310 17 residues pruned to eliminate duplicates 6 1.833 1.196 0.580 0.305 1.000 0.600 N 0.539 ? Z: 6 5.319 1.526 0.560 0.438 1.000 0.600 C 1.065 6 residues pruned to eliminate duplicates Z: 20 11.769 1.733 0.675 0.397 0.895 0.632 CA 1.159 19 residues pruned to eliminate duplicates Z: 6 4.092 1.669 0.733 0.212 0.800 0.400 CA 1.111 6 residues pruned to eliminate duplicates Z: 9 9.952 1.937 0.432 0.518 0.875 0.625 CA 1.424 9 residues pruned to eliminate duplicates Z: 16 19.526 1.871 0.690 0.770 0.933 0.667 CB 1.346 34 residues pruned to eliminate duplicates Z: 12 12.078 1.946 0.399 0.732 0.818 0.636 CB 1.327 12 residues pruned to eliminate duplicates Z: 19 23.439 1.960 0.683 0.667 1.000 0.389 CA 1.434 19 residues pruned to eliminate duplicates Z: 24 24.561 1.884 0.692 0.679 0.957 0.522 N 1.424 24 residues pruned to eliminate duplicates Z: 23 17.133 1.914 0.588 0.601 0.909 0.364 CA 1.200 23 residues pruned to eliminate duplicates Z: 32 19.187 1.814 0.628 0.555 0.871 0.516 CA 1.270 32 residues pruned to eliminate duplicates Z: 23 21.596 1.910 0.721 0.625 1.000 0.500 CA 1.246 23 residues pruned to eliminate duplicates Z: 34 20.307 1.858 0.533 0.612 0.848 0.667 CA 1.316 35 residues pruned to eliminate duplicates Z: 16 18.307 1.822 0.781 0.775 0.933 0.400 CB 1.224 16 residues pruned to eliminate duplicates Z: 24 22.907 1.934 0.599 0.641 0.957 0.522 CA 1.416 24 residues pruned to eliminate duplicates Z: 31 18.903 1.863 0.709 0.496 0.833 0.467 CA 1.306 31 residues pruned to eliminate duplicates Z: 31 19.513 1.891 0.475 0.568 0.900 0.500 CA 1.328 31 residues pruned to eliminate duplicates Z: 27 16.200 1.744 0.481 0.605 0.962 0.615 CA 1.157 27 residues pruned to eliminate duplicates Z: 23 20.664 1.929 0.542 0.623 0.955 0.500 CA 1.382 23 residues pruned to eliminate duplicates Z: 35 21.725 1.913 0.447 0.633 0.853 0.471 CA 1.393 35 residues pruned to eliminate duplicates Z: 34 20.901 1.801 0.572 0.600 0.909 0.606 CB 1.285 29 residues pruned to eliminate duplicates Z: 14 14.286 1.782 0.448 0.782 0.923 0.692 CA 1.298 18 residues pruned to eliminate duplicates Z: 12 20.064 1.893 0.795 0.844 1.000 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 10.390 1.796 0.363 0.727 0.909 0.636 CA 1.147 12 residues pruned to eliminate duplicates Z: 21 11.143 1.667 0.459 0.477 0.900 0.700 CB 1.165 21 residues pruned to eliminate duplicates Z: 13 12.764 1.831 0.597 0.682 0.833 0.583 CA 1.278 13 residues pruned to eliminate duplicates Z: 36 26.959 1.874 0.696 0.602 0.943 0.429 CA 1.379 36 residues pruned to eliminate duplicates Z: 14 13.224 1.748 0.735 0.695 0.923 0.692 CB 1.096 14 residues pruned to eliminate duplicates Z: 18 10.915 1.716 0.592 0.602 0.882 0.353 CB 0.996 18 residues pruned to eliminate duplicates Z: 21 10.873 1.778 0.829 0.511 0.650 0.150 CB 1.138 21 residues pruned to eliminate duplicates Z: 22 10.086 1.639 0.575 0.562 0.857 0.286 CB 0.936 19 residues pruned to eliminate duplicates Z: 12 9.750 1.791 0.512 0.865 0.818 0.364 CB 0.972 15 residues pruned to eliminate duplicates Z: 11 11.804 1.769 0.781 0.926 0.900 0.200 CB 0.924 11 residues pruned to eliminate duplicates Z: 8 12.587 1.916 1.012 0.849 0.857 0.571 CA 1.067 8 residues pruned to eliminate duplicates Z: 11 8.186 1.643 0.682 0.524 0.900 0.200 CA 1.016 11 residues pruned to eliminate duplicates Z: 9 12.060 1.801 0.914 0.855 0.875 0.250 CA 1.043 10 residues pruned to eliminate duplicates Z: 8 12.648 1.834 1.005 0.886 1.000 0.571 CA 0.938 8 residues pruned to eliminate duplicates Z: 8 12.530 1.899 0.957 0.875 0.857 0.286 CA 1.081 8 residues pruned to eliminate duplicates Z: 10 10.873 1.766 0.796 0.680 0.778 0.333 CA 1.245 10 residues pruned to eliminate duplicates Z: 11 12.423 1.638 0.975 0.844 0.900 0.300 CA 1.004 11 residues pruned to eliminate duplicates Z: 10 14.251 1.701 1.088 0.800 0.889 0.111 CA 1.158 8 residues pruned to eliminate duplicates Z: 9 15.392 1.697 1.143 0.849 1.000 0.125 CA 1.109 9 residues pruned to eliminate duplicates Z: 13 7.282 1.745 0.395 0.288 0.833 0.500 CB 1.314 12 residues pruned to eliminate duplicates Z: 6 5.697 1.398 0.800 0.434 1.000 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 10 8.315 1.803 0.346 0.493 0.889 0.556 CA 1.294 10 residues pruned to eliminate duplicates Z: 14 10.090 1.785 0.583 0.443 0.923 0.308 CB 1.138 13 residues pruned to eliminate duplicates Z: 14 9.273 1.878 0.250 0.696 0.923 0.769 CA 0.993 14 residues pruned to eliminate duplicates Z: 33 15.757 1.825 0.204 0.547 0.906 0.562 CA 1.337 33 residues pruned to eliminate duplicates Z: 23 11.613 1.805 0.367 0.515 0.818 0.545 CB 1.208 23 residues pruned to eliminate duplicates Z: 20 17.083 1.914 0.506 0.642 0.947 0.684 CA 1.257 22 residues pruned to eliminate duplicates Z: 13 15.982 1.953 0.527 0.767 0.917 0.667 CA 1.332 13 residues pruned to eliminate duplicates Z: 22 15.684 1.913 0.461 0.609 0.952 0.571 CA 1.160 22 residues pruned to eliminate duplicates Z: 20 14.316 1.942 0.377 0.610 0.895 0.737 CA 1.237 20 residues pruned to eliminate duplicates Z: 24 18.763 1.872 0.418 0.584 1.000 0.652 CB 1.359 24 residues pruned to eliminate duplicates Z: 24 16.432 1.853 0.434 0.572 0.957 0.478 CA 1.258 24 residues pruned to eliminate duplicates Z: 23 13.951 1.848 0.262 0.539 0.909 0.500 CA 1.350 23 residues pruned to eliminate duplicates Z: 25 13.882 1.843 0.338 0.509 0.917 0.458 CA 1.242 25 residues pruned to eliminate duplicates Z: 23 14.292 1.860 0.399 0.527 0.864 0.545 CA 1.321 23 residues pruned to eliminate duplicates Z: 23 13.048 1.879 0.388 0.501 0.909 0.364 CA 1.172 23 residues pruned to eliminate duplicates Z: 24 20.536 1.919 0.437 0.690 0.913 0.522 CA 1.429 27 residues pruned to eliminate duplicates Z: 11 12.298 1.794 0.279 0.759 1.000 0.500 CB 1.346 11 residues pruned to eliminate duplicates Z: 10 11.215 1.857 0.168 0.837 0.889 0.778 CB 1.450 10 residues pruned to eliminate duplicates Z: 11 6.674 1.792 0.228 0.465 0.700 0.500 CB 1.419 11 residues pruned to eliminate duplicates Z: 10 9.775 1.857 0.119 0.726 0.889 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 16 8.752 1.731 0.219 0.462 0.867 0.400 CA 1.284 16 residues pruned to eliminate duplicates Z: 10 14.270 1.859 0.551 0.744 1.000 0.667 CB 1.327 9 residues pruned to eliminate duplicates Z: 13 12.461 1.764 0.308 0.807 0.917 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 7 13.081 1.832 0.826 0.665 1.000 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 12 11.560 1.727 0.551 0.636 0.909 0.727 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 12.234 1.748 0.426 0.689 1.000 0.400 CB 1.305 11 residues pruned to eliminate duplicates Z: 12 14.233 1.724 0.570 0.713 1.000 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 9 3.069 1.635 0.373 0.320 0.750 0.500 CB 0.786 9 residues pruned to eliminate duplicates Z: 6 2.114 1.834 0.017 0.613 0.600 0.200 CA 0.759 6 residues pruned to eliminate duplicates 8 1.047 1.602 0.521 0.329 0.429 0.286 CA 0.457 ? Z: 6 3.530 1.667 0.716 0.514 0.800 0.600 CA 0.680 6 residues pruned to eliminate duplicates Z: 17 4.832 1.646 0.428 0.354 0.625 0.375 CA 0.962 19 residues pruned to eliminate duplicates Z: 11 6.166 1.517 0.448 0.713 0.800 0.400 CA 0.915 11 residues pruned to eliminate duplicates Z: 25 14.967 1.843 0.398 0.527 0.917 0.583 CB 1.260 25 residues pruned to eliminate duplicates Z: 8 3.846 1.582 0.190 0.624 1.000 0.571 CB 0.687 8 residues pruned to eliminate duplicates Z: 17 8.628 1.720 0.373 0.513 0.812 0.438 CA 1.110 17 residues pruned to eliminate duplicates Z: 16 6.827 1.723 0.265 0.516 0.733 0.467 CA 1.086 16 residues pruned to eliminate duplicates Z: 9 4.912 1.810 0.276 0.397 0.875 0.250 CB 0.958 9 residues pruned to eliminate duplicates Z: 17 13.719 1.933 0.418 0.475 0.938 0.625 CB 1.369 17 residues pruned to eliminate duplicates Z: 6 4.277 1.573 0.302 0.424 1.000 0.800 N 1.011 6 residues pruned to eliminate duplicates Z: 14 12.177 1.850 0.479 0.488 0.923 0.615 CA 1.354 14 residues pruned to eliminate duplicates Z: 12 11.096 1.904 0.492 0.545 1.000 0.636 CA 1.127 12 residues pruned to eliminate duplicates Z: 13 9.650 1.778 0.497 0.366 1.000 0.667 CA 1.208 13 residues pruned to eliminate duplicates Z: 14 13.109 1.874 0.468 0.488 0.923 0.692 CA 1.449 17 residues pruned to eliminate duplicates Z: 6 2.246 1.588 0.153 0.349 0.600 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 14 9.565 1.765 0.430 0.377 0.846 0.538 CB 1.416 14 residues pruned to eliminate duplicates Z: 16 12.038 1.945 0.259 0.569 0.933 0.667 CB 1.272 16 residues pruned to eliminate duplicates Z: 15 11.168 1.876 0.462 0.420 0.929 0.714 CB 1.274 15 residues pruned to eliminate duplicates Z: 14 9.426 1.871 0.479 0.353 0.923 0.538 CA 1.200 14 residues pruned to eliminate duplicates Z: 11 11.668 1.934 0.553 0.469 0.900 0.600 CB 1.409 11 residues pruned to eliminate duplicates Z: 18 13.237 1.983 0.351 0.530 0.941 0.765 CA 1.236 18 residues pruned to eliminate duplicates Z: 22 17.751 1.975 0.384 0.541 0.952 0.714 CA 1.429 22 residues pruned to eliminate duplicates Z: 18 6.855 1.853 0.093 0.417 0.941 0.647 CA 0.952 18 residues pruned to eliminate duplicates Z: 26 18.735 1.896 0.433 0.585 0.960 0.760 CA 1.324 26 residues pruned to eliminate duplicates Z: 21 11.164 1.861 0.215 0.515 0.950 0.700 CA 1.145 21 residues pruned to eliminate duplicates Z: 16 19.127 1.933 0.535 0.863 0.933 0.867 CB 1.309 16 residues pruned to eliminate duplicates Z: 27 21.539 1.868 0.705 0.615 0.885 0.500 CB 1.345 27 residues pruned to eliminate duplicates Z: 28 21.298 1.846 0.716 0.688 0.889 0.704 CB 1.226 28 residues pruned to eliminate duplicates Z: 26 18.824 1.870 0.629 0.570 0.920 0.640 CA 1.255 26 residues pruned to eliminate duplicates Z: 27 25.529 1.904 0.853 0.679 0.923 0.692 CB 1.303 27 residues pruned to eliminate duplicates Z: 26 17.942 1.818 0.743 0.584 0.880 0.520 CB 1.187 26 residues pruned to eliminate duplicates Z: 27 20.409 1.827 0.832 0.635 0.846 0.538 CB 1.245 27 residues pruned to eliminate duplicates Z: 26 14.940 1.684 0.758 0.605 0.840 0.360 CB 1.087 26 residues pruned to eliminate duplicates Z: 27 21.869 1.851 0.824 0.645 0.885 0.538 CB 1.254 27 residues pruned to eliminate duplicates Z: 17 19.767 1.815 0.951 0.792 0.938 0.500 CB 1.152 17 residues pruned to eliminate duplicates Z: 27 23.292 1.865 0.762 0.664 0.923 0.654 CB 1.293 27 residues pruned to eliminate duplicates Z: 33 19.820 1.768 0.683 0.623 0.844 0.625 CB 1.242 33 residues pruned to eliminate duplicates Z: 30 22.192 1.784 0.767 0.626 0.897 0.655 CB 1.294 30 residues pruned to eliminate duplicates Z: 14 11.829 1.848 0.346 0.564 0.923 0.462 CA 1.343 14 residues pruned to eliminate duplicates Z: 17 11.495 1.758 0.398 0.495 0.938 0.375 CA 1.254 17 residues pruned to eliminate duplicates Z: 17 16.100 1.858 0.573 0.496 0.938 0.438 CA 1.475 17 residues pruned to eliminate duplicates Z: 19 14.575 1.782 0.516 0.438 1.000 0.444 CB 1.355 19 residues pruned to eliminate duplicates Z: 13 10.934 1.696 0.412 0.629 1.000 0.667 N 1.167 13 residues pruned to eliminate duplicates Z: 17 14.040 1.823 0.350 0.527 1.000 0.625 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 15.133 1.878 0.467 0.508 0.938 0.438 CA 1.454 17 residues pruned to eliminate duplicates Z: 17 15.571 1.865 0.546 0.474 1.000 0.500 CA 1.386 17 residues pruned to eliminate duplicates Z: 13 9.754 1.832 0.483 0.525 0.750 0.333 N 1.348 13 residues pruned to eliminate duplicates Z: 29 11.828 1.678 0.616 0.354 0.786 0.357 CB 1.229 29 residues pruned to eliminate duplicates Z: 16 16.435 1.843 0.816 0.529 0.867 0.467 CB 1.422 16 residues pruned to eliminate duplicates Z: 17 15.337 1.768 0.836 0.466 1.000 0.562 CA 1.222 17 residues pruned to eliminate duplicates Z: 18 13.933 1.716 0.665 0.402 0.941 0.529 CB 1.393 18 residues pruned to eliminate duplicates Z: 42 19.887 1.763 0.683 0.432 0.902 0.317 CB 1.245 47 residues pruned to eliminate duplicates Z: 6 3.580 1.637 0.058 0.463 1.000 0.000 CB 0.960 6 residues pruned to eliminate duplicates Z: 27 21.815 1.930 0.755 0.585 0.923 0.615 CA 1.261 27 residues pruned to eliminate duplicates Z: 28 18.323 1.793 0.533 0.533 0.963 0.630 CA 1.289 28 residues pruned to eliminate duplicates Z: 32 21.454 1.895 0.632 0.541 0.903 0.516 CA 1.325 32 residues pruned to eliminate duplicates Z: 36 15.814 1.821 0.539 0.440 0.857 0.600 CA 1.185 39 residues pruned to eliminate duplicates Z: 7 2.157 1.555 0.839 0.438 1.000 1.000 CA 0.329 7 residues pruned to eliminate duplicates Z: 40 25.338 1.957 0.520 0.560 0.949 0.692 CA 1.357 31 residues pruned to eliminate duplicates Z: 6 3.308 1.749 0.502 0.208 1.000 0.400 CA 0.796 6 residues pruned to eliminate duplicates Z: 20 15.373 1.927 0.403 0.620 0.895 0.684 CA 1.302 20 residues pruned to eliminate duplicates Z: 45 31.194 2.022 0.506 0.614 0.977 0.705 CA 1.418 40 residues pruned to eliminate duplicates Z: 20 22.696 1.788 0.949 0.792 1.000 0.842 CA 1.157 20 residues pruned to eliminate duplicates Z: 23 18.465 1.836 0.660 0.687 0.955 0.864 CA 1.140 23 residues pruned to eliminate duplicates Z: 20 18.367 1.906 0.758 0.670 0.895 0.737 CA 1.202 20 residues pruned to eliminate duplicates Z: 19 23.943 1.947 0.939 0.675 0.944 0.778 CA 1.347 19 residues pruned to eliminate duplicates Z: 22 17.713 1.831 0.777 0.535 0.905 0.619 CA 1.269 22 residues pruned to eliminate duplicates Z: 21 21.672 1.926 0.803 0.605 0.950 0.650 CA 1.329 21 residues pruned to eliminate duplicates Z: 21 18.372 1.872 0.732 0.704 1.000 0.750 CA 1.052 21 residues pruned to eliminate duplicates Z: 27 19.548 1.751 0.857 0.621 1.000 0.692 CA 1.052 27 residues pruned to eliminate duplicates Z: 27 18.806 1.894 0.628 0.515 0.962 0.500 CA 1.226 27 residues pruned to eliminate duplicates Z: 31 18.836 1.798 0.687 0.551 1.000 0.533 CA 1.079 31 residues pruned to eliminate duplicates Z: 39 32.756 1.993 0.862 0.595 0.921 0.579 CB 1.419 39 residues pruned to eliminate duplicates Z: 23 20.953 1.909 0.797 0.596 0.909 0.500 CA 1.307 23 residues pruned to eliminate duplicates Z: 47 31.822 1.943 0.679 0.641 0.978 0.587 CA 1.288 47 residues pruned to eliminate duplicates Z: 18 16.526 1.824 0.734 0.753 1.000 0.471 CA 1.011 18 residues pruned to eliminate duplicates Z: 41 28.425 1.944 0.637 0.588 0.925 0.475 CB 1.403 41 residues pruned to eliminate duplicates Z: 25 19.773 2.027 0.371 0.612 0.917 0.708 CA 1.425 25 residues pruned to eliminate duplicates Z: 39 33.229 1.991 0.626 0.681 1.000 0.605 CB 1.411 39 residues pruned to eliminate duplicates Z: 21 13.678 1.923 0.435 0.446 0.900 0.500 CB 1.301 21 residues pruned to eliminate duplicates Z: 40 27.177 2.062 0.433 0.654 0.872 0.641 CA 1.464 73 residues pruned to eliminate duplicates Z: 12 15.675 1.917 0.328 0.857 1.000 0.818 CA 1.368 12 residues pruned to eliminate duplicates Z: 43 31.122 1.962 0.659 0.625 0.929 0.643 CA 1.412 43 residues pruned to eliminate duplicates Z: 20 17.173 2.007 0.346 0.466 1.000 0.579 CB 1.509 20 residues pruned to eliminate duplicates Z: 38 26.513 1.968 0.577 0.638 0.892 0.757 CA 1.385 38 residues pruned to eliminate duplicates Z: 36 23.778 1.996 0.503 0.618 0.857 0.571 CA 1.398 36 residues pruned to eliminate duplicates Z: 52 29.460 1.983 0.589 0.575 0.902 0.549 CA 1.351 52 residues pruned to eliminate duplicates Z: 41 22.069 1.963 0.481 0.547 0.875 0.575 CA 1.310 41 residues pruned to eliminate duplicates Z: 23 17.530 2.029 0.388 0.634 0.864 0.682 CA 1.356 23 residues pruned to eliminate duplicates Z: 46 34.414 2.005 0.673 0.626 0.933 0.600 CA 1.456 46 residues pruned to eliminate duplicates Z: 16 13.060 1.598 0.826 0.569 0.867 0.667 CB 1.247 16 residues pruned to eliminate duplicates Z: 26 16.925 1.861 0.558 0.479 0.920 0.480 CB 1.296 26 residues pruned to eliminate duplicates Z: 22 22.063 2.102 0.445 0.658 0.905 0.714 CB 1.513 22 residues pruned to eliminate duplicates Z: 25 22.632 2.058 0.484 0.630 0.875 0.667 CB 1.529 25 residues pruned to eliminate duplicates Z: 24 22.484 2.101 0.539 0.599 0.913 0.609 CB 1.445 24 residues pruned to eliminate duplicates Z: 12 18.092 2.041 0.604 0.603 1.000 0.727 CB 1.511 12 residues pruned to eliminate duplicates Z: 24 14.915 1.817 0.630 0.595 0.826 0.696 CB 1.161 24 residues pruned to eliminate duplicates Z: 31 21.997 1.983 0.561 0.645 0.867 0.567 CB 1.307 31 residues pruned to eliminate duplicates Z: 30 30.562 1.979 0.899 0.745 0.931 0.690 CB 1.303 30 residues pruned to eliminate duplicates Z: 30 19.502 1.942 0.758 0.613 0.897 0.414 CB 1.062 30 residues pruned to eliminate duplicates Z: 19 25.734 2.027 0.985 0.810 0.944 0.389 CB 1.218 19 residues pruned to eliminate duplicates Z: 24 18.064 2.040 0.514 0.756 0.826 0.522 CB 1.175 24 residues pruned to eliminate duplicates Z: 19 21.199 1.981 0.805 0.756 0.889 0.611 CB 1.252 19 residues pruned to eliminate duplicates Z: 15 18.373 2.035 0.753 0.511 1.000 0.714 CA 1.362 15 residues pruned to eliminate duplicates Z: 22 24.334 2.028 1.014 0.708 0.857 0.476 CB 1.255 22 residues pruned to eliminate duplicates Z: 15 16.229 1.984 0.794 0.563 0.786 0.643 CB 1.459 15 residues pruned to eliminate duplicates Z: 11 15.933 2.156 0.727 0.588 0.900 0.700 CA 1.381 11 residues pruned to eliminate duplicates Z: 18 20.907 2.046 0.474 0.817 0.882 0.647 CA 1.447 18 residues pruned to eliminate duplicates Z: 39 26.531 1.952 0.693 0.727 0.921 0.711 CB 1.153 39 residues pruned to eliminate duplicates Z: 24 29.162 2.103 0.571 0.893 1.000 0.870 CB 1.322 24 residues pruned to eliminate duplicates Z: 36 28.420 1.927 0.631 0.711 0.943 0.743 CB 1.338 36 residues pruned to eliminate duplicates Z: 19 22.594 2.047 0.385 0.843 1.000 0.667 CA 1.400 19 residues pruned to eliminate duplicates Z: 17 23.879 2.122 0.524 0.800 1.000 0.875 CA 1.420 17 residues pruned to eliminate duplicates Z: 25 25.094 2.051 0.333 0.884 0.958 0.833 CA 1.413 25 residues pruned to eliminate duplicates Z: 33 31.603 2.031 0.711 0.858 0.969 0.625 CB 1.222 33 residues pruned to eliminate duplicates Z: 40 33.749 2.046 0.816 0.795 0.897 0.564 CB 1.251 40 residues pruned to eliminate duplicates Z: 70 44.525 1.960 0.738 0.723 0.942 0.594 CB 1.365 70 residues pruned to eliminate duplicates Z: 26 28.964 2.024 0.742 0.847 0.960 0.560 CB 1.271 26 residues pruned to eliminate duplicates Z: 25 29.903 2.012 0.758 0.800 0.958 0.417 CB 1.386 25 residues pruned to eliminate duplicates Z: 31 31.286 1.977 0.771 0.781 0.933 0.600 CB 1.364 31 residues pruned to eliminate duplicates Z: 38 45.437 2.090 0.831 0.879 1.000 0.649 CA 1.415 38 residues pruned to eliminate duplicates Z: 35 31.060 2.037 0.820 0.812 0.882 0.529 CB 1.241 35 residues pruned to eliminate duplicates Z: 31 22.784 1.944 0.633 0.663 0.733 0.533 CB 1.537 31 residues pruned to eliminate duplicates Z: 22 20.175 2.005 0.429 0.699 0.857 0.571 CB 1.495 22 residues pruned to eliminate duplicates Z: 14 30.089 2.153 1.054 0.829 0.923 0.692 CA 1.538 14 residues pruned to eliminate duplicates Z: 15 27.590 2.101 1.127 0.847 0.929 0.786 CA 1.320 15 residues pruned to eliminate duplicates Z: 15 25.503 2.067 1.178 0.758 0.786 0.500 CA 1.531 15 residues pruned to eliminate duplicates Z: 27 32.479 1.963 1.089 0.728 0.962 0.654 CB 1.316 38 residues pruned to eliminate duplicates Z: 16 29.001 2.053 1.248 0.791 0.867 0.533 CA 1.450 16 residues pruned to eliminate duplicates Z: 14 40.048 2.138 1.414 0.829 1.000 0.538 N 1.618 15 residues pruned to eliminate duplicates Z: 17 28.754 1.953 1.229 0.787 0.938 0.688 CA 1.369 17 residues pruned to eliminate duplicates Z: 15 30.571 2.104 1.235 0.853 0.929 0.571 CA 1.383 15 residues pruned to eliminate duplicates Z: 15 31.241 2.108 1.268 0.830 0.929 0.714 CA 1.414 15 residues pruned to eliminate duplicates Z: 27 28.996 1.969 0.867 0.697 0.962 0.692 CB 1.343 27 residues pruned to eliminate duplicates Z: 16 29.022 1.980 1.182 0.720 1.000 0.533 CA 1.422 16 residues pruned to eliminate duplicates Z: 29 29.518 1.902 1.120 0.691 0.929 0.679 CB 1.251 29 residues pruned to eliminate duplicates Z: 20 20.243 1.898 1.091 0.705 0.895 0.684 CA 1.086 20 residues pruned to eliminate duplicates Z: 11 5.305 1.646 0.404 0.256 0.700 0.500 N 1.372 Z: 11 15.638 2.100 0.348 0.747 1.000 0.700 CA 1.401 15 residues pruned to eliminate duplicates Z: 10 14.284 2.101 0.199 0.767 1.000 0.889 CB 1.492 10 residues pruned to eliminate duplicates Z: 18 13.262 1.910 0.381 0.551 0.882 0.588 CA 1.315 18 residues pruned to eliminate duplicates Z: 13 15.298 1.991 0.453 0.666 0.917 0.583 CA 1.429 17 residues pruned to eliminate duplicates Z: 10 9.421 1.976 0.280 0.848 0.889 0.667 CA 1.036 10 residues pruned to eliminate duplicates Z: 17 15.576 1.853 0.801 0.570 0.812 0.500 CA 1.342 17 residues pruned to eliminate duplicates Z: 21 13.132 1.694 0.679 0.649 0.950 0.450 CB 0.946 13 residues pruned to eliminate duplicates Z: 8 13.436 2.163 0.585 0.884 0.857 0.286 CB 1.249 8 residues pruned to eliminate duplicates Z: 22 17.111 1.875 0.657 0.457 0.905 0.619 CB 1.388 22 residues pruned to eliminate duplicates Z: 18 16.692 1.920 0.726 0.444 0.882 0.529 CB 1.466 22 residues pruned to eliminate duplicates Z: 6 3.837 1.287 0.866 0.458 1.000 0.800 N 0.746 6 residues pruned to eliminate duplicates Z: 10 5.058 1.610 0.635 0.101 0.889 0.333 N 1.199 10 residues pruned to eliminate duplicates Z: 9 5.653 1.803 0.659 0.122 0.750 0.625 CA 1.434 8 residues pruned to eliminate duplicates Z: 7 3.426 1.300 0.908 0.390 1.000 0.667 N 0.633 6 residues pruned to eliminate duplicates Z: 6 2.437 1.714 0.499 0.284 0.400 0.200 O 1.353 Z: 6 2.962 1.281 0.577 0.369 1.000 0.400 CA 0.755 6 residues pruned to eliminate duplicates Z: 21 29.516 2.121 0.733 0.643 0.950 0.700 CA 1.653 21 residues pruned to eliminate duplicates Z: 25 26.324 2.161 0.460 0.643 0.917 0.708 CB 1.626 25 residues pruned to eliminate duplicates Z: 31 24.338 2.019 0.486 0.539 0.900 0.600 CB 1.584 30 residues pruned to eliminate duplicates Z: 18 19.340 2.011 0.694 0.656 0.882 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 21 23.352 2.152 0.559 0.614 0.850 0.600 CB 1.643 21 residues pruned to eliminate duplicates Z: 31 21.755 2.059 0.355 0.522 0.933 0.500 CB 1.492 31 residues pruned to eliminate duplicates Z: 20 29.991 2.152 0.830 0.670 0.947 0.579 CA 1.576 21 residues pruned to eliminate duplicates Z: 17 17.793 2.088 0.460 0.800 0.875 0.562 CB 1.283 17 residues pruned to eliminate duplicates Z: 21 21.518 2.073 0.599 0.586 0.850 0.450 CB 1.572 28 residues pruned to eliminate duplicates Z: 30 27.318 2.031 0.616 0.558 0.931 0.517 CB 1.568 30 residues pruned to eliminate duplicates Z: 28 31.208 2.077 0.798 0.596 1.000 0.593 CB 1.467 27 residues pruned to eliminate duplicates Z: 19 27.974 2.074 0.689 0.757 1.000 0.611 CA 1.497 19 residues pruned to eliminate duplicates Z: 28 32.328 2.117 0.714 0.602 0.963 0.630 CB 1.615 28 residues pruned to eliminate duplicates Z: 20 26.371 2.113 0.790 0.591 0.947 0.526 CA 1.547 20 residues pruned to eliminate duplicates Z: 28 32.201 2.077 0.775 0.596 1.000 0.667 CB 1.534 28 residues pruned to eliminate duplicates Z: 17 25.371 2.112 0.543 0.875 1.000 0.750 CB 1.416 17 residues pruned to eliminate duplicates Z: 29 24.385 2.047 0.572 0.551 0.964 0.607 CB 1.413 29 residues pruned to eliminate duplicates Z: 29 27.223 2.058 0.562 0.582 0.964 0.536 CB 1.533 29 residues pruned to eliminate duplicates Z: 29 25.270 2.049 0.510 0.573 1.000 0.607 CB 1.439 29 residues pruned to eliminate duplicates Z: 27 29.328 2.120 0.726 0.611 0.923 0.577 CB 1.533 27 residues pruned to eliminate duplicates Z: 31 26.369 2.051 0.637 0.546 0.900 0.533 CB 1.523 31 residues pruned to eliminate duplicates Z: 30 26.323 2.085 0.583 0.591 0.897 0.552 CB 1.513 30 residues pruned to eliminate duplicates Z: 29 23.495 2.064 0.568 0.585 0.929 0.571 CB 1.362 29 residues pruned to eliminate duplicates Z: 36 28.017 1.983 0.568 0.609 0.914 0.514 CB 1.502 36 residues pruned to eliminate duplicates Z: 33 25.381 1.999 0.503 0.658 0.969 0.500 CB 1.331 33 residues pruned to eliminate duplicates Z: 32 28.200 2.027 0.616 0.644 0.935 0.516 CB 1.445 32 residues pruned to eliminate duplicates Z: 33 24.050 2.029 0.441 0.629 1.000 0.562 CB 1.287 33 residues pruned to eliminate duplicates 373 residues left after pruning, divided into chains as follows: A: 9 B: 14 C: 8 D: 11 E: 6 F: 11 G: 13 H: 7 I: 40 J: 10 K: 32 L: 25 M: 27 N: 103 O: 29 P: 28 CC for partial structure against native data = 26.17 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.463, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.614, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2718 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 571 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 23.412 2.125 0.417 0.717 0.944 0.667 CA 1.594 B: 16 18.099 1.901 0.697 0.906 1.000 0.867 CA 1.031 C: 15 21.293 2.067 0.608 0.825 0.929 0.857 CB 1.392 15 residues pruned to eliminate duplicates D: 34 33.301 2.034 0.538 0.917 0.939 0.758 CB 1.392 E: 15 26.205 2.174 0.748 0.856 0.929 0.857 CB 1.464 19 residues pruned to eliminate duplicates F: 19 26.353 2.135 0.487 0.780 1.000 0.833 CA 1.529 15 residues pruned to eliminate duplicates G: 12 14.707 1.880 0.384 0.850 0.909 0.727 CA 1.389 11 residues pruned to eliminate duplicates H: 13 24.921 1.881 0.971 0.827 1.000 0.667 CB 1.461 I: 31 34.077 2.046 0.639 0.927 0.967 0.733 CB 1.346 32 residues pruned to eliminate duplicates J: 48 48.320 2.026 0.821 0.923 0.957 0.681 CA 1.402 34 residues pruned to eliminate duplicates K: 10 14.693 1.997 0.422 0.860 0.889 0.778 CA 1.426 L: 14 15.041 1.865 0.584 0.776 0.846 0.692 CA 1.308 13 residues pruned to eliminate duplicates M: 32 35.722 2.075 0.619 0.934 0.968 0.742 CB 1.376 32 residues pruned to eliminate duplicates N: 13 16.573 1.890 0.459 0.901 1.000 0.833 CB 1.238 O: 49 44.307 1.999 0.697 0.902 0.958 0.750 CB 1.403 49 residues pruned to eliminate duplicates P: 17 26.339 2.141 0.667 0.843 0.938 0.812 CB 1.465 17 residues pruned to eliminate duplicates Q: 14 30.470 2.140 0.995 0.920 1.000 0.846 CA 1.394 14 residues pruned to eliminate duplicates R: 13 14.675 1.836 0.226 0.890 1.000 0.833 CB 1.354 S: 7 14.020 2.160 0.232 0.852 1.000 1.000 CA 1.591 7 residues pruned to eliminate duplicates T: 11 9.787 1.931 0.151 0.899 1.000 0.800 CA 0.995 11 residues pruned to eliminate duplicates U: 9 16.574 1.989 0.877 0.640 0.875 0.625 CB 1.573 V: 12 6.880 1.780 0.183 0.417 0.909 0.545 CB 1.183 W: 15 23.591 1.970 1.002 0.852 0.929 0.714 CA 1.273 15 residues pruned to eliminate duplicates X: 11 12.462 1.971 0.471 0.888 0.900 0.500 CB 1.088 11 residues pruned to eliminate duplicates Y: 19 24.844 1.915 0.884 0.838 0.889 0.722 N 1.365 18 residues pruned to eliminate duplicates Z: 6 8.321 1.977 0.757 0.449 0.800 0.200 N 1.411 Z: 11 15.046 1.901 0.459 0.928 1.000 0.900 CA 1.202 10 residues pruned to eliminate duplicates Z: 11 13.317 1.695 0.342 0.915 1.000 0.800 CB 1.308 Z: 11 11.115 1.976 0.199 0.869 1.000 0.900 CB 1.083 11 residues pruned to eliminate duplicates Z: 12 17.052 2.054 0.321 0.907 1.000 0.818 CB 1.347 13 residues pruned to eliminate duplicates Z: 12 15.089 1.893 0.441 0.869 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 9 14.983 2.048 0.397 0.833 1.000 0.625 CA 1.389 10 residues pruned to eliminate duplicates Z: 21 24.048 1.952 0.491 0.880 1.000 0.850 CA 1.340 21 residues pruned to eliminate duplicates Z: 10 15.149 2.169 0.136 0.906 1.000 0.778 CA 1.458 11 residues pruned to eliminate duplicates Z: 14 36.554 2.125 1.326 0.929 1.000 0.923 CA 1.435 15 residues pruned to eliminate duplicates Z: 16 23.014 2.160 0.328 0.868 1.000 0.800 CA 1.514 19 residues pruned to eliminate duplicates Z: 17 14.329 1.947 0.565 0.379 0.938 0.688 CB 1.427 Z: 12 26.186 2.139 0.829 0.908 0.909 0.818 CB 1.577 12 residues pruned to eliminate duplicates Z: 15 26.128 2.028 1.106 0.900 0.929 0.857 CA 1.258 15 residues pruned to eliminate duplicates Z: 6 3.008 1.702 0.032 0.562 0.800 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 19 26.463 2.114 0.637 0.745 0.944 0.722 CA 1.532 16 residues pruned to eliminate duplicates Z: 10 9.050 1.747 0.761 0.874 1.000 0.778 CB 0.714 10 residues pruned to eliminate duplicates Z: 9 8.662 1.858 0.427 0.610 0.750 0.625 N 1.387 Z: 24 26.850 1.963 0.627 0.882 0.957 0.870 CA 1.326 25 residues pruned to eliminate duplicates Z: 27 24.694 2.126 0.487 0.601 0.923 0.654 CB 1.508 19 residues pruned to eliminate duplicates Z: 11 8.681 1.775 0.336 0.792 0.900 0.900 CB 0.995 Z: 11 8.374 1.594 0.241 0.800 0.900 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 11 14.614 2.061 0.575 0.803 0.900 0.500 CA 1.214 Z: 15 17.645 1.897 0.807 0.882 1.000 0.786 CA 0.995 15 residues pruned to eliminate duplicates Z: 13 15.138 1.885 0.439 0.857 1.000 0.833 CB 1.187 13 residues pruned to eliminate duplicates Z: 26 25.480 2.147 0.369 0.628 0.920 0.680 CB 1.670 26 residues pruned to eliminate duplicates Z: 13 29.565 2.120 1.213 0.894 0.917 0.750 CA 1.423 13 residues pruned to eliminate duplicates Z: 19 21.055 1.690 0.776 0.852 0.944 0.611 CB 1.295 Z: 10 9.356 1.947 0.468 0.854 0.889 0.889 CA 0.907 10 residues pruned to eliminate duplicates Z: 6 4.311 1.828 -0.028 0.560 0.800 0.600 CB 1.280 Z: 13 14.101 1.648 0.574 0.859 1.000 0.750 CA 1.155 9 residues pruned to eliminate duplicates Z: 8 6.226 1.421 0.428 0.756 0.857 0.857 CB 1.077 Z: 7 8.918 1.812 0.216 0.819 1.000 1.000 CA 1.253 Z: 12 5.955 1.748 0.326 0.342 0.818 0.545 CB 1.125 Z: 13 13.583 1.725 0.464 0.855 0.917 0.833 CA 1.250 13 residues pruned to eliminate duplicates Z: 13 15.769 1.774 0.580 0.882 1.000 0.833 CA 1.176 12 residues pruned to eliminate duplicates Z: 6 3.331 1.708 0.000 0.483 0.800 0.600 CB 1.109 Z: 48 43.163 2.032 0.705 0.891 0.915 0.617 CB 1.428 48 residues pruned to eliminate duplicates Z: 10 17.107 1.882 0.648 0.877 1.000 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 9 6.249 1.648 0.375 0.735 0.750 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 51 45.575 1.961 0.750 0.883 0.980 0.760 CB 1.386 51 residues pruned to eliminate duplicates Z: 10 10.926 1.957 0.460 0.879 1.000 0.556 CA 0.924 10 residues pruned to eliminate duplicates Z: 9 10.288 1.739 0.499 0.749 0.875 0.875 N 1.277 Z: 11 11.430 1.863 0.360 0.806 0.900 0.800 CB 1.213 12 residues pruned to eliminate duplicates Z: 6 5.833 1.749 0.046 0.725 1.000 0.800 N 1.164 6 residues pruned to eliminate duplicates Z: 12 14.812 1.883 0.432 0.921 1.000 0.818 CB 1.165 12 residues pruned to eliminate duplicates Z: 13 15.739 1.839 0.509 0.887 1.000 1.000 CA 1.181 13 residues pruned to eliminate duplicates Z: 32 30.840 2.036 0.403 0.916 0.935 0.806 CA 1.464 32 residues pruned to eliminate duplicates Z: 20 18.536 1.693 0.405 0.834 1.000 0.789 CB 1.340 20 residues pruned to eliminate duplicates Z: 15 24.220 2.021 0.877 0.869 1.000 0.786 CA 1.247 15 residues pruned to eliminate duplicates Z: 16 16.254 1.992 0.791 0.400 0.867 0.467 CB 1.507 14 residues pruned to eliminate duplicates Z: 10 6.591 1.720 0.779 0.400 0.889 0.667 CB 0.897 12 residues pruned to eliminate duplicates Z: 17 14.004 1.936 0.395 0.410 0.938 0.625 N 1.519 17 residues pruned to eliminate duplicates Z: 10 14.113 2.009 0.174 0.909 1.000 0.667 CA 1.415 10 residues pruned to eliminate duplicates Z: 10 9.533 1.624 0.470 0.802 1.000 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 21 10.112 1.815 0.176 0.566 0.900 0.500 CA 1.104 12 residues pruned to eliminate duplicates Z: 28 30.376 2.082 0.521 0.608 1.000 0.593 CB 1.666 27 residues pruned to eliminate duplicates Z: 11 12.085 1.710 0.289 0.888 1.000 0.900 CB 1.249 11 residues pruned to eliminate duplicates Z: 16 13.482 1.788 0.641 0.872 0.800 0.733 CB 1.081 15 residues pruned to eliminate duplicates Z: 16 21.711 1.835 0.582 0.926 1.000 0.867 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 25.186 2.195 0.531 0.827 0.933 0.600 CB 1.563 16 residues pruned to eliminate duplicates Z: 14 21.687 2.029 0.779 0.768 1.000 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 11 10.739 1.660 0.592 0.904 0.900 0.700 CB 1.016 11 residues pruned to eliminate duplicates Z: 15 19.108 2.123 0.231 0.896 1.000 0.786 CB 1.400 15 residues pruned to eliminate duplicates Z: 40 28.501 1.989 0.485 0.602 0.949 0.564 CB 1.478 33 residues pruned to eliminate duplicates Z: 17 28.038 1.985 0.809 0.906 1.000 0.875 CB 1.388 17 residues pruned to eliminate duplicates Z: 21 26.273 1.961 0.759 0.854 0.900 0.750 CB 1.397 21 residues pruned to eliminate duplicates Z: 11 7.105 1.801 0.447 0.413 0.900 0.700 CB 1.049 10 residues pruned to eliminate duplicates Z: 11 17.525 1.910 0.574 0.877 1.000 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 10 6.207 1.747 0.463 0.341 0.778 0.333 CB 1.237 Z: 13 8.144 1.675 0.232 0.473 0.917 0.750 CB 1.277 6 residues pruned to eliminate duplicates Z: 12 6.536 1.769 0.826 0.283 0.818 0.455 CB 0.953 Z: 14 11.305 1.757 0.393 0.483 0.923 0.692 N 1.411 14 residues pruned to eliminate duplicates Z: 11 7.890 1.464 0.321 0.853 0.900 0.900 CB 1.059 7 residues pruned to eliminate duplicates Z: 19 26.200 1.967 0.829 0.847 0.944 0.722 CB 1.349 19 residues pruned to eliminate duplicates Z: 24 27.906 2.018 0.620 0.907 1.000 0.391 CB 1.266 24 residues pruned to eliminate duplicates Z: 15 14.824 1.906 0.732 0.799 0.929 0.714 CA 0.995 15 residues pruned to eliminate duplicates Z: 10 8.160 1.874 0.183 0.409 0.889 0.444 CB 1.519 10 residues pruned to eliminate duplicates Z: 10 14.913 1.979 0.314 0.853 1.000 0.889 CA 1.413 10 residues pruned to eliminate duplicates Z: 9 10.507 1.876 0.345 0.500 1.000 0.500 CA 1.472 9 residues pruned to eliminate duplicates Z: 11 20.161 1.969 0.760 0.886 0.900 0.700 CB 1.475 11 residues pruned to eliminate duplicates Z: 18 22.770 1.961 0.731 0.849 0.824 0.529 CB 1.465 18 residues pruned to eliminate duplicates Z: 8 3.069 1.602 0.424 0.212 0.857 0.286 CB 0.833 Z: 42 42.386 1.979 0.797 0.894 1.000 0.634 CB 1.335 42 residues pruned to eliminate duplicates Z: 7 5.364 1.452 0.475 0.540 0.833 0.667 CB 1.179 Z: 6 5.196 1.724 0.176 0.481 0.800 0.800 CA 1.461 Z: 15 20.789 1.910 0.713 0.898 1.000 0.929 CB 1.215 15 residues pruned to eliminate duplicates 6 1.822 1.674 0.058 0.436 0.800 0.600 CA 0.615 ? Z: 9 3.470 1.617 0.023 0.334 0.750 0.375 CB 1.186 7 residues pruned to eliminate duplicates Z: 15 24.461 1.982 0.999 0.897 0.929 0.786 CA 1.272 15 residues pruned to eliminate duplicates Z: 15 33.383 2.095 1.125 0.922 1.000 0.929 CA 1.409 15 residues pruned to eliminate duplicates Z: 19 12.491 1.663 0.557 0.531 1.000 0.778 CB 1.103 Z: 16 17.848 1.888 0.742 0.848 0.933 0.733 CA 1.113 16 residues pruned to eliminate duplicates Z: 15 16.973 2.020 0.440 0.620 1.000 0.571 CA 1.392 10 residues pruned to eliminate duplicates Z: 8 8.685 1.695 0.500 0.886 1.000 0.857 CA 0.932 Z: 16 7.053 1.673 0.448 0.426 0.800 0.400 CB 1.015 12 residues pruned to eliminate duplicates Z: 13 19.046 1.954 0.672 0.857 0.917 0.667 CA 1.352 13 residues pruned to eliminate duplicates Z: 18 11.438 1.742 0.450 0.764 0.765 0.647 CB 1.136 18 residues pruned to eliminate duplicates Z: 18 11.347 1.818 0.396 0.408 0.941 0.529 CA 1.270 22 residues pruned to eliminate duplicates Z: 15 10.987 1.640 0.520 0.546 1.000 0.786 CB 1.126 15 residues pruned to eliminate duplicates Z: 11 8.923 1.794 0.053 0.803 0.900 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 12 11.141 1.672 0.512 0.663 0.909 0.909 N 1.256 12 residues pruned to eliminate duplicates Z: 6 3.396 1.546 0.641 0.354 0.600 0.400 N 1.168 Z: 15 18.918 1.959 0.589 0.795 0.929 0.714 CA 1.350 15 residues pruned to eliminate duplicates Z: 18 14.496 1.941 0.454 0.437 0.882 0.647 CB 1.507 17 residues pruned to eliminate duplicates Z: 9 9.562 1.795 0.220 0.857 0.875 0.750 CB 1.301 10 residues pruned to eliminate duplicates Z: 7 5.331 1.779 0.243 0.455 0.833 0.667 CB 1.237 Z: 14 11.697 1.853 0.474 0.763 0.769 0.385 CA 1.223 14 residues pruned to eliminate duplicates Z: 15 19.060 1.879 0.788 0.862 0.929 0.643 CA 1.198 15 residues pruned to eliminate duplicates Z: 7 4.464 1.638 -0.147 0.779 1.000 0.667 CB 1.020 Z: 20 10.904 1.699 0.514 0.417 0.842 0.526 CA 1.259 18 residues pruned to eliminate duplicates Z: 7 4.896 1.651 0.054 0.517 0.833 0.667 CB 1.355 Z: 9 11.993 1.980 0.500 0.608 0.875 0.750 CA 1.473 6 residues pruned to eliminate duplicates Z: 9 18.696 1.777 0.798 0.904 1.000 0.625 CA 1.474 9 residues pruned to eliminate duplicates Z: 15 11.062 1.705 0.335 0.508 1.000 0.929 CB 1.288 15 residues pruned to eliminate duplicates Z: 14 10.251 1.728 0.775 0.442 0.846 0.385 CA 1.162 12 residues pruned to eliminate duplicates Z: 6 3.218 1.609 0.479 0.433 0.800 0.400 CB 0.810 Z: 10 5.512 1.703 0.452 0.428 0.778 0.556 CB 1.029 10 residues pruned to eliminate duplicates Z: 11 9.847 1.700 0.603 0.726 1.000 0.500 CB 0.932 Z: 14 11.327 1.739 0.558 0.456 0.923 0.538 N 1.314 Z: 32 31.338 1.994 0.742 0.891 0.871 0.548 CB 1.338 32 residues pruned to eliminate duplicates Z: 31 30.804 2.026 0.488 0.893 0.933 0.667 CB 1.434 31 residues pruned to eliminate duplicates Z: 8 5.778 1.402 0.420 0.781 1.000 0.571 CB 0.856 8 residues pruned to eliminate duplicates Z: 6 4.253 1.436 0.634 0.296 1.000 0.600 N 1.018 Z: 10 14.331 1.926 0.556 0.845 1.000 0.889 CA 1.185 10 residues pruned to eliminate duplicates Z: 11 3.327 1.645 0.200 0.313 0.800 0.700 CB 0.820 Z: 17 5.651 1.479 0.422 0.332 0.938 0.438 CB 0.861 11 residues pruned to eliminate duplicates Z: 6 5.506 1.657 0.024 0.813 1.000 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 7 2.302 1.552 0.737 0.249 0.500 0.333 CB 0.931 Z: 18 12.663 1.860 0.278 0.451 0.941 0.294 CB 1.444 12 residues pruned to eliminate duplicates Z: 40 30.167 1.962 0.486 0.670 0.949 0.692 CA 1.491 41 residues pruned to eliminate duplicates Z: 7 10.625 2.096 0.169 0.863 1.000 0.833 CB 1.299 Z: 9 5.822 1.592 0.412 0.556 0.750 0.625 CA 1.156 9 residues pruned to eliminate duplicates Z: 14 19.667 1.923 0.551 0.896 1.000 0.692 CA 1.311 14 residues pruned to eliminate duplicates Z: 12 7.301 1.478 0.497 0.584 0.818 0.727 CB 1.122 Z: 49 47.562 2.011 0.757 0.921 0.958 0.729 CA 1.427 49 residues pruned to eliminate duplicates Z: 11 9.422 1.678 0.295 0.873 1.000 0.900 CB 0.999 11 residues pruned to eliminate duplicates Z: 7 9.463 2.045 0.031 0.854 1.000 1.000 CA 1.353 7 residues pruned to eliminate duplicates Z: 14 11.133 1.736 0.509 0.601 0.923 0.769 CB 1.160 14 residues pruned to eliminate duplicates Z: 12 8.021 1.860 0.229 0.516 0.727 0.545 CA 1.433 12 residues pruned to eliminate duplicates Z: 35 16.021 1.767 0.534 0.447 0.765 0.441 CB 1.400 39 residues pruned to eliminate duplicates Z: 7 3.394 1.343 0.461 0.708 0.833 0.833 O 0.702 Z: 9 7.378 1.658 0.400 0.549 1.000 0.500 CB 1.071 Z: 23 13.895 1.897 0.528 0.480 0.864 0.591 CA 1.207 23 residues pruned to eliminate duplicates Z: 10 12.237 1.834 0.263 0.831 1.000 0.667 CB 1.323 Z: 17 14.195 1.851 0.301 0.838 0.938 0.812 CB 1.175 17 residues pruned to eliminate duplicates Z: 17 18.589 2.076 0.803 0.845 0.750 0.438 CB 1.231 17 residues pruned to eliminate duplicates 6 1.705 1.450 0.776 0.100 0.600 0.200 CB 0.823 ? Z: 10 12.208 1.687 0.410 0.856 1.000 0.889 CB 1.262 12 residues pruned to eliminate duplicates Z: 6 6.969 1.826 0.325 0.708 0.800 0.400 CB 1.333 6 residues pruned to eliminate duplicates Z: 14 19.359 1.811 0.894 0.866 1.000 0.846 CB 1.146 11 residues pruned to eliminate duplicates Z: 7 8.493 2.031 -0.133 0.871 1.000 1.000 CA 1.437 7 residues pruned to eliminate duplicates Z: 16 22.055 1.971 0.799 0.743 0.867 0.800 CA 1.490 16 residues pruned to eliminate duplicates Z: 8 5.370 1.660 0.446 0.314 0.857 0.714 N 1.212 Z: 6 7.368 1.558 0.760 0.666 1.000 0.800 CA 1.031 Z: 20 10.029 1.639 0.485 0.474 0.842 0.579 CB 1.152 20 residues pruned to eliminate duplicates Z: 11 10.598 1.868 0.444 0.559 0.900 0.500 CB 1.305 11 residues pruned to eliminate duplicates Z: 6 2.293 1.641 -0.181 0.455 0.800 0.400 CB 0.999 Z: 16 15.569 1.838 0.458 0.825 0.933 0.800 CB 1.213 16 residues pruned to eliminate duplicates Z: 6 5.536 1.819 0.446 0.666 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 12 10.248 1.659 0.074 0.874 1.000 0.727 CB 1.262 11 residues pruned to eliminate duplicates Z: 7 5.716 1.572 0.070 0.621 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 4.440 1.694 0.314 0.868 1.000 1.000 CB 0.596 Z: 6 6.335 1.720 1.173 0.574 0.800 0.600 CB 0.882 Z: 7 10.422 1.786 0.391 0.719 1.000 0.833 CA 1.405 Z: 12 17.109 2.071 0.303 0.885 1.000 0.909 CA 1.381 12 residues pruned to eliminate duplicates Z: 11 10.098 1.773 0.298 0.564 1.000 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 11 11.136 1.781 0.420 0.533 1.000 0.600 CB 1.348 9 residues pruned to eliminate duplicates Z: 15 22.919 1.994 0.811 0.815 0.929 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 17 23.740 1.919 1.030 0.837 0.875 0.750 N 1.303 17 residues pruned to eliminate duplicates Z: 13 34.197 2.116 1.185 0.939 1.000 0.667 CA 1.484 13 residues pruned to eliminate duplicates Z: 19 28.070 2.166 0.602 0.745 0.944 0.556 CA 1.621 19 residues pruned to eliminate duplicates Z: 6 3.371 1.351 0.325 0.465 0.800 0.600 O 1.091 Z: 14 26.339 2.020 1.246 0.846 0.923 0.615 CA 1.297 14 residues pruned to eliminate duplicates Z: 9 6.240 1.597 0.540 0.443 0.750 0.500 N 1.268 Z: 9 5.032 1.505 0.620 0.324 0.750 0.625 N 1.181 Z: 29 25.494 2.098 0.473 0.527 0.929 0.571 CB 1.636 29 residues pruned to eliminate duplicates Z: 13 15.136 1.747 0.709 0.885 1.000 0.750 CA 1.057 20 residues pruned to eliminate duplicates Z: 11 25.540 2.220 0.662 0.921 1.000 0.900 CB 1.540 11 residues pruned to eliminate duplicates Z: 15 21.479 1.906 0.755 0.843 1.000 0.643 CA 1.277 15 residues pruned to eliminate duplicates Z: 17 15.953 1.777 0.362 0.882 1.000 0.875 CB 1.193 17 residues pruned to eliminate duplicates Z: 9 5.977 1.637 0.231 0.824 1.000 0.750 CA 0.792 Z: 11 10.912 1.558 0.649 0.910 1.000 0.800 CB 0.953 10 1.899 1.179 0.488 0.244 0.667 0.333 CB 0.727 ? Z: 13 21.123 1.905 0.614 0.913 1.000 0.917 CA 1.403 14 residues pruned to eliminate duplicates Z: 13 10.424 1.760 0.446 0.415 0.917 0.500 CB 1.410 13 residues pruned to eliminate duplicates Z: 15 9.082 1.832 0.297 0.402 0.929 0.500 CA 1.219 15 residues pruned to eliminate duplicates Z: 13 7.940 1.746 0.361 0.402 0.833 0.417 CB 1.283 13 residues pruned to eliminate duplicates Z: 6 2.922 1.376 0.180 0.532 0.800 0.400 N 0.976 Z: 7 5.741 1.560 0.476 0.611 0.833 0.667 CB 1.099 6 residues pruned to eliminate duplicates Z: 9 8.784 1.574 0.795 0.865 1.000 0.750 CA 0.805 8 residues pruned to eliminate duplicates Z: 23 17.671 1.782 0.557 0.659 0.955 0.818 CA 1.227 23 residues pruned to eliminate duplicates Z: 30 32.108 2.052 0.570 0.911 0.897 0.690 CA 1.463 30 residues pruned to eliminate duplicates Z: 8 5.612 1.729 0.308 0.461 0.857 0.714 CA 1.139 8 residues pruned to eliminate duplicates Z: 6 2.887 1.616 0.489 0.272 0.800 0.200 CA 0.869 Z: 7 9.735 1.830 0.377 0.584 1.000 0.833 CA 1.455 Z: 8 4.936 1.634 0.383 0.637 0.857 0.857 N 0.847 8 residues pruned to eliminate duplicates Z: 9 9.899 1.801 0.197 0.787 1.000 0.625 CB 1.262 25 residues pruned to eliminate duplicates Z: 11 13.971 1.675 0.372 0.887 1.000 0.700 CB 1.386 10 residues pruned to eliminate duplicates Z: 23 12.699 1.639 0.572 0.499 0.818 0.500 CB 1.285 22 residues pruned to eliminate duplicates Z: 10 9.121 1.947 0.313 0.406 1.000 0.667 CB 1.313 10 residues pruned to eliminate duplicates Z: 6 2.561 1.705 0.186 0.462 0.600 0.600 CB 0.981 Z: 14 17.072 1.881 0.803 0.848 1.000 0.385 CA 1.036 14 residues pruned to eliminate duplicates Z: 19 9.646 1.848 0.242 0.586 0.833 0.611 CA 1.095 19 residues pruned to eliminate duplicates Z: 6 6.318 1.676 0.630 0.438 0.800 0.600 O 1.379 Z: 6 5.319 1.522 0.177 0.587 1.000 0.400 CB 1.222 Z: 16 10.620 1.968 0.213 0.459 0.867 0.667 CA 1.382 19 residues pruned to eliminate duplicates Z: 11 5.077 1.473 0.571 0.279 0.900 0.300 CA 0.991 Z: 7 3.124 1.491 0.841 0.222 0.667 0.333 CB 0.965 Z: 7 2.438 1.489 0.814 0.435 0.667 0.500 CB 0.591 Z: 9 5.934 1.363 0.630 0.627 0.875 0.750 CB 0.957 Z: 10 11.040 1.908 0.382 0.420 1.000 0.778 CB 1.517 10 residues pruned to eliminate duplicates Z: 12 2.889 1.400 0.788 0.213 0.545 0.364 CB 0.894 12 residues pruned to eliminate duplicates Z: 33 22.571 1.970 0.612 0.518 0.844 0.469 CA 1.462 33 residues pruned to eliminate duplicates Z: 9 12.230 1.784 0.807 0.890 1.000 0.875 CA 0.965 8 residues pruned to eliminate duplicates Z: 9 7.332 1.573 0.267 0.839 1.000 0.500 CA 0.971 9 residues pruned to eliminate duplicates Z: 17 8.636 1.679 0.436 0.505 0.750 0.438 CB 1.189 17 residues pruned to eliminate duplicates Z: 11 11.409 1.729 0.146 0.909 1.000 1.000 CA 1.292 11 residues pruned to eliminate duplicates Z: 10 12.967 1.820 0.494 0.591 1.000 0.556 CB 1.458 9 residues pruned to eliminate duplicates Z: 10 10.624 1.597 0.650 0.911 1.000 0.778 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 11.486 1.947 0.262 0.893 1.000 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 17 10.765 1.543 0.545 0.553 0.938 0.562 CA 1.143 22 residues pruned to eliminate duplicates Z: 13 10.222 1.766 0.773 0.597 0.667 0.333 CB 1.289 13 residues pruned to eliminate duplicates Z: 9 6.867 1.749 0.270 0.524 0.875 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 10 6.884 1.581 0.571 0.839 0.667 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 11 3.046 1.388 0.657 0.246 0.600 0.300 O 0.936 Z: 8 3.494 1.355 0.517 0.575 0.857 0.429 CB 0.697 6 residues pruned to eliminate duplicates Z: 7 4.518 1.509 0.379 0.414 1.000 0.333 CB 0.970 Z: 12 9.904 1.520 0.436 0.941 1.000 0.909 CB 0.949 12 residues pruned to eliminate duplicates Z: 52 32.277 1.952 0.634 0.688 0.902 0.745 CA 1.323 70 residues pruned to eliminate duplicates Z: 6 2.487 1.381 0.445 0.299 0.800 0.600 N 0.872 Z: 6 5.928 1.615 0.514 0.517 1.000 0.600 CA 1.066 6 residues pruned to eliminate duplicates Z: 6 7.250 1.545 0.298 0.868 1.000 0.800 CB 1.181 6 residues pruned to eliminate duplicates Z: 13 9.620 1.663 0.368 0.473 0.917 0.417 O 1.368 Z: 11 10.309 1.503 0.686 0.712 1.000 0.800 CA 1.061 Z: 14 5.565 1.599 0.217 0.322 0.769 0.462 CA 1.255 20 residues pruned to eliminate duplicates Z: 10 7.782 1.589 0.399 0.722 1.000 0.556 CA 0.954 8 residues pruned to eliminate duplicates Z: 12 11.727 1.618 0.243 0.904 1.000 0.727 CB 1.252 12 residues pruned to eliminate duplicates Z: 9 2.991 1.391 0.672 0.306 0.875 0.500 CB 0.645 Z: 10 7.722 1.764 0.234 0.570 0.889 0.333 CA 1.243 10 residues pruned to eliminate duplicates Z: 13 13.632 1.786 0.625 0.843 1.000 0.750 CB 1.010 13 residues pruned to eliminate duplicates Z: 15 10.207 1.755 0.243 0.601 0.857 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 41 19.557 1.901 0.420 0.590 0.875 0.600 CA 1.201 41 residues pruned to eliminate duplicates Z: 11 4.026 1.373 0.579 0.238 0.800 0.400 CB 0.995 Z: 6 6.307 1.673 0.706 0.457 1.000 0.600 CB 1.033 Z: 6 2.127 0.921 0.549 0.696 1.000 0.600 N 0.557 Z: 8 6.523 1.720 0.138 0.496 0.857 0.286 CA 1.476 5 residues pruned to eliminate duplicates Z: 11 9.466 1.689 0.770 0.496 0.800 0.400 CA 1.257 Z: 13 12.724 1.643 0.448 0.829 0.917 0.667 CB 1.267 13 residues pruned to eliminate duplicates Z: 13 5.642 1.627 0.304 0.388 0.833 0.333 CB 1.037 19 residues pruned to eliminate duplicates Z: 11 10.396 1.789 0.567 0.835 1.000 0.700 CA 0.879 11 residues pruned to eliminate duplicates Z: 10 2.138 1.466 0.154 0.474 0.889 0.444 CB 0.486 Z: 9 12.479 1.559 1.101 0.892 1.000 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 15 18.404 1.871 0.852 0.780 1.000 0.429 CA 1.109 15 residues pruned to eliminate duplicates Z: 14 5.584 1.484 0.277 0.382 0.769 0.385 O 1.204 19 residues pruned to eliminate duplicates Z: 12 14.853 1.895 0.716 0.888 1.000 0.455 CB 0.992 12 residues pruned to eliminate duplicates Z: 8 5.834 1.734 -0.052 0.768 1.000 0.857 CB 1.058 7 residues pruned to eliminate duplicates Z: 8 4.971 1.644 0.531 0.438 0.857 0.143 CB 0.929 8 residues pruned to eliminate duplicates Z: 8 7.480 1.474 0.428 0.600 1.000 0.857 O 1.220 7 residues pruned to eliminate duplicates Z: 16 10.947 1.883 0.225 0.457 0.933 0.467 CB 1.373 17 residues pruned to eliminate duplicates Z: 6 9.951 1.717 0.776 0.638 1.000 0.800 CA 1.282 6 residues pruned to eliminate duplicates Z: 7 8.599 1.774 0.382 0.855 1.000 1.000 CA 1.057 8 residues pruned to eliminate duplicates Z: 8 4.179 1.511 0.489 0.442 0.857 0.429 CB 0.870 8 residues pruned to eliminate duplicates Z: 13 9.930 1.678 0.514 0.477 0.917 0.750 CA 1.259 14 residues pruned to eliminate duplicates Z: 9 10.206 1.630 0.835 0.913 1.000 0.875 CA 0.854 9 residues pruned to eliminate duplicates Z: 7 4.956 1.301 0.645 0.505 1.000 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 10 4.087 1.563 0.639 0.664 0.778 0.333 CB 0.587 10 residues pruned to eliminate duplicates Z: 10 7.062 1.673 0.477 0.544 1.000 0.778 CB 0.912 12 residues pruned to eliminate duplicates Z: 9 10.576 1.648 0.387 0.766 1.000 0.375 CA 1.292 9 residues pruned to eliminate duplicates Z: 12 11.655 1.711 0.705 0.626 0.909 0.636 CA 1.177 Z: 11 10.216 1.528 0.676 0.912 1.000 0.700 CB 0.893 11 residues pruned to eliminate duplicates Z: 17 6.810 1.647 0.470 0.404 0.812 0.562 CA 0.958 17 residues pruned to eliminate duplicates Z: 11 10.602 1.520 0.801 0.887 1.000 0.900 CB 0.883 11 residues pruned to eliminate duplicates Z: 7 4.515 1.377 0.752 0.460 0.833 0.667 N 0.955 Z: 10 7.736 1.616 0.367 0.721 0.778 0.778 O 1.229 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 12.788 2.044 0.300 0.493 1.000 0.875 CA 1.713 9 residues pruned to eliminate duplicates Z: 9 9.162 1.970 0.178 0.493 0.875 0.625 CA 1.607 9 residues pruned to eliminate duplicates Z: 9 13.122 2.036 0.381 0.493 1.000 0.750 CB 1.663 9 residues pruned to eliminate duplicates Z: 9 7.954 2.017 0.189 0.428 0.750 0.625 CB 1.684 9 residues pruned to eliminate duplicates Z: 9 8.682 2.009 0.275 0.474 0.750 0.625 CB 1.640 9 residues pruned to eliminate duplicates Z: 11 8.859 1.810 0.297 0.414 0.900 0.400 CA 1.451 11 residues pruned to eliminate duplicates Z: 8 10.571 2.050 0.358 0.504 0.857 0.571 CB 1.669 8 residues pruned to eliminate duplicates Z: 16 9.314 1.631 0.420 0.395 1.000 0.400 CB 1.160 15 residues pruned to eliminate duplicates Z: 6 2.082 1.402 0.719 0.309 0.800 0.600 CB 0.597 5 residues pruned to eliminate duplicates Z: 10 10.725 1.666 0.596 0.807 0.889 0.778 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 7.633 1.580 0.462 0.734 0.889 0.667 N 1.004 10 residues pruned to eliminate duplicates Z: 9 10.093 1.668 0.454 0.837 1.000 0.875 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 8.532 1.676 0.302 0.839 1.000 0.875 CB 1.033 9 residues pruned to eliminate duplicates Z: 7 9.832 1.731 0.660 0.833 0.833 0.500 CA 1.258 7 residues pruned to eliminate duplicates Z: 10 8.933 1.610 0.502 0.694 0.889 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 8 3.605 1.454 0.211 0.476 0.714 0.429 CB 1.110 8 residues pruned to eliminate duplicates Z: 14 8.424 1.494 0.438 0.687 0.923 0.769 CB 0.992 14 residues pruned to eliminate duplicates Z: 10 12.935 1.632 0.605 0.876 1.000 0.667 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 2.415 1.399 0.212 0.285 0.857 0.429 CB 0.800 Z: 6 4.586 1.553 0.384 0.559 0.800 0.600 N 1.125 6 residues pruned to eliminate duplicates Z: 9 12.971 1.978 0.414 0.622 1.000 0.750 CA 1.461 11 residues pruned to eliminate duplicates Z: 6 3.340 1.384 0.738 0.299 0.800 0.600 N 0.972 6 residues pruned to eliminate duplicates Z: 10 11.485 1.941 0.584 0.596 0.889 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 15.507 1.967 0.818 0.679 0.875 0.625 CB 1.487 9 residues pruned to eliminate duplicates Z: 12 10.821 1.827 0.748 0.426 0.727 0.364 CB 1.517 9 residues pruned to eliminate duplicates Z: 13 11.334 1.852 0.824 0.386 0.750 0.500 CB 1.457 13 residues pruned to eliminate duplicates Z: 16 10.623 1.696 0.761 0.376 0.733 0.267 CB 1.429 13 residues pruned to eliminate duplicates Z: 6 5.810 1.717 0.451 0.485 0.800 0.600 N 1.323 6 residues pruned to eliminate duplicates Z: 8 12.543 2.049 0.764 0.407 1.000 0.571 CB 1.446 9 residues pruned to eliminate duplicates Z: 6 3.620 1.517 0.565 0.482 1.000 0.600 CA 0.694 6 residues pruned to eliminate duplicates Z: 14 12.812 1.938 0.537 0.484 0.846 0.462 CA 1.433 14 residues pruned to eliminate duplicates Z: 36 21.779 1.925 0.582 0.503 0.886 0.543 CB 1.360 36 residues pruned to eliminate duplicates Z: 28 23.323 1.941 0.634 0.587 0.889 0.481 CA 1.465 28 residues pruned to eliminate duplicates Z: 41 26.063 1.971 0.545 0.585 0.900 0.600 CB 1.386 41 residues pruned to eliminate duplicates Z: 21 27.371 2.040 0.950 0.633 0.900 0.400 CA 1.509 21 residues pruned to eliminate duplicates Z: 25 17.242 1.931 0.610 0.454 0.917 0.500 CA 1.293 25 residues pruned to eliminate duplicates Z: 25 17.612 1.947 0.540 0.533 0.833 0.500 CA 1.393 25 residues pruned to eliminate duplicates Z: 40 27.783 1.958 0.620 0.542 0.923 0.615 CB 1.459 47 residues pruned to eliminate duplicates Z: 17 21.688 1.879 0.805 0.800 0.938 0.500 CA 1.311 17 residues pruned to eliminate duplicates Z: 21 19.218 1.920 0.637 0.619 0.900 0.700 CA 1.358 21 residues pruned to eliminate duplicates Z: 43 22.995 1.876 0.519 0.558 0.857 0.643 CA 1.373 41 residues pruned to eliminate duplicates Z: 16 21.157 1.928 0.625 0.757 1.000 0.400 CA 1.388 16 residues pruned to eliminate duplicates Z: 38 28.175 1.974 0.555 0.626 0.919 0.595 CA 1.459 38 residues pruned to eliminate duplicates Z: 41 25.112 1.980 0.409 0.604 0.900 0.525 CA 1.433 41 residues pruned to eliminate duplicates Z: 31 25.567 2.046 0.529 0.575 0.967 0.500 CA 1.435 32 residues pruned to eliminate duplicates Z: 18 17.186 1.879 0.344 0.791 0.941 0.706 CA 1.359 18 residues pruned to eliminate duplicates Z: 33 20.546 1.932 0.617 0.476 0.844 0.469 CA 1.412 33 residues pruned to eliminate duplicates Z: 42 27.521 1.941 0.563 0.597 0.902 0.537 CA 1.432 42 residues pruned to eliminate duplicates Z: 18 11.607 1.842 0.269 0.644 0.824 0.588 CB 1.278 18 residues pruned to eliminate duplicates Z: 24 13.943 1.791 0.652 0.546 0.783 0.478 CB 1.201 24 residues pruned to eliminate duplicates Z: 19 10.169 1.731 0.277 0.508 0.944 0.722 CB 1.140 19 residues pruned to eliminate duplicates Z: 41 26.619 1.962 0.538 0.588 0.900 0.525 CA 1.425 41 residues pruned to eliminate duplicates Z: 36 24.635 1.924 0.642 0.609 0.800 0.486 CA 1.485 36 residues pruned to eliminate duplicates Z: 31 22.984 1.912 0.435 0.652 0.933 0.667 CA 1.422 31 residues pruned to eliminate duplicates Z: 24 11.627 1.734 0.558 0.507 0.783 0.391 CB 1.139 24 residues pruned to eliminate duplicates Z: 40 24.673 1.961 0.563 0.596 0.821 0.590 CA 1.433 40 residues pruned to eliminate duplicates Z: 35 22.408 1.894 0.630 0.581 0.853 0.382 CB 1.350 35 residues pruned to eliminate duplicates Z: 41 28.554 1.939 0.602 0.614 0.925 0.525 CB 1.410 41 residues pruned to eliminate duplicates Z: 20 16.308 1.886 0.723 0.665 0.895 0.316 CB 1.104 20 residues pruned to eliminate duplicates Z: 40 32.950 1.998 0.673 0.675 0.923 0.615 CB 1.456 40 residues pruned to eliminate duplicates Z: 10 6.318 1.580 0.369 0.676 0.889 0.444 CA 0.931 10 residues pruned to eliminate duplicates Z: 13 7.382 1.660 0.579 0.571 0.917 0.500 CB 0.829 9 residues pruned to eliminate duplicates Z: 7 8.262 1.725 1.075 0.889 0.833 0.167 CA 0.814 7 residues pruned to eliminate duplicates Z: 14 10.247 1.503 0.778 0.545 0.923 0.308 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 16.106 1.694 1.114 0.880 1.000 0.250 CA 1.153 12 residues pruned to eliminate duplicates Z: 6 10.570 1.510 1.098 0.669 1.000 0.200 CA 1.277 5 residues pruned to eliminate duplicates Z: 10 12.124 1.668 0.872 0.843 0.889 0.333 CA 1.085 10 residues pruned to eliminate duplicates Z: 10 14.238 1.649 0.968 0.854 1.000 0.556 CA 1.080 15 residues pruned to eliminate duplicates Z: 6 3.562 1.587 0.106 0.403 1.000 0.400 N 1.005 6 residues pruned to eliminate duplicates Z: 12 5.665 1.697 0.351 0.254 0.727 0.364 CA 1.359 12 residues pruned to eliminate duplicates Z: 18 7.275 1.685 0.282 0.308 0.941 0.353 CA 1.074 18 residues pruned to eliminate duplicates Z: 22 7.662 1.664 0.198 0.337 0.905 0.524 CA 1.108 31 residues pruned to eliminate duplicates Z: 17 7.368 1.653 0.289 0.397 0.812 0.438 CA 1.185 17 residues pruned to eliminate duplicates Z: 29 17.086 1.840 0.370 0.584 0.964 0.643 CB 1.225 32 residues pruned to eliminate duplicates Z: 14 11.151 1.849 0.238 0.727 0.923 0.462 CA 1.193 14 residues pruned to eliminate duplicates Z: 25 16.311 1.901 0.229 0.671 0.875 0.583 CB 1.391 25 residues pruned to eliminate duplicates Z: 31 13.659 1.839 0.315 0.578 0.800 0.533 CB 1.196 31 residues pruned to eliminate duplicates Z: 27 13.974 1.832 0.345 0.599 0.885 0.500 CB 1.144 27 residues pruned to eliminate duplicates Z: 30 12.904 1.848 0.227 0.547 0.793 0.448 CA 1.273 29 residues pruned to eliminate duplicates Z: 12 14.817 2.018 0.448 0.808 0.909 0.818 CA 1.285 12 residues pruned to eliminate duplicates Z: 44 22.921 1.819 0.369 0.670 0.953 0.512 CB 1.258 47 residues pruned to eliminate duplicates Z: 15 11.389 1.891 0.298 0.586 0.929 0.357 CA 1.229 15 residues pruned to eliminate duplicates Z: 32 16.684 1.787 0.275 0.596 0.968 0.645 CB 1.240 32 residues pruned to eliminate duplicates Z: 31 17.406 1.829 0.331 0.591 0.933 0.467 CA 1.282 31 residues pruned to eliminate duplicates Z: 16 13.136 1.951 0.106 0.653 1.000 0.533 CB 1.363 16 residues pruned to eliminate duplicates Z: 35 12.534 1.774 0.222 0.509 0.824 0.412 CA 1.193 35 residues pruned to eliminate duplicates Z: 22 7.314 1.687 0.362 0.309 0.810 0.238 CB 1.060 22 residues pruned to eliminate duplicates Z: 10 9.355 1.851 0.158 0.753 0.889 0.444 CB 1.306 10 residues pruned to eliminate duplicates Z: 16 12.029 1.853 0.300 0.637 1.000 0.467 CB 1.134 16 residues pruned to eliminate duplicates Z: 29 14.133 1.798 0.257 0.596 0.857 0.464 CB 1.258 29 residues pruned to eliminate duplicates Z: 33 14.973 1.778 0.352 0.603 0.844 0.406 CB 1.183 33 residues pruned to eliminate duplicates Z: 35 13.512 1.762 0.260 0.576 0.853 0.471 CB 1.137 35 residues pruned to eliminate duplicates Z: 14 10.981 1.831 0.552 0.580 0.846 0.308 CB 1.172 14 residues pruned to eliminate duplicates Z: 15 9.846 1.820 0.288 0.557 0.929 0.500 CA 1.144 15 residues pruned to eliminate duplicates Z: 16 7.423 1.711 0.278 0.494 0.733 0.400 CB 1.203 16 residues pruned to eliminate duplicates Z: 15 8.319 1.678 0.304 0.492 0.857 0.500 CA 1.195 15 residues pruned to eliminate duplicates Z: 24 10.646 1.789 0.269 0.473 0.826 0.565 CB 1.217 24 residues pruned to eliminate duplicates Z: 23 14.504 1.822 0.460 0.509 0.955 0.500 CB 1.206 23 residues pruned to eliminate duplicates Z: 13 10.724 1.743 0.366 0.614 1.000 0.583 CB 1.168 13 residues pruned to eliminate duplicates Z: 23 12.883 1.766 0.390 0.524 0.864 0.591 CB 1.265 23 residues pruned to eliminate duplicates Z: 15 9.381 1.791 0.124 0.597 1.000 0.714 CA 1.135 15 residues pruned to eliminate duplicates Z: 19 8.172 1.775 0.502 0.410 0.778 0.500 CB 1.021 18 residues pruned to eliminate duplicates Z: 6 4.129 1.320 0.592 0.434 1.000 0.600 O 0.941 6 residues pruned to eliminate duplicates Z: 6 2.608 1.156 0.666 0.338 0.800 0.600 O 0.903 Z: 15 7.575 1.770 0.296 0.456 0.786 0.429 CB 1.174 15 residues pruned to eliminate duplicates Z: 13 5.992 1.663 0.245 0.438 0.750 0.583 CB 1.187 19 residues pruned to eliminate duplicates Z: 23 13.992 1.793 0.264 0.580 0.955 0.773 CB 1.276 36 residues pruned to eliminate duplicates Z: 14 10.723 1.719 0.539 0.460 0.846 0.692 CB 1.384 Z: 14 10.673 1.834 0.269 0.728 1.000 0.692 CA 1.036 28 residues pruned to eliminate duplicates Z: 17 13.371 1.754 0.626 0.438 0.938 0.562 CB 1.333 Z: 14 8.867 1.707 0.271 0.777 0.846 0.692 CA 1.050 14 residues pruned to eliminate duplicates Z: 16 10.649 1.936 0.172 0.509 0.933 0.667 CB 1.287 16 residues pruned to eliminate duplicates Z: 13 8.085 1.850 0.183 0.672 0.833 0.667 CB 1.092 13 residues pruned to eliminate duplicates Z: 13 11.528 1.916 0.546 0.648 0.833 0.583 CB 1.175 13 residues pruned to eliminate duplicates Z: 27 19.542 1.852 0.484 0.689 0.923 0.692 CB 1.271 44 residues pruned to eliminate duplicates Z: 26 16.534 1.806 0.383 0.666 0.920 0.760 CB 1.234 26 residues pruned to eliminate duplicates Z: 28 19.262 1.828 0.584 0.641 0.889 0.667 CB 1.262 28 residues pruned to eliminate duplicates Z: 15 26.020 1.927 0.810 0.922 1.000 1.000 CB 1.401 15 residues pruned to eliminate duplicates Z: 17 22.774 1.885 0.765 0.887 0.938 0.812 CB 1.317 17 residues pruned to eliminate duplicates Z: 16 21.878 1.871 0.751 0.882 1.000 0.800 CB 1.248 16 residues pruned to eliminate duplicates Z: 27 14.591 1.790 0.543 0.625 0.846 0.615 CB 1.088 27 residues pruned to eliminate duplicates Z: 16 21.447 1.831 0.807 0.859 1.000 0.733 CB 1.231 16 residues pruned to eliminate duplicates Z: 27 15.134 1.767 0.506 0.548 0.846 0.500 CB 1.259 27 residues pruned to eliminate duplicates Z: 11 6.425 1.521 0.245 0.634 0.800 0.600 N 1.182 11 residues pruned to eliminate duplicates Z: 27 15.754 1.725 0.532 0.515 0.885 0.577 CB 1.302 27 residues pruned to eliminate duplicates Z: 20 12.245 1.758 0.411 0.476 0.842 0.316 N 1.378 33 residues pruned to eliminate duplicates Z: 18 14.464 1.879 0.509 0.512 0.882 0.471 CA 1.386 18 residues pruned to eliminate duplicates Z: 16 9.270 1.722 0.212 0.474 0.933 0.467 CA 1.262 16 residues pruned to eliminate duplicates Z: 19 14.037 1.797 0.509 0.450 0.944 0.556 CA 1.359 19 residues pruned to eliminate duplicates Z: 19 8.276 1.739 0.226 0.384 0.778 0.389 CA 1.331 19 residues pruned to eliminate duplicates Z: 16 12.133 1.840 0.434 0.527 0.867 0.467 CA 1.334 16 residues pruned to eliminate duplicates Z: 19 13.956 1.873 0.406 0.477 0.944 0.389 N 1.354 19 residues pruned to eliminate duplicates Z: 16 15.000 1.946 0.537 0.529 0.867 0.533 N 1.451 16 residues pruned to eliminate duplicates Z: 20 13.647 1.837 0.424 0.453 0.947 0.421 N 1.325 20 residues pruned to eliminate duplicates Z: 20 13.064 1.820 0.501 0.439 0.842 0.526 CA 1.387 20 residues pruned to eliminate duplicates Z: 18 15.980 1.909 0.454 0.491 0.941 0.412 CA 1.497 18 residues pruned to eliminate duplicates Z: 18 15.086 1.847 0.426 0.465 0.941 0.529 CA 1.530 18 residues pruned to eliminate duplicates Z: 9 5.073 1.686 0.688 0.269 0.750 0.250 CB 1.093 9 residues pruned to eliminate duplicates Z: 11 5.090 1.755 0.403 0.215 0.700 0.300 CB 1.305 11 residues pruned to eliminate duplicates Z: 23 16.513 1.831 0.506 0.419 1.000 0.318 CB 1.390 23 residues pruned to eliminate duplicates Z: 31 18.452 1.843 0.461 0.549 0.933 0.500 CA 1.279 31 residues pruned to eliminate duplicates Z: 11 9.014 1.874 0.474 0.308 0.900 0.200 CB 1.420 11 residues pruned to eliminate duplicates Z: 13 10.105 1.875 0.508 0.328 0.917 0.417 CB 1.358 13 residues pruned to eliminate duplicates Z: 12 12.095 1.888 0.595 0.365 0.909 0.455 CB 1.540 12 residues pruned to eliminate duplicates Z: 33 19.110 1.853 0.564 0.472 0.906 0.562 CA 1.324 33 residues pruned to eliminate duplicates Z: 70 31.651 1.915 0.621 0.502 0.884 0.536 CA 1.386 78 residues pruned to eliminate duplicates Z: 32 17.037 1.889 0.410 0.495 0.935 0.484 CA 1.235 32 residues pruned to eliminate duplicates Z: 57 28.704 1.968 0.494 0.545 0.911 0.607 CB 1.371 57 residues pruned to eliminate duplicates Z: 41 22.208 1.949 0.441 0.536 0.875 0.575 CA 1.379 41 residues pruned to eliminate duplicates Z: 41 23.225 1.907 0.624 0.541 0.875 0.450 CA 1.302 41 residues pruned to eliminate duplicates Z: 30 17.486 1.983 0.218 0.640 0.966 0.690 CA 1.221 48 residues pruned to eliminate duplicates Z: 35 23.422 2.006 0.505 0.622 0.971 0.559 CA 1.222 35 residues pruned to eliminate duplicates Z: 47 27.933 1.976 0.519 0.601 0.935 0.565 CA 1.333 47 residues pruned to eliminate duplicates Z: 35 26.842 2.021 0.514 0.655 0.971 0.676 CA 1.342 35 residues pruned to eliminate duplicates Z: 32 25.449 2.024 0.527 0.680 0.935 0.581 CA 1.339 32 residues pruned to eliminate duplicates Z: 19 17.595 1.997 0.590 0.658 1.000 0.556 CA 1.127 19 residues pruned to eliminate duplicates Z: 30 24.389 2.040 0.479 0.701 1.000 0.690 CA 1.250 30 residues pruned to eliminate duplicates Z: 24 23.583 2.037 0.683 0.653 1.000 0.565 CA 1.244 24 residues pruned to eliminate duplicates Z: 20 15.833 1.943 0.415 0.645 0.947 0.526 CA 1.218 20 residues pruned to eliminate duplicates Z: 39 24.598 1.988 0.494 0.597 0.895 0.658 CA 1.369 39 residues pruned to eliminate duplicates Z: 32 27.857 2.030 0.528 0.704 1.000 0.677 CA 1.340 32 residues pruned to eliminate duplicates Z: 33 19.757 1.948 0.451 0.600 0.875 0.562 CA 1.283 33 residues pruned to eliminate duplicates Z: 34 22.197 1.926 0.445 0.624 0.970 0.545 CA 1.274 34 residues pruned to eliminate duplicates Z: 23 16.900 1.971 0.467 0.621 1.000 0.636 CA 1.111 23 residues pruned to eliminate duplicates Z: 56 37.140 2.048 0.511 0.671 0.964 0.545 CA 1.434 56 residues pruned to eliminate duplicates Z: 46 28.280 2.030 0.493 0.643 0.889 0.600 CA 1.369 46 residues pruned to eliminate duplicates Z: 27 15.209 1.855 0.672 0.517 0.846 0.462 CA 1.117 27 residues pruned to eliminate duplicates Z: 42 27.334 2.004 0.596 0.564 0.878 0.561 CA 1.428 42 residues pruned to eliminate duplicates Z: 33 23.546 1.978 0.577 0.608 0.938 0.625 CA 1.285 33 residues pruned to eliminate duplicates Z: 38 22.800 1.994 0.438 0.571 1.000 0.622 CA 1.221 38 residues pruned to eliminate duplicates Z: 12 9.501 2.051 0.044 0.600 1.000 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 37 24.302 2.016 0.446 0.592 0.917 0.639 CA 1.387 37 residues pruned to eliminate duplicates Z: 37 26.681 2.015 0.537 0.601 0.944 0.556 CA 1.381 37 residues pruned to eliminate duplicates Z: 38 22.436 2.010 0.511 0.583 0.919 0.595 CA 1.221 38 residues pruned to eliminate duplicates Z: 46 30.230 2.031 0.530 0.649 0.911 0.667 CA 1.385 46 residues pruned to eliminate duplicates Z: 49 29.116 2.013 0.521 0.602 0.896 0.625 CA 1.390 49 residues pruned to eliminate duplicates Z: 52 29.681 1.988 0.669 0.538 0.902 0.588 CA 1.338 52 residues pruned to eliminate duplicates Z: 44 30.972 2.042 0.656 0.627 0.953 0.674 CA 1.301 44 residues pruned to eliminate duplicates Z: 46 29.538 2.016 0.617 0.623 0.911 0.667 CA 1.320 46 residues pruned to eliminate duplicates Z: 14 14.475 2.018 0.614 0.530 0.769 0.385 CA 1.556 14 residues pruned to eliminate duplicates Z: 48 25.810 1.976 0.534 0.614 0.872 0.532 CA 1.278 48 residues pruned to eliminate duplicates Z: 13 10.892 1.937 0.596 0.571 0.667 0.500 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 9.044 1.822 0.603 0.517 0.750 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 12 12.577 1.983 0.577 0.546 0.818 0.727 CA 1.418 23 residues pruned to eliminate duplicates Z: 31 22.506 2.035 0.559 0.617 0.800 0.600 CA 1.449 31 residues pruned to eliminate duplicates Z: 23 26.067 2.025 0.804 0.633 0.864 0.591 CB 1.555 23 residues pruned to eliminate duplicates Z: 53 30.389 2.051 0.594 0.589 0.885 0.481 CA 1.338 53 residues pruned to eliminate duplicates Z: 33 31.900 2.056 0.554 0.739 0.938 0.531 CA 1.519 45 residues pruned to eliminate duplicates Z: 16 12.077 2.028 0.427 0.421 0.800 0.533 CA 1.463 16 residues pruned to eliminate duplicates Z: 22 25.043 2.155 0.408 0.742 0.952 0.762 CB 1.523 22 residues pruned to eliminate duplicates Z: 30 29.466 2.058 0.513 0.682 0.966 0.552 CB 1.541 30 residues pruned to eliminate duplicates Z: 64 39.583 2.055 0.541 0.650 0.937 0.635 CA 1.463 75 residues pruned to eliminate duplicates Z: 28 28.293 2.058 0.563 0.776 0.889 0.778 CA 1.492 28 residues pruned to eliminate duplicates Z: 21 27.105 2.008 0.525 0.825 0.950 0.650 N 1.573 21 residues pruned to eliminate duplicates Z: 67 39.517 1.986 0.557 0.686 0.924 0.591 CB 1.435 67 residues pruned to eliminate duplicates Z: 44 31.488 2.045 0.423 0.666 0.907 0.651 CB 1.559 44 residues pruned to eliminate duplicates Z: 25 27.732 2.054 0.507 0.824 0.958 0.708 CA 1.441 25 residues pruned to eliminate duplicates Z: 21 25.307 2.041 0.519 0.898 0.900 0.850 CA 1.451 21 residues pruned to eliminate duplicates Z: 14 22.683 2.067 0.451 0.896 1.000 0.846 CA 1.502 14 residues pruned to eliminate duplicates Z: 27 27.349 2.024 0.522 0.784 0.923 0.692 CB 1.469 27 residues pruned to eliminate duplicates Z: 40 23.811 1.868 0.579 0.617 0.897 0.538 CB 1.289 40 residues pruned to eliminate duplicates Z: 31 26.246 2.003 0.555 0.689 0.867 0.600 N 1.493 31 residues pruned to eliminate duplicates Z: 24 24.596 1.919 0.720 0.770 0.913 0.609 N 1.341 24 residues pruned to eliminate duplicates Z: 23 23.804 1.912 0.737 0.749 0.909 0.545 CB 1.346 23 residues pruned to eliminate duplicates Z: 26 25.727 2.037 0.579 0.746 0.880 0.600 CA 1.459 26 residues pruned to eliminate duplicates Z: 36 35.168 2.029 0.666 0.770 0.971 0.657 CA 1.425 36 residues pruned to eliminate duplicates Z: 26 29.627 2.011 0.920 0.829 0.920 0.680 CB 1.255 26 residues pruned to eliminate duplicates Z: 34 28.094 1.945 0.663 0.761 0.848 0.545 CA 1.414 34 residues pruned to eliminate duplicates Z: 43 33.460 1.905 0.738 0.714 0.905 0.643 CB 1.420 43 residues pruned to eliminate duplicates Z: 54 34.935 1.915 0.698 0.739 0.925 0.679 CB 1.288 54 residues pruned to eliminate duplicates Z: 31 31.367 2.017 0.662 0.835 0.933 0.600 CA 1.372 31 residues pruned to eliminate duplicates Z: 36 34.729 2.024 0.697 0.816 0.943 0.771 CA 1.378 36 residues pruned to eliminate duplicates Z: 28 30.315 1.994 0.851 0.817 0.926 0.741 CB 1.297 28 residues pruned to eliminate duplicates Z: 7 4.344 1.504 1.560 0.083 0.833 0.500 CB 0.947 7 residues pruned to eliminate duplicates Z: 12 12.451 2.023 0.653 0.593 0.909 0.727 CA 1.130 12 residues pruned to eliminate duplicates Z: 16 24.855 2.072 0.989 0.792 0.933 0.800 CA 1.292 16 residues pruned to eliminate duplicates Z: 18 16.914 1.804 0.901 0.685 1.000 0.882 CA 1.010 18 residues pruned to eliminate duplicates Z: 22 23.773 1.901 0.759 0.706 0.905 0.714 N 1.422 22 residues pruned to eliminate duplicates Z: 17 18.853 1.959 0.995 0.589 0.812 0.625 CA 1.362 17 residues pruned to eliminate duplicates Z: 15 33.242 2.111 1.234 0.930 1.000 0.857 CA 1.317 15 residues pruned to eliminate duplicates Z: 15 31.222 2.123 1.150 0.862 1.000 0.786 CA 1.342 15 residues pruned to eliminate duplicates Z: 14 32.264 2.119 1.259 0.860 1.000 0.692 CA 1.375 14 residues pruned to eliminate duplicates Z: 28 28.378 1.848 1.095 0.706 0.926 0.778 CB 1.263 28 residues pruned to eliminate duplicates Z: 15 34.697 2.106 1.265 0.856 1.000 0.714 CA 1.435 15 residues pruned to eliminate duplicates Z: 15 37.665 2.110 1.185 0.930 1.000 0.857 CA 1.527 15 residues pruned to eliminate duplicates Z: 14 26.812 1.956 1.162 0.836 0.923 0.538 N 1.425 14 residues pruned to eliminate duplicates Z: 27 14.416 1.870 0.411 0.459 0.885 0.538 CB 1.264 29 residues pruned to eliminate duplicates Z: 10 7.843 1.769 0.279 0.746 1.000 0.667 CB 0.927 10 residues pruned to eliminate duplicates Z: 33 16.290 1.816 0.565 0.431 0.875 0.500 CB 1.243 32 residues pruned to eliminate duplicates Z: 9 9.294 1.736 0.697 0.617 1.000 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 25 11.888 1.870 0.245 0.503 0.875 0.500 CB 1.187 25 residues pruned to eliminate duplicates Z: 27 16.364 1.905 0.458 0.503 0.885 0.577 CB 1.303 27 residues pruned to eliminate duplicates Z: 26 13.044 1.858 0.365 0.503 0.800 0.520 CB 1.281 26 residues pruned to eliminate duplicates Z: 21 19.062 1.928 0.654 0.464 0.950 0.500 CA 1.459 20 residues pruned to eliminate duplicates Z: 8 9.394 1.803 0.601 0.609 1.000 0.857 CA 1.109 8 residues pruned to eliminate duplicates Z: 31 15.970 1.783 0.432 0.503 0.933 0.533 CB 1.221 31 residues pruned to eliminate duplicates Z: 20 13.799 1.989 0.399 0.426 0.842 0.526 CA 1.459 20 residues pruned to eliminate duplicates Z: 25 15.880 1.862 0.581 0.469 0.917 0.458 CA 1.240 26 residues pruned to eliminate duplicates Z: 10 10.375 1.904 0.157 0.799 1.000 0.778 CA 1.209 10 residues pruned to eliminate duplicates Z: 12 16.180 2.025 0.769 0.485 1.000 0.455 CB 1.383 12 residues pruned to eliminate duplicates Z: 24 15.686 1.849 0.585 0.491 0.913 0.478 CB 1.233 24 residues pruned to eliminate duplicates Z: 26 19.186 1.921 0.633 0.536 1.000 0.600 CB 1.181 26 residues pruned to eliminate duplicates Z: 29 23.225 1.888 0.642 0.532 0.964 0.714 CA 1.422 33 residues pruned to eliminate duplicates Z: 13 15.231 1.860 0.847 0.732 0.833 0.250 CB 1.246 13 residues pruned to eliminate duplicates Z: 22 17.177 1.938 0.637 0.472 0.905 0.571 CB 1.344 22 residues pruned to eliminate duplicates Z: 25 16.419 1.889 0.500 0.538 0.917 0.500 CB 1.243 25 residues pruned to eliminate duplicates Z: 7 6.469 1.786 0.517 0.311 0.833 0.500 N 1.442 7 residues pruned to eliminate duplicates Z: 16 14.130 2.016 0.721 0.339 0.800 0.333 CA 1.565 16 residues pruned to eliminate duplicates Z: 19 9.156 1.664 0.771 0.374 0.722 0.278 N 1.159 19 residues pruned to eliminate duplicates Z: 6 4.261 1.564 0.286 0.310 1.000 0.400 CA 1.170 6 residues pruned to eliminate duplicates Z: 9 6.387 1.684 0.782 0.295 0.875 0.500 N 1.081 9 residues pruned to eliminate duplicates Z: 7 7.497 1.486 0.773 0.567 1.000 0.500 N 1.089 7 residues pruned to eliminate duplicates Z: 26 29.075 2.200 0.469 0.636 0.960 0.720 CB 1.650 27 residues pruned to eliminate duplicates Z: 8 5.505 1.558 0.841 0.380 0.857 0.143 CB 0.961 8 residues pruned to eliminate duplicates Z: 27 28.253 2.191 0.483 0.580 0.923 0.577 CB 1.710 27 residues pruned to eliminate duplicates Z: 27 27.400 2.138 0.505 0.593 0.923 0.615 CB 1.656 27 residues pruned to eliminate duplicates Z: 26 26.163 2.198 0.401 0.583 0.920 0.600 CB 1.705 26 residues pruned to eliminate duplicates Z: 29 28.224 2.137 0.545 0.575 0.964 0.643 CB 1.558 29 residues pruned to eliminate duplicates Z: 26 30.144 2.194 0.579 0.651 0.920 0.640 CB 1.643 26 residues pruned to eliminate duplicates Z: 28 29.404 2.160 0.562 0.590 0.963 0.593 CB 1.597 28 residues pruned to eliminate duplicates Z: 27 28.760 2.193 0.629 0.558 0.885 0.500 CB 1.687 27 residues pruned to eliminate duplicates Z: 29 26.758 2.138 0.564 0.527 0.893 0.536 CB 1.650 27 residues pruned to eliminate duplicates Z: 15 24.517 2.201 0.631 0.815 0.929 0.643 CB 1.496 15 residues pruned to eliminate duplicates Z: 26 30.263 2.146 0.645 0.645 0.960 0.560 CB 1.559 26 residues pruned to eliminate duplicates Z: 27 29.365 2.175 0.692 0.581 0.885 0.538 CB 1.636 27 residues pruned to eliminate duplicates Z: 30 26.255 1.991 0.618 0.567 0.966 0.552 CB 1.469 30 residues pruned to eliminate duplicates Z: 25 30.443 2.165 0.740 0.622 0.958 0.542 CB 1.535 25 residues pruned to eliminate duplicates Z: 28 28.249 2.167 0.604 0.567 0.926 0.556 CB 1.582 28 residues pruned to eliminate duplicates Z: 25 31.125 2.199 0.593 0.620 1.000 0.625 CB 1.620 25 residues pruned to eliminate duplicates Z: 10 7.684 1.849 0.167 0.361 1.000 0.222 CB 1.378 10 residues pruned to eliminate duplicates Z: 18 28.094 2.207 0.532 0.737 1.000 0.588 CB 1.629 18 residues pruned to eliminate duplicates Z: 28 28.427 2.152 0.533 0.545 0.963 0.481 CB 1.647 28 residues pruned to eliminate duplicates Z: 27 29.017 2.171 0.577 0.581 1.000 0.577 CB 1.537 27 residues pruned to eliminate duplicates Z: 13 10.544 1.924 0.389 0.359 1.000 0.417 CA 1.326 13 residues pruned to eliminate duplicates Z: 27 31.288 2.138 0.743 0.578 0.962 0.654 CB 1.589 27 residues pruned to eliminate duplicates 371 residues left after pruning, divided into chains as follows: A: 19 B: 13 C: 93 D: 7 E: 11 F: 9 G: 13 H: 17 I: 42 J: 10 K: 26 L: 31 M: 27 N: 53 CC for partial structure against native data = 25.08 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.470, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2817 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 574 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.699 2.091 0.272 0.806 0.941 0.647 CB 1.462 B: 15 25.673 2.118 0.578 0.864 0.929 0.786 CB 1.621 18 residues pruned to eliminate duplicates C: 12 17.142 1.963 0.500 0.830 0.909 0.636 CA 1.452 D: 29 29.951 2.000 0.671 0.889 0.964 0.643 CB 1.264 E: 15 18.953 2.187 0.407 0.815 0.929 0.714 CB 1.348 15 residues pruned to eliminate duplicates F: 17 13.713 1.823 0.359 0.757 0.875 0.500 CB 1.258 17 residues pruned to eliminate duplicates G: 15 15.677 1.757 0.909 0.873 1.000 0.857 CA 0.910 H: 11 27.568 2.111 0.983 0.841 0.900 0.500 CB 1.725 I: 8 12.657 1.979 0.583 0.613 0.857 0.714 O 1.601 J: 15 20.134 2.193 0.389 0.851 0.857 0.714 CB 1.526 15 residues pruned to eliminate duplicates K: 17 30.363 1.999 1.114 0.874 0.938 0.812 CA 1.394 L: 12 16.812 1.893 0.516 0.873 0.909 0.727 CA 1.416 12 residues pruned to eliminate duplicates M: 29 30.088 2.034 0.643 0.891 0.964 0.500 CB 1.268 29 residues pruned to eliminate duplicates N: 18 20.142 2.119 0.363 0.771 0.941 0.882 CB 1.414 15 residues pruned to eliminate duplicates O: 15 34.365 2.143 1.138 0.923 1.000 0.857 CA 1.409 17 residues pruned to eliminate duplicates P: 11 13.729 2.015 0.583 0.778 0.900 0.700 CA 1.183 11 residues pruned to eliminate duplicates Q: 11 16.407 1.977 0.484 0.890 0.900 0.600 CB 1.413 10 residues pruned to eliminate duplicates R: 19 18.996 1.942 0.561 0.872 0.889 0.611 CB 1.211 19 residues pruned to eliminate duplicates S: 12 12.567 1.846 0.460 0.885 1.000 1.000 CB 1.015 12 residues pruned to eliminate duplicates T: 11 15.281 2.056 0.105 0.902 1.000 0.900 CA 1.516 11 residues pruned to eliminate duplicates U: 18 22.033 2.145 0.280 0.769 0.941 0.706 CB 1.629 18 residues pruned to eliminate duplicates V: 18 26.692 2.060 0.672 0.854 0.941 0.706 CB 1.475 18 residues pruned to eliminate duplicates W: 27 25.970 2.154 0.452 0.579 0.962 0.615 CB 1.569 18 residues pruned to eliminate duplicates X: 18 14.358 1.976 0.569 0.830 0.765 0.529 CB 1.104 18 residues pruned to eliminate duplicates Y: 15 35.169 2.125 1.006 0.921 1.000 0.786 CA 1.552 15 residues pruned to eliminate duplicates Z: 9 8.697 1.923 0.599 0.454 0.625 0.500 CA 1.676 9 residues pruned to eliminate duplicates Z: 12 14.176 1.944 0.144 0.893 1.000 0.909 CB 1.379 12 residues pruned to eliminate duplicates Z: 25 27.361 2.040 0.481 0.932 1.000 0.958 CB 1.291 25 residues pruned to eliminate duplicates Z: 11 12.065 1.904 0.158 0.915 1.000 1.000 CA 1.223 Z: 7 12.153 2.092 0.307 0.840 1.000 0.833 CB 1.354 Z: 21 15.542 1.850 0.454 0.543 0.950 0.650 CA 1.305 Z: 11 9.635 1.768 0.646 0.513 0.800 0.400 CB 1.291 Z: 32 32.885 2.004 0.608 0.916 0.968 0.839 CB 1.337 29 residues pruned to eliminate duplicates Z: 25 29.309 1.988 0.808 0.933 0.958 0.667 CB 1.212 25 residues pruned to eliminate duplicates Z: 28 25.293 1.983 0.394 0.887 1.000 0.852 CB 1.269 28 residues pruned to eliminate duplicates Z: 23 23.852 2.110 0.514 0.564 0.909 0.500 CA 1.646 23 residues pruned to eliminate duplicates Z: 11 12.444 1.949 0.834 0.452 0.800 0.500 CB 1.445 Z: 16 14.369 1.692 0.632 0.861 0.933 0.733 CB 1.058 Z: 9 11.416 2.099 0.397 0.835 0.875 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 47 44.602 2.038 0.769 0.885 0.957 0.761 CA 1.377 47 residues pruned to eliminate duplicates Z: 18 23.777 2.033 0.628 0.832 0.941 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 10 11.155 1.921 0.374 0.833 0.889 0.556 CA 1.189 Z: 10 15.217 1.845 0.435 0.840 1.000 0.556 N 1.429 11 residues pruned to eliminate duplicates Z: 26 27.683 2.058 0.589 0.919 0.880 0.760 CB 1.357 26 residues pruned to eliminate duplicates Z: 14 23.694 2.157 0.572 0.832 0.923 0.769 CB 1.575 14 residues pruned to eliminate duplicates Z: 18 22.567 2.120 0.380 0.788 0.941 0.706 CB 1.543 18 residues pruned to eliminate duplicates Z: 13 9.308 1.833 0.402 0.834 0.917 0.833 CA 0.855 13 residues pruned to eliminate duplicates Z: 7 12.040 2.199 0.554 0.532 1.000 0.500 CB 1.393 Z: 6 7.602 2.093 -0.012 0.461 1.000 0.800 CB 1.711 6 residues pruned to eliminate duplicates Z: 11 13.966 1.918 0.635 0.896 1.000 1.000 CB 1.009 11 residues pruned to eliminate duplicates Z: 10 18.924 1.848 0.949 0.859 1.000 0.778 CA 1.289 10 residues pruned to eliminate duplicates Z: 11 6.223 1.534 0.439 0.511 0.700 0.600 CA 1.260 Z: 27 21.986 2.190 0.339 0.596 0.846 0.615 CB 1.586 27 residues pruned to eliminate duplicates Z: 18 12.728 1.827 0.413 0.674 0.765 0.471 CB 1.332 12 residues pruned to eliminate duplicates Z: 28 30.583 2.010 0.963 0.893 0.889 0.370 CB 1.204 28 residues pruned to eliminate duplicates Z: 29 23.572 2.077 0.463 0.514 0.964 0.571 CB 1.499 29 residues pruned to eliminate duplicates Z: 19 22.550 2.105 0.547 0.771 0.833 0.778 CB 1.541 19 residues pruned to eliminate duplicates Z: 15 16.198 1.739 0.569 0.892 0.929 0.857 CA 1.228 16 residues pruned to eliminate duplicates Z: 49 39.579 1.973 0.746 0.900 0.896 0.750 CB 1.323 49 residues pruned to eliminate duplicates Z: 27 30.088 1.987 0.540 0.918 0.962 0.846 CB 1.414 27 residues pruned to eliminate duplicates Z: 8 14.147 2.031 0.552 0.606 1.000 0.857 CB 1.534 10 residues pruned to eliminate duplicates Z: 25 14.789 1.956 0.378 0.457 0.833 0.417 CA 1.403 12 residues pruned to eliminate duplicates Z: 13 11.472 1.863 0.602 0.447 0.833 0.500 CA 1.407 13 residues pruned to eliminate duplicates Z: 19 13.049 1.804 0.279 0.523 0.944 0.778 CB 1.380 19 residues pruned to eliminate duplicates Z: 20 12.214 1.883 0.425 0.501 0.737 0.526 CA 1.415 20 residues pruned to eliminate duplicates Z: 10 11.090 1.856 0.138 0.865 1.000 1.000 CB 1.283 7 residues pruned to eliminate duplicates Z: 12 20.101 1.998 0.663 0.801 1.000 0.545 CA 1.401 18 residues pruned to eliminate duplicates Z: 9 5.057 1.981 0.040 0.279 0.875 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 12 15.718 1.978 0.535 0.782 0.909 0.455 CB 1.340 10 residues pruned to eliminate duplicates Z: 16 28.727 1.990 1.140 0.921 1.000 0.933 CA 1.226 15 residues pruned to eliminate duplicates Z: 12 12.456 1.804 0.370 0.885 1.000 0.545 CA 1.097 12 residues pruned to eliminate duplicates Z: 13 8.579 1.753 0.598 0.334 0.833 0.333 CA 1.271 14 residues pruned to eliminate duplicates Z: 18 22.184 1.879 0.852 0.777 0.941 0.588 CA 1.287 18 residues pruned to eliminate duplicates Z: 11 10.475 1.847 0.249 0.823 0.900 0.900 CA 1.206 11 residues pruned to eliminate duplicates Z: 13 22.002 1.857 0.749 0.925 1.000 0.583 CA 1.372 13 residues pruned to eliminate duplicates Z: 11 14.061 1.946 0.402 0.910 1.000 0.800 CB 1.156 Z: 7 7.586 1.750 0.262 0.642 1.000 0.833 O 1.228 Z: 11 7.652 1.695 0.481 0.553 0.900 0.300 CA 1.017 11 residues pruned to eliminate duplicates Z: 7 3.573 1.547 0.612 0.275 0.833 0.333 N 0.905 Z: 16 14.276 1.730 0.525 0.824 0.867 0.800 CB 1.217 15 residues pruned to eliminate duplicates Z: 9 12.405 1.824 0.872 0.636 0.875 0.750 CA 1.293 13 residues pruned to eliminate duplicates Z: 13 12.610 1.863 0.641 0.842 0.917 0.750 CA 0.968 13 residues pruned to eliminate duplicates Z: 7 11.610 1.848 0.634 0.863 1.000 1.000 CA 1.152 Z: 12 14.263 1.848 0.647 0.890 1.000 0.727 CA 1.017 11 residues pruned to eliminate duplicates Z: 10 12.578 1.942 0.675 0.865 0.889 0.778 CB 1.062 10 residues pruned to eliminate duplicates Z: 11 11.051 1.477 0.566 0.886 1.000 0.800 CB 1.090 7 residues pruned to eliminate duplicates Z: 8 3.306 1.533 0.603 0.309 0.571 0.571 N 1.101 Z: 34 28.019 1.993 0.520 0.924 0.970 0.667 CB 1.167 34 residues pruned to eliminate duplicates Z: 12 21.648 1.902 0.792 0.822 1.000 0.727 CA 1.448 10 residues pruned to eliminate duplicates Z: 11 9.222 1.787 0.113 0.900 0.900 0.800 CA 1.163 11 residues pruned to eliminate duplicates Z: 19 17.756 1.671 0.633 0.867 0.944 0.611 CB 1.188 16 residues pruned to eliminate duplicates Z: 10 12.688 1.834 0.241 0.896 1.000 0.667 CA 1.332 10 residues pruned to eliminate duplicates Z: 10 14.096 2.088 0.061 0.919 1.000 0.889 CA 1.495 10 residues pruned to eliminate duplicates Z: 13 6.603 1.714 -0.012 0.654 0.833 0.750 N 1.169 Z: 18 9.141 1.826 0.101 0.469 0.941 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 9 9.159 1.851 0.313 0.851 1.000 0.750 CA 0.986 9 residues pruned to eliminate duplicates Z: 7 10.116 2.108 0.055 0.825 1.000 0.667 CB 1.401 7 residues pruned to eliminate duplicates Z: 7 5.908 1.779 0.453 0.839 0.833 0.833 CB 0.836 Z: 7 5.372 1.526 0.222 0.826 1.000 0.833 CA 0.887 6 residues pruned to eliminate duplicates Z: 21 17.809 1.856 0.619 0.604 0.950 0.800 CB 1.263 21 residues pruned to eliminate duplicates Z: 10 12.134 1.946 0.569 0.852 0.778 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 8 6.297 1.708 0.170 0.734 1.000 0.571 CB 0.965 Z: 6 5.584 1.805 0.173 0.814 1.000 1.000 CB 0.898 Z: 13 13.816 1.729 0.675 0.830 0.833 0.750 CB 1.242 10 residues pruned to eliminate duplicates Z: 25 16.826 1.990 0.377 0.501 0.875 0.542 CA 1.432 21 residues pruned to eliminate duplicates Z: 6 4.051 1.778 0.004 0.455 1.000 0.400 CB 1.063 Z: 12 8.673 1.751 0.320 0.868 0.909 0.364 CA 0.910 12 residues pruned to eliminate duplicates Z: 9 19.465 1.900 1.099 0.860 1.000 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 18 14.048 1.911 0.196 0.713 0.941 0.412 CA 1.306 18 residues pruned to eliminate duplicates Z: 11 9.238 1.743 0.287 0.867 1.000 0.800 CB 0.953 11 residues pruned to eliminate duplicates Z: 16 25.240 2.045 0.855 0.916 0.933 0.733 CA 1.299 16 residues pruned to eliminate duplicates Z: 10 15.532 1.905 0.467 0.844 1.000 0.889 CB 1.378 10 residues pruned to eliminate duplicates Z: 12 19.918 2.038 0.865 0.922 1.000 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 11 12.758 1.872 0.453 0.737 0.900 0.600 CA 1.333 11 residues pruned to eliminate duplicates Z: 16 21.935 1.957 1.016 0.833 0.867 0.467 CA 1.243 16 residues pruned to eliminate duplicates Z: 8 7.778 1.735 0.484 0.828 0.857 0.571 CB 1.003 8 residues pruned to eliminate duplicates Z: 7 4.399 1.649 0.421 0.327 0.833 0.500 N 1.112 Z: 15 18.006 1.769 0.577 0.894 0.929 0.857 CA 1.333 15 residues pruned to eliminate duplicates Z: 17 29.858 1.961 0.941 0.896 1.000 0.812 CA 1.405 17 residues pruned to eliminate duplicates Z: 6 2.476 1.254 -0.201 0.604 1.000 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 10 6.759 1.727 0.364 0.464 1.000 0.556 CB 0.993 Z: 11 11.944 1.868 0.326 0.806 1.000 0.800 CA 1.167 11 residues pruned to eliminate duplicates Z: 8 10.743 1.670 0.965 0.588 0.857 0.714 N 1.327 16 residues pruned to eliminate duplicates 6 1.960 1.413 0.489 0.472 0.600 0.400 CB 0.715 ? Z: 9 5.536 1.846 0.067 0.397 0.750 0.500 N 1.477 9 residues pruned to eliminate duplicates Z: 12 29.329 2.219 0.944 0.931 1.000 0.909 CB 1.432 12 residues pruned to eliminate duplicates Z: 10 7.548 1.926 -0.024 0.778 1.000 0.556 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 4.836 1.768 0.575 0.488 0.800 0.400 CB 0.983 Z: 16 28.955 2.039 1.012 0.900 1.000 0.867 CA 1.301 16 residues pruned to eliminate duplicates Z: 10 8.313 1.645 0.410 0.842 0.889 0.556 CA 1.001 7 residues pruned to eliminate duplicates Z: 6 5.562 1.508 0.258 0.844 1.000 0.800 N 0.976 Z: 12 8.442 1.797 0.239 0.374 1.000 0.727 CB 1.308 Z: 12 13.631 1.713 0.674 0.874 1.000 0.818 CA 1.043 12 residues pruned to eliminate duplicates Z: 14 13.793 1.809 0.439 0.917 1.000 0.846 CA 1.037 14 residues pruned to eliminate duplicates Z: 13 12.639 1.920 0.368 0.713 0.917 0.667 CA 1.250 13 residues pruned to eliminate duplicates Z: 7 8.831 1.893 0.058 0.835 1.000 0.833 CA 1.348 Z: 30 29.292 2.014 0.694 0.909 0.966 0.690 CB 1.172 30 residues pruned to eliminate duplicates Z: 15 14.943 1.865 0.363 0.788 0.929 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 10 6.298 1.744 -0.197 0.773 1.000 0.778 N 1.178 10 residues pruned to eliminate duplicates Z: 17 9.420 1.829 0.496 0.394 0.750 0.438 CA 1.283 11 residues pruned to eliminate duplicates Z: 7 4.264 1.623 0.208 0.752 1.000 0.667 CB 0.709 7 residues pruned to eliminate duplicates Z: 14 15.048 1.855 0.784 0.841 0.923 0.385 CA 1.019 14 residues pruned to eliminate duplicates Z: 7 3.804 1.400 0.119 0.525 0.833 0.667 CA 1.161 Z: 15 11.843 1.940 0.345 0.506 0.929 0.714 CB 1.299 15 residues pruned to eliminate duplicates Z: 16 27.919 2.142 0.515 0.889 1.000 0.867 CB 1.599 16 residues pruned to eliminate duplicates Z: 12 13.405 1.896 0.774 0.834 0.909 0.636 CA 0.991 12 residues pruned to eliminate duplicates Z: 11 8.534 1.844 0.216 0.708 0.900 0.600 CB 1.106 10 residues pruned to eliminate duplicates Z: 9 5.407 1.495 0.205 0.738 0.875 0.625 CB 0.980 Z: 9 3.804 1.543 0.357 0.310 0.625 0.500 N 1.269 Z: 17 10.866 1.712 0.446 0.545 0.812 0.688 N 1.292 17 residues pruned to eliminate duplicates Z: 26 28.226 1.965 0.715 0.906 0.920 0.720 CB 1.295 26 residues pruned to eliminate duplicates Z: 17 26.824 1.993 0.743 0.854 0.938 0.812 N 1.521 17 residues pruned to eliminate duplicates Z: 9 3.345 1.425 0.201 0.388 0.750 0.375 CA 1.038 Z: 6 4.646 1.799 0.355 0.384 1.000 0.600 CB 0.965 Z: 8 10.939 1.904 0.477 0.603 1.000 0.429 CB 1.333 7 residues pruned to eliminate duplicates Z: 18 13.573 1.908 0.317 0.462 1.000 0.824 CB 1.362 18 residues pruned to eliminate duplicates Z: 14 7.774 1.851 0.356 0.535 0.769 0.385 CB 1.079 9 residues pruned to eliminate duplicates Z: 15 9.161 1.813 0.243 0.436 0.857 0.500 CB 1.354 15 residues pruned to eliminate duplicates Z: 8 6.411 1.647 0.064 0.722 1.000 0.714 N 1.132 7 residues pruned to eliminate duplicates Z: 6 5.698 1.654 0.145 0.838 1.000 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 10 12.795 1.832 0.507 0.840 1.000 0.667 CA 1.153 9 residues pruned to eliminate duplicates Z: 15 14.731 1.943 0.613 0.501 0.857 0.643 CB 1.464 13 residues pruned to eliminate duplicates Z: 8 3.018 1.507 0.259 0.198 1.000 0.714 CB 0.862 9 1.789 1.130 0.401 0.229 0.750 0.250 CB 0.730 ? Z: 10 5.499 1.665 0.563 0.435 0.667 0.556 O 1.130 10 residues pruned to eliminate duplicates Z: 7 7.611 1.792 0.113 0.712 1.000 0.667 CB 1.286 Z: 10 7.862 1.755 0.291 0.527 0.889 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 8 5.492 1.666 0.130 0.653 0.857 0.286 CA 1.115 8 residues pruned to eliminate duplicates Z: 9 6.693 1.716 0.154 0.828 1.000 0.750 CB 0.900 8 residues pruned to eliminate duplicates Z: 7 3.292 1.493 0.277 0.764 0.833 0.667 CB 0.670 7 residues pruned to eliminate duplicates Z: 12 12.168 1.831 0.269 0.746 1.000 0.545 CB 1.267 12 residues pruned to eliminate duplicates Z: 8 9.598 1.779 0.472 0.829 1.000 0.714 CA 1.042 8 residues pruned to eliminate duplicates Z: 6 3.832 1.612 0.284 0.545 1.000 0.600 CB 0.792 Z: 6 3.027 1.390 -0.027 0.787 1.000 1.000 CB 0.778 Z: 6 5.070 1.564 0.691 0.411 0.800 0.600 CA 1.177 Z: 15 15.075 1.781 0.730 0.895 1.000 0.571 CA 0.937 15 residues pruned to eliminate duplicates Z: 7 6.624 1.485 0.609 0.782 1.000 1.000 CB 0.882 Z: 12 15.953 2.013 0.416 0.804 0.909 0.636 CA 1.423 12 residues pruned to eliminate duplicates Z: 6 4.312 1.457 0.397 0.516 1.000 0.600 CB 0.932 Z: 11 4.089 1.515 0.810 0.318 0.700 0.300 N 0.824 9 residues pruned to eliminate duplicates Z: 9 3.016 1.375 0.208 0.331 0.875 0.375 CB 0.883 Z: 16 6.069 1.726 0.075 0.490 0.933 0.600 CB 0.915 16 residues pruned to eliminate duplicates Z: 14 13.072 1.814 0.189 0.884 1.000 0.769 CA 1.214 14 residues pruned to eliminate duplicates Z: 8 5.658 1.658 0.243 0.744 0.857 0.571 CB 0.973 8 residues pruned to eliminate duplicates 6 1.498 1.277 0.728 0.299 0.800 0.600 CB 0.475 ? Z: 8 8.112 1.789 0.140 0.844 0.857 0.714 CA 1.304 8 residues pruned to eliminate duplicates Z: 7 3.892 1.584 0.233 0.674 0.833 0.667 CB 0.831 5 residues pruned to eliminate duplicates Z: 19 15.104 1.734 0.726 0.573 0.944 0.667 CA 1.174 19 residues pruned to eliminate duplicates Z: 9 12.313 1.873 0.741 0.609 1.000 0.500 CB 1.204 9 residues pruned to eliminate duplicates Z: 25 36.409 2.039 0.702 0.921 1.000 0.917 CB 1.507 25 residues pruned to eliminate duplicates Z: 16 14.643 1.775 0.619 0.744 0.867 0.533 CA 1.221 16 residues pruned to eliminate duplicates Z: 9 5.177 1.486 0.331 0.299 1.000 0.625 CB 1.159 Z: 8 6.305 1.304 0.667 0.704 0.857 0.714 CB 1.063 Z: 8 4.785 1.662 0.134 0.547 0.714 0.571 CB 1.283 9 residues pruned to eliminate duplicates Z: 9 14.463 1.754 0.734 0.892 0.875 0.750 CA 1.380 10 residues pruned to eliminate duplicates Z: 14 12.543 1.755 0.768 0.874 0.923 0.692 CA 0.883 14 residues pruned to eliminate duplicates Z: 7 7.291 1.351 0.980 0.702 0.833 0.333 CA 1.111 4 residues pruned to eliminate duplicates Z: 11 5.256 1.605 0.321 0.345 0.800 0.500 CB 1.159 Z: 11 11.984 1.892 0.285 0.898 1.000 0.700 CA 1.115 11 residues pruned to eliminate duplicates Z: 18 15.608 1.664 0.840 0.803 0.941 0.471 CB 1.008 18 residues pruned to eliminate duplicates Z: 9 3.143 1.379 1.090 0.300 0.625 0.375 CB 0.771 Z: 10 3.927 1.548 0.278 0.280 0.778 0.556 CB 1.091 9 residues pruned to eliminate duplicates Z: 7 3.580 1.676 0.144 0.664 0.833 0.667 CB 0.786 Z: 15 6.875 1.544 0.333 0.383 0.929 0.571 CB 1.089 Z: 10 9.001 1.693 0.688 0.836 0.778 0.556 CB 1.011 10 residues pruned to eliminate duplicates Z: 7 7.164 1.863 0.126 0.823 1.000 0.833 CA 1.053 7 residues pruned to eliminate duplicates Z: 9 9.401 1.619 0.572 0.761 0.875 0.625 CB 1.183 8 residues pruned to eliminate duplicates Z: 12 20.927 1.929 0.669 0.735 1.000 0.727 CA 1.586 12 residues pruned to eliminate duplicates Z: 12 15.896 1.851 1.095 0.892 0.818 0.545 CA 1.085 13 residues pruned to eliminate duplicates Z: 20 14.682 1.731 0.602 0.553 0.947 0.632 CB 1.218 16 residues pruned to eliminate duplicates Z: 11 13.662 2.087 0.423 0.775 0.900 0.700 CA 1.268 11 residues pruned to eliminate duplicates Z: 14 12.032 1.634 0.971 0.384 1.000 0.538 CB 1.172 12 residues pruned to eliminate duplicates Z: 29 23.336 1.931 0.573 0.596 0.893 0.607 CB 1.484 24 residues pruned to eliminate duplicates Z: 17 11.738 1.623 0.341 0.685 0.938 0.812 CA 1.213 17 residues pruned to eliminate duplicates Z: 16 23.503 1.892 0.872 0.822 1.000 0.600 CA 1.297 16 residues pruned to eliminate duplicates Z: 7 5.973 1.643 0.227 0.699 1.000 0.667 CA 1.009 7 residues pruned to eliminate duplicates Z: 23 21.917 2.009 0.515 0.589 0.955 0.545 CA 1.477 24 residues pruned to eliminate duplicates Z: 8 2.842 1.606 -0.064 0.393 0.714 0.429 CB 1.120 Z: 12 5.653 1.489 -0.060 0.617 1.000 0.364 CB 1.090 3 residues pruned to eliminate duplicates Z: 16 15.462 1.833 0.468 0.679 0.867 0.800 CB 1.452 17 residues pruned to eliminate duplicates Z: 6 6.951 1.688 0.722 0.556 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 13 6.676 1.410 0.826 0.415 0.750 0.583 N 1.090 Z: 7 3.469 1.487 0.350 0.321 0.833 0.500 CB 1.031 Z: 9 11.783 1.747 0.693 0.891 1.000 0.625 CA 1.013 8 residues pruned to eliminate duplicates Z: 6 6.873 1.439 0.720 0.700 1.000 0.600 CA 1.035 Z: 7 2.272 1.307 0.329 0.402 0.833 0.500 CB 0.710 Z: 9 9.679 1.725 0.559 0.881 0.875 0.625 CA 1.053 9 residues pruned to eliminate duplicates Z: 7 3.706 1.477 0.265 0.418 0.667 0.500 CB 1.323 Z: 9 3.113 1.575 0.177 0.376 0.875 0.375 CB 0.775 9 residues pruned to eliminate duplicates Z: 6 4.031 1.716 0.311 0.617 0.800 0.400 CB 0.896 Z: 8 4.317 1.659 -0.050 0.715 0.857 0.857 N 0.994 Z: 30 16.156 1.877 0.450 0.503 0.828 0.448 CA 1.327 32 residues pruned to eliminate duplicates 7 1.862 1.306 0.393 0.291 0.667 0.500 C 0.793 ? Z: 16 13.531 1.883 0.513 0.870 0.933 0.733 CA 0.959 16 residues pruned to eliminate duplicates Z: 8 4.289 1.418 0.584 0.477 0.714 0.571 O 1.035 Z: 7 3.957 1.543 0.152 0.348 0.833 0.500 CA 1.286 Z: 8 2.311 1.456 0.423 0.322 0.571 0.429 CB 0.897 Z: 9 13.042 1.910 0.521 0.615 1.000 0.750 CA 1.424 9 residues pruned to eliminate duplicates Z: 25 18.291 1.994 0.467 0.478 0.875 0.500 CA 1.492 25 residues pruned to eliminate duplicates Z: 12 18.156 1.911 0.452 0.915 1.000 0.727 CA 1.395 12 residues pruned to eliminate duplicates Z: 6 2.875 1.376 0.414 0.464 0.800 0.600 N 0.857 Z: 12 6.920 1.574 0.405 0.480 0.818 0.636 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 8.247 1.625 0.693 0.515 1.000 0.571 CA 1.116 7 residues pruned to eliminate duplicates Z: 12 12.363 1.879 0.645 0.550 1.000 0.727 CB 1.149 7 residues pruned to eliminate duplicates Z: 20 18.490 1.882 0.710 0.524 0.895 0.632 CB 1.438 34 residues pruned to eliminate duplicates Z: 6 4.174 1.455 0.335 0.569 1.000 0.800 N 0.899 Z: 13 13.458 1.887 0.655 0.854 1.000 0.500 CA 0.919 13 residues pruned to eliminate duplicates Z: 18 23.568 2.169 0.534 0.652 1.000 0.706 CB 1.492 18 residues pruned to eliminate duplicates Z: 8 9.045 2.014 0.446 0.492 0.857 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 14 18.344 1.826 0.568 0.939 1.000 0.692 CB 1.235 14 residues pruned to eliminate duplicates Z: 26 22.391 2.013 0.597 0.614 0.920 0.600 CA 1.360 26 residues pruned to eliminate duplicates Z: 8 6.519 1.384 0.444 0.579 1.000 0.571 N 1.143 19 residues pruned to eliminate duplicates Z: 8 5.460 1.723 0.269 0.889 1.000 0.857 CA 0.679 8 residues pruned to eliminate duplicates Z: 15 12.299 1.754 0.426 0.577 1.000 0.500 CB 1.220 15 residues pruned to eliminate duplicates 9 1.809 1.525 -0.221 0.243 0.875 0.250 CB 0.828 ? 8 1.909 1.423 0.326 0.266 0.571 0.429 CB 0.874 ? Z: 7 3.342 1.293 0.587 0.396 0.833 0.500 N 0.890 Z: 16 17.243 1.741 0.878 0.888 1.000 0.733 CB 0.981 15 residues pruned to eliminate duplicates Z: 10 10.632 1.845 0.314 0.867 0.889 0.889 CA 1.203 10 residues pruned to eliminate duplicates Z: 6 3.715 1.528 0.221 0.643 1.000 0.400 CB 0.779 6 residues pruned to eliminate duplicates Z: 7 6.882 1.715 0.618 0.500 0.833 0.833 CB 1.215 7 residues pruned to eliminate duplicates 6 1.285 1.440 -0.229 0.572 0.600 0.600 CB 0.805 ? Z: 16 17.747 1.967 0.668 0.867 0.867 0.733 CA 1.178 16 residues pruned to eliminate duplicates Z: 13 13.347 1.797 0.525 0.898 1.000 0.750 CA 1.005 13 residues pruned to eliminate duplicates Z: 12 7.925 1.715 0.172 0.867 1.000 0.727 CA 0.869 12 residues pruned to eliminate duplicates Z: 6 5.292 1.240 0.938 0.816 0.800 0.400 CA 0.935 Z: 22 20.898 2.063 0.313 0.906 1.000 0.810 CB 1.198 22 residues pruned to eliminate duplicates Z: 16 14.062 1.717 0.447 0.882 0.867 0.667 CA 1.220 16 residues pruned to eliminate duplicates Z: 6 6.936 1.812 0.383 0.766 1.000 1.000 CB 0.978 Z: 7 8.100 1.564 0.600 0.532 1.000 0.667 N 1.281 Z: 8 5.441 1.843 0.138 0.454 0.857 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 12 23.549 1.916 0.968 0.875 0.909 0.273 N 1.507 Z: 9 3.340 1.412 0.207 0.395 0.875 0.625 N 0.885 Z: 6 3.429 1.249 0.555 0.648 0.800 0.400 CB 0.860 Z: 6 3.382 1.557 0.307 0.411 0.800 0.400 CB 1.020 Z: 7 7.482 1.539 0.342 0.820 1.000 0.833 CB 1.121 6 residues pruned to eliminate duplicates Z: 10 6.053 1.469 0.347 0.455 1.000 0.556 CB 1.068 Z: 10 9.062 1.457 0.689 0.757 1.000 0.778 CB 0.976 16 residues pruned to eliminate duplicates Z: 20 10.077 1.714 0.455 0.425 0.789 0.684 CB 1.270 20 residues pruned to eliminate duplicates Z: 6 2.902 1.126 0.390 0.663 1.000 1.000 N 0.713 Z: 20 11.395 1.697 0.391 0.564 0.895 0.684 CB 1.164 20 residues pruned to eliminate duplicates Z: 12 5.208 1.567 0.566 0.223 0.727 0.273 CB 1.216 6 1.753 1.307 0.288 0.391 0.600 0.600 N 0.871 ? Z: 10 15.132 1.862 0.746 0.693 0.889 0.778 CA 1.463 10 residues pruned to eliminate duplicates Z: 6 6.595 1.439 0.958 0.684 0.800 0.800 N 1.105 6 residues pruned to eliminate duplicates Z: 7 7.184 1.484 0.506 0.699 1.000 1.000 CA 1.095 6 1.130 1.474 -0.117 0.136 0.600 0.400 CB 1.016 ? Z: 6 3.980 1.610 0.299 0.474 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 8 6.966 1.538 0.996 0.288 0.857 0.286 C 1.270 8 residues pruned to eliminate duplicates Z: 8 3.015 1.460 0.831 0.301 0.714 0.429 CB 0.745 8 residues pruned to eliminate duplicates Z: 26 22.233 1.951 0.647 0.593 0.920 0.600 CA 1.376 25 residues pruned to eliminate duplicates Z: 10 5.654 1.494 0.705 0.500 0.778 0.333 N 0.951 Z: 19 16.001 1.612 0.638 0.811 0.889 0.667 CB 1.226 19 residues pruned to eliminate duplicates Z: 9 3.226 1.379 0.190 0.440 0.875 0.375 N 0.845 Z: 6 2.673 1.297 0.314 0.418 0.800 0.400 N 0.955 Z: 10 5.479 1.590 0.097 0.493 0.889 0.444 CB 1.186 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.395 1.530 0.191 0.348 0.800 0.600 N 0.867 6 residues pruned to eliminate duplicates Z: 6 4.175 1.384 0.597 0.313 1.000 0.600 CA 1.039 6 residues pruned to eliminate duplicates Z: 18 14.598 1.929 0.352 0.497 1.000 0.706 CB 1.362 18 residues pruned to eliminate duplicates Z: 19 17.289 1.926 0.514 0.537 1.000 0.833 CB 1.348 19 residues pruned to eliminate duplicates Z: 6 3.807 1.567 0.435 0.275 0.800 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 19 17.120 1.904 0.451 0.516 1.000 0.778 CB 1.438 19 residues pruned to eliminate duplicates Z: 18 13.963 1.917 0.265 0.525 0.941 0.824 CA 1.448 18 residues pruned to eliminate duplicates Z: 25 15.654 1.769 0.502 0.573 0.917 0.792 CB 1.223 25 residues pruned to eliminate duplicates Z: 20 11.557 1.803 0.232 0.409 1.000 0.737 CB 1.312 20 residues pruned to eliminate duplicates Z: 17 16.287 1.920 0.504 0.502 1.000 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 20 11.480 1.885 0.278 0.413 0.895 0.632 CB 1.338 20 residues pruned to eliminate duplicates Z: 7 4.316 1.664 0.648 0.287 0.833 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 12 24.576 2.066 0.756 0.832 0.909 0.727 CA 1.688 12 residues pruned to eliminate duplicates Z: 10 17.420 2.219 0.338 0.808 0.889 0.778 CA 1.682 11 residues pruned to eliminate duplicates Z: 13 21.654 1.894 0.650 0.886 0.917 0.750 N 1.575 12 residues pruned to eliminate duplicates Z: 13 18.125 1.865 0.573 0.872 0.917 0.667 CA 1.418 13 residues pruned to eliminate duplicates Z: 11 28.217 2.103 0.896 0.835 1.000 0.900 CA 1.677 13 residues pruned to eliminate duplicates Z: 11 33.225 2.141 1.207 0.878 1.000 0.700 CA 1.614 11 residues pruned to eliminate duplicates Z: 11 22.623 1.998 0.877 0.843 0.900 0.600 CB 1.577 11 residues pruned to eliminate duplicates Z: 18 16.987 1.876 0.717 0.547 0.824 0.529 CA 1.483 18 residues pruned to eliminate duplicates Z: 12 20.663 1.993 0.871 0.830 0.818 0.455 CB 1.536 12 residues pruned to eliminate duplicates Z: 21 25.591 1.946 0.773 0.674 0.900 0.700 CB 1.569 21 residues pruned to eliminate duplicates Z: 12 31.050 2.051 0.936 0.916 1.000 0.545 CA 1.665 11 residues pruned to eliminate duplicates Z: 10 12.860 1.661 0.767 0.689 1.000 0.556 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 9.546 1.515 0.366 0.722 1.000 0.909 CB 1.137 10 residues pruned to eliminate duplicates Z: 10 10.611 1.685 0.414 0.720 1.000 0.556 CA 1.217 10 residues pruned to eliminate duplicates Z: 11 12.935 1.590 0.792 0.742 1.000 0.700 CA 1.156 11 residues pruned to eliminate duplicates Z: 11 9.799 1.609 0.507 0.696 1.000 0.600 CA 1.069 11 residues pruned to eliminate duplicates Z: 12 9.907 1.798 0.365 0.450 1.000 0.273 CA 1.281 12 residues pruned to eliminate duplicates Z: 11 9.691 1.810 0.421 0.484 0.900 0.500 N 1.344 11 residues pruned to eliminate duplicates Z: 12 7.791 1.809 0.326 0.456 0.909 0.182 CB 1.127 12 residues pruned to eliminate duplicates Z: 14 10.625 1.760 0.290 0.582 0.923 0.615 CB 1.300 14 residues pruned to eliminate duplicates Z: 19 7.871 1.744 0.233 0.439 0.833 0.500 CB 1.102 19 residues pruned to eliminate duplicates Z: 16 11.228 1.726 0.280 0.555 0.933 0.400 N 1.334 16 residues pruned to eliminate duplicates Z: 17 10.451 1.739 0.386 0.480 0.938 0.312 CB 1.180 17 residues pruned to eliminate duplicates Z: 20 9.491 1.647 0.399 0.462 0.842 0.526 CB 1.167 20 residues pruned to eliminate duplicates Z: 18 11.519 1.727 0.446 0.521 0.882 0.471 CB 1.243 18 residues pruned to eliminate duplicates Z: 12 2.457 1.407 0.548 0.199 0.545 0.273 CB 0.892 11 residues pruned to eliminate duplicates Z: 15 15.233 1.887 0.388 0.819 0.929 0.571 CA 1.269 15 residues pruned to eliminate duplicates Z: 16 12.770 1.881 0.425 0.622 0.933 0.667 CA 1.175 16 residues pruned to eliminate duplicates Z: 16 12.265 1.878 0.335 0.659 1.000 0.733 CA 1.090 13 residues pruned to eliminate duplicates Z: 14 14.961 1.830 0.927 0.834 0.923 0.692 CA 0.956 14 residues pruned to eliminate duplicates Z: 18 15.871 1.807 0.732 0.635 1.000 0.706 CA 1.083 17 residues pruned to eliminate duplicates Z: 14 16.796 1.875 0.687 0.884 1.000 0.846 CA 1.064 14 residues pruned to eliminate duplicates Z: 19 12.058 1.812 0.528 0.611 0.944 0.556 CA 0.979 16 residues pruned to eliminate duplicates Z: 14 12.078 1.862 0.566 0.823 1.000 0.615 CA 0.869 14 residues pruned to eliminate duplicates Z: 17 10.612 1.824 0.425 0.619 1.000 0.625 CA 0.913 17 residues pruned to eliminate duplicates Z: 17 13.626 1.884 0.499 0.625 1.000 0.500 CA 1.072 17 residues pruned to eliminate duplicates Z: 21 13.230 1.794 0.538 0.535 0.950 0.650 CA 1.090 21 residues pruned to eliminate duplicates Z: 17 14.980 1.859 0.691 0.633 0.938 0.625 CA 1.122 17 residues pruned to eliminate duplicates Z: 20 16.065 1.866 0.806 0.643 0.947 0.737 CA 1.010 20 residues pruned to eliminate duplicates Z: 40 22.174 1.916 0.474 0.577 0.949 0.590 CB 1.231 42 residues pruned to eliminate duplicates Z: 15 13.047 1.861 0.806 0.787 0.857 0.643 CA 0.940 15 residues pruned to eliminate duplicates Z: 28 13.795 1.993 0.412 0.429 0.815 0.519 CB 1.247 28 residues pruned to eliminate duplicates Z: 22 14.367 1.972 0.512 0.554 0.857 0.619 CB 1.164 22 residues pruned to eliminate duplicates Z: 56 22.555 1.854 0.586 0.494 0.818 0.473 CA 1.272 56 residues pruned to eliminate duplicates Z: 27 19.468 1.932 0.603 0.655 0.923 0.692 CB 1.157 27 residues pruned to eliminate duplicates Z: 40 21.702 1.914 0.553 0.604 0.897 0.513 CB 1.180 40 residues pruned to eliminate duplicates Z: 14 9.162 1.820 0.267 0.581 1.000 0.692 CB 1.020 14 residues pruned to eliminate duplicates Z: 31 19.325 1.878 0.439 0.637 0.967 0.467 CA 1.188 32 residues pruned to eliminate duplicates Z: 8 15.028 2.153 0.440 0.876 1.000 1.000 CA 1.331 8 residues pruned to eliminate duplicates Z: 20 15.131 1.974 0.590 0.660 0.789 0.632 CB 1.208 20 residues pruned to eliminate duplicates Z: 38 23.186 1.959 0.555 0.623 0.892 0.622 CA 1.249 38 residues pruned to eliminate duplicates Z: 51 25.284 1.934 0.657 0.528 0.860 0.540 CA 1.262 51 residues pruned to eliminate duplicates Z: 20 17.194 2.069 0.406 0.596 0.842 0.684 CB 1.469 20 residues pruned to eliminate duplicates Z: 59 32.128 1.951 0.592 0.648 0.914 0.466 CA 1.294 59 residues pruned to eliminate duplicates Z: 11 12.780 2.020 0.593 0.565 0.900 0.400 CB 1.310 11 residues pruned to eliminate duplicates Z: 10 10.126 1.926 0.513 0.695 1.000 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 12 15.974 1.972 0.832 0.788 1.000 0.545 CB 1.035 12 residues pruned to eliminate duplicates Z: 8 15.186 2.221 0.557 0.843 1.000 0.857 CB 1.235 8 residues pruned to eliminate duplicates Z: 11 9.715 1.910 0.377 0.728 0.900 0.600 CB 1.057 11 residues pruned to eliminate duplicates Z: 21 19.134 2.007 0.596 0.542 0.950 0.800 CA 1.350 21 residues pruned to eliminate duplicates Z: 29 13.197 1.738 0.538 0.481 0.857 0.536 CB 1.110 29 residues pruned to eliminate duplicates Z: 22 17.037 1.978 0.513 0.534 0.952 0.667 CB 1.262 22 residues pruned to eliminate duplicates Z: 15 16.202 2.032 0.435 0.667 0.929 0.786 CA 1.370 15 residues pruned to eliminate duplicates Z: 14 12.042 1.867 0.946 0.527 0.769 0.692 CA 1.164 14 residues pruned to eliminate duplicates Z: 23 20.296 1.939 0.705 0.702 0.909 0.727 CB 1.198 23 residues pruned to eliminate duplicates Z: 11 16.121 2.110 0.463 0.817 0.900 0.900 CA 1.393 11 residues pruned to eliminate duplicates Z: 19 26.497 1.990 0.731 0.755 1.000 0.778 CA 1.445 19 residues pruned to eliminate duplicates Z: 25 25.925 2.037 0.633 0.703 0.958 0.750 CB 1.380 25 residues pruned to eliminate duplicates Z: 22 19.838 1.864 0.492 0.672 0.952 0.667 CA 1.394 22 residues pruned to eliminate duplicates Z: 21 27.196 2.145 0.583 0.718 0.950 0.650 CB 1.548 21 residues pruned to eliminate duplicates Z: 24 18.244 1.892 0.432 0.655 0.870 0.565 N 1.398 24 residues pruned to eliminate duplicates Z: 23 26.999 1.985 0.616 0.871 0.909 0.636 CB 1.439 23 residues pruned to eliminate duplicates Z: 17 31.475 2.101 0.801 0.862 0.938 0.750 CA 1.628 17 residues pruned to eliminate duplicates Z: 18 34.375 2.094 0.840 0.853 1.000 0.765 CA 1.599 18 residues pruned to eliminate duplicates Z: 21 24.585 2.023 0.547 0.831 0.900 0.550 CB 1.467 21 residues pruned to eliminate duplicates Z: 21 27.550 2.006 0.734 0.883 0.950 0.750 CA 1.348 21 residues pruned to eliminate duplicates Z: 28 36.946 2.097 0.674 0.906 1.000 0.593 CB 1.441 28 residues pruned to eliminate duplicates Z: 35 32.616 1.984 0.690 0.747 0.971 0.706 CB 1.379 35 residues pruned to eliminate duplicates Z: 25 19.968 1.875 0.678 0.683 0.792 0.542 CB 1.384 25 residues pruned to eliminate duplicates Z: 28 26.392 1.973 0.604 0.773 0.926 0.704 CB 1.361 28 residues pruned to eliminate duplicates Z: 36 34.299 2.004 0.775 0.748 0.886 0.600 CA 1.474 36 residues pruned to eliminate duplicates Z: 20 30.406 2.055 0.772 0.867 0.947 0.579 CA 1.479 20 residues pruned to eliminate duplicates Z: 20 16.051 1.850 0.508 0.696 0.947 0.632 CA 1.165 20 residues pruned to eliminate duplicates Z: 22 18.556 1.869 0.598 0.663 0.905 0.619 CA 1.289 22 residues pruned to eliminate duplicates Z: 22 19.709 1.901 0.610 0.588 0.952 0.714 CA 1.357 22 residues pruned to eliminate duplicates Z: 16 18.523 2.067 0.763 0.766 0.933 0.800 CA 1.110 16 residues pruned to eliminate duplicates Z: 19 21.218 2.008 0.597 0.708 1.000 0.833 CA 1.291 19 residues pruned to eliminate duplicates Z: 17 24.992 2.015 0.919 0.854 0.938 0.812 CA 1.273 17 residues pruned to eliminate duplicates Z: 18 19.773 1.970 0.704 0.782 0.941 0.824 CA 1.184 18 residues pruned to eliminate duplicates Z: 16 26.309 2.105 1.042 0.798 0.933 0.933 CA 1.305 16 residues pruned to eliminate duplicates Z: 15 26.067 2.130 0.929 0.864 1.000 0.929 CA 1.243 15 residues pruned to eliminate duplicates Z: 16 30.764 2.046 1.215 0.863 0.933 0.800 CA 1.378 16 residues pruned to eliminate duplicates Z: 16 29.651 2.080 1.073 0.861 0.933 0.867 CA 1.398 16 residues pruned to eliminate duplicates Z: 17 28.958 2.005 1.200 0.865 0.938 0.688 CA 1.283 17 residues pruned to eliminate duplicates Z: 16 27.147 2.101 0.997 0.851 0.933 0.800 CA 1.325 16 residues pruned to eliminate duplicates Z: 10 10.004 1.852 0.556 0.490 1.000 0.667 CB 1.169 10 residues pruned to eliminate duplicates Z: 12 10.250 1.699 0.465 0.566 1.000 0.727 CB 1.165 12 residues pruned to eliminate duplicates Z: 11 8.593 1.814 0.505 0.480 0.900 0.500 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 7.955 1.816 0.562 0.446 0.875 0.625 CB 1.197 9 residues pruned to eliminate duplicates Z: 14 6.568 1.710 0.391 0.391 0.692 0.385 CB 1.241 14 residues pruned to eliminate duplicates Z: 7 7.252 1.760 0.334 0.763 0.833 0.500 CB 1.198 Z: 7 11.267 1.658 0.817 0.692 1.000 0.500 N 1.281 20 residues pruned to eliminate duplicates Z: 10 11.063 1.608 0.606 0.829 1.000 0.667 CB 1.074 9 residues pruned to eliminate duplicates Z: 9 8.194 1.592 0.492 0.706 0.875 0.500 CA 1.156 9 residues pruned to eliminate duplicates Z: 9 7.674 1.712 0.357 0.622 0.875 0.500 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 8.736 1.714 0.501 0.841 1.000 0.714 CA 0.957 8 residues pruned to eliminate duplicates Z: 13 8.696 1.542 0.565 0.712 0.833 0.583 CB 1.029 13 residues pruned to eliminate duplicates Z: 11 9.090 1.559 0.619 0.677 0.900 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 11 9.488 1.524 0.644 0.843 1.000 0.600 CB 0.892 9 residues pruned to eliminate duplicates Z: 6 2.576 1.207 0.469 0.484 1.000 0.800 N 0.660 6 residues pruned to eliminate duplicates Z: 10 8.318 1.842 0.243 0.531 1.000 0.778 CB 1.175 8 residues pruned to eliminate duplicates Z: 8 5.637 1.527 0.704 0.385 0.857 0.429 CB 1.080 4 residues pruned to eliminate duplicates Z: 10 10.346 1.787 0.808 0.626 0.778 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 9 13.777 2.031 0.578 0.678 0.875 0.625 CA 1.474 10 residues pruned to eliminate duplicates Z: 10 11.264 2.005 0.403 0.523 0.889 0.667 CA 1.467 10 residues pruned to eliminate duplicates Z: 8 11.829 1.865 0.673 0.665 0.857 0.571 CB 1.435 8 residues pruned to eliminate duplicates Z: 15 10.507 1.886 0.339 0.376 0.786 0.357 CB 1.614 22 residues pruned to eliminate duplicates Z: 6 6.590 1.636 0.978 0.256 1.000 0.600 CA 1.205 6 residues pruned to eliminate duplicates Z: 7 6.388 1.581 0.612 0.412 0.833 0.500 N 1.347 Z: 6 2.258 1.313 0.356 0.287 1.000 0.200 CA 0.720 6 residues pruned to eliminate duplicates Z: 9 11.582 2.063 0.510 0.362 1.000 0.500 CB 1.524 9 residues pruned to eliminate duplicates Z: 8 7.567 1.945 0.769 0.389 0.857 0.429 CB 1.091 8 residues pruned to eliminate duplicates Z: 6 4.608 1.701 0.067 0.364 1.000 0.600 CA 1.314 6 residues pruned to eliminate duplicates Z: 25 21.449 2.001 0.515 0.558 0.917 0.500 CA 1.489 26 residues pruned to eliminate duplicates Z: 6 8.741 1.867 0.632 0.404 1.000 0.400 CA 1.420 6 residues pruned to eliminate duplicates Z: 27 19.265 1.944 0.552 0.520 0.885 0.462 CA 1.388 27 residues pruned to eliminate duplicates Z: 23 14.935 2.027 0.377 0.556 0.773 0.500 CA 1.398 23 residues pruned to eliminate duplicates Z: 26 14.752 1.936 0.402 0.536 0.760 0.440 CA 1.380 26 residues pruned to eliminate duplicates Z: 24 15.147 1.878 0.372 0.449 0.957 0.478 CA 1.351 23 residues pruned to eliminate duplicates Z: 12 16.914 1.908 0.599 0.865 1.000 0.636 CB 1.225 14 residues pruned to eliminate duplicates Z: 15 18.966 1.938 0.722 0.779 0.929 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 13 13.811 1.894 0.547 0.625 0.833 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 25 22.306 1.997 0.551 0.509 0.958 0.500 CA 1.521 27 residues pruned to eliminate duplicates Z: 18 15.408 1.712 0.693 0.791 0.824 0.647 CB 1.213 18 residues pruned to eliminate duplicates Z: 28 18.472 1.978 0.535 0.484 0.815 0.481 CA 1.460 28 residues pruned to eliminate duplicates Z: 13 12.756 1.883 0.601 0.676 0.833 0.583 CA 1.247 13 residues pruned to eliminate duplicates Z: 35 29.624 1.992 0.614 0.682 0.971 0.529 CA 1.378 32 residues pruned to eliminate duplicates Z: 19 18.829 1.873 0.532 0.732 0.944 0.278 CA 1.328 19 residues pruned to eliminate duplicates Z: 40 23.992 1.949 0.485 0.622 0.923 0.564 CA 1.282 40 residues pruned to eliminate duplicates Z: 18 16.244 1.890 0.442 0.659 0.941 0.706 CA 1.326 18 residues pruned to eliminate duplicates Z: 16 7.885 1.802 0.256 0.483 0.867 0.600 CB 1.056 16 residues pruned to eliminate duplicates Z: 39 29.329 2.017 0.614 0.653 0.974 0.658 CA 1.301 39 residues pruned to eliminate duplicates Z: 16 17.498 1.960 0.359 0.713 1.000 0.600 CA 1.398 16 residues pruned to eliminate duplicates Z: 16 10.295 1.812 0.391 0.537 0.867 0.667 CB 1.173 16 residues pruned to eliminate duplicates Z: 16 15.923 1.947 0.439 0.713 1.000 0.800 CA 1.210 16 residues pruned to eliminate duplicates Z: 38 22.562 1.976 0.447 0.602 0.865 0.649 CA 1.361 38 residues pruned to eliminate duplicates Z: 11 13.327 1.956 0.497 0.868 0.900 0.700 CA 1.169 11 residues pruned to eliminate duplicates Z: 18 15.114 1.901 0.487 0.669 0.882 0.706 CA 1.257 18 residues pruned to eliminate duplicates Z: 12 13.760 1.887 0.449 0.879 0.909 0.636 CA 1.210 12 residues pruned to eliminate duplicates Z: 38 22.435 1.935 0.534 0.572 0.838 0.514 CB 1.383 38 residues pruned to eliminate duplicates Z: 13 19.633 2.035 0.559 0.739 1.000 0.667 CB 1.442 13 residues pruned to eliminate duplicates Z: 12 14.570 1.880 0.500 0.881 1.000 0.818 CA 1.128 12 residues pruned to eliminate duplicates Z: 18 16.230 1.905 0.459 0.669 0.941 0.647 CB 1.287 18 residues pruned to eliminate duplicates Z: 16 11.436 1.796 0.543 0.594 0.867 0.600 CB 1.123 16 residues pruned to eliminate duplicates Z: 14 12.119 1.874 0.517 0.669 0.846 0.692 CB 1.196 14 residues pruned to eliminate duplicates Z: 9 7.452 1.670 0.568 0.630 0.750 0.625 CA 1.187 9 residues pruned to eliminate duplicates Z: 10 9.946 1.629 0.609 0.614 0.889 0.667 CB 1.276 10 residues pruned to eliminate duplicates Z: 13 8.378 1.629 0.777 0.567 0.833 0.417 CB 0.939 13 residues pruned to eliminate duplicates Z: 10 13.379 1.683 0.845 0.797 0.889 0.556 CA 1.245 11 residues pruned to eliminate duplicates Z: 9 15.887 1.735 1.048 0.887 0.875 0.250 CA 1.302 9 residues pruned to eliminate duplicates Z: 9 17.828 1.723 1.271 0.891 0.875 0.125 CA 1.323 9 residues pruned to eliminate duplicates Z: 9 16.522 1.746 0.902 0.885 1.000 0.500 CA 1.270 9 residues pruned to eliminate duplicates Z: 11 10.944 1.570 0.689 0.786 1.000 0.600 CA 1.015 10 residues pruned to eliminate duplicates Z: 7 6.938 1.870 -0.079 0.837 1.000 0.833 CA 1.230 7 residues pruned to eliminate duplicates Z: 26 11.437 1.714 0.307 0.454 0.920 0.560 CA 1.164 28 residues pruned to eliminate duplicates Z: 7 8.644 1.892 0.071 0.832 1.000 0.833 CA 1.309 7 residues pruned to eliminate duplicates Z: 15 9.408 1.843 0.325 0.566 0.929 0.571 CB 1.040 15 residues pruned to eliminate duplicates Z: 7 6.322 1.689 0.140 0.797 1.000 0.833 CA 1.033 7 residues pruned to eliminate duplicates Z: 14 9.674 1.778 0.516 0.595 0.923 0.615 CB 0.985 14 residues pruned to eliminate duplicates Z: 15 9.570 1.750 0.258 0.584 1.000 0.571 CB 1.072 15 residues pruned to eliminate duplicates Z: 11 6.802 1.639 0.443 0.574 0.900 0.600 CB 0.941 11 residues pruned to eliminate duplicates Z: 22 8.353 1.737 0.292 0.386 0.857 0.429 CB 1.070 22 residues pruned to eliminate duplicates Z: 8 7.328 1.814 0.452 0.509 1.000 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 10 7.179 1.796 0.540 0.441 0.889 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 17 9.088 1.785 0.337 0.395 0.812 0.438 CA 1.310 17 residues pruned to eliminate duplicates Z: 13 8.308 1.854 0.239 0.365 0.917 0.500 CA 1.318 13 residues pruned to eliminate duplicates Z: 12 8.590 1.910 0.324 0.450 0.818 0.455 CA 1.318 12 residues pruned to eliminate duplicates Z: 12 8.633 1.902 0.260 0.419 0.909 0.545 CA 1.300 13 residues pruned to eliminate duplicates Z: 12 9.782 1.859 0.242 0.567 1.000 0.727 CA 1.197 12 residues pruned to eliminate duplicates Z: 16 5.866 1.816 0.348 0.360 0.667 0.400 CB 1.079 16 residues pruned to eliminate duplicates Z: 10 9.882 1.932 0.192 0.756 1.000 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 12 7.199 1.849 0.319 0.493 0.818 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 11 9.300 1.936 0.191 0.606 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 17 10.567 1.919 0.396 0.535 0.750 0.625 CB 1.269 17 residues pruned to eliminate duplicates Z: 26 14.128 1.964 0.282 0.492 0.920 0.640 CA 1.230 24 residues pruned to eliminate duplicates Z: 9 8.372 1.915 0.148 0.705 1.000 0.625 CB 1.117 9 residues pruned to eliminate duplicates Z: 22 15.731 1.992 0.213 0.652 0.905 0.571 CB 1.363 22 residues pruned to eliminate duplicates Z: 26 14.242 1.948 0.195 0.470 0.920 0.600 CA 1.371 26 residues pruned to eliminate duplicates Z: 17 12.070 1.944 0.292 0.501 0.938 0.500 CB 1.280 18 residues pruned to eliminate duplicates Z: 9 5.732 1.617 0.138 0.642 1.000 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 26 14.781 1.945 0.291 0.468 0.960 0.480 CB 1.267 26 residues pruned to eliminate duplicates Z: 21 12.641 1.929 0.504 0.369 0.850 0.450 CA 1.319 21 residues pruned to eliminate duplicates Z: 17 9.388 1.932 0.291 0.323 0.812 0.500 CA 1.408 17 residues pruned to eliminate duplicates Z: 26 10.812 1.703 0.647 0.319 0.800 0.320 CA 1.177 26 residues pruned to eliminate duplicates Z: 25 15.191 1.898 0.359 0.520 0.917 0.417 CB 1.285 25 residues pruned to eliminate duplicates Z: 22 12.289 1.876 0.469 0.308 0.905 0.476 CB 1.332 22 residues pruned to eliminate duplicates Z: 13 10.843 1.922 0.429 0.464 0.917 0.500 CB 1.289 13 residues pruned to eliminate duplicates Z: 24 12.926 1.946 0.254 0.654 0.913 0.522 CB 1.048 24 residues pruned to eliminate duplicates Z: 30 18.705 1.919 0.548 0.495 0.897 0.483 CB 1.310 28 residues pruned to eliminate duplicates Z: 10 15.533 2.012 1.070 0.721 0.778 0.222 N 1.309 10 residues pruned to eliminate duplicates Z: 30 20.075 1.853 0.458 0.513 0.966 0.586 CB 1.411 38 residues pruned to eliminate duplicates Z: 6 4.215 1.548 0.441 0.342 0.800 0.600 CA 1.256 6 residues pruned to eliminate duplicates Z: 26 31.286 2.208 0.499 0.658 1.000 0.640 CB 1.632 31 residues pruned to eliminate duplicates Z: 19 20.181 2.228 0.362 0.650 0.889 0.722 CB 1.533 19 residues pruned to eliminate duplicates Z: 37 17.541 1.913 0.238 0.448 0.917 0.528 CB 1.420 34 residues pruned to eliminate duplicates Z: 17 21.688 2.192 0.345 0.824 0.938 0.625 CB 1.481 17 residues pruned to eliminate duplicates Z: 27 28.655 2.175 0.451 0.632 1.000 0.731 CB 1.574 27 residues pruned to eliminate duplicates Z: 20 27.978 2.248 0.515 0.681 0.947 0.737 CB 1.684 20 residues pruned to eliminate duplicates Z: 26 26.557 2.139 0.488 0.669 0.920 0.720 CB 1.552 26 residues pruned to eliminate duplicates Z: 30 25.993 2.109 0.464 0.616 0.931 0.690 CB 1.504 30 residues pruned to eliminate duplicates Z: 23 25.810 2.162 0.596 0.605 0.909 0.591 CB 1.588 23 residues pruned to eliminate duplicates Z: 28 25.837 2.135 0.424 0.586 1.000 0.519 CB 1.506 28 residues pruned to eliminate duplicates Z: 20 30.692 2.236 0.726 0.659 0.947 0.632 CB 1.662 20 residues pruned to eliminate duplicates Z: 28 28.678 2.161 0.550 0.628 1.000 0.667 CB 1.460 28 residues pruned to eliminate duplicates Z: 26 30.860 2.208 0.560 0.638 0.960 0.680 CB 1.640 26 residues pruned to eliminate duplicates Z: 26 33.962 2.200 0.584 0.677 1.000 0.600 CB 1.656 26 residues pruned to eliminate duplicates Z: 27 28.027 2.179 0.490 0.608 0.923 0.654 CB 1.656 27 residues pruned to eliminate duplicates Z: 27 32.124 2.190 0.579 0.628 0.962 0.615 CB 1.680 36 residues pruned to eliminate duplicates Z: 8 9.748 1.905 0.459 0.493 0.857 0.571 O 1.558 8 residues pruned to eliminate duplicates Z: 27 28.919 2.181 0.481 0.631 1.000 0.654 CB 1.553 28 residues pruned to eliminate duplicates Z: 20 21.236 2.103 0.458 0.698 1.000 0.526 CB 1.326 20 residues pruned to eliminate duplicates Z: 27 30.979 2.167 0.637 0.619 1.000 0.615 CB 1.530 27 residues pruned to eliminate duplicates Z: 6 3.421 1.564 0.373 0.378 1.000 0.600 CA 0.812 6 residues pruned to eliminate duplicates Z: 10 3.907 1.693 0.512 0.262 0.667 0.333 CA 1.001 9 residues pruned to eliminate duplicates Z: 18 9.012 1.644 0.569 0.626 0.765 0.471 CA 0.984 15 residues pruned to eliminate duplicates Z: 19 9.018 1.733 0.556 0.310 0.889 0.389 CA 1.094 20 residues pruned to eliminate duplicates Z: 13 8.941 1.901 0.313 0.702 0.750 0.583 CA 1.147 13 residues pruned to eliminate duplicates Z: 15 7.035 1.782 0.200 0.466 0.857 0.500 CA 1.063 15 residues pruned to eliminate duplicates Z: 15 9.215 1.840 0.337 0.542 0.857 0.571 CA 1.121 15 residues pruned to eliminate duplicates Z: 15 11.667 1.905 0.493 0.641 0.857 0.643 CA 1.121 15 residues pruned to eliminate duplicates Z: 27 16.879 1.831 0.461 0.592 0.962 0.462 CA 1.179 25 residues pruned to eliminate duplicates Z: 14 11.070 1.855 0.579 0.739 0.769 0.692 CA 1.100 14 residues pruned to eliminate duplicates Z: 13 14.447 1.977 0.627 0.681 0.833 0.583 CA 1.316 13 residues pruned to eliminate duplicates Z: 28 10.769 1.760 0.320 0.471 0.889 0.444 CA 1.033 22 residues pruned to eliminate duplicates Z: 13 11.868 1.926 0.309 0.782 0.917 0.583 CA 1.157 13 residues pruned to eliminate duplicates Z: 19 14.810 1.840 0.651 0.588 0.889 0.500 CA 1.188 19 residues pruned to eliminate duplicates Z: 8 7.206 1.801 0.138 0.402 1.000 0.429 CA 1.473 8 residues pruned to eliminate duplicates Z: 33 17.962 1.804 0.278 0.642 0.938 0.625 CA 1.286 38 residues pruned to eliminate duplicates Z: 6 7.048 1.459 0.581 0.812 1.000 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 28 11.275 1.742 0.322 0.463 0.926 0.519 CB 1.057 28 residues pruned to eliminate duplicates Z: 20 16.065 1.886 0.405 0.640 0.895 0.684 CA 1.363 20 residues pruned to eliminate duplicates Z: 7 3.996 1.580 -0.065 0.843 0.833 0.833 CB 0.987 7 residues pruned to eliminate duplicates Z: 19 11.519 1.722 0.362 0.732 0.833 0.556 CA 1.127 19 residues pruned to eliminate duplicates Z: 10 7.355 1.684 0.424 0.697 0.889 0.444 CB 0.961 10 residues pruned to eliminate duplicates Z: 14 12.683 1.756 0.511 0.661 0.923 0.308 CB 1.237 14 residues pruned to eliminate duplicates Z: 7 4.301 1.767 0.272 0.625 1.000 0.167 CB 0.695 7 residues pruned to eliminate duplicates Z: 23 11.207 1.641 0.132 0.677 0.909 0.636 CB 1.203 23 residues pruned to eliminate duplicates Z: 16 10.896 1.809 0.260 0.697 0.800 0.467 CB 1.289 16 residues pruned to eliminate duplicates Z: 25 12.734 1.672 0.456 0.547 0.833 0.500 CB 1.223 25 residues pruned to eliminate duplicates Z: 12 11.763 1.742 0.394 0.699 1.000 0.545 CB 1.218 12 residues pruned to eliminate duplicates Z: 19 10.968 1.713 0.367 0.548 0.833 0.278 CB 1.264 19 residues pruned to eliminate duplicates Z: 13 9.083 1.763 0.245 0.637 0.917 0.500 CB 1.145 13 residues pruned to eliminate duplicates Z: 13 15.402 1.847 0.686 0.807 0.833 0.750 CB 1.311 13 residues pruned to eliminate duplicates Z: 25 14.854 1.721 0.511 0.657 0.792 0.417 CB 1.273 25 residues pruned to eliminate duplicates Z: 15 13.420 1.778 0.787 0.747 0.857 0.571 CB 1.056 15 residues pruned to eliminate duplicates Z: 15 13.870 1.661 0.821 0.722 0.857 0.429 CA 1.170 15 residues pruned to eliminate duplicates Z: 16 15.565 1.622 1.010 0.754 0.867 0.267 CA 1.134 16 residues pruned to eliminate duplicates Z: 15 19.069 1.767 0.722 0.916 0.929 0.571 CA 1.273 15 residues pruned to eliminate duplicates Z: 16 17.547 1.776 0.793 0.867 0.867 0.400 CB 1.201 16 residues pruned to eliminate duplicates Z: 16 14.969 1.776 0.537 0.851 0.800 0.400 CB 1.310 16 residues pruned to eliminate duplicates Z: 19 16.737 1.637 0.836 0.861 0.889 0.611 CB 1.085 19 residues pruned to eliminate duplicates Z: 20 14.234 1.742 0.802 0.749 0.789 0.368 CB 1.055 20 residues pruned to eliminate duplicates 381 residues left after pruning, divided into chains as follows: A: 13 B: 11 C: 7 D: 24 E: 12 F: 22 G: 79 H: 12 I: 10 J: 9 K: 38 L: 10 M: 23 N: 30 O: 26 P: 55 CC for partial structure against native data = 26.09 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.474, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2829 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 549 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 19.395 2.125 0.278 0.751 1.000 0.750 CB 1.427 B: 10 16.830 1.981 0.849 0.783 0.889 0.778 CB 1.343 C: 17 18.617 2.163 0.360 0.759 1.000 0.812 CB 1.257 17 residues pruned to eliminate duplicates D: 31 30.868 2.088 0.557 0.885 0.967 0.767 CB 1.295 E: 10 14.047 2.126 0.495 0.843 0.778 0.667 CB 1.410 9 residues pruned to eliminate duplicates F: 11 12.687 2.142 0.206 0.916 1.000 0.900 CB 1.097 11 residues pruned to eliminate duplicates G: 9 8.913 1.940 0.304 0.441 0.750 0.500 CA 1.766 H: 26 34.367 2.101 0.778 0.914 0.920 0.640 CB 1.414 26 residues pruned to eliminate duplicates I: 12 19.946 1.965 0.449 0.868 1.000 0.727 N 1.544 J: 31 30.181 2.026 0.508 0.894 0.967 0.867 CB 1.339 30 residues pruned to eliminate duplicates K: 10 14.666 2.008 0.540 0.920 0.889 0.667 CB 1.252 8 residues pruned to eliminate duplicates L: 15 17.147 1.921 0.347 0.852 1.000 0.643 CA 1.310 M: 13 16.987 1.925 0.434 0.882 0.917 0.583 N 1.402 13 residues pruned to eliminate duplicates N: 20 21.054 1.954 0.572 0.910 0.947 0.895 CB 1.177 20 residues pruned to eliminate duplicates O: 23 29.748 2.064 0.662 0.902 0.955 0.864 CB 1.381 23 residues pruned to eliminate duplicates P: 28 27.859 2.042 0.635 0.913 0.963 0.778 CB 1.180 32 residues pruned to eliminate duplicates Q: 15 13.700 1.809 0.478 0.737 0.929 0.571 CB 1.192 15 residues pruned to eliminate duplicates R: 12 13.439 1.890 0.254 0.888 1.000 1.000 CA 1.231 12 residues pruned to eliminate duplicates S: 31 26.969 2.073 0.361 0.906 0.933 0.900 CB 1.329 27 residues pruned to eliminate duplicates T: 12 19.405 1.929 1.011 0.795 0.909 0.636 CB 1.281 13 residues pruned to eliminate duplicates U: 11 15.583 2.004 0.139 0.894 1.000 0.700 CB 1.549 11 residues pruned to eliminate duplicates V: 15 19.249 1.952 0.576 0.808 0.929 0.714 CA 1.377 15 residues pruned to eliminate duplicates W: 13 21.651 1.856 0.697 0.858 1.000 0.750 CA 1.461 12 residues pruned to eliminate duplicates X: 26 32.926 2.129 0.559 0.929 1.000 0.760 CB 1.389 26 residues pruned to eliminate duplicates Y: 16 31.339 1.922 1.229 0.927 0.933 0.800 CA 1.418 Z: 8 14.929 2.154 0.201 0.891 1.000 1.000 CA 1.567 Z: 9 12.044 2.120 0.333 0.821 0.875 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 15 19.981 2.098 0.488 0.849 1.000 0.786 CB 1.268 15 residues pruned to eliminate duplicates Z: 16 25.507 1.924 1.022 0.897 0.933 0.733 CA 1.298 16 residues pruned to eliminate duplicates Z: 10 9.179 1.954 0.521 0.418 1.000 0.556 CB 1.121 Z: 13 14.124 1.737 0.480 0.743 1.000 0.583 CA 1.276 8 residues pruned to eliminate duplicates Z: 31 33.908 2.026 0.600 0.870 1.000 0.667 CB 1.394 31 residues pruned to eliminate duplicates Z: 13 13.646 1.863 0.592 0.792 0.917 0.583 CA 1.121 13 residues pruned to eliminate duplicates Z: 11 17.618 2.059 0.608 0.902 0.900 0.800 CB 1.334 11 residues pruned to eliminate duplicates Z: 15 25.315 2.002 1.032 0.923 0.929 0.857 CA 1.258 15 residues pruned to eliminate duplicates Z: 10 13.013 1.912 0.794 0.775 0.889 0.444 CB 1.116 Z: 15 31.071 1.967 1.133 0.892 1.000 0.786 CA 1.421 15 residues pruned to eliminate duplicates Z: 11 11.894 1.773 0.533 0.872 1.000 0.800 CB 1.009 11 residues pruned to eliminate duplicates Z: 21 18.347 2.035 0.556 0.503 0.900 0.550 CB 1.435 13 residues pruned to eliminate duplicates Z: 8 12.333 2.071 0.119 0.899 1.000 1.000 CA 1.437 8 residues pruned to eliminate duplicates Z: 35 30.479 1.934 0.673 0.884 0.912 0.647 CB 1.281 32 residues pruned to eliminate duplicates Z: 9 10.619 2.083 0.392 0.510 0.875 0.750 CA 1.464 9 residues pruned to eliminate duplicates Z: 9 11.808 1.996 0.622 0.666 0.750 0.750 N 1.475 Z: 15 26.863 1.983 1.002 0.911 1.000 0.643 CA 1.281 15 residues pruned to eliminate duplicates Z: 9 11.723 1.770 0.628 0.891 1.000 0.625 CB 1.034 Z: 18 19.658 2.013 0.469 0.755 0.941 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 13 28.068 2.122 0.917 0.860 1.000 0.750 CA 1.464 13 residues pruned to eliminate duplicates Z: 7 9.512 2.030 0.326 0.808 0.833 0.500 CB 1.323 Z: 12 16.166 1.977 0.254 0.913 1.000 0.818 CA 1.391 12 residues pruned to eliminate duplicates Z: 11 13.100 1.813 0.507 0.850 1.000 0.700 CA 1.123 11 residues pruned to eliminate duplicates Z: 10 10.857 1.887 0.721 0.689 0.889 0.556 CB 1.055 Z: 8 12.867 2.116 0.236 0.583 1.000 0.857 CA 1.717 9 residues pruned to eliminate duplicates Z: 14 17.941 1.984 0.585 0.814 0.923 0.769 CA 1.304 14 residues pruned to eliminate duplicates Z: 23 31.162 2.057 0.752 0.867 0.955 0.864 CB 1.412 23 residues pruned to eliminate duplicates Z: 11 7.962 1.728 0.273 0.606 0.800 0.700 CB 1.292 Z: 16 27.075 2.155 0.557 0.859 1.000 0.667 CB 1.533 18 residues pruned to eliminate duplicates Z: 10 8.469 1.629 0.646 0.474 0.778 0.667 CA 1.390 Z: 13 14.492 1.764 0.583 0.904 1.000 0.833 CA 1.067 9 residues pruned to eliminate duplicates Z: 10 22.993 2.183 0.429 0.902 1.000 1.000 CA 1.752 10 residues pruned to eliminate duplicates Z: 26 28.761 2.147 0.579 0.663 0.960 0.760 CB 1.520 24 residues pruned to eliminate duplicates Z: 8 12.685 1.992 0.455 0.881 1.000 0.571 CA 1.198 8 residues pruned to eliminate duplicates Z: 15 13.287 1.895 0.277 0.506 1.000 0.571 CB 1.458 Z: 12 15.916 2.051 0.339 0.879 1.000 0.909 CA 1.267 12 residues pruned to eliminate duplicates Z: 9 10.758 1.934 0.159 0.808 1.000 0.625 CB 1.298 7 residues pruned to eliminate duplicates Z: 24 34.403 2.070 0.637 0.888 1.000 0.783 CA 1.525 24 residues pruned to eliminate duplicates Z: 9 12.134 2.048 0.447 0.861 1.000 0.500 CA 1.063 9 residues pruned to eliminate duplicates Z: 17 17.687 2.022 0.404 0.879 1.000 0.812 CB 1.130 17 residues pruned to eliminate duplicates Z: 25 23.853 2.040 0.682 0.587 0.917 0.667 CB 1.423 27 residues pruned to eliminate duplicates Z: 9 8.688 2.005 0.491 0.526 0.875 0.750 CA 1.145 Z: 12 19.187 1.977 0.606 0.891 0.909 0.545 CA 1.441 12 residues pruned to eliminate duplicates Z: 8 14.005 1.896 0.751 0.742 1.000 0.714 CB 1.284 Z: 28 29.567 2.043 0.470 0.910 1.000 0.815 CB 1.343 28 residues pruned to eliminate duplicates Z: 15 7.262 1.682 0.211 0.440 0.786 0.429 CB 1.291 16 residues pruned to eliminate duplicates Z: 9 17.265 2.225 0.579 0.896 0.875 0.875 CA 1.422 9 residues pruned to eliminate duplicates Z: 12 13.889 1.762 0.585 0.868 1.000 0.727 CA 1.096 11 residues pruned to eliminate duplicates Z: 13 19.407 1.741 0.775 0.804 1.000 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 12 14.019 1.912 0.529 0.870 0.909 0.818 CA 1.160 12 residues pruned to eliminate duplicates Z: 13 9.732 1.843 0.162 0.667 0.917 0.500 CA 1.226 Z: 27 30.973 2.038 0.522 0.889 0.923 0.846 CA 1.528 27 residues pruned to eliminate duplicates Z: 7 7.790 1.847 -0.079 0.909 1.000 1.000 N 1.327 Z: 8 15.646 2.176 0.500 0.875 0.857 0.429 CB 1.536 8 residues pruned to eliminate duplicates Z: 8 6.387 1.935 0.393 0.406 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 14 14.016 1.781 0.304 0.867 1.000 0.692 CA 1.224 14 residues pruned to eliminate duplicates Z: 7 4.094 1.641 0.211 0.408 0.667 0.500 N 1.390 Z: 12 5.120 1.718 0.179 0.375 0.727 0.455 CB 1.198 Z: 13 9.786 1.552 0.158 0.927 1.000 1.000 CA 1.102 Z: 29 28.613 2.011 0.385 0.909 1.000 0.893 CA 1.377 29 residues pruned to eliminate duplicates Z: 11 16.931 1.775 1.138 0.790 0.900 0.100 CA 1.216 11 residues pruned to eliminate duplicates Z: 10 14.896 1.859 0.733 0.778 0.889 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 20 15.809 1.961 0.520 0.594 0.895 0.684 CA 1.243 13 residues pruned to eliminate duplicates Z: 17 16.206 1.768 0.620 0.889 1.000 0.500 CB 1.018 16 residues pruned to eliminate duplicates Z: 10 4.820 1.775 -0.242 0.566 0.889 0.667 N 1.260 10 residues pruned to eliminate duplicates Z: 6 5.316 1.545 0.124 0.581 1.000 0.600 CB 1.266 4 residues pruned to eliminate duplicates Z: 8 7.922 1.773 0.211 0.828 1.000 0.571 CA 1.051 Z: 11 12.927 1.876 0.445 0.874 1.000 0.700 CA 1.097 10 residues pruned to eliminate duplicates Z: 17 22.819 2.049 0.668 0.826 1.000 0.688 CB 1.258 17 residues pruned to eliminate duplicates Z: 17 5.427 1.712 0.296 0.272 0.688 0.438 CB 1.151 Z: 13 17.098 1.880 0.754 0.866 0.917 0.667 CA 1.195 13 residues pruned to eliminate duplicates Z: 8 9.762 1.993 0.012 0.858 1.000 0.857 CB 1.347 8 residues pruned to eliminate duplicates Z: 8 2.792 1.576 -0.133 0.491 0.857 0.714 C 0.909 8 residues pruned to eliminate duplicates Z: 21 18.066 1.899 0.308 0.741 1.000 0.850 CB 1.311 24 residues pruned to eliminate duplicates Z: 13 15.596 2.013 0.760 0.840 0.917 0.417 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 9.296 1.817 0.568 0.802 1.000 0.800 CA 1.121 Z: 7 7.900 1.901 0.176 0.698 1.000 0.833 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 7.488 1.802 0.092 0.842 1.000 0.714 CB 1.072 7 residues pruned to eliminate duplicates Z: 6 2.881 1.857 -0.364 0.622 0.800 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 9 7.009 1.779 0.296 0.852 0.750 0.750 CB 1.060 8 residues pruned to eliminate duplicates Z: 14 16.235 1.692 0.859 0.863 1.000 0.769 CB 1.050 13 residues pruned to eliminate duplicates Z: 22 29.801 2.057 0.809 0.910 0.952 0.524 CB 1.301 22 residues pruned to eliminate duplicates Z: 9 5.927 1.599 0.451 0.480 1.000 0.500 CB 0.922 Z: 10 6.406 1.772 0.371 0.417 0.778 0.444 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 5.042 1.612 0.369 0.440 0.875 0.750 CB 0.982 9 residues pruned to eliminate duplicates Z: 20 13.479 1.591 0.722 0.857 0.947 0.684 CA 0.878 14 residues pruned to eliminate duplicates Z: 13 9.587 1.712 0.724 0.413 0.833 0.583 CA 1.233 25 residues pruned to eliminate duplicates Z: 14 16.689 1.953 0.425 0.838 1.000 0.769 CB 1.243 15 residues pruned to eliminate duplicates Z: 12 12.477 1.893 0.625 0.740 0.909 0.636 CB 1.085 12 residues pruned to eliminate duplicates Z: 12 15.347 1.870 0.626 0.787 0.909 0.727 CB 1.300 13 residues pruned to eliminate duplicates Z: 12 24.916 2.133 1.155 0.904 1.000 0.455 CB 1.164 12 residues pruned to eliminate duplicates Z: 10 10.069 1.778 0.528 0.790 1.000 0.556 CA 0.957 10 residues pruned to eliminate duplicates Z: 13 7.904 1.653 0.667 0.341 0.917 0.500 CB 1.074 12 residues pruned to eliminate duplicates Z: 19 16.085 1.645 0.631 0.814 1.000 0.833 CB 1.075 19 residues pruned to eliminate duplicates Z: 8 3.561 1.558 0.261 0.199 0.857 0.429 N 1.142 Z: 10 11.950 1.734 0.587 0.720 0.889 0.778 CA 1.335 10 residues pruned to eliminate duplicates 7 1.166 1.674 0.195 0.309 0.667 0.500 CB 0.441 ? Z: 10 5.139 1.486 0.448 0.380 0.889 0.556 N 1.017 Z: 19 12.128 1.841 0.169 0.553 0.944 0.611 CB 1.336 19 residues pruned to eliminate duplicates Z: 20 7.666 1.612 0.490 0.265 0.895 0.526 CB 1.070 9 residues pruned to eliminate duplicates Z: 24 23.359 2.108 0.388 0.555 1.000 0.739 CB 1.578 24 residues pruned to eliminate duplicates Z: 15 21.222 2.158 0.514 0.857 0.929 0.857 CB 1.378 15 residues pruned to eliminate duplicates Z: 8 13.369 1.981 0.484 0.709 1.000 0.286 CB 1.422 8 residues pruned to eliminate duplicates Z: 15 15.584 1.920 0.952 0.906 1.000 0.857 CA 0.790 15 residues pruned to eliminate duplicates Z: 7 4.695 1.490 0.073 0.493 1.000 0.667 O 1.207 Z: 8 8.857 1.840 0.662 0.327 0.857 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 8 7.626 1.672 0.745 0.744 0.857 0.857 CA 0.926 8 residues pruned to eliminate duplicates Z: 12 12.431 1.878 0.462 0.849 0.909 0.909 CA 1.114 12 residues pruned to eliminate duplicates Z: 19 13.528 1.690 0.514 0.787 0.944 0.833 CA 1.025 19 residues pruned to eliminate duplicates Z: 10 19.732 1.979 0.656 0.827 1.000 0.667 CB 1.512 10 residues pruned to eliminate duplicates Z: 7 6.482 1.665 0.663 0.867 0.833 0.667 CB 0.839 Z: 17 5.947 1.624 0.307 0.386 0.688 0.188 CB 1.150 17 residues pruned to eliminate duplicates Z: 13 5.162 1.487 0.443 0.213 0.917 0.417 CB 1.063 Z: 7 4.948 1.792 -0.244 0.756 1.000 0.833 CB 1.188 Z: 9 9.407 1.763 0.236 0.894 1.000 0.875 CA 1.095 9 residues pruned to eliminate duplicates Z: 9 8.439 1.726 0.195 0.894 1.000 1.000 CB 1.038 9 residues pruned to eliminate duplicates Z: 9 12.416 1.977 0.281 0.609 1.000 0.625 N 1.562 9 residues pruned to eliminate duplicates Z: 13 8.011 1.728 0.609 0.654 0.833 0.417 CB 0.865 11 residues pruned to eliminate duplicates Z: 27 18.092 1.889 0.491 0.566 0.923 0.538 CA 1.280 29 residues pruned to eliminate duplicates Z: 8 8.158 1.669 0.515 0.596 1.000 1.000 CB 1.113 Z: 12 22.748 2.008 0.698 0.900 1.000 0.636 CA 1.437 12 residues pruned to eliminate duplicates Z: 9 13.277 1.876 0.514 0.876 1.000 0.500 CB 1.201 8 residues pruned to eliminate duplicates Z: 31 41.568 2.056 0.921 0.933 1.000 0.700 CB 1.341 35 residues pruned to eliminate duplicates Z: 7 3.870 1.598 0.830 0.248 0.667 0.500 N 1.083 5 residues pruned to eliminate duplicates Z: 18 15.150 1.850 0.554 0.577 0.941 0.882 CB 1.261 18 residues pruned to eliminate duplicates Z: 12 17.112 1.870 0.733 0.915 1.000 0.727 CB 1.125 11 residues pruned to eliminate duplicates Z: 6 5.931 1.207 0.604 0.853 1.000 1.000 O 1.012 Z: 8 2.101 1.214 0.489 0.245 0.571 0.286 C 1.032 Z: 13 8.350 1.943 0.053 0.582 0.917 0.833 CB 1.189 13 residues pruned to eliminate duplicates Z: 17 29.301 2.019 0.739 0.879 1.000 0.812 CB 1.513 17 residues pruned to eliminate duplicates Z: 15 12.459 1.685 0.685 0.707 0.857 0.357 CB 1.133 15 residues pruned to eliminate duplicates Z: 18 20.235 2.037 0.645 0.733 0.882 0.529 CB 1.346 18 residues pruned to eliminate duplicates Z: 16 17.198 2.021 0.269 0.865 1.000 0.800 CB 1.269 16 residues pruned to eliminate duplicates Z: 13 9.365 1.626 0.473 0.774 0.833 0.583 CA 1.063 13 residues pruned to eliminate duplicates Z: 7 5.078 1.567 0.310 0.527 1.000 0.667 CB 0.984 Z: 10 16.051 1.703 0.973 0.891 0.889 0.556 CB 1.287 10 residues pruned to eliminate duplicates Z: 6 3.448 1.542 0.147 0.562 0.800 0.800 N 1.026 Z: 16 17.286 1.841 0.441 0.903 1.000 0.933 CA 1.199 16 residues pruned to eliminate duplicates Z: 12 12.530 1.668 0.465 0.913 0.909 0.727 CB 1.204 10 residues pruned to eliminate duplicates Z: 7 7.692 1.733 0.263 0.744 1.000 0.500 CA 1.153 7 residues pruned to eliminate duplicates Z: 6 3.135 1.657 0.033 0.444 0.800 0.400 CB 1.084 Z: 10 9.691 1.779 0.521 0.452 1.000 0.556 CB 1.253 Z: 12 11.397 1.682 0.286 0.910 0.909 0.909 CB 1.239 12 residues pruned to eliminate duplicates Z: 7 8.503 1.704 0.563 0.745 0.833 0.833 CA 1.256 7 residues pruned to eliminate duplicates Z: 14 8.545 1.860 0.450 0.402 0.846 0.538 CB 1.152 19 residues pruned to eliminate duplicates Z: 13 19.845 2.044 0.734 0.833 0.917 0.333 CA 1.322 13 residues pruned to eliminate duplicates Z: 7 4.817 1.759 0.177 0.736 0.833 0.667 CB 0.922 7 residues pruned to eliminate duplicates Z: 13 3.945 1.420 0.890 0.438 0.583 0.417 CB 0.776 6 1.272 1.257 0.733 0.665 0.400 0.400 CB 0.560 ? Z: 7 9.042 1.794 0.414 0.677 1.000 0.833 CA 1.236 7 residues pruned to eliminate duplicates Z: 8 4.826 1.779 0.346 0.306 0.857 0.429 CA 1.103 Z: 10 8.502 1.832 0.248 0.823 0.889 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 8 3.032 1.248 0.397 0.433 0.857 0.429 CB 0.822 Z: 12 9.120 1.640 0.484 0.700 0.909 0.273 CA 1.036 12 residues pruned to eliminate duplicates Z: 6 5.056 1.539 0.029 0.798 1.000 0.800 CB 1.099 Z: 21 14.056 1.983 0.311 0.584 0.900 0.500 CA 1.239 21 residues pruned to eliminate duplicates Z: 17 12.874 1.938 0.299 0.586 0.875 0.625 CA 1.345 17 residues pruned to eliminate duplicates Z: 6 2.129 1.464 -0.119 0.410 0.800 0.400 N 1.015 Z: 9 8.899 1.423 1.000 0.755 0.875 0.375 C 1.007 Z: 14 20.051 1.976 0.717 0.812 1.000 0.615 CA 1.249 15 residues pruned to eliminate duplicates Z: 9 11.241 1.758 0.600 0.675 1.000 0.375 CA 1.203 9 residues pruned to eliminate duplicates Z: 14 9.047 1.744 0.235 0.494 0.923 0.462 N 1.270 14 residues pruned to eliminate duplicates Z: 9 5.243 1.672 0.104 0.760 0.750 0.500 CB 1.063 9 residues pruned to eliminate duplicates Z: 9 10.220 1.705 0.701 0.905 1.000 0.625 CB 0.887 9 residues pruned to eliminate duplicates Z: 8 8.996 1.812 0.449 0.750 0.857 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 13 12.749 1.641 0.420 0.883 1.000 0.750 CB 1.142 13 residues pruned to eliminate duplicates Z: 9 12.207 1.910 0.602 0.881 0.875 0.875 CA 1.167 9 residues pruned to eliminate duplicates Z: 13 12.338 1.609 0.587 0.911 0.917 0.750 CA 1.079 13 residues pruned to eliminate duplicates Z: 6 4.279 1.735 0.092 0.410 1.000 0.800 CB 1.109 6 residues pruned to eliminate duplicates 6 1.826 1.315 -0.063 0.300 0.800 0.600 O 1.036 ? Z: 15 14.617 1.889 0.486 0.738 0.929 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 13 16.259 1.859 0.523 0.847 1.000 0.667 CA 1.231 13 residues pruned to eliminate duplicates Z: 15 15.747 1.882 0.544 0.871 0.929 0.929 CA 1.138 15 residues pruned to eliminate duplicates Z: 7 2.404 1.714 -0.052 0.145 0.833 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 3.100 1.325 0.551 0.362 0.667 0.167 CA 1.072 Z: 10 4.261 1.417 0.263 0.345 0.889 0.556 CB 1.057 6 residues pruned to eliminate duplicates Z: 10 2.813 1.455 0.504 0.186 0.667 0.333 CB 0.936 Z: 15 12.489 1.646 0.511 0.848 0.929 0.714 CB 1.072 15 residues pruned to eliminate duplicates 6 1.685 1.383 0.385 0.295 0.600 0.600 C 0.825 ? Z: 6 4.742 1.413 0.508 0.751 0.800 0.800 CB 0.994 2 residues pruned to eliminate duplicates Z: 20 29.090 2.153 0.683 0.874 0.947 0.737 CB 1.415 20 residues pruned to eliminate duplicates Z: 13 11.576 1.700 0.647 0.810 0.917 0.750 CA 0.994 13 residues pruned to eliminate duplicates Z: 17 11.942 1.891 0.291 0.555 0.875 0.625 N 1.325 17 residues pruned to eliminate duplicates Z: 7 2.123 1.695 0.806 0.230 0.500 0.167 CB 0.775 Z: 6 8.364 1.641 0.615 0.671 1.000 0.600 CB 1.205 Z: 12 21.759 2.001 0.606 0.910 1.000 0.636 CA 1.448 11 residues pruned to eliminate duplicates Z: 12 17.416 1.893 0.568 0.858 1.000 0.636 CA 1.303 12 residues pruned to eliminate duplicates Z: 15 23.285 1.996 0.695 0.904 1.000 1.000 CA 1.310 15 residues pruned to eliminate duplicates Z: 8 11.370 2.093 0.407 0.542 1.000 0.714 CB 1.401 8 residues pruned to eliminate duplicates Z: 8 8.042 1.564 0.654 0.672 0.857 0.571 CA 1.170 Z: 8 10.276 1.819 0.467 0.894 1.000 1.000 CA 1.044 8 residues pruned to eliminate duplicates Z: 31 38.084 2.041 0.977 0.915 0.967 0.700 CB 1.259 30 residues pruned to eliminate duplicates Z: 9 11.709 1.744 0.398 0.911 1.000 0.875 CA 1.204 9 residues pruned to eliminate duplicates Z: 8 4.335 1.469 0.215 0.458 0.857 0.571 CA 1.118 Z: 10 7.391 1.699 0.260 0.547 0.889 0.556 CB 1.236 11 residues pruned to eliminate duplicates Z: 25 12.342 1.758 0.510 0.341 0.875 0.458 CB 1.290 33 residues pruned to eliminate duplicates Z: 7 3.492 1.407 0.476 0.395 0.833 0.500 CB 0.920 Z: 12 4.237 1.488 0.450 0.229 0.818 0.545 CB 0.992 12 residues pruned to eliminate duplicates Z: 13 17.967 1.910 0.434 0.685 1.000 0.750 CA 1.598 13 residues pruned to eliminate duplicates Z: 30 24.133 2.078 0.394 0.580 0.966 0.655 CB 1.483 30 residues pruned to eliminate duplicates Z: 10 5.637 1.604 0.386 0.509 1.000 0.556 CB 0.838 8 residues pruned to eliminate duplicates Z: 17 13.892 1.807 0.507 0.435 0.938 0.562 CB 1.455 17 residues pruned to eliminate duplicates Z: 6 7.559 1.880 0.899 0.781 1.000 0.800 CB 0.739 6 residues pruned to eliminate duplicates Z: 7 5.018 1.377 0.910 0.616 1.000 0.500 CB 0.698 Z: 7 2.675 1.394 0.448 0.469 0.667 0.333 CB 0.837 Z: 11 9.741 1.663 0.516 0.713 0.900 0.700 CA 1.119 11 residues pruned to eliminate duplicates 6 1.003 1.150 0.493 0.266 0.400 0.400 C 0.852 ? Z: 6 4.729 1.681 0.841 0.377 0.600 0.400 O 1.299 Z: 6 8.079 1.584 0.380 0.791 1.000 1.000 CA 1.280 6 residues pruned to eliminate duplicates Z: 6 6.770 1.623 0.566 0.844 1.000 1.000 CA 0.887 Z: 7 2.733 1.251 0.466 0.460 0.667 0.500 N 0.951 Z: 10 8.684 1.843 0.032 0.771 1.000 0.667 CA 1.198 17 residues pruned to eliminate duplicates Z: 6 2.299 1.298 0.325 0.318 0.800 0.600 CA 0.913 Z: 6 6.007 1.441 0.677 0.701 0.800 0.400 CA 1.157 Z: 9 11.767 1.782 0.719 0.673 0.875 0.750 CA 1.323 Z: 14 11.384 1.860 0.369 0.634 0.846 0.615 CB 1.291 14 residues pruned to eliminate duplicates Z: 10 9.656 1.844 0.148 0.725 1.000 0.778 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 5.395 1.719 -0.227 0.721 1.000 0.700 CB 1.052 9 residues pruned to eliminate duplicates Z: 20 10.732 1.843 0.687 0.465 0.737 0.474 CA 1.114 20 residues pruned to eliminate duplicates Z: 11 5.459 1.632 0.396 0.542 0.900 0.500 CB 0.808 11 residues pruned to eliminate duplicates Z: 10 4.839 1.565 0.484 0.192 0.778 0.444 CB 1.290 Z: 8 5.833 1.972 0.428 0.332 0.857 0.571 CB 1.098 5 residues pruned to eliminate duplicates Z: 8 3.637 1.332 0.391 0.296 0.857 0.429 CA 1.087 5 residues pruned to eliminate duplicates Z: 6 2.059 1.178 0.323 0.685 0.600 0.400 CB 0.831 Z: 6 6.839 2.119 0.315 0.434 1.000 0.400 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 3.081 1.676 0.022 0.442 0.667 0.333 N 1.170 Z: 21 10.270 1.926 0.459 0.328 0.800 0.250 CA 1.233 21 residues pruned to eliminate duplicates Z: 7 2.793 1.478 0.403 0.314 0.667 0.333 CB 1.013 Z: 7 4.284 1.677 0.612 0.481 0.667 0.667 CB 0.989 Z: 7 7.314 1.868 0.636 0.572 0.833 0.667 CA 1.094 7 residues pruned to eliminate duplicates Z: 8 2.676 1.358 0.107 0.443 0.857 0.714 CB 0.832 Z: 8 3.386 1.248 0.747 0.450 0.857 0.429 C 0.721 Z: 20 17.808 1.914 0.618 0.696 0.947 0.632 CA 1.165 13 residues pruned to eliminate duplicates Z: 6 5.905 1.331 1.459 0.684 0.800 0.800 C 0.852 Z: 9 4.100 1.391 0.177 0.468 0.875 0.500 CB 1.045 Z: 8 3.209 1.577 0.543 0.301 0.714 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 3.469 1.858 0.088 0.262 0.800 0.200 CB 1.259 Z: 10 15.678 1.881 0.764 0.858 1.000 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 8 11.167 1.957 0.613 0.609 1.000 0.857 CA 1.205 8 residues pruned to eliminate duplicates Z: 13 5.458 1.642 0.523 0.344 0.750 0.333 CB 0.995 13 residues pruned to eliminate duplicates Z: 6 4.791 1.288 0.423 0.863 1.000 1.000 CA 0.858 Z: 12 20.795 1.960 0.818 0.852 1.000 0.455 CB 1.302 14 residues pruned to eliminate duplicates Z: 19 11.593 1.799 0.319 0.465 0.833 0.500 CA 1.433 19 residues pruned to eliminate duplicates Z: 19 11.711 1.998 0.417 0.391 0.778 0.611 CA 1.406 19 residues pruned to eliminate duplicates Z: 16 15.028 1.830 0.487 0.720 0.933 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 8 8.488 1.662 0.679 0.726 1.000 0.857 CB 0.937 Z: 17 6.421 1.474 0.856 0.413 0.812 0.625 CB 0.791 17 residues pruned to eliminate duplicates Z: 12 19.714 1.844 1.272 0.873 1.000 0.727 CA 1.034 12 residues pruned to eliminate duplicates Z: 13 13.539 1.885 0.558 0.862 1.000 0.500 CB 0.977 12 residues pruned to eliminate duplicates Z: 16 11.549 1.983 0.662 0.450 0.867 0.667 CA 1.099 9 residues pruned to eliminate duplicates Z: 6 2.691 1.308 0.674 0.469 0.800 0.800 CB 0.709 Z: 9 2.878 1.525 0.413 0.275 0.875 0.500 CB 0.696 Z: 6 4.548 1.508 0.517 0.562 0.800 0.800 CA 1.047 Z: 7 4.033 1.541 0.482 0.392 0.667 0.333 N 1.211 7 residues pruned to eliminate duplicates Z: 14 15.491 1.890 0.538 0.808 0.923 0.462 CA 1.224 14 residues pruned to eliminate duplicates 6 1.005 1.472 -0.218 0.488 1.000 0.800 CB 0.395 ? Z: 6 2.691 1.494 0.460 0.394 0.800 0.400 CB 0.772 Z: 10 18.609 1.913 1.031 0.841 0.889 0.333 CB 1.339 15 residues pruned to eliminate duplicates Z: 11 19.037 2.051 0.605 0.840 1.000 0.500 CA 1.365 11 residues pruned to eliminate duplicates 6 1.078 0.997 0.428 0.494 0.800 0.400 CB 0.426 ? Z: 6 2.841 1.207 0.229 0.706 1.000 0.800 CB 0.710 Z: 12 9.509 1.771 0.420 0.476 0.909 0.636 CB 1.285 12 residues pruned to eliminate duplicates 6 1.311 1.326 0.432 0.276 0.600 0.400 CA 0.663 ? Using tripeptides from previous cycle as seeds Z: 20 13.758 1.815 0.749 0.343 0.895 0.737 CB 1.318 28 residues pruned to eliminate duplicates Z: 10 9.118 1.980 0.695 0.294 1.000 0.778 CB 1.141 Z: 6 3.008 1.412 0.523 0.277 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 13 6.651 1.818 0.586 0.288 0.833 0.583 CB 1.014 13 residues pruned to eliminate duplicates Z: 13 12.715 1.848 0.648 0.505 1.000 0.750 CB 1.199 10 residues pruned to eliminate duplicates Z: 6 5.861 1.432 0.917 0.393 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 12 12.389 1.911 0.808 0.420 1.000 0.636 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 12.144 1.824 0.697 0.507 0.909 0.455 CB 1.292 12 residues pruned to eliminate duplicates Z: 13 10.545 1.759 0.504 0.471 1.000 0.500 CB 1.185 12 residues pruned to eliminate duplicates Z: 6 3.225 1.341 0.368 0.401 1.000 0.800 CA 0.872 6 residues pruned to eliminate duplicates Z: 10 10.030 1.964 0.281 0.447 0.889 0.556 CB 1.578 10 residues pruned to eliminate duplicates Z: 6 4.130 1.566 0.689 0.298 0.800 0.600 N 1.094 6 residues pruned to eliminate duplicates Z: 9 11.164 2.123 0.348 0.545 0.875 0.750 CA 1.509 9 residues pruned to eliminate duplicates Z: 19 10.608 1.930 0.332 0.356 0.889 0.611 CB 1.277 21 residues pruned to eliminate duplicates Z: 6 4.540 1.435 0.209 0.438 1.000 0.600 CA 1.248 6 residues pruned to eliminate duplicates Z: 24 20.718 1.905 0.434 0.694 0.957 0.826 CB 1.384 24 residues pruned to eliminate duplicates Z: 17 14.388 1.942 0.278 0.528 1.000 0.688 CB 1.410 18 residues pruned to eliminate duplicates Z: 13 9.042 1.609 0.268 0.821 0.917 0.833 CA 1.057 13 residues pruned to eliminate duplicates Z: 24 19.222 1.881 0.351 0.688 0.957 0.826 N 1.388 24 residues pruned to eliminate duplicates Z: 23 14.054 1.804 0.184 0.596 0.909 0.682 CA 1.408 23 residues pruned to eliminate duplicates Z: 25 17.569 1.866 0.237 0.664 1.000 0.917 CB 1.335 25 residues pruned to eliminate duplicates Z: 22 14.368 1.807 0.279 0.582 1.000 0.762 N 1.254 22 residues pruned to eliminate duplicates Z: 30 14.151 1.741 0.200 0.539 0.966 0.655 CB 1.254 30 residues pruned to eliminate duplicates Z: 23 21.602 1.934 0.458 0.669 1.000 0.818 N 1.397 23 residues pruned to eliminate duplicates Z: 27 17.076 1.786 0.394 0.635 0.962 0.808 N 1.232 27 residues pruned to eliminate duplicates Z: 23 19.852 1.913 0.367 0.635 1.000 0.682 CB 1.426 23 residues pruned to eliminate duplicates Z: 22 20.297 1.903 0.396 0.736 1.000 0.857 N 1.348 22 residues pruned to eliminate duplicates Z: 12 17.850 2.034 0.445 0.735 0.909 0.636 CA 1.632 12 residues pruned to eliminate duplicates Z: 13 19.425 1.934 0.584 0.691 1.000 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 11 21.836 2.163 0.583 0.892 0.900 0.800 CA 1.610 11 residues pruned to eliminate duplicates Z: 12 18.564 2.037 0.576 0.723 0.909 0.545 CA 1.568 12 residues pruned to eliminate duplicates Z: 11 24.120 2.119 0.644 0.821 1.000 0.600 CB 1.657 11 residues pruned to eliminate duplicates Z: 13 21.536 2.025 0.599 0.755 1.000 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 11 22.137 2.142 0.608 0.736 1.000 0.600 CB 1.645 11 residues pruned to eliminate duplicates Z: 13 21.496 2.015 0.845 0.773 0.833 0.417 CB 1.574 13 residues pruned to eliminate duplicates Z: 11 22.722 2.158 0.572 0.907 0.900 0.600 CA 1.673 11 residues pruned to eliminate duplicates Z: 13 25.941 1.970 0.770 0.837 1.000 0.583 CA 1.607 13 residues pruned to eliminate duplicates Z: 10 9.182 1.837 0.168 0.716 0.889 0.444 CA 1.320 10 residues pruned to eliminate duplicates Z: 16 11.378 1.751 0.511 0.545 0.933 0.533 N 1.138 18 residues pruned to eliminate duplicates Z: 11 7.854 1.712 0.198 0.613 0.800 0.400 N 1.360 11 residues pruned to eliminate duplicates Z: 11 9.219 1.880 0.432 0.443 0.800 0.200 N 1.435 11 residues pruned to eliminate duplicates Z: 14 8.684 1.701 0.545 0.503 0.846 0.385 N 1.079 14 residues pruned to eliminate duplicates Z: 18 11.421 1.714 0.275 0.518 0.882 0.588 CA 1.411 24 residues pruned to eliminate duplicates Z: 10 8.861 1.867 0.342 0.623 0.778 0.667 N 1.349 10 residues pruned to eliminate duplicates Z: 20 13.389 1.786 0.552 0.415 0.842 0.474 N 1.438 20 residues pruned to eliminate duplicates Z: 6 2.545 1.337 0.424 0.351 1.000 0.800 CA 0.702 6 residues pruned to eliminate duplicates Z: 19 14.825 1.932 0.363 0.596 0.944 0.667 CB 1.283 19 residues pruned to eliminate duplicates Z: 15 12.679 1.902 0.600 0.542 0.929 0.857 CA 1.151 15 residues pruned to eliminate duplicates Z: 21 14.702 1.943 0.306 0.552 0.950 0.750 CA 1.296 21 residues pruned to eliminate duplicates Z: 22 16.093 1.885 0.457 0.638 0.952 0.524 CB 1.180 22 residues pruned to eliminate duplicates Z: 28 13.978 1.824 0.417 0.496 0.889 0.630 CB 1.176 28 residues pruned to eliminate duplicates Z: 53 23.039 1.924 0.510 0.527 0.885 0.538 CA 1.210 74 residues pruned to eliminate duplicates Z: 11 10.672 1.910 0.593 0.525 0.700 0.300 CA 1.546 11 residues pruned to eliminate duplicates Z: 22 18.269 1.922 0.563 0.628 0.905 0.619 CB 1.301 22 residues pruned to eliminate duplicates Z: 32 21.608 1.945 0.472 0.644 0.935 0.742 CA 1.267 32 residues pruned to eliminate duplicates Z: 24 23.072 1.990 0.586 0.744 0.957 0.565 CA 1.281 24 residues pruned to eliminate duplicates Z: 46 22.646 1.920 0.493 0.544 0.889 0.578 CA 1.269 46 residues pruned to eliminate duplicates Z: 35 14.857 1.848 0.418 0.582 0.765 0.412 CB 1.175 35 residues pruned to eliminate duplicates Z: 21 16.283 1.903 0.590 0.617 0.900 0.500 CA 1.197 21 residues pruned to eliminate duplicates Z: 14 18.259 1.990 0.865 0.740 0.923 0.308 CB 1.192 14 residues pruned to eliminate duplicates Z: 33 20.550 1.922 0.479 0.583 0.938 0.594 CB 1.258 33 residues pruned to eliminate duplicates Z: 34 20.824 1.905 0.534 0.547 0.939 0.515 CB 1.262 34 residues pruned to eliminate duplicates Z: 27 16.584 1.856 0.564 0.530 0.885 0.462 CA 1.229 27 residues pruned to eliminate duplicates Z: 21 18.300 1.961 0.572 0.599 0.950 0.450 CA 1.272 21 residues pruned to eliminate duplicates 8 1.727 1.677 0.022 0.170 0.857 0.286 CB 0.663 ? Z: 22 11.817 1.871 0.382 0.613 0.857 0.429 CB 1.046 22 residues pruned to eliminate duplicates Z: 10 10.563 1.898 0.448 0.747 1.000 0.889 CB 1.027 10 residues pruned to eliminate duplicates Z: 13 7.298 1.910 0.181 0.542 1.000 0.583 CB 0.896 13 residues pruned to eliminate duplicates Z: 16 8.742 1.802 0.490 0.414 0.867 0.533 CB 1.062 16 residues pruned to eliminate duplicates Z: 11 10.701 1.868 0.500 0.592 1.000 0.600 CB 1.106 11 residues pruned to eliminate duplicates Z: 32 18.720 1.922 0.447 0.620 0.871 0.548 CB 1.240 32 residues pruned to eliminate duplicates Z: 10 9.954 1.995 0.312 0.659 0.889 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 41 17.092 1.856 0.465 0.521 0.950 0.425 CB 1.025 37 residues pruned to eliminate duplicates Z: 22 20.673 2.044 0.551 0.675 0.857 0.762 CA 1.412 22 residues pruned to eliminate duplicates Z: 13 8.450 1.811 0.632 0.567 0.750 0.417 CB 1.032 13 residues pruned to eliminate duplicates Z: 9 14.281 1.964 0.594 0.653 1.000 0.750 CB 1.399 9 residues pruned to eliminate duplicates Z: 11 11.540 1.878 0.567 0.807 0.900 0.700 CB 1.055 11 residues pruned to eliminate duplicates Z: 25 30.831 2.078 0.776 0.841 0.958 0.792 CB 1.326 25 residues pruned to eliminate duplicates Z: 12 9.407 1.846 0.558 0.569 0.909 0.636 CB 1.015 12 residues pruned to eliminate duplicates Z: 10 13.492 1.989 0.613 0.817 1.000 0.889 CB 1.064 10 residues pruned to eliminate duplicates Z: 14 13.025 1.735 0.779 0.673 0.846 0.538 CB 1.179 14 residues pruned to eliminate duplicates Z: 20 18.697 1.994 0.505 0.703 0.895 0.684 CA 1.328 20 residues pruned to eliminate duplicates Z: 26 27.528 2.016 0.641 0.818 0.960 0.840 CA 1.314 26 residues pruned to eliminate duplicates Z: 27 16.508 1.811 0.509 0.600 0.885 0.615 CB 1.217 27 residues pruned to eliminate duplicates Z: 13 13.887 2.030 0.624 0.538 0.833 0.583 CA 1.405 13 residues pruned to eliminate duplicates Z: 19 25.421 2.042 0.926 0.717 0.889 0.778 CA 1.409 19 residues pruned to eliminate duplicates Z: 21 23.535 1.981 0.719 0.735 0.950 0.700 CB 1.317 21 residues pruned to eliminate duplicates Z: 14 20.623 2.130 0.665 0.754 0.923 0.846 CA 1.393 14 residues pruned to eliminate duplicates Z: 14 26.213 2.176 0.685 0.778 1.000 0.769 CA 1.552 14 residues pruned to eliminate duplicates Z: 32 36.994 2.024 0.794 0.890 0.968 0.710 CB 1.361 32 residues pruned to eliminate duplicates Z: 13 23.309 2.152 0.823 0.712 1.000 0.833 CA 1.415 13 residues pruned to eliminate duplicates Z: 26 30.356 2.093 0.778 0.869 0.960 0.840 CB 1.241 26 residues pruned to eliminate duplicates Z: 19 26.432 2.052 0.644 0.783 0.944 0.667 CA 1.525 19 residues pruned to eliminate duplicates Z: 28 31.361 2.058 0.731 0.827 1.000 0.704 CB 1.277 28 residues pruned to eliminate duplicates Z: 13 23.789 2.061 0.865 0.748 1.000 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 22 36.414 2.201 0.797 0.933 1.000 0.905 CB 1.402 22 residues pruned to eliminate duplicates Z: 17 27.648 2.145 0.712 0.894 0.938 0.688 CA 1.441 17 residues pruned to eliminate duplicates Z: 29 32.766 2.003 0.882 0.813 0.929 0.786 CB 1.347 29 residues pruned to eliminate duplicates Z: 18 8.261 1.639 0.517 0.586 0.824 0.471 CB 0.901 11 residues pruned to eliminate duplicates Z: 33 40.248 2.027 0.837 0.894 1.000 0.812 CA 1.371 39 residues pruned to eliminate duplicates Z: 32 36.941 2.045 0.846 0.918 1.000 0.710 CB 1.240 32 residues pruned to eliminate duplicates Z: 18 13.375 1.799 0.711 0.694 0.765 0.529 CB 1.155 18 residues pruned to eliminate duplicates Z: 22 16.713 1.817 0.606 0.717 0.810 0.667 CB 1.268 22 residues pruned to eliminate duplicates Z: 30 38.992 2.098 0.827 0.916 1.000 0.793 CB 1.334 30 residues pruned to eliminate duplicates Z: 13 5.855 1.589 1.180 0.283 0.667 0.333 CB 0.935 13 residues pruned to eliminate duplicates Z: 19 12.761 1.716 0.834 0.467 0.889 0.556 CA 1.112 25 residues pruned to eliminate duplicates Z: 18 23.265 2.007 0.901 0.686 0.941 0.765 CA 1.325 18 residues pruned to eliminate duplicates Z: 15 15.105 1.925 0.719 0.600 0.857 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 25 20.863 1.876 0.617 0.732 1.000 0.875 CA 1.139 25 residues pruned to eliminate duplicates Z: 16 20.883 2.006 0.731 0.753 1.000 0.800 CA 1.240 16 residues pruned to eliminate duplicates Z: 15 19.458 1.987 0.969 0.718 0.929 0.786 CA 1.175 15 residues pruned to eliminate duplicates Z: 15 16.662 2.044 0.547 0.795 1.000 0.714 CA 1.087 15 residues pruned to eliminate duplicates Z: 17 18.794 1.957 0.805 0.715 0.938 0.688 CA 1.168 17 residues pruned to eliminate duplicates Z: 14 19.278 2.095 0.567 0.813 1.000 1.000 CA 1.240 14 residues pruned to eliminate duplicates Z: 19 17.314 1.939 0.508 0.686 0.889 0.667 CA 1.324 19 residues pruned to eliminate duplicates Z: 19 22.887 1.907 0.817 0.703 1.000 0.833 CA 1.294 19 residues pruned to eliminate duplicates Z: 15 34.286 2.055 1.319 0.923 1.000 0.929 CA 1.351 15 residues pruned to eliminate duplicates Z: 16 28.715 1.973 1.221 0.867 1.000 0.733 CA 1.238 16 residues pruned to eliminate duplicates Z: 17 26.815 1.970 0.963 0.870 0.938 0.812 CA 1.350 17 residues pruned to eliminate duplicates Z: 6 5.225 1.670 0.452 0.546 0.800 0.200 O 1.152 6 residues pruned to eliminate duplicates Z: 6 6.813 1.664 0.564 0.655 0.800 0.200 N 1.267 6 residues pruned to eliminate duplicates Z: 8 7.909 1.566 0.510 0.645 1.000 0.714 N 1.104 7 residues pruned to eliminate duplicates Z: 12 10.389 1.563 0.481 0.793 1.000 0.818 CB 1.047 9 residues pruned to eliminate duplicates Z: 8 9.333 1.704 0.601 0.810 0.857 0.571 CA 1.151 8 residues pruned to eliminate duplicates Z: 8 9.058 1.698 0.448 0.710 1.000 0.429 CA 1.151 8 residues pruned to eliminate duplicates Z: 10 9.358 1.564 0.435 0.802 1.000 0.333 CA 1.068 11 residues pruned to eliminate duplicates Z: 11 10.561 1.578 0.631 0.818 1.000 0.500 CB 0.985 10 residues pruned to eliminate duplicates Z: 11 6.436 1.551 0.589 0.781 0.600 0.600 CA 1.074 11 residues pruned to eliminate duplicates Z: 6 5.571 1.921 0.404 0.431 1.000 0.600 CA 0.993 6 residues pruned to eliminate duplicates Z: 11 5.643 1.657 0.505 0.316 0.800 0.500 CB 1.097 11 residues pruned to eliminate duplicates Z: 6 5.102 1.877 0.107 0.522 0.800 0.400 CA 1.343 6 residues pruned to eliminate duplicates Z: 18 16.411 1.910 0.786 0.550 0.765 0.471 CB 1.453 18 residues pruned to eliminate duplicates Z: 25 17.669 1.995 0.552 0.510 0.833 0.542 CA 1.385 25 residues pruned to eliminate duplicates Z: 24 20.679 1.994 0.639 0.551 1.000 0.435 CA 1.255 24 residues pruned to eliminate duplicates Z: 21 17.166 1.986 0.613 0.546 0.800 0.500 CA 1.433 21 residues pruned to eliminate duplicates Z: 21 18.295 1.953 0.674 0.573 0.900 0.550 CA 1.296 21 residues pruned to eliminate duplicates Z: 24 18.645 1.954 0.727 0.566 0.913 0.652 CA 1.183 24 residues pruned to eliminate duplicates Z: 24 18.476 1.986 0.547 0.551 0.913 0.391 CA 1.307 24 residues pruned to eliminate duplicates Z: 20 15.024 1.879 0.706 0.435 0.842 0.421 CA 1.366 20 residues pruned to eliminate duplicates Z: 19 20.319 2.024 0.647 0.595 1.000 0.500 CA 1.313 19 residues pruned to eliminate duplicates Z: 25 14.088 1.895 0.321 0.507 0.875 0.500 CA 1.303 25 residues pruned to eliminate duplicates Z: 25 13.275 1.949 0.438 0.496 0.792 0.542 CA 1.226 25 residues pruned to eliminate duplicates Z: 21 15.073 1.921 0.562 0.463 0.900 0.500 CA 1.296 21 residues pruned to eliminate duplicates Z: 24 20.948 1.969 0.775 0.552 0.913 0.652 CA 1.302 24 residues pruned to eliminate duplicates Z: 24 19.813 1.959 0.693 0.525 0.913 0.522 CA 1.332 24 residues pruned to eliminate duplicates Z: 24 18.611 1.899 0.723 0.517 0.870 0.565 CA 1.342 24 residues pruned to eliminate duplicates Z: 22 13.294 1.909 0.562 0.523 0.905 0.571 CA 1.052 22 residues pruned to eliminate duplicates Z: 24 18.228 1.962 0.660 0.511 0.870 0.391 CA 1.327 24 residues pruned to eliminate duplicates Z: 23 19.288 1.968 0.726 0.568 0.909 0.545 CA 1.247 23 residues pruned to eliminate duplicates Z: 26 21.264 1.902 0.677 0.614 0.960 0.600 CA 1.246 23 residues pruned to eliminate duplicates Z: 15 15.382 1.839 0.540 0.761 1.000 0.786 CA 1.151 13 residues pruned to eliminate duplicates 6 1.981 1.371 0.645 0.417 0.800 0.400 CB 0.535 ? Z: 17 11.410 1.862 0.232 0.688 0.875 0.625 CA 1.196 17 residues pruned to eliminate duplicates Z: 13 11.406 1.868 0.459 0.600 0.917 0.583 CA 1.197 10 residues pruned to eliminate duplicates Z: 13 14.936 1.913 0.578 0.722 1.000 0.833 CA 1.168 13 residues pruned to eliminate duplicates Z: 14 10.889 1.869 0.470 0.648 0.846 0.692 CA 1.132 14 residues pruned to eliminate duplicates Z: 35 21.826 1.934 0.638 0.616 0.882 0.735 CA 1.200 39 residues pruned to eliminate duplicates Z: 11 14.211 1.973 0.524 0.872 0.900 0.700 CA 1.210 11 residues pruned to eliminate duplicates Z: 38 26.158 1.961 0.608 0.622 0.946 0.595 CA 1.285 38 residues pruned to eliminate duplicates Z: 12 12.205 1.882 0.474 0.806 0.909 0.818 CA 1.117 12 residues pruned to eliminate duplicates Z: 14 12.848 1.923 0.357 0.664 0.923 0.769 CA 1.271 14 residues pruned to eliminate duplicates Z: 12 16.150 2.049 0.631 0.732 0.909 0.818 CA 1.301 12 residues pruned to eliminate duplicates Z: 12 16.643 2.016 0.668 0.734 0.909 0.727 CA 1.330 12 residues pruned to eliminate duplicates Z: 13 15.119 1.955 0.546 0.670 0.917 0.667 CA 1.346 13 residues pruned to eliminate duplicates Z: 8 11.033 1.696 0.792 0.747 0.857 0.286 N 1.283 8 residues pruned to eliminate duplicates Z: 8 8.606 1.624 0.781 0.637 1.000 0.571 CA 0.989 8 residues pruned to eliminate duplicates Z: 11 9.760 1.572 0.602 0.620 0.900 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 8 10.067 1.671 0.708 0.765 0.857 0.571 CA 1.230 8 residues pruned to eliminate duplicates Z: 14 9.664 1.578 0.662 0.514 0.923 0.462 N 1.091 12 residues pruned to eliminate duplicates Z: 10 11.069 1.694 0.812 0.880 0.778 0.667 CA 1.121 10 residues pruned to eliminate duplicates Z: 13 10.640 1.533 0.695 0.646 0.917 0.417 CA 1.126 12 residues pruned to eliminate duplicates Z: 9 13.697 1.695 0.959 0.891 0.875 0.625 CB 1.198 11 residues pruned to eliminate duplicates Z: 7 5.721 1.574 0.576 0.764 0.833 0.667 CB 0.893 Z: 8 8.040 1.711 0.373 0.850 1.000 0.714 CB 0.959 7 residues pruned to eliminate duplicates Z: 8 8.859 1.714 0.548 0.869 1.000 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 9.598 1.689 0.442 0.870 1.000 1.000 CB 1.087 8 residues pruned to eliminate duplicates Z: 6 5.895 1.701 0.107 0.851 1.000 1.000 CB 1.037 6 residues pruned to eliminate duplicates Z: 25 10.797 1.680 0.513 0.452 0.958 0.583 CB 0.950 27 residues pruned to eliminate duplicates Z: 7 4.095 1.596 0.055 0.717 1.000 1.000 CB 0.815 7 residues pruned to eliminate duplicates Z: 23 10.863 1.809 0.376 0.453 0.864 0.636 CB 1.130 23 residues pruned to eliminate duplicates Z: 16 7.166 1.805 0.366 0.333 0.733 0.333 CB 1.229 16 residues pruned to eliminate duplicates Z: 17 8.492 1.779 0.395 0.385 0.812 0.312 CB 1.190 17 residues pruned to eliminate duplicates Z: 6 6.171 1.634 0.583 0.404 0.800 0.400 O 1.475 6 residues pruned to eliminate duplicates Z: 21 8.759 1.645 0.384 0.367 0.900 0.600 CB 1.103 17 residues pruned to eliminate duplicates Z: 15 9.204 1.710 0.390 0.601 0.857 0.500 CB 1.097 12 residues pruned to eliminate duplicates Z: 12 8.609 1.800 0.196 0.579 1.000 0.545 CA 1.118 13 residues pruned to eliminate duplicates Z: 10 8.704 1.824 0.375 0.707 1.000 0.778 CB 0.958 10 residues pruned to eliminate duplicates Z: 30 14.047 1.832 0.340 0.442 0.931 0.586 CA 1.211 29 residues pruned to eliminate duplicates Z: 12 7.394 1.784 0.154 0.724 0.818 0.636 CB 1.082 12 residues pruned to eliminate duplicates Z: 23 16.228 1.943 0.505 0.528 0.955 0.591 CB 1.205 23 residues pruned to eliminate duplicates Z: 21 10.573 1.870 0.369 0.446 0.800 0.400 CA 1.220 21 residues pruned to eliminate duplicates Z: 9 7.617 1.779 0.278 0.688 1.000 0.750 CB 0.996 13 residues pruned to eliminate duplicates Z: 7 6.169 1.448 0.277 0.793 1.000 0.667 CA 1.053 Z: 17 18.926 1.924 0.619 0.705 1.000 0.438 CA 1.261 17 residues pruned to eliminate duplicates Z: 19 16.516 2.015 0.421 0.621 0.944 0.556 CA 1.284 26 residues pruned to eliminate duplicates Z: 10 15.794 1.984 0.865 0.733 0.778 0.444 N 1.485 10 residues pruned to eliminate duplicates Z: 23 19.967 1.957 0.527 0.557 1.000 0.500 CB 1.348 20 residues pruned to eliminate duplicates Z: 14 14.991 1.705 0.622 0.775 0.923 0.462 CA 1.277 14 residues pruned to eliminate duplicates Z: 10 15.460 2.092 0.646 0.612 1.000 0.667 CB 1.345 10 residues pruned to eliminate duplicates Z: 22 15.854 1.970 0.478 0.583 0.857 0.524 CB 1.280 22 residues pruned to eliminate duplicates Z: 31 19.064 1.901 0.465 0.533 0.933 0.467 CA 1.296 26 residues pruned to eliminate duplicates Z: 12 19.136 1.889 0.776 0.791 1.000 0.364 CA 1.332 12 residues pruned to eliminate duplicates Z: 31 15.528 1.872 0.493 0.423 0.800 0.500 CA 1.374 31 residues pruned to eliminate duplicates Z: 23 18.324 1.886 0.688 0.414 0.955 0.455 N 1.406 17 residues pruned to eliminate duplicates Z: 6 8.260 1.696 0.785 0.420 1.000 0.600 N 1.326 6 residues pruned to eliminate duplicates Z: 9 6.007 1.704 0.935 0.278 0.750 0.750 N 1.104 Z: 6 6.614 1.828 0.968 0.386 0.800 0.200 CB 1.160 6 residues pruned to eliminate duplicates Z: 25 19.083 2.059 0.334 0.637 0.958 0.708 CB 1.301 25 residues pruned to eliminate duplicates Z: 26 25.714 2.153 0.496 0.615 0.960 0.680 CB 1.491 26 residues pruned to eliminate duplicates Z: 31 21.354 2.047 0.385 0.575 0.933 0.633 CB 1.371 31 residues pruned to eliminate duplicates Z: 26 30.535 2.179 0.575 0.654 1.000 0.680 CB 1.542 33 residues pruned to eliminate duplicates Z: 18 17.437 2.107 0.427 0.786 0.941 0.706 CB 1.163 18 residues pruned to eliminate duplicates Z: 20 21.218 2.135 0.555 0.533 1.000 0.526 CB 1.419 20 residues pruned to eliminate duplicates Z: 21 25.489 2.205 0.482 0.603 1.000 0.650 CB 1.581 21 residues pruned to eliminate duplicates Z: 26 27.892 2.164 0.657 0.612 0.960 0.640 CB 1.458 26 residues pruned to eliminate duplicates Z: 27 29.851 2.127 0.653 0.603 1.000 0.500 CB 1.509 35 residues pruned to eliminate duplicates Z: 19 26.054 2.094 0.676 0.771 1.000 0.667 CB 1.376 19 residues pruned to eliminate duplicates Z: 18 21.719 2.119 0.529 0.798 0.941 0.765 CB 1.330 18 residues pruned to eliminate duplicates Z: 28 27.853 2.118 0.591 0.627 1.000 0.630 CB 1.412 28 residues pruned to eliminate duplicates Z: 17 22.120 2.100 0.538 0.849 1.000 0.812 CB 1.269 17 residues pruned to eliminate duplicates Z: 28 25.972 2.151 0.542 0.597 0.963 0.704 CB 1.425 28 residues pruned to eliminate duplicates Z: 26 29.214 2.174 0.587 0.624 0.960 0.720 CB 1.569 26 residues pruned to eliminate duplicates Z: 26 30.020 2.148 0.563 0.664 1.000 0.640 CB 1.537 26 residues pruned to eliminate duplicates Z: 28 28.324 2.088 0.627 0.601 0.963 0.630 CB 1.514 28 residues pruned to eliminate duplicates Z: 28 23.965 2.125 0.426 0.593 0.963 0.630 CB 1.446 28 residues pruned to eliminate duplicates Z: 28 25.758 2.087 0.544 0.565 0.963 0.556 CB 1.500 28 residues pruned to eliminate duplicates Z: 8 4.393 1.548 0.493 0.259 1.000 0.000 CB 0.947 6 1.696 1.349 -0.122 0.607 0.800 0.400 N 0.723 ? Z: 6 5.863 1.529 0.113 0.733 1.000 0.200 O 1.250 4 residues pruned to eliminate duplicates Z: 16 12.626 1.761 0.675 0.615 0.867 0.533 CB 1.144 13 residues pruned to eliminate duplicates Z: 10 6.462 1.632 0.442 0.580 0.889 0.556 CA 0.954 9 residues pruned to eliminate duplicates Z: 12 13.673 1.775 0.649 0.825 0.909 0.636 CB 1.170 12 residues pruned to eliminate duplicates Z: 14 11.223 1.805 0.516 0.656 0.769 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 11.857 1.806 0.446 0.700 0.769 0.308 CB 1.365 14 residues pruned to eliminate duplicates Z: 8 8.003 1.952 0.259 0.590 0.857 0.286 CB 1.317 8 residues pruned to eliminate duplicates Z: 13 11.571 1.879 0.455 0.654 0.833 0.583 CB 1.271 13 residues pruned to eliminate duplicates Z: 15 10.371 1.731 0.451 0.584 0.857 0.571 CA 1.189 19 residues pruned to eliminate duplicates Z: 12 12.251 1.864 0.488 0.760 0.818 0.545 CA 1.292 12 residues pruned to eliminate duplicates Z: 13 8.488 1.828 0.207 0.616 0.750 0.500 N 1.327 13 residues pruned to eliminate duplicates Z: 11 10.363 1.883 0.267 0.579 0.900 0.600 CA 1.414 10 residues pruned to eliminate duplicates Z: 10 7.186 1.865 0.196 0.689 0.889 0.556 CB 1.016 10 residues pruned to eliminate duplicates Z: 9 13.249 2.001 0.458 0.635 1.000 0.625 CA 1.414 9 residues pruned to eliminate duplicates Z: 14 11.865 1.868 0.311 0.598 0.923 0.615 CA 1.326 14 residues pruned to eliminate duplicates Z: 18 13.596 1.772 0.413 0.624 0.824 0.412 CA 1.423 15 residues pruned to eliminate duplicates Z: 9 6.282 1.599 0.138 0.808 1.000 0.875 CB 0.933 5 residues pruned to eliminate duplicates Z: 19 10.029 1.689 0.353 0.587 0.778 0.389 CB 1.223 19 residues pruned to eliminate duplicates Z: 18 13.180 1.727 0.342 0.692 1.000 0.353 CB 1.157 24 residues pruned to eliminate duplicates Z: 8 5.725 1.703 0.231 0.750 0.857 0.714 CB 0.964 8 residues pruned to eliminate duplicates Z: 12 6.677 1.695 0.221 0.489 0.909 0.273 CB 1.082 12 residues pruned to eliminate duplicates Z: 20 13.035 1.732 0.234 0.696 0.947 0.579 CB 1.235 20 residues pruned to eliminate duplicates Z: 17 10.988 1.860 0.142 0.617 0.938 0.562 CB 1.235 17 residues pruned to eliminate duplicates Z: 21 11.883 1.758 0.310 0.501 0.950 0.350 CB 1.213 21 residues pruned to eliminate duplicates Z: 16 8.942 1.750 0.195 0.518 0.933 0.533 CB 1.162 16 residues pruned to eliminate duplicates Z: 15 8.527 1.656 0.268 0.670 0.786 0.500 N 1.180 15 residues pruned to eliminate duplicates Z: 22 11.904 1.727 0.484 0.504 0.905 0.571 CB 1.116 22 residues pruned to eliminate duplicates Z: 15 8.663 1.790 0.322 0.516 0.857 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 20 9.499 1.707 0.166 0.692 0.842 0.421 CB 1.090 20 residues pruned to eliminate duplicates Z: 17 13.601 1.835 0.488 0.647 0.875 0.312 CB 1.240 17 residues pruned to eliminate duplicates Z: 18 12.877 1.803 0.498 0.649 0.824 0.294 CB 1.222 18 residues pruned to eliminate duplicates Z: 21 11.389 1.755 0.476 0.565 0.800 0.350 CB 1.154 21 residues pruned to eliminate duplicates Z: 19 11.845 1.840 0.413 0.559 0.833 0.667 CB 1.217 19 residues pruned to eliminate duplicates Z: 18 12.814 1.731 0.453 0.640 1.000 0.706 CB 1.084 18 residues pruned to eliminate duplicates Z: 18 13.991 1.807 0.535 0.685 0.824 0.471 CB 1.254 18 residues pruned to eliminate duplicates Z: 18 11.234 1.789 0.577 0.632 0.765 0.471 CB 1.116 18 residues pruned to eliminate duplicates Z: 19 12.927 1.755 0.382 0.750 0.889 0.667 CB 1.130 19 residues pruned to eliminate duplicates Z: 16 14.597 1.755 0.335 0.845 0.933 0.533 CB 1.283 16 residues pruned to eliminate duplicates Z: 23 14.654 1.680 0.479 0.733 0.864 0.591 CB 1.181 23 residues pruned to eliminate duplicates 7 1.749 1.229 0.665 0.381 0.833 0.500 CB 0.475 ? 