null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:16:07 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: ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.ins Phases from ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.phi Native data from ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.hkl Listing output to ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.lst Phases output to ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.phs Poly-Ala trace output to ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 48134 Reflections read from file ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.phi 48134 Reflections read from file ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.hkl 48134 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000528h^2 +0.000198k^2 -0.000156l^2 +0.000000kl +0.000000hl +0.000000hk 175 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 50 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.718 = 0.300, Contrast = 0.272, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.369, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.509, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.627, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.660, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2503 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 601 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 29.633 2.183 0.639 0.928 1.000 0.786 CA 1.550 B: 10 11.508 2.047 1.231 0.491 0.667 0.667 CB 1.270 C: 13 41.872 2.372 1.057 0.916 1.000 0.833 CB 1.749 13 residues pruned to eliminate duplicates D: 10 6.460 2.019 0.536 0.301 0.778 0.556 CB 1.115 E: 23 26.741 2.084 1.263 0.484 0.864 0.455 CB 1.422 F: 31 25.613 2.109 0.897 0.436 0.833 0.500 CB 1.499 10 residues pruned to eliminate duplicates G: 11 12.731 2.119 0.906 0.439 0.800 0.400 CB 1.328 14 residues pruned to eliminate duplicates H: 47 46.331 2.119 1.095 0.671 0.891 0.739 CB 1.475 I: 14 22.269 2.149 1.039 0.491 0.846 0.385 CA 1.680 9 residues pruned to eliminate duplicates J: 18 19.192 2.061 1.194 0.505 0.765 0.529 CB 1.340 18 residues pruned to eliminate duplicates K: 11 12.203 1.843 0.532 0.493 0.900 0.400 CA 1.530 L: 13 36.021 2.364 0.860 0.895 1.000 0.917 CB 1.696 15 residues pruned to eliminate duplicates M: 14 19.902 2.148 1.143 0.515 0.769 0.538 CB 1.537 14 residues pruned to eliminate duplicates N: 27 42.660 2.037 1.164 0.878 1.000 0.731 CA 1.377 O: 20 21.180 2.075 0.799 0.428 0.842 0.632 CA 1.667 20 residues pruned to eliminate duplicates P: 13 35.629 2.390 0.879 0.893 1.000 0.833 CB 1.643 12 residues pruned to eliminate duplicates Q: 25 46.978 2.165 1.092 0.897 1.000 0.792 CB 1.516 27 residues pruned to eliminate duplicates R: 42 38.157 2.068 0.989 0.688 0.878 0.610 CB 1.388 S: 47 34.496 2.097 1.005 0.552 0.783 0.391 CB 1.470 20 residues pruned to eliminate duplicates T: 26 30.197 2.294 0.635 0.640 0.920 0.680 CB 1.536 13 residues pruned to eliminate duplicates U: 23 44.826 2.153 1.498 0.887 0.909 0.682 CB 1.409 V: 12 21.130 2.140 1.051 0.601 0.909 0.545 CB 1.450 12 residues pruned to eliminate duplicates W: 10 14.933 2.078 0.766 0.682 0.778 0.778 CB 1.476 X: 26 31.079 2.288 0.869 0.617 0.840 0.640 CB 1.549 27 residues pruned to eliminate duplicates Y: 35 26.381 2.027 0.743 0.556 0.882 0.559 CB 1.374 11 residues pruned to eliminate duplicates Z: 14 27.611 2.157 0.802 0.885 0.923 0.769 CB 1.541 14 residues pruned to eliminate duplicates Z: 27 41.249 2.079 1.073 0.892 0.962 0.769 CA 1.403 27 residues pruned to eliminate duplicates Z: 14 22.700 2.137 1.017 0.639 0.923 0.769 CB 1.390 15 residues pruned to eliminate duplicates Z: 46 51.236 2.130 1.067 0.736 0.933 0.711 CB 1.504 46 residues pruned to eliminate duplicates Z: 33 26.913 2.092 0.733 0.568 0.875 0.500 CB 1.405 33 residues pruned to eliminate duplicates Z: 13 8.710 1.853 0.634 0.467 0.750 0.583 CB 1.145 13 residues pruned to eliminate duplicates Z: 21 46.750 2.229 1.259 0.894 0.950 0.850 CB 1.567 21 residues pruned to eliminate duplicates Z: 24 37.252 2.066 0.746 0.935 0.957 0.696 CA 1.569 24 residues pruned to eliminate duplicates Z: 41 32.209 2.016 0.975 0.600 0.925 0.475 CB 1.256 42 residues pruned to eliminate duplicates Z: 17 11.325 1.903 0.524 0.406 0.812 0.500 CB 1.327 Z: 8 16.875 2.098 0.969 0.595 0.857 0.429 CB 1.645 8 residues pruned to eliminate duplicates Z: 13 21.882 2.232 1.000 0.536 0.917 0.583 CB 1.491 13 residues pruned to eliminate duplicates Z: 14 14.504 1.976 0.856 0.499 0.769 0.538 CB 1.427 14 residues pruned to eliminate duplicates Z: 24 23.108 2.017 0.736 0.534 0.913 0.522 CA 1.457 24 residues pruned to eliminate duplicates Z: 19 14.628 1.859 0.886 0.332 0.944 0.500 CB 1.251 Z: 19 25.398 2.052 1.043 0.560 0.889 0.667 CB 1.515 19 residues pruned to eliminate duplicates Z: 22 45.133 2.171 1.254 0.887 0.952 0.762 CB 1.524 22 residues pruned to eliminate duplicates Z: 8 7.613 1.918 0.671 0.449 0.857 0.714 CB 1.104 7 residues pruned to eliminate duplicates Z: 24 38.301 2.100 1.045 0.918 0.957 0.739 CB 1.371 24 residues pruned to eliminate duplicates Z: 14 31.429 2.258 0.876 0.927 0.923 0.615 CB 1.562 13 residues pruned to eliminate duplicates Z: 26 38.786 2.075 0.753 0.924 0.960 0.840 CA 1.560 26 residues pruned to eliminate duplicates Z: 13 13.543 2.081 0.774 0.486 1.000 0.417 CB 1.074 13 residues pruned to eliminate duplicates Z: 26 47.665 2.153 1.246 0.889 0.960 0.760 CB 1.478 26 residues pruned to eliminate duplicates Z: 46 57.903 2.153 1.271 0.746 0.933 0.644 CB 1.518 47 residues pruned to eliminate duplicates Z: 11 17.070 1.944 1.100 0.528 0.900 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 13 24.338 2.103 1.094 0.616 0.833 0.667 CB 1.716 12 residues pruned to eliminate duplicates Z: 27 44.303 2.104 1.101 0.894 0.962 0.731 CA 1.466 27 residues pruned to eliminate duplicates Z: 15 19.574 2.216 0.766 0.494 0.857 0.571 CB 1.569 15 residues pruned to eliminate duplicates Z: 25 35.940 2.050 0.698 0.953 1.000 0.958 CA 1.451 25 residues pruned to eliminate duplicates Z: 18 13.243 1.796 0.694 0.505 0.706 0.588 CB 1.488 Z: 18 20.210 2.072 1.183 0.466 0.765 0.647 CB 1.467 11 residues pruned to eliminate duplicates Z: 9 16.138 1.946 1.384 0.667 1.000 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 25 39.174 2.062 0.852 0.917 0.958 0.792 CA 1.542 25 residues pruned to eliminate duplicates Z: 28 36.469 1.947 0.904 0.872 1.000 0.815 CA 1.380 28 residues pruned to eliminate duplicates Z: 56 45.098 1.997 1.075 0.664 0.909 0.691 CB 1.387 59 residues pruned to eliminate duplicates Z: 27 40.798 2.008 1.005 0.907 1.000 0.885 CA 1.413 27 residues pruned to eliminate duplicates Z: 18 20.643 2.106 0.807 0.447 0.882 0.647 CB 1.574 18 residues pruned to eliminate duplicates Z: 22 46.773 2.218 1.142 0.928 1.000 0.810 CB 1.504 23 residues pruned to eliminate duplicates Z: 7 8.046 1.964 0.696 0.435 0.833 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 12 22.976 1.929 0.803 0.922 0.909 0.727 CB 1.541 11 residues pruned to eliminate duplicates Z: 50 50.005 2.229 1.292 0.621 0.878 0.673 CB 1.422 38 residues pruned to eliminate duplicates Z: 12 18.585 1.806 0.927 0.599 0.909 0.455 O 1.611 12 residues pruned to eliminate duplicates Z: 25 26.828 2.262 0.554 0.676 0.875 0.708 CB 1.514 48 residues pruned to eliminate duplicates Z: 11 9.464 2.023 0.744 0.461 0.800 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 17 17.097 2.012 0.937 0.510 0.875 0.500 CB 1.241 5 residues pruned to eliminate duplicates Z: 13 16.769 2.106 1.171 0.612 0.750 0.667 CB 1.270 Z: 18 20.790 2.081 0.808 0.546 0.882 0.647 CB 1.452 20 residues pruned to eliminate duplicates Z: 28 18.433 1.901 0.629 0.605 0.815 0.444 CB 1.272 17 residues pruned to eliminate duplicates Z: 14 30.566 2.266 0.841 0.833 0.923 0.615 CB 1.652 14 residues pruned to eliminate duplicates Z: 24 23.756 2.142 1.028 0.445 0.913 0.652 CB 1.321 22 residues pruned to eliminate duplicates Z: 14 17.228 2.087 0.666 0.455 0.923 0.538 CB 1.558 16 residues pruned to eliminate duplicates Z: 18 18.764 2.032 0.829 0.443 0.941 0.706 CB 1.380 18 residues pruned to eliminate duplicates Z: 20 15.448 1.979 1.072 0.495 0.789 0.632 CB 1.101 20 residues pruned to eliminate duplicates Z: 24 32.697 2.263 0.821 0.692 0.870 0.739 CB 1.597 25 residues pruned to eliminate duplicates Z: 68 42.427 2.061 1.058 0.603 0.851 0.672 CB 1.302 59 residues pruned to eliminate duplicates Z: 40 43.765 2.128 1.222 0.667 0.923 0.590 CB 1.376 40 residues pruned to eliminate duplicates Z: 25 37.558 2.060 0.823 0.929 0.917 0.833 CA 1.559 25 residues pruned to eliminate duplicates Z: 12 16.924 1.892 0.542 0.860 0.909 0.909 CA 1.415 Z: 26 39.087 2.045 0.785 0.925 1.000 0.800 CA 1.503 26 residues pruned to eliminate duplicates Z: 35 30.738 2.062 0.640 0.639 0.882 0.647 CB 1.551 47 residues pruned to eliminate duplicates Z: 62 48.536 2.101 1.057 0.591 0.902 0.590 CB 1.462 70 residues pruned to eliminate duplicates Z: 26 43.086 2.070 0.859 0.910 1.000 0.720 CA 1.587 26 residues pruned to eliminate duplicates Z: 20 16.754 1.928 0.821 0.473 0.789 0.579 CB 1.425 10 residues pruned to eliminate duplicates Z: 22 20.277 1.905 0.879 0.549 0.857 0.667 CB 1.375 32 residues pruned to eliminate duplicates Z: 7 16.931 2.001 0.889 0.806 1.000 0.833 CB 1.401 7 residues pruned to eliminate duplicates Z: 25 47.965 2.111 1.110 0.959 0.958 0.875 CB 1.572 25 residues pruned to eliminate duplicates Z: 20 14.231 1.910 0.769 0.445 0.842 0.526 CB 1.215 Z: 26 44.668 2.104 1.072 0.901 1.000 0.800 CB 1.463 26 residues pruned to eliminate duplicates Z: 10 21.847 2.044 0.521 0.921 1.000 0.778 CA 1.648 Z: 57 48.825 2.074 1.108 0.664 0.946 0.643 CB 1.355 57 residues pruned to eliminate duplicates Z: 25 42.600 2.059 1.250 0.896 0.958 0.833 CB 1.403 25 residues pruned to eliminate duplicates Z: 12 16.377 1.868 0.564 0.605 0.909 0.636 C 1.683 12 residues pruned to eliminate duplicates Z: 15 16.530 2.039 1.048 0.538 0.929 0.500 CB 1.098 15 residues pruned to eliminate duplicates Z: 14 19.140 1.900 0.579 0.871 1.000 0.846 CA 1.290 14 residues pruned to eliminate duplicates Z: 27 37.394 2.018 0.967 0.889 0.962 0.731 CA 1.384 27 residues pruned to eliminate duplicates Z: 7 3.829 1.318 0.472 0.630 0.833 0.500 CB 0.856 Z: 27 36.279 2.003 0.864 0.881 1.000 0.769 CA 1.380 27 residues pruned to eliminate duplicates Z: 13 19.789 2.155 1.080 0.600 0.917 0.500 CB 1.265 15 residues pruned to eliminate duplicates Z: 26 40.444 2.037 1.017 0.908 0.960 0.680 CA 1.457 26 residues pruned to eliminate duplicates Z: 27 44.354 2.027 1.070 0.905 1.000 0.731 CB 1.476 27 residues pruned to eliminate duplicates Z: 13 15.755 1.835 0.481 0.838 0.917 0.583 CA 1.364 13 residues pruned to eliminate duplicates Z: 27 42.941 2.089 1.091 0.888 1.000 0.692 CB 1.389 27 residues pruned to eliminate duplicates Z: 21 49.309 2.248 1.399 0.916 0.950 0.800 CB 1.520 21 residues pruned to eliminate duplicates Z: 22 17.038 2.089 0.816 0.422 0.810 0.571 CB 1.313 22 residues pruned to eliminate duplicates Z: 24 14.033 2.093 0.620 0.405 0.696 0.174 CB 1.371 24 residues pruned to eliminate duplicates Z: 26 43.436 2.076 0.911 0.926 0.960 0.760 CB 1.599 26 residues pruned to eliminate duplicates Z: 36 43.267 2.129 1.201 0.732 0.886 0.571 CB 1.430 36 residues pruned to eliminate duplicates Z: 22 41.152 2.000 1.284 0.891 0.952 0.619 CA 1.483 22 residues pruned to eliminate duplicates Z: 26 43.915 2.086 0.894 0.926 1.000 0.760 CA 1.559 26 residues pruned to eliminate duplicates Z: 26 41.496 2.140 1.241 0.903 0.920 0.560 CB 1.341 26 residues pruned to eliminate duplicates Z: 9 17.229 2.063 1.345 0.605 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 7 7.241 1.922 0.532 0.566 0.833 0.833 CB 1.131 Z: 26 41.501 2.125 1.037 0.902 1.000 0.840 CA 1.368 26 residues pruned to eliminate duplicates Z: 8 16.384 2.005 0.996 0.672 0.857 0.714 CB 1.540 8 residues pruned to eliminate duplicates Z: 50 38.846 2.157 1.246 0.553 0.796 0.612 CB 1.367 50 residues pruned to eliminate duplicates Z: 29 33.146 1.883 0.870 0.832 0.964 0.750 CA 1.386 29 residues pruned to eliminate duplicates Z: 12 12.558 2.006 0.856 0.518 0.727 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 23 23.427 2.085 0.561 0.624 0.864 0.545 CA 1.580 10 residues pruned to eliminate duplicates Z: 13 22.496 1.904 0.764 0.886 0.917 0.750 CA 1.522 12 residues pruned to eliminate duplicates Z: 25 44.887 2.056 1.240 0.930 1.000 0.792 CB 1.392 23 residues pruned to eliminate duplicates Z: 26 39.326 2.132 0.879 0.895 1.000 0.840 CA 1.407 26 residues pruned to eliminate duplicates Z: 46 34.077 2.070 0.907 0.601 0.844 0.489 CB 1.384 46 residues pruned to eliminate duplicates Z: 24 45.684 2.114 1.216 0.944 1.000 0.522 CB 1.408 24 residues pruned to eliminate duplicates Z: 26 42.015 1.992 1.018 0.907 0.960 0.600 CA 1.547 26 residues pruned to eliminate duplicates Z: 30 51.229 2.290 1.403 0.801 0.897 0.724 CB 1.482 33 residues pruned to eliminate duplicates Z: 8 4.230 1.553 0.029 0.541 1.000 0.571 CB 0.961 Z: 44 36.855 2.022 0.808 0.682 0.930 0.512 CB 1.397 44 residues pruned to eliminate duplicates Z: 14 13.510 2.028 0.914 0.550 0.769 0.385 CB 1.196 13 residues pruned to eliminate duplicates Z: 13 32.578 2.273 0.899 0.936 0.917 0.417 CB 1.655 13 residues pruned to eliminate duplicates Z: 23 22.630 2.100 0.484 0.627 0.864 0.591 CA 1.591 23 residues pruned to eliminate duplicates Z: 6 5.511 1.749 0.278 0.729 0.800 0.800 CB 1.121 Z: 16 8.852 1.814 0.816 0.291 0.733 0.467 CB 1.197 7 residues pruned to eliminate duplicates Z: 18 23.812 2.109 1.371 0.571 0.824 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 26 46.975 2.036 1.298 0.917 0.960 0.640 CA 1.476 26 residues pruned to eliminate duplicates Z: 11 7.620 1.959 0.149 0.458 0.900 0.500 CA 1.243 11 residues pruned to eliminate duplicates Z: 13 15.307 1.965 0.522 0.826 0.833 0.417 CA 1.337 13 residues pruned to eliminate duplicates Z: 57 40.276 2.014 0.844 0.638 0.911 0.482 CB 1.399 57 residues pruned to eliminate duplicates Z: 7 3.945 1.919 -0.190 0.580 0.667 0.667 CB 1.440 Z: 36 44.017 2.105 1.041 0.747 0.943 0.600 CB 1.473 36 residues pruned to eliminate duplicates Z: 11 13.779 2.257 0.610 0.626 0.800 0.500 CB 1.331 11 residues pruned to eliminate duplicates Z: 24 18.940 2.043 0.915 0.471 0.739 0.609 CB 1.406 24 residues pruned to eliminate duplicates Z: 26 42.839 2.107 1.065 0.905 0.960 0.840 CA 1.460 26 residues pruned to eliminate duplicates Z: 26 36.920 2.079 0.732 0.897 1.000 0.920 CB 1.468 26 residues pruned to eliminate duplicates Z: 17 10.784 1.883 0.341 0.624 0.750 0.688 CA 1.266 17 residues pruned to eliminate duplicates Z: 41 24.812 2.018 0.534 0.599 0.900 0.600 CB 1.282 45 residues pruned to eliminate duplicates Z: 11 8.482 1.895 0.658 0.319 0.800 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 11 4.885 1.705 0.432 0.423 0.800 0.500 CB 0.857 Z: 26 40.864 2.022 1.000 0.901 0.960 0.600 CB 1.503 26 residues pruned to eliminate duplicates Z: 9 7.759 1.914 0.823 0.365 0.750 0.250 CB 1.212 4 residues pruned to eliminate duplicates Z: 10 18.007 1.990 0.571 0.894 1.000 0.778 CA 1.378 10 residues pruned to eliminate duplicates Z: 23 49.110 2.226 1.275 0.909 0.955 0.864 CA 1.537 23 residues pruned to eliminate duplicates Z: 38 22.293 2.000 0.924 0.523 0.757 0.514 CB 1.230 38 residues pruned to eliminate duplicates Z: 9 21.109 1.929 1.335 0.655 1.000 0.875 CB 1.434 9 residues pruned to eliminate duplicates Z: 7 4.631 1.970 0.003 0.427 0.833 0.333 CA 1.238 7 residues pruned to eliminate duplicates Z: 11 14.655 1.909 0.643 0.609 0.800 0.500 CB 1.666 11 residues pruned to eliminate duplicates Z: 12 21.195 1.900 0.740 0.926 1.000 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 17 17.614 2.005 0.829 0.528 0.750 0.438 CB 1.557 41 residues pruned to eliminate duplicates Z: 55 40.657 2.047 0.989 0.630 0.889 0.519 CB 1.353 55 residues pruned to eliminate duplicates Z: 22 45.159 2.180 1.288 0.902 1.000 0.714 CB 1.409 22 residues pruned to eliminate duplicates Z: 24 43.205 2.108 1.130 0.921 0.957 0.739 CB 1.476 24 residues pruned to eliminate duplicates Z: 11 4.341 1.662 0.055 0.500 0.800 0.700 N 0.979 Z: 22 45.067 2.234 1.387 0.902 0.905 0.810 CB 1.455 22 residues pruned to eliminate duplicates Z: 13 17.932 2.040 0.997 0.592 0.750 0.583 CB 1.552 13 residues pruned to eliminate duplicates Z: 28 32.694 1.958 0.615 0.921 0.963 0.889 CA 1.454 28 residues pruned to eliminate duplicates Z: 26 39.221 2.035 0.936 0.914 1.000 0.880 CA 1.408 26 residues pruned to eliminate duplicates Z: 14 15.791 1.814 0.587 0.829 1.000 0.538 CA 1.144 13 residues pruned to eliminate duplicates Z: 22 14.446 1.863 0.785 0.421 0.810 0.524 CB 1.271 22 residues pruned to eliminate duplicates Z: 24 37.306 2.062 1.060 0.905 0.957 0.870 CB 1.363 24 residues pruned to eliminate duplicates Z: 11 9.620 1.779 0.693 0.466 0.800 0.400 CB 1.307 11 residues pruned to eliminate duplicates Z: 27 38.077 2.002 0.969 0.902 0.962 0.615 CB 1.405 27 residues pruned to eliminate duplicates Z: 23 24.118 2.069 0.402 0.701 0.909 0.636 CB 1.625 23 residues pruned to eliminate duplicates Z: 14 32.066 2.243 0.711 0.918 1.000 0.846 CB 1.633 14 residues pruned to eliminate duplicates Z: 10 7.486 1.657 0.465 0.506 0.778 0.556 N 1.313 Z: 24 24.738 2.196 0.985 0.455 0.870 0.609 CB 1.425 24 residues pruned to eliminate duplicates Z: 13 6.434 1.856 0.384 0.330 0.667 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 28 35.276 1.954 0.896 0.871 0.926 0.630 CA 1.443 28 residues pruned to eliminate duplicates Z: 13 8.817 2.080 0.390 0.464 0.750 0.667 CB 1.218 13 residues pruned to eliminate duplicates Z: 16 13.427 1.977 0.706 0.428 0.800 0.733 CB 1.385 17 residues pruned to eliminate duplicates Z: 26 9.773 1.865 0.378 0.318 0.760 0.440 CB 1.223 Z: 26 41.027 2.072 0.954 0.912 0.920 0.800 CB 1.560 26 residues pruned to eliminate duplicates Z: 11 15.752 1.855 0.465 0.839 1.000 0.800 CA 1.369 11 residues pruned to eliminate duplicates Z: 22 37.695 1.988 1.034 0.960 1.000 0.952 CA 1.393 22 residues pruned to eliminate duplicates Z: 8 5.098 1.626 0.491 0.285 0.857 0.286 CB 1.181 Z: 8 4.829 1.779 0.051 0.511 0.714 0.429 CB 1.352 7 residues pruned to eliminate duplicates Z: 27 38.159 2.017 0.876 0.897 1.000 0.731 CA 1.416 27 residues pruned to eliminate duplicates Z: 26 38.000 2.087 0.944 0.883 0.960 0.680 CA 1.411 26 residues pruned to eliminate duplicates Z: 25 39.336 2.063 1.295 0.883 0.917 0.417 CB 1.337 25 residues pruned to eliminate duplicates Z: 13 17.340 1.865 0.631 0.827 1.000 0.500 CA 1.240 13 residues pruned to eliminate duplicates Z: 25 39.915 2.076 1.364 0.909 0.875 0.500 CB 1.346 25 residues pruned to eliminate duplicates Z: 24 42.921 2.208 1.081 0.889 0.957 0.870 CB 1.466 24 residues pruned to eliminate duplicates Z: 28 40.903 1.952 1.031 0.899 1.000 0.481 CA 1.419 28 residues pruned to eliminate duplicates Z: 20 13.719 1.971 0.807 0.462 0.789 0.526 CB 1.164 21 residues pruned to eliminate duplicates Z: 12 19.054 1.798 0.620 0.864 1.000 0.818 CB 1.446 12 residues pruned to eliminate duplicates Z: 10 17.833 1.985 0.682 0.722 0.889 0.778 CB 1.639 10 residues pruned to eliminate duplicates Z: 47 50.647 2.175 1.366 0.686 0.935 0.630 CB 1.309 47 residues pruned to eliminate duplicates Z: 26 41.297 2.038 1.103 0.883 0.960 0.440 CA 1.451 26 residues pruned to eliminate duplicates Z: 21 25.325 1.980 0.633 0.924 1.000 0.900 CA 1.230 21 residues pruned to eliminate duplicates Z: 13 10.876 1.857 0.857 0.427 0.833 0.500 CB 1.179 13 residues pruned to eliminate duplicates Z: 48 48.562 2.176 1.237 0.702 0.872 0.617 CB 1.387 48 residues pruned to eliminate duplicates Z: 26 42.051 2.046 1.029 0.915 1.000 0.800 CA 1.432 26 residues pruned to eliminate duplicates Z: 15 19.421 1.902 0.689 0.863 0.929 0.714 CA 1.276 15 residues pruned to eliminate duplicates Z: 8 9.302 1.758 0.904 0.595 0.714 0.714 N 1.343 7 residues pruned to eliminate duplicates Z: 25 50.131 2.090 1.558 0.923 0.958 0.542 CB 1.403 22 residues pruned to eliminate duplicates Z: 8 4.563 1.858 0.207 0.381 0.857 0.714 CA 1.018 8 residues pruned to eliminate duplicates Z: 12 14.343 1.799 0.495 0.831 0.909 0.818 CA 1.330 12 residues pruned to eliminate duplicates Z: 24 50.653 2.185 1.287 0.916 1.000 0.652 CB 1.493 24 residues pruned to eliminate duplicates Z: 51 34.149 1.927 0.955 0.603 0.900 0.520 CB 1.291 51 residues pruned to eliminate duplicates Z: 13 10.577 1.796 0.863 0.779 0.833 0.750 CA 0.856 13 residues pruned to eliminate duplicates Z: 7 9.437 1.884 0.444 0.834 0.833 0.833 CB 1.274 7 residues pruned to eliminate duplicates Z: 19 12.903 1.815 0.658 0.463 0.833 0.611 CB 1.259 19 residues pruned to eliminate duplicates Z: 11 21.532 2.113 1.166 0.681 0.900 0.500 CB 1.400 11 residues pruned to eliminate duplicates Z: 12 19.721 1.966 0.525 0.920 0.909 0.727 CB 1.536 Z: 23 38.791 1.974 1.161 0.913 0.955 0.773 CB 1.437 23 residues pruned to eliminate duplicates Z: 9 8.028 1.778 0.821 0.694 1.000 0.750 CB 0.734 Z: 26 35.655 1.945 0.929 0.894 0.960 0.800 CB 1.420 26 residues pruned to eliminate duplicates Z: 14 27.974 2.200 0.702 0.858 0.923 0.846 CB 1.653 14 residues pruned to eliminate duplicates Z: 14 36.934 2.262 1.115 0.927 1.000 0.769 CB 1.501 14 residues pruned to eliminate duplicates Z: 26 48.227 2.039 1.284 0.938 1.000 0.680 CA 1.441 26 residues pruned to eliminate duplicates Z: 26 44.808 2.037 1.195 0.907 1.000 0.680 CA 1.424 26 residues pruned to eliminate duplicates Z: 17 17.158 1.910 0.637 0.503 0.938 0.562 CB 1.460 17 residues pruned to eliminate duplicates Z: 19 9.523 1.794 0.615 0.424 0.778 0.500 CB 1.078 Z: 24 25.249 2.005 1.105 0.522 0.870 0.565 CB 1.404 22 residues pruned to eliminate duplicates Z: 11 18.320 2.029 0.433 0.907 1.000 0.700 CA 1.416 11 residues pruned to eliminate duplicates Z: 7 5.778 1.951 0.439 0.538 0.667 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 22 20.308 2.079 0.549 0.589 0.857 0.667 CB 1.474 22 residues pruned to eliminate duplicates Z: 26 42.659 2.160 1.070 0.908 0.960 0.440 CB 1.412 26 residues pruned to eliminate duplicates Z: 22 13.569 1.809 0.465 0.548 0.810 0.619 CB 1.317 22 residues pruned to eliminate duplicates Z: 12 11.180 1.821 0.529 0.759 0.909 0.636 CB 1.058 12 residues pruned to eliminate duplicates Z: 23 23.383 2.044 0.473 0.654 0.955 0.727 CA 1.504 23 residues pruned to eliminate duplicates Z: 6 7.789 1.841 0.470 0.680 0.800 0.800 CB 1.363 4 residues pruned to eliminate duplicates Z: 8 5.151 2.097 0.591 0.465 0.857 0.571 CB 0.705 8 residues pruned to eliminate duplicates Z: 26 41.666 2.070 0.938 0.927 0.960 0.480 CB 1.517 26 residues pruned to eliminate duplicates Z: 15 15.917 1.846 0.543 0.837 1.000 0.643 CA 1.117 15 residues pruned to eliminate duplicates Z: 7 6.686 1.862 0.592 0.397 0.667 0.500 CB 1.541 7 residues pruned to eliminate duplicates Z: 7 3.875 1.779 -0.317 0.587 1.000 0.667 N 1.197 7 residues pruned to eliminate duplicates Z: 42 25.043 1.970 0.680 0.605 0.854 0.488 CB 1.252 42 residues pruned to eliminate duplicates Z: 10 4.073 1.518 -0.162 0.562 1.000 0.667 CB 1.005 Z: 7 6.448 2.062 0.326 0.333 0.833 0.500 CB 1.387 7 residues pruned to eliminate duplicates Z: 10 9.419 2.029 0.646 0.416 0.889 0.333 CB 1.155 10 residues pruned to eliminate duplicates Z: 16 11.640 1.952 0.602 0.552 0.867 0.600 CB 1.054 16 residues pruned to eliminate duplicates Z: 14 20.929 2.111 1.118 0.470 0.846 0.538 CB 1.582 21 residues pruned to eliminate duplicates Z: 27 17.027 1.903 0.492 0.556 0.846 0.423 CA 1.315 27 residues pruned to eliminate duplicates Z: 23 23.203 2.101 0.284 0.692 0.955 0.591 CA 1.611 10 residues pruned to eliminate duplicates Z: 15 36.691 2.261 0.960 0.889 1.000 0.500 CB 1.593 15 residues pruned to eliminate duplicates Z: 11 8.016 1.872 0.476 0.433 0.800 0.400 CB 1.229 11 residues pruned to eliminate duplicates Z: 26 38.919 2.061 0.773 0.939 0.960 0.760 CA 1.542 26 residues pruned to eliminate duplicates Z: 23 26.932 2.079 0.590 0.663 0.955 0.682 CA 1.564 23 residues pruned to eliminate duplicates Z: 12 25.706 2.091 1.155 0.698 0.909 0.636 CB 1.579 12 residues pruned to eliminate duplicates Z: 18 14.473 1.833 1.025 0.440 0.824 0.706 CB 1.222 15 residues pruned to eliminate duplicates Z: 25 40.150 2.068 0.819 0.942 0.958 0.792 CA 1.576 25 residues pruned to eliminate duplicates Z: 26 43.961 2.056 1.043 0.937 1.000 0.880 CA 1.457 26 residues pruned to eliminate duplicates Z: 9 4.175 1.800 0.177 0.512 0.625 0.250 CB 1.101 Z: 20 13.526 1.913 0.482 0.547 0.895 0.579 CB 1.169 20 residues pruned to eliminate duplicates Z: 8 10.937 1.695 1.363 0.596 0.857 0.857 CB 1.099 Z: 17 14.373 1.884 0.807 0.504 0.875 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 7 5.001 1.637 -0.213 0.772 1.000 0.667 CB 1.246 Z: 27 39.239 2.038 0.836 0.939 0.962 0.923 CA 1.486 27 residues pruned to eliminate duplicates Z: 15 8.461 1.955 0.301 0.428 0.786 0.429 CB 1.220 15 residues pruned to eliminate duplicates Z: 27 39.693 2.021 1.005 0.896 0.962 0.808 CA 1.432 27 residues pruned to eliminate duplicates Z: 27 46.130 2.091 1.242 0.901 0.962 0.692 CB 1.432 27 residues pruned to eliminate duplicates Z: 50 51.780 2.118 1.209 0.705 0.898 0.592 CB 1.461 55 residues pruned to eliminate duplicates Z: 14 12.476 2.094 0.903 0.477 0.769 0.538 CB 1.156 14 residues pruned to eliminate duplicates Z: 16 6.486 1.688 0.191 0.504 0.800 0.400 N 1.037 8 residues pruned to eliminate duplicates Z: 20 13.225 1.799 0.655 0.471 0.789 0.579 CB 1.329 20 residues pruned to eliminate duplicates Z: 48 40.549 2.051 1.055 0.654 0.894 0.532 CB 1.361 48 residues pruned to eliminate duplicates Z: 17 10.926 1.877 0.372 0.489 0.812 0.562 CB 1.320 17 residues pruned to eliminate duplicates Z: 9 5.594 1.764 0.383 0.515 1.000 0.750 CB 0.798 9 residues pruned to eliminate duplicates Z: 9 7.208 1.579 0.695 0.579 0.875 0.500 CB 1.009 Z: 58 35.041 1.968 0.944 0.592 0.842 0.614 CB 1.320 58 residues pruned to eliminate duplicates Z: 25 43.915 2.082 1.269 0.917 0.958 0.417 CB 1.397 25 residues pruned to eliminate duplicates Z: 6 3.155 1.516 0.139 0.382 1.000 0.600 CB 0.926 Z: 12 17.988 1.919 0.409 0.872 1.000 0.636 CA 1.462 12 residues pruned to eliminate duplicates Z: 16 13.508 1.871 0.873 0.436 0.867 0.467 CB 1.227 16 residues pruned to eliminate duplicates Z: 17 27.848 1.893 0.734 0.892 1.000 0.688 CB 1.524 17 residues pruned to eliminate duplicates Z: 12 12.098 2.086 0.431 0.505 0.818 0.545 CB 1.487 12 residues pruned to eliminate duplicates Z: 16 20.670 1.841 1.206 0.574 0.867 0.467 CB 1.412 16 residues pruned to eliminate duplicates Z: 14 42.032 2.302 1.178 0.887 1.000 0.769 CB 1.676 13 residues pruned to eliminate duplicates Z: 10 5.704 1.665 0.405 0.371 0.889 0.778 CB 1.049 Z: 16 17.493 1.791 0.703 0.858 1.000 0.533 CA 1.091 16 residues pruned to eliminate duplicates Z: 27 40.026 2.013 0.874 0.935 1.000 0.769 CA 1.450 27 residues pruned to eliminate duplicates Z: 15 21.216 1.871 0.714 0.912 1.000 0.714 CA 1.252 15 residues pruned to eliminate duplicates Z: 13 12.414 1.736 0.651 0.559 0.833 0.583 O 1.417 13 residues pruned to eliminate duplicates Z: 17 7.222 1.863 0.123 0.532 0.812 0.625 CB 1.030 16 residues pruned to eliminate duplicates Z: 55 46.797 2.112 1.009 0.664 0.889 0.648 CB 1.451 55 residues pruned to eliminate duplicates Z: 7 3.820 1.571 0.844 0.382 0.667 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 26 40.279 1.973 1.253 0.919 1.000 0.640 CB 1.278 26 residues pruned to eliminate duplicates Z: 11 4.160 1.622 0.465 0.358 0.900 0.500 N 0.717 Z: 25 36.882 2.041 0.858 0.931 0.958 0.833 CB 1.448 25 residues pruned to eliminate duplicates Z: 21 21.435 2.053 0.456 0.691 0.900 0.750 CA 1.496 21 residues pruned to eliminate duplicates Z: 7 3.535 1.629 0.135 0.471 1.000 0.667 CB 0.804 Z: 39 41.298 2.048 0.992 0.713 0.947 0.658 CB 1.430 58 residues pruned to eliminate duplicates Z: 8 12.567 2.062 0.311 0.896 1.000 0.857 CB 1.258 Z: 21 37.879 2.158 1.002 0.929 1.000 0.900 CA 1.372 21 residues pruned to eliminate duplicates Z: 9 17.543 1.953 1.186 0.618 1.000 0.625 CA 1.299 9 residues pruned to eliminate duplicates Z: 14 17.260 2.019 0.823 0.504 0.923 0.462 CB 1.403 14 residues pruned to eliminate duplicates Z: 9 10.948 2.138 0.355 0.568 0.875 0.375 CB 1.430 9 residues pruned to eliminate duplicates Z: 16 15.610 1.813 0.575 0.843 1.000 0.800 CA 1.051 16 residues pruned to eliminate duplicates Z: 48 41.721 2.151 1.138 0.686 0.851 0.702 CB 1.311 48 residues pruned to eliminate duplicates Z: 7 5.214 1.536 0.191 0.531 1.000 0.500 CB 1.129 Z: 26 38.675 2.040 0.968 0.895 0.960 0.760 CA 1.439 26 residues pruned to eliminate duplicates Z: 25 26.391 2.090 1.060 0.441 0.958 0.542 CB 1.388 25 residues pruned to eliminate duplicates Z: 41 39.567 2.050 1.076 0.739 0.875 0.525 CB 1.356 41 residues pruned to eliminate duplicates Z: 9 5.245 1.665 -0.131 0.725 0.875 0.875 N 1.195 9 residues pruned to eliminate duplicates Z: 35 15.440 1.871 0.575 0.451 0.794 0.559 CB 1.190 12 residues pruned to eliminate duplicates Z: 7 7.681 1.662 0.835 0.632 0.833 0.833 N 1.090 Z: 14 23.019 2.047 0.863 0.806 0.923 0.692 CA 1.388 14 residues pruned to eliminate duplicates Z: 18 26.318 2.373 1.043 0.472 0.941 0.529 CB 1.439 18 residues pruned to eliminate duplicates Z: 26 47.391 2.035 1.273 0.932 1.000 0.880 CA 1.432 26 residues pruned to eliminate duplicates Z: 8 14.958 1.975 1.018 0.735 0.857 0.857 CB 1.340 Z: 6 4.888 1.452 0.669 0.625 0.800 0.600 N 1.003 6 residues pruned to eliminate duplicates Z: 17 16.083 1.682 0.718 0.825 1.000 0.562 CA 1.050 