375 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 14 E: 10 F: 6 G: 26 H: 13 I: 20 J: 84 K: 12 L: 39 M: 10 N: 10 O: 7 P: 37 Q: 27 R: 40 CC for partial structure against native data = 26.00 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.473, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2830 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 21.873 2.269 0.379 0.776 0.875 0.875 CB 1.565 B: 18 18.780 2.144 0.269 0.749 0.941 0.529 CB 1.423 18 residues pruned to eliminate duplicates C: 27 43.466 2.113 0.939 0.925 1.000 0.808 CB 1.460 D: 26 42.344 2.160 0.797 0.926 1.000 0.920 CB 1.530 25 residues pruned to eliminate duplicates E: 12 20.124 2.050 0.746 0.889 0.818 0.364 CA 1.492 F: 15 18.908 1.917 0.528 0.853 1.000 0.786 CA 1.275 G: 19 22.463 2.091 0.430 0.795 1.000 0.833 CA 1.367 18 residues pruned to eliminate duplicates H: 19 23.841 2.150 0.607 0.774 0.944 0.667 CB 1.352 18 residues pruned to eliminate duplicates I: 11 19.787 2.169 0.513 0.893 0.900 0.700 CA 1.521 11 residues pruned to eliminate duplicates J: 28 35.006 2.105 0.682 0.917 0.963 0.852 CB 1.395 28 residues pruned to eliminate duplicates K: 26 36.827 2.151 0.538 0.922 1.000 0.880 CB 1.566 26 residues pruned to eliminate duplicates L: 10 16.564 2.080 0.669 0.846 0.889 0.556 CA 1.330 M: 13 16.209 1.970 0.242 0.856 0.917 0.583 N 1.539 13 residues pruned to eliminate duplicates N: 28 34.317 2.135 0.456 0.906 1.000 0.852 CB 1.511 28 residues pruned to eliminate duplicates O: 28 25.791 1.997 0.270 0.922 1.000 0.889 CA 1.377 28 residues pruned to eliminate duplicates P: 13 23.397 1.987 0.660 0.912 1.000 0.583 CA 1.450 12 residues pruned to eliminate duplicates Q: 26 36.901 2.125 0.664 0.919 1.000 0.760 CB 1.471 26 residues pruned to eliminate duplicates R: 12 22.622 2.145 0.381 0.877 1.000 0.727 CA 1.672 13 residues pruned to eliminate duplicates S: 12 23.282 2.009 0.781 0.852 0.909 0.636 CA 1.596 12 residues pruned to eliminate duplicates T: 16 24.683 2.199 0.363 0.875 1.000 0.733 CB 1.547 16 residues pruned to eliminate duplicates U: 45 43.729 2.072 0.641 0.889 0.977 0.727 CA 1.428 28 residues pruned to eliminate duplicates V: 25 35.928 2.070 0.652 0.918 1.000 0.958 CB 1.512 25 residues pruned to eliminate duplicates W: 10 10.163 1.960 0.487 0.505 0.778 0.556 CA 1.488 X: 8 10.411 2.014 0.661 0.839 0.857 0.571 CA 1.025 8 residues pruned to eliminate duplicates Y: 13 9.816 1.849 0.254 0.590 1.000 0.667 CB 1.121 Z: 17 9.787 2.062 0.491 0.364 0.688 0.562 CB 1.340 9 residues pruned to eliminate duplicates Z: 9 5.850 1.800 0.411 0.384 0.875 0.500 CB 1.053 Z: 15 8.427 1.772 0.407 0.730 0.786 0.571 CB 0.935 15 residues pruned to eliminate duplicates Z: 11 16.704 1.975 0.805 0.819 0.900 0.600 CA 1.248 Z: 16 19.730 1.833 0.834 0.846 0.933 0.533 CA 1.206 16 residues pruned to eliminate duplicates Z: 17 16.413 1.951 0.522 0.815 0.938 0.500 CB 1.121 17 residues pruned to eliminate duplicates Z: 12 18.103 2.090 0.667 0.838 0.909 0.636 CA 1.288 12 residues pruned to eliminate duplicates Z: 7 7.261 1.610 0.759 0.842 1.000 0.833 CB 0.780 Z: 11 19.488 2.001 0.777 0.812 1.000 0.600 CA 1.321 10 residues pruned to eliminate duplicates Z: 13 24.474 2.089 0.884 0.893 0.917 0.583 CA 1.405 12 residues pruned to eliminate duplicates Z: 9 11.094 2.050 0.351 0.522 0.875 0.750 CA 1.584 9 residues pruned to eliminate duplicates Z: 13 20.145 2.006 0.510 0.898 1.000 0.667 CA 1.373 13 residues pruned to eliminate duplicates Z: 11 9.985 1.716 0.425 0.810 0.900 0.700 CA 1.095 Z: 15 24.762 2.229 0.496 0.861 1.000 0.643 CB 1.458 16 residues pruned to eliminate duplicates Z: 8 3.873 1.886 0.175 0.304 0.857 0.571 CB 0.958 7 residues pruned to eliminate duplicates Z: 10 5.657 1.826 0.420 0.497 1.000 0.667 CB 0.730 10 residues pruned to eliminate duplicates Z: 15 12.938 2.102 0.005 0.827 1.000 0.786 CB 1.233 15 residues pruned to eliminate duplicates Z: 13 19.074 1.998 0.546 0.912 1.000 0.917 CA 1.262 13 residues pruned to eliminate duplicates Z: 17 26.013 1.952 0.891 0.913 1.000 1.000 CA 1.246 14 residues pruned to eliminate duplicates Z: 11 9.176 1.899 0.469 0.761 0.900 0.300 CB 0.917 11 residues pruned to eliminate duplicates Z: 26 31.396 2.122 0.356 0.921 1.000 0.960 CB 1.536 26 residues pruned to eliminate duplicates Z: 11 9.866 1.918 0.329 0.476 0.800 0.500 CA 1.567 11 residues pruned to eliminate duplicates Z: 26 20.452 2.005 0.615 0.477 0.920 0.520 CB 1.406 16 residues pruned to eliminate duplicates Z: 15 20.045 2.028 0.690 0.905 1.000 1.000 CA 1.112 15 residues pruned to eliminate duplicates Z: 29 13.986 1.608 0.582 0.456 0.893 0.536 CB 1.216 29 residues pruned to eliminate duplicates Z: 13 16.542 1.932 0.411 0.918 1.000 0.750 CA 1.236 13 residues pruned to eliminate duplicates Z: 15 19.566 1.953 0.640 0.841 0.929 0.857 CB 1.311 15 residues pruned to eliminate duplicates Z: 29 38.416 2.065 0.793 0.921 0.964 0.857 CB 1.432 29 residues pruned to eliminate duplicates Z: 32 32.960 1.993 0.666 0.832 0.903 0.742 CB 1.482 32 residues pruned to eliminate duplicates Z: 19 21.526 2.080 0.522 0.810 0.944 0.667 CB 1.296 19 residues pruned to eliminate duplicates Z: 18 12.896 1.621 0.512 0.800 0.882 0.647 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 8.441 1.846 0.147 0.855 0.909 0.545 CB 0.976 11 residues pruned to eliminate duplicates Z: 9 8.907 1.971 0.228 0.851 0.750 0.500 CA 1.285 Z: 9 9.431 1.885 0.276 0.670 0.875 0.625 CB 1.355 9 residues pruned to eliminate duplicates Z: 15 14.080 1.933 0.452 0.784 0.786 0.571 CB 1.329 15 residues pruned to eliminate duplicates Z: 18 16.031 1.839 0.914 0.755 0.882 0.412 CB 0.998 18 residues pruned to eliminate duplicates Z: 8 11.820 1.888 0.143 0.860 1.000 0.714 CB 1.523 10 residues pruned to eliminate duplicates Z: 15 26.287 2.052 0.971 0.908 0.929 0.857 CA 1.329 15 residues pruned to eliminate duplicates Z: 13 11.575 1.625 0.778 0.861 0.917 0.667 CA 0.927 6 residues pruned to eliminate duplicates Z: 13 18.027 2.099 0.679 0.863 0.917 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 26 40.914 2.139 0.958 0.910 0.960 0.520 CB 1.444 26 residues pruned to eliminate duplicates Z: 11 8.115 1.851 0.076 0.702 0.900 0.700 CB 1.191 Z: 12 14.117 1.843 0.547 0.890 0.909 0.727 CB 1.181 11 residues pruned to eliminate duplicates Z: 6 3.166 1.723 0.422 0.553 0.800 0.600 N 0.686 Z: 7 7.834 2.114 -0.243 0.879 1.000 0.833 CA 1.449 6 residues pruned to eliminate duplicates Z: 48 41.806 2.015 0.544 0.892 0.979 0.766 CA 1.439 48 residues pruned to eliminate duplicates Z: 8 7.333 1.881 -0.104 0.713 1.000 0.857 N 1.356 9 residues pruned to eliminate duplicates Z: 21 13.344 1.889 0.326 0.500 0.900 0.700 CB 1.324 Z: 9 6.105 1.552 0.660 0.577 0.750 0.750 N 1.037 Z: 12 13.718 1.933 0.475 0.864 0.909 0.909 CA 1.170 12 residues pruned to eliminate duplicates Z: 16 14.589 1.744 0.561 0.844 1.000 0.533 CB 1.029 18 residues pruned to eliminate duplicates Z: 27 21.717 1.904 0.304 0.652 1.000 0.731 CB 1.490 21 residues pruned to eliminate duplicates Z: 8 9.310 1.624 0.446 0.587 1.000 0.857 O 1.379 Z: 15 23.048 2.026 0.751 0.861 1.000 0.786 CA 1.276 15 residues pruned to eliminate duplicates Z: 16 21.731 1.944 0.599 0.913 0.933 0.933 CA 1.369 16 residues pruned to eliminate duplicates Z: 8 11.145 1.606 0.943 0.732 1.000 0.857 N 1.096 8 residues pruned to eliminate duplicates Z: 16 25.437 1.978 1.109 0.906 0.867 0.533 CA 1.292 17 residues pruned to eliminate duplicates Z: 10 6.211 1.806 -0.020 0.684 1.000 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 26 25.725 1.988 0.668 0.595 0.920 0.640 CB 1.539 28 residues pruned to eliminate duplicates Z: 14 11.187 1.652 0.695 0.824 0.846 0.615 CA 0.989 14 residues pruned to eliminate duplicates Z: 8 9.729 2.021 0.137 0.870 1.000 0.857 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 14.383 1.870 0.553 0.857 1.000 0.625 CA 1.291 9 residues pruned to eliminate duplicates Z: 13 12.259 1.735 0.451 0.871 1.000 0.917 CA 1.025 15 residues pruned to eliminate duplicates Z: 7 11.999 2.122 0.264 0.759 1.000 0.833 CA 1.451 7 residues pruned to eliminate duplicates Z: 12 9.701 1.490 0.263 0.770 1.000 0.545 CB 1.224 Z: 13 13.822 1.730 0.390 0.915 1.000 1.000 CA 1.172 13 residues pruned to eliminate duplicates Z: 12 18.509 1.880 0.643 0.868 1.000 0.909 CB 1.321 12 residues pruned to eliminate duplicates Z: 10 6.686 1.418 0.394 0.629 1.000 0.444 CB 0.999 Z: 11 13.158 1.748 0.370 0.886 1.000 0.900 CB 1.254 11 residues pruned to eliminate duplicates 6 1.977 1.668 0.949 0.829 0.800 0.600 CB 0.256 ? Z: 10 6.707 1.575 0.399 0.819 0.778 0.556 CB 0.988 Z: 13 16.998 1.801 0.640 0.895 1.000 0.917 CB 1.191 14 residues pruned to eliminate duplicates Z: 8 8.355 1.853 0.373 0.874 0.714 0.714 CA 1.264 6 residues pruned to eliminate duplicates Z: 6 5.445 1.782 0.439 0.396 1.000 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 13 13.143 1.828 0.343 0.622 1.000 0.583 CB 1.377 16 residues pruned to eliminate duplicates Z: 10 13.802 1.996 0.536 0.849 0.889 0.667 CB 1.251 10 residues pruned to eliminate duplicates Z: 12 9.071 1.751 0.353 0.777 0.818 0.636 CA 1.105 Z: 18 17.042 2.010 0.279 0.768 0.941 0.647 CB 1.347 18 residues pruned to eliminate duplicates Z: 16 19.592 2.125 0.678 0.874 0.933 0.533 CB 1.107 16 residues pruned to eliminate duplicates Z: 14 13.965 1.719 0.770 0.756 0.846 0.538 CB 1.197 12 residues pruned to eliminate duplicates Z: 14 14.452 1.794 0.799 0.794 0.923 0.615 CB 1.039 14 residues pruned to eliminate duplicates Z: 12 8.985 1.759 0.191 0.760 0.909 0.545 CB 1.129 Z: 12 21.830 2.018 0.934 0.908 0.909 0.636 CA 1.318 12 residues pruned to eliminate duplicates Z: 13 15.278 1.814 0.691 0.838 0.917 0.750 CB 1.172 15 residues pruned to eliminate duplicates Z: 25 34.891 1.979 0.808 0.869 0.958 0.583 CA 1.518 25 residues pruned to eliminate duplicates Z: 17 19.966 1.974 0.709 0.910 1.000 0.812 CA 1.049 17 residues pruned to eliminate duplicates Z: 9 8.666 1.737 0.685 0.718 0.875 0.625 CA 0.982 8 residues pruned to eliminate duplicates Z: 14 12.792 1.831 0.400 0.806 0.923 0.538 CB 1.148 14 residues pruned to eliminate duplicates Z: 20 31.026 2.057 0.803 0.904 0.947 0.368 CB 1.443 20 residues pruned to eliminate duplicates Z: 10 18.271 1.992 0.869 0.879 0.889 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 15.576 1.775 0.618 0.901 1.000 1.000 CB 1.224 11 residues pruned to eliminate duplicates Z: 13 16.364 2.024 0.395 0.912 1.000 1.000 CB 1.185 13 residues pruned to eliminate duplicates Z: 14 12.049 1.899 0.518 0.544 0.846 0.692 N 1.312 14 residues pruned to eliminate duplicates Z: 19 16.689 1.960 0.493 0.633 0.944 0.333 CB 1.256 15 residues pruned to eliminate duplicates Z: 10 13.777 1.761 0.615 0.904 0.889 0.778 N 1.294 10 residues pruned to eliminate duplicates Z: 6 4.215 1.557 0.536 0.589 0.800 0.800 CA 0.904 6 residues pruned to eliminate duplicates Z: 28 36.272 2.099 0.624 0.923 1.000 0.852 CB 1.439 28 residues pruned to eliminate duplicates Z: 12 24.645 2.067 0.661 0.888 1.000 0.455 CA 1.559 12 residues pruned to eliminate duplicates Z: 9 15.106 2.032 0.457 0.846 1.000 0.750 CB 1.340 9 residues pruned to eliminate duplicates Z: 14 13.223 1.824 0.400 0.884 1.000 0.692 CB 1.037 13 residues pruned to eliminate duplicates Z: 17 18.354 1.896 0.850 0.768 0.938 0.438 CB 1.100 19 residues pruned to eliminate duplicates Z: 11 9.727 1.816 0.221 0.727 1.000 0.400 CB 1.131 12 residues pruned to eliminate duplicates Z: 12 11.041 1.925 0.248 0.561 0.909 0.636 N 1.437 12 residues pruned to eliminate duplicates Z: 13 21.389 1.940 0.818 0.876 0.917 0.667 CA 1.388 13 residues pruned to eliminate duplicates Z: 29 15.280 1.885 0.360 0.504 0.929 0.536 CB 1.209 18 residues pruned to eliminate duplicates Z: 12 14.236 2.023 0.262 0.904 1.000 1.000 CB 1.197 12 residues pruned to eliminate duplicates Z: 15 16.456 1.743 0.684 0.904 0.929 0.714 CB 1.150 15 residues pruned to eliminate duplicates Z: 9 7.300 1.608 0.242 0.893 1.000 0.750 CB 0.928 9 residues pruned to eliminate duplicates Z: 7 4.390 1.639 0.167 0.340 1.000 0.500 CB 1.116 Z: 7 7.817 2.125 0.443 0.453 0.833 0.833 CB 1.310 8 residues pruned to eliminate duplicates Z: 11 5.284 1.645 0.212 0.599 0.800 0.600 CB 0.953 11 residues pruned to eliminate duplicates Z: 9 9.518 1.816 0.567 0.761 0.875 0.875 CB 1.072 12 residues pruned to eliminate duplicates Z: 10 6.371 1.712 0.171 0.480 0.889 0.889 CB 1.217 10 residues pruned to eliminate duplicates Z: 19 15.117 1.917 0.381 0.496 0.944 0.667 CB 1.431 19 residues pruned to eliminate duplicates Z: 26 28.676 2.149 0.630 0.629 0.960 0.600 CB 1.510 26 residues pruned to eliminate duplicates Z: 9 13.803 1.854 0.621 0.907 1.000 0.750 CB 1.155 10 residues pruned to eliminate duplicates Z: 11 7.782 1.917 0.338 0.484 0.900 0.800 CB 1.083 11 residues pruned to eliminate duplicates Z: 9 7.009 1.857 0.577 0.455 0.875 0.625 CB 1.012 9 residues pruned to eliminate duplicates Z: 9 11.944 1.770 0.622 0.864 1.000 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 4.545 1.800 0.247 0.563 0.800 0.600 CB 1.065 Z: 6 8.519 1.736 0.613 0.716 0.800 0.800 CA 1.398 6 residues pruned to eliminate duplicates Z: 12 5.489 1.693 0.589 0.387 0.636 0.545 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 3.361 1.822 0.447 0.206 0.500 0.250 C 1.277 9 residues pruned to eliminate duplicates Z: 11 7.968 1.505 0.514 0.695 0.900 0.600 CB 1.028 11 residues pruned to eliminate duplicates Z: 15 16.025 1.994 0.499 0.613 0.929 0.643 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 4.623 1.402 0.005 0.685 1.000 0.400 CB 1.239 Z: 6 7.610 1.809 -0.060 0.870 1.000 1.000 CB 1.461 Z: 7 10.088 1.620 0.843 0.549 1.000 0.667 N 1.314 7 residues pruned to eliminate duplicates Z: 11 12.435 1.986 0.231 0.873 1.000 0.900 CA 1.171 11 residues pruned to eliminate duplicates Z: 8 6.279 1.613 0.199 0.680 1.000 0.429 CB 1.040 Z: 14 10.910 1.632 0.786 0.828 0.923 0.769 CA 0.846 12 residues pruned to eliminate duplicates Z: 12 16.070 1.892 0.912 0.832 0.818 0.364 CA 1.229 12 residues pruned to eliminate duplicates Z: 14 14.819 1.818 0.705 0.802 0.923 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 10 8.525 1.551 0.580 0.687 1.000 0.556 CB 0.976 10 residues pruned to eliminate duplicates 6 0.739 1.453 0.065 0.289 1.000 0.400 CB 0.270 ? Z: 12 11.740 1.945 0.752 0.454 1.000 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 9 11.821 1.849 0.680 0.833 0.875 0.750 CA 1.153 9 residues pruned to eliminate duplicates Z: 16 23.059 1.833 1.158 0.884 0.933 0.733 CA 1.165 15 residues pruned to eliminate duplicates Z: 11 12.054 1.878 0.481 0.563 1.000 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 9 10.380 1.814 0.332 0.506 1.000 0.375 CA 1.509 9 residues pruned to eliminate duplicates 8 1.954 1.458 0.073 0.304 0.857 0.429 CB 0.684 ? Z: 20 17.080 1.938 0.466 0.656 0.895 0.579 CA 1.333 24 residues pruned to eliminate duplicates Z: 15 12.954 1.942 0.534 0.582 0.929 0.571 CA 1.157 11 residues pruned to eliminate duplicates Z: 14 8.266 1.646 0.499 0.498 0.846 0.538 CA 1.100 16 residues pruned to eliminate duplicates Z: 13 15.568 2.036 0.363 0.882 0.917 0.917 CA 1.279 13 residues pruned to eliminate duplicates Z: 7 5.247 1.195 0.604 0.796 1.000 0.833 O 0.862 7 residues pruned to eliminate duplicates Z: 11 15.344 1.803 0.445 0.924 1.000 0.900 N 1.308 11 residues pruned to eliminate duplicates Z: 9 12.921 1.906 0.360 0.842 1.000 0.875 CB 1.312 9 residues pruned to eliminate duplicates Z: 10 11.505 1.696 0.278 0.828 1.000 1.000 CB 1.332 Z: 6 5.923 1.684 0.831 0.749 1.000 0.800 CA 0.688 4 residues pruned to eliminate duplicates Z: 10 2.383 1.423 0.016 0.227 0.667 0.444 CB 1.133 Z: 20 12.570 1.765 0.484 0.500 0.842 0.526 CB 1.308 12 residues pruned to eliminate duplicates Z: 25 26.245 2.171 0.552 0.614 0.958 0.500 CB 1.490 26 residues pruned to eliminate duplicates Z: 6 5.451 1.623 0.387 0.536 0.800 0.400 CA 1.306 Z: 14 20.306 2.011 0.602 0.826 1.000 0.769 CA 1.318 14 residues pruned to eliminate duplicates Z: 8 8.354 1.844 0.221 0.610 0.857 0.857 N 1.474 7 residues pruned to eliminate duplicates Z: 14 14.112 1.795 0.719 0.877 0.923 0.615 CB 0.998 14 residues pruned to eliminate duplicates Z: 11 16.917 1.883 0.732 0.816 1.000 0.500 CA 1.247 13 residues pruned to eliminate duplicates Z: 11 8.857 1.609 0.391 0.623 0.900 0.600 CB 1.238 11 residues pruned to eliminate duplicates Z: 46 37.696 2.001 0.559 0.878 0.956 0.644 CB 1.368 46 residues pruned to eliminate duplicates Z: 29 37.964 2.121 0.777 0.907 1.000 0.679 CB 1.352 29 residues pruned to eliminate duplicates Z: 6 4.570 1.774 0.353 0.294 0.800 0.800 N 1.340 Z: 6 2.172 1.317 0.211 0.681 1.000 0.800 CB 0.515 6 1.519 1.377 -0.075 0.299 0.800 0.400 N 0.834 ? Z: 17 24.325 2.115 0.544 0.872 1.000 0.688 CB 1.357 17 residues pruned to eliminate duplicates Z: 9 9.808 1.823 0.268 0.821 1.000 0.750 CB 1.136 7 residues pruned to eliminate duplicates Z: 6 6.912 1.846 0.284 0.639 1.000 0.800 N 1.144 6 residues pruned to eliminate duplicates Z: 6 4.811 1.792 0.133 0.410 1.000 0.800 CA 1.164 6 residues pruned to eliminate duplicates Z: 6 7.271 1.789 0.500 0.597 1.000 0.800 CA 1.105 6 residues pruned to eliminate duplicates Z: 8 4.931 1.890 0.081 0.546 0.857 0.286 CB 1.017 Z: 14 12.379 1.860 0.704 0.777 0.923 0.538 CB 0.919 14 residues pruned to eliminate duplicates Z: 10 8.184 1.794 0.300 0.749 0.889 0.778 CB 1.053 10 residues pruned to eliminate duplicates Z: 14 6.841 1.581 0.558 0.254 0.846 0.385 CB 1.208 14 residues pruned to eliminate duplicates Z: 11 8.401 1.766 0.294 0.602 0.800 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 13 17.757 1.962 0.405 0.683 1.000 0.667 CA 1.572 13 residues pruned to eliminate duplicates Z: 8 9.889 1.806 0.485 0.510 1.000 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 19 24.430 2.125 0.680 0.792 0.944 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 11 13.321 1.732 0.910 0.760 0.900 0.400 CA 1.123 11 residues pruned to eliminate duplicates Z: 7 5.431 1.539 -0.026 0.592 1.000 0.667 C 1.355 Z: 7 8.189 1.873 0.857 0.718 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 6 3.484 1.245 0.565 0.705 0.800 0.600 CB 0.829 4 residues pruned to eliminate duplicates Z: 9 11.375 1.889 0.635 0.837 0.875 0.500 CB 1.113 9 residues pruned to eliminate duplicates Z: 10 9.224 1.929 0.627 0.686 0.778 0.667 CA 1.062 10 residues pruned to eliminate duplicates Z: 30 41.275 2.065 0.961 0.909 0.966 0.655 CB 1.392 30 residues pruned to eliminate duplicates Z: 8 8.557 1.686 0.295 0.715 1.000 1.000 CA 1.220 8 residues pruned to eliminate duplicates Z: 10 8.253 1.734 0.504 0.675 1.000 0.556 CB 0.898 8 residues pruned to eliminate duplicates Z: 10 6.949 1.584 0.421 0.735 0.889 0.556 CA 0.937 10 residues pruned to eliminate duplicates Z: 10 7.128 1.585 0.400 0.733 1.000 0.556 CB 0.868 10 residues pruned to eliminate duplicates Z: 9 3.788 1.482 0.435 0.307 0.750 0.250 CB 1.040 Z: 10 11.434 1.741 0.865 0.793 0.778 0.444 CA 1.167 10 residues pruned to eliminate duplicates Z: 9 15.252 1.978 0.689 0.810 1.000 0.875 CB 1.232 10 residues pruned to eliminate duplicates Z: 7 5.785 1.590 0.379 0.621 1.000 0.833 CB 0.961 Z: 8 13.649 1.948 0.581 0.898 1.000 0.857 CA 1.199 8 residues pruned to eliminate duplicates Z: 6 5.625 1.630 0.260 0.827 1.000 0.400 CB 0.923 6 residues pruned to eliminate duplicates Z: 8 9.885 1.989 0.149 0.849 1.000 0.714 CA 1.212 8 residues pruned to eliminate duplicates Z: 6 4.790 1.853 0.094 0.747 0.800 0.400 N 1.060 Z: 14 19.584 1.962 0.854 0.805 1.000 0.462 CA 1.144 14 residues pruned to eliminate duplicates Z: 11 13.086 1.751 0.548 0.785 1.000 0.700 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 2.192 1.285 0.325 0.394 0.800 0.600 N 0.806 Z: 6 3.099 1.747 -0.104 0.392 0.800 0.600 CB 1.241 Z: 16 25.748 1.901 1.099 0.879 1.000 0.800 CB 1.208 16 residues pruned to eliminate duplicates Z: 6 5.082 1.151 1.027 0.754 1.000 0.800 C 0.777 Z: 6 2.059 1.114 0.573 0.395 0.800 0.600 CB 0.734 Z: 7 6.664 1.693 0.205 0.779 1.000 0.833 CA 1.043 7 residues pruned to eliminate duplicates Z: 9 12.595 1.760 0.490 0.904 1.000 0.750 CA 1.210 9 residues pruned to eliminate duplicates Z: 13 8.990 1.684 0.492 0.826 0.917 0.500 CB 0.850 13 residues pruned to eliminate duplicates Z: 9 9.399 1.814 0.384 0.629 0.875 0.750 CB 1.340 9 residues pruned to eliminate duplicates Z: 26 27.210 2.118 0.553 0.632 0.960 0.800 CB 1.524 26 residues pruned to eliminate duplicates Z: 8 16.387 2.098 0.497 0.806 1.000 0.857 CA 1.511 Z: 6 6.853 1.784 0.494 0.451 1.000 0.400 CA 1.209 Z: 10 8.181 1.771 0.060 0.594 1.000 0.556 N 1.328 12 residues pruned to eliminate duplicates Z: 14 19.493 1.990 0.636 0.833 0.923 0.538 CB 1.350 14 residues pruned to eliminate duplicates Z: 12 8.011 1.653 0.593 0.538 0.909 0.727 CB 0.972 12 residues pruned to eliminate duplicates Z: 6 4.096 1.380 0.621 0.441 1.000 0.800 N 0.870 Z: 18 10.077 2.075 0.499 0.331 0.824 0.588 CB 1.149 18 residues pruned to eliminate duplicates Z: 6 4.482 1.251 0.525 0.693 0.800 0.200 CB 1.100 Z: 7 6.158 1.785 0.897 0.409 0.667 0.333 CB 1.226 Z: 9 9.517 1.942 0.383 0.877 1.000 0.875 CA 0.910 9 residues pruned to eliminate duplicates Z: 7 4.024 1.637 0.539 0.493 0.667 0.667 CA 0.985 Z: 7 2.342 1.365 0.056 0.420 1.000 0.333 N 0.721 Z: 13 16.574 1.881 0.663 0.831 1.000 0.500 CB 1.149 13 residues pruned to eliminate duplicates Z: 14 7.550 1.663 0.394 0.520 0.769 0.385 CB 1.152 14 residues pruned to eliminate duplicates Z: 10 13.028 1.991 0.506 0.816 0.889 0.556 CA 1.238 10 residues pruned to eliminate duplicates Z: 12 8.258 1.588 0.416 0.604 0.909 0.636 N 1.104 11 residues pruned to eliminate duplicates Z: 12 11.854 1.848 0.531 0.855 1.000 0.727 CA 0.932 11 residues pruned to eliminate duplicates Z: 7 3.406 1.626 0.334 0.423 0.667 0.667 CB 1.042 Z: 6 4.669 1.611 0.343 0.622 1.000 0.400 CB 0.860 5 residues pruned to eliminate duplicates Z: 7 11.260 1.849 0.716 0.618 1.000 0.833 CB 1.296 6 residues pruned to eliminate duplicates Z: 9 5.603 1.561 0.286 0.547 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 9 3.948 1.619 0.208 0.486 0.750 0.500 CB 0.966 Z: 9 3.380 1.445 0.155 0.612 0.875 0.750 CB 0.736 Z: 7 11.816 1.829 0.721 0.761 1.000 0.667 CA 1.215 9 residues pruned to eliminate duplicates Z: 6 2.368 1.611 -0.141 0.457 0.800 0.600 CB 1.000 Z: 10 9.566 1.626 0.542 0.747 0.778 0.667 CB 1.311 11 residues pruned to eliminate duplicates Z: 27 19.662 1.893 0.334 0.630 0.962 0.846 CB 1.406 27 residues pruned to eliminate duplicates Z: 8 5.709 1.748 0.455 0.546 0.857 0.571 CB 0.946 7 residues pruned to eliminate duplicates Z: 10 11.395 1.880 0.850 0.810 0.778 0.333 CB 1.072 10 residues pruned to eliminate duplicates Z: 15 13.756 1.728 0.535 0.844 0.929 0.571 CB 1.111 15 residues pruned to eliminate duplicates Z: 8 6.849 1.769 0.402 0.664 1.000 0.429 CB 0.898 8 residues pruned to eliminate duplicates Z: 11 14.249 1.940 0.523 0.860 0.900 0.800 CA 1.246 11 residues pruned to eliminate duplicates Z: 8 5.389 1.418 0.383 0.671 0.857 0.714 CB 1.035 Z: 7 7.413 1.611 0.337 0.754 1.000 0.667 O 1.121 7 residues pruned to eliminate duplicates Z: 8 5.277 1.491 0.177 0.738 0.857 0.429 N 1.071 8 residues pruned to eliminate duplicates Z: 6 3.173 1.526 0.381 0.349 0.800 0.800 CB 0.992 6 1.892 1.167 0.159 0.409 1.000 1.000 N 0.688 ? Z: 8 7.087 1.558 0.794 0.608 1.000 0.571 CB 0.865 8 residues pruned to eliminate duplicates Z: 16 13.698 1.709 0.562 0.772 0.867 0.533 CB 1.202 10 residues pruned to eliminate duplicates 6 1.305 1.244 0.119 0.403 0.600 0.400 CA 0.773 ? Z: 8 3.111 1.771 0.055 0.326 0.571 0.429 CB 1.332 4 residues pruned to eliminate duplicates Z: 13 18.513 1.980 0.536 0.730 0.917 0.917 CA 1.558 13 residues pruned to eliminate duplicates Z: 6 5.008 1.970 -0.073 0.640 1.000 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 20 5.173 1.482 0.426 0.252 0.684 0.368 N 1.092 12 residues pruned to eliminate duplicates Z: 9 6.509 1.737 0.259 0.639 1.000 0.625 N 0.924 9 residues pruned to eliminate duplicates 8 1.977 1.335 0.373 0.289 0.714 0.714 N 0.723 ? Z: 7 11.215 2.046 0.438 0.825 1.000 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 11 7.999 1.355 0.534 0.754 1.000 0.800 CB 0.970 8 residues pruned to eliminate duplicates 9 1.556 1.262 0.287 0.184 0.750 0.375 C 0.660 ? Z: 9 11.692 1.830 0.526 0.836 0.875 0.625 CA 1.266 9 residues pruned to eliminate duplicates Z: 11 13.844 1.721 0.467 0.871 1.000 0.800 CB 1.265 11 residues pruned to eliminate duplicates Z: 12 11.605 1.779 0.448 0.557 1.000 0.364 CB 1.285 12 residues pruned to eliminate duplicates Z: 9 11.302 1.841 0.568 0.710 1.000 0.875 CB 1.144 9 residues pruned to eliminate duplicates Z: 11 4.455 1.351 0.882 0.389 0.900 0.400 CB 0.693 Z: 6 3.873 1.538 0.873 0.469 0.800 0.600 CA 0.775 Using tripeptides from previous cycle as seeds Z: 6 5.735 1.633 0.529 0.347 1.000 0.600 CA 1.213 6 residues pruned to eliminate duplicates Z: 9 5.499 1.677 0.222 0.494 0.750 0.625 N 1.273 9 residues pruned to eliminate duplicates Z: 8 11.414 1.704 0.741 0.663 1.000 0.857 N 1.250 8 residues pruned to eliminate duplicates Z: 6 3.586 1.830 0.199 0.194 0.800 0.400 CA 1.316 6 residues pruned to eliminate duplicates Z: 8 6.608 1.937 0.399 0.457 0.857 0.571 N 1.124 8 residues pruned to eliminate duplicates Z: 8 11.161 1.967 0.607 0.553 1.000 0.571 CA 1.267 7 residues pruned to eliminate duplicates 6 1.868 1.094 0.330 0.402 0.800 0.600 N 0.796 ? Z: 6 2.951 1.402 0.121 0.482 1.000 1.000 N 0.855 6 residues pruned to eliminate duplicates Z: 13 11.010 1.891 0.646 0.431 1.000 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 7 4.076 1.394 0.519 0.426 1.000 0.500 N 0.849 7 residues pruned to eliminate duplicates Z: 13 7.845 1.851 0.303 0.418 0.917 0.417 CB 1.116 13 residues pruned to eliminate duplicates Z: 13 11.797 1.931 0.425 0.534 1.000 0.500 CB 1.196 13 residues pruned to eliminate duplicates Z: 16 12.088 1.832 0.681 0.423 0.867 0.600 CB 1.267 13 residues pruned to eliminate duplicates Z: 6 2.833 1.649 0.217 0.132 0.800 0.800 CA 1.249 6 residues pruned to eliminate duplicates Z: 12 13.064 1.951 0.471 0.580 1.000 0.818 CB 1.270 12 residues pruned to eliminate duplicates Z: 13 11.820 1.943 0.487 0.521 1.000 0.750 CB 1.157 13 residues pruned to eliminate duplicates Z: 12 11.626 1.885 0.640 0.509 0.909 0.727 CB 1.237 12 residues pruned to eliminate duplicates Z: 14 9.911 1.851 0.490 0.450 0.846 0.692 CB 1.240 13 residues pruned to eliminate duplicates Z: 6 5.387 1.772 0.327 0.378 0.800 0.600 CA 1.459 Z: 6 3.707 1.531 0.494 0.296 0.800 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 15 20.101 2.044 0.700 0.590 1.000 0.786 CB 1.418 16 residues pruned to eliminate duplicates Z: 15 12.349 1.743 0.294 0.771 0.929 0.786 CA 1.240 15 residues pruned to eliminate duplicates Z: 21 13.969 1.866 0.202 0.457 1.000 0.600 CB 1.455 18 residues pruned to eliminate duplicates Z: 12 11.199 1.707 0.329 0.872 0.909 0.909 CB 1.193 12 residues pruned to eliminate duplicates Z: 27 20.943 1.933 0.294 0.657 0.962 0.808 CB 1.476 26 residues pruned to eliminate duplicates Z: 12 16.977 1.802 0.494 0.891 1.000 0.818 CB 1.367 12 residues pruned to eliminate duplicates Z: 12 16.748 1.828 0.379 0.917 1.000 0.909 N 1.414 12 residues pruned to eliminate duplicates Z: 12 13.537 1.714 0.570 0.882 0.909 0.545 N 1.207 11 residues pruned to eliminate duplicates Z: 11 17.115 1.812 0.583 0.896 1.000 0.800 N 1.352 11 residues pruned to eliminate duplicates Z: 27 24.276 1.939 0.462 0.675 1.000 0.808 N 1.430 28 residues pruned to eliminate duplicates Z: 11 15.145 1.680 0.780 0.909 1.000 0.900 CA 1.136 11 residues pruned to eliminate duplicates Z: 29 19.637 1.834 0.390 0.631 0.929 0.714 CA 1.386 29 residues pruned to eliminate duplicates Z: 27 22.164 1.937 0.437 0.632 0.962 0.615 CB 1.435 27 residues pruned to eliminate duplicates Z: 13 16.319 1.974 0.494 0.779 0.917 0.667 CA 1.363 13 residues pruned to eliminate duplicates Z: 17 15.116 1.949 0.475 0.574 0.875 0.562 CB 1.399 17 residues pruned to eliminate duplicates Z: 14 21.210 2.052 0.863 0.634 0.923 0.538 CA 1.470 14 residues pruned to eliminate duplicates Z: 13 16.240 2.066 0.577 0.739 0.750 0.583 CA 1.548 13 residues pruned to eliminate duplicates Z: 12 20.003 2.132 0.596 0.667 1.000 0.545 CB 1.519 12 residues pruned to eliminate duplicates Z: 14 16.277 1.926 0.569 0.640 0.923 0.538 CA 1.419 14 residues pruned to eliminate duplicates Z: 17 18.582 1.916 0.715 0.539 0.938 0.375 CA 1.451 17 residues pruned to eliminate duplicates Z: 13 25.887 2.038 0.849 0.884 1.000 0.583 CA 1.433 12 residues pruned to eliminate duplicates Z: 13 22.368 2.028 0.766 0.836 1.000 0.500 CA 1.350 13 residues pruned to eliminate duplicates Z: 13 19.051 2.059 0.589 0.753 0.833 0.667 CB 1.610 13 residues pruned to eliminate duplicates Z: 13 27.201 2.042 0.716 0.828 1.000 0.583 CA 1.688 13 residues pruned to eliminate duplicates Z: 11 9.803 1.606 0.531 0.575 1.000 0.400 CA 1.173 11 residues pruned to eliminate duplicates Z: 14 8.332 1.768 0.340 0.454 0.923 0.385 CB 1.108 14 residues pruned to eliminate duplicates Z: 9 7.452 1.855 0.319 0.474 0.750 0.250 CB 1.474 9 residues pruned to eliminate duplicates Z: 19 11.474 1.719 0.403 0.478 0.889 0.444 N 1.290 19 residues pruned to eliminate duplicates Z: 17 12.924 1.827 0.337 0.502 1.000 0.562 N 1.321 21 residues pruned to eliminate duplicates Z: 9 11.024 1.890 0.523 0.599 0.875 0.375 CB 1.409 9 residues pruned to eliminate duplicates Z: 21 12.659 1.767 0.341 0.439 0.900 0.550 CB 1.414 17 residues pruned to eliminate duplicates Z: 10 10.292 1.857 0.404 0.496 0.889 0.556 CB 1.486 10 residues pruned to eliminate duplicates Z: 17 13.465 1.836 0.365 0.533 0.938 0.438 CA 1.388 17 residues pruned to eliminate duplicates Z: 21 14.114 1.778 0.554 0.454 0.900 0.500 CB 1.331 21 residues pruned to eliminate duplicates 6 1.987 1.547 0.384 0.228 0.800 0.200 CB 0.712 ? Z: 7 2.216 1.225 0.579 0.356 0.833 0.833 CB 0.656 7 residues pruned to eliminate duplicates Z: 16 12.798 1.925 0.377 0.471 0.933 0.533 CA 1.375 16 residues pruned to eliminate duplicates Z: 32 19.399 1.919 0.371 0.604 0.968 0.613 CB 1.240 30 residues pruned to eliminate duplicates Z: 19 19.821 1.900 0.675 0.740 0.944 0.667 CA 1.253 19 residues pruned to eliminate duplicates Z: 16 12.838 1.963 0.351 0.519 0.867 0.600 CA 1.416 16 residues pruned to eliminate duplicates Z: 13 21.390 2.032 0.650 0.862 1.000 0.667 CA 1.352 13 residues pruned to eliminate duplicates Z: 20 19.636 1.994 0.558 0.671 0.947 0.474 CA 1.307 20 residues pruned to eliminate duplicates Z: 27 21.660 2.039 0.510 0.666 0.923 0.615 CB 1.282 27 residues pruned to eliminate duplicates Z: 27 20.315 2.010 0.522 0.616 0.885 0.462 CB 1.320 28 residues pruned to eliminate duplicates Z: 15 21.378 1.984 0.865 0.820 0.929 0.500 CB 1.260 15 residues pruned to eliminate duplicates Z: 29 22.828 2.014 0.504 0.679 0.964 0.536 CA 1.253 28 residues pruned to eliminate duplicates Z: 15 23.421 1.994 0.815 0.826 1.000 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 16 15.106 1.891 0.791 0.733 0.733 0.333 CA 1.274 16 residues pruned to eliminate duplicates Z: 25 17.803 1.940 0.586 0.529 0.917 0.542 CB 1.252 25 residues pruned to eliminate duplicates Z: 34 18.728 1.952 0.296 0.594 0.909 0.576 CA 1.296 33 residues pruned to eliminate duplicates Z: 14 18.975 2.021 0.830 0.739 0.846 0.385 CA 1.357 14 residues pruned to eliminate duplicates Z: 45 23.654 1.943 0.510 0.594 0.864 0.432 CB 1.286 53 residues pruned to eliminate duplicates Z: 15 20.514 1.967 0.830 0.823 0.929 0.357 CB 1.240 15 residues pruned to eliminate duplicates Z: 6 2.991 1.786 0.237 0.305 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 22 16.178 1.886 0.586 0.601 0.857 0.381 CB 1.251 22 residues pruned to eliminate duplicates Z: 33 20.755 1.935 0.461 0.646 0.938 0.531 CB 1.208 33 residues pruned to eliminate duplicates Z: 38 18.115 1.860 0.507 0.500 0.838 0.432 CA 1.268 38 residues pruned to eliminate duplicates Z: 30 19.570 1.985 0.440 0.635 0.897 0.552 CB 1.250 30 residues pruned to eliminate duplicates Z: 12 9.367 1.924 0.243 0.616 0.909 0.455 CA 1.163 12 residues pruned to eliminate duplicates Z: 12 9.618 1.885 0.375 0.547 0.909 0.636 CA 1.176 12 residues pruned to eliminate duplicates Z: 33 21.547 1.962 0.480 0.603 0.906 0.562 CA 1.312 33 residues pruned to eliminate duplicates Z: 41 24.835 1.950 0.555 0.636 0.875 0.525 CB 1.303 41 residues pruned to eliminate duplicates Z: 46 29.633 2.017 0.415 0.720 0.889 0.667 CA 1.427 46 residues pruned to eliminate duplicates Z: 26 14.365 2.024 0.450 0.535 0.760 0.600 CA 1.245 26 residues pruned to eliminate duplicates Z: 23 13.802 1.966 0.239 0.625 0.818 0.409 CB 1.312 23 residues pruned to eliminate duplicates Z: 26 11.990 1.726 0.539 0.387 0.840 0.360 CB 1.211 26 residues pruned to eliminate duplicates Z: 9 11.863 1.952 0.576 0.667 0.875 0.875 CB 1.336 9 residues pruned to eliminate duplicates Z: 13 10.530 1.824 0.511 0.669 0.833 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 12 14.723 1.899 0.854 0.708 0.909 0.455 CB 1.148 12 residues pruned to eliminate duplicates Z: 22 26.615 1.961 0.835 0.694 0.905 0.524 CB 1.494 22 residues pruned to eliminate duplicates Z: 21 18.776 2.031 0.569 0.756 0.900 0.550 CB 1.165 21 residues pruned to eliminate duplicates Z: 27 33.146 2.140 0.518 0.849 1.000 0.885 CA 1.483 27 residues pruned to eliminate duplicates Z: 35 30.291 1.961 0.746 0.776 0.853 0.618 CB 1.394 35 residues pruned to eliminate duplicates Z: 24 38.404 2.220 0.797 0.854 0.957 0.783 CA 1.551 24 residues pruned to eliminate duplicates Z: 23 21.300 2.020 0.595 0.641 0.909 0.409 CB 1.359 23 residues pruned to eliminate duplicates Z: 26 39.676 2.143 0.675 0.945 1.000 0.840 CA 1.530 26 residues pruned to eliminate duplicates Z: 25 35.397 2.139 0.703 0.842 1.000 0.792 CB 1.478 25 residues pruned to eliminate duplicates Z: 31 31.159 2.032 0.639 0.813 0.900 0.633 CB 1.446 31 residues pruned to eliminate duplicates Z: 16 26.591 2.210 0.667 0.806 0.933 0.733 CA 1.529 16 residues pruned to eliminate duplicates Z: 26 39.328 2.143 0.821 0.861 0.920 0.640 CB 1.609 26 residues pruned to eliminate duplicates Z: 25 37.529 2.132 0.931 0.858 0.958 0.542 CB 1.430 25 residues pruned to eliminate duplicates Z: 20 30.081 2.076 0.733 0.796 1.000 0.684 CB 1.480 20 residues pruned to eliminate duplicates Z: 26 43.422 2.201 0.879 0.890 0.960 0.600 CB 1.573 26 residues pruned to eliminate duplicates Z: 30 37.534 2.074 0.783 0.872 1.000 0.655 CB 1.374 30 residues pruned to eliminate duplicates Z: 26 29.464 2.026 0.639 0.787 0.880 0.520 CA 1.566 26 residues pruned to eliminate duplicates Z: 16 33.066 2.217 0.860 0.903 0.867 0.733 CA 1.703 16 residues pruned to eliminate duplicates Z: 34 42.374 2.050 0.779 0.903 1.000 0.758 CB 1.442 34 residues pruned to eliminate duplicates Z: 28 35.631 2.079 0.875 0.888 0.889 0.519 CB 1.426 28 residues pruned to eliminate duplicates Z: 36 27.369 1.935 0.787 0.677 0.886 0.457 CB 1.283 36 residues pruned to eliminate duplicates Z: 32 38.808 2.059 0.834 0.798 0.968 0.516 CB 1.469 32 residues pruned to eliminate duplicates Z: 26 32.479 1.985 0.968 0.853 0.920 0.520 CB 1.336 26 residues pruned to eliminate duplicates Z: 31 28.700 1.940 0.734 0.775 0.967 0.433 CB 1.263 31 residues pruned to eliminate duplicates Z: 37 35.126 1.969 0.797 0.793 0.944 0.528 CB 1.355 37 residues pruned to eliminate duplicates Z: 35 43.228 2.091 0.927 0.876 0.971 0.706 CB 1.378 35 residues pruned to eliminate duplicates Z: 31 31.054 1.980 0.886 0.771 0.933 0.600 CB 1.280 31 residues pruned to eliminate duplicates Z: 47 35.343 1.964 0.734 0.792 0.891 0.565 CB 1.330 48 residues pruned to eliminate duplicates Z: 47 44.904 2.007 0.792 0.876 0.957 0.587 CA 1.399 47 residues pruned to eliminate duplicates Z: 47 47.711 2.080 0.767 0.866 0.978 0.696 CB 1.432 47 residues pruned to eliminate duplicates Z: 19 18.380 1.995 0.536 0.672 0.944 0.722 CA 1.278 19 residues pruned to eliminate duplicates Z: 17 21.603 2.023 0.760 0.745 0.938 0.625 CA 1.300 17 residues pruned to eliminate duplicates Z: 21 19.936 1.916 0.648 0.712 1.000 0.650 CA 1.165 21 residues pruned to eliminate duplicates Z: 21 19.936 1.907 0.603 0.743 0.950 0.800 CA 1.235 21 residues pruned to eliminate duplicates Z: 20 16.547 1.955 0.429 0.738 0.895 0.632 CA 1.227 20 residues pruned to eliminate duplicates Z: 16 20.966 2.045 0.690 0.805 1.000 0.533 CA 1.200 16 residues pruned to eliminate duplicates Z: 16 20.366 2.069 0.610 0.841 0.933 0.733 CA 1.261 16 residues pruned to eliminate duplicates Z: 14 18.458 2.072 0.877 0.760 0.923 0.692 CA 1.132 14 residues pruned to eliminate duplicates Z: 16 21.806 2.054 0.815 0.768 0.933 0.733 CA 1.276 16 residues pruned to eliminate duplicates Z: 24 20.712 1.846 0.943 0.575 0.870 0.522 CA 1.288 24 residues pruned to eliminate duplicates Z: 16 30.271 1.991 1.055 0.928 1.000 0.800 CA 1.338 16 residues pruned to eliminate duplicates Z: 14 27.991 1.790 1.274 0.888 1.000 0.846 CA 1.374 13 residues pruned to eliminate duplicates Z: 17 30.879 1.976 0.992 0.919 1.000 0.875 CA 1.382 17 residues pruned to eliminate duplicates Z: 10 11.732 1.723 0.561 0.701 1.000 0.333 CA 1.211 10 residues pruned to eliminate duplicates Z: 11 11.905 1.633 0.879 0.770 0.900 0.600 CB 1.073 10 residues pruned to eliminate duplicates Z: 10 8.840 1.673 0.573 0.674 0.778 0.444 CA 1.226 10 residues pruned to eliminate duplicates Z: 8 8.277 1.784 0.434 0.730 0.857 0.286 CB 1.160 8 residues pruned to eliminate duplicates Z: 12 6.954 1.692 0.267 0.613 0.727 0.273 CB 1.209 12 residues pruned to eliminate duplicates Z: 9 6.883 1.673 0.561 0.624 0.750 0.250 CA 1.105 9 residues pruned to eliminate duplicates Z: 10 10.402 1.713 0.493 0.821 1.000 0.444 CA 1.026 10 residues pruned to eliminate duplicates Z: 14 10.478 1.567 0.671 0.660 0.923 0.462 CA 1.037 14 residues pruned to eliminate duplicates Z: 13 7.175 1.556 0.476 0.625 0.750 0.500 CA 1.070 13 residues pruned to eliminate duplicates Z: 13 8.802 1.603 0.450 0.718 0.917 0.667 CA 0.979 13 residues pruned to eliminate duplicates Z: 7 3.640 1.648 0.160 0.474 0.833 0.333 N 0.957 16 residues pruned to eliminate duplicates Z: 6 3.363 1.423 0.423 0.343 1.000 0.600 CA 0.881 6 residues pruned to eliminate duplicates Z: 20 15.075 1.933 0.623 0.570 0.842 0.421 CA 1.224 33 residues pruned to eliminate duplicates Z: 13 16.607 1.973 0.740 0.698 0.917 0.833 CA 1.272 13 residues pruned to eliminate duplicates Z: 20 16.149 1.972 0.485 0.585 0.947 0.579 CA 1.231 20 residues pruned to eliminate duplicates Z: 10 8.851 1.941 0.208 0.776 0.778 0.778 CA 1.267 10 residues pruned to eliminate duplicates Z: 25 14.652 1.945 0.432 0.506 0.875 0.542 CA 1.220 28 residues pruned to eliminate duplicates Z: 9 9.193 2.027 0.531 0.723 0.875 0.625 CA 0.979 9 residues pruned to eliminate duplicates Z: 21 16.130 1.983 0.504 0.529 1.000 0.550 CA 1.176 21 residues pruned to eliminate duplicates Z: 19 14.221 1.988 0.510 0.589 0.889 0.556 CA 1.153 19 residues pruned to eliminate duplicates Z: 18 15.590 2.042 0.492 0.656 0.941 0.471 CA 1.141 18 residues pruned to eliminate duplicates Z: 24 16.817 1.947 0.650 0.595 0.913 0.565 CA 1.092 26 residues pruned to eliminate duplicates Z: 8 12.398 2.010 0.708 0.884 0.857 0.714 CA 1.151 8 residues pruned to eliminate duplicates Z: 21 17.171 1.892 0.578 0.613 1.000 0.600 CA 1.155 21 residues pruned to eliminate duplicates Z: 35 23.188 1.949 0.499 0.621 0.941 0.618 CA 1.291 43 residues pruned to eliminate duplicates Z: 7 3.803 1.753 -0.015 0.522 0.833 0.500 CB 1.056 7 residues pruned to eliminate duplicates Z: 18 15.091 1.922 0.486 0.625 0.882 0.647 CB 1.291 18 residues pruned to eliminate duplicates Z: 17 13.210 1.826 0.521 0.636 0.875 0.562 CA 1.196 17 residues pruned to eliminate duplicates Z: 23 17.680 1.978 0.493 0.595 0.864 0.636 CA 1.350 23 residues pruned to eliminate duplicates Z: 18 10.487 1.769 0.413 0.538 0.824 0.529 CA 1.191 18 residues pruned to eliminate duplicates Z: 36 18.520 1.938 0.421 0.589 0.857 0.571 CA 1.218 36 residues pruned to eliminate duplicates Z: 12 16.550 2.111 0.505 0.761 0.909 0.727 CA 1.370 12 residues pruned to eliminate duplicates Z: 13 16.805 2.041 0.489 0.743 0.917 0.583 CA 1.401 13 residues pruned to eliminate duplicates Z: 18 14.685 1.888 0.463 0.661 0.824 0.529 CB 1.349 18 residues pruned to eliminate duplicates Z: 14 14.045 1.974 0.614 0.630 0.846 0.462 CA 1.279 14 residues pruned to eliminate duplicates Z: 16 15.491 1.965 0.557 0.645 0.867 0.667 CB 1.317 16 residues pruned to eliminate duplicates Z: 40 21.463 1.869 0.527 0.544 0.872 0.487 CA 1.323 40 residues pruned to eliminate duplicates Z: 9 11.062 1.816 0.500 0.749 1.000 0.875 CA 1.149 9 residues pruned to eliminate duplicates Z: 9 7.988 1.774 0.831 0.814 0.750 0.500 CB 0.882 9 residues pruned to eliminate duplicates Z: 12 12.167 1.598 0.929 0.616 0.909 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 9 11.089 1.815 0.985 0.817 0.750 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 11 10.514 1.702 0.874 0.547 0.900 0.600 CB 1.107 11 residues pruned to eliminate duplicates Z: 12 10.785 1.652 0.865 0.639 0.818 0.727 CA 1.132 12 residues pruned to eliminate duplicates Z: 9 15.555 1.777 0.996 0.896 0.875 0.875 CA 1.269 8 residues pruned to eliminate duplicates Z: 11 10.696 1.629 0.807 0.864 0.900 0.500 CA 0.936 11 residues pruned to eliminate duplicates Z: 10 9.830 1.744 0.523 0.611 1.000 0.778 CB 1.110 Z: 6 6.270 1.661 0.474 0.562 1.000 0.600 CB 1.078 6 residues pruned to eliminate duplicates Z: 13 7.877 1.703 0.389 0.530 0.917 0.667 CB 1.018 13 residues pruned to eliminate duplicates Z: 16 7.756 1.738 0.461 0.333 0.867 0.667 CB 1.092 15 residues pruned to eliminate duplicates Z: 6 2.467 1.466 0.307 0.132 0.800 0.400 CA 1.139 6 residues pruned to eliminate duplicates Z: 11 5.735 1.765 0.114 0.410 1.000 0.600 CB 1.013 11 residues pruned to eliminate duplicates Z: 11 7.486 1.731 0.524 0.415 1.000 0.800 CB 0.980 9 residues pruned to eliminate duplicates Z: 9 5.514 1.779 0.143 0.660 0.875 0.375 CA 0.945 7 residues pruned to eliminate duplicates Z: 8 8.384 1.717 0.529 0.656 0.857 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 22 12.578 1.818 0.522 0.457 0.905 0.381 CB 1.146 21 residues pruned to eliminate duplicates Z: 15 6.652 1.766 0.090 0.580 0.786 0.429 CB 1.089 15 residues pruned to eliminate duplicates Z: 17 12.575 1.936 0.358 0.485 1.000 0.312 CB 1.214 17 residues pruned to eliminate duplicates Z: 23 14.123 1.966 0.590 0.526 0.818 0.455 CA 1.147 23 residues pruned to eliminate duplicates Z: 17 8.694 1.848 0.413 0.508 0.812 0.500 CB 1.016 17 residues pruned to eliminate duplicates Z: 27 15.397 1.939 0.511 0.465 0.846 0.500 CA 1.263 27 residues pruned to eliminate duplicates Z: 32 18.130 1.880 0.441 0.567 0.935 0.484 CB 1.204 60 residues pruned to eliminate duplicates Z: 23 16.373 1.852 0.677 0.577 0.864 0.591 CA 1.208 Z: 6 7.274 1.809 0.077 0.868 1.000 0.600 CA 1.221 6 residues pruned to eliminate duplicates Z: 19 9.669 1.908 0.182 0.443 0.889 0.278 CB 1.206 19 residues pruned to eliminate duplicates Z: 15 11.026 1.867 0.443 0.498 0.929 0.357 CA 1.180 15 residues pruned to eliminate duplicates Z: 10 16.877 2.101 0.957 0.579 1.000 0.667 CA 1.269 13 residues pruned to eliminate duplicates Z: 11 15.316 2.001 0.718 0.763 1.000 0.600 CA 1.115 11 residues pruned to eliminate duplicates Z: 29 17.295 1.899 0.501 0.490 0.964 0.571 CA 1.200 28 residues pruned to eliminate duplicates Z: 11 11.939 1.843 0.568 0.824 0.900 0.500 CA 1.096 11 residues pruned to eliminate duplicates Z: 22 16.681 1.966 0.592 0.577 0.905 0.333 CA 1.194 22 residues pruned to eliminate duplicates Z: 22 16.854 1.944 0.587 0.585 0.905 0.524 CB 1.214 22 residues pruned to eliminate duplicates Z: 31 20.788 1.852 0.764 0.551 0.933 0.567 CB 1.184 27 residues pruned to eliminate duplicates Z: 12 11.632 1.796 0.865 0.697 0.727 0.364 CA 1.203 12 residues pruned to eliminate duplicates Z: 26 21.627 1.951 0.647 0.574 0.920 0.560 CA 1.362 26 residues pruned to eliminate duplicates Z: 18 14.861 1.917 0.659 0.441 0.941 0.471 CA 1.279 18 residues pruned to eliminate duplicates Z: 26 20.868 1.939 0.636 0.564 0.920 0.560 CA 1.344 26 residues pruned to eliminate duplicates Z: 39 20.388 1.817 0.472 0.514 0.921 0.474 CA 1.324 69 residues pruned to eliminate duplicates Z: 19 25.836 2.101 0.550 0.746 1.000 0.778 CB 1.501 19 residues pruned to eliminate duplicates Z: 18 24.895 2.233 0.652 0.616 1.000 0.706 CB 1.466 18 residues pruned to eliminate duplicates Z: 26 30.443 2.131 0.610 0.605 1.000 0.680 CB 1.606 26 residues pruned to eliminate duplicates Z: 25 30.393 2.115 0.755 0.605 1.000 0.667 CB 1.512 25 residues pruned to eliminate duplicates Z: 22 22.033 2.114 0.448 0.566 0.952 0.619 CB 1.547 22 residues pruned to eliminate duplicates Z: 27 29.468 2.152 0.592 0.634 0.962 0.654 CB 1.547 27 residues pruned to eliminate duplicates Z: 26 27.576 2.163 0.594 0.632 0.960 0.800 CB 1.472 26 residues pruned to eliminate duplicates Z: 27 28.344 2.146 0.544 0.648 0.962 0.731 CB 1.520 27 residues pruned to eliminate duplicates Z: 29 24.923 2.071 0.514 0.522 0.964 0.607 CB 1.524 29 residues pruned to eliminate duplicates Z: 27 26.550 2.144 0.414 0.585 1.000 0.615 CB 1.583 27 residues pruned to eliminate duplicates Z: 30 26.400 2.025 0.578 0.524 0.966 0.621 CB 1.551 29 residues pruned to eliminate duplicates Z: 15 30.331 2.275 0.672 0.851 1.000 0.571 CB 1.577 15 residues pruned to eliminate duplicates Z: 25 28.873 2.138 0.753 0.627 0.958 0.583 CB 1.456 25 residues pruned to eliminate duplicates Z: 29 26.727 2.090 0.706 0.549 0.929 0.571 CB 1.454 29 residues pruned to eliminate duplicates Z: 28 25.091 2.046 0.607 0.596 1.000 0.593 CB 1.339 28 residues pruned to eliminate duplicates Z: 31 25.607 2.063 0.562 0.585 0.967 0.567 CB 1.384 31 residues pruned to eliminate duplicates Z: 26 29.048 2.135 0.731 0.601 0.960 0.680 CB 1.487 26 residues pruned to eliminate duplicates Z: 28 27.592 2.093 0.593 0.632 1.000 0.593 CB 1.407 31 residues pruned to eliminate duplicates Z: 9 8.966 1.874 0.562 0.781 0.875 0.750 CB 0.966 9 residues pruned to eliminate duplicates Z: 11 15.900 2.012 0.823 0.711 0.900 0.600 CB 1.258 12 residues pruned to eliminate duplicates Z: 12 12.752 1.943 0.478 0.730 0.818 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 8 7.516 1.972 0.336 0.722 0.857 0.857 CB 1.029 8 residues pruned to eliminate duplicates Z: 14 13.933 1.765 0.478 0.791 1.000 0.692 CA 1.148 14 residues pruned to eliminate duplicates Z: 13 9.350 1.788 0.547 0.698 0.750 0.417 CA 1.086 13 residues pruned to eliminate duplicates Z: 14 10.553 1.786 0.425 0.629 0.923 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 7 3.523 1.743 0.487 0.340 0.667 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 16 11.889 1.793 0.472 0.567 0.867 0.467 CA 1.257 16 residues pruned to eliminate duplicates Z: 6 5.840 1.610 0.655 0.248 1.000 0.400 CA 1.310 6 residues pruned to eliminate duplicates Z: 11 7.087 1.612 0.377 0.441 0.800 0.300 CB 1.340 Z: 6 2.295 1.027 0.134 0.732 1.000 0.200 O 0.716 6 residues pruned to eliminate duplicates Z: 9 5.666 1.444 0.288 0.586 0.750 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 10 6.584 1.543 0.185 0.663 1.000 0.667 O 1.033 6 residues pruned to eliminate duplicates Z: 10 7.330 1.571 0.069 0.813 1.000 0.778 O 1.108 10 residues pruned to eliminate duplicates Z: 19 12.036 1.732 0.254 0.678 0.944 0.611 CB 1.174 19 residues pruned to eliminate duplicates Z: 21 11.301 1.765 0.397 0.564 0.750 0.400 CB 1.285 21 residues pruned to eliminate duplicates Z: 19 13.340 1.844 0.263 0.634 0.889 0.500 CB 1.339 19 residues pruned to eliminate duplicates Z: 20 12.503 1.789 0.284 0.602 0.895 0.474 CA 1.267 20 residues pruned to eliminate duplicates Z: 20 8.896 1.697 0.130 0.582 0.895 0.526 CB 1.099 20 residues pruned to eliminate duplicates Z: 17 14.764 1.858 0.465 0.696 0.875 0.562 CB 1.296 17 residues pruned to eliminate duplicates Z: 19 8.464 1.712 0.329 0.585 0.667 0.333 CB 1.212 19 residues pruned to eliminate duplicates Z: 15 15.297 1.823 0.569 0.744 0.929 0.643 CB 1.238 15 residues pruned to eliminate duplicates Z: 18 13.184 1.824 0.363 0.651 0.941 0.471 CB 1.187 18 residues pruned to eliminate duplicates Z: 20 11.100 1.774 0.542 0.575 0.684 0.421 CB 1.266 20 residues pruned to eliminate duplicates Z: 16 9.844 1.852 0.641 0.547 0.667 0.333 CB 1.198 16 residues pruned to eliminate duplicates Z: 15 14.199 1.821 0.590 0.764 0.929 0.643 CB 1.117 15 residues pruned to eliminate duplicates Z: 29 11.012 1.640 0.537 0.464 0.714 0.357 CB 1.199 29 residues pruned to eliminate duplicates Z: 15 14.007 1.805 0.666 0.770 0.929 0.643 CB 1.055 15 residues pruned to eliminate duplicates Z: 18 13.434 1.737 0.483 0.697 0.882 0.647 CB 1.198 18 residues pruned to eliminate duplicates Z: 15 15.977 1.752 0.633 0.747 1.000 0.571 CB 1.197 15 residues pruned to eliminate duplicates Z: 14 19.730 1.779 0.800 0.799 1.000 0.615 CB 1.315 13 residues pruned to eliminate duplicates Z: 19 12.254 1.619 0.811 0.849 0.889 0.444 CB 0.821 19 residues pruned to eliminate duplicates Z: 21 10.971 1.689 0.657 0.627 0.750 0.500 CB 1.037 21 residues pruned to eliminate duplicates 353 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 6 E: 10 F: 9 G: 27 H: 13 I: 22 J: 80 K: 19 L: 38 M: 11 N: 21 O: 28 P: 9 Q: 23 R: 17 CC for partial structure against native data = 25.09 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.479, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2795 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 555 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 48 42.983 2.041 0.602 0.918 0.936 0.745 CB 1.444 B: 48 49.618 2.082 0.761 0.910 1.000 0.766 CA 1.400 48 residues pruned to eliminate duplicates C: 18 20.809 2.129 0.438 0.818 0.941 0.706 CB 1.328 D: 24 32.536 2.122 0.756 0.878 0.913 0.696 CB 1.447 24 residues pruned to eliminate duplicates E: 20 16.955 2.094 0.033 0.807 0.947 0.632 CB 1.452 18 residues pruned to eliminate duplicates F: 37 35.577 2.053 0.660 0.887 0.917 0.694 CB 1.368 37 residues pruned to eliminate duplicates G: 21 19.554 1.981 0.340 0.804 0.950 0.650 CB 1.330 20 residues pruned to eliminate duplicates H: 22 30.256 2.047 0.680 0.899 1.000 0.810 CA 1.372 22 residues pruned to eliminate duplicates I: 46 39.906 2.098 0.558 0.908 0.978 0.844 CA 1.322 46 residues pruned to eliminate duplicates J: 17 17.439 2.176 0.285 0.829 0.875 0.750 CB 1.341 17 residues pruned to eliminate duplicates K: 16 25.279 2.096 0.695 0.892 1.000 0.600 CA 1.320 16 residues pruned to eliminate duplicates L: 26 31.590 2.072 0.560 0.906 0.960 0.680 CA 1.448 26 residues pruned to eliminate duplicates M: 11 19.046 2.155 0.254 0.913 1.000 0.800 CB 1.577 11 residues pruned to eliminate duplicates N: 11 22.516 2.045 0.546 0.913 1.000 0.500 N 1.594 O: 16 17.332 2.065 0.423 0.736 0.867 0.533 CB 1.422 16 residues pruned to eliminate duplicates P: 11 16.783 2.127 0.261 0.780 0.900 0.800 CA 1.718 11 residues pruned to eliminate duplicates Q: 48 44.736 2.083 0.676 0.921 0.957 0.745 CA 1.374 48 residues pruned to eliminate duplicates R: 11 18.205 2.071 0.766 0.808 0.800 0.700 CA 1.504 11 residues pruned to eliminate duplicates S: 20 20.015 2.059 0.407 0.719 0.895 0.579 CB 1.453 20 residues pruned to eliminate duplicates T: 12 14.582 2.002 0.285 0.836 0.909 0.727 CA 1.408 12 residues pruned to eliminate duplicates U: 28 41.226 2.080 0.909 0.915 1.000 0.630 CB 1.412 28 residues pruned to eliminate duplicates V: 46 37.304 2.091 0.517 0.892 0.933 0.733 CA 1.349 46 residues pruned to eliminate duplicates W: 7 11.400 2.114 0.807 0.568 0.833 0.667 CA 1.369 X: 9 12.666 1.987 0.442 0.634 0.875 0.750 CA 1.576 7 residues pruned to eliminate duplicates Y: 10 12.288 2.010 0.684 0.752 0.889 0.667 CA 1.087 Z: 9 19.313 2.016 0.750 0.872 1.000 0.500 CA 1.410 Z: 11 9.999 1.774 0.647 0.517 1.000 0.700 CB 1.064 Z: 18 29.533 2.114 0.669 0.932 1.000 0.765 CA 1.417 18 residues pruned to eliminate duplicates Z: 14 16.112 1.954 0.458 0.832 1.000 0.769 CA 1.177 Z: 11 16.010 2.157 0.307 0.856 0.900 0.800 CB 1.471 11 residues pruned to eliminate duplicates Z: 32 27.754 1.993 0.547 0.860 0.935 0.677 CB 1.271 32 residues pruned to eliminate duplicates Z: 11 27.836 2.110 0.932 0.878 1.000 0.800 CA 1.566 11 residues pruned to eliminate duplicates Z: 14 16.128 1.938 0.565 0.854 0.923 0.692 CA 1.180 14 residues pruned to eliminate duplicates Z: 39 35.475 2.042 0.605 0.897 0.947 0.842 CA 1.327 39 residues pruned to eliminate duplicates Z: 15 22.795 2.155 0.621 0.834 0.929 0.786 CA 1.408 15 residues pruned to eliminate duplicates Z: 11 11.253 2.033 -0.093 0.823 1.000 0.800 CB 1.458 11 residues pruned to eliminate duplicates Z: 8 15.520 1.959 0.730 0.846 1.000 0.857 CA 1.286 8 residues pruned to eliminate duplicates Z: 17 31.249 2.001 1.061 0.886 1.000 0.812 CA 1.367 16 residues pruned to eliminate duplicates Z: 7 13.174 2.138 0.571 0.561 1.000 0.667 CB 1.509 Z: 7 14.258 1.938 0.582 0.817 1.000 0.833 N 1.442 Z: 10 14.108 2.002 0.116 0.906 1.000 0.889 CA 1.496 10 residues pruned to eliminate duplicates Z: 14 20.188 1.947 0.656 0.909 1.000 0.923 CA 1.233 14 residues pruned to eliminate duplicates Z: 12 19.714 2.019 0.606 0.821 0.909 0.727 CA 1.528 12 residues pruned to eliminate duplicates Z: 17 26.902 2.116 0.686 0.912 1.000 0.688 CA 1.335 17 residues pruned to eliminate duplicates Z: 12 16.564 1.804 0.664 0.910 0.909 0.364 N 1.298 Z: 42 44.292 2.101 0.794 0.886 0.902 0.585 CA 1.468 42 residues pruned to eliminate duplicates Z: 8 5.764 1.905 0.416 0.288 0.714 0.429 CB 1.435 Z: 18 14.614 1.972 0.608 0.747 0.824 0.412 CB 1.089 18 residues pruned to eliminate duplicates Z: 17 13.194 1.882 0.240 0.485 1.000 0.688 N 1.435 Z: 8 17.957 2.061 0.682 0.898 1.000 0.571 N 1.400 10 residues pruned to eliminate duplicates Z: 10 14.789 1.818 0.540 0.855 1.000 0.778 N 1.300 8 residues pruned to eliminate duplicates Z: 16 23.390 2.187 0.368 0.857 0.933 0.867 CB 1.593 16 residues pruned to eliminate duplicates Z: 22 28.027 2.109 0.569 0.918 0.905 0.857 CA 1.441 22 residues pruned to eliminate duplicates Z: 11 10.766 1.628 0.678 0.581 0.900 0.700 CA 1.281 Z: 9 7.032 1.807 0.447 0.773 0.750 0.500 CA 0.996 9 residues pruned to eliminate duplicates Z: 20 24.857 1.958 0.729 0.864 0.947 0.526 CB 1.304 20 residues pruned to eliminate duplicates Z: 8 8.267 1.865 0.396 0.426 0.857 0.429 CA 1.512 8 residues pruned to eliminate duplicates Z: 15 16.339 2.116 0.481 0.858 0.929 0.643 CB 1.105 15 residues pruned to eliminate duplicates Z: 10 11.282 1.785 0.288 0.732 1.000 1.000 CA 1.327 10 residues pruned to eliminate duplicates Z: 14 20.222 1.757 0.690 0.915 0.923 0.538 N 1.446 14 residues pruned to eliminate duplicates Z: 6 5.077 1.740 0.108 0.756 1.000 1.000 CB 0.938 Z: 27 37.147 2.104 0.729 0.864 0.962 0.769 CA 1.527 27 residues pruned to eliminate duplicates Z: 9 5.492 1.848 0.182 0.617 0.750 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 8.751 1.866 0.549 0.873 1.000 1.000 CA 0.780 9 residues pruned to eliminate duplicates Z: 20 20.397 2.092 0.574 0.556 0.842 0.632 CA 1.598 16 residues pruned to eliminate duplicates Z: 13 15.922 1.854 0.553 0.849 0.917 0.667 CA 1.291 Z: 15 16.817 1.713 0.666 0.875 0.929 0.643 CA 1.233 13 residues pruned to eliminate duplicates Z: 8 12.284 1.979 0.273 0.859 1.000 0.857 CA 1.355 Z: 12 21.798 1.930 0.786 0.891 1.000 0.636 CA 1.371 12 residues pruned to eliminate duplicates Z: 8 3.546 1.583 -0.029 0.510 0.857 0.857 CB 1.008 Z: 11 18.999 1.937 0.684 0.893 1.000 0.900 CB 1.322 11 residues pruned to eliminate duplicates Z: 9 11.844 2.045 0.541 0.672 0.750 0.750 CA 1.511 9 residues pruned to eliminate duplicates Z: 10 7.387 1.674 0.490 0.546 0.778 0.667 N 1.214 Z: 11 14.263 1.972 0.551 0.898 0.900 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 10 5.666 1.676 0.181 0.413 0.778 0.444 CA 1.344 Z: 12 4.642 1.724 -0.258 0.662 0.909 0.727 N 1.036 Z: 9 8.241 1.620 0.436 0.600 0.875 0.750 CA 1.301 10 residues pruned to eliminate duplicates Z: 14 13.133 1.741 0.423 0.786 0.923 0.846 CB 1.239 14 residues pruned to eliminate duplicates Z: 31 31.848 1.961 0.718 0.846 0.900 0.633 CB 1.424 31 residues pruned to eliminate duplicates Z: 13 12.461 1.651 0.449 0.852 1.000 0.667 CA 1.112 13 residues pruned to eliminate duplicates Z: 11 18.208 2.011 0.818 0.887 0.900 0.700 CB 1.262 10 residues pruned to eliminate duplicates Z: 48 46.136 2.056 0.726 0.891 0.936 0.617 CA 1.456 48 residues pruned to eliminate duplicates Z: 6 3.989 1.757 -0.226 0.667 1.000 0.800 CB 1.123 Z: 18 22.136 2.055 0.589 0.917 1.000 0.941 CA 1.161 18 residues pruned to eliminate duplicates Z: 8 4.910 1.982 0.288 0.419 0.714 0.429 CB 1.108 9 residues pruned to eliminate duplicates Z: 14 8.799 1.794 0.439 0.757 0.769 0.462 CB 0.978 Z: 16 13.568 1.862 0.730 0.753 0.867 0.400 CB 1.001 16 residues pruned to eliminate duplicates Z: 13 20.311 1.922 0.731 0.880 1.000 0.500 CA 1.277 12 residues pruned to eliminate duplicates Z: 14 17.326 1.929 0.731 0.745 0.923 0.692 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 6.617 1.719 0.540 0.293 1.000 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 6 3.608 1.624 0.361 0.268 0.800 0.200 CA 1.188 Z: 9 9.464 1.765 0.334 0.648 0.875 0.625 CA 1.415 Z: 10 14.534 1.791 0.585 0.722 1.000 0.889 CA 1.397 11 residues pruned to eliminate duplicates 7 1.990 1.569 0.190 0.249 0.500 0.333 O 1.161 ? Z: 6 3.189 1.639 0.495 0.427 1.000 0.400 CB 0.628 Z: 18 18.912 2.130 0.329 0.591 0.882 0.529 CB 1.684 18 residues pruned to eliminate duplicates Z: 6 2.579 1.717 0.087 0.466 0.800 0.400 CB 0.799 6 residues pruned to eliminate duplicates Z: 18 11.617 2.021 0.641 0.375 0.824 0.647 CB 1.178 16 residues pruned to eliminate duplicates Z: 22 23.134 2.166 0.520 0.630 1.000 0.667 CB 1.357 18 residues pruned to eliminate duplicates Z: 7 3.576 1.642 0.319 0.343 0.667 0.500 CB 1.199 Z: 13 18.420 1.850 0.513 0.902 1.000 0.750 CB 1.355 12 residues pruned to eliminate duplicates Z: 26 26.829 1.928 0.770 0.816 0.920 0.720 CA 1.298 26 residues pruned to eliminate duplicates Z: 17 13.761 1.926 0.276 0.470 1.000 0.688 CA 1.443 9 residues pruned to eliminate duplicates Z: 27 33.308 2.023 0.645 0.896 1.000 0.885 CA 1.407 27 residues pruned to eliminate duplicates Z: 26 12.527 1.809 0.299 0.477 0.880 0.520 CA 1.240 26 residues pruned to eliminate duplicates Z: 9 13.053 1.956 0.355 0.831 1.000 0.750 CB 1.308 8 residues pruned to eliminate duplicates Z: 12 6.225 1.441 0.589 0.872 1.000 0.818 CA 0.598 Z: 14 7.881 1.534 0.548 0.766 0.846 0.692 CA 0.859 12 residues pruned to eliminate duplicates Z: 8 7.050 1.648 0.344 0.741 0.857 0.571 CA 1.131 8 residues pruned to eliminate duplicates Z: 21 17.781 1.985 0.465 0.628 0.900 0.550 CA 1.347 17 residues pruned to eliminate duplicates Z: 10 5.782 1.724 0.247 0.368 0.889 0.778 N 1.162 10 residues pruned to eliminate duplicates Z: 7 4.477 1.536 0.053 0.459 1.000 0.500 CB 1.179 Z: 9 16.314 1.887 0.568 0.850 1.000 0.750 CB 1.444 9 residues pruned to eliminate duplicates Z: 18 28.835 2.041 0.786 0.895 0.941 0.471 CB 1.461 18 residues pruned to eliminate duplicates Z: 9 4.817 1.582 0.239 0.389 1.000 0.625 CB 0.978 Z: 7 11.049 2.074 0.443 0.790 1.000 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 12 13.432 1.832 0.557 0.887 1.000 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 8 8.157 1.778 0.435 0.891 1.000 0.714 CA 0.869 Z: 24 30.967 2.046 0.645 0.868 1.000 0.696 CB 1.403 24 residues pruned to eliminate duplicates Z: 24 19.359 2.004 0.628 0.609 0.783 0.522 CA 1.425 33 residues pruned to eliminate duplicates Z: 13 17.689 1.822 0.695 0.848 0.917 0.667 CA 1.338 14 residues pruned to eliminate duplicates Z: 7 5.083 1.549 -0.077 0.853 1.000 1.000 CB 1.073 Z: 8 8.725 2.062 0.356 0.456 0.857 0.429 CA 1.438 9 residues pruned to eliminate duplicates Z: 11 8.623 1.687 0.332 0.614 0.800 0.700 CA 1.362 8 residues pruned to eliminate duplicates Z: 6 4.073 1.772 -0.029 0.535 1.000 0.600 CB 1.023 Z: 22 23.635 2.084 0.615 0.632 0.952 0.571 CB 1.422 22 residues pruned to eliminate duplicates Z: 40 40.216 2.027 0.713 0.868 0.974 0.667 CA 1.391 40 residues pruned to eliminate duplicates Z: 12 16.602 1.911 0.517 0.870 0.909 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 8 10.985 1.849 0.821 0.764 0.857 0.714 CA 1.139 8 residues pruned to eliminate duplicates Z: 20 14.402 1.784 0.387 0.644 0.947 0.684 CA 1.232 21 residues pruned to eliminate duplicates Z: 15 19.432 1.710 0.739 0.894 1.000 0.714 CB 1.253 14 residues pruned to eliminate duplicates Z: 18 18.251 1.973 0.375 0.898 0.941 0.765 CA 1.241 18 residues pruned to eliminate duplicates Z: 12 12.897 1.804 0.562 0.796 1.000 0.455 CB 1.065 12 residues pruned to eliminate duplicates Z: 10 3.616 1.425 0.068 0.522 0.889 0.444 CB 0.872 Z: 8 14.914 1.939 0.800 0.867 1.000 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 23 26.295 2.110 0.588 0.689 0.909 0.727 CB 1.548 22 residues pruned to eliminate duplicates Z: 6 2.767 1.443 0.510 0.511 1.000 0.600 CB 0.562 Z: 13 7.089 1.588 0.564 0.485 0.833 0.500 CB 1.004 Z: 12 10.194 1.800 0.340 0.575 0.909 0.545 N 1.305 Z: 10 15.197 2.014 0.504 0.801 1.000 0.778 CA 1.285 10 residues pruned to eliminate duplicates Z: 19 12.342 1.870 0.558 0.534 0.778 0.444 CA 1.242 19 residues pruned to eliminate duplicates Z: 8 3.220 1.648 -0.237 0.586 1.000 0.571 CB 0.890 Z: 10 10.288 1.657 0.247 0.826 1.000 0.778 CB 1.252 6 residues pruned to eliminate duplicates Z: 11 12.129 1.967 0.308 0.692 1.000 0.800 CB 1.251 9 residues pruned to eliminate duplicates Z: 6 3.441 1.126 0.584 0.699 1.000 0.600 C 0.720 Z: 8 13.147 1.898 0.504 0.704 1.000 0.857 CA 1.446 10 residues pruned to eliminate duplicates Z: 6 4.024 1.708 -0.114 0.626 0.800 0.600 N 1.320 Z: 11 9.319 1.624 0.540 0.652 0.900 0.500 N 1.137 Z: 8 9.994 1.988 0.055 0.840 1.000 0.857 CB 1.344 8 residues pruned to eliminate duplicates Z: 15 26.108 2.064 0.688 0.895 1.000 0.643 CB 1.435 15 residues pruned to eliminate duplicates Z: 47 42.249 2.048 0.657 0.864 0.935 0.609 CB 1.440 47 residues pruned to eliminate duplicates Z: 15 12.944 1.699 0.579 0.804 0.929 0.643 CB 1.064 14 residues pruned to eliminate duplicates Z: 12 21.017 2.049 0.550 0.878 1.000 0.636 CA 1.448 13 residues pruned to eliminate duplicates Z: 13 6.218 1.840 0.161 0.455 0.833 0.750 CA 1.056 13 residues pruned to eliminate duplicates Z: 47 49.925 2.085 0.767 0.923 0.978 0.739 CA 1.435 48 residues pruned to eliminate duplicates Z: 12 20.724 1.949 0.966 0.847 0.818 0.364 CA 1.480 12 residues pruned to eliminate duplicates Z: 23 30.478 2.038 0.814 0.895 0.909 0.591 CB 1.386 23 residues pruned to eliminate duplicates Z: 8 9.771 1.897 0.439 0.573 0.857 0.857 CB 1.472 8 residues pruned to eliminate duplicates Z: 44 45.983 2.064 0.775 0.896 0.953 0.744 CA 1.439 44 residues pruned to eliminate duplicates Z: 47 43.716 2.045 0.890 0.903 0.913 0.435 CB 1.302 48 residues pruned to eliminate duplicates Z: 10 13.780 1.730 1.207 0.563 0.889 0.556 CA 1.273 6 1.276 1.446 0.039 0.295 0.800 0.600 N 0.597 ? Z: 12 12.046 1.758 0.278 0.904 1.000 1.000 CA 1.151 12 residues pruned to eliminate duplicates Z: 11 15.648 1.961 0.437 0.850 1.000 0.700 CA 1.301 11 residues pruned to eliminate duplicates Z: 8 13.096 1.954 0.721 0.788 0.857 0.571 CB 1.334 8 residues pruned to eliminate duplicates Z: 12 15.324 1.814 0.641 0.871 1.000 0.727 CA 1.133 12 residues pruned to eliminate duplicates Z: 8 12.542 1.741 0.837 0.626 1.000 0.571 CA 1.317 8 residues pruned to eliminate duplicates Z: 7 5.589 1.795 -0.014 0.704 0.833 0.667 N 1.286 Z: 7 6.598 1.558 0.224 0.772 1.000 0.833 N 1.110 7 residues pruned to eliminate duplicates Z: 14 9.959 1.586 0.508 0.644 0.923 0.692 CB 1.094 6 residues pruned to eliminate duplicates Z: 39 37.828 2.024 0.790 0.905 0.921 0.368 CB 1.309 39 residues pruned to eliminate duplicates Z: 32 20.911 1.782 0.628 0.570 0.903 0.613 CB 1.340 34 residues pruned to eliminate duplicates Z: 7 9.348 1.679 0.377 0.766 1.000 0.833 CB 1.304 Z: 9 6.137 1.772 0.187 0.780 0.750 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 13.503 1.868 1.047 0.527 1.000 0.600 CB 1.538 7 residues pruned to eliminate duplicates Z: 6 9.169 1.599 1.092 0.571 1.000 0.800 CB 1.144 7 residues pruned to eliminate duplicates Z: 22 11.777 1.842 0.480 0.381 0.810 0.429 CB 1.322 22 residues pruned to eliminate duplicates Z: 10 3.504 1.722 -0.039 0.486 0.889 0.667 CB 0.806 10 residues pruned to eliminate duplicates Z: 8 11.999 1.783 0.512 0.852 1.000 0.429 CB 1.244 7 residues pruned to eliminate duplicates Z: 9 10.487 2.017 0.379 0.583 0.875 0.625 CB 1.407 9 residues pruned to eliminate duplicates Z: 9 7.449 1.650 0.240 0.812 1.000 0.750 CB 0.981 9 residues pruned to eliminate duplicates Z: 13 8.777 1.970 0.239 0.467 0.750 0.583 CB 1.433 13 residues pruned to eliminate duplicates Z: 8 11.744 1.953 0.482 0.796 0.857 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 15 13.276 1.821 0.325 0.857 1.000 0.786 CA 1.084 15 residues pruned to eliminate duplicates Z: 9 3.918 1.632 0.358 0.270 0.750 0.625 N 1.082 9 residues pruned to eliminate duplicates Z: 9 7.442 1.821 0.033 0.792 0.875 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 9 8.985 1.732 0.784 0.379 0.875 0.375 CA 1.336 9 residues pruned to eliminate duplicates Z: 7 3.267 1.270 0.612 0.246 0.833 0.500 N 1.048 Z: 7 8.382 1.624 0.398 0.823 1.000 0.833 O 1.139 7 residues pruned to eliminate duplicates Z: 8 14.787 2.012 0.345 0.804 1.000 0.857 CB 1.584 8 residues pruned to eliminate duplicates Z: 10 2.983 1.510 0.310 0.271 0.556 0.333 CB 1.173 Z: 40 46.633 2.081 0.882 0.907 0.974 0.513 CB 1.390 40 residues pruned to eliminate duplicates Z: 11 14.753 1.914 0.485 0.866 1.000 1.000 CB 1.202 11 residues pruned to eliminate duplicates Z: 8 3.058 1.434 0.281 0.357 0.714 0.429 CA 1.028 Z: 9 5.460 1.677 0.458 0.843 0.750 0.625 CA 0.784 9 residues pruned to eliminate duplicates Z: 19 22.512 2.196 0.477 0.680 0.889 0.556 CB 1.559 20 residues pruned to eliminate duplicates Z: 9 16.367 1.827 0.584 0.878 1.000 1.000 CB 1.451 8 residues pruned to eliminate duplicates Z: 6 4.943 1.701 0.687 0.279 0.800 0.600 N 1.236 6 residues pruned to eliminate duplicates Z: 16 19.319 1.814 0.821 0.877 1.000 0.600 CB 1.097 15 residues pruned to eliminate duplicates Z: 7 3.796 1.836 0.334 0.408 0.667 0.500 N 1.045 7 residues pruned to eliminate duplicates 6 1.684 1.067 0.542 0.430 1.000 0.600 CB 0.492 ? Z: 12 12.472 1.823 0.275 0.832 1.000 0.727 CA 1.215 12 residues pruned to eliminate duplicates Z: 13 11.353 1.830 0.656 0.808 0.750 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 11 13.162 1.933 0.352 0.824 1.000 0.600 CA 1.203 11 residues pruned to eliminate duplicates Z: 8 3.761 1.340 0.558 0.208 0.857 0.571 CB 1.122 Z: 17 20.801 2.105 0.556 0.554 1.000 0.688 CB 1.506 17 residues pruned to eliminate duplicates Z: 6 4.366 1.324 0.992 0.463 0.800 0.400 N 0.961 Z: 6 9.953 1.839 0.587 0.848 1.000 0.600 CA 1.131 7 residues pruned to eliminate duplicates Z: 7 2.036 1.016 0.721 0.364 0.833 0.500 O 0.661 Z: 14 18.392 1.714 0.901 0.845 1.000 0.615 CB 1.163 16 residues pruned to eliminate duplicates Z: 10 7.424 1.665 0.540 0.624 0.778 0.778 N 1.104 10 residues pruned to eliminate duplicates Z: 11 5.386 1.671 0.294 0.562 0.800 0.500 CB 0.927 10 residues pruned to eliminate duplicates Z: 8 2.992 1.558 0.450 0.282 0.714 0.571 CB 0.896 Z: 6 3.071 1.495 0.373 0.288 1.000 0.600 CA 0.848 Z: 6 4.759 1.436 0.477 0.492 1.000 0.600 N 1.011 Z: 42 47.160 2.100 0.909 0.910 0.951 0.756 CA 1.370 42 residues pruned to eliminate duplicates Z: 9 3.722 1.592 0.183 0.613 0.875 0.625 CB 0.717 9 residues pruned to eliminate duplicates Z: 11 13.583 2.040 0.701 0.509 0.800 0.400 CA 1.534 11 residues pruned to eliminate duplicates Z: 6 5.391 1.539 0.642 0.648 0.800 0.800 CB 1.038 6 residues pruned to eliminate duplicates Z: 10 15.774 2.096 0.339 0.778 1.000 0.667 CA 1.466 10 residues pruned to eliminate duplicates Z: 14 15.050 1.715 0.653 0.855 1.000 0.769 CA 1.087 14 residues pruned to eliminate duplicates Z: 7 2.844 1.262 0.609 0.371 0.667 0.500 CA 0.985 Z: 8 9.729 1.688 0.559 0.819 1.000 0.714 CB 1.060 8 residues pruned to eliminate duplicates Z: 12 19.831 1.981 0.687 0.907 1.000 0.909 CA 1.272 12 residues pruned to eliminate duplicates Z: 8 3.628 1.488 0.486 0.211 0.857 0.429 CB 1.017 Z: 10 9.717 1.595 0.761 0.800 0.889 0.444 CA 0.998 10 residues pruned to eliminate duplicates Z: 19 12.320 1.939 0.307 0.724 0.944 0.833 CA 0.991 19 residues pruned to eliminate duplicates Z: 13 10.659 2.072 0.217 0.557 0.917 0.833 CA 1.259 15 residues pruned to eliminate duplicates 7 1.871 1.367 0.036 0.309 0.833 0.500 CB 0.799 ? Z: 6 6.533 1.643 0.339 0.588 1.000 0.600 CB 1.221 Z: 7 4.910 1.556 0.528 0.541 1.000 0.667 CB 0.810 Z: 6 2.743 1.597 0.073 0.441 0.800 0.600 O 0.951 4 residues pruned to eliminate duplicates 6 1.497 1.215 0.609 0.302 0.800 0.400 CB 0.533 ? Z: 7 7.505 1.329 0.761 0.742 1.000 0.667 CB 1.054 6 residues pruned to eliminate duplicates Z: 15 27.321 2.166 0.731 0.863 1.000 0.714 CB 1.429 15 residues pruned to eliminate duplicates Z: 6 2.443 1.427 -0.140 0.713 1.000 0.600 CB 0.734 Z: 6 2.518 1.294 0.515 0.859 1.000 1.000 CB 0.423 Z: 9 2.520 1.158 0.647 0.260 1.000 0.250 CB 0.614 Z: 10 13.574 1.870 0.718 0.918 1.000 0.667 CB 0.993 10 residues pruned to eliminate duplicates Z: 44 42.270 2.053 0.707 0.897 0.953 0.651 CA 1.381 44 residues pruned to eliminate duplicates Z: 9 16.065 2.110 0.438 0.901 1.000 0.875 CB 1.336 9 residues pruned to eliminate duplicates Z: 9 2.096 1.432 0.512 0.518 0.750 0.625 CB 0.448 Z: 8 4.690 1.457 0.170 0.663 1.000 0.571 CA 0.894 Z: 13 14.819 1.775 0.548 0.835 1.000 0.583 CA 1.166 13 residues pruned to eliminate duplicates Z: 7 2.198 1.431 0.096 0.514 0.667 0.333 CB 0.847 Z: 14 15.559 1.884 0.651 0.834 0.923 0.615 CA 1.126 14 residues pruned to eliminate duplicates Z: 9 17.914 1.929 0.695 0.837 1.000 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 6 3.882 1.525 0.278 0.784 1.000 0.600 CB 0.694 5 residues pruned to eliminate duplicates Z: 7 5.652 1.665 0.121 0.480 1.000 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 8 6.408 1.559 0.363 0.486 1.000 0.571 CB 1.156 Z: 9 15.351 1.863 0.918 0.912 0.875 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 7 2.660 1.250 0.695 0.526 0.833 0.500 CB 0.599 6 1.844 1.571 0.279 0.431 0.600 0.400 CB 0.735 ? Z: 7 3.701 1.392 0.734 0.399 1.000 0.333 N 0.696 7 residues pruned to eliminate duplicates Z: 16 23.732 2.171 0.419 0.864 0.933 0.933 CB 1.563 16 residues pruned to eliminate duplicates Z: 6 5.610 1.789 -0.129 0.846 1.000 0.800 CA 1.197 6 residues pruned to eliminate duplicates Z: 8 5.491 1.587 0.267 0.635 1.000 0.429 N 0.910 14 residues pruned to eliminate duplicates Z: 9 2.627 1.306 0.157 0.547 0.875 0.875 CB 0.671 9 residues pruned to eliminate duplicates Z: 6 3.271 1.428 0.028 0.783 1.000 1.000 CB 0.777 Z: 14 7.709 1.765 0.462 0.415 1.000 0.615 CB 0.906 14 residues pruned to eliminate duplicates Z: 9 7.153 1.823 0.087 0.603 0.875 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 9 8.022 1.839 0.196 0.571 1.000 0.750 CA 1.204 9 residues pruned to eliminate duplicates Z: 8 9.761 1.747 0.552 0.881 1.000 0.857 CA 0.986 7 residues pruned to eliminate duplicates Z: 7 2.843 1.650 0.423 0.287 0.833 0.500 CB 0.754 7 residues pruned to eliminate duplicates Z: 13 13.945 1.757 0.377 0.873 0.917 0.833 CB 1.322 13 residues pruned to eliminate duplicates Z: 48 46.591 2.064 0.768 0.919 0.915 0.596 CB 1.435 48 residues pruned to eliminate duplicates Z: 13 8.205 1.616 0.214 0.464 0.917 0.583 O 1.367 6 1.187 1.623 0.007 0.220 0.400 0.400 CB 1.128 ? Z: 24 16.301 1.793 0.738 0.520 0.783 0.348 CB 1.366 24 residues pruned to eliminate duplicates Z: 7 4.843 1.844 0.251 0.449 0.833 0.500 CB 1.084 Z: 6 7.532 1.678 0.068 0.834 1.000 1.000 CB 1.408 6 residues pruned to eliminate duplicates Z: 23 16.488 1.981 0.511 0.511 0.864 0.591 CB 1.345 23 residues pruned to eliminate duplicates Z: 22 21.675 2.022 0.621 0.820 0.905 0.619 CB 1.208 22 residues pruned to eliminate duplicates Z: 8 2.984 1.568 -0.091 0.286 0.857 0.429 CB 1.174 Z: 12 11.961 1.938 0.295 0.575 1.000 0.455 N 1.337 12 residues pruned to eliminate duplicates Z: 12 9.503 1.773 0.376 0.838 0.909 0.909 CA 0.965 12 residues pruned to eliminate duplicates Z: 6 4.024 1.552 0.479 0.651 0.800 0.600 CA 0.852 Z: 16 10.716 1.821 0.243 0.635 0.867 0.733 CA 1.243 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 16.642 2.130 0.564 0.736 1.000 0.857 CA 1.526 8 residues pruned to eliminate duplicates Z: 7 6.439 1.695 0.707 0.482 1.000 0.500 CA 0.926 Z: 6 6.299 1.772 0.437 0.669 1.000 1.000 CA 0.946 Z: 6 4.565 1.503 0.691 0.345 1.000 0.400 CA 0.950 Z: 9 5.559 1.734 0.641 0.265 0.750 0.375 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 6.305 1.649 0.395 0.259 0.923 0.308 CB 1.085 10 residues pruned to eliminate duplicates Z: 6 7.802 1.887 0.282 0.460 1.000 0.400 CA 1.502 6 residues pruned to eliminate duplicates Z: 8 8.589 2.010 0.140 0.431 1.000 0.714 CA 1.522 8 residues pruned to eliminate duplicates Z: 11 10.500 1.748 0.438 0.519 1.000 0.500 N 1.296 10 residues pruned to eliminate duplicates Z: 6 3.454 1.312 0.236 0.485 1.000 0.800 N 0.966 6 residues pruned to eliminate duplicates Z: 21 16.378 1.827 0.360 0.614 0.950 0.700 N 1.393 20 residues pruned to eliminate duplicates Z: 6 5.824 1.514 0.634 0.485 1.000 0.600 N 1.069 6 residues pruned to eliminate duplicates Z: 19 18.509 1.947 0.338 0.714 0.944 0.722 N 1.461 19 residues pruned to eliminate duplicates Z: 21 12.374 1.787 0.460 0.419 0.950 0.600 CB 1.215 21 residues pruned to eliminate duplicates Z: 19 18.000 1.910 0.372 0.688 0.944 0.667 N 1.443 19 residues pruned to eliminate duplicates Z: 19 18.345 1.940 0.284 0.693 1.000 0.778 N 1.456 19 residues pruned to eliminate duplicates Z: 17 17.010 1.923 0.433 0.727 0.875 0.688 N 1.436 19 residues pruned to eliminate duplicates Z: 12 14.158 1.877 0.316 0.900 1.000 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 30 20.824 1.873 0.460 0.601 0.931 0.690 CB 1.379 31 residues pruned to eliminate duplicates Z: 11 18.198 1.948 0.533 0.869 1.000 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 11 17.914 1.943 0.490 0.892 1.000 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 28 21.967 1.912 0.384 0.646 0.963 0.778 N 1.447 28 residues pruned to eliminate duplicates Z: 12 16.839 1.860 0.555 0.886 1.000 0.909 CA 1.267 12 residues pruned to eliminate duplicates Z: 18 16.456 1.884 0.426 0.747 0.882 0.647 N 1.349 18 residues pruned to eliminate duplicates Z: 13 19.182 1.880 0.499 0.910 1.000 0.833 CB 1.394 12 residues pruned to eliminate duplicates Z: 12 14.944 1.918 0.477 0.860 0.909 0.455 CA 1.287 12 residues pruned to eliminate duplicates Z: 19 19.637 1.960 0.677 0.607 0.833 0.556 CA 1.528 19 residues pruned to eliminate duplicates Z: 12 18.831 2.080 0.754 0.759 0.909 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 12 21.733 2.140 0.695 0.767 1.000 0.364 CB 1.426 12 residues pruned to eliminate duplicates Z: 13 20.148 1.964 0.793 0.748 0.917 0.667 CA 1.444 13 residues pruned to eliminate duplicates Z: 15 12.730 1.996 0.428 0.590 0.929 0.429 CB 1.179 15 residues pruned to eliminate duplicates Z: 18 18.237 1.987 0.630 0.537 0.941 0.353 CB 1.400 18 residues pruned to eliminate duplicates Z: 11 18.176 2.147 0.570 0.742 1.000 0.800 CA 1.373 11 residues pruned to eliminate duplicates Z: 11 27.138 2.200 0.752 0.817 1.000 0.800 CB 1.690 11 residues pruned to eliminate duplicates Z: 14 19.924 1.991 0.679 0.756 0.846 0.462 CB 1.556 14 residues pruned to eliminate duplicates Z: 13 21.428 1.982 0.616 0.836 1.000 0.583 CA 1.445 13 residues pruned to eliminate duplicates Z: 19 10.773 1.656 0.279 0.550 0.944 0.667 CB 1.209 11 residues pruned to eliminate duplicates Z: 6 3.885 1.369 0.075 0.812 1.000 0.800 CA 0.900 6 residues pruned to eliminate duplicates Z: 11 9.009 1.659 0.234 0.812 1.000 0.800 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 8.165 1.610 0.253 0.717 1.000 0.500 CA 1.052 11 residues pruned to eliminate duplicates Z: 7 5.714 1.732 0.487 0.453 0.833 0.167 N 1.140 7 residues pruned to eliminate duplicates Z: 16 9.705 1.715 0.451 0.586 0.867 0.467 CB 1.070 18 residues pruned to eliminate duplicates Z: 10 11.607 1.690 1.013 0.693 0.889 0.444 CA 1.073 8 residues pruned to eliminate duplicates Z: 9 8.283 1.781 0.607 0.620 0.750 0.375 CB 1.218 9 residues pruned to eliminate duplicates Z: 11 7.294 1.683 0.520 0.503 0.800 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 11 11.579 1.802 0.695 0.636 0.900 0.600 N 1.173 11 residues pruned to eliminate duplicates Z: 23 10.415 1.725 0.377 0.427 0.818 0.591 CB 1.233 23 residues pruned to eliminate duplicates Z: 21 13.142 1.786 0.498 0.485 0.850 0.500 CB 1.312 18 residues pruned to eliminate duplicates Z: 7 4.170 1.504 0.497 0.429 1.000 0.833 CB 0.813 5 residues pruned to eliminate duplicates Z: 7 7.231 1.536 0.695 0.496 1.000 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 12 15.469 2.121 0.510 0.601 1.000 0.909 CA 1.323 12 residues pruned to eliminate duplicates Z: 20 14.284 1.870 0.384 0.492 0.947 0.421 CA 1.347 18 residues pruned to eliminate duplicates Z: 17 15.805 1.897 0.593 0.656 1.000 0.500 CA 1.131 17 residues pruned to eliminate duplicates Z: 27 20.805 1.920 0.464 0.637 0.962 0.577 CB 1.328 22 residues pruned to eliminate duplicates Z: 15 18.445 1.859 0.656 0.845 1.000 0.857 CA 1.191 15 residues pruned to eliminate duplicates Z: 25 19.285 1.881 0.529 0.607 0.958 0.708 CB 1.290 24 residues pruned to eliminate duplicates Z: 14 15.954 1.895 0.622 0.875 1.000 0.769 CA 1.047 14 residues pruned to eliminate duplicates Z: 21 22.594 1.954 0.747 0.632 0.950 0.550 CA 1.376 21 residues pruned to eliminate duplicates Z: 29 20.138 1.951 0.632 0.642 0.893 0.607 CB 1.172 35 residues pruned to eliminate duplicates Z: 15 22.146 1.904 0.857 0.863 1.000 0.500 CA 1.228 15 residues pruned to eliminate duplicates Z: 22 20.814 1.969 0.554 0.642 0.952 0.476 CB 1.364 22 residues pruned to eliminate duplicates Z: 22 18.786 1.923 0.585 0.617 0.952 0.524 CB 1.264 22 residues pruned to eliminate duplicates Z: 29 15.564 1.803 0.614 0.516 0.893 0.393 CB 1.114 29 residues pruned to eliminate duplicates Z: 25 22.828 1.971 0.677 0.685 0.875 0.417 CA 1.360 25 residues pruned to eliminate duplicates Z: 28 20.177 2.020 0.536 0.597 0.852 0.519 CA 1.340 28 residues pruned to eliminate duplicates Z: 31 22.428 1.982 0.448 0.647 0.933 0.567 CA 1.333 31 residues pruned to eliminate duplicates Z: 28 14.848 1.817 0.359 0.564 0.852 0.481 CA 1.277 28 residues pruned to eliminate duplicates Z: 13 10.513 1.858 0.413 0.513 1.000 0.667 CA 1.141 13 residues pruned to eliminate duplicates Z: 43 22.064 1.837 0.586 0.544 0.881 0.429 CB 1.270 35 residues pruned to eliminate duplicates Z: 9 7.865 1.807 0.116 0.798 1.000 0.750 CA 1.062 9 residues pruned to eliminate duplicates Z: 16 8.351 1.844 0.251 0.463 0.867 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 10 7.280 1.894 0.218 0.619 0.889 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 37 18.825 1.835 0.446 0.571 0.917 0.500 CB 1.205 37 residues pruned to eliminate duplicates Z: 36 24.384 1.954 0.568 0.580 0.943 0.514 CB 1.321 36 residues pruned to eliminate duplicates Z: 8 13.242 2.021 0.391 0.843 1.000 0.571 CA 1.325 8 residues pruned to eliminate duplicates Z: 40 23.463 1.970 0.545 0.576 0.923 0.590 CB 1.242 40 residues pruned to eliminate duplicates Z: 11 7.518 1.805 0.629 0.530 0.800 0.700 CB 0.980 11 residues pruned to eliminate duplicates Z: 8 6.243 1.634 0.879 0.399 0.857 0.143 CB 0.997 8 residues pruned to eliminate duplicates Z: 7 8.846 1.822 0.862 0.481 1.000 0.167 CB 1.086 8 residues pruned to eliminate duplicates Z: 12 10.737 1.895 0.184 0.859 0.818 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 31 32.669 2.058 0.651 0.734 1.000 0.800 CA 1.422 31 residues pruned to eliminate duplicates Z: 37 33.351 1.985 0.610 0.801 0.972 0.778 CA 1.376 37 residues pruned to eliminate duplicates Z: 19 25.149 2.113 0.695 0.709 0.889 0.611 CA 1.540 19 residues pruned to eliminate duplicates Z: 24 40.396 2.193 0.986 0.850 0.957 0.739 CA 1.498 24 residues pruned to eliminate duplicates Z: 21 25.189 2.073 0.548 0.847 0.850 0.700 CB 1.533 21 residues pruned to eliminate duplicates Z: 36 26.420 2.017 0.844 0.574 0.857 0.543 CA 1.304 36 residues pruned to eliminate duplicates Z: 22 29.857 2.164 0.626 0.803 0.952 0.714 CA 1.492 22 residues pruned to eliminate duplicates Z: 29 24.856 2.024 0.588 0.629 0.929 0.571 CA 1.394 29 residues pruned to eliminate duplicates Z: 31 18.803 2.038 0.387 0.601 0.867 0.533 CA 1.272 31 residues pruned to eliminate duplicates Z: 16 21.542 2.248 0.638 0.774 0.867 0.600 CA 1.368 16 residues pruned to eliminate duplicates Z: 22 20.401 2.007 0.711 0.659 0.905 0.667 CA 1.237 22 residues pruned to eliminate duplicates Z: 32 31.981 2.069 0.818 0.716 0.935 0.645 CB 1.342 32 residues pruned to eliminate duplicates Z: 20 25.667 2.183 0.627 0.780 0.842 0.632 CA 1.538 20 residues pruned to eliminate duplicates Z: 23 28.421 2.088 0.924 0.677 0.909 0.455 CA 1.410 23 residues pruned to eliminate duplicates Z: 31 32.554 2.092 0.920 0.674 0.933 0.633 CB 1.350 31 residues pruned to eliminate duplicates Z: 19 27.403 2.197 0.715 0.682 0.944 0.333 CA 1.535 19 residues pruned to eliminate duplicates Z: 36 40.938 2.081 0.811 0.807 0.971 0.629 CA 1.447 36 residues pruned to eliminate duplicates Z: 24 22.365 1.910 0.796 0.575 0.913 0.391 CB 1.384 24 residues pruned to eliminate duplicates Z: 34 31.942 2.048 0.717 0.738 0.909 0.545 CA 1.405 34 residues pruned to eliminate duplicates Z: 44 45.661 2.107 0.668 0.865 0.953 0.721 CA 1.522 44 residues pruned to eliminate duplicates Z: 48 43.798 2.047 0.736 0.850 0.894 0.553 CB 1.491 48 residues pruned to eliminate duplicates Z: 27 26.726 2.089 0.779 0.802 0.885 0.308 CB 1.225 27 residues pruned to eliminate duplicates Z: 25 25.203 2.013 0.659 0.844 0.917 0.792 CA 1.251 25 residues pruned to eliminate duplicates Z: 33 25.039 1.942 0.662 0.677 0.875 0.656 CA 1.331 33 residues pruned to eliminate duplicates Z: 25 28.226 2.021 0.814 0.832 0.917 0.708 CA 1.287 25 residues pruned to eliminate duplicates Z: 30 24.462 1.926 0.499 0.796 0.966 0.828 CA 1.258 30 residues pruned to eliminate duplicates Z: 41 45.035 2.143 0.799 0.885 0.975 0.700 CA 1.367 41 residues pruned to eliminate duplicates Z: 14 14.831 1.949 0.858 0.634 0.846 0.462 CB 1.183 14 residues pruned to eliminate duplicates Z: 32 39.726 2.108 0.850 0.830 0.935 0.645 CB 1.470 32 residues pruned to eliminate duplicates Z: 20 26.637 2.078 0.769 0.796 0.947 0.789 CA 1.355 20 residues pruned to eliminate duplicates Z: 19 29.275 2.083 0.845 0.779 1.000 0.667 CA 1.404 19 residues pruned to eliminate duplicates Z: 21 25.670 2.002 0.775 0.743 0.900 0.850 CA 1.444 21 residues pruned to eliminate duplicates Z: 21 24.916 1.987 0.674 0.753 0.950 0.600 CA 1.406 21 residues pruned to eliminate duplicates Z: 19 27.286 2.103 0.754 0.815 1.000 0.667 CA 1.326 19 residues pruned to eliminate duplicates Z: 21 24.526 1.957 0.763 0.773 0.900 0.500 CA 1.387 21 residues pruned to eliminate duplicates Z: 25 22.883 1.888 0.752 0.776 0.875 0.625 CA 1.265 25 residues pruned to eliminate duplicates Z: 21 29.919 1.987 0.870 0.758 1.000 0.550 CA 1.430 21 residues pruned to eliminate duplicates Z: 19 33.800 2.089 0.949 0.831 1.000 0.722 CA 1.470 19 residues pruned to eliminate duplicates Z: 20 31.570 2.029 0.866 0.800 1.000 0.526 CB 1.472 20 residues pruned to eliminate duplicates Z: 20 26.333 2.020 0.880 0.777 0.895 0.526 CA 1.392 20 residues pruned to eliminate duplicates Z: 40 25.602 1.797 0.635 0.647 0.923 0.487 CA 1.318 47 residues pruned to eliminate duplicates Z: 20 28.787 1.985 0.950 0.878 1.000 0.737 CA 1.238 20 residues pruned to eliminate duplicates Z: 20 31.402 2.009 0.998 0.798 0.947 0.579 CA 1.459 20 residues pruned to eliminate duplicates Z: 19 29.661 2.069 1.010 0.820 0.889 0.556 CA 1.433 19 residues pruned to eliminate duplicates Z: 18 10.632 2.039 0.425 0.347 0.824 0.647 CB 1.271 18 residues pruned to eliminate duplicates Z: 7 3.493 1.354 0.684 0.254 0.833 0.333 N 0.996 Z: 11 8.326 1.534 0.568 0.765 0.800 0.300 CA 1.082 14 residues pruned to eliminate duplicates Z: 7 6.378 1.636 0.409 0.767 0.833 0.333 CA 1.070 7 residues pruned to eliminate duplicates Z: 10 6.948 1.626 0.443 0.660 0.778 0.444 CA 1.093 10 residues pruned to eliminate duplicates Z: 9 7.262 1.566 0.426 0.816 0.875 0.500 CA 0.998 10 residues pruned to eliminate duplicates Z: 9 7.202 1.543 0.474 0.708 0.875 0.500 CA 1.059 9 residues pruned to eliminate duplicates Z: 13 7.536 1.491 0.375 0.676 0.833 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 9 3.581 1.388 0.520 0.259 0.875 0.375 CB 0.904 Z: 6 4.408 1.570 0.461 0.361 1.000 0.800 CA 0.998 6 residues pruned to eliminate duplicates Z: 17 17.152 2.127 0.486 0.626 0.875 0.688 CA 1.376 17 residues pruned to eliminate duplicates Z: 20 17.577 2.066 0.449 0.590 0.895 0.526 CA 1.382 20 residues pruned to eliminate duplicates Z: 20 15.438 2.046 0.469 0.509 0.895 0.421 CA 1.305 20 residues pruned to eliminate duplicates Z: 20 14.457 2.060 0.313 0.607 0.842 0.632 CA 1.315 20 residues pruned to eliminate duplicates Z: 21 14.195 1.996 0.237 0.570 0.850 0.550 CA 1.413 21 residues pruned to eliminate duplicates Z: 21 17.210 2.031 0.428 0.583 0.950 0.700 CA 1.290 21 residues pruned to eliminate duplicates Z: 21 16.311 2.005 0.488 0.575 0.900 0.650 CA 1.264 21 residues pruned to eliminate duplicates Z: 18 13.978 2.089 0.374 0.625 0.824 0.765 CA 1.275 18 residues pruned to eliminate duplicates Z: 28 15.435 1.850 0.439 0.445 0.926 0.481 CA 1.275 28 residues pruned to eliminate duplicates Z: 9 9.889 2.104 0.563 0.753 0.750 0.750 CA 1.131 9 residues pruned to eliminate duplicates Z: 35 22.765 1.955 0.466 0.674 0.912 0.647 CA 1.273 31 residues pruned to eliminate duplicates Z: 14 14.458 1.724 0.769 0.721 0.923 0.615 CA 1.167 14 residues pruned to eliminate duplicates Z: 32 21.837 1.950 0.531 0.540 0.935 0.581 CA 1.350 32 residues pruned to eliminate duplicates Z: 27 16.279 1.962 0.384 0.542 0.808 0.654 CA 1.398 27 residues pruned to eliminate duplicates Z: 13 8.011 1.762 0.496 0.438 0.917 0.583 CB 1.020 13 residues pruned to eliminate duplicates Z: 14 7.257 1.863 0.371 0.353 1.000 0.538 CB 0.924 14 residues pruned to eliminate duplicates Z: 13 6.225 1.713 0.257 0.262 0.917 0.333 CB 1.195 13 residues pruned to eliminate duplicates Z: 15 5.129 1.778 0.143 0.311 0.786 0.357 CB 1.059 15 residues pruned to eliminate duplicates Z: 32 23.677 1.974 0.481 0.635 0.903 0.613 CA 1.419 32 residues pruned to eliminate duplicates Z: 26 17.033 1.934 0.382 0.665 0.880 0.480 CB 1.243 26 residues pruned to eliminate duplicates Z: 12 11.944 1.987 0.270 0.725 1.000 0.818 CA 1.165 12 residues pruned to eliminate duplicates Z: 33 21.556 1.968 0.454 0.623 0.875 0.656 CA 1.355 33 residues pruned to eliminate duplicates Z: 15 14.772 1.985 0.314 0.673 0.929 0.643 CA 1.390 15 residues pruned to eliminate duplicates Z: 34 21.734 2.012 0.392 0.651 0.879 0.636 CA 1.336 34 residues pruned to eliminate duplicates Z: 30 17.281 1.937 0.373 0.523 0.862 0.621 CA 1.368 30 residues pruned to eliminate duplicates Z: 20 12.690 1.895 0.389 0.616 0.842 0.474 CB 1.177 20 residues pruned to eliminate duplicates Z: 33 24.531 1.974 0.544 0.649 0.906 0.500 CB 1.366 33 residues pruned to eliminate duplicates Z: 21 14.607 1.914 0.371 0.586 0.900 0.550 CA 1.273 21 residues pruned to eliminate duplicates Z: 10 9.931 1.951 0.562 0.578 0.778 0.667 CA 1.295 10 residues pruned to eliminate duplicates Z: 9 5.122 1.641 0.040 0.765 1.000 0.750 CA 0.839 9 residues pruned to eliminate duplicates Z: 8 7.093 1.759 0.329 0.892 1.000 0.714 CA 0.824 8 residues pruned to eliminate duplicates Z: 9 7.417 1.685 0.504 0.664 0.875 0.875 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 7.781 1.878 -0.001 0.894 1.000 0.833 CA 1.215 7 residues pruned to eliminate duplicates Z: 9 10.606 1.716 0.654 0.677 1.000 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 10 6.973 1.627 0.687 0.584 0.889 0.444 CB 0.879 10 residues pruned to eliminate duplicates Z: 10 10.728 1.606 0.866 0.786 1.000 0.778 CB 0.928 10 residues pruned to eliminate duplicates Z: 10 10.024 1.684 1.045 0.738 0.778 0.667 CB 1.007 10 residues pruned to eliminate duplicates Z: 11 12.690 1.631 1.028 0.709 0.900 0.700 CB 1.115 9 residues pruned to eliminate duplicates Z: 6 4.727 1.470 0.133 0.834 1.000 0.800 CB 0.951 6 residues pruned to eliminate duplicates Z: 10 10.724 1.752 0.582 0.518 1.000 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 6 4.249 1.587 0.213 0.651 1.000 0.800 CB 0.858 6 residues pruned to eliminate duplicates Z: 22 10.014 1.628 0.550 0.483 0.810 0.524 CB 1.088 22 residues pruned to eliminate duplicates Z: 6 2.920 1.580 0.154 0.211 0.800 0.600 C 1.259 Z: 6 6.135 1.580 1.003 0.336 0.800 0.400 C 1.297 4 residues pruned to eliminate duplicates Z: 21 14.837 1.991 0.172 0.703 1.000 0.750 CB 1.182 21 residues pruned to eliminate duplicates Z: 23 26.212 2.147 0.464 0.636 0.955 0.545 CB 1.640 23 residues pruned to eliminate duplicates Z: 21 27.169 2.185 0.635 0.629 0.950 0.550 CB 1.586 21 residues pruned to eliminate duplicates Z: 23 24.909 2.129 0.519 0.669 1.000 0.727 CB 1.405 23 residues pruned to eliminate duplicates Z: 24 23.745 2.118 0.535 0.625 0.913 0.609 CB 1.483 24 residues pruned to eliminate duplicates Z: 23 27.712 2.146 0.590 0.641 0.955 0.636 CB 1.590 23 residues pruned to eliminate duplicates Z: 25 26.610 2.139 0.467 0.648 0.958 0.792 CB 1.572 25 residues pruned to eliminate duplicates Z: 20 21.380 2.131 0.669 0.560 0.842 0.684 CB 1.545 20 residues pruned to eliminate duplicates Z: 27 23.107 2.025 0.461 0.529 1.000 0.538 CB 1.488 25 residues pruned to eliminate duplicates Z: 18 22.828 1.980 0.742 0.798 0.941 0.471 CB 1.314 18 residues pruned to eliminate duplicates Z: 23 26.514 2.134 0.591 0.623 0.955 0.545 CB 1.553 23 residues pruned to eliminate duplicates Z: 24 25.365 2.109 0.629 0.567 0.957 0.522 CB 1.508 28 residues pruned to eliminate duplicates Z: 17 21.447 2.170 0.542 0.787 0.875 0.688 CB 1.423 17 residues pruned to eliminate duplicates Z: 27 26.892 2.120 0.569 0.631 1.000 0.615 CB 1.402 28 residues pruned to eliminate duplicates Z: 16 26.206 2.200 0.687 0.839 1.000 0.467 CB 1.362 16 residues pruned to eliminate duplicates Z: 26 24.295 2.126 0.461 0.555 0.960 0.640 CB 1.544 23 residues pruned to eliminate duplicates Z: 7 4.384 1.784 0.549 0.406 0.833 0.167 CB 0.858 8 residues pruned to eliminate duplicates Z: 9 7.055 1.486 0.145 0.780 1.000 0.750 O 1.145 9 residues pruned to eliminate duplicates Z: 16 7.406 1.542 0.412 0.435 0.867 0.600 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 7.219 1.521 0.284 0.691 1.000 0.571 O 1.173 8 residues pruned to eliminate duplicates Z: 15 7.997 1.472 0.223 0.562 1.000 0.429 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 9.164 1.441 0.300 0.841 1.000 0.900 O 1.153 11 residues pruned to eliminate duplicates Z: 17 14.785 1.858 0.283 0.704 1.000 0.500 CB 1.289 11 residues pruned to eliminate duplicates Z: 9 10.551 1.754 0.253 0.744 1.000 0.750 CB 1.364 22 residues pruned to eliminate duplicates Z: 6 5.543 1.570 1.141 0.286 0.800 0.400 CB 1.174 6 residues pruned to eliminate duplicates Z: 8 15.899 1.953 0.535 0.831 1.000 0.857 CA 1.506 13 residues pruned to eliminate duplicates 6 1.824 1.071 0.346 0.413 1.000 0.600 N 0.619 ? Z: 15 11.790 1.691 0.258 0.756 0.929 0.643 CA 1.270 15 residues pruned to eliminate duplicates Z: 16 11.627 1.701 0.701 0.440 0.800 0.467 CA 1.379 30 residues pruned to eliminate duplicates Z: 14 10.950 1.734 0.450 0.745 0.923 0.615 CA 1.052 14 residues pruned to eliminate duplicates Z: 13 17.610 1.801 0.839 0.802 0.917 0.417 CA 1.286 13 residues pruned to eliminate duplicates Z: 26 17.594 1.693 0.675 0.694 0.840 0.560 CB 1.237 22 residues pruned to eliminate duplicates Z: 14 17.697 1.723 0.658 0.873 1.000 0.538 CA 1.251 14 residues pruned to eliminate duplicates Z: 13 16.054 1.844 0.654 0.730 0.917 0.333 CA 1.348 13 residues pruned to eliminate duplicates Z: 9 7.189 1.738 0.353 0.643 0.750 0.625 CA 1.261 9 residues pruned to eliminate duplicates Z: 16 17.834 1.799 0.597 0.656 0.933 0.333 CA 1.485 16 residues pruned to eliminate duplicates Z: 18 15.168 1.761 0.474 0.683 0.882 0.471 CB 1.358 18 residues pruned to eliminate duplicates Z: 15 14.858 1.740 0.631 0.827 0.857 0.571 CB 1.230 15 residues pruned to eliminate duplicates Z: 16 17.778 1.751 0.771 0.759 0.867 0.533 CA 1.357 16 residues pruned to eliminate duplicates Z: 8 7.605 1.888 0.520 0.564 0.857 0.286 N 1.098 9 residues pruned to eliminate duplicates Z: 10 7.994 1.764 0.313 0.684 0.778 0.444 CB 1.250 10 residues pruned to eliminate duplicates Z: 12 11.862 1.963 0.553 0.650 0.909 0.636 CB 1.123 14 residues pruned to eliminate duplicates Z: 13 11.244 1.868 0.522 0.674 0.833 0.417 CB 1.167 12 residues pruned to eliminate duplicates Z: 12 8.151 1.955 0.344 0.691 0.727 0.364 CB 1.079 12 residues pruned to eliminate duplicates Z: 13 9.440 1.811 0.476 0.571 0.833 0.417 CB 1.143 13 residues pruned to eliminate duplicates Z: 14 13.192 1.797 0.735 0.622 0.923 0.615 CB 1.134 15 residues pruned to eliminate duplicates Z: 12 13.348 1.956 0.573 0.729 0.909 0.364 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 12.464 1.835 0.482 0.736 1.000 0.583 CB 1.070 12 residues pruned to eliminate duplicates Z: 14 13.003 1.767 0.678 0.735 0.923 0.385 CB 1.067 13 residues pruned to eliminate duplicates Z: 13 10.442 1.816 0.407 0.800 0.917 0.667 CB 0.990 13 residues pruned to eliminate duplicates Z: 8 4.905 1.426 0.476 0.575 0.857 0.286 CB 0.956 6 residues pruned to eliminate duplicates Z: 15 9.119 1.595 0.468 0.796 0.929 0.714 CB 0.865 15 residues pruned to eliminate duplicates 7 1.787 1.407 0.514 0.232 0.500 0.333 N 0.936 ? 373 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 8 D: 11 E: 8 F: 6 G: 9 H: 14 I: 11 J: 28 K: 18 L: 36 M: 6 N: 10 O: 37 P: 12 Q: 62 R: 8 S: 28 T: 26 U: 13 CC for partial structure against native data = 26.85 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.471, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2798 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 577 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 28.304 2.123 0.596 0.863 0.950 0.700 CB 1.443 B: 24 30.633 2.092 0.686 0.906 0.957 0.739 CA 1.347 21 residues pruned to eliminate duplicates C: 47 39.516 2.064 0.644 0.899 0.957 0.783 CA 1.283 24 residues pruned to eliminate duplicates D: 48 49.348 2.073 0.780 0.909 0.979 0.787 CA 1.414 47 residues pruned to eliminate duplicates E: 14 21.291 2.223 0.429 0.829 1.000 0.769 CB 1.399 F: 27 39.435 2.110 0.860 0.882 0.962 0.654 CA 1.483 27 residues pruned to eliminate duplicates G: 47 37.643 2.046 0.528 0.892 0.978 0.870 CA 1.304 47 residues pruned to eliminate duplicates H: 36 26.350 1.998 0.494 0.891 0.886 0.686 CB 1.210 36 residues pruned to eliminate duplicates I: 12 22.094 1.966 0.732 0.860 0.909 0.636 N 1.582 J: 15 22.230 2.186 0.404 0.900 1.000 0.857 CB 1.383 14 residues pruned to eliminate duplicates K: 8 16.630 2.038 0.516 0.799 1.000 0.714 CA 1.567 L: 13 16.842 1.863 0.865 0.917 0.917 0.833 CA 1.078 13 residues pruned to eliminate duplicates M: 13 19.291 1.942 0.662 0.810 0.917 0.833 CA 1.437 13 residues pruned to eliminate duplicates N: 10 10.025 1.952 0.278 0.543 0.889 0.667 CA 1.444 O: 8 12.782 1.989 0.808 0.804 0.857 0.714 CB 1.201 8 residues pruned to eliminate duplicates P: 13 11.378 1.780 0.519 0.428 0.917 0.500 CB 1.430 13 residues pruned to eliminate duplicates Q: 10 8.428 1.723 0.464 0.542 0.778 0.556 N 1.374 R: 29 29.660 2.033 0.383 0.866 1.000 0.893 CB 1.459 29 residues pruned to eliminate duplicates S: 20 22.810 2.072 0.500 0.802 0.947 0.684 CB 1.365 15 residues pruned to eliminate duplicates T: 10 10.045 1.959 0.069 0.856 1.000 0.667 CA 1.179 U: 11 16.903 1.961 0.572 0.900 0.900 0.800 CB 1.376 V: 11 17.560 1.882 0.846 0.816 1.000 0.600 CA 1.215 W: 31 29.318 1.997 0.631 0.902 0.967 0.667 CB 1.213 31 residues pruned to eliminate duplicates X: 13 11.365 1.880 0.448 0.765 0.917 0.583 CA 1.039 13 residues pruned to eliminate duplicates Y: 29 22.325 1.932 0.353 0.678 0.964 0.750 CA 1.421 Z: 10 10.088 1.862 0.265 0.866 0.889 0.667 CA 1.175 10 residues pruned to eliminate duplicates Z: 20 25.426 2.112 0.543 0.770 1.000 0.737 CB 1.410 20 residues pruned to eliminate duplicates Z: 11 13.228 1.900 0.530 0.841 1.000 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 18 22.766 1.957 0.621 0.815 1.000 0.882 CB 1.324 18 residues pruned to eliminate duplicates Z: 9 26.311 2.139 0.932 0.919 1.000 0.625 CA 1.587 9 residues pruned to eliminate duplicates Z: 15 16.889 1.661 0.816 0.929 1.000 0.857 CA 1.047 Z: 11 15.473 1.984 0.577 0.903 0.900 0.800 CA 1.238 11 residues pruned to eliminate duplicates Z: 27 30.027 2.023 0.590 0.906 0.962 0.769 CA 1.354 27 residues pruned to eliminate duplicates Z: 10 20.336 2.089 0.806 0.921 0.889 0.778 CA 1.422 12 residues pruned to eliminate duplicates Z: 12 16.829 1.990 0.418 0.814 1.000 0.455 CA 1.368 12 residues pruned to eliminate duplicates Z: 15 24.897 2.108 0.855 0.858 0.929 0.714 CB 1.350 15 residues pruned to eliminate duplicates Z: 16 25.954 1.997 0.820 0.930 1.000 0.667 CA 1.289 14 residues pruned to eliminate duplicates Z: 8 6.490 1.647 0.083 0.814 0.857 0.714 CB 1.221 Z: 9 9.987 1.771 0.332 0.675 0.875 0.750 CA 1.456 9 residues pruned to eliminate duplicates Z: 10 10.911 1.936 -0.016 0.885 1.000 0.667 CA 1.378 10 residues pruned to eliminate duplicates Z: 8 9.082 2.026 0.139 0.718 1.000 0.857 CA 1.221 8 residues pruned to eliminate duplicates Z: 14 17.421 1.883 0.562 0.893 1.000 1.000 CA 1.179 Z: 7 5.404 1.777 0.268 0.529 1.000 0.833 CB 0.951 Z: 20 23.745 2.136 0.508 0.756 0.895 0.684 CB 1.504 20 residues pruned to eliminate duplicates Z: 14 22.332 2.203 0.418 0.855 1.000 0.769 CB 1.464 14 residues pruned to eliminate duplicates Z: 9 9.307 1.771 0.455 0.582 0.875 0.750 N 1.349 9 residues pruned to eliminate duplicates Z: 11 12.170 2.032 0.074 0.804 1.000 0.800 CA 1.352 11 residues pruned to eliminate duplicates Z: 19 10.194 1.894 0.454 0.325 0.889 0.556 CA 1.191 10 residues pruned to eliminate duplicates Z: 10 8.088 1.955 0.202 0.744 0.778 0.556 CA 1.186 10 residues pruned to eliminate duplicates Z: 34 27.304 1.981 0.554 0.643 0.970 0.697 CA 1.393 34 residues pruned to eliminate duplicates Z: 18 16.549 2.147 0.057 0.779 0.941 0.706 CB 1.469 18 residues pruned to eliminate duplicates Z: 12 17.009 1.989 0.410 0.793 1.000 0.818 CA 1.415 12 residues pruned to eliminate duplicates Z: 11 17.681 2.102 0.541 0.831 0.900 0.400 CA 1.442 11 residues pruned to eliminate duplicates Z: 16 13.339 1.747 0.572 0.888 0.933 0.867 CA 0.968 16 residues pruned to eliminate duplicates Z: 13 15.360 1.885 0.571 0.893 0.833 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 8 3.233 1.571 0.055 0.524 0.857 0.714 N 0.840 Z: 24 24.480 2.141 0.572 0.614 0.870 0.609 CB 1.566 19 residues pruned to eliminate duplicates Z: 14 15.612 1.834 0.491 0.921 1.000 0.769 CA 1.115 14 residues pruned to eliminate duplicates Z: 15 13.642 1.754 0.514 0.829 1.000 0.714 CA 1.033 15 residues pruned to eliminate duplicates Z: 8 12.400 1.637 0.894 0.756 1.000 0.429 CA 1.203 Z: 11 23.072 1.980 0.944 0.885 1.000 0.500 CA 1.369 11 residues pruned to eliminate duplicates Z: 14 20.365 1.857 0.691 0.895 1.000 0.846 CA 1.290 15 residues pruned to eliminate duplicates Z: 6 2.956 1.697 -0.099 0.300 0.800 0.600 CB 1.352 Z: 47 39.370 2.038 0.576 0.895 0.957 0.696 CA 1.354 47 residues pruned to eliminate duplicates Z: 12 11.699 1.873 0.297 0.717 0.909 0.818 CB 1.312 Z: 11 13.686 1.834 0.319 0.817 1.000 0.800 CA 1.358 11 residues pruned to eliminate duplicates Z: 13 11.630 1.909 0.512 0.753 0.833 0.583 CB 1.114 Z: 15 19.291 1.737 0.722 0.911 1.000 0.857 CB 1.222 14 residues pruned to eliminate duplicates Z: 10 10.721 1.775 0.179 0.760 1.000 0.667 N 1.356 Z: 17 21.974 2.010 0.677 0.912 1.000 0.688 CA 1.154 17 residues pruned to eliminate duplicates Z: 12 9.843 1.878 0.343 0.592 1.000 0.727 CB 1.077 11 residues pruned to eliminate duplicates Z: 32 31.634 2.044 0.525 0.890 0.968 0.710 CA 1.355 32 residues pruned to eliminate duplicates Z: 15 21.586 2.258 0.206 0.843 1.000 0.857 CB 1.578 15 residues pruned to eliminate duplicates Z: 10 14.210 1.920 1.025 0.447 0.889 0.444 CB 1.448 Z: 11 6.347 1.907 0.189 0.425 0.900 0.600 CB 1.064 Z: 11 19.533 2.089 0.525 0.892 0.900 0.700 CA 1.548 11 residues pruned to eliminate duplicates Z: 14 8.980 1.748 0.292 0.473 0.769 0.385 CA 1.474 14 residues pruned to eliminate duplicates Z: 9 4.284 1.657 0.468 0.407 0.625 0.375 CB 1.098 Z: 14 7.359 1.718 0.380 0.382 0.769 0.385 CA 1.270 14 residues pruned to eliminate duplicates Z: 9 7.224 1.723 0.566 0.780 0.750 0.375 CA 0.986 9 residues pruned to eliminate duplicates Z: 38 18.378 1.809 0.433 0.579 0.865 0.649 CB 1.250 38 residues pruned to eliminate duplicates Z: 28 24.463 1.980 0.430 0.634 1.000 0.704 CB 1.467 29 residues pruned to eliminate duplicates Z: 27 22.102 2.107 0.484 0.581 0.923 0.577 CB 1.389 31 residues pruned to eliminate duplicates Z: 12 16.426 1.973 0.682 0.852 1.000 0.636 CA 1.104 12 residues pruned to eliminate duplicates Z: 11 10.914 1.853 0.248 0.853 0.900 0.500 CB 1.226 10 residues pruned to eliminate duplicates Z: 8 4.543 1.556 0.053 0.558 1.000 0.857 CA 0.991 5 residues pruned to eliminate duplicates Z: 11 6.944 1.628 0.489 0.518 0.700 0.700 CA 1.271 Z: 10 8.387 1.422 0.502 0.855 1.000 0.667 N 0.966 8 residues pruned to eliminate duplicates Z: 24 22.761 1.981 0.809 0.550 0.913 0.391 N 1.381 24 residues pruned to eliminate duplicates Z: 13 15.338 1.901 0.489 0.902 0.833 0.833 CB 1.339 13 residues pruned to eliminate duplicates Z: 9 10.419 1.893 0.133 0.904 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 26 29.532 2.168 0.450 0.678 1.000 0.600 CB 1.595 27 residues pruned to eliminate duplicates Z: 9 7.732 1.868 0.445 0.697 0.875 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 9 6.176 1.746 0.200 0.592 0.750 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 15 16.740 1.777 0.511 0.894 1.000 1.000 CA 1.195 15 residues pruned to eliminate duplicates Z: 14 10.310 1.780 0.302 0.550 0.846 0.615 CA 1.389 11 residues pruned to eliminate duplicates Z: 7 4.567 1.714 0.280 0.247 1.000 0.333 CB 1.138 Z: 13 7.309 1.696 0.525 0.513 0.833 0.250 CB 0.967 13 residues pruned to eliminate duplicates Z: 6 14.229 1.983 0.987 0.827 0.800 0.400 CB 1.521 6 residues pruned to eliminate duplicates Z: 6 3.662 1.699 0.074 0.437 0.800 0.400 CB 1.197 Z: 8 11.075 1.791 0.534 0.724 1.000 0.857 N 1.245 8 residues pruned to eliminate duplicates Z: 12 16.948 1.885 0.746 0.846 0.909 0.818 CB 1.269 11 residues pruned to eliminate duplicates Z: 11 7.257 1.512 0.159 0.556 1.000 0.800 C 1.241 Z: 9 7.443 1.672 0.638 0.541 0.875 0.625 CA 1.055 9 residues pruned to eliminate duplicates Z: 11 13.073 1.861 0.510 0.759 0.900 0.800 CA 1.298 13 residues pruned to eliminate duplicates Z: 11 10.809 1.678 0.345 0.702 1.000 0.800 N 1.259 11 residues pruned to eliminate duplicates Z: 14 15.528 1.743 0.591 0.851 0.923 0.538 CA 1.245 14 residues pruned to eliminate duplicates Z: 16 19.275 2.025 0.610 0.916 0.933 0.733 CA 1.155 16 residues pruned to eliminate duplicates Z: 10 10.989 2.061 0.004 0.792 0.889 0.889 CB 1.542 9 residues pruned to eliminate duplicates Z: 11 6.524 1.630 0.139 0.465 0.900 0.300 CB 1.279 Z: 10 3.618 1.652 0.238 0.408 0.778 0.444 N 0.836 4 residues pruned to eliminate duplicates Z: 11 16.352 1.920 0.404 0.866 1.000 0.900 CA 1.404 11 residues pruned to eliminate duplicates Z: 7 5.288 1.576 0.529 0.580 0.833 0.667 CA 0.995 7 residues pruned to eliminate duplicates Z: 8 5.840 1.719 0.108 0.451 0.857 0.571 CB 1.422 6 residues pruned to eliminate duplicates Z: 8 4.727 1.679 0.337 0.362 0.857 0.571 CA 1.077 8 residues pruned to eliminate duplicates Z: 14 19.017 1.962 0.457 0.835 0.923 0.923 CA 1.497 14 residues pruned to eliminate duplicates Z: 17 22.178 1.984 0.654 0.909 1.000 0.812 CA 1.199 17 residues pruned to eliminate duplicates Z: 6 5.252 1.727 0.548 0.300 0.800 0.600 N 1.373 4 residues pruned to eliminate duplicates Z: 12 10.239 1.600 0.453 0.611 0.909 0.818 CB 1.314 Z: 11 13.160 1.897 0.528 0.788 1.000 0.700 CA 1.114 11 residues pruned to eliminate duplicates Z: 15 15.813 1.749 0.754 0.857 1.000 0.857 CB 1.014 15 residues pruned to eliminate duplicates Z: 13 11.154 1.770 0.517 0.817 1.000 0.833 CA 0.910 8 residues pruned to eliminate duplicates Z: 13 17.066 1.850 0.732 0.886 0.833 0.583 CA 1.332 13 residues pruned to eliminate duplicates Z: 18 10.435 1.625 0.777 0.696 0.824 0.353 CB 0.890 18 residues pruned to eliminate duplicates Z: 16 25.396 1.993 0.728 0.894 1.000 0.733 CA 1.366 16 residues pruned to eliminate duplicates Z: 11 7.714 1.778 0.467 0.585 0.900 0.800 N 0.958 Z: 18 10.160 1.753 0.451 0.393 0.941 0.588 CA 1.153 14 residues pruned to eliminate duplicates Z: 14 9.607 1.796 0.310 0.717 0.923 0.462 CB 1.008 14 residues pruned to eliminate duplicates Z: 12 9.753 1.737 0.890 0.494 0.818 0.636 CB 1.101 11 residues pruned to eliminate duplicates Z: 15 17.177 1.694 0.722 0.817 1.000 0.643 N 1.195 14 residues pruned to eliminate duplicates Z: 16 9.106 1.939 0.400 0.427 0.867 0.600 CA 1.078 17 residues pruned to eliminate duplicates Z: 13 14.640 1.839 0.535 0.875 1.000 0.750 CA 1.089 13 residues pruned to eliminate duplicates Z: 8 11.059 1.886 0.824 0.820 0.714 0.714 CA 1.289 8 residues pruned to eliminate duplicates Z: 11 9.652 1.710 0.375 0.859 1.000 0.900 CA 0.956 Z: 7 11.810 1.595 1.560 0.823 1.000 0.500 CB 0.893 8 residues pruned to eliminate duplicates Z: 13 12.523 1.901 0.305 0.798 1.000 0.583 CB 1.122 13 residues pruned to eliminate duplicates Z: 6 2.877 1.447 0.041 0.599 1.000 0.400 CB 0.777 Z: 40 33.352 1.943 0.615 0.883 0.949 0.744 CA 1.297 40 residues pruned to eliminate duplicates Z: 10 6.812 1.731 0.043 0.714 0.889 0.667 CB 1.166 Z: 22 22.414 1.921 0.624 0.909 1.000 0.905 CA 1.113 22 residues pruned to eliminate duplicates Z: 11 9.540 1.690 0.615 0.876 0.900 0.600 CA 0.892 11 residues pruned to eliminate duplicates Z: 22 37.433 2.085 1.081 0.858 0.952 0.667 CB 1.455 22 residues pruned to eliminate duplicates Z: 13 17.547 1.919 0.659 0.895 0.833 0.750 CB 1.368 12 residues pruned to eliminate duplicates Z: 18 19.889 1.934 0.705 0.814 0.941 0.412 CB 1.182 18 residues pruned to eliminate duplicates Z: 7 3.102 1.448 0.905 0.500 0.833 0.500 CB 0.551 Z: 13 5.460 1.475 0.308 0.437 0.917 0.583 CB 0.951 Z: 11 8.667 1.433 0.323 0.779 1.000 0.500 O 1.130 11 residues pruned to eliminate duplicates Z: 16 29.176 2.009 0.989 0.933 1.000 0.733 CA 1.316 16 residues pruned to eliminate duplicates Z: 43 44.671 2.065 0.764 0.910 0.952 0.690 CA 1.409 43 residues pruned to eliminate duplicates Z: 9 15.334 1.997 0.309 0.893 1.000 0.875 CB 1.488 9 residues pruned to eliminate duplicates Z: 26 20.977 2.007 0.423 0.651 0.840 0.680 N 1.518 26 residues pruned to eliminate duplicates Z: 9 13.430 2.035 0.320 0.877 1.000 0.875 CA 1.284 9 residues pruned to eliminate duplicates Z: 8 13.504 2.102 0.346 0.716 1.000 1.000 CA 1.483 10 residues pruned to eliminate duplicates Z: 8 15.151 2.303 0.156 0.876 1.000 0.857 CB 1.563 8 residues pruned to eliminate duplicates Z: 9 7.146 1.694 0.226 0.741 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 36 28.997 2.002 0.553 0.875 0.971 0.686 CA 1.180 36 residues pruned to eliminate duplicates Z: 8 4.472 1.528 0.194 0.661 1.000 0.857 CB 0.799 8 residues pruned to eliminate duplicates 7 0.785 1.230 0.029 0.461 0.833 0.833 N 0.316 ? Z: 16 17.926 1.762 0.740 0.883 1.000 0.867 CB 1.092 16 residues pruned to eliminate duplicates Z: 6 4.392 1.602 0.506 0.495 0.800 0.800 CB 1.023 Z: 7 5.970 1.831 -0.120 0.691 1.000 0.833 N 1.270 Z: 24 23.153 2.002 0.555 0.795 0.870 0.783 CA 1.378 24 residues pruned to eliminate duplicates Z: 10 14.766 1.969 0.815 0.806 0.889 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 8 4.433 1.585 0.073 0.475 0.857 0.429 CB 1.180 Z: 29 21.954 1.926 0.350 0.613 0.964 0.714 CA 1.487 29 residues pruned to eliminate duplicates Z: 11 4.292 1.735 0.304 0.504 0.500 0.400 CB 1.196 11 residues pruned to eliminate duplicates Z: 12 10.388 1.914 0.225 0.833 1.000 0.909 CA 1.002 12 residues pruned to eliminate duplicates Z: 17 27.662 2.103 0.767 0.842 0.938 0.562 CB 1.480 17 residues pruned to eliminate duplicates Z: 11 13.554 1.800 0.623 0.838 0.900 0.500 N 1.218 11 residues pruned to eliminate duplicates Z: 7 2.867 1.079 1.098 0.659 1.000 0.667 CB 0.446 Z: 47 44.633 2.038 0.884 0.889 0.913 0.587 CB 1.351 47 residues pruned to eliminate duplicates Z: 7 6.375 1.867 -0.266 0.803 1.000 1.000 N 1.456 Z: 8 11.595 2.072 0.336 0.813 0.857 0.429 CB 1.407 10 residues pruned to eliminate duplicates Z: 14 17.896 1.847 0.668 0.855 0.923 0.538 CA 1.288 14 residues pruned to eliminate duplicates Z: 11 14.284 1.825 0.466 0.884 1.000 0.900 CB 1.219 11 residues pruned to eliminate duplicates Z: 9 15.917 1.993 0.606 0.919 1.000 0.625 CA 1.239 9 residues pruned to eliminate duplicates Z: 15 17.047 1.750 0.693 0.906 1.000 0.857 CB 1.093 15 residues pruned to eliminate duplicates Z: 13 7.845 1.718 0.531 0.572 0.750 0.583 CA 1.071 13 residues pruned to eliminate duplicates Z: 17 25.835 2.078 0.607 0.851 1.000 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 12 6.361 1.490 0.193 0.560 0.909 0.636 N 1.120 Z: 39 38.833 2.044 0.741 0.883 0.974 0.763 CA 1.314 39 residues pruned to eliminate duplicates Z: 9 7.454 1.567 0.037 0.847 1.000 0.750 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 7.224 2.153 0.723 0.446 0.833 0.667 CB 1.008 6 residues pruned to eliminate duplicates Z: 12 9.650 1.862 0.429 0.466 0.909 0.545 N 1.245 11 residues pruned to eliminate duplicates Z: 7 5.243 1.459 0.558 0.406 1.000 0.500 CA 1.039 Z: 14 15.518 1.899 0.585 0.712 1.000 0.692 CA 1.179 10 residues pruned to eliminate duplicates Z: 31 21.276 1.859 0.436 0.624 0.967 0.767 CA 1.339 31 residues pruned to eliminate duplicates Z: 15 16.196 2.002 0.425 0.885 1.000 0.929 CA 1.096 15 residues pruned to eliminate duplicates Z: 6 4.963 1.764 0.297 0.437 0.800 0.600 CB 1.294 Z: 9 7.307 1.627 0.801 0.386 0.750 0.500 CA 1.327 9 residues pruned to eliminate duplicates Z: 39 32.079 2.038 0.429 0.885 0.974 0.842 CA 1.325 39 residues pruned to eliminate duplicates Z: 8 8.076 1.735 0.115 0.815 1.000 0.857 CB 1.199 8 residues pruned to eliminate duplicates Z: 8 6.605 1.822 0.496 0.418 0.857 0.429 CA 1.164 6 residues pruned to eliminate duplicates Z: 20 23.751 2.067 0.628 0.590 1.000 0.526 CB 1.485 20 residues pruned to eliminate duplicates Z: 11 5.755 1.479 0.372 0.586 0.900 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 7 4.167 1.558 0.333 0.248 1.000 0.500 CA 1.095 Z: 9 4.905 1.686 0.408 0.330 0.750 0.375 CA 1.174 9 residues pruned to eliminate duplicates Z: 15 18.972 1.773 0.589 0.933 1.000 0.929 CB 1.255 14 residues pruned to eliminate duplicates Z: 11 15.654 1.899 0.587 0.836 1.000 0.800 CB 1.229 12 residues pruned to eliminate duplicates Z: 8 6.427 1.841 -0.085 0.727 0.857 0.857 C 1.371 9 residues pruned to eliminate duplicates Z: 9 6.016 1.579 0.374 0.783 0.750 0.375 N 1.019 9 residues pruned to eliminate duplicates Z: 9 17.229 2.073 0.424 0.903 1.000 1.000 CB 1.471 9 residues pruned to eliminate duplicates Z: 16 12.247 1.717 0.782 0.435 0.933 0.467 CB 1.184 16 residues pruned to eliminate duplicates Z: 10 12.163 1.901 0.120 0.862 1.000 0.889 CB 1.398 10 residues pruned to eliminate duplicates Z: 11 12.337 1.939 0.267 0.853 0.900 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 9 4.133 1.531 0.571 0.414 0.750 0.500 CB 0.886 Z: 9 9.420 1.870 0.559 0.495 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 18 9.727 1.797 0.400 0.520 0.824 0.471 N 1.116 14 residues pruned to eliminate duplicates Z: 6 4.462 1.471 0.417 0.532 0.800 0.600 O 1.160 5 residues pruned to eliminate duplicates Z: 11 8.249 1.699 0.299 0.560 0.900 0.300 CB 1.240 9 residues pruned to eliminate duplicates Z: 29 21.260 1.889 0.343 0.673 0.964 0.750 CB 1.399 29 residues pruned to eliminate duplicates Z: 6 3.877 1.450 0.480 0.435 1.000 0.600 N 0.865 Z: 7 3.632 1.659 0.240 0.334 0.833 0.333 N 1.037 7 residues pruned to eliminate duplicates Z: 14 4.436 1.588 0.635 0.269 0.615 0.308 CB 1.002 12 residues pruned to eliminate duplicates Z: 11 14.305 1.732 0.590 0.884 1.000 0.700 CA 1.187 11 residues pruned to eliminate duplicates Z: 23 32.274 2.128 0.569 0.905 1.000 0.864 CA 1.467 23 residues pruned to eliminate duplicates Z: 7 3.676 1.414 0.685 0.463 0.833 0.500 CB 0.785 Z: 10 12.396 1.934 0.230 0.866 1.000 0.778 CB 1.271 10 residues pruned to eliminate duplicates Z: 12 14.658 1.929 0.829 0.806 0.818 0.636 CA 1.173 13 residues pruned to eliminate duplicates Z: 41 36.590 2.044 0.715 0.885 0.925 0.625 CA 1.288 41 residues pruned to eliminate duplicates Z: 10 7.800 1.766 0.554 0.511 0.778 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 3.904 1.653 -0.044 0.663 0.800 0.800 CB 1.188 7 residues pruned to eliminate duplicates Z: 29 24.492 2.001 0.508 0.851 0.893 0.571 CA 1.271 29 residues pruned to eliminate duplicates Z: 9 9.380 1.735 0.561 0.554 0.875 0.625 CA 1.327 9 residues pruned to eliminate duplicates Z: 10 8.903 1.807 0.080 0.668 1.000 0.889 CB 1.303 11 residues pruned to eliminate duplicates Z: 8 8.952 1.597 0.264 0.855 1.000 0.714 CA 1.237 8 residues pruned to eliminate duplicates Z: 11 9.758 1.687 0.634 0.668 0.900 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 7 2.762 1.213 0.522 0.402 0.833 0.500 CB 0.812 Z: 10 10.549 1.746 0.630 0.881 0.778 0.778 CA 1.150 10 residues pruned to eliminate duplicates Z: 14 14.591 1.836 0.566 0.873 1.000 0.846 CA 1.025 14 residues pruned to eliminate duplicates Z: 9 5.045 1.414 0.515 0.451 0.875 0.375 CB 1.000 Z: 14 16.761 1.805 0.558 0.825 1.000 0.769 CB 1.248 14 residues pruned to eliminate duplicates Z: 6 2.239 1.320 0.446 0.304 0.600 0.400 CA 1.087 Z: 16 13.230 1.833 0.600 0.869 0.800 0.533 CA 1.064 16 residues pruned to eliminate duplicates Z: 10 5.305 1.561 0.411 0.382 0.778 0.444 CA 1.171 Z: 13 13.222 2.039 0.212 0.538 1.000 0.667 N 1.488 13 residues pruned to eliminate duplicates Z: 10 12.010 1.820 0.709 0.534 1.000 0.556 CA 1.244 11 residues pruned to eliminate duplicates Z: 9 13.555 1.989 0.366 0.789 0.875 0.875 CA 1.564 9 residues pruned to eliminate duplicates Z: 9 8.186 1.439 0.461 0.780 1.000 0.625 N 1.076 9 residues pruned to eliminate duplicates Z: 6 2.793 1.507 0.528 0.442 0.800 0.800 CA 0.720 5 residues pruned to eliminate duplicates Z: 7 4.011 1.614 0.350 0.241 0.833 0.333 CA 1.217 9 residues pruned to eliminate duplicates Z: 13 12.253 1.874 0.442 0.642 0.917 0.750 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 12.681 1.897 0.691 0.882 0.900 0.600 CB 1.005 11 residues pruned to eliminate duplicates Z: 13 8.157 1.875 0.459 0.413 0.833 0.583 CB 1.131 12 residues pruned to eliminate duplicates 6 1.033 1.162 0.651 0.667 0.800 0.400 CB 0.258 ? Z: 7 6.860 1.892 0.464 0.745 0.667 0.333 CA 1.218 7 residues pruned to eliminate duplicates Z: 6 6.521 1.864 0.018 0.783 1.000 0.800 CA 1.198 6 residues pruned to eliminate duplicates Z: 6 4.021 1.409 0.384 0.401 0.800 0.400 CB 1.279 Z: 6 2.070 1.352 0.432 0.291 0.600 0.400 N 1.008 Z: 6 2.858 1.304 0.585 0.575 0.800 0.600 CB 0.719 Z: 16 12.880 1.812 0.752 0.410 1.000 0.467 CB 1.151 16 residues pruned to eliminate duplicates Z: 10 9.507 1.832 0.167 0.673 1.000 0.889 N 1.263 11 residues pruned to eliminate duplicates Z: 15 4.007 1.520 0.210 0.241 0.714 0.357 CB 1.101 6 1.274 1.411 -0.101 0.161 0.600 0.200 CB 1.132 ? Z: 8 5.233 1.462 0.519 0.380 0.857 0.714 O 1.181 5 residues pruned to eliminate duplicates Z: 6 2.277 1.436 1.035 0.433 0.600 0.600 CB 0.623 6 residues pruned to eliminate duplicates Z: 10 3.299 1.182 0.680 0.311 0.667 0.333 CB 1.024 Z: 11 3.917 1.347 0.480 0.302 0.700 0.400 CA 1.107 Z: 6 3.464 1.241 0.443 0.616 0.800 0.600 CB 0.968 Z: 9 7.265 1.619 0.251 0.760 0.875 0.500 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 6.640 1.700 0.831 0.749 0.857 0.571 CA 0.753 8 residues pruned to eliminate duplicates Z: 12 13.382 1.629 0.545 0.865 0.909 0.818 CA 1.291 12 residues pruned to eliminate duplicates Z: 6 2.145 1.124 0.830 0.236 1.000 0.400 O 0.634 Z: 6 4.865 1.403 1.176 0.412 0.800 0.600 N 0.977 7 1.721 1.588 -0.257 0.409 0.667 0.333 CB 0.982 ? Z: 11 6.286 1.573 0.454 0.377 0.900 0.500 CB 1.101 11 residues pruned to eliminate duplicates Z: 7 10.393 1.832 0.648 0.786 0.833 0.833 CA 1.311 7 residues pruned to eliminate duplicates Z: 12 8.562 1.620 0.456 0.795 0.818 0.545 CB 1.033 10 residues pruned to eliminate duplicates Z: 7 2.671 1.093 0.757 0.389 0.833 0.500 CB 0.766 Z: 10 6.003 1.757 0.200 0.525 0.889 0.778 CB 1.042 Z: 13 6.763 1.915 0.048 0.432 0.833 0.750 CA 1.252 13 residues pruned to eliminate duplicates Z: 17 9.815 1.782 0.292 0.460 0.812 0.688 CA 1.367 17 residues pruned to eliminate duplicates Z: 14 9.603 1.731 0.811 0.438 0.923 0.615 CB 0.982 14 residues pruned to eliminate duplicates Z: 9 10.911 1.774 0.735 0.655 0.875 0.750 CA 1.241 9 residues pruned to eliminate duplicates Z: 7 9.432 1.806 0.457 0.822 0.833 0.833 N 1.328 7 residues pruned to eliminate duplicates 6 0.310 1.098 0.479 0.445 0.800 0.600 CB 0.113 ? Z: 7 6.619 1.671 0.626 0.565 0.833 0.667 CB 1.121 9 residues pruned to eliminate duplicates Z: 10 7.253 1.379 0.483 0.484 1.000 0.667 CA 1.201 6 1.821 1.380 0.516 0.297 0.600 0.400 CB 0.814 ? Z: 15 12.831 1.795 0.535 0.867 0.929 0.643 CA 0.981 15 residues pruned to eliminate duplicates Z: 23 16.828 2.000 0.391 0.570 0.955 0.591 CA 1.263 23 residues pruned to eliminate duplicates Z: 8 9.774 1.963 0.333 0.655 0.857 0.714 CA 1.426 8 residues pruned to eliminate duplicates Z: 15 13.399 1.762 0.408 0.880 1.000 0.857 CA 1.045 15 residues pruned to eliminate duplicates Z: 27 27.081 2.129 0.419 0.629 1.000 0.692 CB 1.557 27 residues pruned to eliminate duplicates Z: 7 4.511 1.475 0.407 0.708 1.000 0.833 CB 0.735 Z: 13 16.409 1.823 0.739 0.841 0.917 0.750 CA 1.216 13 residues pruned to eliminate duplicates Z: 7 10.712 1.808 0.882 0.703 1.000 0.500 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 3.539 1.608 0.471 0.367 1.000 0.600 CB 0.772 Z: 16 5.359 1.496 0.269 0.371 0.933 0.467 CB 0.897 17 residues pruned to eliminate duplicates 6 1.644 1.378 0.082 0.386 0.800 0.200 CB 0.695 ? Z: 9 12.951 1.827 1.037 0.675 0.750 0.625 N 1.397 9 residues pruned to eliminate duplicates Z: 7 2.310 1.315 0.309 0.494 0.833 0.500 CB 0.662 Z: 12 5.842 1.891 0.062 0.265 0.909 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 8 2.938 1.417 -0.074 0.413 1.000 0.429 CB 0.927 Z: 13 9.847 1.826 0.440 0.734 0.833 0.667 CB 1.052 13 residues pruned to eliminate duplicates Z: 7 4.412 1.474 0.663 0.780 1.000 0.333 CB 0.574 Z: 8 4.948 1.388 0.398 0.448 1.000 0.571 CB 1.016 Z: 9 3.310 1.395 0.456 0.302 0.625 0.375 N 1.150 9 1.671 1.204 0.384 0.301 0.750 0.500 CB 0.590 ? Z: 15 16.443 1.854 1.165 0.395 0.929 0.643 CB 1.316 15 residues pruned to eliminate duplicates Z: 14 13.513 2.002 0.289 0.560 1.000 0.692 CA 1.370 14 residues pruned to eliminate duplicates Z: 26 23.252 2.145 0.391 0.629 0.960 0.520 CB 1.437 26 residues pruned to eliminate duplicates Z: 22 13.626 1.879 0.455 0.372 0.857 0.476 CB 1.455 21 residues pruned to eliminate duplicates Z: 10 5.673 1.546 0.526 0.440 0.889 0.556 CB 0.959 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 12.163 1.907 0.473 0.654 0.909 0.727 CB 1.244 13 residues pruned to eliminate duplicates Z: 6 5.895 1.637 0.557 0.453 1.000 0.600 CA 1.085 6 residues pruned to eliminate duplicates Z: 11 14.924 1.935 0.635 0.678 0.900 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 13 13.212 1.833 0.709 0.604 0.917 0.667 CB 1.203 13 residues pruned to eliminate duplicates Z: 18 7.302 1.713 0.543 0.424 0.824 0.471 CB 0.880 18 residues pruned to eliminate duplicates Z: 12 12.173 1.804 0.646 0.614 0.909 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 14.855 1.818 0.588 0.750 1.000 0.909 CA 1.241 12 residues pruned to eliminate duplicates Z: 7 4.335 1.851 0.272 0.406 1.000 0.833 CB 0.830 7 residues pruned to eliminate duplicates Z: 7 6.720 1.731 0.605 0.325 0.833 0.500 CA 1.437 7 residues pruned to eliminate duplicates Z: 11 10.802 1.965 0.470 0.788 0.900 0.800 CA 1.020 11 residues pruned to eliminate duplicates Z: 13 16.207 1.940 0.892 0.669 0.917 0.667 CA 1.190 13 residues pruned to eliminate duplicates Z: 15 13.911 1.797 0.882 0.637 0.929 0.571 CA 1.041 15 residues pruned to eliminate duplicates Z: 11 16.628 1.883 0.845 0.719 0.900 0.600 CA 1.379 11 residues pruned to eliminate duplicates Z: 11 9.923 1.771 0.680 0.657 0.800 0.500 N 1.139 11 residues pruned to eliminate duplicates Z: 15 10.370 1.841 0.481 0.536 0.786 0.429 CA 1.249 15 residues pruned to eliminate duplicates Z: 9 2.481 1.493 0.973 0.307 0.500 0.250 CA 0.738 9 residues pruned to eliminate duplicates Z: 13 8.209 1.728 1.036 0.568 0.750 0.417 CA 0.841 13 residues pruned to eliminate duplicates Z: 13 11.461 1.768 0.741 0.760 0.833 0.667 CA 1.024 13 residues pruned to eliminate duplicates Z: 9 9.160 1.884 0.457 0.596 0.750 0.750 N 1.435 9 residues pruned to eliminate duplicates Z: 9 11.102 1.878 0.418 0.600 0.875 0.750 CA 1.531 9 residues pruned to eliminate duplicates Z: 6 5.485 1.558 1.090 0.294 0.800 0.400 O 1.185 6 residues pruned to eliminate duplicates Z: 10 8.107 1.719 0.595 0.545 0.778 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 9 9.433 1.799 0.431 0.623 0.875 0.875 N 1.319 9 residues pruned to eliminate duplicates Z: 17 16.859 1.915 0.737 0.554 0.938 0.438 CA 1.283 17 residues pruned to eliminate duplicates Z: 13 19.256 1.907 0.519 0.854 1.000 0.583 CA 1.418 13 residues pruned to eliminate duplicates Z: 12 20.443 2.033 0.470 0.875 1.000 0.818 CA 1.499 12 residues pruned to eliminate duplicates Z: 13 15.483 1.998 0.660 0.691 0.917 0.417 CB 1.235 13 residues pruned to eliminate duplicates Z: 14 13.711 1.928 0.493 0.614 1.000 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 12 14.809 1.966 0.395 0.726 0.909 0.727 CA 1.460 12 residues pruned to eliminate duplicates Z: 12 16.793 2.003 0.546 0.753 1.000 0.545 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 17.465 2.004 0.588 0.754 1.000 0.455 CB 1.319 12 residues pruned to eliminate duplicates Z: 18 10.842 1.872 0.529 0.576 0.882 0.412 CB 0.968 18 residues pruned to eliminate duplicates Z: 8 4.104 1.647 0.476 0.211 1.000 0.286 CB 0.898 6 residues pruned to eliminate duplicates Z: 8 5.053 1.482 0.260 0.705 1.000 0.857 CB 0.849 7 residues pruned to eliminate duplicates Z: 7 4.007 1.575 0.085 0.729 1.000 0.833 CB 0.779 7 residues pruned to eliminate duplicates Z: 6 6.228 1.723 0.416 0.670 1.000 0.400 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 5.575 1.640 0.482 0.566 1.000 0.333 CB 0.878 5 residues pruned to eliminate duplicates Z: 6 3.204 1.806 0.259 0.287 0.800 0.600 CB 1.001 Z: 6 4.971 1.747 0.913 0.294 0.800 0.600 CA 1.048 5 residues pruned to eliminate duplicates Z: 9 6.690 1.513 0.486 0.557 0.875 0.625 CA 1.137 Z: 7 7.601 1.564 0.600 0.503 1.000 0.667 CA 1.236 3 residues pruned to eliminate duplicates Z: 8 4.714 1.380 0.533 0.584 0.714 0.286 CA 1.088 7 residues pruned to eliminate duplicates Z: 6 3.560 1.835 -0.124 0.352 0.800 0.800 CA 1.453 6 residues pruned to eliminate duplicates Z: 9 4.276 1.917 0.107 0.207 0.875 0.750 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 3.093 1.471 0.932 0.292 0.600 0.400 N 1.024 6 residues pruned to eliminate duplicates Z: 24 23.114 1.990 0.348 0.750 0.957 0.783 CB 1.502 24 residues pruned to eliminate duplicates Z: 24 20.988 1.970 0.367 0.713 0.913 0.783 N 1.467 24 residues pruned to eliminate duplicates Z: 28 21.221 1.942 0.280 0.632 1.000 0.815 CB 1.451 28 residues pruned to eliminate duplicates Z: 28 18.924 1.944 0.274 0.608 0.926 0.778 CB 1.433 27 residues pruned to eliminate duplicates Z: 6 8.591 1.692 0.743 0.467 1.000 0.800 N 1.347 6 residues pruned to eliminate duplicates Z: 28 21.616 1.978 0.271 0.652 0.963 0.704 CB 1.491 28 residues pruned to eliminate duplicates Z: 24 26.763 2.023 0.444 0.746 1.000 0.739 CB 1.533 24 residues pruned to eliminate duplicates Z: 23 26.730 2.029 0.509 0.737 1.000 0.818 CB 1.505 23 residues pruned to eliminate duplicates Z: 30 20.815 1.906 0.252 0.658 1.000 0.759 CB 1.399 30 residues pruned to eliminate duplicates Z: 27 25.528 2.023 0.419 0.670 0.962 0.808 CB 1.550 27 residues pruned to eliminate duplicates Z: 28 23.688 1.982 0.332 0.672 1.000 0.852 CA 1.474 28 residues pruned to eliminate duplicates Z: 29 25.323 1.926 0.481 0.658 1.000 0.714 CA 1.449 31 residues pruned to eliminate duplicates Z: 11 18.513 1.957 0.709 0.851 0.900 0.500 CB 1.440 11 residues pruned to eliminate duplicates Z: 29 23.015 1.955 0.389 0.617 0.964 0.714 CA 1.487 29 residues pruned to eliminate duplicates Z: 32 20.999 1.858 0.375 0.655 0.935 0.613 CA 1.366 32 residues pruned to eliminate duplicates Z: 47 18.248 1.807 0.430 0.474 0.870 0.587 CB 1.229 28 residues pruned to eliminate duplicates Z: 15 20.404 1.802 0.708 0.901 0.929 0.571 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 17.966 1.936 0.519 0.909 1.000 0.727 CB 1.307 12 residues pruned to eliminate duplicates Z: 25 23.607 1.936 0.547 0.740 0.958 0.625 CB 1.354 25 residues pruned to eliminate duplicates Z: 18 10.830 1.833 0.401 0.490 0.824 0.471 N 1.255 18 residues pruned to eliminate duplicates Z: 10 9.998 1.893 0.254 0.695 0.889 0.667 N 1.322 10 residues pruned to eliminate duplicates Z: 12 5.644 1.729 0.547 0.321 0.636 0.182 CB 1.217 12 residues pruned to eliminate duplicates Z: 10 6.149 1.929 0.284 0.469 0.667 0.111 N 1.281 10 residues pruned to eliminate duplicates Z: 19 12.901 1.810 0.459 0.456 1.000 0.500 CA 1.204 19 residues pruned to eliminate duplicates Z: 21 10.786 1.724 0.389 0.447 0.900 0.500 N 1.182 21 residues pruned to eliminate duplicates Z: 11 9.207 1.729 0.401 0.600 0.900 0.600 N 1.215 11 residues pruned to eliminate duplicates Z: 15 11.120 1.771 0.441 0.448 0.929 0.429 N 1.323 15 residues pruned to eliminate duplicates Z: 12 6.214 1.745 0.596 0.526 0.727 0.636 N 0.901 12 residues pruned to eliminate duplicates Z: 18 12.896 1.840 0.432 0.520 0.882 0.588 N 1.319 18 residues pruned to eliminate duplicates Z: 6 4.223 1.558 0.166 0.374 1.000 0.600 CA 1.189 6 residues pruned to eliminate duplicates Z: 18 14.274 1.835 0.490 0.511 0.941 0.588 CA 1.331 20 residues pruned to eliminate duplicates Z: 6 7.370 1.730 0.845 0.425 1.000 0.600 CA 1.116 6 residues pruned to eliminate duplicates Z: 14 9.273 1.991 0.366 0.419 0.846 0.385 CA 1.217 14 residues pruned to eliminate duplicates Z: 19 14.634 1.915 0.520 0.428 1.000 0.500 CA 1.277 20 residues pruned to eliminate duplicates Z: 17 15.679 1.724 0.475 0.732 1.000 0.375 CA 1.251 17 residues pruned to eliminate duplicates Z: 19 14.693 1.978 0.424 0.367 0.944 0.611 CB 1.502 19 residues pruned to eliminate duplicates Z: 16 15.896 1.801 0.726 0.770 1.000 0.400 CA 1.040 14 residues pruned to eliminate duplicates Z: 15 19.120 1.828 0.797 0.864 1.000 0.429 CA 1.141 17 residues pruned to eliminate duplicates Z: 15 15.338 1.833 0.589 0.860 0.929 0.714 CA 1.115 15 residues pruned to eliminate duplicates Z: 29 21.767 2.005 0.500 0.682 0.929 0.607 CA 1.246 29 residues pruned to eliminate duplicates Z: 15 15.623 1.809 0.671 0.843 0.929 0.643 CA 1.108 15 residues pruned to eliminate duplicates Z: 26 16.082 1.897 0.565 0.537 0.840 0.560 CB 1.244 26 residues pruned to eliminate duplicates Z: 25 15.448 1.845 0.635 0.488 0.917 0.458 CA 1.154 25 residues pruned to eliminate duplicates Z: 36 19.520 1.959 0.435 0.561 0.886 0.514 CB 1.249 36 residues pruned to eliminate duplicates Z: 35 17.293 1.901 0.434 0.595 0.765 0.500 CA 1.299 35 residues pruned to eliminate duplicates Z: 35 20.951 1.992 0.365 0.572 0.941 0.500 CB 1.310 35 residues pruned to eliminate duplicates Z: 24 17.363 1.977 0.425 0.717 0.870 0.435 CA 1.215 24 residues pruned to eliminate duplicates Z: 34 22.538 1.962 0.374 0.602 0.970 0.424 CA 1.362 34 residues pruned to eliminate duplicates Z: 41 16.410 1.838 0.432 0.445 0.875 0.500 CB 1.193 41 residues pruned to eliminate duplicates Z: 35 16.453 1.855 0.375 0.571 0.882 0.618 CA 1.171 35 residues pruned to eliminate duplicates Z: 35 18.786 1.954 0.314 0.585 0.882 0.529 CA 1.311 35 residues pruned to eliminate duplicates Z: 30 18.633 1.969 0.404 0.636 0.931 0.552 CA 1.183 30 residues pruned to eliminate duplicates Z: 37 20.856 1.906 0.426 0.571 0.917 0.528 CB 1.303 37 residues pruned to eliminate duplicates Z: 21 16.138 1.930 0.453 0.629 0.950 0.600 CA 1.199 21 residues pruned to eliminate duplicates Z: 14 8.675 1.798 0.320 0.483 0.846 0.462 CA 1.219 14 residues pruned to eliminate duplicates Z: 19 12.280 1.784 0.469 0.461 0.944 0.500 CB 1.217 14 residues pruned to eliminate duplicates Z: 9 11.952 1.970 0.233 0.803 1.000 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 37 19.229 1.936 0.356 0.537 0.917 0.500 CB 1.285 37 residues pruned to eliminate duplicates Z: 8 5.478 2.126 0.566 0.279 0.714 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 6.118 1.869 0.501 0.422 0.875 0.750 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 7.911 2.047 0.568 0.395 1.000 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 13 8.731 1.927 0.360 0.433 0.833 0.750 CB 1.237 13 residues pruned to eliminate duplicates Z: 10 5.312 1.393 0.405 0.396 0.889 0.222 CA 1.136 Z: 10 8.887 1.560 0.551 0.847 0.889 0.444 CA 1.023 10 residues pruned to eliminate duplicates Z: 9 5.860 1.561 0.337 0.752 0.750 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 11 9.275 1.549 0.500 0.669 1.000 0.200 CA 1.080 10 residues pruned to eliminate duplicates Z: 10 14.126 1.602 0.788 0.865 1.000 0.667 CB 1.205 11 residues pruned to eliminate duplicates Z: 10 9.104 1.538 0.541 0.791 0.889 0.556 CA 1.116 10 residues pruned to eliminate duplicates Z: 6 3.510 1.436 0.719 0.571 0.800 0.200 CB 0.742 6 residues pruned to eliminate duplicates Z: 11 6.467 1.466 0.385 0.743 0.800 0.500 CB 1.013 10 residues pruned to eliminate duplicates Z: 6 3.011 1.521 0.597 0.371 0.600 0.400 CA 1.061 6 residues pruned to eliminate duplicates Z: 18 12.707 1.848 0.409 0.466 0.882 0.588 CA 1.389 18 residues pruned to eliminate duplicates Z: 15 14.395 1.920 0.734 0.688 0.857 0.500 CA 1.135 15 residues pruned to eliminate duplicates Z: 20 8.842 1.953 0.278 0.332 0.789 0.526 CA 1.238 20 residues pruned to eliminate duplicates Z: 14 9.779 1.991 0.384 0.442 0.846 0.615 CA 1.234 14 residues pruned to eliminate duplicates Z: 23 19.875 2.018 0.631 0.548 0.909 0.500 CA 1.351 23 residues pruned to eliminate duplicates Z: 17 16.208 2.082 0.537 0.637 0.875 0.625 CA 1.273 17 residues pruned to eliminate duplicates Z: 24 19.301 1.995 0.508 0.581 0.913 0.565 CA 1.355 24 residues pruned to eliminate duplicates Z: 24 20.287 1.978 0.480 0.603 1.000 0.478 CA 1.310 24 residues pruned to eliminate duplicates Z: 21 17.272 1.998 0.694 0.585 0.950 0.650 CA 1.107 21 residues pruned to eliminate duplicates Z: 21 11.340 1.780 0.545 0.461 0.800 0.300 CA 1.200 21 residues pruned to eliminate duplicates Z: 26 18.825 1.968 0.537 0.535 0.920 0.560 CA 1.309 26 residues pruned to eliminate duplicates Z: 20 18.719 2.042 0.551 0.634 0.895 0.526 CA 1.336 20 residues pruned to eliminate duplicates Z: 37 25.566 2.014 0.501 0.618 0.917 0.694 CA 1.374 37 residues pruned to eliminate duplicates Z: 9 4.137 1.591 0.445 0.616 0.625 0.375 CB 0.912 9 residues pruned to eliminate duplicates Z: 15 17.192 1.980 0.377 0.707 1.000 0.786 CB 1.397 15 residues pruned to eliminate duplicates Z: 17 10.297 1.894 0.462 0.539 0.812 0.438 CB 1.102 17 residues pruned to eliminate duplicates Z: 18 11.677 1.906 0.258 0.599 0.824 0.588 CB 1.304 18 residues pruned to eliminate duplicates Z: 17 5.582 1.761 0.289 0.370 0.688 0.438 CB 1.027 17 residues pruned to eliminate duplicates Z: 15 12.184 1.852 0.456 0.605 0.857 0.571 CB 1.275 15 residues pruned to eliminate duplicates Z: 17 12.260 1.901 0.409 0.644 0.812 0.562 CB 1.231 17 residues pruned to eliminate duplicates Z: 34 27.843 2.013 0.502 0.667 0.939 0.727 