17 residues pruned to eliminate duplicates Z: 10 15.900 1.975 1.100 0.581 0.889 0.778 CB 1.330 10 residues pruned to eliminate duplicates Z: 12 17.424 2.240 0.760 0.381 0.909 0.364 CB 1.665 12 residues pruned to eliminate duplicates Z: 57 39.550 2.008 0.966 0.639 0.839 0.643 CB 1.401 58 residues pruned to eliminate duplicates Z: 16 18.810 1.838 0.731 0.889 1.000 0.800 CA 1.099 16 residues pruned to eliminate duplicates Z: 24 37.041 2.324 1.235 0.629 0.913 0.739 CB 1.442 24 residues pruned to eliminate duplicates Z: 27 30.681 1.999 0.635 0.894 0.923 0.923 CA 1.430 27 residues pruned to eliminate duplicates Z: 27 35.292 1.975 0.864 0.903 1.000 0.846 CA 1.341 27 residues pruned to eliminate duplicates Z: 16 15.619 1.759 0.575 0.825 1.000 0.800 CA 1.098 16 residues pruned to eliminate duplicates Z: 16 18.824 1.787 0.718 0.867 1.000 0.600 CA 1.158 16 residues pruned to eliminate duplicates Z: 6 4.891 2.088 0.318 0.515 0.600 0.600 CA 1.305 6 residues pruned to eliminate duplicates Z: 8 8.381 1.760 1.144 0.732 1.000 0.857 CB 0.681 8 residues pruned to eliminate duplicates Z: 25 48.879 2.095 1.076 0.955 1.000 0.750 CB 1.576 25 residues pruned to eliminate duplicates Z: 8 3.205 1.723 -0.221 0.543 1.000 0.571 CB 0.865 Z: 9 10.961 1.687 1.256 0.701 0.875 0.875 CB 0.969 8 residues pruned to eliminate duplicates Z: 27 42.963 2.027 1.157 0.927 0.962 0.808 CA 1.405 27 residues pruned to eliminate duplicates Z: 15 17.445 1.880 0.699 0.857 0.929 0.643 CA 1.158 15 residues pruned to eliminate duplicates Z: 11 6.767 1.662 0.712 0.340 0.800 0.700 CA 1.119 9 residues pruned to eliminate duplicates Z: 57 39.212 1.960 0.906 0.622 0.893 0.518 CB 1.401 58 residues pruned to eliminate duplicates Z: 7 3.041 1.720 0.058 0.508 0.667 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 14 7.685 1.640 0.425 0.505 0.769 0.538 CB 1.180 14 residues pruned to eliminate duplicates Z: 25 47.693 2.075 1.095 0.957 1.000 0.708 CB 1.538 25 residues pruned to eliminate duplicates Z: 9 18.708 2.077 0.474 0.911 1.000 0.750 CA 1.531 9 residues pruned to eliminate duplicates Z: 15 37.181 2.161 1.244 0.897 1.000 0.786 CB 1.467 14 residues pruned to eliminate duplicates Z: 6 2.065 1.660 -0.378 0.467 0.800 0.600 CB 1.156 Z: 7 2.805 1.685 0.354 0.404 0.667 0.500 CB 0.833 7 residues pruned to eliminate duplicates Z: 13 19.286 1.835 0.567 0.873 1.000 0.833 CA 1.411 13 residues pruned to eliminate duplicates Z: 27 38.575 1.995 0.992 0.925 1.000 0.846 CA 1.336 27 residues pruned to eliminate duplicates Z: 55 45.343 1.922 1.112 0.641 0.981 0.389 CB 1.358 55 residues pruned to eliminate duplicates Z: 8 6.072 1.565 1.248 0.339 0.714 0.429 CA 1.089 8 residues pruned to eliminate duplicates Z: 28 60.334 2.229 1.496 0.901 0.963 0.815 CB 1.547 28 residues pruned to eliminate duplicates Z: 10 11.302 1.769 0.652 0.536 0.889 0.556 C 1.400 10 residues pruned to eliminate duplicates Z: 14 18.133 1.762 0.738 0.878 0.923 0.692 CB 1.291 22 residues pruned to eliminate duplicates Z: 8 8.916 1.707 0.987 0.471 0.857 0.714 CB 1.194 6 residues pruned to eliminate duplicates Z: 9 4.496 1.626 -0.326 0.618 1.000 0.625 CB 1.298 Z: 14 11.083 1.826 0.523 0.400 0.846 0.462 N 1.452 14 residues pruned to eliminate duplicates Z: 53 42.034 2.020 0.965 0.662 0.904 0.596 CB 1.398 53 residues pruned to eliminate duplicates Z: 8 3.595 1.476 0.240 0.502 0.714 0.571 C 1.036 Z: 13 14.331 1.765 0.548 0.916 1.000 1.000 CA 1.069 13 residues pruned to eliminate duplicates Z: 8 5.569 1.783 0.322 0.476 0.714 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 12 6.426 1.815 0.347 0.264 0.909 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 12 12.081 1.709 0.685 0.534 0.909 0.545 CB 1.346 10 residues pruned to eliminate duplicates Z: 6 4.043 1.649 0.260 0.471 0.800 0.600 CA 1.119 Z: 19 15.878 1.914 0.777 0.597 0.833 0.611 CB 1.203 19 residues pruned to eliminate duplicates Z: 17 12.831 1.757 0.587 0.772 0.938 0.500 CA 0.965 17 residues pruned to eliminate duplicates Z: 9 11.318 1.704 0.838 0.904 0.875 0.375 CB 1.039 9 residues pruned to eliminate duplicates Z: 13 15.520 1.790 0.413 0.882 1.000 0.833 CA 1.282 13 residues pruned to eliminate duplicates Z: 15 17.033 1.778 0.498 0.876 0.929 0.571 CA 1.337 14 residues pruned to eliminate duplicates Z: 16 22.081 2.036 1.146 0.507 0.933 0.333 CB 1.389 16 residues pruned to eliminate duplicates Z: 37 48.624 2.173 1.294 0.751 0.917 0.778 CB 1.417 37 residues pruned to eliminate duplicates Z: 6 2.938 1.774 -0.340 0.608 0.800 0.600 CB 1.266 Z: 6 9.266 2.024 0.590 0.510 0.800 0.600 CA 1.594 6 residues pruned to eliminate duplicates Z: 7 5.857 1.804 -0.198 0.716 1.000 0.667 CB 1.359 8 residues pruned to eliminate duplicates Z: 27 40.152 2.027 0.969 0.931 1.000 0.885 CA 1.378 27 residues pruned to eliminate duplicates Z: 14 21.698 1.999 0.894 0.596 0.923 0.692 CB 1.572 14 residues pruned to eliminate duplicates Z: 48 22.024 1.849 0.884 0.407 0.830 0.489 CB 1.225 69 residues pruned to eliminate duplicates Z: 22 22.849 2.021 0.587 0.690 0.905 0.714 CA 1.445 24 residues pruned to eliminate duplicates Z: 23 17.759 1.761 0.594 0.715 0.909 0.455 CA 1.221 23 residues pruned to eliminate duplicates Z: 17 8.613 1.889 0.222 0.349 0.812 0.438 CB 1.353 17 residues pruned to eliminate duplicates Z: 19 24.748 2.107 1.116 0.531 0.889 0.556 CB 1.427 19 residues pruned to eliminate duplicates Z: 24 45.819 2.141 1.358 0.905 0.957 0.391 CB 1.408 24 residues pruned to eliminate duplicates Z: 12 14.504 1.872 0.992 0.587 0.818 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 14 16.508 1.806 0.474 0.873 1.000 0.769 CA 1.253 14 residues pruned to eliminate duplicates Z: 7 4.914 1.629 0.354 0.559 0.833 0.833 CB 1.030 7 residues pruned to eliminate duplicates Z: 7 10.063 1.987 1.012 0.532 0.667 0.500 CB 1.493 5 residues pruned to eliminate duplicates Z: 11 16.722 1.798 0.919 0.658 1.000 0.700 CB 1.322 Z: 10 4.708 1.838 0.130 0.455 0.778 0.556 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 4.475 1.766 0.614 0.394 0.500 0.500 CB 1.434 6 residues pruned to eliminate duplicates Z: 7 2.321 1.382 0.240 0.382 0.667 0.333 O 0.940 Z: 10 19.380 1.946 0.906 0.701 1.000 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 10 11.943 1.596 1.115 0.554 0.889 0.889 CB 1.259 10 residues pruned to eliminate duplicates Z: 6 7.542 1.816 0.601 0.450 1.000 0.800 CA 1.221 6 residues pruned to eliminate duplicates Z: 9 13.781 1.727 0.575 0.808 1.000 0.875 CA 1.369 9 residues pruned to eliminate duplicates 6 0.664 1.437 0.330 0.295 0.600 0.600 CB 0.326 ? Z: 8 3.537 1.532 0.029 0.586 0.857 0.571 CB 0.911 Z: 17 18.131 1.983 0.883 0.671 0.812 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 25 41.986 2.022 1.143 0.944 0.958 0.542 CB 1.428 25 residues pruned to eliminate duplicates Z: 9 2.948 1.759 0.182 0.283 0.625 0.250 CB 1.024 9 residues pruned to eliminate duplicates Z: 6 5.347 1.659 0.039 0.634 1.000 0.600 CB 1.223 8 residues pruned to eliminate duplicates Z: 9 7.266 1.745 0.376 0.529 0.750 0.750 N 1.386 Z: 7 6.193 1.725 0.240 0.490 0.833 0.500 CB 1.434 7 residues pruned to eliminate duplicates Z: 15 28.375 2.265 1.009 0.888 0.857 0.500 CB 1.401 16 residues pruned to eliminate duplicates Z: 25 42.987 2.092 1.360 0.903 0.917 0.375 CB 1.383 25 residues pruned to eliminate duplicates Z: 14 16.545 1.763 0.515 0.914 0.923 0.615 CA 1.317 11 residues pruned to eliminate duplicates Z: 46 57.487 2.154 1.260 0.729 0.956 0.800 CB 1.499 58 residues pruned to eliminate duplicates Z: 16 14.964 1.781 0.699 0.830 0.933 0.667 CA 1.029 16 residues pruned to eliminate duplicates Z: 26 41.955 2.006 1.069 0.922 1.000 0.880 CA 1.421 26 residues pruned to eliminate duplicates Z: 10 5.876 1.295 0.502 0.685 0.889 0.667 N 0.956 10 residues pruned to eliminate duplicates Z: 26 38.558 2.015 1.137 0.913 0.920 0.320 CB 1.378 26 residues pruned to eliminate duplicates Z: 8 16.751 1.902 0.960 0.584 1.000 0.714 C 1.568 8 residues pruned to eliminate duplicates Z: 8 4.717 1.684 0.312 0.445 0.857 0.714 CB 0.996 Z: 26 40.766 2.039 1.057 0.912 0.960 0.600 CA 1.434 26 residues pruned to eliminate duplicates Z: 7 3.983 1.718 0.208 0.345 0.833 0.333 CB 1.113 Z: 27 39.523 1.944 1.058 0.879 1.000 0.654 CA 1.405 27 residues pruned to eliminate duplicates Z: 7 12.846 2.041 0.885 0.806 1.000 0.833 N 1.043 7 residues pruned to eliminate duplicates Z: 8 5.124 1.591 0.013 0.507 0.857 0.571 O 1.393 Z: 9 10.804 1.928 0.691 0.679 0.875 0.500 N 1.136 8 residues pruned to eliminate duplicates Z: 6 3.010 1.476 0.497 0.492 0.600 0.400 CA 1.024 6 1.503 1.320 0.065 0.313 0.800 0.400 CA 0.735 ? Z: 15 20.828 1.868 0.835 0.868 1.000 0.643 CA 1.187 15 residues pruned to eliminate duplicates Z: 6 7.445 1.833 0.447 0.366 1.000 0.600 CA 1.451 6 residues pruned to eliminate duplicates Z: 18 8.941 1.975 0.819 0.232 0.706 0.471 CB 1.169 18 residues pruned to eliminate duplicates 6 1.739 1.363 0.055 0.298 0.600 0.600 N 1.130 ? Z: 22 12.409 1.820 0.746 0.331 0.810 0.429 CB 1.267 22 residues pruned to eliminate duplicates Z: 7 3.319 1.802 0.461 0.399 0.667 0.500 CB 0.858 7 residues pruned to eliminate duplicates Z: 6 2.502 1.540 0.062 0.588 0.800 0.600 CB 0.786 6 residues pruned to eliminate duplicates Z: 58 43.561 2.060 1.126 0.631 0.842 0.667 CB 1.383 61 residues pruned to eliminate duplicates Z: 26 42.201 2.037 1.071 0.917 0.960 0.680 CB 1.471 26 residues pruned to eliminate duplicates Z: 9 7.800 1.776 0.107 0.717 1.000 0.750 CB 1.152 8 residues pruned to eliminate duplicates Z: 14 26.343 2.128 1.129 0.635 0.923 0.692 CB 1.539 14 residues pruned to eliminate duplicates Z: 15 38.950 2.226 1.233 0.904 1.000 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 14 8.634 1.924 0.399 0.251 0.769 0.538 CB 1.540 14 residues pruned to eliminate duplicates Z: 7 4.402 1.611 0.253 0.417 0.833 0.500 CB 1.166 Z: 26 44.375 2.009 1.161 0.919 1.000 0.720 CA 1.441 26 residues pruned to eliminate duplicates Z: 16 10.276 1.758 0.936 0.387 0.800 0.533 CA 1.099 16 residues pruned to eliminate duplicates Z: 7 3.303 1.875 -0.272 0.383 1.000 0.500 CB 1.118 Z: 12 6.319 1.648 0.373 0.426 0.818 0.455 CB 1.112 13 residues pruned to eliminate duplicates Z: 9 27.123 2.051 1.405 0.673 1.000 1.000 CB 1.657 9 residues pruned to eliminate duplicates Z: 7 4.648 1.634 -0.061 0.555 1.000 0.500 CB 1.172 Z: 25 48.582 2.106 1.033 0.943 1.000 0.667 CA 1.605 25 residues pruned to eliminate duplicates Z: 26 42.449 2.026 1.105 0.922 1.000 0.880 CA 1.400 26 residues pruned to eliminate duplicates Z: 12 7.110 1.640 0.877 0.624 0.727 0.636 CB 0.852 12 residues pruned to eliminate duplicates Z: 17 13.479 1.785 0.716 0.485 0.812 0.688 CB 1.375 17 residues pruned to eliminate duplicates Z: 22 11.110 1.835 0.587 0.376 0.810 0.381 CB 1.174 22 residues pruned to eliminate duplicates Z: 12 13.615 2.170 0.312 0.471 0.909 0.455 CB 1.632 12 residues pruned to eliminate duplicates Z: 6 4.864 1.333 0.409 0.700 1.000 1.000 CA 0.965 Z: 14 8.657 1.761 0.133 0.480 0.923 0.231 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 16.970 1.899 0.549 0.879 0.923 0.462 CA 1.257 14 residues pruned to eliminate duplicates Z: 24 14.410 1.881 0.724 0.486 0.826 0.652 CB 1.138 24 residues pruned to eliminate duplicates Z: 13 9.020 1.782 0.858 0.538 0.833 0.750 CB 0.909 Z: 16 6.559 1.557 0.628 0.258 0.733 0.467 CB 1.202 Z: 6 3.044 1.547 -0.177 0.804 1.000 0.800 CB 0.820 3 residues pruned to eliminate duplicates Z: 13 15.473 2.137 0.924 0.541 0.750 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 12 11.991 1.917 0.492 0.542 0.818 0.545 CB 1.484 12 residues pruned to eliminate duplicates Z: 6 7.953 2.037 0.089 0.545 1.000 0.600 CA 1.534 6 residues pruned to eliminate duplicates Z: 17 13.232 1.970 0.711 0.439 0.688 0.438 CB 1.520 17 residues pruned to eliminate duplicates Z: 18 7.923 1.716 0.211 0.538 0.941 0.529 CB 0.946 25 residues pruned to eliminate duplicates Z: 15 14.220 1.769 0.701 0.564 1.000 0.643 CB 1.187 14 residues pruned to eliminate duplicates 452 residues left after pruning, divided into chains as follows: A: 27 B: 11 C: 59 D: 24 E: 95 F: 104 G: 119 H: 13 CC for partial structure against native data = 42.50 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.481, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.677, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.699, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.702, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2409 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.912 2.211 0.850 0.588 0.800 0.600 CB 1.591 B: 26 14.653 1.896 0.605 0.382 0.800 0.520 CB 1.365 11 residues pruned to eliminate duplicates C: 27 45.046 2.137 1.055 0.893 0.923 0.769 CB 1.565 D: 37 28.744 2.137 0.803 0.492 0.861 0.472 CB 1.455 E: 10 16.938 2.116 1.241 0.512 0.778 0.444 CB 1.513 10 residues pruned to eliminate duplicates F: 12 34.189 2.439 0.782 0.921 1.000 0.727 CB 1.669 G: 9 14.744 2.376 0.756 0.547 0.625 0.500 N 1.909 H: 14 20.453 2.129 0.963 0.541 0.846 0.538 CA 1.541 14 residues pruned to eliminate duplicates I: 10 24.516 2.271 1.216 0.621 0.889 0.556 CB 1.630 10 residues pruned to eliminate duplicates J: 38 35.258 2.223 0.648 0.575 0.892 0.595 CB 1.649 K: 15 33.021 2.251 0.958 0.896 0.929 0.929 CB 1.545 14 residues pruned to eliminate duplicates L: 19 19.954 2.074 0.895 0.336 0.833 0.556 CB 1.718 M: 14 21.774 2.138 0.762 0.530 0.923 0.538 CB 1.685 N: 12 34.058 2.314 0.968 0.926 1.000 0.909 CB 1.581 12 residues pruned to eliminate duplicates O: 35 33.559 2.202 0.659 0.568 0.912 0.529 CB 1.618 34 residues pruned to eliminate duplicates P: 25 52.222 2.225 1.161 0.911 0.958 0.750 CB 1.640 26 residues pruned to eliminate duplicates Q: 39 27.759 2.169 0.855 0.440 0.816 0.447 CB 1.459 30 residues pruned to eliminate duplicates R: 29 22.444 2.187 0.756 0.413 0.821 0.464 CB 1.473 29 residues pruned to eliminate duplicates S: 46 35.209 2.175 0.557 0.600 0.867 0.644 CB 1.625 38 residues pruned to eliminate duplicates T: 23 29.965 2.404 0.697 0.679 0.818 0.727 CB 1.624 21 residues pruned to eliminate duplicates U: 14 30.371 2.281 0.599 0.921 1.000 0.846 CB 1.625 14 residues pruned to eliminate duplicates V: 14 27.382 2.218 0.589 0.914 1.000 0.923 CA 1.524 14 residues pruned to eliminate duplicates W: 57 50.868 2.191 0.977 0.614 0.893 0.518 CB 1.578 X: 26 49.668 2.203 1.190 0.885 0.960 0.840 CB 1.548 26 residues pruned to eliminate duplicates Y: 19 19.212 1.960 1.099 0.459 0.833 0.611 CA 1.377 16 residues pruned to eliminate duplicates Z: 48 36.247 2.163 1.008 0.554 0.809 0.532 CB 1.429 46 residues pruned to eliminate duplicates Z: 26 55.871 2.297 1.101 0.922 1.000 0.800 CB 1.628 Z: 46 37.608 2.145 0.746 0.617 0.889 0.711 CB 1.508 46 residues pruned to eliminate duplicates Z: 26 49.919 2.208 1.037 0.914 1.000 0.840 CB 1.569 26 residues pruned to eliminate duplicates Z: 27 24.159 2.220 0.856 0.466 0.769 0.462 CB 1.547 27 residues pruned to eliminate duplicates Z: 25 58.256 2.250 1.339 0.931 0.958 0.792 CB 1.648 25 residues pruned to eliminate duplicates Z: 27 46.809 2.165 1.166 0.905 0.923 0.769 CB 1.510 27 residues pruned to eliminate duplicates Z: 27 50.362 2.265 1.018 0.893 1.000 0.769 CA 1.552 27 residues pruned to eliminate duplicates Z: 48 35.734 2.126 0.716 0.543 0.872 0.574 CB 1.570 48 residues pruned to eliminate duplicates Z: 7 8.684 1.888 0.709 0.410 0.833 0.667 CB 1.448 Z: 26 49.690 2.198 1.038 0.906 1.000 0.760 CB 1.578 26 residues pruned to eliminate duplicates Z: 14 23.437 2.188 0.537 0.864 0.923 0.923 CB 1.535 14 residues pruned to eliminate duplicates Z: 15 19.878 2.206 0.675 0.601 0.786 0.429 CB 1.663 15 residues pruned to eliminate duplicates Z: 27 55.917 2.246 1.168 0.920 1.000 0.577 CB 1.586 27 residues pruned to eliminate duplicates Z: 22 23.554 2.049 0.951 0.561 0.810 0.619 CB 1.497 9 residues pruned to eliminate duplicates Z: 25 50.044 2.243 1.144 0.916 0.958 0.792 CB 1.565 25 residues pruned to eliminate duplicates Z: 12 16.302 2.086 0.713 0.556 0.818 0.636 CB 1.592 12 residues pruned to eliminate duplicates Z: 42 44.022 2.150 0.839 0.725 1.000 0.585 CB 1.419 Z: 47 36.175 2.194 0.882 0.545 0.870 0.522 CB 1.421 47 residues pruned to eliminate duplicates Z: 27 24.435 2.017 0.435 0.672 0.962 0.692 CB 1.470 Z: 15 20.291 2.106 0.936 0.572 0.786 0.571 CB 1.580 13 residues pruned to eliminate duplicates Z: 25 41.454 2.218 1.004 0.883 0.917 0.667 CB 1.501 25 residues pruned to eliminate duplicates Z: 15 13.572 1.798 0.729 0.489 0.929 0.500 CB 1.271 Z: 25 54.515 2.239 1.209 0.917 0.958 0.833 CB 1.657 25 residues pruned to eliminate duplicates Z: 26 42.413 2.182 0.848 0.890 1.000 0.680 CA 1.513 26 residues pruned to eliminate duplicates Z: 23 25.167 2.026 0.755 0.594 0.955 0.682 CB 1.445 12 residues pruned to eliminate duplicates Z: 15 18.513 1.746 0.601 0.880 1.000 0.643 CB 1.283 15 residues pruned to eliminate duplicates Z: 16 20.616 1.955 0.502 0.839 0.933 0.867 CA 1.451 14 residues pruned to eliminate duplicates Z: 9 21.303 2.083 1.260 0.611 0.875 0.750 CB 1.647 9 residues pruned to eliminate duplicates Z: 53 52.427 2.197 1.143 0.638 0.923 0.692 CB 1.470 41 residues pruned to eliminate duplicates Z: 13 25.584 2.231 1.241 0.483 1.000 0.417 CB 1.502 33 residues pruned to eliminate duplicates Z: 55 49.677 2.199 0.944 0.655 0.889 0.630 CB 1.540 56 residues pruned to eliminate duplicates Z: 20 22.040 2.188 0.992 0.569 0.789 0.579 CB 1.375 20 residues pruned to eliminate duplicates Z: 6 15.319 2.312 0.811 0.694 0.800 0.600 CB 1.712 Z: 28 30.205 2.123 1.159 0.505 0.815 0.630 CB 1.548 28 residues pruned to eliminate duplicates Z: 13 32.169 2.282 0.811 0.899 1.000 1.000 CB 1.607 13 residues pruned to eliminate duplicates Z: 38 55.763 2.261 1.241 0.753 0.919 0.622 CB 1.571 36 residues pruned to eliminate duplicates Z: 26 54.179 2.320 1.153 0.920 0.960 0.880 CA 1.592 26 residues pruned to eliminate duplicates Z: 27 44.819 2.137 1.182 0.887 0.923 0.846 CB 1.472 27 residues pruned to eliminate duplicates Z: 10 14.512 2.150 1.191 0.520 0.667 0.556 CB 1.510 10 residues pruned to eliminate duplicates Z: 59 52.764 2.205 1.070 0.603 0.879 0.586 CB 1.566 59 residues pruned to eliminate duplicates Z: 17 21.404 1.986 0.909 0.561 0.875 0.750 CB 1.520 17 residues pruned to eliminate duplicates Z: 58 51.924 2.224 1.043 0.614 0.877 0.561 CB 1.549 67 residues pruned to eliminate duplicates Z: 27 50.066 2.258 1.072 0.896 1.000 0.769 CA 1.503 26 residues pruned to eliminate duplicates Z: 66 53.379 2.220 1.059 0.641 0.862 0.692 CB 1.473 27 residues pruned to eliminate duplicates Z: 9 13.572 2.133 1.147 0.393 0.875 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 12 24.018 2.192 1.076 0.668 0.818 0.727 CB 1.664 12 residues pruned to eliminate duplicates Z: 66 57.901 2.197 1.141 0.662 0.877 0.600 CB 1.499 70 residues pruned to eliminate duplicates Z: 28 45.291 2.052 1.071 0.910 0.963 0.667 CA 1.511 28 residues pruned to eliminate duplicates Z: 17 19.143 2.102 0.734 0.489 0.812 0.688 CB 1.635 17 residues pruned to eliminate duplicates Z: 21 19.514 1.970 0.861 0.370 0.900 0.500 CB 1.519 26 residues pruned to eliminate duplicates Z: 45 34.754 2.093 0.944 0.603 0.818 0.455 CB 1.426 45 residues pruned to eliminate duplicates Z: 47 48.518 2.122 1.128 0.690 0.913 0.587 CB 1.459 54 residues pruned to eliminate duplicates Z: 6 14.233 2.154 1.483 0.486 0.800 0.600 CB 1.508 6 residues pruned to eliminate duplicates Z: 52 53.233 2.286 0.936 0.642 0.922 0.529 CB 1.601 52 residues pruned to eliminate duplicates Z: 25 48.945 2.204 1.043 0.935 0.958 0.917 CA 1.613 25 residues pruned to eliminate duplicates Z: 38 42.902 2.187 1.060 0.693 0.892 0.703 CB 1.471 38 residues pruned to eliminate duplicates Z: 49 46.078 2.083 0.989 0.684 0.938 0.542 CB 1.446 49 residues pruned to eliminate duplicates Z: 35 63.202 2.310 1.350 0.816 0.971 0.765 CB 1.563 35 residues pruned to eliminate duplicates Z: 28 47.508 2.146 1.293 0.879 0.926 0.630 CB 1.455 28 residues pruned to eliminate duplicates Z: 27 44.459 2.102 1.018 0.917 1.000 0.769 CB 1.450 27 residues pruned to eliminate duplicates Z: 15 21.578 1.978 0.716 0.797 0.929 0.429 CA 1.411 15 residues pruned to eliminate duplicates Z: 26 53.533 2.312 1.059 0.883 1.000 0.760 CA 1.626 26 residues pruned to eliminate duplicates Z: 8 9.366 1.893 0.879 0.428 0.857 0.429 CA 1.251 8 residues pruned to eliminate duplicates Z: 13 13.981 1.941 0.874 0.496 0.833 0.583 CB 1.337 13 residues pruned to eliminate duplicates Z: 27 38.155 2.081 0.846 0.922 0.962 0.692 CB 1.425 27 residues pruned to eliminate duplicates Z: 15 19.553 1.756 0.826 0.808 1.000 0.429 CA 1.245 15 residues pruned to eliminate duplicates Z: 8 6.854 1.846 0.508 0.353 1.000 0.571 CB 1.092 Z: 28 48.155 2.196 0.973 0.878 1.000 0.704 CA 1.552 28 residues pruned to eliminate duplicates Z: 26 54.327 2.293 1.163 0.887 1.000 0.920 CA 1.580 26 residues pruned to eliminate duplicates Z: 57 43.908 2.065 0.889 0.643 0.929 0.589 CB 1.416 57 residues pruned to eliminate duplicates Z: 11 22.609 2.091 1.024 0.665 0.900 0.700 CB 1.612 11 residues pruned to eliminate duplicates Z: 57 54.424 2.192 1.085 0.655 0.893 0.536 CB 1.543 57 residues pruned to eliminate duplicates Z: 61 45.593 2.102 0.923 0.614 0.917 0.583 CB 1.426 61 residues pruned to eliminate duplicates Z: 26 42.110 2.130 0.826 0.931 1.000 0.840 CB 1.513 26 residues pruned to eliminate duplicates Z: 8 6.188 1.699 0.677 0.356 0.714 0.429 CB 1.343 7 residues pruned to eliminate duplicates Z: 14 21.853 1.976 0.507 0.931 0.923 0.769 CA 1.541 14 residues pruned to eliminate duplicates Z: 19 20.391 2.107 0.976 0.540 0.833 0.667 CB 1.331 19 residues pruned to eliminate duplicates Z: 52 49.967 2.174 1.123 0.657 0.863 0.529 CB 1.519 52 residues pruned to eliminate duplicates Z: 61 50.662 2.108 0.992 0.617 0.900 0.500 CB 1.549 61 residues pruned to eliminate duplicates Z: 34 35.083 2.206 0.619 0.588 0.909 0.576 CA 1.728 36 residues pruned to eliminate duplicates Z: 11 8.517 1.967 0.260 0.376 0.800 0.200 CB 1.550 Z: 26 45.049 2.124 1.000 0.907 1.000 0.840 CB 1.507 26 residues pruned to eliminate duplicates Z: 26 51.905 2.200 1.175 0.912 0.960 0.840 CB 1.600 26 residues pruned to eliminate duplicates Z: 55 45.264 2.090 0.923 0.671 0.944 0.685 CB 1.385 55 residues pruned to eliminate duplicates Z: 61 43.909 2.077 1.002 0.577 0.883 0.533 CB 1.433 61 residues pruned to eliminate duplicates Z: 13 12.027 1.925 0.451 0.532 0.917 0.500 CB 1.314 Z: 26 47.037 2.183 1.166 0.913 0.920 0.680 CB 1.530 26 residues pruned to eliminate duplicates Z: 26 40.336 2.118 0.848 0.904 1.000 0.720 CB 1.468 26 residues pruned to eliminate duplicates Z: 12 29.028 2.441 0.556 0.916 1.000 0.909 CB 1.628 12 residues pruned to eliminate duplicates Z: 27 48.333 2.084 1.150 0.909 0.962 0.577 CA 1.562 27 residues pruned to eliminate duplicates Z: 43 32.129 2.073 0.715 0.615 0.905 0.548 CB 1.383 40 residues pruned to eliminate duplicates Z: 7 7.802 1.939 1.003 0.248 0.833 0.667 CA 1.316 7 residues pruned to eliminate duplicates Z: 26 46.177 2.151 1.005 0.916 0.960 0.760 CA 1.575 26 residues pruned to eliminate duplicates Z: 28 43.060 2.068 1.051 0.882 1.000 0.667 CA 1.414 28 residues pruned to eliminate duplicates Z: 50 53.635 2.266 1.116 0.698 0.939 0.653 CB 1.420 50 residues pruned to eliminate duplicates Z: 12 14.442 2.073 0.780 0.579 0.818 0.727 CA 1.336 12 residues pruned to eliminate duplicates Z: 26 26.489 2.087 0.705 0.660 0.880 0.560 CB 1.459 26 residues pruned to eliminate duplicates Z: 14 24.643 1.966 0.565 0.893 1.000 0.692 CA 1.596 12 residues pruned to eliminate duplicates Z: 9 22.905 1.898 1.287 0.619 1.000 0.750 CB 1.667 9 residues pruned to eliminate duplicates Z: 50 53.683 2.276 1.109 0.651 0.918 0.714 CB 1.511 50 residues pruned to eliminate duplicates Z: 52 51.565 2.190 1.069 0.667 0.882 0.686 CB 1.548 52 residues pruned to eliminate duplicates Z: 52 54.184 2.264 1.168 0.656 0.902 0.647 CB 1.483 52 residues pruned to eliminate duplicates Z: 45 51.500 2.119 1.102 0.729 0.955 0.614 CB 1.485 47 residues pruned to eliminate duplicates Z: 7 7.859 1.877 0.988 0.576 0.667 0.500 CB 1.199 Z: 27 42.852 2.094 1.043 0.909 0.962 0.692 CB 1.450 27 residues pruned to eliminate duplicates Z: 10 29.780 2.407 0.871 0.902 1.000 0.778 CB 1.572 10 residues pruned to eliminate duplicates Z: 28 51.300 2.199 1.129 0.861 1.000 0.519 CB 1.550 28 residues pruned to eliminate duplicates Z: 71 43.425 2.128 0.889 0.599 0.843 0.586 CB 1.395 71 residues pruned to eliminate duplicates Z: 26 24.192 2.166 0.535 0.514 0.880 0.400 CB 1.631 50 residues pruned to eliminate duplicates Z: 10 14.910 1.936 0.763 0.600 0.889 0.778 CA 1.490 10 residues pruned to eliminate duplicates Z: 11 17.661 2.041 0.529 0.877 1.000 0.900 CB 1.299 11 residues pruned to eliminate duplicates Z: 26 47.481 2.152 1.036 0.917 0.960 0.680 CA 1.593 26 residues pruned to eliminate duplicates Z: 10 12.702 2.212 0.288 0.576 1.000 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 26 57.032 2.220 1.273 0.916 1.000 0.600 CB 1.597 26 residues pruned to eliminate duplicates Z: 48 32.219 2.152 0.712 0.538 0.851 0.468 CB 1.445 48 residues pruned to eliminate duplicates Z: 12 17.585 1.937 0.606 0.847 1.000 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 23 14.715 2.108 0.863 0.292 0.727 0.500 CB 1.388 23 residues pruned to eliminate duplicates Z: 20 22.028 2.071 0.837 0.525 0.842 0.421 CB 1.539 20 residues pruned to eliminate duplicates Z: 27 39.593 2.102 1.076 0.881 0.885 0.769 CA 1.456 27 residues pruned to eliminate duplicates Z: 11 14.693 1.928 0.191 0.875 1.000 0.900 CA 1.472 Z: 47 53.605 2.293 0.988 0.715 0.913 0.543 CB 1.563 47 residues pruned to eliminate duplicates Z: 25 61.810 2.253 1.460 0.942 0.958 0.875 CB 1.648 25 residues pruned to eliminate duplicates Z: 26 36.443 2.137 0.731 0.901 0.960 0.920 CA 1.465 26 residues pruned to eliminate duplicates Z: 32 28.141 2.190 0.662 0.557 0.871 0.613 CB 1.509 32 residues pruned to eliminate duplicates Z: 17 23.571 2.155 1.095 0.509 0.875 0.688 CB 1.479 17 residues pruned to eliminate duplicates Z: 26 43.361 2.123 0.933 0.911 1.000 0.760 CB 1.498 26 residues pruned to eliminate duplicates Z: 12 28.834 2.272 1.353 0.597 0.909 0.636 CB 1.630 13 residues pruned to eliminate duplicates Z: 26 19.940 2.078 0.401 0.596 0.800 0.400 CB 1.563 26 residues pruned to eliminate duplicates Z: 23 23.080 2.192 0.830 0.478 0.818 0.636 CB 1.533 24 residues pruned to eliminate duplicates Z: 26 52.342 2.301 1.048 0.898 1.000 0.720 CA 1.588 26 residues pruned to eliminate duplicates Z: 36 35.815 2.172 0.695 0.649 0.857 0.714 CB 1.670 47 residues pruned to eliminate duplicates Z: 6 2.633 1.112 0.469 0.493 0.800 0.600 N 0.907 6 residues pruned to eliminate duplicates Z: 9 3.455 1.841 -0.223 0.324 0.875 0.375 CB 1.183 Z: 17 11.982 2.000 0.369 0.480 0.875 0.562 CB 1.277 11 residues pruned to eliminate duplicates Z: 52 50.045 2.263 1.014 0.648 0.922 0.667 CB 1.454 52 residues pruned to eliminate duplicates Z: 26 44.860 2.155 0.943 0.921 0.960 0.800 CA 1.571 26 residues pruned to eliminate duplicates Z: 27 52.154 2.252 1.126 0.883 1.000 0.577 CA 1.544 27 residues pruned to eliminate duplicates Z: 27 38.551 2.122 0.929 0.864 0.923 0.731 CA 1.467 27 residues pruned to eliminate duplicates Z: 26 47.839 2.129 1.026 0.933 1.000 0.840 CA 1.548 26 residues pruned to eliminate duplicates Z: 26 45.595 2.128 1.074 0.910 1.000 0.600 CB 1.466 26 residues pruned to eliminate duplicates Z: 6 4.255 1.907 0.117 0.522 0.600 0.600 CB 1.458 Z: 10 13.695 2.146 1.248 0.584 0.667 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 54 47.720 2.119 1.022 0.654 0.925 0.528 CB 1.434 53 residues pruned to eliminate duplicates Z: 16 18.859 1.930 0.524 0.819 1.000 0.800 CA 1.255 16 residues pruned to eliminate duplicates Z: 102 60.378 2.121 0.932 0.613 0.891 0.604 CB 1.479 102 residues pruned to eliminate duplicates Z: 20 17.749 1.967 0.482 0.619 0.895 0.474 CA 1.394 Z: 26 49.730 2.250 1.088 0.878 0.960 0.680 CA 1.601 26 residues pruned to eliminate duplicates Z: 13 25.711 1.986 0.770 0.908 1.000 0.917 CA 1.500 12 residues pruned to eliminate duplicates Z: 13 20.388 2.016 0.686 0.817 0.917 0.583 CB 1.435 13 residues pruned to eliminate duplicates Z: 25 60.434 2.225 1.357 0.931 1.000 0.625 CB 1.643 25 residues pruned to eliminate duplicates Z: 24 25.235 2.124 0.998 0.563 0.783 0.609 CB 1.491 24 residues pruned to eliminate duplicates Z: 24 47.764 2.296 1.122 0.888 0.913 0.348 CB 1.612 24 residues pruned to eliminate duplicates Z: 25 39.145 2.242 0.646 0.851 1.000 0.667 CA 1.603 25 residues pruned to eliminate duplicates Z: 28 39.916 2.081 0.889 0.899 0.926 0.667 CA 1.509 28 residues pruned to eliminate duplicates Z: 17 10.238 1.721 0.733 0.477 0.812 0.438 CB 1.082 14 residues pruned to eliminate duplicates Z: 13 10.936 1.900 0.757 0.521 0.750 0.500 CB 1.234 14 residues pruned to eliminate duplicates Z: 25 56.338 2.240 1.270 0.933 1.000 0.708 CB 1.578 25 residues pruned to eliminate duplicates Z: 15 17.831 1.770 0.646 0.843 1.000 0.929 CB 1.217 13 residues pruned to eliminate duplicates Z: 24 45.350 2.205 0.858 0.934 0.957 0.739 CA 1.683 24 residues pruned to eliminate duplicates Z: 20 14.444 1.876 0.546 0.396 0.895 0.526 CB 1.425 17 residues pruned to eliminate duplicates Z: 17 10.731 1.996 0.580 0.470 0.812 0.438 CB 1.080 17 residues pruned to eliminate duplicates Z: 32 25.204 2.147 0.719 0.493 0.774 0.548 CB 1.595 32 residues pruned to eliminate duplicates Z: 28 37.658 2.040 0.944 0.897 0.926 0.704 CB 1.412 28 residues pruned to eliminate duplicates Z: 27 50.917 2.164 1.305 0.895 