CA 1.463 34 residues pruned to eliminate duplicates Z: 14 15.855 1.944 0.447 0.689 0.923 0.538 CA 1.425 14 residues pruned to eliminate duplicates Z: 17 12.909 1.909 0.294 0.640 0.938 0.562 CB 1.222 17 residues pruned to eliminate duplicates Z: 15 14.889 1.864 0.395 0.646 0.929 0.571 CA 1.437 15 residues pruned to eliminate duplicates Z: 11 14.150 1.907 0.537 0.892 0.900 0.900 CB 1.218 11 residues pruned to eliminate duplicates Z: 14 13.176 1.886 0.454 0.635 0.846 0.692 CA 1.387 14 residues pruned to eliminate duplicates Z: 12 8.702 1.601 0.533 0.683 0.909 0.727 CA 0.994 8 residues pruned to eliminate duplicates Z: 9 9.594 1.771 0.566 0.833 1.000 0.875 CA 0.918 9 residues pruned to eliminate duplicates Z: 10 7.947 1.698 0.422 0.589 0.778 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 10 13.099 1.765 0.850 0.749 0.889 0.444 CA 1.205 10 residues pruned to eliminate duplicates Z: 10 12.784 1.677 0.941 0.695 0.889 0.444 CA 1.232 10 residues pruned to eliminate duplicates Z: 8 5.716 1.574 0.657 0.589 0.857 0.429 CA 0.887 8 residues pruned to eliminate duplicates Z: 9 13.649 1.717 1.066 0.752 0.875 0.500 CB 1.242 13 residues pruned to eliminate duplicates Z: 10 15.441 1.758 1.005 0.898 1.000 0.667 CA 1.044 10 residues pruned to eliminate duplicates Z: 11 11.964 1.688 1.050 0.712 0.800 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 10.678 1.633 0.851 0.631 0.818 0.455 CA 1.152 12 residues pruned to eliminate duplicates Z: 15 13.551 1.776 0.787 0.692 0.786 0.643 CB 1.218 15 residues pruned to eliminate duplicates Z: 8 7.699 1.703 0.506 0.707 0.857 0.857 CA 1.098 8 residues pruned to eliminate duplicates Z: 12 5.574 1.833 0.688 0.306 0.636 0.182 CB 1.060 12 residues pruned to eliminate duplicates Z: 9 13.904 1.954 0.537 0.879 0.875 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 14 12.255 1.869 0.530 0.742 0.846 0.462 CB 1.130 14 residues pruned to eliminate duplicates Z: 12 12.965 1.818 0.756 0.766 1.000 0.545 CB 0.968 12 residues pruned to eliminate duplicates Z: 24 39.185 2.110 0.911 0.882 1.000 0.652 CA 1.466 24 residues pruned to eliminate duplicates Z: 25 28.573 2.043 0.734 0.712 0.875 0.583 CB 1.552 25 residues pruned to eliminate duplicates Z: 26 27.671 2.107 0.756 0.678 0.840 0.560 CB 1.512 26 residues pruned to eliminate duplicates Z: 23 21.376 2.134 0.553 0.661 0.864 0.727 CA 1.372 23 residues pruned to eliminate duplicates Z: 28 23.922 2.050 0.500 0.625 0.963 0.593 CB 1.382 28 residues pruned to eliminate duplicates Z: 19 30.138 2.223 0.784 0.851 0.944 0.611 CA 1.404 19 residues pruned to eliminate duplicates Z: 24 25.288 2.142 0.526 0.675 0.913 0.609 CB 1.504 24 residues pruned to eliminate duplicates Z: 22 22.899 2.085 0.797 0.620 0.857 0.667 CA 1.389 22 residues pruned to eliminate duplicates Z: 29 24.209 2.057 0.804 0.623 0.857 0.429 CB 1.281 29 residues pruned to eliminate duplicates Z: 22 34.687 2.161 0.926 0.715 1.000 0.619 CB 1.496 22 residues pruned to eliminate duplicates Z: 19 29.588 2.149 1.087 0.695 0.889 0.611 CB 1.465 19 residues pruned to eliminate duplicates Z: 20 27.470 2.123 0.991 0.652 0.842 0.632 CB 1.537 20 residues pruned to eliminate duplicates Z: 21 34.162 2.097 1.059 0.776 0.900 0.600 CB 1.541 21 residues pruned to eliminate duplicates Z: 30 31.494 2.097 0.772 0.718 0.931 0.552 CB 1.389 30 residues pruned to eliminate duplicates Z: 27 31.142 2.031 0.945 0.721 0.923 0.500 CB 1.372 27 residues pruned to eliminate duplicates Z: 26 27.628 2.076 0.897 0.687 0.800 0.440 CB 1.477 26 residues pruned to eliminate duplicates Z: 34 32.330 2.067 0.910 0.731 0.848 0.606 CB 1.364 34 residues pruned to eliminate duplicates Z: 26 34.602 2.110 0.958 0.778 0.920 0.600 CA 1.425 26 residues pruned to eliminate duplicates Z: 27 31.010 2.070 0.804 0.883 0.808 0.500 CA 1.458 27 residues pruned to eliminate duplicates Z: 26 44.015 2.169 1.144 0.840 0.920 0.600 CB 1.535 26 residues pruned to eliminate duplicates Z: 38 45.743 2.119 0.789 0.912 1.000 0.757 CA 1.404 44 residues pruned to eliminate duplicates Z: 40 32.887 2.027 0.817 0.748 0.872 0.513 CB 1.315 40 residues pruned to eliminate duplicates Z: 41 51.759 2.092 0.992 0.879 0.950 0.550 CA 1.499 41 residues pruned to eliminate duplicates Z: 36 32.353 2.026 0.820 0.717 0.857 0.657 CB 1.421 36 residues pruned to eliminate duplicates Z: 35 30.657 2.024 0.837 0.745 0.941 0.529 CB 1.207 35 residues pruned to eliminate duplicates Z: 26 21.215 1.859 0.656 0.748 0.880 0.800 CA 1.256 26 residues pruned to eliminate duplicates Z: 13 22.401 2.110 0.610 0.927 1.000 1.000 CA 1.334 13 residues pruned to eliminate duplicates Z: 26 30.167 1.890 0.879 0.802 1.000 0.680 CA 1.305 26 residues pruned to eliminate duplicates Z: 15 21.842 2.031 0.638 0.899 0.929 0.571 CA 1.351 15 residues pruned to eliminate duplicates Z: 38 44.632 2.096 0.838 0.883 0.973 0.676 CA 1.415 37 residues pruned to eliminate duplicates Z: 12 21.590 2.009 0.955 0.925 1.000 0.909 CA 1.163 12 residues pruned to eliminate duplicates Z: 25 30.333 1.874 0.960 0.775 1.000 0.583 CB 1.322 25 residues pruned to eliminate duplicates Z: 26 24.251 1.825 0.855 0.774 0.880 0.640 CA 1.278 26 residues pruned to eliminate duplicates Z: 11 24.333 2.065 1.135 0.883 1.000 0.500 CA 1.261 11 residues pruned to eliminate duplicates Z: 24 24.444 1.863 0.914 0.770 0.913 0.739 CA 1.233 24 residues pruned to eliminate duplicates Z: 25 30.063 1.886 0.870 0.769 0.958 0.667 CB 1.431 25 residues pruned to eliminate duplicates Z: 25 24.895 1.879 0.700 0.770 0.917 0.667 CB 1.366 25 residues pruned to eliminate duplicates Z: 14 17.182 2.016 0.789 0.875 0.769 0.615 CA 1.249 14 residues pruned to eliminate duplicates Z: 22 19.319 1.869 0.747 0.729 0.905 0.714 CA 1.161 22 residues pruned to eliminate duplicates Z: 26 26.877 1.848 0.799 0.739 1.000 0.760 CA 1.305 26 residues pruned to eliminate duplicates Z: 31 24.769 1.797 0.686 0.725 1.000 0.633 CB 1.219 31 residues pruned to eliminate duplicates Z: 22 23.712 1.868 0.597 0.728 1.000 0.571 CA 1.413 22 residues pruned to eliminate duplicates Z: 12 8.328 1.569 0.486 0.550 0.909 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 13 8.453 1.604 0.459 0.474 1.000 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 13 11.647 1.703 0.455 0.582 1.000 0.500 CB 1.254 12 residues pruned to eliminate duplicates Z: 8 6.064 1.579 0.259 0.604 1.000 0.571 CB 1.045 7 residues pruned to eliminate duplicates Z: 9 5.370 1.466 0.294 0.588 0.875 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 10 9.727 1.711 0.474 0.465 1.000 0.667 CA 1.333 10 residues pruned to eliminate duplicates Z: 10 8.804 1.698 0.428 0.491 1.000 0.778 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 8.635 1.648 0.582 0.478 1.000 0.667 CB 1.129 10 residues pruned to eliminate duplicates Z: 8 7.145 1.694 0.552 0.519 0.857 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 7 11.055 1.772 0.619 0.655 1.000 0.667 CA 1.361 7 residues pruned to eliminate duplicates Z: 7 4.011 1.629 0.571 0.151 0.833 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 7 3.851 1.864 0.344 0.375 1.000 0.500 CB 0.717 7 residues pruned to eliminate duplicates Z: 6 3.531 1.394 0.535 0.377 1.000 0.400 O 0.841 6 residues pruned to eliminate duplicates Z: 6 4.908 1.966 0.863 0.100 0.600 0.200 CA 1.665 6 residues pruned to eliminate duplicates Z: 7 5.798 1.896 0.767 0.312 0.833 0.667 CB 1.045 6 residues pruned to eliminate duplicates Z: 7 5.235 1.586 0.762 0.483 1.000 0.667 CA 0.778 Z: 6 3.159 1.297 0.573 0.486 1.000 0.400 C 0.703 6 residues pruned to eliminate duplicates Z: 27 29.398 2.081 0.611 0.610 1.000 0.538 CB 1.548 36 residues pruned to eliminate duplicates Z: 20 21.754 2.039 0.624 0.754 0.947 0.632 CB 1.268 20 residues pruned to eliminate duplicates Z: 30 27.072 2.053 0.501 0.580 0.966 0.517 CB 1.563 28 residues pruned to eliminate duplicates Z: 16 17.832 2.057 0.432 0.821 0.867 0.733 CB 1.365 16 residues pruned to eliminate duplicates Z: 33 26.721 2.012 0.530 0.564 0.969 0.594 CB 1.489 29 residues pruned to eliminate duplicates Z: 17 19.234 2.144 0.287 0.837 1.000 0.625 CB 1.303 17 residues pruned to eliminate duplicates Z: 28 23.605 2.135 0.572 0.556 0.926 0.556 CB 1.384 35 residues pruned to eliminate duplicates Z: 15 17.577 2.194 0.463 0.868 0.929 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 28 28.146 2.141 0.633 0.576 0.926 0.556 CB 1.555 28 residues pruned to eliminate duplicates Z: 33 26.646 2.031 0.650 0.585 0.906 0.594 CB 1.430 33 residues pruned to eliminate duplicates Z: 28 26.174 2.087 0.513 0.593 0.963 0.593 CB 1.516 28 residues pruned to eliminate duplicates Z: 30 26.798 2.092 0.470 0.583 1.000 0.655 CB 1.494 30 residues pruned to eliminate duplicates Z: 21 21.597 2.030 0.453 0.762 0.950 0.700 CB 1.366 21 residues pruned to eliminate duplicates Z: 30 19.456 2.077 0.419 0.484 0.897 0.517 CB 1.390 30 residues pruned to eliminate duplicates Z: 26 24.095 2.149 0.487 0.582 0.960 0.360 CB 1.452 26 residues pruned to eliminate duplicates Z: 25 29.805 2.207 0.510 0.679 1.000 0.583 CB 1.548 25 residues pruned to eliminate duplicates Z: 27 32.109 2.191 0.581 0.622 1.000 0.577 CB 1.620 27 residues pruned to eliminate duplicates Z: 30 26.713 2.093 0.506 0.586 0.966 0.586 CB 1.500 30 residues pruned to eliminate duplicates Z: 28 29.850 2.142 0.508 0.685 1.000 0.667 CB 1.501 28 residues pruned to eliminate duplicates Z: 16 7.970 1.625 0.388 0.469 0.800 0.467 CB 1.177 16 residues pruned to eliminate duplicates Z: 8 8.082 1.626 0.251 0.872 0.857 0.857 N 1.276 8 residues pruned to eliminate duplicates Z: 10 9.261 1.689 0.191 0.696 1.000 0.778 CA 1.284 12 residues pruned to eliminate duplicates Z: 7 9.050 1.793 0.036 0.834 1.000 1.000 CB 1.490 7 residues pruned to eliminate duplicates Z: 9 7.790 1.720 0.122 0.621 1.000 0.875 CB 1.273 9 residues pruned to eliminate duplicates Z: 13 9.235 1.786 0.210 0.550 0.917 0.417 CA 1.282 9 residues pruned to eliminate duplicates Z: 13 3.001 1.348 0.637 0.415 0.667 0.417 N 0.644 13 residues pruned to eliminate duplicates Z: 12 7.397 1.745 0.529 0.468 0.727 0.455 CB 1.188 11 residues pruned to eliminate duplicates Z: 14 17.051 1.815 0.582 0.862 0.923 0.769 CA 1.310 22 residues pruned to eliminate duplicates Z: 14 16.415 1.813 0.423 0.900 0.923 0.846 CA 1.366 14 residues pruned to eliminate duplicates Z: 11 8.206 1.866 0.123 0.477 0.800 0.300 N 1.584 11 residues pruned to eliminate duplicates Z: 18 14.870 1.868 0.634 0.614 0.765 0.353 CB 1.386 18 residues pruned to eliminate duplicates Z: 19 16.677 1.747 0.926 0.709 0.778 0.611 CB 1.242 19 residues pruned to eliminate duplicates Z: 14 17.847 1.837 0.632 0.899 1.000 0.615 CA 1.180 14 residues pruned to eliminate duplicates Z: 18 20.483 1.860 0.838 0.732 0.882 0.529 CB 1.337 19 residues pruned to eliminate duplicates Z: 13 18.421 1.872 0.761 0.884 0.917 0.667 CA 1.271 13 residues pruned to eliminate duplicates Z: 16 14.573 1.718 0.724 0.611 0.933 0.467 CB 1.226 16 residues pruned to eliminate duplicates Z: 10 7.669 1.647 0.696 0.532 0.889 0.333 CB 0.998 10 residues pruned to eliminate duplicates Z: 25 19.878 1.695 0.573 0.724 0.917 0.542 CB 1.357 25 residues pruned to eliminate duplicates Z: 18 21.954 1.777 0.684 0.780 0.941 0.471 CB 1.477 18 residues pruned to eliminate duplicates Z: 15 16.189 1.751 0.652 0.891 0.929 0.714 CA 1.157 15 residues pruned to eliminate duplicates Z: 8 5.181 1.862 0.297 0.350 0.714 0.429 N 1.335 8 residues pruned to eliminate duplicates Z: 15 8.191 1.765 0.292 0.547 0.857 0.429 CB 1.070 15 residues pruned to eliminate duplicates Z: 15 7.528 1.763 0.321 0.496 0.714 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 15 7.268 1.608 0.483 0.506 0.786 0.357 CB 1.031 15 residues pruned to eliminate duplicates Z: 15 9.633 1.863 0.560 0.500 0.786 0.429 CB 1.128 15 residues pruned to eliminate duplicates Z: 13 9.473 1.877 0.584 0.602 0.750 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 13 9.870 1.927 0.359 0.625 0.750 0.417 CB 1.290 13 residues pruned to eliminate duplicates Z: 13 15.330 1.936 0.592 0.686 1.000 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 13.784 1.925 0.566 0.760 0.917 0.417 CB 1.143 13 residues pruned to eliminate duplicates Z: 6 11.344 2.015 0.668 0.520 1.000 0.400 CB 1.480 6 residues pruned to eliminate duplicates Z: 7 8.615 1.894 0.640 0.575 0.833 0.500 CB 1.264 7 residues pruned to eliminate duplicates 378 residues left after pruning, divided into chains as follows: A: 10 B: 13 C: 6 D: 10 E: 10 F: 10 G: 12 H: 10 I: 9 J: 31 K: 18 L: 36 M: 11 N: 38 O: 10 P: 49 Q: 21 R: 21 S: 13 T: 6 U: 34 CC for partial structure against native data = 28.12 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.475, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2814 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 29.895 2.070 0.851 0.899 0.941 0.647 CA 1.437 B: 21 24.767 1.866 0.845 0.872 0.900 0.750 CB 1.303 19 residues pruned to eliminate duplicates C: 19 14.081 2.001 0.039 0.740 0.944 0.611 CB 1.363 D: 48 45.055 2.065 0.707 0.910 0.979 0.830 CA 1.351 20 residues pruned to eliminate duplicates E: 48 38.952 2.007 0.643 0.903 0.915 0.766 CA 1.343 48 residues pruned to eliminate duplicates F: 16 16.957 2.124 0.403 0.815 0.867 0.800 CB 1.289 18 residues pruned to eliminate duplicates G: 13 12.885 1.732 0.443 0.858 1.000 0.500 CB 1.096 12 residues pruned to eliminate duplicates H: 34 34.296 1.980 0.707 0.900 0.939 0.818 CA 1.343 34 residues pruned to eliminate duplicates I: 7 5.812 1.834 -0.092 0.703 0.833 0.667 CB 1.421 J: 12 19.905 2.000 0.715 0.887 0.818 0.364 CA 1.541 K: 10 20.890 2.241 0.436 0.908 1.000 0.778 CB 1.537 11 residues pruned to eliminate duplicates L: 12 15.443 2.039 0.409 0.778 0.909 0.636 CA 1.395 12 residues pruned to eliminate duplicates M: 30 29.971 2.079 0.456 0.849 0.931 0.690 CA 1.464 31 residues pruned to eliminate duplicates N: 18 18.587 2.104 0.535 0.776 0.941 0.647 CB 1.163 17 residues pruned to eliminate duplicates O: 27 30.732 2.122 0.562 0.915 0.962 0.923 CA 1.336 27 residues pruned to eliminate duplicates P: 25 40.527 2.146 1.060 0.874 0.958 0.708 CA 1.421 25 residues pruned to eliminate duplicates Q: 15 14.241 1.796 0.493 0.847 1.000 0.857 CA 1.054 R: 10 13.631 2.093 0.260 0.877 0.889 0.667 CB 1.408 10 residues pruned to eliminate duplicates S: 12 22.246 2.068 0.488 0.857 1.000 0.727 CB 1.606 11 residues pruned to eliminate duplicates T: 8 9.210 1.864 0.216 0.642 1.000 0.714 N 1.345 6 residues pruned to eliminate duplicates U: 10 9.391 2.025 -0.060 0.766 0.889 0.667 CA 1.461 V: 9 9.003 1.960 0.531 0.626 0.750 0.625 CB 1.255 W: 32 31.477 2.054 0.801 0.857 0.903 0.581 CB 1.247 32 residues pruned to eliminate duplicates X: 23 24.103 2.047 0.374 0.718 1.000 0.773 CB 1.500 Y: 19 20.484 2.051 0.403 0.724 1.000 0.500 CB 1.371 18 residues pruned to eliminate duplicates Z: 7 7.388 1.925 0.540 0.603 0.833 0.667 CB 1.108 Z: 12 17.079 2.011 0.288 0.885 1.000 0.909 CA 1.435 12 residues pruned to eliminate duplicates Z: 9 7.656 1.842 0.895 0.389 0.750 0.375 CB 1.163 Z: 14 17.461 1.869 0.688 0.811 0.923 0.692 CB 1.268 Z: 18 19.272 2.131 0.354 0.762 0.941 0.647 CB 1.363 18 residues pruned to eliminate duplicates Z: 11 13.339 1.888 0.456 0.897 0.900 0.900 CB 1.220 Z: 13 23.122 1.877 0.866 0.904 0.917 0.500 CA 1.480 12 residues pruned to eliminate duplicates Z: 23 24.648 2.128 0.508 0.635 1.000 0.364 CB 1.443 19 residues pruned to eliminate duplicates Z: 7 2.448 1.499 0.285 0.245 1.000 0.667 N 0.696 Z: 11 11.886 1.981 0.204 0.718 0.900 0.900 CA 1.438 Z: 12 11.373 1.786 0.627 0.478 1.000 0.545 CB 1.206 Z: 12 11.953 1.704 0.666 0.734 0.909 0.545 CB 1.131 12 residues pruned to eliminate duplicates Z: 20 21.698 1.951 0.424 0.762 0.947 0.684 CB 1.498 22 residues pruned to eliminate duplicates Z: 11 15.000 1.933 0.190 0.899 1.000 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 13 11.521 1.720 0.174 0.878 1.000 0.917 CA 1.195 Z: 13 11.147 1.783 0.310 0.741 0.917 0.750 CA 1.212 12 residues pruned to eliminate duplicates Z: 32 34.071 2.087 0.439 0.907 0.968 0.871 CB 1.497 32 residues pruned to eliminate duplicates Z: 8 9.423 1.890 0.309 0.732 0.857 0.857 N 1.363 9 residues pruned to eliminate duplicates Z: 8 8.673 1.937 0.347 0.582 0.857 0.714 CB 1.355 Z: 30 23.335 1.995 0.360 0.603 0.966 0.759 CB 1.499 23 residues pruned to eliminate duplicates Z: 11 12.036 1.877 0.251 0.817 0.900 0.600 CA 1.368 11 residues pruned to eliminate duplicates Z: 17 18.929 1.957 0.482 0.839 1.000 0.812 CB 1.219 17 residues pruned to eliminate duplicates Z: 11 14.047 2.106 0.047 0.822 1.000 0.800 CA 1.524 11 residues pruned to eliminate duplicates Z: 15 15.232 1.764 0.711 0.886 0.929 0.643 CA 1.049 15 residues pruned to eliminate duplicates Z: 10 11.571 1.966 0.353 0.841 0.889 0.667 CA 1.217 12 residues pruned to eliminate duplicates Z: 16 25.747 1.973 0.731 0.936 1.000 0.667 N 1.356 16 residues pruned to eliminate duplicates Z: 21 22.224 2.117 0.616 0.583 0.900 0.550 CB 1.491 21 residues pruned to eliminate duplicates Z: 13 22.327 2.004 0.492 0.906 1.000 0.917 CB 1.533 12 residues pruned to eliminate duplicates Z: 19 19.300 2.064 0.281 0.738 1.000 0.667 CB 1.389 18 residues pruned to eliminate duplicates Z: 29 25.253 2.017 0.397 0.645 1.000 0.714 CA 1.479 30 residues pruned to eliminate duplicates Z: 13 10.841 1.798 0.546 0.598 0.833 0.667 CA 1.230 13 residues pruned to eliminate duplicates Z: 8 4.397 1.755 -0.007 0.396 1.000 0.286 CB 1.065 Z: 20 14.444 1.970 0.444 0.589 0.842 0.474 CB 1.270 20 residues pruned to eliminate duplicates Z: 12 19.710 1.923 0.792 0.854 1.000 0.636 CA 1.274 12 residues pruned to eliminate duplicates Z: 10 12.187 1.832 0.868 0.804 1.000 0.556 CB 0.910 11 residues pruned to eliminate duplicates Z: 16 19.718 2.010 0.840 0.818 0.800 0.600 CB 1.305 16 residues pruned to eliminate duplicates Z: 32 32.616 2.033 0.562 0.869 0.935 0.742 CB 1.441 32 residues pruned to eliminate duplicates Z: 10 14.868 1.947 0.646 0.891 1.000 0.556 CA 1.112 10 residues pruned to eliminate duplicates Z: 11 12.236 1.888 0.372 0.786 0.900 0.700 CA 1.290 10 residues pruned to eliminate duplicates Z: 29 28.419 1.991 0.461 0.857 0.893 0.679 CA 1.524 29 residues pruned to eliminate duplicates Z: 32 23.332 1.974 0.457 0.647 0.935 0.710 CB 1.358 29 residues pruned to eliminate duplicates Z: 16 16.517 1.736 0.512 0.833 1.000 0.733 CA 1.219 16 residues pruned to eliminate duplicates Z: 11 25.105 2.219 0.734 0.894 1.000 0.600 CB 1.480 11 residues pruned to eliminate duplicates Z: 13 14.395 1.891 0.247 0.880 0.917 0.833 CA 1.393 13 residues pruned to eliminate duplicates Z: 9 11.204 2.019 0.239 0.883 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 16 27.591 1.982 0.898 0.896 1.000 0.533 N 1.357 16 residues pruned to eliminate duplicates Z: 15 16.367 1.831 0.457 0.905 1.000 1.000 CB 1.167 15 residues pruned to eliminate duplicates Z: 8 7.865 1.910 0.337 0.482 0.857 0.429 CA 1.382 Z: 6 6.538 1.816 0.472 0.615 0.800 0.200 N 1.227 Z: 6 3.970 1.024 1.218 0.617 1.000 0.400 C 0.700 Z: 12 13.813 1.755 0.475 0.827 1.000 0.818 CA 1.212 11 residues pruned to eliminate duplicates Z: 9 7.612 1.619 0.068 0.816 1.000 0.500 N 1.183 Z: 23 34.087 2.116 0.715 0.908 0.955 0.636 CB 1.490 23 residues pruned to eliminate duplicates Z: 6 4.601 1.498 0.345 0.297 1.000 0.600 O 1.281 Z: 18 12.241 1.832 0.461 0.423 0.941 0.588 CB 1.277 10 residues pruned to eliminate duplicates Z: 10 13.443 1.955 0.523 0.602 1.000 0.889 CA 1.366 12 residues pruned to eliminate duplicates Z: 13 17.282 1.751 0.836 0.868 0.917 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 8 6.015 1.502 0.144 0.776 1.000 0.857 CB 1.036 7 residues pruned to eliminate duplicates Z: 15 7.036 1.738 0.577 0.287 0.929 0.500 CB 0.939 Z: 25 15.535 1.861 0.382 0.523 0.917 0.542 CA 1.316 25 residues pruned to eliminate duplicates Z: 9 7.767 1.852 0.007 0.799 0.875 0.875 CA 1.296 9 residues pruned to eliminate duplicates Z: 13 21.198 2.008 0.458 0.887 1.000 0.750 CA 1.506 14 residues pruned to eliminate duplicates Z: 14 16.445 1.935 0.693 0.774 0.846 0.615 CA 1.292 14 residues pruned to eliminate duplicates Z: 12 13.797 1.954 0.529 0.719 0.818 0.818 CB 1.397 12 residues pruned to eliminate duplicates Z: 32 19.846 1.917 0.299 0.609 0.935 0.774 CB 1.380 32 residues pruned to eliminate duplicates Z: 9 16.976 1.982 0.589 0.766 1.000 0.875 CA 1.506 9 residues pruned to eliminate duplicates Z: 7 5.684 1.635 -0.114 0.742 1.000 0.833 N 1.289 8 residues pruned to eliminate duplicates Z: 17 21.252 2.093 0.191 0.861 1.000 0.812 CA 1.566 17 residues pruned to eliminate duplicates Z: 11 17.587 1.935 0.482 0.912 1.000 0.600 N 1.374 11 residues pruned to eliminate duplicates Z: 8 5.523 1.683 0.218 0.502 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 6 3.892 1.799 0.092 0.379 1.000 0.400 CB 1.009 Z: 11 12.680 1.940 0.376 0.645 0.900 0.900 CA 1.458 11 residues pruned to eliminate duplicates Z: 12 13.384 1.750 0.499 0.811 1.000 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 9 14.529 1.819 0.812 0.853 1.000 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 6 7.710 1.765 0.045 0.864 1.000 1.000 N 1.370 Z: 10 8.323 1.783 0.294 0.628 1.000 0.889 CA 1.065 8 residues pruned to eliminate duplicates Z: 17 30.178 1.983 1.137 0.944 1.000 0.938 CA 1.233 17 residues pruned to eliminate duplicates Z: 6 3.170 1.868 -0.090 0.656 1.000 0.800 CB 0.721 Z: 8 9.049 1.922 -0.089 0.853 1.000 1.000 CB 1.443 Z: 12 12.132 1.770 0.451 0.835 0.909 0.727 CA 1.173 12 residues pruned to eliminate duplicates Z: 11 6.015 1.896 -0.236 0.690 0.900 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 10 11.973 1.921 0.855 0.505 0.778 0.667 CB 1.433 9 residues pruned to eliminate duplicates Z: 7 3.278 1.465 0.198 0.382 0.833 0.500 CB 1.036 Z: 10 9.064 1.781 0.691 0.534 0.778 0.333 CB 1.248 9 residues pruned to eliminate duplicates Z: 22 11.033 1.698 0.639 0.384 0.857 0.429 CA 1.141 22 residues pruned to eliminate duplicates Z: 7 2.033 1.620 0.285 0.251 0.667 0.500 CB 0.796 Z: 13 14.337 1.777 0.432 0.813 0.917 0.750 CA 1.352 13 residues pruned to eliminate duplicates Z: 22 22.577 2.093 0.415 0.625 0.905 0.619 CA 1.634 20 residues pruned to eliminate duplicates Z: 17 11.279 1.811 0.507 0.617 0.688 0.562 CB 1.345 13 residues pruned to eliminate duplicates Z: 42 26.546 2.000 0.377 0.639 0.927 0.707 CB 1.426 42 residues pruned to eliminate duplicates Z: 12 7.069 1.756 0.078 0.709 0.818 0.545 CB 1.138 11 residues pruned to eliminate duplicates Z: 15 13.909 1.746 0.339 0.893 0.857 0.786 CB 1.332 15 residues pruned to eliminate duplicates Z: 12 6.151 1.484 0.867 0.405 0.909 0.545 CB 0.814 Z: 11 10.481 1.850 0.623 0.770 0.900 0.400 CB 0.966 11 residues pruned to eliminate duplicates Z: 10 17.887 2.020 0.594 0.843 1.000 0.778 N 1.379 Z: 12 17.266 1.895 0.941 0.797 0.909 0.364 CA 1.201 Z: 18 25.642 1.940 0.850 0.876 0.941 0.471 CB 1.338 28 residues pruned to eliminate duplicates Z: 12 19.791 1.918 0.820 0.895 0.909 0.818 CA 1.348 12 residues pruned to eliminate duplicates Z: 10 11.584 1.733 0.454 0.842 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 14 20.741 1.928 0.577 0.918 1.000 1.000 CB 1.335 14 residues pruned to eliminate duplicates Z: 11 17.714 1.895 0.756 0.889 0.900 0.800 CB 1.347 11 residues pruned to eliminate duplicates Z: 9 13.034 1.829 0.356 0.869 1.000 0.625 CB 1.357 9 residues pruned to eliminate duplicates Z: 7 8.762 2.088 0.551 0.353 1.000 0.500 CB 1.294 8 residues pruned to eliminate duplicates Z: 24 11.699 1.791 0.508 0.371 0.913 0.652 CB 1.135 19 residues pruned to eliminate duplicates Z: 20 20.220 1.860 0.514 0.893 1.000 0.737 CA 1.182 20 residues pruned to eliminate duplicates Z: 18 29.796 1.976 0.950 0.926 1.000 0.765 CA 1.315 56 residues pruned to eliminate duplicates Z: 15 10.675 1.866 0.400 0.749 0.857 0.571 CB 1.020 14 residues pruned to eliminate duplicates Z: 11 8.471 1.658 0.159 0.580 1.000 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 4.735 1.548 0.106 0.520 0.875 0.625 CB 1.096 7 residues pruned to eliminate duplicates Z: 16 16.565 1.751 0.553 0.915 1.000 0.667 CA 1.112 15 residues pruned to eliminate duplicates Z: 9 7.003 1.593 0.093 0.646 1.000 0.750 C 1.240 Z: 10 8.104 1.515 0.445 0.862 0.889 0.889 CB 1.019 Z: 10 17.247 1.987 0.435 0.871 1.000 0.778 CB 1.470 Z: 18 12.424 1.753 0.538 0.486 0.882 0.412 CB 1.285 18 residues pruned to eliminate duplicates Z: 10 14.853 1.747 0.444 0.818 1.000 0.778 CB 1.489 Z: 11 14.781 1.881 0.434 0.846 1.000 0.900 CA 1.287 12 residues pruned to eliminate duplicates Z: 13 23.722 1.966 0.653 0.938 1.000 0.917 CA 1.465 13 residues pruned to eliminate duplicates Z: 10 9.564 1.876 0.566 0.500 0.778 0.556 CA 1.396 10 residues pruned to eliminate duplicates Z: 15 20.354 1.727 0.717 0.886 1.000 0.786 CA 1.324 15 residues pruned to eliminate duplicates Z: 10 8.213 1.838 0.217 0.753 0.889 0.667 CA 1.099 10 residues pruned to eliminate duplicates Z: 26 31.285 2.104 0.410 0.919 1.000 0.920 CA 1.487 36 residues pruned to eliminate duplicates Z: 26 17.139 1.975 0.282 0.545 0.920 0.600 CB 1.408 Z: 10 8.493 1.750 0.431 0.699 0.889 0.667 CB 1.061 11 residues pruned to eliminate duplicates Z: 12 13.834 2.015 0.530 0.749 0.818 0.455 CA 1.325 Z: 9 8.025 1.755 0.050 0.665 1.000 0.875 CB 1.322 9 residues pruned to eliminate duplicates Z: 10 8.434 1.784 0.364 0.733 0.889 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 19 11.782 1.844 0.260 0.591 0.889 0.500 CB 1.232 19 residues pruned to eliminate duplicates Z: 9 5.219 1.791 0.182 0.357 0.875 0.375 CB 1.162 Z: 7 8.614 1.773 0.695 0.765 1.000 0.667 CA 0.925 8 residues pruned to eliminate duplicates Z: 38 41.310 2.055 0.713 0.894 0.946 0.757 CB 1.463 38 residues pruned to eliminate duplicates Z: 8 4.673 1.471 0.350 0.790 1.000 0.714 CB 0.690 8 residues pruned to eliminate duplicates Z: 6 3.559 1.702 0.405 0.512 0.800 0.400 CB 0.822 Z: 24 19.969 1.974 0.420 0.825 0.957 0.652 CB 1.172 24 residues pruned to eliminate duplicates Z: 12 11.629 1.806 0.289 0.777 0.909 0.727 CA 1.297 11 residues pruned to eliminate duplicates Z: 12 3.424 1.446 0.475 0.276 0.818 0.455 CA 0.762 Z: 9 9.000 1.867 0.189 0.542 1.000 0.625 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 3.306 1.520 0.111 0.292 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 16 16.134 1.755 0.656 0.907 0.933 0.600 CA 1.091 16 residues pruned to eliminate duplicates Z: 10 2.830 1.239 0.622 0.417 0.667 0.333 CB 0.767 Z: 9 5.725 1.784 0.118 0.286 1.000 0.750 CA 1.290 Z: 7 6.987 1.745 0.163 0.884 1.000 0.833 CA 1.015 Z: 14 14.753 1.873 0.284 0.925 0.923 0.846 CA 1.294 14 residues pruned to eliminate duplicates Z: 13 18.350 1.863 0.699 0.887 0.917 0.417 CB 1.317 13 residues pruned to eliminate duplicates Z: 11 12.412 1.872 0.336 0.898 0.900 0.700 CA 1.247 10 residues pruned to eliminate duplicates Z: 7 4.760 1.503 0.314 0.581 1.000 0.500 CA 0.910 Z: 10 10.254 1.856 0.318 0.767 0.889 0.778 CB 1.240 9 residues pruned to eliminate duplicates Z: 10 5.331 1.600 0.068 0.568 0.889 0.778 CB 1.095 8 residues pruned to eliminate duplicates Z: 9 10.117 1.873 0.329 0.647 0.875 0.750 CB 1.431 9 residues pruned to eliminate duplicates Z: 6 6.476 1.501 0.766 0.512 1.000 0.400 CB 1.079 Z: 7 10.187 1.747 0.599 0.716 1.000 0.833 CA 1.225 Z: 47 45.045 2.038 0.791 0.904 0.935 0.696 CB 1.387 47 residues pruned to eliminate duplicates Z: 28 36.764 2.081 0.838 0.875 0.926 0.815 CA 1.453 28 residues pruned to eliminate duplicates Z: 12 6.728 1.684 0.282 0.356 0.909 0.455 CA 1.207 12 residues pruned to eliminate duplicates Z: 9 13.370 1.869 0.769 0.442 1.000 0.250 CA 1.517 10 residues pruned to eliminate duplicates Z: 7 7.201 1.782 0.694 0.399 0.833 0.500 CA 1.299 7 residues pruned to eliminate duplicates Z: 22 7.818 1.690 0.194 0.285 0.857 0.476 CB 1.257 18 residues pruned to eliminate duplicates Z: 7 3.083 1.603 0.554 0.327 0.667 0.333 CB 0.916 Z: 33 39.493 2.091 0.806 0.926 1.000 0.781 CB 1.297 33 residues pruned to eliminate duplicates Z: 11 17.051 1.924 0.651 0.897 1.000 0.400 CB 1.215 9 residues pruned to eliminate duplicates Z: 17 25.986 1.949 0.940 0.906 1.000 0.812 N 1.222 17 residues pruned to eliminate duplicates Z: 12 19.541 1.936 0.563 0.908 1.000 0.818 CA 1.383 12 residues pruned to eliminate duplicates Z: 12 7.858 1.668 0.712 0.428 0.818 0.545 CB 1.093 10 residues pruned to eliminate duplicates Z: 9 11.136 1.674 0.439 0.855 1.000 1.000 CB 1.206 9 residues pruned to eliminate duplicates Z: 17 23.882 2.055 0.816 0.838 0.875 0.500 CB 1.367 17 residues pruned to eliminate duplicates Z: 10 7.770 1.669 0.375 0.556 0.889 0.889 CB 1.202 10 residues pruned to eliminate duplicates Z: 6 6.303 1.673 0.393 0.811 0.800 0.800 CB 1.153 6 residues pruned to eliminate duplicates Z: 9 9.253 1.731 0.340 0.567 1.000 0.625 N 1.322 9 residues pruned to eliminate duplicates Z: 16 14.524 1.703 0.593 0.765 0.933 0.667 CA 1.171 15 residues pruned to eliminate duplicates Z: 7 3.726 1.671 -0.121 0.542 0.833 0.667 CB 1.193 5 residues pruned to eliminate duplicates Z: 6 7.211 1.588 0.699 0.818 0.800 0.600 CB 1.133 3 residues pruned to eliminate duplicates Z: 8 8.418 1.570 0.649 0.720 0.857 0.857 CA 1.175 Z: 11 10.320 1.895 0.307 0.872 1.000 1.000 CA 0.960 11 residues pruned to eliminate duplicates Z: 14 9.879 1.814 0.157 0.750 0.923 0.538 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 3.227 1.602 0.446 0.641 0.600 0.600 CB 0.910 Z: 22 24.952 2.126 0.554 0.688 0.952 0.667 CA 1.457 21 residues pruned to eliminate duplicates Z: 10 10.031 1.857 0.822 0.386 0.889 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 13 5.933 1.833 0.208 0.265 0.833 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 26 19.692 1.932 0.653 0.528 0.920 0.520 CB 1.303 26 residues pruned to eliminate duplicates Z: 8 6.307 1.679 0.268 0.512 1.000 0.857 CA 1.106 8 residues pruned to eliminate duplicates Z: 19 16.415 2.004 0.483 0.565 0.889 0.444 CB 1.375 19 residues pruned to eliminate duplicates Z: 9 15.626 1.870 0.789 0.576 1.000 0.750 CB 1.535 9 residues pruned to eliminate duplicates Z: 7 3.589 1.512 0.302 0.744 0.833 0.667 CB 0.718 Z: 9 9.120 1.780 0.374 0.742 0.875 0.375 CB 1.213 9 residues pruned to eliminate duplicates Z: 17 23.334 1.919 0.789 0.912 1.000 0.812 CA 1.203 17 residues pruned to eliminate duplicates Z: 26 22.515 2.029 0.246 0.671 1.000 0.800 CB 1.521 34 residues pruned to eliminate duplicates Z: 8 4.538 1.455 0.543 0.345 0.857 0.571 CB 1.055 Z: 10 16.845 1.905 0.767 0.878 1.000 0.667 CB 1.211 10 residues pruned to eliminate duplicates Z: 6 3.412 1.506 0.378 0.500 0.800 0.400 CB 0.919 Z: 7 6.246 2.134 0.216 0.455 1.000 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 14 16.968 1.874 0.519 0.925 0.923 0.923 CA 1.257 14 residues pruned to eliminate duplicates Z: 7 7.351 1.765 0.478 0.898 1.000 0.833 CA 0.823 7 residues pruned to eliminate duplicates Z: 42 39.863 1.992 0.756 0.888 0.902 0.512 CB 1.421 42 residues pruned to eliminate duplicates Z: 9 10.877 1.931 0.543 0.414 0.875 0.500 O 1.613 9 residues pruned to eliminate duplicates Z: 10 8.092 1.642 0.365 0.718 0.889 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 16 18.495 1.797 0.765 0.881 0.933 0.667 CA 1.168 16 residues pruned to eliminate duplicates Z: 18 10.299 1.788 0.410 0.470 0.824 0.529 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 6.560 1.879 0.014 0.833 0.857 0.429 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 4.091 1.406 0.193 0.719 1.000 0.857 N 0.756 6 residues pruned to eliminate duplicates Z: 20 15.950 2.008 0.302 0.465 1.000 0.737 CB 1.451 16 residues pruned to eliminate duplicates Z: 9 6.613 1.625 0.105 0.803 1.000 0.750 CB 0.998 9 residues pruned to eliminate duplicates Z: 20 28.852 2.164 0.651 0.655 1.000 0.789 CB 1.604 21 residues pruned to eliminate duplicates Z: 6 3.282 1.102 0.141 0.787 1.000 0.600 C 0.907 Z: 10 8.228 1.564 0.524 0.843 1.000 0.889 CB 0.857 10 residues pruned to eliminate duplicates Z: 13 18.060 1.890 0.506 0.882 1.000 0.833 CA 1.325 13 residues pruned to eliminate duplicates Z: 18 20.391 2.017 0.592 0.637 0.882 0.471 N 1.535 26 residues pruned to eliminate duplicates Z: 8 3.613 1.888 0.386 0.362 0.857 0.714 CB 0.707 8 residues pruned to eliminate duplicates Z: 21 8.961 1.721 0.445 0.337 0.750 0.500 CA 1.283 21 residues pruned to eliminate duplicates Z: 13 21.447 1.945 0.844 0.888 1.000 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 11 13.901 1.774 0.477 0.770 0.900 0.800 CA 1.467 11 residues pruned to eliminate duplicates Z: 13 6.697 1.547 0.427 0.462 0.917 0.500 CB 0.993 14 residues pruned to eliminate duplicates Z: 16 16.874 1.776 0.485 0.892 1.000 0.933 CA 1.187 16 residues pruned to eliminate duplicates Z: 34 36.380 2.032 0.697 0.879 0.970 0.758 CA 1.373 34 residues pruned to eliminate duplicates Z: 8 7.927 1.907 -0.011 0.833 0.857 0.857 CB 1.390 8 residues pruned to eliminate duplicates Z: 6 11.236 1.819 0.870 0.883 1.000 1.000 CA 1.068 6 residues pruned to eliminate duplicates 7 0.581 1.191 0.096 0.378 0.833 0.667 N 0.248 ? Z: 7 6.936 1.644 -0.042 0.855 1.000 1.000 N 1.327 10 residues pruned to eliminate duplicates Z: 17 10.611 1.566 0.726 0.777 0.750 0.312 CA 1.025 11 residues pruned to eliminate duplicates Z: 38 43.592 2.032 0.832 0.916 0.973 0.703 CB 1.397 38 residues pruned to eliminate duplicates Z: 14 12.285 2.035 0.434 0.851 0.769 0.462 CB 1.124 14 residues pruned to eliminate duplicates Z: 13 14.835 1.772 0.694 0.874 0.917 0.500 CA 1.133 13 residues pruned to eliminate duplicates Z: 10 6.076 1.839 -0.018 0.318 1.000 0.778 CA 1.372 10 residues pruned to eliminate duplicates Z: 17 7.142 1.679 0.168 0.421 0.812 0.562 CB 1.218 7 residues pruned to eliminate duplicates Z: 13 11.916 1.897 0.139 0.875 0.917 0.917 CA 1.263 13 residues pruned to eliminate duplicates Z: 6 2.009 1.088 0.409 0.611 0.600 0.600 N 0.879 Z: 9 3.877 1.493 1.003 0.450 0.875 0.375 N 0.551 7 residues pruned to eliminate duplicates Z: 18 21.628 1.984 0.485 0.863 0.941 0.882 CB 1.388 18 residues pruned to eliminate duplicates Z: 11 11.416 1.974 0.270 0.706 1.000 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 11 6.453 1.751 0.442 0.363 0.800 0.300 CA 1.171 12 residues pruned to eliminate duplicates Z: 10 2.377 1.422 0.605 0.194 0.778 0.222 CB 0.643 10 residues pruned to eliminate duplicates Z: 33 13.049 1.790 0.475 0.437 0.844 0.562 CB 1.104 20 residues pruned to eliminate duplicates Z: 11 22.739 2.097 0.746 0.904 0.900 0.600 CB 1.554 12 residues pruned to eliminate duplicates Z: 35 37.185 2.056 0.750 0.905 0.971 0.706 CB 1.300 35 residues pruned to eliminate duplicates Z: 12 15.276 1.711 0.760 0.800 1.000 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 16 5.023 1.632 0.017 0.329 0.933 0.667 CA 1.010 16 residues pruned to eliminate duplicates Z: 9 9.958 1.634 0.705 0.447 1.000 0.500 O 1.335 7 residues pruned to eliminate duplicates Z: 9 2.264 1.209 0.247 0.449 0.875 0.750 CB 0.639 Z: 8 3.850 1.807 0.072 0.317 0.714 0.429 CB 1.288 9 residues pruned to eliminate duplicates Z: 16 6.059 1.522 0.220 0.448 1.000 0.333 CB 0.889 8 1.600 1.319 0.667 0.237 0.571 0.286 N 0.653 ? Z: 10 19.299 1.894 1.033 0.848 0.889 0.556 N 1.394 10 residues pruned to eliminate duplicates Z: 7 4.755 1.646 0.459 0.823 1.000 1.000 CB 0.611 Z: 6 3.468 1.598 0.006 0.645 1.000 0.800 N 0.843 6 residues pruned to eliminate duplicates Z: 9 2.653 1.460 0.584 0.186 0.750 0.500 CB 0.787 Z: 13 6.580 1.404 0.574 0.578 0.667 0.417 CA 1.196 13 residues pruned to eliminate duplicates Z: 7 2.728 1.600 0.065 0.255 0.667 0.333 N 1.299 7 residues pruned to eliminate duplicates Z: 11 18.307 1.953 0.442 0.911 1.000 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 19 14.812 1.887 0.368 0.544 0.944 0.556 CB 1.372 61 residues pruned to eliminate duplicates Z: 26 21.824 1.954 0.651 0.560 0.960 0.640 CB 1.330 26 residues pruned to eliminate duplicates Z: 9 6.986 1.743 0.320 0.695 0.875 0.375 CB 1.026 7 residues pruned to eliminate duplicates Z: 13 15.023 1.878 0.588 0.623 0.917 0.750 CB 1.413 11 residues pruned to eliminate duplicates Z: 6 3.876 1.443 0.264 0.452 1.000 0.400 CA 0.999 Z: 10 7.584 1.597 0.521 0.724 0.889 0.778 CA 0.957 Z: 10 5.153 1.527 0.492 0.454 1.000 0.333 CB 0.790 Z: 13 13.086 1.900 0.544 0.625 0.833 0.417 CB 1.373 13 residues pruned to eliminate duplicates Z: 7 3.957 1.661 0.366 0.398 0.667 0.667 CB 1.189 Z: 6 2.749 1.483 -0.045 0.291 1.000 0.400 CA 1.097 Z: 10 2.460 1.447 -0.060 0.220 0.778 0.333 O 1.077 Z: 8 7.922 1.642 0.369 0.713 0.857 0.714 CB 1.281 Z: 15 15.828 1.912 0.389 0.735 0.929 0.786 CA 1.389 17 residues pruned to eliminate duplicates Z: 19 20.286 1.725 0.809 0.771 0.944 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 8 7.175 1.766 0.246 0.740 1.000 1.000 CA 0.994 8 residues pruned to eliminate duplicates Z: 6 4.359 1.581 0.152 0.483 0.800 0.600 N 1.361 6 residues pruned to eliminate duplicates Z: 7 6.650 1.836 -0.115 0.708 1.000 1.000 CB 1.382 7 residues pruned to eliminate duplicates 6 1.719 1.309 0.583 0.455 0.800 0.000 CB 0.485 ? Z: 14 6.620 1.578 0.269 0.518 0.769 0.538 CB 1.171 14 residues pruned to eliminate duplicates Z: 8 6.496 1.449 0.463 0.710 1.000 0.571 CA 0.957 11 residues pruned to eliminate duplicates Z: 8 8.645 1.542 0.801 0.821 1.000 0.857 CB 0.890 Z: 14 6.092 1.591 0.512 0.502 0.769 0.385 CA 0.911 14 residues pruned to eliminate duplicates Z: 9 13.261 1.749 0.690 0.724 1.000 0.750 CA 1.296 Z: 13 7.552 1.754 0.476 0.422 0.667 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 8 4.812 1.504 0.795 0.422 0.857 0.429 CB 0.853 8 residues pruned to eliminate duplicates Z: 14 6.837 1.723 0.059 0.808 0.923 0.923 CA 0.861 14 residues pruned to eliminate duplicates Z: 10 11.294 1.867 0.621 0.803 0.889 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 14 12.966 1.824 0.408 0.806 0.923 0.692 CB 1.162 14 residues pruned to eliminate duplicates Z: 15 17.397 1.839 0.580 0.894 0.929 0.571 CA 1.237 16 residues pruned to eliminate duplicates 7 1.903 1.747 0.517 0.262 0.333 0.167 CA 1.154 ? Z: 10 7.479 1.595 0.346 0.648 0.889 0.556 CA 1.138 10 residues pruned to eliminate duplicates Z: 8 6.909 1.679 0.295 0.674 1.000 0.714 CB 1.023 Z: 14 16.042 1.868 0.515 0.850 0.923 0.769 CB 1.262 15 residues pruned to eliminate duplicates Z: 6 3.790 1.351 0.426 0.456 1.000 1.000 CB 0.920 Z: 10 2.811 1.360 0.314 0.291 0.778 0.444 CB 0.852 Z: 6 7.527 1.454 0.537 0.750 1.000 0.800 CA 1.205 6 residues pruned to eliminate duplicates Z: 20 14.699 1.797 0.474 0.614 0.947 0.684 CA 1.207 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.897 1.529 0.113 0.442 1.000 0.800 N 1.087 6 residues pruned to eliminate duplicates Z: 12 11.588 1.939 0.836 0.366 0.818 0.455 CB 1.385 12 residues pruned to eliminate duplicates Z: 10 12.100 2.014 0.668 0.450 0.889 0.556 CB 1.421 10 residues pruned to eliminate duplicates Z: 7 4.515 1.602 0.302 0.572 0.833 0.167 CA 0.989 5 residues pruned to eliminate duplicates Z: 15 12.621 1.812 0.323 0.719 0.929 0.643 CA 1.243 16 residues pruned to eliminate duplicates Z: 13 16.292 1.965 0.788 0.807 1.000 0.583 CA 1.024 13 residues pruned to eliminate duplicates Z: 17 12.552 1.746 0.824 0.515 0.875 0.438 CA 1.109 17 residues pruned to eliminate duplicates Z: 16 14.033 1.915 0.741 0.542 0.800 0.533 CA 1.304 16 residues pruned to eliminate duplicates Z: 12 14.929 1.933 0.783 0.759 0.909 0.455 CA 1.141 12 residues pruned to eliminate duplicates Z: 18 13.802 1.756 0.795 0.598 0.882 0.235 CB 1.096 20 residues pruned to eliminate duplicates Z: 14 16.233 1.791 0.962 0.844 0.923 0.462 CA 1.033 16 residues pruned to eliminate duplicates Z: 13 15.483 1.912 0.768 0.783 0.917 0.250 CA 1.125 14 residues pruned to eliminate duplicates Z: 12 13.553 1.957 0.856 0.767 0.818 0.455 CA 1.085 12 residues pruned to eliminate duplicates Z: 8 9.573 1.805 0.652 0.757 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 11 3.299 1.592 0.482 0.169 0.700 0.100 CB 0.944 11 residues pruned to eliminate duplicates Z: 10 4.725 1.520 0.518 0.286 0.778 0.333 CB 1.116 Z: 8 5.282 1.725 0.285 0.446 0.714 0.286 CA 1.332 8 residues pruned to eliminate duplicates Z: 12 9.031 1.685 0.496 0.361 0.909 0.364 CB 1.380 18 residues pruned to eliminate duplicates 6 1.819 1.295 0.525 0.210 1.000 0.200 CA 0.580 ? Z: 6 5.930 1.594 0.260 0.550 1.000 0.200 N 1.257 7 residues pruned to eliminate duplicates Z: 6 2.982 1.758 0.506 0.370 0.800 0.600 CB 0.724 6 residues pruned to eliminate duplicates Z: 19 11.255 1.774 0.707 0.506 0.667 0.556 CB 1.306 19 residues pruned to eliminate duplicates Z: 10 16.827 2.077 0.512 0.717 1.000 0.778 CA 1.467 10 residues pruned to eliminate duplicates Z: 11 10.886 1.845 0.486 0.709 0.900 0.800 CA 1.154 11 residues pruned to eliminate duplicates Z: 12 12.471 1.862 0.484 0.732 0.818 0.727 CA 1.351 12 residues pruned to eliminate duplicates Z: 10 18.645 2.060 0.638 0.885 1.000 1.000 CA 1.331 10 residues pruned to eliminate duplicates Z: 19 9.560 1.654 0.437 0.307 0.889 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 4.775 1.627 0.399 0.338 1.000 0.500 CB 1.021 7 residues pruned to eliminate duplicates Z: 10 11.753 1.879 0.439 0.523 0.889 0.667 CB 1.592 10 residues pruned to eliminate duplicates Z: 10 10.644 1.886 0.467 0.502 0.889 0.778 N 1.440 10 residues pruned to eliminate duplicates Z: 11 7.720 1.760 0.364 0.500 0.800 0.600 N 1.271 11 residues pruned to eliminate duplicates Z: 13 6.427 1.663 0.099 0.359 0.833 0.583 O 1.418 13 residues pruned to eliminate duplicates Z: 22 6.324 1.505 0.572 0.270 0.762 0.619 N 0.994 22 residues pruned to eliminate duplicates Z: 17 15.599 1.903 0.507 0.599 0.812 0.312 CA 1.522 17 residues pruned to eliminate duplicates Z: 13 13.625 1.944 0.285 0.675 1.000 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 13 16.196 1.961 0.566 0.689 1.000 0.833 CB 1.281 13 residues pruned to eliminate duplicates Z: 42 21.946 1.983 0.313 0.572 0.902 0.537 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 20.937 2.018 0.485 0.880 0.909 0.636 CB 1.679 12 residues pruned to eliminate duplicates Z: 13 14.820 2.057 0.383 0.753 0.833 0.833 CB 1.439 13 residues pruned to eliminate duplicates Z: 13 18.681 2.051 0.569 0.758 0.917 0.667 CB 1.454 13 residues pruned to eliminate duplicates Z: 16 13.155 1.982 0.527 0.571 0.867 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 13 14.611 2.072 0.385 0.728 0.917 0.500 CB 1.306 13 residues pruned to eliminate duplicates Z: 13 19.216 2.018 0.586 0.749 0.917 0.583 CB 1.514 13 residues pruned to eliminate duplicates Z: 11 5.826 1.523 0.402 0.235 0.900 0.500 O 1.304 12 residues pruned to eliminate duplicates Z: 7 2.450 1.396 0.270 0.310 0.833 0.333 CB 0.836 7 residues pruned to eliminate duplicates Z: 11 4.693 1.478 0.470 0.238 0.800 0.400 N 1.157 11 residues pruned to eliminate duplicates Z: 7 3.300 1.464 0.217 0.368 0.833 0.500 O 1.045 7 residues pruned to eliminate duplicates Z: 10 4.844 1.538 0.462 0.760 1.000 0.556 CB 0.570 7 residues pruned to eliminate duplicates Z: 10 5.183 1.572 0.271 0.670 1.000 0.444 CB 0.739 10 residues pruned to eliminate duplicates Z: 7 3.308 1.619 0.360 0.621 0.667 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 7 3.857 1.677 0.153 0.636 0.833 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 12 6.121 1.590 0.572 0.601 0.909 0.364 CB 0.738 10 residues pruned to eliminate duplicates Z: 10 6.993 1.517 0.833 0.707 1.000 0.444 CB 0.694 10 residues pruned to eliminate duplicates Z: 8 4.356 1.659 0.453 0.622 0.857 0.286 CB 0.710 8 residues pruned to eliminate duplicates Z: 36 20.141 1.939 0.404 0.513 0.857 0.600 CA 1.440 79 residues pruned to eliminate duplicates Z: 30 24.259 1.998 0.309 0.625 0.966 0.690 CB 1.586 Z: 6 3.506 1.897 -0.081 0.350 0.800 0.800 CA 1.322 6 residues pruned to eliminate duplicates Z: 35 21.576 1.918 0.345 0.576 0.941 0.735 CB 1.416 35 residues pruned to eliminate duplicates Z: 6 4.019 1.721 0.341 0.224 0.800 0.400 C 1.346 6 residues pruned to eliminate duplicates Z: 40 27.382 2.011 0.438 0.621 0.949 0.667 CB 1.426 70 residues pruned to eliminate duplicates Z: 24 25.185 2.081 0.443 0.745 0.913 0.739 CB 1.539 Z: 6 2.765 1.305 0.610 0.326 0.800 0.600 N 0.890 6 residues pruned to eliminate duplicates Z: 18 16.049 2.109 0.280 0.451 0.941 0.647 CA 1.610 14 residues pruned to eliminate duplicates Z: 6 2.595 1.460 0.248 0.218 1.000 0.200 CA 0.887 6 residues pruned to eliminate duplicates Z: 30 24.729 2.011 0.358 0.612 1.000 0.759 CB 1.511 28 residues pruned to eliminate duplicates Z: 6 3.096 1.706 -0.005 0.100 1.000 0.800 N 1.360 6 residues pruned to eliminate duplicates Z: 44 26.054 1.959 0.405 0.583 0.953 0.698 CB 1.398 74 residues pruned to eliminate duplicates Z: 29 25.154 2.015 0.410 0.609 1.000 0.714 CB 1.508 Z: 14 19.194 1.902 0.572 0.864 0.923 0.615 CA 1.414 13 residues pruned to eliminate duplicates Z: 14 15.209 1.849 0.441 0.861 0.846 0.692 CB 1.374 14 residues pruned to eliminate duplicates Z: 32 21.023 1.988 0.360 0.579 0.935 0.581 CB 1.384 32 residues pruned to eliminate duplicates Z: 30 24.394 2.014 0.360 0.602 1.000 0.724 CB 1.500 30 residues pruned to eliminate duplicates Z: 13 17.607 1.969 0.356 0.886 0.917 0.667 CB 1.498 13 residues pruned to eliminate duplicates Z: 13 21.109 1.916 0.498 0.895 1.000 0.833 CB 1.521 14 residues pruned to eliminate duplicates Z: 12 20.748 2.005 0.530 0.923 1.000 0.636 CB 1.433 12 residues pruned to eliminate duplicates Z: 11 20.518 1.978 0.551 0.918 1.000 0.700 CA 1.491 11 residues pruned to eliminate duplicates Z: 37 19.158 1.900 0.386 0.540 0.889 0.556 CB 1.313 37 residues pruned to eliminate duplicates Z: 31 23.151 1.984 0.372 0.608 0.933 0.700 CB 1.502 30 residues pruned to eliminate duplicates Z: 14 20.146 1.889 0.601 0.909 0.923 0.615 CA 1.420 14 residues pruned to eliminate duplicates Z: 11 10.666 1.718 0.438 0.635 1.000 0.600 CA 1.203 11 residues pruned to eliminate duplicates Z: 9 11.453 1.944 0.361 0.711 0.875 0.750 CA 1.445 9 residues pruned to eliminate duplicates Z: 19 10.387 1.852 0.257 0.499 0.833 0.389 CB 1.264 19 residues pruned to eliminate duplicates Z: 11 8.313 1.972 0.250 0.476 0.800 0.200 CB 1.366 12 residues pruned to eliminate duplicates Z: 9 10.715 1.939 0.049 0.682 1.000 0.500 CB 1.576 9 residues pruned to eliminate duplicates Z: 14 14.464 1.898 0.403 0.604 0.923 0.615 CB 1.478 15 residues pruned to eliminate duplicates Z: 8 16.947 1.935 0.716 0.776 1.000 0.571 N 1.512 8 residues pruned to eliminate duplicates Z: 11 9.432 1.673 0.233 0.593 1.000 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 11 11.147 1.935 0.422 0.552 0.900 0.500 CA 1.354 11 residues pruned to eliminate duplicates Z: 17 14.549 1.867 0.370 0.577 0.938 0.688 CA 1.409 17 residues pruned to eliminate duplicates Z: 15 12.206 1.847 0.506 0.507 0.857 0.714 CA 1.358 15 residues pruned to eliminate duplicates Z: 18 14.138 1.830 0.532 0.558 0.824 0.529 CA 1.404 18 residues pruned to eliminate duplicates Z: 21 14.778 1.787 0.555 0.479 0.850 0.500 N 1.429 15 residues pruned to eliminate duplicates Z: 6 4.959 1.443 0.623 0.296 1.000 1.000 O 1.190 Z: 6 2.809 1.375 0.732 0.422 1.000 0.600 CA 0.572 6 residues pruned to eliminate duplicates Z: 28 17.948 1.768 0.532 0.556 0.926 0.704 CA 1.305 28 residues pruned to eliminate duplicates Z: 21 14.192 1.861 0.444 0.437 0.900 0.600 CB 1.399 27 residues pruned to eliminate duplicates Z: 18 19.422 1.825 0.598 0.775 1.000 0.706 CA 1.266 18 residues pruned to eliminate duplicates Z: 31 22.040 1.930 0.537 0.668 1.000 0.567 CA 1.161 34 residues pruned to eliminate duplicates Z: 16 18.666 1.769 0.834 0.905 1.000 0.800 CA 1.057 16 residues pruned to eliminate duplicates Z: 31 23.958 1.959 0.650 0.654 0.933 0.533 CA 1.257 32 residues pruned to eliminate duplicates Z: 16 17.605 1.807 0.584 0.902 1.000 0.600 CA 1.133 16 residues pruned to eliminate duplicates Z: 32 20.779 1.928 0.480 0.662 0.871 0.548 CA 1.293 32 residues pruned to eliminate duplicates Z: 17 15.674 1.770 0.729 0.872 0.875 0.500 CA 1.066 17 residues pruned to eliminate duplicates Z: 42 19.891 1.878 0.425 0.546 0.878 0.561 CB 1.265 38 residues pruned to eliminate duplicates Z: 15 14.558 1.807 0.720 0.900 0.857 0.500 CA 1.044 15 residues pruned to eliminate duplicates Z: 51 28.368 1.949 0.641 0.616 0.820 0.520 CB 1.371 68 residues pruned to eliminate duplicates Z: 15 18.514 1.822 0.863 0.898 1.000 0.786 CA 1.043 15 residues pruned to eliminate duplicates Z: 15 13.381 1.701 0.833 0.728 0.857 0.429 CA 1.090 15 residues pruned to eliminate duplicates Z: 34 21.575 1.888 0.350 0.643 0.970 0.545 CA 1.329 34 residues pruned to eliminate duplicates Z: 22 19.472 1.946 0.477 0.708 0.952 0.667 CB 1.285 22 residues pruned to eliminate duplicates Z: 27 15.903 1.862 0.482 0.659 0.923 0.538 CA 1.057 27 residues pruned to eliminate duplicates Z: 42 23.324 1.837 0.535 0.504 0.976 0.488 CB 1.318 51 residues pruned to eliminate duplicates Z: 37 23.721 1.881 0.598 0.596 0.972 0.500 CA 1.235 37 residues pruned to eliminate duplicates Z: 32 20.543 1.901 0.485 0.584 0.935 0.387 CA 1.289 32 residues pruned to eliminate duplicates Z: 37 23.487 1.945 0.466 0.547 0.972 0.528 CB 1.348 50 residues pruned to eliminate duplicates Z: 13 10.995 1.973 0.300 0.566 0.917 0.583 CA 1.266 13 residues pruned to eliminate duplicates Z: 26 16.536 1.859 0.723 0.621 0.840 0.400 CA 1.097 26 residues pruned to eliminate duplicates Z: 34 21.066 1.862 0.488 0.598 0.909 0.576 CA 1.325 34 residues pruned to eliminate duplicates Z: 30 18.376 1.937 0.520 0.587 0.897 0.552 CA 1.189 30 residues pruned to eliminate duplicates Z: 32 21.427 1.932 0.508 0.633 0.935 0.548 CA 1.246 32 residues pruned to eliminate duplicates Z: 28 18.833 1.877 0.508 0.674 0.926 0.444 CA 1.178 28 residues pruned to eliminate duplicates Z: 10 6.512 1.412 0.431 0.535 1.000 0.778 N 1.039 7 residues pruned to eliminate duplicates Z: 12 11.660 1.598 0.585 0.769 1.000 0.455 CB 1.094 13 residues pruned to eliminate duplicates Z: 10 6.255 1.606 0.346 0.755 0.889 0.556 CB 0.865 10 residues pruned to eliminate duplicates Z: 9 6.225 1.623 0.397 0.800 0.750 0.375 CB 0.996 9 residues pruned to eliminate duplicates Z: 11 9.330 1.488 0.466 0.653 1.000 0.400 CA 1.173 11 residues pruned to eliminate duplicates Z: 11 11.708 1.552 0.890 0.745 1.000 0.300 CA 1.014 11 residues pruned to eliminate duplicates Z: 9 3.106 1.348 0.763 0.546 0.750 0.625 CB 0.589 8 residues pruned to eliminate duplicates Z: 10 9.981 1.625 0.704 0.887 0.889 0.778 CB 0.975 10 residues pruned to eliminate duplicates Z: 13 6.412 1.647 0.294 0.330 0.833 0.417 CB 1.256 13 residues pruned to eliminate duplicates Z: 6 6.912 1.784 0.535 0.509 0.800 0.600 N 1.398 6 residues pruned to eliminate duplicates Z: 11 8.017 1.649 0.711 0.331 0.800 0.400 CB 1.352 11 residues pruned to eliminate duplicates Z: 7 10.682 1.908 0.731 0.504 1.000 0.667 CA 1.315 9 residues pruned to eliminate duplicates Z: 7 4.591 1.648 0.186 0.337 1.000 0.167 CA 1.145 7 residues pruned to eliminate duplicates Z: 18 10.667 1.877 0.388 0.371 0.882 0.471 CA 1.293 18 residues pruned to eliminate duplicates Z: 13 10.965 1.961 0.370 0.440 0.917 0.750 CA 1.367 13 residues pruned to eliminate duplicates Z: 23 17.604 1.931 0.568 0.538 0.864 0.500 CA 1.383 23 residues pruned to eliminate duplicates Z: 24 17.652 1.912 0.647 0.540 0.870 0.522 CA 1.293 24 residues pruned to eliminate duplicates Z: 21 14.389 1.923 0.430 0.567 0.900 0.600 CA 1.219 21 residues pruned to eliminate duplicates Z: 18 17.861 1.951 0.463 0.626 0.882 0.647 CA 1.527 18 residues pruned to eliminate duplicates Z: 22 13.216 1.873 0.581 0.425 0.857 0.333 CB 1.229 22 residues pruned to eliminate duplicates Z: 22 18.845 1.967 0.613 0.566 0.905 0.619 CA 1.343 22 residues pruned to eliminate duplicates Z: 24 14.176 1.902 0.397 0.512 0.826 0.565 CA 1.330 24 residues pruned to eliminate duplicates Z: 30 14.454 1.809 0.462 0.471 0.793 0.517 CA 1.318 30 residues pruned to eliminate duplicates Z: 28 19.712 1.862 0.506 0.572 0.926 0.630 CA 1.363 28 residues pruned to eliminate duplicates Z: 23 17.104 1.962 0.507 0.564 0.864 0.591 CA 1.343 23 residues pruned to eliminate duplicates Z: 38 20.084 1.913 0.393 0.542 0.919 0.595 CA 1.294 45 residues pruned to eliminate duplicates Z: 15 14.178 1.843 0.658 0.696 0.929 0.571 CB 1.116 15 residues pruned to eliminate duplicates Z: 22 17.183 1.960 0.527 0.608 0.952 0.667 CA 1.187 22 residues pruned to eliminate duplicates Z: 29 20.491 1.937 0.489 0.512 0.964 0.643 CA 1.375 29 residues pruned to eliminate duplicates Z: 29 18.510 1.863 0.623 0.545 0.821 0.464 CB 1.348 29 residues pruned to eliminate duplicates Z: 31 17.122 1.882 0.514 0.480 0.900 0.533 CA 1.243 31 residues pruned to eliminate duplicates Z: 38 22.850 1.913 0.461 0.542 0.946 0.514 CA 1.363 38 residues pruned to eliminate duplicates Z: 18 6.021 1.725 0.332 0.396 0.706 0.294 CB 1.005 18 residues pruned to eliminate duplicates Z: 33 14.510 1.806 0.388 0.450 0.844 0.562 CA 1.277 33 residues pruned to eliminate duplicates Z: 43 19.366 1.844 0.402 0.548 0.857 0.595 CA 1.286 42 residues pruned to eliminate duplicates Z: 12 19.388 1.913 0.607 0.802 1.000 0.727 CB 1.461 11 residues pruned to eliminate duplicates Z: 13 15.855 1.759 0.631 0.815 1.000 0.667 CA 1.213 13 residues pruned to eliminate duplicates Z: 34 23.902 1.938 0.566 0.597 0.909 0.606 CA 1.374 34 residues pruned to eliminate duplicates Z: 37 19.990 1.817 0.460 0.552 0.889 0.444 CB 1.343 37 residues pruned to eliminate duplicates Z: 17 14.296 1.934 0.494 0.655 0.812 0.562 CB 1.318 18 residues pruned to eliminate duplicates Z: 7 14.417 1.999 0.538 0.807 1.000 0.833 CB 1.464 7 residues pruned to eliminate duplicates Z: 9 11.904 1.654 0.815 0.795 1.000 0.750 CB 1.082 9 residues pruned to eliminate duplicates Z: 37 19.059 1.883 0.452 0.557 0.833 0.639 CA 1.320 37 residues pruned to eliminate duplicates Z: 37 20.305 1.852 0.531 0.551 0.861 0.556 CB 1.318 37 residues pruned to eliminate duplicates Z: 7 7.144 1.734 0.732 0.728 0.833 0.667 CA 0.949 7 residues pruned to eliminate duplicates Z: 9 9.586 1.514 0.721 0.763 1.000 0.250 CA 1.030 6 residues pruned to eliminate duplicates Z: 8 8.805 1.695 0.769 0.853 0.714 0.429 CA 1.148 8 residues pruned to eliminate duplicates Z: 8 6.968 1.678 0.495 0.751 0.714 0.429 CB 1.175 9 residues pruned to eliminate duplicates Z: 11 7.935 1.505 0.754 0.857 0.900 0.500 CA 0.778 10 residues pruned to eliminate duplicates Z: 11 10.161 1.555 0.900 0.847 0.800 0.700 CA 1.009 11 residues pruned to eliminate duplicates Z: 9 14.805 1.671 1.032 0.900 1.000 0.375 CB 1.101 10 residues pruned to eliminate duplicates Z: 9 13.283 1.725 0.764 0.917 1.000 0.750 CA 1.090 9 residues pruned to eliminate duplicates Z: 10 14.805 1.940 0.398 0.857 0.889 0.889 CA 1.509 10 residues pruned to eliminate duplicates Z: 9 10.490 1.861 0.286 0.618 1.000 0.500 CA 1.386 9 residues pruned to eliminate duplicates Z: 16 13.193 1.813 0.780 0.549 0.800 0.467 CB 1.257 16 residues pruned to eliminate duplicates Z: 19 23.394 2.049 0.815 0.729 0.944 0.611 CB 1.278 19 residues pruned to eliminate duplicates Z: 10 15.963 2.057 0.612 0.775 0.889 0.556 CA 1.416 10 residues pruned to eliminate duplicates Z: 26 32.745 2.112 0.672 0.848 0.920 0.800 CB 1.495 26 residues pruned to eliminate duplicates Z: 16 25.929 2.129 0.614 0.835 1.000 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 29 15.080 1.788 0.754 0.550 0.821 0.429 CB 1.054 50 residues pruned to eliminate duplicates Z: 18 18.215 1.992 1.111 0.550 0.882 0.588 CB 1.134 18 residues pruned to eliminate duplicates Z: 29 30.151 2.078 0.767 0.749 0.929 0.714 CB 1.338 29 residues pruned to eliminate duplicates Z: 26 25.033 2.043 0.724 0.641 0.880 0.480 CA 1.415 26 residues pruned to eliminate duplicates Z: 25 20.707 1.914 0.644 0.737 0.958 0.333 CB 1.133 25 residues pruned to eliminate duplicates Z: 21 12.521 1.924 0.814 0.362 0.750 0.500 CB 1.240 21 residues pruned to eliminate duplicates Z: 29 22.901 2.032 0.643 0.600 0.893 0.643 CA 1.319 29 residues pruned to eliminate duplicates Z: 31 24.437 2.051 0.660 0.785 0.800 0.533 CB 1.274 31 residues pruned to eliminate duplicates Z: 23 25.326 2.093 0.785 0.727 0.909 0.636 CB 1.296 23 residues pruned to eliminate duplicates Z: 26 26.410 2.016 0.671 0.736 0.880 0.560 CB 1.443 26 residues pruned to eliminate duplicates Z: 18 27.038 2.084 1.124 0.698 0.941 0.529 CB 1.313 18 residues pruned to eliminate duplicates Z: 21 25.442 2.056 1.036 0.678 0.900 0.600 CB 1.282 21 residues pruned to eliminate duplicates Z: 23 21.820 2.032 0.764 0.653 0.864 0.591 CA 1.304 23 residues pruned to eliminate duplicates Z: 25 21.873 1.998 0.860 0.665 0.792 0.542 CB 1.303 25 residues pruned to eliminate duplicates Z: 34 33.418 2.074 0.891 0.687 0.879 0.667 CB 1.422 34 residues pruned to eliminate duplicates Z: 20 32.331 2.054 0.998 0.834 0.947 0.684 N 1.431 20 residues pruned to eliminate duplicates Z: 20 30.712 2.022 0.950 0.817 0.947 0.632 N 1.432 20 residues pruned to eliminate duplicates Z: 27 36.897 2.030 0.948 0.840 0.962 0.538 CA 1.420 27 residues pruned to eliminate duplicates Z: 33 36.599 2.034 0.845 0.816 0.906 0.625 CB 1.446 33 residues pruned to eliminate duplicates Z: 29 34.298 2.021 0.828 0.812 0.929 0.679 CA 1.440 29 residues pruned to eliminate duplicates Z: 27 18.839 1.998 0.623 0.727 0.846 0.346 CB 1.097 27 residues pruned to eliminate duplicates Z: 40 34.221 1.986 0.743 0.821 0.897 0.667 CB 1.335 40 residues pruned to eliminate duplicates Z: 34 40.621 2.109 0.893 0.882 0.939 0.667 CB 1.364 34 residues pruned to eliminate duplicates Z: 26 32.767 2.073 0.928 0.841 0.920 0.520 CB 1.328 26 residues pruned to eliminate duplicates Z: 7 5.974 1.795 0.892 0.485 0.667 0.333 CB 1.094 7 residues pruned to eliminate duplicates Z: 19 18.622 1.943 0.602 0.751 1.000 0.833 CA 1.127 19 residues pruned to eliminate duplicates Z: 25 25.252 1.870 0.755 0.812 1.000 0.875 CA 1.197 25 residues pruned to eliminate duplicates Z: 15 17.199 1.958 0.802 0.628 0.857 0.571 CA 1.347 15 residues pruned to eliminate duplicates Z: 26 18.936 1.814 0.677 0.746 1.000 0.800 CA 0.999 26 residues pruned to eliminate duplicates Z: 27 16.843 1.844 0.745 0.666 0.846 0.654 CA 1.041 27 residues pruned to eliminate duplicates Z: 13 15.442 1.934 0.694 0.752 0.917 0.833 CA 1.186 13 residues pruned to eliminate duplicates Z: 24 25.085 1.857 0.744 0.758 0.957 0.739 CA 1.342 24 residues pruned to eliminate duplicates Z: 10 18.314 2.007 0.991 0.735 0.889 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 21 22.898 1.883 0.944 0.666 0.950 0.550 CB 1.263 21 residues pruned to eliminate duplicates Z: 19 28.252 1.991 0.978 0.727 1.000 0.556 N 1.379 20 residues pruned to eliminate duplicates Z: 16 26.676 1.996 0.837 0.904 1.000 0.800 CA 1.338 15 residues pruned to eliminate duplicates Z: 13 20.711 1.887 1.091 0.894 0.917 0.750 CA 1.185 13 residues pruned to eliminate duplicates Z: 15 32.969 2.010 1.121 0.923 1.000 0.500 N 1.452 15 residues pruned to eliminate duplicates Z: 26 16.795 1.837 0.831 0.622 0.760 0.560 CA 1.171 26 residues pruned to eliminate duplicates Z: 12 22.722 1.947 0.951 0.888 1.000 0.636 CA 1.299 12 residues pruned to eliminate duplicates Z: 6 3.157 1.541 -0.096 0.825 1.000 0.600 CB 0.765 2 residues pruned to eliminate duplicates Z: 8 3.735 1.578 -0.003 0.601 1.000 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 6 4.866 1.617 0.332 0.296 1.000 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 10 7.254 1.819 0.250 0.398 1.000 0.444 CA 1.184 10 residues pruned to eliminate duplicates Z: 9 7.787 1.911 0.483 0.399 0.875 0.500 CB 1.236 9 residues pruned to eliminate duplicates Z: 6 5.504 1.519 0.798 0.453 0.800 0.600 CA 1.183 6 residues pruned to eliminate duplicates Z: 10 3.923 1.756 0.629 0.281 0.667 0.667 CB 0.878 10 residues pruned to eliminate duplicates Z: 7 5.671 1.796 0.639 0.332 0.833 0.667 CA 1.135 7 residues pruned to eliminate duplicates Z: 12 7.396 1.688 0.653 0.382 0.818 0.636 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 7.300 1.669 0.063 0.852 1.000 1.000 CB 1.242 7 residues pruned to eliminate duplicates Z: 24 15.756 1.729 0.277 0.756 0.870 0.609 CA 1.362 23 residues pruned to eliminate duplicates Z: 9 5.962 1.303 0.410 0.705 1.000 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 13 8.151 1.781 0.276 0.575 0.750 0.583 CA 1.284 13 residues pruned to eliminate duplicates Z: 20 17.732 1.804 0.499 0.697 0.895 0.579 CB 1.405 20 residues pruned to eliminate duplicates Z: 17 19.592 1.910 0.469 0.771 0.875 0.688 CA 1.571 17 residues pruned to eliminate duplicates Z: 18 19.453 1.909 0.541 0.763 0.824 0.706 CB 1.543 18 residues pruned to eliminate duplicates Z: 20 19.248 1.776 0.637 0.724 0.895 0.737 CB 1.387 20 residues pruned to eliminate duplicates Z: 18 16.716 1.905 0.467 0.697 0.824 0.588 CB 1.471 18 residues pruned to eliminate duplicates Z: 18 15.084 1.867 0.595 0.653 0.765 0.647 CA 1.394 18 residues pruned to eliminate duplicates Z: 17 16.461 1.914 0.470 0.694 0.812 0.625 CB 1.508 17 residues pruned to eliminate duplicates Z: 21 16.514 1.786 0.380 0.693 0.950 0.600 CB 1.322 21 residues pruned to eliminate duplicates Z: 20 17.640 1.868 0.372 0.695 0.947 0.474 CB 1.394 20 residues pruned to eliminate duplicates Z: 20 18.495 1.838 0.641 0.665 0.842 0.421 CB 1.433 20 residues pruned to eliminate duplicates Z: 18 18.921 1.886 0.751 0.661 0.824 0.529 CA 1.453 18 residues pruned to eliminate duplicates Z: 18 15.734 1.853 0.545 0.702 0.824 0.471 CA 1.346 18 residues pruned to eliminate duplicates Z: 22 15.207 1.822 0.323 0.692 0.857 0.476 CB 1.347 22 residues pruned to eliminate duplicates Z: 15 16.755 1.843 0.536 0.768 0.929 0.571 CA 1.343 15 residues pruned to eliminate duplicates Z: 17 21.186 1.956 0.760 0.740 0.812 0.625 CB 1.527 17 residues pruned to eliminate duplicates Z: 14 11.496 1.843 0.411 0.726 0.769 0.615 CA 1.300 14 residues pruned to eliminate duplicates Z: 7 6.490 2.015 0.199 0.704 0.833 0.333 CB 1.092 7 residues pruned to eliminate duplicates Z: 15 9.554 1.856 0.334 0.529 0.929 0.429 CB 1.079 15 residues pruned to eliminate duplicates Z: 12 14.069 2.034 0.571 0.666 0.909 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 13 12.335 1.964 0.308 0.646 0.917 0.500 CB 1.319 13 residues pruned to eliminate duplicates Z: 13 15.607 2.000 0.458 0.774 0.917 0.500 CB 1.323 15 residues pruned to eliminate duplicates Z: 13 11.909 1.886 0.522 0.753 0.917 0.583 CB 1.042 13 residues pruned to eliminate duplicates Z: 7 2.326 1.739 0.427 0.227 0.667 0.333 CB 0.789 7 residues pruned to eliminate duplicates Z: 10 3.957 1.620 0.248 0.228 0.667 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 13 7.207 1.823 0.419 0.621 0.750 0.417 CB 0.957 13 residues pruned to eliminate duplicates Z: 9 8.287 1.777 0.558 0.557 0.875 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 14 6.277 1.876 0.567 0.354 0.769 0.615 CB 0.902 Z: 6 7.704 1.634 0.631 0.644 1.000 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 13 8.578 1.900 0.431 0.432 0.917 0.667 CB 1.066 14 residues pruned to eliminate duplicates Z: 6 4.972 1.761 0.419 0.342 1.000 0.600 CB 1.057 Z: 6 5.908 1.724 0.475 0.490 1.000 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 8 5.513 1.840 0.629 0.321 0.714 0.571 CB 1.186 6 residues pruned to eliminate duplicates Z: 7 6.229 1.932 0.671 0.404 0.667 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 33 23.912 2.020 0.480 0.527 0.906 0.531 CB 1.520 33 residues pruned to eliminate duplicates Z: 25 28.735 2.166 0.495 0.641 1.000 0.667 CA 1.588 25 residues pruned to eliminate duplicates Z: 28 26.602 2.119 0.555 0.616 0.963 0.556 CB 1.446 33 residues pruned to eliminate duplicates Z: 6 2.120 1.462 0.773 0.266 0.600 0.200 CA 0.796 6 residues pruned to eliminate duplicates Z: 22 25.131 2.140 0.573 0.604 0.905 0.571 CA 1.631 22 residues pruned to eliminate duplicates Z: 27 24.396 2.117 0.477 0.570 0.923 0.385 CB 1.549 27 residues pruned to eliminate duplicates Z: 18 25.095 2.230 0.492 0.654 1.000 0.824 CB 1.586 18 residues pruned to eliminate duplicates Z: 25 24.868 2.141 0.537 0.505 0.917 0.583 CB 1.674 25 residues pruned to eliminate duplicates Z: 22 24.830 2.140 0.616 0.601 0.905 0.571 CB 1.572 22 residues pruned to eliminate duplicates Z: 24 22.482 2.075 0.587 0.578 0.870 0.565 CB 1.518 24 residues pruned to eliminate duplicates Z: 21 22.550 2.134 0.493 0.629 0.950 0.600 CB 1.476 21 residues pruned to eliminate duplicates Z: 25 25.589 2.097 0.627 0.574 0.917 0.500 CB 1.555 25 residues pruned to eliminate duplicates Z: 24 25.677 2.100 0.648 0.586 0.870 0.609 CB 1.639 24 residues pruned to eliminate duplicates Z: 14 23.996 2.241 0.589 0.817 1.000 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 21 28.354 2.143 0.814 0.618 0.900 0.600 N 1.620 21 residues pruned to eliminate duplicates Z: 25 24.814 2.061 0.510 0.667 0.917 0.583 CB 1.520 25 residues pruned to eliminate duplicates Z: 25 20.949 2.099 0.639 0.512 0.792 0.375 CB 1.552 25 residues pruned to eliminate duplicates Z: 27 25.815 2.103 0.598 0.574 0.923 0.577 CB 1.520 27 residues pruned to eliminate duplicates Z: 23 25.816 2.110 0.725 0.617 0.955 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 28 24.066 2.025 0.552 0.546 0.926 0.481 CA 1.522 28 residues pruned to eliminate duplicates Z: 25 28.058 2.150 0.573 0.620 0.958 0.458 CB 1.578 25 residues pruned to eliminate duplicates Z: 26 27.282 2.141 0.529 0.628 0.960 0.600 CB 1.540 26 residues pruned to eliminate duplicates Z: 19 25.059 2.111 0.646 0.747 0.944 0.444 CB 1.443 19 residues pruned to eliminate duplicates Z: 20 22.964 2.067 0.500 0.745 1.000 0.526 CB 1.365 19 residues pruned to eliminate duplicates 381 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 9 E: 13 F: 9 G: 11 H: 10 I: 14 J: 30 K: 22 L: 13 M: 37 N: 9 O: 85 P: 14 Q: 7 R: 23 S: 13 T: 13 U: 28 CC for partial structure against native data = 26.77 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.471, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2863 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 565 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 32.733 2.096 0.997 0.886 0.900 0.650 CB 1.402 B: 32 34.698 2.096 0.678 0.891 0.935 0.806 CB 1.363 21 residues pruned to eliminate duplicates C: 27 31.035 2.081 0.568 0.879 0.962 0.885 CB 1.408 27 residues pruned to eliminate duplicates D: 13 18.979 2.152 0.505 0.876 0.917 0.833 CA 1.341 E: 27 31.639 2.057 0.641 0.875 1.000 0.731 CB 1.337 27 residues pruned to eliminate duplicates F: 24 35.520 2.070 0.934 0.906 0.957 0.826 CB 1.376 24 residues pruned to eliminate duplicates G: 12 4.355 1.667 0.448 0.173 0.727 0.364 CA 1.112 H: 15 19.902 2.039 0.535 0.821 0.929 0.857 CA 1.386 15 residues pruned to eliminate duplicates I: 10 11.433 1.877 0.119 0.863 1.000 0.889 CB 1.331 10 residues pruned to eliminate duplicates J: 8 2.898 1.887 -0.226 0.468 0.571 0.571 N 1.357 K: 16 17.403 1.787 0.834 0.816 0.933 0.467 CB 1.116 L: 26 34.011 2.102 0.689 0.887 1.000 0.880 CA 1.381 26 residues pruned to eliminate duplicates M: 15 20.124 2.142 0.346 0.857 0.929 0.643 CA 1.480 13 residues pruned to eliminate duplicates N: 18 17.636 2.026 0.275 0.787 1.000 0.706 CB 1.286 18 residues pruned to eliminate duplicates O: 8 10.388 1.866 0.416 0.678 1.000 0.714 N 1.262 8 residues pruned to eliminate duplicates P: 28 34.616 2.011 0.890 0.878 0.926 0.741 CB 1.373 28 residues pruned to eliminate duplicates Q: 8 11.058 1.957 0.241 0.856 0.857 0.857 CA 1.481 R: 8 9.734 1.805 0.548 0.838 1.000 0.857 CB 0.983 S: 27 31.267 2.010 0.658 0.847 0.962 0.769 CA 1.421 27 residues pruned to eliminate duplicates T: 8 6.824 1.738 0.292 0.840 0.857 0.857 CA 0.999 U: 17 11.466 1.865 -0.082 0.855 1.000 0.812 CB 1.236 17 residues pruned to eliminate duplicates V: 7 13.551 2.070 0.907 0.525 0.833 0.500 CB 1.640 4 residues pruned to eliminate duplicates W: 17 20.424 2.038 0.344 0.769 0.938 0.812 CB 1.567 15 residues pruned to eliminate duplicates X: 16 26.163 2.024 0.977 0.906 1.000 0.600 CA 1.201 Y: 9 13.641 1.924 0.800 0.859 0.875 0.875 CA 1.171 9 residues pruned to eliminate duplicates Z: 11 14.162 1.781 0.537 0.858 1.000 0.600 CB 1.205 Z: 16 15.836 1.760 0.482 0.906 1.000 0.733 CB 1.116 8 residues pruned to eliminate duplicates Z: 10 12.528 1.837 0.576 0.875 1.000 1.000 CA 1.049 10 residues pruned to eliminate duplicates Z: 6 2.558 1.554 0.099 0.765 0.800 0.600 CB 0.662 Z: 12 19.518 1.969 0.853 0.859 1.000 0.636 CA 1.187 12 residues pruned to eliminate duplicates Z: 17 22.855 2.024 0.665 0.836 0.938 0.688 CB 1.353 17 residues pruned to eliminate duplicates Z: 9 10.047 1.902 0.529 0.546 0.875 0.625 CB 1.335 Z: 9 16.378 1.938 0.757 0.902 1.000 0.375 CB 1.213 10 residues pruned to eliminate duplicates Z: 14 15.569 1.750 0.603 0.878 1.000 0.692 CB 1.117 Z: 12 13.998 1.735 0.605 0.881 1.000 0.545 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 8.528 1.904 0.614 0.686 0.714 0.571 N 1.238 Z: 15 15.160 1.850 0.502 0.743 0.929 0.571 CA 1.264 15 residues pruned to eliminate duplicates Z: 19 16.783 1.981 0.299 0.766 0.944 0.778 CB 1.285 19 residues pruned to eliminate duplicates Z: 13 17.069 1.796 0.454 0.864 1.000 0.833 CB 1.383 Z: 10 5.230 1.582 0.357 0.690 0.778 0.667 CB 0.877 5 residues pruned to eliminate duplicates Z: 9 12.868 2.019 0.388 0.876 0.875 0.750 CB 1.348 8 residues pruned to eliminate duplicates Z: 29 24.481 2.012 0.446 0.650 0.893 0.714 CB 1.548 Z: 15 7.797 1.802 0.449 0.444 0.929 0.643 CB 0.911 Z: 6 2.215 1.549 0.225 0.300 0.600 0.400 N 1.088 Z: 10 4.657 1.796 -0.248 0.737 0.889 0.667 CB 1.045 Z: 11 16.164 1.718 0.755 0.882 1.000 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 26 29.735 2.051 0.447 0.928 1.000 0.920 CA 1.404 26 residues pruned to eliminate duplicates Z: 14 18.728 1.747 0.778 0.883 1.000 0.615 CA 1.210 22 residues pruned to eliminate duplicates Z: 7 3.124 1.652 0.120 0.298 0.667 0.333 N 1.296 7 residues pruned to eliminate duplicates Z: 21 14.061 1.992 0.280 0.405 0.950 0.650 CA 1.434 20 residues pruned to eliminate duplicates Z: 10 13.733 1.897 0.644 0.927 1.000 0.889 CB 1.028 10 residues pruned to eliminate duplicates Z: 22 9.456 1.788 0.521 0.369 0.762 0.381 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 5.909 1.873 0.164 0.361 0.800 0.500 N 1.244 11 residues pruned to eliminate duplicates Z: 12 7.921 1.671 0.626 0.737 0.818 0.727 CB 0.868 Z: 14 13.095 1.941 0.307 0.766 0.923 0.615 CB 1.225 Z: 13 13.812 1.737 0.592 0.841 0.833 0.833 CA 1.290 12 residues pruned to eliminate duplicates Z: 14 19.424 1.870 0.481 0.886 1.000 0.615 CA 1.404 14 residues pruned to eliminate duplicates Z: 29 23.575 1.983 0.418 0.592 0.964 0.750 CB 1.505 29 residues pruned to eliminate duplicates Z: 14 28.410 2.014 0.976 0.914 1.000 0.462 CA 1.400 15 residues pruned to eliminate duplicates Z: 10 8.875 1.883 0.509 0.833 0.667 0.556 CA 1.172 5 residues pruned to eliminate duplicates Z: 14 5.850 1.619 0.142 0.524 0.769 0.615 CB 1.114 14 residues pruned to eliminate duplicates Z: 9 8.204 1.746 0.236 0.628 1.000 0.625 CA 1.191 9 residues pruned to eliminate duplicates Z: 11 8.844 1.794 0.193 0.529 1.000 0.600 N 1.270 9 residues pruned to eliminate duplicates Z: 10 19.990 2.020 0.699 0.895 1.000 1.000 CB 1.392 10 residues pruned to eliminate duplicates Z: 8 6.361 2.072 0.229 0.429 0.714 0.714 CB 1.422 8 residues pruned to eliminate duplicates Z: 14 21.950 2.139 0.349 0.867 1.000 0.769 CB 1.543 14 residues pruned to eliminate duplicates Z: 6 11.956 2.082 0.261 0.839 1.000 1.000 CB 1.521 Z: 25 18.234 1.875 0.637 0.563 0.833 0.417 CA 1.369 25 residues pruned to eliminate duplicates Z: 10 10.577 1.668 0.104 0.855 1.000 0.667 CB 1.413 Z: 7 4.953 1.222 1.026 0.746 0.833 0.500 C 0.787 Z: 13 13.112 2.064 0.358 0.764 0.833 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 25 38.269 2.137 0.780 0.904 1.000 0.917 CB 1.462 25 residues pruned to eliminate duplicates Z: 11 15.882 1.958 0.275 0.922 1.000 0.900 CB 1.414 11 residues pruned to eliminate duplicates Z: 29 30.662 2.004 0.908 0.906 0.893 0.607 CB 1.208 29 residues pruned to eliminate duplicates Z: 10 10.473 1.942 0.272 0.851 0.889 0.778 CA 1.176 9 residues pruned to eliminate duplicates Z: 7 5.425 1.686 0.821 0.539 0.833 0.333 CB 0.833 7 residues pruned to eliminate duplicates Z: 11 14.614 1.596 0.717 0.747 1.000 0.700 CA 1.353 10 residues pruned to eliminate duplicates Z: 12 13.068 1.740 0.510 0.827 0.909 0.364 CB 1.244 12 residues pruned to eliminate duplicates Z: 17 13.543 2.046 0.318 0.603 0.812 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 9 11.963 1.740 0.595 0.657 1.000 0.875 CA 1.317 9 residues pruned to eliminate duplicates Z: 6 4.506 1.731 1.005 0.664 0.600 0.600 N 0.831 6 residues pruned to eliminate duplicates Z: 19 21.449 1.923 0.596 0.815 1.000 0.667 CB 1.253 17 residues pruned to eliminate duplicates Z: 10 7.826 1.842 0.397 0.860 1.000 1.000 CB 0.746 10 residues pruned to eliminate duplicates Z: 10 10.676 1.879 0.498 0.880 0.889 0.667 CB 1.031 10 residues pruned to eliminate duplicates Z: 26 35.833 2.108 0.756 0.922 1.000 0.800 CB 1.362 26 residues pruned to eliminate duplicates Z: 9 15.636 1.945 0.605 0.899 1.000 0.875 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 9.636 1.940 0.037 0.810 1.000 0.571 CB 1.382 8 residues pruned to eliminate duplicates Z: 15 25.299 1.971 0.898 0.896 1.000 0.714 N 1.294 14 residues pruned to eliminate duplicates Z: 19 24.563 2.069 0.660 0.892 0.944 0.889 CA 1.282 19 residues pruned to eliminate duplicates Z: 13 25.557 2.077 0.746 0.854 1.000 0.667 CA 1.502 14 residues pruned to eliminate duplicates Z: 14 7.380 1.927 0.236 0.408 0.846 0.692 CB 1.119 15 residues pruned to eliminate duplicates Z: 9 3.918 1.685 0.038 0.348 0.750 0.500 CB 1.246 Z: 14 14.926 1.906 0.472 0.748 0.923 0.538 CB 1.281 14 residues pruned to eliminate duplicates Z: 7 3.876 1.489 -0.014 0.797 1.000 0.833 CB 0.831 7 residues pruned to eliminate duplicates Z: 30 35.173 1.979 0.689 0.880 1.000 0.793 CB 1.416 30 residues pruned to eliminate duplicates Z: 15 15.320 1.755 0.623 0.896 1.000 0.786 CA 1.030 16 residues pruned to eliminate duplicates Z: 17 12.315 1.743 0.424 0.796 1.000 0.938 CA 0.957 14 residues pruned to eliminate duplicates Z: 15 19.591 1.747 0.623 0.910 1.000 0.714 CA 1.309 14 residues pruned to eliminate duplicates Z: 7 6.501 1.815 0.115 0.827 0.833 0.667 CA 1.186 7 residues pruned to eliminate duplicates Z: 11 11.192 1.897 0.196 0.887 1.000 0.900 CB 1.125 11 residues pruned to eliminate duplicates Z: 16 29.482 1.994 1.117 0.869 1.000 0.467 CA 1.317 16 residues pruned to eliminate duplicates Z: 25 27.385 2.012 0.472 0.754 0.958 0.750 CA 1.571 30 residues pruned to eliminate duplicates Z: 14 12.010 1.884 0.056 0.866 0.846 0.769 CA 1.448 14 residues pruned to eliminate duplicates Z: 26 30.771 2.117 0.529 0.920 1.000 0.800 CB 1.339 26 residues pruned to eliminate duplicates Z: 21 8.024 1.712 0.354 0.365 0.850 0.500 CA 1.052 21 residues pruned to eliminate duplicates Z: 8 3.471 1.739 -0.198 0.704 1.000 0.857 CB 0.782 Z: 11 5.848 1.647 0.223 0.360 0.900 0.500 CB 1.186 11 residues pruned to eliminate duplicates Z: 13 16.366 1.723 0.693 0.804 1.000 0.500 CA 1.242 14 residues pruned to eliminate duplicates Z: 10 11.240 1.936 0.218 0.916 1.000 0.667 CA 1.122 10 residues pruned to eliminate duplicates Z: 10 13.838 1.800 0.495 0.661 1.000 0.667 CA 1.477 9 residues pruned to eliminate duplicates Z: 27 30.456 2.064 0.652 0.849 0.962 0.654 CB 1.351 27 residues pruned to eliminate duplicates Z: 7 5.302 1.750 0.336 0.430 0.833 0.500 O 1.195 Z: 16 26.239 2.093 0.934 0.911 0.867 0.667 CA 1.369 16 residues pruned to eliminate duplicates Z: 6 2.966 1.487 0.786 0.582 0.800 0.600 CB 0.577 Z: 8 5.956 1.575 0.388 0.549 1.000 0.714 CB 0.982 Z: 9 3.577 1.730 -0.158 0.639 1.000 0.500 CB 0.763 9 residues pruned to eliminate duplicates Z: 13 17.033 1.989 0.230 0.883 0.917 0.583 CB 1.586 13 residues pruned to eliminate duplicates Z: 27 38.478 2.089 0.896 0.862 1.000 0.577 CB 1.399 27 residues pruned to eliminate duplicates Z: 11 7.709 1.687 0.314 0.469 0.900 0.600 CA 1.261 Z: 9 12.621 1.754 0.573 0.896 1.000 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 11 12.790 1.890 0.105 0.923 1.000 1.000 CB 1.361 11 residues pruned to eliminate duplicates Z: 10 7.939 1.847 0.401 0.495 1.000 0.778 CA 1.028 10 residues pruned to eliminate duplicates Z: 10 15.407 1.738 0.809 0.616 1.000 0.556 CA 1.463 Z: 17 17.952 1.988 0.416 0.571 1.000 0.750 CB 1.489 17 residues pruned to eliminate duplicates Z: 6 6.705 1.429 0.550 0.787 1.000 0.800 N 1.052 Z: 14 9.865 1.732 0.581 0.797 0.923 0.692 CA 0.834 14 residues pruned to eliminate duplicates Z: 11 11.163 1.835 0.538 0.397 0.900 0.400 CB 1.549 7 residues pruned to eliminate duplicates Z: 13 14.276 1.928 0.339 0.749 0.917 0.833 CA 1.394 14 residues pruned to eliminate duplicates Z: 7 4.767 1.746 -0.048 0.679 1.000 0.667 CB 0.993 6 residues pruned to eliminate duplicates Z: 11 23.815 2.074 1.033 0.874 0.900 0.700 CA 1.445 11 residues pruned to eliminate duplicates Z: 10 10.724 1.789 0.415 0.740 0.778 0.667 CB 1.464 10 residues pruned to eliminate duplicates Z: 10 7.900 1.795 0.223 0.414 0.889 0.556 CB 1.477 12 residues pruned to eliminate duplicates Z: 8 3.163 1.516 0.430 0.507 0.571 0.571 O 0.958 8 residues pruned to eliminate duplicates Z: 18 17.822 1.623 0.805 0.837 0.941 0.647 CB 1.173 15 residues pruned to eliminate duplicates Z: 16 14.112 1.714 0.520 0.881 0.933 0.733 CA 1.085 16 residues pruned to eliminate duplicates Z: 6 4.852 1.474 0.392 0.791 0.800 0.600 CA 1.024 6 residues pruned to eliminate duplicates Z: 6 9.387 2.045 0.015 0.864 1.000 1.000 CB 1.483 6 residues pruned to eliminate duplicates Z: 15 16.355 1.894 0.510 0.876 1.000 0.786 CA 1.111 15 residues pruned to eliminate duplicates Z: 11 10.152 1.824 0.458 0.377 0.900 0.500 CB 1.529 19 residues pruned to eliminate duplicates Z: 16 17.762 1.693 0.461 0.906 1.000 0.800 CB 1.319 15 residues pruned to eliminate duplicates Z: 16 18.092 1.756 0.683 0.908 1.000 0.600 CA 1.123 16 residues pruned to eliminate duplicates Z: 16 14.356 1.719 0.576 0.900 1.000 0.867 CA 0.978 16 residues pruned to eliminate duplicates Z: 11 8.703 1.783 0.284 0.452 0.900 0.500 N 1.403 11 residues pruned to eliminate duplicates Z: 15 14.584 1.496 0.695 0.829 0.929 0.714 CB 1.247 15 residues pruned to eliminate duplicates Z: 6 10.309 1.485 0.949 0.780 1.000 0.800 C 1.244 7 residues pruned to eliminate duplicates Z: 8 5.835 1.581 0.232 0.544 1.000 0.571 CB 1.085 Z: 7 4.785 1.998 0.051 0.359 1.000 0.667 CA 1.083 7 residues pruned to eliminate duplicates Z: 6 9.501 1.863 0.615 0.702 0.800 0.800 CB 1.468 6 residues pruned to eliminate duplicates Z: 7 9.210 1.900 0.502 0.760 0.833 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 11 8.956 1.723 0.500 0.481 0.900 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 34 34.172 2.016 0.558 0.898 1.000 0.970 CB 1.356 33 residues pruned to eliminate duplicates Z: 7 6.550 1.616 0.366 0.792 1.000 1.000 CB 0.937 Z: 30 26.656 2.019 0.491 0.640 0.966 0.724 CB 1.493 25 residues pruned to eliminate duplicates Z: 12 11.574 1.885 0.599 0.432 0.909 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 9 2.735 1.561 0.220 0.365 0.750 0.500 CB 0.782 Z: 14 18.640 1.792 0.642 0.869 1.000 0.615 CB 1.284 15 residues pruned to eliminate duplicates Z: 9 8.916 1.666 0.378 0.829 0.875 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 14 19.057 1.851 0.708 0.896 0.923 0.462 N 1.297 14 residues pruned to eliminate duplicates Z: 14 13.356 2.030 0.459 0.420 0.923 0.385 CB 1.473 10 residues pruned to eliminate duplicates Z: 15 12.358 1.768 0.444 0.879 1.000 0.714 CA 0.938 14 residues pruned to eliminate duplicates Z: 12 7.432 1.658 0.409 0.374 0.909 0.545 CB 1.207 Z: 14 13.517 1.912 0.546 0.780 0.923 0.615 CA 1.074 14 residues pruned to eliminate duplicates Z: 15 13.264 1.749 0.551 0.917 1.000 0.786 CA 0.922 15 residues pruned to eliminate duplicates Z: 15 23.751 2.088 0.714 0.795 0.857 0.714 CA 1.599 15 residues pruned to eliminate duplicates Z: 6 3.040 1.280 0.709 0.489 0.800 0.600 C 0.785 Z: 8 5.552 1.703 0.447 0.610 0.714 0.571 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 5.409 1.864 0.195 0.666 0.800 0.600 CB 1.164 Z: 17 17.506 2.043 0.649 0.790 0.875 0.625 CB 1.151 17 residues pruned to eliminate duplicates Z: 7 2.970 1.880 0.017 0.404 0.833 0.333 CB 0.842 Z: 13 11.801 1.843 0.280 0.836 0.833 0.750 CA 1.297 13 residues pruned to eliminate duplicates Z: 10 9.845 1.831 0.170 0.663 1.000 0.889 CB 1.316 Z: 17 18.938 1.984 0.624 0.768 0.812 0.312 CB 1.426 17 residues pruned to eliminate duplicates Z: 20 15.618 1.943 0.733 0.590 0.737 0.421 CB 1.324 31 residues pruned to eliminate duplicates Z: 6 2.824 1.505 0.164 0.296 0.800 0.400 N 1.132 Z: 18 22.060 2.154 0.532 0.658 0.882 0.647 CA 1.586 18 residues pruned to eliminate duplicates Z: 30 22.668 1.983 0.304 0.635 0.966 0.828 CB 1.486 30 residues pruned to eliminate duplicates Z: 9 8.967 1.797 0.200 0.803 0.875 0.625 CB 1.289 9 residues pruned to eliminate duplicates Z: 6 2.434 1.606 -0.244 0.357 1.000 0.400 N 1.046 Z: 8 6.501 1.769 0.460 0.766 0.714 0.571 N 1.052 8 residues pruned to eliminate duplicates Z: 12 18.403 2.022 0.873 0.891 0.909 0.455 CB 1.159 12 residues pruned to eliminate duplicates Z: 36 37.027 2.009 0.862 0.889 0.971 0.714 CB 1.240 36 residues pruned to eliminate duplicates Z: 12 12.200 1.938 0.535 0.868 0.818 0.636 CA 1.105 12 residues pruned to eliminate duplicates Z: 6 2.981 1.581 0.290 0.471 0.600 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 8 5.334 2.105 -0.074 0.458 0.857 0.857 CB 1.260 8 residues pruned to eliminate duplicates Z: 32 21.035 1.960 0.423 0.533 0.968 0.613 CB 1.356 36 residues pruned to eliminate duplicates Z: 7 2.596 1.577 -0.168 0.453 1.000 0.500 CB 0.847 Z: 13 8.086 1.605 0.344 0.517 1.000 0.333 CB 1.065 Z: 12 16.569 1.964 0.383 0.909 0.909 0.636 CB 1.435 12 residues pruned to eliminate duplicates Z: 8 5.512 1.764 0.395 0.588 0.857 0.571 CB 0.908 9 residues pruned to eliminate duplicates Z: 9 4.540 1.602 0.578 0.722 0.875 0.500 CB 0.594 Z: 6 5.174 1.419 0.663 0.777 0.800 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 8 17.565 2.025 0.413 0.893 1.000 1.000 CA 1.665 9 residues pruned to eliminate duplicates Z: 6 3.729 1.761 0.379 0.671 0.800 0.400 CB 0.733 6 residues pruned to eliminate duplicates Z: 14 22.350 2.140 0.760 0.693 0.923 0.923 CA 1.494 14 residues pruned to eliminate duplicates Z: 9 5.176 1.598 0.108 0.556 0.875 0.625 CB 1.119 Z: 23 23.091 2.035 0.494 0.641 0.909 0.636 CB 1.560 23 residues pruned to eliminate duplicates Z: 10 14.972 1.698 0.618 0.759 1.000 0.667 O 1.443 10 residues pruned to eliminate duplicates Z: 11 10.518 1.533 0.936 0.880 1.000 0.800 CA 0.812 Z: 15 6.498 1.655 0.356 0.483 0.714 0.357 CB 1.102 15 residues pruned to eliminate duplicates Z: 13 14.078 1.977 0.512 0.809 0.833 0.750 CA 1.246 13 residues pruned to eliminate duplicates Z: 18 15.759 1.920 0.523 0.763 0.941 0.412 CB 1.100 18 residues pruned to eliminate duplicates Z: 8 7.384 2.065 0.243 0.506 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 32 19.265 1.943 0.420 0.496 0.839 0.387 CB 1.501 32 residues pruned to eliminate duplicates Z: 8 12.706 1.994 0.328 0.862 1.000 0.857 N 1.331 8 residues pruned to eliminate duplicates Z: 10 10.599 1.769 0.454 0.775 0.889 0.778 CA 1.212 10 residues pruned to eliminate duplicates Z: 10 8.292 1.932 0.092 0.844 0.889 0.333 CA 1.097 10 residues pruned to eliminate duplicates Z: 23 14.531 2.003 0.342 0.501 0.818 0.500 CB 1.408 23 residues pruned to eliminate duplicates Z: 7 8.522 1.693 0.271 0.818 1.000 0.833 CA 1.227 8 residues pruned to eliminate duplicates Z: 6 3.551 1.451 0.399 0.480 0.800 0.600 N 0.998 Z: 12 4.040 1.433 0.340 0.347 0.818 0.364 CB 0.915 6 1.935 1.439 -0.260 0.587 1.000 1.000 CB 0.748 ? Z: 7 8.568 1.860 0.135 0.587 1.000 0.833 CA 1.525 Z: 12 8.761 1.518 0.538 0.590 1.000 0.727 CA 1.038 11 residues pruned to eliminate duplicates Z: 21 16.091 1.866 0.556 0.647 0.900 0.700 CB 1.200 21 residues pruned to eliminate duplicates Z: 11 7.246 1.928 0.431 0.317 0.800 0.500 CB 1.271 11 residues pruned to eliminate duplicates Z: 9 16.636 1.948 0.563 0.736 1.000 0.875 CA 1.564 10 residues pruned to eliminate duplicates Z: 12 2.691 1.480 0.308 0.304 0.727 0.364 CB 0.717 Z: 6 4.630 1.552 0.427 0.491 0.800 0.600 CB 1.179 Z: 11 10.496 1.783 0.210 0.868 1.000 1.000 CA 1.125 11 residues pruned to eliminate duplicates Z: 8 8.018 1.739 0.300 0.532 1.000 0.714 CB 1.298 8 residues pruned to eliminate duplicates Z: 11 10.004 1.744 0.189 0.876 0.900 0.800 CA 1.232 11 residues pruned to eliminate duplicates Z: 10 8.876 1.838 0.096 0.872 1.000 0.778 CA 1.070 10 residues pruned to eliminate duplicates Z: 8 3.430 1.585 0.054 0.571 0.857 0.429 CA 0.845 7 residues pruned to eliminate duplicates Z: 9 7.288 1.658 0.713 0.872 0.875 0.750 CA 0.756 9 residues pruned to eliminate duplicates Z: 6 3.561 1.481 0.400 0.512 0.800 0.600 N 0.949 Z: 15 16.341 1.738 0.537 0.892 0.929 0.786 CB 1.266 16 residues pruned to eliminate duplicates Z: 11 15.917 1.857 0.593 0.795 1.000 0.700 CA 1.314 11 residues pruned to eliminate duplicates Z: 8 5.830 1.613 0.469 0.766 0.714 0.571 CB 1.029 11 residues pruned to eliminate duplicates Z: 7 11.602 1.812 0.369 0.722 1.000 0.833 CA 1.562 7 residues pruned to eliminate duplicates Z: 15 19.552 1.952 0.567 0.806 0.929 0.571 CB 1.409 15 residues pruned to eliminate duplicates Z: 10 10.883 1.690 0.482 0.698 1.000 0.667 CA 1.209 10 residues pruned to eliminate duplicates Z: 8 10.155 1.765 0.507 0.631 0.857 0.714 CB 1.488 8 residues pruned to eliminate duplicates Z: 8 8.860 1.607 0.294 0.715 1.000 0.714 O 1.327 9 residues pruned to eliminate duplicates Z: 9 5.417 1.442 0.339 0.443 0.875 0.750 CB 1.201 Z: 12 14.659 2.052 0.501 0.828 1.000 0.636 CA 1.081 12 residues pruned to eliminate duplicates Z: 10 6.184 1.600 0.350 0.751 0.778 0.556 CA 0.980 9 residues pruned to eliminate duplicates Z: 13 9.661 1.833 0.629 0.419 0.917 0.583 CB 1.109 15 residues pruned to eliminate duplicates Z: 15 19.685 1.936 0.831 0.917 1.000 0.857 CA 1.047 15 residues pruned to eliminate duplicates Z: 7 4.910 1.700 0.167 0.782 1.000 0.833 CB 0.788 Z: 11 7.090 1.668 0.186 0.825 0.900 0.800 CB 0.950 11 residues pruned to eliminate duplicates Z: 6 4.005 1.661 0.770 0.321 0.800 0.600 CB 0.927 Z: 9 5.682 1.861 0.138 0.410 0.750 0.625 N 1.390 9 residues pruned to eliminate duplicates Z: 12 8.538 1.638 0.445 0.600 0.818 0.636 CA 1.208 20 residues pruned to eliminate duplicates Z: 11 14.312 1.547 0.761 0.793 1.000 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 19 15.528 1.795 0.524 0.507 0.944 0.611 CB 1.407 10 residues pruned to eliminate duplicates Z: 42 35.001 1.916 0.861 0.836 0.927 0.512 CA 1.238 42 residues pruned to eliminate duplicates Z: 11 12.009 1.748 0.759 0.475 0.900 0.600 CB 1.408 11 residues pruned to eliminate duplicates Z: 8 6.463 1.568 0.303 0.494 1.000 0.571 N 1.203 8 residues pruned to eliminate duplicates Z: 14 13.536 1.735 0.473 0.894 1.000 0.769 CB 1.053 14 residues pruned to eliminate duplicates Z: 23 12.515 1.875 0.420 0.444 0.864 0.682 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 4.964 1.135 0.756 0.824 1.000 0.800 CB 0.841 Z: 9 3.287 1.493 0.044 0.418 0.875 0.500 N 0.928 9 residues pruned to eliminate duplicates Z: 12 4.046 1.532 0.108 0.502 0.909 0.727 CB 0.789 7 residues pruned to eliminate duplicates Z: 10 4.258 1.530 0.449 0.272 0.889 0.333 CB 0.934 Z: 10 8.823 1.510 0.525 0.863 1.000 0.556 CA 0.937 10 residues pruned to eliminate duplicates Z: 13 12.146 1.796 0.207 0.798 1.000 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 9 9.240 1.624 0.286 0.909 1.000 1.000 N 1.110 9 residues pruned to eliminate duplicates Z: 8 10.357 1.705 0.802 0.551 1.000 0.571 CA 1.212 8 residues pruned to eliminate duplicates Z: 18 31.161 2.079 0.848 0.882 0.941 0.471 CA 1.513 18 residues pruned to eliminate duplicates Z: 10 6.531 1.500 0.441 0.775 0.889 0.778 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 9.711 1.645 0.582 0.560 1.000 0.714 CB 1.331 Z: 9 15.272 1.895 0.732 0.720 1.000 0.750 CA 1.348 9 residues pruned to eliminate duplicates Z: 10 9.213 1.729 0.369 0.857 1.000 0.667 CB 0.956 10 residues pruned to eliminate duplicates Z: 20 9.090 1.704 0.783 0.275 0.737 0.421 N 1.202 20 residues pruned to eliminate duplicates Z: 6 2.567 1.345 0.722 0.616 0.800 0.800 CB 0.555 Z: 10 9.025 1.713 0.355 0.572 1.000 0.778 CA 1.210 Z: 14 6.966 1.585 0.247 0.481 0.923 0.615 CA 1.079 8 residues pruned to eliminate duplicates Z: 15 14.596 1.742 0.520 0.859 0.929 0.786 CB 1.168 15 residues pruned to eliminate duplicates Z: 11 8.124 1.433 0.686 0.750 0.900 0.700 CA 0.945 11 residues pruned to eliminate duplicates Z: 13 17.074 1.881 0.871 0.749 0.917 0.667 CA 1.223 15 residues pruned to eliminate duplicates Z: 13 16.245 1.811 0.348 0.912 1.000 1.000 CB 1.359 13 residues pruned to eliminate duplicates 6 1.256 1.276 0.269 0.210 0.600 0.200 CB 0.814 ? Z: 17 9.941 1.692 0.539 0.547 0.750 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 7 5.766 1.901 0.403 0.364 1.000 0.500 CA 1.021 7 residues pruned to eliminate duplicates Z: 9 12.928 1.873 0.373 0.817 1.000 0.875 CA 1.349 9 residues pruned to eliminate duplicates Z: 9 2.460 1.456 0.353 0.110 0.750 0.375 CB 0.965 Z: 14 4.602 1.517 0.381 0.447 0.692 0.538 CB 0.929 14 residues pruned to eliminate duplicates Z: 10 6.397 1.616 0.130 0.568 1.000 0.556 CB 1.094 8 residues pruned to eliminate duplicates Z: 14 13.919 1.871 0.872 0.471 0.923 0.462 CA 1.230 11 residues pruned to eliminate duplicates 7 1.213 1.432 -0.032 0.241 0.667 0.500 CB 0.723 ? 6 1.239 1.289 0.653 0.100 0.800 0.200 CB 0.542 ? Z: 8 8.415 1.727 0.440 0.599 1.000 0.714 CB 1.163 12 residues pruned to eliminate duplicates Z: 7 8.105 1.587 0.565 0.590 1.000 0.833 O 1.222 Z: 10 8.542 1.599 0.136 0.879 1.000 0.889 CA 1.137 6 residues pruned to eliminate duplicates Z: 18 6.210 1.564 0.641 0.318 0.706 0.294 CB 1.017 18 residues pruned to eliminate duplicates Z: 14 3.618 1.290 0.637 0.175 0.692 0.154 CB 1.016 Z: 10 11.224 1.536 0.930 0.883 1.000 0.778 CA 0.913 10 residues pruned to eliminate duplicates Z: 6 3.380 1.700 -0.070 0.724 1.000 0.800 CB 0.781 6 residues pruned to eliminate duplicates Z: 8 6.875 1.883 0.081 0.690 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 13 18.631 1.874 0.703 0.871 0.917 0.667 CB 1.342 13 residues pruned to eliminate duplicates Z: 8 5.785 1.986 0.112 0.321 0.857 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 39 13.811 1.747 0.422 0.453 0.842 0.605 CB 1.124 39 residues pruned to eliminate duplicates Z: 14 19.350 1.989 0.680 0.908 1.000 0.923 CA 1.141 14 residues pruned to eliminate duplicates Z: 10 10.627 1.803 0.389 0.878 1.000 0.889 CA 1.026 10 residues pruned to eliminate duplicates Z: 6 2.173 1.393 0.974 0.283 1.000 0.800 CB 0.452 Z: 14 14.507 1.771 0.796 0.815 0.923 0.615 CB 1.042 15 residues pruned to eliminate duplicates Z: 11 8.891 1.595 0.663 0.793 0.800 0.500 CA 1.025 11 residues pruned to eliminate duplicates Z: 24 19.577 1.924 0.610 0.581 0.870 0.478 CB 1.403 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.568 1.226 0.787 0.694 1.000 0.600 C 0.781 6 residues pruned to eliminate duplicates Z: 6 6.168 1.592 0.813 0.459 0.800 0.400 O 1.245 6 residues pruned to eliminate duplicates Z: 8 12.416 2.025 0.468 0.569 0.857 0.571 CB 1.722 8 residues pruned to eliminate duplicates Z: 8 5.323 1.385 0.605 0.474 1.000 0.571 CA 0.929 7 residues pruned to eliminate duplicates Z: 6 3.497 1.693 0.477 0.180 0.800 0.000 CB 1.149 6 residues pruned to eliminate duplicates Z: 9 8.777 1.890 0.650 0.470 0.875 0.625 CA 1.173 9 residues pruned to eliminate duplicates Z: 12 6.817 1.809 0.344 0.306 0.818 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 11 8.315 1.636 0.494 0.565 0.800 0.500 CB 1.262 10 residues pruned to eliminate duplicates Z: 6 4.190 1.387 0.371 0.430 1.000 0.600 C 1.059 6 residues pruned to eliminate duplicates Z: 6 5.116 1.616 0.323 0.411 1.000 0.200 N 1.174 6 residues pruned to eliminate duplicates Z: 8 8.864 1.941 0.191 0.635 0.857 0.714 CB 1.490 8 residues pruned to eliminate duplicates Z: 9 12.382 1.943 0.424 0.629 0.875 0.500 CA 1.601 9 residues pruned to eliminate duplicates Z: 9 16.912 1.968 0.623 0.708 1.000 0.750 CA 1.549 9 residues pruned to eliminate duplicates Z: 15 14.599 1.840 0.359 0.886 1.000 0.714 CA 1.126 14 residues pruned to eliminate duplicates Z: 12 19.570 1.964 0.707 0.867 1.000 0.455 CA 1.288 16 residues pruned to eliminate duplicates Z: 13 15.074 1.874 0.729 0.747 0.917 0.417 CA 1.174 13 residues pruned to eliminate duplicates Z: 13 17.409 1.961 1.110 0.645 0.917 0.250 CA 1.157 13 residues pruned to eliminate duplicates Z: 24 13.262 1.778 0.886 0.403 0.783 0.217 CA 1.168 12 residues pruned to eliminate duplicates Z: 13 19.352 2.021 0.668 0.835 1.000 0.417 CA 1.241 13 residues pruned to eliminate duplicates Z: 13 14.093 1.870 0.703 0.812 0.917 0.417 CA 1.062 13 residues pruned to eliminate duplicates Z: 24 17.735 1.958 0.776 0.525 0.826 0.478 CA 1.257 24 residues pruned to eliminate duplicates Z: 13 10.981 1.946 0.671 0.699 0.750 0.250 CA 1.084 13 residues pruned to eliminate duplicates Z: 13 15.310 1.994 0.734 0.748 0.833 0.167 CA 1.229 13 residues pruned to eliminate duplicates Z: 14 15.129 1.861 0.784 0.744 0.923 0.462 CA 1.101 14 residues pruned to eliminate duplicates Z: 10 6.658 1.827 0.516 0.334 0.778 0.333 N 1.235 10 residues pruned to eliminate duplicates Z: 10 9.070 1.839 0.596 0.378 1.000 0.444 CB 1.174 8 residues pruned to eliminate duplicates Z: 6 3.068 1.586 -0.071 0.395 1.000 0.400 CA 1.040 6 residues pruned to eliminate duplicates Z: 10 7.599 1.878 0.122 0.581 0.889 0.556 N 1.251 10 residues pruned to eliminate duplicates Z: 10 8.923 1.942 0.224 0.525 0.889 0.778 N 1.374 9 residues pruned to eliminate duplicates Z: 8 2.520 1.304 0.772 0.426 0.857 0.571 CB 0.520 Z: 11 5.650 1.641 0.158 0.545 0.900 0.300 CA 1.000 9 residues pruned to eliminate duplicates Z: 6 4.230 1.794 0.248 0.601 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 3.353 1.840 0.161 0.445 0.800 0.400 CB 0.929 6 residues pruned to eliminate duplicates Z: 20 6.511 1.498 0.541 0.457 0.737 0.316 CB 0.918 12 residues pruned to eliminate duplicates Z: 8 6.095 1.736 0.466 0.732 0.857 0.286 CB 0.858 8 residues pruned to eliminate duplicates Z: 14 6.311 1.682 0.216 0.546 0.846 0.462 CB 0.967 14 residues pruned to eliminate duplicates Z: 21 12.929 1.821 0.536 0.688 0.950 0.550 CA 0.916 28 residues pruned to eliminate duplicates Z: 9 6.247 1.635 0.580 0.727 1.000 0.375 CB 0.697 9 residues pruned to eliminate duplicates Z: 12 4.541 1.603 0.492 0.556 0.818 0.182 CB 0.662 12 residues pruned to eliminate duplicates Z: 14 8.661 1.703 0.514 0.581 0.846 0.615 CB 1.019 14 residues pruned to eliminate duplicates Z: 29 16.330 1.871 0.419 0.430 0.893 0.536 CB 1.400 29 residues pruned to eliminate duplicates Z: 30 25.388 2.002 0.420 0.641 0.931 0.724 CB 1.561 30 residues pruned to eliminate duplicates Z: 30 24.293 2.010 0.452 0.596 0.931 0.724 CB 1.515 30 residues pruned to eliminate duplicates Z: 30 25.144 1.995 0.490 0.634 0.931 0.724 CA 1.488 30 residues pruned to eliminate duplicates Z: 6 3.274 1.402 0.738 0.300 0.800 0.600 CA 0.939 6 residues pruned to eliminate duplicates Z: 20 17.376 2.056 0.517 0.421 0.947 0.579 CA 1.466 20 residues pruned to eliminate duplicates Z: 20 15.190 2.072 0.389 0.395 0.895 0.579 CB 1.511 20 residues pruned to eliminate duplicates Z: 29 22.819 2.008 0.424 0.594 0.929 0.643 CA 1.485 29 residues pruned to eliminate duplicates Z: 30 23.386 2.007 0.302 0.611 0.966 0.759 CA 1.548 30 residues pruned to eliminate duplicates Z: 29 27.073 2.020 0.465 0.643 0.964 0.786 CB 1.567 29 residues pruned to eliminate duplicates Z: 32 21.994 1.937 0.425 0.588 0.935 0.677 CB 1.406 32 residues pruned to eliminate duplicates Z: 42 28.191 1.974 0.475 0.596 0.927 0.707 CB 1.489 42 residues pruned to eliminate duplicates Z: 30 26.147 2.010 0.400 0.629 1.000 0.724 CB 1.528 30 residues pruned to eliminate duplicates Z: 19 18.418 1.945 0.261 0.693 1.000 0.611 N 1.485 19 residues pruned to eliminate duplicates Z: 31 24.051 1.963 0.534 0.555 0.933 0.633 CB 1.481 31 residues pruned to eliminate duplicates Z: 12 20.417 2.027 0.527 0.922 0.909 0.636 CB 1.538 12 residues pruned to eliminate duplicates Z: 13 14.224 1.964 0.273 0.892 0.833 0.583 CB 1.415 13 residues pruned to eliminate duplicates Z: 31 24.082 1.988 0.384 0.603 0.933 0.733 CB 1.553 31 residues pruned to eliminate duplicates Z: 33 23.040 1.963 0.452 0.561 0.906 0.625 CB 1.487 33 residues pruned to eliminate duplicates Z: 30 26.770 2.011 0.435 0.626 1.000 0.690 CB 1.530 30 residues pruned to eliminate duplicates Z: 13 20.310 2.010 0.486 0.912 0.917 0.833 CB 1.517 12 residues pruned to eliminate duplicates Z: 13 21.660 2.016 0.588 0.928 0.917 0.750 CB 1.491 13 residues pruned to eliminate duplicates Z: 32 24.252 1.979 0.425 0.592 0.935 0.710 CA 1.512 32 residues pruned to eliminate duplicates Z: 29 25.945 2.002 0.556 0.636 0.893 0.714 CA 1.552 29 residues pruned to eliminate duplicates Z: 6 8.788 1.787 0.351 0.555 1.000 0.800 O 1.543 6 residues pruned to eliminate duplicates Z: 16 5.679 1.521 0.184 0.275 0.867 0.267 CB 1.212 16 residues pruned to eliminate duplicates Z: 17 12.857 1.922 0.387 0.587 0.875 0.562 CA 1.268 17 residues pruned to eliminate duplicates Z: 6 7.298 2.049 0.492 0.486 0.800 0.800 CA 1.354 6 residues pruned to eliminate duplicates Z: 11 7.544 1.949 0.178 0.567 0.700 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 9 9.462 2.022 0.305 0.572 0.875 0.375 N 1.352 9 residues pruned to eliminate duplicates Z: 17 13.204 1.910 0.427 0.503 0.875 0.438 CB 1.380 17 residues pruned to eliminate duplicates Z: 17 16.641 1.922 0.593 0.603 0.938 0.625 CA 1.314 17 residues pruned to eliminate duplicates Z: 19 12.119 1.827 0.566 0.479 0.833 0.500 CA 1.224 19 residues pruned to eliminate duplicates Z: 20 11.950 1.831 0.587 0.455 0.842 0.474 CA 1.173 20 residues pruned to eliminate duplicates Z: 17 13.183 1.901 0.484 0.548 0.875 0.562 CA 1.275 17 residues pruned to eliminate duplicates Z: 19 11.974 1.865 0.432 0.533 0.778 0.556 CA 1.315 19 residues pruned to eliminate duplicates Z: 15 12.530 1.972 0.472 0.590 0.786 0.357 CA 1.346 15 residues pruned to eliminate duplicates Z: 21 10.707 1.783 0.542 0.480 0.800 0.500 CA 1.111 21 residues pruned to eliminate duplicates Z: 19 14.975 1.872 0.650 0.528 0.889 0.611 CA 1.251 19 residues pruned to eliminate duplicates Z: 19 15.283 1.870 0.600 0.508 0.944 0.667 CA 1.264 19 residues pruned to eliminate duplicates Z: 18 13.104 1.882 0.410 0.513 0.882 0.471 CB 1.340 18 residues pruned to eliminate duplicates Z: 20 10.609 1.765 0.454 0.440 0.842 0.579 CA 1.197 20 residues pruned to eliminate duplicates Z: 14 5.429 1.571 0.467 0.289 0.769 0.385 CA 1.076 9 residues pruned to eliminate duplicates Z: 10 7.506 1.484 0.346 0.769 1.000 0.444 CB 0.987 9 residues pruned to eliminate duplicates Z: 7 4.837 1.578 0.101 0.625 0.833 0.333 CA 1.213 7 residues pruned to eliminate duplicates Z: 8 7.996 1.739 0.223 0.770 0.857 0.429 CA 1.306 9 residues pruned to eliminate duplicates Z: 6 8.034 1.781 0.360 0.822 0.800 0.600 CA 1.402 6 residues pruned to eliminate duplicates Z: 10 9.771 1.727 0.290 0.736 0.889 0.444 CA 1.331 10 residues pruned to eliminate duplicates Z: 9 8.096 1.686 0.426 0.746 1.000 0.750 CA 0.956 9 residues pruned to eliminate duplicates Z: 11 6.768 1.588 0.213 0.631 0.800 0.400 CA 1.228 11 residues pruned to eliminate duplicates Z: 12 13.175 1.616 0.816 0.773 0.909 0.455 CA 1.169 10 residues pruned to eliminate duplicates Z: 11 12.100 1.592 0.844 0.771 0.900 0.500 CA 1.140 11 residues pruned to eliminate duplicates Z: 7 4.349 1.419 0.684 0.703 1.000 0.833 CB 0.618 6 residues pruned to eliminate duplicates Z: 6 5.655 1.552 0.873 0.325 1.000 0.800 CA 1.055 5 residues pruned to eliminate duplicates Z: 6 3.054 1.603 0.493 0.414 0.600 0.600 CB 1.041 Z: 17 13.023 1.969 0.533 0.376 0.875 0.562 CA 1.407 23 residues pruned to eliminate duplicates Z: 16 14.129 1.878 0.489 0.496 0.933 0.667 CA 1.403 16 residues pruned to eliminate duplicates Z: 6 5.807 1.724 0.516 0.417 0.800 0.600 CB 1.355 6 residues pruned to eliminate duplicates Z: 11 8.672 1.847 0.522 0.449 0.900 0.500 CA 1.143 11 residues pruned to eliminate duplicates Z: 14 11.949 1.940 0.406 0.427 1.000 0.692 CA 1.310 14 residues pruned to eliminate duplicates Z: 18 8.114 1.806 0.429 0.354 0.824 0.588 CA 1.084 18 residues pruned to eliminate duplicates Z: 15 11.494 1.895 0.400 0.420 1.000 0.714 CA 1.258 15 residues pruned to eliminate duplicates Z: 37 16.412 1.837 0.422 0.476 0.861 0.500 CB 1.246 37 residues pruned to eliminate duplicates Z: 20 13.502 1.868 0.397 0.592 0.947 0.737 CA 1.148 20 residues pruned to eliminate duplicates Z: 29 13.647 1.889 0.310 0.431 0.929 0.643 CA 1.205 29 residues pruned to eliminate duplicates Z: 35 25.240 1.973 0.477 0.633 0.882 0.618 CA 1.485 33 residues pruned to eliminate duplicates Z: 16 12.885 1.834 0.512 0.669 0.867 0.400 CA 1.184 16 residues pruned to eliminate duplicates Z: 34 25.969 1.994 0.390 0.656 0.970 0.758 CB 1.455 34 residues pruned to eliminate duplicates Z: 37 23.322 1.940 0.465 0.599 0.917 0.583 CB 1.358 37 residues pruned to eliminate duplicates Z: 37 24.044 1.951 0.501 0.597 0.917 0.639 CA 1.361 37 residues pruned to eliminate duplicates Z: 15 15.435 1.859 0.388 0.778 1.000 0.714 CB 1.251 15 residues pruned to eliminate duplicates Z: 23 16.960 1.935 0.431 0.616 0.864 0.636 CB 1.355 22 residues pruned to eliminate duplicates Z: 6 5.810 1.683 0.356 0.673 0.800 0.400 O 1.214 6 residues pruned to eliminate duplicates Z: 32 20.644 1.927 0.488 0.515 0.935 0.677 CA 1.362 32 residues pruned to eliminate duplicates Z: 13 8.698 1.744 0.818 0.402 0.750 0.167 CB 1.170 13 residues pruned to eliminate duplicates Z: 34 25.876 1.993 0.403 0.673 0.970 0.727 CA 1.416 35 residues pruned to eliminate duplicates Z: 13 15.078 1.807 0.386 0.672 1.000 0.750 CA 1.483 12 residues pruned to eliminate duplicates Z: 13 14.019 1.672 0.482 0.864 1.000 0.833 CA 1.197 13 residues pruned to eliminate duplicates Z: 17 12.614 1.895 0.258 0.605 0.875 0.750 CB 1.368 17 residues pruned to eliminate duplicates Z: 18 10.132 1.800 0.332 0.509 0.765 0.412 CB 1.328 18 residues pruned to eliminate duplicates Z: 21 14.794 1.900 0.518 0.609 0.800 0.600 CB 1.293 22 residues pruned to eliminate duplicates Z: 13 17.795 1.798 0.635 0.827 1.000 0.667 CB 1.317 12 residues pruned to eliminate duplicates Z: 12 17.943 1.907 0.545 0.813 1.000 0.545 CB 1.398 12 residues pruned to eliminate duplicates Z: 12 17.752 1.872 0.593 0.835 1.000 0.727 CA 1.344 12 residues pruned to eliminate duplicates Z: 12 16.686 1.852 0.484 0.867 0.909 0.727 CA 1.473 12 residues pruned to eliminate duplicates Z: 11 10.976 1.540 0.681 0.721 1.000 0.600 CA 1.097 11 residues pruned to eliminate duplicates Z: 10 15.557 1.724 0.926 0.777 1.000 0.556 CA 1.222 12 residues pruned to eliminate duplicates Z: 9 7.216 1.619 0.436 0.801 0.750 0.500 N 1.125 9 residues pruned to eliminate duplicates Z: 9 8.968 1.623 0.468 0.732 1.000 0.750 CA 1.080 9 residues pruned to eliminate duplicates Z: 10 8.548 1.600 0.821 0.672 0.778 0.444 CA 1.073 10 residues pruned to eliminate duplicates Z: 11 8.358 1.550 0.602 0.719 1.000 0.300 CA 0.873 11 residues pruned to eliminate duplicates Z: 12 11.306 1.622 0.626 0.657 0.909 0.636 CA 1.229 12 residues pruned to eliminate duplicates Z: 12 6.024 1.759 0.374 0.298 0.818 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 6 5.900 1.733 0.768 0.365 1.000 0.800 CA 0.996 Z: 38 21.742 1.852 0.548 0.534 0.946 0.568 CB 1.275 57 residues pruned to eliminate duplicates Z: 16 18.416 1.887 0.779 0.754 1.000 0.600 CA 1.130 16 residues pruned to eliminate duplicates Z: 21 17.888 1.821 0.580 0.617 1.000 0.450 CA 1.245 21 residues pruned to eliminate duplicates Z: 24 19.072 1.875 0.555 0.580 0.957 0.522 CB 1.321 24 residues pruned to eliminate duplicates Z: 18 13.883 1.799 0.631 0.499 0.941 0.471 CA 1.221 18 residues pruned to eliminate duplicates Z: 18 17.601 1.846 0.613 0.619 1.000 0.412 CA 1.282 18 residues pruned to eliminate duplicates Z: 16 15.870 1.775 0.745 0.740 0.867 0.333 CA 1.231 16 residues pruned to eliminate duplicates Z: 21 16.925 1.774 0.478 0.642 0.950 0.550 CA 1.331 21 residues pruned to eliminate duplicates Z: 23 19.567 1.863 0.590 0.602 0.955 0.500 CB 1.340 23 residues pruned to eliminate duplicates Z: 32 22.571 1.896 0.577 0.655 0.935 0.516 CA 1.255 31 residues pruned to eliminate duplicates Z: 16 18.115 1.765 0.946 0.828 0.867 0.600 CA 1.183 16 residues pruned to eliminate duplicates Z: 32 20.998 1.871 0.546 0.611 0.903 0.548 CA 1.299 32 residues pruned to eliminate duplicates Z: 32 22.811 1.914 0.535 0.633 0.968 0.452 CA 1.272 30 residues pruned to eliminate duplicates Z: 57 29.722 1.873 0.597 0.655 0.929 0.536 CB 1.238 64 residues pruned to eliminate duplicates Z: 15 11.720 1.786 0.794 0.798 0.714 0.571 CA 1.054 15 residues pruned to eliminate duplicates Z: 32 21.105 1.883 0.521 0.647 0.903 0.452 CA 1.277 32 residues pruned to eliminate duplicates Z: 36 24.085 1.886 0.499 0.640 0.943 0.600 CB 1.340 38 residues pruned to eliminate duplicates Z: 11 9.767 2.053 -0.035 0.722 0.900 0.700 CA 1.417 11 residues pruned to eliminate duplicates Z: 32 23.219 1.903 0.525 0.609 0.968 0.548 CA 1.339 32 residues pruned to eliminate duplicates Z: 28 16.690 1.816 0.462 0.610 0.926 0.593 CB 1.177 28 residues pruned to eliminate duplicates Z: 36 18.649 1.876 0.533 0.537 0.914 0.514 CB 1.156 36 residues pruned to eliminate duplicates Z: 21 12.501 1.777 0.547 0.603 0.950 0.550 CB 0.970 21 residues pruned to eliminate duplicates Z: 34 21.875 1.837 0.616 0.559 0.909 0.545 CB 1.332 34 residues pruned to eliminate duplicates Z: 28 16.488 1.885 0.490 0.500 0.889 0.519 CB 1.271 28 residues pruned to eliminate duplicates Z: 28 25.091 1.991 0.579 0.688 0.963 0.556 CB 1.343 28 residues pruned to eliminate duplicates Z: 18 9.673 1.755 0.447 0.453 0.824 0.412 CB 1.177 18 residues pruned to eliminate duplicates Z: 19 13.856 2.000 0.561 0.441 0.778 0.389 CB 1.429 19 residues pruned to eliminate duplicates Z: 46 25.597 1.930 0.549 0.527 0.867 0.511 CA 1.434 46 residues pruned to eliminate duplicates Z: 45 27.119 1.907 0.649 0.564 0.909 0.636 CA 1.344 45 residues pruned to eliminate duplicates Z: 11 13.644 1.949 0.750 0.638 1.000 0.800 CB 1.112 Z: 13 19.009 1.874 0.718 0.847 0.917 0.750 CB 1.381 24 residues pruned to eliminate duplicates Z: 10 11.068 1.923 0.331 0.584 1.000 0.778 CA 1.331 Z: 10 4.344 1.427 0.096 0.690 0.889 0.556 CB 0.874 6 residues pruned to eliminate duplicates Z: 26 29.947 2.084 0.628 0.863 0.960 0.720 CA 1.349 40 residues pruned to eliminate duplicates Z: 19 23.175 2.049 0.782 0.679 0.889 0.444 CB 1.428 19 residues pruned to eliminate duplicates Z: 24 37.932 2.149 0.958 0.903 0.957 0.652 CB 1.401 24 residues pruned to eliminate duplicates Z: 29 32.979 2.017 0.822 0.814 0.929 0.679 CA 1.389 29 residues pruned to eliminate duplicates Z: 22 21.884 1.985 0.827 0.735 0.905 0.476 CB 1.179 22 residues pruned to eliminate duplicates Z: 14 9.688 1.976 0.621 0.416 0.692 0.462 CB 1.323 14 residues pruned to eliminate duplicates Z: 17 11.442 1.961 0.648 0.542 0.812 0.688 CB 1.046 17 residues pruned to eliminate duplicates Z: 27 38.399 2.109 0.986 0.834 0.962 0.808 CA 1.401 27 residues pruned to eliminate duplicates Z: 18 27.787 2.095 0.882 0.714 1.000 0.588 CA 1.408 18 residues pruned to eliminate duplicates Z: 26 36.462 2.098 0.794 0.869 1.000 0.680 CB 1.416 26 residues pruned to eliminate duplicates Z: 22 28.502 2.064 1.028 0.745 1.000 0.667 CA 1.194 22 residues pruned to eliminate duplicates Z: 26 29.312 2.075 0.775 0.677 0.920 0.720 CA 1.469 26 residues pruned to eliminate duplicates Z: 30 33.523 2.063 1.028 0.800 0.966 0.724 CB 1.185 30 residues pruned to eliminate duplicates Z: 27 34.433 2.087 0.810 0.826 0.962 0.577 CB 1.401 27 residues pruned to eliminate duplicates Z: 28 32.512 2.079 0.851 0.779 0.963 0.593 CB 1.320 28 residues pruned to eliminate duplicates Z: 28 35.470 2.046 0.989 0.811 0.963 0.704 CB 1.329 28 residues pruned to eliminate duplicates Z: 16 26.015 2.029 0.932 0.798 0.933 0.333 CB 1.415 16 residues pruned to eliminate duplicates Z: 18 27.053 2.021 0.873 0.858 0.882 0.294 CA 1.447 18 residues pruned to eliminate duplicates Z: 30 33.008 2.065 0.760 0.874 0.931 0.655 CB 1.319 30 residues pruned to eliminate duplicates Z: 33 32.429 1.983 0.765 0.766 0.906 0.469 CA 1.428 33 residues pruned to eliminate duplicates Z: 39 34.365 1.961 0.955 0.798 0.921 0.526 CB 1.216 39 residues pruned to eliminate duplicates Z: 15 7.126 1.799 0.326 0.373 0.786 0.500 CB 1.165 15 residues pruned to eliminate duplicates Z: 32 33.995 2.043 0.795 0.740 0.935 0.548 CA 1.435 32 residues pruned to eliminate duplicates Z: 23 30.822 2.091 1.054 0.842 0.864 0.591 CB 1.320 23 residues pruned to eliminate duplicates Z: 9 8.652 1.884 0.586 0.638 1.000 0.875 CA 0.900 9 residues pruned to eliminate duplicates Z: 16 24.407 2.022 0.886 0.900 1.000 0.800 CA 1.181 16 residues pruned to eliminate duplicates Z: 20 23.194 1.966 0.709 0.704 1.000 0.632 CB 1.316 20 residues pruned to eliminate duplicates Z: 20 24.411 1.917 0.994 0.723 0.895 0.632 CB 1.339 20 residues pruned to eliminate duplicates Z: 14 9.738 1.743 0.765 0.430 0.846 0.385 CB 1.116 14 residues pruned to eliminate duplicates Z: 21 25.692 1.928 0.945 0.729 1.000 0.650 CA 1.246 21 residues pruned to eliminate duplicates Z: 13 20.061 1.966 0.942 0.810 1.000 0.667 CA 1.158 13 residues pruned to eliminate duplicates Z: 16 17.830 1.879 0.967 0.650 0.933 0.600 CA 1.160 16 residues pruned to eliminate duplicates Z: 20 26.774 1.874 1.133 0.748 0.947 0.526 CA 1.300 20 residues pruned to eliminate duplicates Z: 23 21.047 1.824 0.863 0.652 0.864 0.500 CA 1.327 23 residues pruned to eliminate duplicates Z: 24 28.822 1.891 1.095 0.749 0.957 0.739 CA 1.270 24 residues pruned to eliminate duplicates Z: 13 20.212 1.953 1.032 0.794 0.917 0.750 CA 1.240 13 residues pruned to eliminate duplicates Z: 24 29.834 1.901 1.057 0.751 1.000 0.565 CA 1.272 24 residues pruned to eliminate duplicates Z: 13 17.749 1.902 0.948 0.739 0.917 0.500 CA 1.218 13 residues pruned to eliminate duplicates Z: 22 20.032 1.820 1.042 0.588 0.905 0.571 CA 1.195 22 residues pruned to eliminate duplicates Z: 26 26.419 1.924 1.026 0.703 0.880 0.520 CA 1.281 63 residues pruned to eliminate duplicates Z: 11 10.364 1.731 0.280 0.667 1.000 0.600 CA 1.267 9 residues pruned to eliminate duplicates Z: 6 5.468 1.630 0.168 0.832 1.000 0.800 CB 0.964 5 residues pruned to eliminate duplicates Z: 11 5.530 1.338 0.223 0.767 0.900 0.700 CB 0.937 11 residues pruned to eliminate duplicates Z: 13 6.754 1.682 0.372 0.493 0.750 0.500 CB 1.135 13 residues pruned to eliminate duplicates Z: 12 7.904 1.709 0.123 0.648 1.000 0.545 CB 1.081 12 residues pruned to eliminate duplicates Z: 12 6.828 1.678 0.169 0.691 1.000 1.000 CB 0.881 12 residues pruned to eliminate duplicates Z: 6 6.943 1.706 0.504 0.673 1.000 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 12 11.607 1.716 0.414 0.657 1.000 0.727 CA 1.246 13 residues pruned to eliminate duplicates Z: 6 8.595 1.684 0.926 0.481 1.000 0.800 N 1.208 7 residues pruned to eliminate duplicates Z: 11 5.262 1.475 0.123 0.664 0.800 0.400 CB 1.079 19 residues pruned to eliminate duplicates Z: 9 8.062 1.585 0.179 0.786 1.000 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 8.859 1.690 0.070 0.826 1.000 0.875 CB 1.306 10 residues pruned to eliminate duplicates Z: 10 8.564 1.586 0.182 0.809 1.000 0.778 CB 1.163 9 residues pruned to eliminate duplicates Z: 8 7.007 1.601 0.258 0.828 0.857 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 13 4.457 1.487 0.188 0.545 0.750 0.417 CB 0.930 13 residues pruned to eliminate duplicates Z: 12 6.594 1.804 0.388 0.482 0.727 0.545 CB 1.112 6 residues pruned to eliminate duplicates Z: 11 4.742 1.533 0.401 0.579 0.600 0.400 CB 1.079 18 residues pruned to eliminate duplicates Z: 15 9.371 1.703 0.253 0.619 0.929 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 11 6.501 1.791 0.491 0.422 0.800 0.300 CB 1.044 11 residues pruned to eliminate duplicates Z: 14 6.932 1.762 0.133 0.491 0.769 0.308 CA 1.262 14 residues pruned to eliminate duplicates Z: 12 7.088 1.811 0.478 0.373 0.727 0.364 CB 1.258 12 residues pruned to eliminate duplicates Z: 12 8.716 1.797 0.600 0.622 0.727 0.273 CB 1.120 12 residues pruned to eliminate duplicates Z: 13 12.054 1.812 0.689 0.663 0.833 0.333 CB 1.173 13 residues pruned to eliminate duplicates Z: 18 13.350 1.807 0.504 0.648 0.824 0.471 CB 1.260 18 residues pruned to eliminate duplicates Z: 19 15.154 1.810 0.514 0.658 0.833 0.611 CB 1.351 28 residues pruned to eliminate duplicates Z: 21 13.960 1.720 0.592 0.656 0.800 0.550 CB 1.232 21 residues pruned to eliminate duplicates Z: 9 9.311 1.681 0.497 0.587 0.875 0.625 CA 1.375 9 residues pruned to eliminate duplicates Z: 9 10.292 1.697 0.550 0.620 0.875 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 8 10.282 1.838 0.355 0.648 1.000 0.571 CA 1.359 8 residues pruned to eliminate duplicates Z: 22 13.119 1.722 0.490 0.622 0.810 0.476 CB 1.229 22 residues pruned to eliminate duplicates Z: 12 15.160 1.913 0.511 0.577 1.000 0.455 CB 1.469 12 residues pruned to eliminate duplicates Z: 15 15.949 1.918 0.405 0.811 1.000 0.643 CA 1.207 15 residues pruned to eliminate duplicates Z: 14 12.811 1.988 0.422 0.671 0.769 0.615 CA 1.395 14 residues pruned to eliminate duplicates Z: 14 14.405 1.950 0.439 0.795 0.846 0.615 CB 1.300 14 residues pruned to eliminate duplicates Z: 12 16.726 2.104 0.504 0.756 0.909 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 14 13.417 1.981 0.494 0.699 0.769 0.462 CB 1.364 14 residues pruned to eliminate duplicates Z: 14 14.198 1.987 0.328 0.684 0.923 0.538 CA 1.365 14 residues pruned to eliminate duplicates Z: 8 6.385 1.812 0.495 0.586 0.857 0.286 CB 0.957 8 residues pruned to eliminate duplicates Z: 15 14.447 1.909 0.601 0.695 0.929 0.571 CB 1.138 15 residues pruned to eliminate duplicates Z: 9 9.509 1.764 0.456 0.537 0.875 0.500 CA 1.443 9 residues pruned to eliminate duplicates Z: 14 11.675 1.831 0.563 0.408 0.923 0.462 CB 1.350 14 residues pruned to eliminate duplicates Z: 13 8.613 1.964 0.221 0.378 0.917 0.667 CB 1.288 14 residues pruned to eliminate duplicates Z: 6 4.519 1.671 0.071 0.465 1.000 0.800 CA 1.169 6 residues pruned to eliminate duplicates Z: 8 8.684 2.198 0.180 0.484 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 10 9.149 2.040 0.538 0.450 0.778 0.778 CB 1.315 10 residues pruned to eliminate duplicates Z: 6 5.033 1.566 0.647 0.391 1.000 0.800 C 0.979 6 residues pruned to eliminate duplicates Z: 22 19.999 2.109 0.450 0.621 0.905 0.571 CB 1.408 22 residues pruned to eliminate duplicates Z: 16 15.854 2.129 0.462 0.556 0.933 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 22 27.544 2.155 0.511 0.671 1.000 0.667 CB 1.576 22 residues pruned to eliminate duplicates Z: 26 25.244 2.107 0.409 0.632 0.960 0.640 CB 1.565 26 residues pruned to eliminate duplicates Z: 15 18.943 2.114 0.676 0.476 0.929 0.429 CA 1.577 15 residues pruned to eliminate duplicates Z: 21 23.018 2.173 0.545 0.689 0.900 0.650 CB 1.432 21 residues pruned to eliminate duplicates Z: 27 24.947 2.090 0.434 0.611 1.000 0.577 CB 1.470 32 residues pruned to eliminate duplicates Z: 15 21.681 2.164 0.456 0.845 0.929 0.643 CB 1.471 15 residues pruned to eliminate duplicates Z: 20 19.335 2.105 0.419 0.634 0.842 0.526 CB 1.556 20 residues pruned to eliminate duplicates Z: 29 23.112 1.985 0.532 0.523 0.964 0.429 CB 1.457 29 residues pruned to eliminate duplicates Z: 22 24.689 2.119 0.528 0.593 1.000 0.667 CB 1.523 28 residues pruned to eliminate duplicates Z: 18 22.155 2.115 0.480 0.761 1.000 0.529 CB 1.361 18 residues pruned to eliminate duplicates Z: 28 22.247 2.049 0.378 0.595 0.963 0.667 CB 1.437 28 residues pruned to eliminate duplicates Z: 26 29.512 2.121 0.536 0.662 1.000 0.600 CB 1.559 27 residues pruned to eliminate duplicates Z: 17 22.386 2.062 0.590 0.861 1.000 0.562 CB 1.255 17 residues pruned to eliminate duplicates Z: 25 23.928 2.067 0.561 0.551 0.875 0.542 CB 1.646 25 residues pruned to eliminate duplicates Z: 29 24.637 2.063 0.474 0.595 0.929 0.643 CB 1.506 29 residues pruned to eliminate duplicates Z: 27 27.920 2.100 0.467 0.608 0.962 0.615 CA 1.668 27 residues pruned to eliminate duplicates Z: 30 24.555 1.994 0.504 0.610 0.966 0.690 CB 1.419 30 residues pruned to eliminate duplicates Z: 27 10.218 1.828 0.332 0.300 0.808 0.423 CB 1.274 27 residues pruned to eliminate duplicates 352 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 9 D: 6 E: 6 F: 11 G: 8 H: 11 I: 30 J: 22 K: 13 L: 40 M: 7 N: 80 O: 19 P: 27 Q: 13 R: 7 S: 26 CC for partial structure against native data = 24.66 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.473, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.744 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2864 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 27.796 2.015 0.650 0.873 0.957 0.652 CB 1.328 B: 22 29.234 2.012 0.730 0.895 1.000 0.762 CB 1.314 24 residues pruned to eliminate duplicates C: 15 27.441 2.142 0.894 0.860 0.929 0.857 CA 1.431 15 residues pruned to eliminate duplicates D: 43 36.300 1.985 0.554 0.892 1.000 0.833 CA 1.304 22 residues pruned to eliminate duplicates E: 16 16.938 2.106 0.228 0.820 0.867 0.667 CB 1.478 F: 13 13.967 1.685 0.448 0.814 1.000 0.667 CA 1.257 G: 16 16.940 1.747 0.186 0.896 1.000 1.000 CB 1.512 H: 18 16.568 2.021 0.239 0.734 0.882 0.647 CB 1.474 16 residues pruned to eliminate duplicates I: 10 12.345 1.914 0.185 0.863 1.000 0.889 CA 1.331 J: 14 13.647 1.902 0.622 0.788 1.000 0.385 CB 0.953 K: 38 30.383 1.895 0.591 0.832 0.973 0.676 CA 1.279 35 residues pruned to eliminate duplicates L: 10 15.886 1.918 0.927 0.860 1.000 0.222 CB 1.054 11 residues pruned to eliminate duplicates M: 15 22.002 2.166 0.419 0.858 0.929 0.857 CB 1.518 17 residues pruned to eliminate duplicates N: 10 11.061 1.904 0.439 0.786 1.000 0.667 CB 1.046 10 residues pruned to eliminate duplicates O: 9 12.331 1.970 0.863 0.437 0.750 0.500 N 1.691 P: 25 22.690 2.002 0.371 0.894 0.917 0.792 CB 1.320 25 residues pruned to eliminate duplicates Q: 9 7.272 1.834 0.187 0.884 1.000 0.875 CA 0.854 R: 7 5.346 1.777 0.116 0.537 0.833 0.667 N 1.272 S: 10 15.157 1.993 0.677 0.796 0.889 0.556 CB 1.312 10 residues pruned to eliminate duplicates T: 15 31.850 2.110 1.153 0.902 1.000 0.786 CA 1.337 15 residues pruned to eliminate duplicates U: 6 4.068 1.636 0.075 0.478 1.000 1.000 O 1.058 7 residues pruned to eliminate duplicates V: 12 6.699 1.808 0.432 0.302 0.727 0.455 CB 1.337 9 residues pruned to eliminate duplicates W: 21 28.637 2.102 0.722 0.907 1.000 0.850 CA 1.258 25 residues pruned to eliminate duplicates X: 21 25.866 2.059 0.443 0.899 0.950 0.850 CA 1.465 20 residues pruned to eliminate duplicates Y: 17 18.386 2.129 0.409 0.785 0.812 0.562 CB 1.467 17 residues pruned to eliminate duplicates Z: 17 16.286 1.699 0.477 0.895 0.938 0.812 CB 1.240 15 residues pruned to eliminate duplicates Z: 11 10.739 1.921 0.251 0.851 0.900 0.600 CA 1.162 11 residues pruned to eliminate duplicates Z: 11 24.907 2.066 1.028 0.855 1.000 0.600 CA 1.388 11 residues pruned to eliminate duplicates Z: 9 10.440 1.861 0.299 0.648 0.875 0.625 CB 1.520 Z: 10 12.210 1.923 0.514 0.881 0.889 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 16 16.292 1.705 0.486 0.850 0.933 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 13 28.270 2.145 0.766 0.892 1.000 0.583 CA 1.548 16 residues pruned to eliminate duplicates Z: 17 20.264 2.082 0.387 0.831 0.938 0.750 CB 1.406 17 residues pruned to eliminate duplicates Z: 7 5.246 1.639 0.259 0.468 0.833 0.500 O 1.287 Z: 16 11.208 1.895 0.405 0.375 1.000 0.600 CA 1.241 4 residues pruned to eliminate duplicates Z: 33 30.937 2.012 0.592 0.889 0.938 0.719 CA 1.311 31 residues pruned to eliminate duplicates Z: 9 7.105 1.993 -0.081 0.888 1.000 1.000 CB 0.988 9 residues pruned to eliminate duplicates Z: 19 11.962 1.946 0.342 0.436 0.889 0.333 CB 1.298 19 residues pruned to eliminate duplicates Z: 17 21.693 1.984 0.836 0.864 0.875 0.500 CA 1.248 17 residues pruned to eliminate duplicates Z: 9 9.991 2.013 0.110 0.880 0.875 0.625 CA 1.310 7 residues pruned to eliminate duplicates Z: 27 30.871 2.017 0.530 0.917 1.000 0.846 CA 1.385 26 residues pruned to eliminate duplicates Z: 9 11.868 2.003 0.735 0.847 0.875 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 24 23.913 2.016 0.415 0.617 1.000 0.696 CB 1.566 Z: 9 14.731 1.992 0.442 0.598 1.000 0.750 CA 1.652 12 residues pruned to eliminate duplicates Z: 15 11.463 2.038 0.361 0.376 0.929 0.571 CA 1.359 15 residues pruned to eliminate duplicates Z: 14 10.197 1.775 0.432 0.641 0.846 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 7 7.238 2.035 0.853 0.689 0.667 0.500 CB 0.988 Z: 11 10.178 1.699 0.457 0.782 1.000 0.300 CB 1.014 Z: 10 13.011 2.069 0.273 0.899 0.778 0.667 CB 1.513 10 residues pruned to eliminate duplicates Z: 13 14.217 1.553 0.639 0.883 1.000 0.750 CB 1.165 13 residues pruned to eliminate duplicates Z: 11 9.017 1.793 0.452 0.510 0.800 0.600 N 1.355 6 residues pruned to eliminate duplicates Z: 12 16.791 1.919 0.325 0.917 1.000 0.545 CB 1.406 7 residues pruned to eliminate duplicates Z: 13 20.480 1.951 0.932 0.772 1.000 0.583 CB 1.233 12 residues pruned to eliminate duplicates Z: 15 20.320 2.186 0.164 0.866 1.000 0.786 CB 1.562 15 residues pruned to eliminate duplicates Z: 8 10.496 2.003 0.227 0.632 1.000 0.857 CA 1.425 Z: 21 31.658 2.004 1.020 0.876 0.950 0.500 CA 1.338 21 residues pruned to eliminate duplicates Z: 8 9.892 2.153 0.324 0.858 0.714 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 10 13.978 1.922 0.289 0.891 1.000 0.889 CA 1.353 10 residues pruned to eliminate duplicates Z: 9 5.346 1.969 0.171 0.381 0.750 0.500 CB 1.241 Z: 8 7.934 2.134 0.116 0.500 0.857 0.714 CB 1.469 9 residues pruned to eliminate duplicates Z: 11 7.305 1.533 0.417 0.683 0.800 0.500 CB 1.125 Z: 16 6.743 1.615 0.072 0.654 0.933 0.600 N 0.934 Z: 11 15.538 1.965 0.424 0.839 0.900 0.500 CA 1.458 11 residues pruned to eliminate duplicates Z: 19 18.258 1.951 0.225 0.813 1.000 0.833 CB 1.371 19 residues pruned to eliminate duplicates Z: 18 30.165 2.002 0.992 0.905 1.000 0.529 CA 1.306 18 residues pruned to eliminate duplicates Z: 9 15.002 1.984 0.581 0.780 0.875 0.875 CA 1.509 8 residues pruned to eliminate duplicates Z: 7 6.265 1.696 0.766 0.793 0.833 0.333 N 0.793 7 residues pruned to eliminate duplicates Z: 12 12.502 1.779 0.479 0.796 0.909 0.636 CB 1.216 13 residues pruned to eliminate duplicates Z: 18 16.152 2.051 0.309 0.732 0.941 0.588 CB 1.259 18 residues pruned to eliminate duplicates Z: 10 9.298 1.818 0.329 0.705 1.000 0.778 N 1.065 Z: 7 4.822 1.795 0.236 0.592 1.000 0.833 CB 0.813 Z: 23 16.928 1.929 0.307 0.591 0.909 0.773 CB 1.443 23 residues pruned to eliminate duplicates Z: 13 17.522 1.942 0.381 0.897 0.917 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 8 7.642 1.913 0.271 0.737 0.857 0.857 CA 1.121 9 residues pruned to eliminate duplicates Z: 19 16.499 2.090 0.244 0.589 0.944 0.778 CB 1.454 19 residues pruned to eliminate duplicates Z: 10 7.839 1.893 -0.044 0.765 1.000 0.667 N 1.141 10 residues pruned to eliminate duplicates Z: 15 18.075 1.867 0.603 0.798 1.000 0.714 CA 1.243 15 residues pruned to eliminate duplicates Z: 7 7.078 1.660 0.308 0.809 1.000 0.833 CB 1.016 Z: 20 19.631 2.171 0.131 0.661 0.947 0.737 CB 1.668 20 residues pruned to eliminate duplicates Z: 14 17.165 1.821 0.449 0.901 0.923 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 6 8.081 1.868 0.216 0.842 1.000 0.800 N 1.185 6 residues pruned to eliminate duplicates Z: 13 11.160 1.980 0.095 0.785 0.917 0.500 CA 1.262 7 residues pruned to eliminate duplicates Z: 13 16.046 1.870 0.404 0.891 1.000 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 8 3.860 1.738 0.354 0.422 0.857 0.571 CB 0.785 8 residues pruned to eliminate duplicates Z: 45 48.683 2.025 0.888 0.908 0.977 0.659 CA 1.395 46 residues pruned to eliminate duplicates Z: 6 5.966 1.757 0.421 0.608 0.800 0.600 N 1.206 Z: 21 11.438 1.802 0.086 0.513 0.850 0.650 CB 1.518 9 residues pruned to eliminate duplicates Z: 12 8.280 1.622 0.381 0.484 0.909 0.727 N 1.246 Z: 16 13.864 1.720 0.345 0.816 0.933 0.600 CB 1.260 16 residues pruned to eliminate duplicates Z: 9 3.689 1.412 0.335 0.481 0.750 0.625 CA 0.940 Z: 10 9.686 1.933 0.301 0.792 1.000 0.889 CB 0.994 10 residues pruned to eliminate duplicates Z: 41 22.428 1.886 0.392 0.554 0.900 0.675 CB 1.425 41 residues pruned to eliminate duplicates Z: 7 6.150 1.900 0.419 0.479 0.833 0.500 CB 1.142 8 residues pruned to eliminate duplicates Z: 15 16.160 1.926 0.629 0.761 0.929 0.357 CA 1.176 13 residues pruned to eliminate duplicates Z: 10 3.903 1.679 0.288 0.320 0.667 0.222 CB 1.100 Z: 12 12.320 1.740 0.615 0.594 0.909 0.455 CB 1.329 Z: 7 7.874 1.873 0.346 0.760 1.000 1.000 CA 1.012 7 residues pruned to eliminate duplicates Z: 29 23.039 2.017 0.267 0.649 0.964 0.786 CA 1.538 29 residues pruned to eliminate duplicates Z: 24 30.094 2.057 0.559 0.906 0.957 0.783 CA 1.455 23 residues pruned to eliminate duplicates Z: 10 6.633 1.679 0.242 0.634 1.000 0.667 CB 0.935 10 residues pruned to eliminate duplicates Z: 9 8.519 1.910 0.358 0.659 0.750 0.750 CA 1.337 9 residues pruned to eliminate duplicates Z: 11 11.948 1.944 0.362 0.834 0.900 0.400 CB 1.188 11 residues pruned to eliminate duplicates Z: 6 4.165 1.434 0.317 0.584 0.800 0.400 N 1.137 Z: 13 8.962 1.719 0.358 0.472 0.917 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 7 6.579 1.885 0.309 0.608 0.833 0.667 CB 1.179 7 residues pruned to eliminate duplicates Z: 11 9.144 1.759 0.579 0.774 0.700 0.500 CB 1.167 13 residues pruned to eliminate duplicates Z: 38 42.717 2.057 0.870 0.878 0.973 0.541 CA 1.362 38 residues pruned to eliminate duplicates Z: 15 9.139 1.701 0.330 0.382 1.000 0.571 N 1.225 15 residues pruned to eliminate duplicates Z: 14 9.648 1.768 0.165 0.770 0.923 0.769 CB 1.108 14 residues pruned to eliminate duplicates Z: 13 10.898 2.008 0.464 0.752 0.833 0.667 CB 1.026 13 residues pruned to eliminate duplicates Z: 11 7.709 1.653 0.476 0.491 0.900 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 7.270 1.829 0.234 0.870 0.875 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 13 11.806 1.909 0.272 0.825 0.917 0.750 CA 1.155 13 residues pruned to eliminate duplicates Z: 11 3.762 1.611 0.207 0.450 0.700 0.500 CB 0.921 Z: 20 17.453 2.105 0.327 0.586 0.947 0.684 CB 1.392 20 residues pruned to eliminate duplicates Z: 12 14.389 1.857 0.589 0.832 0.909 0.818 CA 1.214 11 residues pruned to eliminate duplicates Z: 11 14.193 1.957 0.249 0.915 0.900 0.900 CB 1.442 11 residues pruned to eliminate duplicates Z: 11 8.832 1.836 0.092 0.715 0.900 0.600 CB 1.274 11 residues pruned to eliminate duplicates Z: 14 14.377 1.844 0.326 0.859 0.923 0.538 N 1.301 14 residues pruned to eliminate duplicates Z: 8 7.350 1.815 0.415 0.523 0.857 0.571 CB 1.234 Z: 16 13.970 1.729 0.789 0.836 0.867 0.600 CB 1.008 16 residues pruned to eliminate duplicates Z: 18 6.770 1.699 0.377 0.428 0.824 0.471 CB 0.918 11 residues pruned to eliminate duplicates Z: 18 19.443 1.638 0.755 0.918 1.000 0.824 CB 1.157 17 residues pruned to eliminate duplicates Z: 33 28.068 1.928 0.865 0.594 0.906 0.469 CB 1.392 47 residues pruned to eliminate duplicates Z: 7 3.984 1.466 0.236 0.534 1.000 0.667 CA 0.868 Z: 12 9.799 1.594 0.486 0.795 0.909 0.545 CA 1.059 Z: 7 3.902 1.824 -0.075 0.565 0.667 0.500 N 1.330 Z: 8 10.967 1.758 0.401 0.871 1.000 0.857 CA 1.228 8 residues pruned to eliminate duplicates Z: 46 41.305 1.987 0.869 0.881 0.889 0.600 CB 1.350 46 residues pruned to eliminate duplicates 6 1.954 1.824 -0.433 0.790 1.000 1.000 CB 0.655 ? Z: 6 4.015 1.957 -0.441 0.842 1.000 1.000 CB 1.223 Z: 19 15.779 1.910 0.291 0.854 0.944 0.722 CA 1.180 19 residues pruned to eliminate duplicates Z: 7 7.896 1.658 0.569 0.446 1.000 0.333 N 1.310 6 residues pruned to eliminate duplicates Z: 16 17.928 2.022 0.477 0.768 0.933 0.600 CA 1.310 16 residues pruned to eliminate duplicates Z: 10 5.470 1.505 0.254 0.451 1.000 0.556 N 1.016 Z: 8 11.055 2.009 0.197 0.877 1.000 1.000 CA 1.261 8 residues pruned to eliminate duplicates Z: 19 30.071 2.080 0.884 0.833 0.944 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 6 2.892 1.667 0.125 0.661 0.800 0.800 CB 0.742 Z: 7 4.981 1.852 -0.196 0.542 1.000 0.667 N 1.310 7 residues pruned to eliminate duplicates Z: 15 17.667 1.811 0.635 0.844 1.000 0.643 CA 1.186 8 residues pruned to eliminate duplicates Z: 6 2.741 1.556 0.410 0.342 0.800 0.400 CB 0.830 Z: 6 4.846 1.593 0.326 0.645 0.800 0.800 N 1.119 6 residues pruned to eliminate duplicates Z: 16 14.420 1.772 0.561 0.892 1.000 0.867 CA 0.967 15 residues pruned to eliminate duplicates Z: 10 7.930 1.971 0.196 0.607 0.778 0.778 CA 1.302 10 residues pruned to eliminate duplicates Z: 8 6.800 1.690 0.506 0.840 0.714 0.714 CA 1.055 Z: 19 13.430 1.854 0.330 0.567 1.000 0.778 CA 1.204 19 residues pruned to eliminate duplicates Z: 6 4.672 1.574 0.094 0.696 1.000 0.800 C 1.015 Z: 8 4.607 1.525 -0.038 0.817 1.000 0.857 N 0.901 8 residues pruned to eliminate duplicates 6 1.522 1.505 -0.164 0.532 0.600 0.400 C 0.874 ? Z: 7 8.410 1.749 0.448 0.821 1.000 0.833 N 1.026 7 residues pruned to eliminate duplicates Z: 26 30.555 1.922 0.804 0.906 0.960 0.760 CA 1.305 26 residues pruned to eliminate duplicates Z: 30 25.016 1.892 0.396 0.708 1.000 0.793 CB 1.456 30 residues pruned to eliminate duplicates Z: 8 7.474 2.059 0.220 0.495 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 23 17.424 1.865 0.512 0.637 0.864 0.500 CB 1.341 23 residues pruned to eliminate duplicates Z: 9 6.308 1.758 0.194 0.784 0.750 0.750 CA 1.104 9 residues pruned to eliminate duplicates Z: 9 2.860 1.650 0.458 0.296 0.750 0.500 CB 0.704 Z: 7 2.413 1.267 0.112 0.576 0.833 0.500 CB 0.780 Z: 6 6.249 1.643 0.652 0.693 0.800 0.800 CB 1.079 6 residues pruned to eliminate duplicates Z: 14 16.096 1.871 0.511 0.824 0.923 0.615 N 1.293 14 residues pruned to eliminate duplicates Z: 18 22.561 2.079 0.426 0.785 1.000 0.647 CB 1.436 18 residues pruned to eliminate duplicates Z: 21 24.656 2.089 0.361 0.861 1.000 0.800 CA 1.425 21 residues pruned to eliminate duplicates Z: 9 8.155 1.706 0.404 0.725 0.750 0.625 CB 1.310 11 residues pruned to eliminate duplicates Z: 14 15.716 1.729 0.746 0.875 0.923 0.846 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 10.802 1.745 0.537 0.722 1.000 0.833 CB 1.346 8 residues pruned to eliminate duplicates Z: 7 6.829 1.688 0.286 0.768 0.833 0.833 CA 1.216 8 residues pruned to eliminate duplicates Z: 26 23.078 1.893 0.559 0.623 0.960 0.520 CA 1.451 26 residues pruned to eliminate duplicates Z: 8 4.776 2.069 -0.336 0.488 1.000 0.714 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 6.919 1.840 0.271 0.728 0.857 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 10 13.179 1.933 0.538 0.807 0.889 0.444 CA 1.272 10 residues pruned to eliminate duplicates Z: 23 10.088 1.653 0.322 0.353 0.864 0.545 CB 1.336 15 residues pruned to eliminate duplicates Z: 9 10.700 1.788 0.384 0.769 1.000 0.750 CB 1.205 Z: 11 4.007 1.368 0.449 0.228 0.900 0.500 CB 0.975 Z: 15 6.408 1.506 0.551 0.449 0.786 0.571 CB 0.984 Z: 37 34.471 1.907 0.890 0.864 0.917 0.611 CB 1.274 37 residues pruned to eliminate duplicates Z: 11 22.062 2.136 0.693 0.725 1.000 1.000 CA 1.575 11 residues pruned to eliminate duplicates Z: 30 22.159 1.880 0.385 0.615 0.931 0.690 N 1.522 30 residues pruned to eliminate duplicates Z: 9 6.618 1.697 0.332 0.611 1.000 0.750 CB 0.932 Z: 7 4.930 1.492 0.309 0.583 0.833 0.500 N 1.143 Z: 17 12.957 2.076 0.138 0.490 0.938 0.688 N 1.476 17 residues pruned to eliminate duplicates Z: 13 5.365 1.579 0.294 0.351 0.833 0.583 CB 1.069 Z: 9 7.546 1.585 0.417 0.603 0.875 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 7 8.128 1.585 0.981 0.786 0.833 0.833 CA 0.986 Z: 14 18.224 1.927 0.572 0.781 1.000 0.692 CA 1.303 14 residues pruned to eliminate duplicates Z: 12 14.948 1.780 0.376 0.833 1.000 0.636 CA 1.381 10 residues pruned to eliminate duplicates Z: 7 4.513 1.588 0.063 0.795 1.000 0.833 CB 0.843 7 residues pruned to eliminate duplicates Z: 15 19.817 2.131 0.428 0.741 0.857 0.643 CA 1.636 15 residues pruned to eliminate duplicates Z: 14 10.989 1.721 0.639 0.443 0.923 0.615 CA 1.242 14 residues pruned to eliminate duplicates 7 1.381 1.463 0.307 0.248 0.500 0.333 N 0.788 ? Z: 9 8.360 1.559 0.589 0.532 1.000 0.750 N 1.156 Z: 11 4.275 1.657 0.238 0.233 0.800 0.500 CA 1.123 11 residues pruned to eliminate duplicates Z: 9 12.599 1.809 0.649 0.860 0.875 0.875 N 1.255 9 residues pruned to eliminate duplicates Z: 8 4.809 1.937 -0.327 0.646 1.000 0.429 CB 1.217 8 residues pruned to eliminate duplicates Z: 11 6.871 1.548 0.336 0.811 0.800 0.600 CB 1.002 7 residues pruned to eliminate duplicates Z: 7 2.596 1.338 0.527 0.249 1.000 0.500 CB 0.693 Z: 8 6.515 1.604 0.515 0.420 0.857 0.429 N 1.285 8 residues pruned to eliminate duplicates Z: 7 4.858 1.621 0.541 0.369 0.833 0.667 CB 1.096 Z: 31 19.207 1.928 0.173 0.559 1.000 0.767 CB 1.465 31 residues pruned to eliminate duplicates Z: 15 5.870 1.674 -0.188 0.649 0.929 0.714 CB 1.081 17 residues pruned to eliminate duplicates Z: 9 5.635 1.847 0.152 0.481 0.875 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 10 4.738 1.583 0.236 0.472 1.000 0.778 CA 0.831 Z: 9 9.616 1.638 0.967 0.602 0.875 0.750 N 1.095 9 residues pruned to eliminate duplicates Z: 10 7.923 1.513 0.381 0.897 1.000 0.778 CA 0.904 Z: 7 4.086 1.621 -0.164 0.825 1.000 0.833 CA 0.929 7 residues pruned to eliminate duplicates Z: 7 2.552 1.204 0.477 0.374 0.833 0.833 CB 0.804 Z: 35 28.101 1.872 0.789 0.863 0.941 0.676 CB 1.122 35 residues pruned to eliminate duplicates Z: 10 7.144 1.690 0.491 0.621 0.889 0.556 CB 0.948 10 residues pruned to eliminate duplicates Z: 15 13.388 1.731 0.349 0.832 0.929 0.643 CB 1.239 15 residues pruned to eliminate duplicates Z: 10 4.308 1.463 0.151 0.522 0.778 0.556 CB 1.072 Z: 11 15.226 1.993 0.359 0.893 1.000 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 15 4.920 1.444 0.076 0.428 0.714 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 9 8.414 1.834 0.460 0.842 1.000 0.625 CA 0.828 9 residues pruned to eliminate duplicates Z: 9 5.670 1.671 0.325 0.384 0.750 0.500 CB 1.365 Z: 11 6.771 1.615 0.331 0.595 0.800 0.700 N 1.137 11 residues pruned to eliminate duplicates Z: 17 13.040 1.645 0.294 0.877 0.938 0.625 CB 1.186 15 residues pruned to eliminate duplicates Z: 16 15.282 2.035 0.396 0.535 0.933 0.667 CA 1.438 16 residues pruned to eliminate duplicates Z: 8 4.448 1.662 0.246 0.481 0.857 0.429 CA 0.966 Z: 9 10.439 2.107 0.040 0.777 0.875 0.500 CB 1.508 9 residues pruned to eliminate duplicates Z: 14 19.998 2.133 0.404 0.862 0.923 0.769 CA 1.473 14 residues pruned to eliminate duplicates Z: 15 12.511 1.717 0.517 0.603 0.929 0.643 N 1.253 15 residues pruned to eliminate duplicates Z: 19 5.546 1.516 0.451 0.284 0.889 0.333 CB 0.853 10 residues pruned to eliminate duplicates Z: 15 13.593 1.796 0.712 0.845 0.786 0.500 CB 1.118 15 residues pruned to eliminate duplicates Z: 7 4.747 1.290 0.677 0.463 1.000 0.333 C 0.931 Z: 11 10.420 1.759 0.362 0.722 0.900 0.400 CA 1.251 11 residues pruned to eliminate duplicates Z: 10 10.872 1.669 0.746 0.667 0.889 0.667 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 6.854 1.481 0.450 0.590 0.778 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 26 30.545 1.960 0.798 0.875 0.960 0.760 CA 1.313 26 residues pruned to eliminate duplicates Z: 6 6.673 1.527 0.359 0.623 1.000 0.800 CB 1.281 Z: 9 9.000 1.729 0.321 0.790 1.000 0.625 N 1.080 9 residues pruned to eliminate duplicates Z: 13 4.659 1.525 0.219 0.311 0.833 0.333 CB 1.071 11 residues pruned to eliminate duplicates Z: 12 5.833 1.585 0.472 0.524 0.818 0.455 N 0.900 12 residues pruned to eliminate duplicates Z: 11 4.363 1.398 0.835 0.212 0.800 0.400 CB 0.944 Z: 13 6.701 1.558 0.399 0.398 0.833 0.500 CB 1.186 Z: 16 15.067 1.808 0.675 0.872 0.867 0.667 CA 1.080 16 residues pruned to eliminate duplicates 6 1.686 1.354 0.152 0.358 0.600 0.400 CA 0.939 ? Z: 12 20.122 1.903 0.651 0.907 0.909 0.545 CB 1.510 12 residues pruned to eliminate duplicates Z: 39 32.414 1.974 0.696 0.882 0.921 0.658 CA 1.234 39 residues pruned to eliminate duplicates Z: 11 8.760 1.610 0.524 0.604 0.800 0.700 N 1.277 11 residues pruned to eliminate duplicates Z: 35 35.573 1.978 0.800 0.901 0.912 0.588 CB 1.341 35 residues pruned to eliminate duplicates Z: 8 2.151 1.462 0.042 0.304 0.714 0.286 CB 0.929 Z: 9 3.171 1.540 0.101 0.376 0.750 0.625 CA 1.007 9 residues pruned to eliminate duplicates Z: 7 5.931 1.523 0.211 0.892 1.000 0.833 CB 0.943 9 residues pruned to eliminate duplicates Z: 10 6.525 1.744 0.319 0.353 0.889 0.222 N 1.247 5 residues pruned to eliminate duplicates Z: 8 8.047 1.622 0.437 0.686 1.000 0.714 CB 1.100 Z: 24 21.342 2.016 0.553 0.543 0.957 0.565 CA 1.424 24 residues pruned to eliminate duplicates Z: 9 13.716 1.859 0.617 0.788 1.000 0.500 CA 1.253 9 residues pruned to eliminate duplicates Z: 13 10.125 1.831 0.757 0.661 0.833 0.417 CB 0.940 13 residues pruned to eliminate duplicates Z: 9 7.536 1.615 0.106 0.848 1.000 0.875 CB 1.106 9 residues pruned to eliminate duplicates Z: 6 5.156 1.946 -0.154 0.799 1.000 0.800 CB 1.078 6 residues pruned to eliminate duplicates Z: 10 17.185 1.921 0.850 0.906 1.000 0.778 CB 1.147 10 residues pruned to eliminate duplicates Z: 22 15.601 2.057 0.428 0.539 0.810 0.714 CB 1.378 22 residues pruned to eliminate duplicates Z: 8 3.548 1.249 0.663 0.463 0.857 0.429 CB 0.782 Z: 13 8.253 1.692 0.255 0.830 0.917 0.750 CB 0.919 13 residues pruned to eliminate duplicates Z: 10 10.217 1.787 0.449 0.635 0.889 0.556 CA 1.304 10 residues pruned to eliminate duplicates Z: 8 3.926 1.637 0.611 0.371 0.571 0.429 CA 1.131 6 1.833 1.502 0.455 0.276 0.800 0.600 N 0.605 ? Z: 7 4.556 1.543 0.615 0.801 0.833 0.833 CB 0.689 Z: 11 2.918 1.291 0.326 0.232 0.900 0.400 N 0.818 Z: 24 19.439 1.872 0.615 0.567 0.913 0.652 N 1.376 24 residues pruned to eliminate duplicates Z: 8 5.373 1.652 0.322 0.565 0.857 0.714 CB 1.019 15 residues pruned to eliminate duplicates Z: 12 6.755 1.699 -0.075 0.735 1.000 0.636 N 1.049 12 residues pruned to eliminate duplicates Z: 31 21.644 1.964 0.471 0.640 0.900 0.600 CB 1.333 33 residues pruned to eliminate duplicates Z: 11 10.778 1.912 0.304 0.818 0.900 0.700 CB 1.152 11 residues pruned to eliminate duplicates Z: 6 3.489 1.683 -0.064 0.475 0.800 0.200 CA 1.269 6 residues pruned to eliminate duplicates Z: 6 5.480 1.534 0.276 0.861 1.000 1.000 CB 0.920 6 residues pruned to eliminate duplicates Z: 10 8.246 1.610 0.413 0.698 0.889 0.667 N 1.134 10 residues pruned to eliminate duplicates Z: 10 8.778 1.647 0.523 0.765 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 13 12.694 1.797 0.075 0.917 1.000 0.917 CB 1.338 13 residues pruned to eliminate duplicates Z: 18 20.324 2.045 0.463 0.741 0.882 0.529 CB 1.505 18 residues pruned to eliminate duplicates Z: 12 6.603 1.809 -0.002 0.567 0.909 0.636 CB 1.138 12 residues pruned to eliminate duplicates Z: 16 13.507 1.913 0.546 0.673 0.800 0.467 CB 1.257 16 residues pruned to eliminate duplicates Z: 9 11.932 1.687 0.758 0.648 1.000 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 10.375 1.531 0.825 0.878 0.889 0.667 CA 1.010 10 residues pruned to eliminate duplicates 8 1.994 1.440 0.302 0.330 0.571 0.429 CA 0.848 ? Z: 9 2.647 1.408 0.124 0.428 0.875 0.375 CB 0.728 Z: 24 25.261 2.078 0.554 0.600 1.000 0.696 CB 1.484 29 residues pruned to eliminate duplicates Z: 9 8.641 1.580 0.647 0.862 0.875 0.375 CA 0.986 7 residues pruned to eliminate duplicates Z: 6 5.416 1.726 0.413 0.529 0.800 0.600 N 1.207 8 residues pruned to eliminate duplicates Z: 11 10.860 2.018 0.407 0.723 0.900 0.600 CB 1.099 11 residues pruned to eliminate duplicates 6 1.595 1.572 0.366 0.298 0.600 0.600 CB 0.694 ? Z: 21 17.591 1.995 0.581 0.679 0.850 0.600 CB 1.244 21 residues pruned to eliminate duplicates Z: 14 6.398 1.845 0.191 0.338 0.923 0.615 CA 1.044 14 residues pruned to eliminate duplicates Z: 7 7.067 1.594 0.730 0.533 0.833 0.667 CB 1.215 Z: 10 5.929 1.619 0.241 0.362 0.889 0.333 N 1.284 Z: 7 3.512 1.347 1.061 0.250 0.667 0.500 CB 1.033 Using tripeptides from previous cycle as seeds Z: 13 9.894 1.715 0.467 0.793 0.917 0.417 CB 0.957 13 residues pruned to eliminate duplicates Z: 10 14.025 1.948 0.538 0.871 1.000 0.444 CB 1.138 10 residues pruned to eliminate duplicates Z: 9 11.107 1.987 0.683 0.774 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 12 11.073 1.897 0.438 0.651 0.909 0.364 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 12.364 1.850 0.521 0.828 0.909 0.364 CB 1.097 12 residues pruned to eliminate duplicates Z: 10 16.473 1.991 0.594 0.900 1.000 0.444 CB 1.236 10 residues pruned to eliminate duplicates Z: 21 16.706 1.841 0.549 0.665 0.950 0.500 CB 1.184 33 residues pruned to eliminate duplicates Z: 8 12.570 1.991 0.387 0.813 1.000 0.857 CA 1.310 8 residues pruned to eliminate duplicates Z: 6 3.236 1.571 0.013 0.199 1.000 0.400 CB 1.301 Z: 6 3.175 1.377 0.638 0.649 1.000 1.000 N 0.548 6 residues pruned to eliminate duplicates Z: 9 8.907 2.065 0.302 0.364 0.875 0.250 CB 1.548 9 residues pruned to eliminate duplicates Z: 10 9.765 2.029 0.322 0.316 0.889 0.556 N 1.673 10 residues pruned to eliminate duplicates Z: 6 6.445 1.600 0.631 0.453 1.000 0.400 N 1.159 6 residues pruned to eliminate duplicates Z: 8 10.103 1.838 0.442 0.704 0.857 0.714 CA 1.396 8 residues pruned to eliminate duplicates Z: 17 8.850 1.722 0.512 0.437 0.875 0.500 N 1.036 17 residues pruned to eliminate duplicates Z: 11 7.798 1.758 0.401 0.487 0.800 0.600 N 1.268 11 residues pruned to eliminate duplicates Z: 16 8.052 1.694 0.617 0.441 0.733 0.533 N 1.100 16 residues pruned to eliminate duplicates Z: 13 8.291 1.588 0.340 0.461 0.917 0.667 CB 1.277 13 residues pruned to eliminate duplicates Z: 8 10.757 1.839 0.305 0.624 1.000 0.714 CA 1.506 8 residues pruned to eliminate duplicates Z: 12 9.416 1.709 0.343 0.503 0.909 0.727 CB 1.357 12 residues pruned to eliminate duplicates Z: 12 8.735 1.669 0.319 0.506 0.909 0.545 N 1.308 12 residues pruned to eliminate duplicates Z: 13 9.863 1.719 0.430 0.456 0.917 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 15 6.745 1.670 0.242 0.296 0.857 0.571 N 1.273 10 residues pruned to eliminate duplicates Z: 7 5.931 1.796 0.191 0.450 1.000 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 3.435 1.694 0.067 0.430 0.800 0.600 CA 1.142 6 residues pruned to eliminate duplicates Z: 28 23.357 2.016 0.245 0.661 0.963 0.778 CA 1.601 28 residues pruned to eliminate duplicates Z: 21 14.457 2.020 0.213 0.409 0.950 0.800 CA 1.527 20 residues pruned to eliminate duplicates Z: 6 5.035 1.622 0.414 0.433 1.000 0.600 CA 1.052 6 residues pruned to eliminate duplicates Z: 31 21.186 1.942 0.319 0.572 0.967 0.733 CA 1.456 31 residues pruned to eliminate duplicates Z: 6 4.559 1.599 0.463 0.399 0.800 0.400 CA 1.212 6 residues pruned to eliminate duplicates Z: 29 23.425 1.957 0.322 0.664 0.964 0.786 CA 1.525 29 residues pruned to eliminate duplicates Z: 31 24.550 1.946 0.342 0.641 1.000 0.733 N 1.505 31 residues pruned to eliminate duplicates Z: 11 14.944 1.888 0.338 0.869 1.000 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 30 26.012 1.962 0.437 0.673 0.966 0.724 N 1.513 29 residues pruned to eliminate duplicates Z: 13 19.014 1.828 0.566 0.907 1.000 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 13 18.761 1.882 0.394 0.902 1.000 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 30 22.465 2.007 0.333 0.640 0.931 0.655 N 1.469 30 residues pruned to eliminate duplicates Z: 30 22.944 2.008 0.236 0.657 0.966 0.586 N 1.536 30 residues pruned to eliminate duplicates Z: 30 24.633 2.008 0.323 0.628 1.000 0.655 N 1.525 30 residues pruned to eliminate duplicates Z: 29 27.362 2.028 0.355 0.674 1.000 0.679 N 1.602 29 residues pruned to eliminate duplicates Z: 31 21.876 1.918 0.373 0.616 0.933 0.667 N 1.456 31 residues pruned to eliminate duplicates Z: 31 28.246 1.979 0.499 0.639 1.000 0.700 N 1.526 30 residues pruned to eliminate duplicates Z: 11 11.245 1.495 0.678 0.791 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 8 8.298 1.739 0.348 0.493 0.857 0.429 CA 1.571 8 residues pruned to eliminate duplicates Z: 7 6.310 1.973 0.321 0.506 0.667 0.500 N 1.474 7 residues pruned to eliminate duplicates Z: 19 10.110 1.754 0.478 0.401 0.944 0.389 CB 1.080 19 residues pruned to eliminate duplicates Z: 7 6.439 1.948 0.342 0.582 0.833 0.500 N 1.114 7 residues pruned to eliminate duplicates Z: 18 12.123 1.864 0.491 0.439 0.882 0.588 CA 1.277 18 residues pruned to eliminate duplicates Z: 19 12.216 1.761 0.442 0.568 0.778 0.667 N 1.366 24 residues pruned to eliminate duplicates Z: 11 9.287 1.776 0.566 0.443 0.900 0.400 N 1.244 11 residues pruned to eliminate duplicates Z: 16 13.537 1.794 0.396 0.546 0.933 0.400 N 1.430 16 residues pruned to eliminate duplicates Z: 28 14.279 1.737 0.277 0.553 0.889 0.593 CB 1.323 32 residues pruned to eliminate duplicates Z: 6 2.033 1.345 -0.090 0.365 1.000 0.800 CA 0.858 6 residues pruned to eliminate duplicates Z: 15 10.691 1.725 0.274 0.606 0.929 0.214 N 1.266 15 residues pruned to eliminate duplicates Z: 17 12.438 1.770 0.324 0.598 0.938 0.688 N 1.290 17 residues pruned to eliminate duplicates Z: 19 11.435 1.779 0.363 0.453 0.944 0.444 CA 1.234 19 residues pruned to eliminate duplicates Z: 22 11.262 1.770 0.467 0.385 0.905 0.524 CA 1.183 22 residues pruned to eliminate duplicates Z: 19 14.901 1.858 0.627 0.471 0.889 0.500 CA 1.346 19 residues pruned to eliminate duplicates Z: 9 3.785 1.717 0.314 0.150 0.750 0.125 CA 1.217 9 residues pruned to eliminate duplicates 7 1.462 1.517 0.196 0.083 0.667 0.167 CA 0.846 ? Z: 21 11.128 1.739 0.448 0.465 0.850 0.350 CB 1.205 21 residues pruned to eliminate duplicates Z: 12 5.821 1.654 0.363 0.268 0.818 0.182 CA 1.239 12 residues pruned to eliminate duplicates Z: 7 5.033 1.595 0.211 0.477 1.000 0.500 CA 1.089 Z: 6 3.642 1.665 0.030 0.431 0.800 0.400 CA 1.276 6 residues pruned to eliminate duplicates Z: 8 6.093 1.617 0.342 0.601 0.857 0.286 CA 1.124 14 residues pruned to eliminate duplicates Z: 10 12.037 1.676 0.732 0.779 1.000 0.333 CA 1.080 12 residues pruned to eliminate duplicates Z: 12 9.506 1.673 0.546 0.706 0.818 0.364 CA 1.123 12 residues pruned to eliminate duplicates Z: 8 4.755 1.661 0.230 0.778 0.714 0.286 CA 0.964 8 residues pruned to eliminate duplicates Z: 13 7.320 1.531 0.570 0.656 0.750 0.417 CA 1.013 13 residues pruned to eliminate duplicates Z: 11 4.594 1.496 0.951 0.498 0.800 0.500 CB 0.624 8 residues pruned to eliminate duplicates Z: 13 5.956 1.511 0.550 0.707 0.750 0.333 CA 0.811 14 residues pruned to eliminate duplicates Z: 7 5.440 1.446 0.451 0.691 1.000 0.667 CB 0.889 7 residues pruned to eliminate duplicates Z: 32 15.697 1.904 0.467 0.394 0.871 0.323 CB 1.295 33 residues pruned to eliminate duplicates Z: 6 3.519 1.689 0.269 0.298 1.000 0.800 N 0.921 Z: 8 6.829 1.815 0.303 0.410 1.000 0.286 CA 1.199 6 residues pruned to eliminate duplicates Z: 28 11.920 1.771 0.340 0.383 0.889 0.556 CA 1.232 36 residues pruned to eliminate duplicates Z: 6 4.516 1.566 0.773 0.304 0.800 0.400 CA 1.131 6 residues pruned to eliminate duplicates Z: 19 13.787 1.832 0.474 0.505 0.889 0.778 CA 1.347 19 residues pruned to eliminate duplicates Z: 38 25.238 1.989 0.398 0.619 0.973 0.514 CA 1.370 39 residues pruned to eliminate duplicates Z: 6 7.005 1.717 0.785 0.406 1.000 0.600 CA 1.128 6 residues pruned to eliminate duplicates Z: 27 15.888 1.945 0.555 0.349 0.923 0.462 CB 1.315 27 residues pruned to eliminate duplicates Z: 19 13.745 2.045 0.507 0.371 0.889 0.611 CA 1.357 19 residues pruned to eliminate duplicates Z: 19 12.137 1.853 0.444 0.377 0.944 0.556 CA 1.290 19 residues pruned to eliminate duplicates Z: 12 7.756 1.955 0.272 0.425 0.909 0.636 CA 1.119 12 residues pruned to eliminate duplicates Z: 17 11.751 1.903 0.476 0.457 0.875 0.625 CA 1.249 17 residues pruned to eliminate duplicates Z: 26 18.015 1.944 0.535 0.540 0.920 0.560 CA 1.262 26 residues pruned to eliminate duplicates Z: 24 22.553 1.990 0.673 0.601 0.913 0.522 CA 1.405 24 residues pruned to eliminate duplicates Z: 27 18.449 1.917 0.423 0.568 0.885 0.538 CA 1.403 27 residues pruned to eliminate duplicates Z: 30 16.279 1.948 0.415 0.477 0.828 0.483 CA 1.356 30 residues pruned to eliminate duplicates Z: 25 17.174 1.934 0.394 0.550 0.958 0.625 CA 1.292 25 residues pruned to eliminate duplicates Z: 27 18.483 1.930 0.490 0.516 0.962 0.615 CA 1.291 27 residues pruned to eliminate duplicates Z: 34 24.435 1.940 0.679 0.645 0.879 0.606 CA 1.297 34 residues pruned to eliminate duplicates Z: 40 26.224 1.942 0.525 0.596 0.949 0.641 CA 1.363 40 residues pruned to eliminate duplicates Z: 36 26.358 2.011 0.383 0.651 1.000 0.686 CA 1.392 36 residues pruned to eliminate duplicates Z: 18 10.956 1.858 0.298 0.626 0.882 0.706 CB 1.109 18 residues pruned to eliminate duplicates Z: 31 18.532 1.944 0.367 0.532 0.933 0.433 CB 1.323 32 residues pruned to eliminate duplicates Z: 9 4.925 1.577 0.286 0.614 0.875 0.625 CA 0.882 9 residues pruned to eliminate duplicates Z: 37 24.781 1.912 0.479 0.605 0.944 0.611 CB 1.400 37 residues pruned to eliminate duplicates Z: 32 18.086 1.885 0.507 0.495 0.806 0.452 CA 1.426 32 residues pruned to eliminate duplicates Z: 39 20.804 1.836 0.453 0.550 0.921 0.526 CB 1.308 39 residues pruned to eliminate duplicates Z: 35 27.004 1.980 0.551 0.643 0.971 0.676 CA 1.359 35 residues pruned to eliminate duplicates Z: 39 24.061 1.899 0.483 0.572 1.000 0.500 CA 1.293 39 residues pruned to eliminate duplicates Z: 37 25.840 1.998 0.511 0.591 0.917 0.444 CB 1.426 37 residues pruned to eliminate duplicates Z: 18 13.739 1.883 0.424 0.635 0.882 0.706 CB 1.241 18 residues pruned to eliminate duplicates Z: 14 10.066 1.945 0.419 0.559 0.769 0.538 CB 1.242 14 residues pruned to eliminate duplicates Z: 14 15.352 1.915 0.541 0.625 0.923 0.538 CA 1.390 14 residues pruned to eliminate duplicates Z: 10 16.533 2.024 0.478 0.851 1.000 0.556 CA 1.364 10 residues pruned to eliminate duplicates Z: 40 24.645 1.900 0.465 0.604 0.974 0.487 CB 1.318 40 residues pruned to eliminate duplicates Z: 10 4.636 1.503 0.683 0.372 0.778 0.111 N 0.901 10 residues pruned to eliminate duplicates Z: 9 9.130 1.644 0.726 0.779 0.875 0.250 N 1.016 9 residues pruned to eliminate duplicates Z: 8 9.584 1.742 0.643 0.743 0.857 0.429 CA 1.188 8 residues pruned to eliminate duplicates Z: 19 12.978 1.627 0.639 0.569 0.889 0.722 CA 1.208 10 residues pruned to eliminate duplicates Z: 7 5.129 1.404 0.694 0.682 0.833 0.500 N 0.894 7 residues pruned to eliminate duplicates Z: 18 18.512 1.913 0.588 0.767 0.941 0.647 CA 1.240 18 residues pruned to eliminate duplicates Z: 21 20.250 1.855 0.558 0.696 1.000 0.550 CA 1.311 21 residues pruned to eliminate duplicates Z: 20 16.101 1.821 0.445 0.655 0.947 0.632 CA 1.282 20 residues pruned to eliminate duplicates Z: 16 16.922 1.980 0.607 0.587 0.933 0.600 CA 1.354 16 residues pruned to eliminate duplicates Z: 30 24.295 1.997 0.428 0.675 1.000 0.552 CA 1.346 32 residues pruned to eliminate duplicates Z: 16 17.540 1.816 0.747 0.784 0.933 0.400 CA 1.191 16 residues pruned to eliminate duplicates Z: 37 25.563 1.894 0.621 0.584 0.972 0.528 CB 1.317 44 residues pruned to eliminate duplicates Z: 15 25.073 1.912 0.870 0.910 1.000 0.714 CA 1.329 15 residues pruned to eliminate duplicates Z: 26 18.577 1.877 0.568 0.628 0.920 0.560 CA 1.217 27 residues pruned to eliminate duplicates Z: 15 17.270 1.856 0.741 0.853 0.929 0.643 CA 1.137 15 residues pruned to eliminate duplicates Z: 24 20.766 1.837 0.666 0.664 1.000 0.435 CB 1.215 28 residues pruned to eliminate duplicates Z: 15 14.687 1.818 0.670 0.873 0.929 0.714 CA 1.014 15 residues pruned to eliminate duplicates Z: 46 23.274 1.889 0.509 0.594 0.867 0.578 CB 1.284 50 residues pruned to eliminate duplicates Z: 15 17.541 1.803 0.960 0.884 0.929 0.429 CA 1.033 15 residues pruned to eliminate duplicates Z: 38 19.305 1.875 0.612 0.508 0.892 0.514 CA 1.168 38 residues pruned to eliminate duplicates Z: 35 23.870 1.942 0.447 0.626 0.912 0.559 CA 1.419 35 residues pruned to eliminate duplicates Z: 37 25.000 1.911 0.460 0.634 0.972 0.556 CA 1.355 37 residues pruned to eliminate duplicates Z: 33 23.316 1.952 0.394 0.671 0.969 0.562 CA 1.336 33 residues pruned to eliminate duplicates Z: 23 16.007 1.899 0.326 0.693 0.864 0.545 CB 1.315 23 residues pruned to eliminate duplicates Z: 32 21.994 1.908 0.481 0.673 0.935 0.581 CA 1.274 32 residues pruned to eliminate duplicates Z: 16 12.485 1.886 0.442 0.599 0.933 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 37 20.622 1.883 0.513 0.585 0.889 0.444 CB 1.250 34 residues pruned to eliminate duplicates Z: 8 17.124 2.162 0.422 0.876 1.000 0.714 CA 1.530 8 residues pruned to eliminate duplicates Z: 15 13.404 1.970 0.393 0.633 0.929 0.500 CB 1.241 15 residues pruned to eliminate duplicates Z: 38 23.455 1.912 0.514 0.564 0.973 0.649 CB 1.287 36 residues pruned to eliminate duplicates Z: 13 12.377 1.759 0.514 0.646 1.000 0.583 CA 1.172 13 residues pruned to eliminate duplicates Z: 15 10.345 1.941 0.410 0.462 0.857 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 32 22.047 