0.962 0.731 CB 1.492 27 residues pruned to eliminate duplicates Z: 28 27.815 2.139 0.827 0.461 0.926 0.630 CB 1.540 25 residues pruned to eliminate duplicates Z: 21 12.314 1.883 0.736 0.366 0.750 0.500 CB 1.297 21 residues pruned to eliminate duplicates Z: 8 6.765 1.817 0.735 0.543 0.857 0.857 CB 0.907 8 residues pruned to eliminate duplicates Z: 7 9.107 1.959 0.823 0.398 0.833 0.667 CB 1.392 7 residues pruned to eliminate duplicates Z: 56 56.437 2.233 1.105 0.678 0.891 0.582 CB 1.542 56 residues pruned to eliminate duplicates Z: 12 15.914 1.949 0.549 0.802 1.000 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 26 34.772 2.106 0.770 0.924 0.920 0.360 CB 1.424 26 residues pruned to eliminate duplicates Z: 16 17.912 1.878 0.778 0.864 0.867 0.800 CA 1.171 16 residues pruned to eliminate duplicates Z: 57 67.997 2.267 1.232 0.664 0.964 0.661 CB 1.601 60 residues pruned to eliminate duplicates Z: 11 14.745 1.965 0.619 0.606 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 10 7.991 2.143 0.531 0.416 0.778 0.444 CB 1.140 10 residues pruned to eliminate duplicates Z: 15 11.897 2.049 0.254 0.432 0.857 0.286 CB 1.550 10 residues pruned to eliminate duplicates Z: 49 60.469 2.275 1.197 0.719 0.958 0.625 CB 1.495 52 residues pruned to eliminate duplicates Z: 26 39.281 2.071 0.953 0.896 0.960 0.720 CB 1.450 26 residues pruned to eliminate duplicates Z: 21 13.592 1.876 0.618 0.449 0.900 0.600 CB 1.173 22 residues pruned to eliminate duplicates Z: 10 14.763 2.113 1.076 0.672 0.778 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 27 22.224 2.264 0.698 0.372 0.808 0.346 CB 1.609 27 residues pruned to eliminate duplicates Z: 25 51.497 2.355 1.199 0.885 0.917 0.750 CB 1.599 25 residues pruned to eliminate duplicates Z: 56 52.903 2.236 0.969 0.645 0.927 0.673 CB 1.526 59 residues pruned to eliminate duplicates Z: 16 16.461 1.902 0.265 0.839 1.000 0.867 CA 1.319 16 residues pruned to eliminate duplicates Z: 27 42.522 2.138 0.949 0.891 1.000 0.692 CA 1.439 27 residues pruned to eliminate duplicates 7 1.499 1.599 0.038 0.460 1.000 0.333 CB 0.384 ? Z: 8 4.592 1.931 0.414 0.304 0.714 0.286 CB 1.107 Z: 10 7.687 1.907 0.249 0.451 0.778 0.444 CA 1.454 10 residues pruned to eliminate duplicates Z: 15 21.607 2.134 0.958 0.502 0.929 0.429 CB 1.486 15 residues pruned to eliminate duplicates Z: 26 42.769 2.148 0.797 0.935 1.000 0.920 CB 1.544 26 residues pruned to eliminate duplicates Z: 57 56.016 2.237 1.138 0.651 0.929 0.661 CB 1.464 57 residues pruned to eliminate duplicates Z: 50 41.894 2.009 0.894 0.622 0.959 0.551 CB 1.462 50 residues pruned to eliminate duplicates Z: 28 22.263 1.977 0.498 0.655 0.889 0.481 CB 1.409 28 residues pruned to eliminate duplicates Z: 25 47.504 2.186 0.984 0.926 0.958 0.583 CB 1.635 25 residues pruned to eliminate duplicates Z: 22 59.537 2.370 1.275 0.936 1.000 0.619 CA 1.678 22 residues pruned to eliminate duplicates Z: 15 35.202 2.253 0.919 0.917 1.000 0.500 CB 1.535 15 residues pruned to eliminate duplicates Z: 13 10.155 1.875 0.631 0.479 0.833 0.583 CB 1.175 13 residues pruned to eliminate duplicates Z: 27 45.688 2.102 1.099 0.917 1.000 0.654 CB 1.433 27 residues pruned to eliminate duplicates Z: 14 14.942 1.803 0.414 0.881 1.000 0.846 CB 1.177 14 residues pruned to eliminate duplicates Z: 22 23.562 2.146 0.613 0.472 0.905 0.667 CB 1.688 22 residues pruned to eliminate duplicates Z: 15 20.294 2.030 0.267 0.916 1.000 0.857 CA 1.489 15 residues pruned to eliminate duplicates Z: 16 21.505 1.800 0.791 0.869 1.000 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 26 53.440 2.282 1.091 0.912 1.000 0.800 CA 1.587 26 residues pruned to eliminate duplicates Z: 51 58.013 2.203 1.118 0.677 0.940 0.660 CB 1.589 51 residues pruned to eliminate duplicates Z: 26 47.723 2.143 1.138 0.929 1.000 0.680 CB 1.458 26 residues pruned to eliminate duplicates Z: 22 18.353 2.167 0.567 0.408 0.857 0.476 CB 1.515 22 residues pruned to eliminate duplicates Z: 20 12.615 1.938 0.708 0.415 0.789 0.579 CB 1.210 20 residues pruned to eliminate duplicates Z: 58 52.999 2.237 1.102 0.656 0.912 0.702 CB 1.416 58 residues pruned to eliminate duplicates Z: 12 7.460 1.807 0.427 0.355 0.909 0.364 CB 1.122 Z: 27 39.764 2.054 0.931 0.893 1.000 0.808 CB 1.411 27 residues pruned to eliminate duplicates Z: 23 19.983 1.838 0.602 0.611 0.864 0.682 CB 1.507 23 residues pruned to eliminate duplicates Z: 8 6.565 1.883 0.252 0.319 0.857 0.571 CB 1.500 Z: 56 50.690 2.159 0.963 0.662 0.891 0.727 CB 1.558 56 residues pruned to eliminate duplicates Z: 25 65.551 2.263 1.457 0.945 1.000 0.708 CB 1.666 25 residues pruned to eliminate duplicates Z: 10 5.162 1.686 0.224 0.390 0.667 0.333 O 1.405 Z: 11 16.741 2.239 0.707 0.520 0.800 0.400 CB 1.699 11 residues pruned to eliminate duplicates Z: 22 37.121 2.369 0.835 0.772 0.952 0.810 CB 1.539 22 residues pruned to eliminate duplicates Z: 14 27.737 2.387 0.558 0.877 0.923 0.615 CB 1.628 14 residues pruned to eliminate duplicates Z: 10 17.975 2.031 0.671 0.880 0.889 0.778 CA 1.439 10 residues pruned to eliminate duplicates Z: 25 47.170 2.171 1.083 0.935 1.000 0.375 CB 1.484 25 residues pruned to eliminate duplicates Z: 10 11.184 1.968 0.935 0.453 0.778 0.556 CB 1.321 10 residues pruned to eliminate duplicates Z: 51 60.785 2.257 1.190 0.675 0.940 0.580 CB 1.575 51 residues pruned to eliminate duplicates Z: 22 26.232 2.241 0.358 0.662 0.952 0.571 CB 1.700 23 residues pruned to eliminate duplicates Z: 6 2.381 1.657 -0.180 0.494 0.800 0.600 CB 0.985 4 residues pruned to eliminate duplicates Z: 6 4.417 1.754 -0.334 0.726 1.000 0.600 CB 1.379 Z: 56 40.189 2.079 0.858 0.668 0.891 0.582 CB 1.349 56 residues pruned to eliminate duplicates Z: 10 11.490 1.827 0.853 0.545 0.889 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 26 46.045 2.161 0.982 0.938 0.960 0.760 CA 1.557 26 residues pruned to eliminate duplicates Z: 16 14.088 1.893 0.814 0.419 0.867 0.600 CB 1.329 16 residues pruned to eliminate duplicates Z: 11 16.168 2.175 0.670 0.564 0.800 0.500 CA 1.654 11 residues pruned to eliminate duplicates Z: 67 51.612 2.191 0.964 0.640 0.909 0.727 CB 1.424 67 residues pruned to eliminate duplicates Z: 40 29.300 2.126 0.457 0.585 0.949 0.462 CB 1.471 40 residues pruned to eliminate duplicates Z: 15 23.842 2.024 0.652 0.850 0.929 0.857 CA 1.521 15 residues pruned to eliminate duplicates Z: 51 50.985 2.239 1.047 0.659 0.920 0.640 CB 1.475 51 residues pruned to eliminate duplicates Z: 13 15.441 2.194 1.350 0.367 0.667 0.500 CA 1.496 13 residues pruned to eliminate duplicates Z: 9 5.548 1.950 0.944 0.489 0.875 0.500 CB 0.598 9 residues pruned to eliminate duplicates Z: 59 42.235 2.086 0.894 0.626 0.862 0.690 CB 1.446 59 residues pruned to eliminate duplicates Z: 11 9.880 1.896 0.944 0.357 0.800 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 19 9.033 1.830 0.620 0.304 0.778 0.444 CB 1.148 19 residues pruned to eliminate duplicates Z: 66 40.714 2.116 0.948 0.565 0.846 0.554 CB 1.359 66 residues pruned to eliminate duplicates Z: 6 4.879 1.896 0.102 0.411 0.800 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 26 46.324 2.128 1.041 0.920 1.000 0.720 CB 1.502 26 residues pruned to eliminate duplicates Z: 8 8.179 1.785 0.778 0.628 0.714 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 15 9.655 1.804 0.379 0.561 0.786 0.714 CB 1.244 19 residues pruned to eliminate duplicates Z: 27 23.850 2.005 0.354 0.689 0.962 0.615 CB 1.508 27 residues pruned to eliminate duplicates Z: 7 4.241 1.857 -0.270 0.491 0.833 0.667 CB 1.547 5 residues pruned to eliminate duplicates Z: 26 26.632 2.098 0.524 0.656 0.920 0.600 CA 1.567 26 residues pruned to eliminate duplicates Z: 27 42.725 2.119 0.957 0.914 1.000 0.692 CA 1.429 27 residues pruned to eliminate duplicates Z: 15 22.004 2.007 0.536 0.853 1.000 0.786 CA 1.411 15 residues pruned to eliminate duplicates Z: 8 9.354 1.890 0.882 0.482 0.857 0.571 CA 1.181 5 residues pruned to eliminate duplicates Z: 13 12.503 1.727 0.912 0.577 0.917 0.667 CB 1.107 Z: 7 9.735 2.028 -0.124 0.862 1.000 1.000 CB 1.642 Z: 16 18.234 1.949 0.448 0.828 1.000 0.600 CA 1.257 16 residues pruned to eliminate duplicates Z: 26 43.048 2.091 0.997 0.912 1.000 0.880 CB 1.460 26 residues pruned to eliminate duplicates Z: 56 38.017 2.075 0.776 0.640 0.891 0.655 CB 1.370 56 residues pruned to eliminate duplicates Z: 27 47.137 2.112 1.064 0.892 1.000 0.385 CA 1.524 27 residues pruned to eliminate duplicates Z: 26 40.175 2.118 0.798 0.936 1.000 1.000 CB 1.469 26 residues pruned to eliminate duplicates Z: 26 32.978 2.093 0.615 0.892 0.960 0.840 CA 1.461 26 residues pruned to eliminate duplicates Z: 7 6.122 1.736 0.023 0.617 0.833 0.500 C 1.511 Z: 26 54.035 2.219 1.313 0.905 0.960 0.840 CB 1.561 26 residues pruned to eliminate duplicates Z: 29 42.067 1.997 1.125 0.889 0.964 0.643 CA 1.398 29 residues pruned to eliminate duplicates Z: 10 11.376 1.800 0.919 0.692 0.889 0.778 N 1.035 13 residues pruned to eliminate duplicates Z: 6 5.929 1.930 -0.296 0.866 1.000 0.800 C 1.429 Z: 12 9.503 1.857 0.347 0.537 0.727 0.455 CA 1.519 11 residues pruned to eliminate duplicates Z: 9 8.372 1.715 0.523 0.478 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 6 3.677 1.661 -0.108 0.742 0.800 0.800 CB 1.117 Z: 10 10.336 1.912 0.728 0.558 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates 6 1.657 1.545 0.635 0.306 0.600 0.400 CB 0.607 ? Z: 18 15.109 1.890 0.794 0.480 0.882 0.588 CB 1.250 18 residues pruned to eliminate duplicates Z: 16 21.102 1.921 0.737 0.853 0.933 0.467 CA 1.292 16 residues pruned to eliminate duplicates Z: 26 45.773 2.137 0.969 0.929 1.000 0.920 CB 1.523 26 residues pruned to eliminate duplicates Z: 12 12.390 1.969 0.633 0.520 0.909 0.455 CB 1.253 15 residues pruned to eliminate duplicates Z: 9 13.358 2.123 0.997 0.544 0.875 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 26 26.760 2.080 0.604 0.640 0.920 0.480 CB 1.530 27 residues pruned to eliminate duplicates Z: 56 51.348 2.139 1.012 0.643 0.927 0.618 CB 1.518 56 residues pruned to eliminate duplicates Z: 9 16.407 2.148 0.991 0.561 0.875 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 26 51.338 2.320 0.983 0.913 0.960 0.840 CA 1.646 26 residues pruned to eliminate duplicates Z: 32 61.569 2.376 1.274 0.781 0.968 0.774 CB 1.651 32 residues pruned to eliminate duplicates Z: 16 23.355 1.948 0.791 0.825 1.000 0.600 CA 1.304 15 residues pruned to eliminate duplicates Z: 14 30.889 2.308 0.673 0.913 1.000 0.692 CB 1.570 14 residues pruned to eliminate duplicates Z: 14 16.697 2.185 1.101 0.505 0.692 0.538 CB 1.449 14 residues pruned to eliminate duplicates Z: 15 22.772 1.971 0.670 0.835 1.000 0.571 CA 1.385 15 residues pruned to eliminate duplicates Z: 16 18.080 1.885 0.637 0.843 1.000 0.800 CA 1.127 16 residues pruned to eliminate duplicates Z: 12 23.234 2.068 0.520 0.873 1.000 0.727 CA 1.623 12 residues pruned to eliminate duplicates Z: 9 5.525 2.018 0.513 0.251 0.750 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 26 42.159 2.168 0.885 0.905 0.960 0.880 CA 1.529 26 residues pruned to eliminate duplicates Z: 13 9.482 1.988 0.525 0.442 0.750 0.417 CB 1.278 13 residues pruned to eliminate duplicates Z: 9 9.545 1.828 0.968 0.498 0.750 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 7 5.730 1.844 1.048 0.392 0.667 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 3.995 1.847 -0.240 0.606 1.000 1.000 CB 1.151 Z: 13 11.586 2.165 0.379 0.465 0.833 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 15 4.284 1.496 0.254 0.294 0.786 0.571 CB 0.978 15 residues pruned to eliminate duplicates Z: 24 51.792 2.249 1.256 0.941 0.957 0.478 CB 1.545 24 residues pruned to eliminate duplicates Z: 9 8.390 2.027 0.129 0.522 0.750 0.500 CB 1.691 10 residues pruned to eliminate duplicates Z: 21 19.993 1.978 0.428 0.761 0.900 0.700 CA 1.395 21 residues pruned to eliminate duplicates Z: 14 35.599 2.291 0.911 0.915 1.000 0.846 CB 1.593 14 residues pruned to eliminate duplicates Z: 6 2.633 1.506 -0.053 0.444 0.800 0.600 O 1.093 Z: 16 9.529 1.714 0.552 0.436 0.867 0.400 CB 1.140 16 residues pruned to eliminate duplicates Z: 65 51.357 2.187 0.978 0.636 0.891 0.688 CB 1.467 65 residues pruned to eliminate duplicates Z: 16 16.148 1.905 0.289 0.794 1.000 0.667 CA 1.312 16 residues pruned to eliminate duplicates Z: 13 8.575 1.874 0.822 0.274 0.833 0.417 CB 1.125 Z: 26 44.794 2.112 0.989 0.924 1.000 0.840 CB 1.497 26 residues pruned to eliminate duplicates Z: 27 41.296 2.086 0.917 0.910 0.962 0.731 CA 1.494 27 residues pruned to eliminate duplicates 6 1.528 1.591 0.127 0.486 0.600 0.400 CB 0.644 ? Z: 60 50.858 2.093 0.950 0.648 0.915 0.746 CB 1.544 60 residues pruned to eliminate duplicates Z: 27 42.720 2.066 1.020 0.923 1.000 0.846 CB 1.411 27 residues pruned to eliminate duplicates Z: 27 54.885 2.209 1.165 0.881 1.000 0.577 CB 1.630 27 residues pruned to eliminate duplicates Z: 48 39.085 2.168 1.016 0.577 0.830 0.489 CB 1.459 48 residues pruned to eliminate duplicates Z: 25 49.231 2.165 1.131 0.931 1.000 0.667 CB 1.522 25 residues pruned to eliminate duplicates Z: 20 40.773 2.163 1.070 0.937 1.000 0.895 CB 1.454 20 residues pruned to eliminate duplicates Z: 22 17.529 1.869 0.738 0.566 0.905 0.619 CB 1.221 22 residues pruned to eliminate duplicates Z: 48 53.442 2.290 1.008 0.681 0.936 0.638 CB 1.533 48 residues pruned to eliminate duplicates Z: 46 51.137 2.072 1.139 0.700 0.956 0.667 CB 1.500 46 residues pruned to eliminate duplicates Z: 27 45.250 2.036 1.124 0.936 1.000 0.462 CB 1.429 27 residues pruned to eliminate duplicates Z: 12 12.744 1.951 0.752 0.557 0.818 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 14 9.242 1.740 0.242 0.565 0.923 0.385 CB 1.206 13 residues pruned to eliminate duplicates Z: 6 10.279 2.099 1.021 0.594 0.800 0.600 N 1.239 Z: 33 61.116 2.250 1.252 0.827 0.969 0.656 CB 1.659 33 residues pruned to eliminate duplicates Z: 13 11.721 1.918 0.540 0.515 0.917 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 10 7.585 1.495 0.651 0.452 1.000 0.667 CB 1.076 10 residues pruned to eliminate duplicates Z: 18 16.373 2.036 0.850 0.451 0.824 0.529 CB 1.345 18 residues pruned to eliminate duplicates Z: 8 10.101 1.723 0.580 0.746 0.857 0.857 CB 1.313 8 residues pruned to eliminate duplicates Z: 22 27.418 2.241 0.977 0.442 0.905 0.524 CB 1.585 22 residues pruned to eliminate duplicates Z: 13 15.924 1.789 0.493 0.898 1.000 0.833 CB 1.231 13 residues pruned to eliminate duplicates Z: 61 65.673 2.270 1.118 0.665 0.950 0.683 CB 1.593 61 residues pruned to eliminate duplicates Z: 12 10.462 1.852 0.818 0.525 0.818 0.545 CB 1.117 12 residues pruned to eliminate duplicates Z: 13 17.550 1.932 0.553 0.879 0.917 0.417 CB 1.336 13 residues pruned to eliminate duplicates Z: 27 35.213 2.032 0.739 0.923 1.000 0.962 CB 1.373 