2.018 0.499 0.650 0.839 0.645 CA 1.357 32 residues pruned to eliminate duplicates Z: 22 10.179 1.725 0.466 0.445 0.762 0.333 CA 1.221 22 residues pruned to eliminate duplicates Z: 18 12.820 1.862 0.791 0.491 0.765 0.412 CA 1.230 18 residues pruned to eliminate duplicates Z: 18 15.789 1.929 0.607 0.615 0.882 0.588 CA 1.256 18 residues pruned to eliminate duplicates Z: 22 25.527 2.019 0.760 0.763 0.952 0.762 CA 1.303 22 residues pruned to eliminate duplicates Z: 17 16.232 1.995 0.767 0.571 0.938 0.625 CA 1.146 17 residues pruned to eliminate duplicates Z: 22 22.926 2.042 0.654 0.773 0.952 0.714 CA 1.222 22 residues pruned to eliminate duplicates Z: 11 11.566 2.050 0.667 0.666 0.900 0.700 CA 1.020 11 residues pruned to eliminate duplicates Z: 17 11.391 1.836 0.586 0.526 0.875 0.438 CA 1.090 17 residues pruned to eliminate duplicates Z: 23 27.758 2.050 0.889 0.701 0.909 0.727 CB 1.400 23 residues pruned to eliminate duplicates Z: 27 22.630 2.042 0.574 0.713 0.885 0.577 CB 1.287 27 residues pruned to eliminate duplicates Z: 15 27.896 2.198 0.685 0.893 1.000 0.643 CA 1.445 15 residues pruned to eliminate duplicates Z: 21 28.642 2.108 0.772 0.809 1.000 0.800 CB 1.310 21 residues pruned to eliminate duplicates Z: 15 23.149 2.205 0.744 0.840 0.857 0.571 CA 1.400 15 residues pruned to eliminate duplicates Z: 25 22.522 1.964 0.742 0.684 0.875 0.542 CB 1.297 25 residues pruned to eliminate duplicates Z: 18 22.454 2.025 0.819 0.812 0.941 0.647 CA 1.197 18 residues pruned to eliminate duplicates Z: 30 22.104 1.991 0.524 0.745 0.897 0.690 CA 1.212 30 residues pruned to eliminate duplicates Z: 23 30.788 2.101 0.744 0.828 0.955 0.773 CB 1.414 23 residues pruned to eliminate duplicates Z: 24 23.238 2.009 0.546 0.717 0.870 0.652 CB 1.475 24 residues pruned to eliminate duplicates Z: 25 27.678 2.066 0.660 0.847 0.917 0.750 CA 1.334 25 residues pruned to eliminate duplicates Z: 30 26.507 2.023 0.411 0.827 0.966 0.793 CA 1.346 30 residues pruned to eliminate duplicates Z: 29 33.824 2.043 0.835 0.816 0.929 0.786 CB 1.395 29 residues pruned to eliminate duplicates Z: 28 25.879 2.006 0.764 0.757 0.926 0.667 CB 1.210 28 residues pruned to eliminate duplicates Z: 15 13.758 1.776 0.785 0.664 1.000 0.714 CA 0.996 15 residues pruned to eliminate duplicates Z: 20 10.552 1.708 0.633 0.483 0.789 0.684 CB 1.118 20 residues pruned to eliminate duplicates Z: 27 25.922 2.015 0.712 0.733 0.885 0.577 CB 1.351 27 residues pruned to eliminate duplicates Z: 14 11.695 1.811 0.516 0.824 0.923 0.846 CB 0.967 14 residues pruned to eliminate duplicates Z: 21 26.410 1.952 1.011 0.693 0.950 0.650 CA 1.328 19 residues pruned to eliminate duplicates Z: 18 30.046 2.037 1.034 0.865 0.882 0.471 CA 1.461 18 residues pruned to eliminate duplicates Z: 18 28.949 1.977 1.080 0.856 0.941 0.588 CA 1.338 18 residues pruned to eliminate duplicates Z: 20 29.777 1.947 1.090 0.725 0.947 0.421 CA 1.447 21 residues pruned to eliminate duplicates Z: 43 44.219 2.022 0.925 0.903 0.929 0.619 CA 1.345 43 residues pruned to eliminate duplicates Z: 20 29.763 1.940 1.175 0.776 0.895 0.316 CB 1.418 20 residues pruned to eliminate duplicates Z: 19 26.779 1.965 1.015 0.772 0.944 0.667 CA 1.326 19 residues pruned to eliminate duplicates Z: 22 25.398 1.926 1.004 0.700 0.857 0.571 CB 1.396 22 residues pruned to eliminate duplicates Z: 12 21.752 2.023 0.946 0.847 1.000 0.727 CA 1.237 12 residues pruned to eliminate duplicates Z: 21 27.679 1.893 1.080 0.734 1.000 0.450 CA 1.274 21 residues pruned to eliminate duplicates Z: 19 30.841 2.007 1.008 0.766 1.000 0.611 CB 1.425 19 residues pruned to eliminate duplicates Z: 23 17.059 1.825 0.800 0.558 0.864 0.409 CB 1.211 23 residues pruned to eliminate duplicates Z: 16 28.678 2.081 1.049 0.851 1.000 0.667 CA 1.286 16 residues pruned to eliminate duplicates Z: 17 31.742 2.057 1.170 0.866 0.938 0.500 CA 1.389 18 residues pruned to eliminate duplicates Z: 6 4.097 1.536 0.058 0.804 1.000 1.000 CB 0.865 Z: 6 3.915 1.539 0.073 0.839 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 13 8.493 1.704 0.346 0.576 0.917 0.583 CA 1.084 14 residues pruned to eliminate duplicates Z: 8 6.410 1.582 0.215 0.704 1.000 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 9 7.030 1.746 0.354 0.404 0.875 0.250 CA 1.329 9 residues pruned to eliminate duplicates Z: 17 6.912 1.688 0.257 0.329 0.938 0.625 CB 1.048 10 residues pruned to eliminate duplicates Z: 10 8.058 1.670 0.050 0.742 1.000 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 7.886 1.728 0.098 0.642 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 24 12.387 1.644 0.275 0.637 0.783 0.652 CB 1.384 35 residues pruned to eliminate duplicates Z: 17 10.595 1.739 0.330 0.588 1.000 0.500 CB 1.052 Z: 10 8.687 1.687 0.155 0.776 0.889 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 13 8.528 1.655 0.358 0.586 0.917 0.500 CB 1.100 13 residues pruned to eliminate duplicates Z: 13 5.686 1.751 0.046 0.495 0.750 0.333 CB 1.201 13 residues pruned to eliminate duplicates Z: 14 6.669 1.759 0.096 0.473 0.769 0.385 CB 1.283 14 residues pruned to eliminate duplicates Z: 8 9.066 1.992 0.451 0.511 0.857 0.286 CB 1.368 13 residues pruned to eliminate duplicates Z: 9 10.438 1.889 0.346 0.805 0.750 0.750 CA 1.484 9 residues pruned to eliminate duplicates Z: 14 9.323 1.805 0.277 0.569 0.769 0.231 CB 1.365 14 residues pruned to eliminate duplicates Z: 20 14.188 1.816 0.327 0.663 0.789 0.474 CB 1.471 20 residues pruned to eliminate duplicates Z: 17 10.296 1.816 0.352 0.505 0.688 0.250 CB 1.517 17 residues pruned to eliminate duplicates Z: 19 14.562 1.826 0.400 0.645 0.833 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 22 16.746 1.744 0.406 0.653 0.905 0.476 CB 1.430 22 residues pruned to eliminate duplicates Z: 19 19.173 1.883 0.440 0.748 0.889 0.667 CB 1.503 19 residues pruned to eliminate duplicates Z: 22 15.780 1.770 0.427 0.693 0.857 0.619 CB 1.333 22 residues pruned to eliminate duplicates Z: 24 15.243 1.742 0.266 0.729 0.870 0.478 CB 1.348 24 residues pruned to eliminate duplicates Z: 22 17.535 1.741 0.608 0.688 0.905 0.524 CB 1.271 22 residues pruned to eliminate duplicates Z: 21 13.680 1.730 0.431 0.689 0.900 0.650 CB 1.155 21 residues pruned to eliminate duplicates Z: 22 14.706 1.804 0.272 0.687 0.810 0.524 CB 1.456 22 residues pruned to eliminate duplicates Z: 21 15.746 1.824 0.426 0.665 0.800 0.500 CB 1.453 21 residues pruned to eliminate duplicates Z: 31 20.829 1.737 0.463 0.678 0.900 0.500 CB 1.411 45 residues pruned to eliminate duplicates Z: 12 13.180 1.634 0.481 0.714 1.000 0.727 N 1.352 12 residues pruned to eliminate duplicates Z: 28 17.539 1.721 0.419 0.645 0.889 0.481 CB 1.358 28 residues pruned to eliminate duplicates Z: 9 4.483 1.865 0.194 0.415 0.625 0.250 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 10.742 2.018 0.424 0.672 0.833 0.667 CB 1.563 7 residues pruned to eliminate duplicates Z: 12 6.970 1.843 0.393 0.372 0.818 0.273 CB 1.147 12 residues pruned to eliminate duplicates Z: 15 10.445 1.936 0.188 0.543 0.929 0.643 CB 1.253 15 residues pruned to eliminate duplicates Z: 15 11.689 1.889 0.372 0.570 0.929 0.571 CB 1.213 15 residues pruned to eliminate duplicates Z: 19 10.886 1.801 0.289 0.537 0.889 0.500 CB 1.199 19 residues pruned to eliminate duplicates Z: 15 12.267 1.928 0.328 0.637 0.929 0.643 CB 1.213 15 residues pruned to eliminate duplicates Z: 15 13.335 1.927 0.437 0.615 0.929 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 9 3.880 1.898 0.684 0.340 0.500 0.500 CB 1.022 9 residues pruned to eliminate duplicates Z: 7 6.331 2.009 0.843 0.503 0.833 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 17 14.999 1.804 0.534 0.645 0.938 0.812 CA 1.262 17 residues pruned to eliminate duplicates Z: 12 5.259 1.935 0.062 0.319 0.727 0.636 CB 1.295 12 residues pruned to eliminate duplicates Z: 9 6.941 2.034 0.341 0.437 0.750 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 8 9.147 2.188 0.246 0.503 0.857 0.714 CB 1.475 8 residues pruned to eliminate duplicates Z: 6 2.447 1.401 0.202 0.153 0.800 0.400 CA 1.245 7 residues pruned to eliminate duplicates Z: 6 3.628 1.468 0.331 0.410 1.000 1.000 CB 0.913 6 residues pruned to eliminate duplicates Z: 23 17.383 2.015 0.411 0.518 0.818 0.500 CA 1.565 23 residues pruned to eliminate duplicates Z: 22 26.929 2.140 0.504 0.646 1.000 0.571 CA 1.594 21 residues pruned to eliminate duplicates Z: 20 20.815 1.964 0.506 0.729 0.947 0.474 CB 1.386 20 residues pruned to eliminate duplicates Z: 27 21.663 2.072 0.379 0.637 0.923 0.577 CB 1.416 27 residues pruned to eliminate duplicates Z: 23 26.761 2.119 0.428 0.692 1.000 0.545 CA 1.581 23 residues pruned to eliminate duplicates Z: 24 18.847 2.061 0.560 0.512 0.826 0.348 CB 1.463 24 residues pruned to eliminate duplicates Z: 15 22.265 2.181 0.516 0.625 1.000 0.571 CB 1.600 15 residues pruned to eliminate duplicates Z: 24 22.444 2.107 0.527 0.549 0.913 0.609 CB 1.519 24 residues pruned to eliminate duplicates Z: 22 22.734 2.134 0.443 0.621 0.952 0.571 CB 1.510 22 residues pruned to eliminate duplicates Z: 20 22.448 2.075 0.616 0.575 0.947 0.579 CB 1.507 20 residues pruned to eliminate duplicates Z: 27 27.416 2.116 0.495 0.624 1.000 0.538 CB 1.512 27 residues pruned to eliminate duplicates Z: 23 26.508 2.110 0.693 0.618 0.955 0.727 CA 1.482 23 residues pruned to eliminate duplicates Z: 22 23.574 2.143 0.565 0.633 0.952 0.762 CA 1.421 22 residues pruned to eliminate duplicates Z: 24 28.538 2.115 0.679 0.677 0.957 0.565 CB 1.489 24 residues pruned to eliminate duplicates Z: 27 25.342 2.052 0.548 0.623 0.962 0.615 CB 1.449 33 residues pruned to eliminate duplicates Z: 28 25.958 2.067 0.597 0.605 0.926 0.556 CB 1.479 28 residues pruned to eliminate duplicates Z: 27 29.138 2.110 0.591 0.619 0.962 0.654 CB 1.582 21 residues pruned to eliminate duplicates Z: 20 25.488 2.006 0.605 0.703 1.000 0.579 CB 1.510 19 residues pruned to eliminate duplicates Z: 19 25.293 2.056 0.565 0.782 0.944 0.611 CA 1.530 19 residues pruned to eliminate duplicates 348 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 6 E: 9 F: 21 G: 32 H: 19 I: 10 J: 9 K: 37 L: 9 M: 79 N: 20 O: 39 P: 7 Q: 29 CC for partial structure against native data = 25.02 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.485, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2864 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 565 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 42 37.544 2.060 0.542 0.891 0.976 0.732 CA 1.360 B: 40 39.047 2.041 0.661 0.887 0.974 0.821 CA 1.365 42 residues pruned to eliminate duplicates C: 22 26.843 2.011 0.738 0.900 0.905 0.714 CB 1.323 22 residues pruned to eliminate duplicates D: 32 33.265 2.032 0.527 0.904 1.000 0.806 CB 1.372 32 residues pruned to eliminate duplicates E: 45 34.052 1.962 0.550 0.885 0.977 0.773 CA 1.248 42 residues pruned to eliminate duplicates F: 17 22.879 2.040 0.591 0.868 1.000 0.812 CB 1.288 G: 15 28.423 1.932 0.978 0.886 1.000 0.929 CB 1.435 15 residues pruned to eliminate duplicates H: 8 6.260 1.546 -0.035 0.717 1.000 0.429 O 1.303 8 residues pruned to eliminate duplicates I: 24 18.787 2.055 0.288 0.534 0.957 0.826 CA 1.496 J: 19 21.721 2.084 0.409 0.767 0.944 0.778 CB 1.456 16 residues pruned to eliminate duplicates K: 6 5.539 1.790 0.178 0.601 0.800 0.600 N 1.334 L: 8 14.137 2.077 0.340 0.851 0.857 0.571 CB 1.658 M: 18 18.663 2.085 0.263 0.791 1.000 0.647 CB 1.331 18 residues pruned to eliminate duplicates N: 18 11.203 1.898 0.425 0.353 0.941 0.353 CB 1.251 O: 6 5.702 1.669 0.126 0.684 1.000 0.600 CB 1.146 P: 38 19.807 1.913 0.361 0.469 0.892 0.622 CA 1.447 33 residues pruned to eliminate duplicates Q: 15 13.695 1.810 0.306 0.890 1.000 0.857 CA 1.114 R: 8 5.627 1.785 0.065 0.444 0.857 0.571 CA 1.382 7 residues pruned to eliminate duplicates S: 15 20.442 2.044 0.576 0.899 0.929 0.857 CB 1.306 15 residues pruned to eliminate duplicates T: 21 10.623 1.854 0.540 0.395 0.800 0.550 CB 1.162 18 residues pruned to eliminate duplicates U: 18 32.432 1.978 1.085 0.902 1.000 0.529 CB 1.360 18 residues pruned to eliminate duplicates V: 13 7.642 1.746 0.352 0.394 0.833 0.500 CB 1.255 6 residues pruned to eliminate duplicates W: 34 26.835 1.929 0.482 0.870 0.970 0.818 CA 1.230 34 residues pruned to eliminate duplicates X: 19 11.485 1.996 0.171 0.382 1.000 0.500 CB 1.313 20 residues pruned to eliminate duplicates Y: 12 12.488 1.816 0.526 0.875 1.000 0.636 CB 0.988 Z: 18 17.274 1.736 0.614 0.842 0.941 0.353 CB 1.184 Z: 42 35.510 2.052 0.579 0.887 0.951 0.780 CA 1.297 42 residues pruned to eliminate duplicates Z: 37 41.985 2.039 0.692 0.907 0.972 0.750 CA 1.482 35 residues pruned to eliminate duplicates Z: 19 20.036 2.007 0.395 0.822 0.944 0.778 CB 1.350 19 residues pruned to eliminate duplicates Z: 16 15.078 1.743 0.730 0.900 1.000 0.800 CA 0.922 15 residues pruned to eliminate duplicates Z: 43 35.650 2.006 0.600 0.894 0.976 0.762 CA 1.259 43 residues pruned to eliminate duplicates Z: 9 11.770 1.947 0.089 0.906 1.000 1.000 CA 1.396 9 residues pruned to eliminate duplicates Z: 7 3.855 1.535 0.500 0.586 0.833 0.667 N 0.755 7 residues pruned to eliminate duplicates Z: 8 12.646 1.831 0.739 0.882 1.000 0.857 CB 1.087 8 residues pruned to eliminate duplicates Z: 12 21.229 1.961 1.131 0.854 1.000 0.727 CA 1.131 12 residues pruned to eliminate duplicates Z: 9 4.958 1.900 -0.086 0.571 0.750 0.750 CB 1.256 Z: 18 19.323 1.707 0.810 0.864 0.882 0.765 CB 1.260 18 residues pruned to eliminate duplicates Z: 11 22.030 2.045 0.607 0.909 1.000 0.700 CB 1.505 11 residues pruned to eliminate duplicates Z: 8 7.537 2.128 0.306 0.469 0.714 0.571 CB 1.481 Z: 9 9.135 1.938 0.250 0.532 0.875 0.750 CB 1.476 9 residues pruned to eliminate duplicates Z: 6 3.162 1.997 0.079 0.630 1.000 0.600 CB 0.580 6 residues pruned to eliminate duplicates Z: 31 43.201 2.014 1.040 0.894 0.967 0.633 CA 1.425 30 residues pruned to eliminate duplicates Z: 8 15.933 1.996 0.647 0.869 0.857 0.571 N 1.562 8 residues pruned to eliminate duplicates Z: 8 4.722 1.518 0.461 0.295 0.857 0.571 N 1.180 Z: 12 4.579 1.734 0.008 0.371 0.727 0.455 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 9.431 1.595 0.496 0.852 1.000 0.667 CB 0.975 9 residues pruned to eliminate duplicates Z: 21 10.854 1.824 0.364 0.404 0.950 0.600 CB 1.137 21 residues pruned to eliminate duplicates Z: 9 7.825 1.675 0.229 0.622 0.875 0.625 CB 1.369 Z: 8 12.594 2.107 0.080 0.911 1.000 1.000 CA 1.484 7 residues pruned to eliminate duplicates Z: 14 6.145 1.770 -0.086 0.552 0.923 0.538 CB 1.084 Z: 43 36.891 1.988 0.605 0.905 0.976 0.905 CA 1.301 43 residues pruned to eliminate duplicates Z: 12 8.116 1.682 0.693 0.586 0.818 0.727 N 0.967 Z: 20 15.864 2.112 0.215 0.434 0.947 0.737 CA 1.603 20 residues pruned to eliminate duplicates Z: 15 15.629 2.054 0.386 0.764 0.857 0.714 CB 1.355 15 residues pruned to eliminate duplicates Z: 9 9.478 1.859 0.560 0.838 0.875 0.500 CA 0.987 8 residues pruned to eliminate duplicates Z: 29 23.277 2.062 0.268 0.638 0.929 0.750 CB 1.592 29 residues pruned to eliminate duplicates Z: 12 13.385 1.610 0.758 0.868 1.000 0.818 CA 1.042 9 residues pruned to eliminate duplicates Z: 10 10.458 1.754 0.294 0.913 1.000 0.889 CB 1.087 Z: 8 9.041 2.125 0.352 0.484 0.857 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 11 15.398 1.897 0.347 0.827 1.000 0.600 CA 1.436 11 residues pruned to eliminate duplicates Z: 14 14.164 1.825 0.345 0.876 0.923 0.538 CB 1.260 13 residues pruned to eliminate duplicates Z: 9 9.553 1.945 0.387 0.838 1.000 0.750 CB 0.936 Z: 17 23.440 1.986 0.654 0.894 1.000 0.938 CA 1.280 18 residues pruned to eliminate duplicates Z: 7 6.088 1.898 0.496 0.508 0.833 0.833 CB 1.042 Z: 22 12.167 1.923 0.282 0.425 0.905 0.571 CA 1.287 21 residues pruned to eliminate duplicates Z: 15 19.532 1.944 1.087 0.858 0.714 0.571 CA 1.327 15 residues pruned to eliminate duplicates Z: 7 7.826 1.861 0.235 0.822 0.833 0.833 CB 1.262 Z: 13 13.943 2.202 0.331 0.676 0.917 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 16.272 1.730 0.891 0.854 1.000 0.667 CA 1.060 7 residues pruned to eliminate duplicates Z: 8 12.581 1.822 0.691 0.761 1.000 0.714 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 10.686 2.029 0.837 0.783 0.800 0.600 CB 1.249 5 residues pruned to eliminate duplicates Z: 12 9.380 1.671 0.415 0.832 0.909 0.545 CB 0.988 12 residues pruned to eliminate duplicates Z: 14 11.923 1.795 0.110 0.857 0.923 0.692 CA 1.325 14 residues pruned to eliminate duplicates Z: 13 5.707 1.544 0.604 0.484 0.833 0.583 CB 0.812 7 residues pruned to eliminate duplicates Z: 9 8.542 1.820 0.842 0.572 0.750 0.625 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 11.997 1.917 0.168 0.869 1.000 0.571 N 1.479 8 residues pruned to eliminate duplicates Z: 9 6.193 1.467 0.594 0.533 0.875 0.500 CA 1.036 Z: 11 12.075 1.766 0.335 0.908 1.000 1.000 CB 1.151 11 residues pruned to eliminate duplicates Z: 38 20.178 1.816 0.322 0.567 0.946 0.541 CB 1.369 25 residues pruned to eliminate duplicates Z: 45 44.066 2.025 0.737 0.890 0.977 0.705 CA 1.391 45 residues pruned to eliminate duplicates Z: 16 16.530 1.701 0.452 0.890 1.000 0.733 CB 1.244 16 residues pruned to eliminate duplicates Z: 10 9.992 1.746 0.377 0.872 1.000 0.889 CB 1.009 10 residues pruned to eliminate duplicates Z: 8 5.592 1.785 -0.011 0.603 0.857 0.714 N 1.266 8 residues pruned to eliminate duplicates Z: 36 34.259 1.964 0.597 0.909 0.971 0.686 CB 1.349 36 residues pruned to eliminate duplicates Z: 11 9.310 1.636 0.388 0.829 1.000 0.800 CB 0.975 11 residues pruned to eliminate duplicates Z: 17 12.463 1.732 0.183 0.846 1.000 0.812 CB 1.129 17 residues pruned to eliminate duplicates Z: 11 6.195 1.607 -0.014 0.538 0.900 0.600 C 1.324 Z: 16 9.343 1.851 0.276 0.440 0.933 0.600 CB 1.164 Z: 19 13.494 1.901 0.364 0.421 0.889 0.611 CB 1.499 19 residues pruned to eliminate duplicates Z: 6 4.892 1.598 0.804 0.255 0.800 0.600 CA 1.256 Z: 10 11.513 1.756 0.375 0.916 1.000 1.000 CB 1.123 8 residues pruned to eliminate duplicates Z: 35 19.192 1.949 0.425 0.468 0.824 0.529 CB 1.487 16 residues pruned to eliminate duplicates Z: 8 7.664 1.730 0.425 0.494 1.000 0.571 N 1.182 8 residues pruned to eliminate duplicates Z: 17 23.529 2.098 0.587 0.855 0.938 0.812 CB 1.391 17 residues pruned to eliminate duplicates Z: 28 22.679 1.991 0.269 0.633 1.000 0.852 N 1.525 28 residues pruned to eliminate duplicates Z: 44 43.143 2.017 0.798 0.886 0.930 0.698 CB 1.407 44 residues pruned to eliminate duplicates Z: 7 3.572 1.515 0.042 0.610 1.000 0.833 C 0.832 Z: 9 6.939 2.018 0.104 0.391 0.875 0.500 CA 1.413 10 residues pruned to eliminate duplicates Z: 9 5.132 1.930 0.080 0.505 0.750 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 12 8.885 1.555 0.653 0.733 1.000 0.545 CA 0.845 12 residues pruned to eliminate duplicates Z: 9 11.933 1.913 0.348 0.809 0.875 0.500 CB 1.428 9 residues pruned to eliminate duplicates Z: 31 21.360 1.920 0.556 0.607 0.967 0.533 CA 1.221 32 residues pruned to eliminate duplicates Z: 7 2.577 1.550 0.162 0.413 0.833 0.667 CB 0.768 7 residues pruned to eliminate duplicates Z: 12 3.990 1.605 0.245 0.298 0.727 0.364 CA 1.037 11 residues pruned to eliminate duplicates Z: 9 14.572 1.882 0.698 0.894 1.000 0.750 CB 1.156 9 residues pruned to eliminate duplicates Z: 7 7.885 1.738 0.576 0.606 0.833 0.667 CA 1.276 7 residues pruned to eliminate duplicates Z: 11 8.899 1.607 0.734 0.423 0.900 0.600 CB 1.216 Z: 17 18.936 1.748 0.707 0.836 1.000 0.688 CB 1.187 17 residues pruned to eliminate duplicates Z: 42 36.958 2.030 0.658 0.903 0.976 0.732 CA 1.253 42 residues pruned to eliminate duplicates Z: 10 12.506 1.876 0.526 0.606 1.000 0.444 CA 1.316 12 residues pruned to eliminate duplicates Z: 17 28.924 2.015 1.069 0.903 0.938 0.562 CA 1.318 17 residues pruned to eliminate duplicates Z: 19 21.108 2.018 0.784 0.590 0.944 0.722 CA 1.342 19 residues pruned to eliminate duplicates Z: 8 6.659 2.084 0.286 0.450 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 14 13.294 1.818 0.290 0.861 1.000 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 15 17.077 1.747 0.381 0.851 1.000 0.786 CA 1.401 15 residues pruned to eliminate duplicates Z: 18 24.353 1.881 1.140 0.887 0.941 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 29 33.632 2.015 0.630 0.877 0.964 0.679 CA 1.458 29 residues pruned to eliminate duplicates Z: 11 7.132 1.779 0.343 0.527 0.900 0.600 CB 1.022 11 residues pruned to eliminate duplicates Z: 10 9.694 1.690 0.660 0.807 0.778 0.556 CA 1.133 10 residues pruned to eliminate duplicates Z: 13 13.966 1.867 0.261 0.919 0.917 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 16 22.968 2.191 0.447 0.874 0.933 0.867 CB 1.459 16 residues pruned to eliminate duplicates Z: 16 17.930 1.690 0.432 0.903 1.000 0.867 CA 1.364 16 residues pruned to eliminate duplicates Z: 9 8.112 1.662 0.355 0.773 0.750 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 11 10.005 1.709 0.317 0.852 0.900 0.600 CA 1.155 11 residues pruned to eliminate duplicates Z: 36 30.865 2.054 0.487 0.873 0.971 0.771 CA 1.281 36 residues pruned to eliminate duplicates Z: 10 10.642 1.987 0.223 0.512 1.000 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 24 32.203 2.052 0.732 0.885 0.913 0.783 CA 1.495 24 residues pruned to eliminate duplicates Z: 7 4.473 1.593 0.301 0.747 0.667 0.333 CB 1.060 Z: 15 16.796 1.785 0.600 0.868 0.929 0.500 CB 1.238 15 residues pruned to eliminate duplicates Z: 17 17.958 1.716 0.533 0.872 0.938 0.625 CB 1.327 17 residues pruned to eliminate duplicates Z: 13 15.252 1.882 0.320 0.908 0.917 0.750 CB 1.373 13 residues pruned to eliminate duplicates Z: 12 11.083 1.871 0.652 0.703 0.727 0.364 CB 1.236 13 residues pruned to eliminate duplicates Z: 23 12.665 1.781 0.318 0.396 1.000 0.455 CA 1.283 23 residues pruned to eliminate duplicates Z: 16 13.165 1.764 0.357 0.883 0.933 0.867 CA 1.099 16 residues pruned to eliminate duplicates Z: 11 10.031 1.926 0.474 0.745 0.900 0.600 CB 0.997 9 residues pruned to eliminate duplicates Z: 26 35.220 2.102 0.704 0.877 1.000 0.480 CA 1.427 26 residues pruned to eliminate duplicates Z: 20 11.679 1.710 0.564 0.426 0.947 0.579 N 1.141 20 residues pruned to eliminate duplicates Z: 9 9.141 2.054 0.842 0.631 0.750 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 14 15.530 1.827 0.730 0.872 0.769 0.462 CA 1.292 14 residues pruned to eliminate duplicates Z: 12 7.557 1.571 0.444 0.578 1.000 0.636 N 0.932 10 residues pruned to eliminate duplicates Z: 11 11.829 1.851 0.575 0.867 0.800 0.400 N 1.172 11 residues pruned to eliminate duplicates Z: 10 3.750 1.466 0.664 0.271 0.667 0.222 N 0.997 Z: 12 11.989 1.850 0.494 0.802 1.000 0.545 CB 1.005 11 residues pruned to eliminate duplicates Z: 12 7.092 1.537 0.317 0.618 0.818 0.636 CB 1.155 Z: 16 20.685 1.747 0.663 0.909 1.000 0.800 CB 1.304 16 residues pruned to eliminate duplicates Z: 17 11.758 2.036 0.089 0.447 0.938 0.625 CA 1.493 17 residues pruned to eliminate duplicates Z: 15 17.035 1.530 0.666 0.867 1.000 0.857 CB 1.307 15 residues pruned to eliminate duplicates Z: 23 19.738 2.006 0.460 0.827 0.818 0.682 CB 1.323 23 residues pruned to eliminate duplicates Z: 11 10.631 1.617 0.545 0.762 1.000 0.700 CA 1.067 7 residues pruned to eliminate duplicates Z: 8 3.088 1.486 0.065 0.498 1.000 0.571 CB 0.739 8 residues pruned to eliminate duplicates Z: 9 9.084 1.807 0.215 0.777 0.875 0.750 CB 1.309 Z: 9 4.351 1.402 0.376 0.507 0.750 0.500 CA 1.056 9 residues pruned to eliminate duplicates Z: 10 7.751 1.807 0.403 0.644 0.889 0.667 CB 1.002 10 residues pruned to eliminate duplicates Z: 17 15.860 1.782 0.546 0.841 0.938 0.750 CA 1.145 17 residues pruned to eliminate duplicates Z: 12 6.983 1.637 0.214 0.434 0.909 0.818 CB 1.248 12 residues pruned to eliminate duplicates Z: 8 15.822 2.102 0.311 0.845 1.000 0.714 CB 1.614 8 residues pruned to eliminate duplicates Z: 7 5.645 1.861 0.318 0.678 1.000 0.667 CB 0.798 7 residues pruned to eliminate duplicates Z: 8 5.093 1.582 0.857 0.326 0.714 0.429 CB 1.111 Z: 17 16.064 1.782 0.416 0.816 1.000 0.812 CA 1.210 17 residues pruned to eliminate duplicates Z: 23 20.238 2.067 0.388 0.580 0.955 0.727 CA 1.459 23 residues pruned to eliminate duplicates Z: 8 4.002 1.512 0.487 0.368 0.714 0.714 CB 1.085 8 residues pruned to eliminate duplicates Z: 12 12.827 1.852 0.358 0.843 1.000 0.727 CA 1.145 12 residues pruned to eliminate duplicates Z: 6 4.876 1.687 0.376 0.813 0.800 0.600 CB 0.894 6 residues pruned to eliminate duplicates Z: 7 6.885 1.729 0.214 0.481 1.000 0.667 CA 1.366 Z: 13 7.035 1.299 0.545 0.602 0.917 0.583 CB 1.002 13 residues pruned to eliminate duplicates Z: 7 3.512 1.378 0.771 0.368 0.833 0.833 CA 0.812 Z: 31 29.842 1.988 0.829 0.872 0.900 0.467 CB 1.213 31 residues pruned to eliminate duplicates Z: 6 5.454 1.603 0.699 0.288 0.800 0.600 O 1.420 6 residues pruned to eliminate duplicates Z: 14 12.524 1.857 0.543 0.833 0.846 0.769 CB 1.075 14 residues pruned to eliminate duplicates Z: 8 2.413 1.440 0.648 0.210 0.571 0.286 N 0.947 Z: 8 12.408 1.906 0.869 0.805 1.000 0.714 CA 1.009 8 residues pruned to eliminate duplicates Z: 14 13.768 1.803 0.178 0.884 1.000 0.846 CA 1.300 14 residues pruned to eliminate duplicates Z: 12 13.705 1.812 0.502 0.857 1.000 0.727 CA 1.118 12 residues pruned to eliminate duplicates Z: 19 13.081 1.997 0.166 0.469 0.944 0.667 CA 1.448 19 residues pruned to eliminate duplicates Z: 30 14.607 1.836 0.415 0.512 0.897 0.552 CB 1.151 30 residues pruned to eliminate duplicates Z: 6 3.211 1.827 0.291 0.259 0.800 0.600 N 1.002 6 residues pruned to eliminate duplicates Z: 7 5.683 1.622 0.276 0.371 1.000 0.667 N 1.287 Z: 6 4.614 1.906 0.312 0.634 1.000 0.400 CB 0.728 Z: 13 16.554 1.888 0.487 0.897 0.917 0.750 CB 1.330 13 residues pruned to eliminate duplicates Z: 8 3.653 1.721 -0.016 0.593 1.000 0.571 CB 0.747 Z: 10 4.802 1.525 0.469 0.468 0.778 0.444 CB 0.948 Z: 6 3.608 1.721 0.407 0.301 0.800 0.800 CB 1.041 7 residues pruned to eliminate duplicates Z: 10 10.490 1.799 0.472 0.897 1.000 0.667 CA 0.945 10 residues pruned to eliminate duplicates Z: 11 7.931 1.907 0.065 0.494 0.900 0.500 CB 1.381 11 residues pruned to eliminate duplicates Z: 6 10.366 1.608 0.663 0.757 1.000 0.800 CA 1.379 8 residues pruned to eliminate duplicates Z: 11 18.018 1.912 0.746 0.799 1.000 0.800 CA 1.314 11 residues pruned to eliminate duplicates Z: 9 10.571 1.654 0.807 0.851 0.750 0.375 CB 1.234 9 residues pruned to eliminate duplicates Z: 27 19.770 1.986 0.247 0.598 0.962 0.692 N 1.483 27 residues pruned to eliminate duplicates Z: 18 18.037 2.027 0.449 0.613 0.882 0.882 CB 1.516 18 residues pruned to eliminate duplicates Z: 10 7.577 1.690 0.154 0.850 1.000 0.889 CB 0.959 10 residues pruned to eliminate duplicates Z: 18 17.478 2.120 0.428 0.791 0.882 0.588 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 2.615 1.347 0.311 0.465 0.800 0.600 CB 0.858 Z: 8 7.176 1.530 0.456 0.707 1.000 0.571 N 1.009 9 residues pruned to eliminate duplicates Z: 10 13.149 1.867 0.499 0.829 1.000 0.778 CA 1.178 10 residues pruned to eliminate duplicates Z: 6 4.578 1.685 0.069 0.628 1.000 0.600 CB 1.008 Z: 12 10.401 1.684 0.191 0.892 1.000 1.000 CA 1.124 12 residues pruned to eliminate duplicates Z: 7 5.574 1.752 0.519 0.249 0.833 0.333 CA 1.369 5 residues pruned to eliminate duplicates Z: 11 11.014 1.762 0.650 0.557 1.000 0.800 CB 1.133 11 residues pruned to eliminate duplicates Z: 9 12.416 1.910 0.501 0.883 1.000 0.750 CA 1.107 9 residues pruned to eliminate duplicates Z: 40 36.004 1.987 0.658 0.884 0.923 0.692 CA 1.370 40 residues pruned to eliminate duplicates Z: 12 6.696 1.525 0.478 0.390 0.909 0.273 CA 1.107 7 residues pruned to eliminate duplicates Z: 10 7.260 1.803 0.386 0.567 0.889 0.444 CB 1.021 10 residues pruned to eliminate duplicates Z: 7 4.048 1.588 0.714 0.267 0.833 0.667 CB 0.950 Z: 12 8.752 1.566 0.506 0.418 1.000 0.636 O 1.218 Z: 9 7.271 1.644 0.548 0.631 1.000 0.625 CB 0.894 Z: 7 4.470 1.912 -0.111 0.779 1.000 1.000 CB 0.840 Z: 7 5.225 1.813 0.552 0.530 1.000 0.500 CB 0.736 Z: 6 4.749 1.439 0.574 0.439 0.800 0.400 CB 1.248 Z: 7 2.673 1.383 0.247 0.313 0.833 0.333 CB 0.933 Z: 9 5.384 1.144 0.488 0.755 1.000 0.500 O 0.891 5 residues pruned to eliminate duplicates Z: 8 6.527 1.865 -0.145 0.839 0.857 0.714 N 1.347 8 residues pruned to eliminate duplicates Z: 6 4.114 1.585 -0.191 0.860 1.000 1.000 CB 1.055 Z: 16 28.620 2.044 0.858 0.893 0.933 0.533 CA 1.496 16 residues pruned to eliminate duplicates Z: 8 6.310 1.667 0.396 0.522 0.857 0.571 N 1.170 Z: 12 6.789 1.702 0.110 0.417 0.909 0.636 CB 1.300 Z: 11 9.424 1.701 0.485 0.620 0.900 0.600 N 1.171 13 residues pruned to eliminate duplicates Z: 9 15.815 2.008 0.456 0.907 1.000 0.750 CA 1.359 9 residues pruned to eliminate duplicates Z: 9 6.317 1.723 0.537 0.784 1.000 0.375 CA 0.657 9 residues pruned to eliminate duplicates Z: 10 7.637 1.772 0.432 0.392 0.889 0.444 CB 1.266 10 residues pruned to eliminate duplicates Z: 11 10.343 1.798 0.683 0.551 0.800 0.600 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 3.144 1.411 0.553 0.429 0.667 0.333 CB 0.946 Z: 14 7.856 1.592 0.332 0.381 0.923 0.462 N 1.264 14 residues pruned to eliminate duplicates Z: 8 2.487 1.306 0.823 0.421 0.714 0.429 CB 0.600 Z: 8 3.052 1.520 0.485 0.234 0.571 0.429 CB 1.217 Z: 36 20.817 1.917 0.401 0.545 0.943 0.600 CB 1.330 37 residues pruned to eliminate duplicates Z: 32 21.850 1.981 0.319 0.594 0.903 0.710 CA 1.520 32 residues pruned to eliminate duplicates Z: 7 5.811 1.605 0.115 0.846 0.833 0.667 CB 1.182 8 residues pruned to eliminate duplicates Z: 9 7.558 1.842 0.218 0.736 1.000 0.625 CB 0.963 9 residues pruned to eliminate duplicates Z: 8 7.056 1.689 0.551 0.822 0.857 0.714 CB 0.899 8 residues pruned to eliminate duplicates Z: 7 5.442 1.349 0.585 0.492 1.000 0.667 C 1.048 7 residues pruned to eliminate duplicates Z: 10 14.879 2.058 0.216 0.835 1.000 0.778 CA 1.484 10 residues pruned to eliminate duplicates Z: 8 3.335 1.637 0.524 0.342 0.857 0.429 CA 0.701 8 residues pruned to eliminate duplicates Z: 14 5.669 1.544 0.257 0.326 0.846 0.462 CB 1.159 6 residues pruned to eliminate duplicates Z: 7 7.488 1.481 0.586 0.777 1.000 0.833 CB 1.019 Z: 10 9.731 1.726 0.238 0.694 1.000 0.667 N 1.272 10 residues pruned to eliminate duplicates Z: 24 17.129 1.885 0.608 0.568 0.870 0.609 CB 1.269 24 residues pruned to eliminate duplicates Z: 22 17.098 1.763 0.979 0.560 0.762 0.381 N 1.324 22 residues pruned to eliminate duplicates Z: 15 11.651 1.708 0.133 0.818 0.929 0.500 CB 1.315 15 residues pruned to eliminate duplicates Z: 8 4.396 1.768 0.355 0.441 0.857 0.571 CB 0.860 8 residues pruned to eliminate duplicates Z: 17 8.936 1.961 0.085 0.432 0.875 0.625 N 1.288 17 residues pruned to eliminate duplicates Z: 9 7.220 1.892 0.255 0.537 0.875 0.625 CB 1.185 9 residues pruned to eliminate duplicates Z: 6 7.319 1.462 0.607 0.760 1.000 0.600 CB 1.106 Z: 21 24.987 2.043 0.336 0.880 1.000 0.800 CB 1.483 21 residues pruned to eliminate duplicates Z: 8 4.579 1.660 0.374 0.269 0.857 0.429 CB 1.151 Z: 6 2.859 1.146 0.786 0.344 1.000 0.600 N 0.740 Z: 8 5.515 1.580 0.033 0.597 1.000 0.571 CB 1.164 8 residues pruned to eliminate duplicates Z: 28 12.007 1.839 0.309 0.386 0.815 0.593 N 1.329 28 residues pruned to eliminate duplicates Z: 13 12.912 1.514 0.768 0.761 0.917 0.250 CB 1.205 13 residues pruned to eliminate duplicates Z: 7 5.196 1.447 0.643 0.703 0.833 0.833 CB 0.890 Z: 13 13.387 1.885 0.583 0.565 0.917 0.750 N 1.327 14 residues pruned to eliminate duplicates Z: 6 6.959 1.589 0.636 0.601 1.000 0.600 N 1.088 Z: 9 11.534 2.005 0.042 0.898 1.000 0.750 CA 1.397 9 residues pruned to eliminate duplicates Z: 17 14.084 1.761 0.500 0.870 1.000 0.688 CA 0.973 17 residues pruned to eliminate duplicates Z: 6 5.847 1.532 0.348 0.530 1.000 0.600 O 1.230 6 residues pruned to eliminate duplicates Z: 8 5.138 1.428 0.648 0.488 0.857 0.571 CA 0.975 6 residues pruned to eliminate duplicates Z: 7 12.417 1.855 0.613 0.717 1.000 1.000 CB 1.392 Z: 11 5.622 1.640 0.462 0.604 0.700 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 12 7.378 1.657 -0.012 0.489 1.000 0.636 CB 1.375 Z: 6 7.271 1.731 0.306 0.495 1.000 0.800 CB 1.445 Z: 7 4.981 1.604 0.604 0.355 0.833 0.833 CA 1.109 Z: 13 7.064 1.823 -0.065 0.428 1.000 0.583 CB 1.289 11 residues pruned to eliminate duplicates Z: 16 22.993 2.080 0.572 0.826 1.000 0.667 CB 1.369 16 residues pruned to eliminate duplicates Z: 9 5.555 1.458 0.425 0.390 0.875 0.500 N 1.214 9 residues pruned to eliminate duplicates Z: 6 4.319 1.562 0.327 0.432 0.800 0.600 CB 1.251 Using tripeptides from previous cycle as seeds Z: 7 6.293 1.845 0.257 0.709 1.000 0.833 CA 0.916 7 residues pruned to eliminate duplicates Z: 7 4.776 1.572 0.880 0.462 0.833 0.667 CA 0.823 Z: 7 9.757 1.776 0.828 0.766 0.833 0.833 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 9.032 1.836 0.305 0.811 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 13 9.721 1.746 0.504 0.542 0.833 0.500 CA 1.230 12 residues pruned to eliminate duplicates Z: 14 10.270 1.606 0.378 0.789 0.923 0.692 CA 1.082 14 residues pruned to eliminate duplicates Z: 14 9.817 1.822 0.301 0.572 0.923 0.692 CA 1.161 14 residues pruned to eliminate duplicates Z: 14 10.460 1.730 0.539 0.583 1.000 0.692 CA 1.006 14 residues pruned to eliminate duplicates Z: 26 17.684 1.892 0.462 0.702 0.960 0.720 CA 1.108 26 residues pruned to eliminate duplicates Z: 15 7.496 1.726 0.562 0.486 0.643 0.286 CB 1.171 15 residues pruned to eliminate duplicates Z: 8 6.195 1.792 0.241 0.478 0.857 0.429 CA 1.256 8 residues pruned to eliminate duplicates Z: 6 2.845 1.608 0.425 0.101 0.800 0.200 O 1.155 Z: 6 3.924 1.784 -0.074 0.609 1.000 0.800 CB 0.959 5 residues pruned to eliminate duplicates Z: 6 3.953 1.532 0.073 0.755 1.000 0.800 CA 0.857 6 residues pruned to eliminate duplicates Z: 7 8.077 1.885 0.391 0.438 1.000 0.667 CA 1.340 8 residues pruned to eliminate duplicates Z: 7 3.381 1.621 0.032 0.369 0.833 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 24 18.968 2.061 0.344 0.491 0.913 0.696 N 1.578 24 residues pruned to eliminate duplicates Z: 27 18.536 2.025 0.381 0.429 0.923 0.692 CA 1.516 27 residues pruned to eliminate duplicates Z: 25 15.559 2.007 0.361 0.457 0.875 0.667 N 1.390 25 residues pruned to eliminate duplicates Z: 24 13.272 1.950 0.282 0.351 0.913 0.565 CA 1.425 24 residues pruned to eliminate duplicates Z: 26 16.582 2.008 0.462 0.370 0.880 0.480 N 1.476 19 residues pruned to eliminate duplicates Z: 7 6.217 1.757 0.686 0.284 0.833 0.500 N 1.311 7 residues pruned to eliminate duplicates Z: 25 22.766 2.084 0.323 0.557 1.000 0.667 CA 1.594 25 residues pruned to eliminate duplicates Z: 29 25.639 2.038 0.353 0.632 0.964 0.786 CA 1.610 29 residues pruned to eliminate duplicates Z: 31 19.789 2.002 0.292 0.557 0.900 0.500 N 1.469 31 residues pruned to eliminate duplicates Z: 31 24.972 2.015 0.411 0.615 0.933 0.800 CB 1.540 31 residues pruned to eliminate duplicates Z: 29 23.707 2.043 0.360 0.608 0.929 0.643 CB 1.567 29 residues pruned to eliminate duplicates Z: 31 23.723 1.996 0.358 0.594 0.967 0.733 CB 1.512 31 residues pruned to eliminate duplicates Z: 38 23.677 1.967 0.403 0.533 0.919 0.703 CA 1.486 38 residues pruned to eliminate duplicates Z: 29 23.929 2.079 0.310 0.627 0.929 0.750 N 1.586 29 residues pruned to eliminate duplicates Z: 32 20.205 1.968 0.375 0.557 0.871 0.613 N 1.457 32 residues pruned to eliminate duplicates Z: 37 21.531 1.983 0.328 0.539 0.944 0.639 CB 1.388 37 residues pruned to eliminate duplicates Z: 36 24.593 1.988 0.427 0.604 0.943 0.600 CB 1.408 36 residues pruned to eliminate duplicates Z: 33 22.314 1.946 0.387 0.610 0.938 0.688 N 1.404 33 residues pruned to eliminate duplicates Z: 39 22.590 1.917 0.402 0.572 0.895 0.500 CB 1.421 39 residues pruned to eliminate duplicates Z: 14 13.637 1.797 0.431 0.871 0.846 0.462 CB 1.268 14 residues pruned to eliminate duplicates Z: 13 9.055 1.684 0.565 0.379 0.917 0.417 CB 1.231 13 residues pruned to eliminate duplicates Z: 10 10.076 1.822 0.223 0.642 1.000 0.556 N 1.320 10 residues pruned to eliminate duplicates Z: 8 4.886 1.800 0.120 0.316 0.857 0.571 CA 1.310 8 residues pruned to eliminate duplicates Z: 9 7.238 1.815 0.194 0.582 1.000 0.500 N 1.091 9 residues pruned to eliminate duplicates Z: 17 15.462 1.862 0.635 0.532 0.875 0.500 N 1.406 17 residues pruned to eliminate duplicates Z: 21 14.565 1.775 0.541 0.504 0.900 0.350 N 1.318 21 residues pruned to eliminate duplicates Z: 16 16.044 1.921 0.554 0.605 0.867 0.667 N 1.450 16 residues pruned to eliminate duplicates Z: 9 11.533 1.932 0.763 0.654 0.875 0.750 N 1.185 9 residues pruned to eliminate duplicates Z: 18 13.500 1.814 0.493 0.513 0.882 0.529 N 1.353 18 residues pruned to eliminate duplicates Z: 16 15.297 1.844 0.620 0.595 0.933 0.667 N 1.294 16 residues pruned to eliminate duplicates Z: 20 15.831 1.790 0.631 0.487 0.895 0.632 N 1.408 20 residues pruned to eliminate duplicates Z: 21 15.351 1.766 0.491 0.462 0.950 0.450 N 1.426 21 residues pruned to eliminate duplicates Z: 19 12.853 1.828 0.575 0.487 0.778 0.556 CA 1.371 19 residues pruned to eliminate duplicates Z: 18 13.070 1.869 0.423 0.552 0.824 0.588 N 1.375 18 residues pruned to eliminate duplicates Z: 9 3.767 1.574 0.212 0.214 0.875 0.375 CA 1.117 Z: 6 3.389 1.593 0.390 0.287 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 4.932 1.970 0.048 0.587 0.714 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 13 10.599 1.922 0.420 0.563 0.917 0.500 CB 1.150 20 residues pruned to eliminate duplicates Z: 9 12.671 1.686 0.638 0.805 1.000 0.250 CA 1.243 8 residues pruned to eliminate duplicates Z: 10 12.900 1.662 0.751 0.824 0.889 0.333 CA 1.255 10 residues pruned to eliminate duplicates Z: 10 7.805 1.566 0.453 0.611 0.778 0.333 CA 1.323 10 residues pruned to eliminate duplicates Z: 10 8.597 1.536 0.544 0.669 0.889 0.333 N 1.163 9 residues pruned to eliminate duplicates Z: 7 3.374 1.511 0.715 0.656 0.667 0.333 CA 0.689 7 residues pruned to eliminate duplicates Z: 12 10.845 1.598 0.711 0.575 0.909 0.455 CA 1.225 12 residues pruned to eliminate duplicates Z: 12 9.366 1.565 0.727 0.740 0.909 0.364 CB 0.927 12 residues pruned to eliminate duplicates Z: 22 10.009 1.910 0.292 0.281 0.857 0.429 CA 1.322 22 residues pruned to eliminate duplicates Z: 6 4.839 1.560 0.434 0.459 1.000 0.800 CA 1.009 6 residues pruned to eliminate duplicates Z: 18 10.503 1.949 0.409 0.326 0.882 0.529 CA 1.273 18 residues pruned to eliminate duplicates Z: 20 12.865 1.930 0.459 0.397 0.895 0.526 CA 1.306 20 residues pruned to eliminate duplicates Z: 14 9.460 1.838 0.288 0.716 0.923 0.538 CA 0.987 14 residues pruned to eliminate duplicates Z: 18 13.473 1.908 0.399 0.540 0.882 0.471 CB 1.334 18 residues pruned to eliminate duplicates Z: 18 10.299 1.966 0.365 0.377 0.882 0.471 CA 1.204 18 residues pruned to eliminate duplicates Z: 20 12.056 1.824 0.298 0.499 0.842 0.474 CA 1.390 20 residues pruned to eliminate duplicates Z: 22 13.147 1.955 0.376 0.552 0.857 0.524 CA 1.182 22 residues pruned to eliminate duplicates Z: 24 13.398 1.950 0.232 0.505 0.913 0.478 CA 1.267 24 residues pruned to eliminate duplicates Z: 25 19.079 1.854 0.413 0.586 1.000 0.500 CA 1.369 25 residues pruned to eliminate duplicates Z: 9 7.338 1.888 0.232 0.773 0.875 0.625 CA 1.001 9 residues pruned to eliminate duplicates Z: 25 18.304 1.920 0.469 0.564 0.958 0.583 CA 1.299 25 residues pruned to eliminate duplicates Z: 24 14.332 1.947 0.440 0.547 0.826 0.565 CA 1.233 24 residues pruned to eliminate duplicates Z: 24 14.527 1.970 0.416 0.520 0.870 0.391 CA 1.225 24 residues pruned to eliminate duplicates Z: 32 16.131 1.900 0.441 0.485 0.871 0.548 CA 1.233 30 residues pruned to eliminate duplicates Z: 14 15.772 1.817 0.677 0.768 1.000 0.615 CA 1.133 14 residues pruned to eliminate duplicates Z: 12 7.445 1.813 0.236 0.444 0.909 0.364 CB 1.168 12 residues pruned to eliminate duplicates Z: 14 7.246 1.756 0.309 0.427 0.846 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 12 9.098 1.810 0.374 0.284 1.000 0.364 CA 1.407 12 residues pruned to eliminate duplicates Z: 38 18.071 1.850 0.511 0.540 0.838 0.486 CB 1.219 38 residues pruned to eliminate duplicates Z: 18 13.512 1.889 0.470 0.618 0.882 0.529 CB 1.196 18 residues pruned to eliminate duplicates Z: 6 3.965 1.594 0.081 0.572 0.800 0.200 N 1.200 6 residues pruned to eliminate duplicates Z: 17 14.242 1.942 0.437 0.634 0.875 0.500 CB 1.285 17 residues pruned to eliminate duplicates Z: 11 20.232 1.970 0.708 0.871 1.000 0.800 CA 1.387 12 residues pruned to eliminate duplicates Z: 11 16.682 1.968 0.516 0.839 1.000 0.700 CA 1.320 11 residues pruned to eliminate duplicates Z: 22 14.415 1.890 0.539 0.599 0.905 0.524 CB 1.088 22 residues pruned to eliminate duplicates Z: 13 15.031 1.980 0.595 0.683 0.917 0.583 CA 1.267 13 residues pruned to eliminate duplicates Z: 19 13.682 1.876 0.475 0.605 0.889 0.444 CB 1.187 19 residues pruned to eliminate duplicates Z: 18 14.829 1.882 0.476 0.604 0.941 0.471 CB 1.247 18 residues pruned to eliminate duplicates Z: 9 3.894 1.562 0.297 0.666 0.750 0.625 CA 0.777 Z: 7 6.452 1.591 0.748 0.793 1.000 0.500 CB 0.732 6 residues pruned to eliminate duplicates Z: 8 7.547 1.579 0.523 0.797 1.000 0.571 CA 0.914 8 residues pruned to eliminate duplicates Z: 6 5.015 1.514 1.107 0.645 0.600 0.200 CB 1.024 6 residues pruned to eliminate duplicates Z: 8 3.519 1.493 0.682 0.339 0.571 0.143 CB 1.105 8 residues pruned to eliminate duplicates Z: 12 4.361 1.752 0.036 0.259 0.909 0.545 CB 1.050 12 residues pruned to eliminate duplicates Z: 20 12.191 1.884 0.155 0.421 0.947 0.737 CB 1.473 32 residues pruned to eliminate duplicates Z: 6 2.387 1.308 0.481 0.270 0.800 0.600 O 0.894 Z: 6 3.182 1.708 0.686 0.244 0.800 0.400 CB 0.831 6 residues pruned to eliminate duplicates Z: 33 24.660 1.971 0.567 0.568 0.938 0.438 CA 1.410 40 residues pruned to eliminate duplicates Z: 17 16.399 1.894 0.595 0.793 0.938 0.688 CA 1.120 17 residues pruned to eliminate duplicates Z: 30 23.521 1.984 0.488 0.666 1.000 0.655 CA 1.268 30 residues pruned to eliminate duplicates Z: 30 22.644 1.870 0.610 0.672 0.931 0.517 CA 1.280 30 residues pruned to eliminate duplicates Z: 21 20.743 1.923 0.617 0.691 1.000 0.550 CA 1.252 21 residues pruned to eliminate duplicates Z: 15 12.879 1.934 0.599 0.453 0.786 0.500 CA 1.485 15 residues pruned to eliminate duplicates Z: 21 15.541 1.857 0.600 0.501 0.800 0.450 N 1.460 21 residues pruned to eliminate duplicates Z: 35 20.759 1.914 0.362 0.619 0.912 0.618 CA 1.339 35 residues pruned to eliminate duplicates Z: 35 24.726 1.956 0.550 0.584 0.912 0.618 CA 1.415 35 residues pruned to eliminate duplicates Z: 24 21.254 1.909 0.643 0.705 1.000 0.565 CA 1.173 24 residues pruned to eliminate duplicates Z: 31 21.444 1.919 0.479 0.635 0.967 0.600 CA 1.257 31 residues pruned to eliminate duplicates Z: 28 24.997 1.963 0.653 0.634 0.963 0.481 CA 1.357 28 residues pruned to eliminate duplicates Z: 31 24.688 1.972 0.597 0.671 0.967 0.667 CA 1.263 31 residues pruned to eliminate duplicates Z: 21 20.272 1.932 0.625 0.712 0.950 0.600 CA 1.254 21 residues pruned to eliminate duplicates Z: 36 19.087 1.811 0.662 0.532 0.914 0.571 CB 1.136 36 residues pruned to eliminate duplicates Z: 30 18.186 1.885 0.535 0.535 0.966 0.448 CB 1.168 30 residues pruned to eliminate duplicates Z: 30 21.483 1.960 0.426 0.641 0.966 0.621 CA 1.295 30 residues pruned to eliminate duplicates Z: 33 25.564 1.904 0.597 0.688 0.938 0.438 CA 1.335 31 residues pruned to eliminate duplicates Z: 9 13.090 2.068 0.061 0.865 1.000 0.625 CA 1.546 9 residues pruned to eliminate duplicates Z: 29 22.382 1.981 0.541 0.644 0.964 0.643 CA 1.256 29 residues pruned to eliminate duplicates Z: 32 20.684 1.904 0.459 0.649 0.903 0.516 CA 1.288 32 residues pruned to eliminate duplicates Z: 48 26.899 1.935 0.517 0.562 0.915 0.617 CB 1.375 51 residues pruned to eliminate duplicates Z: 10 12.726 1.988 0.233 0.834 0.889 0.333 CB 1.460 10 residues pruned to eliminate duplicates Z: 45 23.340 1.911 0.489 0.544 0.841 0.545 CA 1.408 45 residues pruned to eliminate duplicates Z: 38 19.344 1.914 0.440 0.549 0.811 0.514 CB 1.357 38 residues pruned to eliminate duplicates Z: 49 23.944 1.899 0.530 0.509 0.875 0.458 CB 1.348 49 residues pruned to eliminate duplicates Z: 25 11.783 1.918 0.465 0.520 0.708 0.500 CB 1.184 25 residues pruned to eliminate duplicates Z: 24 17.191 1.974 0.547 0.559 0.870 0.652 CB 1.275 24 residues pruned to eliminate duplicates Z: 45 24.861 1.942 0.508 0.604 0.864 0.568 CB 1.343 48 residues pruned to eliminate duplicates Z: 32 31.709 2.013 0.428 0.870 1.000 0.806 CA 1.446 32 residues pruned to eliminate duplicates Z: 14 16.179 2.057 0.649 0.651 0.846 0.538 CB 1.358 14 residues pruned to eliminate duplicates Z: 14 13.066 1.995 0.611 0.629 0.769 0.538 CA 1.298 14 residues pruned to eliminate duplicates Z: 13 15.137 2.035 0.451 0.765 0.917 0.583 CA 1.276 13 residues pruned to eliminate duplicates Z: 21 26.660 2.113 0.649 0.756 0.950 0.750 CB 1.434 21 residues pruned to eliminate duplicates Z: 21 22.263 2.078 0.642 0.731 0.850 0.800 CA 1.394 21 residues pruned to eliminate duplicates Z: 9 13.011 1.983 0.834 0.611 0.750 0.500 CB 1.518 9 residues pruned to eliminate duplicates Z: 16 10.426 1.929 0.314 0.535 0.867 0.467 CB 1.185 16 residues pruned to eliminate duplicates Z: 22 18.107 1.899 0.773 0.494 0.905 0.333 CB 1.305 22 residues pruned to eliminate duplicates Z: 19 21.907 1.880 0.891 0.698 0.944 0.611 CB 1.284 19 residues pruned to eliminate duplicates Z: 28 21.553 1.894 0.659 0.716 0.926 0.481 CB 1.173 28 residues pruned to eliminate duplicates Z: 12 22.237 2.074 0.939 0.675 1.000 0.455 N 1.419 12 residues pruned to eliminate duplicates Z: 29 17.339 1.860 0.677 0.645 0.893 0.571 CB 1.027 29 residues pruned to eliminate duplicates Z: 22 34.852 2.134 1.053 0.819 1.000 0.667 CB 1.316 22 residues pruned to eliminate duplicates Z: 21 28.307 1.971 0.853 0.797 0.950 0.550 N 1.407 21 residues pruned to eliminate duplicates Z: 23 29.307 1.974 0.854 0.696 0.955 0.636 CA 1.495 23 residues pruned to eliminate duplicates Z: 21 29.051 2.099 0.689 0.809 0.950 0.550 CB 1.474 21 residues pruned to eliminate duplicates Z: 25 27.059 2.000 0.808 0.786 0.917 0.500 CB 1.296 25 residues pruned to eliminate duplicates Z: 24 27.656 2.082 0.775 0.737 0.826 0.435 CB 1.527 24 residues pruned to eliminate duplicates Z: 30 36.747 2.045 0.894 0.844 0.897 0.586 CB 1.462 30 residues pruned to eliminate duplicates Z: 34 33.344 1.998 0.664 0.789 0.939 0.636 CA 1.441 34 residues pruned to eliminate duplicates Z: 30 31.933 2.017 0.669 0.748 0.931 0.655 N 1.516 52 residues pruned to eliminate duplicates Z: 29 34.209 2.047 0.701 0.877 0.964 0.643 CB 1.399 29 residues pruned to eliminate duplicates Z: 46 38.556 1.988 0.631 0.798 0.978 0.600 CB 1.397 46 residues pruned to eliminate duplicates Z: 35 29.848 1.985 0.727 0.821 0.971 0.706 CA 1.164 35 residues pruned to eliminate duplicates Z: 22 25.418 1.955 0.982 0.817 0.857 0.524 CB 1.268 22 residues pruned to eliminate duplicates Z: 17 8.453 1.616 0.752 0.464 0.812 0.375 CB 0.953 17 residues pruned to eliminate duplicates Z: 35 36.270 2.013 0.844 0.817 0.971 0.529 CA 1.311 35 residues pruned to eliminate duplicates Z: 18 29.049 2.066 0.918 0.760 0.941 0.706 CA 1.499 18 residues pruned to eliminate duplicates Z: 35 37.120 2.050 0.694 0.849 0.941 0.559 CB 1.444 35 residues pruned to eliminate duplicates Z: 21 23.894 1.898 0.914 0.693 0.950 0.600 CA 1.297 21 residues pruned to eliminate duplicates Z: 20 25.736 1.935 0.961 0.720 1.000 0.579 CA 1.275 20 residues pruned to eliminate duplicates Z: 19 24.401 1.942 0.900 0.818 0.944 0.556 CA 1.252 19 residues pruned to eliminate duplicates Z: 18 28.099 2.026 0.849 0.843 1.000 0.706 CA 1.355 18 residues pruned to eliminate duplicates Z: 17 26.645 1.997 1.185 0.807 0.875 0.625 CB 1.335 17 residues pruned to eliminate duplicates Z: 33 36.809 2.041 0.910 0.821 0.875 0.531 CA 1.445 33 residues pruned to eliminate duplicates Z: 13 21.864 2.046 1.072 0.678 0.833 0.667 CA 1.517 13 residues pruned to eliminate duplicates Z: 20 31.028 1.953 1.222 0.736 0.895 0.474 CB 1.484 19 residues pruned to eliminate duplicates Z: 31 41.458 2.070 0.983 0.890 0.967 0.500 CA 1.372 31 residues pruned to eliminate duplicates Z: 33 44.859 2.052 1.154 0.896 0.906 0.469 CA 1.419 33 residues pruned to eliminate duplicates Z: 11 7.327 1.684 0.202 0.639 1.000 0.600 CB 1.004 9 residues pruned to eliminate duplicates Z: 7 6.712 1.646 0.260 0.696 1.000 1.000 N 1.104 7 residues pruned to eliminate duplicates Z: 8 6.960 1.657 0.495 0.535 1.000 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 7 7.266 1.784 0.404 0.546 1.000 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 7.874 1.880 0.515 0.544 1.000 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 6 7.216 1.925 0.399 0.587 1.000 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 8 8.832 1.831 0.501 0.562 1.000 0.714 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 8.479 1.862 0.433 0.587 1.000 0.833 CB 1.193 7 residues pruned to eliminate duplicates Z: 8 4.540 1.764 0.181 0.256 1.000 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 9 3.111 1.691 0.039 0.296 0.875 0.625 CB 0.898 9 residues pruned to eliminate duplicates Z: 16 6.139 1.777 0.183 0.364 0.867 0.533 CB 1.008 16 residues pruned to eliminate duplicates Z: 8 3.717 1.723 0.351 0.338 0.714 0.571 CB 1.009 8 residues pruned to eliminate duplicates Z: 10 4.625 1.729 0.338 0.422 0.889 0.556 CB 0.813 10 residues pruned to eliminate duplicates Z: 7 5.697 1.903 0.317 0.374 0.833 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 7.903 1.810 0.369 0.355 1.000 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 6 7.646 1.997 0.437 0.677 0.800 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 11 8.980 2.022 0.654 0.741 0.800 0.600 CB 0.855 11 residues pruned to eliminate duplicates Z: 9 5.670 1.906 0.205 0.607 0.750 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 8.249 1.976 0.510 0.535 0.875 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 13 13.367 1.990 0.437 0.645 1.000 0.583 CB 1.179 11 residues pruned to eliminate duplicates Z: 11 10.219 2.016 0.563 0.741 0.900 0.700 CB 0.918 11 residues pruned to eliminate duplicates Z: 14 10.013 1.914 0.400 0.603 0.923 0.385 CB 1.018 14 residues pruned to eliminate duplicates Z: 11 11.568 1.896 0.357 0.675 1.000 0.700 CA 1.209 11 residues pruned to eliminate duplicates Z: 17 14.734 1.891 0.532 0.544 0.938 0.625 CB 1.299 17 residues pruned to eliminate duplicates Z: 9 7.352 1.508 0.366 0.624 1.000 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 2.933 1.222 0.300 0.672 1.000 0.400 CB 0.704 6 residues pruned to eliminate duplicates Z: 15 7.579 1.631 0.191 0.509 0.786 0.429 CA 1.315 15 residues pruned to eliminate duplicates Z: 6 2.647 1.256 0.160 0.434 1.000 0.200 CA 0.870 6 residues pruned to eliminate duplicates Z: 15 8.770 1.635 0.226 0.493 0.929 0.643 CB 1.269 10 residues pruned to eliminate duplicates Z: 9 9.484 1.650 0.207 0.826 1.000 0.875 O 1.270 9 residues pruned to eliminate duplicates Z: 8 8.111 1.837 0.367 0.552 1.000 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 7.620 2.021 0.080 0.437 0.857 0.429 CB 1.643 8 residues pruned to eliminate duplicates Z: 23 11.099 1.655 0.321 0.433 0.909 0.591 CB 1.277 36 residues pruned to eliminate duplicates Z: 19 18.245 1.807 0.401 0.726 0.944 0.722 CB 1.467 19 residues pruned to eliminate duplicates Z: 9 8.867 2.024 0.288 0.485 0.875 0.375 CA 1.395 9 residues pruned to eliminate duplicates Z: 8 7.385 2.098 0.178 0.452 0.857 0.571 CA 1.384 8 residues pruned to eliminate duplicates Z: 19 18.792 1.844 0.482 0.736 0.889 0.444 CB 1.476 19 residues pruned to eliminate duplicates Z: 21 13.128 1.722 0.507 0.588 0.850 0.550 CB 1.224 21 residues pruned to eliminate duplicates Z: 20 20.156 1.817 0.571 0.763 0.895 0.632 CB 1.434 20 residues pruned to eliminate duplicates Z: 18 16.396 1.772 0.562 0.779 0.941 0.529 CB 1.193 18 residues pruned to eliminate duplicates Z: 17 20.456 1.805 0.854 0.801 0.875 0.688 CB 1.343 17 residues pruned to eliminate duplicates Z: 20 16.633 1.749 0.765 0.678 0.789 0.421 CB 1.330 20 residues pruned to eliminate duplicates Z: 20 15.567 1.778 0.732 0.632 0.895 0.368 CB 1.145 20 residues pruned to eliminate duplicates Z: 23 11.817 1.668 0.563 0.619 0.773 0.364 CB 1.118 23 residues pruned to eliminate duplicates Z: 13 8.776 1.600 0.487 0.680 0.833 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 21 15.133 1.796 0.457 0.679 0.950 0.500 CB 1.155 21 residues pruned to eliminate duplicates Z: 18 19.723 1.887 0.712 0.798 0.824 0.647 CB 1.385 18 residues pruned to eliminate duplicates Z: 24 16.070 1.726 0.566 0.695 0.913 0.391 CB 1.136 24 residues pruned to eliminate duplicates Z: 20 13.058 1.807 0.506 0.673 0.737 0.474 CB 1.273 20 residues pruned to eliminate duplicates Z: 9 8.625 2.159 0.222 0.465 0.875 0.625 CB 1.369 8 residues pruned to eliminate duplicates Z: 6 7.266 1.922 0.398 0.451 1.000 0.800 CA 1.271 8 residues pruned to eliminate duplicates Z: 6 4.242 1.609 0.187 0.477 1.000 0.600 CA 1.017 6 residues pruned to eliminate duplicates Z: 18 23.977 2.199 0.502 0.601 1.000 0.706 CB 1.599 27 residues pruned to eliminate duplicates Z: 20 25.325 2.124 0.584 0.652 1.000 0.632 CB 1.499 20 residues pruned to eliminate duplicates Z: 24 23.131 2.117 0.585 0.602 0.913 0.609 CB 1.429 24 residues pruned to eliminate duplicates Z: 19 22.765 2.111 0.584 0.656 1.000 0.667 CB 1.388 19 residues pruned to eliminate duplicates Z: 22 23.753 2.161 0.420 0.665 0.952 0.619 CB 1.522 22 residues pruned to eliminate duplicates Z: 21 23.085 2.155 0.544 0.638 0.950 0.600 CB 1.434 21 residues pruned to eliminate duplicates Z: 26 22.539 2.031 0.524 0.573 1.000 0.600 CB 1.357 26 residues pruned to eliminate duplicates Z: 18 24.975 2.167 0.720 0.583 0.941 0.706 CB 1.594 18 residues pruned to eliminate duplicates Z: 20 23.048 2.185 0.582 0.651 1.000 0.632 CB 1.329 20 residues pruned to eliminate duplicates Z: 25 31.426 2.113 0.790 0.651 0.917 0.583 CB 1.608 25 residues pruned to eliminate duplicates Z: 23 23.168 2.122 0.439 0.643 0.955 0.727 CB 1.482 23 residues pruned to eliminate duplicates Z: 26 24.348 2.027 0.559 0.614 0.960 0.560 CA 1.440 26 residues pruned to eliminate duplicates Z: 24 25.712 2.139 0.646 0.616 0.913 0.652 CB 1.494 24 residues pruned to eliminate duplicates Z: 27 26.157 2.059 0.672 0.606 1.000 0.654 CB 1.347 38 residues pruned to eliminate duplicates Z: 19 26.661 2.075 0.611 0.761 1.000 0.611 CA 1.491 19 residues pruned to eliminate duplicates Z: 27 28.007 2.071 0.590 0.659 1.000 0.462 CB 1.439 35 residues pruned to eliminate duplicates Z: 26 24.829 2.084 0.523 0.613 1.000 0.600 CB 1.406 26 residues pruned to eliminate duplicates Z: 26 32.119 2.100 0.819 0.681 1.000 0.720 CB 1.424 27 residues pruned to eliminate duplicates Z: 20 26.656 2.039 0.649 0.750 1.000 0.474 CB 1.455 20 residues pruned to eliminate duplicates Z: 21 22.104 2.069 0.534 0.601 1.000 0.400 CB 1.414 21 residues pruned to eliminate duplicates Z: 32 24.542 1.995 0.624 0.577 0.935 0.581 CB 1.351 32 residues pruned to eliminate duplicates 355 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 13 D: 11 E: 6 F: 9 G: 40 H: 12 I: 38 J: 9 K: 92 L: 7 M: 10 N: 42 O: 7 P: 42 CC for partial structure against native data = 24.98 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.479, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.624, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2830 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 568 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 33.836 1.901 0.777 0.895 1.000 0.615 CB 1.409 B: 25 24.699 1.955 0.621 0.883 0.917 0.750 CB 1.255 24 residues pruned to eliminate duplicates C: 19 28.360 2.016 0.668 0.908 0.944 0.722 CA 1.495 19 residues pruned to eliminate duplicates D: 9 13.257 2.027 0.430 0.840 0.750 0.375 CB 1.609 E: 17 15.536 2.024 -0.018 0.860 1.000 0.750 CB 1.437 F: 25 29.185 1.930 0.720 0.899 0.958 0.917 CB 1.339 24 residues pruned to eliminate duplicates G: 34 27.919 1.894 0.544 0.878 0.939 0.758 CB 1.283 25 residues pruned to eliminate duplicates H: 11 15.692 1.802 0.383 0.862 1.000 0.700 CB 1.461 I: 17 17.157 2.032 0.171 0.870 1.000 0.625 CB 1.317 17 residues pruned to eliminate duplicates J: 20 25.756 1.990 0.602 0.892 0.947 0.737 CB 1.405 20 residues pruned to eliminate duplicates K: 24 36.093 1.973 0.871 0.919 1.000 0.826 CB 1.436 25 residues pruned to eliminate duplicates L: 7 11.940 2.223 0.339 0.857 0.833 0.667 N 1.447 7 residues pruned to eliminate duplicates M: 15 14.706 1.824 0.334 0.892 1.000 0.857 CA 1.160 N: 20 17.923 1.938 0.322 0.766 0.947 0.579 CB 1.339 17 residues pruned to eliminate duplicates O: 13 13.855 1.706 1.050 0.727 0.833 0.417 CB 1.118 P: 17 11.956 2.078 0.488 0.424 0.875 0.562 CA 1.196 Q: 16 18.968 2.122 0.171 0.882 1.000 0.867 CB 1.426 16 residues pruned to eliminate duplicates R: 11 13.161 1.844 0.398 0.840 0.900 0.600 CB 1.338 10 residues pruned to eliminate duplicates S: 17 12.339 2.004 0.184 0.791 0.875 0.688 CB 1.151 17 residues pruned to eliminate duplicates T: 20 10.001 1.931 0.438 0.359 0.842 0.421 CA 1.141 19 residues pruned to eliminate duplicates U: 9 14.227 2.122 0.369 0.895 0.750 0.625 CA 1.656 8 residues pruned to eliminate duplicates V: 38 22.331 1.923 0.455 0.558 0.838 0.568 N 1.480 37 residues pruned to eliminate duplicates W: 11 17.854 1.801 0.563 0.863 1.000 0.600 CB 1.471 11 residues pruned to eliminate duplicates X: 8 11.174 2.002 0.162 0.903 1.000 1.000 CB 1.294 8 residues pruned to eliminate duplicates Y: 27 17.417 1.979 0.164 0.535 0.962 0.577 N 1.490 Z: 9 14.011 1.941 0.468 0.821 1.000 0.625 CA 1.317 9 residues pruned to eliminate duplicates Z: 18 24.305 1.999 0.524 0.801 0.941 0.765 CA 1.580 18 residues pruned to eliminate duplicates Z: 42 38.671 2.006 0.861 0.900 0.902 0.537 CB 1.280 33 residues pruned to eliminate duplicates Z: 19 20.646 1.995 0.489 0.759 1.000 0.611 CB 1.301 19 residues pruned to eliminate duplicates Z: 11 7.099 1.768 0.364 0.618 0.800 0.700 CA 1.041 Z: 16 34.677 2.079 1.106 0.890 1.000 0.333 CA 1.471 16 residues pruned to eliminate duplicates Z: 11 14.425 1.650 0.650 0.879 0.900 0.800 N 1.350 11 residues pruned to eliminate duplicates Z: 17 14.764 1.804 0.356 0.841 1.000 0.750 CA 1.125 15 residues pruned to eliminate duplicates Z: 15 25.141 2.086 0.759 0.921 1.000 0.857 CA 1.289 15 residues pruned to eliminate duplicates Z: 10 15.960 1.871 0.435 0.884 1.000 0.667 CB 1.431 10 residues pruned to eliminate duplicates Z: 12 14.468 1.826 0.609 0.787 0.909 0.909 CA 1.269 12 residues pruned to eliminate duplicates Z: 9 15.301 2.023 0.460 0.894 1.000 0.750 CB 1.314 9 residues pruned to eliminate duplicates Z: 14 28.734 2.061 1.085 0.899 1.000 0.538 CA 1.325 14 residues pruned to eliminate duplicates Z: 10 14.129 1.899 0.475 0.846 0.889 0.778 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 8.542 2.014 0.389 0.603 0.714 0.714 CB 1.465 9 residues pruned to eliminate duplicates Z: 15 37.478 2.081 1.406 0.916 1.000 0.500 CA 1.413 15 residues pruned to eliminate duplicates Z: 10 16.722 1.919 0.392 0.898 1.000 0.889 CB 1.493 10 residues pruned to eliminate duplicates Z: 13 15.290 1.817 0.772 0.760 1.000 0.500 CA 1.088 6 residues pruned to eliminate duplicates Z: 32 19.390 1.953 0.417 0.470 0.903 0.613 CB 1.436 59 residues pruned to eliminate duplicates Z: 23 13.320 1.974 0.414 0.336 1.000 0.455 CA 1.217 22 residues pruned to eliminate duplicates Z: 20 19.533 1.951 0.449 0.746 0.947 0.632 CB 1.343 20 residues pruned to eliminate duplicates Z: 6 4.432 1.622 0.333 0.540 0.800 0.600 CB 1.102 Z: 33 19.943 1.935 0.260 0.572 0.906 0.656 N 1.488 Z: 18 14.175 1.928 0.766 0.758 0.824 0.412 CB 0.975 18 residues pruned to eliminate duplicates Z: 17 33.347 2.083 1.165 0.935 0.938 0.438 CB 1.374 17 residues pruned to eliminate duplicates Z: 38 18.726 1.930 0.363 0.526 0.892 0.649 CB 1.279 38 residues pruned to eliminate duplicates Z: 13 17.433 1.835 0.702 0.841 0.917 0.333 CA 1.310 Z: 12 5.670 1.803 -0.240 0.751 0.909 0.818 CB 1.097 Z: 13 14.594 1.790 0.682 0.760 0.917 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 8.578 1.802 0.185 0.637 1.000 0.500 CA 1.442 Z: 13 15.649 1.943 0.517 0.881 0.833 0.583 CB 1.331 15 residues pruned to eliminate duplicates Z: 44 39.711 1.978 0.643 0.905 0.977 0.814 CB 1.357 44 residues pruned to eliminate duplicates Z: 8 8.450 1.827 0.368 0.449 1.000 0.571 CA 1.346 7 residues pruned to eliminate duplicates Z: 9 9.860 1.915 0.509 0.452 0.875 0.625 CB 1.448 Z: 10 4.590 1.932 0.093 0.377 0.778 0.556 CB 1.062 Z: 15 14.532 1.861 0.605 0.582 0.929 0.571 N 1.294 Z: 9 7.927 1.703 0.542 0.568 0.875 0.875 N 1.142 6 residues pruned to eliminate duplicates Z: 9 10.802 1.966 0.543 0.559 0.875 0.625 CA 1.359 9 residues pruned to eliminate duplicates Z: 12 7.138 1.753 0.294 0.579 0.818 0.636 CA 1.075 10 residues pruned to eliminate duplicates Z: 12 6.417 1.739 0.183 0.483 0.818 0.727 CB 1.170 12 residues pruned to eliminate duplicates Z: 10 8.583 1.987 0.321 0.472 0.778 0.556 CA 1.441 10 residues pruned to eliminate duplicates Z: 15 16.323 1.762 0.454 0.886 1.000 0.857 CB 1.229 15 residues pruned to eliminate duplicates Z: 10 10.240 1.864 0.471 0.603 1.000 0.889 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 11.547 2.081 0.286 0.843 0.750 0.500 CB 1.515 9 residues pruned to eliminate duplicates Z: 13 27.006 2.217 0.956 0.915 0.750 0.750 CB 1.694 13 residues pruned to eliminate duplicates Z: 19 30.484 2.029 0.917 0.904 0.889 0.444 CA 1.481 19 residues pruned to eliminate duplicates Z: 17 12.883 1.992 0.299 0.455 0.875 0.625 CB 1.490 17 residues pruned to eliminate duplicates Z: 11 7.947 1.716 0.630 0.802 0.900 0.800 CA 0.767 11 residues pruned to eliminate duplicates Z: 33 41.827 2.038 0.999 0.867 0.938 0.469 CA 1.417 33 residues pruned to eliminate duplicates Z: 9 8.083 1.899 0.245 0.579 0.875 0.625 CB 1.280 Z: 13 13.260 1.670 0.602 0.786 0.917 0.500 CA 1.213 13 residues pruned to eliminate duplicates Z: 17 14.900 2.115 0.116 0.808 1.000 0.812 CB 1.206 17 residues pruned to eliminate duplicates Z: 24 17.762 2.035 0.227 0.506 0.957 0.609 N 1.540 25 residues pruned to eliminate duplicates Z: 7 4.186 1.697 0.153 0.324 1.000 0.667 CB 1.061 Z: 15 15.173 2.155 0.011 0.881 1.000 0.786 CB 1.348 15 residues pruned to eliminate duplicates Z: 15 12.616 1.836 0.389 0.853 0.929 0.786 CA 1.052 15 residues pruned to eliminate duplicates Z: 10 14.753 1.949 0.505 0.843 0.889 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 7 12.843 1.796 0.592 0.711 1.000 1.000 CA 1.514 Z: 14 13.158 1.827 0.216 0.873 0.923 0.615 CB 1.296 13 residues pruned to eliminate duplicates Z: 9 10.033 1.739 0.455 0.740 0.875 0.625 CB 1.293 Z: 11 7.751 1.895 0.288 0.503 0.800 0.600 CB 1.251 10 residues pruned to eliminate duplicates Z: 12 20.176 1.859 1.052 0.915 0.909 0.545 CA 1.239 13 residues pruned to eliminate duplicates Z: 8 6.055 1.747 0.104 0.431 1.000 0.571 CB 1.275 Z: 9 5.364 1.505 0.581 0.387 0.750 0.500 CB 1.199 Z: 8 10.439 1.871 0.210 0.832 0.857 0.571 CB 1.526 8 residues pruned to eliminate duplicates Z: 13 13.121 1.796 0.757 0.730 0.917 0.667 CA 1.064 13 residues pruned to eliminate duplicates Z: 6 9.010 1.750 0.469 0.723 1.000 0.800 CB 1.281 Z: 8 5.430 1.773 -0.001 0.494 0.857 0.429 N 1.359 8 residues pruned to eliminate duplicates Z: 26 17.086 2.002 0.297 0.435 0.880 0.600 CA 1.600 26 residues pruned to eliminate duplicates Z: 17 15.704 1.712 0.671 0.867 0.938 0.750 CB 1.070 Z: 41 39.800 2.049 0.679 0.879 0.975 0.675 CA 1.361 41 residues pruned to eliminate duplicates Z: 9 3.645 1.578 0.206 0.306 0.750 0.500 O 1.120 Z: 24 21.698 1.854 0.432 0.833 0.957 0.783 CB 1.336 24 residues pruned to eliminate duplicates Z: 6 3.387 1.679 -0.024 0.611 1.000 0.800 CB 0.832 Z: 17 6.387 1.797 0.271 0.331 0.750 0.375 CB 1.122 16 residues pruned to eliminate duplicates Z: 38 30.868 1.889 0.849 0.889 0.919 0.622 CB 1.138 38 residues pruned to eliminate duplicates Z: 15 20.222 2.082 0.331 0.869 1.000 0.857 CB 1.424 15 residues pruned to eliminate duplicates Z: 9 8.341 1.936 0.339 0.592 0.750 0.750 CB 1.389 9 residues pruned to eliminate duplicates Z: 8 8.015 1.851 0.566 0.852 0.857 0.857 CB 0.902 Z: 18 9.867 1.714 0.531 0.435 0.765 0.706 N 1.275 12 residues pruned to eliminate duplicates Z: 8 9.069 2.182 0.355 0.436 0.857 0.571 CA 1.445 9 residues pruned to eliminate duplicates Z: 27 28.124 1.921 0.480 0.915 1.000 0.885 CB 1.371 27 residues pruned to eliminate duplicates Z: 25 26.648 1.939 0.592 0.861 0.917 0.708 CA 1.413 25 residues pruned to eliminate duplicates Z: 13 16.646 1.888 0.715 0.785 1.000 0.583 CA 1.154 13 residues pruned to eliminate duplicates Z: 20 27.387 2.026 0.646 0.845 1.000 0.632 CA 1.400 20 residues pruned to eliminate duplicates Z: 18 14.995 1.619 0.736 0.879 0.941 0.588 CB 0.997 18 residues pruned to eliminate duplicates Z: 17 11.725 1.871 0.265 0.562 0.812 0.625 N 1.435 17 residues pruned to eliminate duplicates Z: 6 7.478 1.797 -0.068 0.864 1.000 1.000 CB 1.464 Z: 22 19.503 2.068 0.451 0.610 0.952 0.714 CB 1.341 14 residues pruned to eliminate duplicates Z: 15 13.955 1.773 0.487 0.884 0.857 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 10 5.114 1.787 0.269 0.469 0.778 0.556 CA 0.998 10 residues pruned to eliminate duplicates Z: 17 16.763 1.722 0.605 0.884 1.000 0.938 CB 1.095 17 residues pruned to eliminate duplicates Z: 32 15.375 1.899 0.325 0.410 0.839 0.581 N 1.438 32 residues pruned to eliminate duplicates Z: 6 3.955 1.218 0.698 0.752 0.800 0.600 O 0.854 Z: 18 15.863 1.653 0.664 0.830 0.941 0.765 CB 1.117 17 residues pruned to eliminate duplicates Z: 15 15.692 1.789 0.504 0.856 1.000 0.643 CA 1.150 16 residues pruned to eliminate duplicates Z: 15 9.227 1.676 0.214 0.627 0.929 0.714 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 3.274 1.463 -0.003 0.514 0.833 0.500 O 1.085 Z: 14 8.279 1.793 0.551 0.524 0.769 0.538 CB 1.048 14 residues pruned to eliminate duplicates Z: 8 11.466 2.163 0.128 0.825 0.857 0.714 CA 1.565 8 residues pruned to eliminate duplicates Z: 14 9.000 1.814 0.210 0.520 0.923 0.462 CB 1.208 6 residues pruned to eliminate duplicates Z: 9 5.122 1.906 0.186 0.482 0.750 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 21 31.078 2.032 0.813 0.877 0.950 0.650 CA 1.442 21 residues pruned to eliminate duplicates Z: 12 7.486 1.736 0.264 0.481 0.909 0.455 CB 1.154 11 residues pruned to eliminate duplicates Z: 14 15.711 1.855 0.422 0.892 0.923 0.538 CB 1.286 14 residues pruned to eliminate duplicates Z: 7 9.394 1.669 0.343 0.725 1.000 0.833 CA 1.396 Z: 6 4.265 1.705 0.132 0.431 0.800 0.400 CB 1.326 3 residues pruned to eliminate duplicates Z: 17 8.562 1.963 0.337 0.374 0.750 0.562 CA 1.245 17 residues pruned to eliminate duplicates Z: 10 9.741 1.692 0.337 0.798 1.000 0.889 CB 1.105 10 residues pruned to eliminate duplicates Z: 12 5.323 1.532 0.559 0.363 0.727 0.455 CB 1.070 11 residues pruned to eliminate duplicates Z: 8 6.661 1.544 0.246 0.588 1.000 0.571 O 1.203 7 residues pruned to eliminate duplicates Z: 8 12.333 1.742 0.675 0.781 1.000 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 17 16.505 1.679 0.788 0.844 0.938 0.688 CB 1.090 17 residues pruned to eliminate duplicates Z: 16 16.676 1.805 0.550 0.850 1.000 0.667 CA 1.140 15 residues pruned to eliminate duplicates Z: 8 18.649 2.093 0.841 0.873 0.857 0.286 N 1.554 9 residues pruned to eliminate duplicates Z: 18 14.926 1.861 0.538 0.510 0.882 0.412 N 1.418 21 residues pruned to eliminate duplicates Z: 6 3.085 1.702 0.032 0.683 1.000 0.400 CB 0.664 6 residues pruned to eliminate duplicates Z: 17 13.818 1.706 0.553 0.898 0.938 0.688 CB 0.995 17 residues pruned to eliminate duplicates Z: 6 4.087 1.532 0.363 0.494 0.800 0.600 CB 1.101 Z: 19 12.069 1.912 0.375 0.438 0.889 0.611 CA 1.298 19 residues pruned to eliminate duplicates Z: 12 17.623 1.948 0.599 0.913 1.000 0.636 CA 1.208 11 residues pruned to eliminate duplicates Z: 11 19.702 2.047 0.727 0.777 0.900 0.700 CB 1.534 11 residues pruned to eliminate duplicates Z: 8 6.334 1.686 0.346 0.396 0.857 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 15 10.664 1.773 0.114 0.896 1.000 0.857 CA 1.033 15 residues pruned to eliminate duplicates Z: 12 3.114 1.397 0.299 0.309 0.909 0.273 CB 0.704 Z: 7 3.954 1.517 0.260 0.420 0.833 0.500 N 1.102 Z: 6 2.080 1.661 0.004 0.483 0.800 0.600 CB 0.710 Z: 6 4.211 1.816 -0.253 0.746 1.000 0.800 CB 1.115 Z: 6 10.100 1.899 0.537 0.793 1.000 0.800 CA 1.197 Z: 13 15.979 1.903 0.702 0.872 0.917 0.583 CA 1.132 13 residues pruned to eliminate duplicates Z: 16 12.155 1.878 0.280 0.548 0.867 0.800 CA 1.437 16 residues pruned to eliminate duplicates Z: 18 14.377 2.005 0.257 0.520 0.941 0.706 CA 1.440 18 residues pruned to eliminate duplicates Z: 14 8.267 1.657 0.594 0.654 0.692 0.385 CA 1.087 14 residues pruned to eliminate duplicates Z: 7 5.159 1.715 0.144 0.330 1.000 0.500 CA 1.293 6 1.263 1.254 0.456 0.549 0.800 0.600 C 0.369 ? Z: 15 13.442 1.843 0.480 0.841 1.000 0.786 CA 0.982 15 residues pruned to eliminate duplicates Z: 6 2.712 1.391 0.338 0.491 0.800 0.400 O 0.821 Z: 25 29.926 1.968 0.653 0.891 0.958 0.667 CB 1.409 25 residues pruned to eliminate duplicates Z: 12 10.404 1.825 0.286 0.516 0.909 0.818 CB 1.447 13 residues pruned to eliminate duplicates Z: 6 2.003 1.374 0.618 0.443 0.600 0.400 CB 0.713 Z: 6 14.121 2.069 0.487 0.781 1.000 0.600 CB 1.603 6 residues pruned to eliminate duplicates Z: 7 4.889 1.454 0.551 0.454 0.833 0.667 CB 1.113 Z: 12 14.179 1.762 0.530 0.819 1.000 1.000 CA 1.202 12 residues pruned to eliminate duplicates Z: 8 3.048 1.700 0.162 0.308 0.857 0.286 CB 0.843 Z: 9 15.333 2.075 0.222 0.895 1.000 1.000 CA 1.532 9 residues pruned to eliminate duplicates Z: 7 3.701 1.404 0.874 0.343 0.667 0.333 C 1.022 Z: 8 4.604 1.673 0.177 0.418 0.857 0.429 N 1.124 8 residues pruned to eliminate duplicates Z: 7 5.688 1.696 0.198 0.645 0.833 0.833 CB 1.198 5 residues pruned to eliminate duplicates Z: 8 7.401 1.566 0.454 0.558 1.000 0.429 O 1.161 Z: 9 8.651 2.069 0.174 0.471 0.875 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 7 5.931 1.642 -0.041 0.722 1.000 0.667 CB 1.258 6 residues pruned to eliminate duplicates Z: 22 26.855 2.003 0.662 0.865 1.000 0.905 CA 1.289 21 residues pruned to eliminate duplicates Z: 7 4.274 1.820 -0.174 0.696 1.000 0.667 N 0.970 7 residues pruned to eliminate duplicates Z: 7 8.825 1.909 0.233 0.631 1.000 0.833 CB 1.354 7 residues pruned to eliminate duplicates Z: 12 8.893 1.690 0.477 0.488 1.000 0.818 CB 1.087 13 residues pruned to eliminate duplicates Z: 36 36.612 2.068 0.452 0.891 1.000 0.829 CA 1.481 36 residues pruned to eliminate duplicates Z: 26 22.435 1.885 0.332 0.915 0.960 0.880 CA 1.315 26 residues pruned to eliminate duplicates Z: 9 7.221 1.884 0.178 0.898 1.000 1.000 CB 0.823 7 residues pruned to eliminate duplicates Z: 7 6.355 1.743 0.310 0.533 1.000 0.167 N 1.100 11 residues pruned to eliminate duplicates Z: 14 13.396 1.744 0.598 0.867 1.000 0.846 CA 0.975 14 residues pruned to eliminate duplicates Z: 16 12.907 1.897 0.294 0.560 0.933 0.600 CA 1.372 18 residues pruned to eliminate duplicates Z: 6 3.823 1.359 0.796 0.562 0.800 0.600 CA 0.824 Z: 17 26.611 2.055 0.897 0.864 1.000 0.875 CA 1.251 17 residues pruned to eliminate duplicates Z: 9 6.734 1.857 0.150 0.523 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 4.829 1.458 0.597 0.299 0.857 0.429 CB 1.145 Z: 8 2.557 1.214 0.250 0.345 0.857 0.571 CA 0.879 Z: 13 5.280 1.503 0.242 0.478 0.833 0.333 CB 1.002 Z: 8 9.480 1.963 0.452 0.699 1.000 0.857 CB 1.049 11 residues pruned to eliminate duplicates Z: 8 6.865 1.416 0.570 0.776 0.857 0.714 CA 1.067 Z: 9 4.056 1.738 -0.057 0.570 1.000 0.625 N 0.818 Z: 17 9.638 1.623 0.349 0.549 0.938 0.688 N 1.119 9 residues pruned to eliminate duplicates Z: 8 6.500 1.665 0.000 0.633 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 11 9.239 1.816 0.433 0.693 0.900 0.800 CA 1.046 11 residues pruned to eliminate duplicates Z: 22 19.584 1.908 0.392 0.839 1.000 0.905 CA 1.202 22 residues pruned to eliminate duplicates Z: 14 16.555 1.861 0.604 0.903 1.000 0.692 CA 1.096 14 residues pruned to eliminate duplicates Z: 18 26.679 2.044 0.807 0.838 0.941 0.588 CB 1.391 18 residues pruned to eliminate duplicates Z: 6 4.092 1.826 -0.034 0.457 0.800 0.600 C 1.355 6 residues pruned to eliminate duplicates Z: 11 10.257 1.688 0.335 0.725 1.000 0.600 CB 1.176 11 residues pruned to eliminate duplicates Z: 17 20.345 1.728 0.665 0.909 1.000 0.812 CB 1.254 18 residues pruned to eliminate duplicates Z: 42 39.317 1.977 0.887 0.894 0.927 0.537 CB 1.274 42 residues pruned to eliminate duplicates Z: 18 14.659 1.737 0.302 0.850 0.941 0.824 CB 1.237 18 residues pruned to eliminate duplicates Z: 9 4.341 1.608 0.701 0.339 0.875 0.375 CB 0.764 Z: 7 8.390 1.592 0.492 0.608 1.000 0.833 CA 1.301 7 residues pruned to eliminate duplicates Z: 10 6.952 1.629 0.573 0.371 0.778 0.556 N 1.335 10 residues pruned to eliminate duplicates Z: 12 7.919 1.696 0.107 0.544 1.000 0.636 CA 1.219 Z: 10 9.350 1.782 0.609 0.544 0.889 0.556 N 1.171 10 residues pruned to eliminate duplicates Z: 6 6.300 1.516 0.763 0.653 0.800 0.800 CA 1.143 6 residues pruned to eliminate duplicates Z: 9 12.943 1.758 0.536 0.843 1.000 1.000 N 1.262 9 residues pruned to eliminate duplicates Z: 11 8.425 1.546 0.462 0.522 0.900 0.500 CB 1.281 8 residues pruned to eliminate duplicates Z: 13 12.001 1.755 0.854 0.756 0.750 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 9 4.368 1.783 -0.195 0.413 1.000 0.625 CB 1.178 10 residues pruned to eliminate duplicates Z: 17 10.026 1.778 0.545 0.496 0.812 0.625 N 1.127 17 residues pruned to eliminate duplicates Z: 9 5.930 1.591 0.326 0.682 0.875 0.750 CA 0.961 6 residues pruned to eliminate duplicates Z: 7 3.835 1.334 0.130 0.441 1.000 0.333 CA 1.104 Z: 10 13.742 1.654 0.680 0.873 1.000 0.556 CB 1.200 8 residues pruned to eliminate duplicates Z: 13 10.831 1.914 0.186 0.789 1.000 0.500 CA 1.069 13 residues pruned to eliminate duplicates Z: 9 9.356 1.978 -0.098 0.896 1.000 1.000 CB 1.327 9 residues pruned to eliminate duplicates Z: 7 12.166 1.867 0.771 0.686 0.833 0.833 CA 1.519 7 residues pruned to eliminate duplicates Z: 7 10.458 1.667 0.763 0.857 1.000 1.000 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 7.399 1.881 0.138 0.487 1.000 0.500 CA 1.237 9 residues pruned to eliminate duplicates Z: 6 2.823 1.363 0.300 0.295 0.800 0.600 O 1.121 Z: 7 10.125 1.741 0.577 0.721 1.000 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 11 9.881 1.614 0.423 0.862 1.000 0.600 CB 0.998 11 residues pruned to eliminate duplicates Z: 31 17.818 1.937 0.408 0.441 0.867 0.600 CB 1.462 31 residues pruned to eliminate duplicates Z: 25 31.783 1.941 0.668 0.899 1.000 0.708 CB 1.432 26 residues pruned to eliminate duplicates Z: 10 3.848 1.648 0.458 0.182 0.667 0.444 CB 1.174 Z: 7 3.369 1.456 0.743 0.522 0.667 0.667 CB 0.795 7 residues pruned to eliminate duplicates Z: 7 4.101 1.739 0.359 0.361 1.000 0.500 N 0.823 7 residues pruned to eliminate duplicates Z: 27 11.019 1.620 0.417 0.411 0.846 0.577 CB 1.221 24 residues pruned to eliminate duplicates Z: 8 6.658 1.447 0.558 0.823 0.857 0.714 CB 0.985 7 residues pruned to eliminate duplicates Z: 16 8.728 1.855 0.292 0.383 0.800 0.667 CB 1.331 16 residues pruned to eliminate duplicates Z: 6 3.487 1.613 0.004 0.468 0.800 0.400 CB 1.243 Z: 36 14.969 1.855 0.496 0.510 0.771 0.629 CB 1.170 36 residues pruned to eliminate duplicates Z: 6 5.139 1.504 0.520 0.728 0.800 0.400 CB 1.024 Z: 9 2.603 1.216 0.604 0.293 0.875 0.375 O 0.680 Z: 14 21.257 2.055 0.696 0.924 1.000 1.000 CA 1.188 14 residues pruned to eliminate duplicates Z: 18 11.695 2.001 0.207 0.357 0.941 0.588 N 1.455 18 residues pruned to eliminate duplicates Z: 14 6.557 1.601 0.496 0.519 0.846 0.692 CB 0.881 Z: 11 11.415 1.827 0.566 0.902 1.000 0.800 CB 0.900 15 residues pruned to eliminate duplicates Z: 6 5.508 1.948 0.453 0.390 1.000 0.800 CA 0.978 6 residues pruned to eliminate duplicates Z: 14 11.706 1.781 0.748 0.796 0.692 0.462 CA 1.163 14 residues pruned to eliminate duplicates Z: 8 7.475 1.534 0.580 0.792 0.714 0.429 CA 1.264 8 residues pruned to eliminate duplicates Z: 18 11.195 2.035 0.135 0.453 0.882 0.588 CA 1.398 18 residues pruned to eliminate duplicates 6 1.509 1.171 0.528 0.297 0.600 0.400 CB 0.789 ? Z: 7 3.545 1.319 0.211 0.773 0.833 0.500 C 0.854 7 residues pruned to eliminate duplicates 6 1.859 1.459 0.666 0.215 0.600 0.400 N 0.797 ? Z: 9 9.518 1.675 0.707 0.674 0.875 0.625 CB 1.145 Z: 8 4.134 1.427 0.064 0.632 1.000 0.714 CB 0.909 8 residues pruned to eliminate duplicates Z: 17 12.935 1.702 0.204 0.917 1.000 0.875 CB 1.114 17 residues pruned to eliminate duplicates Z: 12 6.868 1.588 0.286 0.738 0.818 0.545 CB 1.000 12 residues pruned to eliminate duplicates 6 1.586 1.327 0.087 0.404 0.600 0.400 N 0.906 ? Z: 7 12.547 2.002 0.582 0.720 1.000 0.667 CA 1.326 7 residues pruned to eliminate duplicates Z: 10 7.854 1.680 0.438 0.808 0.778 0.444 CA 1.065 10 residues pruned to eliminate duplicates Z: 23 10.805 1.618 0.403 0.445 0.864 0.455 CB 1.244 23 residues pruned to eliminate duplicates Z: 7 4.677 1.673 0.716 0.327 0.667 0.333 CA 1.206 Z: 11 10.891 1.642 0.282 0.769 1.000 0.700 N 1.289 11 residues pruned to eliminate duplicates Z: 13 9.283 1.723 0.381 0.753 0.917 0.750 CA 0.981 13 residues pruned to eliminate duplicates Z: 14 29.129 2.110 1.086 0.931 1.000 0.385 CA 1.283 14 residues pruned to eliminate duplicates Z: 15 11.858 1.800 0.526 0.870 0.857 0.643 CA 0.982 15 residues pruned to eliminate duplicates Z: 15 20.737 1.982 0.729 0.831 0.929 0.571 CA 1.309 15 residues pruned to eliminate duplicates Z: 12 6.379 1.736 0.198 0.435 0.909 0.455 CB 1.088 12 residues pruned to eliminate duplicates Z: 8 10.527 1.803 0.356 0.875 1.000 0.857 CA 1.183 9 residues pruned to eliminate duplicates Z: 16 20.234 2.046 0.673 0.827 0.933 0.600 CB 1.232 16 residues pruned to eliminate duplicates Z: 9 9.976 1.782 0.509 0.861 0.875 0.875 CA 1.101 9 residues pruned to eliminate duplicates 6 0.992 1.058 0.190 0.565 0.600 0.400 O 0.552 ? Z: 18 25.935 1.951 0.640 0.854 1.000 0.647 CB 1.451 20 residues pruned to eliminate duplicates Z: 8 3.441 1.661 0.304 0.306 0.571 0.429 CB 1.302 Z: 34 33.091 1.914 0.837 0.901 0.970 0.515 CB 1.206 34 residues pruned to eliminate duplicates Z: 8 20.062 2.011 0.817 0.886 1.000 0.714 CB 1.497 10 residues pruned to eliminate duplicates Z: 7 3.076 1.512 0.170 0.248 0.833 0.500 N 1.138 Z: 6 3.295 1.414 0.600 0.487 0.600 0.400 O 1.099 Z: 18 8.242 1.657 0.326 0.409 0.941 0.588 CB 1.063 16 residues pruned to eliminate duplicates Z: 10 9.513 1.875 0.261 0.587 1.000 0.667 CA 1.234 11 residues pruned to eliminate duplicates Z: 28 16.489 1.957 0.276 0.479 0.889 0.630 CB 1.460 28 residues pruned to eliminate duplicates Z: 11 3.776 1.377 0.862 0.272 0.800 0.400 CB 0.754 11 residues pruned to eliminate duplicates Z: 6 4.742 1.525 0.476 0.483 1.000 0.400 N 0.958 7 residues pruned to eliminate duplicates Z: 8 5.622 1.381 0.848 0.711 1.000 0.857 CB 0.687 Z: 14 24.171 1.987 1.192 0.823 1.000 0.769 CB 1.163 14 residues pruned to eliminate duplicates Z: 6 4.481 1.809 0.099 0.656 1.000 0.600 CB 0.872 Z: 6 3.107 1.371 0.507 0.243 0.800 0.400 N 1.131 Z: 10 2.242 1.410 -0.043 0.275 0.778 0.444 CB 0.919 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.703 1.694 0.312 0.218 1.000 0.400 CA 1.318 6 residues pruned to eliminate duplicates Z: 8 15.127 2.033 0.634 0.750 0.857 0.571 CA 1.606 8 residues pruned to eliminate duplicates 6 1.199 1.094 0.579 0.239 0.800 0.800 N 0.525 ? Z: 6 3.252 1.589 0.392 0.370 0.800 0.600 CA 0.945 Z: 12 14.680 1.967 0.494 0.866 0.909 0.727 CA 1.214 12 residues pruned to eliminate duplicates Z: 25 15.032 1.703 0.782 0.484 0.875 0.417 CA 1.175 17 residues pruned to eliminate duplicates Z: 13 15.095 1.907 0.630 0.823 1.000 0.667 CA 1.060 13 residues pruned to eliminate duplicates Z: 14 12.296 1.863 0.550 0.582 0.923 0.615 CA 1.182 14 residues pruned to eliminate duplicates Z: 17 15.523 1.875 0.579 0.548 0.875 0.500 CA 1.429 17 residues pruned to eliminate duplicates Z: 14 11.415 1.803 0.471 0.604 0.923 0.308 CA 1.172 14 residues pruned to eliminate duplicates Z: 25 15.145 1.869 0.695 0.524 0.792 0.417 CA 1.204 46 residues pruned to eliminate duplicates Z: 12 3.550 1.651 0.249 0.263 0.545 0.182 CA 1.248 Z: 14 13.414 1.788 0.776 0.795 0.769 0.385 CA 1.176 12 residues pruned to eliminate duplicates Z: 13 19.121 1.899 0.909 0.830 1.000 0.417 CA 1.144 12 residues pruned to eliminate duplicates Z: 12 17.730 1.942 1.054 0.858 0.909 0.636 CA 1.086 14 residues pruned to eliminate duplicates Z: 7 9.911 1.596 1.054 0.490 1.000 0.667 N 1.247 7 residues pruned to eliminate duplicates Z: 11 6.924 1.698 0.485 0.506 0.700 0.600 CA 1.233 11 residues pruned to eliminate duplicates Z: 8 3.939 1.570 0.571 0.457 0.571 0.429 CB 1.104 8 residues pruned to eliminate duplicates Z: 6 4.645 1.761 -0.005 0.585 1.000 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 7 6.628 1.982 0.191 0.374 1.000 0.500 CA 1.311 8 residues pruned to eliminate duplicates Z: 6 3.305 1.566 0.371 0.278 0.800 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 24 19.322 2.081 0.295 0.468 0.913 0.609 N 1.692 23 residues pruned to eliminate duplicates Z: 6 2.505 1.282 0.405 0.370 0.800 0.400 N 0.893 6 residues pruned to eliminate duplicates Z: 25 17.184 2.023 0.229 0.456 0.917 0.667 N 1.610 25 residues pruned to eliminate duplicates Z: 25 17.343 2.049 0.340 0.465 0.875 0.583 N 1.527 25 residues pruned to eliminate duplicates Z: 28 18.673 2.004 0.395 0.455 0.889 0.556 N 1.515 28 residues pruned to eliminate duplicates Z: 33 21.096 1.973 0.299 0.545 0.906 0.531 CB 1.536 33 residues pruned to eliminate duplicates Z: 27 20.240 2.069 0.313 0.512 0.885 0.654 N 1.631 27 residues pruned to eliminate duplicates Z: 28 21.428 2.048 0.364 0.549 0.926 0.556 N 1.520 28 residues pruned to eliminate duplicates Z: 27 18.090 2.056 0.293 0.486 0.846 0.577 CB 1.600 27 residues pruned to eliminate duplicates Z: 30 22.855 2.059 0.249 0.579 0.966 0.655 N 1.585 30 residues pruned to eliminate duplicates Z: 40 20.983 1.961 0.336 0.553 0.821 0.487 N 1.484 40 residues pruned to eliminate duplicates Z: 26 20.795 2.034 0.359 0.506 0.920 0.600 N 1.626 26 residues pruned to eliminate duplicates Z: 42 26.303 1.930 0.470 0.580 0.927 0.537 CB 1.447 73 residues pruned to eliminate duplicates Z: 30 25.580 2.068 0.310 0.595 1.000 0.586 N 1.601 Z: 13 15.742 1.976 0.214 0.873 0.917 0.667 CB 1.504 13 residues pruned to eliminate duplicates Z: 30 21.912 2.060 0.300 0.572 0.897 0.621 N 1.581 30 residues pruned to eliminate duplicates Z: 38 21.540 1.978 0.406 0.542 0.865 0.595 CB 1.413 30 residues pruned to eliminate duplicates Z: 13 14.225 1.951 0.394 0.818 0.833 0.583 CB 1.374 13 residues pruned to eliminate duplicates Z: 32 20.572 1.992 0.321 0.597 0.871 0.581 N 1.470 32 residues pruned to eliminate duplicates Z: 33 20.954 1.964 0.305 0.557 0.938 0.500 N 1.458 33 residues pruned to eliminate duplicates Z: 42 26.104 1.959 0.407 0.605 0.902 0.537 CB 1.484 42 residues pruned to eliminate duplicates Z: 14 13.643 1.785 0.286 0.885 0.923 0.462 CA 1.290 14 residues pruned to eliminate duplicates Z: 11 9.566 1.724 0.711 0.660 0.700 0.600 CB 1.263 11 residues pruned to eliminate duplicates Z: 8 9.986 2.011 0.249 0.588 0.857 0.714 CA 1.612 8 residues pruned to eliminate duplicates Z: 9 11.324 1.884 0.484 0.740 0.750 0.500 CA 1.539 8 residues pruned to eliminate duplicates Z: 8 13.623 2.060 0.185 0.796 1.000 0.714 CB 1.628 8 residues pruned to eliminate duplicates Z: 10 14.002 1.814 0.642 0.756 0.889 0.667 N 1.404 11 residues pruned to eliminate duplicates Z: 11 11.047 1.807 0.470 0.860 0.700 0.600 CB 1.381 11 residues pruned to eliminate duplicates Z: 8 12.826 1.980 0.539 0.736 0.857 0.571 CA 1.501 8 residues pruned to eliminate duplicates Z: 8 16.508 2.007 0.651 0.713 1.000 0.571 CB 1.553 8 residues pruned to eliminate duplicates Z: 8 6.032 1.557 0.378 0.434 1.000 0.429 CB 1.138 8 residues pruned to eliminate duplicates Z: 11 10.834 1.637 0.745 0.797 0.800 0.400 CB 1.156 11 residues pruned to eliminate duplicates Z: 11 12.782 1.661 0.556 0.836 0.900 0.500 CB 1.301 11 residues pruned to eliminate duplicates Z: 11 13.255 1.655 0.639 0.841 1.000 0.600 CA 1.152 11 residues pruned to eliminate duplicates Z: 11 11.097 1.695 0.495 0.829 0.900 0.500 CA 1.158 11 residues pruned to eliminate duplicates Z: 14 8.079 1.617 0.450 0.483 0.846 0.538 CB 1.149 8 residues pruned to eliminate duplicates Z: 11 13.585 1.692 0.544 0.854 1.000 0.500 CA 1.215 11 residues pruned to eliminate duplicates Z: 13 10.778 1.546 0.627 0.696 0.917 0.417 CA 1.129 18 residues pruned to eliminate duplicates Z: 6 2.157 1.676 0.089 0.126 0.800 0.200 N 1.055 6 residues pruned to eliminate duplicates Z: 20 14.569 2.048 0.459 0.405 0.947 0.474 CA 1.304 20 residues pruned to eliminate duplicates Z: 19 11.840 1.955 0.457 0.382 0.944 0.500 CA 1.175 19 residues pruned to eliminate duplicates Z: 13 11.032 2.059 0.425 0.424 1.000 0.833 CA 1.174 13 residues pruned to eliminate duplicates Z: 20 13.276 1.981 0.445 0.382 0.947 0.368 CA 1.272 20 residues pruned to eliminate duplicates Z: 19 12.818 2.062 0.523 0.366 0.833 0.389 CA 1.333 19 residues pruned to eliminate duplicates Z: 18 9.995 1.988 0.325 0.329 0.882 0.471 CA 1.258 18 residues pruned to eliminate duplicates Z: 18 10.756 2.048 0.230 0.386 0.882 0.529 CA 1.323 18 residues pruned to eliminate duplicates Z: 18 12.533 1.977 0.317 0.502 0.882 0.529 CA 1.320 18 residues pruned to eliminate duplicates Z: 25 12.699 1.909 0.481 0.344 0.833 0.542 CA 1.304 25 residues pruned to eliminate duplicates Z: 18 11.389 2.087 0.379 0.339 0.882 0.471 CA 1.296 18 residues pruned to eliminate duplicates Z: 25 18.090 1.941 0.631 0.530 0.875 0.500 CA 1.294 25 residues pruned to eliminate duplicates Z: 27 17.918 1.914 0.605 0.515 0.846 0.500 CA 1.332 27 residues pruned to eliminate duplicates Z: 25 17.301 1.958 0.599 0.556 0.875 0.542 CA 1.221 25 residues pruned to eliminate duplicates Z: 24 15.591 2.013 0.450 0.546 0.826 0.391 CA 1.288 24 residues pruned to eliminate duplicates Z: 26 13.785 1.933 0.467 0.507 0.760 0.480 CA 1.270 26 residues pruned to eliminate duplicates Z: 26 14.098 1.944 0.309 0.542 0.880 0.520 CA 1.208 26 residues pruned to eliminate duplicates Z: 22 15.194 2.009 0.500 0.547 0.905 0.429 CA 1.162 22 residues pruned to eliminate duplicates Z: 24 17.396 2.023 0.540 0.532 0.826 0.391 CA 1.366 24 residues pruned to eliminate duplicates Z: 37 18.561 1.927 0.297 0.530 0.889 0.444 CA 1.351 47 residues pruned to eliminate duplicates Z: 8 5.147 1.901 0.392 0.435 0.857 0.286 CB 0.917 8 residues pruned to eliminate duplicates Z: 12 5.186 1.771 0.167 0.409 0.818 0.182 CB 1.017 12 residues pruned to eliminate duplicates Z: 17 13.592 1.867 0.547 0.583 0.875 0.438 CB 1.241 17 residues pruned to eliminate duplicates Z: 12 6.253 1.684 0.307 0.457 0.818 0.364 CB 1.095 12 residues pruned to eliminate duplicates Z: 12 4.678 1.729 0.248 0.372 0.818 0.364 CB 0.916 12 residues pruned to eliminate duplicates Z: 9 5.304 1.714 0.262 0.204 1.000 0.250 N 1.232 9 residues pruned to eliminate duplicates Z: 30 17.251 1.912 0.472 0.518 0.897 0.310 CB 1.247 30 residues pruned to eliminate duplicates Z: 11 17.331 2.069 0.481 0.779 1.000 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 13 15.694 2.013 0.455 0.629 1.000 0.500 CA 1.370 13 residues pruned to eliminate duplicates Z: 38 20.662 1.937 0.553 0.584 0.838 0.351 CB 1.243 37 residues pruned to eliminate duplicates Z: 12 11.063 1.812 0.618 0.759 0.818 0.545 CA 1.105 12 residues pruned to eliminate duplicates Z: 18 13.901 1.864 0.559 0.633 0.882 0.412 CB 1.160 18 residues pruned to eliminate duplicates Z: 18 14.206 1.947 0.644 0.610 0.882 0.471 CB 1.098 18 residues pruned to eliminate duplicates Z: 18 13.637 1.874 0.842 0.609 0.941 0.412 CB 0.919 18 residues pruned to eliminate duplicates Z: 9 5.025 1.640 0.434 0.509 0.875 0.375 CA 0.856 Z: 9 8.084 1.643 0.228 0.887 1.000 0.500 CA 1.022 9 residues pruned to eliminate duplicates Z: 8 6.063 1.593 0.829 0.821 0.714 0.429 CA 0.834 8 residues pruned to eliminate duplicates Z: 10 4.706 1.509 0.599 0.428 0.778 0.222 CA 0.900 10 residues pruned to eliminate duplicates Z: 10 8.655 1.570 0.672 0.646 0.889 0.333 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 7.044 1.572 0.661 0.785 1.000 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 16 14.720 1.778 0.785 0.590 0.933 0.667 CB 1.177 17 residues pruned to eliminate duplicates Z: 6 2.471 1.725 0.512 0.285 0.600 0.200 CA 0.900 6 residues pruned to eliminate duplicates Z: 16 14.982 1.981 0.798 0.530 0.800 0.600 CA 1.318 14 residues pruned to eliminate duplicates Z: 6 3.779 1.572 0.100 0.428 1.000 0.600 CA 1.053 6 residues pruned to eliminate duplicates Z: 19 14.477 1.878 0.438 0.475 0.944 0.556 CB 1.371 31 residues pruned to eliminate duplicates Z: 6 3.988 1.813 0.807 0.338 0.800 0.600 CB 0.812 Z: 18 17.246 1.837 0.556 0.728 1.000 0.647 CA 1.192 24 residues pruned to eliminate duplicates Z: 30 14.593 1.846 0.365 0.393 0.862 0.483 CB 1.397 30 residues pruned to eliminate duplicates Z: 19 16.322 1.917 0.545 0.535 0.944 0.667 CA 1.329 19 residues pruned to eliminate duplicates Z: 29 13.679 1.814 0.329 0.405 0.964 0.464 CB 1.229 29 residues pruned to eliminate duplicates Z: 48 19.046 1.826 0.397 0.455 0.894 0.426 CB 1.277 48 residues pruned to eliminate duplicates Z: 22 17.512 1.934 0.390 0.672 1.000 0.619 CA 1.212 22 residues pruned to eliminate duplicates Z: 34 16.603 1.895 0.386 0.465 0.848 0.455 CA 1.344 34 residues pruned to eliminate duplicates Z: 21 19.982 1.891 0.486 0.676 1.000 0.700 CA 1.351 21 residues pruned to eliminate duplicates Z: 28 18.371 1.850 0.467 0.596 0.926 0.481 CB 1.284 28 residues pruned to eliminate duplicates Z: 13 12.639 1.748 0.790 0.708 0.833 0.750 CA 1.158 13 residues pruned to eliminate duplicates Z: 27 19.870 1.890 0.480 0.571 0.923 0.577 CB 1.409 27 residues pruned to eliminate duplicates Z: 30 19.943 1.852 0.531 0.563 0.931 0.586 CB 1.321 30 residues pruned to eliminate duplicates Z: 33 23.902 1.949 0.525 0.613 0.906 0.531 CB 1.409 32 residues pruned to eliminate duplicates Z: 14 13.484 1.872 0.492 0.876 0.923 0.462 CA 1.055 14 residues pruned to eliminate duplicates Z: 25 20.543 1.920 0.422 0.600 1.000 0.625 CB 1.395 25 residues pruned to eliminate duplicates Z: 38 23.641 1.935 0.466 0.554 0.919 0.568 CB 1.414 38 residues pruned to eliminate duplicates Z: 34 20.390 1.939 0.405 0.622 0.788 0.606 CA 1.474 34 residues pruned to eliminate duplicates Z: 36 19.335 1.924 0.394 0.532 0.857 0.514 CB 1.378 36 residues pruned to eliminate duplicates Z: 9 13.742 2.215 0.223 0.750 0.875 0.625 CA 1.639 10 residues pruned to eliminate duplicates Z: 9 12.699 2.090 0.170 0.868 0.875 0.500 CB 1.534 8 residues pruned to eliminate duplicates Z: 9 18.372 2.135 0.327 0.875 1.000 0.375 CA 1.668 9 residues pruned to eliminate duplicates Z: 8 17.520 2.176 0.491 0.885 0.857 0.714 CA 1.719 8 residues pruned to eliminate duplicates Z: 12 9.380 2.007 0.232 0.517 0.818 0.455 CA 1.375 12 residues pruned to eliminate duplicates Z: 12 12.096 2.026 0.460 0.607 0.818 0.545 CA 1.361 12 residues pruned to eliminate duplicates Z: 10 15.033 2.199 0.320 0.674 0.889 0.778 CA 1.655 10 residues pruned to eliminate duplicates Z: 11 15.044 2.127 0.517 0.581 0.900 0.600 CB 1.515 11 residues pruned to eliminate duplicates Z: 13 11.339 1.936 0.729 0.511 0.750 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 23 24.496 1.978 0.700 0.738 0.864 0.636 CA 1.453 23 residues pruned to eliminate duplicates Z: 12 13.724 1.994 0.660 0.680 0.818 0.364 CB 1.295 12 residues pruned to eliminate duplicates Z: 15 9.089 1.935 0.415 0.576 0.714 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 18 10.596 1.989 0.212 0.533 0.765 0.706 CB 1.350 18 residues pruned to eliminate duplicates Z: 21 25.311 2.044 0.655 0.705 0.900 0.850 CA 1.542 21 residues pruned to eliminate duplicates Z: 20 26.662 2.094 0.520 0.843 0.895 0.632 CA 1.599 20 residues pruned to eliminate duplicates Z: 21 21.670 2.107 0.278 0.743 1.000 0.850 CB 1.447 21 residues pruned to eliminate duplicates Z: 18 27.358 2.092 0.625 0.819 1.000 0.765 CA 1.479 18 residues pruned to eliminate duplicates Z: 29 26.189 1.922 0.739 0.787 0.821 0.607 CB 1.401 29 residues pruned to eliminate duplicates Z: 15 27.248 2.170 0.630 0.918 0.857 0.714 CA 1.694 15 residues pruned to eliminate duplicates Z: 19 32.929 2.159 0.735 0.909 0.944 0.722 CB 1.556 19 residues pruned to eliminate duplicates Z: 16 28.034 2.104 0.726 0.842 0.933 0.533 CB 1.592 16 residues pruned to eliminate duplicates Z: 21 27.185 2.059 0.845 0.828 0.950 0.850 CB 1.268 22 residues pruned to eliminate duplicates Z: 42 39.568 2.043 0.569 0.899 0.951 0.854 CB 1.449 42 residues pruned to eliminate duplicates Z: 14 27.499 2.126 0.981 0.789 1.000 0.692 CB 1.404 14 residues pruned to eliminate duplicates Z: 18 28.141 2.029 0.949 0.768 0.882 0.471 CB 1.542 18 residues pruned to eliminate duplicates Z: 17 22.023 2.082 0.764 0.778 0.875 0.625 CB 1.340 17 residues pruned to eliminate duplicates Z: 23 21.326 1.894 0.773 0.598 0.864 0.591 N 1.428 23 residues pruned to eliminate duplicates Z: 16 33.767 2.153 0.697 0.886 1.000 0.600 CB 1.721 16 residues pruned to eliminate duplicates Z: 34 31.941 1.959 0.719 0.822 0.970 0.727 CB 1.288 34 residues pruned to eliminate duplicates Z: 24 27.773 2.035 0.566 0.884 0.957 0.652 CB 1.372 24 residues pruned to eliminate duplicates Z: 18 14.377 1.891 0.583 0.602 0.824 0.529 CB 1.284 18 residues pruned to eliminate duplicates Z: 22 24.544 2.076 0.547 0.786 0.905 0.714 CB 1.433 22 residues pruned to eliminate duplicates Z: 16 13.952 1.872 0.439 0.731 0.867 0.800 CB 1.253 16 residues pruned to eliminate duplicates Z: 41 29.563 1.966 0.690 0.678 0.875 0.550 CA 1.365 41 residues pruned to eliminate duplicates Z: 30 27.094 1.923 0.801 0.830 0.862 0.621 CB 1.267 30 residues pruned to eliminate duplicates Z: 17 11.670 1.875 0.433 0.694 0.812 0.562 CB 1.119 17 residues pruned to eliminate duplicates Z: 11 11.741 1.920 0.422 0.768 0.900 0.800 CB 1.192 11 residues pruned to eliminate duplicates Z: 30 19.014 1.841 0.443 0.693 0.931 0.724 CA 1.197 30 residues pruned to eliminate duplicates Z: 21 25.078 1.940 0.852 0.710 0.850 0.450 N 1.518 21 residues pruned to eliminate duplicates Z: 20 25.089 1.886 1.009 0.696 0.947 0.632 CA 1.341 20 residues pruned to eliminate duplicates Z: 17 33.153 1.993 1.437 0.830 0.938 0.625 CA 1.368 17 residues pruned to eliminate duplicates Z: 16 35.683 2.096 1.083 0.878 1.000 0.400 CB 1.532 16 residues pruned to eliminate duplicates Z: 27 29.654 1.934 0.965 0.728 0.962 0.615 CA 1.296 27 residues pruned to eliminate duplicates Z: 16 27.174 2.068 1.096 0.816 0.933 0.533 CA 1.318 16 residues pruned to eliminate duplicates Z: 15 34.508 2.132 1.272 0.862 0.929 0.571 CA 1.505 15 residues pruned to eliminate duplicates Z: 16 27.549 2.001 1.244 0.821 0.933 0.600 CA 1.286 16 residues pruned to eliminate duplicates Z: 20 29.156 1.951 1.155 0.687 1.000 0.368 CA 1.341 20 residues pruned to eliminate duplicates Z: 31 34.131 1.975 0.951 0.713 0.900 0.433 CA 1.482 31 residues pruned to eliminate duplicates Z: 18 33.449 2.018 1.346 0.794 0.941 0.412 CB 1.407 18 residues pruned to eliminate duplicates Z: 16 29.542 2.068 1.182 0.838 1.000 0.800 CA 1.263 16 residues pruned to eliminate duplicates Z: 15 33.486 2.117 1.246 0.888 1.000 0.429 CA 1.356 15 residues pruned to eliminate duplicates Z: 10 6.770 1.596 0.144 0.647 1.000 0.889 CB 1.077 Z: 8 3.460 1.444 -0.022 0.581 1.000 0.857 CB 0.857 7 residues pruned to eliminate duplicates Z: 6 3.510 1.365 0.422 0.368 1.000 0.600 CA 0.932 6 residues pruned to eliminate duplicates Z: 9 8.574 1.988 0.263 0.510 1.000 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 13 9.667 1.929 0.243 0.646 0.917 0.417 CB 1.108 13 residues pruned to eliminate duplicates Z: 7 10.832 2.074 0.838 0.728 0.833 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 8.633 1.936 0.311 0.652 0.833 0.333 N 1.447 7 residues pruned to eliminate duplicates Z: 6 7.807 2.031 0.413 0.813 0.800 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 8 6.209 1.897 0.244 0.525 0.857 0.429 CB 1.132 8 residues pruned to eliminate duplicates Z: 9 5.003 1.967 0.010 0.752 0.875 0.875 CB 0.813 9 residues pruned to eliminate duplicates Z: 9 6.107 1.713 0.395 0.363 0.875 0.250 CA 1.197 9 residues pruned to eliminate duplicates Z: 6 4.817 1.911 0.008 0.479 1.000 0.600 CB 1.143 5 residues pruned to eliminate duplicates Z: 6 3.705 1.727 0.057 0.751 1.000 1.000 CB 0.726 6 residues pruned to eliminate duplicates Z: 6 4.188 1.867 0.352 0.282 0.800 0.400 CA 1.185 6 residues pruned to eliminate duplicates Z: 17 7.416 1.722 0.219 0.365 0.875 0.375 CA 1.168 4 residues pruned to eliminate duplicates Z: 11 5.447 1.614 0.373 0.409 0.800 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 15 7.409 1.736 0.310 0.289 0.929 0.429 CB 1.189 15 residues pruned to eliminate duplicates Z: 10 4.052 1.543 0.544 0.294 1.000 0.556 N 0.714 10 residues pruned to eliminate duplicates Z: 9 5.280 1.512 0.492 0.454 0.875 0.500 N 0.991 9 residues pruned to eliminate duplicates Z: 7 2.801 1.413 0.558 0.349 0.667 0.333 CB 0.918 Z: 10 9.410 1.748 0.078 0.751 1.000 0.667 CB 1.331 26 residues pruned to eliminate duplicates Z: 14 8.878 1.732 0.279 0.505 0.769 0.538 CA 1.438 16 residues pruned to eliminate duplicates Z: 10 10.447 1.677 0.402 0.832 1.000 0.889 CB 1.112 10 residues pruned to eliminate duplicates Z: 12 8.513 1.697 0.226 0.519 1.000 0.364 CB 1.211 12 residues pruned to eliminate duplicates Z: 11 12.766 1.814 0.678 0.548 0.900 0.500 CB 1.406 11 residues pruned to eliminate duplicates Z: 11 11.949 1.807 0.355 0.559 1.000 0.700 CB 1.457 11 residues pruned to eliminate duplicates Z: 11 10.648 1.813 0.342 0.520 1.000 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 13 9.595 1.729 0.611 0.370 0.917 0.333 CB 1.246 13 residues pruned to eliminate duplicates Z: 10 8.114 1.839 0.317 0.443 1.000 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 13 7.165 1.764 0.192 0.454 0.833 0.333 CB 1.238 13 residues pruned to eliminate duplicates Z: 20 11.800 1.787 0.432 0.482 0.842 0.526 CB 1.279 20 residues pruned to eliminate duplicates Z: 22 11.792 1.793 0.272 0.562 0.857 0.476 CB 1.240 22 residues pruned to eliminate duplicates Z: 15 6.169 1.712 0.226 0.418 0.786 0.357 CB 1.089 15 residues pruned to eliminate duplicates Z: 10 9.216 1.620 0.331 0.693 0.889 0.667 CA 1.344 10 residues pruned to eliminate duplicates Z: 11 11.122 1.727 0.351 0.664 0.900 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 11 12.592 1.623 0.681 0.663 1.000 0.700 CB 1.255 11 residues pruned to eliminate duplicates Z: 10 14.272 1.803 0.484 0.757 1.000 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 10 12.778 1.763 0.562 0.707 1.000 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 11.394 1.707 0.418 0.644 0.909 0.636 CB 1.364 12 residues pruned to eliminate duplicates Z: 12 11.817 1.656 0.410 0.675 0.909 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 15 9.077 1.588 0.377 0.575 0.786 0.643 CB 1.313 15 residues pruned to eliminate duplicates 10 1.539 1.311 0.462 0.056 0.556 0.111 CB 0.868 ? Z: 13 9.467 1.648 0.467 0.562 0.833 0.417 CB 1.277 13 residues pruned to eliminate duplicates Z: 8 6.966 1.929 0.317 0.518 0.714 0.714 CB 1.426 Z: 7 6.613 1.724 0.313 0.516 0.833 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 10 4.716 1.949 0.351 0.423 0.667 0.667 CB 0.970 10 residues pruned to eliminate duplicates Z: 8 10.254 2.187 0.269 0.572 1.000 0.857 CB 1.303 16 residues pruned to eliminate duplicates Z: 8 7.868 1.802 0.378 0.441 1.000 0.571 N 1.273 8 residues pruned to eliminate duplicates Z: 9 7.509 1.752 0.332 0.391 0.875 0.750 N 1.459 9 residues pruned to eliminate duplicates Z: 21 16.174 1.817 0.571 0.489 0.950 0.550 CA 1.348 21 residues pruned to eliminate duplicates Z: 9 6.905 1.828 0.350 0.559 0.875 0.375 N 1.068 9 residues pruned to eliminate duplicates Z: 17 12.675 1.857 0.443 0.505 0.875 0.625 N 1.345 17 residues pruned to eliminate duplicates Z: 16 18.472 1.914 0.670 0.586 0.933 0.667 N 1.471 16 residues pruned to eliminate duplicates Z: 21 12.441 1.828 0.530 0.439 0.850 0.500 N 1.247 21 residues pruned to eliminate duplicates Z: 16 13.122 1.877 0.512 0.580 0.867 0.667 N 1.276 16 residues pruned to eliminate duplicates Z: 18 13.871 1.814 0.526 0.562 0.882 0.588 N 1.297 18 residues pruned to eliminate duplicates Z: 18 10.745 1.828 0.198 0.531 0.882 0.471 N 1.308 18 residues pruned to eliminate duplicates Z: 17 13.132 1.854 0.547 0.555 0.875 0.688 N 1.240 17 residues pruned to eliminate duplicates Z: 16 10.738 1.825 0.324 0.553 0.867 0.467 N 1.258 16 residues pruned to eliminate duplicates Z: 36 21.747 1.952 0.460 0.524 0.857 0.543 CB 1.470 43 residues pruned to eliminate duplicates Z: 19 18.954 2.088 0.283 0.706 1.000 0.722 CB 1.382 19 residues pruned to eliminate duplicates Z: 19 21.539 2.074 0.666 0.612 1.000 0.444 CB 1.322 19 residues pruned to eliminate duplicates Z: 20 21.415 2.147 0.349 0.690 1.000 0.737 CB 1.425 20 residues pruned to eliminate duplicates Z: 20 21.235 2.068 0.648 0.646 0.895 0.632 CB 1.394 20 residues pruned to eliminate duplicates Z: 25 17.270 2.079 0.354 0.565 0.917 0.542 CB 1.283 25 residues pruned to eliminate duplicates Z: 21 17.296 2.051 0.516 0.573 0.950 0.550 CB 1.220 21 residues pruned to eliminate duplicates Z: 22 14.269 2.013 0.387 0.556 0.905 0.619 CB 1.168 22 residues pruned to eliminate duplicates Z: 24 22.435 2.026 0.472 0.633 1.000 0.609 CB 1.385 24 residues pruned to eliminate duplicates Z: 27 22.366 2.050 0.410 0.603 0.962 0.577 CB 1.431 27 residues pruned to eliminate duplicates Z: 28 22.806 2.031 0.450 0.551 0.963 0.556 CB 1.472 26 residues pruned to eliminate duplicates Z: 16 26.336 2.108 0.664 0.817 1.000 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 29 25.414 1.999 0.587 0.589 0.964 0.607 CB 1.441 29 residues pruned to eliminate duplicates Z: 26 25.199 2.091 0.458 0.652 0.960 0.520 CB 1.494 27 residues pruned to eliminate duplicates Z: 6 7.615 1.674 0.378 0.827 1.000 1.000 N 1.112 6 residues pruned to eliminate duplicates Z: 28 26.163 2.048 0.598 0.613 1.000 0.556 CB 1.383 28 residues pruned to eliminate duplicates Z: 26 24.218 2.100 0.428 0.662 1.000 0.640 CB 1.390 26 residues pruned to eliminate duplicates 359 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 47 D: 8 E: 8 F: 8 G: 10 H: 13 I: 10 J: 12 K: 38 L: 7 M: 7 N: 36 O: 40 P: 9 Q: 39 R: 44 CC for partial structure against native data = 25.55 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.468, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2866 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 566 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 30.201 2.073 0.922 0.872 0.875 0.583 CB 1.288 B: 30 36.933 2.039 0.623 0.916 1.000 0.828 CB 1.463 25 residues pruned to eliminate duplicates C: 22 29.559 2.064 0.485 0.901 1.000 0.905 CB 1.502 22 residues pruned to eliminate duplicates D: 8 9.820 2.033 0.064 0.824 0.857 0.857 CB 1.512 E: 25 38.046 2.109 0.668 0.914 1.000 0.792 CB 1.562 25 residues pruned to eliminate duplicates F: 6 5.664 1.819 0.146 0.761 0.800 0.600 CA 1.204 G: 19 18.377 2.045 0.315 0.742 0.944 0.556 CA 1.374 H: 17 23.433 2.023 0.926 0.881 0.938 0.625 CA 1.161 I: 11 13.807 1.868 0.364 0.923 1.000 0.800 CB 1.203 8 residues pruned to eliminate duplicates J: 7 4.314 1.960 -0.227 0.802 0.833 0.667 CB 1.072 7 residues pruned to eliminate duplicates K: 19 21.652 2.059 0.355 0.770 0.944 0.778 CA 1.524 19 residues pruned to eliminate duplicates L: 7 9.939 1.944 0.403 0.883 0.833 0.667 CA 1.291 M: 16 20.032 2.104 0.169 0.891 1.000 0.933 CB 1.511 16 residues pruned to eliminate duplicates N: 20 19.768 1.957 0.413 0.748 0.947 0.684 CB 1.387 19 residues pruned to eliminate duplicates O: 19 18.000 2.069 0.319 0.751 0.889 0.556 CB 1.398 19 residues pruned to eliminate duplicates P: 36 26.439 2.057 0.483 0.544 0.943 0.657 CB 1.488 36 residues pruned to eliminate duplicates Q: 9 3.568 1.643 0.188 0.293 0.750 0.375 CA 1.086 R: 26 29.522 2.025 0.406 0.896 1.000 0.800 CB 1.486 26 residues pruned to eliminate duplicates S: 25 39.430 2.072 0.939 0.906 0.958 0.750 CB 1.487 26 residues pruned to eliminate duplicates T: 13 15.597 1.983 0.605 0.795 0.833 0.417 CB 1.311 U: 7 12.683 1.984 0.418 0.614 1.000 0.667 CA 1.653 V: 16 20.954 2.047 0.967 0.876 0.933 0.733 CA 1.046 16 residues pruned to eliminate duplicates W: 28 17.416 2.017 0.272 0.488 0.889 0.593 CB 1.488 7 residues pruned to eliminate duplicates X: 29 41.977 1.990 0.861 0.900 0.964 0.750 CA 1.587 29 residues pruned to eliminate duplicates Y: 9 7.703 1.706 0.409 0.471 0.875 0.625 CB 1.333 8 residues pruned to eliminate duplicates Z: 14 26.260 2.058 1.252 0.890 0.923 0.308 CA 1.224 15 residues pruned to eliminate duplicates Z: 8 6.847 2.191 0.070 0.481 0.857 0.714 CB 1.314 Z: 24 13.307 1.875 0.408 0.441 0.913 0.522 CA 1.223 Z: 13 9.110 2.072 0.333 0.318 0.833 0.333 CA 1.397 13 residues pruned to eliminate duplicates Z: 7 17.699 2.237 0.388 0.850 1.000 0.500 CA 1.724 7 residues pruned to eliminate duplicates Z: 14 11.859 1.845 0.451 0.794 0.923 0.692 CA 1.029 Z: 25 21.406 2.084 0.404 0.511 0.917 0.708 CB 1.611 29 residues pruned to eliminate duplicates Z: 18 19.379 1.670 0.745 0.888 1.000 0.647 CB 1.161 Z: 9 12.716 1.860 0.872 0.689 0.750 0.500 CA 1.448 Z: 9 12.818 1.910 0.422 0.854 0.875 0.750 CA 1.407 7 residues pruned to eliminate duplicates Z: 26 11.439 1.877 0.294 0.362 0.840 0.520 CB 1.301 28 residues pruned to eliminate duplicates Z: 16 13.830 1.866 0.446 0.753 0.933 0.733 CA 1.132 14 residues pruned to eliminate duplicates Z: 16 14.304 1.658 0.321 0.861 0.933 0.667 CB 1.327 16 residues pruned to eliminate duplicates Z: 14 22.834 2.020 1.206 0.901 0.923 0.615 CA 1.099 13 residues pruned to eliminate duplicates Z: 9 5.616 1.770 0.133 0.457 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 14 19.860 1.870 0.721 0.885 1.000 0.615 CA 1.236 14 residues pruned to eliminate duplicates Z: 14 23.935 2.092 1.094 0.903 0.923 0.462 CA 1.171 14 residues pruned to eliminate duplicates Z: 15 14.561 1.821 0.133 0.848 1.000 0.643 CB 1.399 15 residues pruned to eliminate duplicates Z: 15 23.324 2.049 0.982 0.892 0.929 0.500 CA 1.188 15 residues pruned to eliminate duplicates Z: 25 19.268 2.031 0.341 0.496 0.917 0.625 N 1.581 25 residues pruned to eliminate duplicates Z: 48 35.598 1.992 0.425 0.899 1.000 0.851 CA 1.307 45 residues pruned to eliminate duplicates Z: 34 32.394 2.028 0.429 0.913 1.000 0.848 CB 1.377 34 residues pruned to eliminate duplicates Z: 16 13.540 1.732 0.567 0.802 0.933 0.267 CA 1.060 16 residues pruned to eliminate duplicates Z: 15 14.607 1.730 0.536 0.780 0.857 0.571 CB 1.338 14 residues pruned to eliminate duplicates Z: 10 7.659 1.894 -0.215 0.774 1.000 0.778 N 1.348 Z: 29 21.006 1.875 0.544 0.593 0.929 0.571 CA 1.351 Z: 16 26.296 2.043 0.941 0.901 1.000 0.600 CA 1.222 16 residues pruned to eliminate duplicates Z: 9 18.636 2.050 0.574 0.879 0.875 0.625 C 1.693 9 residues pruned to eliminate duplicates Z: 11 10.123 1.844 0.544 0.447 0.900 0.500 CB 1.319 8 residues pruned to eliminate duplicates Z: 19 13.159 1.708 0.202 0.855 1.000 0.722 CA 1.115 16 residues pruned to eliminate duplicates Z: 19 9.137 1.699 0.321 0.415 0.778 0.556 CB 1.348 Z: 11 19.327 2.163 0.709 0.900 0.800 0.600 CA 1.476 11 residues pruned to eliminate duplicates Z: 9 9.800 1.810 0.268 0.696 1.000 0.875 N 1.262 Z: 17 19.490 2.072 0.216 0.860 0.938 0.812 CB 1.517 17 residues pruned to eliminate duplicates Z: 15 27.010 2.121 0.601 0.926 1.000 0.643 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 6.824 1.769 0.489 0.561 0.800 0.600 CB 1.365 6 residues pruned to eliminate duplicates Z: 21 25.972 1.931 0.722 0.871 1.000 0.800 CB 1.275 21 residues pruned to eliminate duplicates Z: 14 13.292 1.939 0.239 0.827 0.923 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 8 5.259 1.779 0.099 0.502 0.857 0.571 CB 1.184 8 residues pruned to eliminate duplicates Z: 7 7.560 1.860 0.380 0.710 1.000 0.833 N 0.994 7 residues pruned to eliminate duplicates Z: 19 12.705 1.794 0.318 0.523 0.889 0.500 CA 1.392 Z: 14 15.194 1.910 0.497 0.841 1.000 0.769 CA 1.099 14 residues pruned to eliminate duplicates Z: 10 16.780 1.994 0.547 0.893 0.889 0.556 CA 1.465 9 residues pruned to eliminate duplicates Z: 11 10.013 1.677 0.410 0.653 1.000 0.500 N 1.161 12 residues pruned to eliminate duplicates Z: 13 21.055 2.075 1.066 0.895 0.917 0.667 CB 1.109 13 residues pruned to eliminate duplicates Z: 10 12.667 1.799 0.236 0.893 1.000 1.000 CB 1.363 10 residues pruned to eliminate duplicates Z: 14 6.665 1.549 0.353 0.428 0.769 0.615 N 1.235 8 residues pruned to eliminate duplicates Z: 21 26.044 2.007 0.647 0.749 0.950 0.550 N 1.485 31 residues pruned to eliminate duplicates Z: 13 13.864 1.743 0.886 0.805 0.917 0.667 CB 1.018 Z: 29 17.565 1.955 0.314 0.469 0.857 0.607 CB 1.555 29 residues pruned to eliminate duplicates Z: 12 11.868 2.088 0.488 0.839 0.909 0.636 CA 0.946 12 residues pruned to eliminate duplicates Z: 6 6.654 1.816 0.102 0.817 0.800 0.400 C 1.411 6 residues pruned to eliminate duplicates Z: 26 9.480 1.704 0.401 0.381 0.880 0.560 CB 1.024 19 residues pruned to eliminate duplicates Z: 15 16.689 1.844 0.668 0.828 0.929 0.929 CA 1.177 15 residues pruned to eliminate duplicates Z: 9 16.174 2.013 0.542 0.899 1.000 1.000 CB 1.317 10 residues pruned to eliminate duplicates Z: 11 16.335 1.894 0.557 0.825 1.000 0.700 CA 1.321 12 residues pruned to eliminate duplicates Z: 11 14.981 1.847 0.807 0.889 0.900 0.600 CB 1.136 10 residues pruned to eliminate duplicates Z: 13 15.121 1.993 0.504 0.819 0.750 0.500 CB 1.473 14 residues pruned to eliminate duplicates Z: 10 9.307 1.930 0.080 0.918 0.889 0.778 CB 1.181 10 residues pruned to eliminate duplicates Z: 10 8.771 1.575 0.202 0.853 0.889 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 36 24.713 2.041 0.484 0.535 0.886 0.743 CB 1.505 66 residues pruned to eliminate duplicates Z: 13 14.058 1.995 0.411 0.874 1.000 0.833 CA 1.049 13 residues pruned to eliminate duplicates Z: 25 35.871 2.070 0.764 0.903 0.917 0.708 CA 1.559 25 residues pruned to eliminate duplicates Z: 12 14.109 1.828 0.584 0.724 0.909 0.545 CA 1.321 12 residues pruned to eliminate duplicates Z: 17 20.584 2.063 0.324 0.860 0.938 0.688 CB 1.478 17 residues pruned to eliminate duplicates Z: 20 20.551 1.962 0.360 0.736 1.000 0.684 CA 1.429 20 residues pruned to eliminate duplicates Z: 19 20.949 2.047 0.442 0.591 0.944 0.722 CB 1.623 Z: 10 5.979 1.881 0.123 0.392 1.000 0.556 CB 1.058 10 residues pruned to eliminate duplicates Z: 15 16.780 1.800 0.472 0.874 1.000 0.857 CB 1.232 8 residues pruned to eliminate duplicates Z: 11 11.283 1.857 0.268 0.890 0.900 0.700 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 16.679 2.072 0.567 0.857 0.857 0.857 CB 1.670 8 residues pruned to eliminate duplicates Z: 11 11.397 1.856 0.509 0.429 1.000 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 13 16.307 1.797 0.843 0.750 0.917 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 11 11.980 2.048 0.350 0.877 1.000 0.900 CB 0.995 11 residues pruned to eliminate duplicates Z: 19 15.616 2.016 0.512 0.630 0.833 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 14 22.215 1.785 0.764 0.919 1.000 0.462 CB 1.379 15 residues pruned to eliminate duplicates Z: 14 15.708 1.867 0.344 0.906 0.923 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 9 5.750 1.707 0.428 0.599 0.750 0.500 CA 1.012 9 residues pruned to eliminate duplicates Z: 26 21.468 2.097 0.308 0.655 0.960 0.720 CB 1.411 18 residues pruned to eliminate duplicates Z: 6 2.317 1.536 0.093 0.499 0.800 0.400 CB 0.772 Z: 47 46.035 2.056 0.869 0.890 0.913 0.674 CB 1.391 48 residues pruned to eliminate duplicates Z: 9 6.789 1.836 0.246 0.433 0.875 0.375 CA 1.285 Z: 20 17.353 2.116 0.274 0.627 0.947 0.737 CB 1.383 19 residues pruned to eliminate duplicates Z: 10 18.505 1.940 0.874 0.827 0.889 0.444 CB 1.438 9 residues pruned to eliminate duplicates Z: 14 13.955 1.898 0.432 0.786 0.923 0.615 CA 1.200 14 residues pruned to eliminate duplicates Z: 18 21.090 1.742 0.643 0.838 1.000 0.706 CB 1.336 16 residues pruned to eliminate duplicates Z: 8 8.213 1.811 0.217 0.772 0.857 0.571 CB 1.293 8 residues pruned to eliminate duplicates Z: 21 19.980 1.899 0.565 0.594 0.900 0.600 CA 1.526 21 residues pruned to eliminate duplicates Z: 10 3.993 1.645 0.096 0.385 0.889 0.444 CB 0.938 10 residues pruned to eliminate duplicates Z: 6 5.058 1.648 0.390 0.493 0.800 0.600 CA 1.243 Z: 10 9.084 1.903 0.173 0.590 0.889 0.556 N 1.400 10 residues pruned to eliminate duplicates Z: 6 3.404 1.705 0.128 0.315 0.800 0.400 N 1.214 Z: 7 5.764 1.591 0.204 0.676 1.000 0.500 CB 1.044 Z: 7 4.183 1.844 0.639 0.394 0.500 0.333 CB 1.264 Z: 8 7.199 1.751 0.372 0.536 0.857 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 11 4.789 1.575 0.437 0.316 0.900 0.300 CA 0.911 Z: 19 15.730 2.137 0.572 0.647 0.833 0.556 CB 1.155 20 residues pruned to eliminate duplicates Z: 17 19.686 1.769 0.663 0.873 1.000 0.938 CB 1.218 17 residues pruned to eliminate duplicates Z: 13 15.910 2.020 0.543 0.822 0.917 0.667 CA 1.215 13 residues pruned to eliminate duplicates Z: 6 4.227 2.316 -0.130 0.358 0.800 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 7 8.114 1.752 0.168 0.560 1.000 0.833 CA 1.527 Z: 16 13.955 1.781 0.436 0.860 1.000 0.800 CA 1.037 16 residues pruned to eliminate duplicates Z: 10 8.939 1.690 0.527 0.638 1.000 0.556 CB 1.015 Z: 11 5.455 1.773 0.168 0.416 0.800 0.500 CB 1.137 Z: 7 6.474 1.679 0.284 0.645 1.000 0.833 CB 1.071 Z: 28 30.978 2.009 0.370 0.897 1.000 0.889 CB 1.550 27 residues pruned to eliminate duplicates Z: 24 20.403 1.888 0.649 0.849 0.913 0.739 CA 1.110 24 residues pruned to eliminate duplicates Z: 18 32.773 2.155 0.833 0.844 1.000 0.882 CB 1.497 18 residues pruned to eliminate duplicates Z: 8 15.099 1.913 0.558 0.858 1.000 0.714 N 1.410 8 residues pruned to eliminate duplicates Z: 6 3.603 1.435 1.092 0.351 0.600 0.600 N 1.051 Z: 16 20.830 2.141 0.441 0.864 0.933 0.867 CB 1.369 16 residues pruned to eliminate duplicates Z: 10 9.342 1.711 0.330 0.703 0.889 0.667 N 1.280 10 residues pruned to eliminate duplicates Z: 9 6.116 1.928 -0.330 0.730 1.000 0.625 N 1.360 Z: 9 12.705 1.915 0.649 0.562 0.875 0.500 CA 1.531 9 residues pruned to eliminate duplicates Z: 13 19.807 2.015 0.606 0.871 1.000 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 7 8.790 1.725 0.777 0.724 1.000 0.500 CA 0.956 Z: 12 11.933 1.852 0.215 0.847 0.909 0.636 CA 1.307 12 residues pruned to eliminate duplicates Z: 15 13.663 1.998 0.239 0.609 0.857 0.714 N 1.552 16 residues pruned to eliminate duplicates Z: 8 2.479 1.615 0.364 0.399 0.714 0.571 CB 0.662 8 residues pruned to eliminate duplicates Z: 9 8.079 1.594 0.440 0.888 1.000 0.875 CA 0.897 Z: 39 31.245 1.887 0.455 0.894 0.974 0.789 CB 1.359 39 residues pruned to eliminate duplicates Z: 6 2.879 1.757 0.067 0.441 0.600 0.600 N 1.216 Z: 10 5.346 1.790 0.230 0.646 0.889 0.778 CB 0.794 10 residues pruned to eliminate duplicates Z: 13 13.905 1.795 0.841 0.754 0.833 0.500 CB 1.163 13 residues pruned to eliminate duplicates Z: 18 16.355 1.997 0.390 0.518 0.941 0.765 N 1.491 18 residues pruned to eliminate duplicates Z: 6 4.431 1.434 0.473 0.631 0.800 0.800 O 1.037 Z: 7 3.792 1.455 -0.188 0.647 1.000 0.500 CB 1.143 Z: 12 12.122 1.700 0.356 0.642 1.000 0.727 N 1.388 12 residues pruned to eliminate duplicates Z: 6 6.313 1.650 0.260 0.768 1.000 0.600 CB 1.071 Z: 11 9.515 1.783 0.300 0.553 1.000 0.700 CA 1.232 Z: 10 8.015 1.582 0.176 0.720 0.889 0.667 O 1.325 7 residues pruned to eliminate duplicates Z: 15 12.970 1.926 0.340 0.812 1.000 0.714 CA 1.024 15 residues pruned to eliminate duplicates Z: 7 4.206 1.796 -0.081 0.695 1.000 0.667 CB 0.871 Z: 13 10.207 1.691 0.486 0.586 0.917 0.500 CB 1.178 13 residues pruned to eliminate duplicates Z: 11 9.288 1.736 0.361 0.589 0.900 0.300 N 1.269 11 residues pruned to eliminate duplicates 6 1.380 1.475 0.101 0.558 0.600 0.400 CB 0.598 ? Z: 16 20.344 1.732 0.726 0.840 1.000 0.800 CB 1.311 16 residues pruned to eliminate duplicates Z: 19 13.425 2.012 0.320 0.496 0.944 0.611 CA 1.266 19 residues pruned to eliminate duplicates Z: 7 6.363 1.618 0.387 0.518 0.833 0.667 CB 1.365 Z: 6 4.817 1.653 0.483 0.598 1.000 0.400 CB 0.800 6 residues pruned to eliminate duplicates Z: 14 11.425 1.874 0.268 0.445 1.000 0.692 CA 1.410 14 residues pruned to eliminate duplicates Z: 47 40.101 2.005 0.668 0.881 0.935 0.674 CA 1.370 47 residues pruned to eliminate duplicates Z: 14 13.942 1.902 0.345 0.857 1.000 0.615 CA 1.114 14 residues pruned to eliminate duplicates Z: 21 14.833 1.918 0.204 0.528 0.950 0.600 CA 1.472 24 residues pruned to eliminate duplicates Z: 7 7.071 1.644 0.131 0.888 1.000 1.000 CA 1.118 7 residues pruned to eliminate duplicates Z: 30 23.735 2.016 0.520 0.594 0.966 0.552 CB 1.362 30 residues pruned to eliminate duplicates Z: 12 6.671 1.789 -0.046 0.694 0.818 0.636 CB 1.206 9 residues pruned to eliminate duplicates Z: 48 44.917 2.023 0.896 0.864 0.915 0.574 CB 1.368 48 residues pruned to eliminate duplicates Z: 8 3.321 1.353 0.116 0.580 1.000 0.286 CB 0.770 Z: 12 15.177 1.779 0.580 0.815 0.909 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 17.057 1.928 0.729 0.866 0.818 0.273 N 1.380 12 residues pruned to eliminate duplicates Z: 16 5.653 1.581 0.339 0.324 0.667 0.133 CB 1.255 Z: 11 4.621 1.663 0.172 0.322 0.800 0.300 CA 1.140 11 residues pruned to eliminate duplicates Z: 11 9.369 1.959 0.470 0.505 0.900 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 14 17.026 1.900 0.444 0.869 1.000 0.615 CA 1.257 14 residues pruned to eliminate duplicates Z: 10 7.660 2.030 0.363 0.765 0.778 0.444 CB 0.938 Z: 7 2.308 1.427 0.572 0.248 0.667 0.500 CA 0.842 Z: 7 3.270 1.683 -0.214 0.702 0.833 0.833 CB 1.007 7 residues pruned to eliminate duplicates Z: 18 21.155 1.979 0.284 0.901 1.000 0.882 CA 1.441 18 residues pruned to eliminate duplicates Z: 18 18.183 1.632 0.456 0.867 1.000 0.824 CB 1.357 18 residues pruned to eliminate duplicates Z: 11 9.623 1.740 0.685 0.499 0.900 0.700 CA 1.154 11 residues pruned to eliminate duplicates Z: 9 7.894 1.532 0.408 0.884 1.000 1.000 CA 0.935 8 residues pruned to eliminate duplicates Z: 7 7.484 1.708 0.455 0.831 1.000 0.667 CB 0.924 10 residues pruned to eliminate duplicates Z: 8 5.026 1.720 0.243 0.621 0.857 0.857 CB 0.924 8 residues pruned to eliminate duplicates Z: 8 3.994 1.476 0.453 0.550 0.857 0.714 C 0.782 Z: 9 3.201 1.379 0.587 0.203 0.750 0.375 CB 0.982 Z: 7 4.734 1.748 0.739 0.573 0.667 0.333 N 0.888 7 residues pruned to eliminate duplicates Z: 6 2.480 1.320 0.061 0.415 1.000 0.800 N 0.865 Z: 7 2.273 1.450 -0.162 0.340 0.833 0.667 CB 1.090 8 residues pruned to eliminate duplicates Z: 18 18.030 1.890 0.607 0.849 1.000 0.882 CA 1.068 18 residues pruned to eliminate duplicates Z: 17 6.787 1.631 0.308 0.274 0.812 0.562 CB 1.265 16 residues pruned to eliminate duplicates Z: 22 16.214 1.931 0.568 0.854 0.762 0.524 CA 1.133 22 residues pruned to eliminate duplicates Z: 8 2.994 1.634 -0.144 0.479 0.857 0.571 CB 0.965 Z: 19 12.809 2.046 0.403 0.441 0.833 0.500 CA 1.341 19 residues pruned to eliminate duplicates Z: 19 26.496 1.930 0.937 0.816 0.944 0.722 CB 1.344 19 residues pruned to eliminate duplicates Z: 7 5.239 1.459 0.698 0.549 0.833 0.667 CA 0.987 7 residues pruned to eliminate duplicates Z: 9 7.755 1.968 0.184 0.886 1.000 1.000 CB 0.848 9 residues pruned to eliminate duplicates Z: 12 5.600 1.560 0.244 0.364 0.909 0.545 CB 1.108 11 residues pruned to eliminate duplicates Z: 11 5.005 1.664 0.161 0.262 1.000 0.400 N 1.075 11 residues pruned to eliminate duplicates Z: 7 2.075 1.681 0.577 0.450 0.667 0.500 CB 0.504 Z: 18 18.360 1.741 0.356 0.873 1.000 0.824 CB 1.373 18 residues pruned to eliminate duplicates Z: 16 20.730 2.138 0.417 0.830 0.933 0.533 CB 1.423 16 residues pruned to eliminate duplicates Z: 19 11.504 2.055 0.214 0.416 0.944 0.667 CA 1.256 19 residues pruned to eliminate duplicates Z: 13 11.007 1.944 0.393 0.684 0.917 0.750 CB 1.081 17 residues pruned to eliminate duplicates Z: 12 15.485 1.828 0.743 0.817 1.000 0.727 CA 1.112 12 residues pruned to eliminate duplicates Z: 6 4.180 1.648 0.055 0.473 1.000 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 11 15.016 1.895 0.398 0.878 1.000 0.900 CA 1.301 11 residues pruned to eliminate duplicates Z: 17 15.858 1.706 0.217 0.883 1.000 1.000 CB 1.381 17 residues pruned to eliminate duplicates Z: 11 4.711 1.779 0.431 0.173 0.700 0.300 CB 1.243 Z: 12 9.425 1.692 0.762 0.465 0.818 0.545 CA 1.208 14 residues pruned to eliminate duplicates Z: 10 10.765 1.781 0.601 0.589 0.889 0.444 CB 1.299 9 residues pruned to eliminate duplicates 6 1.659 1.186 0.799 0.575 0.600 0.600 CB 0.539 ? Z: 10 6.500 1.738 0.329 0.471 0.778 0.667 CA 1.242 Z: 10 9.837 1.587 0.374 0.894 1.000 0.889 CA 1.078 Z: 8 4.772 1.690 0.145 0.357 0.857 0.429 CB 1.269 Z: 8 4.321 1.540 0.508 0.321 0.714 0.286 CB 1.200 Z: 21 15.045 1.871 0.377 0.918 1.000 0.900 CA 0.921 21 residues pruned to eliminate duplicates Z: 14 12.954 1.876 0.452 0.836 0.846 0.462 CA 1.167 14 residues pruned to eliminate duplicates Z: 14 17.718 1.917 0.685 0.862 1.000 0.615 CA 1.117 14 residues pruned to eliminate duplicates Z: 9 3.174 1.821 0.420 0.282 0.625 0.500 CB 0.888 9 residues pruned to eliminate duplicates Z: 11 4.570 1.580 0.444 0.809 0.600 0.400 CB 0.806 11 residues pruned to eliminate duplicates Z: 11 7.574 1.698 0.198 0.498 0.900 0.700 CB 1.312 8 residues pruned to eliminate duplicates Z: 28 18.153 1.970 0.297 0.484 0.926 0.667 N 1.502 28 residues pruned to eliminate duplicates Z: 9 6.063 1.474 0.539 0.714 1.000 0.750 CB 0.778 9 residues pruned to eliminate duplicates Z: 11 10.952 1.804 0.173 0.872 1.000 0.900 CA 1.192 11 residues pruned to eliminate duplicates Z: 14 12.406 1.923 0.403 0.598 1.000 0.769 CA 1.161 14 residues pruned to eliminate duplicates Z: 6 7.215 1.756 0.544 0.630 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 15 3.268 1.488 0.175 0.361 0.571 0.429 CB 1.015 15 residues pruned to eliminate duplicates Z: 6 2.414 1.355 0.158 0.389 0.800 0.600 N 0.967 Z: 12 3.804 1.554 0.532 0.286 0.727 0.364 CB 0.843 12 residues pruned to eliminate duplicates Z: 6 11.491 1.966 1.004 0.767 0.800 0.800 CA 1.287 6 residues pruned to eliminate duplicates Z: 9 4.186 1.414 0.351 0.271 0.875 0.250 O 1.148 9 residues pruned to eliminate duplicates Z: 8 3.192 1.451 0.869 0.365 1.000 0.429 CB 0.514 8 residues pruned to eliminate duplicates Z: 8 15.204 2.013 0.666 0.871 1.000 0.429 CA 1.250 8 residues pruned to eliminate duplicates Z: 8 4.372 1.454 0.585 0.436 0.714 0.714 CA 1.072 Z: 11 7.806 1.786 0.436 0.473 0.900 0.500 CA 1.099 18 residues pruned to eliminate duplicates Z: 10 12.176 1.625 0.696 0.873 1.000 0.444 CA 1.072 Z: 8 6.373 1.678 0.208 0.717 1.000 0.857 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 3.006 1.269 0.842 0.473 0.800 0.600 CA 0.739 Z: 6 2.923 1.322 0.408 0.721 1.000 0.600 CB 0.575 Z: 7 2.551 1.542 0.461 0.332 0.500 0.500 CB 1.112 Z: 12 6.893 1.843 0.301 0.433 0.818 0.545 N 1.135 10 residues pruned to eliminate duplicates Z: 11 4.611 1.649 0.248 0.350 0.800 0.500 CB 1.041 11 residues pruned to eliminate duplicates Z: 9 8.548 1.784 0.203 0.774 1.000 0.500 CB 1.105 Z: 7 8.911 1.871 0.460 0.591 1.000 0.667 CB 1.220 6 residues pruned to eliminate duplicates Z: 15 17.513 1.844 0.727 0.842 0.929 0.571 CA 1.180 15 residues pruned to eliminate duplicates Z: 10 13.283 1.698 0.920 0.821 0.889 0.889 CB 1.156 10 residues pruned to eliminate duplicates Z: 6 5.409 1.740 0.655 0.591 1.000 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 7 7.422 2.030 0.584 0.427 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 16 15.841 1.816 0.755 0.851 0.867 0.467 CA 1.097 16 residues pruned to eliminate duplicates Z: 8 5.432 1.574 0.237 0.436 0.857 0.429 N 1.315 8 residues pruned to eliminate duplicates Z: 31 32.429 2.050 0.505 0.874 0.933 0.767 CA 1.496 31 residues pruned to eliminate duplicates Z: 13 15.578 1.918 0.489 0.648 0.917 0.667 N 1.496 13 residues pruned to eliminate duplicates Z: 6 8.362 1.962 0.467 0.571 1.000 1.000 CB 1.213 6 residues pruned to eliminate duplicates Z: 15 18.586 1.853 0.565 0.830 1.000 0.714 CA 1.288 15 residues pruned to eliminate duplicates Z: 6 3.147 1.153 0.402 0.690 1.000 0.400 N 0.732 Z: 19 10.542 1.823 0.333 0.377 0.778 0.444 CB 1.499 19 residues pruned to eliminate duplicates Z: 9 11.870 1.941 0.458 0.760 0.875 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 11 16.564 1.732 0.759 0.879 1.000 0.900 CB 1.247 11 residues pruned to eliminate duplicates Z: 25 39.128 2.099 0.919 0.830 0.958 0.750 CB 1.556 25 residues pruned to eliminate duplicates Z: 8 2.293 1.150 0.305 0.321 0.857 0.571 CA 0.821 Z: 20 9.137 1.711 0.195 0.444 0.947 0.526 CB 1.146 11 residues pruned to eliminate duplicates Z: 6 3.325 1.643 -0.037 0.541 0.800 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 15 18.239 1.987 0.932 0.841 0.929 0.643 CA 1.019 15 residues pruned to eliminate duplicates Z: 9 9.259 1.567 0.499 0.833 1.000 0.625 CA 1.045 9 residues pruned to eliminate duplicates Z: 6 3.275 1.451 0.766 0.289 0.800 0.400 CB 0.906 Z: 12 5.783 1.673 -0.183 0.654 1.000 0.818 CB 1.106 11 residues pruned to eliminate duplicates Z: 15 17.039 1.755 0.561 0.853 1.000 0.786 CB 1.229 15 residues pruned to eliminate duplicates Z: 9 3.921 1.663 0.242 0.349 0.750 0.250 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 3.885 1.794 0.212 0.797 0.714 0.714 CA 0.729 8 residues pruned to eliminate duplicates Z: 23 21.079 1.721 1.053 0.682 0.909 0.364 CA 1.184 23 residues pruned to eliminate duplicates Z: 20 27.310 2.011 0.714 0.909 1.000 0.895 CB 1.290 20 residues pruned to eliminate duplicates Z: 23 12.495 1.578 0.754 0.548 0.773 0.409 CB 1.188 18 residues pruned to eliminate duplicates Z: 7 3.023 1.160 0.809 0.714 1.000 0.500 CB 0.485 Z: 8 4.847 2.097 0.023 0.443 0.857 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 12 3.502 1.463 0.203 0.305 0.727 0.364 N 1.025 6 1.695 1.214 0.244 0.299 0.800 0.600 CB 0.784 ? Z: 17 18.574 2.030 0.595 0.916 1.000 0.938 CA 1.013 17 residues pruned to eliminate duplicates Z: 9 3.389 1.616 0.713 0.552 0.625 0.250 CB 0.659 6 1.817 1.171 0.746 0.259 0.800 0.400 N 0.655 ? Z: 6 4.209 1.544 0.005 0.872 1.000 1.000 CB 0.884 6 residues pruned to eliminate duplicates Z: 7 3.250 1.569 0.378 0.326 0.833 0.500 CB 0.891 6 1.864 1.523 0.136 0.216 0.600 0.600 CB 1.121 ? Z: 11 13.571 1.727 0.514 0.857 1.000 1.000 CB 1.210 12 residues pruned to eliminate duplicates Z: 11 3.932 1.621 0.186 0.152 0.800 0.200 N 1.240 8 residues pruned to eliminate duplicates Z: 14 17.869 1.888 0.468 0.857 0.923 0.846 CB 1.428 14 residues pruned to eliminate duplicates Z: 26 27.493 1.909 0.757 0.882 0.880 0.560 CB 1.348 26 residues pruned to eliminate duplicates Z: 14 16.437 2.062 0.625 0.827 0.923 0.462 CB 1.111 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 9.247 1.781 0.337 0.421 0.909 0.545 CA 1.399 12 residues pruned to eliminate duplicates Z: 7 9.488 1.751 0.670 0.449 1.000 0.667 CA 1.395 7 residues pruned to eliminate duplicates Z: 13 8.444 1.697 0.343 0.456 1.000 0.667 CB 1.119 12 residues pruned to eliminate duplicates Z: 6 4.261 1.488 0.195 0.370 1.000 0.600 N 1.232 Z: 11 6.609 1.767 0.229 0.403 0.900 0.700 N 1.185 6 residues pruned to eliminate duplicates Z: 7 4.436 1.385 0.608 0.358 1.000 0.333 CA 0.949 7 residues pruned to eliminate duplicates Z: 10 6.877 1.806 0.287 0.404 0.889 0.556 N 1.227 12 residues pruned to eliminate duplicates Z: 13 7.261 1.678 0.215 0.378 0.917 0.500 N 1.278 22 residues pruned to eliminate duplicates Z: 9 13.382 1.706 0.806 0.734 1.000 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 20 32.980 2.152 0.733 0.809 0.947 0.789 CB 1.636 20 residues pruned to eliminate duplicates Z: 17 23.241 2.081 0.654 0.833 1.000 0.812 CA 1.267 17 residues pruned to eliminate duplicates Z: 20 25.461 2.038 0.661 0.697 0.895 0.789 CA 1.611 20 residues pruned to eliminate duplicates Z: 11 16.744 1.916 0.653 0.713 1.000 0.800 CA 1.378 11 residues pruned to eliminate duplicates Z: 26 30.320 1.993 0.727 0.835 0.960 0.880 CB 1.375 26 residues pruned to eliminate duplicates Z: 18 30.224 2.093 0.713 0.896 1.000 0.824 CB 1.464 18 residues pruned to eliminate duplicates Z: 19 25.798 2.085 0.584 0.825 0.944 0.722 CA 1.471 20 residues pruned to eliminate duplicates Z: 25 40.044 2.072 0.742 0.892 1.000 0.792 CB 1.626 25 residues pruned to eliminate duplicates Z: 20 27.785 2.035 0.594 0.882 1.000 0.842 CB 1.422 20 residues pruned to eliminate duplicates Z: 19 29.845 1.997 0.896 0.737 0.944 0.722 CB 1.591 19 residues pruned to eliminate duplicates Z: 26 39.127 2.064 0.808 0.850 1.000 0.880 CA 1.553 26 residues pruned to eliminate duplicates Z: 22 25.822 2.023 0.798 0.716 0.905 0.619 CB 1.408 22 residues pruned to eliminate duplicates Z: 24 38.639 2.159 0.663 0.863 1.000 0.870 CB 1.646 24 residues pruned to eliminate duplicates Z: 25 34.620 2.062 0.705 0.870 1.000 0.875 CA 1.467 25 residues pruned to eliminate duplicates Z: 26 39.392 2.080 0.861 0.836 0.960 0.640 CB 1.587 26 residues pruned to eliminate duplicates Z: 25 38.390 2.108 0.732 0.882 1.000 0.792 CA 1.554 25 residues pruned to eliminate duplicates Z: 23 36.993 2.167 0.779 0.838 0.955 0.773 CB 1.601 23 residues pruned to eliminate duplicates Z: 24 37.949 2.145 0.830 0.834 1.000 0.783 CB 1.511 24 residues pruned to eliminate duplicates Z: 24 31.576 2.123 0.795 0.840 0.957 0.565 CB 1.348 24 residues pruned to eliminate duplicates Z: 25 34.959 2.072 0.775 0.877 0.917 0.458 CB 1.537 25 residues pruned to eliminate duplicates Z: 27 39.606 2.080 0.956 0.880 0.923 0.692 CB 1.499 27 residues pruned to eliminate duplicates Z: 27 36.790 2.036 0.940 0.888 1.000 0.654 CB 1.316 27 residues pruned to eliminate duplicates Z: 46 46.184 2.019 0.832 0.831 0.956 0.644 CB 1.463 46 residues pruned to eliminate duplicates Z: 22 16.791 1.849 0.499 0.682 0.905 0.571 CB 1.235 22 residues pruned to eliminate duplicates Z: 32 22.282 1.877 0.751 0.664 0.839 0.581 CB 1.248 32 residues pruned to eliminate duplicates Z: 46 44.720 2.016 0.902 0.792 0.956 0.556 CB 1.408 46 residues pruned to eliminate duplicates Z: 23 18.761 1.963 0.654 0.779 0.955 0.773 CA 1.009 23 residues pruned to eliminate duplicates Z: 22 18.806 1.982 0.631 0.791 0.857 0.714 CA 1.147 22 residues pruned to eliminate duplicates Z: 16 6.510 1.723 0.363 0.625 0.733 0.467 CB 0.867 16 residues pruned to eliminate duplicates Z: 20 17.011 1.905 0.657 0.713 0.895 0.579 CA 1.139 20 residues pruned to eliminate duplicates Z: 17 22.477 2.011 1.064 0.792 0.875 0.688 CA 1.198 17 residues pruned to eliminate duplicates Z: 16 27.456 2.056 1.081 0.864 1.000 0.667 CA 1.215 16 residues pruned to eliminate duplicates Z: 25 25.571 2.042 0.948 0.705 0.875 0.458 CA 1.244 25 residues pruned to eliminate duplicates Z: 15 19.047 2.002 1.020 0.727 0.929 0.500 CA 1.105 15 residues pruned to eliminate duplicates Z: 16 20.711 1.921 0.920 0.723 0.933 0.467 CA 1.270 16 residues pruned to eliminate duplicates Z: 15 34.059 2.082 1.191 0.909 1.000 0.357 CA 1.416 15 residues pruned to eliminate duplicates Z: 17 26.692 2.028 0.960 0.819 0.938 0.375 CA 1.357 17 residues pruned to eliminate duplicates Z: 20 23.834 1.915 1.171 0.680 0.842 0.211 CA 1.324 20 residues pruned to eliminate duplicates Z: 15 31.531 2.054 1.421 0.893 1.000 0.357 CA 1.217 15 residues pruned to eliminate duplicates Z: 12 25.255 2.080 1.228 0.746 0.909 0.727 CA 1.451 12 residues pruned to eliminate duplicates Z: 13 25.518 2.070 1.106 0.910 1.000 0.667 CA 1.198 13 residues pruned to eliminate duplicates Z: 16 27.352 2.050 1.043 0.913 1.000 0.733 CA 1.193 16 residues pruned to eliminate duplicates Z: 16 24.754 2.041 1.175 0.867 1.000 0.600 CA 1.053 16 residues pruned to eliminate duplicates Z: 15 22.661 1.981 1.206 0.737 1.000 0.571 CA 1.120 15 residues pruned to eliminate duplicates Z: 8 10.078 1.952 0.478 0.559 0.857 0.429 CB 1.456 8 residues pruned to eliminate duplicates Z: 6 6.447 1.606 0.690 0.430 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 10 8.100 1.828 0.509 0.416 0.889 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 31 15.090 1.827 0.438 0.418 0.867 0.567 CB 1.318 31 residues pruned to eliminate duplicates Z: 10 11.759 1.800 0.752 0.596 0.889 0.667 CA 1.276 10 residues pruned to eliminate duplicates Z: 6 3.592 1.364 0.807 0.267 0.800 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 8 10.616 1.829 0.450 0.674 1.000 0.857 N 1.289 8 residues pruned to eliminate duplicates Z: 11 11.077 1.766 0.621 0.595 0.800 0.600 CA 1.397 11 residues pruned to eliminate duplicates Z: 10 10.330 1.809 0.608 0.606 0.889 0.556 CA 1.205 10 residues pruned to eliminate duplicates Z: 7 4.273 2.123 -0.024 0.366 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 8 6.410 2.180 0.010 0.424 0.857 0.571 CB 1.390 8 residues pruned to eliminate duplicates Z: 8 6.677 2.208 -0.098 0.476 0.857 0.857 CB 1.514 8 residues pruned to eliminate duplicates Z: 13 5.809 1.699 0.168 0.372 0.833 0.500 CA 1.163 13 residues pruned to eliminate duplicates Z: 7 6.390 2.105 -0.191 0.459 1.000 0.833 CA 1.598 7 residues pruned to eliminate duplicates Z: 17 11.844 1.926 0.219 0.467 0.938 0.812 CB 1.391 23 residues pruned to eliminate duplicates Z: 12 8.473 1.782 0.428 0.494 0.909 0.455 CA 1.111 12 residues pruned to eliminate duplicates Z: 12 7.056 1.806 0.224 0.528 0.909 0.727 CA 1.030 12 residues pruned to eliminate duplicates Z: 10 10.401 1.931 0.364 0.592 1.000 0.889 CA 1.205 11 residues pruned to eliminate duplicates Z: 14 18.881 1.941 0.848 0.844 0.923 0.615 CA 1.177 14 residues pruned to eliminate duplicates Z: 34 17.459 1.770 0.746 0.610 0.848 0.576 CA 1.043 34 residues pruned to eliminate duplicates Z: 13 21.883 2.027 0.983 0.734 1.000 0.667 CA 1.273 16 residues pruned to eliminate duplicates Z: 13 20.550 2.036 0.883 0.864 1.000 0.500 CA 1.135 13 residues pruned to eliminate duplicates Z: 14 15.646 1.940 0.659 0.745 0.923 0.385 CA 1.173 14 residues pruned to eliminate duplicates Z: 15 17.839 1.940 0.699 0.698 0.929 0.429 CA 1.300 15 residues pruned to eliminate duplicates Z: 15 14.673 1.861 0.765 0.641 0.857 0.571 CA 1.220 15 residues pruned to eliminate duplicates Z: 13 16.347 1.976 0.629 0.767 0.917 0.667 CA 1.262 13 residues pruned to eliminate duplicates Z: 15 16.058 1.849 0.761 0.605 0.929 0.429 CA 1.285 15 residues pruned to eliminate duplicates Z: 16 15.124 1.821 0.758 0.637 0.933 0.533 CA 1.150 16 residues pruned to eliminate duplicates Z: 17 14.079 1.740 0.786 0.665 0.875 0.500 CA 1.112 17 residues pruned to eliminate duplicates Z: 11 9.218 1.811 0.246 0.623 0.900 0.600 CB 1.279 9 residues pruned to eliminate duplicates Z: 7 6.021 1.550 0.405 0.696 1.000 0.667 O 0.944 5 residues pruned to eliminate duplicates Z: 7 5.630 1.669 0.441 0.515 0.833 0.500 CA 1.130 7 residues pruned to eliminate duplicates Z: 13 9.218 1.576 0.560 0.712 0.917 0.750 CA 0.974 11 residues pruned to eliminate duplicates Z: 9 11.718 1.601 0.862 0.861 1.000 0.375 CA 1.021 9 residues pruned to eliminate duplicates Z: 8 6.269 1.592 0.417 0.637 0.857 0.429 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 7.829 1.606 0.339 0.684 1.000 0.444 CA 1.025 10 residues pruned to eliminate duplicates Z: 9 7.474 1.526 0.574 0.773 0.875 0.250 CB 0.987 9 residues pruned to eliminate duplicates Z: 7 6.638 1.640 0.579 0.850 0.833 0.667 CA 0.930 7 residues pruned to eliminate duplicates Z: 8 9.347 1.603 0.544 0.872 1.000 0.429 CA 1.040 8 residues pruned to eliminate duplicates Z: 13 9.951 1.541 0.644 0.745 0.917 0.583 CA 0.994 13 residues pruned to eliminate duplicates Z: 13 9.787 1.561 0.653 0.788 0.917 0.583 CA 0.927 13 residues pruned to eliminate duplicates Z: 11 8.553 1.530 0.759 0.777 0.900 0.300 CB 0.874 10 residues pruned to eliminate duplicates 6 1.188 1.470 0.556 0.100 0.600 0.000 CA 0.645 ? Z: 6 3.655 1.588 0.523 0.425 1.000 1.000 CA 0.731 6 residues pruned to eliminate duplicates Z: 18 13.832 2.095 0.317 0.417 1.000 0.471 CA 1.327 18 residues pruned to eliminate duplicates Z: 9 4.089 1.868 -0.258 0.601 0.875 0.500 CA 1.083 9 residues pruned to eliminate duplicates Z: 19 13.341 2.023 0.363 0.514 0.833 0.556 CA 1.351 19 residues pruned to eliminate duplicates Z: 19 11.248 1.932 0.447 0.340 0.944 0.389 CA 1.196 19 residues pruned to eliminate duplicates Z: 19 14.109 2.046 0.411 0.461 0.833 0.500 CB 1.439 19 residues pruned to eliminate duplicates Z: 19 17.921 1.928 0.578 0.681 1.000 0.667 CA 1.176 28 residues pruned to eliminate duplicates Z: 11 13.169 1.770 0.979 0.731 0.900 0.400 CA 1.073 8 residues pruned to eliminate duplicates Z: 9 6.605 1.804 0.657 0.762 0.750 0.250 CA 0.826 9 residues pruned to eliminate duplicates Z: 24 13.292 1.850 0.550 0.495 0.826 0.261 CB 1.176 24 residues pruned to eliminate duplicates Z: 25 11.824 1.932 0.340 0.495 0.750 0.417 CB 1.249 25 residues pruned to eliminate duplicates Z: 28 15.094 1.871 0.517 0.608 0.815 0.444 CB 1.134 32 residues pruned to eliminate duplicates Z: 11 8.264 1.749 0.625 0.610 0.800 0.300 CB 1.036 11 residues pruned to eliminate duplicates Z: 10 4.060 1.833 0.140 0.324 0.778 0.333 CB 1.010 10 residues pruned to eliminate duplicates Z: 32 14.615 1.816 0.455 0.425 0.903 0.419 CB 1.188 32 residues pruned to eliminate duplicates Z: 9 6.263 1.671 0.240 0.391 1.000 0.500 N 1.200 9 residues pruned to eliminate duplicates Z: 23 16.661 1.867 0.458 0.643 0.955 0.455 CA 1.196 23 residues pruned to eliminate duplicates Z: 18 13.821 1.913 0.475 0.585 0.882 0.412 CA 1.240 18 residues pruned to eliminate duplicates Z: 13 14.197 2.021 0.445 0.622 1.000 0.500 CA 1.252 13 residues pruned to eliminate duplicates Z: 16 12.994 1.940 0.314 0.657 0.867 0.467 CA 1.313 16 residues pruned to eliminate duplicates Z: 17 16.358 1.907 0.536 0.625 0.938 0.500 CA 1.324 17 residues pruned to eliminate duplicates Z: 22 13.186 1.835 0.507 0.533 0.857 0.476 CB 1.176 22 residues pruned to eliminate duplicates Z: 17 10.102 1.881 0.334 0.512 0.750 0.375 CA 1.326 17 residues pruned to eliminate duplicates Z: 37 21.970 1.961 0.535 0.585 0.889 0.528 CA 1.262 37 residues pruned to eliminate duplicates Z: 17 16.818 1.905 0.545 0.670 0.938 0.500 CB 1.302 17 residues pruned to eliminate duplicates Z: 16 11.525 1.904 0.345 0.615 0.867 0.533 CB 1.202 16 residues pruned to eliminate duplicates Z: 11 15.090 2.024 0.429 0.749 0.900 0.600 CA 1.468 11 residues pruned to eliminate duplicates Z: 37 17.858 1.939 0.404 0.534 0.861 0.500 CA 1.229 37 residues pruned to eliminate duplicates Z: 8 5.872 1.617 0.210 0.586 1.000 0.714 CB 1.044 8 residues pruned to eliminate duplicates Z: 7 5.741 1.757 0.261 0.565 0.833 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 8 4.128 1.632 0.424 0.482 0.714 0.286 CB 0.956 8 residues pruned to eliminate duplicates Z: 10 6.278 1.535 0.847 0.580 0.778 0.222 N 0.879 10 residues pruned to eliminate duplicates Z: 9 8.170 1.620 0.555 0.714 0.875 0.375 CB 1.079 9 residues pruned to eliminate duplicates Z: 8 5.921 1.946 0.353 0.334 0.857 0.286 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 4.597 1.484 0.677 0.277 1.000 0.400 CA 1.063 6 residues pruned to eliminate duplicates Z: 11 4.336 1.630 0.426 0.221 0.800 0.200 CB 1.022 8 residues pruned to eliminate duplicates Z: 6 2.674 1.488 0.527 0.216 0.600 0.200 CA 1.224 Z: 7 6.843 1.622 0.736 0.440 1.000 0.333 CA 1.056 Z: 6 3.738 1.827 0.116 0.233 0.800 0.400 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 11.944 2.028 0.312 0.643 0.909 0.727 CA 1.303 12 residues pruned to eliminate duplicates Z: 27 19.034 1.907 0.474 0.573 0.923 0.731 CB 1.340 27 residues pruned to eliminate duplicates Z: 16 13.351 1.878 0.487 0.483 0.867 0.600 CB 1.449 16 residues pruned to eliminate duplicates Z: 25 13.787 1.821 0.478 0.467 0.833 0.542 CB 1.297 25 residues pruned to eliminate duplicates Z: 30 21.505 1.916 0.604 0.561 0.931 0.586 CB 1.315 30 residues pruned to eliminate duplicates Z: 27 27.463 1.943 0.597 0.666 1.000 0.577 N 1.488 29 residues pruned to eliminate duplicates Z: 15 16.790 1.874 0.729 0.827 1.000 0.571 CA 1.044 15 residues pruned to eliminate duplicates Z: 24 21.131 1.878 0.554 0.612 0.957 0.609 CA 1.419 24 residues pruned to eliminate duplicates Z: 27 19.496 1.910 0.488 0.647 0.923 0.385 CA 1.270 27 residues pruned to eliminate duplicates Z: 28 23.328 1.919 0.561 0.669 0.926 0.704 CB 1.386 28 residues pruned to eliminate duplicates Z: 20 20.586 1.979 0.606 0.726 0.895 0.579 CA 1.355 20 residues pruned to eliminate duplicates Z: 32 19.120 1.912 0.503 0.590 0.935 0.484 CA 1.172 24 residues pruned to eliminate duplicates Z: 16 20.158 1.860 0.739 0.835 1.000 0.533 CA 1.205 16 residues pruned to eliminate duplicates Z: 32 22.620 1.955 0.472 0.565 0.968 0.484 CA 1.370 43 residues pruned to eliminate duplicates Z: 15 18.238 1.950 0.872 0.803 0.929 0.357 CA 1.103 15 residues pruned to eliminate duplicates Z: 37 24.321 1.934 0.486 0.638 0.917 0.556 CB 1.353 35 residues pruned to eliminate duplicates Z: 10 14.316 2.114 0.314 0.763 0.889 0.778 CB 1.530 10 residues pruned to eliminate duplicates Z: 13 10.002 1.888 0.338 0.480 1.000 0.583 CA 1.166 13 residues pruned to eliminate duplicates Z: 35 21.168 1.969 0.491 0.573 0.882 0.529 CA 1.305 35 residues pruned to eliminate duplicates Z: 11 12.030 1.979 0.799 0.512 0.900 0.600 CA 1.173 11 residues pruned to eliminate duplicates Z: 12 11.338 1.981 0.374 0.633 0.818 0.545 CB 1.355 12 residues pruned to eliminate duplicates Z: 36 22.116 1.917 0.485 0.612 0.886 0.629 CA 1.332 36 residues pruned to eliminate duplicates Z: 12 12.653 1.987 0.272 0.708 0.909 0.545 CA 1.374 12 residues pruned to eliminate duplicates Z: 14 10.972 1.876 0.420 0.581 0.846 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 25 21.790 2.061 0.378 0.512 0.958 0.583 CB 1.615 20 residues pruned to eliminate duplicates Z: 7 7.631 1.973 0.404 0.379 1.000 0.667 CB 1.279 7 residues pruned to eliminate duplicates Z: 24 22.072 2.082 0.335 0.523 1.000 0.696 N 1.619 24 residues pruned to eliminate duplicates Z: 6 6.158 1.574 0.601 0.414 1.000 0.800 CA 1.197 6 residues pruned to eliminate duplicates Z: 38 25.601 2.034 0.526 0.500 0.919 0.595 CB 1.475 69 residues pruned to eliminate duplicates Z: 37 27.835 2.066 0.525 0.546 0.944 0.556 CB 1.490 37 residues pruned to eliminate duplicates Z: 36 22.165 1.986 0.455 0.506 0.857 0.543 CB 1.503 36 residues pruned to eliminate duplicates Z: 23 21.690 2.144 0.314 0.525 0.955 0.545 CB 1.677 Z: 9 13.304 1.992 0.610 0.540 0.875 0.500 O 1.611 9 residues pruned to eliminate duplicates Z: 16 17.188 1.883 0.527 0.768 0.867 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 15 19.448 1.861 0.546 0.854 1.000 0.714 CB 1.335 15 residues pruned to eliminate duplicates Z: 14 12.843 1.920 0.417 0.456 0.923 0.308 CB 1.483 14 residues pruned to eliminate duplicates Z: 38 26.607 2.016 0.451 0.530 0.973 0.568 CB 1.493 67 residues pruned to eliminate duplicates Z: 45 26.546 1.997 0.485 0.572 0.909 0.545 CB 1.384 45 residues pruned to eliminate duplicates Z: 15 12.862 1.937 0.340 0.650 0.786 0.500 CB 1.467 Z: 14 15.211 1.946 0.376 0.820 0.846 0.692 CB 1.411 15 residues pruned to eliminate duplicates Z: 13 16.516 2.016 0.413 0.827 0.833 0.583 CB 1.514 13 residues pruned to eliminate duplicates Z: 31 23.878 2.048 0.349 0.582 0.967 0.600 CB 1.509 15 residues pruned to eliminate duplicates Z: 14 19.049 1.940 0.417 0.874 0.923 0.538 CB 1.514 13 residues pruned to eliminate duplicates Z: 15 17.800 1.877 0.500 0.860 0.929 0.714 CB 1.338 15 residues pruned to eliminate duplicates Z: 14 18.136 1.909 0.465 0.874 0.923 0.692 CB 1.418 14 residues pruned to eliminate duplicates Z: 15 18.223 1.841 0.564 0.889 0.929 0.643 CB 1.311 14 residues pruned to eliminate duplicates Z: 17 14.559 1.828 0.460 0.743 0.875 0.562 CB 1.254 15 residues pruned to eliminate duplicates Z: 24 19.788 1.845 0.425 0.779 1.000 0.609 CB 1.227 27 residues pruned to eliminate duplicates Z: 9 10.986 1.867 0.593 0.746 0.750 0.625 CA 1.397 9 residues pruned to eliminate duplicates Z: 8 10.250 2.039 0.265 0.735 0.857 0.571 CB 1.418 8 residues pruned to eliminate duplicates Z: 9 10.921 1.888 0.563 0.714 0.750 0.500 CB 1.437 9 residues pruned to eliminate duplicates Z: 15 13.536 1.707 0.560 0.553 0.929 0.571 CB 1.389 9 residues pruned to eliminate duplicates Z: 9 12.451 2.034 0.398 0.743 0.875 0.750 CB 1.423 9 residues pruned to eliminate duplicates Z: 8 16.289 2.109 0.683 0.834 0.857 0.857 CB 1.516 8 residues pruned to eliminate duplicates Z: 7 19.474 2.153 0.768 0.871 1.000 0.667 CB 1.524 7 residues pruned to eliminate duplicates Z: 9 6.067 1.616 0.227 0.570 1.000 0.875 CA 1.011 8 residues pruned to eliminate duplicates Z: 7 5.644 1.577 0.188 0.699 0.833 0.667 CA 1.230 7 residues pruned to eliminate duplicates Z: 8 9.206 1.991 0.300 0.657 1.000 0.429 CB 1.162 8 residues pruned to eliminate duplicates Z: 10 4.344 1.609 0.221 0.404 0.889 0.333 CA 0.917 6 residues pruned to eliminate duplicates Z: 8 6.355 1.959 0.200 0.791 0.857 0.714 CB 0.924 8 residues pruned to eliminate duplicates Z: 25 12.879 1.812 0.356 0.507 0.917 0.458 CB 1.159 35 residues pruned to eliminate duplicates Z: 11 7.670 1.916 0.208 0.679 0.900 0.500 CB 0.987 11 residues pruned to eliminate duplicates Z: 10 5.578 2.033 0.165 0.665 0.667 0.444 CB 1.011 10 residues pruned to eliminate duplicates Z: 12 8.379 2.015 -0.006 0.684 1.000 0.636 CB 1.066 12 residues pruned to eliminate duplicates Z: 10 5.709 2.091 0.025 0.566 0.889 0.556 CB 0.937 10 residues pruned to eliminate duplicates Z: 15 10.593 1.941 0.237 0.590 0.857 0.571 CB 1.261 14 residues pruned to eliminate duplicates Z: 11 10.672 1.971 0.324 0.672 1.000 0.500 CA 1.103 11 residues pruned to eliminate duplicates Z: 16 9.557 1.858 0.376 0.507 0.867 0.400 CB 1.106 16 residues pruned to eliminate duplicates Z: 9 7.535 1.686 0.413 0.462 1.000 0.375 N 1.163 9 residues pruned to eliminate duplicates Z: 8 3.643 1.576 0.128 0.448 0.857 0.286 CA 0.953 8 residues pruned to eliminate duplicates Z: 8 2.726 1.447 0.378 0.138 0.857 0.286 N 0.945 8 residues pruned to eliminate duplicates Z: 12 3.639 1.538 0.576 0.211 0.636 0.091 CA 1.000 12 residues pruned to eliminate duplicates Z: 13 7.913 1.765 0.065 0.470 0.917 0.417 CB 1.367 13 residues pruned to eliminate duplicates Z: 12 9.636 1.741 0.452 0.494 1.000 0.727 CB 1.156 24 residues pruned to eliminate duplicates Z: 10 7.947 1.563 0.195 0.801 0.889 0.778 O 1.227 10 residues pruned to eliminate duplicates Z: 10 7.850 1.765 0.155 0.524 1.000 0.556 CB 1.254 10 residues pruned to eliminate duplicates Z: 9 8.111 1.785 0.261 0.568 0.875 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 11 9.129 1.806 0.327 0.460 0.900 0.600 CA 1.393 11 residues pruned to eliminate duplicates Z: 9 7.707 1.896 0.019 0.566 1.000 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 11 9.120 1.745 0.478 0.484 0.900 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 14 8.606 1.693 0.311 0.478 0.923 0.538 CB 1.191 14 residues pruned to eliminate duplicates Z: 19 15.055 1.733 0.571 0.699 0.833 0.611 CB 1.305 19 residues pruned to eliminate duplicates Z: 22 17.328 1.763 0.553 0.591 0.905 0.619 CB 1.399 22 residues pruned to eliminate duplicates Z: 18 20.173 1.737 0.568 0.900 1.000 0.765 CB 1.283 18 residues pruned to eliminate duplicates Z: 18 15.958 1.823 0.552 0.768 0.824 0.647 CB 1.310 18 residues pruned to eliminate duplicates Z: 32 16.692 1.773 0.453 0.577 0.839 0.355 CB 1.288 32 residues pruned to eliminate duplicates Z: 23 17.333 1.755 0.509 0.723 0.909 0.591 CB 1.255 23 residues pruned to eliminate duplicates Z: 24 13.713 1.735 0.570 0.653 0.783 0.435 CB 1.164 24 residues pruned to eliminate duplicates Z: 22 17.066 1.809 0.425 0.691 0.857 0.429 CB 1.415 22 residues pruned to eliminate duplicates Z: 25 15.399 1.710 0.653 0.655 0.833 0.458 CB 1.155 25 residues pruned to eliminate duplicates Z: 24 16.001 1.720 0.572 0.666 0.826 0.565 CB 1.281 24 residues pruned to eliminate duplicates Z: 22 18.574 1.775 0.392 0.767 0.952 0.619 CB 1.359 23 residues pruned to eliminate duplicates Z: 16 22.217 1.761 0.596 0.907 1.000 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 17 15.467 1.926 0.296 0.577 1.000 0.688 N 1.438 17 residues pruned to eliminate duplicates Z: 16 17.476 1.959 0.620 0.622 0.867 0.600 N 1.463 16 residues pruned to eliminate duplicates Z: 10 14.399 1.972 0.470 0.653 1.000 0.889 N 1.436 10 residues pruned to eliminate duplicates Z: 17 15.684 1.945 0.341 0.597 0.938 0.625 N 1.462 17 residues pruned to eliminate duplicates Z: 11 10.271 1.940 0.484 0.483 0.900 0.700 N 1.275 10 residues pruned to eliminate duplicates Z: 8 10.404 1.997 0.538 0.695 0.714 0.571 N 1.500 8 residues pruned to eliminate duplicates Z: 15 13.632 2.025 0.274 0.545 0.857 0.643 N 1.576 15 residues pruned to eliminate duplicates Z: 17 14.540 1.947 0.327 0.531 0.875 0.500 CA 1.558 17 residues pruned to eliminate duplicates Z: 17 13.646 1.952 0.247 0.553 0.875 0.625 N 1.520 17 residues pruned to eliminate duplicates Z: 17 13.897 1.961 0.287 0.570 0.875 0.688 N 1.470 17 residues pruned to eliminate duplicates Z: 19 13.590 1.849 0.534 0.538 0.778 0.667 N 1.399 19 residues pruned to eliminate duplicates Z: 6 3.548 1.474 0.182 0.350 1.000 0.600 O 1.071 Z: 17 14.272 1.963 0.412 0.557 0.812 0.562 N 1.499 23 residues pruned to eliminate duplicates Z: 17 13.851 1.949 0.347 0.567 0.812 0.625 N 1.522 17 residues pruned to eliminate duplicates Z: 17 16.250 1.951 0.384 0.602 0.875 0.688 N 1.560 16 residues pruned to eliminate duplicates Z: 20 18.708 2.080 0.347 0.689 0.895 0.474 CB 1.440 20 residues pruned to eliminate duplicates Z: 19 18.071 2.139 0.457 0.584 0.944 0.389 CB 1.335 19 residues pruned to eliminate duplicates Z: 28 19.906 2.091 0.344 0.591 0.889 0.519 CB 1.406 28 residues pruned to eliminate duplicates Z: 20 18.013 2.144 0.413 0.658 0.895 0.632 CB 1.316 20 residues pruned to eliminate duplicates Z: 18 20.178 2.178 0.403 0.702 1.000 0.706 CB 1.333 19 residues pruned to eliminate duplicates Z: 18 22.064 2.140 0.417 0.771 1.000 0.706 CB 1.389 18 residues pruned to eliminate duplicates Z: 27 24.821 2.112 0.354 0.678 1.000 0.692 CB 1.445 26 residues pruned to eliminate duplicates Z: 16 23.727 2.163 0.521 0.853 0.933 0.800 CB 1.475 16 residues pruned to eliminate duplicates Z: 27 22.677 2.073 0.472 0.612 0.962 0.615 CB 1.363 27 residues pruned to eliminate duplicates Z: 25 22.980 2.095 0.587 0.690 0.958 0.458 CB 1.237 25 residues pruned to eliminate duplicates Z: 18 22.548 2.113 0.720 0.786 0.941 0.588 CB 1.243 18 residues pruned to eliminate duplicates Z: 27 23.184 2.085 0.548 0.608 0.923 0.654 CB 1.378 27 residues pruned to eliminate duplicates Z: 29 22.111 2.044 0.434 0.586 0.929 0.643 CB 1.414 29 residues pruned to eliminate duplicates Z: 26 26.340 2.127 0.562 0.637 1.000 0.520 CB 1.395 26 residues pruned to eliminate duplicates Z: 32 21.706 1.988 0.469 0.551 0.935 0.516 CB 1.357 32 residues pruned to eliminate duplicates Z: 28 23.288 2.082 0.551 0.556 0.889 0.630 CB 1.478 28 residues pruned to eliminate duplicates Z: 26 24.689 2.110 0.492 0.616 1.000 0.760 CB 1.405 26 residues pruned to eliminate duplicates Z: 28 21.089 2.045 0.362 0.610 0.926 0.556 CB 1.419 28 residues pruned to eliminate duplicates 361 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 12 D: 12 E: 48 F: 9 G: 13 H: 11 I: 13 J: 37 K: 37 L: 40 M: 20 N: 37 O: 17 P: 8 Q: 26 CC for partial structure against native data = 24.48 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.481, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2821 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 550 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 44 44.035 2.036 0.631 0.913 0.977 0.791 CA 1.466 B: 46 44.880 2.039 0.717 0.906 1.000 0.800 CA 1.359 44 residues pruned to eliminate duplicates C: 26 17.058 2.017 0.282 0.480 0.920 0.720 CB 1.464 D: 26 29.808 2.010 0.686 0.888 0.880 0.520 CB 1.441 26 residues pruned to eliminate duplicates E: 9 12.008 1.918 0.544 0.876 1.000 0.750 CA 1.042 F: 10 19.039 2.263 0.701 0.926 1.000 0.667 CB 1.156 G: 18 15.155 2.064 0.370 0.793 1.000 0.588 CB 1.006 10 residues pruned to eliminate duplicates H: 6 9.497 1.949 0.206 0.764 1.000 0.600 CB 1.430 I: 27 14.647 1.932 0.361 0.402 0.846 0.538 CB 1.431 24 residues pruned to eliminate duplicates J: 41 34.173 1.940 0.594 0.869 0.950 0.825 CA 1.343 41 residues pruned to eliminate duplicates K: 17 19.482 2.006 0.465 0.843 1.000 0.750 CB 1.234 18 residues pruned to eliminate duplicates L: 17 17.028 2.007 0.424 0.826 0.938 0.500 CB 1.198 17 residues pruned to eliminate duplicates M: 23 21.797 2.122 0.356 0.519 0.955 0.545 CB 1.660 29 residues pruned to eliminate duplicates N: 48 42.769 2.027 0.639 0.906 0.936 0.809 CA 1.427 47 residues pruned to eliminate duplicates O: 7 4.052 2.039 -0.182 0.810 1.000 0.667 CB 0.757 7 residues pruned to eliminate duplicates P: 15 16.087 1.792 0.620 0.837 0.929 0.429 CB 1.193 8 residues pruned to eliminate duplicates Q: 25 37.242 2.060 0.698 0.908 1.000 0.875 CB 1.543 25 residues pruned to eliminate duplicates R: 24 18.121 2.042 0.353 0.503 0.957 0.565 