27 residues pruned to eliminate duplicates Z: 48 47.970 2.108 1.101 0.677 0.936 0.617 CB 1.435 48 residues pruned to eliminate duplicates Z: 12 7.772 1.927 0.408 0.391 0.727 0.455 CA 1.332 12 residues pruned to eliminate duplicates Z: 11 10.123 1.757 0.798 0.538 0.800 0.700 N 1.220 8 residues pruned to eliminate duplicates Z: 27 51.322 2.220 1.063 0.896 1.000 0.615 CA 1.575 27 residues pruned to eliminate duplicates Z: 8 2.893 1.651 0.115 0.349 0.571 0.429 CB 1.223 Z: 11 21.497 2.141 0.619 0.881 0.900 0.900 CA 1.578 11 residues pruned to eliminate duplicates Z: 6 8.668 1.893 1.044 0.632 0.800 0.800 N 1.107 6 residues pruned to eliminate duplicates Z: 28 36.077 2.034 0.934 0.898 0.926 0.852 CA 1.363 28 residues pruned to eliminate duplicates Z: 48 37.720 2.145 0.693 0.592 0.936 0.468 CB 1.482 48 residues pruned to eliminate duplicates Z: 35 31.036 2.140 0.501 0.661 0.882 0.618 CB 1.617 60 residues pruned to eliminate duplicates Z: 16 23.782 1.903 0.968 0.851 0.867 0.667 CB 1.401 16 residues pruned to eliminate duplicates Z: 8 6.257 1.809 0.115 0.729 1.000 1.000 CB 0.954 8 residues pruned to eliminate duplicates Z: 37 27.954 2.040 0.484 0.650 0.917 0.556 CB 1.461 37 residues pruned to eliminate duplicates Z: 10 2.738 1.576 0.086 0.262 0.667 0.444 CB 1.050 Z: 14 7.361 1.667 1.176 0.322 0.615 0.462 CA 1.112 14 residues pruned to eliminate duplicates Z: 24 23.281 2.096 0.337 0.699 0.913 0.739 CA 1.582 Z: 54 44.565 2.090 1.070 0.635 0.887 0.623 CB 1.406 54 residues pruned to eliminate duplicates Z: 16 21.503 1.922 0.684 0.816 1.000 0.800 CA 1.304 16 residues pruned to eliminate duplicates Z: 54 50.703 2.189 1.024 0.666 0.887 0.547 CB 1.520 54 residues pruned to eliminate duplicates Z: 25 34.374 2.149 0.528 0.936 0.958 0.958 CA 1.553 25 residues pruned to eliminate duplicates Z: 8 15.920 1.985 0.569 0.905 1.000 1.000 N 1.375 Z: 16 18.127 1.897 0.414 0.834 0.933 0.600 CA 1.402 16 residues pruned to eliminate duplicates Z: 10 4.523 1.780 0.162 0.370 0.556 0.222 C 1.508 6 residues pruned to eliminate duplicates Z: 51 51.884 2.263 1.220 0.656 0.920 0.580 CB 1.374 51 residues pruned to eliminate duplicates Z: 9 5.018 1.643 0.118 0.541 0.750 0.375 CB 1.237 7 residues pruned to eliminate duplicates Z: 30 60.825 2.405 1.269 0.804 0.966 0.759 CA 1.643 30 residues pruned to eliminate duplicates Z: 35 25.735 2.079 0.994 0.450 0.765 0.529 CB 1.466 35 residues pruned to eliminate duplicates Z: 12 6.194 1.715 0.255 0.436 0.818 0.364 CB 1.132 12 residues pruned to eliminate duplicates Z: 8 3.281 1.853 -0.327 0.472 1.000 0.714 CB 1.023 Z: 16 20.238 2.329 0.696 0.437 0.800 0.467 CA 1.764 16 residues pruned to eliminate duplicates Z: 6 3.698 1.766 -0.048 0.409 0.800 0.600 C 1.353 Z: 6 2.872 1.579 -0.429 0.766 1.000 0.800 CB 1.125 Z: 21 26.730 2.144 0.832 0.619 0.850 0.650 CB 1.599 38 residues pruned to eliminate duplicates Z: 22 34.889 2.225 1.321 0.606 0.857 0.667 CB 1.555 21 residues pruned to eliminate duplicates Z: 15 10.623 1.702 0.623 0.530 0.786 0.500 CB 1.270 27 residues pruned to eliminate duplicates Z: 18 10.244 1.938 0.508 0.325 0.824 0.471 CB 1.251 18 residues pruned to eliminate duplicates Z: 16 14.779 1.818 0.431 0.802 1.000 0.800 CA 1.126 16 residues pruned to eliminate duplicates Z: 50 45.547 2.100 0.958 0.654 0.939 0.612 CB 1.461 50 residues pruned to eliminate duplicates Z: 15 11.405 1.824 0.503 0.519 0.929 0.571 CB 1.176 Z: 14 11.073 1.813 0.658 0.509 0.846 0.615 CB 1.197 14 residues pruned to eliminate duplicates Z: 7 2.409 1.743 0.254 0.692 0.833 0.833 CB 0.453 Z: 7 3.577 1.867 -0.380 0.553 0.833 0.667 N 1.438 6 residues pruned to eliminate duplicates Z: 27 53.306 2.251 1.154 0.886 1.000 0.423 CA 1.556 27 residues pruned to eliminate duplicates Z: 11 11.853 1.718 0.861 0.614 1.000 0.700 CB 1.053 11 residues pruned to eliminate duplicates Z: 16 13.400 1.865 0.264 0.813 0.933 0.733 CA 1.197 16 residues pruned to eliminate duplicates Z: 22 37.879 2.442 0.700 0.736 0.952 0.810 CB 1.691 22 residues pruned to eliminate duplicates Z: 6 2.498 1.473 0.343 0.415 0.800 0.400 CB 0.772 4 residues pruned to eliminate duplicates Z: 26 39.843 2.073 1.045 0.864 0.880 0.400 CB 1.567 26 residues pruned to eliminate duplicates Z: 27 53.682 2.230 1.192 0.889 1.000 0.577 CA 1.551 27 residues pruned to eliminate duplicates Z: 26 54.013 2.289 1.066 0.903 1.000 0.680 CA 1.627 26 residues pruned to eliminate duplicates Z: 12 6.191 1.728 0.309 0.344 0.636 0.455 O 1.535 12 residues pruned to eliminate duplicates Z: 11 6.554 1.688 0.268 0.448 0.700 0.500 O 1.459 Z: 9 11.585 1.899 0.756 0.765 1.000 0.750 N 0.971 9 residues pruned to eliminate duplicates Z: 65 31.868 2.021 0.724 0.534 0.844 0.594 CB 1.310 65 residues pruned to eliminate duplicates Z: 26 27.751 2.089 1.102 0.461 0.920 0.600 CB 1.430 26 residues pruned to eliminate duplicates Z: 25 60.888 2.222 1.434 0.929 1.000 0.583 CB 1.608 25 residues pruned to eliminate duplicates Z: 7 4.122 1.724 0.332 0.237 0.833 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 6 4.111 1.795 0.359 0.469 0.600 0.600 CB 1.296 Z: 28 44.430 2.069 1.056 0.903 0.963 0.370 CA 1.488 28 residues pruned to eliminate duplicates Z: 6 8.101 1.500 0.927 0.539 1.000 0.400 C 1.206 Z: 15 10.847 2.045 0.429 0.389 0.786 0.357 CB 1.421 15 residues pruned to eliminate duplicates Z: 10 7.131 1.841 0.566 0.411 0.778 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 21 19.128 1.911 0.520 0.679 0.950 0.550 CA 1.315 21 residues pruned to eliminate duplicates 6 1.828 1.720 0.190 0.202 0.600 0.600 CB 0.948 ? Z: 14 18.350 1.843 0.699 0.865 0.923 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 19 13.404 1.870 0.518 0.462 0.833 0.333 CB 1.388 19 residues pruned to eliminate duplicates Z: 16 13.553 1.887 0.888 0.410 0.800 0.600 CB 1.349 16 residues pruned to eliminate duplicates Z: 7 3.184 1.826 -0.444 0.822 1.000 0.833 CB 0.968 7 residues pruned to eliminate duplicates Z: 6 3.543 1.758 -0.244 0.436 1.000 0.400 CB 1.274 5 residues pruned to eliminate duplicates Z: 7 8.610 1.777 0.076 0.801 1.000 0.667 CB 1.412 Z: 34 49.898 2.153 1.194 0.716 1.000 0.727 CB 1.513 34 residues pruned to eliminate duplicates Z: 7 3.398 1.633 0.049 0.710 0.833 0.833 CB 0.803 7 residues pruned to eliminate duplicates Z: 8 6.777 1.744 -0.003 0.683 0.857 0.714 N 1.454 6 residues pruned to eliminate duplicates Z: 7 3.566 1.634 0.485 0.572 0.833 0.667 CB 0.671 Z: 15 20.052 1.896 0.600 0.889 0.929 0.786 CA 1.369 14 residues pruned to eliminate duplicates Z: 7 7.257 1.774 0.500 0.544 0.833 0.833 CB 1.280 Z: 6 5.597 1.685 1.034 0.493 0.800 0.600 CA 0.919 6 residues pruned to eliminate duplicates Z: 27 40.862 2.084 0.852 0.934 1.000 0.923 CB 1.447 27 residues pruned to eliminate duplicates Z: 25 46.258 2.220 1.070 0.910 0.917 0.792 CB 1.590 25 residues pruned to eliminate duplicates Z: 9 8.011 1.847 0.993 0.490 0.875 0.625 CB 0.888 9 residues pruned to eliminate duplicates Z: 11 15.585 1.898 0.829 0.689 0.900 0.800 CB 1.327 Z: 8 5.443 1.708 -0.165 0.666 1.000 0.857 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 2.550 1.779 0.614 0.307 0.667 0.500 CB 0.674 Z: 7 4.369 1.662 -0.075 0.522 0.833 0.667 C 1.362 Z: 6 8.782 1.920 0.867 0.660 0.800 0.800 N 1.180 6 residues pruned to eliminate duplicates Z: 6 2.390 1.538 0.305 0.631 0.800 0.600 CB 0.588 7 residues pruned to eliminate duplicates Z: 46 41.958 2.098 1.064 0.650 0.867 0.533 CB 1.448 46 residues pruned to eliminate duplicates Z: 53 47.591 2.195 0.991 0.605 0.923 0.635 CB 1.481 53 residues pruned to eliminate duplicates 6 1.516 1.486 0.653 0.297 0.600 0.600 CB 0.577 ? Z: 26 51.205 2.316 1.050 0.882 0.960 0.680 CA 1.625 26 residues pruned to eliminate duplicates Z: 12 3.896 1.674 0.294 0.381 0.727 0.455 CB 0.846 12 residues pruned to eliminate duplicates Z: 9 5.671 1.802 0.448 0.292 0.875 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 15 23.342 1.994 0.801 0.822 1.000 0.571 CA 1.314 15 residues pruned to eliminate duplicates Z: 27 55.735 2.133 1.373 0.922 1.000 0.769 CB 1.518 27 residues pruned to eliminate duplicates Z: 10 10.972 1.761 1.098 0.547 0.889 0.556 CB 1.064 10 residues pruned to eliminate duplicates Z: 6 3.959 1.998 0.034 0.460 0.600 0.600 C 1.487 6 residues pruned to eliminate duplicates Z: 16 37.949 2.488 0.908 0.788 0.933 0.733 CB 1.718 16 residues pruned to eliminate duplicates Z: 14 8.398 1.678 0.173 0.544 0.846 0.538 CB 1.340 8 residues pruned to eliminate duplicates Z: 7 5.803 1.874 -0.187 0.508 1.000 0.667 C 1.542 6 residues pruned to eliminate duplicates Z: 7 2.056 1.588 0.011 0.577 0.833 0.500 CB 0.583 7 residues pruned to eliminate duplicates Z: 8 6.690 1.732 -0.056 0.592 1.000 0.571 CB 1.417 6 residues pruned to eliminate duplicates Z: 15 6.215 1.585 0.384 0.242 0.786 0.357 N 1.298 15 residues pruned to eliminate duplicates Z: 7 2.429 1.856 -0.364 0.473 0.833 0.667 N 1.035 Z: 9 7.517 1.940 0.363 0.356 0.875 0.125 CB 1.341 9 residues pruned to eliminate duplicates Z: 7 5.498 1.838 0.002 0.598 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 3.201 1.601 -0.082 0.665 0.800 0.800 C 1.046 7 residues pruned to eliminate duplicates Z: 10 6.231 1.737 0.167 0.403 0.778 0.556 N 1.458 10 residues pruned to eliminate duplicates Z: 19 14.477 1.976 0.358 0.619 0.889 0.667 CB 1.278 19 residues pruned to eliminate duplicates Z: 12 20.137 1.972 0.676 0.894 1.000 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 16 20.990 1.947 1.083 0.593 0.933 0.733 CB 1.310 16 residues pruned to eliminate duplicates Z: 33 43.444 2.144 0.923 0.783 0.969 0.656 CB 1.498 33 residues pruned to eliminate duplicates Z: 6 3.807 1.749 -0.215 0.588 1.000 0.400 CB 1.139 Z: 18 22.640 2.150 1.005 0.490 0.882 0.588 CB 1.459 18 residues pruned to eliminate duplicates Z: 15 16.911 1.888 0.507 0.805 0.929 0.643 CA 1.311 15 residues pruned to eliminate duplicates Z: 52 58.512 2.243 1.087 0.651 0.941 0.667 CB 1.616 52 residues pruned to eliminate duplicates Z: 7 5.561 1.662 0.018 0.680 0.833 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 29 45.620 1.967 1.182 0.927 0.964 0.643 CA 1.459 29 residues pruned to eliminate duplicates Z: 14 21.615 1.888 0.603 0.883 1.000 0.462 CA 1.432 14 residues pruned to eliminate duplicates Z: 7 3.210 1.600 -0.009 0.401 0.833 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 16 30.746 1.890 1.049 0.884 1.000 0.600 CB 1.481 16 residues pruned to eliminate duplicates Z: 12 26.698 1.983 1.029 0.757 0.909 0.818 CA 1.751 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.961 1.962 0.868 0.272 0.800 0.400 CA 1.375 6 residues pruned to eliminate duplicates Z: 22 16.486 2.069 0.915 0.431 0.762 0.476 CB 1.280 22 residues pruned to eliminate duplicates Z: 19 27.421 2.167 1.025 0.555 0.889 0.500 CB 1.571 19 residues pruned to eliminate duplicates Z: 20 25.916 2.190 1.046 0.586 0.789 0.684 CB 1.547 20 residues pruned to eliminate duplicates Z: 10 17.907 2.201 0.924 0.557 0.889 0.444 CB 1.500 10 residues pruned to eliminate duplicates Z: 19 28.185 2.261 1.111 0.583 0.833 0.611 CB 1.542 19 residues pruned to eliminate duplicates Z: 18 26.308 2.303 0.896 0.603 0.824 0.588 CB 1.607 18 residues pruned to eliminate duplicates Z: 20 28.173 2.293 1.098 0.559 0.789 0.526 CB 1.607 20 residues pruned to eliminate duplicates Z: 13 16.633 2.199 0.833 0.428 0.833 0.583 CA 1.540 13 residues pruned to eliminate duplicates Z: 18 15.372 2.131 0.745 0.467 0.765 0.353 CB 1.355 18 residues pruned to eliminate duplicates Z: 22 20.841 2.170 1.040 0.483 0.714 0.476 CB 1.463 22 residues pruned to eliminate duplicates Z: 11 19.600 2.357 0.739 0.559 0.900 0.600 CB 1.586 11 residues pruned to eliminate duplicates Z: 20 32.788 2.328 1.134 0.588 0.842 0.632 CB 1.652 20 residues pruned to eliminate duplicates Z: 29 28.170 2.087 1.192 0.474 0.750 0.500 CB 1.594 29 residues pruned to eliminate duplicates Z: 12 23.949 2.323 1.042 0.522 0.909 0.545 CB 1.639 13 residues pruned to eliminate duplicates Z: 16 19.080 2.098 1.080 0.500 0.800 0.667 CB 1.412 16 residues pruned to eliminate duplicates Z: 26 15.421 1.905 0.825 0.302 0.800 0.320 CB 1.384 103 residues pruned to eliminate duplicates Z: 7 5.164 1.721 0.278 0.426 1.000 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 23 30.965 2.142 1.132 0.581 0.864 0.636 CB 1.548 23 residues pruned to eliminate duplicates Z: 13 24.164 2.193 1.017 0.572 0.917 0.667 CB 1.605 13 residues pruned to eliminate duplicates Z: 71 49.946 2.182 1.007 0.587 0.900 0.614 CB 1.393 71 residues pruned to eliminate duplicates Z: 21 16.194 1.981 0.726 0.416 0.800 0.550 CB 1.445 20 residues pruned to eliminate duplicates Z: 6 4.522 1.765 0.567 0.284 0.800 0.600 CA 1.165 6 residues pruned to eliminate duplicates Z: 20 15.307 1.935 0.804 0.366 0.842 0.526 CB 1.379 20 residues pruned to eliminate duplicates Z: 72 47.640 2.155 0.969 0.576 0.887 0.634 CB 1.395 72 residues pruned to eliminate duplicates Z: 17 13.743 1.897 0.870 0.394 0.812 0.625 CB 1.333 17 residues pruned to eliminate duplicates Z: 66 49.437 2.165 1.015 0.597 0.908 0.585 CB 1.411 66 residues pruned to eliminate duplicates Z: 64 55.581 2.226 1.004 0.646 0.937 0.587 CB 1.462 64 residues pruned to eliminate duplicates Z: 17 13.184 1.707 0.695 0.523 0.938 0.438 CB 1.188 19 residues pruned to eliminate duplicates Z: 6 2.527 1.656 0.705 0.300 0.600 0.400 CA 0.834 6 residues pruned to eliminate duplicates Z: 26 19.883 2.110 0.553 0.405 0.840 0.480 CA 1.597 26 residues pruned to eliminate duplicates Z: 77 68.113 2.236 1.081 0.601 0.947 0.684 CB 1.611 77 residues pruned to eliminate duplicates Z: 64 66.075 2.260 1.117 0.626 0.968 0.603 CB 1.596 57 residues pruned to eliminate duplicates Z: 6 11.509 1.962 1.793 0.372 0.800 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 39 29.636 2.055 1.085 0.384 0.895 0.605 CB 1.419 39 residues pruned to eliminate duplicates Z: 57 63.465 2.282 1.205 0.665 0.929 0.571 CB 1.558 57 residues pruned to eliminate duplicates Z: 22 28.473 2.122 1.106 0.514 0.905 0.476 CA 1.516 22 residues pruned to eliminate duplicates Z: 27 25.935 2.200 0.852 0.453 0.923 0.654 CB 1.419 27 residues pruned to eliminate duplicates Z: 24 29.812 2.232 1.073 0.465 0.913 0.652 CB 1.524 24 residues pruned to eliminate duplicates Z: 21 23.600 2.038 0.877 0.421 0.900 0.600 CA 1.664 21 residues pruned to eliminate duplicates Z: 28 22.601 2.056 0.984 0.474 0.852 0.593 CB 1.285 28 residues pruned to eliminate duplicates Z: 19 20.284 2.064 1.223 0.443 0.889 0.722 CB 1.242 19 residues pruned to eliminate duplicates Z: 49 68.791 2.278 1.246 0.724 0.938 0.688 CB 1.691 49 residues pruned to eliminate duplicates Z: 22 23.947 2.209 0.970 0.439 0.857 0.619 CB 1.493 22 residues pruned to eliminate duplicates Z: 19 23.388 2.194 1.188 0.455 0.833 0.611 CB 1.443 19 residues pruned to eliminate duplicates