CB 1.425 24 residues pruned to eliminate duplicates S: 12 22.876 2.004 1.265 0.875 0.909 0.636 CA 1.216 11 residues pruned to eliminate duplicates T: 10 18.497 1.951 0.613 0.884 1.000 0.778 CB 1.416 U: 18 15.823 2.071 0.212 0.792 1.000 0.588 CB 1.183 18 residues pruned to eliminate duplicates V: 18 19.548 1.989 0.714 0.869 1.000 0.824 CA 1.015 18 residues pruned to eliminate duplicates W: 18 14.046 2.048 0.384 0.779 0.941 0.588 CB 0.998 18 residues pruned to eliminate duplicates X: 6 5.282 1.783 0.072 0.602 0.800 0.800 CA 1.402 Y: 9 10.674 2.029 0.073 0.908 1.000 1.000 CB 1.231 Z: 11 18.269 2.152 0.526 0.902 1.000 0.800 CB 1.254 11 residues pruned to eliminate duplicates Z: 14 13.153 1.836 0.199 0.847 0.923 0.692 CB 1.333 14 residues pruned to eliminate duplicates Z: 9 15.339 1.996 0.384 0.883 1.000 0.875 CA 1.419 9 residues pruned to eliminate duplicates Z: 10 7.002 1.903 0.069 0.898 1.000 0.889 CB 0.821 9 residues pruned to eliminate duplicates Z: 9 12.092 1.955 0.570 0.604 0.750 0.750 CA 1.683 Z: 12 8.972 1.893 -0.042 0.725 0.909 0.818 CB 1.340 Z: 8 14.588 2.038 0.495 0.857 0.857 0.857 CA 1.555 8 residues pruned to eliminate duplicates Z: 27 32.730 1.963 0.644 0.879 0.923 0.769 CB 1.563 27 residues pruned to eliminate duplicates Z: 6 6.693 1.895 0.320 0.804 0.800 0.800 CA 1.147 Z: 21 6.599 1.708 0.368 0.448 0.750 0.500 CB 0.889 Z: 23 20.979 2.095 0.288 0.545 0.955 0.591 CB 1.661 23 residues pruned to eliminate duplicates Z: 14 14.588 1.885 0.600 0.804 0.846 0.538 CB 1.216 15 residues pruned to eliminate duplicates Z: 8 10.174 1.830 0.543 0.574 0.857 0.714 CB 1.480 Z: 19 28.655 2.061 0.785 0.897 0.944 0.611 CA 1.391 19 residues pruned to eliminate duplicates Z: 10 14.830 1.731 0.440 0.880 1.000 0.889 CA 1.437 9 residues pruned to eliminate duplicates Z: 23 31.441 2.098 0.439 0.906 1.000 0.818 CB 1.580 23 residues pruned to eliminate duplicates Z: 11 14.462 1.839 0.760 0.871 1.000 0.700 CA 1.031 5 residues pruned to eliminate duplicates Z: 23 19.032 2.128 0.253 0.647 0.955 0.591 CB 1.390 17 residues pruned to eliminate duplicates Z: 19 9.483 1.942 0.319 0.345 0.889 0.556 CA 1.162 Z: 18 21.203 2.018 0.553 0.888 0.941 0.824 CA 1.256 18 residues pruned to eliminate duplicates Z: 26 38.176 2.053 0.697 0.919 1.000 0.720 CB 1.545 26 residues pruned to eliminate duplicates Z: 8 5.629 1.748 0.503 0.712 0.714 0.429 CB 0.936 Z: 17 18.051 2.095 0.166 0.824 0.938 0.875 CB 1.488 17 residues pruned to eliminate duplicates Z: 7 2.677 1.567 0.129 0.390 0.833 0.500 CB 0.832 Z: 27 37.319 2.051 0.698 0.865 0.962 0.731 CA 1.602 27 residues pruned to eliminate duplicates Z: 9 4.504 1.825 -0.065 0.502 0.875 0.625 N 1.064 Z: 9 10.042 1.912 0.217 0.873 1.000 0.750 CB 1.112 10 residues pruned to eliminate duplicates Z: 23 16.211 2.095 0.421 0.581 0.818 0.500 CB 1.312 22 residues pruned to eliminate duplicates Z: 6 5.741 1.689 0.313 0.669 1.000 0.600 CB 0.990 Z: 27 38.486 2.049 0.665 0.902 1.000 0.885 CB 1.578 27 residues pruned to eliminate duplicates Z: 19 14.109 2.018 0.352 0.542 0.944 0.722 CA 1.238 19 residues pruned to eliminate duplicates Z: 25 40.534 2.133 0.790 0.911 1.000 0.667 CB 1.537 25 residues pruned to eliminate duplicates Z: 14 17.855 1.877 0.614 0.858 1.000 0.692 CA 1.204 12 residues pruned to eliminate duplicates Z: 10 6.572 1.651 0.235 0.459 1.000 0.556 CB 1.120 10 residues pruned to eliminate duplicates Z: 11 7.371 1.808 0.242 0.459 0.900 0.500 CB 1.202 Z: 22 24.873 1.921 0.705 0.842 0.952 0.667 CB 1.296 22 residues pruned to eliminate duplicates Z: 10 8.209 1.607 0.435 0.788 0.889 0.556 CA 1.036 10 residues pruned to eliminate duplicates Z: 28 33.806 2.020 0.507 0.910 1.000 0.778 CB 1.516 28 residues pruned to eliminate duplicates Z: 20 13.623 1.953 0.286 0.481 0.947 0.474 CB 1.339 19 residues pruned to eliminate duplicates Z: 15 9.156 1.688 0.739 0.819 0.929 0.643 CB 0.681 15 residues pruned to eliminate duplicates Z: 10 6.298 1.728 0.267 0.496 0.778 0.667 N 1.238 6 residues pruned to eliminate duplicates Z: 22 18.718 2.051 0.515 0.555 0.905 0.667 CB 1.376 21 residues pruned to eliminate duplicates Z: 11 12.436 1.787 0.359 0.790 0.900 0.800 CB 1.395 9 residues pruned to eliminate duplicates Z: 18 12.082 2.071 0.403 0.389 0.882 0.647 CB 1.287 18 residues pruned to eliminate duplicates Z: 10 11.662 1.770 0.454 0.881 1.000 1.000 CA 1.094 Z: 7 4.590 1.839 0.239 0.245 1.000 0.333 N 1.104 Z: 12 7.160 1.731 0.412 0.622 0.727 0.455 CB 1.082 8 residues pruned to eliminate duplicates Z: 25 18.835 2.083 0.293 0.478 0.958 0.750 CB 1.522 25 residues pruned to eliminate duplicates Z: 9 7.208 1.652 0.472 0.529 0.875 0.625 CB 1.164 Z: 8 4.102 2.062 -0.054 0.386 0.857 0.571 CB 1.047 9 residues pruned to eliminate duplicates Z: 19 33.275 2.022 1.163 0.888 1.000 0.389 CA 1.291 19 residues pruned to eliminate duplicates Z: 19 33.830 2.032 1.152 0.909 0.944 0.556 CB 1.370 19 residues pruned to eliminate duplicates Z: 17 20.729 1.706 0.766 0.870 1.000 0.500 CB 1.256 10 residues pruned to eliminate duplicates Z: 12 11.158 1.711 0.284 0.861 1.000 0.909 CA 1.125 10 residues pruned to eliminate duplicates Z: 27 11.854 1.862 0.321 0.346 0.846 0.423 CB 1.319 27 residues pruned to eliminate duplicates 6 1.178 1.683 0.102 0.362 0.400 0.400 CA 0.824 ? Z: 15 14.764 1.880 0.523 0.870 1.000 0.857 CA 1.006 11 residues pruned to eliminate duplicates Z: 26 18.632 2.015 0.332 0.457 0.960 0.600 CB 1.512 26 residues pruned to eliminate duplicates Z: 18 21.308 2.153 0.310 0.608 1.000 0.765 CB 1.654 18 residues pruned to eliminate duplicates Z: 14 15.712 1.882 0.606 0.843 1.000 0.692 CA 1.073 14 residues pruned to eliminate duplicates Z: 7 5.313 1.661 0.360 0.547 0.833 0.667 CA 1.101 7 residues pruned to eliminate duplicates Z: 17 14.017 1.698 0.752 0.823 0.812 0.375 CB 1.096 18 residues pruned to eliminate duplicates Z: 13 13.382 1.935 0.576 0.792 0.917 0.750 CA 1.070 13 residues pruned to eliminate duplicates Z: 18 18.492 1.990 0.488 0.822 0.941 0.824 CB 1.217 18 residues pruned to eliminate duplicates Z: 32 9.263 1.757 0.271 0.351 0.806 0.516 CB 1.086 52 residues pruned to eliminate duplicates Z: 15 21.604 1.777 0.755 0.875 1.000 0.571 CA 1.347 15 residues pruned to eliminate duplicates Z: 6 6.455 1.914 0.422 0.555 0.800 0.400 CB 1.257 Z: 21 19.776 1.943 0.417 0.613 1.000 0.700 CA 1.444 11 residues pruned to eliminate duplicates Z: 16 26.897 2.119 0.674 0.855 0.933 0.667 CB 1.547 18 residues pruned to eliminate duplicates Z: 6 4.730 1.629 0.267 0.843 1.000 0.800 CB 0.763 6 residues pruned to eliminate duplicates Z: 11 5.833 1.664 0.015 0.375 0.900 0.600 CB 1.388 Z: 10 13.140 1.626 0.468 0.812 1.000 0.667 N 1.398 10 residues pruned to eliminate duplicates Z: 13 9.252 1.683 0.261 0.901 1.000 0.917 CB 0.898 Z: 6 3.992 2.018 -0.235 0.426 1.000 0.800 CB 1.249 Z: 8 17.755 1.998 1.021 0.860 0.857 0.714 CB 1.425 8 residues pruned to eliminate duplicates Z: 47 48.268 2.044 0.775 0.898 0.978 0.761 CA 1.434 47 residues pruned to eliminate duplicates Z: 6 6.074 1.800 0.111 0.646 1.000 0.800 CB 1.186 Z: 8 11.031 1.973 0.406 0.627 0.857 0.714 O 1.556 8 residues pruned to eliminate duplicates Z: 8 5.182 1.773 0.114 0.460 0.857 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 25 28.373 1.955 0.487 0.900 0.917 0.792 CA 1.552 25 residues pruned to eliminate duplicates Z: 47 37.844 2.049 0.442 0.905 0.978 0.826 CA 1.374 47 residues pruned to eliminate duplicates Z: 11 16.200 1.832 0.408 0.893 1.000 0.900 CB 1.426 11 residues pruned to eliminate duplicates Z: 8 10.972 1.821 0.523 0.845 1.000 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 13 15.316 1.967 0.560 0.887 1.000 0.750 CA 1.039 13 residues pruned to eliminate duplicates Z: 11 12.016 1.881 0.659 0.861 0.800 0.500 CA 1.118 11 residues pruned to eliminate duplicates Z: 13 6.434 1.720 0.359 0.280 0.917 0.583 CB 1.112 13 residues pruned to eliminate duplicates Z: 19 8.425 1.794 0.448 0.311 0.778 0.444 CB 1.211 6 residues pruned to eliminate duplicates Z: 6 5.130 1.912 0.291 0.608 1.000 0.600 CA 0.839 6 residues pruned to eliminate duplicates Z: 25 34.800 2.055 0.612 0.890 1.000 0.750 CB 1.543 25 residues pruned to eliminate duplicates Z: 13 12.407 1.782 0.476 0.811 0.917 0.667 CA 1.133 13 residues pruned to eliminate duplicates Z: 9 5.298 1.493 0.216 0.362 1.000 0.500 CA 1.197 Z: 11 4.922 1.581 0.380 0.405 0.800 0.600 CB 0.986 Z: 21 11.351 1.788 0.239 0.608 0.900 0.650 N 1.149 21 residues pruned to eliminate duplicates Z: 6 3.007 1.763 0.196 0.360 0.800 0.600 CB 0.927 Z: 20 16.231 2.011 0.281 0.569 0.895 0.684 CB 1.510 20 residues pruned to eliminate duplicates Z: 17 7.465 1.788 0.264 0.354 0.875 0.562 CB 1.105 13 residues pruned to eliminate duplicates Z: 47 40.943 2.008 0.691 0.893 0.870 0.609 CA 1.467 47 residues pruned to eliminate duplicates Z: 21 20.068 1.850 0.557 0.889 1.000 0.950 CA 1.121 22 residues pruned to eliminate duplicates Z: 17 20.260 1.979 0.871 0.818 0.938 0.375 CB 1.107 17 residues pruned to eliminate duplicates Z: 10 9.281 1.721 0.189 0.900 1.000 0.889 CB 1.080 10 residues pruned to eliminate duplicates Z: 9 12.086 1.921 0.739 0.646 0.750 0.500 CB 1.488 9 residues pruned to eliminate duplicates Z: 13 14.864 1.742 0.668 0.804 0.917 0.667 CA 1.236 13 residues pruned to eliminate duplicates Z: 6 3.929 1.668 0.627 0.765 0.800 0.800 CB 0.640 Z: 8 3.969 1.695 0.323 0.303 0.714 0.286 CB 1.166 8 residues pruned to eliminate duplicates Z: 9 12.267 1.807 0.351 0.757 1.000 0.500 N 1.414 Z: 15 13.956 1.754 0.430 0.873 1.000 0.643 CA 1.084 15 residues pruned to eliminate duplicates Z: 21 11.694 1.823 0.331 0.477 0.950 0.550 CA 1.161 21 residues pruned to eliminate duplicates Z: 16 21.522 2.098 0.476 0.821 1.000 0.733 CB 1.359 16 residues pruned to eliminate duplicates Z: 16 14.283 1.795 0.486 0.842 0.933 0.600 CA 1.104 16 residues pruned to eliminate duplicates Z: 7 9.921 1.789 0.424 0.725 1.000 0.833 CA 1.298 Z: 8 4.233 1.575 0.291 0.488 0.714 0.714 N 1.115 Z: 8 13.382 1.836 0.648 0.872 0.857 0.714 CA 1.422 8 residues pruned to eliminate duplicates Z: 11 13.923 1.824 0.576 0.839 1.000 0.800 CA 1.144 12 residues pruned to eliminate duplicates Z: 6 3.781 1.681 0.575 0.588 0.800 0.600 N 0.734 Z: 10 6.060 1.761 0.107 0.571 0.778 0.667 N 1.243 12 residues pruned to eliminate duplicates Z: 10 10.037 1.773 0.261 0.749 1.000 0.667 N 1.198 10 residues pruned to eliminate duplicates Z: 8 7.199 1.651 0.338 0.554 1.000 0.429 CB 1.169 Z: 13 3.945 1.698 -0.138 0.412 0.833 0.583 CB 1.023 13 residues pruned to eliminate duplicates Z: 10 4.398 1.676 0.489 0.389 0.667 0.333 CB 0.992 9 residues pruned to eliminate duplicates Z: 6 5.688 1.363 0.419 0.812 1.000 0.600 CB 1.003 6 residues pruned to eliminate duplicates Z: 15 11.056 1.914 0.437 0.415 0.857 0.429 CA 1.369 15 residues pruned to eliminate duplicates Z: 9 12.113 1.761 1.028 0.877 1.000 0.500 CB 0.871 19 residues pruned to eliminate duplicates Z: 15 12.239 1.994 0.246 0.439 0.929 0.429 CA 1.509 16 residues pruned to eliminate duplicates Z: 15 9.243 1.862 0.244 0.402 0.929 0.714 CB 1.273 15 residues pruned to eliminate duplicates Z: 8 7.935 1.785 0.382 0.747 0.714 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 16 10.076 1.754 0.746 0.480 0.800 0.400 CB 1.084 7 residues pruned to eliminate duplicates Z: 38 38.798 1.989 0.651 0.901 0.973 0.703 CB 1.425 38 residues pruned to eliminate duplicates Z: 15 18.890 1.853 0.934 0.793 0.929 0.643 CA 1.173 14 residues pruned to eliminate duplicates Z: 27 14.874 1.968 0.219 0.444 0.962 0.692 CB 1.339 27 residues pruned to eliminate duplicates Z: 13 4.559 1.777 0.016 0.373 0.917 0.500 CB 0.910 13 residues pruned to eliminate duplicates Z: 6 8.929 1.667 0.790 0.626 1.000 0.600 CA 1.189 Z: 6 5.370 1.774 -0.125 0.788 1.000 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 23 19.151 2.075 0.304 0.517 0.955 0.636 CB 1.553 23 residues pruned to eliminate duplicates Z: 20 23.338 2.005 0.676 0.855 1.000 0.684 CA 1.177 20 residues pruned to eliminate duplicates 6 1.981 1.387 0.121 0.448 0.800 0.600 CB 0.751 ? Z: 14 14.987 1.894 0.443 0.861 0.846 0.462 CA 1.321 14 residues pruned to eliminate duplicates Z: 8 8.909 1.839 0.343 0.865 1.000 1.000 CA 0.999 8 residues pruned to eliminate duplicates Z: 21 13.423 1.814 0.419 0.532 0.850 0.650 CB 1.329 31 residues pruned to eliminate duplicates Z: 7 7.121 1.817 0.488 0.414 0.833 0.333 CB 1.410 4 residues pruned to eliminate duplicates Z: 17 10.198 1.855 0.281 0.421 0.938 0.562 N 1.243 17 residues pruned to eliminate duplicates Z: 16 12.531 1.926 0.306 0.506 0.867 0.600 N 1.474 19 residues pruned to eliminate duplicates Z: 7 6.193 1.861 0.053 0.650 1.000 0.833 CB 1.121 Z: 10 7.049 1.977 0.247 0.798 0.889 0.778 CB 0.826 Z: 47 46.492 2.012 0.800 0.886 0.957 0.652 CA 1.427 47 residues pruned to eliminate duplicates Z: 19 20.372 2.106 0.452 0.648 0.944 0.722 CB 1.449 19 residues pruned to eliminate duplicates Z: 12 7.033 1.497 0.440 0.496 0.909 0.636 CA 1.087 Z: 6 2.534 1.583 -0.176 0.579 1.000 0.600 CB 0.805 Z: 28 32.784 2.021 0.577 0.867 0.926 0.704 CB 1.565 28 residues pruned to eliminate duplicates Z: 8 4.240 1.737 0.404 0.340 0.857 0.429 CB 0.913 8 residues pruned to eliminate duplicates Z: 8 10.730 1.972 0.052 0.772 1.000 0.571 CB 1.536 8 residues pruned to eliminate duplicates Z: 6 5.839 1.902 -0.105 0.819 1.000 1.000 CB 1.162 6 residues pruned to eliminate duplicates Z: 14 14.250 1.910 0.809 0.828 0.769 0.462 CA 1.119 14 residues pruned to eliminate duplicates Z: 6 2.158 1.542 0.230 0.381 0.800 0.600 CB 0.722 6 1.808 1.279 0.456 0.442 0.600 0.400 O 0.768 ? Z: 18 21.534 2.016 0.509 0.911 1.000 0.765 CA 1.216 18 residues pruned to eliminate duplicates Z: 8 3.407 1.523 0.183 0.452 0.857 0.714 CB 0.876 Z: 7 10.063 1.878 0.111 0.856 1.000 1.000 N 1.452 8 residues pruned to eliminate duplicates 6 1.911 1.472 0.294 0.586 1.000 0.600 CB 0.413 ? Z: 8 4.467 1.538 0.335 0.579 0.714 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 7 3.771 1.597 0.126 0.397 1.000 0.500 CA 0.955 6 residues pruned to eliminate duplicates Z: 7 4.291 1.263 0.632 0.375 1.000 0.833 C 0.971 Z: 6 6.883 1.798 0.068 0.811 1.000 0.800 CA 1.223 6 residues pruned to eliminate duplicates Z: 9 4.054 1.817 0.093 0.601 0.750 0.625 N 0.874 7 residues pruned to eliminate duplicates Z: 9 13.815 1.963 0.561 0.855 0.875 0.375 CB 1.344 8 residues pruned to eliminate duplicates Z: 17 13.391 2.048 0.107 0.482 1.000 0.750 N 1.503 17 residues pruned to eliminate duplicates Z: 6 2.594 1.696 -0.017 0.542 1.000 0.800 CB 0.668 Z: 15 19.178 1.730 0.769 0.838 1.000 0.714 CA 1.251 15 residues pruned to eliminate duplicates Z: 20 24.243 1.953 0.760 0.837 0.947 0.842 CA 1.278 20 residues pruned to eliminate duplicates Z: 13 16.698 1.963 0.620 0.873 0.917 0.500 CA 1.204 15 residues pruned to eliminate duplicates Z: 10 7.480 1.690 0.454 0.541 0.778 0.444 CB 1.253 10 residues pruned to eliminate duplicates Z: 7 8.635 1.788 0.631 0.562 1.000 0.667 N 1.138 7 residues pruned to eliminate duplicates Z: 7 11.370 1.735 0.642 0.777 1.000 1.000 CB 1.276 7 residues pruned to eliminate duplicates 6 1.755 1.647 0.299 0.278 0.400 0.400 C 1.178 ? Z: 9 11.150 1.764 0.276 0.794 1.000 0.875 CA 1.353 10 residues pruned to eliminate duplicates Z: 9 3.503 1.559 0.566 0.317 0.625 0.500 CB 0.994 Z: 15 18.862 1.784 0.646 0.878 0.929 0.786 CB 1.342 14 residues pruned to eliminate duplicates Z: 8 2.073 1.352 0.513 0.220 0.571 0.429 CB 0.932 Z: 8 4.786 1.536 0.405 0.429 0.714 0.714 CA 1.263 Z: 11 5.471 1.802 0.067 0.641 0.800 0.500 CB 0.986 11 residues pruned to eliminate duplicates Z: 7 2.667 1.519 0.260 0.321 0.833 0.500 CB 0.831 Z: 15 16.212 1.894 0.817 0.834 0.929 0.429 CA 1.017 13 residues pruned to eliminate duplicates Z: 8 5.690 1.657 0.122 0.628 0.857 0.571 CB 1.196 7 residues pruned to eliminate duplicates 6 1.892 1.310 0.798 0.737 0.800 0.400 CB 0.363 ? Z: 11 2.881 1.352 0.736 0.202 0.700 0.300 CA 0.790 Z: 14 3.166 1.524 0.533 0.236 0.538 0.154 CB 0.947 14 residues pruned to eliminate duplicates Z: 11 14.082 1.741 0.529 0.885 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 8 7.479 1.796 0.303 0.533 0.857 0.571 N 1.364 Z: 9 5.248 1.436 0.902 0.731 0.750 0.750 CB 0.736 Z: 13 12.978 1.918 0.313 0.814 0.833 0.417 CB 1.359 13 residues pruned to eliminate duplicates Z: 16 8.577 1.758 0.572 0.515 0.733 0.400 CB 1.077 16 residues pruned to eliminate duplicates Z: 12 4.338 1.626 0.086 0.374 0.818 0.364 CB 1.036 Z: 11 14.233 1.888 0.581 0.899 1.000 0.800 CA 1.078 11 residues pruned to eliminate duplicates Z: 6 4.076 1.329 0.362 0.783 1.000 0.600 O 0.785 Z: 16 16.478 1.655 0.906 0.898 1.000 0.533 CB 0.964 16 residues pruned to eliminate duplicates Z: 8 10.362 1.944 0.257 0.626 1.000 0.714 CA 1.423 8 residues pruned to eliminate duplicates Z: 8 3.722 1.405 0.418 0.260 0.857 0.286 N 1.084 Z: 6 2.552 1.231 -0.002 0.636 1.000 0.800 CB 0.818 Z: 12 3.200 1.582 0.349 0.206 0.818 0.364 CA 0.783 Z: 7 5.959 1.737 0.283 0.447 1.000 0.500 CB 1.152 5 residues pruned to eliminate duplicates Z: 10 13.457 1.742 0.918 0.912 1.000 0.889 CA 0.951 10 residues pruned to eliminate duplicates Z: 8 2.618 1.400 0.408 0.282 0.571 0.429 CB 1.123 Z: 9 9.630 1.570 0.717 0.827 1.000 0.875 CA 0.951 Z: 22 10.810 1.928 0.437 0.343 0.857 0.429 CA 1.179 22 residues pruned to eliminate duplicates Z: 21 12.303 1.919 0.387 0.422 0.950 0.450 CA 1.180 21 residues pruned to eliminate duplicates Z: 8 11.118 1.779 0.196 0.800 1.000 1.000 CA 1.519 8 residues pruned to eliminate duplicates 6 1.767 1.495 0.026 0.305 0.600 0.600 CB 1.066 ? Z: 7 6.666 1.650 0.331 0.499 0.833 0.833 O 1.489 8 residues pruned to eliminate duplicates Z: 9 8.950 1.469 0.585 0.919 1.000 0.750 CA 0.958 9 residues pruned to eliminate duplicates Z: 11 14.183 1.889 0.435 0.907 1.000 0.800 CA 1.176 11 residues pruned to eliminate duplicates Z: 7 2.560 1.532 0.111 0.271 0.833 0.500 CB 0.956 Z: 12 11.359 1.794 0.332 0.675 0.909 0.818 CB 1.342 12 residues pruned to eliminate duplicates Z: 24 23.136 2.095 0.426 0.520 0.957 0.652 CB 1.655 24 residues pruned to eliminate duplicates Z: 6 4.242 1.659 -0.240 0.760 1.000 0.800 CB 1.195 Z: 7 4.915 1.684 0.975 0.161 0.667 0.333 CB 1.368 Z: 7 7.209 1.887 0.356 0.593 0.833 0.667 CA 1.263 7 residues pruned to eliminate duplicates Z: 11 6.091 1.618 0.466 0.515 0.900 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 10 17.459 2.020 0.699 0.826 1.000 1.000 CB 1.278 10 residues pruned to eliminate duplicates Z: 47 51.924 2.045 0.814 0.915 1.000 0.739 CB 1.459 61 residues pruned to eliminate duplicates 7 1.326 1.418 0.436 0.083 0.667 0.333 N 0.684 ? Z: 7 6.481 1.627 0.507 0.477 0.833 0.333 CA 1.325 Z: 8 3.719 1.597 0.218 0.691 0.857 0.571 CB 0.708 Z: 10 6.924 1.627 0.214 0.579 0.889 0.778 O 1.219 Z: 7 3.690 1.528 0.508 0.253 0.833 0.167 CA 1.041 Z: 7 11.491 1.605 0.773 0.781 1.000 0.333 CA 1.287 7 residues pruned to eliminate duplicates Z: 10 8.168 1.657 0.600 0.794 0.778 0.444 CA 1.020 8 residues pruned to eliminate duplicates Z: 6 6.099 1.545 0.288 0.730 1.000 0.400 O 1.114 Z: 13 8.720 1.776 0.347 0.716 0.917 0.583 CA 0.944 13 residues pruned to eliminate duplicates Z: 6 4.035 1.783 -0.038 0.744 1.000 0.400 CB 0.846 6 residues pruned to eliminate duplicates Z: 23 23.670 1.924 0.567 0.712 0.955 0.773 CB 1.446 23 residues pruned to eliminate duplicates Z: 45 39.639 2.040 0.540 0.909 0.977 0.955 CA 1.381 45 residues pruned to eliminate duplicates Z: 6 3.346 1.279 0.461 0.713 0.800 0.400 N 0.826 Z: 34 24.840 1.938 0.626 0.725 0.879 0.576 CB 1.275 34 residues pruned to eliminate duplicates 6 1.016 1.248 0.110 0.294 0.600 0.400 CB 0.689 ? Z: 15 15.184 1.884 0.399 0.856 1.000 0.643 CA 1.136 15 residues pruned to eliminate duplicates Z: 11 7.910 1.544 0.531 0.873 0.900 0.900 CB 0.856 11 residues pruned to eliminate duplicates Z: 8 6.418 1.485 0.586 0.527 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 8 12.055 1.789 0.532 0.880 1.000 0.714 N 1.204 8 residues pruned to eliminate duplicates Z: 29 13.405 1.804 0.282 0.601 0.857 0.464 CA 1.161 29 residues pruned to eliminate duplicates Z: 6 4.617 1.746 0.035 0.577 1.000 0.600 CB 1.061 Z: 13 13.242 1.786 0.585 0.874 1.000 0.750 CA 0.983 13 residues pruned to eliminate duplicates Z: 19 17.787 1.736 0.781 0.825 0.944 0.611 CA 1.084 19 residues pruned to eliminate duplicates Z: 12 16.592 1.660 0.810 0.869 1.000 0.727 CB 1.216 11 residues pruned to eliminate duplicates Z: 14 11.482 2.146 0.627 0.549 0.692 0.308 CB 1.257 14 residues pruned to eliminate duplicates Z: 15 5.176 1.525 0.360 0.433 0.929 0.500 CB 0.770 6 residues pruned to eliminate duplicates Z: 14 7.219 1.904 0.193 0.517 0.846 0.769 CB 1.024 14 residues pruned to eliminate duplicates Z: 11 10.543 2.051 0.033 0.483 1.000 0.800 CA 1.602 11 residues pruned to eliminate duplicates Z: 8 2.883 1.421 0.517 0.361 0.714 0.429 N 0.822 Z: 15 14.030 1.900 0.707 0.696 0.929 0.857 CA 1.041 15 residues pruned to eliminate duplicates Z: 9 10.942 1.665 0.557 0.796 0.875 0.500 CA 1.316 9 residues pruned to eliminate duplicates Z: 8 5.141 1.640 0.524 0.688 0.857 0.857 CB 0.763 Z: 12 7.772 1.625 0.353 0.349 1.000 0.455 N 1.255 12 residues pruned to eliminate duplicates Z: 10 8.517 1.842 0.417 0.746 1.000 0.778 CA 0.873 10 residues pruned to eliminate duplicates Z: 17 19.883 2.104 0.427 0.826 0.938 0.688 CB 1.332 17 residues pruned to eliminate duplicates Z: 9 3.631 1.308 0.744 0.422 0.750 0.375 N 0.814 Z: 9 2.494 1.350 0.542 0.224 0.625 0.500 C 0.936 Z: 8 2.158 1.542 0.471 0.355 0.857 0.429 CB 0.491 Z: 8 2.474 1.277 0.444 0.266 0.857 0.429 CB 0.772 Z: 6 2.611 1.462 0.719 0.401 0.800 0.400 CB 0.645 Z: 6 5.085 1.643 0.177 0.476 1.000 0.600 CA 1.205 Z: 21 22.267 2.050 0.427 0.746 0.850 0.850 CA 1.606 21 residues pruned to eliminate duplicates Z: 9 3.804 1.728 -0.206 0.768 0.875 0.750 CB 0.884 9 residues pruned to eliminate duplicates Z: 8 3.500 1.402 0.113 0.646 1.000 0.714 CB 0.740 Z: 8 4.321 1.599 0.565 0.603 0.857 0.571 CA 0.691 8 residues pruned to eliminate duplicates Z: 6 3.043 1.700 0.696 0.260 0.600 0.400 CB 1.035 6 1.316 1.438 0.068 0.279 0.800 0.600 CB 0.615 ? Z: 17 13.494 2.086 0.319 0.586 0.812 0.688 CB 1.390 17 residues pruned to eliminate duplicates Z: 6 2.750 0.936 0.909 0.580 0.800 0.400 N 0.797 Z: 18 16.942 2.006 0.278 0.863 1.000 0.824 CA 1.177 18 residues pruned to eliminate duplicates Z: 6 3.888 1.302 0.476 0.669 1.000 0.400 N 0.775 Z: 11 7.405 1.763 0.179 0.573 1.000 0.700 CA 1.050 11 residues pruned to eliminate duplicates Z: 18 10.398 1.729 0.678 0.513 0.647 0.412 CB 1.326 14 residues pruned to eliminate duplicates Z: 20 11.740 1.844 0.038 0.616 1.000 0.895 CA 1.261 20 residues pruned to eliminate duplicates Z: 7 4.437 1.598 0.518 0.552 0.833 0.833 N 0.852 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 8.697 1.940 0.308 0.393 0.929 0.571 CB 1.104 15 residues pruned to eliminate duplicates Z: 7 3.877 1.854 0.347 0.546 0.667 0.667 CB 0.909 7 residues pruned to eliminate duplicates Z: 6 5.827 1.972 0.491 0.644 0.800 0.800 CB 0.969 6 residues pruned to eliminate duplicates Z: 14 9.593 1.912 0.389 0.463 0.923 0.538 CB 1.126 14 residues pruned to eliminate duplicates Z: 13 6.904 1.951 0.273 0.427 0.917 0.500 CB 0.944 13 residues pruned to eliminate duplicates Z: 14 6.114 1.886 0.173 0.464 0.923 0.615 CB 0.862 14 residues pruned to eliminate duplicates Z: 10 4.605 1.858 0.018 0.307 0.778 0.444 CB 1.292 10 residues pruned to eliminate duplicates Z: 7 4.023 2.036 -0.098 0.352 0.833 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 10 5.304 1.959 0.043 0.316 0.778 0.556 CB 1.364 10 residues pruned to eliminate duplicates Z: 12 5.978 1.674 0.178 0.366 0.818 0.364 CB 1.291 12 residues pruned to eliminate duplicates Z: 9 8.015 1.596 0.377 0.802 0.875 0.750 CA 1.132 9 residues pruned to eliminate duplicates Z: 7 3.479 1.425 0.253 0.733 1.000 0.833 CA 0.645 7 residues pruned to eliminate duplicates Z: 10 6.451 1.458 0.583 0.803 0.889 0.778 CA 0.805 9 residues pruned to eliminate duplicates Z: 8 11.173 1.600 0.624 0.891 1.000 0.571 CA 1.168 9 residues pruned to eliminate duplicates Z: 9 11.342 1.542 0.580 0.857 1.000 0.500 CA 1.212 9 residues pruned to eliminate duplicates Z: 6 5.131 1.631 0.491 0.449 1.000 1.000 CB 0.994 Z: 6 2.031 1.226 0.627 0.348 1.000 0.600 CA 0.537 Z: 24 34.326 2.105 0.678 0.877 0.957 0.696 CB 1.538 24 residues pruned to eliminate duplicates Z: 15 25.504 2.125 0.547 0.807 0.929 0.714 CA 1.709 15 residues pruned to eliminate duplicates Z: 17 22.778 2.056 0.629 0.829 0.938 0.562 CB 1.365 17 residues pruned to eliminate duplicates Z: 18 23.071 2.011 0.529 0.735 0.941 0.647 CA 1.566 18 residues pruned to eliminate duplicates Z: 11 19.145 2.104 0.730 0.782 0.900 0.700 CA 1.443 11 residues pruned to eliminate duplicates Z: 25 23.322 2.000 0.535 0.663 0.875 0.750 CB 1.523 25 residues pruned to eliminate duplicates Z: 25 34.029 2.084 0.678 0.829 0.958 0.917 CA 1.560 25 residues pruned to eliminate duplicates Z: 27 34.706 1.986 0.820 0.806 0.962 0.731 CB 1.500 27 residues pruned to eliminate duplicates Z: 28 32.874 1.992 0.681 0.853 0.963 0.704 CA 1.450 28 residues pruned to eliminate duplicates Z: 29 34.612 2.000 0.653 0.814 1.000 0.786 CA 1.505 29 residues pruned to eliminate duplicates Z: 17 32.092 2.136 0.738 0.884 1.000 0.625 CB 1.562 17 residues pruned to eliminate duplicates Z: 29 29.559 1.977 0.598 0.724 0.929 0.679 CB 1.556 29 residues pruned to eliminate duplicates Z: 25 37.578 2.110 0.629 0.851 1.000 0.708 CB 1.651 25 residues pruned to eliminate duplicates Z: 27 30.367 2.011 0.564 0.824 0.962 0.654 CB 1.487 27 residues pruned to eliminate duplicates Z: 29 35.482 2.009 0.751 0.815 0.964 0.643 CB 1.503 29 residues pruned to eliminate duplicates Z: 32 31.139 2.073 0.665 0.738 0.903 0.677 CA 1.449 32 residues pruned to eliminate duplicates Z: 28 32.396 2.012 0.927 0.787 0.963 0.556 CB 1.298 28 residues pruned to eliminate duplicates Z: 26 26.812 1.964 0.685 0.787 0.920 0.440 CB 1.369 26 residues pruned to eliminate duplicates Z: 25 35.957 2.086 0.848 0.851 0.958 0.708 CB 1.470 25 residues pruned to eliminate duplicates Z: 28 31.231 1.979 0.792 0.882 0.926 0.481 CB 1.325 28 residues pruned to eliminate duplicates Z: 18 17.295 1.886 0.836 0.609 0.941 0.529 CB 1.161 18 residues pruned to eliminate duplicates Z: 26 31.316 2.086 0.738 0.801 0.960 0.560 CB 1.383 26 residues pruned to eliminate duplicates Z: 16 23.395 1.906 0.837 0.801 0.933 0.333 CB 1.420 16 residues pruned to eliminate duplicates Z: 44 35.725 1.993 0.799 0.784 0.860 0.535 CB 1.375 44 residues pruned to eliminate duplicates Z: 41 24.444 1.877 0.723 0.571 0.850 0.375 CB 1.312 41 residues pruned to eliminate duplicates Z: 40 35.713 2.043 0.682 0.777 0.897 0.615 CB 1.452 40 residues pruned to eliminate duplicates Z: 23 18.397 1.861 0.516 0.720 0.909 0.591 CB 1.253 23 residues pruned to eliminate duplicates Z: 19 9.510 1.807 0.696 0.606 0.667 0.500 CB 0.992 19 residues pruned to eliminate duplicates Z: 12 3.965 1.632 0.779 0.400 0.636 0.182 CB 0.719 12 residues pruned to eliminate duplicates Z: 41 26.505 1.950 0.745 0.667 0.775 0.525 CB 1.363 41 residues pruned to eliminate duplicates Z: 22 27.228 1.978 0.803 0.859 1.000 0.810 CA 1.226 21 residues pruned to eliminate duplicates Z: 34 36.035 1.954 0.890 0.889 0.909 0.545 CB 1.346 34 residues pruned to eliminate duplicates Z: 19 16.621 1.966 0.682 0.712 0.833 0.611 CA 1.173 19 residues pruned to eliminate duplicates Z: 17 21.983 2.071 0.729 0.874 0.812 0.688 CA 1.375 17 residues pruned to eliminate duplicates Z: 20 25.439 1.982 0.911 0.869 0.947 0.842 CA 1.188 20 residues pruned to eliminate duplicates Z: 17 27.064 2.122 0.831 0.885 0.875 0.688 CA 1.437 17 residues pruned to eliminate duplicates Z: 17 24.847 2.098 0.733 0.908 0.875 0.688 CA 1.387 17 residues pruned to eliminate duplicates Z: 18 27.900 2.039 1.014 0.817 0.941 0.706 CA 1.329 19 residues pruned to eliminate duplicates Z: 14 29.435 1.991 1.437 0.855 1.000 0.615 CA 1.242 13 residues pruned to eliminate duplicates Z: 12 23.720 2.068 1.319 0.831 0.909 0.455 CA 1.233 12 residues pruned to eliminate duplicates Z: 12 24.262 2.108 1.069 0.827 1.000 0.727 CA 1.264 12 residues pruned to eliminate duplicates Z: 17 29.560 2.107 0.865 0.909 0.938 0.625 CA 1.423 17 residues pruned to eliminate duplicates Z: 22 25.799 1.953 1.075 0.858 0.810 0.571 CA 1.263 22 residues pruned to eliminate duplicates Z: 16 18.277 1.942 0.969 0.704 0.933 0.600 CA 1.099 16 residues pruned to eliminate duplicates Z: 20 29.975 2.006 1.095 0.858 0.895 0.421 CB 1.347 20 residues pruned to eliminate duplicates Z: 10 4.037 1.575 0.203 0.312 0.889 0.111 CB 0.984 10 residues pruned to eliminate duplicates Z: 9 2.566 1.579 -0.014 0.329 0.875 0.375 O 0.803 9 residues pruned to eliminate duplicates Z: 8 8.156 1.819 0.930 0.556 0.714 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 10 7.231 1.766 0.541 0.474 0.889 0.556 CB 1.022 19 residues pruned to eliminate duplicates Z: 18 14.587 1.777 0.568 0.740 0.941 0.471 CA 1.088 19 residues pruned to eliminate duplicates Z: 13 17.323 2.018 0.951 0.857 0.917 0.500 CA 1.020 13 residues pruned to eliminate duplicates Z: 20 12.974 1.899 0.516 0.520 0.842 0.579 CA 1.203 18 residues pruned to eliminate duplicates Z: 12 16.028 1.996 0.565 0.906 1.000 0.727 CA 1.100 12 residues pruned to eliminate duplicates Z: 14 18.993 1.981 0.756 0.695 1.000 0.615 CA 1.267 14 residues pruned to eliminate duplicates Z: 14 17.466 2.009 0.572 0.699 1.000 0.692 N 1.280 14 residues pruned to eliminate duplicates Z: 22 17.333 1.812 0.759 0.452 1.000 0.429 CA 1.246 16 residues pruned to eliminate duplicates Z: 13 21.292 2.112 1.003 0.820 1.000 0.333 CA 1.101 15 residues pruned to eliminate duplicates Z: 14 20.078 1.996 0.989 0.823 0.923 0.538 CA 1.149 13 residues pruned to eliminate duplicates Z: 14 19.216 1.990 0.913 0.850 0.923 0.462 CA 1.124 14 residues pruned to eliminate duplicates Z: 21 20.150 1.847 0.981 0.495 0.950 0.500 CB 1.303 42 residues pruned to eliminate duplicates Z: 17 9.278 1.565 0.412 0.494 0.875 0.625 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 5.249 1.430 0.674 0.638 1.000 1.000 O 0.862 6 residues pruned to eliminate duplicates Z: 8 5.250 1.866 0.328 0.415 0.857 0.571 CA 1.021 8 residues pruned to eliminate duplicates Z: 11 7.847 1.665 0.195 0.632 1.000 0.600 CB 1.102 11 residues pruned to eliminate duplicates Z: 8 5.228 1.887 -0.080 0.535 0.857 0.429 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 2.732 1.851 -0.099 0.393 0.714 0.143 CB 0.971 8 residues pruned to eliminate duplicates Z: 7 4.363 1.969 0.086 0.440 0.833 0.333 CB 1.064 7 residues pruned to eliminate duplicates Z: 6 7.619 1.810 0.499 0.529 1.000 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 25 8.030 1.515 0.439 0.409 0.833 0.625 CA 0.993 32 residues pruned to eliminate duplicates Z: 10 4.768 1.485 0.532 0.325 0.778 0.556 CB 1.088 Z: 11 10.613 1.596 0.775 0.868 1.000 0.600 CA 0.866 15 residues pruned to eliminate duplicates Z: 10 11.837 1.566 0.877 0.869 1.000 0.444 CA 0.980 14 residues pruned to eliminate duplicates Z: 6 3.719 1.537 0.905 0.742 0.800 0.400 CA 0.572 6 residues pruned to eliminate duplicates 6 1.149 1.283 0.260 0.579 1.000 0.800 CA 0.294 ? Z: 7 3.855 1.433 0.633 0.667 0.833 0.667 CA 0.691 7 residues pruned to eliminate duplicates 6 0.295 1.352 0.634 0.610 0.800 0.600 CB 0.067 ? Z: 20 18.928 2.065 0.433 0.622 1.000 0.737 CA 1.307 20 residues pruned to eliminate duplicates Z: 22 14.321 1.933 0.545 0.403 1.000 0.524 CB 1.160 21 residues pruned to eliminate duplicates Z: 7 3.264 1.676 0.673 0.296 0.500 0.167 CB 1.194 7 residues pruned to eliminate duplicates Z: 20 12.799 1.968 0.408 0.337 1.000 0.632 CB 1.266 20 residues pruned to eliminate duplicates Z: 16 13.893 2.102 0.468 0.418 0.933 0.600 CA 1.356 16 residues pruned to eliminate duplicates Z: 17 11.292 1.901 0.502 0.354 0.938 0.562 CA 1.236 17 residues pruned to eliminate duplicates Z: 19 12.241 2.062 0.443 0.361 0.889 0.500 CA 1.268 19 residues pruned to eliminate duplicates Z: 19 14.458 2.045 0.451 0.373 1.000 0.611 CA 1.315 19 residues pruned to eliminate duplicates Z: 24 11.824 1.844 0.493 0.443 0.870 0.522 CA 1.092 24 residues pruned to eliminate duplicates Z: 17 10.231 1.961 0.259 0.453 1.000 0.625 CA 1.087 17 residues pruned to eliminate duplicates Z: 20 11.065 1.969 0.399 0.402 0.842 0.368 CA 1.214 20 residues pruned to eliminate duplicates Z: 19 11.523 2.045 0.299 0.363 0.889 0.611 CA 1.332 19 residues pruned to eliminate duplicates Z: 22 11.583 1.926 0.341 0.529 0.762 0.524 CB 1.249 22 residues pruned to eliminate duplicates Z: 24 15.553 1.924 0.569 0.487 0.913 0.565 CA 1.192 24 residues pruned to eliminate duplicates Z: 6 7.626 1.857 1.171 0.833 0.800 0.200 CB 0.793 6 residues pruned to eliminate duplicates Z: 25 13.120 1.877 0.582 0.443 0.833 0.417 CA 1.147 25 residues pruned to eliminate duplicates Z: 25 13.054 1.916 0.522 0.477 0.792 0.333 CB 1.181 25 residues pruned to eliminate duplicates Z: 25 11.541 1.860 0.468 0.443 0.792 0.375 CB 1.156 25 residues pruned to eliminate duplicates Z: 27 14.171 1.868 0.396 0.614 0.769 0.500 CB 1.244 24 residues pruned to eliminate duplicates Z: 9 4.519 1.614 0.731 0.568 0.750 0.500 CB 0.714 9 residues pruned to eliminate duplicates Z: 9 4.008 1.692 0.053 0.412 1.000 0.375 CB 0.872 9 residues pruned to eliminate duplicates Z: 12 4.351 1.705 0.085 0.316 0.818 0.273 CB 1.062 12 residues pruned to eliminate duplicates Z: 11 7.682 1.825 0.132 0.491 1.000 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 30 18.490 1.966 0.399 0.529 0.897 0.586 CA 1.352 31 residues pruned to eliminate duplicates Z: 10 14.343 2.021 0.491 0.917 1.000 1.000 CA 1.120 10 residues pruned to eliminate duplicates Z: 22 14.175 1.881 0.598 0.655 0.810 0.476 CB 1.100 22 residues pruned to eliminate duplicates Z: 16 14.823 1.941 0.433 0.714 0.867 0.533 CA 1.308 16 residues pruned to eliminate duplicates Z: 18 13.249 1.885 0.446 0.610 0.882 0.529 CB 1.204 18 residues pruned to eliminate duplicates Z: 13 9.876 1.970 0.418 0.654 0.833 0.750 CA 1.061 13 residues pruned to eliminate duplicates Z: 17 13.558 1.910 0.398 0.601 0.875 0.500 CA 1.318 17 residues pruned to eliminate duplicates Z: 18 13.513 1.886 0.521 0.531 0.824 0.471 CB 1.345 18 residues pruned to eliminate duplicates Z: 12 14.777 1.835 0.608 0.812 0.909 0.545 CA 1.266 12 residues pruned to eliminate duplicates Z: 25 19.738 1.910 0.405 0.661 1.000 0.625 CA 1.293 25 residues pruned to eliminate duplicates Z: 25 18.483 1.906 0.257 0.671 0.958 0.583 CA 1.404 25 residues pruned to eliminate duplicates Z: 7 5.569 1.733 0.779 0.303 1.000 0.667 CA 0.918 7 residues pruned to eliminate duplicates Z: 19 18.579 1.956 0.580 0.699 0.944 0.667 CA 1.252 19 residues pruned to eliminate duplicates Z: 23 17.669 1.859 0.575 0.554 0.955 0.500 CA 1.278 23 residues pruned to eliminate duplicates Z: 22 19.215 1.978 0.504 0.666 1.000 0.571 CA 1.209 22 residues pruned to eliminate duplicates Z: 17 17.209 2.049 0.461 0.712 0.938 0.562 CA 1.265 17 residues pruned to eliminate duplicates Z: 24 16.922 1.867 0.340 0.620 0.913 0.522 CA 1.380 24 residues pruned to eliminate duplicates Z: 16 18.587 2.031 0.654 0.697 1.000 0.600 CA 1.193 16 residues pruned to eliminate duplicates Z: 24 17.925 1.852 0.612 0.612 0.913 0.478 CA 1.233 28 residues pruned to eliminate duplicates Z: 14 13.360 1.902 0.522 0.847 1.000 0.615 CA 0.950 14 residues pruned to eliminate duplicates Z: 21 18.167 1.914 0.656 0.691 0.900 0.600 CA 1.195 21 residues pruned to eliminate duplicates Z: 15 15.194 1.938 0.574 0.806 0.857 0.500 CA 1.189 15 residues pruned to eliminate duplicates Z: 31 16.070 1.821 0.382 0.565 0.833 0.400 CB 1.314 31 residues pruned to eliminate duplicates Z: 21 14.651 1.874 0.249 0.711 0.950 0.450 CA 1.216 21 residues pruned to eliminate duplicates Z: 21 19.442 1.949 0.480 0.723 0.950 0.650 CB 1.297 21 residues pruned to eliminate duplicates Z: 33 22.149 1.926 0.444 0.662 0.938 0.594 CA 1.292 35 residues pruned to eliminate duplicates Z: 15 13.780 1.903 0.403 0.843 1.000 0.429 CA 1.027 15 residues pruned to eliminate duplicates Z: 29 22.777 2.043 0.409 0.708 0.964 0.714 CA 1.284 29 residues pruned to eliminate duplicates Z: 26 25.624 2.000 0.583 0.762 1.000 0.440 CA 1.283 27 residues pruned to eliminate duplicates Z: 25 21.236 1.947 0.494 0.748 0.917 0.333 CA 1.303 25 residues pruned to eliminate duplicates Z: 10 9.733 2.036 0.337 0.570 0.889 0.778 CA 1.253 10 residues pruned to eliminate duplicates Z: 11 9.252 2.038 0.210 0.728 0.800 0.700 CA 1.208 11 residues pruned to eliminate duplicates Z: 36 25.959 1.969 0.499 0.647 0.943 0.571 CA 1.375 36 residues pruned to eliminate duplicates Z: 8 14.818 2.188 0.419 0.898 1.000 0.857 CA 1.291 8 residues pruned to eliminate duplicates Z: 13 12.727 1.931 0.534 0.591 0.833 0.417 CA 1.364 13 residues pruned to eliminate duplicates Z: 11 19.247 2.018 0.826 0.795 0.900 0.300 CB 1.417 11 residues pruned to eliminate duplicates Z: 31 20.209 1.901 0.693 0.612 0.800 0.600 CB 1.289 31 residues pruned to eliminate duplicates Z: 11 14.681 1.971 0.705 0.716 0.800 0.600 CA 1.420 11 residues pruned to eliminate duplicates Z: 13 12.125 1.866 0.808 0.654 0.667 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 24 21.167 2.099 0.277 0.514 1.000 0.739 N 1.624 24 residues pruned to eliminate duplicates Z: 27 15.097 2.006 0.256 0.441 0.885 0.577 CB 1.412 27 residues pruned to eliminate duplicates Z: 24 17.914 2.083 0.241 0.450 0.957 0.565 CB 1.590 24 residues pruned to eliminate duplicates Z: 39 23.168 1.991 0.427 0.502 0.921 0.632 CB 1.433 69 residues pruned to eliminate duplicates Z: 25 18.308 2.073 0.316 0.451 0.958 0.500 CB 1.503 Z: 6 4.197 1.888 0.038 0.380 0.800 0.600 CA 1.361 6 residues pruned to eliminate duplicates Z: 27 20.044 2.007 0.423 0.463 0.962 0.654 CB 1.487 25 residues pruned to eliminate duplicates Z: 6 3.548 1.786 0.971 0.318 0.600 0.200 CB 0.918 6 residues pruned to eliminate duplicates Z: 26 16.496 2.005 0.323 0.464 0.880 0.680 CB 1.467 26 residues pruned to eliminate duplicates Z: 27 17.890 2.007 0.367 0.453 0.923 0.577 CB 1.455 28 residues pruned to eliminate duplicates Z: 9 13.431 1.990 0.500 0.540 1.000 0.500 CB 1.529 11 residues pruned to eliminate duplicates Z: 10 9.963 1.799 0.741 0.515 1.000 0.333 CB 1.045 10 residues pruned to eliminate duplicates Z: 26 18.001 2.057 0.318 0.486 0.880 0.600 N 1.530 26 residues pruned to eliminate duplicates Z: 32 20.501 1.999 0.232 0.553 0.968 0.677 CB 1.467 26 residues pruned to eliminate duplicates Z: 10 7.973 1.856 0.650 0.638 0.778 0.222 CB 0.980 10 residues pruned to eliminate duplicates Z: 30 20.595 2.046 0.239 0.547 0.931 0.655 CB 1.548 30 residues pruned to eliminate duplicates Z: 25 16.667 2.018 0.290 0.486 0.917 0.542 N 1.446 25 residues pruned to eliminate duplicates Z: 15 12.239 1.895 0.350 0.631 0.857 0.571 CB 1.319 15 residues pruned to eliminate duplicates Z: 31 22.933 2.009 0.325 0.584 0.967 0.667 N 1.500 30 residues pruned to eliminate duplicates Z: 14 14.923 1.857 0.282 0.878 0.923 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 30 22.300 2.052 0.314 0.567 0.931 0.724 N 1.546 30 residues pruned to eliminate duplicates Z: 19 10.062 1.739 0.447 0.494 0.833 0.278 CB 1.138 19 residues pruned to eliminate duplicates Z: 51 23.191 1.878 0.406 0.490 0.920 0.520 CB 1.364 82 residues pruned to eliminate duplicates Z: 27 11.702 1.648 0.456 0.541 0.846 0.577 CB 1.086 15 residues pruned to eliminate duplicates Z: 23 15.439 1.842 0.548 0.759 0.818 0.500 CB 1.121 21 residues pruned to eliminate duplicates Z: 23 18.604 1.893 0.414 0.762 0.909 0.545 CB 1.291 23 residues pruned to eliminate duplicates Z: 8 12.767 1.981 0.443 0.756 1.000 0.429 CB 1.344 8 residues pruned to eliminate duplicates Z: 20 12.503 1.738 0.644 0.590 0.789 0.421 CB 1.167 20 residues pruned to eliminate duplicates Z: 8 15.251 1.997 0.886 0.873 0.857 0.571 CB 1.300 11 residues pruned to eliminate duplicates Z: 6 9.936 1.854 0.627 0.738 0.800 0.400 CA 1.488 6 residues pruned to eliminate duplicates Z: 13 12.192 1.765 0.612 0.672 0.917 0.833 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 14.391 1.918 0.465 0.867 1.000 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 15 11.448 1.702 0.493 0.579 0.929 0.786 CB 1.201 14 residues pruned to eliminate duplicates Z: 6 7.030 1.554 0.403 0.801 1.000 0.600 CA 1.109 Z: 7 6.622 1.665 0.172 0.663 1.000 0.667 CA 1.190 6 residues pruned to eliminate duplicates Z: 6 2.404 1.385 0.324 0.346 1.000 0.600 CA 0.693 Z: 8 6.268 1.948 0.263 0.605 0.714 0.429 CB 1.221 6 residues pruned to eliminate duplicates Z: 11 11.638 1.943 0.671 0.761 1.000 0.700 CB 0.899 12 residues pruned to eliminate duplicates Z: 8 9.232 2.012 0.443 0.769 0.714 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 8 6.899 1.919 0.578 0.545 0.714 0.286 CA 1.153 8 residues pruned to eliminate duplicates Z: 10 7.935 1.966 0.319 0.630 0.778 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 15 9.158 1.898 0.202 0.527 0.929 0.500 CB 1.125 12 residues pruned to eliminate duplicates Z: 10 9.056 2.049 0.460 0.719 0.889 0.556 CB 0.931 12 residues pruned to eliminate duplicates Z: 10 9.038 2.031 0.261 0.750 1.000 0.556 CB 0.941 10 residues pruned to eliminate duplicates Z: 10 7.912 2.004 0.151 0.773 1.000 0.667 CB 0.898 10 residues pruned to eliminate duplicates Z: 20 7.832 1.680 0.112 0.488 0.895 0.579 CB 1.088 13 residues pruned to eliminate duplicates Z: 11 8.835 1.930 0.474 0.527 0.900 0.500 CB 1.062 11 residues pruned to eliminate duplicates Z: 24 9.633 1.783 0.224 0.523 0.870 0.391 CB 1.035 28 residues pruned to eliminate duplicates Z: 9 7.138 1.830 0.224 0.465 0.875 0.375 CB 1.335 11 residues pruned to eliminate duplicates Z: 16 17.928 1.765 0.358 0.890 1.000 0.867 CA 1.388 16 residues pruned to eliminate duplicates Z: 8 7.001 1.932 0.255 0.480 0.857 0.429 CB 1.299 8 residues pruned to eliminate duplicates Z: 9 6.274 1.856 0.495 0.350 0.750 0.375 CB 1.254 9 residues pruned to eliminate duplicates Z: 20 18.432 1.704 0.858 0.629 0.947 0.579 CB 1.250 16 residues pruned to eliminate duplicates Z: 15 21.340 1.753 0.701 0.903 1.000 0.857 CB 1.363 15 residues pruned to eliminate duplicates Z: 19 16.965 1.784 0.644 0.734 0.889 0.722 CB 1.243 19 residues pruned to eliminate duplicates Z: 18 18.204 1.805 0.820 0.747 0.824 0.647 CB 1.308 18 residues pruned to eliminate duplicates Z: 21 14.519 1.777 0.620 0.648 0.800 0.550 CB 1.228 21 residues pruned to eliminate duplicates Z: 20 13.838 1.767 0.718 0.614 0.842 0.632 CB 1.114 20 residues pruned to eliminate duplicates Z: 22 16.109 1.735 0.745 0.654 0.810 0.524 CB 1.243 23 residues pruned to eliminate duplicates Z: 17 19.260 1.716 0.716 0.835 1.000 0.562 CB 1.224 19 residues pruned to eliminate duplicates Z: 16 18.551 1.761 0.596 0.859 0.933 0.667 CB 1.344 16 residues pruned to eliminate duplicates Z: 19 14.854 1.769 0.614 0.687 0.833 0.500 CB 1.239 19 residues pruned to eliminate duplicates Z: 22 17.870 1.731 0.720 0.729 0.905 0.476 CB 1.177 22 residues pruned to eliminate duplicates Z: 17 16.411 1.678 0.644 0.809 1.000 0.938 CA 1.136 17 residues pruned to eliminate duplicates Z: 12 9.805 1.909 0.283 0.403 0.909 0.364 N 1.470 11 residues pruned to eliminate duplicates Z: 10 9.792 1.912 0.295 0.639 0.889 0.667 N 1.302 10 residues pruned to eliminate duplicates Z: 17 14.148 1.879 0.319 0.555 0.938 0.438 N 1.443 17 residues pruned to eliminate duplicates Z: 20 11.346 1.847 0.237 0.480 0.789 0.316 N 1.472 20 residues pruned to eliminate duplicates Z: 18 13.543 1.883 0.266 0.528 0.882 0.529 CB 1.519 18 residues pruned to eliminate duplicates Z: 17 12.599 1.932 0.285 0.491 0.875 0.438 N 1.464 17 residues pruned to eliminate duplicates Z: 11 10.099 1.767 0.601 0.546 0.900 0.400 N 1.199 11 residues pruned to eliminate duplicates Z: 7 3.276 1.711 0.411 0.425 0.833 0.667 CB 0.719 7 residues pruned to eliminate duplicates Z: 13 8.910 1.900 0.317 0.388 0.833 0.583 CA 1.389 13 residues pruned to eliminate duplicates Z: 17 14.959 1.945 0.421 0.535 0.875 0.625 N 1.494 17 residues pruned to eliminate duplicates Z: 17 14.754 1.934 0.341 0.594 0.875 0.688 N 1.487 17 residues pruned to eliminate duplicates Z: 17 15.097 1.925 0.473 0.567 0.875 0.562 N 1.425 17 residues pruned to eliminate duplicates Z: 12 9.889 1.934 0.276 0.561 0.818 0.636 CA 1.392 12 residues pruned to eliminate duplicates Z: 18 11.729 1.896 0.307 0.499 0.824 0.412 N 1.396 18 residues pruned to eliminate duplicates Z: 17 14.133 1.950 0.331 0.540 0.875 0.500 N 1.497 17 residues pruned to eliminate duplicates Z: 9 2.488 1.664 -0.093 0.397 0.750 0.625 CB 0.866 9 residues pruned to eliminate duplicates Z: 11 3.493 1.651 -0.097 0.498 0.800 0.600 CB 0.928 11 residues pruned to eliminate duplicates Z: 20 22.219 2.168 0.467 0.646 0.895 0.842 CB 1.564 20 residues pruned to eliminate duplicates Z: 27 16.524 1.932 0.390 0.458 0.885 0.423 CB 1.424 26 residues pruned to eliminate duplicates Z: 6 5.108 1.565 0.202 0.454 1.000 0.600 CA 1.272 6 residues pruned to eliminate duplicates Z: 25 21.058 2.133 0.299 0.630 0.958 0.542 CB 1.433 25 residues pruned to eliminate duplicates Z: 18 20.556 2.181 0.662 0.625 0.882 0.706 CB 1.386 18 residues pruned to eliminate duplicates Z: 21 22.185 2.172 0.495 0.587 0.950 0.650 CB 1.480 21 residues pruned to eliminate duplicates Z: 25 22.265 2.152 0.317 0.616 0.958 0.708 CB 1.500 25 residues pruned to eliminate duplicates Z: 17 25.049 2.245 0.686 0.652 1.000 0.562 CB 1.435 17 residues pruned to eliminate duplicates Z: 20 20.267 2.045 0.617 0.583 0.895 0.632 CB 1.452 20 residues pruned to eliminate duplicates Z: 24 19.204 2.088 0.633 0.593 0.826 0.522 CB 1.301 24 residues pruned to eliminate duplicates Z: 17 21.860 2.223 0.556 0.656 0.938 0.625 CB 1.458 17 residues pruned to eliminate duplicates Z: 14 16.060 2.245 0.566 0.479 0.846 0.615 CB 1.530 14 residues pruned to eliminate duplicates Z: 27 19.690 2.001 0.527 0.573 0.846 0.462 CB 1.391 27 residues pruned to eliminate duplicates Z: 27 23.641 2.053 0.589 0.596 0.923 0.615 CB 1.405 23 residues pruned to eliminate duplicates Z: 17 21.149 2.013 0.456 0.866 1.000 0.812 CB 1.320 17 residues pruned to eliminate duplicates Z: 20 20.979 2.088 0.574 0.663 0.895 0.737 CB 1.407 20 residues pruned to eliminate duplicates Z: 25 24.772 2.100 0.586 0.637 0.958 0.708 CB 1.392 25 residues pruned to eliminate duplicates Z: 9 9.454 1.858 0.417 0.406 1.000 0.125 CB 1.402 9 residues pruned to eliminate duplicates Z: 27 22.250 2.080 0.570 0.590 0.846 0.615 CB 1.449 27 residues pruned to eliminate duplicates Z: 28 25.358 2.039 0.567 0.609 0.926 0.444 CB 1.487 27 residues pruned to eliminate duplicates Z: 7 7.345 1.930 0.057 0.554 1.000 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 7 3.455 1.304 0.427 0.342 1.000 0.333 CB 0.900 7 residues pruned to eliminate duplicates Z: 27 26.899 2.060 0.603 0.626 0.962 0.692 CB 1.475 28 residues pruned to eliminate duplicates 310 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 6 E: 15 F: 9 G: 48 H: 11 I: 11 J: 37 K: 36 L: 23 M: 7 N: 36 O: 20 P: 27 CC for partial structure against native data = 22.49 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.481, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2870 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 550 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 22.059 2.240 0.761 0.863 0.750 0.583 CA 1.579 B: 16 27.010 2.292 0.462 0.868 0.933 0.667 CB 1.630 C: 17 25.708 2.251 0.499 0.882 0.938 0.625 CB 1.470 16 residues pruned to eliminate duplicates D: 18 22.457 2.138 0.409 0.807 0.941 0.706 CB 1.471 18 residues pruned to eliminate duplicates E: 47 42.232 2.050 0.587 0.927 1.000 0.826 CA 1.341 13 residues pruned to eliminate duplicates F: 26 36.771 2.134 0.636 0.904 0.960 0.840 CB 1.563 25 residues pruned to eliminate duplicates G: 13 26.377 2.045 1.120 0.858 0.917 0.500 CA 1.411 13 residues pruned to eliminate duplicates H: 22 25.989 2.070 0.517 0.881 0.905 0.619 CA 1.445 22 residues pruned to eliminate duplicates I: 17 29.795 2.196 0.643 0.897 1.000 0.875 CB 1.477 17 residues pruned to eliminate duplicates J: 17 21.567 2.220 0.288 0.850 0.938 0.812 CB 1.489 17 residues pruned to eliminate duplicates K: 29 27.980 2.091 0.582 0.894 0.857 0.786 CB 1.337 29 residues pruned to eliminate duplicates L: 17 24.653 2.236 0.526 0.862 0.875 0.625 CB 1.516 17 residues pruned to eliminate duplicates M: 48 45.324 2.031 0.676 0.896 0.979 0.830 CA 1.422 48 residues pruned to eliminate duplicates N: 9 13.191 2.045 0.348 0.889 0.750 0.625 CA 1.624 O: 18 13.379 1.996 0.461 0.400 1.000 0.706 CA 1.237 P: 8 13.903 2.132 0.123 0.874 1.000 0.857 CA 1.598 9 residues pruned to eliminate duplicates Q: 35 33.400 2.026 0.416 0.917 0.971 0.765 CB 1.452 35 residues pruned to eliminate duplicates R: 20 28.188 2.092 0.784 0.843 0.895 0.684 CA 1.442 20 residues pruned to eliminate duplicates S: 16 16.146 1.764 0.504 0.811 1.000 0.533 CB 1.199 T: 8 4.517 1.677 0.142 0.448 0.714 0.429 N 1.317 U: 12 12.530 1.848 0.460 0.813 1.000 0.818 CB 1.067 V: 13 11.612 1.684 0.598 0.828 0.917 0.833 CB 1.024 W: 12 12.269 2.017 0.416 0.786 0.818 0.545 CB 1.231 12 residues pruned to eliminate duplicates X: 8 11.421 1.950 0.312 0.915 1.000 1.000 CB 1.192 8 residues pruned to eliminate duplicates Y: 15 14.654 1.859 0.243 0.892 1.000 0.786 CA 1.217 Z: 16 29.659 2.234 0.922 0.808 0.867 0.467 CB 1.573 16 residues pruned to eliminate duplicates Z: 23 29.738 2.274 0.500 0.670 1.000 0.591 CB 1.589 17 residues pruned to eliminate duplicates Z: 8 11.894 1.956 0.297 0.855 1.000 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 19 28.349 2.037 0.575 0.889 1.000 0.944 CA 1.500 19 residues pruned to eliminate duplicates Z: 6 3.058 1.689 -0.142 0.473 0.800 0.400 CB 1.212 Z: 47 35.154 2.019 0.508 0.891 0.978 0.804 CA 1.250 47 residues pruned to eliminate duplicates Z: 16 25.505 2.006 0.825 0.891 1.000 0.800 CA 1.294 16 residues pruned to eliminate duplicates Z: 18 27.953 2.164 0.719 0.784 0.941 0.412 CB 1.508 18 residues pruned to eliminate duplicates Z: 13 17.729 1.774 0.724 0.826 1.000 0.917 CB 1.262 12 residues pruned to eliminate duplicates Z: 17 7.050 1.894 0.011 0.309 0.938 0.562 CB 1.215 Z: 33 27.671 2.047 0.697 0.816 0.781 0.594 CB 1.369 33 residues pruned to eliminate duplicates Z: 8 11.001 2.122 0.431 0.587 0.857 0.714 CB 1.469 Z: 14 7.289 2.050 0.067 0.450 0.846 0.538 CB 1.149 14 residues pruned to eliminate duplicates Z: 9 16.762 2.096 0.508 0.913 1.000 0.625 CA 1.327 7 residues pruned to eliminate duplicates Z: 13 8.170 1.668 0.372 0.467 0.833 0.583 CB 1.280 Z: 9 21.975 2.170 0.872 0.798 1.000 0.625 CA 1.474 9 residues pruned to eliminate duplicates Z: 15 16.340 1.862 0.262 0.895 1.000 0.857 CB 1.333 16 residues pruned to eliminate duplicates Z: 10 6.087 1.676 0.203 0.560 0.889 0.556 CB 1.068 12 residues pruned to eliminate duplicates Z: 28 32.795 2.087 0.439 0.902 0.963 0.889 CA 1.556 27 residues pruned to eliminate duplicates Z: 17 23.625 2.304 0.411 0.763 0.938 0.750 CB 1.534 17 residues pruned to eliminate duplicates Z: 15 10.517 1.798 0.290 0.480 0.929 0.571 CB 1.332 Z: 26 27.523 2.219 0.450 0.625 0.920 0.760 CA 1.654 26 residues pruned to eliminate duplicates Z: 12 10.052 1.814 0.649 0.414 0.818 0.455 CA 1.354 8 residues pruned to eliminate duplicates Z: 18 25.091 1.937 0.644 0.875 1.000 0.588 CB 1.390 18 residues pruned to eliminate duplicates Z: 14 8.091 2.012 0.212 0.430 0.923 0.615 CB 1.072 11 residues pruned to eliminate duplicates Z: 18 27.822 1.998 1.010 0.873 1.000 0.412 CB 1.223 18 residues pruned to eliminate duplicates Z: 9 13.060 1.848 0.372 0.711 1.000 0.750 N 1.504 Z: 17 32.660 1.975 1.315 0.902 1.000 0.688 CA 1.274 17 residues pruned to eliminate duplicates Z: 28 30.554 2.029 0.493 0.880 0.963 0.778 CA 1.460 28 residues pruned to eliminate duplicates Z: 14 16.987 1.925 0.520 0.804 1.000 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 22 14.571 1.901 0.376 0.536 0.952 0.667 CB 1.232 23 residues pruned to eliminate duplicates Z: 14 24.263 2.029 1.111 0.865 0.923 0.538 CA 1.247 14 residues pruned to eliminate duplicates Z: 8 16.459 2.164 0.448 0.874 1.000 0.714 CA 1.444 8 residues pruned to eliminate duplicates Z: 11 17.180 1.979 0.701 0.890 0.900 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 7.360 2.020 -0.093 0.667 1.000 0.600 CB 1.539 Z: 19 18.160 1.981 0.503 0.889 0.944 0.722 CA 1.096 19 residues pruned to eliminate duplicates Z: 12 10.472 1.545 0.487 0.783 1.000 0.636 CB 1.071 Z: 15 22.719 2.067 0.750 0.861 1.000 0.714 CA 1.233 15 residues pruned to eliminate duplicates Z: 9 14.420 2.039 0.525 0.685 0.875 0.875 CA 1.581 9 residues pruned to eliminate duplicates Z: 11 18.115 1.968 0.609 0.889 1.000 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 16 23.380 1.992 0.832 0.881 0.933 0.533 CA 1.284 16 residues pruned to eliminate duplicates Z: 13 16.262 1.860 0.563 0.836 0.917 0.667 CA 1.319 13 residues pruned to eliminate duplicates Z: 9 13.152 2.041 1.142 0.527 0.750 0.500 CA 1.380 9 residues pruned to eliminate duplicates Z: 37 31.467 1.971 0.356 0.882 1.000 0.806 CA 1.420 37 residues pruned to eliminate duplicates Z: 13 19.001 2.171 0.770 0.795 0.833 0.583 CB 1.323 13 residues pruned to eliminate duplicates Z: 7 3.435 1.720 0.176 0.447 0.833 0.667 CB 0.878 Z: 6 6.955 1.654 0.687 0.618 0.800 0.600 CA 1.247 Z: 10 13.351 1.946 0.152 0.817 1.000 0.778 CA 1.507 10 residues pruned to eliminate duplicates Z: 10 17.761 2.075 0.352 0.881 1.000 0.889 CA 1.527 10 residues pruned to eliminate duplicates Z: 18 18.638 2.058 0.181 0.853 0.941 0.647 CB 1.461 18 residues pruned to eliminate duplicates Z: 14 5.272 2.026 0.118 0.289 0.846 0.462 CB 0.966 14 residues pruned to eliminate duplicates Z: 15 6.852 1.875 0.295 0.384 0.714 0.714 CB 1.194 13 residues pruned to eliminate duplicates Z: 8 12.439 1.717 0.835 0.786 1.000 0.571 CA 1.161 8 residues pruned to eliminate duplicates Z: 25 17.132 1.885 0.394 0.500 0.958 0.750 CB 1.388 25 residues pruned to eliminate duplicates Z: 17 25.594 1.979 0.943 0.859 1.000 0.625 CA 1.225 17 residues pruned to eliminate duplicates Z: 15 10.310 1.816 0.420 0.813 0.714 0.571 CA 1.139 15 residues pruned to eliminate duplicates Z: 10 10.654 1.775 0.413 0.632 1.000 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 9 11.793 1.954 0.307 0.904 1.000 0.875 CB 1.162 9 residues pruned to eliminate duplicates Z: 15 22.840 2.170 0.546 0.846 0.929 0.571 CB 1.455 15 residues pruned to eliminate duplicates Z: 17 24.982 1.930 0.933 0.840 1.000 0.812 CA 1.250 17 residues pruned to eliminate duplicates Z: 13 12.786 1.807 0.328 0.853 0.917 0.833 CA 1.240 13 residues pruned to eliminate duplicates Z: 6 6.323 1.807 0.271 0.414 1.000 0.600 N 1.347 6 residues pruned to eliminate duplicates Z: 15 23.666 2.151 1.026 0.920 0.786 0.714 CB 1.301 15 residues pruned to eliminate duplicates Z: 8 5.458 1.846 0.226 0.564 0.857 0.714 CA 1.000 8 residues pruned to eliminate duplicates Z: 15 8.630 2.048 0.111 0.404 0.857 0.571 CB 1.308 17 residues pruned to eliminate duplicates Z: 12 11.167 1.655 0.422 0.624 1.000 0.545 CB 1.272 Z: 9 10.248 1.790 0.533 0.497 1.000 0.500 N 1.325 9 residues pruned to eliminate duplicates Z: 8 6.123 1.522 0.435 0.694 0.857 0.429 O 1.035 8 residues pruned to eliminate duplicates Z: 14 21.582 1.908 0.609 0.902 1.000 0.462 CA 1.391 15 residues pruned to eliminate duplicates Z: 23 20.552 1.921 0.506 0.766 0.909 0.500 CB 1.315 23 residues pruned to eliminate duplicates Z: 35 15.770 1.974 0.393 0.491 0.765 0.559 CB 1.298 30 residues pruned to eliminate duplicates Z: 9 9.600 1.702 0.486 0.662 0.875 0.625 CA 1.320 Z: 8 4.589 1.813 0.298 0.295 0.857 0.429 N 1.081 8 residues pruned to eliminate duplicates Z: 8 19.124 2.104 0.524 0.890 1.000 0.571 CA 1.621 8 residues pruned to eliminate duplicates Z: 10 9.599 1.852 0.248 0.869 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 9 10.222 1.739 0.524 0.795 0.875 0.625 N 1.203 9 residues pruned to eliminate duplicates Z: 11 9.072 1.787 0.245 0.677 1.000 0.700 CB 1.096 Z: 8 4.151 1.461 0.587 0.311 1.000 0.571 CB 0.834 6 residues pruned to eliminate duplicates Z: 7 3.628 1.419 0.445 0.358 0.833 0.333 CB 1.010 Z: 9 8.224 1.864 0.187 0.623 1.000 0.750 N 1.171 Z: 10 7.033 1.484 0.512 0.699 0.889 0.444 CB 0.980 10 residues pruned to eliminate duplicates Z: 16 24.634 2.043 0.820 0.852 0.933 0.667 CA 1.356 16 residues pruned to eliminate duplicates Z: 9 5.252 1.573 0.514 0.771 0.875 0.625 CB 0.701 7 residues pruned to eliminate duplicates Z: 17 11.990 1.793 0.474 0.502 0.875 0.562 CB 1.294 9 residues pruned to eliminate duplicates Z: 25 32.607 2.225 0.589 0.652 0.958 0.542 CB 1.706 25 residues pruned to eliminate duplicates Z: 9 9.056 1.751 0.427 0.816 0.875 0.500 CA 1.113 9 residues pruned to eliminate duplicates Z: 10 4.664 1.753 0.464 0.386 0.778 0.556 CB 0.879 Z: 19 16.901 1.626 0.722 0.828 0.944 0.667 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 6.349 1.862 0.171 0.787 0.909 0.727 CB 0.750 Z: 12 9.277 1.989 0.390 0.711 1.000 0.727 CB 0.835 12 residues pruned to eliminate duplicates Z: 12 14.227 1.939 0.375 0.872 0.909 0.636 CB 1.290 12 residues pruned to eliminate duplicates Z: 20 29.030 2.061 0.853 0.761 0.947 0.421 CB 1.461 20 residues pruned to eliminate duplicates Z: 8 7.555 1.766 0.317 0.616 0.857 0.571 CA 1.284 8 residues pruned to eliminate duplicates Z: 9 9.530 1.521 0.916 0.858 0.875 0.875 CB 0.973 9 residues pruned to eliminate duplicates Z: 8 3.046 1.363 0.489 0.351 0.714 0.286 CB 0.933 Z: 6 6.752 2.261 0.022 0.872 1.000 0.800 CA 0.952 6 residues pruned to eliminate duplicates Z: 20 22.128 2.240 0.691 0.541 0.789 0.632 CB 1.630 20 residues pruned to eliminate duplicates Z: 9 16.006 2.112 0.778 0.890 0.875 0.500 CA 1.239 9 residues pruned to eliminate duplicates Z: 36 35.447 2.003 0.608 0.906 0.943 0.743 CB 1.403 36 residues pruned to eliminate duplicates Z: 10 3.328 1.570 0.307 0.212 0.667 0.333 C 1.139 Z: 8 3.560 1.411 0.214 0.517 0.714 0.571 CA 1.081 Z: 18 10.197 1.993 0.264 0.363 0.941 0.647 CB 1.208 18 residues pruned to eliminate duplicates Z: 7 2.382 1.577 0.158 0.287 0.667 0.500 CB 1.015 Z: 23 7.996 1.796 0.151 0.370 0.909 0.591 CB 1.042 15 residues pruned to eliminate duplicates Z: 17 16.185 1.709 0.477 0.867 1.000 0.812 CB 1.173 17 residues pruned to eliminate duplicates Z: 9 3.612 1.624 0.772 0.184 0.625 0.250 CB 1.038 Z: 9 6.360 1.490 0.533 0.618 0.875 0.750 CB 1.006 Z: 24 33.275 2.133 0.729 0.841 0.957 0.478 CB 1.467 24 residues pruned to eliminate duplicates Z: 15 16.838 1.829 0.406 0.884 1.000 1.000 CA 1.264 15 residues pruned to eliminate duplicates Z: 6 8.194 1.490 1.042 0.712 1.000 0.600 C 0.994 Z: 10 2.785 1.676 0.228 0.296 0.556 0.333 CB 1.020 Z: 8 6.726 1.706 0.740 0.821 0.857 0.714 CB 0.756 8 residues pruned to eliminate duplicates Z: 6 4.462 1.333 0.668 0.659 0.800 0.600 C 0.968 Z: 9 12.480 1.843 0.606 0.800 1.000 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 6.955 1.732 0.234 0.491 1.000 0.714 CA 1.241 Z: 18 14.893 1.888 0.487 0.820 1.000 0.765 CA 0.975 18 residues pruned to eliminate duplicates Z: 6 2.140 1.525 -0.057 0.493 0.600 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 7 9.610 1.711 0.524 0.682 1.000 0.833 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 5.608 1.374 0.184 0.814 0.857 0.714 O 1.157 Z: 15 14.087 1.677 0.549 0.843 0.929 0.500 CB 1.162 15 residues pruned to eliminate duplicates Z: 11 5.016 1.636 -0.031 0.675 0.800 0.600 N 1.064 10 residues pruned to eliminate duplicates Z: 15 14.650 1.844 0.336 0.910 1.000 0.786 CA 1.127 15 residues pruned to eliminate duplicates Z: 14 19.629 1.860 0.649 0.878 1.000 0.692 CA 1.287 14 residues pruned to eliminate duplicates Z: 17 30.325 2.184 0.524 0.880 1.000 0.562 CB 1.651 17 residues pruned to eliminate duplicates Z: 6 7.065 2.081 -0.171 0.599 1.000 0.600 CB 1.667 6 residues pruned to eliminate duplicates Z: 14 18.582 1.723 0.664 0.920 1.000 0.846 CB 1.266 14 residues pruned to eliminate duplicates Z: 10 7.328 1.755 0.782 0.293 0.778 0.556 CA 1.267 Z: 29 15.404 1.823 0.326 0.557 0.893 0.536 CB 1.275 16 residues pruned to eliminate duplicates Z: 14 18.217 1.884 0.514 0.846 1.000 0.538 CA 1.316 14 residues pruned to eliminate duplicates Z: 17 12.005 1.761 0.422 0.525 0.875 0.625 CB 1.337 23 residues pruned to eliminate duplicates Z: 19 12.307 1.964 0.310 0.459 0.944 0.611 CA 1.245 19 residues pruned to eliminate duplicates Z: 7 4.017 1.612 0.245 0.838 1.000 1.000 CB 0.611 Z: 10 9.973 1.829 0.118 0.672 1.000 0.667 N 1.387 10 residues pruned to eliminate duplicates Z: 10 16.109 2.049 0.451 0.842 1.000 0.889 CB 1.346 10 residues pruned to eliminate duplicates Z: 27 18.970 1.852 0.580 0.524 0.923 0.577 CB 1.345 39 residues pruned to eliminate duplicates Z: 6 5.408 1.883 -0.151 0.848 1.000 1.000 CB 1.122 6 residues pruned to eliminate duplicates Z: 8 9.009 1.727 0.463 0.855 1.000 1.000 CB 0.994 8 residues pruned to eliminate duplicates Z: 44 21.834 1.874 0.443 0.585 0.930 0.605 CA 1.221 54 residues pruned to eliminate duplicates Z: 7 11.680 2.001 0.841 0.797 1.000 0.833 CA 0.998 7 residues pruned to eliminate duplicates Z: 9 9.375 1.879 0.358 0.894 1.000 0.750 CB 0.932 9 residues pruned to eliminate duplicates Z: 6 4.524 1.957 0.210 0.440 1.000 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 9 9.099 1.768 0.444 0.822 1.000 0.875 CA 0.953 9 residues pruned to eliminate duplicates Z: 12 6.759 1.591 0.251 0.635 0.818 0.545 CB 1.102 10 residues pruned to eliminate duplicates Z: 12 7.655 1.750 0.792 0.385 0.727 0.455 N 1.144 12 residues pruned to eliminate duplicates Z: 6 2.966 1.479 0.450 0.297 0.800 0.400 CB 0.970 Z: 17 17.335 1.855 0.552 0.590 0.938 0.750 CA 1.473 21 residues pruned to eliminate duplicates Z: 29 32.918 1.900 0.912 0.923 0.929 0.821 CB 1.296 29 residues pruned to eliminate duplicates Z: 14 6.001 2.074 0.116 0.341 0.846 0.538 CB 1.011 14 residues pruned to eliminate duplicates Z: 10 5.702 1.726 0.236 0.399 0.667 0.444 N 1.487 8 residues pruned to eliminate duplicates Z: 10 3.858 1.762 0.401 0.749 0.889 0.556 CB 0.469 10 residues pruned to eliminate duplicates Z: 26 34.863 2.087 0.620 0.874 1.000 0.680 CA 1.501 26 residues pruned to eliminate duplicates Z: 17 26.537 2.142 0.539 0.837 0.938 0.688 CA 1.606 17 residues pruned to eliminate duplicates Z: 21 14.190 1.884 0.358 0.693 0.900 0.450 CB 1.155 21 residues pruned to eliminate duplicates Z: 8 10.509 1.634 0.482 0.774 1.000 0.857 O 1.287 8 residues pruned to eliminate duplicates Z: 6 6.372 1.786 0.577 0.677 0.800 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 8 6.117 1.695 0.037 0.542 1.000 0.571 CB 1.262 Z: 9 5.721 1.569 0.067 0.622 0.875 0.625 C 1.231 Z: 10 3.317 1.586 0.914 0.183 0.667 0.333 CB 0.800 Z: 12 10.714 1.894 0.450 0.681 0.818 0.727 CA 1.217 12 residues pruned to eliminate duplicates Z: 6 6.606 1.540 0.852 0.708 0.800 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 15 21.763 1.882 0.562 0.891 1.000 0.786 CA 1.422 15 residues pruned to eliminate duplicates Z: 12 8.367 1.823 0.546 0.379 0.727 0.364 N 1.400 12 residues pruned to eliminate duplicates Z: 22 17.443 1.914 0.400 0.556 0.952 0.667 CB 1.412 21 residues pruned to eliminate duplicates Z: 8 10.586 2.013 0.383 0.858 1.000 0.857 CB 1.059 11 residues pruned to eliminate duplicates Z: 9 9.200 1.730 0.768 0.480 1.000 0.500 CB 1.086 Z: 8 4.460 1.652 0.289 0.432 0.857 0.286 CA 0.991 Z: 17 15.261 1.772 0.358 0.868 1.000 0.750 CA 1.159 17 residues pruned to eliminate duplicates Z: 18 9.632 1.716 0.412 0.416 0.824 0.588 CB 1.279 18 residues pruned to eliminate duplicates Z: 12 6.851 1.621 0.365 0.840 0.909 0.636 CB 0.766 Z: 15 27.010 2.209 0.620 0.835 0.929 0.857 CA 1.627 15 residues pruned to eliminate duplicates Z: 26 12.393 1.765 0.368 0.433 0.880 0.480 CA 1.250 26 residues pruned to eliminate duplicates Z: 18 22.461 2.075 0.676 0.717 0.941 0.706 CA 1.368 18 residues pruned to eliminate duplicates Z: 45 36.782 1.995 0.470 0.884 0.977 0.864 CA 1.398 45 residues pruned to eliminate duplicates Z: 14 19.257 1.913 0.537 0.877 1.000 0.538 CB 1.319 14 residues pruned to eliminate duplicates Z: 14 16.360 1.871 0.415 0.862 1.000 0.538 CA 1.259 14 residues pruned to eliminate duplicates Z: 8 6.980 1.663 0.330 0.620 0.857 0.429 N 1.242 8 residues pruned to eliminate duplicates Z: 18 11.491 1.888 0.292 0.442 0.941 0.647 CB 1.289 30 residues pruned to eliminate duplicates Z: 13 6.825 1.697 0.353 0.282 0.750 0.583 O 1.463 Z: 14 14.897 1.809 0.622 0.865 0.846 0.615 N 1.219 14 residues pruned to eliminate duplicates Z: 9 2.610 1.358 0.648 0.227 0.875 0.500 N 0.648 Z: 10 11.724 2.051 0.404 0.743 1.000 0.556 CB 1.092 8 residues pruned to eliminate duplicates Z: 7 4.608 1.556 0.574 0.617 0.833 0.667 CA 0.825 Z: 36 19.363 1.926 0.407 0.545 0.914 0.486 CB 1.264 36 residues pruned to eliminate duplicates Z: 13 11.444 1.924 0.458 0.535 0.917 0.333 CB 1.242 13 residues pruned to eliminate duplicates Z: 8 7.448 1.572 0.699 0.601 0.714 0.714 CA 1.340 8 residues pruned to eliminate duplicates 6 1.982 1.516 0.467 0.409 0.600 0.600 CB 0.731 ? Z: 6 2.781 1.405 0.253 0.297 0.800 0.400 CB 1.108 Z: 6 6.167 1.705 0.351 0.775 1.000 0.800 CA 0.939 6 residues pruned to eliminate duplicates Z: 11 4.674 1.623 0.417 0.346 0.700 0.300 CA 1.085 11 residues pruned to eliminate duplicates Z: 6 4.694 1.590 0.289 0.616 1.000 0.600 N 0.918 Z: 11 6.007 1.768 0.166 0.543 0.800 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 10 7.153 1.718 0.182 0.652 1.000 0.778 CB 1.019 10 residues pruned to eliminate duplicates Z: 11 7.552 1.379 0.616 0.829 0.900 0.500 N 0.896 6 1.646 1.403 0.111 0.272 0.800 0.400 CB 0.765 ? Z: 29 37.131 2.065 0.665 0.881 1.000 0.821 CA 1.477 29 residues pruned to eliminate duplicates Z: 8 2.418 1.348 0.584 0.328 0.714 0.429 O 0.724 6 residues pruned to eliminate duplicates Z: 11 10.623 1.957 0.544 0.824 1.000 0.500 CB 0.840 11 residues pruned to eliminate duplicates Z: 11 12.289 1.635 0.796 0.879 1.000 0.700 N 0.959 11 residues pruned to eliminate duplicates Z: 7 5.912 1.614 0.339 0.732 1.000 1.000 CB 0.906 Z: 6 6.057 1.586 0.610 0.542 0.800 0.400 CB 1.272 8 1.688 1.218 0.403 0.353 0.429 0.429 CB 1.022 ? Z: 10 10.230 1.803 0.559 0.636 0.889 0.556 CB 1.201 10 residues pruned to eliminate duplicates Z: 11 12.317 1.808 0.708 0.635 0.800 0.700 N 1.389 11 residues pruned to eliminate duplicates Z: 15 15.487 1.848 0.419 0.861 1.000 0.643 CB 1.160 15 residues pruned to eliminate duplicates Z: 16 15.229 1.711 0.535 0.856 1.000 0.733 CB 1.104 16 residues pruned to eliminate duplicates Z: 6 3.056 1.478 0.147 0.472 0.800 0.600 CB 1.036 8 1.476 1.205 0.063 0.375 0.857 0.571 N 0.581 ? 6 1.943 1.432 0.309 0.383 0.600 0.400 CB 0.875 ? Z: 14 4.483 1.653 0.292 0.346 0.692 0.462 CB 0.993 14 residues pruned to eliminate duplicates Z: 9 5.008 1.368 0.670 0.505 0.750 0.625 N 1.028 Z: 25 27.970 2.243 0.453 0.639 0.917 0.625 CB 1.678 25 residues pruned to eliminate duplicates Z: 47 46.373 2.051 0.784 0.866 0.957 0.674 CA 1.430 47 residues pruned to eliminate duplicates Z: 9 2.965 1.743 -0.196 0.464 0.750 0.500 N 1.034 9 residues pruned to eliminate duplicates Z: 6 4.616 1.667 -0.092 0.784 1.000 1.000 N 1.061 Z: 11 6.294 1.663 0.572 0.322 0.800 0.400 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 3.805 1.475 0.119 0.471 0.750 0.625 CB 1.119 Z: 47 39.131 2.060 0.594 0.905 1.000 0.935 CA 1.250 47 residues pruned to eliminate duplicates Z: 8 6.187 1.739 0.740 0.726 0.857 0.429 CB 0.735 5 residues pruned to eliminate duplicates 6 1.296 1.120 0.683 0.455 0.800 0.600 N 0.403 ? Z: 6 2.706 1.447 0.089 0.329 0.800 0.200 O 1.158 Z: 23 21.894 2.060 0.576 0.551 0.909 0.727 CB 1.505 22 residues pruned to eliminate duplicates Z: 9 9.301 1.825 0.410 0.544 0.875 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 10 21.485 1.970 0.738 0.830 1.000 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 11 3.737 1.635 -0.136 0.680 1.000 0.700 N 0.709 Z: 36 21.038 1.960 0.300 0.634 0.943 0.657 CA 1.306 42 residues pruned to eliminate duplicates Z: 10 4.070 1.677 0.327 0.482 0.667 0.556 CB 0.932 10 residues pruned to eliminate duplicates Z: 13 13.507 1.868 0.625 0.695 1.000 0.833 CA 1.076 13 residues pruned to eliminate duplicates 6 1.379 1.740 -0.198 0.100 0.800 0.600 CA 0.920 ? Z: 10 9.713 1.745 0.678 0.875 1.000 0.667 CB 0.804 10 residues pruned to eliminate duplicates Z: 14 13.147 1.862 0.299 0.726 0.846 0.692 N 1.453 14 residues pruned to eliminate duplicates 6 1.511 1.462 0.683 0.675 0.800 0.600 CB 0.292 ? Z: 9 3.781 1.072 0.955 0.385 1.000 0.375 CA 0.721 Z: 7 3.098 1.637 0.501 0.246 0.833 0.667 CA 0.828 Z: 11 3.139 1.649 0.281 0.074 0.800 0.400 CA 1.023 Z: 7 6.059 1.315 0.391 0.728 1.000 0.667 CA 1.102 4 residues pruned to eliminate duplicates Z: 12 4.174 1.750 0.717 0.324 0.545 0.364 CB 0.932 12 residues pruned to eliminate duplicates Z: 7 2.639 1.550 0.012 0.336 0.833 0.667 CB 0.986 Z: 7 3.954 1.389 0.158 0.651 1.000 0.500 O 0.871 Z: 27 24.021 2.138 0.423 0.590 0.962 0.615 CA 1.478 27 residues pruned to eliminate duplicates Z: 6 2.246 1.219 0.450 0.389 0.800 0.400 CA 0.799 Z: 11 12.740 1.824 0.726 0.729 1.000 0.700 CB 1.042 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 11.119 2.066 0.922 0.454 0.750 0.375 CA 1.384 9 residues pruned to eliminate duplicates Z: 9 9.208 2.058 0.493 0.457 0.750 0.375 CA 1.477 9 residues pruned to eliminate duplicates Z: 10 11.172 1.940 0.840 0.432 0.778 0.222 CA 1.439 10 residues pruned to eliminate duplicates Z: 10 10.704 1.976 0.705 0.441 0.778 0.556 CB 1.448 10 residues pruned to eliminate duplicates Z: 9 12.023 2.086 0.599 0.584 0.750 0.625 CA 1.568 9 residues pruned to eliminate duplicates Z: 10 11.463 1.972 0.587 0.535 0.778 0.667 CB 1.517 10 residues pruned to eliminate duplicates Z: 8 13.572 2.110 0.466 0.668 0.857 0.714 CA 1.656 8 residues pruned to eliminate duplicates Z: 14 7.926 1.759 0.273 0.489 0.769 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 7 8.767 2.027 0.020 0.669 1.000 0.833 N 1.480 7 residues pruned to eliminate duplicates Z: 12 7.826 1.718 0.135 0.593 1.000 0.727 CB 1.108 12 residues pruned to eliminate duplicates Z: 10 6.969 1.747 0.172 0.423 0.889 0.444 CB 1.384 10 residues pruned to eliminate duplicates Z: 11 5.535 1.780 0.189 0.426 0.800 0.600 N 1.117 11 residues pruned to eliminate duplicates Z: 9 5.308 1.781 0.303 0.530 0.875 0.500 N 0.898 9 residues pruned to eliminate duplicates Z: 10 5.378 1.493 0.355 0.442 0.778 0.667 O 1.209 10 residues pruned to eliminate duplicates Z: 8 4.380 1.494 0.364 0.429 0.857 0.714 CA 1.020 8 residues pruned to eliminate duplicates Z: 6 5.759 1.681 0.811 0.306 0.800 0.600 CA 1.313 Z: 9 5.116 1.656 0.475 0.216 0.750 0.500 N 1.379 20 residues pruned to eliminate duplicates Z: 6 5.452 1.881 0.341 0.315 1.000 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 15 7.635 1.938 0.226 0.310 0.857 0.429 CB 1.237 15 residues pruned to eliminate duplicates Z: 12 4.517 2.079 -0.200 0.331 0.818 0.636 CB 1.205 12 residues pruned to eliminate duplicates Z: 16 6.399 1.982 -0.116 0.342 0.933 0.467 CB 1.200 16 residues pruned to eliminate duplicates Z: 14 6.125 2.071 -0.081 0.363 0.846 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 13 6.094 2.114 0.033 0.285 0.917 0.583 CB 1.119 13 residues pruned to eliminate duplicates Z: 15 5.376 1.966 -0.040 0.340 0.786 0.500 CB 1.152 15 residues pruned to eliminate duplicates 6 1.125 1.473 -0.138 0.174 0.600 0.200 O 0.980 ? Z: 17 5.776 1.958 0.045 0.278 0.812 0.375 CB 1.116 17 residues pruned to eliminate duplicates Z: 6 5.672 1.496 0.312 0.599 1.000 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 9 9.332 1.597 0.723 0.880 0.875 0.250 CA 0.993 8 residues pruned to eliminate duplicates Z: 9 9.026 1.492 0.297 0.892 1.000 0.500 CA 1.185 9 residues pruned to eliminate duplicates Z: 11 6.186 1.492 0.320 0.676 0.900 0.500 CA 0.938 11 residues pruned to eliminate duplicates Z: 10 7.051 1.536 0.292 0.680 0.889 0.556 CA 1.129 10 residues pruned to eliminate duplicates Z: 10 6.997 1.518 0.600 0.783 0.889 0.778 CA 0.842 10 residues pruned to eliminate duplicates Z: 8 10.401 1.620 0.583 0.855 1.000 0.714 CA 1.132 8 residues pruned to eliminate duplicates Z: 27 31.746 2.092 0.484 0.876 0.962 0.769 CA 1.516 27 residues pruned to eliminate duplicates Z: 8 9.115 1.720 0.800 0.551 0.857 0.286 N 1.235 Z: 28 36.907 2.088 0.653 0.879 1.000 0.704 CA 1.492 28 residues pruned to eliminate duplicates Z: 25 25.689 2.069 0.705 0.759 0.917 0.708 CA 1.288 33 residues pruned to eliminate duplicates Z: 29 19.517 1.820 0.870 0.525 0.786 0.536 CA 1.346 29 residues pruned to eliminate duplicates Z: 10 11.959 2.047 0.597 0.716 0.778 0.556 CA 1.289 10 residues pruned to eliminate duplicates Z: 25 33.351 2.167 0.682 0.842 0.958 0.833 CA 1.452 25 residues pruned to eliminate duplicates Z: 32 29.556 2.030 0.707 0.736 0.935 0.677 CB 1.325 32 residues pruned to eliminate duplicates Z: 24 37.045 2.160 0.777 0.868 1.000 0.783 CA 1.471 24 residues pruned to eliminate duplicates Z: 31 31.934 2.021 0.673 0.764 0.967 0.600 CA 1.411 31 residues pruned to eliminate duplicates Z: 30 30.446 2.051 0.675 0.760 0.897 0.621 CA 1.456 30 residues pruned to eliminate duplicates Z: 14 22.565 2.113 0.513 0.836 1.000 0.769 CA 1.466 14 residues pruned to eliminate duplicates Z: 25 36.201 2.147 0.743 0.813 1.000 0.667 CA 1.503 25 residues pruned to eliminate duplicates Z: 26 34.584 2.130 0.621 0.796 1.000 0.720 CA 1.546 26 residues pruned to eliminate duplicates Z: 29 32.326 2.001 0.898 0.815 0.893 0.643 CA 1.370 29 residues pruned to eliminate duplicates Z: 28 38.588 2.102 0.920 0.763 0.926 0.741 CB 1.575 28 residues pruned to eliminate duplicates Z: 20 21.185 1.965 0.928 0.554 0.895 0.526 CB 1.360 20 residues pruned to eliminate duplicates Z: 31 35.640 2.028 0.955 0.722 0.967 0.533 CB 1.390 31 residues pruned to eliminate duplicates Z: 28 36.875 2.102 0.942 0.824 0.889 0.593 CB 1.477 28 residues pruned to eliminate duplicates Z: 19 19.280 2.045 0.755 0.585 0.889 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 18 24.483 2.032 0.825 0.740 0.882 0.529 CA 1.464 18 residues pruned to eliminate duplicates Z: 31 32.162 2.002 0.837 0.699 0.833 0.433 N 1.599 31 residues pruned to eliminate duplicates Z: 18 26.384 2.047 0.985 0.761 0.882 0.471 CB 1.416 18 residues pruned to eliminate duplicates Z: 19 27.965 2.094 1.079 0.756 0.833 0.500 CB 1.446 19 residues pruned to eliminate duplicates Z: 20 25.778 2.044 0.784 0.911 0.895 0.421 CB 1.284 20 residues pruned to eliminate duplicates Z: 24 35.490 2.076 0.876 0.881 0.913 0.696 CB 1.507 24 residues pruned to eliminate duplicates Z: 19 16.373 1.816 0.612 0.603 0.889 0.500 CA 1.344 19 residues pruned to eliminate duplicates Z: 9 6.875 1.906 0.221 0.597 0.875 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 32 26.337 1.972 0.835 0.730 0.806 0.613 CB 1.318 32 residues pruned to eliminate duplicates Z: 22 18.343 1.922 0.405 0.888 1.000 0.714 CA 1.068 22 residues pruned to eliminate duplicates Z: 19 27.497 2.017 0.799 0.882 1.000 0.944 CA 1.293 19 residues pruned to eliminate duplicates Z: 21 24.178 1.931 0.685 0.883 1.000 0.850 CA 1.201 21 residues pruned to eliminate duplicates Z: 11 12.000 1.860 0.723 0.576 0.800 0.800 N 1.376 11 residues pruned to eliminate duplicates Z: 14 13.542 1.801 0.931 0.694 0.769 0.615 CB 1.176 14 residues pruned to eliminate duplicates Z: 20 19.037 1.945 0.793 0.745 0.895 0.789 CA 1.123 20 residues pruned to eliminate duplicates Z: 13 18.537 1.970 0.558 0.912 1.000 0.917 CA 1.234 13 residues pruned to eliminate duplicates Z: 17 15.933 2.006 0.505 0.785 0.938 0.875 CA 1.095 17 residues pruned to eliminate duplicates Z: 18 27.230 2.017 0.943 0.879 1.000 0.706 CA 1.223 18 residues pruned to eliminate duplicates Z: 19 25.349 1.969 0.954 0.889 1.000 0.667 CA 1.118 19 residues pruned to eliminate duplicates Z: 19 29.513 1.965 1.049 0.838 1.000 0.611 CA 1.291 18 residues pruned to eliminate duplicates Z: 12 22.401 2.029 0.941 0.834 1.000 0.545 CA 1.285 12 residues pruned to eliminate duplicates Z: 16 21.649 2.028 1.047 0.714 0.867 0.533 CA 1.280 16 residues pruned to eliminate duplicates Z: 20 30.116 1.943 1.076 0.909 0.947 0.684 CB 1.283 20 residues pruned to eliminate duplicates Z: 13 12.582 1.813 1.059 0.483 0.750 0.583 CB 1.320 13 residues pruned to eliminate duplicates Z: 18 34.035 2.020 1.338 0.846 0.941 0.588 CA 1.380 18 residues pruned to eliminate duplicates Z: 17 33.646 2.026 1.208 0.887 1.000 0.688 CA 1.355 17 residues pruned to eliminate duplicates Z: 6 2.149 1.028 0.498 0.696 0.800 0.800 O 0.652 Z: 6 4.217 1.764 0.413 0.452 1.000 0.800 CA 0.795 11 residues pruned to eliminate duplicates Z: 6 3.830 1.541 1.034 0.260 0.600 0.600 CA 1.199 6 residues pruned to eliminate duplicates Z: 12 8.019 1.844 0.203 0.441 0.909 0.273 CB 1.274 12 residues pruned to eliminate duplicates Z: 9 4.934 1.543 0.356 0.438 0.875 0.500 N 1.016 9 residues pruned to eliminate duplicates Z: 14 7.988 1.723 0.343 0.515 0.923 0.462 CB 1.021 12 residues pruned to eliminate duplicates Z: 6 7.997 1.685 0.340 0.689 1.000 0.600 CA 1.332 6 residues pruned to eliminate duplicates Z: 7 7.237 1.620 0.369 0.697 1.000 0.333 CA 1.113 Z: 7 6.334 1.593 0.397 0.829 0.833 0.333 CA 1.050 7 residues pruned to eliminate duplicates Z: 7 7.880 1.601 0.476 0.868 0.833 0.500 CA 1.194 7 residues pruned to eliminate duplicates Z: 13 10.813 1.560 0.599 0.653 0.917 0.667 CA 1.184 8 residues pruned to eliminate duplicates Z: 7 4.793 1.452 0.911 0.660 0.833 0.500 CA 0.730 7 residues pruned to eliminate duplicates Z: 7 2.929 1.588 0.806 0.682 0.833 0.667 CA 0.423 7 residues pruned to eliminate duplicates Z: 8 4.789 1.679 0.699 0.636 0.857 0.571 CA 0.652 9 residues pruned to eliminate duplicates Z: 6 2.823 1.735 -0.012 0.376 0.800 0.600 CB 1.051 Z: 20 10.937 1.973 0.392 0.314 0.895 0.526 CB 1.254 26 residues pruned to eliminate duplicates Z: 17 12.205 1.991 0.338 0.410 0.938 0.500 CA 1.342 17 residues pruned to eliminate duplicates Z: 19 10.881 1.942 0.336 0.385 0.944 0.500 CA 1.182 19 residues pruned to eliminate duplicates Z: 21 10.228 1.923 0.358 0.324 0.800 0.450 CA 1.328 21 residues pruned to eliminate duplicates Z: 22 12.829 1.874 0.455 0.441 0.905 0.524 CB 1.206 22 residues pruned to eliminate duplicates Z: 22 14.165 1.946 0.551 0.527 0.857 0.571 CA 1.163 22 residues pruned to eliminate duplicates Z: 20 13.943 1.955 0.430 0.510 0.947 0.684 CA 1.196 20 residues pruned to eliminate duplicates Z: 27 16.002 1.974 0.359 0.509 0.923 0.423 CB 1.255 27 residues pruned to eliminate duplicates Z: 37 24.239 2.034 0.404 0.558 0.944 0.500 CA 1.416 38 residues pruned to eliminate duplicates Z: 9 8.970 1.791 0.619 0.693 0.875 0.750 CB 1.048 9 residues pruned to eliminate duplicates Z: 38 22.301 1.997 0.412 0.576 0.892 0.622 CB 1.355 38 residues pruned to eliminate duplicates Z: 15 9.981 1.836 0.452 0.626 0.857 0.571 CB 1.037 15 residues pruned to eliminate duplicates Z: 18 15.696 2.002 0.324 0.628 0.941 0.588 CB 1.353 18 residues pruned to eliminate duplicates Z: 37 24.028 2.015 0.507 0.579 0.889 0.472 CB 1.375 37 residues pruned to eliminate duplicates Z: 26 17.110 1.965 0.372 0.632 0.880 0.400 CB 1.274 26 residues pruned to eliminate duplicates Z: 38 22.936 2.012 0.362 0.582 0.919 0.622 CB 1.384 38 residues pruned to eliminate duplicates Z: 14 15.634 1.892 0.522 0.630 0.923 0.615 CA 1.443 14 residues pruned to eliminate duplicates Z: 37 23.196 2.012 0.521 0.556 0.889 0.528 CB 1.345 37 residues pruned to eliminate duplicates Z: 38 21.055 1.980 0.497 0.550 0.838 0.541 CB 1.327 38 residues pruned to eliminate duplicates Z: 12 16.813 2.092 0.534 0.738 0.909 0.636 CA 1.404 12 residues pruned to eliminate duplicates Z: 37 21.984 2.015 0.513 0.595 0.833 0.472 CB 1.317 37 residues pruned to eliminate duplicates Z: 17 13.567 1.975 0.347 0.616 0.938 0.688 CB 1.219 17 residues pruned to eliminate duplicates Z: 13 14.592 1.785 0.817 0.788 0.833 0.750 CB 1.210 13 residues pruned to eliminate duplicates Z: 38 25.083 1.982 0.556 0.577 0.919 0.459 CB 1.351 38 residues pruned to eliminate duplicates Z: 11 22.029 2.003 0.851 0.868 1.000 0.800 CA 1.374 10 residues pruned to eliminate duplicates Z: 13 13.805 1.795 0.507 0.817 0.917 0.667 CA 1.220 13 residues pruned to eliminate duplicates Z: 9 5.283 1.663 0.161 0.432 0.750 0.500 N 1.384 9 residues pruned to eliminate duplicates Z: 7 7.333 1.935 0.158 0.580 0.833 0.667 N 1.484 7 residues pruned to eliminate duplicates Z: 28 18.789 1.926 0.295 0.613 0.963 0.519 CA 1.353 28 residues pruned to eliminate duplicates Z: 35 27.429 2.032 0.510 0.639 1.000 0.647 CA 1.346 36 residues pruned to eliminate duplicates Z: 7 6.712 1.574 0.991 0.410 1.000 0.167 CB 0.961 Z: 16 12.964 1.945 0.114 0.783 1.000 0.867 CA 1.205 16 residues pruned to eliminate duplicates Z: 22 12.916 1.888 0.231 0.456 0.952 0.714 CA 1.331 22 residues pruned to eliminate duplicates Z: 24 18.052 1.949 0.320 0.643 0.913 0.652 CA 1.403 24 residues pruned to eliminate duplicates Z: 24 18.088 1.867 0.485 0.608 1.000 0.565 CA 1.228 24 residues pruned to eliminate duplicates Z: 29 21.187 1.972 0.504 0.658 0.929 0.464 CB 1.256 29 residues pruned to eliminate duplicates Z: 20 14.738 1.877 0.429 0.641 0.895 0.474 CA 1.236 20 residues pruned to eliminate duplicates Z: 37 28.195 1.940 0.662 0.594 0.972 0.556 CA 1.370 37 residues pruned to eliminate duplicates Z: 24 23.117 2.003 0.423 0.653 1.000 0.565 CB 1.468 31 residues pruned to eliminate duplicates Z: 17 14.057 1.884 0.380 0.736 0.938 0.375 CA 1.166 17 residues pruned to eliminate duplicates Z: 29 18.268 1.847 0.443 0.628 0.929 0.536 CB 1.236 29 residues pruned to eliminate duplicates Z: 20 19.475 1.843 0.578 0.717 1.000 0.632 CB 1.263 20 residues pruned to eliminate duplicates Z: 19 16.698 1.936 0.420 0.658 0.944 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 36 25.245 1.977 0.513 0.623 1.000 0.629 CA 1.271 36 residues pruned to eliminate duplicates Z: 37 25.882 1.968 0.567 0.637 0.944 0.500 CB 1.303 37 residues pruned to eliminate duplicates Z: 29 21.664 1.882 0.581 0.595 0.964 0.607 CA 1.303 28 residues pruned to eliminate duplicates Z: 16 16.995 1.844 0.621 0.740 1.000 0.467 CA 1.183 16 residues pruned to eliminate duplicates Z: 36 20.353 1.941 0.319 0.589 0.886 0.514 CA 1.394 37 residues pruned to eliminate duplicates Z: 11 14.003 1.975 0.458 0.743 1.000 0.700 CA 1.237 11 residues pruned to eliminate duplicates Z: 11 12.883 2.126 0.245 0.785 1.000 0.700 CA 1.198 11 residues pruned to eliminate duplicates Z: 17 10.633 1.899 0.247 0.491 0.812 0.625 CA 1.394 17 residues pruned to eliminate duplicates Z: 10 16.117 2.198 0.445 0.682 1.000 0.778 CB 1.431 10 residues pruned to eliminate duplicates Z: 10 18.047 2.190 0.567 0.763 0.889 0.778 CA 1.562 10 residues pruned to eliminate duplicates Z: 14 11.754 1.952 0.412 0.587 0.846 0.538 CA 1.286 14 residues pruned to eliminate duplicates Z: 37 19.571 1.850 0.509 0.558 0.889 0.389 CB 1.243 37 residues pruned to eliminate duplicates Z: 11 14.418 2.110 0.658 0.693 0.800 0.800 CA 1.366 11 residues pruned to eliminate duplicates Z: 7 6.940 1.955 0.423 0.567 0.667 0.500 CB 1.432 7 residues pruned to eliminate duplicates Z: 23 15.398 1.916 0.406 0.489 0.909 0.591 N 1.355 23 residues pruned to eliminate duplicates Z: 22 16.475 1.922 0.390 0.514 0.905 0.714 N 1.467 23 residues pruned to eliminate duplicates Z: 14 16.960 1.961 0.434 0.834 0.923 0.538 CB 1.359 14 residues pruned to eliminate duplicates Z: 14 16.075 1.898 0.394 0.803 0.923 0.692 N 1.401 14 residues pruned to eliminate duplicates Z: 38 24.168 1.917 0.347 0.632 0.973 0.595 CB 1.397 38 residues pruned to eliminate duplicates Z: 14 18.223 1.991 0.439 0.805 0.923 0.692 CB 1.465 14 residues pruned to eliminate duplicates Z: 29 18.673 1.871 0.411 0.632 0.893 0.607 N 1.323 29 residues pruned to eliminate duplicates Z: 21 14.905 1.810 0.286 0.644 0.950 0.650 N 1.318 21 residues pruned to eliminate duplicates Z: 19 12.509 1.791 0.409 0.668 0.778 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 35 19.385 1.862 0.411 0.540 0.941 0.618 CB 1.293 35 residues pruned to eliminate duplicates Z: 37 26.557 1.915 0.555 0.667 0.944 0.722 CB 1.348 41 residues pruned to eliminate duplicates Z: 14 16.991 1.858 0.469 0.821 1.000 0.769 CB 1.307 14 residues pruned to eliminate duplicates Z: 39 22.194 1.876 0.400 0.531 0.921 0.526 N 1.444 37 residues pruned to eliminate duplicates Z: 8 6.972 1.714 0.739 0.602 0.714 0.571 N 1.124 8 residues pruned to eliminate duplicates Z: 9 9.838 1.925 0.503 0.684 0.750 0.625 N 1.354 9 residues pruned to eliminate duplicates Z: 9 9.740 1.738 0.699 0.648 0.875 0.750 N 1.161 9 residues pruned to eliminate duplicates Z: 11 12.525 1.817 0.737 0.529 0.800 0.600 CB 1.524 10 residues pruned to eliminate duplicates Z: 12 12.306 1.751 0.503 0.635 0.909 0.636 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 14.302 1.858 0.607 0.876 1.000 0.556 CB 1.160 13 residues pruned to eliminate duplicates Z: 8 12.584 1.927 0.354 0.884 1.000 1.000 CB 1.317 8 residues pruned to eliminate duplicates Z: 8 4.717 1.385 0.369 0.591 1.000 0.571 N 0.862 Z: 11 11.339 2.009 0.718 0.743 1.000 0.700 CB 0.836 10 residues pruned to eliminate duplicates Z: 15 10.383 1.966 0.322 0.530 0.857 0.429 CB 1.209 16 residues pruned to eliminate duplicates Z: 9 6.661 1.758 0.091 0.701 0.875 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 14 11.185 2.063 0.191 0.559 0.923 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 10 9.273 2.143 0.291 0.698 0.889 0.444 CB 1.050 10 residues pruned to eliminate duplicates Z: 12 6.698 2.068 0.183 0.625 0.636 0.364 CB 1.154 12 residues pruned to eliminate duplicates Z: 14 11.305 2.035 0.102 0.588 1.000 0.385 CB 1.285 14 residues pruned to eliminate duplicates Z: 15 10.695 2.000 0.381 0.509 0.857 0.429 CB 1.197 15 residues pruned to eliminate duplicates Z: 11 8.898 1.948 0.117 0.775 1.000 0.400 CB 1.014 11 residues pruned to eliminate duplicates Z: 15 10.174 1.912 0.371 0.543 0.929 0.429 CB 1.071 15 residues pruned to eliminate duplicates Z: 13 10.928 2.003 0.390 0.607 0.833 0.583 CB 1.228 13 residues pruned to eliminate duplicates Z: 21 9.289 1.793 0.193 0.475 0.900 0.450 CB 1.106 21 residues pruned to eliminate duplicates Z: 24 13.058 1.868 0.277 0.531 0.826 0.522 CB 1.341 20 residues pruned to eliminate duplicates Z: 7 6.434 1.665 0.117 0.675 1.000 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 22 12.776 1.881 0.168 0.573 0.952 0.571 CB 1.241 22 residues pruned to eliminate duplicates Z: 6 3.357 1.801 -0.084 0.437 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 8 7.654 1.878 0.172 0.456 1.000 0.571 CB 1.375 9 residues pruned to eliminate duplicates Z: 12 6.828 1.791 0.467 0.313 0.727 0.455 CB 1.325 17 residues pruned to eliminate duplicates Z: 6 7.282 1.779 0.251 0.795 1.000 0.800 CB 1.130 Z: 12 15.940 1.729 0.844 0.819 1.000 0.455 CB 1.143 18 residues pruned to eliminate duplicates Z: 14 18.163 1.728 0.680 0.893 0.923 0.769 CB 1.349 14 residues pruned to eliminate duplicates Z: 20 16.678 1.786 0.614 0.671 0.895 0.579 CB 1.267 22 residues pruned to eliminate duplicates Z: 15 17.381 1.748 0.751 0.797 0.929 0.500 CB 1.259 15 residues pruned to eliminate duplicates Z: 11 12.202 1.617 1.082 0.799 0.800 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 10.057 1.605 0.440 0.684 0.909 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 18 13.615 1.761 0.683 0.747 0.824 0.765 CB 1.086 18 residues pruned to eliminate duplicates Z: 11 8.240 1.629 0.444 0.638 0.800 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 14 14.771 1.625 0.705 0.813 0.923 0.692 N 1.220 14 residues pruned to eliminate duplicates Z: 22 12.789 1.661 0.604 0.558 0.905 0.333 CB 1.094 20 residues pruned to eliminate duplicates Z: 18 13.824 1.598 0.622 0.770 0.941 0.588 CB 1.082 18 residues pruned to eliminate duplicates Z: 10 11.519 1.718 0.494 0.810 0.889 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 16 10.544 1.745 0.281 0.519 0.867 0.467 N 1.380 16 residues pruned to eliminate duplicates Z: 15 9.348 1.822 0.261 0.508 0.929 0.500 CB 1.162 15 residues pruned to eliminate duplicates Z: 19 10.639 1.827 0.455 0.428 0.833 0.389 CB 1.221 20 residues pruned to eliminate duplicates Z: 9 10.920 1.800 0.447 0.715 1.000 0.625 CA 1.220 9 residues pruned to eliminate duplicates Z: 17 13.015 1.863 0.367 0.550 0.875 0.562 CA 1.390 16 residues pruned to eliminate duplicates Z: 9 6.620 1.863 0.272 0.559 0.875 0.500 N 1.066 9 residues pruned to eliminate duplicates Z: 17 12.023 1.897 0.317 0.509 0.875 0.438 CB 1.363 17 residues pruned to eliminate duplicates Z: 11 7.820 1.696 0.452 0.423 0.900 0.200 N 1.210 11 residues pruned to eliminate duplicates Z: 16 14.583 1.920 0.442 0.595 0.933 0.333 N 1.331 16 residues pruned to eliminate duplicates Z: 20 15.277 1.900 0.657 0.442 0.842 0.368 CB 1.403 20 residues pruned to eliminate duplicates Z: 6 5.476 1.356 1.127 0.456 1.000 0.800 CA 0.888 6 residues pruned to eliminate duplicates Z: 9 9.892 1.804 0.709 0.435 1.000 0.625 CB 1.214 14 residues pruned to eliminate duplicates Z: 6 2.586 1.611 0.472 0.356 0.800 0.400 CA 0.712 6 residues pruned to eliminate duplicates Z: 30 28.419 2.099 0.484 0.575 0.966 0.690 CA 1.633 26 residues pruned to eliminate duplicates Z: 19 28.153 2.236 0.422 0.757 1.000 0.778 CB 1.661 19 residues pruned to eliminate duplicates Z: 26 33.024 2.272 0.558 0.632 0.960 0.600 CB 1.717 26 residues pruned to eliminate duplicates Z: 28 30.065 2.198 0.574 0.587 0.963 0.667 CA 1.598 28 residues pruned to eliminate duplicates Z: 21 20.013 2.147 0.551 0.551 0.850 0.500 CB 1.504 21 residues pruned to eliminate duplicates Z: 26 33.011 2.274 0.587 0.593 0.960 0.520 CA 1.744 30 residues pruned to eliminate duplicates Z: 18 27.526 2.266 0.651 0.791 0.941 0.529 CB 1.469 18 residues pruned to eliminate duplicates Z: 25 34.026 2.289 0.599 0.664 0.958 0.792 CB 1.701 25 residues pruned to eliminate duplicates Z: 19 27.922 2.233 0.522 0.784 0.944 0.722 CB 1.597 19 residues pruned to eliminate duplicates Z: 29 31.937 2.189 0.546 0.584 0.964 0.536 CA 1.707 29 residues pruned to eliminate duplicates Z: 18 29.135 2.184 0.575 0.850 1.000 0.647 CA 1.521 18 residues pruned to eliminate duplicates Z: 28 31.597 2.212 0.603 0.570 0.963 0.444 CB 1.665 28 residues pruned to eliminate duplicates Z: 28 28.752 2.181 0.566 0.570 0.963 0.630 CB 1.571 28 residues pruned to eliminate duplicates Z: 25 33.603 2.275 0.584 0.659 0.958 0.708 CB 1.713 25 residues pruned to eliminate duplicates Z: 26 31.562 2.257 0.521 0.622 0.960 0.520 CB 1.708 26 residues pruned to eliminate duplicates Z: 19 29.205 2.243 0.594 0.748 0.944 0.611 CB 1.633 19 residues pruned to eliminate duplicates Z: 25 34.986 2.290 0.585 0.663 0.958 0.625 CB 1.766 25 residues pruned to eliminate duplicates Z: 19 31.227 2.223 0.536 0.773 1.000 0.611 CA 1.693 19 residues pruned to eliminate duplicates Z: 27 29.134 2.158 0.615 0.617 0.962 0.654 CA 1.526 27 residues pruned to eliminate duplicates Z: 27 29.235 2.176 0.454 0.643 0.962 0.654 CA 1.648 27 residues pruned to eliminate duplicates 336 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 7 D: 11 E: 9 F: 12 G: 11 H: 39 I: 82 J: 38 K: 37 L: 21 M: 26 N: 17 O: 8 CC for partial structure against native data = 24.23 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.476, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2848 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 554 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 51 40.651 1.952 0.523 0.886 0.960 0.720 CB 1.453 B: 29 27.626 1.969 0.437 0.897 0.964 0.786 CB 1.370 32 residues pruned to eliminate duplicates C: 17 39.615 2.172 0.895 0.916 1.000 0.875 CB 1.699 17 residues pruned to eliminate duplicates D: 18 22.530 2.063 0.505 0.882 1.000 0.765 CB 1.273 E: 26 29.182 2.031 0.516 0.892 0.960 0.720 CA 1.418 26 residues pruned to eliminate duplicates F: 16 30.754 2.183 0.577 0.901 1.000 1.000 CA 1.646 16 residues pruned to eliminate duplicates G: 9 10.578 1.844 0.465 0.640 0.875 0.625 N 1.387 H: 26 33.910 2.064 0.561 0.918 1.000 0.960 CA 1.485 26 residues pruned to eliminate duplicates I: 25 32.980 2.028 0.632 0.904 1.000 0.917 CA 1.448 25 residues pruned to eliminate duplicates J: 31 31.493 1.942 0.629 0.868 0.933 0.767 CA 1.423 31 residues pruned to eliminate duplicates K: 11 20.645 2.177 0.654 0.857 0.900 0.800 CA 1.485 11 residues pruned to eliminate duplicates L: 6 6.974 1.756 0.530 0.689 1.000 1.000 CB 0.976 M: 18 24.904 2.165 0.629 0.772 0.941 0.765 CB 1.431 18 residues pruned to eliminate duplicates N: 9 9.236 2.011 0.562 0.529 0.750 0.500 CB 1.347 O: 9 7.639 1.734 0.638 0.551 0.750 0.625 N 1.207 9 residues pruned to eliminate duplicates P: 12 23.190 2.021 1.144 0.836 1.000 0.545 CB 1.207 12 residues pruned to eliminate duplicates Q: 25 10.762 1.811 0.229 0.395 0.875 0.667 CB 1.259 R: 18 12.481 2.012 0.448 0.366 0.941 0.529 CA 1.276 S: 47 39.167 1.978 0.656 0.886 0.935 0.652 CA 1.361 47 residues pruned to eliminate duplicates T: 48 41.584 1.994 0.535 0.896 0.979 0.638 CA 1.451 48 residues pruned to eliminate duplicates U: 17 16.854 2.027 0.522 0.815 0.875 0.625 CB 1.187 17 residues pruned to eliminate duplicates V: 7 7.958 1.921 0.406 0.506 0.833 0.667 CB 1.435 W: 23 8.176 1.841 0.076 0.399 0.818 0.636 CB 1.196 23 residues pruned to eliminate duplicates X: 8 8.747 2.063 0.303 0.853 0.857 0.857 CA 1.061 Y: 9 9.223 1.764 0.304 0.780 0.875 0.625 CB 1.266 Z: 25 20.424 1.961 0.364 0.565 1.000 0.750 N 1.464 Z: 10 14.434 1.739 0.515 0.847 1.000 0.889 CA 1.356 9 residues pruned to eliminate duplicates Z: 13 12.306 1.937 0.584 0.839 0.833 0.583 CB 1.037 7 residues pruned to eliminate duplicates Z: 16 26.728 2.157 0.415 0.837 1.000 0.533 CB 1.691 16 residues pruned to eliminate duplicates Z: 15 16.397 1.779 0.584 0.854 0.929 0.786 CA 1.237 Z: 29 19.137 1.954 0.378 0.564 0.893 0.714 CB 1.413 29 residues pruned to eliminate duplicates Z: 48 34.622 1.973 0.450 0.867 1.000 0.723 CA 1.292 48 residues pruned to eliminate duplicates Z: 14 14.484 1.900 0.432 0.883 0.923 0.538 CB 1.156 14 residues pruned to eliminate duplicates Z: 12 14.454 1.942 0.723 0.845 1.000 0.818 CB 0.968 Z: 8 17.252 1.954 0.558 0.813 1.000 0.571 CB 1.631 8 residues pruned to eliminate duplicates Z: 18 14.938 1.995 0.548 0.478 0.941 0.588 CA 1.274 18 residues pruned to eliminate duplicates Z: 23 16.042 1.928 0.399 0.507 0.909 0.727 CB 1.385 23 residues pruned to eliminate duplicates Z: 11 6.886 1.520 0.582 0.503 0.800 0.500 N 1.128 11 residues pruned to eliminate duplicates Z: 12 7.838 1.648 0.190 0.638 0.909 0.727 CB 1.165 12 residues pruned to eliminate duplicates Z: 11 16.420 2.037 0.542 0.839 0.900 0.900 CA 1.371 11 residues pruned to eliminate duplicates Z: 44 41.716 2.009 0.506 0.908 1.000 0.744 CA 1.494 44 residues pruned to eliminate duplicates Z: 13 15.273 1.758 0.787 0.714 0.917 0.667 CB 1.261 12 residues pruned to eliminate duplicates Z: 9 15.312 1.927 0.553 0.899 1.000 0.750 CB 1.293 10 residues pruned to eliminate duplicates Z: 13 8.681 1.813 0.559 0.371 0.750 0.417 CB 1.358 22 residues pruned to eliminate duplicates Z: 19 22.238 1.962 0.620 0.900 1.000 0.611 CA 1.178 19 residues pruned to eliminate duplicates Z: 13 9.335 1.773 0.481 0.473 0.750 0.333 CB 1.406 Z: 9 10.763 1.736 0.576 0.809 0.875 0.875 CB 1.214 9 residues pruned to eliminate duplicates Z: 12 16.726 1.977 0.756 0.776 0.909 0.727 CA 1.252 12 residues pruned to eliminate duplicates Z: 19 13.513 1.948 0.394 0.506 0.889 0.556 CA 1.312 18 residues pruned to eliminate duplicates Z: 16 21.984 2.172 0.577 0.832 0.800 0.733 CB 1.555 16 residues pruned to eliminate duplicates Z: 24 14.282 1.869 0.338 0.465 0.913 0.739 CB 1.352 24 residues pruned to eliminate duplicates Z: 16 17.468 1.699 0.679 0.902 1.000 0.467 CB 1.127 15 residues pruned to eliminate duplicates Z: 7 4.190 1.596 0.209 0.606 1.000 0.500 CB 0.802 Z: 9 6.062 1.640 0.485 0.642 0.750 0.500 CB 1.027 9 residues pruned to eliminate duplicates Z: 18 28.609 1.952 1.178 0.913 1.000 0.588 CA 1.155 18 residues pruned to eliminate duplicates Z: 14 17.026 1.857 0.471 0.867 0.923 0.692 CB 1.370 14 residues pruned to eliminate duplicates Z: 8 5.589 1.801 0.344 0.422 0.857 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 12 17.064 1.982 0.853 0.867 1.000 0.636 CB 1.025 13 residues pruned to eliminate duplicates Z: 26 36.434 2.049 0.637 0.900 1.000 0.840 CA 1.552 26 residues pruned to eliminate duplicates Z: 10 15.662 1.823 1.028 0.889 1.000 0.333 CB 1.017 Z: 9 6.791 1.609 0.395 0.484 0.875 0.500 CA 1.242 Z: 16 15.035 1.990 0.448 0.571 0.933 0.800 N 1.348 18 residues pruned to eliminate duplicates Z: 11 17.149 2.070 0.443 0.884 1.000 0.900 CB 1.312 11 residues pruned to eliminate duplicates Z: 37 32.536 1.946 0.555 0.865 0.972 0.806 CA 1.351 37 residues pruned to eliminate duplicates Z: 8 16.239 2.104 0.541 0.893 1.000 0.714 CA 1.358 8 residues pruned to eliminate duplicates Z: 12 19.733 2.009 0.888 0.845 1.000 0.455 CA 1.167 12 residues pruned to eliminate duplicates Z: 11 4.378 1.897 0.120 0.350 0.800 0.400 CB 0.959 Z: 22 18.816 1.903 0.445 0.846 0.952 0.619 CA 1.165 22 residues pruned to eliminate duplicates Z: 11 16.455 1.887 0.558 0.881 1.000 0.600 N 1.282 9 residues pruned to eliminate duplicates Z: 18 25.196 1.976 0.857 0.869 1.000 0.706 CA 1.216 18 residues pruned to eliminate duplicates Z: 11 13.786 1.746 0.569 0.813 0.900 0.500 N 1.347 11 residues pruned to eliminate duplicates Z: 19 13.204 1.953 0.366 0.482 0.889 0.500 CA 1.336 19 residues pruned to eliminate duplicates Z: 27 33.933 2.023 0.594 0.874 1.000 0.808 CA 1.502 27 residues pruned to eliminate duplicates Z: 7 2.348 1.585 0.047 0.333 0.667 0.500 CB 1.040 Z: 8 10.533 1.922 0.354 0.590 1.000 0.714 N 1.404 Z: 6 9.538 2.205 -0.093 0.873 1.000 1.000 CA 1.553 6 residues pruned to eliminate duplicates Z: 9 11.989 1.974 0.308 0.542 1.000 0.625 N 1.575 8 residues pruned to eliminate duplicates Z: 9 12.757 1.776 0.473 0.854 1.000 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 11 10.946 1.797 0.427 0.679 0.900 0.800 CB 1.273 Z: 47 41.872 1.990 0.591 0.891 0.978 0.739 CA 1.433 47 residues pruned to eliminate duplicates Z: 12 3.107 1.464 0.815 0.210 0.636 0.364 CB 0.781 Z: 17 22.545 2.052 0.647 0.846 1.000 0.688 CA 1.239 17 residues pruned to eliminate duplicates Z: 28 21.919 2.002 0.389 0.619 0.889 0.519 CB 1.525 28 residues pruned to eliminate duplicates Z: 15 15.320 1.836 0.611 0.862 0.929 0.500 CB 1.094 15 residues pruned to eliminate duplicates Z: 16 15.491 1.771 0.514 0.861 0.933 0.733 CB 1.173 15 residues pruned to eliminate duplicates Z: 9 9.662 2.125 0.184 0.738 0.750 0.500 CA 1.462 9 residues pruned to eliminate duplicates Z: 10 12.432 2.142 0.467 0.855 1.000 0.778 CB 0.973 Z: 11 8.067 1.823 0.226 0.421 0.900 0.700 N 1.377 Z: 13 14.721 1.893 0.477 0.860 0.917 0.917 CA 1.219 12 residues pruned to eliminate duplicates Z: 9 10.055 1.906 0.467 0.576 0.875 0.625 N 1.351 Z: 27 33.061 2.015 0.681 0.889 0.923 0.692 CB 1.493 27 residues pruned to eliminate duplicates Z: 14 12.149 1.837 0.308 0.862 0.846 0.615 CB 1.217 14 residues pruned to eliminate duplicates Z: 11 11.417 1.757 0.476 0.901 0.900 0.900 N 1.104 Z: 46 37.555 1.923 0.543 0.858 0.933 0.733 CB 1.489 46 residues pruned to eliminate duplicates Z: 24 7.450 1.771 0.161 0.306 0.783 0.435 CB 1.197 24 residues pruned to eliminate duplicates Z: 18 7.896 1.603 0.586 0.345 0.765 0.412 N 1.165 18 residues pruned to eliminate duplicates Z: 8 12.763 2.106 0.423 0.830 0.857 0.429 CA 1.411 8 residues pruned to eliminate duplicates Z: 21 20.203 2.176 0.324 0.619 0.850 0.700 CA 1.648 14 residues pruned to eliminate duplicates Z: 7 7.713 1.766 0.357 0.593 0.833 0.667 CA 1.443 Z: 16 11.193 1.785 0.133 0.851 0.933 0.733 CB 1.133 16 residues pruned to eliminate duplicates Z: 19 16.555 1.950 0.554 0.813 0.944 0.611 CA 1.039 19 residues pruned to eliminate duplicates 6 1.843 1.399 0.528 0.762 0.800 0.400 CB 0.382 ? Z: 10 7.995 1.584 0.545 0.566 0.889 0.667 CB 1.149 11 residues pruned to eliminate duplicates Z: 14 7.465 1.613 0.405 0.476 0.769 0.692 CB 1.217 14 residues pruned to eliminate duplicates Z: 10 14.066 1.981 0.510 0.821 1.000 0.889 CB 1.187 10 residues pruned to eliminate duplicates Z: 15 21.941 2.085 0.596 0.852 1.000 0.571 CB 1.303 15 residues pruned to eliminate duplicates Z: 15 19.950 2.075 0.421 0.885 1.000 0.786 CA 1.306 15 residues pruned to eliminate duplicates Z: 11 18.453 2.092 0.721 0.810 1.000 0.900 CB 1.237 11 residues pruned to eliminate duplicates Z: 11 7.203 1.995 0.418 0.267 0.700 0.400 CB 1.499 11 residues pruned to eliminate duplicates Z: 8 5.017 1.727 0.198 0.618 0.857 0.714 CB 0.957 8 residues pruned to eliminate duplicates Z: 12 6.679 1.566 0.682 0.404 0.818 0.455 CA 1.033 Z: 46 54.685 2.022 0.968 0.920 1.000 0.578 CB 1.443 47 residues pruned to eliminate duplicates Z: 16 24.277 1.996 0.820 0.890 1.000 0.800 CA 1.242 16 residues pruned to eliminate duplicates Z: 21 12.603 1.951 0.467 0.452 0.900 0.550 CA 1.149 22 residues pruned to eliminate duplicates Z: 16 15.249 1.852 0.356 0.881 1.000 0.800 CA 1.135 11 residues pruned to eliminate duplicates Z: 13 7.720 1.831 0.392 0.745 0.833 0.583 CB 0.843 13 residues pruned to eliminate duplicates Z: 18 8.604 1.913 0.081 0.385 1.000 0.588 CB 1.141 17 residues pruned to eliminate duplicates Z: 10 13.824 2.080 0.388 0.795 0.889 0.778 CA 1.386 8 residues pruned to eliminate duplicates Z: 12 7.644 1.820 -0.085 0.687 0.909 0.636 N 1.283 Z: 14 8.005 1.825 0.360 0.505 0.769 0.538 CB 1.157 8 residues pruned to eliminate duplicates Z: 10 8.278 2.064 0.177 0.859 1.000 0.778 CB 0.836 10 residues pruned to eliminate duplicates Z: 27 36.903 2.053 0.872 0.839 0.923 0.615 CB 1.524 27 residues pruned to eliminate duplicates Z: 7 5.061 1.544 0.871 0.740 0.833 0.833 CB 0.692 6 residues pruned to eliminate duplicates Z: 26 18.668 1.934 0.400 0.564 0.960 0.800 CB 1.349 24 residues pruned to eliminate duplicates Z: 15 15.328 1.875 0.657 0.609 0.857 0.571 CA 1.386 15 residues pruned to eliminate duplicates Z: 7 7.845 1.903 0.654 0.644 0.667 0.333 CA 1.334 7 residues pruned to eliminate duplicates Z: 9 12.348 1.961 0.312 0.681 1.000 0.375 CA 1.438 8 residues pruned to eliminate duplicates Z: 6 3.989 1.693 0.387 0.581 0.600 0.400 CA 1.171 Z: 14 7.534 1.823 0.156 0.300 0.923 0.462 CA 1.342 14 residues pruned to eliminate duplicates Z: 7 2.193 1.700 0.087 0.634 0.833 0.333 CB 0.512 Z: 7 5.564 1.760 -0.089 0.808 1.000 0.833 N 1.083 7 residues pruned to eliminate duplicates Z: 7 8.786 1.788 0.415 0.807 1.000 0.667 CB 1.084 7 residues pruned to eliminate duplicates Z: 6 7.160 1.826 0.489 0.752 0.800 0.800 CB 1.176 Z: 9 12.528 1.691 0.540 0.786 1.000 0.625 CA 1.323 Z: 16 24.380 2.180 0.506 0.851 1.000 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 8 3.962 1.612 0.126 0.518 0.714 0.571 N 1.135 Z: 16 16.333 1.705 0.526 0.850 0.933 0.600 CA 1.286 16 residues pruned to eliminate duplicates Z: 7 8.942 1.734 0.282 0.882 1.000 0.833 CA 1.188 7 residues pruned to eliminate duplicates Z: 7 7.954 1.917 -0.054 0.862 1.000 1.000 N 1.315 8 residues pruned to eliminate duplicates Z: 47 37.862 1.995 0.617 0.848 0.957 0.696 CA 1.342 47 residues pruned to eliminate duplicates Z: 16 22.879 2.124 0.608 0.834 0.933 0.533 CB 1.389 16 residues pruned to eliminate duplicates Z: 8 14.446 2.085 0.374 0.880 1.000 1.000 CA 1.381 9 residues pruned to eliminate duplicates Z: 13 9.215 1.690 0.462 0.582 0.833 0.750 CB 1.195 16 residues pruned to eliminate duplicates Z: 18 7.448 1.928 0.021 0.345 0.824 0.529 CB 1.319 18 residues pruned to eliminate duplicates Z: 20 24.431 2.055 0.304 0.871 1.000 0.789 CB 1.526 20 residues pruned to eliminate duplicates Z: 26 14.735 1.886 0.373 0.546 0.800 0.360 CB 1.361 26 residues pruned to eliminate duplicates Z: 7 4.976 1.550 0.426 0.422 0.833 0.333 CA 1.196 Z: 6 8.322 1.652 0.716 0.699 1.000 0.800 CB 1.095 Z: 16 15.427 1.700 0.269 0.904 1.000 0.733 CA 1.314 16 residues pruned to eliminate duplicates Z: 15 6.044 1.696 0.085 0.551 0.857 0.571 N 0.974 12 residues pruned to eliminate duplicates Z: 10 7.728 1.765 0.368 0.482 0.889 0.667 N 1.221 10 residues pruned to eliminate duplicates Z: 10 12.192 1.736 0.649 0.829 1.000 0.667 CA 1.068 6 residues pruned to eliminate duplicates Z: 10 13.676 2.135 0.414 0.833 1.000 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 8 7.940 1.544 0.548 0.827 0.857 0.857 CA 1.105 8 residues pruned to eliminate duplicates Z: 6 6.440 1.663 0.186 0.612 1.000 0.800 N 1.313 6 residues pruned to eliminate duplicates Z: 12 18.469 1.908 1.032 0.821 1.000 0.455 CA 1.087 11 residues pruned to eliminate duplicates Z: 6 5.005 1.718 0.089 0.621 1.000 0.800 CB 1.067 Z: 8 13.817 1.969 0.654 0.882 0.857 0.571 CB 1.354 8 residues pruned to eliminate duplicates Z: 19 18.073 1.921 0.358 0.587 0.944 0.611 CB 1.590 19 residues pruned to eliminate duplicates Z: 12 7.322 1.849 0.449 0.677 0.818 0.455 CB 0.855 12 residues pruned to eliminate duplicates Z: 9 10.567 1.571 0.570 0.909 1.000 0.625 CA 1.075 9 residues pruned to eliminate duplicates Z: 7 4.667 1.725 -0.074 0.553 0.833 0.667 O 1.359 Z: 10 9.730 1.802 0.251 0.566 1.000 0.333 N 1.349 10 residues pruned to eliminate duplicates Z: 6 3.654 1.365 0.807 0.534 1.000 0.600 N 0.641 Z: 9 4.166 1.476 0.533 0.187 0.750 0.250 N 1.264 Z: 14 11.656 1.787 0.431 0.832 0.923 0.692 CB 1.028 14 residues pruned to eliminate duplicates Z: 11 9.572 1.917 0.347 0.823 0.900 0.600 CA 0.984 11 residues pruned to eliminate duplicates Z: 7 4.330 1.831 -0.038 0.363 1.000 0.333 CB 1.163 7 residues pruned to eliminate duplicates Z: 15 18.839 1.903 0.652 0.906 1.000 0.571 CA 1.139 20 residues pruned to eliminate duplicates Z: 18 8.172 1.932 0.020 0.387 0.824 0.647 CB 1.376 30 residues pruned to eliminate duplicates Z: 6 5.197 1.636 0.033 0.560 1.000 0.400 CB 1.297 6 residues pruned to eliminate duplicates Z: 9 19.408 2.089 0.849 0.903 1.000 0.875 CA 1.267 9 residues pruned to eliminate duplicates Z: 12 6.117 1.703 0.132 0.393 0.727 0.455 N 1.473 Z: 12 8.534 1.623 0.488 0.791 0.909 0.545 CA 0.907 12 residues pruned to eliminate duplicates Z: 17 9.706 1.924 0.167 0.556 0.938 0.500 CB 1.092 11 residues pruned to eliminate duplicates Z: 15 16.904 1.784 0.647 0.853 0.929 0.571 CB 1.223 15 residues pruned to eliminate duplicates Z: 13 9.692 1.656 0.501 0.462 0.917 0.667 CB 1.276 13 residues pruned to eliminate duplicates Z: 8 7.612 1.808 -0.065 0.872 1.000 0.857 CB 1.241 8 residues pruned to eliminate duplicates Z: 10 11.022 1.867 0.392 0.635 0.889 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 7 2.706 1.510 0.397 0.603 0.833 0.333 CB 0.570 Z: 19 12.491 1.883 0.250 0.557 0.944 0.611 CA 1.253 19 residues pruned to eliminate duplicates Z: 11 11.569 1.852 0.661 0.901 1.000 0.600 CB 0.849 11 residues pruned to eliminate duplicates Z: 9 9.452 1.536 0.363 0.910 1.000 1.000 CA 1.132 9 residues pruned to eliminate duplicates Z: 6 3.638 1.824 0.355 0.292 0.800 0.600 CB 1.039 5 residues pruned to eliminate duplicates Z: 7 5.529 1.679 -0.019 0.734 1.000 0.500 CB 1.111 Z: 26 22.910 2.012 0.263 0.867 1.000 0.920 CA 1.319 26 residues pruned to eliminate duplicates Z: 11 6.385 1.642 0.407 0.268 0.900 0.600 N 1.265 11 residues pruned to eliminate duplicates Z: 6 4.470 1.819 0.131 0.810 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 18 16.373 1.976 0.370 0.865 1.000 0.941 CA 1.075 18 residues pruned to eliminate duplicates Z: 9 11.025 1.661 0.505 0.858 1.000 1.000 CA 1.148 9 residues pruned to eliminate duplicates Z: 9 3.592 1.491 0.495 0.354 0.750 0.250 CB 0.889 6 1.316 1.605 -0.185 0.301 0.600 0.600 N 0.936 ? Z: 12 5.418 1.739 0.183 0.293 0.818 0.364 CB 1.225 12 residues pruned to eliminate duplicates 6 1.932 1.535 0.517 0.474 0.800 0.800 CB 0.476 ? Z: 8 12.208 1.943 0.203 0.851 1.000 1.000 CB 1.460 8 residues pruned to eliminate duplicates Z: 16 9.854 1.740 0.431 0.408 0.867 0.533 N 1.298 16 residues pruned to eliminate duplicates Z: 15 8.731 1.700 0.209 0.475 0.929 0.500 CB 1.254 24 residues pruned to eliminate duplicates Z: 12 14.693 1.866 1.040 0.823 0.818 0.636 CA 1.075 12 residues pruned to eliminate duplicates Z: 14 12.658 1.863 0.444 0.879 0.846 0.615 CA 1.119 14 residues pruned to eliminate duplicates Z: 9 10.383 1.976 0.775 0.756 0.875 0.625 CB 0.952 9 residues pruned to eliminate duplicates Z: 8 5.302 1.695 0.311 0.423 1.000 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 9 10.898 1.732 0.296 0.895 1.000 0.875 CA 1.231 10 residues pruned to eliminate duplicates Z: 8 5.011 1.864 0.286 0.489 0.857 0.571 CB 0.932 8 residues pruned to eliminate duplicates Z: 7 3.172 1.411 0.202 0.483 1.000 0.667 CB 0.777 Z: 11 4.160 1.559 0.586 0.401 0.600 0.500 CB 0.984 11 residues pruned to eliminate duplicates Z: 7 5.369 1.569 0.346 0.703 1.000 0.833 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 7.614 1.896 0.137 0.644 0.875 0.875 CB 1.249 9 residues pruned to eliminate duplicates Z: 25 18.358 1.872 0.419 0.527 0.917 0.708 CB 1.499 25 residues pruned to eliminate duplicates Z: 11 5.011 1.649 0.866 0.260 0.600 0.100 CB 1.130 Z: 15 15.380 1.729 0.736 0.727 0.929 0.643 CB 1.201 15 residues pruned to eliminate duplicates Z: 12 8.543 1.693 0.612 0.799 0.909 0.727 CA 0.799 12 residues pruned to eliminate duplicates Z: 12 9.343 1.781 0.143 0.745 1.000 0.818 N 1.112 Z: 11 2.919 1.440 0.242 0.397 0.600 0.500 N 0.959 Z: 10 6.520 1.875 -0.139 0.537 0.889 0.667 CB 1.461 10 residues pruned to eliminate duplicates Z: 8 7.690 1.782 0.112 0.694 1.000 0.857 CA 1.228 8 residues pruned to eliminate duplicates Z: 16 14.960 1.812 0.564 0.883 1.000 0.933 CA 0.986 16 residues pruned to eliminate duplicates Z: 14 16.625 1.900 0.726 0.821 1.000 0.769 CA 1.065 14 residues pruned to eliminate duplicates Z: 14 10.277 1.716 0.526 0.406 0.846 0.385 CB 1.420 13 residues pruned to eliminate duplicates Z: 9 7.251 1.698 0.237 0.592 0.875 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 2.068 1.399 0.174 0.492 0.800 0.600 CB 0.710 Z: 15 18.853 1.813 0.736 0.908 1.000 0.643 CA 1.138 17 residues pruned to eliminate duplicates 6 1.411 1.309 0.178 0.192 0.800 0.600 CB 0.739 ? Z: 18 9.592 1.756 0.488 0.382 0.941 0.588 CB 1.072 13 residues pruned to eliminate duplicates Z: 7 3.246 1.202 0.718 0.640 0.667 0.667 CB 0.845 Z: 16 19.772 1.699 0.860 0.885 1.000 0.533 CB 1.166 16 residues pruned to eliminate duplicates Z: 13 10.023 1.892 0.325 0.491 0.917 0.417 CA 1.270 Z: 12 10.033 1.943 0.149 0.624 1.000 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 18 21.772 2.088 0.424 0.796 1.000 0.647 CB 1.370 18 residues pruned to eliminate duplicates Z: 8 3.930 1.495 0.407 0.557 0.857 0.571 CB 0.780 Z: 6 9.977 1.886 0.470 0.563 1.000 0.800 O 1.513 Z: 9 8.463 1.631 0.421 0.478 1.000 0.500 CA 1.320 Z: 7 6.415 1.534 0.496 0.847 1.000 1.000 CA 0.847 7 residues pruned to eliminate duplicates Z: 15 15.016 1.935 0.936 0.634 0.786 0.429 N 1.202 15 residues pruned to eliminate duplicates Z: 7 4.022 1.737 0.257 0.367 0.833 0.500 CB 1.041 Z: 14 14.206 1.771 0.561 0.852 0.923 0.615 CA 1.141 14 residues pruned to eliminate duplicates Z: 9 6.420 1.664 0.588 0.523 0.875 0.500 CB 0.959 Z: 18 10.207 1.815 0.386 0.460 0.882 0.471 CA 1.162 18 residues pruned to eliminate duplicates Z: 15 13.082 1.826 0.877 0.861 0.929 0.643 CA 0.807 15 residues pruned to eliminate duplicates Z: 24 18.234 1.941 0.434 0.525 1.000 0.696 CB 1.333 24 residues pruned to eliminate duplicates Z: 9 2.487 1.390 0.558 0.263 0.750 0.625 N 0.710 Z: 12 5.232 1.640 0.146 0.458 0.909 0.455 CB 0.964 12 residues pruned to eliminate duplicates Z: 14 11.357 2.014 0.436 0.416 1.000 0.462 CA 1.188 27 residues pruned to eliminate duplicates Z: 17 13.933 1.899 0.387 0.469 0.938 0.688 CA 1.456 23 residues pruned to eliminate duplicates Z: 10 6.976 1.734 0.299 0.631 0.778 0.556 CA 1.173 10 residues pruned to eliminate duplicates Z: 6 4.044 1.576 0.549 0.428 0.800 0.600 CA 0.998 Z: 10 7.398 1.525 0.276 0.568 1.000 0.667 CB 1.186 6 1.564 1.542 -0.005 0.267 0.600 0.200 CA 0.990 ? Z: 6 2.147 1.209 0.704 0.557 1.000 0.800 CB 0.441 Z: 7 7.441 1.578 0.332 0.802 1.000 0.667 CA 1.110 6 residues pruned to eliminate duplicates Z: 10 5.057 1.557 0.368 0.568 0.778 0.333 CB 0.953 Z: 7 5.512 1.970 -0.317 0.809 1.000 0.833 CB 1.278 Z: 6 3.513 1.217 0.443 0.475 1.000 0.400 O 0.918 Using tripeptides from previous cycle as seeds Z: 7 9.495 1.709 0.576 0.657 1.000 0.500 CA 1.244 Z: 7 10.132 1.784 0.452 0.663 1.000 0.833 CA 1.373 7 residues pruned to eliminate duplicates Z: 7 6.508 1.751 0.484 0.368 0.833 0.333 CA 1.413 7 residues pruned to eliminate duplicates Z: 9 14.758 2.018 0.582 0.558 1.000 0.500 CB 1.545 13 residues pruned to eliminate duplicates Z: 7 3.595 1.320 0.805 0.309 0.833 0.333 CA 0.914 7 residues pruned to eliminate duplicates Z: 9 9.343 1.903 0.570 0.558 0.750 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 12 7.524 1.769 0.506 0.428 0.818 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 11 8.945 1.824 0.633 0.473 0.800 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 8 10.606 1.866 0.575 0.634 0.857 0.714 CA 1.403 8 residues pruned to eliminate duplicates Z: 13 11.208 1.752 0.612 0.453 0.833 0.583 O 1.441 13 residues pruned to eliminate duplicates Z: 9 9.481 1.640 0.778 0.663 0.875 0.625 CA 1.129 9 residues pruned to eliminate duplicates Z: 9 9.155 1.872 0.689 0.544 0.750 0.625 N 1.307 9 residues pruned to eliminate duplicates Z: 9 8.531 1.780 0.594 0.528 0.750 0.625 N 1.379 9 residues pruned to eliminate duplicates Z: 14 13.480 1.790 0.664 0.613 1.000 0.615 CA 1.128 14 residues pruned to eliminate duplicates Z: 14 10.628 1.872 0.538 0.640 0.923 0.385 CA 0.973 14 residues pruned to eliminate duplicates Z: 17 14.353 1.685 0.792 0.542 1.000 0.688 CA 1.141 15 residues pruned to eliminate duplicates Z: 13 16.711 1.797 1.027 0.837 1.000 0.583 CA 0.991 14 residues pruned to eliminate duplicates Z: 11 20.624 1.952 1.041 0.915 1.000 0.700 N 1.157 12 residues pruned to eliminate duplicates Z: 12 17.154 1.942 1.031 0.830 0.818 0.545 CA 1.205 11 residues pruned to eliminate duplicates Z: 12 12.393 1.903 0.746 0.834 0.636 0.364 CA 1.325 12 residues pruned to eliminate duplicates Z: 26 12.052 1.750 0.443 0.474 0.800 0.320 CA 1.225 26 residues pruned to eliminate duplicates Z: 10 6.224 1.534 0.277 0.575 0.889 0.667 CB 1.108 10 residues pruned to eliminate duplicates Z: 12 8.675 1.462 0.546 0.572 1.000 0.455 CB 1.079 10 residues pruned to eliminate duplicates Z: 9 9.477 1.584 0.589 0.781 0.875 0.625 N 1.188 9 residues pruned to eliminate duplicates Z: 10 12.154 1.632 0.917 0.616 1.000 0.444 CA 1.160 11 residues pruned to eliminate duplicates Z: 9 9.557 1.647 0.494 0.801 1.000 0.750 CA 1.055 9 residues pruned to eliminate duplicates Z: 7 7.835 1.696 0.588 0.701 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 12 9.048 1.600 0.634 0.651 0.818 0.636 CA 1.108 11 residues pruned to eliminate duplicates Z: 7 4.718 1.697 0.452 0.535 1.000 0.667 CA 0.755 16 residues pruned to eliminate duplicates Z: 13 6.885 1.747 0.396 0.495 0.833 0.333 CB 0.983 11 residues pruned to eliminate duplicates Z: 7 3.546 1.531 0.053 0.438 1.000 0.833 CA 0.957 7 residues pruned to eliminate duplicates Z: 8 10.085 1.850 0.418 0.659 1.000 0.857 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 5.325 1.836 0.061 0.502 0.857 0.429 CB 1.202 Z: 11 7.556 1.642 0.581 0.405 0.900 0.400 CB 1.130 18 residues pruned to eliminate duplicates Z: 6 7.984 1.716 0.518 0.754 0.800 0.400 CB 1.367 Z: 7 4.902 1.481 0.103 0.662 1.000 0.500 CB 1.053 6 residues pruned to eliminate duplicates Z: 7 4.778 1.555 0.096 0.693 0.833 0.333 O 1.152 7 residues pruned to eliminate duplicates Z: 12 6.396 1.535 0.416 0.601 0.727 0.273 CB 1.108 7 residues pruned to eliminate duplicates Z: 11 8.464 1.563 0.535 0.857 0.900 0.400 CA 0.913 11 residues pruned to eliminate duplicates Z: 10 7.737 1.567 0.639 0.861 0.778 0.444 CA 0.948 10 residues pruned to eliminate duplicates Z: 6 2.089 1.388 0.938 0.636 0.600 0.600 CA 0.510 6 residues pruned to eliminate duplicates Z: 9 4.897 1.421 0.799 0.411 0.750 0.625 CA 0.992 9 residues pruned to eliminate duplicates Z: 7 3.772 1.472 0.789 0.623 0.667 0.500 CA 0.782 7 residues pruned to eliminate duplicates Z: 17 12.306 2.049 0.271 0.486 1.000 0.688 CA 1.198 17 residues pruned to eliminate duplicates Z: 24 12.193 1.836 0.407 0.383 0.870 0.391 CA 1.282 24 residues pruned to eliminate duplicates Z: 17 10.906 2.008 0.276 0.471 0.938 0.688 CA 1.168 17 residues pruned to eliminate duplicates Z: 22 12.747 1.972 0.433 0.385 0.905 0.381 CA 1.229 22 residues pruned to eliminate duplicates Z: 19 15.682 2.020 0.445 0.426 1.000 0.611 CA 1.367 19 residues pruned to eliminate duplicates Z: 6 2.061 1.347 0.770 0.265 0.800 0.400 CA 0.632 6 residues pruned to eliminate duplicates Z: 20 10.323 1.889 0.324 0.470 0.842 0.474 CA 1.159 20 residues pruned to eliminate duplicates Z: 22 9.744 1.948 0.291 0.287 0.857 0.333 CB 1.253 22 residues pruned to eliminate duplicates Z: 24 16.607 1.915 0.630 0.503 0.913 0.652 CB 1.212 23 residues pruned to eliminate duplicates Z: 8 7.521 1.796 0.025 0.616 1.000 0.429 CA 1.383 8 residues pruned to eliminate duplicates Z: 23 11.074 1.834 0.355 0.340 0.909 0.500 CA 1.244 23 residues pruned to eliminate duplicates Z: 19 10.755 1.952 0.360 0.418 0.778 0.389 CA 1.338 18 residues pruned to eliminate duplicates Z: 12 7.109 1.541 0.693 0.808 0.909 0.455 CA 0.691 10 residues pruned to eliminate duplicates Z: 14 12.497 1.756 0.813 0.759 0.846 0.538 CA 1.022 18 residues pruned to eliminate duplicates Z: 13 15.060 1.674 0.972 0.757 1.000 0.417 CB 1.048 13 residues pruned to eliminate duplicates Z: 20 13.219 1.970 0.501 0.524 0.789 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 24 13.980 1.922 0.449 0.450 0.783 0.174 CB 1.408 24 residues pruned to eliminate duplicates Z: 38 21.206 1.989 0.479 0.565 0.865 0.541 CB 1.287 43 residues pruned to eliminate duplicates Z: 13 8.266 1.806 0.582 0.667 0.833 0.333 CB 0.858 13 residues pruned to eliminate duplicates Z: 39 23.381 1.991 0.566 0.574 0.842 0.605 CB 1.345 39 residues pruned to eliminate duplicates Z: 6 3.885 1.844 0.492 0.605 0.600 0.200 CB 0.953 6 residues pruned to eliminate duplicates Z: 17 17.777 2.040 0.508 0.656 0.938 0.562 CB 1.332 17 residues pruned to eliminate duplicates Z: 18 19.550 1.970 0.560 0.656 1.000 0.647 CB 1.335 19 residues pruned to eliminate duplicates Z: 8 5.142 1.653 0.313 0.617 1.000 0.143 CB 0.802 8 residues pruned to eliminate duplicates Z: 40 23.786 1.921 0.662 0.555 0.872 0.513 CB 1.296 40 residues pruned to eliminate duplicates Z: 8 8.819 1.698 0.702 0.512 0.857 0.429 CB 1.330 8 residues pruned to eliminate duplicates Z: 39 22.074 1.972 0.640 0.566 0.816 0.474 CB 1.272 39 residues pruned to eliminate duplicates Z: 17 18.921 2.014 0.716 0.674 0.938 0.625 CB 1.244 17 residues pruned to eliminate duplicates Z: 13 19.534 1.892 0.844 0.823 1.000 0.417 CA 1.221 13 residues pruned to eliminate duplicates Z: 39 25.251 1.974 0.588 0.582 0.947 0.474 CB 1.275 39 residues pruned to eliminate duplicates Z: 13 19.121 1.881 0.898 0.818 0.917 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 38 18.688 1.996 0.461 0.554 0.784 0.514 CB 1.276 38 residues pruned to eliminate duplicates Z: 20 15.312 1.903 0.598 0.556 0.947 0.368 CB 1.155 20 residues pruned to eliminate duplicates Z: 38 20.633 1.949 0.430 0.572 0.892 0.541 CA 1.273 38 residues pruned to eliminate duplicates Z: 18 16.607 2.064 0.577 0.607 0.824 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 8 3.729 1.352 0.285 0.475 0.857 0.571 C 0.971 8 residues pruned to eliminate duplicates Z: 7 8.571 1.962 0.161 0.525 0.833 0.667 O 1.798 7 residues pruned to eliminate duplicates Z: 24 13.603 1.822 0.341 0.450 0.957 0.609 CA 1.278 24 residues pruned to eliminate duplicates Z: 27 18.532 1.894 0.577 0.535 0.923 0.577 CA 1.273 26 residues pruned to eliminate duplicates Z: 6 2.477 1.418 0.045 0.473 0.800 0.000 CB 0.960 6 residues pruned to eliminate duplicates Z: 21 15.678 1.913 0.355 0.594 0.900 0.650 CB 1.373 21 residues pruned to eliminate duplicates Z: 20 16.246 1.953 0.284 0.543 0.947 0.684 CB 1.504 20 residues pruned to eliminate duplicates Z: 31 17.461 1.810 0.424 0.566 0.933 0.533 CA 1.243 27 residues pruned to eliminate duplicates Z: 19 18.053 1.840 0.544 0.711 1.000 0.556 CA 1.236 19 residues pruned to eliminate duplicates Z: 24 20.502 1.954 0.548 0.625 0.957 0.609 CA 1.313 24 residues pruned to eliminate duplicates Z: 35 26.271 1.973 0.492 0.574 1.000 0.618 CB 1.425 26 residues pruned to eliminate duplicates Z: 15 13.882 1.833 0.456 0.905 1.000 0.857 CA 0.989 15 residues pruned to eliminate duplicates Z: 26 22.934 1.937 0.477 0.633 1.000 0.680 CA 1.416 31 residues pruned to eliminate duplicates Z: 15 17.648 1.899 0.506 0.871 1.000 0.714 CA 1.202 15 residues pruned to eliminate duplicates Z: 15 13.055 1.949 0.460 0.529 0.929 0.643 CB 1.284 15 residues pruned to eliminate duplicates Z: 31 20.579 1.968 0.500 0.600 0.900 0.533 CA 1.285 31 residues pruned to eliminate duplicates Z: 28 18.504 1.943 0.369 0.574 0.926 0.407 CA 1.347 28 residues pruned to eliminate duplicates Z: 27 20.078 1.912 0.540 0.586 0.923 0.462 CA 1.335 27 residues pruned to eliminate duplicates Z: 10 8.541 1.705 0.753 0.651 0.778 0.556 CA 1.065 10 residues pruned to eliminate duplicates Z: 26 21.296 1.943 0.455 0.661 0.960 0.680 CA 1.352 26 residues pruned to eliminate duplicates Z: 26 20.785 1.948 0.391 0.651 0.960 0.480 CA 1.389 26 residues pruned to eliminate duplicates Z: 51 30.836 1.997 0.523 0.626 0.940 0.620 CA 1.355 61 residues pruned to eliminate duplicates Z: 16 20.426 1.854 0.826 0.863 1.000 0.600 CA 1.143 16 residues pruned to eliminate duplicates Z: 37 23.984 1.906 0.424 0.607 1.000 0.722 CA 1.330 37 residues pruned to eliminate duplicates Z: 60 27.727 1.907 0.562 0.565 0.881 0.508 CB 1.290 60 residues pruned to eliminate duplicates Z: 38 24.964 1.974 0.436 0.637 0.973 0.568 CA 1.309 38 residues pruned to eliminate duplicates Z: 10 14.246 2.083 0.392 0.813 0.889 0.667 CA 1.402 10 residues pruned to eliminate duplicates Z: 10 11.616 2.093 0.418 0.704 0.778 0.778 CB 1.393 10 residues pruned to eliminate duplicates Z: 31 20.276 1.966 0.513 0.644 0.933 0.633 CA 1.165 31 residues pruned to eliminate duplicates Z: 38 27.531 1.965 0.478 0.658 0.973 0.622 CB 1.382 38 residues pruned to eliminate duplicates Z: 8 13.146 2.090 0.222 0.863 1.000 0.857 CB 1.427 8 residues pruned to eliminate duplicates Z: 44 32.844 1.984 0.624 0.727 0.930 0.698 CA 1.362 44 residues pruned to eliminate duplicates Z: 44 21.716 1.954 0.412 0.531 0.884 0.512 CB 1.318 44 residues pruned to eliminate duplicates Z: 57 28.843 1.973 0.409 0.591 0.893 0.625 CB 1.424 57 residues pruned to eliminate duplicates Z: 44 33.186 2.022 0.399 0.901 0.977 0.930 CA 1.307 44 residues pruned to eliminate duplicates Z: 6 5.747 1.901 0.733 0.329 0.600 0.400 CA 1.569 6 residues pruned to eliminate duplicates Z: 22 16.269 1.831 0.675 0.662 0.857 0.571 CB 1.161 22 residues pruned to eliminate duplicates Z: 17 22.770 1.980 0.555 0.803 0.938 0.688 CB 1.514 17 residues pruned to eliminate duplicates Z: 26 33.257 2.041 0.576 0.857 1.000 0.760 CA 1.524 26 residues pruned to eliminate duplicates Z: 28 29.357 1.926 0.782 0.779 0.889 0.630 CA 1.448 28 residues pruned to eliminate duplicates Z: 43 27.837 2.021 0.458 0.675 0.905 0.667 CA 1.370 43 residues pruned to eliminate duplicates Z: 14 27.953 2.225 0.586 0.883 1.000 0.846 CA 1.589 14 residues pruned to eliminate duplicates Z: 17 22.972 2.118 0.449 0.778 0.938 0.750 CA 1.561 17 residues pruned to eliminate duplicates Z: 18 22.104 1.952 0.626 0.778 0.941 0.706 CA 1.404 18 residues pruned to eliminate duplicates Z: 17 23.081 2.102 0.628 0.778 1.000 0.688 CA 1.319 17 residues pruned to eliminate duplicates Z: 17 31.994 2.125 1.000 0.854 0.938 0.812 CB 1.483 17 residues pruned to eliminate duplicates Z: 16 26.052 2.134 0.829 0.789 0.867 0.800 CB 1.542 16 residues pruned to eliminate duplicates Z: 19 21.409 2.079 0.732 0.750 0.833 0.611 CB 1.345 19 residues pruned to eliminate duplicates Z: 15 24.902 2.181 0.764 0.677 0.929 0.714 CA 1.584 15 residues pruned to eliminate duplicates Z: 22 30.576 2.053 0.824 0.745 0.952 0.619 CB 1.503 22 residues pruned to eliminate duplicates Z: 14 27.277 2.228 0.857 0.785 0.846 0.692 CB 1.682 14 residues pruned to eliminate duplicates Z: 17 23.092 2.110 0.575 0.702 0.875 0.625 CA 1.652 17 residues pruned to eliminate duplicates Z: 18 26.973 2.081 0.739 0.757 0.941 0.706 CB 1.528 18 residues pruned to eliminate duplicates Z: 17 31.331 2.069 0.900 0.777 0.938 0.625 CA 1.664 17 residues pruned to eliminate duplicates Z: 20 24.363 1.959 0.737 0.791 0.842 0.474 CB 1.511 20 residues pruned to eliminate duplicates Z: 40 40.692 1.987 0.756 0.883 0.974 0.667 CA 1.387 40 residues pruned to eliminate duplicates Z: 22 20.075 1.931 0.702 0.555 0.857 0.524 CB 1.475 22 residues pruned to eliminate duplicates Z: 23 19.923 1.916 0.524 0.861 1.000 0.682 CA 1.068 23 residues pruned to eliminate duplicates Z: 18 12.827 1.881 0.584 0.653 0.765 0.294 CB 1.184 18 residues pruned to eliminate duplicates Z: 20 14.818 1.833 0.414 0.711 0.842 0.737 CA 1.286 20 residues pruned to eliminate duplicates Z: 9 7.971 1.588 0.627 0.661 0.875 0.375 CA 1.074 9 residues pruned to eliminate duplicates Z: 11 6.575 1.590 0.459 0.537 0.800 0.600 CB 1.081 11 residues pruned to eliminate duplicates Z: 12 13.823 2.012 0.679 0.690 0.909 0.818 CA 1.140 12 residues pruned to eliminate duplicates Z: 18 23.429 2.088 0.661 0.756 0.941 0.824 CA 1.386 18 residues pruned to eliminate duplicates Z: 28 17.871 1.841 0.637 0.562 0.852 0.704 CA 1.262 28 residues pruned to eliminate duplicates Z: 17 21.025 2.107 0.796 0.777 0.875 0.812 CA 1.243 17 residues pruned to eliminate duplicates Z: 16 23.226 2.052 0.773 0.812 0.933 0.733 CA 1.347 16 residues pruned to eliminate duplicates Z: 17 23.497 2.039 0.947 0.778 0.938 0.750 CA 1.235 17 residues pruned to eliminate duplicates Z: 18 24.787 2.025 0.837 0.730 0.941 0.824 CA 1.397 18 residues pruned to eliminate duplicates Z: 13 15.515 2.006 0.737 0.715 0.917 0.667 CA 1.154 13 residues pruned to eliminate duplicates Z: 22 20.185 1.953 0.575 0.810 0.905 0.667 CA 1.209 22 residues pruned to eliminate duplicates Z: 18 26.408 2.014 1.131 0.826 0.882 0.588 CA 1.276 18 residues pruned to eliminate duplicates Z: 18 28.002 2.047 1.093 0.818 0.941 0.529 CA 1.278 18 residues pruned to eliminate duplicates Z: 17 30.492 2.069 1.033 0.875 1.000 0.688 CA 1.318 17 residues pruned to eliminate duplicates Z: 12 14.319 1.992 0.777 0.826 0.727 0.364 CA 1.265 12 residues pruned to eliminate duplicates Z: 18 28.413 2.021 1.057 0.881 0.941 0.706 CA 1.275 18 residues pruned to eliminate duplicates Z: 18 28.364 1.958 1.238 0.898 0.941 0.647 CA 1.194 18 residues pruned to eliminate duplicates Z: 18 30.073 2.025 1.036 0.876 0.941 0.588 CA 1.366 18 residues pruned to eliminate duplicates Z: 29 17.419 1.870 0.528 0.481 0.929 0.714 CB 1.265 29 residues pruned to eliminate duplicates Z: 15 15.708 2.008 0.385 0.492 1.000 0.643 CB 1.522 15 residues pruned to eliminate duplicates Z: 22 20.984 2.030 0.411 0.526 1.000 0.714 CB 1.559 22 residues pruned to eliminate duplicates Z: 30 22.527 1.969 0.456 0.576 0.931 0.621 CB 1.457 30 residues pruned to eliminate duplicates Z: 23 17.657 1.920 0.439 0.510 0.955 0.682 CB 1.412 23 residues pruned to eliminate duplicates Z: 27 21.162 1.998 0.468 0.565 0.923 0.577 CB 1.439 27 residues pruned to eliminate duplicates Z: 25 17.946 1.963 0.357 0.548 0.917 0.708 CB 1.432 25 residues pruned to eliminate duplicates Z: 23 18.936 1.975 0.476 0.503 0.955 0.636 N 1.447 23 residues pruned to eliminate duplicates Z: 22 17.442 2.014 0.374 0.515 0.905 0.714 N 1.497 22 residues pruned to eliminate duplicates Z: 25 19.282 1.953 0.448 0.541 0.958 0.792 CB 1.394 25 residues pruned to eliminate duplicates Z: 25 20.250 1.944 0.570 0.503 0.917 0.708 CB 1.473 25 residues pruned to eliminate duplicates Z: 24 17.168 1.938 0.374 0.528 0.957 0.826 CB 1.367 24 residues pruned to eliminate duplicates Z: 42 21.923 1.851 0.464 0.542 0.927 0.634 CB 1.309 30 residues pruned to eliminate duplicates Z: 16 16.492 1.927 0.406 0.721 0.867 0.600 CB 1.485 16 residues pruned to eliminate duplicates Z: 40 23.793 1.942 0.346 0.620 0.897 0.641 CB 1.450 49 residues pruned to eliminate duplicates Z: 41 22.235 1.901 0.417 0.579 0.875 0.675 CB 1.382 41 residues pruned to eliminate duplicates Z: 30 18.935 1.924 0.263 0.580 0.966 0.655 CB 1.388 30 residues pruned to eliminate duplicates Z: 32 21.530 1.895 0.353 0.591 0.968 0.806 CB 1.428 32 residues pruned to eliminate duplicates Z: 26 16.364 1.893 0.484 0.482 0.920 0.760 CB 1.289 26 residues pruned to eliminate duplicates Z: 28 23.800 2.019 0.332 0.634 1.000 0.667 CB 1.502 28 residues pruned to eliminate duplicates Z: 39 24.442 1.952 0.384 0.616 0.921 0.605 CB 1.428 31 residues pruned to eliminate duplicates Z: 14 13.511 1.903 0.476 0.807 0.769 0.462 CB 1.327 14 residues pruned to eliminate duplicates Z: 38 24.923 1.909 0.587 0.570 0.946 0.757 CB 1.335 38 residues pruned to eliminate duplicates Z: 28 24.823 2.034 0.418 0.629 0.963 0.704 CB 1.523 28 residues pruned to eliminate duplicates Z: 29 23.478 2.004 0.482 0.600 0.893 0.643 N 1.521 29 residues pruned to eliminate duplicates Z: 29 27.204 2.015 0.438 0.672 1.000 0.714 N 1.514 29 residues pruned to eliminate duplicates Z: 45 21.479 1.914 0.353 0.560 0.886 0.568 CB 1.331 45 residues pruned to eliminate duplicates Z: 10 10.213 1.753 0.352 0.688 1.000 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 29 15.654 1.808 0.368 0.569 0.821 0.536 CB 1.362 22 residues pruned to eliminate duplicates Z: 38 26.193 1.969 0.362 0.615 1.000 0.595 N 1.440 45 residues pruned to eliminate duplicates Z: 10 8.710 1.792 0.147 0.576 0.889 0.444 CA 1.476 10 residues pruned to eliminate duplicates Z: 9 9.572 1.686 0.333 0.716 1.000 0.750 N 1.238 9 residues pruned to eliminate duplicates Z: 9 11.496 1.831 0.396 0.861 0.875 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 9 9.884 1.859 0.404 0.766 0.750 0.750 CA 1.410 9 residues pruned to eliminate duplicates Z: 10 10.553 1.770 0.526 0.731 1.000 0.556 CB 1.058 8 residues pruned to eliminate duplicates Z: 10 16.586 1.804 0.485 0.858 1.000 0.556 N 1.519 10 residues pruned to eliminate duplicates Z: 8 9.949 1.834 0.401 0.615 1.000 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 12 5.436 1.634 0.248 0.367 0.818 0.364 CB 1.133 12 residues pruned to eliminate duplicates Z: 7 7.415 1.843 0.320 0.402 1.000 0.500 CA 1.380 7 residues pruned to eliminate duplicates Z: 12 10.333 2.079 0.310 0.698 0.909 0.545 CB 1.051 11 residues pruned to eliminate duplicates Z: 9 7.240 1.959 0.421 0.549 0.875 0.750 CB 1.002 9 residues pruned to eliminate duplicates Z: 16 8.223 1.935 0.156 0.533 0.733 0.467 CB 1.252 16 residues pruned to eliminate duplicates Z: 14 12.171 2.071 0.336 0.607 0.846 0.615 CB 1.303 17 residues pruned to eliminate duplicates Z: 10 11.071 2.090 0.161 0.824 1.000 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 15 10.141 2.029 0.210 0.578 0.857 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 16 6.972 1.937 0.128 0.509 0.733 0.467 CB 1.114 16 residues pruned to eliminate duplicates Z: 16 8.149 1.860 0.202 0.545 0.800 0.533 CB 1.125 16 residues pruned to eliminate duplicates Z: 14 8.595 1.779 0.525 0.454 0.769 0.385 CB 1.197 4 residues pruned to eliminate duplicates Z: 7 7.648 1.669 0.233 0.670 1.000 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 23 13.692 1.946 0.213 0.547 0.909 0.455 CB 1.300 23 residues pruned to eliminate duplicates Z: 6 5.874 1.923 0.412 0.408 0.800 0.400 CB 1.332 6 residues pruned to eliminate duplicates Z: 10 5.324 1.715 0.297 0.395 0.778 0.222 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 4.754 1.790 0.115 0.266 0.700 0.200 CB 1.405 11 residues pruned to eliminate duplicates Z: 10 7.720 1.859 0.383 0.337 0.778 0.444 CA 1.537 10 residues pruned to eliminate duplicates Z: 10 8.233 1.898 0.414 0.426 0.889 0.222 CB 1.242 10 residues pruned to eliminate duplicates Z: 20 17.605 1.833 0.518 0.711 0.947 0.684 CB 1.265 26 residues pruned to eliminate duplicates Z: 16 16.118 1.749 0.594 0.811 0.933 0.667 CB 1.220 16 residues pruned to eliminate duplicates Z: 19 13.310 1.833 0.419 0.682 0.833 0.444 CB 1.225 19 residues pruned to eliminate duplicates Z: 16 14.710 1.821 0.581 0.673 0.867 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 22 13.964 1.758 0.679 0.645 0.857 0.571 CB 1.052 22 residues pruned to eliminate duplicates Z: 18 17.417 1.871 0.757 0.765 0.824 0.412 CB 1.233 18 residues pruned to eliminate duplicates Z: 22 19.226 1.813 0.562 0.692 0.905 0.619 CB 1.374 20 residues pruned to eliminate duplicates Z: 16 17.108 1.756 0.779 0.911 0.933 0.467 CB 1.073 16 residues pruned to eliminate duplicates Z: 12 15.791 1.836 0.749 0.822 0.909 0.364 CB 1.233 12 residues pruned to eliminate duplicates Z: 22 15.459 1.775 0.508 0.611 0.905 0.524 CB 1.254 22 residues pruned to eliminate duplicates Z: 21 15.607 1.797 0.602 0.696 0.800 0.550 CB 1.267 21 residues pruned to eliminate duplicates Z: 23 15.520 1.780 0.445 0.641 0.818 0.500 CB 1.378 23 residues pruned to eliminate duplicates Z: 8 6.904 1.670 0.281 0.574 0.857 0.286 CB 1.325 8 residues pruned to eliminate duplicates Z: 14 10.468 1.477 0.645 0.663 0.846 0.154 CB 1.214 13 residues pruned to eliminate duplicates Z: 8 12.538 1.993 0.516 0.685 0.857 0.429 CB 1.544 9 residues pruned to eliminate duplicates Z: 12 10.742 1.642 0.457 0.624 1.000 0.727 N 1.205 9 residues pruned to eliminate duplicates Z: 9 14.598 1.912 0.491 0.687 1.000 0.500 CA 1.526 12 residues pruned to eliminate duplicates Z: 7 9.871 1.981 0.515 0.741 0.833 0.500 N 1.298 8 residues pruned to eliminate duplicates Z: 9 9.218 1.963 0.251 0.640 0.750 0.625 N 1.552 9 residues pruned to eliminate duplicates Z: 12 9.022 1.869 0.548 0.437 0.727 0.364 N 1.379 12 residues pruned to eliminate duplicates Z: 20 14.869 1.763 0.438 0.568 0.947 0.737 CB 1.330 16 residues pruned to eliminate duplicates Z: 11 10.240 1.940 0.338 0.487 0.900 0.600 CB 1.404 11 residues pruned to eliminate duplicates Z: 16 11.211 1.836 0.288 0.470 0.933 0.667 CA 1.352 16 residues pruned to eliminate duplicates Z: 6 4.243 1.318 0.443 0.491 1.000 0.800 CB 1.008 6 residues pruned to eliminate duplicates Z: 22 18.059 1.847 0.606 0.509 0.952 0.571 CA 1.383 20 residues pruned to eliminate duplicates Z: 6 2.969 1.466 0.463 0.353 0.800 0.400 CA 0.908 6 residues pruned to eliminate duplicates Z: 21 18.583 1.911 0.654 0.499 0.900 0.550 N 1.462 22 residues pruned to eliminate duplicates Z: 6 2.269 1.565 -0.061 0.248 0.800 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 21 16.584 1.919 0.537 0.456 0.950 0.450 CB 1.383 22 residues pruned to eliminate duplicates Z: 19 20.388 2.092 0.417 0.715 0.944 0.556 CB 1.413 19 residues pruned to eliminate duplicates Z: 25 23.356 2.098 0.533 0.599 0.917 0.500 CB 1.471 24 residues pruned to eliminate duplicates Z: 15 28.130 2.131 0.831 0.848 1.000 0.643 CB 1.429 18 residues pruned to eliminate duplicates Z: 21 24.691 1.971 0.697 0.782 1.000 0.500 CB 1.288 21 residues pruned to eliminate duplicates Z: 29 25.058 2.132 0.452 0.548 0.929 0.500 CB 1.572 28 residues pruned to eliminate duplicates Z: 10 21.782 2.196 0.693 0.795 0.889 0.556 CB 1.696 10 residues pruned to eliminate duplicates Z: 20 23.858 2.228 0.654 0.593 0.895 0.526 CA 1.519 20 residues pruned to eliminate duplicates Z: 29 27.782 2.086 0.602 0.556 0.929 0.643 CA 1.603 24 residues pruned to eliminate duplicates Z: 16 29.866 2.154 0.793 0.830 1.000 0.667 CB 1.501 16 residues pruned to eliminate duplicates Z: 27 27.001 2.184 0.469 0.620 0.923 0.692 CA 1.595 27 residues pruned to eliminate duplicates Z: 21 24.461 2.108 0.660 0.639 0.900 0.450 CB 1.525 23 residues pruned to eliminate duplicates Z: 18 30.368 2.066 0.811 0.804 0.941 0.706 CB 1.604 18 residues pruned to eliminate duplicates Z: 28 27.861 2.133 0.599 0.603 0.926 0.556 CB 1.540 28 residues pruned to eliminate duplicates Z: 9 14.234 2.128 0.253 0.618 1.000 0.250 CB 1.688 9 residues pruned to eliminate duplicates Z: 26 35.031 2.196 0.770 0.640 0.960 0.440 CA 1.647 26 residues pruned to eliminate duplicates Z: 18 25.826 2.191 0.562 0.769 0.941 0.471 CB 1.532 18 residues pruned to eliminate duplicates Z: 11 8.183 2.180 0.060 0.432 0.900 0.900 CB 1.335 18 residues pruned to eliminate duplicates Z: 6 3.553 1.515 0.477 0.307 0.800 0.600 CA 1.100 6 residues pruned to eliminate duplicates Z: 22 6.803 1.894 0.150 0.302 0.762 0.571 CB 1.116 22 residues pruned to eliminate duplicates Z: 15 6.431 2.029 0.175 0.340 0.786 0.571 CB 1.093 17 residues pruned to eliminate duplicates Z: 6 3.048 1.372 0.143 0.462 1.000 0.600 N 0.903 Z: 6 2.563 1.578 0.360 0.330 1.000 0.800 CB 0.643 344 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 9 D: 13 E: 11 F: 12 G: 12 H: 38 I: 82 J: 42 K: 38 L: 20 M: 27 N: 18 CC for partial structure against native data = 24.77 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.489, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.624, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2849 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 25.451 2.006 0.580 0.846 0.944 0.611 CB 1.489 B: 26 23.937 1.910 0.610 0.916 1.000 0.600 CB 1.099 26 residues pruned to eliminate duplicates C: 29 29.556 1.920 0.749 0.836 0.929 0.643 CB 1.341 18 residues pruned to eliminate duplicates D: 26 29.071 1.948 0.592 0.908 1.000 0.760 CB 1.332 26 residues pruned to eliminate duplicates E: 23 21.191 1.970 0.551 0.878 0.955 0.591 CB 1.125 23 residues pruned to eliminate duplicates F: 11 9.740 1.694 0.225 0.863 0.900 0.800 CB 1.209 G: 16 9.009 2.033 0.132 0.401 0.867 0.667 CB 1.295 H: 9 11.112 2.171 0.315 0.806 0.875 0.625 CA 1.205 I: 29 26.070 1.885 0.723 0.864 0.893 0.679 CB 1.245 29 residues pruned to eliminate duplicates J: 9 15.603 2.111 0.305 0.881 1.000 0.625 CA 1.450 9 residues pruned to eliminate duplicates K: 11 5.952 1.741 0.568 0.430 0.700 0.500 CB 1.060 L: 15 7.137 1.571 0.535 0.404 0.786 0.571 N 1.113 M: 19 21.026 2.011 0.250 0.908 0.944 0.778 CA 1.482 19 residues pruned to eliminate duplicates N: 18 21.171 2.014 0.615 0.762 1.000 0.529 CB 1.250 O: 44 37.555 1.944 0.490 0.920 1.000 0.837 CA 1.392 26 residues pruned to eliminate duplicates P: 15 17.450 1.942 0.457 0.883 1.000 0.714 CA 1.192 Q: 9 7.673 1.827 0.563 0.515 0.750 0.625 N 1.248 9 residues pruned to eliminate duplicates R: 8 8.546 1.969 -0.037 0.860 1.000 0.857 CB 1.253 S: 24 29.007 1.939 0.474 0.894 1.000 0.739 CB 1.519 28 residues pruned to eliminate duplicates T: 23 19.576 1.894 0.377 0.627 1.000 0.682 CB 1.420 15 residues pruned to eliminate duplicates U: 11 17.132 2.031 0.593 0.850 0.900 0.600 CB 1.378 11 residues pruned to eliminate duplicates V: 16 16.613 1.874 0.338 0.920 1.000 0.933 CA 1.205 15 residues pruned to eliminate duplicates W: 18 11.167 1.993 0.398 0.374 0.882 0.529 CA 1.260 X: 7 11.623 1.729 1.081 0.653 0.833 0.333 CA 1.372 7 residues pruned to eliminate duplicates Y: 6 23.446 2.315 0.902 0.876 1.000 1.000 CB 1.731 6 residues pruned to eliminate duplicates Z: 9 4.412 1.531 0.591 0.313 0.625 0.250 N 1.260 9 residues pruned to eliminate duplicates Z: 11 19.412 1.966 1.225 0.813 0.900 0.500 CA 1.187 9 residues pruned to eliminate duplicates Z: 12 18.990 1.975 0.833 0.841 0.909 0.818 CA 1.297 Z: 6 6.970 1.602 0.298 0.835 1.000 1.000 CB 1.123 Z: 6 2.654 1.996 -0.252 0.298 0.800 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 14 19.446 1.902 0.485 0.884 1.000 0.615 CA 1.381 Z: 12 13.490 1.759 0.382 0.861 1.000 0.545 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 11.248 1.900 0.583 0.478 0.778 0.667 CA 1.640 8 residues pruned to eliminate duplicates Z: 23 14.136 1.853 0.297 0.524 0.955 0.591 CA 1.284 20 residues pruned to eliminate duplicates Z: 12 5.872 2.100 0.315 0.357 0.727 0.364 CB 1.029 12 residues pruned to eliminate duplicates Z: 6 6.127 1.802 0.064 0.862 1.000 0.800 N 1.050 Z: 42 34.478 1.845 0.538 0.894 0.976 0.829 CA 1.396 39 residues pruned to eliminate duplicates Z: 10 13.123 1.785 0.413 0.877 1.000 0.778 CB 1.259 11 residues pruned to eliminate duplicates Z: 30 20.642 1.842 0.466 0.803 0.897 0.621 CB 1.215 30 residues pruned to eliminate duplicates Z: 15 11.893 1.782 0.477 0.842 0.929 0.571 CB 0.969 Z: 10 10.549 1.582 0.318 0.845 0.889 0.667 CA 1.411 10 residues pruned to eliminate duplicates Z: 18 24.280 2.005 0.863 0.850 0.941 0.647 CA 1.240 17 residues pruned to eliminate duplicates Z: 21 14.062 1.956 0.270 0.503 0.900 0.750 CB 1.403 6 residues pruned to eliminate duplicates Z: 40 18.429 1.879 0.361 0.523 0.897 0.590 CB 1.256 30 residues pruned to eliminate duplicates Z: 32 21.013 1.913 0.398 0.613 0.903 0.613 CB 1.404 32 residues pruned to eliminate duplicates Z: 17 22.959 2.009 0.678 0.873 0.938 0.688 CA 1.323 18 residues pruned to eliminate duplicates Z: 8 5.329 1.829 0.403 0.312 1.000 0.571 CB 0.967 Z: 18 10.694 1.852 0.521 0.563 0.941 0.647 CA 0.920 15 residues pruned to eliminate duplicates Z: 10 19.383 2.061 0.470 0.881 1.000 0.889 CA 1.545 10 residues pruned to eliminate duplicates Z: 15 14.847 1.869 0.256 0.884 1.000 0.714 CB 1.221 15 residues pruned to eliminate duplicates Z: 13 17.972 1.839 0.802 0.845 0.917 0.583 CA 1.270 13 residues pruned to eliminate duplicates Z: 10 11.710 1.838 0.333 0.698 1.000 0.778 CB 1.330 Z: 16 6.784 1.980 0.176 0.362 0.800 0.533 CB 1.091 16 residues pruned to eliminate duplicates Z: 25 12.890 1.809 0.300 0.451 0.917 0.583 CB 1.284 25 residues pruned to eliminate duplicates Z: 17 7.160 1.600 0.385 0.420 0.750 0.562 CB 1.170 Z: 10 3.744 1.570 -0.091 0.582 0.778 0.556 CB 1.038 10 residues pruned to eliminate duplicates Z: 13 8.296 1.714 0.531 0.491 0.833 0.583 CB 1.106 13 residues pruned to eliminate duplicates Z: 19 12.981 1.963 0.383 0.417 0.944 0.556 CA 1.301 17 residues pruned to eliminate duplicates Z: 17 28.497 2.095 0.693 0.857 1.000 0.750 CB 1.480 18 residues pruned to eliminate duplicates Z: 24 14.647 1.864 0.435 0.472 0.913 0.826 CB 1.287 24 residues pruned to eliminate duplicates Z: 11 11.573 1.945 0.589 0.835 0.700 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 9 9.712 2.183 0.259 0.830 0.750 0.625 CA 1.253 9 residues pruned to eliminate duplicates Z: 15 20.287 1.702 0.892 0.911 1.000 0.643 CB 1.193 14 residues pruned to eliminate duplicates Z: 17 17.730 2.094 0.423 0.611 0.938 0.625 CB 1.428 11 residues pruned to eliminate duplicates Z: 15 16.680 1.876 0.476 0.861 0.929 0.714 CB 1.274 19 residues pruned to eliminate duplicates Z: 17 28.209 2.082 0.613 0.844 1.000 0.750 CB 1.563 17 residues pruned to eliminate duplicates Z: 9 8.340 2.090 0.015 0.826 0.750 0.750 CA 1.398 9 residues pruned to eliminate duplicates Z: 39 19.615 1.886 0.535 0.533 0.842 0.579 CB 1.263 36 residues pruned to eliminate duplicates Z: 7 11.392 2.069 0.475 0.882 1.000 0.667 CB 1.103 7 residues pruned to eliminate duplicates Z: 8 6.915 1.825 0.401 0.477 0.714 0.571 N 1.465 8 residues pruned to eliminate duplicates Z: 26 29.604 1.948 0.569 0.915 1.000 0.920 CB 1.369 26 residues pruned to eliminate duplicates Z: 6 5.651 1.835 0.128 0.632 1.000 0.400 CB 1.079 Z: 10 6.440 1.621 0.004 0.716 1.000 0.556 CB 1.084 Z: 14 17.993 2.073 0.839 0.783 0.769 0.385 CB 1.326 14 residues pruned to eliminate duplicates Z: 6 5.189 1.849 0.311 0.357 0.800 0.400 CA 1.396 6 residues pruned to eliminate duplicates Z: 9 11.180 2.022 0.331 0.861 1.000 0.750 CA 1.079 9 residues pruned to eliminate duplicates Z: 7 4.907 1.411 0.991 0.245 0.833 0.500 C 1.148 Z: 10 16.414 2.189 0.367 0.875 1.000 0.667 CA 1.329 10 residues pruned to eliminate duplicates Z: 12 13.181 1.940 0.463 0.768 0.909 0.636 CA 1.215 12 residues pruned to eliminate duplicates Z: 8 5.441 1.626 0.262 0.422 0.857 0.429 CA 1.268 6 residues pruned to eliminate duplicates Z: 15 17.147 2.011 0.516 0.857 1.000 0.929 CA 1.108 15 residues pruned to eliminate duplicates Z: 14 14.625 1.868 0.398 0.896 1.000 0.692 CB 1.112 14 residues pruned to eliminate duplicates Z: 17 22.365 2.222 0.616 0.615 0.812 0.625 CB 1.717 16 residues pruned to eliminate duplicates Z: 10 14.759 1.810 0.584 0.828 1.000 0.556 N 1.293 10 residues pruned to eliminate duplicates Z: 20 16.001 2.092 0.262 0.488 0.842 0.526 CA 1.671 20 residues pruned to eliminate duplicates Z: 37 19.193 1.882 0.337 0.536 0.917 0.722 CB 1.338 41 residues pruned to eliminate duplicates Z: 13 15.719 1.855 0.604 0.820 0.917 0.667 CA 1.261 13 residues pruned to eliminate duplicates Z: 13 14.708 1.894 0.713 0.770 0.833 0.667 CA 1.236 13 residues pruned to eliminate duplicates Z: 17 14.219 2.024 0.551 0.528 0.875 0.438 CA 1.259 17 residues pruned to eliminate duplicates Z: 18 20.229 1.776 0.773 0.812 1.000 0.529 CB 1.187 15 residues pruned to eliminate duplicates Z: 30 26.442 1.804 0.584 0.858 0.931 0.655 CB 1.359 30 residues pruned to eliminate duplicates Z: 16 27.217 1.983 1.113 0.854 0.867 0.467 CB 1.428 16 residues pruned to eliminate duplicates Z: 8 6.780 1.690 0.172 0.559 0.857 0.571 CB 1.426 8 residues pruned to eliminate duplicates Z: 16 23.298 1.885 0.824 0.882 1.000 0.733 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 4.830 2.130 -0.331 0.862 1.000 0.800 CA 1.113 Z: 16 22.879 2.112 0.723 0.841 0.867 0.600 CB 1.397 16 residues pruned to eliminate duplicates Z: 7 4.119 1.966 0.222 0.774 0.833 0.500 CB 0.660 7 residues pruned to eliminate duplicates Z: 23 12.975 1.894 0.472 0.402 0.864 0.500 CA 1.274 23 residues pruned to eliminate duplicates Z: 18 18.508 1.971 0.443 0.827 1.000 0.765 CA 1.190 18 residues pruned to eliminate duplicates Z: 13 16.648 1.889 0.690 0.833 0.917 0.667 CA 1.233 13 residues pruned to eliminate duplicates Z: 12 7.772 1.772 -0.056 0.755 1.000 0.636 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 7.863 1.740 0.242 0.715 1.000 0.400 O 1.339 6 residues pruned to eliminate duplicates Z: 10 10.130 1.839 0.531 0.785 0.889 0.444 CB 1.050 10 residues pruned to eliminate duplicates Z: 7 7.697 1.736 0.225 0.697 1.000 0.833 N 1.234 Z: 16 19.494 1.908 1.095 0.847 0.867 0.400 CA 1.079 14 residues pruned to eliminate duplicates Z: 17 15.434 1.915 0.265 0.849 0.938 0.812 CA 1.259 17 residues pruned to eliminate duplicates Z: 9 6.716 1.712 0.306 0.547 1.000 0.250 CB 1.014 9 residues pruned to eliminate duplicates Z: 21 11.265 1.910 0.021 0.481 0.900 0.600 CB 1.464 21 residues pruned to eliminate duplicates Z: 14 23.514 2.029 0.650 0.890 1.000 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 18 22.658 1.969 0.624 0.877 1.000 0.824 CA 1.248 19 residues pruned to eliminate duplicates Z: 8 9.209 1.746 0.565 0.668 0.857 0.429 CB 1.272 7 residues pruned to eliminate duplicates Z: 9 5.079 1.565 0.617 0.405 0.750 0.375 CB 1.045 Z: 24 11.201 1.795 0.416 0.347 0.870 0.739 CB 1.247 24 residues pruned to eliminate duplicates Z: 10 4.352 2.034 -0.148 0.331 0.778 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 6.974 1.664 0.333 0.503 0.800 0.600 CB 1.239 11 residues pruned to eliminate duplicates Z: 25 24.645 1.899 0.375 0.919 1.000 0.875 CA 1.357 25 residues pruned to eliminate duplicates Z: 15 14.777 1.897 0.502 0.879 1.000 0.929 CA 1.005 15 residues pruned to eliminate duplicates Z: 9 3.238 1.665 -0.196 0.613 0.875 0.625 CB 0.878 9 residues pruned to eliminate duplicates Z: 17 10.004 2.024 0.264 0.357 0.938 0.500 CA 1.216 17 residues pruned to eliminate duplicates Z: 17 22.910 2.055 0.590 0.871 1.000 0.875 CA 1.279 17 residues pruned to eliminate duplicates Z: 7 5.527 1.528 0.171 0.770 0.833 0.833 C 1.191 7 residues pruned to eliminate duplicates Z: 7 7.026 1.579 1.190 0.775 1.000 0.667 CB 0.650 Z: 8 3.202 1.703 -0.115 0.657 1.000 0.714 CB 0.694 Z: 13 13.597 2.022 0.597 0.687 0.750 0.583 CA 1.366 13 residues pruned to eliminate duplicates Z: 6 2.464 1.659 -0.052 0.456 0.800 0.400 CB 0.916 Z: 16 19.625 2.066 0.534 0.860 1.000 0.867 CA 1.175 16 residues pruned to eliminate duplicates Z: 15 13.999 1.935 0.471 0.551 1.000 0.786 CA 1.251 15 residues pruned to eliminate duplicates Z: 8 14.929 2.164 0.398 0.851 1.000 0.571 CA 1.381 18 residues pruned to eliminate duplicates Z: 11 20.637 1.961 0.866 0.858 1.000 0.800 CA 1.313 11 residues pruned to eliminate duplicates Z: 13 10.898 1.895 -0.022 0.916 1.000 0.750 CB 1.198 13 residues pruned to eliminate duplicates Z: 16 16.136 1.849 0.450 0.887 1.000 0.800 CA 1.121 16 residues pruned to eliminate duplicates Z: 20 20.218 1.913 0.456 0.624 1.000 0.579 CB 1.482 20 residues pruned to eliminate duplicates Z: 15 19.732 1.867 0.659 0.885 1.000 0.643 CA 1.229 15 residues pruned to eliminate duplicates Z: 19 20.129 1.761 0.733 0.873 0.889 0.611 CB 1.274 18 residues pruned to eliminate duplicates Z: 18 17.331 1.715 0.635 0.896 0.941 0.588 CB 1.141 18 residues pruned to eliminate duplicates Z: 17 18.862 2.025 0.135 0.907 0.938 0.875 CA 1.556 17 residues pruned to eliminate duplicates Z: 8 5.619 1.772 -0.152 0.679 0.857 0.714 CB 1.398 Z: 15 8.417 1.712 0.507 0.407 0.714 0.500 CB 1.346 15 residues pruned to eliminate duplicates Z: 19 14.986 1.846 0.505 0.603 0.833 0.667 N 1.383 19 residues pruned to eliminate duplicates Z: 16 18.550 1.719 0.887 0.926 0.933 0.533 CB 1.109 16 residues pruned to eliminate duplicates Z: 11 8.968 1.735 0.198 0.808 0.900 0.700 CB 1.159 11 residues pruned to eliminate duplicates Z: 11 8.221 1.772 0.688 0.813 0.900 0.700 CB 0.735 11 residues pruned to eliminate duplicates Z: 6 6.269 1.615 0.303 0.827 1.000 0.800 CA 1.004 Z: 21 29.288 2.007 0.723 0.901 0.950 0.550 CB 1.423 21 residues pruned to eliminate duplicates Z: 19 26.438 2.018 0.795 0.915 1.000 0.611 CB 1.216 19 residues pruned to eliminate duplicates Z: 15 19.268 1.883 0.720 0.901 0.857 0.500 CA 1.323 15 residues pruned to eliminate duplicates Z: 10 15.707 1.980 0.731 0.872 1.000 1.000 CA 1.113 10 residues pruned to eliminate duplicates Z: 11 13.379 1.786 0.710 0.787 1.000 0.700 CA 1.077 11 residues pruned to eliminate duplicates Z: 7 4.183 1.667 -0.058 0.653 0.833 0.667 CB 1.132 Z: 6 5.084 1.717 0.200 0.643 0.800 0.800 CB 1.206 Z: 15 7.718 1.857 0.257 0.352 0.786 0.429 CB 1.321 15 residues pruned to eliminate duplicates Z: 8 5.522 1.823 0.133 0.412 0.857 0.429 N 1.293 Z: 10 9.471 2.042 0.304 0.756 0.889 0.778 CB 1.062 8 residues pruned to eliminate duplicates Z: 13 26.209 2.053 0.792 0.921 1.000 0.583 CA 1.448 25 residues pruned to eliminate duplicates Z: 7 4.900 1.784 0.363 0.449 0.833 0.500 CA 1.040 6 1.084 1.282 0.097 0.341 0.600 0.200 O 0.683 ? Z: 7 11.116 1.872 0.491 0.772 0.833 0.667 CB 1.533 7 residues pruned to eliminate duplicates Z: 6 10.843 1.861 0.488 0.784 1.000 0.800 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 5.043 1.736 0.817 0.287 0.714 0.429 CB 1.076 Z: 6 3.964 1.775 0.341 0.580 0.800 0.600 CB 0.862 Z: 8 6.159 1.985 0.206 0.875 0.857 0.857 CB 0.825 8 residues pruned to eliminate duplicates Z: 15 15.496 1.809 0.521 0.788 0.929 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 6 2.727 1.299 0.802 0.749 1.000 0.800 N 0.417 Z: 14 16.707 1.873 0.636 0.901 0.923 0.692 CB 1.169 14 residues pruned to eliminate duplicates Z: 8 13.215 1.656 0.734 0.890 1.000 1.000 CA 1.252 6 residues pruned to eliminate duplicates Z: 16 11.979 2.022 0.460 0.447 1.000 0.600 CA 1.107 16 residues pruned to eliminate duplicates Z: 9 6.074 1.643 0.470 0.550 0.875 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 8 5.615 1.685 0.683 0.801 1.000 0.857 CA 0.575 8 residues pruned to eliminate duplicates Z: 10 8.904 1.765 0.559 0.436 0.778 0.444 CB 1.481 Z: 13 7.702 1.687 0.045 0.652 0.917 0.750 CB 1.194 11 residues pruned to eliminate duplicates Z: 15 15.422 1.846 0.464 0.845 0.929 0.643 CB 1.221 15 residues pruned to eliminate duplicates Z: 9 7.320 1.481 0.370 0.793 0.875 0.750 CB 1.128 8 residues pruned to eliminate duplicates Z: 14 15.629 1.736 0.597 0.752 1.000 0.615 CA 1.249 13 residues pruned to eliminate duplicates Z: 9 16.468 1.916 0.849 0.724 1.000 0.625 CA 1.342 9 residues pruned to eliminate duplicates Z: 14 18.420 1.897 0.574 0.870 1.000 0.923 CB 1.249 14 residues pruned to eliminate duplicates Z: 15 8.338 1.533 0.612 0.461 0.857 0.643 CB 1.094 17 residues pruned to eliminate duplicates Z: 16 6.825 1.501 0.466 0.381 0.800 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 10 4.168 1.594 0.545 0.241 0.778 0.333 CB 0.979 10 residues pruned to eliminate duplicates Z: 15 29.222 2.046 0.990 0.900 1.000 0.643 CB 1.370 15 residues pruned to eliminate duplicates Z: 16 16.528 2.046 0.734 0.834 0.733 0.467 CB 1.229 16 residues pruned to eliminate duplicates Z: 15 6.639 1.542 0.513 0.389 0.786 0.429 CB 1.089 9 residues pruned to eliminate duplicates Z: 9 6.642 1.988 0.291 0.458 0.750 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 13 17.404 1.863 0.474 0.807 1.000 0.583 CA 1.399 13 residues pruned to eliminate duplicates Z: 6 3.647 1.405 0.405 0.445 0.800 0.400 N 1.092 Z: 8 9.336 1.886 0.807 0.573 0.857 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 10 11.874 1.868 0.510 0.578 0.889 0.556 CB 1.465 9 residues pruned to eliminate duplicates Z: 6 4.285 1.471 0.772 0.520 1.000 0.400 CB 0.721 Z: 16 15.741 1.974 0.483 0.853 0.933 0.800 CA 1.099 16 residues pruned to eliminate duplicates Z: 18 11.906 1.834 0.403 0.504 0.882 0.706 CB 1.267 18 residues pruned to eliminate duplicates Z: 11 10.884 1.868 0.607 0.761 0.800 0.500 CA 1.137 11 residues pruned to eliminate duplicates Z: 6 12.837 1.835 0.591 0.876 1.000 1.000 CB 1.429 Z: 8 3.658 1.549 -0.296 0.591 1.000 0.714 CB 1.163 Z: 8 7.952 1.595 0.210 0.694 1.000 0.571 CA 1.305 Z: 6 7.203 1.556 0.514 0.651 1.000 0.800 CB 1.188 Z: 38 31.525 1.905 0.423 0.901 0.973 0.703 CA 1.402 38 residues pruned to eliminate duplicates Z: 19 14.298 1.831 0.502 0.633 0.944 0.444 CB 1.145 19 residues pruned to eliminate duplicates Z: 12 18.709 2.006 0.598 0.896 0.909 0.455 CB 1.387 12 residues pruned to eliminate duplicates Z: 6 4.109 1.774 0.998 0.463 0.600 0.400 CB 0.897 6 residues pruned to eliminate duplicates Z: 7 6.630 1.359 1.079 0.394 1.000 1.000 O 1.072 Z: 6 4.116 1.722 -0.062 0.628 0.800 0.600 O 1.264 Z: 9 5.106 1.698 -0.023 0.671 1.000 0.875 CB 0.930 8 residues pruned to eliminate duplicates Z: 6 6.377 1.695 0.287 0.552 1.000 0.600 CB 1.242 6 residues pruned to eliminate duplicates 6 1.892 1.219 0.439 0.713 0.600 0.400 CA 0.663 ? Z: 6 3.046 1.452 0.421 0.292 0.800 0.600 CB 1.042 Z: 11 3.376 1.480 0.016 0.508 0.700 0.700 CB 1.007 Z: 7 5.545 2.234 -0.205 0.627 0.833 0.667 CA 1.357 7 residues pruned to eliminate duplicates Z: 13 10.499 1.720 0.652 0.745 0.917 0.500 CA 0.935 12 residues pruned to eliminate duplicates Z: 28 26.062 1.896 0.683 0.785 1.000 0.741 CA 1.224 28 residues pruned to eliminate duplicates Z: 8 3.063 1.405 0.515 0.373 0.857 0.571 CB 0.727 Z: 6 6.485 1.763 0.194 0.825 0.800 0.600 CB 1.301 6 residues pruned to eliminate duplicates Z: 9 8.791 1.699 0.261 0.779 0.875 0.500 CB 1.296 6 residues pruned to eliminate duplicates Z: 23 18.371 1.963 0.457 0.674 0.955 0.682 CA 1.222 18 residues pruned to eliminate duplicates Z: 28 23.853 2.004 0.566 0.585 0.815 0.630 CB 1.655 28 residues pruned to eliminate duplicates 6 0.857 1.298 0.203 0.446 0.800 0.200 CB 0.324 ? Z: 10 5.290 1.364 0.668 0.400 1.000 0.667 CA 0.861 Z: 16 3.868 1.368 0.607 0.281 0.800 0.333 CB 0.727 Z: 6 2.751 1.612 0.049 0.493 0.800 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 4.547 1.340 0.520 0.877 1.000 0.857 N 0.613 8 residues pruned to eliminate duplicates Z: 7 7.501 1.701 0.402 0.537 1.000 0.667 CB 1.238 6 residues pruned to eliminate duplicates Z: 6 10.034 1.963 0.688 0.825 1.000 0.800 CA 1.022 6 residues pruned to eliminate duplicates Z: 6 5.119 1.526 0.348 0.402 1.000 0.400 CB 1.233 Z: 8 6.236 1.759 0.172 0.482 1.000 0.571 O 1.164 Z: 11 8.542 1.487 0.542 0.876 0.900 0.800 CA 0.951 Z: 8 9.902 1.794 0.590 0.632 1.000 0.286 CA 1.159 8 residues pruned to eliminate duplicates Z: 6 9.183 1.502 0.954 0.813 1.000 0.800 CB 1.066 Z: 18 13.923 1.703 0.439 0.824 0.941 0.706 CB 1.106 18 residues pruned to eliminate duplicates Z: 8 2.314 1.302 0.713 0.251 0.571 0.286 N 0.914 Z: 7 4.303 1.805 0.231 0.401 0.667 0.333 CB 1.316 7 residues pruned to eliminate duplicates Z: 15 12.398 1.851 0.522 0.529 0.929 0.643 CA 1.230 15 residues pruned to eliminate duplicates Z: 6 3.985 1.673 0.196 0.571 0.800 0.600 N 1.040 Z: 9 12.041 1.712 0.885 0.846 0.875 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 16 21.186 1.907 0.606 0.916 1.000 0.733 CA 1.261 16 residues pruned to eliminate duplicates Z: 6 3.821 1.622 0.378 0.473 1.000 0.400 CA 0.785 Z: 11 10.547 1.763 0.332 0.593 0.900 0.700 N 1.443 16 residues pruned to eliminate duplicates Z: 6 3.707 1.679 0.182 0.538 0.800 0.400 N 1.006 6 residues pruned to eliminate duplicates Z: 9 6.733 1.853 -0.266 0.771 1.000 0.500 CB 1.377 6 residues pruned to eliminate duplicates Z: 21 17.120 1.858 0.381 0.580 0.950 0.600 CB 1.454 21 residues pruned to eliminate duplicates Z: 9 4.497 1.636 0.090 0.355 0.750 0.375 CB 1.390 Z: 16 17.228 2.099 0.527 0.628 0.867 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 8 10.158 1.746 0.637 0.795 1.000 0.714 CB 1.038 11 residues pruned to eliminate duplicates Z: 6 2.886 1.267 0.094 0.485 1.000 0.800 CA 0.945 6 0.925 1.636 0.596 0.100 0.600 0.400 CB 0.440 ? Z: 16 17.256 1.953 0.858 0.860 0.933 0.667 CA 0.967 16 residues pruned to eliminate duplicates Z: 9 6.688 1.738 0.378 0.450 0.875 0.500 CB 1.187 6 residues pruned to eliminate duplicates Z: 7 3.668 1.409 0.345 0.491 0.833 0.667 CA 0.957 Z: 7 4.499 1.445 0.324 0.539 0.833 0.333 N 1.108 Z: 18 27.541 2.007 1.022 0.885 0.941 0.706 CA 1.263 18 residues pruned to eliminate duplicates Z: 7 5.179 1.320 0.499 0.556 1.000 0.500 CA 1.013 Z: 7 5.854 1.895 0.881 0.560 0.667 0.500 CB 0.949 7 residues pruned to eliminate duplicates Z: 8 3.031 1.603 -0.007 0.431 0.714 0.429 CA 1.081 Z: 8 2.478 1.608 0.382 0.269 0.571 0.429 CA 0.959 8 residues pruned to eliminate duplicates 6 0.660 0.869 0.487 0.483 0.600 0.600 CB 0.387 ? Z: 8 2.958 1.577 0.005 0.451 0.714 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 8 3.486 1.685 0.030 0.612 0.714 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 7 12.025 1.925 0.983 0.613 0.833 0.833 N 1.387 7 residues pruned to eliminate duplicates Z: 12 14.418 1.746 0.425 0.788 1.000 0.909 CA 1.356 8 residues pruned to eliminate duplicates Z: 8 11.429 1.908 0.632 0.802 1.000 0.714 CA 1.065 8 residues pruned to eliminate duplicates Z: 10 4.779 1.690 -0.201 0.746 0.889 0.889 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 4.824 1.325 0.919 0.499 0.833 0.333 N 0.930 Z: 6 2.440 1.253 0.247 0.713 1.000 0.800 CA 0.576 Z: 7 5.626 1.570 0.388 0.565 0.833 0.667 CA 1.188 7 residues pruned to eliminate duplicates Z: 8 3.115 1.490 0.248 0.269 0.857 0.714 CB 0.961 8 residues pruned to eliminate duplicates Z: 8 4.154 1.669 0.660 0.230 0.857 0.571 CB 0.906 Z: 14 9.233 1.683 0.363 0.860 1.000 0.769 CA 0.820 14 residues pruned to eliminate duplicates Z: 7 5.889 1.533 0.212 0.833 1.000 0.833 CB 0.971 7 residues pruned to eliminate duplicates Z: 12 6.110 1.637 0.071 0.501 0.909 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 6 3.474 1.427 0.236 0.516 0.800 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 6 3.549 1.462 0.134 0.628 0.800 0.600 CA 1.061 Z: 10 5.124 1.617 0.432 0.513 0.889 0.667 CB 0.820 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.872 1.473 0.646 0.479 0.800 0.400 CA 0.677 6 residues pruned to eliminate duplicates Z: 8 5.192 1.613 0.252 0.405 1.000 0.429 CA 1.074 7 residues pruned to eliminate duplicates Z: 6 2.505 1.505 0.447 0.279 0.600 0.400 CA 1.101 5 residues pruned to eliminate duplicates Z: 6 6.259 1.699 0.707 0.293 0.800 0.600 CB 1.521 6 residues pruned to eliminate duplicates Z: 9 14.172 1.982 0.544 0.644 0.875 0.750 N 1.636 11 residues pruned to eliminate duplicates 6 1.249 1.085 0.820 0.207 0.800 0.600 N 0.500 ? 6 1.779 1.436 0.206 0.258 0.800 0.400 N 0.757 ? Z: 12 14.053 1.918 0.618 0.816 1.000 0.364 CA 1.038 12 residues pruned to eliminate duplicates Z: 13 13.109 1.912 0.798 0.788 0.833 0.583 CA 1.025 17 residues pruned to eliminate duplicates Z: 14 15.919 1.818 0.780 0.792 0.923 0.462 CA 1.144 13 residues pruned to eliminate duplicates Z: 12 14.750 1.950 0.905 0.834 0.818 0.545 CA 1.097 13 residues pruned to eliminate duplicates Z: 12 15.622 1.925 0.656 0.867 0.909 0.636 CA 1.188 12 residues pruned to eliminate duplicates Z: 20 9.782 1.613 0.788 0.516 0.737 0.474 CB 1.040 20 residues pruned to eliminate duplicates Z: 12 6.506 1.713 0.815 0.401 0.636 0.455 CA 1.101 10 residues pruned to eliminate duplicates Z: 15 11.948 1.743 0.815 0.837 0.857 0.500 CA 0.880 15 residues pruned to eliminate duplicates Z: 11 15.730 1.993 0.807 0.824 0.900 0.700 CA 1.159 13 residues pruned to eliminate duplicates Z: 14 17.237 1.847 0.928 0.845 1.000 0.538 CA 0.998 13 residues pruned to eliminate duplicates Z: 12 16.169 2.031 0.655 0.838 0.909 0.636 CA 1.193 13 residues pruned to eliminate duplicates Z: 9 12.929 1.644 0.739 0.880 1.000 0.875 CA 1.158 9 residues pruned to eliminate duplicates Z: 7 12.491 1.663 0.766 0.890 1.000 0.667 CA 1.249 7 residues pruned to eliminate duplicates Z: 8 5.849 1.572 0.481 0.490 0.857 0.000 CB 1.118 8 residues pruned to eliminate duplicates Z: 14 8.261 1.579 0.724 0.430 0.846 0.538 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 12.715 1.660 0.733 0.868 1.000 0.375 CA 1.142 9 residues pruned to eliminate duplicates Z: 9 10.800 1.614 0.924 0.740 1.000 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 12 7.162 1.544 0.738 0.465 0.727 0.364 CB 1.147 12 residues pruned to eliminate duplicates Z: 14 7.595 1.572 0.753 0.403 0.769 0.385 CB 1.101 14 residues pruned to eliminate duplicates Z: 10 10.277 1.644 0.855 0.538 0.889 0.444 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 9.080 1.673 0.718 0.301 1.000 0.600 CA 1.247 11 residues pruned to eliminate duplicates Z: 7 2.982 1.460 0.386 0.347 0.833 0.333 CB 0.852 Z: 7 4.789 1.579 0.245 0.530 1.000 1.000 CB 0.965 Z: 6 3.400 1.367 0.382 0.780 1.000 0.600 CB 0.628 Z: 7 5.621 1.449 0.154 0.715 1.000 0.167 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 4.142 1.466 0.027 0.814 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 6 2.740 1.390 0.265 0.361 0.800 0.200 CA 1.011 6 residues pruned to eliminate duplicates Z: 6 5.138 1.453 0.031 0.835 1.000 0.200 CA 1.149 6 residues pruned to eliminate duplicates Z: 7 6.874 1.547 0.305 0.680 1.000 0.500 N 1.178 7 residues pruned to eliminate duplicates Z: 10 6.016 1.505 0.444 0.690 0.778 0.222 CB 0.997 10 residues pruned to eliminate duplicates Z: 11 8.088 1.496 0.488 0.795 0.800 0.200 CA 1.109 11 residues pruned to eliminate duplicates Z: 7 6.848 1.511 0.976 0.725 0.833 0.333 CA 0.918 7 residues pruned to eliminate duplicates Z: 11 10.215 1.509 0.618 0.805 0.900 0.200 CA 1.127 11 residues pruned to eliminate duplicates Z: 7 6.200 1.586 0.677 0.371 0.833 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 20 14.714 1.979 0.552 0.421 0.895 0.474 CB 1.333 21 residues pruned to eliminate duplicates Z: 7 7.578 1.782 0.597 0.347 1.000 0.167 CA 1.283 7 residues pruned to eliminate duplicates Z: 19 15.255 1.981 0.421 0.474 0.944 0.500 CA 1.389 19 residues pruned to eliminate duplicates Z: 13 10.165 2.058 0.308 0.401 0.917 0.750 CA 1.320 13 residues pruned to eliminate duplicates Z: 24 15.741 1.895 0.564 0.400 0.957 0.478 CB 1.287 24 residues pruned to eliminate duplicates Z: 11 8.627 1.769 0.188 0.667 1.000 0.400 CA 1.113 11 residues pruned to eliminate duplicates Z: 19 12.052 2.037 0.381 0.410 0.889 0.500 CA 1.249 19 residues pruned to eliminate duplicates Z: 16 10.250 1.969 0.328 0.416 0.800 0.400 CB 1.380 16 residues pruned to eliminate duplicates Z: 18 10.682 2.008 0.301 0.410 0.882 0.412 CA 1.235 18 residues pruned to eliminate duplicates Z: 28 14.574 1.863 0.469 0.423 0.815 0.407 CA 1.362 21 residues pruned to eliminate duplicates Z: 10 9.430 1.629 0.609 0.832 1.000 0.889 CA 0.901 10 residues pruned to eliminate duplicates Z: 23 14.055 1.946 0.626 0.503 0.773 0.500 CA 1.222 23 residues pruned to eliminate duplicates Z: 20 15.256 2.009 0.478 0.525 0.895 0.526 CA 1.285 20 residues pruned to eliminate duplicates Z: 40 23.206 1.913 0.620 0.603 0.846 0.487 CA 1.285 49 residues pruned to eliminate duplicates Z: 13 9.697 1.743 0.375 0.758 0.917 0.417 CB 1.014 13 residues pruned to eliminate duplicates Z: 18 18.374 2.018 0.556 0.612 0.882 0.529 CB 1.446 18 residues pruned to eliminate duplicates Z: 7 6.676 1.611 0.866 0.733 1.000 0.333 CB 0.735 7 residues pruned to eliminate duplicates Z: 16 20.797 2.086 0.414 0.724 1.000 0.667 CA 1.487 16 residues pruned to eliminate duplicates Z: 17 18.905 2.022 0.489 0.679 0.938 0.750 CB 1.420 17 residues pruned to eliminate duplicates Z: 19 16.163 1.892 0.612 0.617 0.944 0.556 CB 1.184 19 residues pruned to eliminate duplicates Z: 17 21.833 2.015 0.573 0.693 1.000 0.812 CB 1.443 17 residues pruned to eliminate duplicates Z: 18 16.949 2.045 0.468 0.638 0.824 0.647 CB 1.462 18 residues pruned to eliminate duplicates Z: 17 20.015 2.020 0.455 0.663 1.000 0.688 CB 1.464 17 residues pruned to eliminate duplicates Z: 12 14.544 1.944 0.471 0.847 0.909 0.727 CA 1.252 12 residues pruned to eliminate duplicates Z: 20 14.302 1.950 0.565 0.608 0.789 0.579 CB 1.230 20 residues pruned to eliminate duplicates Z: 19 13.546 1.875 0.540 0.544 0.889 0.556 CB 1.192 19 residues pruned to eliminate duplicates Z: 14 18.935 2.061 0.585 0.708 1.000 0.538 CA 1.331 14 residues pruned to eliminate duplicates Z: 17 17.293 2.021 0.478 0.673 0.875 0.688 CB 1.410 17 residues pruned to eliminate duplicates Z: 18 19.100 2.020 0.563 0.638 0.882 0.647 CB 1.462 18 residues pruned to eliminate duplicates Z: 17 21.750 2.039 0.681 0.670 0.938 0.625 CB 1.446 17 residues pruned to eliminate duplicates Z: 28 22.624 1.917 0.447 0.625 1.000 0.704 CA 1.395 30 residues pruned to eliminate duplicates Z: 6 2.687 1.517 -0.037 0.194 1.000 0.400 CA 1.186 6 residues pruned to eliminate duplicates Z: 29 19.295 1.913 0.343 0.602 0.929 0.536 CA 1.387 28 residues pruned to eliminate duplicates Z: 7 4.129 1.404 0.442 0.393 0.833 0.167 CA 1.118 7 residues pruned to eliminate duplicates Z: 26 20.558 1.912 0.445 0.611 0.960 0.520 CA 1.395 26 residues pruned to eliminate duplicates Z: 36 22.403 1.945 0.536 0.542 0.914 0.543 CA 1.329 36 residues pruned to eliminate duplicates Z: 25 20.076 1.955 0.380 0.633 1.000 0.708 CA 1.340 25 residues pruned to eliminate duplicates Z: 37 19.035 1.864 0.390 0.525 0.944 0.639 CB 1.264 37 residues pruned to eliminate duplicates Z: 21 17.949 1.986 0.486 0.579 0.950 0.600 CA 1.328 21 residues pruned to eliminate duplicates Z: 20 16.137 1.973 0.475 0.640 0.895 0.684 CA 1.247 20 residues pruned to eliminate duplicates Z: 23 18.042 1.878 0.650 0.605 0.909 0.455 CA 1.235 23 residues pruned to eliminate duplicates Z: 40 22.322 1.947 0.380 0.611 0.923 0.538 CB 1.298 35 residues pruned to eliminate duplicates Z: 14 16.789 1.895 0.720 0.864 1.000 0.538 CA 1.047 14 residues pruned to eliminate duplicates Z: 27 19.127 1.886 0.651 0.586 0.962 0.538 CB 1.154 27 residues pruned to eliminate duplicates Z: 36 20.791 1.908 0.500 0.562 0.914 0.514 CA 1.264 36 residues pruned to eliminate duplicates Z: 26 19.846 1.945 0.451 0.638 0.880 0.480 CA 1.404 26 residues pruned to eliminate duplicates Z: 17 19.037 1.985 0.545 0.721 0.938 0.500 CA 1.356 17 residues pruned to eliminate duplicates Z: 12 6.359 1.771 0.353 0.622 1.000 0.636 CA 0.713 12 residues pruned to eliminate duplicates Z: 33 22.897 1.950 0.563 0.570 0.969 0.531 CB 1.281 36 residues pruned to eliminate duplicates Z: 15 19.941 1.920 0.867 0.885 1.000 0.643 CA 1.073 15 residues pruned to eliminate duplicates Z: 27 21.889 1.925 0.509 0.602 0.962 0.500 CB 1.395 27 residues pruned to eliminate duplicates Z: 19 18.536 1.946 0.573 0.632 1.000 0.500 CB 1.262 19 residues pruned to eliminate duplicates Z: 35 18.908 1.817 0.638 0.468 0.882 0.559 CB 1.276 35 residues pruned to eliminate duplicates Z: 22 18.283 1.908 0.630 0.653 1.000 0.524 CA 1.113 22 residues pruned to eliminate duplicates Z: 54 33.480 2.013 0.574 0.647 0.925 0.585 CA 1.369 59 residues pruned to eliminate duplicates Z: 8 10.062 2.312 -0.044 0.869 1.000 0.714 CA 1.257 8 residues pruned to eliminate duplicates Z: 34 20.476 1.928 0.484 0.507 0.939 0.455 CA 1.316 34 residues pruned to eliminate duplicates Z: 11 13.630 2.156 0.321 0.701 0.900 0.600 CA 1.401 11 residues pruned to eliminate duplicates Z: 42 26.563 1.981 0.434 0.633 0.951 0.610 CB 1.355 42 residues pruned to eliminate duplicates Z: 9 19.989 2.230 0.424 0.900 1.000 0.625 CA 1.590 9 residues pruned to eliminate duplicates Z: 9 16.167 2.324 0.312 0.784 1.000 0.875 CA 1.460 9 residues pruned to eliminate duplicates Z: 33 23.492 2.032 0.359 0.667 0.906 0.688 CA 1.422 33 residues pruned to eliminate duplicates Z: 13 13.215 2.071 0.334 0.594 0.917 0.583 CB 1.376 13 residues pruned to eliminate duplicates Z: 39 26.738 1.973 0.481 0.642 0.974 0.605 CB 1.335 39 residues pruned to eliminate duplicates Z: 12 14.535 2.121 0.382 0.648 0.818 0.545 CA 1.592 12 residues pruned to eliminate duplicates Z: 21 18.368 1.937 0.493 0.686 0.800 0.600 CB 1.496 21 residues pruned to eliminate duplicates Z: 61 34.965 1.998 0.449 0.671 0.950 0.683 CA 1.401 61 residues pruned to eliminate duplicates Z: 16 14.453 1.969 0.702 0.596 0.800 0.600 CB 1.270 16 residues pruned to eliminate duplicates Z: 51 26.723 1.990 0.454 0.612 0.900 0.560 CB 1.305 51 residues pruned to eliminate duplicates Z: 22 25.986 2.091 0.613 0.812 0.905 0.810 CA 1.416 22 residues pruned to eliminate duplicates Z: 15 17.379 1.976 0.657 0.664 0.857 0.643 CB 1.422 15 residues pruned to eliminate duplicates Z: 23 25.768 2.049 0.601 0.828 0.864 0.773 CB 1.460 23 residues pruned to eliminate duplicates Z: 16 26.525 2.044 0.645 0.854 0.933 0.800 CB 1.612 16 residues pruned to eliminate duplicates Z: 17 26.502 2.095 0.650 0.778 1.000 0.750 CA 1.500 17 residues pruned to eliminate duplicates Z: 21 20.365 2.024 0.336 0.768 0.950 0.600 CB 1.397 21 residues pruned to eliminate duplicates Z: 22 21.525 1.966 0.674 0.620 0.857 0.571 CA 1.487 22 residues pruned to eliminate duplicates Z: 12 17.365 2.207 0.422 0.664 0.818 0.818 CA 1.752 12 residues pruned to eliminate duplicates Z: 16 24.653 2.053 0.823 0.757 0.867 0.867 CA 1.561 16 residues pruned to eliminate duplicates Z: 18 22.651 2.084 0.735 0.779 0.882 0.529 CB 1.347 18 residues pruned to eliminate duplicates Z: 15 24.115 2.074 0.775 0.760 0.929 0.571 CB 1.496 15 residues pruned to eliminate duplicates Z: 23 14.177 1.839 0.948 0.506 0.773 0.455 CB 1.086 23 residues pruned to eliminate duplicates Z: 15 22.410 2.134 0.723 0.718 0.857 0.429 CB 1.561 15 residues pruned to eliminate duplicates Z: 15 22.913 2.008 0.914 0.711 0.857 0.429 CB 1.535 15 residues pruned to eliminate duplicates Z: 14 28.405 2.197 0.951 0.774 0.846 0.231 CB 1.704 14 residues pruned to eliminate duplicates Z: 15 20.047 1.924 1.013 0.582 0.857 0.429 N 1.492 15 residues pruned to eliminate duplicates Z: 22 18.974 1.861 0.825 0.723 0.905 0.381 CB 1.102 22 residues pruned to eliminate duplicates Z: 16 23.726 1.936 1.010 0.680 0.867 0.267 CB 1.539 16 residues pruned to eliminate duplicates Z: 16 12.636 1.911 0.802 0.537 0.667 0.333 CB 1.370 16 residues pruned to eliminate duplicates Z: 30 30.902 2.015 0.773 0.832 0.897 0.621 CB 1.345 30 residues pruned to eliminate duplicates Z: 36 37.609 2.001 0.837 0.841 0.943 0.657 CB 1.369 36 residues pruned to eliminate duplicates Z: 23 19.521 1.915 0.610 0.825 0.955 0.636 CA 1.068 23 residues pruned to eliminate duplicates Z: 19 22.121 1.959 0.710 0.909 1.000 0.833 CA 1.105 19 residues pruned to eliminate duplicates Z: 25 18.784 1.847 0.485 0.763 0.958 0.625 CA 1.155 25 residues pruned to eliminate duplicates Z: 17 26.640 2.052 0.638 0.901 1.000 0.688 CA 1.414 17 residues pruned to eliminate duplicates Z: 18 19.295 2.007 0.697 0.803 0.941 0.765 CA 1.121 18 residues pruned to eliminate duplicates Z: 19 23.180 1.984 0.650 0.877 1.000 0.611 CA 1.212 19 residues pruned to eliminate duplicates Z: 20 22.261 1.972 0.761 0.830 0.947 0.684 CA 1.168 20 residues pruned to eliminate duplicates Z: 15 26.084 2.037 0.911 0.853 1.000 0.857 CA 1.324 15 residues pruned to eliminate duplicates Z: 14 29.970 2.155 1.029 0.908 1.000 0.769 CA 1.351 14 residues pruned to eliminate duplicates Z: 18 27.213 2.031 0.898 0.825 1.000 0.647 CA 1.292 18 residues pruned to eliminate duplicates Z: 18 24.006 1.997 0.934 0.774 0.941 0.529 CA 1.257 18 residues pruned to eliminate duplicates Z: 16 26.994 2.098 0.845 0.814 0.933 0.733 CA 1.469 16 residues pruned to eliminate duplicates Z: 15 30.519 2.051 1.197 0.880 1.000 0.786 CA 1.312 15 residues pruned to eliminate duplicates Z: 18 20.140 1.942 0.866 0.704 0.824 0.471 N 1.360 18 residues pruned to eliminate duplicates Z: 18 27.941 2.021 1.125 0.804 0.941 0.412 CA 1.286 18 residues pruned to eliminate duplicates Z: 12 26.374 2.024 1.278 0.862 1.000 0.636 CA 1.266 12 residues pruned to eliminate duplicates Z: 17 36.385 2.045 1.269 0.892 1.000 0.562 CA 1.408 17 residues pruned to eliminate duplicates Z: 22 27.388 1.923 1.031 0.861 0.952 0.524 CA 1.181 22 residues pruned to eliminate duplicates Z: 22 13.900 1.878 0.526 0.401 0.905 0.619 CB 1.299 21 residues pruned to eliminate duplicates Z: 6 5.342 1.857 0.401 0.395 1.000 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 27 16.075 1.897 0.538 0.457 0.923 0.538 CB 1.223 27 residues pruned to eliminate duplicates Z: 38 17.992 1.876 0.359 0.512 0.838 0.568 CB 1.369 38 residues pruned to eliminate duplicates Z: 35 22.556 1.922 0.436 0.581 0.941 0.559 CB 1.377 37 residues pruned to eliminate duplicates Z: 6 3.408 1.560 0.686 0.349 1.000 1.000 CA 0.683 6 residues pruned to eliminate duplicates Z: 21 14.598 1.912 0.405 0.459 0.950 0.750 CB 1.333 21 residues pruned to eliminate duplicates Z: 38 16.982 1.796 0.351 0.515 0.838 0.595 CB 1.352 38 residues pruned to eliminate duplicates Z: 32 20.807 1.898 0.479 0.562 0.935 0.710 CB 1.341 32 residues pruned to eliminate duplicates Z: 34 22.571 1.923 0.388 0.583 0.939 0.697 CB 1.447 34 residues pruned to eliminate duplicates Z: 21 12.842 1.891 0.456 0.396 0.900 0.650 N 1.293 21 residues pruned to eliminate duplicates Z: 30 20.871 1.950 0.284 0.618 0.966 0.655 CB 1.433 30 residues pruned to eliminate duplicates Z: 23 19.882 2.043 0.513 0.534 0.909 0.682 CB 1.459 23 residues pruned to eliminate duplicates Z: 40 22.352 1.938 0.315 0.593 0.846 0.590 N 1.518 39 residues pruned to eliminate duplicates Z: 16 15.004 1.790 0.398 0.830 0.933 0.467 CB 1.247 16 residues pruned to eliminate duplicates Z: 46 21.374 1.806 0.326 0.549 0.933 0.622 N 1.359 46 residues pruned to eliminate duplicates Z: 48 19.782 1.830 0.408 0.475 0.872 0.553 CB 1.317 43 residues pruned to eliminate duplicates Z: 15 11.948 1.877 0.126 0.839 0.857 0.571 CB 1.317 15 residues pruned to eliminate duplicates Z: 39 17.477 1.870 0.275 0.523 0.895 0.579 CB 1.300 39 residues pruned to eliminate duplicates Z: 38 17.524 1.903 0.423 0.542 0.838 0.622 CB 1.219 38 residues pruned to eliminate duplicates Z: 30 14.932 1.822 0.306 0.570 0.793 0.448 CB 1.373 30 residues pruned to eliminate duplicates Z: 32 21.451 1.887 0.461 0.603 1.000 0.710 CB 1.267 32 residues pruned to eliminate duplicates Z: 40 19.099 1.886 0.393 0.503 0.923 0.615 CB 1.258 40 residues pruned to eliminate duplicates Z: 19 10.274 1.816 0.220 0.635 0.778 0.500 CB 1.238 19 residues pruned to eliminate duplicates Z: 32 25.172 1.967 0.444 0.606 1.000 0.677 CB 1.439 38 residues pruned to eliminate duplicates Z: 14 15.918 1.896 0.373 0.886 0.923 0.692 CB 1.326 14 residues pruned to eliminate duplicates Z: 37 19.372 1.913 0.386 0.526 0.917 0.639 CB 1.294 37 residues pruned to eliminate duplicates Z: 40 24.316 1.958 0.339 0.622 0.923 0.590 CB 1.435 40 residues pruned to eliminate duplicates Z: 45 23.546 1.883 0.413 0.552 0.932 0.705 CB 1.360 42 residues pruned to eliminate duplicates Z: 9 10.006 1.936 0.201 0.562 1.000 0.500 CA 1.432 9 residues pruned to eliminate duplicates Z: 40 24.119 1.935 0.457 0.590 0.897 0.615 CB 1.400 40 residues pruned to eliminate duplicates Z: 41 24.651 1.946 0.406 0.594 0.900 0.550 CB 1.447 41 residues pruned to eliminate duplicates Z: 10 9.954 1.956 0.435 0.606 0.667 0.444 CB 1.603 10 residues pruned to eliminate duplicates Z: 12 6.909 1.704 0.433 0.455 0.727 0.364 CA 1.228 12 residues pruned to eliminate duplicates Z: 13 9.519 1.796 0.413 0.449 0.833 0.500 CB 1.368 13 residues pruned to eliminate duplicates Z: 10 7.096 1.852 0.458 0.645 0.889 0.667 N 0.860 10 residues pruned to eliminate duplicates Z: 31 14.814 1.724 0.550 0.477 0.800 0.467 N 1.295 76 residues pruned to eliminate duplicates Z: 8 5.874 1.929 0.135 0.529 0.714 0.286 CB 1.380 8 residues pruned to eliminate duplicates Z: 10 5.577 1.838 0.035 0.471 0.778 0.556 CB 1.294 9 residues pruned to eliminate duplicates Z: 7 8.816 2.089 0.385 0.759 0.833 0.667 CB 1.186 7 residues pruned to eliminate duplicates Z: 8 8.394 2.043 0.147 0.629 0.857 0.571 CB 1.399 8 residues pruned to eliminate duplicates Z: 9 8.779 2.023 0.226 0.739 1.000 0.625 CB 1.010 9 residues pruned to eliminate duplicates Z: 8 9.988 2.030 0.173 0.866 1.000 0.857 CB 1.160 8 residues pruned to eliminate duplicates Z: 14 11.223 1.897 0.386 0.628 0.769 0.692 CA 1.365 12 residues pruned to eliminate duplicates Z: 16 12.407 1.691 0.467 0.774 0.933 0.733 CB 1.086 14 residues pruned to eliminate duplicates Z: 9 10.580 2.058 0.261 0.796 1.000 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 10 5.326 1.601 0.459 0.437 0.778 0.444 CA 1.042 10 residues pruned to eliminate duplicates Z: 13 10.311 1.886 0.599 0.630 0.917 0.583 CB 0.953 12 residues pruned to eliminate duplicates Z: 6 4.501 1.723 -0.031 0.506 1.000 0.800 CB 1.199 6 residues pruned to eliminate duplicates Z: 13 4.955 1.574 0.492 0.277 0.833 0.250 CB 0.940 8 residues pruned to eliminate duplicates Z: 20 12.839 1.802 0.381 0.682 0.842 0.474 CB 1.189 20 residues pruned to eliminate duplicates Z: 17 10.186 1.882 0.090 0.615 0.812 0.500 CB 1.370 17 residues pruned to eliminate duplicates Z: 14 9.715 1.813 0.302 0.584 0.846 0.462 CA 1.245 14 residues pruned to eliminate duplicates Z: 17 10.960 1.662 0.498 0.586 0.812 0.500 CB 1.247 17 residues pruned to eliminate duplicates Z: 15 18.533 1.854 0.626 0.842 1.000 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 19 12.497 1.812 0.517 0.666 0.722 0.444 CB 1.273 19 residues pruned to eliminate duplicates Z: 26 14.692 1.731 0.563 0.588 0.760 0.520 CB 1.314 26 residues pruned to eliminate duplicates Z: 21 17.409 1.815 0.533 0.634 0.900 0.550 CB 1.371 21 residues pruned to eliminate duplicates Z: 23 14.491 1.734 0.596 0.639 0.773 0.455 CB 1.269 23 residues pruned to eliminate duplicates Z: 21 15.890 1.747 0.511 0.689 0.850 0.350 CB 1.332 21 residues pruned to eliminate duplicates Z: 19 12.233 1.770 0.415 0.565 0.778 0.611 CA 1.390 19 residues pruned to eliminate duplicates Z: 11 19.096 1.977 0.684 0.885 1.000 0.800 CB 1.310 11 residues pruned to eliminate duplicates Z: 22 17.144 1.804 0.686 0.687 0.810 0.571 CB 1.281 22 residues pruned to eliminate duplicates Z: 20 14.581 1.696 0.810 0.664 0.947 0.368 CB 0.988 20 residues pruned to eliminate duplicates Z: 21 14.468 1.796 0.554 0.681 0.800 0.400 CB 1.227 21 residues pruned to eliminate duplicates Z: 22 17.983 1.845 0.647 0.656 0.857 0.429 CB 1.303 22 residues pruned to eliminate duplicates Z: 6 4.675 1.387 1.209 0.326 0.800 0.200 N 1.033 Z: 19 25.887 1.789 0.935 0.827 1.000 0.389 CB 1.329 30 residues pruned to eliminate duplicates Z: 9 6.702 1.812 0.327 0.568 0.875 0.625 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 8.719 1.828 0.278 0.720 1.000 0.750 CB 1.082 10 residues pruned to eliminate duplicates Z: 7 4.272 1.839 0.159 0.548 0.667 0.167 CB 1.172 7 residues pruned to eliminate duplicates Z: 22 16.632 1.864 0.666 0.431 0.952 0.476 CB 1.318 11 residues pruned to eliminate duplicates Z: 8 10.047 1.859 0.402 0.734 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 13 6.880 1.755 0.551 0.445 0.750 0.417 N 1.029 13 residues pruned to eliminate duplicates Z: 11 6.779 1.792 0.487 0.501 0.900 0.400 CB 0.893 11 residues pruned to eliminate duplicates Z: 15 11.137 1.796 0.634 0.509 0.929 0.429 CB 1.082 15 residues pruned to eliminate duplicates Z: 6 2.263 1.500 0.476 0.321 0.800 0.400 CA 0.696 6 residues pruned to eliminate duplicates Z: 20 17.406 1.887 0.691 0.528 0.895 0.526 CA 1.361 20 residues pruned to eliminate duplicates Z: 9 5.866 1.786 0.438 0.250 0.875 0.625 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 8.849 1.912 0.744 0.415 0.778 0.556 CA 1.242 11 residues pruned to eliminate duplicates Z: 19 16.078 2.084 0.201 0.625 0.944 0.611 CB 1.424 19 residues pruned to eliminate duplicates Z: 24 26.210 2.188 0.637 0.625 0.870 0.522 CB 1.560 23 residues pruned to eliminate duplicates Z: 16 21.244 2.203 0.593 0.766 0.867 0.533 CB 1.425 16 residues pruned to eliminate duplicates Z: 26 25.973 2.162 0.397 0.595 0.960 0.520 CB 1.637 26 residues pruned to eliminate duplicates Z: 28 31.640 2.109 0.745 0.594 0.926 0.481 CB 1.633 25 residues pruned to eliminate duplicates Z: 11 23.573 2.142 0.889 0.829 0.900 0.400 CB 1.541 11 residues pruned to eliminate duplicates Z: 26 23.977 2.120 0.623 0.571 0.920 0.560 CA 1.415 26 residues pruned to eliminate duplicates Z: 27 31.244 2.187 0.653 0.594 0.923 0.462 CB 1.679 28 residues pruned to eliminate duplicates Z: 17 31.565 2.142 0.929 0.842 1.000 0.500 CB 1.424 19 residues pruned to eliminate duplicates Z: 8 15.078 2.074 0.659 0.745 1.000 0.714 CB 1.330 8 residues pruned to eliminate duplicates Z: 17 18.206 2.064 0.840 0.545 0.750 0.500 CB 1.530 16 residues pruned to eliminate duplicates Z: 18 27.880 2.084 0.838 0.846 1.000 0.647 CB 1.312 18 residues pruned to eliminate duplicates Z: 26 37.077 2.230 0.752 0.641 0.960 0.640 CB 1.734 26 residues pruned to eliminate duplicates Z: 18 26.074 2.079 0.689 0.823 0.941 0.647 CB 1.447 18 residues pruned to eliminate duplicates Z: 28 29.884 2.125 0.617 0.591 0.926 0.407 CB 1.656 28 residues pruned to eliminate duplicates Z: 27 33.032 2.197 0.696 0.615 0.923 0.423 CB 1.689 27 residues pruned to eliminate duplicates Z: 6 4.978 1.663 0.104 0.402 1.000 0.400 O 1.345 6 residues pruned to eliminate duplicates Z: 14 7.732 2.113 -0.075 0.496 0.846 0.692 CB 1.302 14 residues pruned to eliminate duplicates Z: 25 8.395 1.831 0.290 0.299 0.750 0.625 CB 1.211 15 residues pruned to eliminate duplicates Z: 6 3.928 1.723 0.233 0.400 1.000 0.600 CA 0.919 6 residues pruned to eliminate duplicates Z: 15 9.429 2.118 0.131 0.403 0.857 0.643 CB 1.359 25 residues pruned to eliminate duplicates 322 residues left after pruning, divided into chains as follows: A: 9 B: 18 C: 7 D: 7 E: 7 F: 11 G: 13 H: 11 I: 10 J: 12 K: 38 L: 82 M: 17 N: 20 O: 20 P: 26 Q: 14 CC for partial structure against native data = 23.28 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.495, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2885 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 564 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 44 37.923 1.940 0.599 0.890 0.977 0.698 CA 1.374 B: 50 37.865 1.932 0.642 0.841 0.918 0.673 CA 1.384 47 residues pruned to eliminate duplicates C: 25 29.391 1.936 0.680 0.877 0.917 0.583 CB 1.461 25 residues pruned to eliminate duplicates D: 8 16.979 2.323 0.303 0.886 1.000 0.571 CA 1.529 E: 13 16.923 1.947 0.450 0.818 0.917 0.583 CB 1.432 13 residues pruned to eliminate duplicates F: 25 27.448 1.884 0.780 0.879 0.958 0.625 CB 1.264 25 residues pruned to eliminate duplicates G: 10 17.287 2.146 0.752 0.824 0.778 0.667 CA 1.489 H: 15 10.454 1.846 0.338 0.494 0.857 0.571 N 1.328 I: 18 25.911 2.039 0.703 0.826 0.882 0.765 CB 1.547 18 residues pruned to eliminate duplicates J: 17 25.922 2.114 0.750 0.838 0.875 0.562 CB 1.496 10 residues pruned to eliminate duplicates K: 8 5.602 1.991 -0.080 0.391 1.000 0.714 CB 1.297 L: 16 17.607 1.873 0.376 0.898 1.000 0.867 CA 1.262 M: 11 5.442 1.790 0.137 0.339 0.800 0.400 CB 1.260 N: 13 7.497 1.629 0.393 0.674 0.833 0.667 CA 0.975 O: 15 16.187 1.937 0.448 0.842 1.000 0.857 CA 1.150 15 residues pruned to eliminate duplicates P: 30 26.826 1.852 0.425 0.913 0.966 0.793 CB 1.384 30 residues pruned to eliminate duplicates Q: 11 10.018 1.622 0.649 0.571 1.000 0.700 CB 1.106 R: 25 29.362 1.971 0.628 0.897 0.917 0.750 CA 1.459 25 residues pruned to eliminate duplicates S: 7 10.379 2.005 0.421 0.809 0.833 0.833 CB 1.364 T: 23 23.017 1.903 0.534 0.854 0.955 0.727 CB 1.301 23 residues pruned to eliminate duplicates U: 10 8.300 2.170 0.159 0.503 0.889 0.778 CB 1.235 3 residues pruned to eliminate duplicates V: 25 28.294 1.869 0.812 0.874 1.000 0.542 CB 1.241 25 residues pruned to eliminate duplicates W: 20 23.033 1.749 0.818 0.882 1.000 0.632 CA 1.202 X: 19 24.760 2.003 0.621 0.858 1.000 0.667 CA 1.324 18 residues pruned to eliminate duplicates Y: 15 20.778 2.168 0.399 0.844 0.929 0.786 CB 1.466 15 residues pruned to eliminate duplicates Z: 9 5.893 1.708 0.142 0.691 0.875 0.625 CB 1.025 9 residues pruned to eliminate duplicates Z: 6 6.980 1.826 0.202 0.430 1.000 0.600 CA 1.530 6 residues pruned to eliminate duplicates Z: 18 22.109 2.063 0.599 0.796 0.941 0.588 CB 1.332 18 residues pruned to eliminate duplicates Z: 15 20.764 1.901 0.656 0.933 1.000 0.857 CB 1.230 15 residues pruned to eliminate duplicates Z: 21 12.229 1.909 0.450 0.366 0.900 0.550 CA 1.267 Z: 8 8.103 1.859 0.299 0.746 0.857 0.714 CB 1.187 Z: 18 26.935 2.152 0.633 0.761 0.941 0.765 CB 1.566 18 residues pruned to eliminate duplicates Z: 7 6.303 1.858 0.063 0.487 1.000 0.500 CB 1.321 8 residues pruned to eliminate duplicates Z: 48 43.711 1.985 0.741 0.891 0.957 0.702 CA 1.385 48 residues pruned to eliminate duplicates Z: 26 25.737 1.920 0.830 0.816 0.840 0.560 CA 1.325 26 residues pruned to eliminate duplicates Z: 23 12.949 1.767 0.492 0.445 0.864 0.545 CB 1.283 Z: 11 15.698 1.927 1.069 0.805 0.900 0.300 CA 1.060 11 residues pruned to eliminate duplicates Z: 41 34.771 1.923 0.460 0.900 1.000 0.775 CB 1.399 41 residues pruned to eliminate duplicates Z: 17 21.120 2.031 0.724 0.875 0.938 0.625 CA 1.170 17 residues pruned to eliminate duplicates Z: 18 25.317 2.001 0.748 0.899 1.000 0.824 CA 1.254 18 residues pruned to eliminate duplicates Z: 10 6.908 1.781 0.193 0.415 1.000 0.556 CB 1.184 13 residues pruned to eliminate duplicates Z: 9 9.854 1.936 0.709 0.499 0.750 0.500 CB 1.405 Z: 11 9.251 1.849 0.527 0.427 0.800 0.400 CA 1.397 11 residues pruned to eliminate duplicates Z: 10 14.315 2.089 0.209 0.904 1.000 1.000 CA 1.346 Z: 45 34.301 1.965 0.547 0.871 1.000 0.727 CA 1.240 45 residues pruned to eliminate duplicates Z: 14 26.851 1.964 0.817 0.847 0.923 0.615 N 1.679 14 residues pruned to eliminate duplicates Z: 23 28.746 1.990 0.708 0.898 1.000 0.727 CB 1.290 23 residues pruned to eliminate duplicates Z: 9 2.693 1.515 0.311 0.296 0.500 0.500 CA 1.204 Z: 22 18.609 1.950 0.630 0.537 0.952 0.619 CB 1.294 21 residues pruned to eliminate duplicates Z: 17 11.066 1.828 0.302 0.390 0.938 0.438 CB 1.394 16 residues pruned to eliminate duplicates Z: 23 13.971 1.899 0.376 0.500 0.864 0.455 CA 1.321 24 residues pruned to eliminate duplicates Z: 11 16.833 1.986 0.545 0.872 1.000 0.700 CA 1.265 10 residues pruned to eliminate duplicates Z: 17 16.543 1.819 0.602 0.886 1.000 0.875 CA 1.024 16 residues pruned to eliminate duplicates Z: 10 9.905 1.833 0.385 0.539 1.000 0.778 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 10.363 2.148 0.016 0.839 0.875 0.625 CA 1.433 8 residues pruned to eliminate duplicates Z: 13 15.689 1.882 0.671 0.855 0.917 0.833 CA 1.160 11 residues pruned to eliminate duplicates 6 1.253 1.237 0.064 0.336 0.800 0.600 CB 0.637 ? Z: 7 9.213 1.725 0.221 0.841 1.000 0.833 CB 1.333 Z: 14 16.575 2.163 0.708 0.460 0.769 0.462 CA 1.684 7 residues pruned to eliminate duplicates Z: 13 10.665 1.576 0.525 0.576 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 15 17.165 2.039 0.398 0.775 0.929 0.571 CB 1.359 15 residues pruned to eliminate duplicates Z: 15 16.284 1.908 0.730 0.852 0.786 0.357 CB 1.241 17 residues pruned to eliminate duplicates Z: 9 8.187 1.816 0.056 0.582 0.875 0.625 CB 1.595 8 residues pruned to eliminate duplicates Z: 11 8.092 1.704 0.398 0.538 0.900 0.500 N 1.150 Z: 10 9.965 1.899 0.502 0.453 0.889 0.889 CB 1.375 10 residues pruned to eliminate duplicates Z: 18 23.585 2.085 0.546 0.804 0.941 0.765 CB 1.445 18 residues pruned to eliminate duplicates Z: 21 9.129 1.909 0.207 0.384 0.850 0.550 CA 1.179 21 residues pruned to eliminate duplicates Z: 13 17.297 1.809 0.888 0.842 1.000 0.583 CA 1.089 13 residues pruned to eliminate duplicates Z: 8 9.337 1.570 0.929 0.728 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 17.607 2.082 1.130 0.809 0.778 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 16 22.541 2.158 0.592 0.818 1.000 0.533 CB 1.285 16 residues pruned to eliminate duplicates Z: 14 19.186 1.995 0.493 0.911 0.923 0.538 CA 1.372 14 residues pruned to eliminate duplicates Z: 10 5.163 1.658 -0.008 0.464 0.778 0.667 CB 1.396 10 residues pruned to eliminate duplicates Z: 17 15.434 1.987 0.289 0.899 1.000 0.938 CA 1.076 17 residues pruned to eliminate duplicates Z: 9 8.920 1.817 0.297 0.708 1.000 0.625 CB 1.108 Z: 8 10.991 1.946 0.153 0.617 1.000 0.857 CB 1.657 7 residues pruned to eliminate duplicates Z: 20 16.652 1.885 0.552 0.841 1.000 0.684 CA 0.974 20 residues pruned to eliminate duplicates Z: 7 4.116 1.769 0.151 0.313 0.833 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 5.718 1.861 0.021 0.588 1.000 0.600 CB 1.238 Z: 10 11.297 1.887 0.429 0.697 0.889 0.667 CB 1.313 11 residues pruned to eliminate duplicates Z: 7 4.806 1.576 0.267 0.513 0.833 0.500 CB 1.164 Z: 37 22.080 1.920 0.429 0.589 0.917 0.556 CA 1.343 32 residues pruned to eliminate duplicates Z: 8 10.202 1.632 0.666 0.881 1.000 0.714 CA 1.028 Z: 28 26.789 1.858 0.512 0.849 0.963 0.741 CB 1.412 25 residues pruned to eliminate duplicates Z: 21 13.952 1.795 0.543 0.533 0.900 0.450 CB 1.212 21 residues pruned to eliminate duplicates Z: 33 26.226 1.835 0.644 0.780 0.875 0.688 CA 1.372 30 residues pruned to eliminate duplicates Z: 15 21.586 2.177 0.470 0.890 0.929 0.929 CB 1.396 15 residues pruned to eliminate duplicates Z: 16 28.363 2.139 0.790 0.851 0.933 0.533 CB 1.517 16 residues pruned to eliminate duplicates Z: 16 26.362 1.955 0.926 0.831 0.933 0.467 CB 1.455 16 residues pruned to eliminate duplicates Z: 20 16.690 1.766 0.652 0.803 1.000 0.579 CB 1.007 20 residues pruned to eliminate duplicates Z: 16 24.225 1.910 0.667 0.888 1.000 0.667 CA 1.415 15 residues pruned to eliminate duplicates Z: 11 13.026 1.874 0.551 0.580 0.900 0.700 N 1.459 15 residues pruned to eliminate duplicates Z: 8 6.781 1.891 0.302 0.808 0.857 0.571 CA 0.928 10 residues pruned to eliminate duplicates Z: 20 18.180 1.782 0.378 0.834 1.000 0.789 CB 1.272 20 residues pruned to eliminate duplicates Z: 21 14.508 1.861 0.539 0.728 0.900 0.600 CA 1.025 21 residues pruned to eliminate duplicates Z: 16 14.600 1.805 0.295 0.861 0.933 0.667 CA 1.269 16 residues pruned to eliminate duplicates Z: 17 13.667 1.762 0.364 0.829 1.000 0.875 CB 1.070 17 residues pruned to eliminate duplicates Z: 10 8.197 1.954 0.101 0.765 1.000 0.667 CA 1.004 10 residues pruned to eliminate duplicates Z: 21 20.829 2.093 0.517 0.564 0.850 0.450 CB 1.622 21 residues pruned to eliminate duplicates Z: 20 6.241 1.902 -0.113 0.343 0.842 0.632 CB 1.195 18 residues pruned to eliminate duplicates Z: 19 11.012 1.861 0.198 0.533 0.889 0.556 CB 1.267 19 residues pruned to eliminate duplicates Z: 12 8.916 1.595 0.516 0.850 1.000 0.455 CB 0.824 Z: 14 10.447 1.753 0.403 0.587 0.923 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 7 5.762 1.608 0.629 0.609 0.833 0.667 CB 0.972 Z: 13 15.840 1.882 0.625 0.824 0.917 0.833 CA 1.232 14 residues pruned to eliminate duplicates Z: 12 5.242 1.927 0.020 0.533 0.818 0.636 CB 0.952 12 residues pruned to eliminate duplicates Z: 23 25.244 1.928 0.851 0.814 0.909 0.455 CA 1.262 23 residues pruned to eliminate duplicates Z: 18 16.922 1.765 0.463 0.797 0.941 0.471 CB 1.302 18 residues pruned to eliminate duplicates Z: 17 13.286 1.690 0.425 0.853 1.000 0.875 CA 1.020 17 residues pruned to eliminate duplicates Z: 9 9.610 1.805 0.571 0.582 0.875 0.750 CB 1.265 9 residues pruned to eliminate duplicates Z: 6 9.595 1.929 0.640 0.813 0.800 0.400 CB 1.291 7 residues pruned to eliminate duplicates Z: 8 5.016 1.928 -0.057 0.502 0.714 0.571 CB 1.456 8 residues pruned to eliminate duplicates Z: 16 17.438 1.798 0.778 0.904 0.933 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 12 12.395 1.886 0.582 0.881 0.909 0.818 CA 0.998 12 residues pruned to eliminate duplicates Z: 11 6.141 1.728 0.172 0.594 0.800 0.600 N 1.097 11 residues pruned to eliminate duplicates Z: 13 6.162 1.787 0.126 0.314 0.833 0.500 CB 1.304 14 residues pruned to eliminate duplicates Z: 16 20.301 1.816 0.595 0.889 1.000 0.867 CB 1.302 16 residues pruned to eliminate duplicates Z: 7 11.388 1.803 0.678 0.609 1.000 0.667 CA 1.386 Z: 16 9.313 1.618 0.467 0.445 0.867 0.533 CB 1.237 11 residues pruned to eliminate duplicates Z: 6 8.808 1.606 0.585 0.713 1.000 0.800 N 1.275 7 residues pruned to eliminate duplicates Z: 6 2.442 1.533 0.309 0.605 0.800 0.800 CB 0.615 6 residues pruned to eliminate duplicates Z: 11 12.694 1.828 0.645 0.779 0.900 0.600 CA 1.159 11 residues pruned to eliminate duplicates Z: 6 4.680 1.571 0.334 0.415 0.800 0.600 CA 1.365 Z: 17 23.190 1.896 0.732 0.890 1.000 0.688 CA 1.271 17 residues pruned to eliminate duplicates Z: 6 2.840 1.805 0.396 0.629 0.400 0.200 CB 1.117 6 residues pruned to eliminate duplicates Z: 13 23.329 2.003 0.746 0.917 1.000 0.583 CA 1.359 13 residues pruned to eliminate duplicates Z: 12 10.628 1.967 0.672 0.808 0.818 0.455 CA 0.910 11 residues pruned to eliminate duplicates Z: 17 13.876 1.821 0.198 0.843 0.938 0.562 CB 1.263 17 residues pruned to eliminate duplicates Z: 6 4.159 1.724 0.314 0.213 1.000 0.600 CA 1.151 5 residues pruned to eliminate duplicates Z: 7 4.869 1.748 0.262 0.498 0.833 0.667 CA 1.084 4 residues pruned to eliminate duplicates Z: 9 11.346 2.022 0.476 0.881 1.000 1.000 CA 0.973 10 residues pruned to eliminate duplicates Z: 36 23.787 1.944 0.511 0.608 0.914 0.629 CB 1.352 33 residues pruned to eliminate duplicates Z: 18 15.463 1.913 0.454 0.835 1.000 0.765 CA 1.010 18 residues pruned to eliminate duplicates Z: 19 15.236 1.640 0.624 0.831 0.889 0.778 CB 1.140 19 residues pruned to eliminate duplicates Z: 9 19.131 2.005 0.591 0.892 1.000 0.625 CB 1.524 7 residues pruned to eliminate duplicates Z: 8 9.967 1.794 0.283 0.599 1.000 0.714 CB 1.489 7 residues pruned to eliminate duplicates Z: 13 6.706 1.486 0.444 0.504 0.833 0.417 CB 1.078 Z: 10 17.948 2.040 0.663 0.886 1.000 0.667 CA 1.272 10 residues pruned to eliminate duplicates Z: 16 18.041 1.905 0.761 0.831 0.933 0.733 CA 1.118 16 residues pruned to eliminate duplicates Z: 7 4.823 1.566 0.555 0.465 0.667 0.667 CB 1.257 Z: 9 11.741 1.653 0.608 0.804 1.000 0.625 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 3.125 1.607 0.133 0.568 0.714 0.571 CB 0.851 8 residues pruned to eliminate duplicates Z: 6 12.912 1.852 0.690 0.822 1.000 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 6 2.394 1.769 -0.157 0.459 1.000 0.600 CB 0.749 Z: 9 9.808 1.874 0.257 0.708 1.000 0.875 CB 1.219 11 residues pruned to eliminate duplicates Z: 6 4.000 1.467 0.258 0.765 1.000 0.800 CB 0.766 6 residues pruned to eliminate duplicates Z: 9 8.167 1.989 0.293 0.727 1.000 0.875 CB 0.915 4 residues pruned to eliminate duplicates Z: 7 3.056 1.692 -0.024 0.429 0.833 0.667 CB 0.975 7 residues pruned to eliminate duplicates Z: 9 3.487 1.605 0.155 0.395 0.875 0.500 CB 0.849 9 residues pruned to eliminate duplicates Z: 6 2.689 1.738 0.192 0.570 0.800 0.400 CB 0.679 Z: 10 4.133 1.485 0.300 0.382 0.778 0.667 CB 1.040 Z: 7 2.434 1.335 0.458 0.334 0.667 0.333 CB 0.918 Z: 9 6.394 1.706 0.259 0.667 0.875 0.875 CB 1.030 9 residues pruned to eliminate duplicates Z: 9 9.319 1.810 0.376 0.841 1.000 0.750 CA 0.987 9 residues pruned to eliminate duplicates Z: 26 28.721 2.128 0.620 0.602 1.000 0.560 CB 1.512 26 residues pruned to eliminate duplicates Z: 12 15.083 1.935 0.879 0.875 0.909 0.636 CA 1.001 12 residues pruned to eliminate duplicates Z: 9 4.447 1.958 -0.126 0.435 0.875 0.625 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 2.250 1.423 0.495 0.351 0.833 0.500 CB 0.609 Z: 16 14.743 1.824 0.515 0.797 0.867 0.733 CB 1.225 16 residues pruned to eliminate duplicates Z: 8 10.582 1.863 0.354 0.891 0.857 0.714 CA 1.330 8 residues pruned to eliminate duplicates Z: 6 5.574 1.830 0.424 0.354 1.000 0.400 C 1.119 Z: 13 5.937 1.698 0.235 0.448 0.833 0.583 CB 1.035 Z: 9 4.084 1.447 -0.043 0.673 1.000 0.875 CB 0.889 Z: 8 11.284 1.764 0.532 0.634 1.000 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 13 16.398 1.838 0.653 0.857 1.000 0.750 CA 1.148 12 residues pruned to eliminate duplicates 6 1.823 1.428 0.465 0.295 0.600 0.400 CB 0.817 ? Z: 7 2.616 1.591 0.178 0.401 0.667 0.500 CB 0.949 Z: 32 17.888 1.901 0.527 0.525 0.903 0.484 CA 1.196 32 residues pruned to eliminate duplicates Z: 8 6.767 1.594 0.248 0.784 0.857 0.714 CB 1.168 8 residues pruned to eliminate duplicates 10 1.099 1.361 0.683 0.172 0.333 0.333 CB 0.714 ? Z: 9 14.657 1.994 0.829 0.868 0.875 0.625 CA 1.187 9 residues pruned to eliminate duplicates Z: 8 6.362 1.726 0.511 0.263 0.857 0.571 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 6.754 1.806 0.080 0.434 1.000 0.429 O 1.401 8 residues pruned to eliminate duplicates Z: 12 7.523 1.651 0.488 0.396 0.818 0.273 CB 1.260 8 residues pruned to eliminate duplicates Z: 13 16.073 1.810 0.781 0.843 0.917 0.667 CA 1.170 13 residues pruned to eliminate duplicates Z: 6 6.187 1.612 0.440 0.679 0.800 0.800 N 1.264 6 residues pruned to eliminate duplicates Z: 11 3.013 1.493 0.450 0.327 0.700 0.300 N 0.760 Z: 17 15.289 1.875 0.377 0.838 0.938 0.500 CA 1.181 17 residues pruned to eliminate duplicates Z: 13 5.393 1.983 0.075 0.240 0.833 0.583 CB 1.184 13 residues pruned to eliminate duplicates Z: 7 3.571 1.552 0.621 0.388 0.667 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 6 3.013 1.377 0.067 0.570 0.800 0.400 CB 1.071 Z: 10 8.972 1.803 0.367 0.672 1.000 0.778 CB 1.035 10 residues pruned to eliminate duplicates Z: 9 7.251 1.660 0.650 0.476 0.875 0.750 CB 1.096 Z: 6 2.017 1.370 0.199 0.450 0.800 0.600 CB 0.723 Z: 21 18.963 1.867 0.512 0.642 0.900 0.750 CB 1.461 21 residues pruned to eliminate duplicates Z: 11 12.179 1.602 0.737 0.849 1.000 0.700 CA 1.026 Z: 23 16.307 1.934 0.346 0.431 0.909 0.455 CB 1.577 23 residues pruned to eliminate duplicates Z: 16 7.528 1.927 -0.006 0.428 0.867 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 9 3.007 1.442 0.060 0.378 0.750 0.375 CB 1.057 6 1.634 1.166 0.064 0.443 0.800 0.600 CB 0.781 ? Z: 43 29.400 1.967 0.658 0.572 0.929 0.571 CB 1.397 48 residues pruned to eliminate duplicates Z: 8 9.935 1.700 0.441 0.831 1.000 0.571 N 1.152 8 residues pruned to eliminate duplicates 6 1.810 1.353 -0.092 0.536 0.800 0.600 CA 0.795 ? Z: 6 4.292 1.697 0.214 0.776 1.000 0.400 CB 0.730 Z: 12 19.492 1.957 0.598 0.876 1.000 0.545 CA 1.366 12 residues pruned to eliminate duplicates Z: 6 4.895 1.398 0.305 0.881 1.000 1.000 CB 0.868 Z: 7 2.343 1.509 0.090 0.355 1.000 0.500 N 0.680 Z: 7 11.044 1.619 0.672 0.875 1.000 1.000 CB 1.211 6 residues pruned to eliminate duplicates Z: 9 17.042 1.952 0.631 0.831 1.000 0.875 CA 1.421 9 residues pruned to eliminate duplicates Z: 17 8.009 1.520 0.412 0.537 0.812 0.625 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 6.675 1.641 0.895 0.490 0.833 0.833 CB 1.062 Z: 15 14.467 1.753 0.759 0.844 0.786 0.357 CB 1.187 15 residues pruned to eliminate duplicates Z: 7 2.329 1.439 -0.075 0.293 0.833 0.667 CB 1.080 7 residues pruned to eliminate duplicates Z: 19 19.093 1.755 0.749 0.832 1.000 0.611 CA 1.101 19 residues pruned to eliminate duplicates Z: 12 4.806 1.461 0.356 0.383 0.727 0.455 C 1.139 12 residues pruned to eliminate duplicates 8 1.929 1.303 0.169 0.357 0.857 0.571 CB 0.651 ? Z: 8 4.545 1.723 -0.166 0.742 1.000 0.714 CB 0.963 Z: 6 2.018 1.442 -0.090 0.772 1.000 0.800 CB 0.540 Z: 8 14.063 1.696 0.704 0.834 1.000 0.857 N 1.379 12 residues pruned to eliminate duplicates Z: 6 8.017 1.946 0.210 0.611 1.000 0.800 CA 1.370 6 residues pruned to eliminate duplicates Z: 8 2.204 1.466 0.503 0.198 0.571 0.286 C 0.948 Z: 22 13.018 1.915 0.322 0.492 1.000 0.476 CA 1.132 22 residues pruned to eliminate duplicates Z: 14 17.033 1.847 0.655 0.828 0.923 0.769 CA 1.261 14 residues pruned to eliminate duplicates Z: 6 4.983 1.570 0.682 0.423 0.800 0.400 N 1.142 Z: 13 2.930 1.581 0.193 0.248 0.750 0.333 CB 0.799 7 residues pruned to eliminate duplicates Z: 17 28.154 2.090 0.618 0.855 0.938 0.750 CB 1.639 17 residues pruned to eliminate duplicates Z: 9 6.167 1.494 0.484 0.545 0.875 0.500 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 4.571 1.144 0.564 0.711 0.857 0.571 O 0.931 Z: 18 6.537 1.587 0.834 0.368 0.647 0.529 CA 0.969 11 residues pruned to eliminate duplicates Z: 11 8.647 1.515 0.424 0.603 0.900 0.800 N 1.278 Z: 26 27.506 2.121 0.506 0.661 1.000 0.640 CB 1.483 26 residues pruned to eliminate duplicates Z: 9 7.038 1.407 0.436 0.773 0.875 0.875 CA 1.106 9 residues pruned to eliminate duplicates Z: 17 23.122 1.982 0.754 0.731 0.875 0.562 CB 1.544 17 residues pruned to eliminate duplicates Z: 10 9.789 1.839 0.634 0.520 0.889 0.556 CB 1.197 11 residues pruned to eliminate duplicates Z: 9 7.382 1.789 0.596 0.601 0.750 0.500 CB 1.107 9 residues pruned to eliminate duplicates Z: 23 29.127 2.148 0.544 0.696 1.000 0.636 CB 1.565 23 residues pruned to eliminate duplicates Z: 10 10.448 1.813 0.478 0.578 0.889 0.556 N 1.356 10 residues pruned to eliminate duplicates Z: 8 6.108 1.446 0.322 0.543 1.000 0.714 O 1.158 8 residues pruned to eliminate duplicates Z: 6 2.117 1.580 0.076 0.284 0.800 0.400 CB 0.887 Z: 10 2.934 1.624 0.149 0.257 1.000 0.556 CB 0.693 Z: 14 12.726 1.882 0.444 0.535 0.923 0.615 CB 1.360 13 residues pruned to eliminate duplicates Z: 15 13.290 1.872 0.415 0.858 0.929 0.643 CB 1.063 15 residues pruned to eliminate duplicates Z: 7 2.539 1.289 0.425 0.308 0.667 0.500 N 1.047 Z: 6 12.509 1.698 0.640 0.883 1.000 0.600 N 1.453 6 residues pruned to eliminate duplicates Z: 11 6.388 1.566 0.414 0.584 0.800 0.500 N 1.052 11 residues pruned to eliminate duplicates Z: 15 24.144 1.947 0.740 0.873 1.000 0.571 N 1.388 15 residues pruned to eliminate duplicates Z: 9 3.085 1.284 0.234 0.608 0.750 0.500 O 0.828 Z: 9 2.694 1.366 0.518 0.269 0.625 0.500 CB 0.955 Z: 6 7.201 1.930 -0.175 0.699 1.000 0.600 CB 1.688 6 residues pruned to eliminate duplicates Z: 11 16.977 1.949 0.807 0.879 0.900 0.800 CA 1.228 11 residues pruned to eliminate duplicates Z: 20 21.043 1.709 0.866 0.802 0.947 0.368 CA 1.227 20 residues pruned to eliminate duplicates Z: 9 9.326 1.808 0.376 0.818 0.875 0.875 CA 1.149 9 residues pruned to eliminate duplicates Z: 12 3.511 1.430 -0.061 0.342 0.909 0.545 CB 1.030 Z: 8 2.620 1.386 0.343 0.353 0.857 0.571 CB 0.727 7 residues pruned to eliminate duplicates Z: 8 5.206 1.875 0.497 0.322 0.714 0.571 CA 1.194 Z: 8 3.724 1.649 0.356 0.357 0.714 0.429 N 1.028 8 residues pruned to eliminate duplicates Z: 6 8.544 2.130 0.838 0.687 0.800 0.200 CA 1.028 6 residues pruned to eliminate duplicates 6 1.365 1.088 0.168 0.669 0.800 0.800 CB 0.514 ? Z: 6 3.529 1.731 0.542 0.786 1.000 0.800 CB 0.460 6 residues pruned to eliminate duplicates Z: 8 3.462 1.444 0.273 0.339 0.857 0.571 CB 0.990 Z: 10 8.317 1.454 0.572 0.772 0.889 0.556 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 4.491 1.723 0.167 0.681 0.714 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 25 24.797 2.101 0.661 0.573 0.875 0.583 CB 1.544 33 residues pruned to eliminate duplicates 7 1.437 1.083 0.704 0.242 0.667 0.333 N 0.643 ? Z: 10 12.407 1.740 1.017 0.748 0.889 0.444 CA 1.062 10 residues pruned to eliminate duplicates Z: 9 5.380 1.498 0.109 0.906 1.000 0.875 CB 0.815 8 residues pruned to eliminate duplicates Z: 9 3.536 1.474 0.457 0.484 0.875 0.500 CB 0.676 Z: 8 6.308 1.685 0.445 0.762 0.857 0.714 N 0.905 Z: 15 10.338 1.811 0.563 0.332 0.929 0.786 CA 1.263 15 residues pruned to eliminate duplicates Z: 18 7.700 1.850 -0.079 0.531 0.882 0.588 CB 1.205 18 residues pruned to eliminate duplicates Z: 8 7.191 1.742 0.355 0.576 0.857 0.571 CB 1.248 9 residues pruned to eliminate duplicates Z: 18 6.879 1.636 0.520 0.295 0.824 0.471 CB 1.025 12 residues pruned to eliminate duplicates Z: 6 9.178 1.691 0.373 0.770 1.000 1.000 O 1.391 6 residues pruned to eliminate duplicates Z: 22 24.245 1.900 0.924 0.827 0.952 0.619 CA 1.146 22 residues pruned to eliminate duplicates 8 1.929 1.269 0.371 0.450 0.714 0.714 CB 0.618 ? Z: 12 17.024 1.950 0.678 0.845 1.000 0.727 CA 1.167 12 residues pruned to eliminate duplicates Z: 6 3.079 1.343 0.084 0.438 1.000 0.400 N 1.008 Z: 18 7.772 1.743 0.243 0.375 0.882 0.471 CB 1.126 18 residues pruned to eliminate duplicates Z: 9 5.481 1.515 0.440 0.561 0.875 0.250 N 0.956 Z: 12 5.455 1.593 0.338 0.368 0.727 0.455 N 1.222 12 residues pruned to eliminate duplicates Z: 14 13.051 1.791 0.693 0.789 0.846 0.538 CA 1.095 14 residues pruned to eliminate duplicates Z: 6 5.009 1.512 0.189 0.691 1.000 0.800 CB 1.046 9 1.831 1.406 0.380 0.181 0.750 0.625 N 0.653 ? Z: 13 8.831 1.535 0.340 0.851 0.917 0.750 CB 1.001 14 residues pruned to eliminate duplicates 6 1.540 1.131 0.893 0.799 0.800 0.800 CB 0.310 ? Z: 8 2.817 1.524 0.973 0.226 0.571 0.286 N 0.853 Z: 6 2.585 1.327 0.248 0.246 0.800 0.400 C 1.170 6 residues pruned to eliminate duplicates Z: 6 2.532 1.222 0.192 0.491 1.000 1.000 CA 0.784 Using tripeptides from previous cycle as seeds Z: 17 6.957 1.640 0.448 0.311 0.750 0.375 CB 1.205 Z: 6 3.081 1.233 0.864 0.347 0.800 0.600 O 0.885 4 residues pruned to eliminate duplicates Z: 6 3.669 1.524 0.488 0.378 1.000 0.800 CB 0.824 6 1.800 1.377 0.276 0.470 0.800 0.400 CA 0.590 ? Z: 7 2.165 1.421 0.334 0.285 0.500 0.167 CB 1.188 7 residues pruned to eliminate duplicates Z: 8 3.072 1.644 0.351 0.179 0.571 0.286 CA 1.347 8 residues pruned to eliminate duplicates Z: 6 5.764 1.689 0.281 0.381 1.000 0.600 CA 1.351 8 residues pruned to eliminate duplicates Z: 13 14.053 1.924 0.671 0.794 0.833 0.417 CA 1.170 13 residues pruned to eliminate duplicates Z: 8 4.805 1.886 0.450 0.251 0.857 0.286 CB 1.031 16 residues pruned to eliminate duplicates Z: 16 13.838 1.757 0.974 0.695 0.867 0.333 CA 0.994 16 residues pruned to eliminate duplicates Z: 12 19.324 1.994 0.750 0.872 1.000 0.455 CA 1.217 20 residues pruned to eliminate duplicates Z: 14 18.537 1.797 0.777 0.822 1.000 0.385 CA 1.218 14 residues pruned to eliminate duplicates Z: 13 14.235 1.845 0.703 0.813 0.833 0.250 CA 1.196 13 residues pruned to eliminate duplicates Z: 9 7.846 1.780 0.476 0.517 0.750 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 13 9.331 1.895 0.480 0.381 0.750 0.333 CA 1.452 12 residues pruned to eliminate duplicates Z: 11 11.706 1.963 0.658 0.747 0.900 0.600 CA 1.014 11 residues pruned to eliminate duplicates Z: 11 7.770 1.887 0.502 0.311 0.700 0.500 N 1.528 8 residues pruned to eliminate duplicates Z: 21 14.784 1.712 0.711 0.532 0.850 0.400 CB 1.287 17 residues pruned to eliminate duplicates Z: 10 7.575 1.570 0.518 0.606 0.889 0.556 CA 1.079 10 residues pruned to eliminate duplicates Z: 8 9.490 1.708 0.350 0.757 1.000 0.714 CA 1.238 8 residues pruned to eliminate duplicates Z: 6 10.261 1.719 0.650 0.865 1.000 0.800 CA 1.185 6 residues pruned to eliminate duplicates Z: 13 6.558 1.533 0.449 0.544 0.917 0.417 CB 0.891 13 residues pruned to eliminate duplicates Z: 10 11.093 1.647 0.663 0.684 0.889 0.667 N 1.283 10 residues pruned to eliminate duplicates Z: 12 11.224 1.608 0.531 0.604 1.000 0.636 CA 1.245 8 residues pruned to eliminate duplicates Z: 8 13.594 1.721 0.763 0.864 1.000 0.857 CA 1.241 8 residues pruned to eliminate duplicates Z: 14 9.747 1.552 0.709 0.488 0.846 0.385 CB 1.220 14 residues pruned to eliminate duplicates Z: 14 7.110 1.565 0.415 0.457 0.846 0.462 CB 1.100 14 residues pruned to eliminate duplicates Z: 12 9.149 1.713 0.513 0.404 0.909 0.545 CB 1.294 15 residues pruned to eliminate duplicates Z: 7 4.329 1.561 0.363 0.514 1.000 0.667 CB 0.819 7 residues pruned to eliminate duplicates Z: 8 6.494 1.818 0.611 0.297 0.714 0.429 CA 1.472 8 residues pruned to eliminate duplicates Z: 16 4.915 1.581 0.287 0.149 0.800 0.200 CA 1.202 16 residues pruned to eliminate duplicates Z: 7 3.352 1.456 0.306 0.274 0.833 0.333 CA 1.116 Z: 8 5.766 1.445 0.099 0.840 1.000 0.857 CA 1.024 14 residues pruned to eliminate duplicates Z: 11 7.167 1.543 0.601 0.823 0.900 0.700 CA 0.771 11 residues pruned to eliminate duplicates Z: 8 5.647 1.534 0.313 0.712 0.857 0.571 CA 1.020 8 residues pruned to eliminate duplicates Z: 9 7.529 1.409 0.734 0.730 1.000 0.625 CA 0.886 8 residues pruned to eliminate duplicates Z: 8 10.215 1.601 0.753 0.853 1.000 0.714 CA 1.017 8 residues pruned to eliminate duplicates Z: 24 8.704 1.396 0.620 0.404 0.826 0.435 CA 1.074 26 residues pruned to eliminate duplicates Z: 11 9.758 1.579 0.612 0.835 0.800 0.600 CA 1.135 11 residues pruned to eliminate duplicates Z: 10 13.515 1.579 0.735 0.880 1.000 0.667 CA 1.192 11 residues pruned to eliminate duplicates Z: 7 5.541 1.360 0.991 0.667 0.833 0.667 CA 0.859 5 residues pruned to eliminate duplicates Z: 6 3.517 1.583 0.727 0.153 1.000 0.400 CA 0.882 6 residues pruned to eliminate duplicates Z: 20 14.057 1.965 0.402 0.469 0.842 0.368 CA 1.435 20 residues pruned to eliminate duplicates Z: 24 14.563 1.904 0.581 0.453 0.826 0.565 CB 1.281 24 residues pruned to eliminate duplicates Z: 20 10.914 1.926 0.276 0.390 0.895 0.526 CA 1.279 20 residues pruned to eliminate duplicates Z: 23 15.126 1.896 0.494 0.504 0.909 0.545 CA 1.247 23 residues pruned to eliminate duplicates Z: 16 11.045 2.000 0.433 0.427 1.000 0.733 CA 1.074 16 residues pruned to eliminate duplicates Z: 21 13.370 1.824 0.477 0.497 0.900 0.500 CA 1.236 21 residues pruned to eliminate duplicates Z: 38 19.487 1.948 0.479 0.446 0.973 0.432 CA 1.208 38 residues pruned to eliminate duplicates Z: 21 18.301 2.020 0.525 0.539 0.950 0.600 CA 1.346 21 residues pruned to eliminate duplicates Z: 12 11.835 1.816 0.523 0.788 0.909 0.636 CA 1.102 12 residues pruned to eliminate duplicates Z: 23 15.131 2.000 0.413 0.449 0.909 0.500 CA 1.323 23 residues pruned to eliminate duplicates Z: 23 18.158 1.938 0.610 0.505 0.909 0.591 CA 1.358 23 residues pruned to eliminate duplicates Z: 11 9.948 1.802 0.519 0.776 0.900 0.500 CA 1.001 11 residues pruned to eliminate duplicates Z: 39 22.077 1.980 0.326 0.613 0.947 0.605 CA 1.294 39 residues pruned to eliminate duplicates Z: 34 17.800 1.902 0.453 0.445 0.879 0.515 CA 1.351 34 residues pruned to eliminate duplicates Z: 15 10.185 1.755 0.271 0.652 0.857 0.429 CA 1.236 15 residues pruned to eliminate duplicates Z: 19 14.356 1.982 0.506 0.575 0.778 0.389 CA 1.357 19 residues pruned to eliminate duplicates Z: 17 16.029 2.032 0.315 0.654 0.938 0.625 CA 1.385 17 residues pruned to eliminate duplicates Z: 19 18.496 1.996 0.463 0.599 0.944 0.389 CB 1.438 19 residues pruned to eliminate duplicates Z: 19 16.507 1.986 0.400 0.567 0.944 0.556 CA 1.389 19 residues pruned to eliminate duplicates Z: 18 16.703 1.957 0.541 0.636 0.882 0.647 CA 1.341 18 residues pruned to eliminate duplicates Z: 16 18.457 2.048 0.683 0.636 0.933 0.333 CA 1.305 16 residues pruned to eliminate duplicates Z: 13 6.584 1.883 0.219 0.280 0.750 0.167 CB 1.416 13 residues pruned to eliminate duplicates Z: 18 16.458 2.005 0.362 0.596 0.941 0.353 CA 1.417 18 residues pruned to eliminate duplicates Z: 13 13.863 2.013 0.496 0.658 0.917 0.583 CA 1.252 13 residues pruned to eliminate duplicates Z: 19 15.901 1.935 0.570 0.581 0.833 0.500 CB 1.369 19 residues pruned to eliminate duplicates Z: 21 15.863 1.935 0.574 0.472 0.900 0.350 CA 1.332 21 residues pruned to eliminate duplicates Z: 18 17.759 1.916 0.581 0.633 0.941 0.706 CB 1.333 18 residues pruned to eliminate duplicates Z: 17 21.500 2.072 0.575 0.664 0.938 0.438 CB 1.509 17 residues pruned to eliminate duplicates Z: 17 19.777 2.067 0.531 0.685 0.938 0.562 CB 1.405 18 residues pruned to eliminate duplicates Z: 12 18.625 1.921 0.864 0.824 1.000 0.909 CA 1.184 11 residues pruned to eliminate duplicates Z: 16 18.659 1.980 0.417 0.769 0.933 0.867 CA 1.450 16 residues pruned to eliminate duplicates Z: 31 22.534 1.895 0.491 0.590 0.967 0.567 CB 1.382 32 residues pruned to eliminate duplicates Z: 17 15.402 1.827 0.539 0.848 1.000 0.750 CA 1.016 17 residues pruned to eliminate duplicates Z: 31 24.908 2.023 0.430 0.687 1.000 0.700 CB 1.324 31 residues pruned to eliminate duplicates Z: 35 20.152 1.972 0.349 0.557 0.941 0.500 CA 1.307 35 residues pruned to eliminate duplicates Z: 29 22.831 2.039 0.421 0.638 0.964 0.643 CA 1.356 29 residues pruned to eliminate duplicates Z: 24 16.813 1.933 0.466 0.568 0.826 0.391 CB 1.402 24 residues pruned to eliminate duplicates Z: 35 21.483 1.970 0.357 0.573 0.912 0.500 CB 1.408 35 residues pruned to eliminate duplicates Z: 30 18.826 1.940 0.395 0.588 0.931 0.517 CB 1.276 30 residues pruned to eliminate duplicates Z: 37 22.158 1.894 0.535 0.547 0.889 0.500 CB 1.364 37 residues pruned to eliminate duplicates Z: 27 17.351 1.842 0.647 0.600 0.846 0.615 CA 1.205 27 residues pruned to eliminate duplicates Z: 27 18.276 1.943 0.313 0.643 0.846 0.538 CB 1.453 27 residues pruned to eliminate duplicates Z: 9 12.079 1.812 0.499 0.801 1.000 0.625 CA 1.208 9 residues pruned to eliminate duplicates Z: 26 22.683 1.923 0.677 0.701 0.920 0.600 CA 1.272 26 residues pruned to eliminate duplicates Z: 28 28.344 2.018 0.739 0.624 1.000 0.741 CA 1.383 28 residues pruned to eliminate duplicates Z: 36 21.945 1.964 0.452 0.552 0.886 0.600 CA 1.396 36 residues pruned to eliminate duplicates Z: 39 23.680 2.023 0.391 0.607 0.895 0.579 CA 1.378 44 residues pruned to eliminate duplicates Z: 10 12.900 2.119 0.461 0.714 0.889 0.667 CA 1.287 10 residues pruned to eliminate duplicates Z: 41 22.587 1.987 0.391 0.608 0.900 0.550 CB 1.295 41 residues pruned to eliminate duplicates Z: 10 18.864 2.177 0.653 0.799 0.889 0.667 CA 1.513 10 residues pruned to eliminate duplicates Z: 32 22.230 1.921 0.579 0.598 0.935 0.516 CB 1.281 32 residues pruned to eliminate duplicates Z: 40 22.973 1.968 0.378 0.593 0.872 0.615 CB 1.423 37 residues pruned to eliminate duplicates Z: 11 10.825 1.989 0.313 0.755 1.000 0.500 CA 1.044 11 residues pruned to eliminate duplicates Z: 21 25.917 2.094 0.611 0.785 0.950 0.700 CA 1.407 21 residues pruned to eliminate duplicates Z: 23 28.781 2.074 0.531 0.852 0.909 0.818 CB 1.572 23 residues pruned to eliminate duplicates Z: 20 28.480 2.119 0.494 0.823 0.947 0.526 CB 1.647 20 residues pruned to eliminate duplicates Z: 58 36.329 2.033 0.544 0.651 0.912 0.579 CA 1.459 78 residues pruned to eliminate duplicates Z: 44 37.297 1.989 0.731 0.895 0.930 0.744 CA 1.273 44 residues pruned to eliminate duplicates Z: 20 19.952 1.986 0.797 0.621 0.895 0.632 CB 1.278 20 residues pruned to eliminate duplicates Z: 46 30.234 2.014 0.580 0.661 0.889 0.600 CB 1.373 46 residues pruned to eliminate duplicates Z: 13 13.316 2.098 0.432 0.799 0.833 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 18 21.416 1.906 0.816 0.691 0.824 0.647 CB 1.530 18 residues pruned to eliminate duplicates Z: 19 24.058 2.100 0.576 0.810 0.944 0.778 CA 1.385 19 residues pruned to eliminate duplicates Z: 10 14.513 2.075 0.755 0.598 0.889 0.556 CA 1.361 10 residues pruned to eliminate duplicates Z: 18 25.776 2.027 0.570 0.785 1.000 0.706 CA 1.529 18 residues pruned to eliminate duplicates Z: 19 20.967 2.052 0.827 0.568 0.778 0.556 CB 1.586 19 residues pruned to eliminate duplicates Z: 17 25.433 2.124 0.554 0.843 0.938 0.562 CB 1.530 17 residues pruned to eliminate duplicates Z: 23 21.853 1.943 0.736 0.674 0.955 0.682 CB 1.233 23 residues pruned to eliminate duplicates Z: 17 23.468 2.062 0.982 0.643 0.812 0.688 CB 1.546 17 residues pruned to eliminate duplicates Z: 17 27.915 2.096 0.777 0.818 0.938 0.688 CB 1.516 17 residues pruned to eliminate duplicates Z: 16 21.398 2.149 0.444 0.768 0.867 0.600 CB 1.621 16 residues pruned to eliminate duplicates Z: 17 32.105 2.121 0.851 0.834 1.000 0.688 CB 1.532 17 residues pruned to eliminate duplicates Z: 14 22.141 2.119 0.670 0.785 0.846 0.615 CA 1.596 14 residues pruned to eliminate duplicates Z: 23 23.694 1.957 0.603 0.746 1.000 0.636 CA 1.292 23 residues pruned to eliminate duplicates Z: 14 24.618 2.092 0.802 0.806 0.846 0.615 CB 1.639 14 residues pruned to eliminate duplicates Z: 24 25.999 1.963 0.761 0.826 0.870 0.652 CB 1.360 24 residues pruned to eliminate duplicates Z: 26 18.396 1.903 0.565 0.606 0.880 0.480 CB 1.269 26 residues pruned to eliminate duplicates Z: 21 13.097 1.787 0.414 0.622 0.900 0.550 CA 1.148 21 residues pruned to eliminate duplicates Z: 24 22.082 1.961 0.473 0.819 1.000 0.826 CA 1.208 24 residues pruned to eliminate duplicates Z: 16 12.884 1.799 0.548 0.684 0.933 0.800 CA 1.081 16 residues pruned to eliminate duplicates Z: 38 28.092 1.958 0.704 0.783 0.919 0.730 CA 1.174 38 residues pruned to eliminate duplicates Z: 26 23.550 2.000 0.655 0.649 0.800 0.560 CB 1.548 26 residues pruned to eliminate duplicates Z: 14 11.600 1.729 0.325 0.757 0.923 0.538 CA 1.210 14 residues pruned to eliminate duplicates Z: 16 18.760 1.973 0.611 0.698 1.000 0.733 CA 1.273 16 residues pruned to eliminate duplicates Z: 18 24.663 2.044 1.113 0.774 0.882 0.765 CA 1.233 18 residues pruned to eliminate duplicates Z: 20 20.551 1.944 0.928 0.690 0.895 0.579 CA 1.182 20 residues pruned to eliminate duplicates Z: 20 25.852 2.006 0.769 0.908 1.000 0.842 CA 1.187 20 residues pruned to eliminate duplicates Z: 22 30.520 1.967 1.153 0.875 0.952 0.476 CA 1.201 21 residues pruned to eliminate duplicates Z: 17 29.434 2.063 1.092 0.888 0.938 0.312 CA 1.311 17 residues pruned to eliminate duplicates Z: 20 27.121 1.940 1.159 0.766 0.895 0.526 CA 1.311 20 residues pruned to eliminate duplicates Z: 16 32.379 2.075 1.226 0.843 0.933 0.533 CA 1.444 16 residues pruned to eliminate duplicates Z: 16 35.498 2.088 1.324 0.850 0.933 0.333 CA 1.499 16 residues pruned to eliminate duplicates Z: 18 31.202 1.997 1.258 0.873 1.000 0.471 CA 1.223 18 residues pruned to eliminate duplicates Z: 12 20.711 2.073 1.176 0.849 0.909 0.455 CA 1.129 12 residues pruned to eliminate duplicates Z: 20 29.530 1.993 1.137 0.797 0.895 0.632 CA 1.371 20 residues pruned to eliminate duplicates Z: 18 34.255 2.049 1.378 0.847 0.941 0.529 CA 1.345 18 residues pruned to eliminate duplicates Z: 17 27.041 2.008 1.152 0.907 0.875 0.688 CA 1.271 16 residues pruned to eliminate duplicates Z: 7 8.451 2.051 0.158 0.826 1.000 0.833 CB 1.096 7 residues pruned to eliminate duplicates Z: 9 10.365 1.982 0.237 0.649 0.875 0.500 N 1.487 9 residues pruned to eliminate duplicates Z: 6 4.037 1.890 0.079 0.448 0.800 0.200 N 1.168 6 residues pruned to eliminate duplicates Z: 9 8.268 1.998 0.214 0.511 0.875 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 9 9.251 1.962 0.130 0.742 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 16 9.817 1.745 0.330 0.505 0.867 0.533 CB 1.254 13 residues pruned to eliminate duplicates Z: 9 14.929 1.941 0.527 0.823 1.000 0.875 N 1.347 9 residues pruned to eliminate duplicates Z: 9 10.444 2.027 0.255 0.802 1.000 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 12 7.743 1.882 0.184 0.653 0.909 0.545 CA 1.000 12 residues pruned to eliminate duplicates Z: 14 7.438 1.754 0.204 0.611 0.846 0.538 CB 1.040 14 residues pruned to eliminate duplicates Z: 14 9.623 1.811 0.366 0.700 0.846 0.462 CB 1.062 18 residues pruned to eliminate duplicates Z: 17 12.391 1.739 0.541 0.641 0.938 0.375 CB 1.080 22 residues pruned to eliminate duplicates Z: 6 4.581 1.326 0.745 0.513 1.000 0.600 CA 0.874 6 residues pruned to eliminate duplicates Z: 16 15.637 1.754 0.405 0.844 1.000 0.800 CB 1.218 16 residues pruned to eliminate duplicates Z: 19 20.484 1.830 0.736 0.756 0.889 0.500 CB 1.362 19 residues pruned to eliminate duplicates Z: 16 16.501 1.798 0.519 0.734 0.933 0.600 CB 1.355 16 residues pruned to eliminate duplicates Z: 16 15.032 1.827 0.716 0.720 0.800 0.467 CB 1.268 16 residues pruned to eliminate duplicates Z: 15 16.680 1.853 0.850 0.827 0.857 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 14 23.970 1.975 0.958 0.924 1.000 0.692 CB 1.207 20 residues pruned to eliminate duplicates Z: 13 25.562 1.969 1.124 0.931 1.000 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 19 25.247 1.841 1.006 0.826 0.944 0.500 CB 1.287 14 residues pruned to eliminate duplicates Z: 15 23.375 1.863 1.022 0.927 0.929 0.500 CB 1.251 15 residues pruned to eliminate duplicates Z: 14 24.177 1.894 1.138 0.932 1.000 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 18 25.099 1.851 1.032 0.850 0.941 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 14 24.216 1.942 0.978 0.916 1.000 0.538 CB 1.235 14 residues pruned to eliminate duplicates Z: 19 23.496 1.863 1.006 0.795 0.889 0.389 CB 1.288 19 residues pruned to eliminate duplicates Z: 6 3.724 1.739 0.331 0.499 0.600 0.000 CB 1.201 7 residues pruned to eliminate duplicates Z: 20 21.705 1.779 0.874 0.849 0.947 0.368 CB 1.169 18 residues pruned to eliminate duplicates Z: 20 22.517 1.744 0.896 0.839 1.000 0.368 CB 1.166 20 residues pruned to eliminate duplicates Z: 8 7.241 1.824 0.633 0.483 0.857 0.286 CB 1.090 7 residues pruned to eliminate duplicates Z: 10 7.947 1.799 0.212 0.646 1.000 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 9 6.496 1.805 0.449 0.409 0.875 0.250 CB 1.105 9 residues pruned to eliminate duplicates Z: 16 8.936 1.735 0.429 0.463 0.867 0.400 CB 1.115 16 residues pruned to eliminate duplicates Z: 21 15.170 1.903 0.386 0.512 0.950 0.550 CB 1.338 21 residues pruned to eliminate duplicates Z: 23 15.165 1.723 0.383 0.568 1.000 0.591 CA 1.270 23 residues pruned to eliminate duplicates Z: 19 11.616 1.688 0.510 0.504 0.889 0.722 CA 1.204 19 residues pruned to eliminate duplicates Z: 23 15.317 1.828 0.681 0.433 0.909 0.591 CA 1.253 23 residues pruned to eliminate duplicates Z: 6 3.161 1.498 0.382 0.429 0.800 0.600 CA 0.919 Z: 6 3.132 1.575 0.371 0.141 0.800 0.400 CB 1.264 Z: 6 3.905 1.536 0.488 0.566 0.800 0.200 CA 0.896 Z: 6 3.560 1.459 0.416 0.383 1.000 1.000 CA 0.873 Z: 7 2.824 1.314 0.780 0.350 0.833 0.167 CA 0.696 6 residues pruned to eliminate duplicates Z: 6 5.247 1.597 0.715 0.429 0.800 0.600 C 1.153 6 residues pruned to eliminate duplicates Z: 21 25.414 2.290 0.518 0.617 0.900 0.600 CA 1.626 28 residues pruned to eliminate duplicates Z: 26 30.643 2.230 0.584 0.644 0.880 0.600 CB 1.724 26 residues pruned to eliminate duplicates Z: 24 24.692 2.164 0.494 0.557 0.870 0.522 CB 1.733 24 residues pruned to eliminate duplicates Z: 29 26.907 2.117 0.552 0.573 0.893 0.679 CB 1.615 29 residues pruned to eliminate duplicates Z: 23 27.134 2.163 0.776 0.603 0.864 0.455 CA 1.580 23 residues pruned to eliminate duplicates Z: 25 35.662 2.247 0.743 0.657 0.958 0.542 CA 1.676 25 residues pruned to eliminate duplicates Z: 16 26.177 2.172 0.639 0.846 1.000 0.667 CB 1.410 16 residues pruned to eliminate duplicates Z: 27 33.307 2.230 0.693 0.608 0.923 0.615 CB 1.691 27 residues pruned to eliminate duplicates Z: 28 31.289 2.217 0.754 0.585 0.889 0.519 CB 1.605 28 residues pruned to eliminate duplicates Z: 26 35.195 2.269 0.594 0.640 0.960 0.560 CB 1.778 26 residues pruned to eliminate duplicates Z: 24 29.698 2.210 0.745 0.595 0.870 0.739 CA 1.686 24 residues pruned to eliminate duplicates Z: 23 27.398 2.166 0.707 0.564 0.909 0.455 CB 1.633 23 residues pruned to eliminate duplicates Z: 26 34.176 2.241 0.641 0.650 0.920 0.640 CB 1.756 26 residues pruned to eliminate duplicates Z: 25 37.153 2.269 0.717 0.669 0.958 0.708 CB 1.737 25 residues pruned to eliminate duplicates Z: 28 31.756 2.194 0.612 0.601 0.926 0.630 CB 1.694 28 residues pruned to eliminate duplicates Z: 27 33.976 2.209 0.677 0.603 0.923 0.538 CB 1.767 27 residues pruned to eliminate duplicates Z: 26 37.664 2.281 0.767 0.598 0.960 0.520 CB 1.774 26 residues pruned to eliminate duplicates Z: 27 34.766 2.244 0.779 0.622 0.923 0.577 CB 1.649 27 residues pruned to eliminate duplicates Z: 6 2.282 1.611 0.107 0.403 0.800 0.600 CB 0.793 6 residues pruned to eliminate duplicates Z: 13 8.575 2.144 -0.074 0.530 0.917 0.500 CB 1.321 14 residues pruned to eliminate duplicates 338 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 7 D: 13 E: 16 F: 6 G: 9 H: 14 I: 14 J: 12 K: 7 L: 10 M: 40 N: 82 O: 17 P: 20 Q: 43 R: 10 CC for partial structure against native data = 23.77 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.483, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2905 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 574 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 32.626 2.022 0.503 0.903 0.972 0.639 CA 1.312 B: 17 28.307 2.146 0.709 0.869 0.938 0.750 CB 1.503 17 residues pruned to eliminate duplicates C: 13 22.294 1.975 0.894 0.822 1.000 0.667 CB 1.302 13 residues pruned to eliminate duplicates D: 17 21.830 2.042 0.571 0.741 0.875 0.562 CB 1.566 E: 11 18.073 2.048 0.591 0.856 1.000 0.400 CA 1.294 F: 37 32.241 1.890 0.774 0.850 0.917 0.722 CA 1.295 29 residues pruned to eliminate duplicates G: 9 11.597 1.927 0.412 0.854 1.000 0.875 CA 1.113 H: 18 11.339 1.770 0.643 0.350 0.824 0.412 N 1.351 I: 10 8.498 1.880 0.563 0.563 0.778 0.556 N 1.165 J: 17 20.269 2.053 0.332 0.872 0.938 0.562 CB 1.441 17 residues pruned to eliminate duplicates K: 17 22.745 2.064 0.593 0.833 0.938 0.875 CB 1.384 17 residues pruned to eliminate duplicates L: 9 8.963 2.009 0.293 0.739 0.875 0.625 CB 1.125 M: 29 19.640 1.952 0.356 0.586 0.929 0.643 CA 1.390 N: 18 21.286 1.934 0.469 0.851 1.000 0.824 CB 1.345 17 residues pruned to eliminate duplicates O: 30 23.523 1.856 0.495 0.818 0.931 0.690 CA 1.283 21 residues pruned to eliminate duplicates P: 35 37.614 1.972 0.775 0.890 1.000 0.735 CA 1.326 34 residues pruned to eliminate duplicates Q: 45 30.841 1.942 0.416 0.885 0.955 0.727 CA 1.279 45 residues pruned to eliminate duplicates R: 20 14.976 1.927 0.499 0.497 0.895 0.579 CA 1.333 S: 12 8.015 2.062 0.139 0.476 1.000 0.545 CB 1.054 T: 10 16.231 2.068 0.458 0.886 1.000 1.000 CA 1.294 U: 34 36.218 2.009 0.812 0.863 0.970 0.364 CA 1.310 34 residues pruned to eliminate duplicates V: 28 23.920 1.923 0.307 0.862 0.963 0.815 CA 1.396 28 residues pruned to eliminate duplicates W: 15 7.427 1.873 0.199 0.377 0.857 0.357 CA 1.175 X: 9 8.768 1.818 0.417 0.501 0.875 0.625 CB 1.374 Y: 24 28.877 1.920 0.674 0.883 0.957 0.696 CA 1.416 24 residues pruned to eliminate duplicates Z: 13 29.464 2.092 1.245 0.882 0.917 0.250 CB 1.429 18 residues pruned to eliminate duplicates Z: 33 37.855 1.993 0.975 0.905 0.906 0.500 CA 1.335 33 residues pruned to eliminate duplicates Z: 9 11.403 1.808 0.653 0.844 0.875 0.750 CA 1.148 9 residues pruned to eliminate duplicates Z: 11 19.822 2.087 0.832 0.872 1.000 0.700 CA 1.195 11 residues pruned to eliminate duplicates Z: 28 26.166 1.866 0.385 0.922 1.000 0.963 CA 1.370 28 residues pruned to eliminate duplicates Z: 6 2.616 1.236 0.208 0.509 0.800 0.800 C 0.970 Z: 7 13.103 1.764 0.569 0.798 1.000 0.833 N 1.490 Z: 20 12.548 1.700 0.437 0.775 0.789 0.526 CA 1.171 Z: 23 25.673 1.967 0.495 0.891 0.955 0.864 CA 1.402 23 residues pruned to eliminate duplicates Z: 31 35.606 2.000 0.979 0.811 0.967 0.600 CA 1.296 33 residues pruned to eliminate duplicates Z: 15 11.684 1.779 0.393 0.553 1.000 0.857 CA 1.197 15 residues pruned to eliminate duplicates Z: 13 21.228 2.024 1.003 0.822 0.917 0.333 CA 1.248 12 residues pruned to eliminate duplicates Z: 16 28.337 2.150 0.650 0.868 0.933 0.867 CB 1.615 16 residues pruned to eliminate duplicates Z: 9 9.511 1.718 0.649 0.636 0.875 0.625 N 1.194 9 residues pruned to eliminate duplicates Z: 33 19.416 1.921 0.540 0.495 0.906 0.531 CA 1.287 24 residues pruned to eliminate duplicates Z: 12 16.052 1.792 0.787 0.815 0.909 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 15 15.052 1.730 0.534 0.877 1.000 0.786 CB 1.101 Z: 14 9.461 1.652 0.517 0.519 0.846 0.538 N 1.214 14 residues pruned to eliminate duplicates Z: 12 15.794 1.985 1.168 0.843 0.818 0.455 CA 1.008 12 residues pruned to eliminate duplicates Z: 13 17.196 2.021 0.578 0.807 0.917 0.250 CA 1.299 13 residues pruned to eliminate duplicates Z: 13 15.164 1.768 0.476 0.878 1.000 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 24 18.044 1.983 0.474 0.497 0.913 0.652 CA 1.414 16 residues pruned to eliminate duplicates Z: 17 24.951 1.989 0.607 0.869 0.938 0.812 CA 1.521 17 residues pruned to eliminate duplicates Z: 15 21.689 1.852 0.987 0.895 0.929 0.643 CB 1.216 20 residues pruned to eliminate duplicates Z: 23 13.397 1.920 0.310 0.543 0.909 0.727 CB 1.198 23 residues pruned to eliminate duplicates Z: 7 2.005 1.434 0.818 0.268 0.500 0.500 N 0.819 Z: 13 15.932 1.976 0.829 0.875 0.917 0.583 CA 1.009 13 residues pruned to eliminate duplicates Z: 18 6.039 1.778 0.169 0.401 0.765 0.588 CB 1.023 13 residues pruned to eliminate duplicates Z: 14 18.447 1.770 0.708 0.861 0.923 0.538 CB 1.348 15 residues pruned to eliminate duplicates Z: 13 15.548 1.834 0.445 0.831 0.917 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 20 25.260 2.010 0.745 0.850 1.000 0.684 CA 1.224 20 residues pruned to eliminate duplicates Z: 20 28.148 1.773 1.061 0.886 1.000 0.789 CA 1.275 15 residues pruned to eliminate duplicates Z: 11 19.176 1.917 0.851 0.904 1.000 0.900 CA 1.218 11 residues pruned to eliminate duplicates Z: 12 15.256 1.869 0.759 0.758 0.909 0.545 CA 1.224 12 residues pruned to eliminate duplicates Z: 7 5.478 1.719 0.138 0.437 1.000 0.500 CB 1.220 Z: 13 12.609 1.824 0.619 0.833 0.833 0.583 CA 1.110 13 residues pruned to eliminate duplicates Z: 20 19.737 1.844 0.615 0.850 0.947 0.579 CB 1.189 20 residues pruned to eliminate duplicates Z: 16 23.605 1.844 0.865 0.891 1.000 0.467 CB 1.274 16 residues pruned to eliminate duplicates Z: 13 12.254 1.854 0.421 0.560 1.000 0.750 CA 1.266 13 residues pruned to eliminate duplicates Z: 25 33.197 2.166 0.711 0.667 0.958 0.667 CB 1.635 20 residues pruned to eliminate duplicates Z: 12 5.686 1.760 0.062 0.475 0.909 0.455 CB 1.035 9 residues pruned to eliminate duplicates Z: 12 4.917 1.514 0.262 0.345 0.818 0.455 CB 1.122 Z: 18 22.079 1.859 0.743 0.847 0.941 0.529 CB 1.303 18 residues pruned to eliminate duplicates Z: 11 14.902 2.064 0.613 0.829 0.800 0.400 CB 1.331 11 residues pruned to eliminate duplicates Z: 7 4.876 1.842 0.196 0.809 1.000 0.667 CB 0.690 7 residues pruned to eliminate duplicates Z: 10 19.102 2.091 0.707 0.895 1.000 0.889 CA 1.279 10 residues pruned to eliminate duplicates Z: 27 19.634 1.923 0.545 0.494 0.923 0.500 CA 1.412 27 residues pruned to eliminate duplicates Z: 18 11.881 1.899 0.216 0.426 1.000 0.588 CB 1.349 18 residues pruned to eliminate duplicates Z: 13 23.921 2.037 1.232 0.874 0.917 0.667 CA 1.206 13 residues pruned to eliminate duplicates Z: 28 37.376 2.027 0.956 0.858 0.963 0.593 CA 1.387 28 residues pruned to eliminate duplicates Z: 15 25.372 2.242 0.642 0.840 0.857 0.286 CB 1.604 15 residues pruned to eliminate duplicates Z: 27 24.431 1.981 0.415 0.887 1.000 0.846 CA 1.232 27 residues pruned to eliminate duplicates Z: 10 9.839 1.942 0.291 0.803 1.000 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 7 6.552 1.670 0.334 0.717 0.833 0.667 CA 1.185 Z: 11 7.955 1.901 0.140 0.610 0.900 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 15 15.489 1.863 0.769 0.891 0.714 0.500 CB 1.264 16 residues pruned to eliminate duplicates Z: 16 16.030 1.886 0.476 0.816 0.933 0.933 CA 1.209 16 residues pruned to eliminate duplicates Z: 8 12.501 1.940 0.314 0.625 1.000 0.571 CA 1.648 8 residues pruned to eliminate duplicates Z: 12 15.519 1.844 0.675 0.818 0.909 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 9 10.850 1.929 0.467 0.856 1.000 1.000 CA 1.000 9 residues pruned to eliminate duplicates Z: 12 15.555 1.905 0.652 0.832 0.909 0.636 CA 1.231 12 residues pruned to eliminate duplicates Z: 15 13.361 1.712 0.420 0.908 1.000 0.786 CB 1.043 15 residues pruned to eliminate duplicates Z: 8 4.821 1.750 0.292 0.429 0.857 0.571 CB 1.012 Z: 8 11.055 1.949 0.553 0.427 1.000 0.429 CA 1.489 8 residues pruned to eliminate duplicates Z: 7 2.536 1.736 0.022 0.457 0.667 0.333 CB 0.915 Z: 8 5.728 1.455 0.532 0.789 0.857 0.714 CB 0.879 Z: 6 6.303 1.827 0.319 0.461 1.000 0.400 CB 1.218 Z: 7 10.272 2.129 0.174 0.873 0.833 0.500 CA 1.466 7 residues pruned to eliminate duplicates Z: 23 18.885 1.890 0.437 0.655 1.000 0.727 CA 1.284 23 residues pruned to eliminate duplicates Z: 17 24.827 2.043 0.458 0.848 1.000 0.625 CB 1.546 17 residues pruned to eliminate duplicates Z: 7 15.291 2.017 0.692 0.782 1.000 0.833 CA 1.427 7 residues pruned to eliminate duplicates Z: 12 16.759 1.914 0.817 0.798 1.000 0.545 CA 1.119 12 residues pruned to eliminate duplicates Z: 9 6.637 1.396 0.376 0.813 1.000 0.750 N 0.930 9 residues pruned to eliminate duplicates Z: 18 16.403 2.081 0.383 0.482 0.882 0.647 CA 1.595 18 residues pruned to eliminate duplicates Z: 21 22.557 2.009 0.399 0.871 1.000 0.700 CA 1.308 21 residues pruned to eliminate duplicates Z: 8 5.249 1.468 0.637 0.411 1.000 0.429 CB 0.906 Z: 19 17.447 1.882 0.407 0.841 0.944 0.722 CB 1.227 19 residues pruned to eliminate duplicates Z: 6 3.604 1.626 0.325 0.299 0.800 0.400 CA 1.171 Z: 11 15.241 1.909 0.552 0.906 1.000 0.600 CA 1.158 11 residues pruned to eliminate duplicates Z: 6 7.160 1.618 0.615 0.831 0.800 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 8 4.548 1.695 0.509 0.496 0.714 0.571 CB 0.945 Z: 13 12.921 1.801 0.676 0.813 0.917 0.667 CA 1.027 13 residues pruned to eliminate duplicates Z: 7 8.112 1.851 0.293 0.555 1.000 0.667 CB 1.311 6 residues pruned to eliminate duplicates Z: 9 10.394 1.735 0.569 0.590 0.875 0.750 CA 1.415 Z: 11 11.734 2.008 0.318 0.513 1.000 0.400 CB 1.384 15 residues pruned to eliminate duplicates Z: 9 8.117 1.783 0.601 0.781 0.875 0.625 CA 0.897 9 residues pruned to eliminate duplicates Z: 15 23.824 2.018 0.752 0.749 0.929 0.857 CA 1.553 15 residues pruned to eliminate duplicates Z: 27 21.622 1.921 0.448 0.626 0.962 0.692 CA 1.408 27 residues pruned to eliminate duplicates Z: 14 15.757 1.913 0.547 0.855 0.923 0.538 CA 1.181 14 residues pruned to eliminate duplicates Z: 8 5.545 1.760 0.052 0.655 1.000 0.429 CB 0.980 Z: 9 5.814 1.733 0.165 0.695 0.875 0.500 CB 0.973 8 residues pruned to eliminate duplicates Z: 11 13.604 1.837 0.817 0.782 0.800 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 14 12.886 1.904 0.498 0.745 0.923 0.692 CA 1.090 14 residues pruned to eliminate duplicates Z: 17 11.513 1.614 0.483 0.535 0.938 0.688 CB 1.239 12 residues pruned to eliminate duplicates Z: 8 11.731 1.920 0.468 0.897 1.000 1.000 CA 1.126 6 residues pruned to eliminate duplicates Z: 6 4.176 1.447 0.163 0.770 0.800 0.800 CA 1.092 6 residues pruned to eliminate duplicates Z: 13 10.555 1.895 0.533 0.659 0.750 0.500 CA 1.207 13 residues pruned to eliminate duplicates Z: 22 20.937 1.968 0.574 0.651 0.952 0.619 CA 1.345 22 residues pruned to eliminate duplicates Z: 29 25.178 2.010 0.679 0.572 0.857 0.286 CB 1.535 29 residues pruned to eliminate duplicates Z: 16 13.637 1.800 0.293 0.873 0.933 0.800 CB 1.181 16 residues pruned to eliminate duplicates Z: 12 14.733 1.866 0.432 0.835 1.000 0.909 CA 1.245 12 residues pruned to eliminate duplicates Z: 9 3.369 1.669 0.161 0.399 0.625 0.375 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 2.639 1.437 0.346 0.287 0.667 0.667 CA 1.062 Z: 7 2.028 1.712 0.097 0.399 0.500 0.333 CB 0.981 Z: 21 19.910 1.671 0.759 0.853 0.950 0.600 CB 1.178 20 residues pruned to eliminate duplicates Z: 17 17.924 2.046 0.548 0.625 0.875 0.375 CB 1.437 17 residues pruned to eliminate duplicates Z: 20 22.093 1.771 0.958 0.836 0.947 0.632 CB 1.155 20 residues pruned to eliminate duplicates Z: 10 26.870 2.079 1.012 0.884 1.000 0.444 CB 1.547 10 residues pruned to eliminate duplicates Z: 15 21.486 1.858 0.892 0.897 0.929 0.500 CB 1.259 17 residues pruned to eliminate duplicates 6 1.531 1.416 -0.084 0.292 0.800 0.400 O 0.834 ? Z: 14 14.644 1.872 0.525 0.741 0.923 0.615 CA 1.243 14 residues pruned to eliminate duplicates Z: 13 22.861 2.018 1.048 0.851 1.000 0.750 CA 1.181 13 residues pruned to eliminate duplicates Z: 10 16.486 1.925 0.706 0.689 1.000 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 9 10.935 1.951 0.236 0.809 1.000 1.000 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 2.926 1.519 0.327 0.219 0.750 0.125 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 8.574 1.814 0.209 0.710 0.875 0.750 CB 1.306 Z: 11 18.354 1.923 0.734 0.900 1.000 0.900 CA 1.243 11 residues pruned to eliminate duplicates Z: 10 9.848 2.042 0.247 0.594 0.889 0.556 CB 1.326 10 residues pruned to eliminate duplicates Z: 13 13.639 1.830 0.797 0.831 0.833 0.750 CA 1.079 13 residues pruned to eliminate duplicates Z: 14 9.474 1.798 0.254 0.636 0.846 0.615 CA 1.212 11 residues pruned to eliminate duplicates Z: 23 19.728 1.881 0.629 0.846 1.000 0.818 CA 1.020 23 residues pruned to eliminate duplicates Z: 9 6.292 1.707 0.082 0.430 1.000 0.375 C 1.295 10 residues pruned to eliminate duplicates Z: 7 7.162 1.726 0.426 0.812 1.000 0.333 CB 0.905 7 residues pruned to eliminate duplicates Z: 7 4.968 1.754 0.404 0.414 1.000 0.500 CB 0.901 6 1.913 1.499 -0.090 0.643 0.800 0.600 CB 0.686 ? Z: 16 15.357 1.677 0.708 0.825 0.933 0.600 CB 1.119 16 residues pruned to eliminate duplicates Z: 42 37.392 2.058 0.644 0.854 0.902 0.610 CA 1.413 42 residues pruned to eliminate duplicates Z: 15 13.087 1.731 0.484 0.882 1.000 0.714 CB 0.985 15 residues pruned to eliminate duplicates Z: 15 16.259 1.847 0.523 0.887 0.929 0.429 CB 1.200 13 residues pruned to eliminate duplicates Z: 8 5.295 1.596 0.391 0.758 1.000 0.571 CB 0.716 7 residues pruned to eliminate duplicates Z: 7 5.312 1.562 0.199 0.806 0.667 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 16 14.749 1.825 0.496 0.843 0.800 0.400 CB 1.299 16 residues pruned to eliminate duplicates Z: 6 2.651 1.539 0.227 0.403 0.600 0.400 C 1.159 Z: 20 17.245 1.664 0.570 0.843 1.000 0.684 CB 1.128 21 residues pruned to eliminate duplicates Z: 12 5.302 1.710 0.010 0.525 0.727 0.273 N 1.242 11 residues pruned to eliminate duplicates Z: 7 6.290 1.883 0.105 0.489 0.833 0.667 CB 1.497 7 residues pruned to eliminate duplicates Z: 40 23.195 1.973 0.471 0.577 0.923 0.590 CA 1.287 40 residues pruned to eliminate duplicates Z: 14 9.621 1.764 0.333 0.591 1.000 0.846 CB 1.039 11 residues pruned to eliminate duplicates 6 1.581 1.475 0.235 0.398 0.800 0.400 CB 0.540 ? Z: 6 4.662 1.444 0.278 0.790 0.800 0.600 CA 1.095 Z: 9 14.108 2.033 0.575 0.814 0.875 0.875 CA 1.355 9 residues pruned to eliminate duplicates Z: 13 5.991 1.566 0.478 0.376 0.833 0.500 CB 1.024 8 residues pruned to eliminate duplicates Z: 7 5.852 1.948 -0.044 0.741 0.833 0.667 CB 1.240 Z: 14 10.675 1.742 0.555 0.810 0.846 0.385 CA 0.986 14 residues pruned to eliminate duplicates Z: 7 5.327 1.572 0.429 0.445 0.833 0.667 CA 1.230 5 residues pruned to eliminate duplicates Z: 9 3.123 1.600 0.631 0.227 0.625 0.125 N 0.931 Z: 11 8.102 1.552 0.170 0.814 1.000 0.900 N 1.074 8 residues pruned to eliminate duplicates Z: 9 5.585 1.822 0.309 0.643 0.750 0.500 CB 0.966 9 residues pruned to eliminate duplicates Z: 8 11.023 2.046 0.451 0.575 0.857 0.857 CB 1.524 8 residues pruned to eliminate duplicates Z: 14 11.517 1.752 0.431 0.805 0.923 0.692 CA 1.058 10 residues pruned to eliminate duplicates Z: 25 25.739 1.935 0.834 0.839 0.958 0.542 CA 1.154 25 residues pruned to eliminate duplicates Z: 15 14.105 1.789 0.522 0.873 0.929 0.571 CB 1.086 14 residues pruned to eliminate duplicates Z: 8 7.857 1.852 0.219 0.904 1.000 0.857 CB 0.937 8 residues pruned to eliminate duplicates Z: 12 16.987 2.025 0.685 0.833 0.909 0.636 CA 1.238 12 residues pruned to eliminate duplicates Z: 13 16.255 1.795 0.434 0.892 1.000 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 11.617 1.951 0.500 0.817 1.000 0.556 CA 1.005 10 residues pruned to eliminate duplicates 6 1.622 1.506 0.077 0.311 0.600 0.400 CB 0.919 ? Z: 17 12.867 1.818 0.459 0.740 0.875 0.688 CB 1.118 15 residues pruned to eliminate duplicates 6 1.423 1.276 0.109 0.385 0.800 0.400 O 0.636 ? Z: 10 5.744 1.685 0.377 0.383 0.889 0.556 CB 1.052 7 residues pruned to eliminate duplicates Z: 21 19.751 2.092 0.434 0.561 0.950 0.600 CB 1.461 21 residues pruned to eliminate duplicates Z: 16 17.641 1.814 0.716 0.846 0.867 0.467 CB 1.255 17 residues pruned to eliminate duplicates Z: 20 23.676 2.156 0.376 0.615 0.947 0.421 CB 1.734 20 residues pruned to eliminate duplicates Z: 24 10.990 1.822 0.182 0.405 0.913 0.435 CA 1.287 24 residues pruned to eliminate duplicates Z: 6 4.438 1.678 -0.093 0.670 0.800 0.600 CA 1.393 Z: 16 17.145 1.818 0.581 0.844 0.867 0.667 CA 1.322 16 residues pruned to eliminate duplicates Z: 6 7.513 1.585 0.675 0.595 1.000 0.600 N 1.157 Z: 8 6.696 1.819 -0.274 0.786 1.000 0.857 C 1.491 5 residues pruned to eliminate duplicates Z: 11 10.027 1.621 0.269 0.843 1.000 0.800 N 1.148 11 residues pruned to eliminate duplicates Z: 15 17.085 1.938 0.589 0.814 0.857 0.786 CA 1.317 15 residues pruned to eliminate duplicates Z: 8 9.442 1.549 0.485 0.854 1.000 1.000 N 1.146 8 residues pruned to eliminate duplicates Z: 8 4.316 1.591 0.598 0.361 0.714 0.429 CA 1.043 Z: 8 2.760 1.448 0.106 0.363 0.857 0.429 CB 0.881 Z: 6 2.372 1.172 0.798 0.662 1.000 0.400 N 0.433 Z: 23 14.736 1.919 0.341 0.476 0.955 0.500 CA 1.311 23 residues pruned to eliminate duplicates Z: 16 14.055 1.796 0.427 0.821 1.000 0.667 CA 1.072 16 residues pruned to eliminate duplicates Z: 7 3.352 1.450 0.325 0.392 1.000 0.833 CB 0.799 6 1.868 1.099 0.463 0.803 0.800 0.600 CA 0.499 ? Z: 9 6.251 1.862 0.194 0.575 0.750 0.500 CA 1.233 9 residues pruned to eliminate duplicates Z: 8 15.573 1.912 1.027 0.909 1.000 1.000 CA 1.078 7 residues pruned to eliminate duplicates Z: 6 7.542 1.856 0.052 0.863 1.000 1.000 CB 1.267 14 residues pruned to eliminate duplicates Z: 6 4.292 1.645 0.740 0.494 0.800 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 9 6.532 1.645 -0.012 0.671 0.875 0.625 N 1.387 9 residues pruned to eliminate duplicates Z: 8 2.733 1.457 0.630 0.211 0.857 0.571 CB 0.714 Z: 16 19.760 1.949 0.297 0.848 1.000 0.600 CA 1.497 16 residues pruned to eliminate duplicates Z: 8 5.579 1.646 0.070 0.655 0.857 0.571 CB 1.209 Z: 7 7.128 1.747 0.224 0.731 0.833 0.833 CB 1.326 6 1.558 1.207 0.635 0.413 0.600 0.400 C 0.644 ? Z: 7 8.889 1.488 0.858 0.560 1.000 0.500 N 1.239 7 residues pruned to eliminate duplicates Z: 6 6.356 1.400 0.618 0.752 1.000 0.800 CB 1.003 Z: 9 5.959 1.500 0.505 0.610 0.875 0.500 CA 0.961 Z: 10 6.141 1.526 0.318 0.442 0.778 0.556 CA 1.389 10 residues pruned to eliminate duplicates Z: 15 16.901 1.850 0.794 0.796 0.929 0.571 CA 1.131 15 residues pruned to eliminate duplicates Z: 7 8.841 1.746 0.288 0.607 1.000 0.667 O 1.450 6 residues pruned to eliminate duplicates 6 1.978 1.350 -0.007 0.408 0.800 0.400 N 0.909 ? Z: 14 5.320 1.912 0.065 0.346 0.846 0.615 CB 1.012 16 residues pruned to eliminate duplicates Z: 10 9.084 1.826 0.570 0.403 0.889 0.444 CB 1.316 10 residues pruned to eliminate duplicates Z: 11 17.927 1.906 0.708 0.875 1.000 0.700 CA 1.267 11 residues pruned to eliminate duplicates Z: 8 5.006 1.772 0.245 0.369 0.714 0.286 N 1.382 Z: 11 13.244 1.661 0.350 0.918 1.000 1.000 CB 1.317 11 residues pruned to eliminate duplicates Z: 9 9.940 1.900 0.457 0.862 1.000 0.875 CB 0.931 9 residues pruned to eliminate duplicates Z: 44 30.070 1.939 0.575 0.589 0.907 0.628 CB 1.519 46 residues pruned to eliminate duplicates Z: 6 2.200 1.369 0.336 0.389 0.800 0.600 CB 0.757 Z: 12 11.001 1.717 0.430 0.729 0.909 0.455 CA 1.209 13 residues pruned to eliminate duplicates Z: 15 14.410 1.797 0.633 0.765 0.929 0.714 CA 1.117 15 residues pruned to eliminate duplicates Z: 13 14.025 1.978 0.530 0.514 1.000 0.500 CB 1.319 14 residues pruned to eliminate duplicates Z: 15 5.786 1.584 0.135 0.331 0.929 0.429 CB 1.114 Z: 13 12.035 1.813 0.703 0.400 1.000 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 13.318 1.885 0.248 0.799 0.929 0.857 CA 1.255 15 residues pruned to eliminate duplicates Z: 6 4.683 1.682 0.421 0.616 1.000 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 9 5.290 1.884 0.033 0.861 0.875 0.875 CA 0.807 9 residues pruned to eliminate duplicates 6 1.865 1.512 -0.039 0.363 0.600 0.400 O 1.110 ? Z: 24 14.860 1.760 0.518 0.545 0.913 0.609 CB 1.215 21 residues pruned to eliminate duplicates Z: 16 24.807 2.084 0.612 0.779 0.933 0.600 CA 1.598 16 residues pruned to eliminate duplicates Z: 11 4.542 1.590 0.716 0.289 0.600 0.300 CB 1.112 Z: 6 3.627 1.568 0.290 0.586 1.000 0.600 CB 0.739 Z: 6 4.275 1.498 0.359 0.685 0.800 0.800 CB 0.991 6 1.951 1.710 0.493 0.723 0.800 0.600 CB 0.349 ? Z: 21 15.862 1.882 0.569 0.567 0.750 0.350 N 1.501 21 residues pruned to eliminate duplicates Z: 9 5.338 1.524 0.313 0.590 0.875 0.500 CB 0.990 9 residues pruned to eliminate duplicates Z: 10 5.941 1.502 0.436 0.688 0.889 0.556 CB 0.869 9 residues pruned to eliminate duplicates Z: 7 7.245 1.563 0.592 0.637 1.000 0.667 CA 1.044 Z: 12 8.195 1.992 0.120 0.647 0.818 0.636 CA 1.181 12 residues pruned to eliminate duplicates Z: 16 9.414 1.642 0.365 0.506 0.933 0.667 CB 1.155 16 residues pruned to eliminate duplicates Z: 7 4.767 1.536 0.049 0.717 1.000 0.667 C 0.993 5 residues pruned to eliminate duplicates Z: 8 8.917 1.533 0.640 0.519 1.000 0.714 N 1.315 7 residues pruned to eliminate duplicates Z: 13 5.861 1.949 0.009 0.401 0.917 0.750 CB 1.041 13 residues pruned to eliminate duplicates Z: 15 24.602 2.146 1.003 0.849 0.857 0.357 CB 1.323 15 residues pruned to eliminate duplicates Z: 11 6.691 1.492 0.378 0.801 0.700 0.500 CA 1.130 Z: 6 2.275 1.128 0.822 0.758 0.800 0.400 CA 0.492 Z: 7 8.776 1.866 0.102 0.543 1.000 0.500 CA 1.670 16 residues pruned to eliminate duplicates Z: 14 7.124 1.762 0.645 0.212 0.769 0.615 CA 1.245 14 residues pruned to eliminate duplicates Z: 10 12.199 1.467 0.785 0.866 1.000 0.778 CB 1.136 22 residues pruned to eliminate duplicates 6 1.633 1.355 0.067 0.496 0.800 0.600 C 0.634 ? Z: 32 23.624 1.812 0.659 0.764 0.968 0.581 CA 1.153 41 residues pruned to eliminate duplicates Z: 11 5.452 1.653 0.396 0.470 0.700 0.600 CA 1.101 11 residues pruned to eliminate duplicates Z: 6 2.995 1.502 0.290 0.325 0.800 0.400 N 1.047 Z: 8 2.349 1.518 0.020 0.299 0.571 0.429 C 1.256 Z: 21 12.481 1.841 0.489 0.586 0.800 0.700 CB 1.172 21 residues pruned to eliminate duplicates Z: 7 3.971 1.427 0.382 0.588 1.000 0.667 CB 0.755 7 residues pruned to eliminate duplicates Z: 7 3.426 1.670 0.441 0.230 0.667 0.667 CA 1.194 Z: 8 3.662 1.498 0.244 0.295 0.857 0.571 CB 1.090 Z: 8 4.195 1.594 0.328 0.322 0.714 0.571 O 1.276 Z: 6 2.066 1.435 0.148 0.299 0.800 0.600 CB 0.877 Z: 18 17.010 1.891 0.335 0.772 1.000 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 8 8.339 1.692 0.411 0.606 1.000 0.857 CB 1.194 14 residues pruned to eliminate duplicates Z: 9 2.620 1.503 0.360 0.294 0.625 0.375 O 0.913 9 residues pruned to eliminate duplicates Z: 9 10.438 1.541 1.005 0.712 0.875 0.375 CA 1.126 9 residues pruned to eliminate duplicates Z: 8 3.391 1.607 0.270 0.320 0.714 0.429 CB 1.073 Z: 6 5.454 1.801 0.647 0.475 0.800 0.400 CB 1.054 Z: 8 4.229 1.276 0.888 0.284 0.857 0.429 N 0.987 Z: 7 7.546 1.677 0.680 0.574 1.000 0.667 CB 1.018 7 residues pruned to eliminate duplicates Z: 9 11.570 1.764 0.807 0.831 1.000 0.625 CA 0.965 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.400 1.819 0.391 0.428 1.000 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 8.489 1.810 0.448 0.440 1.000 0.857 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 3.487 1.491 0.288 0.301 1.000 0.600 CA 1.014 6 residues pruned to eliminate duplicates Z: 15 14.505 1.707 0.392 0.887 1.000 0.786 CB 1.176 15 residues pruned to eliminate duplicates Z: 14 16.666 1.802 0.696 0.813 0.846 0.538 CB 1.361 14 residues pruned to eliminate duplicates Z: 14 16.247 1.806 0.567 0.788 0.923 0.692 CB 1.340 14 residues pruned to eliminate duplicates Z: 19 14.200 1.762 0.480 0.706 0.944 0.611 CB 1.126 19 residues pruned to eliminate duplicates Z: 14 16.459 1.770 0.640 0.903 1.000 0.769 CB 1.121 14 residues pruned to eliminate duplicates Z: 13 12.793 1.672 0.620 0.884 0.917 0.667 CB 1.075 13 residues pruned to eliminate duplicates Z: 14 15.569 1.779 0.627 0.841 0.923 0.538 CB 1.205 14 residues pruned to eliminate duplicates Z: 30 17.146 1.742 0.549 0.586 0.931 0.586 CB 1.167 31 residues pruned to eliminate duplicates Z: 15 13.535 1.787 0.479 0.820 0.857 0.571 CB 1.210 15 residues pruned to eliminate duplicates Z: 17 13.135 1.708 0.412 0.732 0.938 0.625 CB 1.178 17 residues pruned to eliminate duplicates Z: 15 16.697 1.736 0.580 0.865 1.000 0.571 CB 1.192 16 residues pruned to eliminate duplicates Z: 6 3.350 1.635 0.078 0.239 1.000 0.600 CA 1.150 6 residues pruned to eliminate duplicates Z: 17 10.653 1.572 0.571 0.431 1.000 0.688 CA 1.158 17 residues pruned to eliminate duplicates Z: 9 11.263 1.899 0.436 0.518 1.000 0.500 CB 1.435 9 residues pruned to eliminate duplicates Z: 16 11.904 1.647 0.658 0.528 0.867 0.600 CB 1.263 21 residues pruned to eliminate duplicates Z: 6 3.557 1.560 0.246 0.305 1.000 0.400 CA 1.016 6 residues pruned to eliminate duplicates Z: 11 10.190 1.757 0.420 0.504 0.900 0.700 N 1.430 10 residues pruned to eliminate duplicates Z: 14 19.268 1.916 0.984 0.772 0.923 0.308 CA 1.197 15 residues pruned to eliminate duplicates Z: 18 14.821 1.734 0.622 0.798 0.941 0.647 CA 1.046 18 residues pruned to eliminate duplicates Z: 13 16.887 1.927 0.741 0.810 1.000 0.417 CA 1.109 13 residues pruned to eliminate duplicates Z: 21 14.503 1.811 0.901 0.499 0.750 0.400 CA 1.256 21 residues pruned to eliminate duplicates Z: 15 19.654 1.918 0.923 0.627 1.000 0.357 CA 1.264 15 residues pruned to eliminate duplicates Z: 14 19.092 1.933 0.856 0.824 0.923 0.385 CA 1.208 14 residues pruned to eliminate duplicates Z: 13 15.859 1.962 0.899 0.799 0.833 0.417 CA 1.135 13 residues pruned to eliminate duplicates Z: 14 16.723 1.938 0.941 0.706 0.846 0.385 CA 1.209 14 residues pruned to eliminate duplicates Z: 15 16.893 1.945 0.935 0.577 0.929 0.357 CA 1.199 15 residues pruned to eliminate duplicates Z: 14 18.416 1.940 0.823 0.756 0.923 0.308 CA 1.246 14 residues pruned to eliminate duplicates Z: 14 14.324 1.940 0.799 0.667 0.846 0.308 CA 1.153 14 residues pruned to eliminate duplicates Z: 13 20.809 2.072 0.939 0.749 1.000 0.333 CA 1.197 13 residues pruned to eliminate duplicates Z: 18 8.855 1.593 0.438 0.548 0.824 0.706 CB 1.086 11 residues pruned to eliminate duplicates Z: 7 4.431 1.666 0.409 0.565 0.833 0.500 CA 0.869 7 residues pruned to eliminate duplicates Z: 17 4.757 1.496 0.374 0.375 0.812 0.562 CB 0.814 37 residues pruned to eliminate duplicates Z: 11 6.665 1.613 0.162 0.492 0.900 0.400 CB 1.260 Z: 9 7.268 1.496 0.715 0.769 0.875 0.750 CA 0.902 11 residues pruned to eliminate duplicates Z: 11 6.871 1.672 0.342 0.530 0.800 0.500 CA 1.176 9 residues pruned to eliminate duplicates Z: 8 7.339 1.554 0.613 0.637 1.000 0.571 CB 0.974 10 residues pruned to eliminate duplicates Z: 25 12.978 1.633 0.596 0.483 0.792 0.625 CA 1.307 29 residues pruned to eliminate duplicates Z: 11 9.991 1.549 0.794 0.675 0.900 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 11 9.348 1.610 0.473 0.551 1.000 0.500 CA 1.186 11 residues pruned to eliminate duplicates Z: 7 5.198 1.575 0.535 0.396 0.833 0.333 CA 1.175 7 residues pruned to eliminate duplicates Z: 13 6.081 1.536 0.436 0.507 0.667 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 13 7.537 1.683 0.211 0.358 0.917 0.417 CA 1.357 Z: 7 2.582 1.302 0.069 0.322 1.000 0.167 CB 0.921 7 residues pruned to eliminate duplicates Z: 9 7.303 1.829 0.270 0.346 0.875 0.500 O 1.501 9 residues pruned to eliminate duplicates Z: 13 7.135 1.634 0.258 0.336 0.917 0.250 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 4.267 1.655 -0.070 0.395 0.857 0.286 CA 1.366 8 residues pruned to eliminate duplicates Z: 9 5.911 1.718 0.361 0.410 0.875 0.500 N 1.122 7 residues pruned to eliminate duplicates Z: 10 6.840 1.578 0.332 0.718 0.889 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 17 7.531 1.451 0.481 0.361 0.875 0.312 CA 1.162 25 residues pruned to eliminate duplicates Z: 8 7.412 1.543 0.418 0.863 1.000 0.429 CA 0.939 8 residues pruned to eliminate duplicates Z: 9 5.097 1.485 0.459 0.567 0.750 0.250 N 1.040 9 residues pruned to eliminate duplicates Z: 9 5.355 1.517 0.456 0.558 0.875 0.125 CA 0.926 9 residues pruned to eliminate duplicates Z: 12 11.240 1.473 0.577 0.651 1.000 0.364 CA 1.267 11 residues pruned to eliminate duplicates Z: 10 9.692 1.573 0.569 0.819 0.889 0.556 N 1.117 10 residues pruned to eliminate duplicates Z: 12 9.694 1.492 0.601 0.736 0.818 0.545 N 1.211 11 residues pruned to eliminate duplicates Z: 11 8.465 1.415 0.602 0.752 1.000 0.800 CA 0.943 11 residues pruned to eliminate duplicates Z: 25 16.990 1.859 0.537 0.494 0.917 0.583 CA 1.332 25 residues pruned to eliminate duplicates Z: 39 23.113 2.009 0.445 0.557 0.947 0.579 CA 1.290 39 residues pruned to eliminate duplicates Z: 23 17.531 2.003 0.563 0.528 0.864 0.591 CA 1.346 23 residues pruned to eliminate duplicates Z: 19 12.344 1.959 0.465 0.427 0.944 0.556 CA 1.158 19 residues pruned to eliminate duplicates Z: 6 2.896 1.834 0.641 0.102 0.800 0.200 CB 0.894 6 residues pruned to eliminate duplicates Z: 24 17.637 1.955 0.459 0.486 0.957 0.609 CA 1.367 24 residues pruned to eliminate duplicates Z: 19 15.295 1.924 0.637 0.481 0.889 0.444 CA 1.313 19 residues pruned to eliminate duplicates Z: 27 17.485 1.861 0.519 0.673 0.846 0.462 CA 1.222 27 residues pruned to eliminate duplicates Z: 19 11.473 1.968 0.078 0.508 0.889 0.722 N 1.422 19 residues pruned to eliminate duplicates Z: 30 21.287 2.023 0.544 0.504 0.897 0.586 CA 1.405 31 residues pruned to eliminate duplicates Z: 10 12.272 1.905 0.884 0.795 0.889 0.556 CA 0.990 10 residues pruned to eliminate duplicates Z: 34 18.913 1.981 0.452 0.427 0.909 0.455 CA 1.358 34 residues pruned to eliminate duplicates Z: 24 12.499 1.882 0.402 0.499 0.870 0.478 CA 1.138 24 residues pruned to eliminate duplicates Z: 24 21.045 2.023 0.662 0.507 0.957 0.652 CA 1.355 24 residues pruned to eliminate duplicates Z: 19 7.257 1.815 0.524 0.492 0.611 0.278 CA 1.020 34 residues pruned to eliminate duplicates Z: 28 18.432 1.977 0.519 0.535 0.926 0.519 CA 1.233 28 residues pruned to eliminate duplicates Z: 27 20.893 1.998 0.570 0.499 0.923 0.538 CA 1.417 27 residues pruned to eliminate duplicates Z: 37 16.658 1.866 0.515 0.429 0.861 0.444 CA 1.228 37 residues pruned to eliminate duplicates Z: 39 25.820 2.038 0.466 0.591 0.947 0.658 CA 1.357 38 residues pruned to eliminate duplicates Z: 13 12.637 1.810 0.797 0.681 0.833 0.583 CA 1.139 13 residues pruned to eliminate duplicates Z: 13 4.320 1.834 0.207 0.225 0.833 0.333 CB 0.932 13 residues pruned to eliminate duplicates Z: 21 15.904 1.926 0.599 0.488 0.900 0.400 CB 1.299 21 residues pruned to eliminate duplicates Z: 15 5.470 1.803 0.368 0.249 0.714 0.214 CB 1.108 15 residues pruned to eliminate duplicates Z: 19 14.541 1.923 0.608 0.533 0.833 0.333 CB 1.287 19 residues pruned to eliminate duplicates Z: 28 21.907 1.977 0.656 0.654 0.852 0.407 CA 1.310 28 residues pruned to eliminate duplicates Z: 16 16.368 1.992 0.528 0.624 1.000 0.467 CA 1.235 16 residues pruned to eliminate duplicates Z: 40 23.760 1.941 0.533 0.613 0.846 0.487 CA 1.357 40 residues pruned to eliminate duplicates Z: 13 13.273 2.074 0.327 0.647 0.917 0.583 CA 1.324 13 residues pruned to eliminate duplicates Z: 14 13.890 2.007 0.328 0.680 1.000 0.615 CA 1.225 14 residues pruned to eliminate duplicates Z: 13 15.822 2.116 0.349 0.666 1.000 0.583 CA 1.373 13 residues pruned to eliminate duplicates Z: 19 12.900 1.896 0.474 0.618 0.833 0.333 CB 1.169 19 residues pruned to eliminate duplicates Z: 21 15.083 1.998 0.580 0.574 0.850 0.400 CB 1.170 21 residues pruned to eliminate duplicates Z: 14 15.291 2.056 0.592 0.660 0.846 0.462 CB 1.320 14 residues pruned to eliminate duplicates Z: 14 14.859 1.998 0.544 0.620 0.846 0.538 CA 1.409 15 residues pruned to eliminate duplicates Z: 18 19.105 1.936 0.581 0.755 0.941 0.529 CA 1.282 18 residues pruned to eliminate duplicates Z: 33 24.060 2.047 0.354 0.616 0.938 0.500 CB 1.468 32 residues pruned to eliminate duplicates Z: 14 23.736 1.922 0.797 0.880 1.000 0.538 CA 1.381 14 residues pruned to eliminate duplicates Z: 28 21.334 2.014 0.354 0.644 0.889 0.556 CB 1.480 28 residues pruned to eliminate duplicates Z: 14 13.853 1.880 0.501 0.813 0.923 0.615 CA 1.123 14 residues pruned to eliminate duplicates Z: 21 15.530 2.031 0.308 0.463 0.950 0.450 CB 1.428 21 residues pruned to eliminate duplicates Z: 26 17.208 1.953 0.332 0.582 0.920 0.440 CB 1.328 26 residues pruned to eliminate duplicates Z: 36 21.246 1.971 0.401 0.598 0.914 0.629 CB 1.295 36 residues pruned to eliminate duplicates Z: 25 18.341 1.979 0.403 0.632 0.875 0.500 CA 1.361 25 residues pruned to eliminate duplicates Z: 10 8.174 1.660 0.487 0.687 0.889 0.778 CA 1.047 10 residues pruned to eliminate duplicates Z: 31 21.463 1.958 0.496 0.568 0.967 0.500 CB 1.295 31 residues pruned to eliminate duplicates Z: 36 17.403 1.970 0.389 0.496 0.886 0.400 CB 1.219 36 residues pruned to eliminate duplicates Z: 59 30.278 2.019 0.414 0.599 0.897 0.534 CB 1.412 74 residues pruned to eliminate duplicates Z: 14 17.076 1.963 0.578 0.833 0.923 0.538 CA 1.242 14 residues pruned to eliminate duplicates Z: 26 22.342 2.002 0.411 0.662 0.960 0.480 CB 1.418 26 residues pruned to eliminate duplicates Z: 33 19.913 2.023 0.285 0.574 0.906 0.594 CA 1.392 33 residues pruned to eliminate duplicates Z: 10 12.272 1.817 0.690 0.600 0.889 0.667 CB 1.363 10 residues pruned to eliminate duplicates Z: 7 8.560 2.083 0.426 0.583 0.833 0.500 CA 1.303 7 residues pruned to eliminate duplicates Z: 10 8.262 1.934 0.568 0.417 0.778 0.444 CA 1.274 10 residues pruned to eliminate duplicates Z: 15 11.039 1.954 0.434 0.506 0.786 0.500 CB 1.332 15 residues pruned to eliminate duplicates Z: 29 21.516 2.055 0.465 0.635 0.929 0.714 CA 1.282 29 residues pruned to eliminate duplicates Z: 44 19.655 1.951 0.384 0.513 0.860 0.535 CB 1.274 44 residues pruned to eliminate duplicates Z: 12 9.726 2.014 0.215 0.610 0.909 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 10.062 2.040 0.233 0.562 0.909 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 9.843 2.074 0.259 0.617 0.800 0.500 CA 1.334 11 residues pruned to eliminate duplicates Z: 12 7.769 2.053 0.003 0.574 0.909 0.636 CA 1.166 12 residues pruned to eliminate duplicates Z: 20 30.135 2.158 0.506 0.815 1.000 0.789 CA 1.617 20 residues pruned to eliminate duplicates Z: 13 16.594 1.996 0.571 0.711 0.917 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 33 29.590 2.085 0.588 0.701 0.875 0.750 CA 1.503 33 residues pruned to eliminate duplicates Z: 29 30.694 2.012 0.766 0.679 0.929 0.607 CB 1.490 29 residues pruned to eliminate duplicates Z: 22 23.838 2.046 0.636 0.763 0.905 0.762 CA 1.360 22 residues pruned to eliminate duplicates Z: 24 25.531 1.951 0.541 0.716 1.000 0.696 CB 1.457 24 residues pruned to eliminate duplicates Z: 21 16.124 2.071 0.362 0.724 0.900 0.700 CA 1.161 21 residues pruned to eliminate duplicates Z: 23 22.822 1.937 0.503 0.698 0.955 0.636 CB 1.462 23 residues pruned to eliminate duplicates Z: 16 20.098 2.123 0.319 0.744 0.933 0.733 CA 1.597 16 residues pruned to eliminate duplicates Z: 30 19.170 1.989 0.270 0.694 1.000 0.655 CA 1.180 30 residues pruned to eliminate duplicates Z: 14 13.686 1.984 0.549 0.586 0.846 0.615 CB 1.345 14 residues pruned to eliminate duplicates Z: 16 21.841 2.081 0.574 0.790 1.000 0.800 CA 1.334 16 residues pruned to eliminate duplicates Z: 17 19.583 2.063 0.259 0.860 0.875 0.750 CB 1.584 17 residues pruned to eliminate duplicates Z: 18 25.138 2.041 0.588 0.823 0.941 0.824 CB 1.511 18 residues pruned to eliminate duplicates Z: 15 22.386 2.064 0.782 0.775 0.857 0.571 CA 1.488 15 residues pruned to eliminate duplicates Z: 15 22.310 1.939 0.920 0.886 0.929 0.714 CB 1.245 15 residues pruned to eliminate duplicates Z: 10 17.573 2.148 0.892 0.882 0.667 0.667 CB 1.565 10 residues pruned to eliminate duplicates Z: 25 20.281 2.046 0.699 0.540 0.792 0.458 CB 1.447 25 residues pruned to eliminate duplicates Z: 18 22.024 1.862 1.203 0.777 0.824 0.353 CB 1.239 18 residues pruned to eliminate duplicates Z: 26 32.024 2.036 0.682 0.830 1.000 0.520 CA 1.406 26 residues pruned to eliminate duplicates Z: 24 29.240 1.983 0.748 0.812 0.957 0.609 CB 1.402 24 residues pruned to eliminate duplicates Z: 27 31.590 2.084 0.615 0.862 0.962 0.654 CB 1.405 27 residues pruned to eliminate duplicates Z: 31 30.539 2.081 0.684 0.740 1.000 0.700 CA 1.283 31 residues pruned to eliminate duplicates Z: 32 25.537 2.013 0.634 0.747 0.935 0.677 CA 1.195 32 residues pruned to eliminate duplicates Z: 22 14.188 1.933 0.551 0.707 0.905 0.667 CA 0.946 22 residues pruned to eliminate duplicates Z: 25 22.457 1.953 0.660 0.772 1.000 0.750 CA 1.111 25 residues pruned to eliminate duplicates Z: 31 21.470 2.017 0.541 0.643 0.933 0.567 CA 1.181 31 residues pruned to eliminate duplicates Z: 26 26.542 1.973 0.925 0.820 0.960 0.800 CA 1.103 26 residues pruned to eliminate duplicates Z: 24 19.381 1.983 0.540 0.846 0.957 0.826 CA 1.028 24 residues pruned to eliminate duplicates Z: 23 21.142 1.985 0.696 0.794 0.909 0.682 CA 1.138 23 residues pruned to eliminate duplicates Z: 22 19.745 1.999 0.704 0.751 0.905 0.667 CA 1.118 22 residues pruned to eliminate duplicates Z: 25 24.190 1.959 0.760 0.866 0.958 0.750 CA 1.094 25 residues pruned to eliminate duplicates Z: 35 26.465 1.972 0.886 0.775 0.765 0.382 CA 1.251 35 residues pruned to eliminate duplicates Z: 21 31.072 2.029 1.250 0.849 0.900 0.600 CA 1.254 21 residues pruned to eliminate duplicates Z: 33 44.798 2.058 1.065 0.882 0.938 0.562 CA 1.438 33 residues pruned to eliminate duplicates Z: 23 22.363 1.937 1.015 0.656 0.864 0.409 CA 1.223 23 residues pruned to eliminate duplicates Z: 28 33.193 2.027 1.048 0.753 0.926 0.444 CB 1.326 28 residues pruned to eliminate duplicates Z: 15 21.308 1.944 1.312 0.825 0.786 0.429 CA 1.217 15 residues pruned to eliminate duplicates Z: 26 32.367 2.006 0.954 0.839 1.000 0.560 CA 1.234 26 residues pruned to eliminate duplicates Z: 16 20.541 1.983 0.995 0.792 0.867 0.467 CA 1.197 16 residues pruned to eliminate duplicates Z: 19 31.507 2.027 1.234 0.900 1.000 0.500 CA 1.171 19 residues pruned to eliminate duplicates Z: 20 28.529 2.014 1.260 0.897 0.842 0.684 CA 1.222 20 residues pruned to eliminate duplicates Z: 26 32.890 1.955 1.034 0.828 1.000 0.560 CA 1.246 26 residues pruned to eliminate duplicates Z: 39 39.511 2.000 0.902 0.831 0.895 0.553 CA 1.415 39 residues pruned to eliminate duplicates Z: 9 4.388 1.630 0.419 0.243 0.750 0.250 N 1.204 9 residues pruned to eliminate duplicates Z: 11 12.537 1.902 0.674 0.736 0.900 0.500 CA 1.119 14 residues pruned to eliminate duplicates Z: 7 11.023 1.992 0.489 0.744 0.833 0.333 CB 1.464 7 residues pruned to eliminate duplicates Z: 9 8.229 1.943 0.343 0.495 1.000 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 15 9.392 1.819 0.610 0.511 0.786 0.571 CA 1.078 15 residues pruned to eliminate duplicates Z: 14 10.494 1.864 0.453 0.507 1.000 0.385 CA 1.067 12 residues pruned to eliminate duplicates Z: 11 10.538 1.908 0.385 0.698 1.000 0.500 CA 1.053 11 residues pruned to eliminate duplicates Z: 16 11.024 1.788 0.659 0.544 0.933 0.600 CA 0.984 15 residues pruned to eliminate duplicates Z: 16 10.478 1.806 0.429 0.659 0.867 0.533 CA 1.044 14 residues pruned to eliminate duplicates Z: 8 4.375 1.539 -0.084 0.676 0.857 0.571 CB 1.163 7 residues pruned to eliminate duplicates Z: 16 12.111 1.756 0.437 0.678 0.933 0.667 CA 1.127 16 residues pruned to eliminate duplicates Z: 16 12.610 1.741 0.326 0.743 1.000 0.533 CA 1.134 16 residues pruned to eliminate duplicates Z: 21 20.186 1.693 0.618 0.857 0.950 0.750 CA 1.279 26 residues pruned to eliminate duplicates Z: 15 17.117 1.910 0.578 0.836 0.857 0.643 CB 1.325 15 residues pruned to eliminate duplicates Z: 15 20.284 1.919 0.977 0.782 0.857 0.714 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 14.547 1.859 0.681 0.692 1.000 0.636 CA 1.178 12 residues pruned to eliminate duplicates Z: 15 24.700 1.862 1.062 0.902 0.929 0.643 CB 1.321 16 residues pruned to eliminate duplicates Z: 15 19.006 1.896 0.996 0.848 0.929 0.500 CB 1.072 15 residues pruned to eliminate duplicates Z: 15 22.768 1.921 0.945 0.871 0.929 0.286 CB 1.279 15 residues pruned to eliminate duplicates Z: 14 24.600 1.981 0.947 0.916 0.923 0.462 CB 1.354 14 residues pruned to eliminate duplicates Z: 18 26.904 1.866 0.863 0.848 1.000 0.588 CB 1.392 18 residues pruned to eliminate duplicates Z: 16 22.379 1.856 1.002 0.792 0.867 0.200 CA 1.389 16 residues pruned to eliminate duplicates Z: 18 21.817 1.815 1.005 0.664 1.000 0.471 CB 1.249 18 residues pruned to eliminate duplicates Z: 14 23.862 1.946 1.016 0.868 0.923 0.462 CB 1.336 14 residues pruned to eliminate duplicates Z: 20 20.030 1.746 0.988 0.827 0.842 0.421 CB 1.185 20 residues pruned to eliminate duplicates Z: 18 21.817 1.877 1.005 0.797 0.882 0.294 CB 1.229 18 residues pruned to eliminate duplicates Z: 20 21.432 1.753 0.800 0.835 0.947 0.316 CB 1.232 20 residues pruned to eliminate duplicates Z: 20 21.866 1.792 0.879 0.847 0.947 0.526 CB 1.168 20 residues pruned to eliminate duplicates Z: 12 4.114 1.626 0.238 0.359 0.818 0.273 CB 0.877 11 residues pruned to eliminate duplicates Z: 10 10.980 1.820 0.432 0.636 1.000 0.556 CB 1.236 11 residues pruned to eliminate duplicates Z: 11 9.130 1.653 0.707 0.602 0.900 0.500 CB 1.032 11 residues pruned to eliminate duplicates Z: 17 9.737 1.685 0.653 0.495 0.812 0.562 CB 1.081 17 residues pruned to eliminate duplicates Z: 8 5.890 1.790 0.584 0.509 0.714 0.429 CB 1.089 8 residues pruned to eliminate duplicates Z: 11 10.486 1.468 0.921 0.771 0.800 0.800 N 1.156 11 residues pruned to eliminate duplicates Z: 43 24.671 1.983 0.424 0.503 0.929 0.405 CB 1.448 43 residues pruned to eliminate duplicates Z: 17 10.461 1.719 0.509 0.530 0.812 0.438 N 1.205 17 residues pruned to eliminate duplicates Z: 16 7.748 1.729 0.316 0.521 0.867 0.400 N 0.993 16 residues pruned to eliminate duplicates Z: 18 9.332 1.694 0.383 0.519 0.882 0.412 N 1.074 18 residues pruned to eliminate duplicates Z: 19 10.466 1.697 0.407 0.541 0.833 0.611 N 1.191 19 residues pruned to eliminate duplicates Z: 15 9.615 1.722 0.331 0.523 0.857 0.500 CA 1.278 16 residues pruned to eliminate duplicates Z: 6 2.804 1.465 0.656 0.297 0.800 0.200 CA 0.811 6 residues pruned to eliminate duplicates Z: 26 15.257 1.939 0.531 0.459 0.840 0.320 CB 1.276 33 residues pruned to eliminate duplicates Z: 22 22.369 2.156 0.424 0.621 1.000 0.619 CA 1.418 22 residues pruned to eliminate duplicates Z: 22 20.467 2.175 0.241 0.603 1.000 0.571 CA 1.499 22 residues pruned to eliminate duplicates Z: 23 27.933 2.099 0.735 0.603 0.909 0.545 CB 1.631 23 residues pruned to eliminate duplicates Z: 21 22.724 2.201 0.510 0.593 0.950 0.550 CA 1.472 21 residues pruned to eliminate duplicates Z: 22 27.344 2.138 0.612 0.635 0.952 0.667 CA 1.601 22 residues pruned to eliminate duplicates Z: 23 25.989 2.108 0.678 0.578 0.864 0.500 CB 1.683 23 residues pruned to eliminate duplicates Z: 23 26.804 2.194 0.598 0.589 0.864 0.545 CA 1.733 23 residues pruned to eliminate duplicates Z: 20 25.221 2.219 0.502 0.623 1.000 0.474 CA 1.546 20 residues pruned to eliminate duplicates Z: 29 25.744 2.071 0.677 0.577 0.893 0.607 CB 1.458 29 residues pruned to eliminate duplicates Z: 23 28.727 2.150 0.814 0.615 0.864 0.500 CB 1.631 23 residues pruned to eliminate duplicates Z: 22 27.501 2.164 0.656 0.618 0.905 0.667 CB 1.655 22 residues pruned to eliminate duplicates Z: 28 28.193 2.127 0.628 0.567 0.889 0.556 CA 1.651 28 residues pruned to eliminate duplicates Z: 24 28.295 2.127 0.855 0.542 0.870 0.435 CA 1.650 24 residues pruned to eliminate duplicates Z: 22 27.948 2.096 0.782 0.580 1.000 0.619 CB 1.513 22 residues pruned to eliminate duplicates Z: 27 32.402 2.104 0.723 0.606 0.962 0.577 CB 1.649 27 residues pruned to eliminate duplicates Z: 27 28.591 2.127 0.679 0.619 0.885 0.692 CB 1.587 27 residues pruned to eliminate duplicates Z: 29 29.479 2.074 0.754 0.569 0.893 0.500 CB 1.604 29 residues pruned to eliminate duplicates Z: 27 32.170 2.178 0.642 0.634 0.923 0.615 CB 1.686 27 residues pruned to eliminate duplicates Z: 26 31.038 2.129 0.672 0.640 0.920 0.520 CB 1.662 26 residues pruned to eliminate duplicates Z: 28 31.542 2.107 0.692 0.606 0.926 0.556 CB 1.662 28 residues pruned to eliminate duplicates Z: 25 22.490 2.048 0.731 0.524 0.833 0.333 CB 1.517 25 residues pruned to eliminate duplicates Z: 18 6.401 1.857 0.129 0.293 0.882 0.529 CB 1.058 16 residues pruned to eliminate duplicates Z: 7 4.196 1.504 0.162 0.320 1.000 0.667 CA 1.196 7 residues pruned to eliminate duplicates Z: 10 5.640 2.005 -0.032 0.372 0.889 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 14 6.994 1.998 -0.039 0.419 0.923 0.538 CB 1.191 14 residues pruned to eliminate duplicates Z: 20 6.028 1.874 0.077 0.259 0.842 0.474 CB 1.072 21 residues pruned to eliminate duplicates 334 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 26 D: 21 E: 11 F: 14 G: 12 H: 21 I: 39 J: 82 K: 17 L: 20 M: 42 N: 14 CC for partial structure against native data = 23.68 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.499, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.637, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2934 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 28.579 2.006 0.698 0.888 0.913 0.826 CB 1.381 B: 30 25.418 2.005 0.284 0.883 1.000 0.828 CB 1.325 18 residues pruned to eliminate duplicates C: 8 14.058 1.949 0.737 0.806 0.857 0.714 N 1.403 D: 18 20.953 2.079 0.299 0.895 1.000 0.941 CA 1.349 18 residues pruned to eliminate duplicates E: 29 25.643 2.057 0.275 0.847 0.964 0.679 CA 1.422 29 residues pruned to eliminate duplicates F: 18 19.515 2.210 0.444 0.500 0.882 0.588 CB 1.681 G: 10 6.503 1.920 0.170 0.542 0.889 0.778 CA 1.042 H: 10 20.400 2.137 0.585 0.858 0.889 0.778 CA 1.663 10 residues pruned to eliminate duplicates I: 15 9.023 1.940 0.182 0.495 0.857 0.786 CB 1.232 J: 11 12.427 1.841 0.591 0.557 0.900 0.600 N 1.411 K: 8 5.187 1.890 0.357 0.430 0.571 0.286 CB 1.439 L: 13 7.078 1.707 0.487 0.381 0.833 0.500 CB 1.097 13 residues pruned to eliminate duplicates M: 19 27.024 1.998 0.727 0.881 0.944 0.778 CB 1.415 19 residues pruned to eliminate duplicates N: 7 8.697 1.904 0.281 0.855 0.833 0.667 CB 1.289 7 residues pruned to eliminate duplicates O: 19 17.435 2.075 0.529 0.497 0.889 0.556 CB 1.461 17 residues pruned to eliminate duplicates P: 25 28.081 1.944 0.685 0.902 1.000 0.625 CB 1.248 24 residues pruned to eliminate duplicates Q: 19 19.456 1.995 0.564 0.760 0.833 0.444 CA 1.399 11 residues pruned to eliminate duplicates R: 12 7.697 1.801 0.320 0.356 0.909 0.545 CB 1.254 S: 7 10.807 1.876 0.553 0.767 0.833 0.667 CA 1.435 T: 15 15.322 1.891 0.299 0.894 0.929 0.786 CA 1.289 U: 26 18.488 1.921 0.474 0.839 0.920 0.760 CA 1.060 16 residues pruned to eliminate duplicates V: 13 14.840 1.840 0.514 0.802 0.917 0.583 CB 1.288 W: 23 33.828 1.963 0.926 0.877 0.955 0.682 CA 1.451 22 residues pruned to eliminate duplicates X: 8 6.299 1.637 0.356 0.500 0.857 0.571 O 1.251 8 residues pruned to eliminate duplicates Y: 7 15.598 2.108 0.606 0.851 1.000 0.833 N 1.392 Z: 10 20.628 2.107 0.693 0.862 0.889 0.667 CA 1.592 10 residues pruned to eliminate duplicates Z: 22 12.926 1.833 0.554 0.337 0.810 0.571 N 1.461 23 residues pruned to eliminate duplicates Z: 8 10.921 1.626 0.579 0.733 1.000 1.000 N 1.303 Z: 7 7.175 1.888 0.392 0.698 0.833 0.667 CB 1.117 Z: 10 19.432 2.036 0.744 0.851 1.000 0.667 CB 1.349 13 residues pruned to eliminate duplicates Z: 8 12.401 1.959 0.726 0.839 1.000 0.714 CB 1.035 6 residues pruned to eliminate duplicates Z: 14 13.870 1.700 0.797 0.840 0.846 0.462 CA 1.110 14 residues pruned to eliminate duplicates Z: 14 4.938 1.724 0.160 0.433 0.692 0.538 CB 1.061 9 residues pruned to eliminate duplicates Z: 20 13.134 1.653 0.632 0.741 0.895 0.789 CA 1.005 20 residues pruned to eliminate duplicates Z: 8 12.711 1.910 0.501 0.782 1.000 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 19 17.326 1.969 0.400 0.749 0.944 0.611 CB 1.257 19 residues pruned to eliminate duplicates Z: 13 13.316 1.827 0.744 0.709 0.833 0.583 CA 1.197 Z: 7 4.562 1.714 0.018 0.526 1.000 0.500 CB 1.040 Z: 15 23.530 2.071 0.627 0.859 0.929 0.714 CB 1.479 15 residues pruned to eliminate duplicates Z: 8 9.326 1.764 0.502 0.654 0.857 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 13 22.535 2.029 0.723 0.870 1.000 0.750 CB 1.358 13 residues pruned to eliminate duplicates Z: 9 12.243 1.705 0.863 0.843 0.875 0.750 CA 1.160 Z: 6 5.606 1.813 0.225 0.602 0.800 0.800 CA 1.281 5 residues pruned to eliminate duplicates Z: 12 22.540 2.004 0.861 0.854 0.909 0.545 CA 1.481 13 residues pruned to eliminate duplicates Z: 12 17.640 1.871 0.717 0.842 0.909 0.727 CB 1.357 10 residues pruned to eliminate duplicates Z: 10 8.444 1.794 0.503 0.441 0.889 0.556 CB 1.247 10 residues pruned to eliminate duplicates Z: 10 5.134 1.488 0.228 0.468 0.889 0.444 CB 1.089 7 residues pruned to eliminate duplicates Z: 23 22.856 2.117 0.404 0.585 0.955 0.591 CA 1.583 29 residues pruned to eliminate duplicates Z: 7 7.249 1.803 0.529 0.548 0.667 0.667 C 1.536 Z: 6 7.023 1.655 0.926 0.854 0.800 0.600 CA 0.910 6 residues pruned to eliminate duplicates Z: 13 10.458 1.869 0.490 0.756 0.667 0.333 CA 1.295 9 residues pruned to eliminate duplicates Z: 7 6.171 1.775 0.433 0.476 1.000 0.500 CB 1.015 Z: 7 13.079 2.105 0.453 0.609 1.000 0.667 CB 1.574 9 residues pruned to eliminate duplicates Z: 7 7.058 1.814 0.325 0.538 1.000 0.667 CB 1.155 6 residues pruned to eliminate duplicates Z: 17 4.821 1.446 0.512 0.387 0.625 0.438 CB 0.994 Z: 10 8.239 1.932 0.086 0.528 0.889 0.556 N 1.432 Z: 6 8.144 1.677 0.520 0.814 0.800 0.800 CA 1.359 Z: 23 22.916 2.132 0.438 0.588 0.909 0.636 CA 1.611 32 residues pruned to eliminate duplicates Z: 21 15.656 1.900 0.388 0.506 0.950 0.400 CA 1.389 23 residues pruned to eliminate duplicates Z: 20 13.951 1.971 0.204 0.540 0.947 0.579 CB 1.368 8 residues pruned to eliminate duplicates Z: 7 8.204 1.818 0.220 0.606 1.000 0.833 CB 1.365 8 residues pruned to eliminate duplicates Z: 12 17.523 1.902 0.641 0.851 0.909 0.727 CA 1.379 12 residues pruned to eliminate duplicates Z: 11 22.502 2.096 0.647 0.845 1.000 0.800 CA 1.533 11 residues pruned to eliminate duplicates Z: 25 21.406 1.902 0.414 0.923 0.958 0.875 CB 1.191 25 residues pruned to eliminate duplicates Z: 7 2.383 1.566 0.155 0.327 0.667 0.333 CB 0.976 Z: 15 21.884 2.042 0.459 0.906 1.000 0.929 CA 1.396 15 residues pruned to eliminate duplicates 7 1.613 1.326 0.331 0.477 0.833 0.500 CB 0.458 ? Z: 13 7.575 2.030 0.031 0.479 0.917 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 31 28.410 1.944 0.523 0.845 0.967 0.833 CA 1.347 31 residues pruned to eliminate duplicates Z: 12 19.827 1.974 0.884 0.816 0.909 0.545 CA 1.344 12 residues pruned to eliminate duplicates Z: 18 13.343 2.018 0.080 0.560 1.000 0.706 CB 1.400 19 residues pruned to eliminate duplicates Z: 14 14.043 1.809 0.659 0.789 0.846 0.615 CA 1.190 13 residues pruned to eliminate duplicates Z: 27 17.318 1.825 0.235 0.669 0.923 0.654 CB 1.396 10 residues pruned to eliminate duplicates Z: 15 18.711 1.930 0.729 0.867 0.857 0.643 CB 1.279 15 residues pruned to eliminate duplicates Z: 25 29.125 1.964 0.564 0.895 1.000 0.708 CB 1.388 25 residues pruned to eliminate duplicates Z: 11 18.390 2.066 0.580 0.858 0.900 0.600 CA 1.458 11 residues pruned to eliminate duplicates Z: 15 16.735 1.785 0.402 0.885 0.929 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 7 6.835 1.573 0.294 0.854 1.000 0.667 CA 1.012 6 residues pruned to eliminate duplicates Z: 17 7.073 1.935 -0.005 0.374 0.875 0.562 CB 1.201 16 residues pruned to eliminate duplicates Z: 21 17.126 1.945 0.331 0.605 0.950 0.750 CB 1.408 20 residues pruned to eliminate duplicates Z: 17 12.904 1.911 0.376 0.399 0.875 0.625 CB 1.560 17 residues pruned to eliminate duplicates Z: 19 23.374 1.892 0.628 0.809 0.944 0.667 CA 1.447 15 residues pruned to eliminate duplicates Z: 18 32.768 1.954 1.216 0.917 0.941 0.706 N 1.376 18 residues pruned to eliminate duplicates Z: 10 9.080 1.762 0.623 0.661 0.778 0.778 CB 1.172 Z: 14 7.711 1.764 0.420 0.556 0.846 0.615 CB 0.955 Z: 6 9.794 2.083 0.644 0.849 0.800 0.400 CB 1.185 7 residues pruned to eliminate duplicates Z: 17 15.572 1.647 0.432 0.886 0.938 0.562 CB 1.270 15 residues pruned to eliminate duplicates Z: 13 8.394 1.847 0.283 0.566 0.750 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 18 8.677 1.911 0.264 0.352 0.882 0.588 CB 1.159 17 residues pruned to eliminate duplicates Z: 26 28.260 1.932 0.751 0.825 0.960 0.720 CA 1.313 26 residues pruned to eliminate duplicates Z: 23 17.831 1.836 0.245 0.847 1.000 0.955 CA 1.235 23 residues pruned to eliminate duplicates Z: 17 10.896 1.823 0.304 0.484 1.000 0.625 CB 1.165 14 residues pruned to eliminate duplicates Z: 17 15.593 1.659 0.435 0.859 0.938 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 17 24.239 2.041 0.924 0.893 0.875 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 7 9.857 2.018 0.360 0.578 1.000 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 11 6.496 1.871 0.321 0.362 0.900 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 24 30.155 1.964 0.810 0.876 0.913 0.696 CB 1.408 24 residues pruned to eliminate duplicates Z: 20 20.119 2.170 0.476 0.517 0.895 0.421 CB 1.583 20 residues pruned to eliminate duplicates 6 1.909 1.492 0.280 0.465 0.800 0.400 CB 0.579 ? Z: 13 12.038 1.769 0.440 0.805 1.000 0.583 CA 1.045 13 residues pruned to eliminate duplicates Z: 7 2.019 1.673 -0.194 0.373 0.667 0.500 CA 1.050 Z: 13 15.981 2.031 0.439 0.823 0.917 0.583 CA 1.301 12 residues pruned to eliminate duplicates Z: 16 11.462 1.851 0.418 0.471 1.000 0.733 CB 1.161 18 residues pruned to eliminate duplicates Z: 15 20.126 2.139 0.350 0.894 0.857 0.857 CA 1.560 15 residues pruned to eliminate duplicates Z: 12 18.413 1.880 0.753 0.830 0.909 0.727 CB 1.394 12 residues pruned to eliminate duplicates Z: 27 17.903 1.941 0.439 0.576 0.923 0.577 CB 1.266 20 residues pruned to eliminate duplicates Z: 10 14.479 1.976 0.689 0.647 0.889 0.667 CB 1.419 10 residues pruned to eliminate duplicates Z: 8 3.313 1.749 0.047 0.480 0.857 0.571 CB 0.814 7 residues pruned to eliminate duplicates Z: 12 15.516 1.883 0.555 0.854 0.909 0.818 CA 1.298 12 residues pruned to eliminate duplicates Z: 6 3.235 1.594 0.116 0.467 0.600 0.600 O 1.402 Z: 12 15.397 1.868 0.396 0.849 1.000 0.727 CA 1.320 12 residues pruned to eliminate duplicates Z: 10 6.421 2.160 0.111 0.434 0.778 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 12 4.962 1.533 0.302 0.408 0.727 0.455 CA 1.135 Z: 15 25.005 2.062 0.865 0.812 0.929 0.500 CB 1.426 19 residues pruned to eliminate duplicates Z: 7 8.209 1.780 0.368 0.542 1.000 0.500 CB 1.321 Z: 14 11.514 1.791 0.379 0.692 0.846 0.615 CB 1.281 13 residues pruned to eliminate duplicates Z: 7 5.441 1.822 0.166 0.468 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 17 20.219 1.674 0.704 0.895 1.000 0.562 CB 1.271 17 residues pruned to eliminate duplicates Z: 9 9.537 1.883 0.235 0.520 1.000 0.875 CB 1.422 9 residues pruned to eliminate duplicates Z: 6 2.810 1.614 -0.135 0.591 0.800 0.600 CB 1.031 Z: 19 10.610 1.824 0.274 0.429 1.000 0.722 CB 1.159 17 residues pruned to eliminate duplicates Z: 14 16.937 1.898 0.519 0.899 0.923 0.692 N 1.262 14 residues pruned to eliminate duplicates Z: 25 27.136 1.996 0.439 0.935 1.000 0.750 CB 1.344 25 residues pruned to eliminate duplicates Z: 6 7.990 2.165 -0.083 0.880 1.000 1.000 CB 1.304 6 residues pruned to eliminate duplicates Z: 9 7.233 1.679 0.170 0.807 0.875 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 9 6.259 1.513 0.486 0.435 0.875 0.500 CA 1.203 Z: 11 15.856 1.940 0.703 0.845 1.000 0.900 CA 1.129 11 residues pruned to eliminate duplicates Z: 11 8.484 1.917 0.093 0.520 1.000 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 17 17.524 1.950 0.239 0.899 1.000 0.688 CA 1.296 17 residues pruned to eliminate duplicates Z: 6 4.292 1.500 0.393 0.573 1.000 0.800 CA 0.856 7 residues pruned to eliminate duplicates Z: 7 2.707 1.409 -0.176 0.377 1.000 0.667 CA 1.085 Z: 14 17.564 1.802 1.005 0.757 0.846 0.462 CA 1.268 14 residues pruned to eliminate duplicates Z: 6 5.178 1.310 0.691 0.771 1.000 1.000 CA 0.823 Z: 9 4.948 1.712 0.472 0.477 0.750 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 15 16.764 1.760 0.415 0.918 1.000 0.786 CB 1.269 15 residues pruned to eliminate duplicates Z: 15 21.308 1.911 0.888 0.864 0.929 0.643 CA 1.246 16 residues pruned to eliminate duplicates Z: 8 2.594 1.271 0.221 0.344 0.714 0.429 N 1.047 Z: 17 16.303 1.805 0.465 0.802 1.000 0.625 CA 1.183 17 residues pruned to eliminate duplicates Z: 10 8.789 1.623 0.371 0.787 0.889 0.778 N 1.151 10 residues pruned to eliminate duplicates Z: 24 28.810 1.991 0.596 0.874 1.000 0.870 CB 1.375 24 residues pruned to eliminate duplicates Z: 7 7.193 1.833 0.371 0.545 0.833 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 8 11.677 1.924 0.156 0.870 1.000 1.000 CB 1.449 8 residues pruned to eliminate duplicates Z: 7 2.699 1.496 0.527 0.396 0.833 0.333 N 0.646 Z: 26 19.181 1.874 0.305 0.664 1.000 0.760 CB 1.348 28 residues pruned to eliminate duplicates Z: 8 3.319 1.704 0.246 0.234 1.000 0.143 CB 0.805 Z: 14 9.643 1.638 0.379 0.706 0.923 0.538 CB 1.064 14 residues pruned to eliminate duplicates Z: 11 11.019 1.731 0.277 0.627 1.000 0.500 CA 1.399 Z: 8 14.740 1.867 0.752 0.833 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 10 11.107 1.805 0.503 0.764 0.778 0.556 CA 1.388 10 residues pruned to eliminate duplicates Z: 7 5.863 1.958 0.202 0.515 0.833 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 6 3.839 1.545 0.151 0.591 0.800 0.600 CA 1.105 Z: 16 14.964 1.790 0.601 0.883 1.000 0.733 CB 0.975 16 residues pruned to eliminate duplicates Z: 6 10.520 1.911 0.206 0.806 1.000 0.800 N 1.562 6 residues pruned to eliminate duplicates Z: 9 11.334 1.768 0.533 0.912 1.000 0.750 CB 1.047 9 residues pruned to eliminate duplicates Z: 21 20.918 1.791 0.783 0.837 0.850 0.700 CA 1.288 20 residues pruned to eliminate duplicates Z: 9 5.994 1.724 0.304 0.428 0.750 0.500 CB 1.354 Z: 8 11.871 1.679 0.552 0.817 1.000 0.857 CB 1.307 8 residues pruned to eliminate duplicates Z: 15 12.271 1.840 0.474 0.548 1.000 0.786 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 2.715 1.626 0.362 0.294 0.600 0.400 N 1.151 Z: 6 4.320 2.160 -0.119 0.481 1.000 0.800 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 5.056 1.735 0.439 0.624 0.875 0.500 CB 0.728 Z: 17 20.084 1.869 0.534 0.878 0.938 0.812 CA 1.356 25 residues pruned to eliminate duplicates Z: 9 13.159 2.037 0.414 0.803 1.000 0.750 CB 1.240 7 residues pruned to eliminate duplicates Z: 7 5.465 1.694 0.458 0.437 1.000 0.500 CB 0.964 Z: 19 5.034 1.574 0.275 0.153 0.667 0.278 C 1.357 Z: 11 4.509 1.898 -0.199 0.499 0.900 0.600 CB 1.044 11 residues pruned to eliminate duplicates Z: 16 11.319 1.781 0.347 0.547 0.933 0.733 N 1.248 10 residues pruned to eliminate duplicates Z: 7 5.434 1.813 0.177 0.625 0.833 0.333 CB 1.110 Z: 7 6.292 1.719 0.166 0.669 0.833 0.667 CA 1.316 8 residues pruned to eliminate duplicates Z: 10 5.170 1.850 0.189 0.376 0.667 0.444 CA 1.341 10 residues pruned to eliminate duplicates Z: 17 19.897 1.813 0.678 0.773 1.000 0.312 CB 1.285 17 residues pruned to eliminate duplicates Z: 7 6.272 1.801 0.422 0.501 0.833 0.667 CA 1.198 6 residues pruned to eliminate duplicates Z: 25 20.271 1.894 0.257 0.878 1.000 0.708 CB 1.262 25 residues pruned to eliminate duplicates Z: 11 13.681 1.961 0.669 0.561 0.900 0.600 CA 1.384 11 residues pruned to eliminate duplicates Z: 8 2.836 1.531 0.220 0.366 0.714 0.286 CB 0.928 Z: 9 6.980 1.790 0.196 0.695 0.875 0.750 CB 1.103 9 residues pruned to eliminate duplicates Z: 14 13.991 1.712 0.577 0.828 0.923 0.846 CA 1.172 14 residues pruned to eliminate duplicates Z: 20 24.881 2.143 0.559 0.678 0.947 0.632 CB 1.531 20 residues pruned to eliminate duplicates Z: 8 6.798 1.677 0.240 0.600 0.857 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 6.042 1.584 0.791 0.375 0.875 0.375 N 0.983 Z: 6 3.477 1.537 0.380 0.456 0.800 0.400 O 0.959 Z: 18 18.810 1.701 1.020 0.668 0.941 0.471 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 3.057 1.444 0.385 0.373 0.600 0.400 CA 1.305 6 residues pruned to eliminate duplicates Z: 10 10.596 1.747 0.500 0.664 0.889 0.444 CB 1.302 10 residues pruned to eliminate duplicates 9 1.945 1.315 0.348 0.441 0.750 0.500 CB 0.549 ? Z: 12 12.084 1.865 0.521 0.805 0.909 0.636 CA 1.082 12 residues pruned to eliminate duplicates Z: 6 3.772 1.663 0.159 0.420 0.800 0.800 CA 1.189 8 residues pruned to eliminate duplicates Z: 16 20.405 1.803 0.782 0.840 0.933 0.533 CA 1.311 16 residues pruned to eliminate duplicates Z: 9 5.749 1.571 0.392 0.537 0.875 0.500 CB 1.023 Z: 9 2.477 1.341 0.335 0.250 0.750 0.250 N 0.870 Z: 6 4.578 1.050 1.192 0.622 1.000 0.800 N 0.793 Z: 10 10.521 1.978 0.427 0.591 0.889 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 36 20.664 1.902 0.351 0.551 0.971 0.543 CB 1.331 36 residues pruned to eliminate duplicates Z: 10 12.265 2.024 0.713 0.725 0.889 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 7 2.855 1.673 0.039 0.561 0.833 0.333 CB 0.758 7 residues pruned to eliminate duplicates Z: 42 15.491 1.803 0.431 0.424 0.829 0.488 CB 1.224 42 residues pruned to eliminate duplicates Z: 6 3.188 1.589 0.173 0.519 0.800 0.600 N 0.939 Z: 11 12.044 1.683 0.535 0.716 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 5.247 1.704 0.206 0.500 1.000 0.714 CA 0.965 6 residues pruned to eliminate duplicates Z: 18 26.781 2.008 1.042 0.903 1.000 0.824 CA 1.129 18 residues pruned to eliminate duplicates Z: 10 4.145 1.461 0.126 0.564 0.667 0.556 CB 1.184 Z: 11 3.617 1.353 0.617 0.417 0.800 0.600 CB 0.713 11 residues pruned to eliminate duplicates Z: 9 9.432 1.854 0.355 0.555 1.000 0.375 CA 1.259 9 residues pruned to eliminate duplicates Z: 7 4.381 1.700 0.126 0.369 1.000 0.500 CB 1.076 Z: 14 17.941 1.816 1.106 0.742 0.846 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 22 22.167 1.997 0.456 0.871 1.000 1.000 CA 1.214 22 residues pruned to eliminate duplicates 7 1.663 1.512 -0.022 0.461 0.500 0.500 CB 0.955 ? Z: 19 16.142 1.879 0.429 0.545 0.889 0.278 CA 1.526 19 residues pruned to eliminate duplicates Z: 16 21.523 1.789 0.947 0.859 0.933 0.667 CA 1.258 16 residues pruned to eliminate duplicates Z: 14 18.700 1.754 0.969 0.856 0.923 0.538 N 1.200 14 residues pruned to eliminate duplicates 6 1.271 1.268 0.991 0.100 0.400 0.200 O 0.938 ? Z: 39 38.366 2.036 0.696 0.862 0.947 0.684 CA 1.397 39 residues pruned to eliminate duplicates Z: 12 5.885 1.760 -0.116 0.648 1.000 0.364 N 0.994 12 residues pruned to eliminate duplicates Z: 6 2.242 1.319 0.321 0.367 0.800 0.400 CB 0.829 Z: 9 13.688 2.014 0.428 0.793 1.000 1.000 CA 1.301 9 residues pruned to eliminate duplicates Z: 6 4.773 1.288 0.458 0.679 1.000 0.600 O 0.965 5 residues pruned to eliminate duplicates Z: 15 14.218 1.722 0.403 0.907 1.000 0.786 CB 1.118 15 residues pruned to eliminate duplicates Z: 7 7.142 2.019 0.323 0.692 0.833 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 11 28.275 2.071 1.338 0.902 1.000 0.800 CA 1.317 12 residues pruned to eliminate duplicates 6 1.831 1.763 0.140 0.100 0.600 0.200 CB 1.131 ? Z: 25 27.930 1.952 0.565 0.914 1.000 0.708 CB 1.320 25 residues pruned to eliminate duplicates Z: 11 8.960 1.433 0.571 0.763 0.900 0.600 CB 1.107 10 residues pruned to eliminate duplicates Z: 12 6.726 1.638 0.120 0.523 0.909 0.727 CA 1.189 12 residues pruned to eliminate duplicates Z: 13 3.997 1.603 0.066 0.436 0.750 0.250 CB 0.962 12 residues pruned to eliminate duplicates Z: 13 13.439 1.701 0.605 0.838 0.917 0.583 CB 1.158 13 residues pruned to eliminate duplicates Z: 7 3.356 1.659 0.086 0.335 0.833 0.500 CB 1.093 6 residues pruned to eliminate duplicates 6 1.723 1.150 0.742 0.434 0.600 0.400 CB 0.687 ? Z: 14 17.865 1.958 0.627 0.827 0.923 0.462 CA 1.270 13 residues pruned to eliminate duplicates Z: 10 6.437 1.603 0.146 0.562 1.000 0.778 N 1.099 10 residues pruned to eliminate duplicates Z: 7 4.916 1.528 0.604 0.326 0.833 0.333 CB 1.189 Z: 6 4.605 1.448 0.583 0.613 0.800 0.400 CB 1.009 Z: 11 6.410 1.583 0.282 0.541 1.000 0.600 CB 0.959 9 residues pruned to eliminate duplicates 6 1.612 1.396 0.039 0.288 0.600 0.600 N 1.052 ? Z: 25 11.670 1.649 0.545 0.477 0.875 0.667 CA 1.093 25 residues pruned to eliminate duplicates Z: 9 9.541 1.807 0.093 0.861 1.000 1.000 CA 1.256 9 residues pruned to eliminate duplicates Z: 20 23.175 1.822 0.702 0.857 0.947 0.632 CB 1.334 21 residues pruned to eliminate duplicates Z: 12 9.367 1.842 0.344 0.807 0.909 0.727 CA 0.960 12 residues pruned to eliminate duplicates 6 0.459 1.139 0.200 0.345 0.800 0.400 C 0.222 ? Z: 9 5.682 1.788 0.381 0.402 0.875 0.750 CB 1.031 9 residues pruned to eliminate duplicates Z: 6 5.823 1.719 -0.048 0.860 1.000 1.000 O 1.170 Z: 16 18.733 1.794 0.773 0.866 0.933 0.467 CB 1.193 15 residues pruned to eliminate duplicates Z: 6 2.980 1.499 0.146 0.480 0.800 0.600 CA 0.990 6 residues pruned to eliminate duplicates Z: 7 2.406 1.822 -0.260 0.419 0.667 0.500 CB 1.188 7 residues pruned to eliminate duplicates 7 1.670 1.047 0.265 0.429 0.833 0.333 CB 0.665 ? Z: 9 10.298 1.748 0.468 0.742 1.000 0.750 CA 1.143 6 residues pruned to eliminate duplicates Z: 7 2.278 1.692 0.491 0.248 0.500 0.333 CB 0.985 7 residues pruned to eliminate duplicates Z: 9 4.078 1.537 0.464 0.325 0.875 0.375 CA 0.887 9 residues pruned to eliminate duplicates Z: 12 2.115 1.273 0.443 0.349 0.636 0.364 CB 0.643 Z: 16 12.468 1.963 0.380 0.495 0.933 0.533 CA 1.280 16 residues pruned to eliminate duplicates Z: 15 12.077 1.941 0.555 0.832 0.857 0.714 CA 0.937 15 residues pruned to eliminate duplicates Z: 6 6.724 1.314 0.793 0.734 1.000 0.400 CB 1.034 Z: 6 5.080 1.736 0.058 0.784 0.800 0.600 N 1.205 Z: 6 2.243 1.516 0.526 0.297 0.600 0.600 CB 0.907 Z: 7 4.113 1.774 0.256 0.513 0.833 0.833 CB 0.893 5 residues pruned to eliminate duplicates Z: 18 10.498 1.835 0.242 0.424 0.824 0.529 CB 1.468 18 residues pruned to eliminate duplicates Z: 8 2.936 1.339 0.224 0.434 0.857 0.714 CB 0.846 8 1.748 1.225 0.253 0.374 0.571 0.571 O 0.861 ? Z: 8 13.369 1.943 0.221 0.831 1.000 0.714 N 1.600 10 residues pruned to eliminate duplicates Z: 6 2.183 1.318 1.083 0.436 0.600 0.400 N 0.633 Z: 8 7.562 1.889 0.001 0.746 1.000 1.000 CA 1.213 8 residues pruned to eliminate duplicates Z: 11 11.136 1.644 0.460 0.836 1.000 0.800 CB 1.098 11 residues pruned to eliminate duplicates Z: 15 8.073 2.001 -0.007 0.467 0.857 0.786 CB 1.310 15 residues pruned to eliminate duplicates Z: 7 2.381 1.704 -0.155 0.198 0.833 0.167 CA 1.161 Z: 10 4.775 1.593 0.198 0.366 0.778 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 14 9.053 1.707 0.390 0.528 0.923 0.615 CB 1.115 14 residues pruned to eliminate duplicates Z: 8 3.100 1.525 0.264 0.421 0.714 0.429 CB 0.924 8 residues pruned to eliminate duplicates Z: 12 12.292 1.752 0.476 0.878 1.000 0.636 N 1.040 12 residues pruned to eliminate duplicates 6 1.962 1.328 0.613 0.468 0.800 0.400 CA 0.529 ? 