Z: 12 7.528 1.912 0.826 0.228 0.818 0.636 CB 1.091 12 residues pruned to eliminate duplicates Z: 25 28.855 2.240 1.060 0.464 0.875 0.708 CB 1.514 25 residues pruned to eliminate duplicates Z: 40 60.179 2.281 1.287 0.714 0.923 0.615 CB 1.649 40 residues pruned to eliminate duplicates Z: 57 65.422 2.254 1.223 0.664 0.929 0.661 CB 1.614 57 residues pruned to eliminate duplicates Z: 43 53.924 2.222 1.140 0.683 0.952 0.667 CB 1.553 43 residues pruned to eliminate duplicates Z: 58 62.504 2.226 1.275 0.637 0.895 0.737 CB 1.607 58 residues pruned to eliminate duplicates Z: 46 48.430 2.172 1.168 0.648 0.889 0.533 CB 1.503 46 residues pruned to eliminate duplicates Z: 6 4.743 1.626 0.654 0.296 1.000 0.600 CA 0.990 6 residues pruned to eliminate duplicates Z: 33 71.185 2.343 1.442 0.826 0.969 0.750 CB 1.712 33 residues pruned to eliminate duplicates Z: 59 57.277 2.219 1.206 0.621 0.914 0.621 CB 1.501 59 residues pruned to eliminate duplicates Z: 48 58.998 2.290 1.205 0.665 0.894 0.681 CB 1.637 48 residues pruned to eliminate duplicates Z: 74 65.107 2.250 1.109 0.590 0.945 0.603 CB 1.558 57 residues pruned to eliminate duplicates Z: 29 52.421 2.173 1.278 0.858 0.964 0.607 CB 1.528 29 residues pruned to eliminate duplicates Z: 59 51.127 2.175 1.076 0.584 0.914 0.655 CB 1.501 59 residues pruned to eliminate duplicates Z: 37 58.594 2.298 1.276 0.761 0.944 0.639 CB 1.568 37 residues pruned to eliminate duplicates Z: 72 56.686 2.173 1.044 0.565 0.901 0.662 CB 1.578 73 residues pruned to eliminate duplicates Z: 25 53.786 2.228 1.401 0.892 0.917 0.708 CB 1.608 25 residues pruned to eliminate duplicates Z: 44 51.384 2.244 1.178 0.632 0.884 0.698 CB 1.603 44 residues pruned to eliminate duplicates Z: 41 59.402 2.299 1.211 0.709 0.950 0.700 CB 1.609 41 residues pruned to eliminate duplicates Z: 58 57.395 2.198 1.050 0.644 0.912 0.702 CB 1.615 58 residues pruned to eliminate duplicates Z: 44 56.539 2.264 1.283 0.668 0.907 0.628 CB 1.574 44 residues pruned to eliminate duplicates Z: 51 68.032 2.263 1.297 0.666 0.960 0.700 CB 1.654 51 residues pruned to eliminate duplicates Z: 40 53.277 2.270 1.084 0.675 0.949 0.667 CB 1.618 40 residues pruned to eliminate duplicates Z: 44 58.345 2.262 1.278 0.661 0.953 0.721 CB 1.560 44 residues pruned to eliminate duplicates Z: 50 61.056 2.267 1.215 0.656 0.918 0.633 CB 1.636 50 residues pruned to eliminate duplicates Z: 76 60.276 2.216 1.113 0.575 0.920 0.560 CB 1.503 76 residues pruned to eliminate duplicates Z: 32 72.853 2.339 1.511 0.838 0.968 0.677 CB 1.720 32 residues pruned to eliminate duplicates Z: 33 68.889 2.359 1.494 0.799 0.969 0.688 CB 1.644 33 residues pruned to eliminate duplicates Z: 57 53.746 2.141 1.183 0.633 0.875 0.661 CB 1.550 57 residues pruned to eliminate duplicates Z: 41 62.239 2.311 1.276 0.687 0.950 0.575 CB 1.659 41 residues pruned to eliminate duplicates Z: 49 62.939 2.233 1.286 0.683 0.938 0.583 CB 1.605 49 residues pruned to eliminate duplicates Z: 58 63.177 2.249 1.232 0.621 0.947 0.632 CB 1.570 58 residues pruned to eliminate duplicates Z: 33 69.226 2.329 1.434 0.808 0.969 0.531 CB 1.704 33 residues pruned to eliminate duplicates Z: 56 54.909 2.157 1.175 0.610 0.891 0.491 CB 1.597 56 residues pruned to eliminate duplicates Z: 52 54.073 2.228 1.163 0.611 0.882 0.451 CB 1.603 52 residues pruned to eliminate duplicates Z: 58 62.748 2.257 1.338 0.640 0.912 0.614 CB 1.514 58 residues pruned to eliminate duplicates Z: 36 30.031 2.109 0.632 0.594 0.857 0.600 CB 1.572 22 residues pruned to eliminate duplicates Z: 6 2.828 1.523 0.356 0.392 0.600 0.400 N 1.144 6 residues pruned to eliminate duplicates Z: 25 24.134 2.174 0.393 0.633 0.875 0.583 CB 1.641 25 residues pruned to eliminate duplicates Z: 15 12.792 2.177 0.641 0.399 0.786 0.286 CB 1.356 15 residues pruned to eliminate duplicates Z: 38 35.349 2.200 0.654 0.574 0.892 0.595 CB 1.667 36 residues pruned to eliminate duplicates Z: 6 6.061 1.959 0.534 0.293 0.800 0.200 N 1.422 6 residues pruned to eliminate duplicates Z: 40 35.075 2.134 0.662 0.612 0.923 0.513 CB 1.542 41 residues pruned to eliminate duplicates Z: 15 14.483 1.977 0.253 0.722 0.929 0.714 CA 1.377 15 residues pruned to eliminate duplicates Z: 26 28.275 2.140 0.542 0.669 0.960 0.640 CB 1.528 26 residues pruned to eliminate duplicates Z: 21 29.085 2.288 0.601 0.625 0.950 0.550 CB 1.661 21 residues pruned to eliminate duplicates Z: 25 22.524 2.096 0.580 0.558 0.875 0.375 CB 1.500 25 residues pruned to eliminate duplicates Z: 36 33.113 2.132 0.571 0.622 0.914 0.457 CB 1.629 36 residues pruned to eliminate duplicates Z: 18 20.117 2.034 0.661 0.699 0.882 0.412 CB 1.364 18 residues pruned to eliminate duplicates Z: 14 25.397 1.903 0.816 0.891 1.000 0.615 CA 1.465 13 residues pruned to eliminate duplicates Z: 15 28.178 2.031 0.681 0.907 1.000 0.714 CA 1.568 15 residues pruned to eliminate duplicates Z: 47 33.102 2.035 0.686 0.587 0.870 0.543 CB 1.504 47 residues pruned to eliminate duplicates Z: 19 24.722 2.038 0.855 0.723 0.833 0.611 CA 1.512 19 residues pruned to eliminate duplicates Z: 27 27.190 2.048 0.511 0.681 0.962 0.577 CB 1.517 27 residues pruned to eliminate duplicates Z: 26 28.342 2.129 0.575 0.640 0.960 0.440 CB 1.544 26 residues pruned to eliminate duplicates Z: 34 35.546 2.144 0.699 0.665 0.909 0.485 CB 1.604 35 residues pruned to eliminate duplicates Z: 13 26.503 2.005 0.687 0.917 1.000 0.417 CA 1.596 13 residues pruned to eliminate duplicates Z: 46 50.806 2.296 0.922 0.689 0.889 0.644 CB 1.624 46 residues pruned to eliminate duplicates Z: 52 52.070 2.270 1.044 0.659 0.922 0.667 CB 1.471 52 residues pruned to eliminate duplicates Z: 52 54.058 2.267 1.096 0.658 0.941 0.627 CB 1.461 52 residues pruned to eliminate duplicates Z: 33 52.657 2.370 1.172 0.737 0.906 0.750 CB 1.613 33 residues pruned to eliminate duplicates Z: 32 57.740 2.390 1.029 0.763 1.000 0.742 CB 1.694 32 residues pruned to eliminate duplicates Z: 33 53.653 2.365 1.160 0.727 0.938 0.719 CB 1.615 33 residues pruned to eliminate duplicates Z: 90 50.909 2.134 0.856 0.569 0.899 0.573 CB 1.418 90 residues pruned to eliminate duplicates Z: 52 54.589 2.280 1.073 0.642 0.941 0.765 CB 1.505 52 residues pruned to eliminate duplicates Z: 51 53.421 2.279 1.063 0.651 0.940 0.680 CB 1.485 51 residues pruned to eliminate duplicates Z: 52 51.172 2.284 1.153 0.637 0.902 0.706 CB 1.421 52 residues pruned to eliminate duplicates Z: 52 50.874 2.196 1.051 0.616 0.941 0.647 CB 1.506 52 residues pruned to eliminate duplicates Z: 52 52.672 2.249 1.105 0.669 0.922 0.686 CB 1.447 52 residues pruned to eliminate duplicates Z: 43 55.891 2.348 1.054 0.645 0.929 0.690 CB 1.682 43 residues pruned to eliminate duplicates Z: 34 51.742 2.361 1.138 0.713 0.939 0.636 CB 1.566 34 residues pruned to eliminate duplicates Z: 51 56.287 2.304 1.115 0.681 0.900 0.760 CB 1.536 51 residues pruned to eliminate duplicates Z: 33 54.282 2.387 1.174 0.754 0.938 0.719 CB 1.573 33 residues pruned to eliminate duplicates Z: 45 43.861 2.223 1.039 0.630 0.886 0.659 CB 1.457 45 residues pruned to eliminate duplicates Z: 54 50.874 2.268 1.057 0.642 0.925 0.660 CB 1.419 54 residues pruned to eliminate duplicates Z: 50 54.121 2.313 1.170 0.660 0.878 0.592 CB 1.513 50 residues pruned to eliminate duplicates Z: 30 63.961 2.430 1.204 0.812 1.000 0.655 CB 1.691 30 residues pruned to eliminate duplicates Z: 48 55.484 2.287 1.078 0.697 0.936 0.532 CB 1.519 48 residues pruned to eliminate duplicates Z: 69 50.173 2.196 0.994 0.594 0.897 0.588 CB 1.416 69 residues pruned to eliminate duplicates Z: 34 52.176 2.345 1.257 0.762 0.909 0.727 CB 1.496 34 residues pruned to eliminate duplicates Z: 39 48.595 2.282 1.056 0.703 0.947 0.711 CB 1.474 39 residues pruned to eliminate duplicates Z: 61 56.204 2.260 0.973 0.615 0.950 0.533 CB 1.537 61 residues pruned to eliminate duplicates Z: 37 52.350 2.346 1.095 0.717 0.972 0.694 CB 1.500 37 residues pruned to eliminate duplicates Z: 52 52.927 2.270 1.175 0.643 0.902 0.608 CB 1.456 52 residues pruned to eliminate duplicates Z: 51 54.533 2.260 1.079 0.670 0.920 0.500 CB 1.525 51 residues pruned to eliminate duplicates Z: 52 54.420 2.254 1.093 0.655 0.902 0.608 CB 1.550 52 residues pruned to eliminate duplicates Z: 49 53.239 2.240 1.146 0.676 0.896 0.625 CB 1.517 49 residues pruned to eliminate duplicates Z: 51 53.353 2.247 1.075 0.650 0.920 0.700 CB 1.529 51 residues pruned to eliminate duplicates Z: 51 55.810 2.282 1.195 0.648 0.920 0.620 CB 1.492 51 residues pruned to eliminate duplicates Z: 52 54.733 2.276 1.134 0.650 0.941 0.549 CB 1.458 52 residues pruned to eliminate duplicates Z: 48 60.090 2.299 1.137 0.692 0.957 0.532 CB 1.563 48 residues pruned to eliminate duplicates Z: 51 59.273 2.307 1.115 0.662 0.940 0.700 CB 1.572 51 residues pruned to eliminate duplicates Z: 55 53.627 2.239 1.125 0.631 0.907 0.593 CB 1.495 55 residues pruned to eliminate duplicates Z: 49 54.040 2.280 1.143 0.670 0.896 0.604 CB 1.523 49 residues pruned to eliminate duplicates Z: 39 20.312 1.884 0.700 0.424 0.789 0.553 CB 1.410 39 residues pruned to eliminate duplicates Z: 71 53.163 2.172 1.042 0.575 0.929 0.643 CB 1.435 69 residues pruned to eliminate duplicates Z: 6 6.027 1.777 0.667 0.388 1.000 0.400 CA 1.024 6 residues pruned to eliminate duplicates Z: 70 50.544 2.203 0.941 0.549 0.884 0.507 CB 1.535 70 residues pruned to eliminate duplicates Z: 64 54.819 2.231 1.057 0.639 0.889 0.667 CB 1.487 64 residues pruned to eliminate duplicates Z: 16 18.484 2.119 0.969 0.473 0.867 0.533 CB 1.357 16 residues pruned to eliminate duplicates Z: 59 45.325 2.242 0.978 0.595 0.862 0.569 CB 1.422 59 residues pruned to eliminate duplicates Z: 13 7.409 1.866 0.580 0.355 0.750 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 68 54.652 2.262 0.895 0.649 0.925 0.627 CB 1.465 68 residues pruned to eliminate duplicates Z: 19 9.102 1.765 0.458 0.442 0.778 0.500 CB 1.138 19 residues pruned to eliminate duplicates Z: 80 49.229 2.149 0.969 0.563 0.886 0.608 CB 1.390 80 residues pruned to eliminate duplicates Z: 11 18.201 2.015 1.325 0.597 0.900 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 14.186 2.069 1.423 0.443 0.778 0.667 CB 1.285 10 residues pruned to eliminate duplicates Z: 27 23.016 2.047 0.875 0.480 0.923 0.577 CB 1.300 27 residues pruned to eliminate duplicates Z: 17 11.248 1.833 0.851 0.427 0.875 0.625 CB 1.022 17 residues pruned to eliminate duplicates Z: 49 34.590 2.156 0.826 0.583 0.812 0.458 CB 1.441 49 residues pruned to eliminate duplicates Z: 19 24.162 2.223 0.965 0.575 0.833 0.611 CB 1.456 19 residues pruned to eliminate duplicates Z: 13 11.391 2.050 1.243 0.442 0.667 0.500 CB 1.139 13 residues pruned to eliminate duplicates Z: 68 54.547 2.242 1.102 0.611 0.896 0.522 CB 1.421 68 residues pruned to eliminate duplicates Z: 21 27.230 2.240 1.229 0.549 0.750 0.550 CB 1.550 21 residues pruned to eliminate duplicates Z: 96 55.902 2.212 0.989 0.575 0.863 0.484 CB 1.405 96 residues pruned to eliminate duplicates Z: 14 21.357 2.162 1.091 0.538 0.923 0.615 CB 1.367 14 residues pruned to eliminate duplicates Z: 12 21.021 2.343 1.019 0.506 0.818 0.455 CB 1.627 12 residues pruned to eliminate duplicates Z: 38 30.007 2.124 0.709 0.571 0.865 0.405 CB 1.468 38 residues pruned to eliminate duplicates Z: 45 28.415 2.132 0.988 0.488 0.750 0.455 CB 1.364 45 residues pruned to eliminate duplicates Z: 24 23.773 2.191 0.821 0.415 0.870 0.435 CB 1.562 24 residues pruned to eliminate duplicates Z: 32 32.557 2.234 0.782 0.567 0.871 0.548 CB 1.581 35 residues pruned to eliminate duplicates Z: 6 4.327 1.573 0.428 0.423 0.800 0.400 N 1.166 6 residues pruned to eliminate duplicates Z: 35 23.163 2.083 0.573 0.460 0.882 0.441 CB 1.432 35 residues pruned to eliminate duplicates Z: 37 37.046 2.229 0.942 0.569 0.861 0.444 CB 1.549 37 residues pruned to eliminate duplicates Z: 6 3.531 1.416 0.944 0.340 0.600 0.200 CA 1.138 6 residues pruned to eliminate duplicates Z: 27 22.035 2.039 0.708 0.554 0.885 0.538 CB 1.332 27 residues pruned to eliminate duplicates Z: 6 8.654 2.069 0.349 0.479 1.000 0.600 CA 1.416 6 residues pruned to eliminate duplicates Z: 15 10.233 2.172 0.514 0.307 0.643 0.214 CB 1.604 15 residues pruned to eliminate duplicates Z: 41 35.225 2.162 0.815 0.561 0.875 0.425 CB 1.528 39 residues pruned to eliminate duplicates Z: 15 21.697 1.802 0.865 0.904 0.929 0.643 CB 1.324 14 residues pruned to eliminate duplicates Z: 17 18.594 1.773 0.653 0.845 0.938 0.312 CA 1.258 17 residues pruned to eliminate duplicates Z: 27 27.419 2.019 0.704 0.643 0.885 0.500 CA 1.546 27 residues pruned to eliminate duplicates Z: 24 24.838 2.153 0.668 0.627 0.870 0.261 CB 1.472 24 residues pruned to eliminate duplicates Z: 33 24.192 2.011 1.039 0.545 0.781 0.500 CB 1.278 33 residues pruned to eliminate duplicates Z: 18 17.301 2.050 0.688 0.620 0.824 0.529 CB 1.315 18 residues pruned to eliminate duplicates Z: 14 22.199 1.823 0.746 0.926 1.000 0.923 CA 1.356 14 residues pruned to eliminate duplicates Z: 39 27.394 2.028 0.976 0.553 0.816 0.605 CB 1.292 39 residues pruned to eliminate duplicates Z: 11 19.432 2.041 0.547 0.820 1.000 0.500 CA 1.475 11 residues pruned to eliminate duplicates Z: 48 32.943 2.118 0.899 0.527 0.851 0.489 CB 1.366 48 residues pruned to eliminate duplicates Z: 49 38.871 2.142 0.951 0.563 0.833 0.500 CB 1.515 49 residues pruned to eliminate duplicates Z: 34 27.641 2.000 0.798 0.568 0.939 0.394 CB 1.334 34 residues pruned to eliminate duplicates Z: 33 33.024 2.156 0.894 0.562 0.875 0.438 CB 1.538 33 residues pruned to eliminate duplicates Z: 14 7.233 1.695 0.745 0.256 0.846 0.462 CB 1.061 14 residues pruned to eliminate duplicates Z: 59 53.194 2.161 1.027 0.643 0.897 0.672 CB 1.555 59 residues pruned to eliminate duplicates Z: 77 50.641 2.152 0.890 0.583 0.868 0.605 CB 1.518 77 residues pruned to eliminate duplicates Z: 58 44.031 2.021 0.974 0.651 0.895 0.632 CB 1.419 58 residues pruned to eliminate duplicates Z: 55 51.570 2.211 0.992 0.677 0.889 0.667 CB 1.524 55 residues pruned to eliminate duplicates Z: 65 50.742 2.168 0.965 0.601 0.891 0.672 CB 1.518 65 residues pruned to eliminate duplicates Z: 59 53.546 2.154 1.091 0.638 0.931 0.621 CB 1.473 59 residues pruned to eliminate duplicates Z: 62 50.516 2.097 0.985 0.607 0.902 0.705 CB 1.557 62 residues pruned to eliminate duplicates Z: 58 50.005 2.189 0.934 0.652 0.895 0.667 CB 1.518 58 residues pruned to eliminate duplicates Z: 48 58.381 2.268 1.140 0.708 0.915 0.681 CB 1.588 48 residues pruned to eliminate duplicates Z: 48 54.421 2.253 1.026 0.700 0.936 0.638 CB 1.549 48 residues pruned to eliminate duplicates Z: 41 48.914 2.190 1.015 0.737 0.950 0.675 CB 1.491 41 residues pruned to eliminate duplicates Z: 48 58.238 2.242 1.154 0.712 0.915 0.745 CB 1.587 48 residues