6 1.370 1.156 0.039 0.382 0.600 0.400 CB 0.965 ? Using tripeptides from previous cycle as seeds Z: 8 7.387 1.784 0.139 0.463 1.000 0.286 CB 1.426 7 residues pruned to eliminate duplicates Z: 6 4.619 1.541 0.345 0.349 1.000 0.800 CA 1.174 6 residues pruned to eliminate duplicates Z: 16 6.423 1.725 0.163 0.292 0.867 0.200 CB 1.204 11 residues pruned to eliminate duplicates Z: 10 8.104 1.441 0.762 0.593 1.000 0.556 N 0.974 10 residues pruned to eliminate duplicates Z: 21 14.740 1.867 0.523 0.472 0.850 0.400 CB 1.403 23 residues pruned to eliminate duplicates Z: 15 20.679 1.805 0.533 0.867 1.000 0.857 CB 1.461 15 residues pruned to eliminate duplicates Z: 23 12.358 1.821 0.255 0.451 1.000 0.636 CB 1.212 23 residues pruned to eliminate duplicates Z: 19 13.021 1.944 0.461 0.471 0.833 0.556 CB 1.335 19 residues pruned to eliminate duplicates Z: 33 16.570 1.830 0.398 0.551 0.844 0.656 CB 1.291 33 residues pruned to eliminate duplicates Z: 29 19.482 1.832 0.402 0.615 0.964 0.643 CB 1.333 29 residues pruned to eliminate duplicates Z: 27 21.543 1.891 0.546 0.669 0.923 0.500 CB 1.339 27 residues pruned to eliminate duplicates Z: 16 15.889 1.742 0.752 0.720 0.867 0.533 N 1.272 16 residues pruned to eliminate duplicates Z: 26 17.649 1.848 0.530 0.586 0.920 0.600 CB 1.250 26 residues pruned to eliminate duplicates Z: 27 20.844 1.857 0.508 0.669 1.000 0.538 CB 1.248 27 residues pruned to eliminate duplicates Z: 28 19.488 1.842 0.505 0.653 1.000 0.630 CB 1.173 28 residues pruned to eliminate duplicates Z: 30 18.937 1.810 0.528 0.607 0.931 0.483 CB 1.234 30 residues pruned to eliminate duplicates Z: 9 11.418 1.809 0.536 0.859 0.875 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 34 16.153 1.750 0.441 0.524 0.879 0.545 CB 1.239 28 residues pruned to eliminate duplicates Z: 11 8.739 1.631 0.578 0.651 0.700 0.600 N 1.333 10 residues pruned to eliminate duplicates Z: 10 11.183 1.687 0.612 0.673 0.778 0.667 CA 1.503 10 residues pruned to eliminate duplicates Z: 26 17.019 1.844 0.546 0.497 0.880 0.480 CB 1.360 28 residues pruned to eliminate duplicates Z: 7 11.516 1.784 0.741 0.858 0.833 0.500 CA 1.337 7 residues pruned to eliminate duplicates Z: 16 13.535 1.955 0.435 0.435 0.867 0.667 N 1.538 19 residues pruned to eliminate duplicates Z: 8 5.679 1.802 0.500 0.362 0.714 0.429 N 1.290 8 residues pruned to eliminate duplicates Z: 17 15.238 1.929 0.582 0.336 0.938 0.625 CB 1.592 16 residues pruned to eliminate duplicates Z: 6 4.002 1.660 0.131 0.510 1.000 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 17 9.132 1.917 0.181 0.389 0.812 0.562 CB 1.396 17 residues pruned to eliminate duplicates Z: 18 9.483 1.694 0.549 0.383 0.824 0.588 CB 1.206 18 residues pruned to eliminate duplicates Z: 22 10.283 1.768 0.367 0.345 0.905 0.571 CB 1.215 22 residues pruned to eliminate duplicates Z: 23 11.691 1.798 0.562 0.383 0.773 0.636 CB 1.301 20 residues pruned to eliminate duplicates 6 1.850 1.276 0.319 0.422 0.800 0.400 O 0.666 ? Z: 8 2.913 1.410 0.556 0.114 0.714 0.143 O 1.145 8 residues pruned to eliminate duplicates Z: 11 9.450 1.853 0.479 0.474 0.800 0.600 CB 1.399 11 residues pruned to eliminate duplicates Z: 13 9.698 1.675 0.425 0.529 0.833 0.667 N 1.368 12 residues pruned to eliminate duplicates Z: 6 6.678 1.609 0.467 0.724 1.000 0.200 CA 1.033 6 residues pruned to eliminate duplicates Z: 8 4.150 1.752 0.592 0.284 0.714 0.286 CB 1.004 8 residues pruned to eliminate duplicates Z: 15 17.975 1.964 0.909 0.637 0.929 0.643 CA 1.213 15 residues pruned to eliminate duplicates Z: 13 22.899 2.081 0.918 0.827 1.000 0.333 CA 1.248 14 residues pruned to eliminate duplicates Z: 13 19.758 2.060 0.877 0.822 1.000 0.333 CA 1.116 13 residues pruned to eliminate duplicates Z: 14 19.086 1.971 0.847 0.695 1.000 0.538 CA 1.217 14 residues pruned to eliminate duplicates Z: 9 11.600 1.898 0.890 0.503 0.875 0.750 CA 1.303 8 residues pruned to eliminate duplicates Z: 14 16.798 1.960 0.921 0.776 0.846 0.231 CA 1.146 14 residues pruned to eliminate duplicates Z: 9 10.296 2.042 0.884 0.485 0.750 0.375 CA 1.281 9 residues pruned to eliminate duplicates Z: 9 12.843 2.021 1.003 0.480 0.875 0.500 CA 1.307 9 residues pruned to eliminate duplicates Z: 14 18.856 2.052 0.856 0.677 0.923 0.385 CA 1.264 14 residues pruned to eliminate duplicates Z: 9 10.219 2.037 0.726 0.591 0.875 0.375 CA 1.077 9 residues pruned to eliminate duplicates Z: 6 3.126 1.510 0.191 0.527 1.000 0.600 CB 0.756 Z: 10 4.269 1.649 0.418 0.309 0.778 0.222 CB 0.967 6 residues pruned to eliminate duplicates Z: 9 10.496 1.683 0.570 0.513 1.000 0.750 O 1.386 10 residues pruned to eliminate duplicates Z: 6 3.695 1.572 0.523 0.467 0.600 0.600 CA 1.189 6 residues pruned to eliminate duplicates Z: 7 2.577 1.650 0.301 0.253 0.667 0.000 CA 0.977 Z: 6 2.853 1.315 0.761 0.498 1.000 0.600 CA 0.552 13 residues pruned to eliminate duplicates Z: 6 3.291 1.341 0.474 0.457 1.000 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 8 2.079 1.585 0.340 0.071 0.714 0.286 CA 0.907 Z: 10 5.155 1.219 0.278 0.661 0.889 0.444 O 1.069 10 residues pruned to eliminate duplicates Z: 21 9.321 1.460 0.535 0.410 0.950 0.200 CA 1.076 32 residues pruned to eliminate duplicates Z: 6 5.599 1.358 0.667 0.764 0.800 0.600 N 1.095 6 residues pruned to eliminate duplicates 8 1.493 1.243 0.030 0.403 0.571 0.000 CB 0.855 ? Z: 7 5.890 1.536 0.315 0.587 1.000 0.333 CB 1.095 7 residues pruned to eliminate duplicates Z: 8 6.309 1.507 0.614 0.582 1.000 0.571 CA 0.906 8 residues pruned to eliminate duplicates Z: 8 2.686 1.389 0.542 0.550 0.571 0.286 N 0.790 8 residues pruned to eliminate duplicates Z: 11 8.090 1.454 0.594 0.663 0.900 0.400 CB 1.055 8 residues pruned to eliminate duplicates Z: 6 7.311 1.542 0.980 0.745 0.800 0.600 CA 1.076 6 residues pruned to eliminate duplicates Z: 19 12.553 1.956 0.332 0.547 0.778 0.444 CA 1.394 19 residues pruned to eliminate duplicates Z: 6 2.501 1.592 0.763 0.271 0.800 0.200 CA 0.646 Z: 6 11.276 1.817 0.984 0.626 1.000 0.800 CA 1.243 Z: 6 2.741 1.410 0.126 0.426 1.000 0.600 CA 0.834 6 residues pruned to eliminate duplicates Z: 15 9.324 1.948 0.504 0.465 0.929 0.714 CA 0.949 21 residues pruned to eliminate duplicates Z: 15 11.895 1.898 0.475 0.549 0.929 0.571 CA 1.166 15 residues pruned to eliminate duplicates Z: 16 12.018 1.840 0.403 0.611 0.933 0.667 CA 1.158 16 residues pruned to eliminate duplicates Z: 16 11.136 1.837 0.442 0.611 0.933 0.600 CA 1.046 16 residues pruned to eliminate duplicates Z: 19 10.519 1.903 0.459 0.437 0.722 0.500 CA 1.319 19 residues pruned to eliminate duplicates Z: 18 13.643 1.957 0.443 0.496 1.000 0.588 CA 1.177 18 residues pruned to eliminate duplicates Z: 14 12.069 1.704 0.804 0.734 0.923 0.692 CA 0.956 14 residues pruned to eliminate duplicates Z: 18 13.564 1.984 0.548 0.604 0.824 0.706 CA 1.179 18 residues pruned to eliminate duplicates Z: 22 14.531 1.937 0.591 0.601 0.857 0.667 CA 1.090 22 residues pruned to eliminate duplicates Z: 23 18.322 1.937 0.505 0.535 0.909 0.545 CA 1.424 29 residues pruned to eliminate duplicates Z: 12 14.479 1.879 0.755 0.818 0.909 0.909 CA 1.105 12 residues pruned to eliminate duplicates Z: 27 18.161 1.916 0.530 0.540 0.885 0.577 CA 1.321 27 residues pruned to eliminate duplicates Z: 16 10.775 1.810 0.646 0.593 0.867 0.400 CA 0.986 16 residues pruned to eliminate duplicates Z: 8 8.195 1.983 0.604 0.419 0.857 0.429 CA 1.237 8 residues pruned to eliminate duplicates Z: 20 10.623 1.884 0.580 0.453 0.789 0.263 CA 1.088 20 residues pruned to eliminate duplicates Z: 12 12.057 2.053 0.223 0.678 0.909 0.636 CA 1.352 12 residues pruned to eliminate duplicates 6 1.991 1.964 -0.081 0.100 0.600 0.200 CA 1.370 ? Z: 20 11.521 1.933 0.313 0.482 0.789 0.316 CB 1.343 20 residues pruned to eliminate duplicates Z: 12 11.381 1.846 0.540 0.891 1.000 0.818 CA 0.868 12 residues pruned to eliminate duplicates Z: 16 13.222 1.939 0.269 0.590 0.933 0.733 CA 1.364 16 residues pruned to eliminate duplicates Z: 17 13.222 1.956 0.396 0.499 0.875 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 19 15.643 1.948 0.562 0.552 0.833 0.444 CB 1.383 19 residues pruned to eliminate duplicates Z: 18 14.360 2.006 0.331 0.572 0.882 0.529 CB 1.379 18 residues pruned to eliminate duplicates Z: 13 10.781 1.930 0.443 0.675 0.750 0.583 CA 1.268 13 residues pruned to eliminate duplicates Z: 13 16.358 2.056 0.369 0.656 1.000 0.667 CB 1.451 13 residues pruned to eliminate duplicates Z: 9 20.888 2.112 0.732 0.899 1.000 0.750 CA 1.443 9 residues pruned to eliminate duplicates Z: 6 5.653 1.662 0.672 0.366 0.800 0.600 CA 1.314 6 residues pruned to eliminate duplicates Z: 16 9.337 2.014 0.196 0.447 0.867 0.600 CB 1.219 16 residues pruned to eliminate duplicates Z: 13 12.649 1.928 0.366 0.534 0.917 0.667 CA 1.463 13 residues pruned to eliminate duplicates Z: 22 15.925 1.952 0.380 0.540 0.905 0.571 CB 1.370 22 residues pruned to eliminate duplicates Z: 10 7.663 1.881 0.029 0.538 0.889 0.444 CB 1.430 10 residues pruned to eliminate duplicates Z: 22 12.934 1.942 0.207 0.527 0.905 0.619 CB 1.296 22 residues pruned to eliminate duplicates Z: 16 7.841 1.906 0.159 0.371 0.933 0.467 CB 1.128 16 residues pruned to eliminate duplicates Z: 28 17.835 1.986 0.236 0.614 0.926 0.519 CB 1.356 28 residues pruned to eliminate duplicates Z: 36 23.666 1.866 0.606 0.567 1.000 0.400 CB 1.252 36 residues pruned to eliminate duplicates Z: 28 18.536 1.988 0.434 0.537 0.963 0.630 CA 1.253 28 residues pruned to eliminate duplicates Z: 14 12.996 1.900 0.614 0.506 0.923 0.462 CB 1.265 14 residues pruned to eliminate duplicates Z: 23 16.268 1.874 0.440 0.512 0.909 0.318 CB 1.397 23 residues pruned to eliminate duplicates Z: 30 14.392 1.938 0.376 0.425 0.862 0.379 CA 1.257 30 residues pruned to eliminate duplicates Z: 23 13.727 1.919 0.312 0.507 0.909 0.409 CB 1.270 23 residues pruned to eliminate duplicates Z: 23 17.335 1.834 0.596 0.557 1.000 0.500 CB 1.195 23 residues pruned to eliminate duplicates Z: 22 13.924 1.928 0.341 0.482 0.952 0.333 CB 1.256 22 residues pruned to eliminate duplicates Z: 27 19.826 2.013 0.413 0.589 0.923 0.538 CB 1.359 27 residues pruned to eliminate duplicates Z: 17 17.736 1.947 0.408 0.730 1.000 0.750 CB 1.314 17 residues pruned to eliminate duplicates Z: 34 16.240 1.910 0.380 0.479 0.909 0.455 CB 1.205 34 residues pruned to eliminate duplicates Z: 33 17.475 1.951 0.399 0.499 0.844 0.469 CB 1.342 33 residues pruned to eliminate duplicates Z: 19 17.727 1.970 0.383 0.735 0.889 0.389 CB 1.397 19 residues pruned to eliminate duplicates Z: 32 15.575 1.969 0.264 0.522 0.871 0.516 CB 1.264 32 residues pruned to eliminate duplicates Z: 27 13.720 1.911 0.286 0.502 0.885 0.385 CB 1.236 27 residues pruned to eliminate duplicates Z: 25 16.594 1.951 0.529 0.504 0.917 0.542 CB 1.234 25 residues pruned to eliminate duplicates Z: 36 17.408 1.973 0.354 0.509 0.914 0.486 CB 1.194 36 residues pruned to eliminate duplicates Z: 12 5.822 1.962 0.176 0.512 0.727 0.727 CA 1.034 12 residues pruned to eliminate duplicates Z: 31 20.729 1.988 0.475 0.603 0.900 0.533 CB 1.300 31 residues pruned to eliminate duplicates Z: 33 18.683 1.843 0.576 0.437 0.906 0.406 CB 1.339 35 residues pruned to eliminate duplicates Z: 8 10.231 2.029 0.182 0.858 1.000 0.714 CA 1.188 8 residues pruned to eliminate duplicates Z: 11 8.583 2.067 0.116 0.554 0.900 0.700 CA 1.240 11 residues pruned to eliminate duplicates Z: 12 7.796 2.015 0.178 0.582 0.727 0.636 CA 1.258 12 residues pruned to eliminate duplicates Z: 38 24.221 2.012 0.357 0.615 0.919 0.649 CA 1.423 38 residues pruned to eliminate duplicates Z: 28 17.905 1.952 0.549 0.528 0.926 0.556 CB 1.198 28 residues pruned to eliminate duplicates Z: 11 10.650 2.158 0.264 0.621 0.900 0.700 CA 1.224 11 residues pruned to eliminate duplicates Z: 28 15.887 1.944 0.399 0.574 0.852 0.593 CA 1.228 31 residues pruned to eliminate duplicates Z: 26 28.323 1.917 0.499 0.877 0.960 0.720 CB 1.492 26 residues pruned to eliminate duplicates Z: 31 28.301 2.089 0.584 0.651 0.900 0.667 CA 1.507 31 residues pruned to eliminate duplicates Z: 26 16.829 2.019 0.526 0.541 0.840 0.640 CB 1.250 26 residues pruned to eliminate duplicates Z: 13 19.257 2.007 0.977 0.606 0.917 0.583 CB 1.383 13 residues pruned to eliminate duplicates Z: 22 29.325 2.084 0.620 0.827 0.952 0.762 CB 1.500 22 residues pruned to eliminate duplicates Z: 16 13.109 1.951 0.633 0.546 0.867 0.533 CB 1.172 16 residues pruned to eliminate duplicates Z: 21 22.280 2.065 0.404 0.848 0.900 0.850 CB 1.416 21 residues pruned to eliminate duplicates Z: 19 23.308 2.028 0.454 0.783 0.944 0.833 CB 1.539 19 residues pruned to eliminate duplicates Z: 13 10.641 1.946 0.597 0.627 0.750 0.583 CB 1.170 13 residues pruned to eliminate duplicates Z: 16 11.880 2.025 0.550 0.576 0.933 0.533 CB 0.973 16 residues pruned to eliminate duplicates Z: 8 11.970 2.187 0.152 0.689 1.000 0.714 CB 1.510 8 residues pruned to eliminate duplicates Z: 11 14.424 2.148 0.486 0.680 0.800 0.600 CB 1.514 11 residues pruned to eliminate duplicates Z: 17 20.884 2.070 0.335 0.800 1.000 0.688 CA 1.453 17 residues pruned to eliminate duplicates Z: 19 12.646 2.043 0.049 0.678 0.833 0.500 CB 1.417 19 residues pruned to eliminate duplicates Z: 20 19.781 2.028 0.378 0.774 0.895 0.579 CB 1.425 20 residues pruned to eliminate duplicates Z: 15 20.397 2.190 0.279 0.814 0.929 0.643 CB 1.595 15 residues pruned to eliminate duplicates Z: 18 24.863 2.105 0.390 0.825 1.000 0.765 CA 1.555 18 residues pruned to eliminate duplicates Z: 23 26.861 2.011 0.737 0.761 0.909 0.636 CB 1.430 23 residues pruned to eliminate duplicates Z: 18 19.758 2.078 0.717 0.701 0.882 0.471 CB 1.267 18 residues pruned to eliminate duplicates Z: 19 25.736 2.073 0.762 0.832 0.944 0.500 CB 1.321 19 residues pruned to eliminate duplicates Z: 18 24.484 2.045 0.889 0.811 0.882 0.353 CB 1.329 18 residues pruned to eliminate duplicates Z: 26 23.901 2.013 0.718 0.786 0.800 0.560 CB 1.343 26 residues pruned to eliminate duplicates Z: 22 29.079 2.089 0.708 0.844 0.905 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 23 23.796 2.002 0.458 0.791 0.955 0.500 CA 1.410 23 residues pruned to eliminate duplicates Z: 14 9.564 1.915 0.217 0.727 0.923 0.846 CA 1.005 14 residues pruned to eliminate duplicates Z: 23 24.616 2.085 0.496 0.713 0.909 0.545 CB 1.526 23 residues pruned to eliminate duplicates Z: 16 16.465 1.889 0.494 0.710 1.000 0.600 CA 1.244 16 residues pruned to eliminate duplicates Z: 12 11.353 1.919 0.611 0.621 0.818 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 19 14.024 1.913 0.214 0.694 0.889 0.778 CA 1.341 19 residues pruned to eliminate duplicates Z: 17 15.681 1.890 0.322 0.699 1.000 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 15 12.557 1.905 0.300 0.560 0.929 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 18 20.481 1.944 0.673 0.753 1.000 0.765 CA 1.219 18 residues pruned to eliminate duplicates Z: 31 23.129 2.043 0.472 0.746 0.867 0.667 CA 1.300 31 residues pruned to eliminate duplicates Z: 21 20.713 2.000 0.623 0.788 0.950 0.700 CA 1.166 21 residues pruned to eliminate duplicates Z: 36 26.008 1.982 0.837 0.718 0.714 0.457 CB 1.388 36 residues pruned to eliminate duplicates Z: 21 29.288 1.939 0.924 0.857 1.000 0.750 CA 1.293 21 residues pruned to eliminate duplicates Z: 24 30.190 1.954 1.046 0.804 0.957 0.478 CB 1.262 24 residues pruned to eliminate duplicates Z: 22 30.756 1.900 1.139 0.860 0.952 0.619 CA 1.275 22 residues pruned to eliminate duplicates Z: 12 13.751 1.970 0.891 0.735 0.818 0.545 CA 1.101 12 residues pruned to eliminate duplicates Z: 24 14.229 1.840 0.802 0.546 0.826 0.478 CA 1.036 24 residues pruned to eliminate duplicates Z: 14 22.444 1.970 1.093 0.780 1.000 0.692 CA 1.179 14 residues pruned to eliminate duplicates Z: 22 29.852 2.007 0.871 0.845 1.000 0.714 CA 1.289 22 residues pruned to eliminate duplicates Z: 14 21.539 1.919 0.997 0.804 0.923 0.692 N 1.295 14 residues pruned to eliminate duplicates Z: 13 23.342 1.969 1.187 0.887 1.000 0.667 CA 1.128 13 residues pruned to eliminate duplicates Z: 9 11.417 2.016 0.434 0.582 0.750 0.250 CB 1.719 9 residues pruned to eliminate duplicates Z: 6 10.461 1.920 0.750 0.708 1.000 0.200 CA 1.152 6 residues pruned to eliminate duplicates Z: 10 8.759 1.986 0.519 0.446 0.778 0.111 CB 1.314 10 residues pruned to eliminate duplicates Z: 12 12.578 1.804 0.547 0.759 1.000 0.727 CB 1.079 12 residues pruned to eliminate duplicates Z: 8 12.616 2.062 0.418 0.716 1.000 0.857 CA 1.342 8 residues pruned to eliminate duplicates Z: 14 8.317 1.899 0.315 0.535 0.923 0.692 CA 0.967 14 residues pruned to eliminate duplicates Z: 13 9.042 1.965 0.331 0.579 0.917 0.667 CA 1.008 13 residues pruned to eliminate duplicates Z: 13 9.950 1.963 0.544 0.611 0.833 0.667 CA 1.023 13 residues pruned to eliminate duplicates Z: 11 12.196 1.999 0.413 0.653 1.000 0.500 CA 1.184 11 residues pruned to eliminate duplicates 8 1.515 1.281 0.703 0.401 0.429 0.143 CB 0.679 ? Z: 7 3.807 1.343 0.571 0.563 1.000 0.000 CB 0.693 Z: 6 4.447 1.420 0.748 0.403 0.800 0.400 CB 1.110 3 residues pruned to eliminate duplicates Z: 6 3.236 1.258 0.761 0.517 1.000 0.400 CB 0.642 6 residues pruned to eliminate duplicates Z: 12 9.752 1.726 0.435 0.655 0.909 0.545 CA 1.131 12 residues pruned to eliminate duplicates Z: 16 23.176 1.903 0.858 0.844 0.933 0.467 CB 1.349 17 residues pruned to eliminate duplicates Z: 12 16.978 1.804 0.641 0.809 0.909 0.455 CB 1.454 12 residues pruned to eliminate duplicates Z: 16 19.236 1.879 0.683 0.826 0.867 0.667 CA 1.367 16 residues pruned to eliminate duplicates Z: 12 17.972 2.072 0.718 0.723 0.909 0.727 CB 1.369 12 residues pruned to eliminate duplicates Z: 15 19.944 1.981 0.773 0.828 0.857 0.643 CB 1.333 15 residues pruned to eliminate duplicates Z: 15 17.164 1.987 0.656 0.739 0.857 0.643 CB 1.313 15 residues pruned to eliminate duplicates Z: 14 24.747 2.011 0.820 0.899 1.000 0.769 CB 1.341 14 residues pruned to eliminate duplicates Z: 15 23.172 1.945 0.844 0.855 0.929 0.643 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 26.302 1.912 1.001 0.906 1.000 0.500 CA 1.306 15 residues pruned to eliminate duplicates Z: 15 17.748 1.931 0.758 0.803 0.786 0.286 CB 1.366 15 residues pruned to eliminate duplicates Z: 16 19.006 1.789 1.006 0.805 0.800 0.533 CA 1.310 16 residues pruned to eliminate duplicates Z: 20 19.743 1.795 0.738 0.781 0.895 0.579 CB 1.268 20 residues pruned to eliminate duplicates Z: 20 25.316 1.821 0.971 0.821 0.947 0.579 CB 1.293 20 residues pruned to eliminate duplicates Z: 10 8.805 1.674 0.564 0.770 1.000 0.444 CB 0.883 10 residues pruned to eliminate duplicates Z: 19 18.775 1.756 0.733 0.826 0.944 0.389 CB 1.161 19 residues pruned to eliminate duplicates Z: 19 14.345 1.699 0.786 0.671 0.778 0.278 CB 1.224 19 residues pruned to eliminate duplicates Z: 9 6.990 1.837 0.241 0.633 0.875 0.625 N 1.094 7 residues pruned to eliminate duplicates Z: 9 7.714 1.825 0.080 0.647 1.000 0.625 N 1.206 9 residues pruned to eliminate duplicates Z: 10 7.026 1.907 0.354 0.552 0.778 0.444 N 1.108 10 residues pruned to eliminate duplicates Z: 11 9.564 1.859 0.334 0.519 1.000 0.500 N 1.197 11 residues pruned to eliminate duplicates Z: 7 11.423 2.107 0.287 0.817 0.833 0.667 N 1.567 7 residues pruned to eliminate duplicates Z: 14 13.526 1.911 0.321 0.644 0.923 0.769 N 1.407 14 residues pruned to eliminate duplicates Z: 17 10.494 1.783 0.231 0.550 0.938 0.562 N 1.214 16 residues pruned to eliminate duplicates Z: 9 8.487 1.921 0.637 0.610 0.875 0.500 N 0.982 11 residues pruned to eliminate duplicates Z: 6 3.113 1.423 0.233 0.420 1.000 0.800 CA 0.862 6 residues pruned to eliminate duplicates Z: 8 4.798 1.460 0.431 0.514 0.714 0.571 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 3.163 1.316 1.189 0.284 0.800 0.400 CA 0.783 5 residues pruned to eliminate duplicates Z: 6 3.393 1.589 0.209 0.283 0.800 0.800 CA 1.260 6 residues pruned to eliminate duplicates Z: 16 12.716 2.057 0.554 0.364 0.733 0.467 N 1.621 16 residues pruned to eliminate duplicates Z: 19 17.090 2.163 0.428 0.532 0.889 0.833 CB 1.421 19 residues pruned to eliminate duplicates Z: 17 23.939 2.215 0.503 0.629 0.938 0.750 CB 1.698 17 residues pruned to eliminate duplicates Z: 20 22.941 2.160 0.492 0.670 0.947 0.579 CA 1.474 20 residues pruned to eliminate duplicates Z: 18 22.350 2.237 0.465 0.593 0.882 0.765 CB 1.714 19 residues pruned to eliminate duplicates Z: 8 14.277 1.890 0.851 0.839 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 22 17.697 2.115 0.427 0.525 0.905 0.524 CB 1.379 22 residues pruned to eliminate duplicates Z: 21 21.432 2.155 0.580 0.597 0.900 0.700 CA 1.425 21 residues pruned to eliminate duplicates Z: 25 26.881 2.151 0.581 0.617 0.917 0.583 CA 1.575 41 residues pruned to eliminate duplicates Z: 19 25.467 2.000 0.848 0.754 0.889 0.444 CB 1.457 19 residues pruned to eliminate duplicates Z: 10 17.170 2.199 1.137 0.681 0.778 0.333 CB 1.326 10 residues pruned to eliminate duplicates Z: 21 26.584 2.166 0.768 0.613 0.950 0.600 CA 1.468 21 residues pruned to eliminate duplicates Z: 22 24.709 2.109 0.724 0.617 1.000 0.619 CA 1.328 22 residues pruned to eliminate duplicates Z: 28 27.869 2.053 0.670 0.575 0.926 0.556 CB 1.571 28 residues pruned to eliminate duplicates Z: 24 25.444 2.111 0.501 0.665 0.913 0.565 CB 1.574 24 residues pruned to eliminate duplicates Z: 27 29.874 2.102 0.613 0.632 0.962 0.577 CA 1.587 27 residues pruned to eliminate duplicates Z: 27 27.911 2.095 0.704 0.642 0.923 0.654 CB 1.454 33 residues pruned to eliminate duplicates Z: 20 22.616 1.988 0.617 0.753 0.895 0.684 CA 1.439 20 residues pruned to eliminate duplicates Z: 7 3.159 1.439 0.638 0.347 0.833 0.000 CB 0.775 7 residues pruned to eliminate duplicates Z: 16 7.837 2.032 0.141 0.405 0.800 0.533 CB 1.206 15 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 47 D: 12 E: 14 F: 9 G: 22 H: 39 I: 80 J: 10 K: 7 L: 20 M: 15 N: 26 O: 12 CC for partial structure against native data = 23.87 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.504, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.575, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.639, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2899 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 536 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 28.042 1.948 0.329 0.862 0.973 0.676 CB 1.344 B: 19 21.598 2.113 0.456 0.747 0.889 0.611 CB 1.493 C: 13 25.437 2.176 1.012 0.844 0.917 0.750 CA 1.362 13 residues pruned to eliminate duplicates D: 21 26.319 2.058 0.442 0.892 1.000 0.650 CB 1.425 21 residues pruned to eliminate duplicates E: 16 19.724 2.044 0.300 0.872 0.933 0.867 CB 1.498 16 residues pruned to eliminate duplicates F: 18 17.932 2.071 0.258 0.761 0.882 0.765 CB 1.500 18 residues pruned to eliminate duplicates G: 36 33.028 1.942 0.567 0.848 0.943 0.600 CB 1.443 32 residues pruned to eliminate duplicates H: 17 24.824 2.166 0.356 0.917 1.000 0.938 CA 1.491 17 residues pruned to eliminate duplicates I: 15 11.189 1.724 0.596 0.559 0.857 0.643 CB 1.197 J: 12 19.773 2.081 0.599 0.820 1.000 0.455 CA 1.357 K: 12 19.632 2.020 0.869 0.831 0.818 0.727 CA 1.439 11 residues pruned to eliminate duplicates L: 17 15.769 1.773 0.668 0.741 0.812 0.562 CB 1.322 17 residues pruned to eliminate duplicates M: 27 18.180 1.804 0.311 0.687 0.962 0.692 CB 1.321 N: 8 7.737 1.731 0.427 0.541 0.857 0.429 CB 1.327 O: 12 20.040 2.063 0.762 0.820 1.000 0.455 CA 1.259 12 residues pruned to eliminate duplicates P: 14 14.056 1.859 0.633 0.769 0.846 0.692 CA 1.196 Q: 9 10.631 1.929 0.234 0.871 0.875 0.750 CB 1.316 R: 18 16.016 1.966 0.430 0.782 0.882 0.647 CB 1.222 18 residues pruned to eliminate duplicates S: 21 12.917 1.835 0.264 0.524 0.950 0.600 CB 1.280 19 residues pruned to eliminate duplicates T: 6 7.451 1.992 -0.052 0.815 1.000 0.800 CB 1.341 U: 36 35.072 1.978 0.567 0.866 0.971 0.457 CB 1.442 36 residues pruned to eliminate duplicates V: 25 25.850 1.881 0.697 0.847 0.917 0.667 CA 1.339 21 residues pruned to eliminate duplicates W: 9 2.464 1.608 -0.016 0.185 0.625 0.375 C 1.287 X: 14 18.819 1.896 0.832 0.721 0.923 0.538 CB 1.333 14 residues pruned to eliminate duplicates Y: 10 11.694 1.721 0.753 0.895 1.000 0.778 CB 0.926 10 residues pruned to eliminate duplicates Z: 7 8.034 1.664 0.214 0.753 1.000 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 6 5.666 1.760 0.529 0.666 0.800 0.600 N 1.010 6 residues pruned to eliminate duplicates Z: 8 9.379 1.936 0.410 0.808 0.857 0.714 CA 1.158 7 residues pruned to eliminate duplicates Z: 18 19.598 1.999 0.393 0.871 0.882 0.824 CB 1.411 19 residues pruned to eliminate duplicates Z: 25 23.853 1.994 0.337 0.871 0.958 0.750 CB 1.389 25 residues pruned to eliminate duplicates Z: 19 10.718 1.803 0.545 0.380 0.833 0.389 CB 1.236 Z: 9 7.268 1.637 0.544 0.544 0.875 0.625 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 16.552 2.021 0.401 0.869 0.900 0.700 CB 1.500 11 residues pruned to eliminate duplicates Z: 10 10.793 1.817 0.215 0.619 1.000 0.667 CB 1.458 Z: 13 21.664 1.900 0.985 0.816 0.917 0.500 CB 1.374 13 residues pruned to eliminate duplicates Z: 10 8.835 1.868 0.240 0.550 0.889 0.444 CA 1.363 Z: 18 9.799 1.891 0.534 0.399 0.824 0.588 CA 1.107 11 residues pruned to eliminate duplicates Z: 7 8.617 1.726 0.244 0.853 1.000 1.000 CA 1.211 Z: 26 24.573 1.993 0.627 0.597 1.000 0.600 CB 1.382 22 residues pruned to eliminate duplicates Z: 18 35.082 2.024 1.263 0.920 1.000 0.706 CA 1.309 18 residues pruned to eliminate duplicates Z: 19 11.288 1.905 0.341 0.461 0.944 0.500 CB 1.148 Z: 24 26.501 2.031 0.422 0.884 0.957 0.870 CB 1.445 24 residues pruned to eliminate duplicates Z: 16 15.694 1.752 0.938 0.823 0.867 0.400 CA 1.041 12 residues pruned to eliminate duplicates Z: 23 21.994 2.016 0.233 0.914 0.955 0.955 CA 1.398 23 residues pruned to eliminate duplicates Z: 7 9.929 1.904 0.364 0.743 0.833 0.833 N 1.507 7 residues pruned to eliminate duplicates Z: 34 33.063 1.964 0.640 0.857 0.970 0.576 CA 1.359 34 residues pruned to eliminate duplicates Z: 9 7.714 1.825 0.294 0.498 1.000 0.750 N 1.158 Z: 18 21.601 2.100 0.467 0.753 0.941 0.706 CB 1.442 19 residues pruned to eliminate duplicates Z: 29 18.408 1.887 0.640 0.805 0.750 0.464 CB 1.149 29 residues pruned to eliminate duplicates Z: 16 17.924 1.792 0.465 0.881 1.000 0.667 CA 1.277 8 residues pruned to eliminate duplicates Z: 43 38.190 2.011 0.556 0.886 1.000 0.643 CA 1.359 43 residues pruned to eliminate duplicates Z: 26 26.056 1.946 0.391 0.903 1.000 0.920 CB 1.372 24 residues pruned to eliminate duplicates Z: 6 7.401 2.009 0.088 0.603 1.000 0.600 CB 1.374 Z: 14 8.922 1.995 0.122 0.467 0.923 0.615 CB 1.238 Z: 14 17.170 1.788 0.403 0.890 1.000 0.923 CB 1.366 14 residues pruned to eliminate duplicates Z: 16 32.237 2.015 1.354 0.904 0.933 0.533 CA 1.339 16 residues pruned to eliminate duplicates Z: 8 9.308 1.817 0.623 0.541 0.857 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 15 16.287 1.718 0.680 0.870 0.929 0.571 CB 1.185 Z: 19 27.356 2.093 0.652 0.910 1.000 0.778 CA 1.322 19 residues pruned to eliminate duplicates Z: 10 4.002 1.446 0.331 0.508 0.667 0.556 CA 1.032 Z: 14 13.845 1.731 0.530 0.832 0.846 0.462 CB 1.287 14 residues pruned to eliminate duplicates Z: 12 9.226 2.138 0.020 0.508 1.000 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 18 24.091 2.033 0.723 0.866 1.000 0.706 CB 1.221 18 residues pruned to eliminate duplicates Z: 7 8.886 2.095 0.051 0.858 1.000 1.000 CA 1.213 7 residues pruned to eliminate duplicates Z: 15 19.012 1.939 0.670 0.822 1.000 0.786 CA 1.187 15 residues pruned to eliminate duplicates Z: 11 8.622 1.757 0.356 0.687 0.900 0.800 N 1.071 9 residues pruned to eliminate duplicates Z: 17 18.731 1.837 0.458 0.865 1.000 0.875 CA 1.281 16 residues pruned to eliminate duplicates Z: 14 23.189 1.951 1.059 0.814 0.923 0.462 CB 1.320 14 residues pruned to eliminate duplicates Z: 17 12.316 1.860 0.310 0.508 0.875 0.562 CB 1.432 18 residues pruned to eliminate duplicates Z: 9 9.632 1.969 0.090 0.834 0.875 0.625 CA 1.358 9 residues pruned to eliminate duplicates Z: 22 17.565 2.017 0.682 0.503 0.762 0.571 CB 1.478 32 residues pruned to eliminate duplicates Z: 14 19.670 1.763 0.549 0.931 1.000 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 11 17.005 2.011 0.541 0.888 0.900 0.800 CA 1.389 11 residues pruned to eliminate duplicates Z: 9 7.058 1.705 0.569 0.385 0.750 0.375 N 1.406 9 residues pruned to eliminate duplicates Z: 24 24.203 1.982 0.418 0.924 1.000 0.826 CB 1.261 24 residues pruned to eliminate duplicates Z: 10 7.946 1.820 0.268 0.614 0.889 0.778 CB 1.159 Z: 16 17.634 1.907 0.521 0.871 0.933 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 7 3.990 1.776 0.112 0.390 0.833 0.333 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 11.078 1.763 0.564 0.750 0.857 0.857 N 1.418 Z: 7 8.205 1.599 0.413 0.688 1.000 0.500 CA 1.248 Z: 7 9.996 1.977 0.143 0.728 1.000 0.667 CB 1.470 Z: 23 19.179 1.942 0.607 0.504 0.955 0.545 CA 1.368 23 residues pruned to eliminate duplicates Z: 7 2.088 1.808 -0.100 0.238 0.667 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 9 12.374 1.936 0.431 0.866 1.000 0.625 CA 1.156 9 residues pruned to eliminate duplicates Z: 17 9.511 1.760 0.401 0.417 0.875 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 14 15.316 1.910 0.625 0.790 0.923 0.769 CA 1.149 14 residues pruned to eliminate duplicates Z: 22 19.935 2.006 0.496 0.661 0.952 0.714 CB 1.310 20 residues pruned to eliminate duplicates Z: 11 5.404 1.672 0.079 0.508 0.800 0.500 CB 1.174 9 residues pruned to eliminate duplicates Z: 19 11.966 1.910 0.621 0.392 0.833 0.556 CB 1.225 20 residues pruned to eliminate duplicates Z: 14 12.502 1.893 0.422 0.783 0.846 0.615 CA 1.186 14 residues pruned to eliminate duplicates Z: 9 11.141 1.950 0.901 0.406 0.750 0.625 CA 1.563 9 residues pruned to eliminate duplicates Z: 34 33.262 1.983 0.714 0.907 0.939 0.697 CB 1.289 34 residues pruned to eliminate duplicates Z: 20 18.940 1.909 0.531 0.749 1.000 0.684 CB 1.191 20 residues pruned to eliminate duplicates Z: 12 11.135 1.938 0.308 0.478 0.909 0.545 N 1.490 12 residues pruned to eliminate duplicates Z: 22 21.560 1.806 0.785 0.871 0.952 0.381 CB 1.117 22 residues pruned to eliminate duplicates Z: 9 6.853 1.610 0.338 0.650 0.875 0.875 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 9.560 1.793 0.755 0.845 0.667 0.500 CA 1.383 13 residues pruned to eliminate duplicates Z: 7 14.051 1.964 0.392 0.822 1.000 0.667 N 1.587 8 residues pruned to eliminate duplicates Z: 19 21.237 2.189 0.497 0.516 0.944 0.611 CB 1.592 16 residues pruned to eliminate duplicates Z: 13 12.887 1.762 0.810 0.778 0.833 0.500 CB 1.095 Z: 7 7.406 1.767 0.236 0.632 1.000 0.833 CB 1.223 Z: 8 5.610 1.814 0.031 0.517 0.857 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 11 11.379 1.925 0.459 0.849 0.900 0.700 CA 1.055 11 residues pruned to eliminate duplicates Z: 8 7.199 1.833 0.204 0.790 0.857 0.714 CA 1.116 6 residues pruned to eliminate duplicates Z: 15 22.432 1.817 0.711 0.881 1.000 0.714 N 1.397 15 residues pruned to eliminate duplicates Z: 9 10.665 1.953 0.410 0.514 0.875 0.750 CA 1.543 9 residues pruned to eliminate duplicates Z: 15 10.707 1.720 0.321 0.836 0.929 0.714 CB 1.015 15 residues pruned to eliminate duplicates Z: 14 18.645 1.990 0.608 0.754 0.923 0.615 CB 1.396 14 residues pruned to eliminate duplicates Z: 16 6.569 1.817 0.582 0.178 0.733 0.467 CB 1.187 21 residues pruned to eliminate duplicates Z: 12 13.823 1.866 0.684 0.832 0.818 0.818 CA 1.217 13 residues pruned to eliminate duplicates Z: 17 11.545 1.737 0.424 0.579 0.875 0.562 N 1.236 Z: 10 11.388 1.707 0.368 0.816 1.000 0.444 CA 1.235 10 residues pruned to eliminate duplicates Z: 10 12.121 1.815 0.361 0.607 1.000 0.556 CB 1.478 10 residues pruned to eliminate duplicates Z: 20 19.066 1.710 0.674 0.910 1.000 0.684 CB 1.084 15 residues pruned to eliminate duplicates Z: 11 20.165 2.054 0.609 0.859 1.000 0.600 CA 1.420 11 residues pruned to eliminate duplicates Z: 6 3.668 1.710 -0.028 0.579 0.800 0.600 CB 1.142 Z: 8 8.410 1.967 -0.147 0.837 1.000 0.857 CB 1.417 8 residues pruned to eliminate duplicates Z: 10 9.250 1.860 0.142 0.713 0.889 0.778 CB 1.346 10 residues pruned to eliminate duplicates Z: 17 13.224 1.815 0.203 0.840 0.875 0.750 CB 1.291 17 residues pruned to eliminate duplicates Z: 7 12.151 1.761 0.480 0.825 1.000 0.500 CA 1.436 7 residues pruned to eliminate duplicates Z: 26 21.140 1.944 0.576 0.608 0.880 0.640 CA 1.416 26 residues pruned to eliminate duplicates Z: 22 6.893 1.853 0.048 0.402 0.857 0.524 CB 1.002 16 residues pruned to eliminate duplicates Z: 8 9.040 1.889 0.215 0.616 0.857 0.714 CB 1.556 8 residues pruned to eliminate duplicates Z: 23 27.830 2.019 0.747 0.807 0.955 0.455 CA 1.348 23 residues pruned to eliminate duplicates Z: 19 17.808 2.107 0.657 0.700 0.833 0.333 CB 1.202 19 residues pruned to eliminate duplicates Z: 40 39.442 1.985 0.726 0.876 0.949 0.564 CA 1.411 43 residues pruned to eliminate duplicates Z: 11 11.863 1.981 0.839 0.902 1.000 0.500 CA 0.735 11 residues pruned to eliminate duplicates Z: 11 8.189 1.574 0.552 0.436 0.900 0.400 CB 1.258 Z: 9 5.408 1.504 0.649 0.777 0.625 0.500 CA 0.966 9 residues pruned to eliminate duplicates Z: 7 5.020 1.743 0.082 0.684 0.833 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 14 4.721 1.677 0.250 0.396 0.615 0.462 N 1.133 Z: 11 8.809 1.527 0.655 0.815 0.800 0.500 CB 1.048 11 residues pruned to eliminate duplicates Z: 8 7.443 1.838 0.359 0.651 1.000 0.857 CB 0.978 8 residues pruned to eliminate duplicates Z: 21 18.371 1.703 0.595 0.799 0.950 0.550 CB 1.225 21 residues pruned to eliminate duplicates Z: 14 12.810 1.794 0.239 0.720 0.923 0.538 CB 1.419 14 residues pruned to eliminate duplicates Z: 29 18.195 1.923 0.329 0.631 0.929 0.536 CB 1.281 31 residues pruned to eliminate duplicates Z: 14 4.947 1.856 -0.025 0.369 0.692 0.462 CB 1.261 13 residues pruned to eliminate duplicates Z: 32 30.559 1.974 0.683 0.905 1.000 0.677 CB 1.176 32 residues pruned to eliminate duplicates Z: 14 18.589 1.951 0.426 0.901 1.000 0.846 CA 1.323 13 residues pruned to eliminate duplicates Z: 6 3.882 1.382 0.211 0.644 1.000 0.400 CB 0.907 Z: 13 12.217 1.786 0.595 0.816 0.750 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 23 26.386 1.997 0.750 0.865 0.909 0.636 CA 1.297 23 residues pruned to eliminate duplicates Z: 27 32.833 1.925 0.801 0.865 0.962 0.731 CA 1.415 22 residues pruned to eliminate duplicates Z: 46 36.975 1.946 0.732 0.885 0.956 0.600 CB 1.235 46 residues pruned to eliminate duplicates Z: 9 15.771 1.937 0.686 0.828 1.000 0.500 CA 1.286 8 residues pruned to eliminate duplicates Z: 21 18.843 1.680 0.645 0.816 0.950 0.550 CA 1.219 21 residues pruned to eliminate duplicates Z: 20 20.713 2.105 0.463 0.626 0.947 0.474 CB 1.447 21 residues pruned to eliminate duplicates Z: 13 21.494 2.079 1.061 0.877 0.917 0.417 CB 1.147 13 residues pruned to eliminate duplicates Z: 16 18.780 1.761 0.600 0.875 0.933 0.533 CB 1.340 15 residues pruned to eliminate duplicates Z: 10 6.758 1.834 -0.171 0.633 1.000 0.667 CB 1.308 Z: 6 2.251 1.502 0.622 0.312 0.800 0.600 CB 0.637 Z: 6 2.805 1.330 0.620 0.479 0.800 0.800 CB 0.744 Z: 9 7.678 1.475 0.408 0.733 1.000 0.750 CA 1.060 9 residues pruned to eliminate duplicates Z: 6 6.512 1.775 0.343 0.473 1.000 0.800 C 1.255 5 residues pruned to eliminate duplicates Z: 10 12.978 1.897 0.664 0.794 0.889 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 24 19.922 1.985 0.198 0.878 1.000 0.826 CA 1.268 24 residues pruned to eliminate duplicates Z: 24 25.255 1.887 0.935 0.863 1.000 0.478 CB 1.058 24 residues pruned to eliminate duplicates Z: 8 5.410 1.698 0.393 0.435 1.000 0.571 CB 0.924 8 residues pruned to eliminate duplicates Z: 30 15.886 1.844 0.221 0.588 0.931 0.586 CB 1.293 30 residues pruned to eliminate duplicates Z: 26 20.650 1.885 0.334 0.680 0.960 0.800 CB 1.450 26 residues pruned to eliminate duplicates Z: 11 18.591 1.913 0.820 0.857 1.000 1.000 CA 1.244 11 residues pruned to eliminate duplicates Z: 7 3.827 1.734 0.683 0.765 1.000 0.667 CB 0.423 6 residues pruned to eliminate duplicates Z: 6 7.741 1.979 -0.007 0.750 1.000 1.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 12 13.209 1.794 0.480 0.858 1.000 0.818 CA 1.104 11 residues pruned to eliminate duplicates Z: 10 6.515 1.531 0.324 0.801 0.778 0.667 N 1.059 Z: 8 4.588 1.649 0.298 0.592 0.857 0.714 CB 0.865 Z: 14 13.774 1.909 0.688 0.551 0.769 0.615 CA 1.466 14 residues pruned to eliminate duplicates Z: 6 9.790 2.177 0.107 0.860 1.000 1.000 CB 1.335 6 residues pruned to eliminate duplicates Z: 6 6.061 1.907 0.620 0.496 1.000 0.600 CB 0.881 Z: 45 35.191 1.988 0.536 0.869 0.955 0.773 CA 1.330 45 residues pruned to eliminate duplicates Z: 17 20.376 2.108 0.469 0.881 1.000 0.688 CA 1.191 17 residues pruned to eliminate duplicates Z: 13 7.751 1.650 0.594 0.350 0.833 0.333 N 1.201 13 residues pruned to eliminate duplicates Z: 16 18.417 1.808 0.782 0.871 0.867 0.600 CB 1.242 16 residues pruned to eliminate duplicates 6 1.804 1.142 0.230 0.528 1.000 0.600 O 0.558 ? Z: 27 19.890 1.917 0.282 0.608 1.000 0.577 CA 1.433 27 residues pruned to eliminate duplicates Z: 9 13.887 1.798 0.923 0.845 0.750 0.625 CB 1.408 9 residues pruned to eliminate duplicates 7 1.886 1.518 0.506 0.357 0.667 0.500 CB 0.589 ? Z: 13 5.578 1.598 0.403 0.280 0.833 0.333 CB 1.104 Z: 16 13.513 1.684 0.364 0.840 0.933 0.933 CB 1.214 16 residues pruned to eliminate duplicates Z: 19 5.204 1.436 0.326 0.374 0.778 0.278 CB 0.948 Z: 20 11.448 1.873 0.545 0.319 0.842 0.474 CB 1.317 28 residues pruned to eliminate duplicates Z: 11 6.269 1.571 0.367 0.498 0.800 0.500 CB 1.157 Z: 6 4.473 1.349 0.604 0.655 0.800 0.600 CA 1.000 Z: 6 4.203 1.913 0.120 0.549 0.600 0.600 N 1.394 6 residues pruned to eliminate duplicates Z: 16 14.679 1.708 0.438 0.859 0.933 0.600 CB 1.216 16 residues pruned to eliminate duplicates Z: 9 9.151 1.799 0.639 0.747 0.875 0.375 CB 1.005 9 residues pruned to eliminate duplicates Z: 10 4.140 1.466 0.427 0.162 0.889 0.444 N 1.121 Z: 22 14.759 1.912 0.378 0.595 0.952 0.714 CA 1.173 22 residues pruned to eliminate duplicates Z: 6 6.812 1.720 0.648 0.485 1.000 0.600 CA 1.090 6 residues pruned to eliminate duplicates 7 1.593 1.481 0.786 0.201 0.667 0.167 N 0.526 ? Z: 20 17.605 1.728 0.723 0.839 0.947 0.526 CB 1.069 20 residues pruned to eliminate duplicates Z: 9 7.083 1.451 0.630 0.762 0.875 0.625 CA 0.959 Z: 15 20.894 1.967 0.395 0.893 1.000 0.786 CB 1.461 15 residues pruned to eliminate duplicates Z: 37 17.400 1.911 0.299 0.492 0.917 0.417 CB 1.285 37 residues pruned to eliminate duplicates Z: 12 4.387 1.622 0.198 0.282 0.818 0.545 N 1.064 12 residues pruned to eliminate duplicates Z: 14 3.754 1.420 0.752 0.169 0.615 0.231 N 1.017 Z: 10 2.482 1.541 0.313 0.330 0.778 0.333 N 0.633 Z: 19 13.045 2.016 0.275 0.414 0.889 0.500 CB 1.473 19 residues pruned to eliminate duplicates Z: 22 18.315 2.081 0.618 0.470 0.810 0.571 CB 1.511 22 residues pruned to eliminate duplicates Z: 10 5.123 1.552 0.405 0.481 0.778 0.222 CB 1.026 Z: 8 14.294 1.892 0.417 0.820 1.000 0.857 N 1.527 8 residues pruned to eliminate duplicates Z: 15 4.905 1.582 0.079 0.398 0.929 0.500 CB 0.921 Z: 9 5.394 1.899 0.651 0.493 0.750 0.375 CA 0.817 9 residues pruned to eliminate duplicates Z: 14 14.256 1.917 0.219 0.833 1.000 0.923 CA 1.270 14 residues pruned to eliminate duplicates Z: 6 4.084 1.895 -0.062 0.656 1.000 1.000 CB 0.889 7 residues pruned to eliminate duplicates Z: 7 5.887 1.796 0.167 0.841 1.000 0.833 CB 0.856 6 residues pruned to eliminate duplicates 6 1.486 1.258 -0.171 0.380 1.000 0.800 CB 0.724 ? Z: 8 15.436 2.064 0.532 0.864 1.000 0.571 CB 1.354 8 residues pruned to eliminate duplicates Z: 15 17.198 1.884 0.675 0.759 0.929 0.500 CA 1.246 15 residues pruned to eliminate duplicates Z: 12 13.032 1.833 0.360 0.850 0.909 0.727 CA 1.285 12 residues pruned to eliminate duplicates Z: 8 2.694 1.601 0.017 0.337 0.857 0.429 CA 0.872 7 residues pruned to eliminate duplicates Z: 7 7.576 1.623 0.354 0.711 1.000 0.833 N 1.162 Z: 13 4.556 1.478 0.519 0.246 0.833 0.333 CB 0.943 Z: 18 17.937 1.958 0.614 0.559 1.000 0.647 CA 1.300 18 residues pruned to eliminate duplicates Z: 6 3.774 1.442 0.596 0.565 0.800 0.600 CB 0.861 Z: 11 6.568 1.585 0.481 0.477 0.800 0.600 CA 1.131 6 residues pruned to eliminate duplicates Z: 13 7.761 1.797 0.375 0.426 0.750 0.500 CB 1.306 13 residues pruned to eliminate duplicates 6 1.899 1.569 0.447 0.159 0.600 0.400 CB 0.947 ? Z: 16 19.319 1.767 0.935 0.880 0.933 0.667 CB 1.133 16 residues pruned to eliminate duplicates Z: 18 21.695 2.203 0.441 0.614 0.941 0.765 CB 1.581 18 residues pruned to eliminate duplicates Z: 8 7.072 1.738 0.067 0.683 0.857 0.571 CB 1.422 Z: 6 2.703 1.498 1.015 0.173 0.600 0.200 CA 0.991 Z: 13 20.778 2.032 0.772 0.749 0.833 0.750 CA 1.601 13 residues pruned to eliminate duplicates Z: 47 22.018 1.858 0.324 0.538 0.891 0.652 CB 1.427 49 residues pruned to eliminate duplicates Z: 6 3.135 1.001 1.207 0.822 1.000 0.800 N 0.480 Z: 15 14.867 1.720 0.264 0.905 1.000 0.786 CB 1.301 15 residues pruned to eliminate duplicates Z: 23 16.729 1.823 0.456 0.667 0.909 0.545 CB 1.267 33 residues pruned to eliminate duplicates Z: 6 3.697 1.736 0.125 0.271 0.800 0.600 CB 1.372 Z: 9 7.860 1.813 0.200 0.711 1.000 0.750 CB 1.055 7 residues pruned to eliminate duplicates Z: 7 12.586 1.804 0.574 0.711 1.000 1.000 CA 1.493 8 residues pruned to eliminate duplicates Z: 16 19.131 1.833 0.697 0.830 0.933 0.600 CB 1.279 16 residues pruned to eliminate duplicates Z: 8 2.965 1.448 0.186 0.306 0.857 0.571 N 0.944 8 residues pruned to eliminate duplicates Z: 6 4.223 1.678 -0.145 0.686 1.000 0.600 CB 1.109 2 residues pruned to eliminate duplicates Z: 7 6.382 1.785 0.445 0.524 0.833 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 27 17.751 1.871 0.364 0.699 0.885 0.808 CB 1.287 27 residues pruned to eliminate duplicates Z: 11 4.986 1.583 0.083 0.633 0.900 0.600 CB 0.902 Z: 17 20.649 1.740 0.742 0.789 1.000 0.500 CA 1.321 17 residues pruned to eliminate duplicates Z: 6 4.749 1.242 0.626 0.504 1.000 0.600 N 1.047 8 1.921 1.397 0.426 0.291 0.857 0.286 CA 0.538 ? Z: 15 7.129 1.684 0.432 0.415 0.786 0.571 CA 1.098 15 residues pruned to eliminate duplicates Z: 9 20.830 2.022 0.961 0.794 1.000 0.625 CA 1.435 9 residues pruned to eliminate duplicates Z: 21 22.775 2.061 0.508 0.782 0.900 0.650 CA 1.420 21 residues pruned to eliminate duplicates Z: 10 3.660 1.491 0.456 0.307 0.667 0.333 CB 1.045 Z: 7 10.273 1.799 0.452 0.718 1.000 0.667 CB 1.318 7 residues pruned to eliminate duplicates Z: 9 4.279 1.698 0.329 0.176 0.750 0.500 CA 1.323 9 residues pruned to eliminate duplicates Z: 9 3.545 1.300 0.517 0.419 0.875 0.750 O 0.790 Z: 13 20.443 1.885 0.714 0.862 1.000 0.667 CA 1.341 13 residues pruned to eliminate duplicates 6 1.549 1.201 0.476 0.366 0.600 0.600 CB 0.753 ? Using tripeptides from previous cycle as seeds Z: 10 5.024 1.645 0.693 0.400 0.778 0.333 CB 0.858 9 residues pruned to eliminate duplicates Z: 7 2.215 1.099 0.195 0.368 1.000 0.833 CB 0.793 7 residues pruned to eliminate duplicates Z: 8 6.233 1.670 0.260 0.555 0.857 0.286 CB 1.238 9 residues pruned to eliminate duplicates Z: 6 5.561 1.466 0.489 0.484 1.000 1.000 CB 1.158 6 residues pruned to eliminate duplicates Z: 8 10.949 1.849 0.669 0.684 0.857 0.571 N 1.322 8 residues pruned to eliminate duplicates Z: 9 8.174 1.720 0.537 0.621 0.750 0.500 N 1.300 9 residues pruned to eliminate duplicates Z: 7 17.393 2.057 0.687 0.807 1.000 0.500 CB 1.565 8 residues pruned to eliminate duplicates Z: 6 3.884 1.591 0.095 0.482 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 4.672 1.356 0.979 0.404 0.800 0.400 CA 1.077 6 residues pruned to eliminate duplicates Z: 16 11.458 1.881 0.420 0.470 0.867 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 18 16.909 1.954 0.472 0.526 1.000 0.588 N 1.390 18 residues pruned to eliminate duplicates Z: 20 15.276 1.923 0.407 0.515 0.947 0.737 N 1.347 20 residues pruned to eliminate duplicates Z: 17 18.198 2.047 0.487 0.520 1.000 0.562 CA 1.465 19 residues pruned to eliminate duplicates Z: 17 16.905 1.744 0.557 0.787 1.000 0.688 CB 1.209 17 residues pruned to eliminate duplicates Z: 18 17.359 1.989 0.622 0.569 0.882 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 15 15.470 1.787 0.537 0.864 0.857 0.786 CB 1.287 15 residues pruned to eliminate duplicates Z: 25 21.251 1.842 0.631 0.631 0.917 0.625 CB 1.392 23 residues pruned to eliminate duplicates Z: 15 16.222 1.765 0.340 0.905 1.000 0.786 CB 1.304 15 residues pruned to eliminate duplicates Z: 23 15.114 1.803 0.471 0.571 0.909 0.182 CB 1.247 23 residues pruned to eliminate duplicates Z: 25 22.141 1.878 0.750 0.578 1.000 0.583 CB 1.276 25 residues pruned to eliminate duplicates Z: 24 24.204 1.958 0.627 0.757 0.957 0.652 CB 1.317 24 residues pruned to eliminate duplicates Z: 27 21.708 1.893 0.541 0.693 1.000 0.692 CB 1.223 27 residues pruned to eliminate duplicates Z: 31 20.051 1.883 0.558 0.520 0.900 0.500 CB 1.359 31 residues pruned to eliminate duplicates Z: 29 21.578 1.842 0.600 0.670 0.929 0.536 CB 1.273 29 residues pruned to eliminate duplicates Z: 28 20.456 1.833 0.659 0.652 0.926 0.481 CB 1.214 27 residues pruned to eliminate duplicates Z: 14 22.588 1.769 0.800 0.895 1.000 0.692 N 1.411 14 residues pruned to eliminate duplicates Z: 21 11.830 1.859 0.570 0.304 0.800 0.450 CB 1.409 21 residues pruned to eliminate duplicates Z: 25 17.776 1.882 0.625 0.508 0.917 0.500 CB 1.283 27 residues pruned to eliminate duplicates Z: 10 8.492 1.664 0.334 0.719 0.889 0.444 CB 1.177 10 residues pruned to eliminate duplicates Z: 22 11.752 1.846 0.505 0.285 0.905 0.286 CB 1.300 22 residues pruned to eliminate duplicates Z: 11 8.773 1.775 0.553 0.276 1.000 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 17 11.831 1.966 0.596 0.355 0.875 0.500 CB 1.260 17 residues pruned to eliminate duplicates Z: 43 17.372 1.841 0.519 0.312 0.905 0.429 CB 1.305 44 residues pruned to eliminate duplicates Z: 6 4.670 2.033 0.074 0.382 0.800 0.800 N 1.356 6 residues pruned to eliminate duplicates Z: 16 15.338 2.000 0.561 0.435 1.000 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 19 11.926 1.946 0.372 0.352 0.889 0.611 CB 1.390 19 residues pruned to eliminate duplicates Z: 17 14.668 1.958 0.521 0.398 0.938 0.688 CB 1.462 17 residues pruned to eliminate duplicates Z: 9 12.486 1.951 0.783 0.507 1.000 0.875 CB 1.261 9 residues pruned to eliminate duplicates Z: 17 15.182 1.976 0.602 0.372 1.000 0.562 CB 1.375 17 residues pruned to eliminate duplicates Z: 13 11.798 1.961 0.483 0.457 0.917 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 19 7.544 1.822 0.355 0.323 0.778 0.444 CB 1.125 19 residues pruned to eliminate duplicates Z: 44 21.084 1.896 0.505 0.466 0.907 0.558 CB 1.286 44 residues pruned to eliminate duplicates Z: 19 12.883 1.913 0.427 0.368 0.944 0.611 CB 1.357 19 residues pruned to eliminate duplicates Z: 14 8.946 1.803 0.641 0.501 0.769 0.615 CB 1.089 16 residues pruned to eliminate duplicates 6 1.959 1.341 0.407 0.246 0.800 0.200 O 0.777 ? Z: 6 3.038 1.465 0.189 0.325 1.000 0.400 CA 0.945 6 residues pruned to eliminate duplicates Z: 8 11.623 1.917 0.754 0.703 0.857 0.714 N 1.267 8 residues pruned to eliminate duplicates Z: 6 2.624 1.188 0.753 0.424 1.000 0.600 N 0.609 6 residues pruned to eliminate duplicates Z: 9 7.062 1.747 0.675 0.576 0.750 0.625 N 1.058 9 residues pruned to eliminate duplicates Z: 9 9.069 1.878 0.679 0.375 0.750 0.125 N 1.551 9 residues pruned to eliminate duplicates Z: 8 4.081 1.608 0.724 0.224 0.714 0.429 CA 1.075 8 residues pruned to eliminate duplicates Z: 14 12.249 1.983 0.812 0.654 0.692 0.154 CA 1.183 14 residues pruned to eliminate duplicates Z: 13 20.364 2.021 0.770 0.847 0.917 0.500 CA 1.331 13 residues pruned to eliminate duplicates Z: 12 21.015 2.024 0.650 0.885 1.000 0.455 CA 1.370 12 residues pruned to eliminate duplicates Z: 17 15.812 1.894 0.780 0.556 0.875 0.438 CB 1.269 17 residues pruned to eliminate duplicates Z: 13 5.578 1.873 0.874 0.276 0.500 0.250 CA 1.183 13 residues pruned to eliminate duplicates Z: 7 6.446 2.174 0.493 0.498 0.667 0.333 CA 1.218 7 residues pruned to eliminate duplicates Z: 12 9.434 2.028 0.744 0.257 0.818 0.091 CA 1.299 12 residues pruned to eliminate duplicates Z: 13 8.348 1.931 0.970 0.329 0.667 0.250 CA 1.146 13 residues pruned to eliminate duplicates Z: 11 7.337 1.949 0.728 0.397 0.600 0.300 CA 1.280 11 residues pruned to eliminate duplicates Z: 13 10.170 1.892 0.770 0.431 0.750 0.333 CA 1.256 13 residues pruned to eliminate duplicates Z: 28 13.651 1.799 0.313 0.518 0.815 0.481 N 1.342 47 residues pruned to eliminate duplicates Z: 9 8.403 1.732 0.242 0.472 1.000 0.500 CB 1.422 Z: 6 5.919 1.829 0.807 0.289 0.800 0.400 CA 1.269 6 residues pruned to eliminate duplicates Z: 7 9.444 1.838 0.487 0.527 1.000 0.500 CA 1.374 9 residues pruned to eliminate duplicates Z: 6 2.018 1.177 0.227 0.264 0.800 0.400 O 1.022 4 residues pruned to eliminate duplicates Z: 9 8.603 1.428 0.657 0.750 1.000 0.500 CA 1.028 9 residues pruned to eliminate duplicates Z: 9 10.102 1.470 0.590 0.823 1.000 0.625 CA 1.155 8 residues pruned to eliminate duplicates Z: 6 4.103 1.378 0.145 0.829 1.000 0.600 N 0.875 7 residues pruned to eliminate duplicates Z: 12 8.770 1.515 0.445 0.740 0.818 0.455 CA 1.190 9 residues pruned to eliminate duplicates Z: 6 6.350 1.575 0.809 0.706 0.800 0.400 CA 1.034 6 residues pruned to eliminate duplicates Z: 23 8.984 1.813 0.112 0.431 0.864 0.364 CB 1.182 23 residues pruned to eliminate duplicates Z: 11 8.746 1.486 0.617 0.720 0.900 0.500 CB 1.049 11 residues pruned to eliminate duplicates Z: 11 5.060 1.566 0.455 0.523 0.700 0.300 CB 0.981 11 residues pruned to eliminate duplicates Z: 12 8.900 1.488 0.466 0.801 0.818 0.364 CA 1.156 12 residues pruned to eliminate duplicates Z: 11 10.110 1.482 0.692 0.679 0.900 0.400 CA 1.202 11 residues pruned to eliminate duplicates Z: 10 6.848 1.593 0.716 0.478 1.000 0.222 CB 0.853 10 residues pruned to eliminate duplicates Z: 11 3.640 1.621 0.134 0.331 0.800 0.200 CB 0.943 11 residues pruned to eliminate duplicates Z: 11 3.829 1.624 0.286 0.322 0.700 0.300 CB 1.008 11 residues pruned to eliminate duplicates Z: 9 4.357 1.395 0.413 0.482 0.875 0.500 C 0.910 9 residues pruned to eliminate duplicates Z: 12 12.242 1.880 0.596 0.563 0.818 0.455 CA 1.414 13 residues pruned to eliminate duplicates Z: 6 3.222 1.618 0.576 0.354 0.800 0.400 CA 0.827 6 residues pruned to eliminate duplicates Z: 16 9.344 1.931 0.393 0.545 0.733 0.667 CA 1.170 16 residues pruned to eliminate duplicates Z: 18 19.377 2.058 0.582 0.579 0.941 0.529 CA 1.422 18 residues pruned to eliminate duplicates Z: 22 17.506 1.949 0.650 0.382 0.952 0.571 CA 1.413 21 residues pruned to eliminate duplicates Z: 16 13.431 1.830 0.461 0.612 0.867 0.467 CA 1.346 16 residues pruned to eliminate duplicates Z: 23 12.967 1.928 0.272 0.510 0.955 0.591 CA 1.169 23 residues pruned to eliminate duplicates Z: 16 17.698 2.110 0.628 0.645 0.933 0.733 CA 1.245 16 residues pruned to eliminate duplicates Z: 22 16.441 2.003 0.452 0.582 0.857 0.524 CA 1.330 22 residues pruned to eliminate duplicates Z: 17 15.010 2.009 0.472 0.558 1.000 0.500 CA 1.199 17 residues pruned to eliminate duplicates Z: 22 19.343 2.011 0.519 0.668 0.952 0.714 CA 1.242 22 residues pruned to eliminate duplicates Z: 16 19.414 2.139 0.537 0.618 1.000 0.733 CA 1.364 16 residues pruned to eliminate duplicates Z: 18 17.446 2.026 0.613 0.589 0.941 0.706 CA 1.264 18 residues pruned to eliminate duplicates Z: 25 18.733 1.992 0.425 0.543 0.917 0.375 CA 1.409 25 residues pruned to eliminate duplicates Z: 27 18.209 1.978 0.493 0.558 0.923 0.423 CA 1.238 26 residues pruned to eliminate duplicates Z: 14 18.552 1.974 0.744 0.810 0.923 0.769 CA 1.236 14 residues pruned to eliminate duplicates Z: 28 17.724 1.953 0.412 0.548 0.926 0.519 CA 1.274 28 residues pruned to eliminate duplicates Z: 33 16.533 1.918 0.405 0.426 0.875 0.406 CA 1.338 33 residues pruned to eliminate duplicates Z: 12 18.389 2.056 0.420 0.702 1.000 0.727 CA 1.579 12 residues pruned to eliminate duplicates Z: 9 4.067 1.849 0.146 0.151 0.875 0.250 CA 1.191 9 residues pruned to eliminate duplicates Z: 17 14.995 1.941 0.320 0.678 1.000 0.500 CB 1.243 17 residues pruned to eliminate duplicates Z: 11 19.607 1.942 0.806 0.866 1.000 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 16 16.404 1.900 0.658 0.592 0.933 0.600 CB 1.318 16 residues pruned to eliminate duplicates Z: 12 19.191 1.798 0.945 0.862 1.000 0.818 CA 1.215 11 residues pruned to eliminate duplicates Z: 10 19.971 2.034 0.743 0.832 1.000 0.556 CA 1.409 10 residues pruned to eliminate duplicates Z: 14 13.400 1.906 0.518 0.609 0.923 0.462 CA 1.255 14 residues pruned to eliminate duplicates Z: 13 13.151 2.017 0.366 0.650 0.833 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 16.364 2.059 0.519 0.685 0.917 0.667 CA 1.391 13 residues pruned to eliminate duplicates Z: 18 17.580 1.979 0.709 0.668 0.824 0.412 CB 1.311 19 residues pruned to eliminate duplicates Z: 7 4.029 1.483 0.450 0.395 0.833 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 14 13.382 1.951 0.418 0.566 0.923 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 17 10.728 2.000 0.191 0.446 0.938 0.625 CB 1.270 17 residues pruned to eliminate duplicates Z: 14 10.815 1.900 0.390 0.462 1.000 0.692 CA 1.181 14 residues pruned to eliminate duplicates Z: 28 17.282 2.013 0.287 0.544 0.889 0.519 CB 1.383 28 residues pruned to eliminate duplicates Z: 22 13.948 1.930 0.325 0.454 1.000 0.524 CB 1.248 22 residues pruned to eliminate duplicates Z: 12 12.153 2.023 0.274 0.588 1.000 0.727 CB 1.307 12 residues pruned to eliminate duplicates Z: 14 13.512 1.996 0.435 0.508 1.000 0.846 CA 1.298 14 residues pruned to eliminate duplicates Z: 21 17.538 1.979 0.376 0.632 0.950 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 26 19.556 1.945 0.661 0.540 0.920 0.480 CB 1.266 26 residues pruned to eliminate duplicates Z: 15 11.045 1.827 0.559 0.515 0.786 0.071 CB 1.300 15 residues pruned to eliminate duplicates Z: 20 17.593 1.992 0.551 0.652 0.895 0.421 CB 1.268 20 residues pruned to eliminate duplicates Z: 29 15.646 1.956 0.257 0.528 0.929 0.393 CB 1.259 29 residues pruned to eliminate duplicates Z: 25 10.725 1.948 0.357 0.424 0.833 0.500 CB 1.075 27 residues pruned to eliminate duplicates Z: 16 21.326 1.839 0.618 0.874 1.000 0.600 CA 1.347 16 residues pruned to eliminate duplicates Z: 22 13.589 1.936 0.410 0.579 0.857 0.333 CB 1.174 22 residues pruned to eliminate duplicates Z: 29 19.581 1.964 0.345 0.590 0.964 0.464 CB 1.333 29 residues pruned to eliminate duplicates Z: 27 11.703 1.895 0.200 0.478 0.808 0.423 CB 1.278 27 residues pruned to eliminate duplicates Z: 24 16.501 1.977 0.306 0.592 0.957 0.609 CB 1.276 24 residues pruned to eliminate duplicates Z: 25 14.684 1.930 0.396 0.543 0.917 0.667 CB 1.163 25 residues pruned to eliminate duplicates Z: 30 21.089 1.897 0.536 0.590 0.931 0.483 CB 1.325 29 residues pruned to eliminate duplicates Z: 7 7.250 2.106 0.040 0.850 1.000 0.833 CA 1.001 7 residues pruned to eliminate duplicates Z: 9 9.222 1.980 -0.030 0.865 1.000 0.750 CA 1.244 9 residues pruned to eliminate duplicates Z: 27 23.758 2.068 0.461 0.653 0.962 0.615 CB 1.391 27 residues pruned to eliminate duplicates Z: 27 12.558 1.850 0.369 0.409 0.923 0.538 CB 1.159 27 residues pruned to eliminate duplicates Z: 14 6.653 1.845 0.131 0.513 0.769 0.385 CA 1.135 14 residues pruned to eliminate duplicates Z: 31 22.962 2.002 0.504 0.605 0.967 0.567 CB 1.304 29 residues pruned to eliminate duplicates Z: 8 10.800 2.059 0.362 0.720 1.000 0.857 CA 1.194 9 residues pruned to eliminate duplicates Z: 22 20.075 1.988 0.574 0.739 0.857 0.810 CA 1.318 28 residues pruned to eliminate duplicates Z: 21 20.916 1.968 0.359 0.832 0.950 0.850 CA 1.381 21 residues pruned to eliminate duplicates Z: 36 21.727 1.959 0.460 0.571 0.943 0.600 CB 1.271 36 residues pruned to eliminate duplicates Z: 7 12.463 1.656 0.805 0.795 1.000 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 22 22.828 2.049 0.516 0.816 0.952 0.762 CA 1.280 35 residues pruned to eliminate duplicates Z: 16 10.840 1.947 0.482 0.577 0.800 0.467 CB 1.126 16 residues pruned to eliminate duplicates Z: 23 20.680 2.083 0.410 0.773 0.864 0.773 CA 1.365 23 residues pruned to eliminate duplicates Z: 13 13.831 2.081 0.353 0.674 0.917 0.833 CB 1.318 13 residues pruned to eliminate duplicates Z: 18 22.695 2.106 0.439 0.824 0.941 0.824 CA 1.457 18 residues pruned to eliminate duplicates Z: 19 21.012 1.992 0.348 0.808 0.944 0.778 CB 1.493 19 residues pruned to eliminate duplicates Z: 11 16.642 2.188 0.578 0.825 0.800 0.700 CB 1.437 11 residues pruned to eliminate duplicates Z: 12 9.987 2.072 0.374 0.482 0.727 0.364 CB 1.480 12 residues pruned to eliminate duplicates Z: 14 13.088 1.971 0.702 0.680 0.769 0.385 CB 1.192 14 residues pruned to eliminate duplicates Z: 17 20.720 2.104 0.436 0.851 0.875 0.750 CB 1.450 17 residues pruned to eliminate duplicates Z: 19 19.881 2.082 0.515 0.792 0.889 0.611 CB 1.294 19 residues pruned to eliminate duplicates Z: 20 25.595 2.052 0.610 0.727 1.000 0.737 CB 1.448 20 residues pruned to eliminate duplicates Z: 16 20.626 2.100 0.563 0.688 0.867 0.733 CB 1.576 16 residues pruned to eliminate duplicates Z: 24 24.722 1.958 0.499 0.753 1.000 0.609 CA 1.402 24 residues pruned to eliminate duplicates Z: 21 19.489 1.966 0.790 0.802 0.800 0.500 CB 1.189 21 residues pruned to eliminate duplicates Z: 15 25.789 2.137 0.745 0.818 0.929 0.786 CB 1.511 15 residues pruned to eliminate duplicates Z: 27 25.205 1.996 0.487 0.769 0.962 0.500 CA 1.365 27 residues pruned to eliminate duplicates Z: 13 25.300 2.094 0.805 0.906 0.917 0.583 CA 1.500 13 residues pruned to eliminate duplicates Z: 16 24.630 2.046 0.892 0.793 0.867 0.667 CA 1.467 16 residues pruned to eliminate duplicates Z: 13 12.164 1.853 0.243 0.688 1.000 0.750 CA 1.283 13 residues pruned to eliminate duplicates Z: 17 13.825 1.901 0.204 0.738 0.875 0.562 CA 1.394 17 residues pruned to eliminate duplicates Z: 30 33.746 2.054 0.602 0.870 0.966 0.690 CA 1.440 30 residues pruned to eliminate duplicates Z: 34 33.291 2.094 0.618 0.774 0.970 0.697 CA 1.386 34 residues pruned to eliminate duplicates Z: 13 9.042 1.799 0.496 0.442 0.833 0.500 N 1.235 13 residues pruned to eliminate duplicates Z: 27 25.189 2.053 0.580 0.745 0.962 0.808 CA 1.272 27 residues pruned to eliminate duplicates Z: 29 25.154 1.983 0.790 0.744 0.821 0.357 CB 1.310 29 residues pruned to eliminate duplicates Z: 32 21.864 1.911 0.637 0.634 0.871 0.581 CA 1.271 32 residues pruned to eliminate duplicates Z: 16 28.311 2.203 0.736 0.907 1.000 0.733 CA 1.359 16 residues pruned to eliminate duplicates Z: 19 28.840 2.069 0.949 0.854 1.000 0.667 CA 1.245 19 residues pruned to eliminate duplicates Z: 18 36.598 2.101 1.334 0.846 0.882 0.529 CB 1.524 18 residues pruned to eliminate duplicates Z: 15 24.328 1.959 1.123 0.867 1.000 0.429 CA 1.144 15 residues pruned to eliminate duplicates Z: 17 26.422 1.938 1.262 0.657 0.938 0.375 CA 1.389 17 residues pruned to eliminate duplicates Z: 19 33.469 2.055 1.202 0.857 0.944 0.333 CB 1.360 19 residues pruned to eliminate duplicates Z: 13 21.215 1.947 1.046 0.846 0.917 0.417 CA 1.246 13 residues pruned to eliminate duplicates Z: 14 24.336 1.921 1.077 0.684 1.000 0.462 CB 1.429 15 residues pruned to eliminate duplicates Z: 30 34.488 1.995 1.057 0.848 0.897 0.586 CB 1.291 30 residues pruned to eliminate duplicates Z: 24 30.170 1.986 0.996 0.826 0.957 0.435 CA 1.252 24 residues pruned to eliminate duplicates Z: 18 38.327 2.092 1.268 0.869 1.000 0.529 CA 1.432 18 residues pruned to eliminate duplicates Z: 19 34.338 2.088 1.127 0.871 0.944 0.667 CA 1.407 19 residues pruned to eliminate duplicates Z: 9 8.844 1.925 0.365 0.600 0.750 0.375 N 1.443 9 residues pruned to eliminate duplicates Z: 7 11.078 2.080 0.583 0.727 0.833 0.167 CB 1.343 7 residues pruned to eliminate duplicates Z: 8 12.253 2.007 0.447 0.782 1.000 0.429 CA 1.243 8 residues pruned to eliminate duplicates Z: 13 8.434 1.711 0.390 0.424 0.917 0.417 CA 1.209 13 residues pruned to eliminate duplicates Z: 14 11.225 1.812 0.363 0.606 0.923 0.615 CA 1.234 10 residues pruned to eliminate duplicates Z: 10 16.028 1.964 0.585 0.838 1.000 0.889 CA 1.282 10 residues pruned to eliminate duplicates Z: 15 10.145 1.756 0.387 0.560 0.929 0.571 CA 1.131 15 residues pruned to eliminate duplicates Z: 10 5.769 1.773 0.282 0.672 0.778 0.444 CB 0.928 10 residues pruned to eliminate duplicates Z: 7 3.255 1.235 0.392 0.530 1.000 0.667 CA 0.750 Z: 7 2.708 1.406 0.548 0.196 0.667 0.500 CB 1.094 5 residues pruned to eliminate duplicates Z: 6 5.538 1.443 0.764 0.399 1.000 0.600 CB 1.082 7 residues pruned to eliminate duplicates Z: 16 16.573 1.819 0.501 0.859 0.933 0.533 CB 1.235 16 residues pruned to eliminate duplicates Z: 15 17.911 1.845 0.709 0.837 0.857 0.500 CB 1.324 15 residues pruned to eliminate duplicates Z: 11 9.910 1.746 0.596 0.715 0.900 0.300 N 1.029 11 residues pruned to eliminate duplicates Z: 12 13.752 1.752 0.821 0.786 0.909 0.091 CA 1.112 12 residues pruned to eliminate duplicates Z: 13 15.578 1.772 0.739 0.844 0.917 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 15 18.013 1.854 0.743 0.860 0.857 0.500 CB 1.279 15 residues pruned to eliminate duplicates Z: 16 12.562 1.779 0.533 0.747 0.800 0.467 CB 1.192 16 residues pruned to eliminate duplicates Z: 9 10.551 1.786 0.905 0.845 0.750 0.375 CB 1.087 9 residues pruned to eliminate duplicates Z: 17 13.753 1.735 0.819 0.728 0.812 0.312 CB 1.091 17 residues pruned to eliminate duplicates Z: 15 17.625 1.839 0.702 0.834 0.857 0.357 CB 1.316 15 residues pruned to eliminate duplicates Z: 15 21.217 1.877 0.766 0.852 0.929 0.500 CB 1.363 15 residues pruned to eliminate duplicates Z: 15 21.469 1.808 1.067 0.907 0.857 0.500 CB 1.273 15 residues pruned to eliminate duplicates Z: 20 25.858 1.765 0.878 0.868 1.000 0.632 CA 1.308 20 residues pruned to eliminate duplicates Z: 22 19.606 1.669 0.651 0.839 0.905 0.524 CA 1.281 22 residues pruned to eliminate duplicates Z: 20 21.281 1.767 0.846 0.856 1.000 0.316 CB 1.104 20 residues pruned to eliminate duplicates Z: 18 15.054 1.705 0.762 0.651 0.824 0.588 N 1.282 18 residues pruned to eliminate duplicates Z: 19 11.622 1.663 0.457 0.673 0.833 0.444 CA 1.156 19 residues pruned to eliminate duplicates Z: 9 10.150 1.787 0.555 0.447 1.000 0.250 CB 1.364 9 residues pruned to eliminate duplicates Z: 8 8.985 1.878 0.224 0.642 1.000 0.286 N 1.294 8 residues pruned to eliminate duplicates Z: 7 10.064 1.955 0.394 0.745 1.000 0.500 N 1.211 7 residues pruned to eliminate duplicates Z: 15 10.528 1.785 0.402 0.538 0.929 0.500 N 1.166 15 residues pruned to eliminate duplicates Z: 16 11.971 1.769 0.454 0.556 0.867 0.533 N 1.313 16 residues pruned to eliminate duplicates Z: 17 11.442 1.736 0.423 0.495 0.938 0.500 N 1.242 17 residues pruned to eliminate duplicates Z: 16 12.115 1.797 0.444 0.587 0.867 0.467 N 1.279 16 residues pruned to eliminate duplicates Z: 38 24.639 1.981 0.448 0.473 0.919 0.459 CB 1.578 39 residues pruned to eliminate duplicates Z: 6 3.612 1.341 0.447 0.333 1.000 0.800 N 0.999 6 residues pruned to eliminate duplicates Z: 20 23.177 2.211 0.409 0.685 0.947 0.632 CA 1.521 20 residues pruned to eliminate duplicates Z: 24 21.281 2.149 0.335 0.622 0.957 0.522 CB 1.441 24 residues pruned to eliminate duplicates Z: 19 23.898 2.231 0.328 0.614 1.000 0.722 CB 1.706 19 residues pruned to eliminate duplicates Z: 19 23.777 2.235 0.542 0.588 0.889 0.667 CB 1.681 19 residues pruned to eliminate duplicates Z: 24 21.232 2.107 0.501 0.565 0.870 0.522 CA 1.511 24 residues pruned to eliminate duplicates Z: 20 19.117 2.199 0.547 0.541 0.842 0.632 CB 1.470 20 residues pruned to eliminate duplicates Z: 18 28.015 2.197 0.677 0.651 0.941 0.588 CB 1.703 18 residues pruned to eliminate duplicates Z: 21 22.869 2.192 0.533 0.596 0.950 0.700 CA 1.462 21 residues pruned to eliminate duplicates Z: 22 24.973 2.197 0.665 0.595 0.952 0.667 CA 1.429 22 residues pruned to eliminate duplicates Z: 18 24.339 2.269 0.614 0.556 0.941 0.647 CB 1.623 18 residues pruned to eliminate duplicates Z: 13 15.886 2.072 0.911 0.553 0.917 0.500 CA 1.200 13 residues pruned to eliminate duplicates Z: 22 22.216 2.157 0.620 0.623 0.857 0.714 CA 1.442 22 residues pruned to eliminate duplicates Z: 22 26.420 2.151 0.826 0.615 0.905 0.571 CB 1.456 22 residues pruned to eliminate duplicates Z: 22 23.732 2.199 0.714 0.564 0.905 0.571 CA 1.427 22 residues pruned to eliminate duplicates Z: 22 25.278 2.193 0.742 0.579 1.000 0.524 CA 1.337 22 residues pruned to eliminate duplicates Z: 26 22.502 2.075 0.559 0.581 0.880 0.640 CB 1.463 26 residues pruned to eliminate duplicates Z: 16 16.625 2.066 0.682 0.614 0.800 0.533 CB 1.386 16 residues pruned to eliminate duplicates Z: 29 29.938 2.114 0.570 0.604 0.964 0.536 CA 1.601 26 residues pruned to eliminate duplicates Z: 18 24.198 2.132 0.765 0.744 0.824 0.647 CB 1.522 18 residues pruned to eliminate duplicates Z: 30 24.672 2.074 0.568 0.556 0.897 0.448 CB 1.487 30 residues pruned to eliminate duplicates Z: 7 3.742 1.785 0.273 0.202 0.833 0.167 CB 1.150 7 residues pruned to eliminate duplicates Z: 10 4.084 1.800 0.315 0.218 0.667 0.333 CB 1.201 10 residues pruned to eliminate duplicates Z: 14 8.172 2.034 0.268 0.361 0.846 0.538 CB 1.206 14 residues pruned to eliminate duplicates Z: 15 9.375 2.031 0.108 0.459 0.929 0.643 CB 1.250 21 residues pruned to eliminate duplicates Z: 6 3.009 1.556 0.123 0.455 1.000 1.000 CA 0.806 6 residues pruned to eliminate duplicates Z: 8 4.682 2.122 -0.238 0.444 0.857 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 14 8.826 2.062 0.077 0.439 1.000 0.462 CB 1.174 14 residues pruned to eliminate duplicates Z: 14 9.477 2.087 0.040 0.470 1.000 0.615 CB 1.248 14 residues pruned to eliminate duplicates Z: 13 8.984 2.107 0.064 0.469 0.917 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 14 9.158 2.035 0.291 0.410 0.846 0.538 CB 1.255 14 residues pruned to eliminate duplicates Z: 10 6.059 1.893 0.089 0.367 0.889 0.667 CB 1.272 10 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 47 E: 15 F: 14 G: 9 H: 39 I: 82 J: 14 K: 20 L: 46 M: 21 CC for partial structure against native data = 24.02 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.498, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2941 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 20.546 2.017 0.621 0.817 0.882 0.765 CB 1.312 B: 19 21.162 2.030 0.355 0.791 0.944 0.833 CB 1.487 19 residues pruned to eliminate duplicates C: 40 28.040 1.999 0.323 0.901 0.949 0.744 CA 1.277 D: 23 22.201 2.001 0.365 0.907 0.955 0.682 CB 1.291 23 residues pruned to eliminate duplicates E: 10 17.416 2.120 0.522 0.858 0.889 0.667 CA 1.491 10 residues pruned to eliminate duplicates F: 17 23.353 2.124 0.557 0.778 0.938 0.562 CB 1.473 17 residues pruned to eliminate duplicates G: 11 17.668 2.049 0.509 0.877 0.900 0.600 CA 1.458 H: 19 15.993 1.786 0.337 0.730 1.000 0.667 CA 1.283 I: 17 19.894 1.929 0.625 0.778 1.000 0.750 CA 1.242 16 residues pruned to eliminate duplicates J: 17 5.051 1.625 0.475 0.235 0.750 0.250 CB 0.956 K: 17 17.192 1.960 0.249 0.873 0.938 0.750 CB 1.364 17 residues pruned to eliminate duplicates L: 16 18.835 1.894 0.411 0.842 1.000 0.733 CA 1.356 18 residues pruned to eliminate duplicates M: 12 25.284 2.050 1.021 0.863 1.000 0.636 CA 1.351 N: 8 8.613 1.752 0.587 0.413 0.857 0.714 CB 1.497 O: 17 12.877 1.891 0.487 0.494 0.938 0.562 N 1.229 P: 17 23.924 2.109 0.600 0.817 0.938 0.812 CB 1.436 17 residues pruned to eliminate duplicates Q: 27 24.244 1.946 0.500 0.824 0.962 0.654 CA 1.279 27 residues pruned to eliminate duplicates R: 11 5.503 2.059 0.703 0.347 0.600 0.300 CB 0.976 11 residues pruned to eliminate duplicates S: 7 4.208 1.764 0.296 0.407 0.667 0.500 CB 1.243 T: 29 20.300 2.068 0.381 0.569 0.929 0.643 CB 1.354 18 residues pruned to eliminate duplicates U: 19 15.188 1.865 0.425 0.833 0.944 0.833 CA 1.069 19 residues pruned to eliminate duplicates V: 7 9.891 2.076 0.181 0.877 1.000 0.667 CA 1.196 W: 13 11.753 1.611 0.682 0.786 0.917 0.750 N 1.062 X: 24 24.261 1.995 0.511 0.661 1.000 0.696 CB 1.446 17 residues pruned to eliminate duplicates Y: 13 4.563 1.852 0.086 0.363 0.750 0.167 CB 1.012 13 residues pruned to eliminate duplicates Z: 14 22.247 1.876 1.012 0.837 1.000 0.385 CB 1.223 10 residues pruned to eliminate duplicates Z: 7 2.480 1.461 0.092 0.243 0.667 0.333 C 1.280 Z: 23 22.243 1.942 0.381 0.896 0.955 0.909 CB 1.326 23 residues pruned to eliminate duplicates Z: 7 8.310 1.848 0.358 0.546 0.833 0.500 CB 1.551 Z: 13 17.338 1.878 0.776 0.752 0.917 0.417 CA 1.308 14 residues pruned to eliminate duplicates Z: 19 18.442 1.887 0.620 0.793 0.944 0.722 CA 1.165 19 residues pruned to eliminate duplicates Z: 45 37.604 1.983 0.641 0.882 0.932 0.705 CA 1.354 45 residues pruned to eliminate duplicates Z: 30 25.565 1.979 0.631 0.870 1.000 0.793 CA 1.073 30 residues pruned to eliminate duplicates Z: 7 4.826 1.728 0.212 0.428 0.833 0.500 CB 1.217 Z: 13 10.541 2.064 0.310 0.354 1.000 0.750 CB 1.317 13 residues pruned to eliminate duplicates Z: 24 33.733 1.970 0.884 0.872 1.000 0.696 CA 1.381 24 residues pruned to eliminate duplicates Z: 22 15.183 1.951 0.461 0.532 0.857 0.619 CB 1.315 22 residues pruned to eliminate duplicates Z: 10 9.248 1.779 0.437 0.513 0.889 0.667 CA 1.339 17 residues pruned to eliminate duplicates Z: 18 11.932 1.923 0.684 0.315 0.824 0.588 CB 1.332 7 residues pruned to eliminate duplicates Z: 13 5.531 1.824 0.174 0.451 0.833 0.500 CB 0.941 Z: 7 13.256 2.055 0.360 0.842 1.000 1.000 CB 1.443 Z: 8 12.663 1.956 0.348 0.852 1.000 1.000 N 1.343 Z: 8 8.087 1.757 0.465 0.446 1.000 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 9 7.940 1.752 0.235 0.730 0.875 0.750 CB 1.205 Z: 11 4.089 1.984 0.137 0.209 0.900 0.400 CB 0.898 11 residues pruned to eliminate duplicates Z: 8 9.103 2.071 -0.013 0.895 1.000 1.000 CA 1.207 7 residues pruned to eliminate duplicates Z: 8 9.183 1.784 0.784 0.597 0.857 0.571 CA 1.159 8 residues pruned to eliminate duplicates Z: 16 12.806 1.773 0.100 0.843 1.000 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 7 6.371 1.760 0.311 0.321 1.000 0.333 CB 1.373 7 residues pruned to eliminate duplicates Z: 10 6.304 1.754 0.139 0.337 0.889 0.333 N 1.414 Z: 45 38.253 2.019 0.518 0.904 0.977 0.727 CB 1.372 45 residues pruned to eliminate duplicates Z: 15 10.297 1.781 0.379 0.755 0.857 0.786 CA 1.042 15 residues pruned to eliminate duplicates Z: 11 4.745 1.523 0.473 0.419 0.900 0.700 CB 0.809 Z: 27 27.621 1.986 0.418 0.908 1.000 0.846 CB 1.366 27 residues pruned to eliminate duplicates Z: 6 11.531 1.935 0.735 0.611 1.000 0.800 N 1.382 Z: 30 18.676 1.883 0.412 0.531 0.897 0.552 CA 1.411 17 residues pruned to eliminate duplicates Z: 21 16.305 1.948 0.279 0.559 1.000 0.600 CA 1.381 11 residues pruned to eliminate duplicates Z: 21 12.726 1.971 0.164 0.520 0.900 0.600 CB 1.351 21 residues pruned to eliminate duplicates Z: 17 15.713 1.915 0.450 0.754 0.875 0.625 CB 1.289 17 residues pruned to eliminate duplicates Z: 12 13.338 2.057 0.781 0.730 0.636 0.636 CA 1.403 12 residues pruned to eliminate duplicates Z: 6 7.844 1.718 0.748 0.624 0.800 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 12 19.037 1.981 0.661 0.776 1.000 0.727 CA 1.368 12 residues pruned to eliminate duplicates Z: 12 25.069 1.993 1.220 0.833 1.000 0.455 CA 1.282 12 residues pruned to eliminate duplicates Z: 21 24.472 1.964 0.424 0.917 1.000 0.950 CA 1.380 21 residues pruned to eliminate duplicates Z: 12 13.503 1.923 0.552 0.836 0.818 0.818 CB 1.248 12 residues pruned to eliminate duplicates Z: 11 19.622 2.120 0.826 0.855 0.900 0.600 CA 1.314 11 residues pruned to eliminate duplicates Z: 11 4.674 1.578 0.358 0.375 0.600 0.500 N 1.314 11 residues pruned to eliminate duplicates Z: 17 13.884 2.008 0.463 0.456 0.812 0.625 CB 1.521 17 residues pruned to eliminate duplicates Z: 7 7.528 1.944 0.120 0.619 1.000 0.667 CB 1.262 5 residues pruned to eliminate duplicates Z: 6 4.434 1.972 -0.155 0.773 1.000 1.000 CB 0.934 6 residues pruned to eliminate duplicates Z: 13 9.265 2.025 0.213 0.512 1.000 0.667 CA 1.075 13 residues pruned to eliminate duplicates Z: 13 24.441 1.918 1.031 0.812 1.000 0.583 CA 1.381 13 residues pruned to eliminate duplicates Z: 6 3.864 1.734 -0.072 0.649 0.800 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 12 21.564 2.081 0.862 0.801 0.909 0.636 CA 1.420 12 residues pruned to eliminate duplicates Z: 6 3.831 1.478 0.059 0.453 1.000 0.800 N 1.148 Z: 14 15.108 1.950 0.549 0.559 0.846 0.538 CA 1.547 14 residues pruned to eliminate duplicates Z: 12 14.428 2.154 0.387 0.881 0.909 0.818 CA 1.160 12 residues pruned to eliminate duplicates Z: 22 15.315 1.913 0.287 0.532 0.952 0.619 CB 1.381 22 residues pruned to eliminate duplicates Z: 16 24.335 1.878 0.717 0.894 1.000 0.733 N 1.398 16 residues pruned to eliminate duplicates Z: 24 29.171 1.952 0.603 0.897 1.000 0.783 CA 1.391 24 residues pruned to eliminate duplicates Z: 20 19.939 1.778 0.855 0.859 0.895 0.632 CB 1.140 13 residues pruned to eliminate duplicates Z: 16 22.203 1.958 0.479 0.905 1.000 0.600 CB 1.409 16 residues pruned to eliminate duplicates Z: 14 14.158 1.855 0.562 0.772 0.846 0.615 CA 1.259 11 residues pruned to eliminate duplicates Z: 17 19.755 1.865 0.616 0.806 0.938 0.438 CA 1.339 17 residues pruned to eliminate duplicates Z: 13 16.627 1.870 0.931 0.852 0.917 0.833 CA 1.073 13 residues pruned to eliminate duplicates Z: 14 12.554 1.824 0.367 0.781 0.846 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 12 14.600 2.005 0.647 0.785 0.818 0.545 CA 1.268 12 residues pruned to eliminate duplicates Z: 12 16.971 1.829 0.616 0.824 1.000 0.545 CA 1.308 Z: 7 5.159 1.852 -0.078 0.715 0.833 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 9 6.270 1.603 0.513 0.395 0.875 0.375 CB 1.167 Z: 24 20.715 2.045 0.556 0.550 0.870 0.609 CA 1.487 24 residues pruned to eliminate duplicates Z: 7 8.519 1.993 0.591 0.827 1.000 0.833 CA 0.827 7 residues pruned to eliminate duplicates Z: 15 13.675 1.740 0.214 0.884 1.000 0.714 CB 1.250 15 residues pruned to eliminate duplicates Z: 34 23.219 1.963 0.502 0.569 0.970 0.667 CB 1.323 29 residues pruned to eliminate duplicates Z: 14 8.752 1.706 0.204 0.867 0.846 0.692 CB 1.022 14 residues pruned to eliminate duplicates Z: 12 11.424 1.830 0.523 0.773 0.909 0.364 CB 1.068 16 residues pruned to eliminate duplicates Z: 8 6.407 2.009 0.232 0.458 0.857 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 15 15.235 1.884 0.517 0.800 1.000 0.571 CA 1.096 15 residues pruned to eliminate duplicates Z: 9 9.805 1.913 0.229 0.821 0.875 0.750 CA 1.276 9 residues pruned to eliminate duplicates Z: 14 8.387 1.738 0.240 0.502 0.846 0.462 CB 1.273 14 residues pruned to eliminate duplicates Z: 15 13.131 1.772 0.383 0.861 0.929 0.786 CB 1.133 15 residues pruned to eliminate duplicates Z: 12 23.865 1.950 1.056 0.854 1.000 0.727 CA 1.325 12 residues pruned to eliminate duplicates Z: 13 15.265 1.979 0.435 0.821 0.917 0.750 CA 1.281 12 residues pruned to eliminate duplicates Z: 10 9.259 1.983 -0.044 0.824 1.000 0.889 CA 1.229 10 residues pruned to eliminate duplicates Z: 13 18.432 1.787 0.935 0.867 1.000 0.833 CA 1.126 12 residues pruned to eliminate duplicates Z: 10 9.341 1.784 0.417 0.598 0.889 0.556 N 1.262 9 residues pruned to eliminate duplicates Z: 9 12.486 2.078 0.442 0.687 0.875 0.750 CB 1.418 9 residues pruned to eliminate duplicates Z: 30 32.082 2.027 0.629 0.862 1.000 0.759 CA 1.325 30 residues pruned to eliminate duplicates Z: 7 3.929 1.663 -0.260 0.755 1.000 0.500 CB 1.039 Z: 17 20.204 1.881 0.669 0.860 0.938 0.750 CB 1.262 17 residues pruned to eliminate duplicates Z: 10 5.466 1.611 0.523 0.317 0.778 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 30 28.184 2.048 0.444 0.887 0.966 0.724 CB 1.321 30 residues pruned to eliminate duplicates Z: 30 29.178 2.043 0.585 0.889 0.966 0.655 CA 1.247 30 residues pruned to eliminate duplicates Z: 7 3.915 1.788 0.224 0.841 0.833 0.833 CB 0.654 7 residues pruned to eliminate duplicates Z: 16 17.373 2.112 0.329 0.810 0.933 0.733 CB 1.306 16 residues pruned to eliminate duplicates Z: 16 22.066 2.037 0.526 0.865 0.933 0.800 CB 1.438 16 residues pruned to eliminate duplicates Z: 11 8.522 1.687 0.389 0.761 0.800 0.400 CB 1.140 11 residues pruned to eliminate duplicates Z: 6 3.635 1.605 0.277 0.676 0.800 0.400 CB 0.843 Z: 6 5.428 1.418 0.565 0.793 0.800 0.800 N 1.058 6 residues pruned to eliminate duplicates Z: 34 15.783 1.837 0.562 0.400 0.848 0.394 CB 1.254 33 residues pruned to eliminate duplicates Z: 11 13.609 2.060 0.314 0.824 1.000 0.700 CA 1.201 10 residues pruned to eliminate duplicates Z: 12 12.042 1.754 0.378 0.883 1.000 0.818 CA 1.086 12 residues pruned to eliminate duplicates Z: 7 12.138 1.860 0.810 0.701 0.833 0.667 CA 1.470 7 residues pruned to eliminate duplicates Z: 10 8.103 1.714 0.103 0.693 1.000 0.667 CB 1.198 Z: 15 11.470 2.004 0.350 0.494 0.929 0.643 CA 1.229 15 residues pruned to eliminate duplicates Z: 6 2.501 1.680 -0.093 0.724 1.000 0.600 CB 0.600 Z: 15 12.875 1.761 0.929 0.769 0.857 0.714 CA 0.931 15 residues pruned to eliminate duplicates Z: 25 18.602 1.912 0.273 0.620 1.000 0.833 CA 1.394 25 residues pruned to eliminate duplicates Z: 27 29.521 1.878 0.873 0.834 0.962 0.462 CA 1.283 27 residues pruned to eliminate duplicates Z: 6 8.683 1.761 0.271 0.822 1.000 0.800 CB 1.313 6 residues pruned to eliminate duplicates Z: 9 10.341 1.625 0.340 0.852 1.000 0.875 N 1.241 Z: 7 3.510 1.398 0.611 0.354 0.667 0.167 CB 1.118 Z: 19 19.289 1.850 0.569 0.819 0.944 0.778 CB 1.257 19 residues pruned to eliminate duplicates Z: 8 5.498 1.559 0.713 0.622 0.857 0.571 CB 0.809 Z: 17 16.130 1.776 0.500 0.877 0.938 0.688 CA 1.173 17 residues pruned to eliminate duplicates Z: 20 11.145 1.911 0.428 0.332 0.895 0.474 CB 1.258 20 residues pruned to eliminate duplicates Z: 8 18.099 2.015 1.279 0.828 1.000 0.429 CA 1.122 8 residues pruned to eliminate duplicates Z: 6 4.200 1.779 0.228 0.543 0.800 0.800 N 1.031 Z: 11 21.347 2.067 0.779 0.868 1.000 0.900 CA 1.342 11 residues pruned to eliminate duplicates Z: 6 2.236 1.433 -0.062 0.414 0.800 0.400 N 1.018 Z: 6 5.635 1.579 0.346 0.752 0.800 0.600 O 1.184 Z: 9 7.104 1.619 0.317 0.626 0.875 0.500 CA 1.196 Z: 44 39.899 2.010 0.651 0.896 1.000 0.698 CA 1.313 44 residues pruned to eliminate duplicates Z: 8 5.516 1.847 -0.011 0.866 1.000 0.714 CB 0.835 7 residues pruned to eliminate duplicates Z: 35 31.753 1.998 0.737 0.850 0.882 0.500 CB 1.317 35 residues pruned to eliminate duplicates Z: 20 10.390 1.904 0.252 0.412 0.947 0.579 CA 1.158 20 residues pruned to eliminate duplicates Z: 9 7.383 1.641 0.299 0.766 0.750 0.750 CA 1.289 8 residues pruned to eliminate duplicates Z: 6 4.469 1.519 0.174 0.780 0.800 0.600 CB 1.095 Z: 7 15.972 2.107 0.691 0.660 1.000 0.833 CB 1.577 Z: 25 24.132 2.017 0.442 0.860 1.000 0.667 CB 1.245 25 residues pruned to eliminate duplicates Z: 17 20.185 1.868 0.686 0.814 0.938 0.562 CA 1.301 17 residues pruned to eliminate duplicates Z: 8 6.015 2.068 -0.304 0.855 1.000 0.857 CA 1.167 8 residues pruned to eliminate duplicates Z: 40 26.382 1.911 0.468 0.884 0.949 0.769 CA 1.146 40 residues pruned to eliminate duplicates Z: 9 8.340 1.774 0.327 0.674 0.875 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 50 20.319 1.852 0.445 0.442 0.857 0.551 CB 1.344 45 residues pruned to eliminate duplicates Z: 17 14.493 1.630 0.795 0.858 1.000 0.625 CA 0.912 14 residues pruned to eliminate duplicates Z: 6 2.213 1.444 0.957 0.282 0.400 0.400 N 1.119 Z: 15 12.684 1.772 0.759 0.850 0.714 0.429 CB 1.128 15 residues pruned to eliminate duplicates Z: 10 10.304 1.736 0.472 0.657 0.889 0.444 CB 1.307 11 residues pruned to eliminate duplicates Z: 9 5.810 1.816 0.495 0.492 0.750 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 3.235 1.816 0.033 0.425 0.800 0.600 CB 1.042 Z: 22 11.508 1.895 0.331 0.337 0.857 0.667 CB 1.388 23 residues pruned to eliminate duplicates Z: 11 5.744 1.533 0.383 0.457 0.900 0.500 CB 0.994 11 residues pruned to eliminate duplicates Z: 8 5.671 1.750 0.366 0.473 0.857 0.571 CB 1.075 7 residues pruned to eliminate duplicates Z: 33 36.806 2.070 0.666 0.885 0.969 0.594 CA 1.407 33 residues pruned to eliminate duplicates Z: 7 17.052 2.092 0.400 0.835 1.000 1.000 CB 1.781 Z: 9 9.042 1.808 0.300 0.600 0.875 0.625 CA 1.414 9 residues pruned to eliminate duplicates Z: 13 14.050 1.746 0.685 0.849 0.917 0.667 CB 1.115 13 residues pruned to eliminate duplicates Z: 9 4.543 1.957 0.267 0.363 0.875 0.750 CB 0.858 9 residues pruned to eliminate duplicates Z: 16 9.936 1.758 0.241 0.417 1.000 0.400 CB 1.282 16 residues pruned to eliminate duplicates Z: 9 11.867 1.813 0.351 0.863 1.000 0.875 CA 1.257 9 residues pruned to eliminate duplicates Z: 8 13.759 2.004 0.743 0.734 1.000 0.714 CA 1.207 8 residues pruned to eliminate duplicates Z: 11 13.769 1.888 0.534 0.892 1.000 0.800 CB 1.080 11 residues pruned to eliminate duplicates Z: 27 13.999 1.980 0.284 0.477 0.885 0.462 CB 1.250 27 residues pruned to eliminate duplicates Z: 8 6.399 1.805 0.391 0.779 0.857 0.429 CA 0.879 8 residues pruned to eliminate duplicates Z: 22 12.912 1.747 0.458 0.395 0.952 0.524 CB 1.297 13 residues pruned to eliminate duplicates Z: 22 9.040 1.775 0.371 0.295 0.762 0.476 CB 1.338 22 residues pruned to eliminate duplicates Z: 12 8.326 1.695 0.588 0.327 0.818 0.545 CB 1.377 Z: 16 14.210 1.806 0.700 0.793 0.800 0.733 CB 1.156 17 residues pruned to eliminate duplicates Z: 9 6.346 1.717 0.476 0.452 0.750 0.500 CB 1.239 15 residues pruned to eliminate duplicates Z: 12 9.527 1.799 0.262 0.846 0.818 0.636 CA 1.150 12 residues pruned to eliminate duplicates Z: 8 7.948 1.647 0.348 0.583 1.000 0.571 CB 1.249 Z: 22 18.312 2.053 0.552 0.643 0.952 0.762 CA 1.152 22 residues pruned to eliminate duplicates Z: 6 2.858 1.584 0.506 0.369 0.600 0.600 CB 1.027 Z: 18 10.270 1.838 0.387 0.412 0.706 0.529 CB 1.517 18 residues pruned to eliminate duplicates Z: 10 5.686 1.933 0.000 0.427 1.000 0.667 CB 1.057 10 residues pruned to eliminate duplicates Z: 20 19.388 1.841 0.661 0.763 0.842 0.421 CA 1.367 20 residues pruned to eliminate duplicates Z: 9 9.293 1.839 -0.086 0.851 1.000 0.750 CB 1.447 9 residues pruned to eliminate duplicates Z: 7 6.410 1.812 0.203 0.730 0.833 0.667 N 1.172 7 residues pruned to eliminate duplicates Z: 8 3.884 1.689 -0.165 0.515 0.857 0.571 N 1.197 8 residues pruned to eliminate duplicates Z: 6 3.006 1.422 0.482 0.363 0.800 0.600 CB 0.924 Z: 8 12.283 1.690 0.616 0.838 1.000 0.714 CA 1.270 8 residues pruned to eliminate duplicates Z: 9 3.091 1.285 0.146 0.506 1.000 0.375 CB 0.737 Z: 45 18.516 1.882 0.354 0.406 0.886 0.477 CB 1.365 45 residues pruned to eliminate duplicates Z: 10 4.369 1.621 0.181 0.373 0.778 0.444 CB 1.120 6 residues pruned to eliminate duplicates Z: 9 5.014 1.474 0.226 0.432 0.875 0.625 CB 1.202 Z: 8 3.368 1.550 0.268 0.230 0.714 0.286 N 1.243 Z: 15 14.823 1.784 0.326 0.891 1.000 0.786 CB 1.205 15 residues pruned to eliminate duplicates Z: 12 8.281 1.796 0.291 0.565 0.909 0.455 CB 1.112 12 residues pruned to eliminate duplicates Z: 16 17.791 1.926 0.423 0.830 0.933 0.467 CB 1.350 16 residues pruned to eliminate duplicates Z: 10 9.352 1.657 0.420 0.828 0.889 0.778 N 1.122 10 residues pruned to eliminate duplicates Z: 9 6.380 1.746 0.237 0.548 0.875 0.625 CB 1.139 7 residues pruned to eliminate duplicates Z: 9 9.700 2.005 0.130 0.888 1.000 0.750 CA 1.091 9 residues pruned to eliminate duplicates Z: 18 13.720 1.724 0.288 0.801 1.000 0.647 CA 1.152 18 residues pruned to eliminate duplicates Z: 9 8.112 2.093 0.133 0.501 0.875 0.375 CB 1.381 13 residues pruned to eliminate duplicates Z: 9 9.705 1.842 0.181 0.780 1.000 0.875 CB 1.232 9 residues pruned to eliminate duplicates Z: 7 5.185 1.403 0.180 0.881 1.000 0.500 N 0.926 7 residues pruned to eliminate duplicates Z: 6 3.465 1.705 0.395 0.199 0.800 0.400 CA 1.165 Z: 9 4.124 1.600 -0.044 0.653 1.000 0.750 N 0.827 Z: 6 5.247 1.576 0.371 0.646 0.800 0.400 CA 1.185 6 residues pruned to eliminate duplicates Z: 6 4.768 1.293 0.785 0.553 1.000 0.600 N 0.877 Z: 6 4.583 1.533 0.140 0.719 1.000 0.600 CB 0.962 Z: 8 3.172 1.361 0.498 0.363 0.857 0.571 C 0.795 Z: 17 16.609 1.696 0.463 0.884 1.000 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 6 2.545 1.295 0.269 0.458 0.800 0.600 CA 0.904 6 residues pruned to eliminate duplicates 6 1.278 1.388 0.646 0.224 0.600 0.400 CB 0.576 ? Z: 9 3.876 1.466 0.488 0.334 0.750 0.500 CB 1.004 5 residues pruned to eliminate duplicates Z: 17 10.127 1.828 0.231 0.484 1.000 0.625 CB 1.142 17 residues pruned to eliminate duplicates Z: 17 11.830 1.686 0.595 0.766 0.812 0.625 CA 1.069 17 residues pruned to eliminate duplicates Z: 9 4.248 1.624 0.220 0.416 0.750 0.500 CB 1.104 9 residues pruned to eliminate duplicates Z: 8 10.691 1.925 0.103 0.813 1.000 0.857 CB 1.449 8 residues pruned to eliminate duplicates Z: 21 18.290 1.855 0.510 0.861 0.900 0.850 CA 1.191 21 residues pruned to eliminate duplicates Z: 8 2.908 1.521 0.172 0.414 0.571 0.286 CB 1.180 Z: 7 4.592 1.546 1.193 0.434 0.833 0.333 CB 0.710 7 residues pruned to eliminate duplicates Z: 17 16.401 1.979 0.331 0.774 0.938 0.562 CA 1.304 17 residues pruned to eliminate duplicates Z: 6 5.835 1.709 0.390 0.583 1.000 0.800 CB 1.014 6 residues pruned to eliminate duplicates Z: 21 20.298 2.001 0.435 0.688 0.900 0.750 CA 1.479 21 residues pruned to eliminate duplicates Z: 6 3.219 1.352 0.293 0.697 1.000 0.600 CB 0.688 Z: 23 13.319 1.831 0.414 0.382 0.909 0.591 CB 1.367 23 residues pruned to eliminate duplicates Z: 15 12.702 1.758 0.207 0.852 0.929 0.714 CB 1.274 15 residues pruned to eliminate duplicates Z: 10 6.220 1.659 0.363 0.366 0.889 0.444 CA 1.191 10 residues pruned to eliminate duplicates Z: 9 5.260 1.607 0.686 0.800 0.875 0.625 CB 0.603 Z: 44 21.240 1.870 0.533 0.473 0.907 0.581 CB 1.280 48 residues pruned to eliminate duplicates Z: 6 2.258 1.485 0.422 0.295 0.600 0.600 CA 1.003 6 1.536 1.201 0.412 0.484 0.600 0.400 O 0.686 ? Z: 23 26.308 1.983 0.382 0.881 1.000 0.909 CA 1.483 23 residues pruned to eliminate duplicates 6 0.819 1.436 -0.158 0.378 1.000 0.400 C 0.345 ? Z: 10 3.055 1.504 0.498 0.256 0.667 0.222 N 0.896 Z: 9 3.800 1.582 0.229 0.489 0.750 0.375 CB 0.931 6 1.484 1.226 -0.043 0.569 0.600 0.400 CB 0.882 ? Z: 14 12.370 1.820 0.156 0.851 0.923 0.769 CB 1.308 14 residues pruned to eliminate duplicates Z: 15 5.419 1.691 0.266 0.186 0.857 0.214 CB 1.151 15 residues pruned to eliminate duplicates Z: 8 9.218 1.933 0.233 0.548 1.000 1.000 CB 1.395 7 residues pruned to eliminate duplicates Z: 8 3.028 1.697 0.161 0.398 0.857 0.571 CB 0.754 8 residues pruned to eliminate duplicates 6 0.870 1.235 0.933 0.541 0.600 0.600 CB 0.261 ? Z: 33 36.884 2.047 0.806 0.896 0.969 0.562 CA 1.304 33 residues pruned to eliminate duplicates Z: 6 5.433 1.687 0.091 0.679 0.800 0.800 C 1.400 8 residues pruned to eliminate duplicates Z: 12 16.236 1.940 0.706 0.828 0.909 0.455 CA 1.225 12 residues pruned to eliminate duplicates Z: 7 3.545 1.563 0.280 0.293 0.833 0.333 O 1.095 Z: 6 5.017 1.288 0.864 0.532 1.000 0.600 CB 0.905 Z: 7 3.311 1.351 0.431 0.387 0.833 0.333 N 0.945 Z: 15 13.095 1.718 0.481 0.878 1.000 0.786 CB 0.998 15 residues pruned to eliminate duplicates Z: 15 8.365 1.798 0.358 0.426 0.786 0.571 CB 1.258 25 residues pruned to eliminate duplicates 8 1.935 1.315 0.130 0.408 0.571 0.286 CB 0.948 ? Z: 13 10.891 1.756 0.568 0.554 0.833 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 34 39.932 2.052 0.769 0.880 1.000 0.636 CB 1.388 35 residues pruned to eliminate duplicates Z: 8 8.882 2.016 0.112 0.861 1.000 1.000 CA 1.100 8 residues pruned to eliminate duplicates Z: 6 3.212 1.826 -0.016 0.241 0.800 0.200 O 1.348 Z: 9 2.342 1.535 0.062 0.442 0.625 0.625 CB 0.863 Z: 10 4.324 1.389 0.330 0.493 0.778 0.222 CB 1.010 10 residues pruned to eliminate duplicates Z: 8 3.821 1.291 0.945 0.631 0.857 0.429 CB 0.593 4 residues pruned to eliminate duplicates Z: 7 3.374 1.459 0.214 0.501 0.833 0.333 CB 0.932 7 residues pruned to eliminate duplicates Z: 7 3.800 1.444 0.086 0.612 0.833 0.667 CA 1.068 7 1.370 1.793 0.279 0.196 0.833 0.333 CB 0.420 ? Z: 10 6.093 1.970 0.285 0.411 0.778 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 8 3.271 1.190 0.404 0.579 0.857 0.714 N 0.800 Using tripeptides from previous cycle as seeds Z: 6 3.757 1.496 0.462 0.319 1.000 0.600 CB 0.937 Z: 8 7.070 1.967 0.144 0.602 1.000 0.714 CB 1.077 14 residues pruned to eliminate duplicates Z: 8 10.825 1.931 0.393 0.727 0.857 0.714 CA 1.447 8 residues pruned to eliminate duplicates Z: 8 13.219 2.016 0.304 0.732 1.000 0.714 N 1.542 15 residues pruned to eliminate duplicates Z: 6 5.150 1.550 0.384 0.576 1.000 0.600 CA 0.997 Z: 7 5.975 1.412 0.682 0.737 0.833 0.500 CA 0.996 5 residues pruned to eliminate duplicates Z: 6 3.238 1.516 0.519 0.224 1.000 0.400 CA 0.869 7 residues pruned to eliminate duplicates Z: 7 3.596 1.406 0.196 0.421 0.833 0.333 C 1.137 6 residues pruned to eliminate duplicates Z: 12 9.499 1.662 0.496 0.582 0.909 0.364 CA 1.171 12 residues pruned to eliminate duplicates Z: 27 18.775 1.881 0.420 0.651 0.962 0.615 CB 1.245 27 residues pruned to eliminate duplicates Z: 20 17.587 2.026 0.464 0.546 0.947 0.579 CB 1.373 20 residues pruned to eliminate duplicates Z: 26 16.833 1.897 0.341 0.605 0.960 0.560 CB 1.248 26 residues pruned to eliminate duplicates Z: 25 16.251 1.946 0.445 0.443 0.958 0.667 CA 1.306 26 residues pruned to eliminate duplicates Z: 15 11.489 1.699 0.375 0.805 0.857 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 28 21.204 1.896 0.389 0.694 1.000 0.704 CB 1.298 28 residues pruned to eliminate duplicates Z: 32 15.473 1.822 0.464 0.519 0.903 0.677 CB 1.131 32 residues pruned to eliminate duplicates Z: 32 18.410 1.884 0.357 0.592 0.903 0.548 CB 1.311 32 residues pruned to eliminate duplicates Z: 14 12.447 1.808 0.216 0.821 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 29 17.631 1.838 0.464 0.613 0.893 0.643 CB 1.246 29 residues pruned to eliminate duplicates Z: 44 23.257 1.972 0.346 0.528 0.884 0.581 CB 1.470 44 residues pruned to eliminate duplicates Z: 43 22.739 1.957 0.322 0.545 0.905 0.619 CB 1.434 43 residues pruned to eliminate duplicates Z: 31 20.429 1.887 0.401 0.615 0.933 0.500 CB 1.356 31 residues pruned to eliminate duplicates Z: 30 18.834 1.884 0.338 0.624 0.931 0.621 CB 1.326 30 residues pruned to eliminate duplicates Z: 20 12.901 1.940 0.327 0.361 0.842 0.579 CB 1.586 20 residues pruned to eliminate duplicates Z: 6 2.294 1.880 0.235 0.276 0.600 0.000 CB 0.948 6 residues pruned to eliminate duplicates Z: 22 12.402 1.875 0.374 0.344 0.857 0.429 CB 1.451 22 residues pruned to eliminate duplicates Z: 19 11.514 1.926 0.379 0.279 0.833 0.500 CB 1.575 19 residues pruned to eliminate duplicates Z: 18 12.529 1.953 0.357 0.297 0.882 0.588 CB 1.631 18 residues pruned to eliminate duplicates Z: 19 11.247 1.933 0.554 0.303 0.722 0.333 CB 1.522 19 residues pruned to eliminate duplicates Z: 18 12.650 1.972 0.576 0.280 0.824 0.471 CB 1.535 18 residues pruned to eliminate duplicates Z: 18 12.994 1.900 0.515 0.335 0.882 0.412 CB 1.486 18 residues pruned to eliminate duplicates Z: 20 11.543 1.848 0.421 0.411 0.789 0.579 CB 1.402 20 residues pruned to eliminate duplicates Z: 22 13.869 1.877 0.577 0.327 0.857 0.381 CB 1.442 22 residues pruned to eliminate duplicates Z: 17 11.537 1.967 0.303 0.338 0.812 0.500 CB 1.652 17 residues pruned to eliminate duplicates Z: 29 12.790 1.848 0.509 0.514 0.714 0.357 CB 1.196 29 residues pruned to eliminate duplicates Z: 18 14.181 1.972 0.514 0.310 0.941 0.706 CB 1.511 18 residues pruned to eliminate duplicates Z: 10 13.315 1.938 0.600 0.548 0.889 0.778 CB 1.537 10 residues pruned to eliminate duplicates Z: 15 9.720 1.980 0.218 0.339 0.857 0.786 CA 1.499 15 residues pruned to eliminate duplicates Z: 25 11.957 1.759 0.407 0.323 0.875 0.417 CB 1.369 25 residues pruned to eliminate duplicates Z: 45 18.435 1.885 0.505 0.424 0.864 0.409 CB 1.227 45 residues pruned to eliminate duplicates Z: 24 13.913 1.833 0.499 0.423 0.826 0.565 CB 1.385 24 residues pruned to eliminate duplicates Z: 20 11.837 1.912 0.418 0.380 0.737 0.579 CA 1.544 20 residues pruned to eliminate duplicates Z: 24 10.094 1.828 0.429 0.273 0.783 0.304 CB 1.333 24 residues pruned to eliminate duplicates Z: 22 9.994 1.885 0.358 0.304 0.810 0.381 CB 1.310 22 residues pruned to eliminate duplicates Z: 15 9.018 1.651 0.431 0.398 0.857 0.500 CA 1.326 15 residues pruned to eliminate duplicates Z: 6 5.300 1.442 0.499 0.480 1.000 0.800 N 1.119 Z: 9 9.599 1.687 0.873 0.626 0.875 0.750 N 1.090 5 residues pruned to eliminate duplicates Z: 6 3.114 1.198 1.113 0.315 0.800 0.800 N 0.844 6 residues pruned to eliminate duplicates Z: 12 6.524 1.683 0.616 0.480 0.727 0.545 N 1.014 12 residues pruned to eliminate duplicates Z: 23 14.971 1.964 0.971 0.557 0.864 0.591 CA 0.903 23 residues pruned to eliminate duplicates Z: 13 16.536 1.972 0.810 0.676 0.917 0.583 CA 1.240 13 residues pruned to eliminate duplicates Z: 15 13.762 1.899 0.699 0.516 0.929 0.500 CA 1.208 15 residues pruned to eliminate duplicates Z: 15 14.782 1.942 0.771 0.565 0.929 0.500 CA 1.162 15 residues pruned to eliminate duplicates Z: 14 12.468 1.928 0.686 0.611 0.846 0.308 CA 1.132 13 residues pruned to eliminate duplicates Z: 12 14.648 1.921 0.947 0.747 0.909 0.455 CA 1.042 12 residues pruned to eliminate duplicates Z: 14 5.844 1.866 0.355 0.262 0.692 0.231 CA 1.214 14 residues pruned to eliminate duplicates Z: 13 6.525 1.906 0.819 0.262 0.667 0.333 CA 1.070 13 residues pruned to eliminate duplicates Z: 8 7.613 2.001 0.640 0.603 0.714 0.429 CA 1.112 8 residues pruned to eliminate duplicates Z: 13 6.300 1.768 0.810 0.386 0.750 0.333 CA 0.855 13 residues pruned to eliminate duplicates Z: 9 4.880 1.847 0.490 0.559 0.750 0.750 CA 0.789 9 residues pruned to eliminate duplicates Z: 7 6.786 1.808 0.348 0.553 1.000 0.500 CA 1.080 10 residues pruned to eliminate duplicates Z: 6 4.651 1.656 0.609 0.578 0.800 0.800 CB 0.905 6 residues pruned to eliminate duplicates Z: 6 7.490 1.910 0.706 0.558 0.800 0.600 CA 1.214 6 residues pruned to eliminate duplicates Z: 8 5.399 1.719 0.363 0.439 1.000 0.714 CA 0.928 6 residues pruned to eliminate duplicates Z: 6 2.716 1.255 0.457 0.302 0.800 0.400 CB 1.035 Z: 9 6.673 1.557 0.838 0.559 0.875 0.625 CA 0.890 9 residues pruned to eliminate duplicates Z: 17 21.315 2.072 0.620 0.597 1.000 0.625 CA 1.447 17 residues pruned to eliminate duplicates Z: 24 20.068 2.039 0.684 0.523 0.913 0.522 CA 1.305 24 residues pruned to eliminate duplicates Z: 27 23.512 1.980 0.640 0.563 1.000 0.577 CA 1.336 26 residues pruned to eliminate duplicates Z: 15 19.787 1.956 0.807 0.694 0.929 0.714 CA 1.350 15 residues pruned to eliminate duplicates Z: 23 19.321 2.103 0.513 0.539 0.909 0.682 CA 1.371 23 residues pruned to eliminate duplicates Z: 25 21.031 2.037 0.604 0.533 0.917 0.625 CA 1.388 26 residues pruned to eliminate duplicates Z: 11 19.149 2.104 0.716 0.784 0.900 0.700 CA 1.451 11 residues pruned to eliminate duplicates Z: 19 13.069 2.039 0.390 0.546 0.778 0.667 CA 1.336 19 residues pruned to eliminate duplicates Z: 18 18.275 2.112 0.531 0.558 0.941 0.647 CA 1.377 18 residues pruned to eliminate duplicates Z: 24 24.816 2.087 0.673 0.608 0.957 0.522 CA 1.399 24 residues pruned to eliminate duplicates Z: 23 18.187 2.059 0.633 0.554 0.864 0.545 CA 1.268 23 residues pruned to eliminate duplicates Z: 24 21.970 2.037 0.681 0.566 0.870 0.435 CA 1.444 24 residues pruned to eliminate duplicates Z: 23 18.787 2.004 0.681 0.584 0.909 0.500 CA 1.206 23 residues pruned to eliminate duplicates Z: 26 25.716 2.049 0.791 0.590 1.000 0.560 CA 1.285 26 residues pruned to eliminate duplicates Z: 12 24.589 2.094 1.060 0.739 0.909 0.636 CA 1.525 16 residues pruned to eliminate duplicates Z: 14 18.836 1.978 0.769 0.732 1.000 0.692 CB 1.211 13 residues pruned to eliminate duplicates Z: 13 21.486 2.056 0.854 0.725 1.000 0.583 CA 1.328 13 residues pruned to eliminate duplicates Z: 15 11.662 1.949 0.088 0.700 0.929 0.786 CA 1.320 15 residues pruned to eliminate duplicates Z: 35 18.340 1.935 0.512 0.444 0.853 0.441 CB 1.335 35 residues pruned to eliminate duplicates Z: 12 13.624 1.977 0.422 0.697 0.909 0.727 CA 1.343 12 residues pruned to eliminate duplicates Z: 17 13.403 1.897 0.527 0.661 0.938 0.500 CB 1.063 17 residues pruned to eliminate duplicates Z: 12 14.970 1.921 0.730 0.771 0.909 0.818 CA 1.175 12 residues pruned to eliminate duplicates Z: 13 19.349 1.801 0.946 0.869 1.000 0.833 CA 1.163 13 residues pruned to eliminate duplicates Z: 11 20.743 2.061 0.643 0.826 1.000 0.400 CB 1.460 12 residues pruned to eliminate duplicates Z: 12 19.676 1.849 1.075 0.883 1.000 0.727 CB 1.118 14 residues pruned to eliminate duplicates Z: 12 19.076 1.802 1.012 0.872 1.000 0.727 CA 1.156 12 residues pruned to eliminate duplicates Z: 13 15.948 2.052 0.383 0.691 1.000 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 34 22.237 1.965 0.461 0.555 1.000 0.455 CB 1.278 34 residues pruned to eliminate duplicates Z: 24 16.802 1.900 0.489 0.521 0.913 0.652 CB 1.328 24 residues pruned to eliminate duplicates Z: 6 2.676 1.411 0.146 0.436 0.800 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 27 13.374 1.923 0.317 0.412 0.885 0.500 CB 1.284 27 residues pruned to eliminate duplicates Z: 39 24.600 2.009 0.293 0.623 0.947 0.711 CB 1.444 40 residues pruned to eliminate duplicates Z: 19 24.415 1.871 0.950 0.721 0.944 0.333 CB 1.368 19 residues pruned to eliminate duplicates Z: 35 25.515 2.010 0.519 0.539 0.912 0.500 CB 1.513 35 residues pruned to eliminate duplicates Z: 18 14.945 1.939 0.486 0.557 0.882 0.353 CB 1.349 18 residues pruned to eliminate duplicates Z: 24 20.701 2.041 0.637 0.568 0.913 0.435 CB 1.325 24 residues pruned to eliminate duplicates Z: 27 24.061 1.971 0.505 0.647 0.962 0.538 CB 1.442 27 residues pruned to eliminate duplicates Z: 16 24.072 1.967 0.592 0.890 1.000 0.667 CB 1.429 16 residues pruned to eliminate duplicates Z: 30 21.206 1.993 0.560 0.590 0.897 0.621 CB 1.296 29 residues pruned to eliminate duplicates Z: 16 18.149 1.822 0.793 0.825 0.800 0.533 CA 1.353 16 residues pruned to eliminate duplicates Z: 18 17.718 1.962 0.573 0.609 0.941 0.588 CA 1.335 21 residues pruned to eliminate duplicates Z: 16 10.461 1.854 0.499 0.711 0.733 0.333 CB 1.095 16 residues pruned to eliminate duplicates Z: 22 25.560 1.991 0.748 0.554 1.000 0.571 CA 1.521 22 residues pruned to eliminate duplicates Z: 36 23.620 2.012 0.430 0.545 0.971 0.543 CB 1.367 36 residues pruned to eliminate duplicates Z: 16 19.817 1.916 0.617 0.824 0.933 0.533 CB 1.337 16 residues pruned to eliminate duplicates Z: 10 7.577 2.039 0.179 0.292 0.889 0.333 CB 1.493 10 residues pruned to eliminate duplicates Z: 22 12.692 1.934 0.536 0.402 0.857 0.381 CB 1.206 22 residues pruned to eliminate duplicates Z: 29 18.445 1.973 0.646 0.510 0.857 0.357 CB 1.240 29 residues pruned to eliminate duplicates Z: 27 25.516 2.019 0.557 0.626 0.962 0.538 CA 1.470 27 residues pruned to eliminate duplicates Z: 16 12.022 1.763 0.458 0.585 0.867 0.600 CB 1.283 16 residues pruned to eliminate duplicates Z: 23 16.458 1.920 0.708 0.509 0.818 0.455 CB 1.297 23 residues pruned to eliminate duplicates Z: 27 29.068 2.062 0.742 0.598 1.000 0.538 CB 1.445 27 residues pruned to eliminate duplicates Z: 7 7.755 2.122 -0.221 0.861 1.000 1.000 CA 1.408 7 residues pruned to eliminate duplicates Z: 32 23.856 1.980 0.520 0.589 0.968 0.677 CA 1.351 32 residues pruned to eliminate duplicates Z: 32 22.511 2.034 0.437 0.568 0.903 0.581 CA 1.433 27 residues pruned to eliminate duplicates Z: 8 9.115 1.908 0.292 0.786 1.000 0.857 CA 1.087 8 residues pruned to eliminate duplicates Z: 33 20.890 1.933 0.399 0.572 0.938 0.500 CB 1.359 33 residues pruned to eliminate duplicates Z: 37 21.594 1.953 0.510 0.538 0.833 0.556 CB 1.410 41 residues pruned to eliminate duplicates Z: 22 19.394 2.002 0.368 0.832 0.905 0.762 CB 1.283 22 residues pruned to eliminate duplicates Z: 36 20.912 1.976 0.426 0.568 0.914 0.486 CB 1.285 36 residues pruned to eliminate duplicates Z: 19 20.074 1.945 0.676 0.726 0.833 0.611 N 1.421 19 residues pruned to eliminate duplicates Z: 15 12.824 1.918 0.386 0.592 0.929 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 18 18.703 2.133 0.316 0.788 1.000 0.882 CA 1.255 18 residues pruned to eliminate duplicates Z: 21 21.671 2.088 0.484 0.807 0.900 0.850 CA 1.330 21 residues pruned to eliminate duplicates Z: 16 21.182 2.062 0.561 0.783 1.000 0.667 CB 1.324 16 residues pruned to eliminate duplicates Z: 17 20.130 2.047 0.389 0.819 0.938 0.875 CB 1.432 17 residues pruned to eliminate duplicates Z: 12 14.020 2.023 0.240 0.754 0.909 0.636 CB 1.479 12 residues pruned to eliminate duplicates Z: 14 12.198 1.934 0.375 0.577 0.923 0.615 CA 1.280 14 residues pruned to eliminate duplicates Z: 22 16.461 2.038 0.194 0.691 0.857 0.714 CB 1.446 22 residues pruned to eliminate duplicates Z: 20 20.575 2.021 0.376 0.814 0.895 0.684 CB 1.444 20 residues pruned to eliminate duplicates Z: 18 20.589 2.079 0.665 0.786 0.824 0.706 CA 1.363 18 residues pruned to eliminate duplicates Z: 13 21.727 2.140 0.743 0.757 0.917 0.500 CA 1.460 13 residues pruned to eliminate duplicates Z: 12 28.925 2.068 1.119 0.831 1.000 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 16 22.492 1.983 0.841 0.810 1.000 0.267 CB 1.214 16 residues pruned to eliminate duplicates Z: 13 23.855 2.094 0.970 0.773 0.917 0.583 CB 1.430 13 residues pruned to eliminate duplicates Z: 18 25.199 2.029 0.913 0.756 1.000 0.765 CB 1.254 18 residues pruned to eliminate duplicates Z: 7 14.197 1.816 0.955 0.827 1.000 0.500 CA 1.230 7 residues pruned to eliminate duplicates Z: 19 19.952 1.921 0.646 0.706 0.944 0.611 CB 1.306 19 residues pruned to eliminate duplicates Z: 22 24.064 1.941 0.604 0.745 0.952 0.476 CB 1.422 22 residues pruned to eliminate duplicates Z: 31 27.809 2.007 0.606 0.826 0.900 0.667 CB 1.320 31 residues pruned to eliminate duplicates Z: 15 11.463 1.852 0.280 0.690 0.857 0.714 CA 1.267 15 residues pruned to eliminate duplicates Z: 14 7.068 1.881 0.064 0.598 0.769 0.538 CA 1.160 14 residues pruned to eliminate duplicates Z: 25 24.321 2.118 0.380 0.831 0.958 0.750 CA 1.332 25 residues pruned to eliminate duplicates Z: 17 13.906 1.963 0.497 0.591 0.875 0.625 CB 1.239 17 residues pruned to eliminate duplicates Z: 18 12.654 1.727 0.571 0.677 0.882 0.588 CB 1.089 18 residues pruned to eliminate duplicates Z: 28 28.657 2.125 0.555 0.806 0.889 0.667 CA 1.437 28 residues pruned to eliminate duplicates Z: 13 13.379 1.983 0.362 0.708 0.917 0.667 CA 1.290 13 residues pruned to eliminate duplicates Z: 40 31.896 2.056 0.599 0.782 0.923 0.692 CA 1.313 40 residues pruned to eliminate duplicates Z: 24 23.054 1.980 0.730 0.844 0.957 0.739 CA 1.091 24 residues pruned to eliminate duplicates Z: 26 27.944 2.084 0.836 0.755 0.920 0.600 CA 1.265 26 residues pruned to eliminate duplicates Z: 33 46.451 2.053 1.042 0.928 1.000 0.562 CA 1.371 33 residues pruned to eliminate duplicates Z: 13 21.126 1.952 1.363 0.824 0.917 0.417 CA 1.089 12 residues pruned to eliminate duplicates Z: 45 45.656 2.004 0.813 0.896 0.977 0.659 CB 1.388 45 residues pruned to eliminate duplicates Z: 22 29.583 1.981 1.054 0.815 0.905 0.476 CA 1.333 22 residues pruned to eliminate duplicates Z: 12 22.399 1.991 1.327 0.819 1.000 0.545 CA 1.105 12 residues pruned to eliminate duplicates Z: 12 22.891 2.037 1.341 0.812 0.909 0.545 CA 1.213 12 residues pruned to eliminate duplicates Z: 11 27.001 2.082 1.277 0.854 1.000 0.100 CA 1.331 12 residues pruned to eliminate duplicates Z: 44 44.820 2.022 0.868 0.912 1.000 0.628 CB 1.281 44 residues pruned to eliminate duplicates Z: 12 23.118 1.952 1.235 0.802 1.000 0.455 CA 1.226 12 residues pruned to eliminate duplicates Z: 16 21.034 1.912 1.226 0.749 0.867 0.200 CB 1.179 16 residues pruned to eliminate duplicates Z: 7 5.344 1.752 0.421 0.498 0.833 0.667 N 1.054 7 residues pruned to eliminate duplicates Z: 8 6.165 1.785 0.525 0.432 0.857 0.286 N 1.071 8 residues pruned to eliminate duplicates Z: 15 7.294 1.819 0.228 0.476 0.929 0.500 CA 0.963 15 residues pruned to eliminate duplicates Z: 10 10.168 2.002 0.508 0.736 0.889 0.444 CA 1.022 10 residues pruned to eliminate duplicates Z: 13 10.108 1.893 0.426 0.618 0.917 0.750 CA 1.055 12 residues pruned to eliminate duplicates Z: 9 12.216 2.025 0.481 0.836 1.000 0.625 CA 1.078 9 residues pruned to eliminate duplicates Z: 16 9.090 1.717 0.340 0.587 0.933 0.467 CA 1.005 15 residues pruned to eliminate duplicates Z: 13 10.091 1.771 0.349 0.728 1.000 0.667 CA 0.993 13 residues pruned to eliminate duplicates Z: 12 13.379 1.987 0.551 0.646 1.000 0.727 CA 1.142 12 residues pruned to eliminate duplicates Z: 16 15.373 1.724 0.641 0.902 0.933 0.533 CB 1.073 15 residues pruned to eliminate duplicates Z: 12 12.677 1.776 0.724 0.758 0.909 0.545 CA 1.092 12 residues pruned to eliminate duplicates Z: 15 17.756 1.921 0.453 0.834 1.000 0.714 CA 1.275 15 residues pruned to eliminate duplicates Z: 15 17.029 1.872 0.578 0.828 0.929 0.786 CB 1.250 15 residues pruned to eliminate duplicates Z: 11 15.267 1.841 0.826 0.744 1.000 0.500 N 1.155 11 residues pruned to eliminate duplicates Z: 17 15.576 1.874 0.635 0.717 0.812 0.750 CA 1.286 17 residues pruned to eliminate duplicates Z: 17 16.941 1.844 0.577 0.753 0.938 0.688 CB 1.240 17 residues pruned to eliminate duplicates Z: 22 18.873 1.745 0.730 0.782 0.905 0.571 CA 1.176 23 residues pruned to eliminate duplicates Z: 16 18.504 1.841 0.763 0.794 0.933 0.467 CB 1.219 16 residues pruned to eliminate duplicates Z: 15 19.832 1.845 0.737 0.892 0.929 0.571 CA 1.279 15 residues pruned to eliminate duplicates Z: 16 10.227 1.569 0.800 0.513 0.800 0.200 CB 1.154 16 residues pruned to eliminate duplicates Z: 16 19.498 1.795 0.822 0.866 0.933 0.733 CB 1.207 16 residues pruned to eliminate duplicates Z: 21 25.369 1.756 0.814 0.854 1.000 0.550 CA 1.316 19 residues pruned to eliminate duplicates Z: 20 24.071 1.790 0.868 0.881 0.947 0.526 CA 1.263 20 residues pruned to eliminate duplicates Z: 16 13.092 1.633 0.759 0.770 0.867 0.600 CB 1.070 16 residues pruned to eliminate duplicates Z: 6 4.266 1.536 0.463 0.512 0.800 0.200 CA 1.049 6 residues pruned to eliminate duplicates Z: 6 3.334 1.431 0.399 0.635 0.800 0.400 N 0.820 6 residues pruned to eliminate duplicates Z: 20 15.226 1.741 0.731 0.588 0.895 0.526 CA 1.190 19 residues pruned to eliminate duplicates Z: 10 9.724 1.793 0.308 0.694 0.889 0.667 CB 1.303 10 residues pruned to eliminate duplicates Z: 8 8.069 1.808 0.435 0.632 0.714 0.571 CB 1.454 8 residues pruned to eliminate duplicates Z: 10 11.046 1.883 0.408 0.577 0.889 0.333 N 1.451 11 residues pruned to eliminate duplicates Z: 9 15.263 1.864 0.693 0.786 1.000 0.375 CA 1.330 11 residues pruned to eliminate duplicates Z: 10 13.266 1.666 0.580 0.772 1.000 0.667 CA 1.321 8 residues pruned to eliminate duplicates Z: 9 7.822 1.776 0.543 0.628 0.750 0.375 N 1.193 9 residues pruned to eliminate duplicates Z: 17 12.695 1.798 0.334 0.590 0.875 0.562 N 1.387 21 residues pruned to eliminate duplicates Z: 9 6.452 1.849 0.441 0.502 0.875 0.375 N 0.976 9 residues pruned to eliminate duplicates Z: 16 10.606 1.788 0.417 0.568 0.800 0.467 N 1.264 16 residues pruned to eliminate duplicates Z: 10 3.323 1.583 0.250 0.406 0.667 0.444 CB 0.927 10 residues pruned to eliminate duplicates Z: 9 3.608 1.492 0.101 0.405 0.750 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 12 4.202 1.602 0.455 0.292 0.636 0.545 CA 1.079 8 residues pruned to eliminate duplicates Z: 11 16.915 2.295 0.187 0.674 0.900 0.500 CA 1.858 11 residues pruned to eliminate duplicates Z: 19 15.731 2.136 0.386 0.558 0.889 0.556 CB 1.331 19 residues pruned to eliminate duplicates Z: 19 16.588 2.051 0.592 0.497 0.889 0.444 CB 1.351 19 residues pruned to eliminate duplicates Z: 18 23.065 2.220 0.540 0.587 0.941 0.529 CB 1.600 18 residues pruned to eliminate duplicates Z: 26 27.755 2.177 0.580 0.623 0.920 0.560 CA 1.562 29 residues pruned to eliminate duplicates Z: 18 24.520 2.101 0.644 0.789 1.000 0.529 CB 1.335 18 residues pruned to eliminate duplicates Z: 20 26.655 2.220 0.636 0.634 0.947 0.526 CA 1.568 20 residues pruned to eliminate duplicates Z: 26 32.420 2.159 0.615 0.669 1.000 0.600 CB 1.591 27 residues pruned to eliminate duplicates Z: 15 19.056 2.124 0.736 0.840 0.857 0.429 CB 1.203 15 residues pruned to eliminate duplicates Z: 24 29.682 2.186 0.669 0.662 0.957 0.696 CB 1.526 24 residues pruned to eliminate duplicates Z: 17 24.708 2.091 0.707 0.800 0.938 0.688 CB 1.420 17 residues pruned to eliminate duplicates Z: 25 29.643 2.182 0.667 0.657 0.958 0.583 CB 1.500 25 residues pruned to eliminate duplicates Z: 29 25.665 2.117 0.391 0.599 0.964 0.607 CA 1.554 29 residues pruned to eliminate duplicates Z: 27 28.801 2.147 0.644 0.620 0.962 0.615 CB 1.486 27 residues pruned to eliminate duplicates Z: 25 22.569 2.121 0.546 0.588 0.875 0.542 CB 1.475 25 residues pruned to eliminate duplicates Z: 27 28.304 2.123 0.553 0.652 0.962 0.654 CB 1.520 27 residues pruned to eliminate duplicates Z: 27 24.912 2.137 0.449 0.586 0.962 0.538 CB 1.511 27 residues pruned to eliminate duplicates Z: 28 24.046 2.097 0.509 0.576 0.889 0.519 CB 1.528 28 residues pruned to eliminate duplicates Z: 29 30.128 2.030 0.711 0.581 0.964 0.429 CA 1.572 29 residues pruned to eliminate duplicates 6 1.697 1.381 0.838 0.279 0.400 0.200 N 0.960 ? Z: 18 9.374 1.429 0.574 0.468 0.882 0.353 CB 1.184 8 residues pruned to eliminate duplicates Z: 13 5.007 1.592 0.412 0.312 0.667 0.167 CB 1.187 9 residues pruned to eliminate duplicates Z: 8 5.890 1.558 0.378 0.744 0.714 0.143 CA 1.167 8 residues pruned to eliminate duplicates Z: 25 5.616 1.705 0.083 0.294 0.875 0.333 CB 0.894 20 residues pruned to eliminate duplicates Z: 7 3.634 1.567 0.201 0.147 1.000 0.333 CB 1.220 7 residues pruned to eliminate duplicates Z: 7 2.660 1.746 0.056 0.236 0.833 0.333 CB 0.961 7 residues pruned to eliminate duplicates Z: 22 6.415 1.827 0.117 0.297 0.810 0.381 CB 1.063 22 residues pruned to eliminate duplicates Z: 11 2.868 1.582 -0.112 0.345 0.800 0.200 CB 0.956 11 residues pruned to eliminate duplicates Z: 9 3.993 1.810 0.071 0.455 1.000 0.375 CB 0.762 9 residues pruned to eliminate duplicates Z: 21 5.475 1.741 0.335 0.278 0.750 0.350 CB 0.902 21 residues pruned to eliminate duplicates Z: 18 5.789 1.848 0.229 0.333 0.824 0.353 CB 0.901 18 residues pruned to eliminate duplicates Z: 15 7.940 1.913 0.235 0.378 0.929 0.500 CB 1.102 15 residues pruned to eliminate duplicates Z: 12 6.773 1.926 0.145 0.382 0.909 0.545 CB 1.154 12 residues pruned to eliminate duplicates Z: 12 6.889 1.927 0.250 0.364 0.909 0.636 CB 1.098 12 residues pruned to eliminate duplicates Z: 12 6.862 1.988 0.076 0.379 0.909 0.545 CB 1.210 12 residues pruned to eliminate duplicates Z: 10 6.054 2.067 0.224 0.213 1.000 0.667 CB 1.119 10 residues pruned to eliminate duplicates 321 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 47 D: 10 E: 15 F: 9 G: 26 H: 10 I: 81 J: 14 K: 22 L: 16 M: 25 N: 32 CC for partial structure against native data = 22.82 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.502, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2923 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 548 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 13.500 1.914 0.464 0.785 0.933 0.667 CB 1.037 B: 6 6.177 1.747 0.225 0.733 1.000 0.600 CA 1.047 C: 11 14.635 2.038 0.595 0.708 0.800 0.700 CA 1.473 11 residues pruned to eliminate duplicates D: 7 9.044 2.000 0.089 0.903 1.000 0.833 CA 1.209 E: 12 15.754 2.129 0.383 0.901 0.818 0.818 CA 1.408 F: 16 27.822 2.055 0.670 0.891 1.000 0.600 CB 1.505 12 residues pruned to eliminate duplicates G: 18 14.349 1.722 0.361 0.823 0.941 0.647 CA 1.193 H: 18 13.812 2.158 0.262 0.561 0.824 0.588 CB 1.408 13 residues pruned to eliminate duplicates I: 12 12.596 1.800 0.620 0.802 0.909 0.909 CA 1.100 J: 12 16.749 1.898 0.703 0.804 1.000 0.545 CA 1.198 K: 8 13.218 1.855 0.869 0.637 0.857 0.714 N 1.480 L: 32 24.472 1.916 0.727 0.769 0.871 0.774 CA 1.201 9 residues pruned to eliminate duplicates M: 24 23.770 1.883 0.480 0.887 0.957 0.826 CB 1.341 18 residues pruned to eliminate duplicates N: 10 7.303 1.730 0.075 0.597 0.889 0.556 CA 1.342 O: 17 17.521 1.786 0.338 0.862 1.000 0.688 CB 1.346 18 residues pruned to eliminate duplicates P: 14 17.713 2.037 0.575 0.872 1.000 0.692 CA 1.116 14 residues pruned to eliminate duplicates Q: 8 8.624 1.806 0.716 0.630 0.714 0.571 N 1.303 8 residues pruned to eliminate duplicates R: 21 19.974 2.055 0.675 0.477 0.850 0.650 CB 1.563 19 residues pruned to eliminate duplicates S: 20 19.318 1.857 0.784 0.709 0.842 0.579 CB 1.314 16 residues pruned to eliminate duplicates T: 11 17.783 1.905 0.713 0.880 1.000 0.900 CA 1.249 U: 37 35.054 1.983 0.854 0.840 0.889 0.694 CA 1.334 37 residues pruned to eliminate duplicates V: 13 8.663 1.884 0.496 0.509 0.750 0.417 CB 1.173 W: 39 30.224 1.963 0.363 0.885 0.974 0.868 CB 1.359 39 residues pruned to eliminate duplicates X: 25 31.607 2.033 0.926 0.846 0.958 0.500 CB 1.277 29 residues pruned to eliminate duplicates Y: 18 23.176 2.022 0.427 0.890 1.000 0.882 CA 1.401 18 residues pruned to eliminate duplicates Z: 11 16.285 1.901 0.539 0.875 1.000 0.800 CA 1.280 12 residues pruned to eliminate duplicates Z: 11 23.557 2.030 0.853 0.885 1.000 0.800 CA 1.430 Z: 9 4.156 1.924 0.211 0.430 0.875 0.500 CB 0.775 Z: 9 8.794 2.025 -0.061 0.785 1.000 0.625 CA 1.273 6 residues pruned to eliminate duplicates Z: 6 8.036 1.804 1.062 0.769 0.800 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 10 15.801 1.956 0.862 0.833 0.889 0.556 CA 1.220 10 residues pruned to eliminate duplicates Z: 9 12.745 2.004 0.524 0.700 1.000 0.625 CA 1.230 9 residues pruned to eliminate duplicates Z: 8 9.416 1.931 0.451 0.500 0.857 0.571 N 1.482 8 residues pruned to eliminate duplicates Z: 16 18.839 2.030 0.718 0.865 1.000 0.800 CB 1.022 16 residues pruned to eliminate duplicates Z: 19 11.383 1.899 0.265 0.585 0.889 0.778 CB 1.159 11 residues pruned to eliminate duplicates Z: 10 10.658 1.878 0.195 0.767 1.000 0.778 CB 1.250 Z: 30 17.916 1.944 0.252 0.598 0.966 0.724 CA 1.289 20 residues pruned to eliminate duplicates Z: 18 9.206 1.843 0.336 0.337 0.765 0.471 CA 1.416 9 residues pruned to eliminate duplicates Z: 20 13.880 1.971 0.318 0.534 0.895 0.579 CB 1.325 20 residues pruned to eliminate duplicates Z: 10 12.467 2.054 0.425 0.824 0.889 0.556 CB 1.206 10 residues pruned to eliminate duplicates Z: 9 11.598 1.734 0.630 0.643 0.875 0.625 CA 1.451 8 residues pruned to eliminate duplicates Z: 12 18.804 2.121 0.328 0.924 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 20 19.715 1.962 0.244 0.884 1.000 0.947 CA 1.340 20 residues pruned to eliminate duplicates Z: 20 18.245 2.138 0.286 0.590 0.947 0.632 CB 1.474 17 residues pruned to eliminate duplicates Z: 14 13.488 1.854 0.785 0.668 0.769 0.692 CA 1.259 14 residues pruned to eliminate duplicates Z: 13 22.689 2.008 1.116 0.854 0.917 0.583 CB 1.241 9 residues pruned to eliminate duplicates Z: 13 13.175 1.610 0.814 0.720 0.917 0.917 CB 1.165 13 residues pruned to eliminate duplicates Z: 8 6.765 1.537 0.426 0.606 1.000 0.857 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 12.793 1.868 0.673 0.780 0.900 0.600 CA 1.124 11 residues pruned to eliminate duplicates Z: 34 27.281 2.005 0.451 0.886 0.970 0.636 CA 1.215 34 residues pruned to eliminate duplicates Z: 12 17.239 2.016 0.454 0.823 1.000 0.909 CA 1.341 13 residues pruned to eliminate duplicates Z: 6 5.542 1.913 0.200 0.621 1.000 0.600 CB 0.963 Z: 9 9.943 1.445 0.886 0.790 0.875 0.625 CA 1.142 9 residues pruned to eliminate duplicates Z: 9 9.656 1.639 0.519 0.641 0.875 0.625 CA 1.373 10 residues pruned to eliminate duplicates Z: 10 13.014 1.815 0.656 0.685 1.000 0.556 CB 1.217 12 residues pruned to eliminate duplicates Z: 16 13.911 1.603 0.456 0.896 0.867 0.467 CB 1.272 7 residues pruned to eliminate duplicates Z: 30 23.274 1.938 0.511 0.818 0.931 0.690 CA 1.202 30 residues pruned to eliminate duplicates Z: 15 11.710 1.777 0.490 0.777 0.929 0.571 CA 0.997 15 residues pruned to eliminate duplicates Z: 8 10.319 1.686 0.599 0.829 1.000 0.714 CB 1.088 8 residues pruned to eliminate duplicates Z: 20 18.708 1.994 0.221 0.900 0.947 0.842 CA 1.329 20 residues pruned to eliminate duplicates Z: 9 13.019 2.007 0.281 0.740 1.000 0.500 CB 1.443 10 residues pruned to eliminate duplicates Z: 21 18.268 2.018 0.404 0.608 0.950 0.650 CB 1.370 22 residues pruned to eliminate duplicates Z: 6 9.232 2.144 0.281 0.865 0.800 0.800 CB 1.376 6 residues pruned to eliminate duplicates Z: 10 13.696 1.978 0.304 0.904 1.000 1.000 CA 1.261 10 residues pruned to eliminate duplicates Z: 23 25.482 2.075 0.666 0.809 0.864 0.591 CA 1.390 23 residues pruned to eliminate duplicates Z: 43 35.168 1.991 0.606 0.882 0.929 0.714 CA 1.322 43 residues pruned to eliminate duplicates Z: 6 4.625 1.603 0.599 0.596 0.800 0.400 O 0.920 6 residues pruned to eliminate duplicates Z: 10 16.908 1.987 0.689 0.809 1.000 0.667 CA 1.283 10 residues pruned to eliminate duplicates Z: 25 13.931 1.858 0.243 0.647 0.958 0.708 CB 1.121 25 residues pruned to eliminate duplicates Z: 10 7.522 1.910 0.264 0.748 0.889 0.778 CA 0.936 Z: 17 20.091 1.969 0.762 0.766 0.812 0.562 CB 1.408 20 residues pruned to eliminate duplicates Z: 9 7.528 1.747 0.634 0.624 0.750 0.625 CB 1.106 Z: 7 2.852 1.829 -0.177 0.248 1.000 0.667 CB 1.034 4 residues pruned to eliminate duplicates Z: 23 12.985 1.907 0.242 0.526 0.955 0.636 CB 1.194 23 residues pruned to eliminate duplicates Z: 10 3.728 1.867 0.201 0.360 0.889 0.333 CB 0.725 10 residues pruned to eliminate duplicates Z: 12 17.608 2.032 0.663 0.749 1.000 0.455 CA 1.257 11 residues pruned to eliminate duplicates Z: 9 9.988 1.593 0.745 0.605 1.000 0.875 CA 1.150 Z: 7 8.773 1.969 0.218 0.716 1.000 0.833 CB 1.229 7 residues pruned to eliminate duplicates Z: 17 16.931 1.720 0.572 0.753 1.000 0.312 CA 1.248 17 residues pruned to eliminate duplicates Z: 22 21.581 1.956 0.617 0.887 0.952 0.905 CA 1.127 22 residues pruned to eliminate duplicates Z: 21 22.481 1.730 0.629 0.898 1.000 0.550 CA 1.276 11 residues pruned to eliminate duplicates Z: 12 13.380 1.729 0.535 0.862 0.909 0.727 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 12.170 1.985 0.424 0.835 0.889 0.667 CA 1.210 10 residues pruned to eliminate duplicates 7 1.027 2.052 0.032 0.351 0.833 0.833 CB 0.279 ? Z: 6 4.418 1.684 0.263 0.492 0.800 0.800 N 1.170 7 residues pruned to eliminate duplicates Z: 11 11.489 1.976 0.440 0.844 0.800 0.500 CA 1.188 11 residues pruned to eliminate duplicates Z: 7 7.558 2.009 0.147 0.552 1.000 0.333 N 1.272 Z: 10 16.441 2.092 0.579 0.869 1.000 1.000 CA 1.212 10 residues pruned to eliminate duplicates Z: 14 16.389 1.960 0.820 0.664 0.846 0.462 CA 1.294 14 residues pruned to eliminate duplicates Z: 23 17.737 1.803 0.578 0.640 0.909 0.636 CB 1.282 24 residues pruned to eliminate duplicates Z: 12 11.101 1.788 0.665 0.752 0.909 0.818 CB 0.988 11 residues pruned to eliminate duplicates Z: 9 8.950 1.802 0.199 0.846 1.000 0.875 CB 1.088 Z: 12 21.227 2.016 0.924 0.863 0.909 0.545 CA 1.331 12 residues pruned to eliminate duplicates Z: 18 22.774 1.983 0.568 0.884 0.941 0.706 CA 1.364 18 residues pruned to eliminate duplicates Z: 11 15.427 1.942 0.455 0.904 0.900 0.900 CA 1.366 11 residues pruned to eliminate duplicates Z: 14 6.227 1.850 0.237 0.407 0.923 0.615 CB 0.902 12 residues pruned to eliminate duplicates Z: 12 4.498 1.489 0.386 0.362 0.909 0.455 CB 0.838 Z: 9 10.819 1.800 0.250 0.753 0.875 0.625 CA 1.550 9 residues pruned to eliminate duplicates Z: 7 4.110 1.242 0.839 0.608 0.667 0.333 CA 0.995 Z: 12 11.717 1.893 0.395 0.781 0.909 0.636 CA 1.149 10 residues pruned to eliminate duplicates Z: 9 14.642 1.980 0.543 0.790 1.000 0.500 CA 1.313 9 residues pruned to eliminate duplicates Z: 8 6.885 1.835 0.882 0.506 0.571 0.429 CA 1.310 8 residues pruned to eliminate duplicates Z: 8 4.954 1.337 0.754 0.499 0.857 0.571 CA 0.933 Z: 11 3.589 1.702 0.009 0.315 0.800 0.600 CB 1.014 11 residues pruned to eliminate duplicates Z: 7 4.445 1.719 0.034 0.481 1.000 0.667 N 1.041 Z: 13 13.686 1.768 0.643 0.821 0.917 0.750 CB 1.123 13 residues pruned to eliminate duplicates Z: 8 7.931 1.803 0.609 0.468 1.000 0.857 CB 1.067 8 residues pruned to eliminate duplicates Z: 13 23.812 1.932 1.135 0.843 1.000 0.667 CB 1.241 14 residues pruned to eliminate duplicates Z: 12 15.319 1.845 0.747 0.781 0.909 0.273 CB 1.230 12 residues pruned to eliminate duplicates Z: 20 19.668 1.862 0.455 0.865 1.000 0.842 CB 1.220 20 residues pruned to eliminate duplicates Z: 8 9.013 2.114 -0.032 0.781 1.000 0.714 CA 1.299 8 residues pruned to eliminate duplicates Z: 25 21.960 1.839 0.781 0.758 0.833 0.542 CB 1.306 25 residues pruned to eliminate duplicates Z: 24 11.025 1.743 0.233 0.448 0.826 0.522 CA 1.366 12 residues pruned to eliminate duplicates Z: 23 25.139 1.893 0.387 0.918 1.000 0.818 CA 1.439 23 residues pruned to eliminate duplicates Z: 6 6.025 1.483 0.700 0.783 1.000 0.600 CB 0.833 Z: 11 18.533 1.979 0.815 0.802 1.000 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 8 2.814 1.396 0.364 0.293 0.714 0.714 N 0.985 Z: 13 23.049 1.921 1.172 0.860 1.000 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 11 6.881 2.027 0.079 0.416 1.000 0.800 CB 1.086 12 residues pruned to eliminate duplicates Z: 18 10.686 1.896 0.395 0.390 0.824 0.647 CA 1.337 18 residues pruned to eliminate duplicates Z: 9 8.146 1.573 0.217 0.785 1.000 0.750 CB 1.171 9 residues pruned to eliminate duplicates Z: 43 19.893 1.893 0.432 0.468 0.905 0.405 CB 1.292 45 residues pruned to eliminate duplicates Z: 15 13.430 1.905 0.553 0.719 0.857 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 8 5.473 1.563 0.424 0.425 1.000 0.571 N 1.005 Z: 15 20.088 1.832 0.630 0.871 1.000 0.714 CB 1.311 15 residues pruned to eliminate duplicates Z: 18 20.734 1.954 0.321 0.909 1.000 0.824 CB 1.383 18 residues pruned to eliminate duplicates Z: 6 5.115 1.660 -0.013 0.708 1.000 1.000 CA 1.156 Z: 8 17.767 1.696 1.172 0.817 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 14.486 2.017 0.525 0.773 1.000 0.429 CB 1.399 8 residues pruned to eliminate duplicates Z: 12 12.180 1.641 0.543 0.682 1.000 0.727 CB 1.227 Z: 23 20.439 1.853 0.654 0.874 0.909 0.545 CB 1.138 23 residues pruned to eliminate duplicates Z: 10 17.495 2.034 0.547 0.868 1.000 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 16 16.746 1.694 0.503 0.902 1.000 0.867 CA 1.211 16 residues pruned to eliminate duplicates Z: 11 10.341 1.583 0.689 0.763 0.800 0.700 N 1.210 11 residues pruned to eliminate duplicates Z: 6 5.190 1.492 0.487 0.619 0.800 0.400 N 1.169 5 residues pruned to eliminate duplicates Z: 18 20.788 1.783 0.816 0.810 0.941 0.412 CB 1.263 18 residues pruned to eliminate duplicates Z: 7 7.427 1.706 0.464 0.472 1.000 0.500 CA 1.248 Z: 31 32.599 1.971 0.843 0.827 0.967 0.667 CA 1.278 31 residues pruned to eliminate duplicates Z: 7 2.272 1.536 0.093 0.473 0.667 0.333 CB 0.852 Z: 17 8.986 1.592 0.445 0.748 0.875 0.562 CB 0.894 17 residues pruned to eliminate duplicates Z: 10 6.734 1.756 0.224 0.629 0.889 0.333 N 1.040 Z: 7 9.299 2.132 0.047 0.854 1.000 0.833 CA 1.256 7 residues pruned to eliminate duplicates Z: 10 12.930 1.891 0.413 0.889 1.000 1.000 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 21.511 2.016 0.834 0.881 1.000 0.778 CA 1.404 11 residues pruned to eliminate duplicates Z: 8 10.551 1.890 0.368 0.764 0.857 0.857 N 1.424 9 residues pruned to eliminate duplicates Z: 11 19.370 2.030 1.008 0.905 1.000 0.700 CA 1.070 11 residues pruned to eliminate duplicates Z: 21 20.461 1.740 0.578 0.882 0.950 0.850 CA 1.269 21 residues pruned to eliminate duplicates Z: 12 7.938 1.962 0.283 0.484 0.818 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 9 6.843 1.806 0.076 0.708 1.000 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 4.855 1.581 0.549 0.422 0.800 0.600 CB 1.203 Z: 23 26.141 1.911 0.536 0.907 0.955 0.727 CA 1.414 23 residues pruned to eliminate duplicates Z: 7 3.255 1.610 0.457 0.415 0.667 0.333 CB 0.929 Z: 8 9.378 1.823 0.573 0.594 0.857 0.714 CB 1.317 Z: 8 3.966 1.562 0.342 0.415 0.714 0.286 CB 1.094 Z: 6 3.144 1.216 0.830 0.377 0.800 0.400 CB 0.900 Z: 10 19.843 2.060 0.562 0.823 1.000 1.000 CA 1.554 10 residues pruned to eliminate duplicates Z: 12 5.093 1.621 0.184 0.364 0.727 0.455 N 1.273 Z: 15 8.957 1.788 0.407 0.485 0.857 0.571 CB 1.127 15 residues pruned to eliminate duplicates Z: 7 3.338 1.412 0.652 0.268 0.667 0.500 CB 1.141 Z: 24 15.843 1.961 0.595 0.537 0.739 0.435 CA 1.378 24 residues pruned to eliminate duplicates Z: 17 8.567 1.805 0.394 0.388 0.688 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 7 3.252 1.364 0.492 0.441 0.667 0.667 CB 1.039 Z: 23 25.325 1.934 0.700 0.876 0.955 0.591 CA 1.250 23 residues pruned to eliminate duplicates Z: 15 21.377 1.970 0.535 0.869 1.000 0.714 N 1.380 15 residues pruned to eliminate duplicates 6 1.662 1.440 -0.021 0.294 0.600 0.400 CB 1.107 ? Z: 7 7.538 1.969 0.202 0.780 1.000 0.667 CA 1.016 7 residues pruned to eliminate duplicates Z: 6 6.977 1.811 0.364 0.515 1.000 0.600 CA 1.244 8 residues pruned to eliminate duplicates Z: 9 2.732 1.392 0.901 0.193 0.625 0.500 CB 0.842 Z: 6 3.785 1.549 0.297 0.664 1.000 0.800 CB 0.724 Z: 17 9.455 1.674 0.374 0.524 0.812 0.500 N 1.235 17 residues pruned to eliminate duplicates Z: 14 9.354 1.770 0.478 0.313 0.923 0.308 CB 1.322 21 residues pruned to eliminate duplicates Z: 22 10.895 1.835 0.254 0.508 0.857 0.619 CB 1.195 22 residues pruned to eliminate duplicates Z: 10 7.856 1.733 0.105 0.625 1.000 0.556 N 1.217 Z: 6 3.606 1.576 0.546 0.622 0.800 0.800 CB 0.737 6 1.997 1.284 0.803 0.302 0.800 0.600 CB 0.601 ? Z: 11 7.267 1.724 0.224 0.592 0.900 0.600 CB 1.107 Z: 42 17.128 1.848 0.348 0.426 0.951 0.488 CB 1.219 41 residues pruned to eliminate duplicates Z: 10 5.444 1.790 -0.083 0.491 1.000 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 10 2.977 1.458 0.209 0.300 0.889 0.222 N 0.792 Z: 13 9.977 1.915 0.304 0.363 1.000 0.500 CB 1.337 13 residues pruned to eliminate duplicates Z: 11 5.313 1.556 -0.116 0.700 0.900 0.600 O 1.131 Z: 37 26.209 1.822 0.480 0.857 0.944 0.722 CA 1.265 36 residues pruned to eliminate duplicates Z: 7 7.199 1.626 0.700 0.551 1.000 0.500 CB 1.012 Z: 11 4.241 1.695 -0.197 0.492 0.900 0.600 CB 1.104 9 residues pruned to eliminate duplicates Z: 19 16.779 1.934 0.648 0.890 0.944 0.778 CA 0.945 19 residues pruned to eliminate duplicates Z: 9 12.448 2.117 0.173 0.880 1.000 0.875 CA 1.284 11 residues pruned to eliminate duplicates Z: 6 9.751 1.878 0.654 0.659 1.000 1.000 CA 1.211 7 residues pruned to eliminate duplicates Z: 15 19.038 1.699 0.790 0.878 1.000 0.571 CB 1.215 15 residues pruned to eliminate duplicates Z: 6 4.048 1.313 0.675 0.547 0.800 0.400 CB 0.983 Z: 6 4.002 1.564 0.356 0.491 0.800 0.600 N 1.065 Z: 7 6.784 1.244 0.788 0.746 1.000 0.667 CA 0.999 Z: 10 8.139 1.685 0.262 0.577 0.889 0.444 CB 1.333 10 residues pruned to eliminate duplicates Z: 7 2.429 1.522 0.393 0.250 0.667 0.667 CB 0.936 Z: 11 20.984 2.066 0.759 0.890 1.000 0.600 CA 1.314 11 residues pruned to eliminate duplicates Z: 8 4.025 1.478 0.125 0.522 1.000 0.429 CB 0.895 Z: 30 33.907 2.043 0.892 0.859 0.862 0.517 CA 1.390 30 residues pruned to eliminate duplicates Z: 8 9.072 1.897 0.293 0.680 0.857 0.714 CA 1.383 Z: 15 19.605 1.867 0.573 0.899 1.000 0.714 CA 1.275 15 residues pruned to eliminate duplicates Z: 16 12.988 1.643 0.780 0.813 0.800 0.667 CB 1.091 16 residues pruned to eliminate duplicates Z: 7 5.125 1.407 0.359 0.480 1.000 0.500 C 1.117 Z: 9 15.005 1.929 0.534 0.887 1.000 0.750 CB 1.293 9 residues pruned to eliminate duplicates Z: 6 3.110 1.410 0.186 0.650 1.000 0.600 CA 0.724 Z: 9 9.082 1.948 0.243 0.656 0.875 0.625 CB 1.312 7 residues pruned to eliminate duplicates Z: 19 7.071 1.678 0.602 0.342 0.778 0.389 CB 0.947 19 residues pruned to eliminate duplicates Z: 12 6.917 1.644 0.198 0.472 0.818 0.364 CB 1.331 9 residues pruned to eliminate duplicates Z: 12 9.473 1.554 0.281 0.742 0.909 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 6 5.509 1.473 0.209 0.792 1.000 0.800 CA 1.071 Z: 17 14.812 1.815 0.648 0.610 0.875 0.562 CA 1.274 17 residues pruned to eliminate duplicates Z: 14 18.811 1.916 0.592 0.901 1.000 0.846 CB 1.220 14 residues pruned to eliminate duplicates Z: 8 9.804 2.007 0.572 0.737 0.857 0.714 CB 1.108 8 residues pruned to eliminate duplicates Z: 12 10.521 1.623 0.344 0.643 1.000 0.727 N 1.273 8 residues pruned to eliminate duplicates Z: 14 14.700 1.754 0.755 0.582 0.923 0.385 CA 1.326 14 residues pruned to eliminate duplicates Z: 13 14.329 1.936 0.468 0.646 0.917 0.667 CA 1.386 13 residues pruned to eliminate duplicates Z: 10 7.196 1.755 0.643 0.303 0.889 0.444 CB 1.165 6 residues pruned to eliminate duplicates Z: 9 10.328 1.806 0.605 0.571 1.000 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 10.518 1.756 0.797 0.606 0.750 0.375 CB 1.421 9 residues pruned to eliminate duplicates Z: 20 21.857 1.765 0.610 0.772 1.000 0.526 CB 1.386 20 residues pruned to eliminate duplicates Z: 9 4.567 1.817 0.129 0.432 0.750 0.625 CA 1.126 9 residues pruned to eliminate duplicates Z: 6 2.181 1.175 0.734 0.380 0.800 0.800 CB 0.680 Z: 8 13.806 1.879 0.703 0.682 1.000 0.714 CA 1.380 8 residues pruned to eliminate duplicates Z: 6 8.801 1.880 0.581 0.705 0.800 0.600 CA 1.374 6 residues pruned to eliminate duplicates Z: 13 12.714 1.748 0.507 0.819 0.833 0.500 CB 1.267 13 residues pruned to eliminate duplicates 6 1.972 1.491 0.205 0.300 0.800 0.600 CB 0.767 ? Z: 9 4.167 1.609 0.246 0.466 0.750 0.750 CB 1.014 6 0.954 1.532 0.186 0.378 0.800 0.400 CB 0.334 ? 6 1.396 1.301 0.413 0.294 0.400 0.200 C 1.069 ? Z: 7 3.855 1.410 0.462 0.288 0.833 0.500 N 1.163 8 1.729 1.419 0.309 0.272 0.714 0.571 N 0.638 ? Z: 8 4.356 1.855 0.204 0.523 0.714 0.714 CB 1.009 8 residues pruned to eliminate duplicates Z: 9 7.002 1.809 -0.062 0.733 1.000 0.875 CB 1.183 Z: 8 3.719 1.625 0.428 0.235 0.714 0.714 N 1.153 Z: 17 17.270 1.699 0.932 0.859 0.938 0.562 CA 1.033 17 residues pruned to eliminate duplicates Z: 20 9.364 1.805 0.122 0.485 0.842 0.526 CB 1.279 19 residues pruned to eliminate duplicates Z: 9 5.347 1.342 0.598 0.451 0.875 0.500 CB 1.060 Z: 22 13.059 1.934 0.380 0.557 0.905 0.714 CB 1.117 22 residues pruned to eliminate duplicates Z: 7 5.138 1.680 0.194 0.316 1.000 0.333 CB 1.282 Z: 9 2.597 1.782 0.020 0.682 0.875 0.625 CB 0.488 9 residues pruned to eliminate duplicates Z: 6 4.835 1.389 0.083 0.729 1.000 0.600 O 1.169 Z: 15 6.059 1.772 0.150 0.262 1.000 0.500 CB 1.044 15 residues pruned to eliminate duplicates Z: 6 3.090 1.517 -0.149 0.477 1.000 0.400 CB 1.096 Z: 12 7.759 1.733 0.116 0.658 0.818 0.545 O 1.277 Z: 13 6.885 1.551 0.638 0.506 0.917 0.333 CA 0.849 13 residues pruned to eliminate duplicates Z: 8 5.840 1.687 0.618 0.645 0.714 0.571 CA 0.989 8 residues pruned to eliminate duplicates Z: 7 4.106 1.699 0.389 0.734 0.833 0.667 CB 0.691 7 residues pruned to eliminate duplicates Z: 37 17.517 1.870 0.463 0.420 0.889 0.500 CB 1.305 37 residues pruned to eliminate duplicates Z: 6 3.251 1.716 0.475 0.125 0.800 0.200 CB 1.150 Using tripeptides from previous cycle as seeds Z: 8 5.725 1.763 0.336 0.564 0.714 0.714 CB 1.208 8 residues pruned to eliminate duplicates Z: 8 13.067 1.934 0.907 0.590 0.857 0.714 CB 1.433 8 residues pruned to eliminate duplicates Z: 6 6.941 1.673 0.995 0.439 1.000 0.800 N 0.991 6 residues pruned to eliminate duplicates Z: 7 17.758 2.096 0.731 0.680 1.000 0.833 N 1.694 8 residues pruned to eliminate duplicates Z: 15 14.121 1.766 0.372 0.684 1.000 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 23 18.638 1.990 0.418 0.612 1.000 0.591 CB 1.266 24 residues pruned to eliminate duplicates Z: 6 7.732 1.708 0.434 0.737 1.000 0.400 CB 1.142 6 residues pruned to eliminate duplicates Z: 24 13.082 1.812 0.457 0.502 1.000 0.696 CB 1.031 24 residues pruned to eliminate duplicates Z: 22 14.145 1.973 0.421 0.514 0.952 0.381 CB 1.140 22 residues pruned to eliminate duplicates Z: 23 16.451 1.962 0.469 0.601 0.955 0.636 CB 1.158 23 residues pruned to eliminate duplicates Z: 22 18.541 2.006 0.553 0.650 0.952 0.429 CB 1.186 22 residues pruned to eliminate duplicates Z: 27 12.511 1.884 0.385 0.539 0.885 0.346 CB 1.023 27 residues pruned to eliminate duplicates Z: 24 18.185 1.957 0.571 0.603 0.913 0.435 CB 1.225 24 residues pruned to eliminate duplicates Z: 12 5.417 1.646 0.417 0.534 0.636 0.182 N 1.064 12 residues pruned to eliminate duplicates Z: 15 8.126 1.729 0.354 0.433 0.786 0.286 CB 1.266 15 residues pruned to eliminate duplicates Z: 43 19.881 1.894 0.470 0.476 0.905 0.524 CB 1.249 52 residues pruned to eliminate duplicates Z: 9 4.208 1.672 0.247 0.507 0.625 0.375 CA 1.133 9 residues pruned to eliminate duplicates Z: 17 13.735 1.966 0.647 0.310 0.875 0.500 CB 1.496 17 residues pruned to eliminate duplicates Z: 13 6.448 1.753 0.340 0.231 0.750 0.417 CA 1.446 13 residues pruned to eliminate duplicates Z: 18 12.983 1.877 0.525 0.319 0.882 0.529 CB 1.522 18 residues pruned to eliminate duplicates Z: 16 12.542 1.899 0.546 0.388 0.867 0.600 CA 1.433 16 residues pruned to eliminate duplicates Z: 12 4.650 1.846 0.229 0.163 0.727 0.455 CA 1.283 12 residues pruned to eliminate duplicates Z: 17 12.661 1.952 0.498 0.317 0.875 0.625 CB 1.515 17 residues pruned to eliminate duplicates Z: 17 13.223 1.954 0.493 0.317 0.938 0.562 CB 1.479 17 residues pruned to eliminate duplicates Z: 44 18.176 1.878 0.461 0.438 0.860 0.465 CB 1.251 44 residues pruned to eliminate duplicates Z: 14 13.660 2.008 0.368 0.397 0.923 0.692 CB 1.665 14 residues pruned to eliminate duplicates Z: 22 9.331 1.745 0.387 0.308 0.762 0.476 CA 1.366 22 residues pruned to eliminate duplicates Z: 19 9.749 1.800 0.178 0.333 0.889 0.500 CA 1.463 19 residues pruned to eliminate duplicates Z: 18 8.920 1.868 0.311 0.296 0.824 0.471 CB 1.348 18 residues pruned to eliminate duplicates Z: 11 6.866 1.809 0.245 0.435 1.000 0.700 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 6.423 1.844 0.183 0.551 1.000 0.286 CB 1.058 8 residues pruned to eliminate duplicates Z: 19 5.344 1.687 0.181 0.386 0.833 0.444 CB 0.856 11 residues pruned to eliminate duplicates Z: 20 6.921 1.760 0.302 0.232 0.737 0.474 CA 1.285 20 residues pruned to eliminate duplicates Z: 20 11.486 1.857 0.412 0.341 0.789 0.474 CA 1.515 26 residues pruned to eliminate duplicates Z: 6 2.731 1.483 0.572 0.446 0.600 0.400 CB 0.924 4 residues pruned to eliminate duplicates Z: 7 9.611 1.733 0.850 0.422 1.000 0.833 CA 1.328 8 residues pruned to eliminate duplicates Z: 7 4.064 1.271 1.104 0.459 0.833 0.500 N 0.777 7 residues pruned to eliminate duplicates Z: 9 7.548 1.719 0.602 0.621 0.750 0.625 N 1.152 9 residues pruned to eliminate duplicates Z: 9 9.770 1.691 0.421 0.635 0.875 0.625 N 1.448 9 residues pruned to eliminate duplicates Z: 10 10.809 1.770 0.654 0.636 0.889 0.667 N 1.218 9 residues pruned to eliminate duplicates Z: 12 15.044 2.043 0.687 0.667 0.909 0.273 CA 1.240 12 residues pruned to eliminate duplicates Z: 8 6.474 1.805 0.710 0.320 0.714 0.000 N 1.354 5 residues pruned to eliminate duplicates Z: 11 11.246 2.057 0.237 0.805 0.900 0.600 CA 1.190 11 residues pruned to eliminate duplicates Z: 19 16.311 1.946 0.628 0.524 0.889 0.556 CA 1.333 14 residues pruned to eliminate duplicates Z: 10 20.588 2.104 0.645 0.835 1.000 0.556 CA 1.484 10 residues pruned to eliminate duplicates Z: 16 12.127 1.982 0.476 0.500 0.867 0.267 CB 1.235 16 residues pruned to eliminate duplicates Z: 15 13.774 1.995 0.602 0.551 0.857 0.357 CA 1.279 15 residues pruned to eliminate duplicates Z: 11 7.445 1.887 0.723 0.317 0.700 0.300 CA 1.266 11 residues pruned to eliminate duplicates Z: 27 19.900 1.989 0.666 0.574 0.885 0.346 CA 1.240 27 residues pruned to eliminate duplicates Z: 8 7.490 1.975 0.605 0.499 0.857 0.429 CA 1.044 8 residues pruned to eliminate duplicates Z: 15 14.121 1.956 0.638 0.654 0.857 0.357 CA 1.191 15 residues pruned to eliminate duplicates Z: 10 8.511 1.717 0.796 0.615 0.778 0.556 CA 1.062 10 residues pruned to eliminate duplicates Z: 17 10.445 1.710 0.855 0.429 0.812 0.438 CA 1.091 17 residues pruned to eliminate duplicates Z: 6 3.561 1.553 0.603 0.426 0.800 0.600 CB 0.864 Z: 6 2.572 1.292 0.415 0.230 0.800 0.400 N 1.077 Z: 6 3.185 1.682 0.574 0.353 1.000 0.600 CA 0.631 Z: 15 16.544 1.940 0.607 0.654 0.929 0.714 CA 1.324 15 residues pruned to eliminate duplicates Z: 27 19.824 1.968 0.722 0.507 0.923 0.654 CA 1.234 39 residues pruned to eliminate duplicates Z: 11 20.664 2.009 0.745 0.844 1.000 0.800 CA 1.387 11 residues pruned to eliminate duplicates Z: 23 18.254 2.084 0.610 0.539 0.909 0.500 CA 1.228 23 residues pruned to eliminate duplicates Z: 18 16.682 2.095 0.595 0.591 0.941 0.765 CA 1.180 18 residues pruned to eliminate duplicates Z: 23 19.996 2.051 0.685 0.511 0.955 0.545 CA 1.278 23 residues pruned to eliminate duplicates Z: 22 16.968 2.120 0.638 0.564 0.762 0.524 CA 1.315 22 residues pruned to eliminate duplicates Z: 18 15.045 2.056 0.647 0.548 0.882 0.647 CA 1.165 18 residues pruned to eliminate duplicates Z: 19 21.503 2.059 0.681 0.710 0.944 0.611 CA 1.281 19 residues pruned to eliminate duplicates Z: 28 17.914 1.981 0.445 0.608 0.963 0.667 CA 1.129 28 residues pruned to eliminate duplicates Z: 21 17.636 2.067 0.554 0.602 0.950 0.700 CA 1.172 21 residues pruned to eliminate duplicates Z: 27 23.201 2.051 0.606 0.557 0.962 0.462 CA 1.359 27 residues pruned to eliminate duplicates Z: 12 17.227 1.982 0.558 0.682 1.000 0.545 CA 1.424 12 residues pruned to eliminate duplicates Z: 14 10.569 1.862 0.543 0.503 0.846 0.308 CA 1.202 10 residues pruned to eliminate duplicates Z: 10 18.673 2.030 0.755 0.897 1.000 0.556 CA 1.250 10 residues pruned to eliminate duplicates Z: 16 12.147 1.724 0.589 0.613 0.867 0.467 CB 1.187 16 residues pruned to eliminate duplicates Z: 12 17.539 1.924 0.639 0.770 1.000 0.455 CA 1.321 12 residues pruned to eliminate duplicates Z: 16 13.800 1.773 0.839 0.555 0.867 0.400 CB 1.195 16 residues pruned to eliminate duplicates Z: 13 14.699 1.846 0.740 0.753 0.833 0.667 CA 1.265 13 residues pruned to eliminate duplicates Z: 13 14.287 1.820 0.622 0.685 0.917 0.583 CA 1.286 13 residues pruned to eliminate duplicates Z: 20 20.308 2.046 0.492 0.554 1.000 0.474 CB 1.448 21 residues pruned to eliminate duplicates Z: 6 4.574 1.637 0.235 0.424 1.000 0.800 CA 1.095 6 residues pruned to eliminate duplicates Z: 23 11.663 1.959 0.216 0.447 0.818 0.500 CB 1.347 23 residues pruned to eliminate duplicates Z: 9 6.649 1.969 0.250 0.376 0.875 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 21 17.843 2.050 0.440 0.517 0.950 0.600 CB 1.398 21 residues pruned to eliminate duplicates Z: 7 2.695 1.645 0.349 0.476 1.000 0.667 CB 0.508 7 residues pruned to eliminate duplicates Z: 20 16.101 2.004 0.365 0.449 0.947 0.474 CB 1.502 20 residues pruned to eliminate duplicates Z: 13 11.521 1.944 0.406 0.464 0.917 0.500 N 1.377 13 residues pruned to eliminate duplicates Z: 15 9.670 1.767 0.361 0.507 0.857 0.571 N 1.244 15 residues pruned to eliminate duplicates Z: 22 14.884 1.944 0.242 0.472 1.000 0.524 CB 1.383 22 residues pruned to eliminate duplicates Z: 25 18.552 2.020 0.280 0.622 0.875 0.708 CA 1.492 25 residues pruned to eliminate duplicates Z: 23 12.608 1.965 0.371 0.426 0.818 0.500 CB 1.317 21 residues pruned to eliminate duplicates Z: 15 21.554 1.902 0.777 0.828 1.000 0.643 CB 1.284 15 residues pruned to eliminate duplicates Z: 26 26.654 2.006 0.707 0.639 1.000 0.520 CB 1.367 29 residues pruned to eliminate duplicates Z: 17 17.896 1.809 0.630 0.789 1.000 0.438 CB 1.177 17 residues pruned to eliminate duplicates Z: 23 20.134 1.878 0.633 0.630 1.000 0.500 CB 1.239 23 residues pruned to eliminate duplicates Z: 23 19.014 1.971 0.523 0.541 0.955 0.500 CB 1.359 23 residues pruned to eliminate duplicates Z: 29 21.653 1.978 0.479 0.551 1.000 0.393 CB 1.331 31 residues pruned to eliminate duplicates Z: 15 20.572 1.856 0.683 0.913 1.000 0.500 CA 1.246 15 residues pruned to eliminate duplicates Z: 16 14.361 1.874 0.597 0.571 1.000 0.533 CB 1.156 16 residues pruned to eliminate duplicates Z: 28 23.778 2.021 0.634 0.592 0.926 0.519 CB 1.371 28 residues pruned to eliminate duplicates Z: 17 10.283 1.919 0.560 0.378 0.875 0.250 CB 1.117 17 residues pruned to eliminate duplicates Z: 31 24.750 1.963 0.663 0.613 0.967 0.500 CB 1.286 28 residues pruned to eliminate duplicates Z: 27 20.153 1.900 0.400 0.763 1.000 0.577 CB 1.176 27 residues pruned to eliminate duplicates Z: 25 24.114 2.037 0.463 0.687 0.958 0.500 CB 1.452 25 residues pruned to eliminate duplicates Z: 25 24.933 2.025 0.667 0.583 1.000 0.542 CB 1.393 25 residues pruned to eliminate duplicates Z: 33 23.482 1.963 0.634 0.572 0.938 0.688 CB 1.287 33 residues pruned to eliminate duplicates Z: 29 20.066 2.012 0.375 0.615 0.929 0.607 CB 1.324 29 residues pruned to eliminate duplicates Z: 21 13.341 1.906 0.404 0.561 0.900 0.600 CA 1.167 21 residues pruned to eliminate duplicates Z: 19 13.960 1.905 0.421 0.459 1.000 0.667 CB 1.267 19 residues pruned to eliminate duplicates Z: 16 9.320 1.886 0.329 0.494 0.800 0.533 CB 1.207 16 residues pruned to eliminate duplicates Z: 32 22.743 1.964 0.514 0.601 0.935 0.484 CB 1.334 32 residues pruned to eliminate duplicates Z: 42 20.434 1.962 0.490 0.543 0.854 0.463 CB 1.226 42 residues pruned to eliminate duplicates Z: 23 15.770 1.886 0.713 0.572 0.773 0.591 CB 1.256 23 residues pruned to eliminate duplicates Z: 36 23.275 1.953 0.511 0.700 0.914 0.686 CB 1.215 38 residues pruned to eliminate duplicates Z: 21 23.462 1.914 0.595 0.810 1.000 0.800 CA 1.312 21 residues pruned to eliminate duplicates Z: 14 15.489 2.011 0.641 0.693 0.846 0.692 CA 1.289 14 residues pruned to eliminate duplicates Z: 11 13.093 1.885 0.736 0.631 1.000 0.700 CA 1.119 11 residues pruned to eliminate duplicates Z: 15 19.328 2.017 0.514 0.788 0.929 0.786 CA 1.414 15 residues pruned to eliminate duplicates Z: 12 11.059 1.954 0.497 0.514 0.818 0.455 CA 1.374 12 residues pruned to eliminate duplicates Z: 11 15.944 2.080 0.225 0.868 1.000 0.800 CB 1.447 11 residues pruned to eliminate duplicates Z: 13 13.053 2.081 0.387 0.798 0.833 0.583 CB 1.207 13 residues pruned to eliminate duplicates Z: 14 21.799 2.134 0.648 0.768 0.846 0.769 CB 1.602 14 residues pruned to eliminate duplicates Z: 10 17.462 2.251 0.438 0.807 0.889 0.889 CA 1.549 10 residues pruned to eliminate duplicates Z: 15 18.823 2.101 0.441 0.861 0.929 0.857 CA 1.315 15 residues pruned to eliminate duplicates Z: 14 27.500 2.063 0.996 0.793 1.000 0.769 CB 1.432 14 residues pruned to eliminate duplicates Z: 13 16.139 2.029 0.780 0.683 1.000 0.583 CB 1.090 13 residues pruned to eliminate duplicates Z: 22 18.152 2.101 0.525 0.676 0.905 0.476 CB 1.162 22 residues pruned to eliminate duplicates Z: 12 14.156 2.057 0.709 0.657 0.909 0.364 CB 1.154 12 residues pruned to eliminate duplicates Z: 10 9.264 1.745 1.266 0.569 0.889 0.778 CB 0.822 10 residues pruned to eliminate duplicates Z: 9 9.941 1.893 0.755 0.491 1.000 0.375 CB 1.068 9 residues pruned to eliminate duplicates Z: 26 20.832 1.974 0.543 0.783 0.840 0.560 CB 1.269 26 residues pruned to eliminate duplicates Z: 32 29.626 1.963 0.860 0.782 0.968 0.774 CA 1.174 32 residues pruned to eliminate duplicates Z: 16 17.342 1.975 0.520 0.740 0.867 0.733 CA 1.387 16 residues pruned to eliminate duplicates Z: 24 28.439 2.050 0.758 0.833 0.957 0.739 CA 1.290 24 residues pruned to eliminate duplicates Z: 24 24.469 1.980 0.675 0.872 0.957 0.739 CA 1.173 24 residues pruned to eliminate duplicates Z: 14 15.646 2.033 0.667 0.698 0.923 0.308 CA 1.158 14 residues pruned to eliminate duplicates Z: 16 16.516 1.907 0.627 0.720 1.000 0.600 CA 1.127 16 residues pruned to eliminate duplicates Z: 16 19.937 1.986 0.836 0.666 0.933 0.533 CA 1.297 16 residues pruned to eliminate duplicates Z: 24 18.032 1.954 0.513 0.700 0.826 0.478 CA 1.282 24 residues pruned to eliminate duplicates Z: 24 21.856 1.995 0.731 0.665 0.826 0.478 CA 1.372 24 residues pruned to eliminate duplicates Z: 14 15.412 1.968 0.727 0.705 0.923 0.538 CA 1.131 14 residues pruned to eliminate duplicates Z: 28 28.255 1.981 0.872 0.833 0.889 0.630 CB 1.238 28 residues pruned to eliminate duplicates Z: 28 37.137 2.061 1.092 0.854 0.963 0.630 CA 1.272 28 residues pruned to eliminate duplicates Z: 22 27.936 1.960 0.859 0.874 1.000 0.571 CA 1.218 22 residues pruned to eliminate duplicates Z: 20 28.432 2.040 1.034 0.859 0.842 0.474 CA 1.373 20 residues pruned to eliminate duplicates Z: 22 30.464 2.044 1.021 0.865 0.905 0.524 CA 1.304 22 residues pruned to eliminate duplicates Z: 21 31.374 2.090 1.082 0.848 0.900 0.500 CA 1.329 21 residues pruned to eliminate duplicates Z: 12 18.282 1.983 0.923 0.785 1.000 0.727 CA 1.126 11 residues pruned to eliminate duplicates Z: 16 39.452 2.134 1.481 0.922 1.000 0.400 CA 1.353 17 residues pruned to eliminate duplicates Z: 12 24.894 1.946 1.115 0.843 1.000 0.364 CA 1.359 12 residues pruned to eliminate duplicates Z: 20 42.752 2.140 1.330 0.907 0.947 0.474 CA 1.476 20 residues pruned to eliminate duplicates Z: 12 16.503 2.040 1.286 0.754 0.636 0.364 CA 1.337 12 residues pruned to eliminate duplicates Z: 27 32.495 2.045 1.041 0.739 0.923 0.462 CB 1.335 27 residues pruned to eliminate duplicates Z: 7 5.937 1.951 0.588 0.367 0.667 0.500 N 1.353 7 residues pruned to eliminate duplicates Z: 10 16.534 2.050 0.539 0.791 1.000 0.667 CA 1.353 9 residues pruned to eliminate duplicates Z: 10 13.969 1.968 0.592 0.835 1.000 0.556 CA 1.114 10 residues pruned to eliminate duplicates Z: 15 14.394 1.942 0.514 0.579 1.000 0.429 CA 1.213 15 residues pruned to eliminate duplicates Z: 15 12.046 1.931 0.345 0.593 1.000 0.357 CA 1.134 10 residues pruned to eliminate duplicates Z: 11 14.909 2.103 0.620 0.703 1.000 0.600 CB 1.151 11 residues pruned to eliminate duplicates Z: 14 10.910 1.945 0.374 0.613 1.000 0.692 CA 1.017 14 residues pruned to eliminate duplicates Z: 16 10.265 1.861 0.310 0.589 1.000 0.533 CA 0.999 16 residues pruned to eliminate duplicates Z: 15 10.887 1.910 0.415 0.643 0.857 0.643 CA 1.098 15 residues pruned to eliminate duplicates Z: 15 10.553 1.859 0.486 0.558 0.929 0.571 CA 1.039 15 residues pruned to eliminate duplicates Z: 15 10.371 1.935 0.392 0.621 0.857 0.571 CA 1.070 15 residues pruned to eliminate duplicates Z: 17 10.354 1.814 0.422 0.599 0.875 0.562 CA 1.043 17 residues pruned to eliminate duplicates Z: 15 13.586 1.774 0.605 0.689 0.857 0.643 CB 1.251 15 residues pruned to eliminate duplicates Z: 20 13.867 1.760 0.519 0.674 0.842 0.474 CB 1.204 20 residues pruned to eliminate duplicates Z: 13 19.973 1.942 0.577 0.886 1.000 0.667 CA 1.359 13 residues pruned to eliminate duplicates Z: 12 17.916 1.798 0.883 0.851 0.909 0.636 CA 1.299 12 residues pruned to eliminate duplicates Z: 15 11.552 1.727 0.732 0.592 0.786 0.429 CA 1.203 15 residues pruned to eliminate duplicates Z: 12 16.534 1.738 0.939 0.767 1.000 0.727 CA 1.168 13 residues pruned to eliminate duplicates Z: 14 19.808 1.952 0.822 0.878 0.846 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 13 18.057 1.967 0.599 0.829 0.917 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 14 21.242 1.908 0.919 0.842 0.923 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 15 20.544 1.880 0.813 0.854 0.929 0.500 CB 1.282 15 residues pruned to eliminate duplicates Z: 14 20.939 1.915 0.823 0.860 1.000 0.692 CA 1.223 14 residues pruned to eliminate duplicates Z: 16 14.651 1.820 0.633 0.775 0.867 0.600 CB 1.152 16 residues pruned to eliminate duplicates Z: 22 21.681 1.796 0.725 0.760 0.857 0.619 CB 1.414 21 residues pruned to eliminate duplicates Z: 21 20.857 1.742 0.668 0.823 0.950 0.600 CA 1.277 23 residues pruned to eliminate duplicates Z: 21 25.628 1.750 0.920 0.848 1.000 0.600 CB 1.265 20 residues pruned to eliminate duplicates Z: 21 18.470 1.685 0.659 0.843 0.900 0.700 CB 1.223 21 residues pruned to eliminate duplicates Z: 20 14.696 1.742 0.609 0.588 0.895 0.474 CA 1.235 20 residues pruned to eliminate duplicates Z: 19 18.556 1.735 0.655 0.714 1.000 0.444 CA 1.255 19 residues pruned to eliminate duplicates Z: 16 13.507 1.868 0.643 0.457 0.867 0.533 CB 1.371 12 residues pruned to eliminate duplicates Z: 9 9.201 1.824 0.168 0.678 1.000 0.750 N 1.296 9 residues pruned to eliminate duplicates Z: 11 8.985 1.935 0.212 0.452 0.900 0.400 CB 1.414 11 residues pruned to eliminate duplicates Z: 12 7.392 1.808 0.281 0.471 0.818 0.545 N 1.211 12 residues pruned to eliminate duplicates Z: 12 8.829 1.802 0.392 0.454 0.909 0.636 N 1.223 12 residues pruned to eliminate duplicates Z: 12 6.652 1.779 0.212 0.440 0.818 0.545 N 1.210 12 residues pruned to eliminate duplicates Z: 16 10.733 1.772 0.222 0.515 0.933 0.533 N 1.351 15 residues pruned to eliminate duplicates Z: 8 7.108 1.862 0.385 0.640 1.000 0.571 N 0.914 8 residues pruned to eliminate duplicates Z: 17 8.330 1.641 0.399 0.402 0.812 0.375 N 1.238 23 residues pruned to eliminate duplicates Z: 7 5.988 1.494 0.663 0.471 1.000 0.500 N 1.013 7 residues pruned to eliminate duplicates Z: 18 20.861 2.204 0.573 0.622 0.882 0.588 CB 1.473 18 residues pruned to eliminate duplicates Z: 19 20.104 2.174 0.508 0.556 0.889 0.500 CB 1.539 19 residues pruned to eliminate duplicates Z: 17 22.651 2.265 0.527 0.640 0.938 0.500 CB 1.533 17 residues pruned to eliminate duplicates Z: 18 18.709 2.224 0.486 0.529 0.882 0.471 CB 1.512 18 residues pruned to eliminate duplicates Z: 28 23.600 2.035 0.527 0.609 0.963 0.630 CB 1.368 27 residues pruned to eliminate duplicates Z: 12 19.468 1.998 0.834 0.848 0.909 0.727 CB 1.307 12 residues pruned to eliminate duplicates Z: 18 17.590 2.226 0.472 0.505 0.941 0.647 CB 1.376 18 residues pruned to eliminate duplicates Z: 29 22.541 2.021 0.575 0.574 0.929 0.429 CB 1.341 30 residues pruned to eliminate duplicates Z: 21 25.998 1.920 0.895 0.725 0.950 0.750 CB 1.372 20 residues pruned to eliminate duplicates Z: 17 26.632 2.049 0.894 0.838 0.938 0.625 CB 1.368 17 residues pruned to eliminate duplicates Z: 26 19.807 1.944 0.511 0.554 0.880 0.480 CB 1.453 26 residues pruned to eliminate duplicates Z: 23 15.660 1.923 0.528 0.489 0.909 0.455 CB 1.263 23 residues pruned to eliminate duplicates Z: 28 24.003 2.056 0.721 0.573 0.889 0.556 CB 1.369 28 residues pruned to eliminate duplicates Z: 25 29.291 2.121 0.697 0.680 1.000 0.500 CB 1.407 25 residues pruned to eliminate duplicates Z: 20 23.296 1.975 0.630 0.704 1.000 0.632 CB 1.379 20 residues pruned to eliminate duplicates Z: 26 15.067 1.926 0.430 0.487 0.840 0.440 CB 1.320 26 residues pruned to eliminate duplicates Z: 28 26.291 2.046 0.714 0.601 0.963 0.556 CB 1.360 28 residues pruned to eliminate duplicates Z: 28 24.469 2.088 0.451 0.581 0.963 0.630 CB 1.492 28 residues pruned to eliminate duplicates Z: 6 4.919 1.536 0.535 0.465 1.000 0.200 N 0.967 4 residues pruned to eliminate duplicates Z: 6 4.441 1.592 0.389 0.404 0.800 0.400 CA 1.242 3 residues pruned to eliminate duplicates Z: 7 8.920 1.553 0.531 0.808 1.000 0.667 CA 1.171 7 residues pruned to eliminate duplicates Z: 8 4.371 1.370 0.342 0.682 0.857 0.429 CA 0.887 8 residues pruned to eliminate duplicates Z: 10 6.463 1.352 0.480 0.625 0.889 0.333 CA 1.076 8 residues pruned to eliminate duplicates Z: 7 2.697 1.363 0.563 0.525 0.667 0.167 CA 0.756 7 residues pruned to eliminate duplicates Z: 7 2.310 1.526 0.257 0.577 0.500 0.333 N 0.913 7 residues pruned to eliminate duplicates Z: 8 4.177 1.609 0.438 0.395 0.714 0.286 CB 1.068 8 residues pruned to eliminate duplicates 7 1.943 1.243 0.429 0.203 0.833 0.333 CB 0.762 ? Z: 7 2.953 1.431 0.345 0.445 1.000 0.833 CB 0.663 Z: 6 2.770 1.683 0.069 0.289 1.000 0.800 N 0.872 6 residues pruned to eliminate duplicates Z: 7 5.139 2.066 0.633 0.194 0.667 0.500 CB 1.344 7 residues pruned to eliminate duplicates 308 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 47 D: 11 E: 12 F: 40 G: 81 H: 16 I: 21 J: 10 K: 7 L: 29 M: 11 N: 11 CC for partial structure against native data = 22.85 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.503, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2954 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 536 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 23.959 2.022 0.610 0.848 0.941 0.765 CA 1.407 B: 17 19.185 1.966 0.600 0.791 0.938 0.875 CB 1.260 17 residues pruned to eliminate duplicates C: 11 18.321 2.156 0.654 0.873 0.800 0.700 CA 1.478 D: 14 23.667 2.206 0.649 0.854 0.923 0.923 CB 1.444 14 residues pruned to eliminate duplicates E: 24 24.593 1.962 0.533 0.877 0.913 0.696 CB 1.356 11 residues pruned to eliminate duplicates F: 11 23.256 2.244 0.742 0.808 0.900 0.600 CB 1.598 11 residues pruned to eliminate duplicates G: 10 15.351 1.750 0.634 0.862 1.000 0.778 CA 1.315 H: 8 9.638 1.582 0.753 0.711 1.000 0.571 CB 1.085 I: 15 20.887 2.058 0.575 0.850 0.929 0.786 CA 1.373 15 residues pruned to eliminate duplicates J: 9 4.548 1.726 0.216 0.507 0.750 0.625 N 1.015 K: 12 22.935 2.073 0.899 0.828 0.909 0.909 CB 1.454 12 residues pruned to eliminate duplicates L: 9 6.591 1.666 0.475 0.543 0.750 0.750 N 1.212 9 residues pruned to eliminate duplicates M: 26 25.010 2.048 0.581 0.852 0.880 0.600 CA 1.298 12 residues pruned to eliminate duplicates N: 8 10.264 1.891 0.283 0.585 1.000 0.571 N 1.474 O: 7 10.859 1.962 0.295 0.870 1.000 1.000 CB 1.274 P: 15 23.746 1.975 0.848 0.844 0.857 0.571 CA 1.509 15 residues pruned to eliminate duplicates Q: 16 25.133 2.086 0.695 0.844 0.933 0.867 CB 1.463 16 residues pruned to eliminate duplicates R: 11 18.144 2.009 0.971 0.841 0.900 0.900 CA 1.201 4 residues pruned to eliminate duplicates S: 23 20.700 2.009 0.585 0.472 0.909 0.500 CB 1.568 19 residues pruned to eliminate duplicates T: 10 14.125 1.874 0.868 0.830 0.778 0.667 CA 1.300 U: 14 13.637 1.913 0.656 0.747 0.846 0.538 CB 1.132 V: 17 16.310 1.760 0.437 0.817 0.938 0.688 N 1.306 10 residues pruned to eliminate duplicates W: 9 11.547 1.999 0.282 0.891 0.875 0.500 CA 1.309 X: 7 3.284 1.610 -0.262 0.406 1.000 0.667 CB 1.247 Y: 7 4.846 1.566 0.323 0.340 1.000 0.333 N 1.138 2 residues pruned to eliminate duplicates Z: 17 14.727 2.097 0.389 0.607 0.875 0.562 CA 1.305 9 residues pruned to eliminate duplicates Z: 35 37.255 2.068 0.782 0.853 0.941 0.676 CA 1.362 34 residues pruned to eliminate duplicates Z: 10 10.270 2.002 0.570 0.666 0.889 0.556 CB 1.050 Z: 15 13.423 1.728 0.435 0.865 1.000 0.786 CA 1.060 Z: 9 9.432 1.841 0.420 0.706 0.875 0.875 N 1.209 9 residues pruned to eliminate duplicates Z: 11 7.553 2.078 0.352 0.230 1.000 0.400 CB 1.164 Z: 36 31.415 2.014 0.674 0.836 0.943 0.571 CA 1.249 36 residues pruned to eliminate duplicates Z: 13 16.872 1.943 0.679 0.781 0.917 0.583 CB 1.271 15 residues pruned to eliminate duplicates Z: 33 38.980 2.076 0.921 0.863 0.906 0.625 CB 1.398 34 residues pruned to eliminate duplicates Z: 32 9.237 1.720 0.559 0.238 0.710 0.387 CB 1.183 10 residues pruned to eliminate duplicates Z: 18 24.143 2.193 0.589 0.551 1.000 0.706 CA 1.600 31 residues pruned to eliminate duplicates Z: 10 7.740 1.672 0.428 0.639 0.778 0.444 CA 1.219 11 residues pruned to eliminate duplicates Z: 14 20.737 2.026 0.579 0.870 0.923 0.769 CB 1.422 14 residues pruned to eliminate duplicates Z: 22 17.389 1.921 0.348 0.501 1.000 0.476 CB 1.464 9 residues pruned to eliminate duplicates Z: 16 22.614 2.132 0.460 0.828 1.000 0.733 CB 1.413 16 residues pruned to eliminate duplicates Z: 22 26.311 1.987 0.472 0.906 0.952 0.810 CB 1.466 22 residues pruned to eliminate duplicates Z: 13 9.410 1.767 0.570 0.517 0.833 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 20 24.609 1.761 0.677 0.883 1.000 0.632 N 1.382 15 residues pruned to eliminate duplicates Z: 19 11.080 1.940 0.371 0.307 0.833 0.500 CB 1.461 15 residues pruned to eliminate duplicates Z: 8 4.746 1.827 0.123 0.513 0.857 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 10 7.311 1.807 -0.007 0.908 1.000 0.889 CA 0.965 10 residues pruned to eliminate duplicates Z: 18 21.785 2.012 0.383 0.870 1.000 0.824 CB 1.386 18 residues pruned to eliminate duplicates Z: 14 10.428 1.863 0.435 0.488 0.923 0.692 CB 1.186 Z: 14 14.536 1.857 0.631 0.817 0.923 0.692 CB 1.095 14 residues pruned to eliminate duplicates Z: 7 4.074 1.814 -0.051 0.542 0.833 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 10 7.796 1.858 0.178 0.655 1.000 0.778 CB 1.028 Z: 10 12.259 1.965 0.295 0.862 1.000 0.556 CA 1.179 Z: 10 4.736 1.534 0.123 0.484 0.889 0.556 CB 1.047 Z: 9 13.099 1.988 0.256 0.869 1.000 0.875 CA 1.356 9 residues pruned to eliminate duplicates Z: 16 34.621 2.093 1.197 0.920 1.000 0.667 CA 1.368 16 residues pruned to eliminate duplicates Z: 11 10.371 2.156 0.348 0.376 1.000 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 15 17.964 1.922 0.474 0.822 1.000 0.786 CB 1.283 15 residues pruned to eliminate duplicates Z: 8 6.648 1.960 0.510 0.463 0.857 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 10.472 1.803 0.252 0.680 1.000 0.875 N 1.389 6 1.439 1.711 -0.176 0.541 0.800 0.800 CB 0.548 ? Z: 22 23.338 1.858 0.413 0.929 1.000 1.000 CB 1.357 22 residues pruned to eliminate duplicates Z: 15 13.647 1.935 0.445 0.781 1.000 0.643 CB 1.019 15 residues pruned to eliminate duplicates Z: 9 14.290 1.995 0.627 0.831 1.000 0.875 CA 1.170 Z: 15 7.881 2.002 0.241 0.340 0.857 0.571 CB 1.177 15 residues pruned to eliminate duplicates Z: 11 7.101 2.040 0.322 0.422 0.900 0.700 CB 1.004 11 residues pruned to eliminate duplicates Z: 11 20.303 1.896 0.753 0.877 1.000 0.600 CA 1.403 12 residues pruned to eliminate duplicates Z: 13 15.081 1.919 0.327 0.781 0.917 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 7 4.313 1.541 0.318 0.402 0.833 0.333 O 1.154 Z: 20 12.226 1.986 0.375 0.260 0.947 0.526 CB 1.427 19 residues pruned to eliminate duplicates Z: 14 16.673 1.865 0.994 0.759 0.846 0.462 CA 1.167 14 residues pruned to eliminate duplicates Z: 11 7.656 1.835 0.394 0.606 0.900 0.600 CB 0.951 Z: 9 8.419 1.943 -0.084 0.778 1.000 0.875 CB 1.310 9 residues pruned to eliminate duplicates Z: 13 18.911 1.889 0.827 0.861 0.917 0.667 CA 1.268 11 residues pruned to eliminate duplicates Z: 17 26.662 2.072 0.501 0.899 1.000 0.875 CA 1.532 17 residues pruned to eliminate duplicates Z: 22 27.464 2.090 0.735 0.879 0.952 0.667 CB 1.259 22 residues pruned to eliminate duplicates Z: 12 15.708 2.035 0.739 0.795 0.727 0.455 CB 1.420 12 residues pruned to eliminate duplicates Z: 15 14.113 1.862 0.454 0.815 1.000 0.786 CB 1.060 14 residues pruned to eliminate duplicates Z: 10 14.479 2.015 0.410 0.775 0.889 0.556 CA 1.498 10 residues pruned to eliminate duplicates Z: 27 22.895 1.999 0.510 0.640 0.923 0.577 CA 1.414 28 residues pruned to eliminate duplicates Z: 13 13.903 1.801 0.488 0.791 0.917 0.583 CA 1.266 13 residues pruned to eliminate duplicates Z: 20 15.805 1.979 0.708 0.360 0.737 0.526 N 1.693 20 residues pruned to eliminate duplicates Z: 15 15.327 1.738 0.531 0.770 1.000 0.500 CA 1.212 15 residues pruned to eliminate duplicates Z: 8 9.257 1.744 0.965 0.880 1.000 0.857 CB 0.739 8 residues pruned to eliminate duplicates Z: 13 11.699 1.858 0.423 0.750 0.750 0.583 CA 1.361 13 residues pruned to eliminate duplicates Z: 23 16.823 2.040 0.339 0.525 0.909 0.636 CB 1.410 18 residues pruned to eliminate duplicates Z: 19 26.617 2.211 0.647 0.600 0.889 0.667 CB 1.761 19 residues pruned to eliminate duplicates Z: 11 16.384 1.870 0.496 0.880 1.000 0.700 CB 1.343 10 residues pruned to eliminate duplicates Z: 25 21.087 2.021 0.548 0.837 0.875 0.708 CA 1.176 25 residues pruned to eliminate duplicates Z: 10 10.971 1.924 0.901 0.727 0.889 0.667 CB 0.917 10 residues pruned to eliminate duplicates Z: 16 13.554 1.972 0.487 0.467 0.867 0.533 CB 1.425 44 residues pruned to eliminate duplicates Z: 6 10.679 1.664 0.528 0.799 1.000 1.000 CB 1.446 5 residues pruned to eliminate duplicates Z: 19 17.463 2.075 0.462 0.637 0.889 0.611 CA 1.342 19 residues pruned to eliminate duplicates Z: 10 28.173 2.137 1.093 0.795 0.889 0.667 N 1.824 10 residues pruned to eliminate duplicates Z: 10 9.251 1.776 0.333 0.831 1.000 1.000 CB 0.979 7 residues pruned to eliminate duplicates Z: 14 6.433 1.864 -0.060 0.433 0.923 0.538 CB 1.181 14 residues pruned to eliminate duplicates Z: 25 14.876 1.884 0.485 0.342 0.917 0.542 CB 1.407 3 residues pruned to eliminate duplicates Z: 10 12.580 1.976 0.662 0.816 1.000 0.778 CA 0.970 10 residues pruned to eliminate duplicates Z: 17 23.950 1.966 0.813 0.890 1.000 0.562 CA 1.208 17 residues pruned to eliminate duplicates Z: 12 26.054 2.042 0.968 0.857 1.000 0.545 CA 1.440 12 residues pruned to eliminate duplicates Z: 16 22.707 1.815 0.923 0.857 0.933 0.467 N 1.327 16 residues pruned to eliminate duplicates Z: 30 14.179 1.905 0.381 0.402 0.931 0.448 CB 1.192 30 residues pruned to eliminate duplicates Z: 11 19.139 1.915 0.765 0.913 1.000 0.700 CA 1.268 11 residues pruned to eliminate duplicates Z: 6 3.181 1.460 0.266 0.455 0.800 0.400 CA 1.007 Z: 9 11.773 1.680 0.786 0.784 0.875 0.250 CB 1.235 Z: 11 10.365 1.802 0.151 0.717 0.900 0.600 CB 1.442 10 residues pruned to eliminate duplicates Z: 7 3.246 1.674 0.344 0.649 1.000 0.833 CB 0.513 Z: 13 6.618 1.709 0.560 0.199 0.833 0.333 CB 1.230 13 residues pruned to eliminate duplicates Z: 8 7.144 1.786 0.043 0.772 1.000 0.571 CB 1.139 7 residues pruned to eliminate duplicates Z: 15 19.671 1.932 0.596 0.852 0.929 0.714 CB 1.358 15 residues pruned to eliminate duplicates Z: 11 8.696 1.663 0.167 0.699 1.000 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 13 9.524 1.940 0.100 0.521 1.000 0.583 CB 1.261 13 residues pruned to eliminate duplicates Z: 41 17.144 1.916 0.357 0.396 0.850 0.600 CB 1.370 41 residues pruned to eliminate duplicates 6 0.903 1.248 0.396 0.298 0.400 0.400 CB 0.726 ? Z: 6 2.599 1.641 0.046 0.586 0.800 0.400 CB 0.779 Z: 10 14.077 2.062 0.507 0.789 1.000 0.556 CA 1.171 9 residues pruned to eliminate duplicates Z: 31 25.932 1.958 0.843 0.842 0.833 0.567 CA 1.173 31 residues pruned to eliminate duplicates Z: 11 12.196 1.864 0.676 0.490 0.900 0.700 CA 1.386 8 residues pruned to eliminate duplicates 6 0.102 1.045 -0.023 0.663 0.600 0.400 CB 0.064 ? Z: 20 13.871 1.776 0.326 0.852 0.947 0.789 CA 1.055 20 residues pruned to eliminate duplicates Z: 9 6.785 1.622 0.319 0.615 0.875 0.500 CB 1.149 6 1.000 1.286 0.166 0.807 0.600 0.200 CB 0.380 ? Z: 9 12.181 1.866 0.275 0.893 1.000 0.750 CA 1.300 9 residues pruned to eliminate duplicates Z: 17 11.964 1.918 0.349 0.516 0.938 0.500 CB 1.214 17 residues pruned to eliminate duplicates Z: 6 3.023 1.662 0.390 0.277 0.800 0.400 CB 0.942 Z: 12 13.807 1.844 0.672 0.890 0.909 0.818 CA 1.068 12 residues pruned to eliminate duplicates Z: 7 4.832 1.738 0.317 0.694 0.833 0.500 CA 0.867 7 residues pruned to eliminate duplicates Z: 17 22.691 1.889 0.756 0.810 0.938 0.562 CA 1.393 17 residues pruned to eliminate duplicates Z: 21 17.101 1.968 0.485 0.833 0.850 0.500 CA 1.155 21 residues pruned to eliminate duplicates Z: 8 10.787 2.109 0.075 0.876 1.000 0.857 CA 1.307 8 residues pruned to eliminate duplicates Z: 6 4.755 1.715 0.271 0.581 0.800 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 10 12.899 1.971 0.384 0.846 1.000 0.889 CA 1.172 10 residues pruned to eliminate duplicates Z: 11 10.210 1.826 0.179 0.870 0.900 0.800 CA 1.216 10 residues pruned to eliminate duplicates Z: 6 4.965 1.715 0.173 0.561 0.800 0.800 N 1.301 Z: 7 6.206 1.606 -0.019 0.856 1.000 0.667 CA 1.186 7 residues pruned to eliminate duplicates Z: 9 5.357 1.705 -0.225 0.797 1.000 0.750 CB 1.105 10 residues pruned to eliminate duplicates Z: 6 7.026 2.017 0.433 0.795 1.000 0.600 CA 0.839 6 residues pruned to eliminate duplicates Z: 11 11.484 1.891 0.478 0.842 0.900 0.800 CA 1.076 10 residues pruned to eliminate duplicates 8 1.906 1.414 0.435 0.207 0.714 0.429 CB 0.703 ? Z: 27 28.468 2.140 0.580 0.623 0.962 0.538 CB 1.528 27 residues pruned to eliminate duplicates Z: 7 2.763 1.672 0.531 0.259 0.667 0.333 CB 0.872 Z: 9 6.954 1.738 0.453 0.700 0.750 0.625 CA 1.082 9 residues pruned to eliminate duplicates Z: 10 18.845 2.025 0.744 0.900 1.000 0.556 CA 1.270 10 residues pruned to eliminate duplicates Z: 10 8.427 1.690 1.086 0.721 0.667 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 11 12.828 1.868 0.560 0.890 1.000 0.900 CB 1.002 11 residues pruned to eliminate duplicates Z: 15 15.555 1.779 0.804 0.880 0.857 0.714 CA 1.095 15 residues pruned to eliminate duplicates Z: 12 6.309 1.746 0.300 0.503 0.818 0.455 CB 1.021 12 residues pruned to eliminate duplicates Z: 8 6.435 1.485 0.470 0.695 0.857 0.429 N 1.088 8 residues pruned to eliminate duplicates Z: 12 10.306 1.661 0.259 0.791 1.000 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 16 18.196 1.856 0.520 0.911 1.000 0.933 CA 1.181 16 residues pruned to eliminate duplicates Z: 7 4.211 1.591 0.108 0.717 1.000 0.667 CB 0.801 Z: 10 3.828 1.487 0.097 0.403 0.889 0.556 CA 0.974 Z: 6 3.265 1.648 0.555 0.284 0.800 0.800 CA 0.908 Z: 6 6.611 1.773 0.480 0.673 1.000 0.600 N 0.960 6 residues pruned to eliminate duplicates Z: 16 19.472 1.855 0.557 0.863 1.000 0.667 CA 1.277 16 residues pruned to eliminate duplicates Z: 7 6.654 1.847 0.424 0.529 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 6 6.677 1.646 0.679 0.714 0.800 0.400 CA 1.113 6 residues pruned to eliminate duplicates Z: 10 15.490 1.960 0.595 0.897 1.000 1.000 CB 1.182 10 residues pruned to eliminate duplicates Z: 6 5.079 1.522 0.710 0.549 1.000 0.600 CB 0.832 Z: 10 10.779 1.829 0.286 0.679 1.000 0.667 CB 1.296 10 residues pruned to eliminate duplicates Z: 9 5.841 1.683 0.462 0.627 0.875 0.750 CB 0.851 6 1.596 1.125 -0.009 0.413 1.000 0.600 CA 0.702 ? Z: 10 8.681 1.838 0.338 0.585 0.889 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 10 13.489 1.892 0.659 0.856 0.889 0.556 N 1.188 10 residues pruned to eliminate duplicates Z: 20 11.102 1.963 0.323 0.318 0.789 0.579 CB 1.519 20 residues pruned to eliminate duplicates Z: 8 6.563 1.407 0.600 0.763 0.857 0.571 C 1.018 Z: 27 21.099 1.736 0.507 0.842 0.923 0.731 CB 1.276 27 residues pruned to eliminate duplicates Z: 16 8.130 1.801 0.337 0.407 0.800 0.533 CA 1.201 16 residues pruned to eliminate duplicates Z: 10 6.841 1.677 0.236 0.576 0.889 0.556 CB 1.151 Z: 8 3.858 1.559 0.181 0.311 1.000 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 11 4.121 1.666 -0.017 0.323 0.800 0.300 CA 1.209 Z: 14 9.223 1.856 0.246 0.487 0.923 0.462 CB 1.213 14 residues pruned to eliminate duplicates Z: 8 5.259 1.484 0.375 0.551 1.000 1.000 CB 0.927 Z: 18 15.482 1.876 0.369 0.849 0.941 0.588 CB 1.152 18 residues pruned to eliminate duplicates Z: 20 14.660 1.798 0.498 0.762 0.895 0.684 CB 1.106 20 residues pruned to eliminate duplicates Z: 6 4.882 1.414 0.225 0.796 1.000 1.000 O 0.972 Z: 34 32.759 2.091 0.567 0.862 1.000 0.788 CA 1.277 34 residues pruned to eliminate duplicates Z: 19 23.560 2.054 0.637 0.743 0.944 0.667 CA 1.407 19 residues pruned to eliminate duplicates Z: 10 15.360 1.994 0.391 0.882 1.000 0.667 CA 1.335 10 residues pruned to eliminate duplicates Z: 9 9.886 1.666 0.339 0.823 1.000 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 9.154 2.080 -0.037 0.874 1.000 0.857 CB 1.257 8 residues pruned to eliminate duplicates Z: 8 4.671 1.609 0.073 0.417 0.857 0.571 O 1.301 8 residues pruned to eliminate duplicates Z: 16 19.250 1.795 0.599 0.891 1.000 0.533 CA 1.244 16 residues pruned to eliminate duplicates Z: 6 3.255 1.763 0.091 0.656 0.600 0.600 N 1.092 6 residues pruned to eliminate duplicates 6 0.608 1.349 0.842 0.570 0.800 0.600 CB 0.128 ? Z: 8 3.478 1.418 0.479 0.339 0.857 0.571 CB 0.872 Z: 21 19.293 2.061 0.307 0.888 1.000 0.900 CA 1.154 21 residues pruned to eliminate duplicates Z: 9 3.350 1.597 0.275 0.248 0.750 0.375 N 1.037 9 residues pruned to eliminate duplicates Z: 8 5.727 1.652 0.570 0.745 1.000 0.857 CB 0.671 6 residues pruned to eliminate duplicates Z: 14 9.111 1.545 0.365 0.605 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 30 36.169 2.059 1.134 0.842 0.931 0.552 CA 1.223 30 residues pruned to eliminate duplicates Z: 11 6.668 1.708 0.392 0.474 0.800 0.500 CB 1.138 Z: 7 4.299 1.648 0.517 0.788 0.833 0.500 CB 0.654 7 residues pruned to eliminate duplicates Z: 20 14.503 2.013 0.194 0.435 1.000 0.526 CB 1.481 21 residues pruned to eliminate duplicates Z: 22 23.379 1.984 0.515 0.860 0.952 0.810 CA 1.310 22 residues pruned to eliminate duplicates Z: 24 18.341 2.016 0.524 0.589 0.870 0.609 CB 1.314 24 residues pruned to eliminate duplicates Z: 9 8.024 1.813 0.558 0.442 0.750 0.625 CB 1.422 9 residues pruned to eliminate duplicates 6 1.958 1.702 0.041 0.484 0.800 0.200 CB 0.628 ? Z: 6 4.110 1.720 0.525 0.478 1.000 0.600 CB 0.717 6 residues pruned to eliminate duplicates Z: 14 9.890 1.733 0.529 0.704 0.769 0.538 CA 1.117 14 residues pruned to eliminate duplicates Z: 11 4.398 1.481 0.045 0.312 0.900 0.600 CB 1.229 Z: 21 12.902 1.926 0.367 0.483 0.900 0.550 CB 1.238 21 residues pruned to eliminate duplicates Z: 19 17.481 1.992 0.602 0.582 0.944 0.722 CA 1.263 19 residues pruned to eliminate duplicates Z: 9 12.934 1.990 0.550 0.894 1.000 1.000 CB 1.063 20 residues pruned to eliminate duplicates Z: 13 18.181 1.859 0.914 0.779 0.917 0.417 CA 1.258 13 residues pruned to eliminate duplicates Z: 14 6.884 1.872 0.333 0.198 0.769 0.462 CB 1.425 14 residues pruned to eliminate duplicates Z: 11 10.147 1.935 0.328 0.829 1.000 0.600 CA 0.939 11 residues pruned to eliminate duplicates Z: 13 14.090 1.970 0.789 0.692 0.667 0.500 CB 1.452 13 residues pruned to eliminate duplicates Z: 7 4.305 1.474 0.424 0.285 0.833 0.667 C 1.280 Z: 17 13.700 2.031 0.465 0.374 0.812 0.500 CA 1.622 14 residues pruned to eliminate duplicates Z: 6 5.114 1.690 0.493 0.588 0.600 0.600 O 1.388 5 residues pruned to eliminate duplicates Z: 20 17.447 1.823 0.433 0.788 0.895 0.789 CB 1.330 20 residues pruned to eliminate duplicates Z: 7 3.232 1.563 0.735 0.326 0.667 0.333 CB 0.883 Z: 6 2.407 1.492 0.154 0.293 0.800 0.600 N 0.985 Z: 14 10.860 1.651 0.327 0.853 0.846 0.615 CB 1.201 14 residues pruned to eliminate duplicates Z: 14 12.855 2.050 0.373 0.446 0.846 0.692 CA 1.582 14 residues pruned to eliminate duplicates Z: 21 10.391 1.860 0.444 0.259 0.850 0.500 CB 1.340 21 residues pruned to eliminate duplicates Z: 9 3.348 1.438 0.646 0.394 0.625 0.500 CB 0.895 Z: 12 5.270 1.479 0.391 0.381 0.818 0.455 CB 1.071 6 residues pruned to eliminate duplicates 6 1.899 1.355 0.069 0.322 0.800 0.400 CB 0.891 ? Z: 7 2.624 1.584 -0.037 0.480 0.833 0.500 CB 0.860 6 residues pruned to eliminate duplicates Z: 6 4.509 1.551 -0.121 0.718 1.000 0.600 CB 1.214 Z: 8 6.823 2.009 0.013 0.470 0.857 0.286 N 1.523 8 residues pruned to eliminate duplicates Z: 29 17.815 1.933 0.400 0.518 0.893 0.714 CB 1.368 29 residues pruned to eliminate duplicates Z: 10 14.242 2.023 0.410 0.814 1.000 0.556 CA 1.267 10 residues pruned to eliminate duplicates Z: 42 35.096 1.982 0.870 0.857 0.854 0.585 CB 1.277 42 residues pruned to eliminate duplicates Z: 9 4.280 1.669 0.259 0.311 0.875 0.500 CA 1.015 9 residues pruned to eliminate duplicates Z: 10 2.311 1.467 0.094 0.373 0.889 0.333 CB 0.618 Z: 10 3.133 1.606 -0.142 0.571 1.000 0.444 CB 0.708 10 residues pruned to eliminate duplicates Z: 10 5.212 1.457 0.340 0.541 1.000 0.333 CB 0.854 Z: 6 2.052 1.525 0.055 0.436 0.600 0.600 CB 1.016 4 residues pruned to eliminate duplicates Z: 6 7.900 1.975 0.202 0.789 0.800 0.800 CA 1.443 6 residues pruned to eliminate duplicates Z: 6 3.290 1.536 0.187 0.297 1.000 0.600 N 1.012 Z: 14 4.644 1.353 0.780 0.270 0.692 0.462 O 1.004 6 residues pruned to eliminate duplicates Z: 12 17.172 1.928 0.755 0.841 1.000 0.818 CA 1.141 12 residues pruned to eliminate duplicates Z: 7 2.599 1.342 0.481 0.242 0.833 0.667 CB 0.863 Z: 11 4.575 1.477 0.336 0.386 0.900 0.500 CB 0.920 9 residues pruned to eliminate duplicates Z: 6 3.028 1.670 -0.198 0.869 0.800 0.800 CB 0.923 6 residues pruned to eliminate duplicates Z: 7 4.473 1.678 0.085 0.726 1.000 0.833 CB 0.819 Z: 7 4.914 1.625 0.664 0.868 0.833 0.500 N 0.651 8 residues pruned to eliminate duplicates Z: 6 4.220 1.619 0.565 0.543 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 9.566 1.860 0.298 0.602 0.889 0.333 CB 1.348 9 residues pruned to eliminate duplicates Z: 13 8.101 1.836 0.210 0.566 0.917 0.667 CA 1.078 Z: 24 21.525 1.824 0.475 0.835 1.000 0.609 CB 1.250 24 residues pruned to eliminate duplicates Z: 19 19.572 2.114 0.401 0.622 0.889 0.556 CB 1.561 19 residues pruned to eliminate duplicates Z: 11 12.180 1.902 0.308 0.581 0.900 0.500 N 1.592 11 residues pruned to eliminate duplicates Z: 7 2.423 1.285 0.539 0.375 0.833 0.500 CB 0.686 Z: 9 3.419 1.617 0.712 0.300 0.500 0.375 CA 1.092 9 residues pruned to eliminate duplicates Z: 6 3.526 1.259 0.380 0.761 1.000 0.800 C 0.719 Z: 6 3.616 2.021 0.407 0.614 0.600 0.400 CA 0.851 6 residues pruned to eliminate duplicates Z: 6 2.687 1.241 0.186 0.511 0.800 0.600 CA 1.010 Z: 8 17.183 2.080 0.911 0.872 1.000 0.857 CA 1.191 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.452 1.442 0.177 0.542 1.000 0.500 CB 1.090 Z: 7 8.275 1.723 0.700 0.499 1.000 0.667 CB 1.155 Z: 6 3.342 1.537 0.593 0.349 1.000 0.600 N 0.719 6 residues pruned to eliminate duplicates Z: 9 11.746 1.892 0.246 0.690 1.000 0.875 N 1.481 16 residues pruned to eliminate duplicates Z: 7 2.573 1.295 0.636 0.365 0.833 0.500 CB 0.688 7 residues pruned to eliminate duplicates Z: 20 14.362 1.937 0.468 0.534 0.947 0.526 CB 1.183 20 residues pruned to eliminate duplicates Z: 21 15.058 1.941 0.457 0.539 0.950 0.550 CB 1.206 21 residues pruned to eliminate duplicates Z: 20 13.003 1.909 0.480 0.500 0.947 0.474 CB 1.114 19 residues pruned to eliminate duplicates Z: 23 13.481 1.888 0.393 0.469 0.955 0.409 CB 1.182 22 residues pruned to eliminate duplicates Z: 22 12.726 1.880 0.500 0.497 0.905 0.571 CB 1.091 22 residues pruned to eliminate duplicates Z: 20 13.570 1.877 0.533 0.603 0.842 0.474 CB 1.165 21 residues pruned to eliminate duplicates Z: 8 6.899 1.805 0.545 0.628 0.857 0.286 CB 0.967 Z: 10 7.035 1.839 0.300 0.757 0.778 0.444 CB 1.003 18 residues pruned to eliminate duplicates Z: 23 8.044 1.828 0.325 0.268 0.864 0.409 CB 1.067 23 residues pruned to eliminate duplicates 8 1.983 1.686 0.190 0.211 0.571 0.429 CB 0.920 ? Z: 26 11.130 1.881 0.488 0.367 0.760 0.400 CB 1.206 26 residues pruned to eliminate duplicates Z: 31 16.095 1.875 0.506 0.507 0.900 0.533 CB 1.149 31 residues pruned to eliminate duplicates Z: 44 17.601 1.913 0.496 0.430 0.814 0.465 CB 1.239 44 residues pruned to eliminate duplicates Z: 21 6.292 1.800 0.294 0.163 0.800 0.300 CB 1.140 21 residues pruned to eliminate duplicates Z: 13 3.790 1.742 0.244 0.266 0.667 0.167 CB 0.989 13 residues pruned to eliminate duplicates Z: 19 9.183 1.836 0.339 0.286 0.889 0.333 CB 1.260 19 residues pruned to eliminate duplicates Z: 13 6.417 1.878 0.277 0.259 0.750 0.333 CB 1.357 13 residues pruned to eliminate duplicates Z: 17 9.578 1.925 0.399 0.269 0.750 0.500 N 1.543 17 residues pruned to eliminate duplicates Z: 16 10.694 2.100 0.313 0.326 0.733 0.467 CB 1.652 16 residues pruned to eliminate duplicates Z: 43 20.606 1.928 0.517 0.455 0.881 0.429 CB 1.292 43 residues pruned to eliminate duplicates Z: 24 10.679 1.921 0.441 0.315 0.739 0.435 CB 1.336 24 residues pruned to eliminate duplicates Z: 17 11.322 1.999 0.420 0.338 0.812 0.688 CB 1.466 17 residues pruned to eliminate duplicates Z: 19 10.017 1.980 0.472 0.292 0.722 0.500 CB 1.416 19 residues pruned to eliminate duplicates Z: 23 14.112 1.955 0.497 0.321 0.864 0.545 CB 1.450 23 residues pruned to eliminate duplicates Z: 23 14.584 1.965 0.408 0.298 0.909 0.500 CB 1.549 23 residues pruned to eliminate duplicates Z: 16 9.436 1.998 0.400 0.300 0.733 0.467 CB 1.485 16 residues pruned to eliminate duplicates Z: 7 6.839 1.944 0.551 0.539 0.833 0.333 CB 1.069 7 residues pruned to eliminate duplicates Z: 25 9.500 1.945 0.344 0.249 0.708 0.417 CB 1.397 25 residues pruned to eliminate duplicates Z: 23 10.065 1.854 0.428 0.237 0.773 0.364 CB 1.423 23 residues pruned to eliminate duplicates Z: 26 13.558 1.888 0.568 0.288 0.880 0.440 CB 1.322 23 residues pruned to eliminate duplicates Z: 6 3.793 1.658 0.714 0.386 0.600 0.200 CA 1.123 6 residues pruned to eliminate duplicates Z: 22 13.406 1.884 0.535 0.279 0.905 0.333 CB 1.436 22 residues pruned to eliminate duplicates Z: 9 10.367 1.779 0.661 0.632 0.875 0.750 N 1.252 9 residues pruned to eliminate duplicates Z: 7 3.426 1.452 0.214 0.325 0.833 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 8.412 1.652 0.559 0.492 1.000 0.833 CB 1.345 7 residues pruned to eliminate duplicates Z: 7 12.716 1.962 0.679 0.651 0.833 0.667 N 1.643 6 residues pruned to eliminate duplicates Z: 6 3.403 1.382 1.155 0.385 0.600 0.600 O 0.963 6 residues pruned to eliminate duplicates Z: 8 9.860 1.926 0.843 0.570 0.714 0.571 CB 1.375 9 residues pruned to eliminate duplicates Z: 14 12.756 1.833 0.594 0.725 0.923 0.538 CA 1.072 14 residues pruned to eliminate duplicates Z: 11 17.005 1.976 0.613 0.838 1.000 0.500 CA 1.261 18 residues pruned to eliminate duplicates Z: 12 15.452 1.957 0.375 0.870 1.000 0.545 CA 1.265 12 residues pruned to eliminate duplicates Z: 10 16.300 2.039 0.722 0.860 1.000 0.667 CA 1.137 10 residues pruned to eliminate duplicates Z: 14 13.912 1.932 0.631 0.643 0.846 0.462 CA 1.267 14 residues pruned to eliminate duplicates Z: 25 14.293 1.714 0.720 0.471 0.833 0.292 CA 1.223 29 residues pruned to eliminate duplicates Z: 10 17.749 2.059 0.643 0.861 1.000 0.333 CA 1.285 10 residues pruned to eliminate duplicates Z: 20 9.036 1.797 0.548 0.501 0.737 0.526 CA 1.010 19 residues pruned to eliminate duplicates Z: 10 10.131 2.015 0.670 0.801 0.778 0.333 CA 0.992 10 residues pruned to eliminate duplicates Z: 12 3.626 1.807 0.210 0.269 0.636 0.364 CA 1.021 12 residues pruned to eliminate duplicates Z: 24 13.166 1.892 0.279 0.427 0.913 0.348 CB 1.340 24 residues pruned to eliminate duplicates Z: 27 18.083 1.933 0.570 0.461 0.923 0.538 CA 1.316 50 residues pruned to eliminate duplicates Z: 6 2.411 1.414 0.919 0.284 0.600 0.400 CA 0.845 6 residues pruned to eliminate duplicates Z: 23 21.263 2.030 0.594 0.516 0.955 0.545 CA 1.445 23 residues pruned to eliminate duplicates Z: 23 22.782 2.039 0.630 0.571 0.955 0.636 CB 1.429 23 residues pruned to eliminate duplicates Z: 23 19.324 2.042 0.471 0.550 0.909 0.636 CB 1.436 23 residues pruned to eliminate duplicates Z: 16 17.668 2.162 0.659 0.629 0.867 0.533 CA 1.300 16 residues pruned to eliminate duplicates Z: 24 18.453 1.977 0.445 0.598 0.957 0.652 CA 1.283 24 residues pruned to eliminate duplicates Z: 17 16.074 2.085 0.400 0.614 0.938 0.688 CA 1.319 17 residues pruned to eliminate duplicates Z: 18 18.579 2.082 0.487 0.585 0.941 0.647 CA 1.425 18 residues pruned to eliminate duplicates Z: 28 23.537 1.954 0.654 0.543 0.963 0.519 CA 1.395 28 residues pruned to eliminate duplicates Z: 13 17.149 1.968 0.818 0.780 0.833 0.500 CB 1.297 15 residues pruned to eliminate duplicates Z: 13 16.738 1.936 0.712 0.796 0.917 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 27 18.659 1.926 0.584 0.503 0.923 0.615 CA 1.296 27 residues pruned to eliminate duplicates Z: 21 15.860 1.999 0.633 0.592 0.900 0.700 CA 1.106 21 residues pruned to eliminate duplicates Z: 20 17.167 2.045 0.564 0.667 0.895 0.737 CA 1.180 20 residues pruned to eliminate duplicates Z: 25 18.209 2.041 0.427 0.593 0.875 0.583 CA 1.333 25 residues pruned to eliminate duplicates Z: 22 16.733 1.896 0.499 0.616 0.952 0.524 CA 1.209 22 residues pruned to eliminate duplicates Z: 25 16.358 2.027 0.432 0.659 0.792 0.583 CA 1.254 25 residues pruned to eliminate duplicates Z: 25 17.738 1.950 0.557 0.659 0.833 0.625 CB 1.234 25 residues pruned to eliminate duplicates Z: 8 4.388 1.881 0.192 0.308 1.000 0.571 CB 0.915 3 residues pruned to eliminate duplicates Z: 13 15.636 1.916 0.625 0.743 1.000 0.667 CA 1.166 13 residues pruned to eliminate duplicates Z: 14 14.176 2.029 0.472 0.652 1.000 0.615 CB 1.142 14 residues pruned to eliminate duplicates Z: 16 14.068 1.987 0.582 0.575 0.867 0.333 CA 1.241 14 residues pruned to eliminate duplicates Z: 10 16.393 2.015 0.820 0.890 1.000 0.889 CA 1.072 10 residues pruned to eliminate duplicates Z: 15 15.443 1.991 0.717 0.629 0.857 0.571 CB 1.248 18 residues pruned to eliminate duplicates Z: 11 19.103 1.942 0.866 0.900 1.000 0.900 CA 1.191 11 residues pruned to eliminate duplicates Z: 10 14.674 2.042 0.685 0.904 0.889 0.778 CA 1.139 10 residues pruned to eliminate duplicates Z: 14 14.701 1.994 0.401 0.676 1.000 0.615 CB 1.241 14 residues pruned to eliminate duplicates Z: 14 14.121 1.899 0.566 0.621 1.000 0.538 CB 1.175 14 residues pruned to eliminate duplicates Z: 36 26.670 1.975 0.410 0.603 0.971 0.486 CA 1.511 36 residues pruned to eliminate duplicates Z: 24 16.902 1.965 0.323 0.466 0.913 0.478 CA 1.538 24 residues pruned to eliminate duplicates Z: 21 14.314 2.036 0.161 0.451 0.950 0.650 CB 1.500 21 residues pruned to eliminate duplicates Z: 21 13.380 2.011 0.344 0.413 0.850 0.350 CB 1.427 21 residues pruned to eliminate duplicates Z: 29 21.179 2.018 0.361 0.558 0.929 0.607 CB 1.485 29 residues pruned to eliminate duplicates Z: 7 5.538 1.790 0.375 0.321 0.833 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 16 13.845 1.917 0.586 0.475 0.867 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 20 19.413 2.003 0.551 0.646 0.895 0.474 CA 1.398 20 residues pruned to eliminate duplicates Z: 21 15.732 2.056 0.325 0.477 0.850 0.400 CB 1.556 21 residues pruned to eliminate duplicates Z: 22 18.739 2.012 0.331 0.464 1.000 0.429 CB 1.584 22 residues pruned to eliminate duplicates Z: 14 15.488 1.956 0.745 0.501 0.846 0.462 CA 1.486 14 residues pruned to eliminate duplicates Z: 23 20.524 1.984 0.565 0.513 0.955 0.409 CB 1.458 23 residues pruned to eliminate duplicates Z: 25 17.349 1.992 0.518 0.455 0.833 0.458 CA 1.473 25 residues pruned to eliminate duplicates Z: 30 19.628 1.919 0.547 0.523 0.862 0.586 CA 1.393 30 residues pruned to eliminate duplicates Z: 29 23.858 2.027 0.490 0.596 0.929 0.571 CB 1.467 29 residues pruned to eliminate duplicates Z: 31 24.880 2.047 0.600 0.581 0.867 0.400 CB 1.480 32 residues pruned to eliminate duplicates Z: 16 17.991 1.860 0.643 0.824 0.933 0.400 CA 1.230 16 residues pruned to eliminate duplicates Z: 30 19.836 1.974 0.477 0.528 0.862 0.345 CB 1.425 30 residues pruned to eliminate duplicates Z: 22 24.172 1.972 0.699 0.632 0.952 0.476 CB 1.461 22 residues pruned to eliminate duplicates Z: 36 27.773 2.024 0.447 0.565 1.000 0.457 CB 1.506 36 residues pruned to eliminate duplicates Z: 36 28.164 2.046 0.560 0.523 1.000 0.314 CB 1.458 36 residues pruned to eliminate duplicates Z: 29 21.632 1.974 0.570 0.583 0.893 0.536 CA 1.365 29 residues pruned to eliminate duplicates Z: 13 10.682 1.841 0.436 0.494 1.000 0.333 CA 1.174 13 residues pruned to eliminate duplicates Z: 10 7.721 2.010 -0.067 0.568 0.889 0.444 CB 1.446 10 residues pruned to eliminate duplicates Z: 9 10.237 1.902 0.420 0.472 1.000 0.625 CA 1.378 9 residues pruned to eliminate duplicates Z: 36 23.395 1.970 0.485 0.550 0.886 0.429 CB 1.454 36 residues pruned to eliminate duplicates Z: 27 23.977 2.054 0.443 0.615 0.962 0.577 CB 1.479 27 residues pruned to eliminate duplicates Z: 22 20.428 1.868 0.599 0.703 1.000 0.619 CA 1.240 19 residues pruned to eliminate duplicates Z: 9 13.588 2.014 0.403 0.870 1.000 0.750 CA 1.242 9 residues pruned to eliminate duplicates Z: 36 21.864 1.984 0.524 0.594 0.857 0.657 CB 1.304 39 residues pruned to eliminate duplicates Z: 10 10.936 1.972 0.436 0.752 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 56 37.815 2.070 0.544 0.670 0.945 0.655 CB 1.442 56 residues pruned to eliminate duplicates Z: 36 23.025 1.983 0.585 0.572 0.857 0.486 CA 1.348 36 residues pruned to eliminate duplicates Z: 27 12.642 1.829 0.390 0.459 0.808 0.500 CB 1.259 27 residues pruned to eliminate duplicates Z: 37 24.432 1.941 0.600 0.576 0.889 0.528 CA 1.370 37 residues pruned to eliminate duplicates Z: 59 33.951 2.034 0.509 0.595 0.948 0.569 CB 1.399 59 residues pruned to eliminate duplicates Z: 21 22.915 2.017 0.436 0.809 1.000 0.650 CB 1.352 21 residues pruned to eliminate duplicates Z: 42 25.707 1.980 0.553 0.548 0.878 0.707 CA 1.420 42 residues pruned to eliminate duplicates Z: 21 22.273 2.056 0.459 0.801 0.900 0.800 CB 1.419 21 residues pruned to eliminate duplicates Z: 13 12.648 1.935 0.418 0.636 0.917 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 17 16.012 1.938 0.363 0.742 0.875 0.625 CB 1.394 17 residues pruned to eliminate duplicates Z: 18 21.808 2.108 0.285 0.842 1.000 0.882 CA 1.455 18 residues pruned to eliminate duplicates Z: 17 19.805 2.087 0.234 0.848 0.938 0.875 CA 1.521 17 residues pruned to eliminate duplicates Z: 12 21.504 2.171 0.387 0.899 1.000 0.636 CA 1.540 12 residues pruned to eliminate duplicates Z: 14 28.560 2.034 0.867 0.833 1.000 0.615 CB 1.564 14 residues pruned to eliminate duplicates Z: 17 15.267 1.919 0.542 0.647 0.938 0.438 CB 1.199 17 residues pruned to eliminate duplicates Z: 17 24.734 1.999 0.899 0.630 0.938 0.500 CB 1.539 17 residues pruned to eliminate duplicates Z: 14 26.533 2.048 0.941 0.845 1.000 0.615 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 26.979 2.110 0.923 0.753 0.923 0.615 CB 1.594 14 residues pruned to eliminate duplicates Z: 19 19.225 2.030 0.775 0.621 0.889 0.611 CB 1.262 19 residues pruned to eliminate duplicates Z: 12 18.873 2.048 0.807 0.834 0.909 0.545 CA 1.268 12 residues pruned to eliminate duplicates Z: 7 2.546 1.604 0.556 0.198 0.500 0.167 N 1.193 7 residues pruned to eliminate duplicates Z: 16 18.616 2.037 1.212 0.731 0.800 0.400 CB 1.083 16 residues pruned to eliminate duplicates Z: 25 27.316 2.062 0.833 0.760 0.875 0.625 CA 1.338 25 residues pruned to eliminate duplicates Z: 26 23.990 2.028 0.601 0.785 0.880 0.480 CB 1.307 26 residues pruned to eliminate duplicates Z: 34 18.278 1.886 0.396 0.669 0.818 0.485 CA 1.264 34 residues pruned to eliminate duplicates Z: 27 17.028 1.908 0.536 0.635 0.769 0.538 CB 1.304 27 residues pruned to eliminate duplicates Z: 26 20.505 1.951 0.612 0.630 0.880 0.480 CA 1.311 26 residues pruned to eliminate duplicates Z: 24 19.848 1.963 0.611 0.818 0.957 0.609 CA 1.038 24 residues pruned to eliminate duplicates Z: 26 20.696 2.011 0.536 0.614 0.880 0.480 CA 1.367 26 residues pruned to eliminate duplicates Z: 26 25.773 2.065 0.686 0.807 0.880 0.520 CB 1.287 26 residues pruned to eliminate duplicates Z: 19 10.922 1.852 0.582 0.692 0.667 0.389 CB 1.105 19 residues pruned to eliminate duplicates Z: 22 23.675 1.998 0.792 0.823 0.905 0.619 CA 1.206 22 residues pruned to eliminate duplicates Z: 19 20.504 2.052 0.802 0.771 0.944 0.722 CA 1.089 19 residues pruned to eliminate duplicates Z: 36 35.796 2.023 0.758 0.813 0.943 0.486 CA 1.374 36 residues pruned to eliminate duplicates Z: 24 29.889 1.955 1.047 0.845 0.957 0.609 CA 1.211 24 residues pruned to eliminate duplicates Z: 24 27.535 2.010 0.793 0.848 0.913 0.609 CA 1.294 24 residues pruned to eliminate duplicates Z: 36 37.282 2.071 0.835 0.805 0.943 0.543 CA 1.348 37 residues pruned to eliminate duplicates Z: 35 43.819 2.109 1.028 0.872 0.971 0.500 CA 1.320 35 residues pruned to eliminate duplicates Z: 34 39.127 2.070 1.006 0.880 0.939 0.424 CB 1.266 41 residues pruned to eliminate duplicates Z: 13 21.458 1.984 1.012 0.778 0.917 0.667 CA 1.325 13 residues pruned to eliminate duplicates Z: 14 21.688 2.003 1.017 0.743 0.846 0.615 CA 1.416 14 residues pruned to eliminate duplicates Z: 11 27.563 2.053 1.362 0.876 1.000 0.600 CA 1.307 11 residues pruned to eliminate duplicates Z: 13 21.524 1.968 1.106 0.781 0.833 0.167 CB 1.404 13 residues pruned to eliminate duplicates Z: 16 19.735 1.868 1.130 0.590 0.933 0.467 CB 1.259 16 residues pruned to eliminate duplicates Z: 9 12.188 2.119 0.522 0.544 1.000 0.750 CA 1.281 8 residues pruned to eliminate duplicates Z: 15 15.200 2.006 0.614 0.586 0.929 0.571 CA 1.244 18 residues pruned to eliminate duplicates Z: 11 12.745 1.918 0.616 0.718 0.800 0.500 CA 1.334 11 residues pruned to eliminate duplicates Z: 10 8.520 1.901 0.566 0.466 0.889 0.444 CA 1.111 10 residues pruned to eliminate duplicates Z: 7 5.229 2.020 0.483 0.275 0.667 0.500 CA 1.379 7 residues pruned to eliminate duplicates Z: 17 14.841 1.884 0.522 0.543 1.000 0.625 CB 1.240 16 residues pruned to eliminate duplicates Z: 10 13.790 2.092 0.598 0.807 0.889 0.667 CA 1.183 10 residues pruned to eliminate duplicates Z: 16 8.799 1.910 0.531 0.495 0.733 0.533 CA 1.064 16 residues pruned to eliminate duplicates Z: 16 12.263 1.928 0.581 0.492 1.000 0.667 CA 1.047 16 residues pruned to eliminate duplicates Z: 14 11.388 2.030 0.397 0.560 1.000 0.462 CA 1.051 14 residues pruned to eliminate duplicates Z: 16 12.052 1.921 0.384 0.569 1.000 0.533 CA 1.096 16 residues pruned to eliminate duplicates Z: 16 13.988 1.944 0.624 0.557 0.933 0.400 CB 1.159 16 residues pruned to eliminate duplicates Z: 15 11.219 1.984 0.271 0.612 0.929 0.643 CA 1.152 15 residues pruned to eliminate duplicates Z: 6 2.989 1.616 -0.217 0.537 1.000 0.400 CB 1.019 6 residues pruned to eliminate duplicates Z: 15 13.367 1.816 0.352 0.807 0.929 0.714 CB 1.199 15 residues pruned to eliminate duplicates Z: 15 15.390 1.825 0.769 0.823 0.857 0.500 CA 1.123 15 residues pruned to eliminate duplicates Z: 21 12.787 1.716 0.743 0.609 0.800 0.600 CB 1.078 21 residues pruned to eliminate duplicates Z: 12 16.199 1.973 0.828 0.829 0.818 0.636 CB 1.246 12 residues pruned to eliminate duplicates Z: 13 12.614 1.824 0.849 0.808 0.917 0.500 CB 0.901 13 residues pruned to eliminate duplicates Z: 10 13.517 1.889 0.676 0.879 0.889 0.778 CA 1.162 10 residues pruned to eliminate duplicates Z: 13 13.799 1.891 0.689 0.777 0.833 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 15 18.095 1.836 0.826 0.802 0.929 0.500 CB 1.193 15 residues pruned to eliminate duplicates Z: 13 19.148 1.919 0.874 0.892 0.917 0.500 CB 1.205 13 residues pruned to eliminate duplicates Z: 14 21.351 1.897 0.878 0.848 1.000 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 16 15.822 1.757 0.886 0.832 0.800 0.600 CA 1.157 16 residues pruned to eliminate duplicates Z: 21 23.339 1.789 0.892 0.812 0.950 0.350 CB 1.237 20 residues pruned to eliminate duplicates Z: 21 29.036 1.791 0.939 0.870 1.000 0.500 N 1.364 23 residues pruned to eliminate duplicates Z: 15 15.308 1.711 0.640 0.758 0.929 0.357 CB 1.248 14 residues pruned to eliminate duplicates Z: 20 25.360 1.804 0.804 0.854 0.947 0.421 N 1.394 20 residues pruned to eliminate duplicates Z: 7 10.052 1.665 0.597 0.685 1.000 0.667 CA 1.303 7 residues pruned to eliminate duplicates Z: 6 10.721 1.759 0.501 0.662 1.000 0.800 CA 1.563 6 residues pruned to eliminate duplicates Z: 7 5.571 1.584 0.332 0.599 0.833 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 8.006 1.994 0.037 0.497 1.000 0.571 N 1.468 8 residues pruned to eliminate duplicates Z: 8 3.547 1.678 0.542 0.139 0.714 0.286 N 1.135 7 residues pruned to eliminate duplicates Z: 10 11.600 1.912 0.211 0.639 1.000 0.444 CB 1.466 10 residues pruned to eliminate duplicates Z: 13 7.548 1.704 0.326 0.413 0.833 0.417 CA 1.267 13 residues pruned to eliminate duplicates Z: 9 12.429 2.031 0.232 0.642 1.000 0.625 N 1.538 11 residues pruned to eliminate duplicates Z: 10 13.394 1.933 0.182 0.695 1.000 0.889 CA 1.636 10 residues pruned to eliminate duplicates Z: 11 11.505 1.843 0.306 0.699 0.900 0.400 CA 1.401 11 residues pruned to eliminate duplicates Z: 11 11.543 1.941 0.440 0.570 1.000 0.600 N 1.221 11 residues pruned to eliminate duplicates Z: 19 22.798 2.110 0.525 0.710 0.944 0.611 CB 1.461 19 residues pruned to eliminate duplicates Z: 27 27.347 2.179 0.539 0.623 0.923 0.577 CA 1.543 27 residues pruned to eliminate duplicates Z: 19 25.254 2.171 0.702 0.594 0.944 0.611 CB 1.558 21 residues pruned to eliminate duplicates Z: 12 23.327 2.074 0.662 0.775 0.909 0.545 CA 1.760 12 residues pruned to eliminate duplicates Z: 27 28.567 2.144 0.594 0.671 0.885 0.538 CA 1.582 27 residues pruned to eliminate duplicates Z: 11 23.665 2.248 1.150 0.899 0.900 0.500 CB 1.230 11 residues pruned to eliminate duplicates Z: 28 28.909 2.152 0.727 0.619 0.889 0.556 CB 1.505 29 residues pruned to eliminate duplicates Z: 17 29.339 2.105 0.891 0.818 0.938 0.625 CA 1.491 17 residues pruned to eliminate duplicates Z: 31 30.267 2.088 0.639 0.581 0.933 0.467 CB 1.601 27 residues pruned to eliminate duplicates Z: 16 32.263 2.155 1.026 0.830 0.933 0.733 CB 1.537 16 residues pruned to eliminate duplicates Z: 13 10.868 1.937 0.445 0.622 0.750 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 10 7.633 1.884 0.430 0.563 0.667 0.556 CA 1.333 10 residues pruned to eliminate duplicates Z: 26 30.858 2.174 0.783 0.670 0.920 0.640 CB 1.478 27 residues pruned to eliminate duplicates Z: 17 27.343 2.024 0.813 0.819 0.938 0.500 CB 1.507 17 residues pruned to eliminate duplicates Z: 28 28.207 2.144 0.642 0.593 0.926 0.519 CA 1.524 28 residues pruned to eliminate duplicates Z: 28 34.124 2.138 0.808 0.623 0.963 0.519 CB 1.571 30 residues pruned to eliminate duplicates Z: 19 24.328 2.049 0.685 0.733 0.944 0.500 CA 1.427 19 residues pruned to eliminate duplicates Z: 28 32.540 2.102 0.764 0.585 1.000 0.593 CB 1.557 27 residues pruned to eliminate duplicates Z: 9 8.725 1.553 0.626 0.597 0.875 0.625 N 1.273 6 residues pruned to eliminate duplicates Z: 6 6.205 1.321 0.604 0.766 1.000 0.400 CA 1.034 6 residues pruned to eliminate duplicates Z: 12 4.891 1.472 0.320 0.490 0.727 0.182 CA 1.054 12 residues pruned to eliminate duplicates Z: 6 5.605 1.339 0.575 0.785 1.000 0.600 N 0.925 6 residues pruned to eliminate duplicates Z: 13 6.188 1.438 0.394 0.452 0.833 0.333 CB 1.124 9 residues pruned to eliminate duplicates Z: 7 4.697 1.376 0.641 0.739 0.833 0.500 CA 0.823 7 residues pruned to eliminate duplicates Z: 10 5.931 1.503 0.392 0.425 0.889 0.333 CA 1.150 10 residues pruned to eliminate duplicates Z: 10 4.957 1.445 0.554 0.400 0.889 0.222 CB 0.920 10 residues pruned to eliminate duplicates Z: 11 9.549 2.177 0.039 0.455 1.000 0.500 CB 1.397 11 residues pruned to eliminate duplicates Z: 6 5.922 1.783 0.376 0.429 1.000 0.600 CA 1.161 6 residues pruned to eliminate duplicates Z: 6 2.330 1.480 0.373 0.322 0.800 0.600 CA 0.780 6 residues pruned to eliminate duplicates Z: 15 7.859 1.999 0.200 0.279 0.857 0.500 CB 1.311 10 residues pruned to eliminate duplicates 304 residues left after pruning, divided into chains as follows: A: 9 B: 48 C: 9 D: 11 E: 6 F: 40 G: 81 H: 16 I: 21 J: 10 K: 29 L: 13 M: 11 CC for partial structure against native data = 22.40 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.497, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2924 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 540 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.100 2.014 0.566 0.856 0.929 0.857 CA 1.353 B: 18 18.798 1.980 0.526 0.840 0.941 0.765 CB 1.196 C: 9 11.249 1.890 0.550 0.753 0.875 0.875 N 1.238 D: 9 12.873 1.907 0.567 0.688 0.875 0.750 CA 1.465 9 residues pruned to eliminate duplicates E: 19 20.036 1.945 0.610 0.825 0.944 0.722 CB 1.205 18 residues pruned to eliminate duplicates F: 19 22.756 1.995 0.613 0.777 0.944 0.833 CA 1.382 19 residues pruned to eliminate duplicates G: 18 17.849 2.115 0.330 0.588 0.941 0.882 CB 1.503 H: 21 23.174 2.007 0.515 0.897 0.950 0.750 CB 1.284 14 residues pruned to eliminate duplicates I: 16 17.310 1.836 0.546 0.876 1.000 0.933 CA 1.144 J: 16 25.243 2.116 0.611 0.864 1.000 0.800 CA 1.402 19 residues pruned to eliminate duplicates K: 7 6.271 1.984 0.065 0.826 1.000 0.833 CA 0.913 L: 18 22.486 1.942 0.506 0.836 1.000 0.824 CB 1.396 16 residues pruned to eliminate duplicates M: 22 19.382 1.862 0.412 0.830 0.952 0.714 CB 1.270 22 residues pruned to eliminate duplicates N: 9 10.299 1.870 0.561 0.612 0.875 0.750 N 1.281 9 residues pruned to eliminate duplicates O: 26 20.118 1.942 0.623 0.781 0.880 0.600 CA 1.132 P: 7 10.225 1.782 0.909 0.845 1.000 1.000 CA 0.912 6 residues pruned to eliminate duplicates Q: 6 7.435 1.865 0.329 0.547 0.800 0.600 O 1.601 R: 33 37.842 2.114 0.799 0.870 0.938 0.719 CA 1.369 36 residues pruned to eliminate duplicates S: 12 16.028 1.937 0.626 0.840 0.909 0.545 CB 1.259 T: 11 8.427 2.169 0.042 0.503 0.900 0.800 CB 1.305 U: 12 6.354 1.705 0.119 0.560 0.909 0.545 CB 1.043 V: 10 21.409 2.136 0.597 0.867 1.000 0.778 N 1.531 10 residues pruned to eliminate duplicates W: 11 13.640 2.004 0.350 0.910 1.000 1.000 CB 1.130 11 residues pruned to eliminate duplicates X: 28 28.689 2.116 0.543 0.869 0.926 0.630 CA 1.334 28 residues pruned to eliminate duplicates Y: 13 5.571 1.571 0.495 0.412 0.750 0.333 CB 1.001 13 residues pruned to eliminate duplicates Z: 19 18.701 2.003 0.341 0.792 1.000 0.556 CB 1.270 19 residues pruned to eliminate duplicates Z: 25 12.082 1.934 0.153 0.487 0.917 0.458 CB 1.222 23 residues pruned to eliminate duplicates Z: 21 20.952 2.062 0.400 0.594 0.900 0.550 CB 1.648 12 residues pruned to eliminate duplicates Z: 34 25.203 1.971 0.529 0.834 0.939 0.667 CA 1.162 34 residues pruned to eliminate duplicates Z: 10 24.311 2.218 0.887 0.879 1.000 0.778 CB 1.405 10 residues pruned to eliminate duplicates Z: 13 8.884 1.804 0.584 0.514 0.833 0.417 CB 1.062 10 residues pruned to eliminate duplicates Z: 14 14.340 2.100 0.263 0.533 1.000 0.692 CB 1.452 14 residues pruned to eliminate duplicates Z: 11 11.955 2.001 0.694 0.709 0.700 0.400 CA 1.319 11 residues pruned to eliminate duplicates Z: 11 16.167 2.048 0.582 0.861 0.800 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 9.208 1.866 0.276 0.875 1.000 0.625 CB 0.995 Z: 14 6.427 2.005 0.247 0.346 0.769 0.538 CB 1.096 10 residues pruned to eliminate duplicates Z: 26 17.592 1.960 0.350 0.849 0.960 0.920 CA 1.027 26 residues pruned to eliminate duplicates Z: 7 8.943 1.964 0.237 0.782 0.833 0.500 CB 1.407 6 residues pruned to eliminate duplicates Z: 44 40.267 2.029 0.731 0.898 0.884 0.651 CA 1.416 44 residues pruned to eliminate duplicates Z: 21 26.954 2.005 0.521 0.880 1.000 0.750 CA 1.431 21 residues pruned to eliminate duplicates Z: 6 5.500 1.698 0.213 0.421 1.000 0.400 CB 1.298 Z: 7 3.938 1.517 0.396 0.385 0.833 0.667 C 1.030 Z: 17 16.347 1.971 0.495 0.595 0.875 0.562 CB 1.447 10 residues pruned to eliminate duplicates Z: 7 2.356 1.572 -0.071 0.409 0.667 0.500 CB 1.088 Z: 9 7.339 1.885 0.108 0.615 1.000 0.875 CB 1.113 Z: 35 35.518 2.053 0.747 0.831 0.941 0.588 CA 1.356 35 residues pruned to eliminate duplicates Z: 11 21.701 1.925 1.087 0.787 0.900 0.500 N 1.475 11 residues pruned to eliminate duplicates Z: 11 7.421 1.670 0.439 0.616 0.900 0.800 CB 0.973 9 residues pruned to eliminate duplicates Z: 6 4.585 1.749 0.091 0.677 1.000 0.800 CB 0.913 Z: 21 13.952 1.913 0.285 0.575 1.000 0.600 CB 1.181 21 residues pruned to eliminate duplicates Z: 16 19.916 2.037 0.529 0.787 0.933 0.667 CA 1.375 16 residues pruned to eliminate duplicates Z: 17 9.581 1.643 0.317 0.458 0.938 0.438 CB 1.232 Z: 21 16.998 1.784 0.377 0.785 0.900 0.600 CA 1.338 12 residues pruned to eliminate duplicates Z: 9 18.513 2.122 0.470 0.901 1.000 0.875 CA 1.498 9 residues pruned to eliminate duplicates Z: 16 20.895 1.899 0.605 0.878 1.000 0.467 CA 1.285 17 residues pruned to eliminate duplicates Z: 16 21.854 1.892 0.631 0.895 1.000 0.600 CA 1.311 16 residues pruned to eliminate duplicates Z: 15 9.402 1.565 0.472 0.493 0.857 0.643 CA 1.281 7 residues pruned to eliminate duplicates Z: 12 10.947 1.753 0.713 0.494 0.909 0.545 CA 1.217 14 residues pruned to eliminate duplicates Z: 21 15.584 1.932 0.404 0.576 0.900 0.650 CB 1.326 9 residues pruned to eliminate duplicates Z: 35 31.276 2.024 0.670 0.872 0.971 0.706 CA 1.191 35 residues pruned to eliminate duplicates Z: 7 13.603 1.938 0.624 0.864 1.000 0.833 CA 1.294 7 residues pruned to eliminate duplicates Z: 10 17.300 2.025 0.869 0.924 1.000 0.778 CA 1.070 Z: 9 3.689 1.747 -0.093 0.388 0.875 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 6 5.748 1.651 0.786 0.627 0.800 0.400 CA 0.967 5 residues pruned to eliminate duplicates Z: 6 5.641 1.667 0.953 0.663 0.600 0.600 C 1.111 6 residues pruned to eliminate duplicates Z: 9 3.524 1.453 0.086 0.333 0.875 0.500 CB 1.084 Z: 10 9.665 1.896 0.338 0.631 0.889 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 24 21.954 2.005 0.403 0.814 0.957 0.696 CA 1.295 24 residues pruned to eliminate duplicates Z: 18 19.113 1.790 0.624 0.783 0.941 0.412 CA 1.321 18 residues pruned to eliminate duplicates Z: 10 12.502 1.869 0.158 0.720 1.000 0.667 N 1.579 Z: 11 17.313 1.866 0.756 0.926 1.000 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 14 11.263 2.027 0.430 0.382 0.769 0.538 CA 1.589 4 residues pruned to eliminate duplicates Z: 18 24.008 2.182 0.572 0.598 1.000 0.529 CB 1.546 18 residues pruned to eliminate duplicates Z: 15 15.309 1.918 0.630 0.864 0.929 0.929 CA 1.033 15 residues pruned to eliminate duplicates Z: 18 11.027 1.972 0.236 0.474 0.824 0.529 CB 1.368 18 residues pruned to eliminate duplicates Z: 11 17.007 1.881 0.789 0.884 1.000 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 13 9.618 1.775 0.189 0.641 0.917 0.667 CB 1.258 Z: 6 6.306 2.020 -0.189 0.882 1.000 1.000 CB 1.245 6 residues pruned to eliminate duplicates Z: 22 19.661 1.844 0.583 0.821 1.000 0.381 CB 1.113 22 residues pruned to eliminate duplicates Z: 15 9.228 1.738 0.506 0.651 0.714 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 24 27.187 2.048 0.761 0.867 0.913 0.696 CA 1.259 24 residues pruned to eliminate duplicates Z: 15 9.894 1.950 0.070 0.565 1.000 0.571 CB 1.190 14 residues pruned to eliminate duplicates Z: 13 11.608 1.927 0.315 0.801 1.000 0.750 CB 1.017 13 residues pruned to eliminate duplicates Z: 12 14.537 1.881 0.381 0.848 1.000 0.636 CA 1.252 15 residues pruned to eliminate duplicates Z: 15 23.288 1.826 0.927 0.816 1.000 0.429 CA 1.345 15 residues pruned to eliminate duplicates Z: 22 16.916 1.806 0.426 0.843 0.952 0.857 CA 1.121 22 residues pruned to eliminate duplicates Z: 9 18.006 1.954 0.826 0.890 1.000 0.625 CA 1.283 9 residues pruned to eliminate duplicates Z: 10 8.824 1.796 0.171 0.845 0.889 0.778 CA 1.170 10 residues pruned to eliminate duplicates Z: 11 17.692 2.013 0.423 0.862 1.000 0.800 CA 1.435 12 residues pruned to eliminate duplicates Z: 22 22.620 1.930 0.310 0.861 0.952 0.905 CA 1.506 22 residues pruned to eliminate duplicates Z: 6 8.862 1.813 0.240 0.817 1.000 0.400 C 1.339 6 residues pruned to eliminate duplicates Z: 11 6.010 1.627 0.043 0.488 0.900 0.400 CA 1.259 8 residues pruned to eliminate duplicates Z: 12 6.714 2.049 0.000 0.406 0.909 0.545 CB 1.199 12 residues pruned to eliminate duplicates Z: 37 17.162 1.970 0.421 0.437 0.861 0.528 CB 1.266 31 residues pruned to eliminate duplicates Z: 13 14.076 1.898 0.675 0.835 0.917 0.667 CB 1.045 13 residues pruned to eliminate duplicates Z: 18 11.261 1.886 0.269 0.524 0.882 0.471 CB 1.263 18 residues pruned to eliminate duplicates Z: 10 8.629 1.857 -0.012 0.722 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 9 8.809 1.802 -0.128 0.848 1.000 0.875 CB 1.470 9 residues pruned to eliminate duplicates Z: 6 5.444 1.575 0.561 0.647 0.800 0.600 CA 1.079 Z: 14 4.620 1.942 0.001 0.345 0.692 0.538 CB 1.127 14 residues pruned to eliminate duplicates Z: 21 19.181 1.736 0.530 0.820 0.900 0.700 CA 1.359 21 residues pruned to eliminate duplicates Z: 11 12.459 1.834 0.394 0.847 1.000 0.800 CA 1.144 Z: 9 4.285 1.589 -0.018 0.661 0.875 0.750 CB 0.956 7 residues pruned to eliminate duplicates Z: 21 21.522 1.716 0.798 0.899 0.900 0.350 CB 1.239 22 residues pruned to eliminate duplicates Z: 21 7.192 1.965 0.152 0.249 0.750 0.500 CB 1.264 21 residues pruned to eliminate duplicates Z: 10 2.764 1.775 0.033 0.309 0.667 0.333 CB 0.931 Z: 21 14.901 2.011 0.262 0.550 0.950 0.700 CB 1.316 21 residues pruned to eliminate duplicates Z: 7 7.046 1.910 0.036 0.897 1.000 0.667 CA 1.040 6 residues pruned to eliminate duplicates Z: 6 2.105 1.431 0.012 0.309 0.800 0.400 CB 1.005 Z: 18 21.272 1.725 0.777 0.900 1.000 0.471 CA 1.202 17 residues pruned to eliminate duplicates Z: 6 3.779 1.666 0.112 0.456 1.000 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 35 43.254 2.079 0.927 0.862 0.941 0.441 CA 1.444 35 residues pruned to eliminate duplicates Z: 7 6.843 1.689 0.186 0.691 1.000 0.667 CA 1.171 Z: 9 8.646 1.872 0.074 0.548 1.000 0.500 CB 1.452 9 residues pruned to eliminate duplicates Z: 24 27.632 2.054 0.850 0.830 0.913 0.565 CA 1.248 24 residues pruned to eliminate duplicates Z: 12 8.125 1.833 0.521 0.718 0.818 0.636 CB 0.882 12 residues pruned to eliminate duplicates Z: 8 4.232 1.891 -0.159 0.414 1.000 0.286 CB 1.100 8 residues pruned to eliminate duplicates Z: 34 34.225 2.010 0.965 0.893 0.879 0.636 CA 1.232 34 residues pruned to eliminate duplicates Z: 20 15.005 1.978 0.482 0.632 0.737 0.368 CA 1.407 20 residues pruned to eliminate duplicates Z: 17 12.542 2.008 0.371 0.391 0.875 0.562 CB 1.461 17 residues pruned to eliminate duplicates Z: 10 6.091 1.868 0.399 0.395 0.667 0.333 CB 1.303 6 residues pruned to eliminate duplicates Z: 6 3.078 1.603 0.311 0.696 1.000 0.800 CB 0.548 Z: 45 34.299 1.939 0.850 0.818 0.841 0.477 CB 1.301 45 residues pruned to eliminate duplicates Z: 25 22.927 2.046 0.427 0.822 0.958 0.708 CA 1.265 25 residues pruned to eliminate duplicates Z: 11 16.550 1.940 0.892 0.880 0.900 0.400 CB 1.148 10 residues pruned to eliminate duplicates Z: 7 10.978 1.663 0.611 0.741 1.000 0.833 CA 1.348 Z: 7 5.276 1.634 0.171 0.637 0.833 0.667 N 1.188 7 residues pruned to eliminate duplicates Z: 7 3.145 1.619 0.122 0.325 1.000 0.333 CB 0.856 6 residues pruned to eliminate duplicates Z: 17 17.773 1.742 0.455 0.865 1.000 0.750 CA 1.284 17 residues pruned to eliminate duplicates Z: 9 10.093 1.893 0.397 0.798 1.000 0.875 CB 1.040 9 residues pruned to eliminate duplicates Z: 18 21.209 2.061 0.792 0.717 0.882 0.294 CB 1.297 19 residues pruned to eliminate duplicates Z: 17 23.181 2.007 0.861 0.834 0.938 0.625 CB 1.241 18 residues pruned to eliminate duplicates Z: 7 2.077 1.301 0.377 0.401 0.500 0.500 CB 1.050 Z: 9 3.371 1.597 -0.092 0.490 0.750 0.750 CB 1.107 Z: 9 5.193 1.554 0.204 0.601 0.875 0.625 CB 1.019 8 residues pruned to eliminate duplicates Z: 12 10.783 1.986 0.474 0.554 1.000 0.636 CA 1.054 12 residues pruned to eliminate duplicates Z: 13 9.487 1.755 0.466 0.469 0.917 0.667 CA 1.199 13 residues pruned to eliminate duplicates Z: 11 13.746 1.731 0.381 0.690 1.000 0.500 CB 1.528 11 residues pruned to eliminate duplicates Z: 13 14.938 1.928 0.377 0.789 0.917 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 6 3.783 1.775 0.520 0.467 0.600 0.400 CA 1.081 Z: 15 10.172 1.929 0.319 0.500 0.857 0.571 CB 1.247 15 residues pruned to eliminate duplicates Z: 9 9.624 1.863 0.380 0.598 0.875 0.625 CB 1.378 5 residues pruned to eliminate duplicates Z: 8 5.519 1.352 0.385 0.791 0.857 0.571 N 1.007 8 residues pruned to eliminate duplicates Z: 24 21.657 2.002 0.489 0.873 0.957 0.826 CA 1.154 24 residues pruned to eliminate duplicates Z: 6 4.627 1.725 0.422 0.524 0.800 0.600 N 1.030 Z: 12 19.954 1.920 0.731 0.894 1.000 0.818 CA 1.298 12 residues pruned to eliminate duplicates Z: 10 11.673 1.873 0.307 0.878 0.889 0.889 N 1.298 10 residues pruned to eliminate duplicates Z: 18 12.173 2.019 0.449 0.333 0.824 0.647 CB 1.471 19 residues pruned to eliminate duplicates Z: 9 5.332 1.687 0.406 0.601 1.000 0.500 CB 0.722 Z: 9 5.325 1.773 0.139 0.872 0.875 0.750 CB 0.777 9 residues pruned to eliminate duplicates Z: 10 16.126 1.955 0.850 0.890 0.889 0.556 CA 1.203 11 residues pruned to eliminate duplicates Z: 6 5.548 1.834 -0.186 0.837 1.000 0.800 CB 1.243 4 residues pruned to eliminate duplicates Z: 9 8.026 1.938 0.010 0.864 1.000 0.875 CA 1.063 9 residues pruned to eliminate duplicates Z: 7 6.669 1.552 0.509 0.847 0.833 0.833 CB 1.036 Z: 8 10.776 1.603 0.709 0.760 1.000 0.857 N 1.180 Z: 7 6.150 1.757 0.175 0.734 0.833 0.500 CA 1.182 7 residues pruned to eliminate duplicates Z: 9 8.600 1.822 0.451 0.866 1.000 0.875 CB 0.842 9 residues pruned to eliminate duplicates Z: 25 30.313 2.056 0.913 0.867 0.917 0.750 CA 1.256 25 residues pruned to eliminate duplicates Z: 6 7.290 1.890 0.436 0.625 0.800 0.800 CA 1.334 6 residues pruned to eliminate duplicates Z: 12 6.757 1.757 0.491 0.777 0.636 0.455 CB 0.957 12 residues pruned to eliminate duplicates Z: 14 17.098 1.956 0.578 0.902 0.923 0.769 CA 1.187 14 residues pruned to eliminate duplicates Z: 15 4.390 1.859 -0.160 0.311 0.786 0.429 CB 1.179 15 residues pruned to eliminate duplicates Z: 6 2.043 1.423 0.208 0.203 0.800 0.600 CB 0.945 Z: 8 10.541 1.879 0.240 0.897 1.000 0.857 CA 1.224 8 residues pruned to eliminate duplicates Z: 9 8.468 1.612 0.409 0.523 1.000 0.500 N 1.289 9 residues pruned to eliminate duplicates Z: 8 6.938 1.670 0.194 0.596 1.000 0.714 O 1.199 6 residues pruned to eliminate duplicates Z: 8 12.739 2.034 0.060 0.813 1.000 0.857 CB 1.701 8 residues pruned to eliminate duplicates Z: 13 7.777 1.620 0.381 0.570 0.833 0.333 CB 1.126 13 residues pruned to eliminate duplicates Z: 17 18.376 1.848 0.718 0.828 0.875 0.438 CA 1.246 17 residues pruned to eliminate duplicates Z: 10 7.276 1.571 0.307 0.490 0.889 0.444 CB 1.342 9 residues pruned to eliminate duplicates Z: 9 8.410 1.916 0.036 0.904 1.000 0.875 CB 1.067 9 residues pruned to eliminate duplicates Z: 20 22.638 1.951 0.458 0.876 0.895 0.684 CA 1.483 21 residues pruned to eliminate duplicates Z: 9 9.422 1.526 0.666 0.701 1.000 0.875 N 1.092 9 residues pruned to eliminate duplicates Z: 6 2.798 1.639 0.080 0.394 0.800 0.800 CB 0.987 Z: 13 16.723 2.007 0.893 0.843 0.750 0.417 CB 1.261 13 residues pruned to eliminate duplicates Z: 19 17.212 1.935 0.517 0.686 0.833 0.500 CB 1.399 14 residues pruned to eliminate duplicates Z: 20 17.045 1.942 0.490 0.684 0.895 0.632 CA 1.275 20 residues pruned to eliminate duplicates Z: 16 20.394 1.843 0.668 0.767 0.933 0.667 CA 1.449 16 residues pruned to eliminate duplicates Z: 7 5.789 1.582 0.531 0.825 0.833 0.667 CA 0.883 6 residues pruned to eliminate duplicates Z: 13 6.772 1.770 -0.001 0.624 0.833 0.667 N 1.180 11 residues pruned to eliminate duplicates Z: 11 15.120 2.054 0.490 0.879 0.800 0.800 CA 1.416 11 residues pruned to eliminate duplicates Z: 6 2.247 1.711 -0.154 0.844 0.800 0.800 N 0.646 6 residues pruned to eliminate duplicates Z: 6 6.201 1.731 0.421 0.707 1.000 1.000 CB 0.934 7 residues pruned to eliminate duplicates Z: 28 22.259 2.055 0.484 0.832 0.926 0.630 CB 1.139 28 residues pruned to eliminate duplicates Z: 8 7.073 1.725 0.476 0.524 0.857 0.571 CB 1.197 Z: 10 3.550 1.332 0.191 0.348 0.778 0.444 O 1.131 Z: 40 20.044 1.966 0.514 0.471 0.923 0.538 CB 1.203 40 residues pruned to eliminate duplicates Z: 6 6.231 1.627 0.709 0.524 0.800 0.600 CB 1.223 Z: 7 4.963 1.717 0.179 0.575 1.000 0.833 CB 0.930 7 residues pruned to eliminate duplicates Z: 14 6.410 1.423 0.466 0.449 0.769 0.308 CB 1.168 8 residues pruned to eliminate duplicates Z: 7 4.338 1.530 0.828 0.350 0.833 0.500 CB 0.893 Z: 8 4.335 1.406 0.565 0.383 0.714 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 10 4.286 1.318 0.748 0.500 0.778 0.444 CB 0.797 Z: 11 5.158 1.440 0.286 0.532 1.000 0.600 CB 0.853 8 1.788 1.531 -0.020 0.245 1.000 0.143 CB 0.605 ? Z: 14 11.578 1.839 0.506 0.605 1.000 0.692 CA 1.049 9 residues pruned to eliminate duplicates Z: 7 9.705 1.898 0.269 0.700 1.000 0.833 CA 1.371 7 residues pruned to eliminate duplicates Z: 7 2.264 1.564 0.058 0.356 0.667 0.333 CB 0.979 Z: 8 2.746 1.709 -0.062 0.377 0.857 0.429 CB 0.861 7 residues pruned to eliminate duplicates Z: 7 4.756 1.456 0.430 0.482 0.833 0.667 N 1.140 Z: 17 14.908 1.979 0.633 0.762 0.812 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 32 28.089 2.005 0.762 0.842 0.871 0.677 CA 1.221 32 residues pruned to eliminate duplicates Z: 6 6.972 1.784 0.328 0.642 1.000 0.600 N 1.152 6 1.893 1.196 0.443 0.415 0.800 0.600 C 0.670 ? Z: 13 3.833 1.254 0.515 0.238 0.833 0.417 CB 0.946 Z: 8 3.184 1.826 -0.305 0.675 0.857 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 6 3.797 1.668 0.460 0.485 0.600 0.600 CB 1.179 4 residues pruned to eliminate duplicates Z: 11 4.954 1.714 0.186 0.404 0.800 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 37 33.133 1.943 0.558 0.905 0.972 0.722 CA 1.335 37 residues pruned to eliminate duplicates Z: 15 4.442 1.516 0.078 0.601 0.786 0.571 CB 0.840 15 residues pruned to eliminate duplicates Z: 31 19.133 1.965 0.423 0.535 0.867 0.433 CB 1.392 30 residues pruned to eliminate duplicates Z: 12 15.047 1.932 0.439 0.865 1.000 0.727 CA 1.195 12 residues pruned to eliminate duplicates Z: 21 16.351 2.007 0.273 0.499 0.950 0.500 CB 1.508 22 residues pruned to eliminate duplicates Z: 12 3.798 1.487 0.220 0.815 0.636 0.455 CB 0.754 12 residues pruned to eliminate duplicates Z: 22 12.552 1.988 0.289 0.446 0.952 0.476 CB 1.186 22 residues pruned to eliminate duplicates Z: 17 29.486 2.074 0.712 0.817 1.000 0.688 CA 1.576 18 residues pruned to eliminate duplicates Z: 6 4.864 1.583 0.499 0.648 0.800 0.600 CB 0.998 Z: 19 8.907 1.803 0.162 0.312 0.944 0.333 CB 1.306 19 residues pruned to eliminate duplicates Z: 11 11.459 1.805 0.384 0.865 0.900 0.800 CA 1.181 11 residues pruned to eliminate duplicates Z: 10 7.968 1.790 0.294 0.878 1.000 0.889 CA 0.832 10 residues pruned to eliminate duplicates 6 1.482 0.956 0.864 0.441 0.800 0.400 N 0.494 ? 7 1.583 1.309 0.232 0.247 0.667 0.333 C 0.805 ? Z: 14 10.398 1.926 0.334 0.553 0.846 0.462 CB 1.259 14 residues pruned to eliminate duplicates Z: 16 12.340 1.845 0.487 0.536 0.867 0.600 CA 1.294 16 residues pruned to eliminate duplicates Z: 9 5.455 1.746 0.113 0.559 0.875 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 19 17.015 2.070 0.405 0.569 0.833 0.500 CB 1.548 19 residues pruned to eliminate duplicates Z: 13 9.471 1.627 0.208 0.680 1.000 0.667 CB 1.179 12 residues pruned to eliminate duplicates Z: 16 13.220 1.893 0.495 0.793 0.933 0.667 CA 0.999 16 residues pruned to eliminate duplicates Z: 11 9.331 2.007 0.270 0.415 0.800 0.600 CB 1.582 11 residues pruned to eliminate duplicates Z: 7 3.042 1.480 0.597 0.351 0.667 0.500 CB 0.927 8 1.676 1.206 0.106 0.270 0.857 0.429 N 0.719 ? Z: 17 19.251 1.981 0.552 0.859 0.875 0.562 CB 1.316 17 residues pruned to eliminate duplicates Z: 9 6.520 1.831 0.484 0.483 0.750 0.750 CB 1.151 8 residues pruned to eliminate duplicates Z: 8 2.404 1.306 0.290 0.283 0.857 0.286 CB 0.804 Z: 17 5.888 1.859 0.186 0.254 0.812 0.625 CB 1.090 17 residues pruned to eliminate duplicates Z: 9 3.088 1.596 0.193 0.472 0.750 0.375 CB 0.787 6 1.915 1.305 0.121 0.288 0.800 0.400 CB 0.929 ? Z: 25 12.716 1.835 0.548 0.559 0.792 0.458 CB 1.090 25 residues pruned to eliminate duplicates Z: 10 5.120 1.578 0.372 0.459 0.778 0.444 CB 1.057 10 residues pruned to eliminate duplicates Z: 7 7.111 1.784 0.778 0.786 0.667 0.333 CB 1.067 7 residues pruned to eliminate duplicates 7 1.800 1.453 0.232 0.240 0.667 0.500 CB 0.832 ? Z: 10 11.789 1.821 0.570 0.788 1.000 0.778 CB 1.067 10 residues pruned to eliminate duplicates Z: 21 30.383 1.951 0.695 0.879 1.000 0.850 CA 1.490 21 residues pruned to eliminate duplicates Z: 7 6.921 1.807 0.227 0.791 1.000 0.833 CB 0.987 Z: 10 2.330 1.449 -0.025 0.413 0.667 0.556 CB 0.904 Z: 7 3.287 1.147 0.391 0.700 1.000 0.667 C 0.701 Z: 6 2.857 1.495 0.029 0.564 1.000 0.800 CB 0.781 5 residues pruned to eliminate duplicates Z: 7 3.119 1.221 0.153 0.578 1.000 0.500 O 0.839 7 residues pruned to eliminate duplicates Z: 16 22.942 1.957 0.752 0.898 0.933 0.733 CA 1.324 16 residues pruned to eliminate duplicates Z: 8 5.556 1.414 0.391 0.742 0.857 0.714 CA 1.003 8 residues pruned to eliminate duplicates Z: 12 9.990 1.368 0.701 0.816 0.909 0.727 CB 1.082 13 residues pruned to eliminate duplicates Z: 6 4.104 1.628 -0.126 0.720 1.000 0.800 CB 1.057 Z: 11 7.581 1.671 0.381 0.533 0.800 0.500 N 1.256 10 residues pruned to eliminate duplicates Z: 17 14.118 1.683 0.690 0.743 0.875 0.688 CB 1.141 17 residues pruned to eliminate duplicates Z: 17 16.499 1.744 0.853 0.654 0.938 0.750 CB 1.180 17 residues pruned to eliminate duplicates 6 1.459 1.279 0.197 0.343 0.600 0.600 C 0.843 ? Z: 8 3.457 1.652 0.088 0.523 0.857 0.429 N 0.829 Z: 8 4.892 1.538 0.274 0.623 0.857 0.714 N 0.981 Z: 33 14.820 1.839 0.485 0.496 0.875 0.500 CB 1.100 33 residues pruned to eliminate duplicates Z: 8 3.275 1.603 0.118 0.598 0.571 0.429 CB 1.101 Z: 6 2.814 1.462 0.451 0.250 0.800 0.200 CA 0.989 Z: 33 11.806 1.732 0.627 0.346 0.750 0.406 CB 1.167 33 residues pruned to eliminate duplicates Z: 6 4.285 1.592 0.366 0.465 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.456 1.783 0.203 0.617 1.000 0.167 CB 1.271 Z: 6 9.747 1.840 0.299 0.732 1.000 0.600 CB 1.480 13 residues pruned to eliminate duplicates Z: 9 6.231 1.642 0.155 0.455 1.000 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 6 8.321 1.908 0.096 0.739 1.000 0.800 CB 1.436 Z: 11 5.575 1.684 0.047 0.353 1.000 0.400 CB 1.171 17 residues pruned to eliminate duplicates Z: 8 7.345 1.745 0.195 0.507 1.000 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 11 5.346 1.564 0.193 0.367 1.000 0.500 CA 1.045 11 residues pruned to eliminate duplicates Z: 21 16.362 2.041 0.272 0.560 0.950 0.550 CB 1.398 21 residues pruned to eliminate duplicates Z: 22 18.413 2.042 0.367 0.554 1.000 0.714 CB 1.366 22 residues pruned to eliminate duplicates Z: 17 12.418 2.019 0.200 0.464 1.000 0.625 CB 1.330 17 residues pruned to eliminate duplicates Z: 17 11.441 1.978 0.254 0.505 0.938 0.625 CB 1.224 17 residues pruned to eliminate duplicates Z: 21 16.074 2.051 0.286 0.529 0.950 0.600 CB 1.394 19 residues pruned to eliminate duplicates Z: 6 4.331 1.831 0.513 0.451 1.000 0.400 CA 0.735 6 residues pruned to eliminate duplicates Z: 21 16.633 2.011 0.318 0.530 1.000 0.550 CB 1.362 22 residues pruned to eliminate duplicates Z: 6 12.339 1.743 1.054 0.639 1.000 0.800 N 1.353 6 residues pruned to eliminate duplicates Z: 21 16.886 2.021 0.383 0.545 1.000 0.400 CB 1.293 21 residues pruned to eliminate duplicates Z: 9 7.879 1.857 0.451 0.515 0.750 0.375 N 1.358 9 residues pruned to eliminate duplicates Z: 15 15.327 2.101 0.463 0.524 0.929 0.786 CB 1.401 17 residues pruned to eliminate duplicates Z: 7 7.983 1.861 0.469 0.718 0.833 0.333 N 1.175 7 residues pruned to eliminate duplicates Z: 19 17.800 2.023 0.357 0.523 1.000 0.556 CB 1.494 19 residues pruned to eliminate duplicates Z: 22 19.336 1.990 0.539 0.553 1.000 0.524 CB 1.309 22 residues pruned to eliminate duplicates Z: 21 15.812 2.034 0.446 0.517 0.850 0.650 CB 1.391 21 residues pruned to eliminate duplicates Z: 42 20.202 1.995 0.437 0.459 0.878 0.561 CB 1.307 42 residues pruned to eliminate duplicates Z: 45 19.001 1.970 0.323 0.464 0.886 0.614 CB 1.287 45 residues pruned to eliminate duplicates Z: 23 17.202 2.009 0.445 0.549 1.000 0.455 CB 1.204 20 residues pruned to eliminate duplicates Z: 12 8.465 1.853 0.583 0.665 0.727 0.455 CB 1.027 12 residues pruned to eliminate duplicates Z: 44 20.904 1.980 0.424 0.467 0.907 0.419 CB 1.290 44 residues pruned to eliminate duplicates Z: 14 9.573 1.841 0.357 0.572 0.923 0.308 CB 1.074 14 residues pruned to eliminate duplicates Z: 20 12.151 1.990 0.386 0.291 0.842 0.526 CB 1.517 20 residues pruned to eliminate duplicates Z: 32 15.414 1.919 0.526 0.492 0.871 0.452 CB 1.094 32 residues pruned to eliminate duplicates Z: 31 16.870 1.951 0.487 0.490 0.933 0.500 CB 1.149 32 residues pruned to eliminate duplicates Z: 6 6.629 2.050 0.320 0.296 0.800 0.000 N 1.721 6 residues pruned to eliminate duplicates Z: 8 7.691 2.013 0.407 0.363 0.857 0.429 CB 1.387 8 residues pruned to eliminate duplicates Z: 23 10.976 1.925 0.468 0.362 0.773 0.318 CB 1.243 23 residues pruned to eliminate duplicates Z: 19 11.181 1.976 0.412 0.289 0.833 0.444 CB 1.436 19 residues pruned to eliminate duplicates Z: 16 14.328 2.051 0.480 0.349 0.867 0.533 CB 1.656 16 residues pruned to eliminate duplicates Z: 16 12.077 2.029 0.317 0.377 0.867 0.667 CB 1.535 16 residues pruned to eliminate duplicates Z: 24 12.497 1.976 0.424 0.320 0.870 0.435 CB 1.298 24 residues pruned to eliminate duplicates Z: 21 12.092 1.959 0.436 0.247 0.850 0.500 CB 1.513 21 residues pruned to eliminate duplicates Z: 18 12.528 2.011 0.521 0.322 0.824 0.529 CB 1.468 18 residues pruned to eliminate duplicates Z: 45 21.380 1.995 0.470 0.452 0.909 0.523 CB 1.270 45 residues pruned to eliminate duplicates Z: 6 3.071 1.539 0.784 0.457 0.600 0.000 CB 0.872 6 residues pruned to eliminate duplicates Z: 10 5.761 1.765 0.375 0.276 0.778 0.333 CA 1.311 10 residues pruned to eliminate duplicates Z: 6 4.473 1.439 0.895 0.350 0.800 0.600 CA 1.078 5 residues pruned to eliminate duplicates Z: 12 18.063 2.014 0.440 0.856 1.000 0.455 CA 1.385 12 residues pruned to eliminate duplicates Z: 14 17.431 1.787 0.649 0.847 1.000 0.462 CA 1.217 14 residues pruned to eliminate duplicates Z: 12 15.970 1.982 0.487 0.809 0.909 0.545 CA 1.373 12 residues pruned to eliminate duplicates Z: 18 12.130 1.841 0.550 0.534 0.882 0.471 CA 1.129 18 residues pruned to eliminate duplicates Z: 15 13.794 1.887 0.656 0.564 0.929 0.643 CA 1.194 15 residues pruned to eliminate duplicates Z: 17 13.237 1.874 0.556 0.541 0.875 0.375 CB 1.246 17 residues pruned to eliminate duplicates Z: 10 5.494 1.683 0.510 0.583 0.778 0.556 CA 0.855 10 residues pruned to eliminate duplicates Z: 11 4.186 1.880 0.237 0.338 0.700 0.400 CA 0.970 11 residues pruned to eliminate duplicates Z: 10 4.233 1.820 0.625 0.393 0.667 0.333 CA 0.802 10 residues pruned to eliminate duplicates Z: 8 7.135 1.865 0.081 0.486 1.000 0.429 CB 1.356 Z: 8 6.937 1.741 0.393 0.622 0.857 0.429 CB 1.124 8 residues pruned to eliminate duplicates Z: 17 17.472 1.819 0.579 0.678 1.000 0.500 CB 1.291 17 residues pruned to eliminate duplicates Z: 26 17.991 1.945 0.473 0.558 0.880 0.520 CA 1.349 26 residues pruned to eliminate duplicates Z: 18 12.212 1.992 0.413 0.466 0.941 0.706 CA 1.156 18 residues pruned to eliminate duplicates Z: 18 12.805 1.979 0.343 0.456 0.941 0.647 CA 1.298 18 residues pruned to eliminate duplicates Z: 21 15.927 1.921 0.691 0.564 0.850 0.600 CA 1.212 21 residues pruned to eliminate duplicates Z: 25 24.989 2.055 0.683 0.609 0.958 0.542 CA 1.388 24 residues pruned to eliminate duplicates Z: 13 12.267 1.898 0.548 0.770 0.750 0.583 CB 1.265 13 residues pruned to eliminate duplicates Z: 21 17.562 1.999 0.634 0.641 0.850 0.650 CA 1.239 21 residues pruned to eliminate duplicates Z: 24 18.889 1.995 0.523 0.587 0.913 0.696 CA 1.305 24 residues pruned to eliminate duplicates Z: 26 20.622 1.995 0.392 0.653 1.000 0.520 CA 1.287 26 residues pruned to eliminate duplicates Z: 23 22.618 2.012 0.572 0.682 0.955 0.682 CA 1.352 23 residues pruned to eliminate duplicates Z: 24 24.844 2.032 0.719 0.593 0.957 0.652 CA 1.418 24 residues pruned to eliminate duplicates Z: 14 12.330 1.872 0.635 0.782 0.846 0.692 CB 1.030 14 residues pruned to eliminate duplicates Z: 11 4.373 1.789 0.380 0.277 0.800 0.400 CB 0.901 12 residues pruned to eliminate duplicates Z: 11 10.081 1.974 0.571 0.717 0.900 0.600 CA 0.938 11 residues pruned to eliminate duplicates Z: 15 10.979 1.972 0.379 0.628 0.786 0.500 CB 1.217 15 residues pruned to eliminate duplicates Z: 14 13.599 2.001 0.594 0.645 0.923 0.615 CA 1.119 14 residues pruned to eliminate duplicates Z: 16 12.701 1.971 0.549 0.669 0.800 0.667 CB 1.148 16 residues pruned to eliminate duplicates Z: 12 14.894 1.920 0.770 0.809 0.909 0.455 CA 1.111 11 residues pruned to eliminate duplicates Z: 11 19.789 1.923 0.820 0.909 1.000 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 10 14.203 1.947 0.899 0.903 1.000 0.778 CA 0.912 11 residues pruned to eliminate duplicates Z: 11 13.231 1.876 0.601 0.879 1.000 0.800 CA 1.010 11 residues pruned to eliminate duplicates Z: 11 15.315 2.041 0.734 0.704 0.900 0.700 CA 1.263 11 residues pruned to eliminate duplicates Z: 13 12.615 1.963 0.665 0.676 0.917 0.417 CA 1.034 13 residues pruned to eliminate duplicates Z: 12 12.112 1.813 0.564 0.863 1.000 0.455 CA 0.945 10 residues pruned to eliminate duplicates Z: 6 2.429 1.448 -0.003 0.347 0.800 0.200 C 1.110 Z: 6 4.045 1.286 0.651 0.466 0.800 0.200 N 1.102 Z: 6 5.226 1.579 0.379 0.428 1.000 0.800 CB 1.156 6 residues pruned to eliminate duplicates Z: 23 18.138 1.962 0.406 0.529 0.955 0.545 CB 1.428 23 residues pruned to eliminate duplicates Z: 9 15.371 1.974 0.799 0.571 1.000 0.750 N 1.429 9 residues pruned to eliminate duplicates Z: 21 17.410 2.011 0.410 0.473 0.950 0.400 CB 1.486 21 residues pruned to eliminate duplicates Z: 16 18.176 1.860 0.683 0.853 1.000 0.400 CA 1.107 16 residues pruned to eliminate duplicates Z: 22 18.341 2.013 0.454 0.444 0.952 0.476 CB 1.520 22 residues pruned to eliminate duplicates Z: 22 12.036 1.915 0.429 0.396 0.905 0.524 CA 1.183 22 residues pruned to eliminate duplicates Z: 23 20.107 2.005 0.539 0.586 1.000 0.636 CA 1.280 23 residues pruned to eliminate duplicates Z: 22 20.119 1.991 0.570 0.638 0.905 0.524 CA 1.364 22 residues pruned to eliminate duplicates Z: 23 19.537 2.050 0.563 0.604 0.909 0.591 CA 1.295 23 residues pruned to eliminate duplicates Z: 32 22.508 2.001 0.438 0.497 1.000 0.387 CB 1.408 32 residues pruned to eliminate duplicates Z: 18 17.314 1.832 0.697 0.839 1.000 0.412 CA 1.009 18 residues pruned to eliminate duplicates Z: 30 20.684 1.888 0.431 0.561 0.931 0.517 CA 1.439 31 residues pruned to eliminate duplicates Z: 15 24.170 1.966 0.772 0.842 1.000 0.357 CA 1.382 15 residues pruned to eliminate duplicates Z: 29 24.461 1.986 0.501 0.642 1.000 0.500 CA 1.357 28 residues pruned to eliminate duplicates Z: 15 24.806 2.017 0.889 0.785 0.929 0.500 CA 1.458 15 residues pruned to eliminate duplicates Z: 35 24.043 2.014 0.401 0.575 0.912 0.412 CB 1.491 35 residues pruned to eliminate duplicates Z: 36 28.418 2.043 0.441 0.611 1.000 0.600 CB 1.468 48 residues pruned to eliminate duplicates Z: 26 21.631 1.905 0.457 0.757 0.960 0.680 CA 1.292 26 residues pruned to eliminate duplicates Z: 14 9.278 1.888 0.653 0.284 0.769 0.308 N 1.367 14 residues pruned to eliminate duplicates Z: 28 20.912 2.009 0.537 0.566 0.852 0.444 CA 1.435 28 residues pruned to eliminate duplicates Z: 38 22.745 1.981 0.435 0.516 0.892 0.541 CB 1.452 38 residues pruned to eliminate duplicates Z: 24 13.141 1.869 0.430 0.542 0.783 0.435 CA 1.257 24 residues pruned to eliminate duplicates Z: 29 24.668 2.038 0.496 0.644 0.964 0.500 CA 1.387 29 residues pruned to eliminate duplicates Z: 38 29.163 2.044 0.546 0.631 0.919 0.568 CB 1.460 38 residues pruned to eliminate duplicates Z: 10 11.186 1.934 0.492 0.843 0.889 0.667 CA 1.083 11 residues pruned to eliminate duplicates Z: 10 8.919 1.924 0.348 0.746 0.778 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 20 25.763 1.987 0.611 0.833 0.947 0.737 CB 1.463 20 residues pruned to eliminate duplicates Z: 42 24.508 1.952 0.458 0.623 0.902 0.537 CB 1.328 43 residues pruned to eliminate duplicates Z: 21 22.156 1.882 0.510 0.832 0.950 0.650 CB 1.377 21 residues pruned to eliminate duplicates Z: 15 16.873 1.946 0.530 0.613 0.929 0.714 CB 1.465 15 residues pruned to eliminate duplicates Z: 14 17.438 2.072 0.468 0.735 0.846 0.692 CB 1.522 14 residues pruned to eliminate duplicates Z: 14 11.647 1.975 0.368 0.582 0.846 0.692 CB 1.305 14 residues pruned to eliminate duplicates Z: 11 16.297 2.154 0.451 0.752 0.900 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 15 16.641 2.071 0.473 0.648 0.929 0.571 CA 1.368 15 residues pruned to eliminate duplicates Z: 22 20.985 2.020 0.433 0.685 1.000 0.667 CA 1.335 22 residues pruned to eliminate duplicates Z: 19 17.628 1.910 0.420 0.696 0.944 0.667 CA 1.357 19 residues pruned to eliminate duplicates Z: 13 19.576 2.121 0.508 0.834 0.917 0.583 CB 1.445 13 residues pruned to eliminate duplicates Z: 14 12.952 2.029 0.555 0.572 0.769 0.692 CA 1.381 14 residues pruned to eliminate duplicates Z: 19 22.388 2.119 0.396 0.787 0.944 0.833 CB 1.467 19 residues pruned to eliminate duplicates Z: 12 11.613 1.976 0.329 0.678 0.909 0.818 CA 1.245 12 residues pruned to eliminate duplicates Z: 12 15.536 2.112 0.499 0.659 0.909 0.909 CA 1.404 12 residues pruned to eliminate duplicates Z: 12 11.919 2.188 0.228 0.723 0.818 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 16 12.491 1.965 0.431 0.587 0.800 0.600 CA 1.318 16 residues pruned to eliminate duplicates Z: 16 12.777 1.951 0.414 0.661 0.800 0.467 CB 1.288 16 residues pruned to eliminate duplicates Z: 33 26.860 2.064 0.693 0.747 0.844 0.500 CA 1.291 33 residues pruned to eliminate duplicates Z: 28 25.967 2.088 0.630 0.738 0.852 0.593 CA 1.393 28 residues pruned to eliminate duplicates Z: 22 23.294 1.998 0.818 0.812 0.857 0.619 CA 1.244 22 residues pruned to eliminate duplicates Z: 17 17.630 1.972 0.462 0.758 0.875 0.562 CA 1.389 17 residues pruned to eliminate duplicates Z: 37 25.362 1.976 0.704 0.672 0.806 0.389 CA 1.330 37 residues pruned to eliminate duplicates Z: 7 4.897 1.857 0.312 0.439 0.833 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 19 19.265 2.039 0.514 0.812 0.889 0.556 CA 1.261 19 residues pruned to eliminate duplicates Z: 26 19.141 1.953 0.536 0.618 0.800 0.400 CB 1.427 26 residues pruned to eliminate duplicates Z: 16 15.778 2.006 0.445 0.753 0.867 0.400 CB 1.294 16 residues pruned to eliminate duplicates Z: 17 17.541 2.039 0.615 0.733 0.750 0.500 CA 1.440 17 residues pruned to eliminate duplicates Z: 33 16.530 1.982 0.464 0.677 0.781 0.500 CB 1.095 33 residues pruned to eliminate duplicates Z: 22 25.213 2.023 0.782 0.819 0.952 0.571 CA 1.215 22 residues pruned to eliminate duplicates Z: 26 23.503 1.981 0.652 0.786 0.960 0.640 CA 1.164 26 residues pruned to eliminate duplicates Z: 24 27.471 1.996 0.776 0.817 0.957 0.696 CA 1.283 24 residues pruned to eliminate duplicates Z: 39 32.292 2.032 0.810 0.749 0.868 0.658 CA 1.312 39 residues pruned to eliminate duplicates Z: 39 29.603 2.003 0.773 0.722 0.921 0.579 CA 1.202 39 residues pruned to eliminate duplicates Z: 35 36.500 2.079 0.885 0.790 0.853 0.529 CA 1.452 35 residues pruned to eliminate duplicates Z: 23 33.596 2.075 1.082 0.877 0.955 0.636 CA 1.262 23 residues pruned to eliminate duplicates Z: 21 29.518 1.991 1.123 0.758 0.900 0.250 CB 1.379 21 residues pruned to eliminate duplicates Z: 13 18.706 1.972 1.081 0.733 0.833 0.500 CA 1.281 13 residues pruned to eliminate duplicates Z: 14 15.063 1.833 0.907 0.738 0.846 0.615 CA 1.140 14 residues pruned to eliminate duplicates Z: 34 29.174 1.931 1.009 0.708 0.879 0.394 CA 1.233 34 residues pruned to eliminate duplicates Z: 14 18.582 1.906 0.996 0.640 0.846 0.462 CB 1.405 14 residues pruned to eliminate duplicates Z: 36 26.686 1.964 0.804 0.599 0.886 0.457 CA 1.308 36 residues pruned to eliminate duplicates Z: 10 7.090 1.851 0.706 0.512 0.667 0.444 CA 1.109 8 residues pruned to eliminate duplicates Z: 12 11.293 1.999 0.738 0.615 0.818 0.545 CA 1.075 12 residues pruned to eliminate duplicates Z: 9 12.499 2.083 0.682 0.630 0.750 0.375 N 1.489 10 residues pruned to eliminate duplicates Z: 10 15.335 1.945 0.627 0.825 1.000 0.778 CA 1.219 10 residues pruned to eliminate duplicates Z: 13 12.680 1.853 0.466 0.693 1.000 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 10 15.123 2.024 0.479 0.850 1.000 0.778 CB 1.248 10 residues pruned to eliminate duplicates Z: 42 20.126 1.761 0.498 0.583 0.878 0.463 CA 1.252 48 residues pruned to eliminate duplicates Z: 12 13.576 2.011 0.716 0.675 0.909 0.545 CA 1.110 12 residues pruned to eliminate duplicates Z: 16 10.137 1.878 0.614 0.527 0.933 0.667 CA 0.900 16 residues pruned to eliminate duplicates Z: 12 10.531 1.900 0.658 0.551 0.909 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 14 11.524 1.945 0.507 0.569 1.000 0.769 CA 1.020 28 residues pruned to eliminate duplicates Z: 15 13.462 1.766 0.301 0.852 0.929 0.714 CB 1.248 15 residues pruned to eliminate duplicates Z: 12 10.610 1.606 0.718 0.791 0.818 0.455 N 1.097 12 residues pruned to eliminate duplicates Z: 11 13.139 1.760 0.710 0.713 0.900 0.700 CA 1.264 11 residues pruned to eliminate duplicates Z: 23 20.000 1.772 0.654 0.763 0.909 0.682 CA 1.267 23 residues pruned to eliminate duplicates Z: 11 17.596 1.887 0.925 0.896 0.900 0.600 N 1.219 11 residues pruned to eliminate duplicates Z: 11 8.819 1.729 0.554 0.707 0.800 0.600 CB 1.074 11 residues pruned to eliminate duplicates Z: 12 13.320 1.843 0.587 0.889 0.909 0.636 N 1.087 12 residues pruned to eliminate duplicates Z: 23 19.014 1.737 0.661 0.778 0.955 0.545 CB 1.152 23 residues pruned to eliminate duplicates Z: 23 22.166 1.753 0.604 0.821 0.955 0.682 CB 1.334 23 residues pruned to eliminate duplicates Z: 22 23.585 1.784 0.833 0.805 0.952 0.714 CA 1.267 21 residues pruned to eliminate duplicates Z: 21 23.396 1.764 0.733 0.825 0.950 0.600 CA 1.360 21 residues pruned to eliminate duplicates Z: 22 19.544 1.788 0.594 0.794 0.905 0.476 CB 1.278 22 residues pruned to eliminate duplicates Z: 23 21.682 1.747 0.742 0.753 0.909 0.455 CA 1.334 23 residues pruned to eliminate duplicates Z: 23 22.403 1.756 0.744 0.783 0.909 0.455 CB 1.338 23 residues pruned to eliminate duplicates Z: 15 13.470 1.744 0.833 0.718 0.857 0.571 CB 1.079 15 residues pruned to eliminate duplicates Z: 18 14.305 1.695 0.544 0.622 0.941 0.529 CA 1.255 18 residues pruned to eliminate duplicates Z: 16 10.173 1.695 0.521 0.662 0.800 0.333 CB 1.096 16 residues pruned to eliminate duplicates Z: 20 10.880 1.539 0.911 0.547 0.842 0.421 N 0.962 19 residues pruned to eliminate duplicates Z: 10 12.221 1.902 0.240 0.708 0.889 0.556 N 1.609 11 residues pruned to eliminate duplicates Z: 9 12.221 1.971 0.205 0.725 1.000 0.750 N 1.485 9 residues pruned to eliminate duplicates Z: 12 8.776 1.825 0.404 0.498 0.818 0.364 N 1.264 12 residues pruned to eliminate duplicates Z: 29 18.464 1.988 0.560 0.457 0.786 0.429 CB 1.496 29 residues pruned to eliminate duplicates Z: 11 11.381 1.869 0.493 0.551 0.900 0.700 N 1.364 11 residues pruned to eliminate duplicates Z: 9 15.430 2.041 0.475 0.685 1.000 0.625 N 1.530 9 residues pruned to eliminate duplicates Z: 12 8.362 1.819 0.188 0.543 0.818 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 21 10.493 1.801 0.296 0.477 0.850 0.500 CB 1.211 31 residues pruned to eliminate duplicates Z: 7 4.579 1.766 0.308 0.433 0.833 0.500 CA 1.041 7 residues pruned to eliminate duplicates Z: 20 22.207 2.112 0.712 0.495 0.895 0.474 CB 1.582 20 residues pruned to eliminate duplicates Z: 21 23.372 2.118 0.657 0.554 0.900 0.550 CB 1.569 21 residues pruned to eliminate duplicates Z: 18 26.198 2.250 0.551 0.638 1.000 0.706 CA 1.600 18 residues pruned to eliminate duplicates Z: 6 6.236 1.693 0.363 0.435 1.000 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 21 19.464 2.101 0.656 0.518 0.900 0.500 CB 1.366 21 residues pruned to eliminate duplicates Z: 17 27.153 2.258 0.633 0.617 1.000 0.750 CA 1.649 17 residues pruned to eliminate duplicates Z: 20 22.059 2.121 0.483 0.627 0.947 0.632 CB 1.506 20 residues pruned to eliminate duplicates Z: 23 23.030 2.089 0.548 0.558 0.909 0.545 CB 1.580 23 residues pruned to eliminate duplicates Z: 20 25.596 2.190 0.550 0.595 0.947 0.421 CB 1.668 20 residues pruned to eliminate duplicates Z: 22 20.855 2.044 0.571 0.555 0.905 0.619 CA 1.485 19 residues pruned to eliminate duplicates Z: 10 24.465 2.190 0.681 0.847 0.889 0.556 CB 1.850 10 residues pruned to eliminate duplicates Z: 20 22.189 2.098 0.537 0.580 0.947 0.421 CB 1.542 20 residues pruned to eliminate duplicates Z: 16 24.082 2.255 0.759 0.631 0.867 0.467 CB 1.599 16 residues pruned to eliminate duplicates Z: 24 25.578 2.115 0.726 0.567 0.913 0.696 CA 1.500 24 residues pruned to eliminate duplicates Z: 28 30.370 2.139 0.705 0.570 0.963 0.481 CA 1.555 29 residues pruned to eliminate duplicates Z: 16 23.123 1.991 1.022 0.788 0.867 0.467 CA 1.328 16 residues pruned to eliminate duplicates Z: 27 30.093 2.180 0.564 0.628 1.000 0.462 CB 1.535 27 residues pruned to eliminate duplicates Z: 30 28.066 2.072 0.758 0.586 0.931 0.448 CB 1.415 30 residues pruned to eliminate duplicates Z: 28 28.724 2.111 0.792 0.591 0.889 0.444 CA 1.508 28 residues pruned to eliminate duplicates Z: 28 31.672 2.098 0.801 0.607 0.926 0.519 CB 1.574 28 residues pruned to eliminate duplicates Z: 19 23.901 2.037 0.467 0.744 1.000 0.611 CB 1.515 19 residues pruned to eliminate duplicates Z: 28 28.487 2.063 0.629 0.599 0.963 0.407 CA 1.542 27 residues pruned to eliminate duplicates Z: 6 3.737 1.494 0.364 0.401 1.000 0.600 N 0.910 7 residues pruned to eliminate duplicates Z: 10 6.249 1.599 -0.079 0.633 1.000 0.667 N 1.248 10 residues pruned to eliminate duplicates Z: 6 2.766 1.594 0.388 0.295 1.000 0.400 N 0.703 6 residues pruned to eliminate duplicates 6 1.923 1.689 0.042 0.201 0.600 0.200 N 1.162 ? Z: 13 8.600 1.648 0.697 0.453 0.833 0.417 CB 1.118 13 residues pruned to eliminate duplicates Z: 12 6.064 1.629 0.561 0.502 0.636 0.182 CA 1.127 12 residues pruned to eliminate duplicates Z: 6 6.683 1.698 0.616 0.652 0.800 0.200 N 1.182 6 residues pruned to eliminate duplicates Z: 13 8.690 1.570 0.411 0.536 1.000 0.667 CB 1.093 17 residues pruned to eliminate duplicates Z: 10 11.377 1.451 0.930 0.862 1.000 0.556 CA 0.995 7 residues pruned to eliminate duplicates Z: 6 5.760 1.652 0.503 0.805 0.800 0.600 CA 0.993 6 residues pruned to eliminate duplicates Z: 10 4.831 1.499 0.450 0.394 0.778 0.333 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 5.662 1.433 0.494 0.490 0.900 0.400 CA 0.939 11 residues pruned to eliminate duplicates Z: 13 4.033 1.553 0.593 0.297 0.667 0.250 CB 0.886 Z: 6 3.989 1.658 0.266 0.429 1.000 0.800 CA 0.915 Z: 6 3.466 1.414 0.428 0.336 1.000 0.800 N 0.918 6 residues pruned to eliminate duplicates Z: 8 5.160 1.985 0.171 0.362 0.857 0.571 CB 1.135 21 residues pruned to eliminate duplicates 323 residues left after pruning, divided into chains as follows: A: 7 B: 50 C: 10 D: 14 E: 8 F: 41 G: 81 H: 45 I: 28 J: 13 K: 7 L: 8 M: 11 CC for partial structure against native data = 22.67 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.496, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.630, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.631, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2927 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 536 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 25.695 1.995 0.533 0.897 1.000 0.850 CA 1.345 B: 7 14.717 2.154 1.135 0.856 1.000 1.000 CB 0.963 C: 9 13.742 1.939 0.690 0.602 0.875 0.875 CB 1.538 D: 10 18.196 2.052 0.597 0.905 1.000 0.667 CA 1.317 E: 34 24.510 1.999 0.534 0.818 0.879 0.576 CA 1.201 11 residues pruned to eliminate duplicates F: 17 17.898 1.851 0.653 0.841 0.938 0.688 CA 1.163 17 residues pruned to eliminate duplicates G: 15 24.071 2.081 0.822 0.870 1.000 0.929 CB 1.238 7 residues pruned to eliminate duplicates H: 28 23.143 2.021 0.511 0.800 0.926 0.778 CA 1.211 28 residues pruned to eliminate duplicates I: 24 15.221 1.994 0.307 0.564 0.913 0.522 CB 1.253 J: 12 19.191 1.953 0.616 0.921 0.909 0.182 N 1.419 11 residues pruned to eliminate duplicates K: 17 16.872 1.883 0.729 0.872 0.938 0.500 CA 1.007 17 residues pruned to eliminate duplicates L: 13 13.655 1.861 0.615 0.857 0.917 0.583 CB 1.054 M: 7 3.940 1.549 0.224 0.369 0.833 0.333 CA 1.171 N: 10 9.958 2.017 0.443 0.569 0.889 0.667 CB 1.201 10 residues pruned to eliminate duplicates O: 25 16.345 1.945 0.299 0.558 0.958 0.625 CB 1.302 24 residues pruned to eliminate duplicates P: 17 14.602 1.771 0.567 0.843 0.938 0.750 CA 1.045 Q: 15 17.580 1.892 0.722 0.757 1.000 0.571 CB 1.147 13 residues pruned to eliminate duplicates R: 29 24.889 1.961 0.747 0.805 0.964 0.714 CA 1.091 29 residues pruned to eliminate duplicates S: 6 2.374 1.700 0.301 0.478 0.600 0.600 CB 0.819 T: 9 6.838 1.667 0.439 0.492 0.750 0.625 CA 1.355 8 residues pruned to eliminate duplicates U: 16 23.764 2.058 0.788 0.833 0.933 0.800 CB 1.341 16 residues pruned to eliminate duplicates V: 19 22.344 1.974 0.490 0.855 0.944 0.778 CB 1.400 19 residues pruned to eliminate duplicates W: 24 22.284 2.007 0.612 0.851 1.000 0.870 CA 1.062 24 residues pruned to eliminate duplicates X: 6 7.143 1.820 0.423 0.727 0.800 0.600 CA 1.256 Y: 21 15.767 1.979 0.349 0.688 0.900 0.550 CB 1.236 9 residues pruned to eliminate duplicates Z: 12 10.072 1.931 0.249 0.863 1.000 0.727 CB 0.924 12 residues pruned to eliminate duplicates Z: 12 16.146 1.901 0.469 0.816 1.000 0.455 CB 1.325 12 residues pruned to eliminate duplicates Z: 10 8.567 1.729 0.582 0.614 0.778 0.556 CB 1.206 Z: 21 9.102 1.931 0.260 0.261 0.800 0.450 CA 1.374 7 residues pruned to eliminate duplicates Z: 8 5.364 1.785 0.038 0.517 0.857 0.714 CB 1.255 Z: 8 6.019 1.771 0.265 0.400 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 11 7.411 1.649 0.164 0.579 1.000 0.600 CB 1.132 Z: 25 23.744 1.995 0.660 0.831 0.958 0.792 CA 1.148 25 residues pruned to eliminate duplicates Z: 10 9.113 1.827 0.150 0.753 1.000 0.667 CA 1.154 Z: 12 15.427 1.951 0.467 0.818 0.909 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 23 14.603 1.972 0.480 0.840 0.955 0.818 CA 0.834 23 residues pruned to eliminate duplicates Z: 15 10.885 1.798 0.496 0.708 0.857 0.500 CB 1.045 13 residues pruned to eliminate duplicates Z: 9 8.823 1.896 0.216 0.465 1.000 0.625 CB 1.402 Z: 20 24.061 1.974 0.567 0.860 0.947 0.842 CB 1.386 20 residues pruned to eliminate duplicates Z: 23 21.115 1.894 0.490 0.844 0.955 0.773 CA 1.243 23 residues pruned to eliminate duplicates Z: 22 9.141 1.833 0.330 0.318 0.714 0.381 CB 1.400 20 residues pruned to eliminate duplicates Z: 13 10.059 1.736 0.598 0.492 0.833 0.583 CA 1.266 13 residues pruned to eliminate duplicates Z: 12 5.569 1.706 0.138 0.343 0.818 0.364 CB 1.254 8 residues pruned to eliminate duplicates Z: 21 22.117 1.928 0.593 0.880 0.900 0.750 CB 1.296 21 residues pruned to eliminate duplicates Z: 21 21.462 1.941 0.591 0.846 0.950 0.450 CA 1.215 21 residues pruned to eliminate duplicates Z: 18 19.285 2.076 0.423 0.767 0.882 0.529 CB 1.415 18 residues pruned to eliminate duplicates Z: 11 12.442 1.851 0.610 0.750 1.000 0.500 CA 1.056 10 residues pruned to eliminate duplicates Z: 12 11.513 1.674 0.777 0.791 0.818 0.545 CB 1.105 12 residues pruned to eliminate duplicates Z: 13 10.053 1.900 0.232 0.637 0.833 0.583 CA 1.309 11 residues pruned to eliminate duplicates Z: 12 8.304 1.708 0.631 0.399 0.818 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 9 5.003 1.763 0.655 0.321 0.625 0.250 CB 1.182 Z: 9 8.578 1.881 0.016 0.780 1.000 0.625 CA 1.241 Z: 22 23.502 2.153 0.495 0.652 0.905 0.667 CB 1.528 13 residues pruned to eliminate duplicates Z: 10 8.054 1.689 0.321 0.772 0.889 0.667 CA 1.065 9 residues pruned to eliminate duplicates Z: 10 5.591 1.777 0.163 0.813 0.778 0.667 CA 0.883 10 residues pruned to eliminate duplicates Z: 13 8.082 1.729 0.109 0.587 1.000 0.583 CB 1.118 Z: 7 4.177 1.758 0.081 0.673 0.833 0.667 CB 0.918 Z: 19 14.831 1.918 0.456 0.844 0.944 0.611 CA 0.986 19 residues pruned to eliminate duplicates Z: 16 11.033 1.646 0.759 0.695 0.733 0.467 CB 1.123 16 residues pruned to eliminate duplicates Z: 22 18.673 1.877 0.516 0.778 0.857 0.571 CA 1.307 25 residues pruned to eliminate duplicates Z: 11 11.006 1.860 0.237 0.736 0.900 0.700 CA 1.360 11 residues pruned to eliminate duplicates Z: 16 13.502 1.939 0.512 0.400 0.933 0.600 CB 1.416 23 residues pruned to eliminate duplicates Z: 13 13.774 1.704 0.964 0.815 1.000 0.750 CA 0.903 13 residues pruned to eliminate duplicates Z: 7 6.990 1.526 0.405 0.850 1.000 0.833 N 0.986 7 residues pruned to eliminate duplicates Z: 22 22.654 1.906 0.512 0.852 0.905 0.810 CA 1.402 22 residues pruned to eliminate duplicates Z: 6 2.855 1.815 0.229 0.466 0.800 0.800 CB 0.740 Z: 14 11.573 1.770 0.401 0.835 0.846 0.692 CA 1.146 13 residues pruned to eliminate duplicates Z: 17 9.445 1.585 0.289 0.813 1.000 0.688 CB 0.880 Z: 10 4.369 1.347 0.198 0.625 1.000 0.444 C 0.802 Z: 10 11.503 1.954 0.170 0.824 0.889 0.556 CB 1.424 10 residues pruned to eliminate duplicates Z: 13 8.229 2.044 0.247 0.377 0.917 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 2.651 1.582 -0.094 0.608 1.000 0.400 CB 0.746 Z: 12 14.262 1.766 1.088 0.813 1.000 0.727 CA 0.888 Z: 11 7.480 1.653 0.613 0.426 0.800 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 9 7.798 1.872 0.677 0.634 0.750 0.750 CB 1.033 5 residues pruned to eliminate duplicates 7 1.784 1.373 0.340 0.697 0.833 0.667 CB 0.397 ? Z: 11 14.883 1.861 0.517 0.794 1.000 0.500 CA 1.288 11 residues pruned to eliminate duplicates Z: 19 12.475 1.633 0.322 0.787 0.944 0.722 CB 1.120 16 residues pruned to eliminate duplicates Z: 8 8.299 1.861 0.783 0.864 1.000 0.857 CB 0.693 8 residues pruned to eliminate duplicates Z: 20 12.776 1.939 0.461 0.350 0.895 0.526 CB 1.361 18 residues pruned to eliminate duplicates Z: 16 14.243 2.031 0.523 0.820 0.867 0.400 CB 1.039 16 residues pruned to eliminate duplicates Z: 20 20.032 1.925 0.496 0.786 1.000 0.684 CA 1.241 15 residues pruned to eliminate duplicates Z: 12 7.380 1.716 0.389 0.435 0.727 0.545 CB 1.374 15 residues pruned to eliminate duplicates Z: 16 8.327 1.524 0.358 0.480 0.933 0.733 CB 1.136 Z: 7 3.231 1.774 0.277 0.418 0.667 0.333 CB 0.951 Z: 19 17.717 2.051 0.476 0.601 0.944 0.667 CB 1.327 19 residues pruned to eliminate duplicates Z: 11 17.753 1.910 0.480 0.899 1.000 1.000 CB 1.420 11 residues pruned to eliminate duplicates Z: 9 6.522 1.736 0.000 0.841 0.875 0.500 CA 1.132 9 residues pruned to eliminate duplicates Z: 8 10.731 1.811 0.646 0.746 1.000 0.857 CA 1.092 8 residues pruned to eliminate duplicates Z: 7 8.205 2.100 0.069 0.701 1.000 0.500 CB 1.242 7 residues pruned to eliminate duplicates Z: 10 9.635 1.772 0.456 0.843 0.889 0.667 CB 1.043 12 residues pruned to eliminate duplicates Z: 25 21.751 1.963 0.611 0.830 0.958 0.792 CA 1.101 25 residues pruned to eliminate duplicates Z: 11 5.903 1.704 -0.255 0.648 1.000 0.800 N 1.281 Z: 11 4.764 1.441 0.410 0.451 0.700 0.400 CA 1.114 5 residues pruned to eliminate duplicates Z: 9 5.021 1.566 0.152 0.595 1.000 0.250 CB 0.899 Z: 6 6.430 2.052 -0.254 0.873 1.000 1.000 CB 1.368 6 residues pruned to eliminate duplicates Z: 7 6.989 1.761 0.432 0.868 1.000 0.667 CB 0.827 7 residues pruned to eliminate duplicates Z: 9 18.017 2.122 0.772 0.854 1.000 0.750 CA 1.251 9 residues pruned to eliminate duplicates Z: 21 19.631 1.926 0.526 0.696 0.950 0.800 CA 1.315 21 residues pruned to eliminate duplicates Z: 11 15.988 1.961 0.727 0.808 0.900 0.800 CB 1.269 11 residues pruned to eliminate duplicates Z: 6 9.371 2.020 0.394 0.606 1.000 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 8 3.732 1.811 0.040 0.477 0.714 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 3.910 1.601 -0.231 0.783 1.000 0.800 N 1.107 6 residues pruned to eliminate duplicates Z: 16 14.103 1.543 0.762 0.709 0.933 0.267 CB 1.187 13 residues pruned to eliminate duplicates Z: 8 7.567 1.607 0.352 0.583 0.857 0.857 CA 1.418 8 residues pruned to eliminate duplicates Z: 14 24.984 1.988 1.115 0.914 1.000 0.385 CB 1.166 14 residues pruned to eliminate duplicates Z: 9 11.466 1.884 0.289 0.902 1.000 1.000 CA 1.191 9 residues pruned to eliminate duplicates Z: 7 6.814 1.867 0.216 0.502 0.833 0.667 CB 1.468 7 residues pruned to eliminate duplicates Z: 9 7.146 1.776 -0.139 0.668 1.000 0.750 CB 1.413 9 residues pruned to eliminate duplicates Z: 24 22.237 1.876 0.549 0.834 0.913 0.652 CA 1.310 24 residues pruned to eliminate duplicates Z: 16 21.435 1.763 0.608 0.935 1.000 0.800 CA 1.360 22 residues pruned to eliminate duplicates Z: 24 25.821 1.949 0.991 0.854 0.957 0.739 CA 1.072 24 residues pruned to eliminate duplicates Z: 6 7.591 1.798 0.251 0.620 1.000 0.400 CB 1.347 Z: 27 18.841 1.878 0.628 0.773 0.885 0.615 CA 1.074 27 residues pruned to eliminate duplicates Z: 19 17.326 2.022 0.391 0.594 0.944 0.778 CB 1.404 19 residues pruned to eliminate duplicates Z: 8 5.106 1.600 0.045 0.617 0.857 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 6 2.904 1.452 0.292 0.472 0.800 0.600 CB 0.890 Z: 10 14.421 1.952 0.550 0.871 1.000 0.667 CA 1.159 10 residues pruned to eliminate duplicates Z: 10 13.997 1.985 0.648 0.869 1.000 0.889 CA 1.042 10 residues pruned to eliminate duplicates Z: 6 3.623 1.366 0.498 0.726 0.800 0.400 CB 0.807 Z: 7 10.946 1.829 0.256 0.756 1.000 0.833 CB 1.550 7 residues pruned to eliminate duplicates Z: 18 20.863 2.018 0.573 0.737 0.882 0.765 CB 1.460 18 residues pruned to eliminate duplicates Z: 6 3.746 1.676 0.445 0.327 0.800 0.600 CB 1.045 Z: 13 14.748 1.823 0.566 0.905 1.000 0.917 CB 1.062 13 residues pruned to eliminate duplicates Z: 15 15.935 1.771 0.657 0.845 0.857 0.357 CA 1.258 15 residues pruned to eliminate duplicates Z: 8 6.575 1.600 0.270 0.794 1.000 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 6 2.595 1.701 -0.279 0.850 0.800 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 12 8.864 1.736 0.084 0.540 1.000 0.545 CB 1.366 11 residues pruned to eliminate duplicates Z: 8 6.769 1.898 -0.070 0.690 0.857 0.714 CB 1.421 8 residues pruned to eliminate duplicates Z: 20 12.790 1.948 0.321 0.314 0.947 0.526 CB 1.479 15 residues pruned to eliminate duplicates Z: 9 5.116 1.553 0.365 0.482 0.750 0.375 CA 1.159 9 residues pruned to eliminate duplicates Z: 6 5.382 2.010 0.337 0.739 1.000 0.800 CA 0.723 6 residues pruned to eliminate duplicates Z: 19 20.686 1.985 0.459 0.875 1.000 0.944 CB 1.225 19 residues pruned to eliminate duplicates Z: 9 2.126 1.461 0.579 0.198 0.750 0.375 CB 0.622 9 residues pruned to eliminate duplicates Z: 7 4.233 1.844 0.226 0.232 0.833 0.500 CB 1.252 6 residues pruned to eliminate duplicates Z: 10 6.968 1.389 0.514 0.694 1.000 0.778 N 0.924 Z: 8 8.233 1.689 0.257 0.679 0.857 0.429 CA 1.451 Z: 12 6.757 1.583 0.501 0.842 0.909 0.727 CB 0.703 12 residues pruned to eliminate duplicates Z: 8 3.650 1.494 0.196 0.423 0.714 0.429 CB 1.172 9 residues pruned to eliminate duplicates Z: 30 21.482 1.942 0.580 0.862 0.966 0.621 CA 0.989 30 residues pruned to eliminate duplicates Z: 11 12.630 1.869 0.540 0.883 1.000 0.700 CA 1.003 11 residues pruned to eliminate duplicates Z: 6 2.491 1.633 0.538 0.295 0.600 0.400 CB 0.930 Z: 7 9.054 1.859 0.405 0.787 1.000 0.833 CA 1.100 Z: 11 6.488 1.621 0.216 0.418 0.900 0.200 CB 1.260 10 residues pruned to eliminate duplicates Z: 10 5.046 1.453 0.276 0.443 0.889 0.444 C 1.082 6 residues pruned to eliminate duplicates Z: 12 14.459 1.903 1.001 0.828 0.909 0.545 CA 0.948 12 residues pruned to eliminate duplicates Z: 6 4.928 1.672 0.497 0.609 0.800 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 29 32.938 2.034 0.938 0.849 0.929 0.500 CA 1.261 29 residues pruned to eliminate duplicates Z: 16 12.818 1.882 0.465 0.812 0.733 0.533 CA 1.249 16 residues pruned to eliminate duplicates Z: 7 5.096 1.440 0.523 0.673 0.833 0.667 N 0.970 7 residues pruned to eliminate duplicates Z: 34 30.810 2.005 0.793 0.887 0.939 0.515 CA 1.144 34 residues pruned to eliminate duplicates Z: 6 8.383 1.769 0.473 0.795 1.000 1.000 N 1.111 7 residues pruned to eliminate duplicates Z: 17 8.445 1.845 0.045 0.450 0.875 0.438 CB 1.317 17 residues pruned to eliminate duplicates Z: 24 23.239 1.986 0.705 0.848 0.913 0.609 CA 1.162 24 residues pruned to eliminate duplicates Z: 7 4.295 1.582 -0.149 0.566 1.000 0.500 C 1.222 7 residues pruned to eliminate duplicates Z: 18 8.932 1.788 0.219 0.371 0.824 0.412 CB 1.386 18 residues pruned to eliminate duplicates Z: 14 9.112 1.559 0.792 0.783 0.769 0.385 CB 0.917 14 residues pruned to eliminate duplicates Z: 9 10.007 1.749 0.347 0.689 1.000 0.750 CB 1.263 Z: 18 22.697 1.877 0.961 0.866 1.000 0.765 CA 1.095 18 residues pruned to eliminate duplicates Z: 9 6.846 1.707 0.363 0.519 1.000 0.625 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 7.283 1.833 0.353 0.742 1.000 0.714 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 7.143 1.472 0.797 0.841 1.000 0.833 CB 0.822 Z: 12 12.855 1.879 0.478 0.793 0.909 0.545 CA 1.188 12 residues pruned to eliminate duplicates Z: 6 8.516 1.692 0.521 0.781 1.000 0.800 CB 1.155 13 residues pruned to eliminate duplicates Z: 7 3.168 1.277 0.423 0.594 0.667 0.500 N 0.976 6 residues pruned to eliminate duplicates Z: 7 8.097 1.513 0.415 0.798 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 9 4.367 1.601 0.238 0.295 0.875 0.375 CB 1.119 Z: 7 2.721 1.265 0.046 0.655 0.833 0.500 CB 0.872 Z: 7 2.231 1.327 0.324 0.283 0.833 0.333 CB 0.794 Z: 6 2.531 1.469 0.092 0.336 0.800 0.600 C 1.055 Z: 8 3.192 1.448 0.340 0.464 0.714 0.429 CA 0.903 Z: 8 6.283 1.828 0.181 0.632 0.857 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 14 12.930 2.013 0.382 0.364 1.000 0.692 CA 1.492 14 residues pruned to eliminate duplicates Z: 15 13.017 1.858 0.508 0.788 0.929 0.571 CB 1.039 15 residues pruned to eliminate duplicates Z: 7 3.073 1.551 0.328 0.247 0.833 0.500 CB 0.978 Z: 8 8.406 1.839 0.297 0.726 1.000 0.714 CA 1.086 8 residues pruned to eliminate duplicates Z: 11 11.139 1.800 0.743 0.632 0.800 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 7 6.609 1.930 0.377 0.432 1.000 0.500 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 3.916 1.492 0.283 0.398 1.000 0.500 CB 0.930 Z: 8 9.341 2.120 0.356 0.598 1.000 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 10 7.168 1.754 0.271 0.685 0.889 0.556 CB 1.017 10 residues pruned to eliminate duplicates Z: 17 18.583 1.659 0.801 0.806 0.938 0.500 N 1.270 20 residues pruned to eliminate duplicates Z: 24 10.393 1.834 0.463 0.253 0.870 0.435 CB 1.233 21 residues pruned to eliminate duplicates Z: 6 2.231 1.369 0.263 0.620 0.800 0.600 CB 0.643 Z: 8 2.105 1.558 0.137 0.201 0.714 0.429 CB 0.897 8 residues pruned to eliminate duplicates Z: 12 6.381 1.531 0.545 0.306 0.909 0.182 N 1.111 12 residues pruned to eliminate duplicates Z: 9 5.489 1.377 0.669 0.885 0.875 0.750 CB 0.697 8 1.114 1.371 0.059 0.202 0.714 0.429 CB 0.578 ? Z: 21 22.458 1.714 0.722 0.906 0.950 0.600 N 1.273 22 residues pruned to eliminate duplicates Z: 8 4.616 1.483 0.530 0.267 0.857 0.286 CA 1.169 Z: 6 4.495 1.699 0.408 0.409 1.000 0.400 CA 0.924 5 residues pruned to eliminate duplicates 6 1.916 1.453 0.023 0.464 0.800 0.600 CB 0.747 ? Z: 8 5.925 1.488 0.281 0.749 0.857 0.571 CA 1.097 7 residues pruned to eliminate duplicates Z: 12 4.988 1.678 -0.033 0.735 0.727 0.455 CA 1.032 12 residues pruned to eliminate duplicates Z: 6 2.952 1.449 0.761 0.299 0.800 0.600 N 0.809 Z: 8 2.880 1.336 0.475 0.219 0.714 0.429 CA 1.076 Z: 26 20.291 2.012 0.341 0.618 0.960 0.560 CA 1.402 28 residues pruned to eliminate duplicates Z: 18 10.272 1.586 0.347 0.765 0.941 0.765 CA 0.980 18 residues pruned to eliminate duplicates Z: 6 7.129 1.636 0.534 0.713 1.000 1.000 CB 1.047 Z: 8 2.176 1.300 0.583 0.224 0.714 0.286 CB 0.773 Z: 10 7.334 1.679 0.089 0.608 1.000 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 6 3.313 1.446 -0.248 0.646 1.000 0.800 C 1.189 Z: 7 3.104 1.570 -0.001 0.548 0.833 0.500 CB 0.926 Z: 9 11.127 1.833 1.081 0.877 1.000 0.750 CA 0.749 9 residues pruned to eliminate duplicates Z: 16 16.335 1.862 0.772 0.808 0.800 0.533 CA 1.222 16 residues pruned to eliminate duplicates Z: 6 4.340 1.607 0.051 0.612 0.800 0.800 N 1.292 Z: 8 2.363 1.341 0.819 0.364 0.857 0.571 CB 0.494 Z: 8 7.032 1.561 0.156 0.796 0.857 0.857 CA 1.325 Z: 20 9.409 1.946 0.139 0.566 0.789 0.421 CA 1.157 20 residues pruned to eliminate duplicates Z: 10 5.756 1.719 0.287 0.514 0.889 0.556 CB 0.963 10 residues pruned to eliminate duplicates Z: 7 3.508 1.666 0.628 0.294 0.500 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 3.007 1.378 0.918 0.233 0.833 0.500 CB 0.760 Z: 6 3.390 1.414 0.320 0.807 0.800 0.800 CB 0.777 Z: 12 7.125 1.828 0.382 0.423 0.909 0.545 CB 1.014 13 residues pruned to eliminate duplicates Z: 10 7.443 1.918 0.172 0.583 0.778 0.667 CA 1.310 10 residues pruned to eliminate duplicates Z: 12 6.896 1.956 0.353 0.538 0.818 0.636 CA 0.925 12 residues pruned to eliminate duplicates Z: 6 2.492 1.539 0.219 0.459 1.000 0.400 CB 0.619 6 residues pruned to eliminate duplicates Z: 6 5.419 1.593 0.632 0.546 0.800 0.800 N 1.114 7 1.352 1.384 0.073 0.400 0.667 0.500 N 0.619 ? Z: 10 12.753 1.897 0.426 0.891 1.000 0.889 CA 1.130 10 residues pruned to eliminate duplicates Z: 7 4.529 1.221 0.598 0.423 1.000 0.667 CA 1.027 Z: 8 4.153 2.010 0.239 0.234 0.714 0.429 CA 1.202 8 residues pruned to eliminate duplicates Z: 10 6.700 1.538 0.266 0.522 0.889 0.778 CB 1.262 10 residues pruned to eliminate duplicates Z: 13 9.224 1.741 0.413 0.829 0.833 0.417 CB 0.977 13 residues pruned to eliminate duplicates Z: 16 28.284 2.254 0.756 0.697 1.000 0.800 CB 1.542 28 residues pruned to eliminate duplicates Z: 13 14.414 1.765 0.490 0.912 1.000 0.750 CB 1.120 13 residues pruned to eliminate duplicates Z: 9 5.279 1.613 0.322 0.522 1.000 0.625 CB 0.857 9 residues pruned to eliminate duplicates Z: 8 3.126 1.510 0.280 0.323 0.857 0.571 CB 0.866 Z: 12 8.665 1.619 -0.004 0.726 1.000 0.909 CB 1.321 10 residues pruned to eliminate duplicates Z: 7 2.671 1.682 0.356 0.385 0.500 0.333 CB 1.080 Z: 6 3.545 1.423 0.870 0.384 0.800 0.400 CB 0.842 Z: 13 3.874 1.414 0.285 0.366 0.833 0.583 CA 0.853 6 1.406 1.247 0.320 0.464 0.600 0.400 CA 0.660 ? Z: 11 9.346 1.865 0.207 0.824 0.800 0.600 CA 1.239 11 residues pruned to eliminate duplicates Z: 12 8.012 1.777 0.086 0.623 0.818 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 8 3.079 1.545 0.479 0.274 0.714 0.571 CA 0.922 Z: 11 3.883 1.572 -0.100 0.460 0.800 0.300 CB 1.130 Z: 9 2.763 1.545 0.513 0.239 0.875 0.500 N 0.646 9 residues pruned to eliminate duplicates Z: 6 3.396 1.776 0.066 0.527 1.000 0.600 CB 0.781 6 residues pruned to eliminate duplicates Z: 13 7.821 1.605 0.489 0.599 1.000 0.667 CB 0.859 13 residues pruned to eliminate duplicates Z: 16 23.301 1.888 0.894 0.830 0.933 0.667 CA 1.355 16 residues pruned to eliminate duplicates Z: 8 4.185 1.501 0.472 0.439 0.857 0.571 CB 0.889 Using tripeptides from previous cycle as seeds Z: 6 4.144 1.714 0.280 0.341 0.800 0.600 CB 1.257 Z: 6 4.971 1.491 0.633 0.452 1.000 0.400 N 0.959 6 residues pruned to eliminate duplicates Z: 16 11.726 2.042 0.358 0.442 0.867 0.667 N 1.337 16 residues pruned to eliminate duplicates Z: 21 13.877 2.031 0.238 0.481 0.950 0.450 CB 1.324 21 residues pruned to eliminate duplicates Z: 20 16.646 2.045 0.424 0.547 0.947 0.684 CB 1.322 29 residues pruned to eliminate duplicates Z: 12 18.400 1.913 0.730 0.734 1.000 0.727 CB 1.359 18 residues pruned to eliminate duplicates Z: 11 12.740 1.842 0.655 0.749 0.900 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 24 15.357 1.979 0.385 0.485 0.957 0.522 CB 1.240 21 residues pruned to eliminate duplicates Z: 12 7.888 1.785 0.634 0.569 0.818 0.364 CB 0.932 12 residues pruned to eliminate duplicates Z: 41 24.094 2.018 0.604 0.455 0.900 0.600 CB 1.369 50 residues pruned to eliminate duplicates Z: 12 10.610 1.886 0.573 0.610 0.727 0.455 CB 1.336 12 residues pruned to eliminate duplicates Z: 44 19.724 1.984 0.423 0.410 0.907 0.372 CB 1.291 44 residues pruned to eliminate duplicates Z: 30 17.996 1.990 0.506 0.490 0.897 0.517 CB 1.257 30 residues pruned to eliminate duplicates Z: 26 17.409 1.997 0.490 0.525 0.920 0.560 CB 1.241 26 residues pruned to eliminate duplicates Z: 38 14.830 1.915 0.376 0.445 0.865 0.405 CB 1.133 38 residues pruned to eliminate duplicates Z: 30 15.663 1.968 0.392 0.505 0.897 0.379 CB 1.179 30 residues pruned to eliminate duplicates Z: 16 5.978 1.881 0.335 0.084 0.800 0.533 CB 1.315 16 residues pruned to eliminate duplicates Z: 8 3.210 1.875 0.198 0.071 0.857 0.143 CB 1.103 8 residues pruned to eliminate duplicates Z: 11 5.616 1.929 0.101 0.255 0.800 0.300 CB 1.384 11 residues pruned to eliminate duplicates Z: 17 11.745 2.013 0.412 0.328 0.875 0.562 CB 1.426 17 residues pruned to eliminate duplicates Z: 21 11.157 1.886 0.377 0.300 0.800 0.550 N 1.500 21 residues pruned to eliminate duplicates Z: 16 13.658 2.016 0.544 0.324 0.867 0.533 CB 1.586 17 residues pruned to eliminate duplicates Z: 8 7.374 1.927 0.432 0.482 0.714 0.571 CA 1.440 8 residues pruned to eliminate duplicates Z: 16 11.726 2.048 0.405 0.338 0.800 0.600 CA 1.570 16 residues pruned to eliminate duplicates Z: 20 14.276 1.962 0.354 0.288 1.000 0.632 CB 1.564 20 residues pruned to eliminate duplicates Z: 6 3.374 1.530 0.096 0.442 0.800 0.400 CB 1.194 Z: 6 4.147 1.664 0.119 0.306 1.000 0.600 CA 1.236 6 residues pruned to eliminate duplicates Z: 9 11.136 1.879 0.645 0.484 0.875 0.500 N 1.480 9 residues pruned to eliminate duplicates Z: 9 14.502 1.980 0.716 0.670 0.875 0.750 N 1.474 10 residues pruned to eliminate duplicates Z: 6 3.630 1.433 0.429 0.409 0.800 0.600 CA 1.091 5 residues pruned to eliminate duplicates Z: 13 14.849 1.849 0.432 0.811 1.000 0.667 CA 1.235 13 residues pruned to eliminate duplicates Z: 14 13.677 1.797 0.639 0.772 0.923 0.385 CA 1.097 14 residues pruned to eliminate duplicates Z: 16 13.752 1.922 0.580 0.582 0.800 0.467 CA 1.351 16 residues pruned to eliminate duplicates Z: 14 14.542 1.864 0.769 0.606 0.846 0.385 CA 1.307 14 residues pruned to eliminate duplicates Z: 14 15.015 1.944 0.620 0.629 0.846 0.231 CB 1.384 14 residues pruned to eliminate duplicates Z: 20 10.592 1.716 0.409 0.484 0.947 0.421 CB 1.079 13 residues pruned to eliminate duplicates Z: 9 8.103 1.884 0.435 0.509 0.875 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 8 5.783 1.915 0.322 0.526 0.714 0.429 CB 1.179 8 residues pruned to eliminate duplicates Z: 9 7.930 1.838 0.584 0.563 0.750 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 12 7.864 1.756 0.567 0.496 0.727 0.455 CA 1.189 17 residues pruned to eliminate duplicates Z: 14 16.624 1.848 0.527 0.854 1.000 0.462 CA 1.207 14 residues pruned to eliminate duplicates Z: 13 18.889 1.973 0.694 0.709 0.917 0.667 CA 1.471 13 residues pruned to eliminate duplicates Z: 18 12.524 1.895 0.435 0.572 0.882 0.529 CA 1.182 18 residues pruned to eliminate duplicates Z: 12 8.522 1.987 0.394 0.519 0.818 0.545 CA 1.113 12 residues pruned to eliminate duplicates Z: 21 8.958 1.891 0.332 0.452 0.900 0.650 CA 0.928 21 residues pruned to eliminate duplicates Z: 20 11.835 1.891 0.494 0.583 0.895 0.579 CA 0.992 20 residues pruned to eliminate duplicates Z: 25 18.794 1.983 0.499 0.647 0.917 0.708 CA 1.227 25 residues pruned to eliminate duplicates Z: 12 13.058 1.964 0.288 0.829 0.909 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 28 18.623 1.952 0.530 0.547 0.889 0.556 CB 1.289 27 residues pruned to eliminate duplicates Z: 13 13.198 1.920 0.356 0.808 0.917 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 19 14.552 1.973 0.493 0.588 0.833 0.667 CA 1.285 19 residues pruned to eliminate duplicates Z: 24 19.575 2.012 0.517 0.592 0.957 0.652 CA 1.281 26 residues pruned to eliminate duplicates Z: 14 16.595 1.924 0.811 0.729 0.846 0.615 CB 1.269 14 residues pruned to eliminate duplicates Z: 21 14.836 1.911 0.431 0.683 0.950 0.650 CA 1.079 21 residues pruned to eliminate duplicates Z: 10 3.887 1.632 0.439 0.439 0.667 0.333 CB 0.881 7 residues pruned to eliminate duplicates Z: 6 4.184 1.500 0.576 0.725 0.800 0.400 CB 0.808 6 residues pruned to eliminate duplicates Z: 7 3.394 1.857 0.061 0.381 1.000 0.000 CA 0.799 10 residues pruned to eliminate duplicates Z: 11 13.083 1.823 0.579 0.883 1.000 0.900 CA 1.039 11 residues pruned to eliminate duplicates Z: 11 9.520 1.906 0.354 0.631 0.900 0.500 CA 1.146 11 residues pruned to eliminate duplicates Z: 10 17.480 2.108 0.729 0.749 1.000 0.667 CA 1.280 10 residues pruned to eliminate duplicates Z: 15 13.110 1.984 0.680 0.658 0.857 0.429 CB 1.059 15 residues pruned to eliminate duplicates Z: 16 12.495 1.932 0.489 0.586 0.933 0.333 CB 1.107 16 residues pruned to eliminate duplicates Z: 11 14.789 2.034 0.694 0.710 0.900 0.800 CA 1.246 11 residues pruned to eliminate duplicates Z: 12 15.106 2.004 0.559 0.635 1.000 0.364 CA 1.285 12 residues pruned to eliminate duplicates Z: 38 22.441 1.903 0.484 0.619 1.000 0.730 CA 1.167 37 residues pruned to eliminate duplicates Z: 6 8.637 1.628 0.809 0.825 1.000 1.000 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 2.376 1.615 0.739 0.779 0.800 0.800 CB 0.370 6 residues pruned to eliminate duplicates Z: 17 13.108 1.847 0.522 0.585 0.875 0.562 CA 1.227 17 residues pruned to eliminate duplicates Z: 10 6.363 1.794 -0.006 0.575 0.889 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 17 12.824 1.977 0.155 0.510 1.000 0.625 CB 1.389 17 residues pruned to eliminate duplicates Z: 19 10.986 1.900 0.156 0.412 0.944 0.556 CB 1.368 19 residues pruned to eliminate duplicates Z: 19 11.042 1.904 0.282 0.438 0.889 0.611 CB 1.278 19 residues pruned to eliminate duplicates Z: 31 14.458 1.854 0.380 0.391 0.900 0.500 CA 1.287 31 residues pruned to eliminate duplicates Z: 36 21.864 1.933 0.300 0.584 0.943 0.629 CB 1.438 36 residues pruned to eliminate duplicates Z: 17 12.658 1.973 0.220 0.422 0.938 0.438 CB 1.521 17 residues pruned to eliminate duplicates Z: 21 16.302 1.935 0.225 0.576 0.950 0.350 CB 1.504 21 residues pruned to eliminate duplicates Z: 20 12.242 1.882 0.178 0.480 0.947 0.526 N 1.364 20 residues pruned to eliminate duplicates Z: 31 18.091 1.875 0.377 0.527 0.900 0.500 CB 1.383 31 residues pruned to eliminate duplicates Z: 29 20.911 1.954 0.284 0.583 0.964 0.500 CA 1.508 29 residues pruned to eliminate duplicates Z: 23 17.570 1.970 0.398 0.572 1.000 0.545 CA 1.268 23 residues pruned to eliminate duplicates Z: 20 14.648 1.931 0.436 0.635 0.842 0.579 CA 1.268 20 residues pruned to eliminate duplicates Z: 21 16.377 1.924 0.374 0.615 0.950 0.600 CA 1.307 21 residues pruned to eliminate duplicates Z: 13 7.024 1.826 0.632 0.392 0.667 0.500 CA 1.144 13 residues pruned to eliminate duplicates Z: 23 18.194 1.982 0.517 0.563 0.955 0.364 CA 1.272 23 residues pruned to eliminate duplicates Z: 24 19.612 1.889 0.495 0.616 0.913 0.435 CA 1.421 24 residues pruned to eliminate duplicates Z: 37 24.769 1.966 0.393 0.530 0.972 0.389 CB 1.505 38 residues pruned to eliminate duplicates Z: 16 20.454 1.868 0.796 0.803 0.933 0.533 CA 1.294 16 residues pruned to eliminate duplicates Z: 24 14.741 1.923 0.380 0.577 0.826 0.522 CB 1.302 24 residues pruned to eliminate duplicates Z: 11 10.547 1.889 0.319 0.650 0.800 0.600 CA 1.454 11 residues pruned to eliminate duplicates Z: 11 8.589 1.952 0.285 0.603 0.700 0.400 CA 1.402 11 residues pruned to eliminate duplicates Z: 15 8.409 1.943 0.216 0.463 0.786 0.429 CA 1.257 15 residues pruned to eliminate duplicates Z: 11 9.858 1.966 0.255 0.575 0.800 0.500 N 1.469 11 residues pruned to eliminate duplicates Z: 23 16.808 1.977 0.447 0.568 0.909 0.545 CA 1.290 23 residues pruned to eliminate duplicates Z: 18 12.605 1.949 0.140 0.614 0.941 0.588 CA 1.313 18 residues pruned to eliminate duplicates Z: 17 10.818 1.966 0.052 0.560 0.875 0.562 CA 1.410 17 residues pruned to eliminate duplicates Z: 29 21.185 1.984 0.496 0.661 0.857 0.607 CA 1.356 28 residues pruned to eliminate duplicates Z: 11 6.728 1.893 -0.025 0.611 0.800 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 13 6.411 1.704 0.332 0.387 0.750 0.250 CA 1.226 13 residues pruned to eliminate duplicates Z: 25 20.387 1.977 0.553 0.694 0.958 0.458 CA 1.185 25 residues pruned to eliminate duplicates Z: 33 21.901 1.949 0.510 0.577 0.875 0.500 CA 1.397 29 residues pruned to eliminate duplicates Z: 9 10.994 1.941 0.246 0.868 1.000 1.000 CB 1.174 13 residues pruned to eliminate duplicates Z: 10 8.979 1.876 0.101 0.835 1.000 0.778 CA 1.086 10 residues pruned to eliminate duplicates Z: 11 7.745 1.805 0.379 0.701 0.900 0.600 CA 0.911 11 residues pruned to eliminate duplicates Z: 16 8.847 1.924 0.347 0.413 0.800 0.533 CB 1.207 16 residues pruned to eliminate duplicates Z: 44 25.941 1.968 0.486 0.646 0.860 0.628 CB 1.371 45 residues pruned to eliminate duplicates Z: 7 9.890 1.783 0.554 0.801 1.000 0.833 N 1.121 7 residues pruned to eliminate duplicates Z: 44 24.397 1.922 0.632 0.562 0.860 0.465 CB 1.298 44 residues pruned to eliminate duplicates Z: 15 16.531 1.969 0.505 0.818 0.857 0.643 CB 1.320 15 residues pruned to eliminate duplicates Z: 12 9.426 2.082 0.208 0.622 0.818 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 18 19.996 2.059 0.560 0.784 0.941 0.647 CB 1.249 18 residues pruned to eliminate duplicates Z: 18 17.087 2.055 0.366 0.769 0.941 0.706 CA 1.236 18 residues pruned to eliminate duplicates Z: 12 13.270 1.961 0.172 0.757 1.000 0.636 CB 1.384 12 residues pruned to eliminate duplicates Z: 19 23.211 2.066 0.573 0.755 1.000 0.833 CB 1.341 19 residues pruned to eliminate duplicates Z: 14 22.692 2.127 0.778 0.740 0.923 0.692 CB 1.454 14 residues pruned to eliminate duplicates Z: 18 24.812 2.134 0.540 0.823 1.000 0.882 CB 1.384 18 residues pruned to eliminate duplicates Z: 13 10.296 2.037 0.238 0.677 0.917 0.750 CB 1.093 13 residues pruned to eliminate duplicates Z: 16 15.774 2.039 0.582 0.682 0.867 0.733 CB 1.233 16 residues pruned to eliminate duplicates Z: 19 30.629 2.114 0.734 0.876 0.944 0.833 CB 1.515 19 residues pruned to eliminate duplicates Z: 16 16.537 1.928 0.498 0.767 0.933 0.733 CA 1.250 16 residues pruned to eliminate duplicates Z: 19 22.761 2.125 0.567 0.857 0.944 0.667 CB 1.257 19 residues pruned to eliminate duplicates Z: 11 11.093 2.056 0.485 0.707 0.800 0.200 CA 1.190 11 residues pruned to eliminate duplicates Z: 13 14.595 1.988 0.678 0.682 0.833 0.250 CB 1.282 13 residues pruned to eliminate duplicates Z: 28 30.723 1.999 0.870 0.789 0.889 0.593 CA 1.380 28 residues pruned to eliminate duplicates Z: 13 14.994 1.909 1.068 0.527 0.833 0.417 CA 1.281 13 residues pruned to eliminate duplicates Z: 18 20.937 2.124 0.532 0.801 0.882 0.647 CA 1.360 18 residues pruned to eliminate duplicates Z: 22 22.337 1.981 0.681 0.721 0.952 0.476 CA 1.259 22 residues pruned to eliminate duplicates Z: 26 18.021 1.948 0.575 0.629 0.800 0.480 CB 1.301 26 residues pruned to eliminate duplicates Z: 32 19.538 1.925 0.571 0.616 0.871 0.581 CA 1.194 32 residues pruned to eliminate duplicates Z: 29 20.739 2.026 0.664 0.716 0.786 0.500 CA 1.217 29 residues pruned to eliminate duplicates Z: 15 19.058 1.981 0.739 0.746 0.929 0.571 CA 1.278 15 residues pruned to eliminate duplicates Z: 26 20.595 1.962 0.625 0.833 0.920 0.640 CA 1.053 26 residues pruned to eliminate duplicates Z: 22 17.380 1.995 0.571 0.711 0.762 0.476 CA 1.312 22 residues pruned to eliminate duplicates Z: 23 19.539 2.049 0.675 0.673 0.773 0.318 CA 1.338 23 residues pruned to eliminate duplicates Z: 13 15.405 2.009 0.540 0.724 0.833 0.417 CB 1.409 13 residues pruned to eliminate duplicates Z: 27 18.497 1.884 0.569 0.789 0.923 0.615 CA 1.031 27 residues pruned to eliminate duplicates Z: 29 27.160 2.008 0.891 0.842 0.929 0.571 CA 1.085 29 residues pruned to eliminate duplicates Z: 31 24.841 1.986 0.826 0.793 0.833 0.567 CB 1.161 31 residues pruned to eliminate duplicates Z: 26 24.269 1.984 0.811 0.835 0.840 0.560 CA 1.204 26 residues pruned to eliminate duplicates Z: 27 23.342 1.948 0.928 0.730 0.885 0.269 CA 1.120 27 residues pruned to eliminate duplicates Z: 36 29.670 1.996 0.891 0.822 0.886 0.514 CA 1.134 36 residues pruned to eliminate duplicates Z: 26 29.153 1.973 0.927 0.827 0.920 0.400 CA 1.256 25 residues pruned to eliminate duplicates Z: 28 27.802 2.008 0.862 0.800 0.926 0.481 CB 1.189 28 residues pruned to eliminate duplicates Z: 31 25.129 1.943 0.868 0.720 0.800 0.500 CB 1.295 31 residues pruned to eliminate duplicates Z: 16 21.295 1.858 1.331 0.715 0.800 0.267 CB 1.306 17 residues pruned to eliminate duplicates Z: 10 14.263 1.908 0.920 0.896 1.000 0.667 CA 0.930 10 residues pruned to eliminate duplicates Z: 25 20.052 1.843 0.779 0.828 0.917 0.708 CA 1.025 25 residues pruned to eliminate duplicates Z: 25 19.811 1.897 0.758 0.790 0.833 0.417 CA 1.128 25 residues pruned to eliminate duplicates Z: 8 7.040 1.701 0.759 0.359 0.857 0.429 N 1.208 Z: 12 10.489 1.942 0.278 0.627 0.909 0.545 CA 1.244 17 residues pruned to eliminate duplicates Z: 12 11.532 1.813 0.408 0.719 1.000 0.909 CA 1.118 12 residues pruned to eliminate duplicates Z: 19 8.727 1.778 0.362 0.512 0.944 0.611 CA 0.889 19 residues pruned to eliminate duplicates Z: 10 15.651 1.952 0.669 0.842 1.000 0.778 CA 1.194 10 residues pruned to eliminate duplicates Z: 9 11.857 1.844 0.610 0.782 1.000 0.500 CA 1.102 9 residues pruned to eliminate duplicates Z: 20 10.876 1.778 0.481 0.474 0.842 0.632 CA 1.155 19 residues pruned to eliminate duplicates Z: 9 14.600 1.977 0.657 0.788 1.000 0.750 CA 1.223 9 residues pruned to eliminate duplicates Z: 18 10.550 1.794 0.367 0.506 0.941 0.647 CA 1.102 18 residues pruned to eliminate duplicates Z: 12 6.890 1.852 0.410 0.495 0.727 0.455 CB 1.100 12 residues pruned to eliminate duplicates Z: 8 6.100 1.836 0.719 0.328 1.000 0.429 CA 0.883 5 residues pruned to eliminate duplicates Z: 10 4.720 1.664 0.644 0.396 0.667 0.111 CA 0.962 5 residues pruned to eliminate duplicates Z: 19 14.784 1.724 0.287 0.788 0.944 0.667 CB 1.291 19 residues pruned to eliminate duplicates Z: 16 9.135 1.716 0.170 0.716 1.000 0.733 CB 0.966 16 residues pruned to eliminate duplicates Z: 6 5.842 1.746 0.241 0.833 0.800 0.800 N 1.130 6 residues pruned to eliminate duplicates Z: 6 3.492 1.713 0.176 0.661 1.000 0.800 CA 0.668 6 residues pruned to eliminate duplicates Z: 12 11.245 1.810 0.523 0.788 0.909 0.636 CB 1.051 12 residues pruned to eliminate duplicates Z: 10 10.434 1.777 0.461 0.853 0.889 0.778 N 1.114 11 residues pruned to eliminate duplicates Z: 20 20.679 1.745 0.548 0.869 0.947 0.632 N 1.353 20 residues pruned to eliminate duplicates Z: 13 13.338 1.831 0.534 0.783 0.917 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 9 9.799 1.723 0.960 0.790 0.875 0.375 CB 0.909 9 residues pruned to eliminate duplicates Z: 13 14.706 1.775 0.683 0.659 0.833 0.333 N 1.471 13 residues pruned to eliminate duplicates Z: 19 16.627 1.591 0.774 0.678 0.944 0.444 CA 1.249 19 residues pruned to eliminate duplicates Z: 26 13.500 1.624 0.523 0.474 0.880 0.400 CB 1.273 26 residues pruned to eliminate duplicates Z: 21 14.169 1.677 0.457 0.675 0.900 0.450 CB 1.225 21 residues pruned to eliminate duplicates Z: 17 16.568 1.728 0.752 0.643 0.875 0.375 N 1.367 17 residues pruned to eliminate duplicates Z: 20 19.288 1.765 0.456 0.844 0.947 0.632 CB 1.353 20 residues pruned to eliminate duplicates Z: 20 18.857 1.763 0.504 0.839 0.947 0.579 CA 1.286 20 residues pruned to eliminate duplicates Z: 18 11.734 1.674 0.355 0.727 0.882 0.471 N 1.159 18 residues pruned to eliminate duplicates Z: 22 18.240 1.656 0.468 0.858 1.000 0.619 CA 1.206 22 residues pruned to eliminate duplicates Z: 7 8.466 1.638 0.692 0.592 1.000 0.333 CA 1.142 6 residues pruned to eliminate duplicates Z: 6 4.877 1.695 0.385 0.366 1.000 1.000 CB 1.073 6 residues pruned to eliminate duplicates Z: 20 19.046 2.059 0.615 0.503 0.895 0.526 CA 1.464 19 residues pruned to eliminate duplicates Z: 10 18.133 2.199 0.874 0.570 0.889 0.444 N 1.542 10 residues pruned to eliminate duplicates Z: 28 27.416 2.096 0.647 0.656 0.889 0.630 CB 1.488 27 residues pruned to eliminate duplicates Z: 19 22.216 1.970 0.593 0.716 0.944 0.500 CB 1.452 19 residues pruned to eliminate duplicates Z: 18 19.637 2.161 0.551 0.519 0.941 0.412 CB 1.482 18 residues pruned to eliminate duplicates Z: 29 26.031 2.052 0.584 0.628 0.929 0.536 CB 1.445 30 residues pruned to eliminate duplicates Z: 18 21.733 2.073 0.512 0.741 0.941 0.529 CB 1.441 18 residues pruned to eliminate duplicates Z: 27 28.513 2.167 0.591 0.616 0.923 0.577 CA 1.574 29 residues pruned to eliminate duplicates Z: 18 22.970 2.028 0.814 0.778 0.882 0.529 CB 1.343 18 residues pruned to eliminate duplicates Z: 29 27.213 2.080 0.687 0.587 0.893 0.429 CB 1.510 29 residues pruned to eliminate duplicates Z: 12 11.317 1.937 0.556 0.569 0.909 0.364 CB 1.165 12 residues pruned to eliminate duplicates Z: 25 28.252 2.154 0.562 0.663 0.958 0.667 CB 1.538 25 residues pruned to eliminate duplicates Z: 28 32.027 2.093 0.813 0.612 0.926 0.593 CA 1.577 27 residues pruned to eliminate duplicates Z: 18 20.191 1.989 0.837 0.766 0.824 0.294 CB 1.285 18 residues pruned to eliminate duplicates Z: 13 9.832 1.978 0.181 0.615 0.833 0.500 CB 1.307 12 residues pruned to eliminate duplicates Z: 19 21.561 2.050 0.639 0.747 0.889 0.500 CB 1.364 19 residues pruned to eliminate duplicates Z: 18 28.980 2.143 0.853 0.737 0.941 0.706 CA 1.521 18 residues pruned to eliminate duplicates Z: 32 19.361 1.947 0.589 0.443 0.871 0.452 CB 1.368 32 residues pruned to eliminate duplicates Z: 9 2.922 1.445 0.542 0.424 0.625 0.500 CA 0.803 4 residues pruned to eliminate duplicates Z: 10 8.245 1.537 0.477 0.644 0.889 0.667 CA 1.191 9 residues pruned to eliminate duplicates Z: 8 8.224 1.523 0.826 0.825 0.857 0.714 CA 0.984 8 residues pruned to eliminate duplicates Z: 13 5.194 1.537 0.474 0.447 0.833 0.333 CA 0.839 13 residues pruned to eliminate duplicates Z: 13 7.310 1.582 0.498 0.569 1.000 0.333 CA 0.833 11 residues pruned to eliminate duplicates Z: 8 9.309 1.571 0.569 0.821 1.000 0.571 CA 1.081 8 residues pruned to eliminate duplicates Z: 8 6.683 1.524 0.689 0.827 0.857 0.429 CA 0.863 8 residues pruned to eliminate duplicates Z: 7 4.856 1.491 0.620 0.551 0.833 0.167 CB 0.937 5 residues pruned to eliminate duplicates Z: 9 6.466 1.438 0.653 0.665 1.000 0.500 CA 0.826 7 residues pruned to eliminate duplicates Z: 9 9.094 1.561 0.861 0.815 0.750 0.625 CA 1.122 9 residues pruned to eliminate duplicates Z: 11 6.435 1.464 0.842 0.638 0.700 0.200 CB 0.947 10 residues pruned to eliminate duplicates Z: 6 3.074 1.359 0.510 0.429 1.000 0.600 N 0.721 6 residues pruned to eliminate duplicates 6 1.461 1.629 0.107 0.235 0.600 0.600 CA 0.821 ? Z: 12 6.979 1.429 0.571 0.693 0.727 0.455 CB 1.081 22 residues pruned to eliminate duplicates Z: 11 5.811 1.569 0.259 0.645 0.700 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 12 3.982 1.551 0.538 0.444 0.545 0.364 N 0.977 12 residues pruned to eliminate duplicates Z: 10 4.817 1.638 0.492 0.368 0.556 0.222 CB 1.362 20 residues pruned to eliminate duplicates Z: 6 3.023 1.342 0.346 0.365 0.800 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 10 4.394 1.644 0.274 0.282 0.778 0.556 CA 1.149 5 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 44 E: 8 F: 14 G: 81 H: 23 I: 21 J: 28 K: 16 L: 9 M: 41 CC for partial structure against native data = 22.66 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.500, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.632, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2941 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 539 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.072 2.097 0.454 0.759 0.941 0.765 CB 1.414 B: 12 10.035 1.895 0.587 0.824 0.818 0.455 CB 0.929 12 residues pruned to eliminate duplicates C: 8 13.088 1.818 0.773 0.855 1.000 0.857 CA 1.133 D: 19 17.139 1.839 0.493 0.815 0.889 0.778 CB 1.258 19 residues pruned to eliminate duplicates E: 22 15.873 2.024 0.295 0.484 0.952 0.571 CB 1.411 F: 7 8.163 1.679 0.777 0.743 0.667 0.500 CB 1.348 G: 19 20.690 2.141 0.503 0.513 0.944 0.778 CB 1.584 10 residues pruned to eliminate duplicates H: 8 7.176 1.907 0.529 0.737 0.857 0.571 CA 0.877 I: 9 8.871 1.733 0.918 0.598 0.875 0.750 N 0.982 7 residues pruned to eliminate duplicates J: 16 21.903 1.971 0.583 0.836 1.000 0.800 CB 1.356 16 residues pruned to eliminate duplicates K: 29 20.357 2.027 0.384 0.587 0.929 0.571 CB 1.358 29 residues pruned to eliminate duplicates L: 19 20.340 2.126 0.416 0.615 0.944 0.500 CB 1.513 19 residues pruned to eliminate duplicates M: 13 17.949 1.994 0.701 0.808 0.917 0.500 CA 1.275 8 residues pruned to eliminate duplicates N: 36 27.878 1.991 0.356 0.880 0.943 0.714 CA 1.341 O: 14 15.327 1.822 0.773 0.805 0.769 0.769 CB 1.310 14 residues pruned to eliminate duplicates P: 11 22.867 2.082 0.793 0.859 0.900 0.800 CA 1.584 11 residues pruned to eliminate duplicates Q: 30 25.570 1.980 0.765 0.814 0.897 0.828 CA 1.154 22 residues pruned to eliminate duplicates R: 14 11.713 2.078 0.195 0.574 0.846 0.692 CB 1.440 14 residues pruned to eliminate duplicates S: 13 16.090 1.858 0.778 0.859 1.000 0.917 CB 1.035 T: 8 8.485 1.785 0.526 0.503 0.857 0.714 CB 1.370 8 residues pruned to eliminate duplicates U: 13 6.270 1.769 0.206 0.444 0.833 0.417 CB 1.079 V: 29 24.111 1.889 0.661 0.794 0.857 0.679 CA 1.309 29 residues pruned to eliminate duplicates W: 7 9.268 2.159 0.203 0.773 0.833 0.833 CA 1.373 7 residues pruned to eliminate duplicates X: 17 15.083 2.071 0.306 0.483 0.938 0.625 CB 1.513 Y: 21 10.203 1.935 0.218 0.269 0.850 0.450 CB 1.481 7 residues pruned to eliminate duplicates Z: 24 24.234 1.988 0.706 0.852 1.000 0.522 CA 1.102 24 residues pruned to eliminate duplicates Z: 17 12.217 2.023 0.487 0.318 0.875 0.562 CA 1.419 21 residues pruned to eliminate duplicates Z: 13 17.720 1.892 0.760 0.772 0.833 0.750 CB 1.449 13 residues pruned to eliminate duplicates Z: 11 13.044 1.995 0.470 0.775 0.800 0.500 CB 1.379 11 residues pruned to eliminate duplicates Z: 28 14.518 1.896 0.331 0.509 0.926 0.444 CB 1.185 50 residues pruned to eliminate duplicates Z: 30 24.874 2.015 0.641 0.819 0.931 0.828 CA 1.138 30 residues pruned to eliminate duplicates Z: 7 8.350 1.979 0.116 0.778 1.000 0.833 N 1.208 Z: 14 20.087 1.954 0.545 0.870 0.923 0.692 CB 1.460 14 residues pruned to eliminate duplicates Z: 16 22.406 1.909 0.612 0.883 1.000 0.600 N 1.359 5 residues pruned to eliminate duplicates Z: 11 8.148 1.887 0.502 0.480 1.000 0.700 CB 0.928 Z: 8 6.519 1.704 0.246 0.605 1.000 0.571 N 1.050 Z: 15 14.286 2.093 0.232 0.486 1.000 0.643 CB 1.502 Z: 6 6.475 1.771 0.336 0.584 0.800 0.800 CB 1.412 Z: 9 10.583 1.988 0.268 0.885 1.000 1.000 CB 1.072 Z: 13 4.729 1.735 -0.217 0.500 0.833 0.583 CB 1.206 Z: 8 7.609 1.752 0.248 0.852 0.857 0.857 CA 1.135 8 residues pruned to eliminate duplicates Z: 21 20.766 1.949 0.567 0.864 0.900 0.800 CB 1.238 21 residues pruned to eliminate duplicates Z: 7 7.650 2.095 0.128 0.829 0.833 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 21 25.487 1.986 0.566 0.861 0.950 0.800 CA 1.417 21 residues pruned to eliminate duplicates Z: 15 11.521 1.935 0.339 0.588 0.786 0.571 CB 1.390 15 residues pruned to eliminate duplicates Z: 43 35.820 2.019 0.667 0.848 0.952 0.619 CA 1.280 44 residues pruned to eliminate duplicates Z: 24 21.021 2.058 0.505 0.551 0.957 0.739 CA 1.408 23 residues pruned to eliminate duplicates Z: 11 10.835 1.891 0.366 0.742 0.800 0.400 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 11.497 1.859 0.261 0.796 1.000 0.727 CA 1.141 Z: 7 6.036 1.642 0.318 0.662 0.833 0.833 N 1.176 8 residues pruned to eliminate duplicates Z: 19 19.302 1.902 0.680 0.812 0.889 0.611 CB 1.221 19 residues pruned to eliminate duplicates Z: 12 11.745 1.852 0.292 0.870 1.000 0.727 CB 1.080 11 residues pruned to eliminate duplicates Z: 21 28.013 1.989 0.715 0.837 1.000 0.750 CB 1.373 21 residues pruned to eliminate duplicates Z: 6 4.279 1.741 0.204 0.419 0.800 0.400 CB 1.242 Z: 7 8.911 1.915 0.244 0.687 1.000 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 10 14.399 1.894 0.672 0.865 0.889 0.667 CB 1.249 3 residues pruned to eliminate duplicates Z: 7 4.048 1.759 -0.394 0.789 1.000 0.833 CB 1.204 Z: 11 6.313 1.681 0.083 0.541 1.000 0.400 CB 1.053 7 residues pruned to eliminate duplicates Z: 16 20.311 1.937 0.731 0.800 0.933 0.800 N 1.289 16 residues pruned to eliminate duplicates Z: 19 11.922 1.973 0.282 0.547 0.778 0.667 CB 1.365 19 residues pruned to eliminate duplicates Z: 14 11.686 1.814 0.395 0.845 0.923 0.923 CB 1.032 Z: 6 8.439 1.747 0.488 0.588 1.000 0.800 N 1.335 6 1.775 1.416 0.197 0.384 0.600 0.400 CB 0.883 ? Z: 15 7.924 1.910 0.392 0.333 0.786 0.571 CA 1.216 9 residues pruned to eliminate duplicates Z: 8 6.616 1.791 0.628 0.771 0.857 0.857 CB 0.788 8 residues pruned to eliminate duplicates Z: 23 18.137 1.953 0.485 0.726 0.955 0.682 CA 1.140 18 residues pruned to eliminate duplicates Z: 36 23.879 1.995 0.376 0.568 0.943 0.514 CB 1.460 36 residues pruned to eliminate duplicates Z: 7 3.525 1.713 0.253 0.323 0.667 0.333 N 1.222 5 residues pruned to eliminate duplicates Z: 7 5.620 1.856 0.236 0.603 0.667 0.500 CB 1.360 7 residues pruned to eliminate duplicates Z: 22 19.553 1.886 0.501 0.836 0.905 0.714 CA 1.246 22 residues pruned to eliminate duplicates Z: 8 14.107 1.901 0.722 0.635 1.000 0.714 CA 1.435 9 residues pruned to eliminate duplicates Z: 6 6.497 1.588 0.291 0.708 1.000 0.600 N 1.173 Z: 12 16.782 1.973 0.591 0.836 0.909 0.636 CB 1.327 12 residues pruned to eliminate duplicates Z: 13 9.584 1.856 0.111 0.759 0.917 0.583 CA 1.162 13 residues pruned to eliminate duplicates Z: 11 9.850 1.808 0.539 0.615 0.900 0.500 CA 1.115 11 residues pruned to eliminate duplicates Z: 9 7.940 1.936 -0.071 0.889 1.000 0.875 CB 1.123 9 residues pruned to eliminate duplicates Z: 21 23.947 1.902 0.640 0.837 0.950 0.650 CA 1.352 21 residues pruned to eliminate duplicates Z: 6 6.246 1.705 0.286 0.805 0.800 0.600 C 1.221 6 residues pruned to eliminate duplicates Z: 21 20.861 1.942 0.743 0.864 0.950 0.650 CA 1.064 21 residues pruned to eliminate duplicates Z: 24 31.765 1.944 1.005 0.872 0.957 0.522 CA 1.294 24 residues pruned to eliminate duplicates Z: 11 11.303 1.722 0.349 0.874 1.000 0.900 CA 1.120 Z: 11 19.346 2.073 0.673 0.870 0.900 0.800 CA 1.431 11 residues pruned to eliminate duplicates Z: 9 6.101 1.863 0.423 0.322 0.875 0.500 CA 1.130 11 residues pruned to eliminate duplicates Z: 15 12.817 1.860 0.434 0.745 0.929 0.571 CA 1.111 15 residues pruned to eliminate duplicates Z: 12 6.384 1.769 0.545 0.338 0.818 0.455 CB 1.028 12 residues pruned to eliminate duplicates Z: 16 15.104 1.883 0.568 0.813 0.733 0.400 N 1.373 16 residues pruned to eliminate duplicates Z: 14 15.842 1.673 0.610 0.853 1.000 0.615 CB 1.206 13 residues pruned to eliminate duplicates Z: 8 5.366 1.846 0.872 0.659 0.714 0.714 CB 0.709 8 residues pruned to eliminate duplicates Z: 11 16.798 1.951 0.763 0.831 0.900 0.600 CB 1.289 11 residues pruned to eliminate duplicates Z: 16 11.633 1.694 0.362 0.887 0.867 0.867 CA 1.083 15 residues pruned to eliminate duplicates Z: 11 13.120 1.837 0.601 0.486 1.000 0.800 CB 1.431 9 residues pruned to eliminate duplicates Z: 9 4.115 1.457 0.883 0.332 0.500 0.375 C 1.275 Z: 14 21.182 2.023 0.853 0.848 0.846 0.538 CA 1.374 14 residues pruned to eliminate duplicates Z: 13 4.469 1.553 0.555 0.265 0.833 0.250 CB 0.838 Z: 9 14.068 1.858 0.487 0.842 1.000 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 10 11.107 1.876 0.448 0.817 0.889 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 19.585 2.134 0.748 0.712 0.900 0.700 CA 1.522 11 residues pruned to eliminate duplicates Z: 8 6.998 2.081 -0.093 0.833 0.857 0.571 CA 1.226 8 residues pruned to eliminate duplicates Z: 17 9.079 1.794 0.353 0.400 0.875 0.562 CB 1.187 11 residues pruned to eliminate duplicates Z: 13 15.575 1.874 0.620 0.824 0.917 0.583 CA 1.220 13 residues pruned to eliminate duplicates Z: 9 4.440 1.661 0.182 0.759 0.875 0.875 CA 0.726 9 residues pruned to eliminate duplicates Z: 14 14.445 1.803 0.337 0.915 1.000 0.923 CA 1.175 15 residues pruned to eliminate duplicates Z: 14 18.263 1.866 0.576 0.817 1.000 0.615 CB 1.308 14 residues pruned to eliminate duplicates Z: 6 6.223 1.753 0.605 0.737 0.800 0.400 CB 1.000 6 residues pruned to eliminate duplicates Z: 14 7.362 1.996 -0.017 0.492 0.923 0.538 CB 1.136 11 residues pruned to eliminate duplicates Z: 9 9.255 1.711 -0.081 0.871 1.000 1.000 CA 1.519 Z: 10 8.670 1.935 0.314 0.816 1.000 0.778 CA 0.864 10 residues pruned to eliminate duplicates Z: 16 13.563 1.932 0.322 0.572 0.867 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 7 2.990 1.687 -0.072 0.599 1.000 0.500 CB 0.710 Z: 8 5.405 1.737 0.264 0.449 0.857 0.429 CA 1.144 Z: 18 10.336 1.857 0.330 0.420 0.882 0.412 CB 1.251 18 residues pruned to eliminate duplicates Z: 13 11.256 1.964 0.218 0.465 1.000 0.417 CB 1.407 13 residues pruned to eliminate duplicates Z: 12 7.902 1.961 0.322 0.314 0.909 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 15 14.327 1.645 0.537 0.891 0.929 0.929 CB 1.173 14 residues pruned to eliminate duplicates Z: 9 6.910 1.934 -0.119 0.870 1.000 0.875 CB 1.046 9 residues pruned to eliminate duplicates Z: 22 13.949 2.041 0.214 0.512 0.905 0.619 CB 1.341 22 residues pruned to eliminate duplicates Z: 11 8.481 1.641 0.599 0.432 1.000 0.600 CA 1.097 Z: 11 8.187 1.706 0.825 0.415 0.700 0.400 CA 1.299 24 residues pruned to eliminate duplicates Z: 16 24.571 2.001 0.819 0.894 0.933 0.800 CA 1.340 16 residues pruned to eliminate duplicates Z: 10 11.771 1.797 0.479 0.868 1.000 0.667 CA 1.079 10 residues pruned to eliminate duplicates Z: 10 11.697 1.860 0.008 0.890 1.000 1.000 N 1.497 13 residues pruned to eliminate duplicates Z: 11 11.604 1.796 0.484 0.526 1.000 0.700 CB 1.342 Z: 11 8.988 1.656 0.039 0.765 1.000 0.700 O 1.306 11 residues pruned to eliminate duplicates Z: 12 11.297 1.887 0.346 0.555 1.000 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 8 7.106 1.669 0.750 0.567 1.000 0.429 CA 0.861 Z: 14 11.844 2.069 0.241 0.538 0.923 0.615 CB 1.335 14 residues pruned to eliminate duplicates Z: 15 16.638 1.801 0.511 0.896 1.000 0.714 CB 1.170 16 residues pruned to eliminate duplicates Z: 11 19.205 2.094 0.494 0.868 1.000 0.600 CA 1.419 11 residues pruned to eliminate duplicates Z: 7 3.590 1.706 0.050 0.524 1.000 0.500 CB 0.799 Z: 9 4.425 1.641 0.226 0.585 1.000 0.750 CB 0.716 6 residues pruned to eliminate duplicates Z: 10 4.098 1.452 1.040 0.295 0.778 0.333 CB 0.746 Z: 7 5.323 1.682 0.606 0.325 1.000 0.500 CB 0.975 Z: 6 6.182 1.919 0.489 0.867 1.000 1.000 CB 0.707 Z: 10 3.096 1.742 -0.052 0.511 1.000 0.556 CB 0.618 Z: 8 5.592 1.562 0.506 0.781 0.857 0.714 CB 0.819 Z: 20 22.373 1.960 0.470 0.851 1.000 0.789 CA 1.319 20 residues pruned to eliminate duplicates Z: 7 6.238 1.784 0.144 0.617 0.833 0.500 CB 1.340 Z: 7 4.210 1.405 0.586 0.394 0.833 0.500 CB 1.035 Z: 13 10.136 1.952 0.179 0.787 0.750 0.417 CB 1.317 13 residues pruned to eliminate duplicates Z: 7 12.336 1.856 0.396 0.893 1.000 1.000 CB 1.395 8 residues pruned to eliminate duplicates Z: 14 10.289 1.960 0.268 0.519 0.846 0.615 CB 1.332 14 residues pruned to eliminate duplicates Z: 6 2.840 1.287 0.498 0.441 1.000 0.400 CB 0.700 Z: 8 7.651 2.009 0.238 0.519 0.857 0.571 CB 1.332 8 residues pruned to eliminate duplicates Z: 8 6.376 1.827 0.326 0.481 0.714 0.571 CB 1.420 8 residues pruned to eliminate duplicates Z: 10 17.373 1.884 0.784 0.885 1.000 0.778 CB 1.244 10 residues pruned to eliminate duplicates Z: 8 8.284 1.706 0.254 0.653 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 17 10.223 1.999 0.332 0.277 0.875 0.500 CB 1.412 17 residues pruned to eliminate duplicates Z: 10 5.282 1.634 0.530 0.440 0.667 0.222 CA 1.123 Z: 22 16.576 1.868 0.525 0.818 0.952 0.714 CA 1.012 22 residues pruned to eliminate duplicates Z: 8 9.362 1.741 0.610 0.641 1.000 0.429 CA 1.106 8 residues pruned to eliminate duplicates Z: 10 7.626 1.799 -0.099 0.727 0.889 0.556 CB 1.438 9 residues pruned to eliminate duplicates Z: 11 15.418 2.071 0.238 0.841 1.000 0.600 CA 1.418 12 residues pruned to eliminate duplicates Z: 7 4.357 1.498 0.376 0.362 0.833 0.500 CA 1.202 Z: 13 8.217 1.892 0.141 0.493 0.917 0.500 CB 1.208 13 residues pruned to eliminate duplicates Z: 12 9.574 2.052 0.044 0.473 0.909 0.545 CB 1.523 12 residues pruned to eliminate duplicates Z: 11 9.325 1.630 0.696 0.782 0.800 0.700 CA 1.040 10 residues pruned to eliminate duplicates Z: 13 8.679 1.795 0.424 0.333 0.917 0.667 CB 1.284 13 residues pruned to eliminate duplicates Z: 10 7.367 1.431 0.631 0.855 0.778 0.444 CA 0.999 Z: 10 11.684 1.969 0.539 0.792 0.889 0.667 CA 1.120 10 residues pruned to eliminate duplicates Z: 37 24.344 1.969 0.343 0.608 0.972 0.528 CB 1.424 42 residues pruned to eliminate duplicates Z: 10 12.671 1.753 0.469 0.725 0.889 0.556 C 1.505 10 residues pruned to eliminate duplicates Z: 9 11.173 1.899 0.170 0.786 1.000 0.750 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 11.034 1.808 0.644 0.689 0.900 0.600 CB 1.096 11 residues pruned to eliminate duplicates Z: 9 11.921 1.826 0.759 0.735 0.875 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 16 10.779 1.940 0.316 0.361 0.867 0.467 N 1.461 16 residues pruned to eliminate duplicates Z: 9 10.432 1.914 0.541 0.838 0.875 0.625 CB 1.068 10 residues pruned to eliminate duplicates Z: 18 10.997 1.801 0.500 0.527 0.882 0.706 CA 1.090 12 residues pruned to eliminate duplicates Z: 6 6.325 1.525 0.160 0.802 1.000 0.800 CB 1.228 6 residues pruned to eliminate duplicates Z: 9 3.786 1.603 0.295 0.399 0.750 0.250 CB 0.956 9 residues pruned to eliminate duplicates Z: 10 10.262 1.768 0.548 0.775 1.000 0.667 CA 0.980 9 residues pruned to eliminate duplicates Z: 17 19.504 1.847 0.612 0.858 0.938 0.875 CA 1.286 17 residues pruned to eliminate duplicates Z: 15 21.963 1.971 0.804 0.866 1.000 0.643 CA 1.209 15 residues pruned to eliminate duplicates Z: 6 6.288 1.700 0.279 0.726 1.000 0.800 CA 1.055 6 residues pruned to eliminate duplicates Z: 6 3.089 1.546 0.524 0.300 0.800 0.600 N 0.917 Z: 20 20.032 1.738 0.636 0.812 0.947 0.579 CA 1.300 20 residues pruned to eliminate duplicates Z: 30 25.543 1.959 0.679 0.831 0.966 0.586 CA 1.122 30 residues pruned to eliminate duplicates Z: 16 7.123 1.720 0.527 0.396 0.733 0.467 N 1.066 16 residues pruned to eliminate duplicates Z: 6 5.762 1.618 0.854 0.560 0.800 0.800 CB 1.013 Z: 12 7.547 1.830 0.349 0.319 0.909 0.727 CB 1.238 9 residues pruned to eliminate duplicates 6 1.227 1.519 -0.007 0.594 0.800 0.800 N 0.416 ? Z: 9 7.031 1.434 0.649 0.588 0.875 0.375 C 1.104 Z: 7 5.644 1.869 0.781 0.312 0.667 0.500 CA 1.278 Z: 16 13.349 1.694 0.292 0.872 0.933 0.733 CA 1.230 15 residues pruned to eliminate duplicates Z: 10 12.988 1.866 1.196 0.861 0.889 0.556 CA 0.873 10 residues pruned to eliminate duplicates Z: 11 3.971 1.638 0.666 0.135 0.600 0.300 CB 1.208 Z: 21 8.725 1.886 0.295 0.510 0.800 0.550 CA 0.988 21 residues pruned to eliminate duplicates Z: 7 4.030 1.703 0.260 0.416 0.833 0.333 CB 1.004 Z: 9 3.262 1.336 0.107 0.608 0.875 0.750 CB 0.804 Z: 9 9.106 1.810 0.547 0.723 1.000 0.750 CB 0.940 10 residues pruned to eliminate duplicates Z: 9 12.166 1.685 0.956 0.713 1.000 0.375 CA 1.076 Z: 6 6.116 1.837 0.334 0.508 1.000 0.400 CB 1.108 6 residues pruned to eliminate duplicates Z: 23 16.271 1.688 0.665 0.783 0.864 0.545 CB 1.115 23 residues pruned to eliminate duplicates Z: 16 12.493 2.033 0.197 0.521 0.933 0.533 CB 1.391 16 residues pruned to eliminate duplicates Z: 6 3.229 1.431 0.230 0.393 1.000 0.800 N 0.919 Z: 6 8.842 1.625 1.093 0.788 1.000 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 3.130 1.441 0.162 0.515 0.800 0.400 CA 1.029 Z: 16 19.557 1.831 0.700 0.824 0.933 0.533 CA 1.313 16 residues pruned to eliminate duplicates Z: 9 2.730 1.515 0.259 0.543 0.750 0.625 N 0.647 Z: 30 31.400 1.894 1.057 0.846 0.966 0.448 CB 1.152 30 residues pruned to eliminate duplicates Z: 7 6.862 1.570 0.490 0.419 1.000 0.500 N 1.303 Z: 23 16.852 1.975 0.585 0.553 0.864 0.545 CB 1.263 23 residues pruned to eliminate duplicates Z: 10 5.435 1.912 -0.130 0.558 1.000 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 22 24.623 1.960 0.550 0.873 0.952 0.762 CA 1.352 20 residues pruned to eliminate duplicates Z: 6 2.073 1.474 0.187 0.298 0.800 0.400 CB 0.830 Z: 11 6.709 1.833 0.360 0.557 0.900 0.700 CB 0.895 11 residues pruned to eliminate duplicates Z: 6 5.924 2.135 0.151 0.813 1.000 1.000 CB 0.821 6 residues pruned to eliminate duplicates Z: 33 23.535 1.935 0.427 0.549 0.969 0.500 CA 1.483 33 residues pruned to eliminate duplicates 6 1.539 1.191 0.620 0.713 0.800 0.600 N 0.367 ? Z: 26 21.651 2.035 0.511 0.643 0.920 0.520 CA 1.340 26 residues pruned to eliminate duplicates Z: 7 4.574 1.572 0.790 0.542 0.833 0.333 CB 0.765 Z: 6 4.911 1.331 0.298 0.836 1.000 0.800 N 0.951 Z: 6 2.881 1.709 0.104 0.311 0.800 0.600 CA 1.053 Z: 13 19.667 1.920 0.837 0.687 0.917 0.500 CA 1.479 13 residues pruned to eliminate duplicates 6 1.077 1.169 0.433 0.536 0.400 0.400 N 0.694 ? Z: 6 2.697 1.280 0.197 0.497 0.800 0.800 CB 0.987 Z: 15 8.608 1.947 0.207 0.292 0.929 0.571 CB 1.332 15 residues pruned to eliminate duplicates Z: 15 20.436 2.049 0.840 0.879 1.000 0.429 CA 1.051 15 residues pruned to eliminate duplicates 7 0.885 1.406 0.447 0.149 0.667 0.167 CB 0.410 ? Z: 7 9.311 1.874 0.581 0.770 0.833 0.667 CA 1.212 7 residues pruned to eliminate duplicates Z: 15 7.550 1.704 0.348 0.414 0.786 0.571 CA 1.223 14 residues pruned to eliminate duplicates Z: 6 4.646 1.714 0.244 0.615 1.000 1.000 CB 0.873 6 residues pruned to eliminate duplicates Z: 20 21.901 1.756 0.665 0.843 0.947 0.737 CA 1.351 20 residues pruned to eliminate duplicates Z: 6 3.724 1.449 0.922 0.231 0.800 0.400 N 1.022 6 0.738 1.186 0.680 0.731 0.800 0.600 CB 0.168 ? Z: 12 5.876 1.898 0.232 0.290 0.727 0.636 N 1.319 12 residues pruned to eliminate duplicates Z: 12 4.150 1.514 0.096 0.398 0.818 0.364 N 1.026 9 residues pruned to eliminate duplicates Z: 6 4.543 1.413 0.717 0.564 1.000 1.000 N 0.787 5 residues pruned to eliminate duplicates Z: 6 7.368 1.710 0.293 0.863 1.000 0.800 CB 1.094 Z: 29 36.557 2.063 0.913 0.877 0.964 0.607 CA 1.318 29 residues pruned to eliminate duplicates Z: 11 4.441 1.472 0.314 0.569 0.600 0.200 CB 1.132 9 residues pruned to eliminate duplicates Z: 7 2.936 1.356 0.375 0.413 0.833 0.500 C 0.844 Z: 19 14.813 1.975 0.505 0.370 0.889 0.667 CB 1.518 19 residues pruned to eliminate duplicates Z: 6 6.797 1.817 0.202 0.796 1.000 1.000 CA 1.074 5 residues pruned to eliminate duplicates Z: 22 12.697 1.819 0.502 0.353 0.952 0.524 CB 1.248 23 residues pruned to eliminate duplicates Z: 17 7.969 1.712 0.640 0.380 0.812 0.500 CA 0.993 17 residues pruned to eliminate duplicates 6 1.498 1.275 0.080 0.296 0.800 0.600 N 0.764 ? Z: 12 21.841 1.964 0.818 0.885 1.000 0.909 CA 1.331 12 residues pruned to eliminate duplicates Z: 10 11.226 1.998 0.512 0.788 0.889 0.444 CA 1.082 10 residues pruned to eliminate duplicates 6 1.665 1.308 0.852 0.295 0.600 0.400 N 0.645 ? Z: 8 5.103 1.621 0.411 0.263 0.857 0.429 CB 1.289 Z: 8 2.205 1.384 0.601 0.282 0.571 0.429 CB 0.842 7 1.418 1.240 0.475 0.309 0.500 0.333 CB 0.782 ? Z: 6 5.806 1.544 0.212 0.739 1.000 0.800 N 1.120 6 residues pruned to eliminate duplicates Z: 11 2.507 1.543 0.275 0.383 0.600 0.400 CB 0.760 11 residues pruned to eliminate duplicates Z: 6 2.254 1.384 -0.326 0.407 1.000 0.600 N 1.191 Z: 15 13.374 2.059 0.126 0.615 1.000 0.714 CB 1.383 15 residues pruned to eliminate duplicates Z: 12 13.913 1.778 0.612 0.783 1.000 0.727 CA 1.141 12 residues pruned to eliminate duplicates Z: 7 6.448 1.507 0.829 0.817 0.833 0.833 CB 0.870 Z: 17 11.853 1.586 0.399 0.850 0.875 0.562 CA 1.130 17 residues pruned to eliminate duplicates Z: 16 12.454 1.627 0.317 0.922 1.000 1.000 CB 1.055 17 residues pruned to eliminate duplicates Z: 6 3.909 1.406 0.233 0.726 0.800 0.800 CB 1.028 Z: 8 3.361 1.387 0.235 0.576 0.714 0.429 CA 0.966 Z: 8 2.915 1.352 0.625 0.327 0.714 0.429 N 0.850 Using tripeptides from previous cycle as seeds Z: 7 7.153 1.869 0.393 0.601 0.833 0.667 CA 1.222 7 residues pruned to eliminate duplicates Z: 11 6.602 1.751 0.428 0.375 0.800 0.300 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 4.361 1.591 0.418 0.348 1.000 0.800 CB 1.020 6 residues pruned to eliminate duplicates Z: 10 11.537 1.768 0.271 0.719 1.000 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 7.707 1.734 0.301 0.549 0.900 0.600 CB 1.144 10 residues pruned to eliminate duplicates Z: 12 11.788 1.649 0.303 0.783 1.000 0.818 CB 1.289 9 residues pruned to eliminate duplicates Z: 11 10.457 1.521 0.353 0.776 1.000 0.700 N 1.259 11 residues pruned to eliminate duplicates Z: 14 7.684 1.755 0.233 0.486 0.769 0.385 CB 1.299 14 residues pruned to eliminate duplicates Z: 12 8.868 1.714 0.225 0.518 0.909 0.545 N 1.377 12 residues pruned to eliminate duplicates Z: 9 12.602 1.896 0.372 0.696 1.000 0.750 N 1.432 9 residues pruned to eliminate duplicates Z: 21 13.029 2.030 0.130 0.502 0.900 0.350 CB 1.409 21 residues pruned to eliminate duplicates Z: 19 12.070 2.043 0.131 0.437 0.944 0.611 CB 1.392 19 residues pruned to eliminate duplicates Z: 17 10.865 2.072 0.079 0.462 0.938 0.625 CB 1.348 17 residues pruned to eliminate duplicates Z: 23 15.255 2.066 0.207 0.501 0.955 0.500 CB 1.365 23 residues pruned to eliminate duplicates Z: 22 12.942 1.963 0.234 0.519 0.905 0.619 CB 1.265 22 residues pruned to eliminate duplicates Z: 25 13.343 1.948 0.157 0.522 0.917 0.542 CB 1.290 25 residues pruned to eliminate duplicates Z: 12 12.631 2.128 0.196 0.547 1.000 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 10 16.159 2.215 0.434 0.681 1.000 0.667 CB 1.436 10 residues pruned to eliminate duplicates Z: 23 14.585 2.030 0.160 0.533 0.909 0.545 CB 1.405 23 residues pruned to eliminate duplicates Z: 14 11.738 2.061 0.252 0.495 0.923 0.615 CB 1.373 14 residues pruned to eliminate duplicates Z: 21 18.263 2.087 0.340 0.514 1.000 0.550 CB 1.440 21 residues pruned to eliminate duplicates Z: 30 14.604 1.935 0.229 0.416 0.966 0.483 CB 1.288 30 residues pruned to eliminate duplicates Z: 12 12.495 1.843 0.604 0.636 0.909 0.455 CB 1.234 12 residues pruned to eliminate duplicates Z: 18 17.913 2.094 0.348 0.585 1.000 0.353 CB 1.419 18 residues pruned to eliminate duplicates Z: 24 20.766 2.034 0.537 0.607 0.957 0.565 CB 1.308 25 residues pruned to eliminate duplicates Z: 10 13.531 1.813 0.992 0.823 0.889 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 24 14.464 2.032 0.268 0.492 0.913 0.478 CB 1.292 24 residues pruned to eliminate duplicates Z: 44 18.084 1.922 0.341 0.429 0.907 0.442 CB 1.270 42 residues pruned to eliminate duplicates Z: 10 11.366 1.918 1.006 0.734 0.667 0.222 CB 1.197 10 residues pruned to eliminate duplicates Z: 38 12.705 1.876 0.485 0.413 0.784 0.405 CB 1.047 38 residues pruned to eliminate duplicates Z: 30 12.297 1.922 0.461 0.353 0.759 0.414 CB 1.257 31 residues pruned to eliminate duplicates Z: 10 11.415 1.827 0.746 0.694 0.889 0.444 CB 1.124 10 residues pruned to eliminate duplicates Z: 40 17.183 2.017 0.359 0.390 0.821 0.487 CB 1.375 40 residues pruned to eliminate duplicates Z: 20 10.443 1.951 0.419 0.246 0.842 0.421 CB 1.378 20 residues pruned to eliminate duplicates Z: 21 13.681 1.989 0.493 0.279 0.950 0.700 CB 1.392 21 residues pruned to eliminate duplicates Z: 9 8.586 1.774 0.682 0.595 0.875 0.500 CA 1.062 9 residues pruned to eliminate duplicates Z: 21 10.997 1.833 0.511 0.286 0.850 0.400 CB 1.328 21 residues pruned to eliminate duplicates Z: 43 15.974 1.918 0.374 0.337 0.857 0.429 CB 1.304 43 residues pruned to eliminate duplicates Z: 18 13.711 2.033 0.513 0.304 0.882 0.647 CB 1.523 18 residues pruned to eliminate duplicates Z: 6 6.890 2.306 0.024 0.385 0.800 0.400 CA 1.842 6 residues pruned to eliminate duplicates Z: 18 10.858 2.046 0.355 0.281 0.765 0.529 CB 1.589 18 residues pruned to eliminate duplicates Z: 16 14.623 2.107 0.472 0.320 0.933 0.467 CB 1.590 16 residues pruned to eliminate duplicates Z: 6 3.173 1.378 0.915 0.440 1.000 1.000 CA 0.572 6 residues pruned to eliminate duplicates Z: 18 13.848 2.051 0.510 0.294 0.882 0.588 CB 1.549 18 residues pruned to eliminate duplicates Z: 6 5.888 1.735 0.357 0.400 1.000 1.000 CA 1.242 5 residues pruned to eliminate duplicates Z: 12 13.424 2.037 0.351 0.832 0.909 0.545 CA 1.214 12 residues pruned to eliminate duplicates Z: 12 19.666 2.123 0.475 0.815 1.000 0.545 CA 1.440 13 residues pruned to eliminate duplicates Z: 11 17.100 2.145 0.323 0.823 1.000 0.400 CA 1.440 11 residues pruned to eliminate duplicates Z: 14 12.822 1.961 0.434 0.568 0.923 0.385 CA 1.283 14 residues pruned to eliminate duplicates Z: 14 18.396 2.045 0.506 0.611 1.000 0.538 CA 1.491 12 residues pruned to eliminate duplicates Z: 13 18.734 1.986 0.528 0.804 1.000 0.417 CA 1.366 13 residues pruned to eliminate duplicates Z: 9 10.561 1.860 0.516 0.722 1.000 0.750 CA 1.083 9 residues pruned to eliminate duplicates Z: 11 6.744 1.819 0.583 0.310 0.700 0.300 CB 1.307 11 residues pruned to eliminate duplicates Z: 16 10.942 1.875 0.436 0.515 0.867 0.333 CA 1.193 16 residues pruned to eliminate duplicates Z: 24 16.533 2.001 0.733 0.610 0.783 0.652 CA 1.144 24 residues pruned to eliminate duplicates Z: 14 7.266 1.706 0.424 0.567 0.846 0.462 CA 0.919 14 residues pruned to eliminate duplicates Z: 15 7.591 1.749 0.579 0.426 0.786 0.357 CA 1.009 10 residues pruned to eliminate duplicates Z: 7 2.503 1.269 0.496 0.282 1.000 0.833 N 0.688 7 residues pruned to eliminate duplicates Z: 32 24.337 2.014 0.383 0.573 0.968 0.581 CA 1.511 32 residues pruned to eliminate duplicates Z: 21 15.824 1.937 0.349 0.415 0.950 0.550 CB 1.558 21 residues pruned to eliminate duplicates Z: 16 17.418 2.016 0.347 0.573 1.000 0.667 N 1.544 17 residues pruned to eliminate duplicates Z: 16 16.618 1.859 0.461 0.856 1.000 0.867 CA 1.165 16 residues pruned to eliminate duplicates Z: 23 17.165 1.925 0.391 0.537 0.955 0.500 CB 1.380 23 residues pruned to eliminate duplicates Z: 22 17.592 1.971 0.288 0.525 1.000 0.619 CA 1.476 22 residues pruned to eliminate duplicates Z: 32 23.619 2.013 0.411 0.584 0.968 0.581 CA 1.424 32 residues pruned to eliminate duplicates Z: 15 12.495 1.998 0.529 0.499 0.857 0.571 CA 1.276 15 residues pruned to eliminate duplicates Z: 29 23.124 2.005 0.450 0.592 0.929 0.357 CB 1.483 29 residues pruned to eliminate duplicates Z: 12 13.584 2.017 0.491 0.712 0.818 0.455 N 1.374 12 residues pruned to eliminate duplicates Z: 35 23.346 2.019 0.352 0.570 0.912 0.529 CB 1.503 35 residues pruned to eliminate duplicates Z: 33 22.750 1.983 0.481 0.545 0.938 0.375 CB 1.398 33 residues pruned to eliminate duplicates Z: 29 17.010 1.996 0.270 0.573 0.786 0.500 N 1.503 29 residues pruned to eliminate duplicates Z: 15 15.473 1.955 0.525 0.566 1.000 0.429 CA 1.301 15 residues pruned to eliminate duplicates Z: 37 27.026 2.025 0.365 0.640 0.972 0.500 CA 1.471 37 residues pruned to eliminate duplicates Z: 33 25.658 1.990 0.453 0.578 1.000 0.625 CB 1.455 33 residues pruned to eliminate duplicates Z: 37 18.916 1.988 0.301 0.436 0.861 0.472 CB 1.512 37 residues pruned to eliminate duplicates Z: 17 14.598 2.035 0.381 0.591 0.875 0.562 CA 1.360 17 residues pruned to eliminate duplicates Z: 22 17.375 1.993 0.353 0.541 0.905 0.571 CA 1.493 22 residues pruned to eliminate duplicates Z: 37 19.529 1.946 0.372 0.487 0.889 0.528 CB 1.390 37 residues pruned to eliminate duplicates Z: 23 16.434 2.056 0.233 0.577 0.909 0.636 CA 1.412 23 residues pruned to eliminate duplicates Z: 58 34.161 2.039 0.378 0.655 0.947 0.614 CB 1.472 60 residues pruned to eliminate duplicates Z: 8 9.076 2.030 0.417 0.731 0.857 0.571 CB 1.130 8 residues pruned to eliminate duplicates Z: 42 25.641 1.987 0.472 0.565 0.927 0.439 CB 1.387 42 residues pruned to eliminate duplicates Z: 38 30.639 2.053 0.489 0.641 1.000 0.514 CB 1.443 37 residues pruned to eliminate duplicates Z: 14 14.912 1.940 0.367 0.820 0.846 0.692 CA 1.396 14 residues pruned to eliminate duplicates Z: 48 25.902 2.026 0.370 0.581 0.894 0.596 CB 1.410 49 residues pruned to eliminate duplicates Z: 20 24.324 2.002 0.579 0.852 0.895 0.737 CA 1.459 20 residues pruned to eliminate duplicates Z: 12 12.054 2.035 0.706 0.667 0.818 0.636 CB 1.097 12 residues pruned to eliminate duplicates Z: 15 13.299 2.070 0.356 0.537 1.000 0.500 CB 1.222 15 residues pruned to eliminate duplicates Z: 14 17.152 2.003 0.557 0.758 0.923 0.769 CB 1.313 14 residues pruned to eliminate duplicates Z: 13 13.512 2.028 0.406 0.639 0.917 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 18 16.087 2.068 0.327 0.771 1.000 0.706 CA 1.119 18 residues pruned to eliminate duplicates Z: 15 13.325 1.943 0.413 0.629 0.857 0.571 CA 1.341 15 residues pruned to eliminate duplicates Z: 16 16.511 1.921 0.488 0.705 0.933 0.600 CA 1.326 16 residues pruned to eliminate duplicates Z: 11 18.368 2.146 0.635 0.787 1.000 0.800 CA 1.286 11 residues pruned to eliminate duplicates Z: 12 15.524 2.108 0.577 0.768 0.909 0.636 CA 1.221 12 residues pruned to eliminate duplicates Z: 18 14.499 2.050 0.380 0.746 0.882 0.706 CA 1.131 18 residues pruned to eliminate duplicates Z: 15 16.869 2.092 0.562 0.743 0.929 0.571 CA 1.195 15 residues pruned to eliminate duplicates Z: 26 22.783 2.030 0.450 0.742 0.920 0.520 CB 1.355 26 residues pruned to eliminate duplicates Z: 12 15.619 2.108 0.486 0.837 0.909 0.818 CA 1.236 12 residues pruned to eliminate duplicates Z: 18 24.006 2.176 0.581 0.845 0.882 0.706 CB 1.426 18 residues pruned to eliminate duplicates Z: 21 18.104 1.991 0.537 0.801 0.900 0.700 CB 1.130 21 residues pruned to eliminate duplicates Z: 32 20.884 1.932 0.685 0.673 0.806 0.452 CB 1.218 32 residues pruned to eliminate duplicates Z: 25 21.366 1.953 0.709 0.769 0.875 0.625 CA 1.177 25 residues pruned to eliminate duplicates Z: 17 16.677 1.923 0.511 0.768 0.875 0.562 CB 1.294 17 residues pruned to eliminate duplicates Z: 16 16.310 1.903 0.640 0.656 0.933 0.600 CB 1.250 16 residues pruned to eliminate duplicates Z: 26 18.556 1.912 0.633 0.591 0.880 0.640 CA 1.239 26 residues pruned to eliminate duplicates Z: 15 15.724 1.955 0.567 0.821 0.929 0.786 CA 1.119 15 residues pruned to eliminate duplicates Z: 14 19.040 2.031 0.776 0.755 0.846 0.692 CA 1.378 14 residues pruned to eliminate duplicates Z: 28 24.082 1.916 0.884 0.682 0.926 0.519 CA 1.173 28 residues pruned to eliminate duplicates Z: 17 17.666 1.928 0.609 0.730 0.938 0.688 CA 1.234 17 residues pruned to eliminate duplicates Z: 8 12.071 2.056 0.470 0.837 1.000 0.429 CA 1.129 8 residues pruned to eliminate duplicates Z: 42 30.633 1.964 0.800 0.757 0.927 0.610 CA 1.162 42 residues pruned to eliminate duplicates Z: 37 27.107 1.965 0.825 0.761 0.861 0.611 CA 1.160 37 residues pruned to eliminate duplicates Z: 42 36.492 2.042 0.716 0.844 0.902 0.634 CB 1.341 42 residues pruned to eliminate duplicates Z: 26 24.273 1.871 0.937 0.803 0.840 0.360 CA 1.224 26 residues pruned to eliminate duplicates Z: 21 25.101 1.978 1.008 0.833 0.850 0.400 CA 1.247 21 residues pruned to eliminate duplicates Z: 25 29.207 1.944 1.046 0.850 0.875 0.375 CA 1.269 25 residues pruned to eliminate duplicates Z: 32 23.940 1.875 0.834 0.704 0.839 0.323 CB 1.238 32 residues pruned to eliminate duplicates Z: 23 20.279 1.899 0.882 0.780 0.773 0.318 CB 1.223 23 residues pruned to eliminate duplicates Z: 24 24.076 1.946 0.978 0.714 0.783 0.435 CA 1.373 24 residues pruned to eliminate duplicates Z: 15 17.399 1.791 1.277 0.780 0.786 0.357 CA 1.133 15 residues pruned to eliminate duplicates Z: 25 31.575 1.973 1.143 0.848 0.917 0.417 CA 1.233 25 residues pruned to eliminate duplicates Z: 27 28.327 1.915 0.960 0.777 0.885 0.654 CB 1.310 27 residues pruned to eliminate duplicates Z: 24 26.994 2.008 0.803 0.784 0.870 0.435 CB 1.393 24 residues pruned to eliminate duplicates Z: 21 7.276 1.538 0.302 0.284 0.800 0.500 CB 1.295 13 residues pruned to eliminate duplicates Z: 7 3.593 1.286 0.329 0.462 0.833 0.500 N 1.070 7 residues pruned to eliminate duplicates Z: 13 8.262 1.894 0.182 0.518 0.833 0.583 CB 1.255 13 residues pruned to eliminate duplicates Z: 9 2.629 1.616 0.257 0.114 0.750 0.500 N 0.994 9 residues pruned to eliminate duplicates Z: 13 6.984 1.800 0.248 0.420 0.833 0.500 N 1.171 13 residues pruned to eliminate duplicates Z: 12 9.376 1.929 0.287 0.426 0.909 0.636 CA 1.353 12 residues pruned to eliminate duplicates Z: 11 10.968 1.882 0.589 0.386 1.000 0.700 N 1.309 11 residues pruned to eliminate duplicates Z: 15 9.597 1.865 0.516 0.482 0.857 0.571 CA 1.078 15 residues pruned to eliminate duplicates Z: 25 11.893 1.750 0.425 0.462 0.917 0.500 CA 1.105 29 residues pruned to eliminate duplicates Z: 11 14.733 1.903 0.588 0.824 1.000 0.600 CA 1.164 11 residues pruned to eliminate duplicates Z: 23 11.774 1.833 0.480 0.469 0.864 0.545 CA 1.106 23 residues pruned to eliminate duplicates Z: 22 10.849 1.840 0.432 0.440 0.810 0.476 CA 1.181 22 residues pruned to eliminate duplicates Z: 10 3.300 1.707 0.380 0.254 0.667 0.333 CA 0.929 10 residues pruned to eliminate duplicates Z: 14 11.058 1.933 0.284 0.608 1.000 0.769 CA 1.114 14 residues pruned to eliminate duplicates Z: 21 9.877 1.864 0.385 0.473 0.800 0.450 CA 1.098 21 residues pruned to eliminate duplicates Z: 26 12.012 1.723 0.423 0.421 0.920 0.520 CA 1.156 25 residues pruned to eliminate duplicates Z: 11 14.582 1.819 0.352 0.862 1.000 0.600 N 1.377 11 residues pruned to eliminate duplicates Z: 7 6.653 1.872 0.200 0.734 1.000 0.833 CA 0.980 7 residues pruned to eliminate duplicates Z: 11 10.276 1.664 0.526 0.880 0.900 0.800 N 1.030 18 residues pruned to eliminate duplicates Z: 16 14.513 1.772 0.459 0.932 1.000 0.933 CB 1.013 16 residues pruned to eliminate duplicates Z: 17 15.153 1.774 0.483 0.786 0.938 0.750 CB 1.194 17 residues pruned to eliminate duplicates Z: 14 11.659 1.760 0.444 0.637 0.923 0.538 N 1.212 14 residues pruned to eliminate duplicates Z: 22 22.758 1.804 0.725 0.788 0.905 0.571 CA 1.370 21 residues pruned to eliminate duplicates Z: 15 16.378 1.758 0.664 0.907 1.000 0.786 CB 1.064 15 residues pruned to eliminate duplicates Z: 14 17.357 1.837 0.646 0.920 0.923 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 25 19.389 1.729 0.753 0.697 0.833 0.625 N 1.309 25 residues pruned to eliminate duplicates Z: 22 19.010 1.769 0.667 0.787 0.810 0.476 CB 1.351 22 residues pruned to eliminate duplicates Z: 21 18.202 1.768 0.713 0.713 0.900 0.600 CB 1.231 21 residues pruned to eliminate duplicates Z: 21 22.815 1.790 0.687 0.864 0.900 0.650 CA 1.376 21 residues pruned to eliminate duplicates Z: 20 21.079 1.764 0.626 0.815 1.000 0.684 CB 1.282 20 residues pruned to eliminate duplicates Z: 23 19.251 1.743 0.565 0.767 0.909 0.636 CA 1.306 23 residues pruned to eliminate duplicates Z: 11 4.498 1.543 0.518 0.256 0.700 0.200 C 1.148 11 residues pruned to eliminate duplicates Z: 9 6.225 1.510 0.467 0.503 1.000 0.375 CA 0.991 8 residues pruned to eliminate duplicates Z: 6 3.648 1.653 0.987 0.451 0.600 0.000 CA 0.870 6 residues pruned to eliminate duplicates Z: 6 2.351 1.765 0.454 0.416 0.400 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 22 27.572 2.163 0.667 0.667 0.952 0.667 CB 1.502 22 residues pruned to eliminate duplicates Z: 6 5.515 1.611 0.326 0.469 1.000 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 20 20.318 2.120 0.551 0.587 0.947 0.684 CB 1.377 20 residues pruned to eliminate duplicates Z: 20 25.186 2.170 0.676 0.600 0.947 0.579 CB 1.524 20 residues pruned to eliminate duplicates Z: 22 25.293 2.132 0.633 0.645 0.905 0.667 CB 1.529 22 residues pruned to eliminate duplicates Z: 16 27.968 2.282 0.682 0.646 1.000 0.733 CB 1.641 16 residues pruned to eliminate duplicates Z: 18 28.449 2.223 0.744 0.637 1.000 0.588 CB 1.565 18 residues pruned to eliminate duplicates Z: 10 18.430 2.128 1.128 0.870 0.889 0.333 CB 1.114 10 residues pruned to eliminate duplicates Z: 18 27.248 2.250 0.607 0.655 1.000 0.471 CB 1.583 18 residues pruned to eliminate duplicates Z: 26 26.726 2.125 0.515 0.697 0.960 0.600 CB 1.444 27 residues pruned to eliminate duplicates Z: 15 21.232 2.118 0.566 0.860 0.929 0.643 CB 1.355 15 residues pruned to eliminate duplicates Z: 20 30.278 2.249 0.885 0.652 0.895 0.474 CB 1.589 25 residues pruned to eliminate duplicates Z: 19 25.911 2.030 0.914 0.703 0.889 0.444 CA 1.471 14 residues pruned to eliminate duplicates Z: 19 23.694 2.018 0.776 0.694 0.889 0.389 CB 1.468 19 residues pruned to eliminate duplicates Z: 26 26.973 2.131 0.570 0.657 0.960 0.520 CB 1.452 26 residues pruned to eliminate duplicates Z: 28 27.902 2.101 0.617 0.587 0.926 0.481 CB 1.570 28 residues pruned to eliminate duplicates Z: 26 28.288 2.081 0.646 0.668 0.960 0.440 CB 1.473 26 residues pruned to eliminate duplicates Z: 26 27.737 2.116 0.606 0.655 0.920 0.520 CB 1.537 26 residues pruned to eliminate duplicates Z: 29 25.739 2.077 0.489 0.604 0.964 0.643 CB 1.477 29 residues pruned to eliminate duplicates Z: 31 24.601 2.028 0.543 0.615 0.900 0.500 CB 1.430 31 residues pruned to eliminate duplicates Z: 30 25.134 2.049 0.479 0.600 0.931 0.517 CB 1.503 30 residues pruned to eliminate duplicates Z: 9 4.552 1.571 0.101 0.484 0.875 0.625 N 1.081 Z: 8 3.909 1.546 0.333 0.378 0.714 0.286 CA 1.142 7 residues pruned to eliminate duplicates Z: 9 6.913 1.569 0.309 0.644 1.000 0.500 N 1.041 9 residues pruned to eliminate duplicates Z: 11 4.076 1.476 0.410 0.264 0.600 0.300 CA 1.352 7 residues pruned to eliminate duplicates Z: 8 6.293 1.593 0.595 0.781 0.714 0.000 CA 1.022 10 residues pruned to eliminate duplicates Z: 9 7.844 1.509 0.554 0.702 0.875 0.375 N 1.124 8 residues pruned to eliminate duplicates Z: 12 9.824 1.564 0.366 0.837 1.000 0.727 CA 1.037 9 residues pruned to eliminate duplicates Z: 13 8.570 1.520 0.593 0.773 0.833 0.500 CA 0.963 13 residues pruned to eliminate duplicates Z: 8 5.322 1.558 1.077 0.621 0.714 0.429 CB 0.777 8 residues pruned to eliminate duplicates Z: 9 4.347 1.500 0.665 0.565 0.875 0.500 CA 0.660 8 residues pruned to eliminate duplicates Z: 12 12.641 1.602 0.879 0.817 1.000 0.545 CA 0.962 13 residues pruned to eliminate duplicates Z: 12 7.920 1.427 0.691 0.828 0.909 0.455 CA 0.820 12 residues pruned to eliminate duplicates 8 1.598 1.499 0.418 0.118 0.429 0.143 CB 1.071 ? Z: 9 3.665 1.653 0.465 0.121 0.750 0.500 CB 1.149 Z: 10 8.930 2.036 0.450 0.409 0.889 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 9 7.257 1.891 0.625 0.344 0.875 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 11 9.641 1.983 0.635 0.317 0.900 0.700 CB 1.280 14 residues pruned to eliminate duplicates 6 1.681 1.532 0.136 0.308 1.000 0.600 CA 0.535 ? Z: 6 5.817 1.497 0.928 0.487 1.000 0.400 CA 0.914 6 residues pruned to eliminate duplicates Z: 20 13.585 1.925 0.350 0.541 0.895 0.632 CB 1.287 18 residues pruned to eliminate duplicates Z: 14 12.665 1.989 0.232 0.708 0.846 0.692 CB 1.403 14 residues pruned to eliminate duplicates Z: 18 12.126 1.983 0.265 0.547 1.000 0.647 CA 1.120 18 residues pruned to eliminate duplicates Z: 18 14.434 2.039 0.464 0.580 0.824 0.706 CA 1.318 18 residues pruned to eliminate duplicates Z: 20 16.445 1.972 0.411 0.638 0.947 0.474 CA 1.258 20 residues pruned to eliminate duplicates Z: 25 20.832 1.966 0.581 0.609 0.958 0.583 CA 1.287 25 residues pruned to eliminate duplicates Z: 24 18.189 1.952 0.552 0.600 0.870 0.696 CA 1.309 24 residues pruned to eliminate duplicates Z: 19 16.625 1.938 0.520 0.690 0.889 0.722 CA 1.258 19 residues pruned to eliminate duplicates Z: 24 16.551 1.936 0.503 0.505 0.870 0.652 CB 1.356 24 residues pruned to eliminate duplicates Z: 24 18.926 1.956 0.567 0.621 0.913 0.609 CB 1.258 24 residues pruned to eliminate duplicates Z: 34 17.684 1.867 0.437 0.541 0.939 0.455 CB 1.173 34 residues pruned to eliminate duplicates Z: 26 16.463 1.950 0.370 0.540 0.920 0.640 CA 1.288 26 residues pruned to eliminate duplicates Z: 27 18.022 1.901 0.530 0.542 0.962 0.500 CA 1.213 27 residues pruned to eliminate duplicates Z: 12 5.345 1.717 0.395 0.354 0.818 0.273 CB 0.963 10 residues pruned to eliminate duplicates Z: 15 11.915 1.854 0.326 0.826 0.929 0.643 CA 1.052 15 residues pruned to eliminate duplicates Z: 6 3.865 1.928 0.168 0.285 0.800 0.400 CA 1.222 6 residues pruned to eliminate duplicates Z: 9 6.735 1.703 0.621 0.392 0.875 0.500 CA 1.104 9 residues pruned to eliminate duplicates Z: 29 10.101 1.824 0.278 0.350 0.857 0.357 CB 1.123 29 residues pruned to eliminate duplicates Z: 8 5.570 1.938 0.202 0.433 0.714 0.143 CB 1.357 8 residues pruned to eliminate duplicates Z: 12 14.194 1.988 0.723 0.696 0.909 0.455 CA 1.149 11 residues pruned to eliminate duplicates Z: 10 12.238 1.978 0.628 0.809 0.889 0.444 CA 1.088 10 residues pruned to eliminate duplicates Z: 13 8.926 1.829 0.494 0.594 0.833 0.333 CA 1.035 13 residues pruned to eliminate duplicates Z: 12 11.440 1.972 0.455 0.683 0.818 0.545 CA 1.242 12 residues pruned to eliminate duplicates Z: 13 10.982 1.935 0.562 0.637 0.750 0.417 CA 1.230 13 residues pruned to eliminate duplicates Z: 12 10.111 1.934 0.560 0.643 0.818 0.273 CA 1.080 12 residues pruned to eliminate duplicates Z: 11 9.198 1.885 0.673 0.719 0.800 0.500 CA 0.945 11 residues pruned to eliminate duplicates Z: 12 14.006 1.817 0.740 0.777 1.000 0.727 CA 1.045 11 residues pruned to eliminate duplicates Z: 13 10.715 1.774 0.748 0.779 0.917 0.500 CA 0.851 13 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 12 E: 45 F: 14 G: 80 H: 32 I: 23 J: 26 K: 18 L: 9 M: 41 CC for partial structure against native data = 22.60 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.488, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.625, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.625, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.756 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.82 - 3.80 - 3.31 - 3.00 - 2.78 - 2.61 - 2.48 - 2.37 - 2.28 - 2.19 0.643 0.669 0.678 0.624 0.594 0.592 0.580 0.538 0.499 0.461 0.793 0.806 0.821 0.771 0.736 0.734 0.712 0.653 0.613 0.561 N 3657 3664 3657 3668 3701 3749 3578 3680 3564 3618 Estimated mean FOM = 0.588 Pseudo-free CC = 61.57 % Best trace (cycle 3 with CC 28.67%) was saved as ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 30.6 - FFTs and peak-searches 79.2 - Sphere of influence 2.5 - Rest of density modification 0.0 - Alpha-helix search 6748.4 - Tripeptide search 29671.7 - Chain tracing 0.0 - NCS analysis 173.3 - B-value refinement for trace 1.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 07:40:19 Total time: 36707.39 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 618.39 Used memory is bytes: 41780736