pruned to eliminate duplicates Z: 102 55.834 2.155 0.795 0.596 0.871 0.663 CB 1.504 102 residues pruned to eliminate duplicates Z: 56 48.944 2.179 1.036 0.603 0.891 0.709 CB 1.515 56 residues pruned to eliminate duplicates Z: 61 45.084 2.147 0.903 0.583 0.867 0.583 CB 1.518 61 residues pruned to eliminate duplicates Z: 52 52.484 2.200 1.033 0.677 0.882 0.745 CB 1.583 52 residues pruned to eliminate duplicates Z: 48 59.122 2.266 1.165 0.715 0.915 0.787 CB 1.581 48 residues pruned to eliminate duplicates Z: 103 52.740 2.094 0.913 0.574 0.843 0.569 CB 1.439 103 residues pruned to eliminate duplicates Z: 78 48.085 2.133 0.874 0.561 0.857 0.584 CB 1.507 78 residues pruned to eliminate duplicates Z: 54 53.380 2.191 1.039 0.632 0.962 0.679 CB 1.507 54 residues pruned to eliminate duplicates Z: 60 50.700 2.144 1.024 0.609 0.915 0.661 CB 1.499 60 residues pruned to eliminate duplicates Z: 41 42.022 2.140 0.922 0.654 0.925 0.700 CB 1.513 41 residues pruned to eliminate duplicates Z: 56 49.780 2.181 0.983 0.645 0.891 0.636 CB 1.522 56 residues pruned to eliminate duplicates Z: 50 52.804 2.240 1.080 0.675 0.878 0.673 CB 1.570 50 residues pruned to eliminate duplicates Z: 53 53.831 2.204 1.039 0.635 0.923 0.615 CB 1.586 53 residues pruned to eliminate duplicates Z: 62 49.409 2.139 0.946 0.605 0.918 0.672 CB 1.498 62 residues pruned to eliminate duplicates Z: 62 50.156 2.144 0.945 0.601 0.902 0.623 CB 1.552 62 residues pruned to eliminate duplicates Z: 38 45.941 2.165 1.112 0.708 0.919 0.622 CB 1.488 38 residues pruned to eliminate duplicates Z: 54 51.459 2.192 1.045 0.639 0.906 0.491 CB 1.529 54 residues pruned to eliminate duplicates Z: 48 52.275 2.237 1.181 0.712 0.872 0.638 CB 1.478 48 residues pruned to eliminate duplicates Z: 46 43.258 2.127 1.003 0.623 0.911 0.511 CB 1.480 46 residues pruned to eliminate duplicates Z: 60 51.734 2.147 1.050 0.654 0.932 0.542 CB 1.422 60 residues pruned to eliminate duplicates Z: 55 51.369 2.180 1.128 0.650 0.852 0.537 CB 1.538 55 residues pruned to eliminate duplicates Z: 55 52.106 2.179 1.073 0.643 0.907 0.611 CB 1.514 55 residues pruned to eliminate duplicates Z: 49 57.053 2.247 1.125 0.695 0.938 0.625 CB 1.539 49 residues pruned to eliminate duplicates Z: 55 53.232 2.199 1.055 0.653 0.907 0.574 CB 1.532 55 residues pruned to eliminate duplicates Z: 61 48.886 2.132 0.985 0.605 0.900 0.500 CB 1.500 61 residues pruned to eliminate duplicates Z: 58 51.035 2.121 1.114 0.646 0.912 0.632 CB 1.441 58 residues pruned to eliminate duplicates Z: 55 55.023 2.175 1.075 0.658 0.926 0.722 CB 1.548 55 residues pruned to eliminate duplicates Z: 59 50.380 2.159 1.071 0.617 0.862 0.517 CB 1.535 59 residues pruned to eliminate duplicates Z: 52 52.581 2.207 1.106 0.666 0.863 0.627 CB 1.575 52 residues pruned to eliminate duplicates Z: 59 57.657 2.218 1.008 0.642 0.931 0.638 CB 1.598 59 residues pruned to eliminate duplicates Z: 61 49.580 2.186 1.003 0.624 0.867 0.500 CB 1.501 61 residues pruned to eliminate duplicates Z: 54 53.364 2.213 1.060 0.675 0.906 0.509 CB 1.511 54 residues pruned to eliminate duplicates Z: 12 30.861 2.242 1.139 0.677 0.909 0.727 CB 1.814 12 residues pruned to eliminate duplicates Z: 52 51.118 2.209 1.094 0.650 0.863 0.549 CB 1.559 52 residues pruned to eliminate duplicates Z: 55 51.680 2.202 1.049 0.656 0.889 0.593 CB 1.517 55 residues pruned to eliminate duplicates Z: 59 57.325 2.220 1.049 0.658 0.914 0.638 CB 1.564 59 residues pruned to eliminate duplicates Z: 61 52.025 2.144 1.024 0.607 0.917 0.500 CB 1.525 61 residues pruned to eliminate duplicates Z: 56 51.240 2.181 1.044 0.646 0.891 0.509 CB 1.517 56 residues pruned to eliminate duplicates Z: 58 55.295 2.170 1.070 0.645 0.912 0.737 CB 1.561 58 residues pruned to eliminate duplicates Z: 60 57.154 2.224 1.115 0.654 0.881 0.576 CB 1.556 60 residues pruned to eliminate duplicates Z: 59 57.412 2.237 1.121 0.660 0.897 0.517 CB 1.528 59 residues pruned to eliminate duplicates Z: 23 22.961 2.180 0.917 0.547 0.727 0.591 CB 1.538 23 residues pruned to eliminate duplicates Z: 78 52.736 2.155 0.970 0.603 0.883 0.519 CB 1.453 78 residues pruned to eliminate duplicates Z: 70 54.733 2.190 1.013 0.631 0.884 0.594 CB 1.494 70 residues pruned to eliminate duplicates Z: 18 25.049 2.165 0.966 0.621 0.882 0.706 CB 1.443 18 residues pruned to eliminate duplicates Z: 71 53.327 2.143 1.037 0.623 0.900 0.400 CB 1.444 71 residues pruned to eliminate duplicates Z: 72 52.989 2.169 1.098 0.606 0.859 0.592 CB 1.454 72 residues pruned to eliminate duplicates Z: 70 50.875 2.184 0.946 0.614 0.855 0.522 CB 1.513 70 residues pruned to eliminate duplicates Z: 72 55.320 2.182 1.052 0.644 0.901 0.690 CB 1.422 72 residues pruned to eliminate duplicates Z: 12 17.069 2.161 0.985 0.595 0.727 0.636 CB 1.507 12 residues pruned to eliminate duplicates Z: 19 24.588 2.134 0.951 0.558 0.889 0.556 CB 1.479 19 residues pruned to eliminate duplicates Z: 24 19.992 2.079 0.682 0.460 0.870 0.652 CB 1.428 24 residues pruned to eliminate duplicates Z: 31 32.495 2.117 1.037 0.569 0.867 0.633 CB 1.484 31 residues pruned to eliminate duplicates Z: 13 17.684 2.077 1.120 0.508 1.000 0.417 CB 1.150 13 residues pruned to eliminate duplicates Z: 11 27.810 2.193 1.161 0.632 1.000 0.700 CB 1.640 11 residues pruned to eliminate duplicates Z: 15 19.444 2.170 0.753 0.520 0.929 0.571 CB 1.443 15 residues pruned to eliminate duplicates Z: 26 19.927 2.013 0.690 0.477 0.880 0.440 CB 1.362 26 residues pruned to eliminate duplicates Z: 30 17.468 2.026 0.591 0.466 0.931 0.414 CB 1.119 30 residues pruned to eliminate duplicates Z: 96 66.017 2.199 0.994 0.649 0.884 0.558 CB 1.521 96 residues pruned to eliminate duplicates Z: 16 16.977 2.041 0.741 0.566 0.867 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 16 16.023 2.124 0.712 0.474 0.933 0.467 CB 1.251 16 residues pruned to eliminate duplicates Z: 17 15.878 2.079 0.981 0.462 0.812 0.312 CB 1.233 17 residues pruned to eliminate duplicates Z: 37 31.048 2.115 0.718 0.618 0.889 0.528 CB 1.434 37 residues pruned to eliminate duplicates Z: 41 29.815 2.136 0.627 0.570 0.850 0.475 CB 1.492 41 residues pruned to eliminate duplicates Z: 42 32.099 2.113 0.650 0.614 0.927 0.537 CB 1.392 42 residues pruned to eliminate duplicates Z: 40 27.610 2.150 0.526 0.589 0.872 0.436 CB 1.419 40 residues pruned to eliminate duplicates Z: 14 15.796 2.195 0.415 0.531 0.923 0.385 CB 1.482 14 residues pruned to eliminate duplicates Z: 41 26.152 2.126 0.533 0.543 0.850 0.425 CB 1.431 41 residues pruned to eliminate duplicates Z: 26 20.389 2.071 0.487 0.591 0.800 0.480 CB 1.517 26 residues pruned to eliminate duplicates Z: 54 46.323 2.105 0.910 0.678 0.906 0.453 CB 1.484 54 residues pruned to eliminate duplicates Z: 23 25.463 2.113 0.427 0.743 0.955 0.636 CB 1.517 23 residues pruned to eliminate duplicates Z: 36 29.239 2.042 0.697 0.635 0.857 0.543 CB 1.465 36 residues pruned to eliminate duplicates Z: 42 26.081 2.088 0.650 0.535 0.805 0.463 CB 1.421 42 residues pruned to eliminate duplicates Z: 26 27.242 2.062 0.558 0.660 1.000 0.480 CA 1.462 26 residues pruned to eliminate duplicates Z: 18 21.769 1.935 0.574 0.781 0.941 0.647 CA 1.438 18 residues pruned to eliminate duplicates Z: 16 22.166 2.034 0.587 0.773 1.000 0.867 CA 1.393 16 residues pruned to eliminate duplicates Z: 27 26.823 1.983 0.604 0.721 1.000 0.654 CB 1.355 26 residues pruned to eliminate duplicates Z: 16 16.838 1.909 0.438 0.852 0.933 0.467 CA 1.255 16 residues pruned to eliminate duplicates Z: 48 27.088 2.059 0.602 0.509 0.830 0.574 CB 1.430 48 residues pruned to eliminate duplicates Z: 21 21.398 2.045 0.568 0.744 0.850 0.550 CA 1.411 21 residues pruned to eliminate duplicates Z: 28 24.476 2.036 0.546 0.632 0.889 0.519 CB 1.487 28 residues pruned to eliminate duplicates Z: 55 50.920 2.158 0.972 0.643 0.963 0.537 CB 1.479 55 residues pruned to eliminate duplicates Z: 27 23.938 2.061 0.473 0.639 0.923 0.538 CB 1.472 27 residues pruned to eliminate duplicates Z: 42 34.318 2.074 0.805 0.573 0.902 0.463 CB 1.478 42 residues pruned to eliminate duplicates Z: 27 29.264 2.073 0.648 0.647 0.923 0.423 CB 1.586 27 residues pruned to eliminate duplicates Z: 28 25.715 2.039 0.637 0.600 0.889 0.593 CB 1.516 28 residues pruned to eliminate duplicates Z: 27 21.379 2.042 0.484 0.567 0.885 0.423 CB 1.466 27 residues pruned to eliminate duplicates Z: 27 26.499 2.042 0.565 0.627 0.923 0.423 CA 1.563 27 residues pruned to eliminate duplicates Z: 27 31.900 2.067 0.738 0.683 0.962 0.462 CB 1.530 28 residues pruned to eliminate duplicates Z: 7 3.953 1.462 0.448 0.376 0.833 0.667 CA 1.045 Z: 7 9.214 1.879 0.692 0.456 0.833 0.167 N 1.485 Z: 6 7.312 1.817 0.732 0.407 0.800 0.400 CA 1.433 Z: 29 41.968 2.091 0.948 0.849 0.964 0.571 CB 1.497 Z: 26 45.289 2.143 1.043 0.932 1.000 0.640 CB 1.445 26 residues pruned to eliminate duplicates Z: 26 41.862 2.114 0.900 0.936 1.000 0.680 CB 1.452 26 residues pruned to eliminate duplicates Z: 71 37.618 1.966 0.888 0.551 0.871 0.557 CB 1.323 66 residues pruned to eliminate duplicates Z: 26 44.152 2.115 1.087 0.912 1.000 0.800 CB 1.417 26 residues pruned to eliminate duplicates Z: 45 37.765 2.103 0.945 0.637 0.909 0.682 CB 1.347 45 residues pruned to eliminate duplicates Z: 47 45.963 2.093 0.969 0.705 0.935 0.587 CB 1.461 51 residues pruned to eliminate duplicates Z: 26 43.203 2.104 1.038 0.913 1.000 0.760 CB 1.427 26 residues pruned to eliminate duplicates Z: 54 46.599 2.118 1.017 0.660 0.906 0.660 CB 1.427 54 residues pruned to eliminate duplicates Z: 27 43.788 2.090 1.035 0.937 1.000 0.692 CB 1.405 27 residues pruned to eliminate duplicates Z: 45 50.253 2.122 1.049 0.731 0.955 0.568 CB 1.483 46 residues pruned to eliminate duplicates Z: 26 46.121 2.117 1.085 0.919 1.000 0.640 CB 1.473 26 residues pruned to eliminate duplicates Z: 43 44.881 2.131 1.064 0.682 0.976 0.595 CB 1.364 43 residues pruned to eliminate duplicates Z: 54 43.089 2.106 0.913 0.645 0.906 0.679 CB 1.416 54 residues pruned to eliminate duplicates Z: 52 39.586 2.025 0.925 0.613 0.961 0.569 CB 1.330 52 residues pruned to eliminate duplicates Z: 69 38.631 2.024 0.831 0.578 0.882 0.559 CB 1.329 69 residues pruned to eliminate duplicates Z: 45 48.610 2.104 1.002 0.717 0.977 0.773 CB 1.464 44 residues pruned to eliminate duplicates Z: 26 49.567 2.147 1.178 0.917 1.000 0.800 CB 1.497 26 residues pruned to eliminate duplicates Z: 49 48.096 2.129 1.033 0.686 0.938 0.667 CB 1.442 49 residues pruned to eliminate duplicates Z: 65 40.093 2.023 0.843 0.569 0.922 0.641 CB 1.364 65 residues pruned to eliminate duplicates Z: 58 43.116 2.063 0.913 0.612 0.912 0.667 CB 1.427 58 residues pruned to eliminate duplicates Z: 45 54.303 2.154 1.082 0.740 0.955 0.682 CB 1.543 72 residues pruned to eliminate duplicates Z: 27 45.125 2.109 1.135 0.894 0.962 0.692 CB 1.467 27 residues pruned to eliminate duplicates Z: 59 40.613 2.062 0.953 0.603 0.914 0.655 CB 1.313 59 residues pruned to eliminate duplicates Z: 56 45.556 2.102 0.970 0.637 0.909 0.673 CB 1.436 56 residues pruned to eliminate duplicates Z: 35 52.360 2.215 1.219 0.774 0.971 0.618 CB 1.477 35 residues pruned to eliminate duplicates Z: 46 46.760 2.117 1.015 0.715 0.933 0.667 CB 1.442 46 residues pruned to eliminate duplicates Z: 51 42.831 2.055 0.985 0.631 0.940 0.660 CB 1.397 51 residues pruned to eliminate duplicates Z: 55 43.364 2.066 1.072 0.637 0.907 0.481 CB 1.337 55 residues pruned to eliminate duplicates Z: 67 47.652 2.086 0.921 0.608 0.924 0.621 CB 1.429 59 residues pruned to eliminate duplicates Z: 6 2.288 1.482 0.635 0.215 0.600 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 46 49.482 2.107 1.079 0.693 0.956 0.600 CB 1.477 46 residues pruned to eliminate duplicates Z: 62 43.554 2.064 0.925 0.637 0.902 0.689 CB 1.369 44 residues pruned to eliminate duplicates Z: 6 4.120 1.775 0.443 0.278 0.800 0.600 CB 1.156 6 residues pruned to eliminate duplicates Z: 14 12.410 1.880 0.868 0.496 0.846 0.615 CB 1.163 14 residues pruned to eliminate duplicates Z: 13 14.821 1.959 0.739 0.530 0.833 0.667 CB 1.463 13 residues pruned to eliminate duplicates Z: 19 23.144 2.124 0.713 0.585 0.833 0.556 CB 1.658 19 residues pruned to eliminate duplicates Z: 12 11.111 1.992 0.697 0.483 0.727 0.636 CB 1.386 12 residues pruned to eliminate duplicates Z: 12 16.946 2.098 0.738 0.611 0.818 0.636 CB 1.541 12 residues pruned to eliminate duplicates Z: 16 14.743 2.006 0.692 0.475 0.800 0.533 CB 1.438 16 residues pruned to eliminate duplicates Z: 13 16.139 2.130 0.771 0.566 0.750 0.667 CB 1.545 13 residues pruned to eliminate duplicates Z: 32 24.682 2.031 0.785 0.577 0.871 0.484 CB 1.303 32 residues pruned to eliminate duplicates Z: 21 23.151 2.060 0.904 0.537 0.850 0.650 CB 1.497 21 residues pruned to eliminate duplicates Z: 61 51.273 2.090 1.062 0.682 0.883 0.733 CB 1.470 61 residues pruned to eliminate duplicates Z: 40 31.982 2.161 0.586 0.594 0.846 0.590 CB 1.614 40 residues pruned to eliminate duplicates Z: 49 39.309 2.128 0.712 0.638 0.896 0.688 CB 1.527 49 residues pruned to eliminate duplicates Z: 12 21.195 2.122 1.033 0.596 0.818 0.545 CA 1.653 12 residues pruned to eliminate duplicates Z: 39 35.075 2.174 0.608 0.606 0.921 0.579 CB 1.599 39 residues pruned to eliminate duplicates Z: 47 37.824 2.163 0.665 0.564 0.870 0.609 CB 1.673 47 residues pruned to eliminate duplicates Z: 38 33.910 2.147 0.648 0.614 0.865 0.649 CB 1.635 38 residues pruned to eliminate duplicates Z: 14 17.869 2.098 0.561 0.513 0.846 0.615 CA 1.766 14 residues pruned to eliminate duplicates Z: 16 16.589 2.140 0.675 0.460 0.800 0.467 CB 1.555 16 residues pruned to eliminate duplicates Z: 35 29.836 2.176 0.576 0.545 0.882 0.618 CB 1.618 35 residues pruned to eliminate duplicates Z: 36 32.501 2.158 0.623 0.558 0.886 0.457 CB 1.674 36 residues pruned to eliminate duplicates Z: 36 34.044 2.165 0.649 0.617 0.857 0.600 CA 1.683 36 residues pruned to eliminate duplicates Z: 24 37.304 2.414 0.685 0.692 0.957 0.652 CB 1.678 Z: 6 3.035 1.722 0.413 0.224 1.000 0.200 CB 0.771 6 residues pruned to eliminate duplicates Z: 13 13.918 2.239 0.261 0.506 0.917 0.250 CB 1.543 13 residues pruned to eliminate duplicates Z: 34 40.062 2.339 0.695 0.614 0.939 0.606 CB 1.681 59 residues pruned to eliminate duplicates Z: 7 6.212 1.638 0.336 0.511 1.000 0.667 CA 1.146 7 residues pruned to eliminate duplicates Z: 14 14.087 2.188 0.699 0.452 0.769 0.462 CB 1.436 14 residues pruned to eliminate duplicates Z: 10 13.044 2.478 0.403 0.602 0.667 0.556 CB 1.703 10 residues pruned to eliminate duplicates Z: 10 19.166 2.464 0.593 0.633 0.889 0.778 CB 1.615 10 residues pruned to eliminate duplicates Z: 18 29.977 2.352 0.861 0.713 0.882 0.765 CB 1.552 18 residues pruned to eliminate duplicates Z: 22 35.292 2.454 0.766 0.698 0.905 0.714 CB 1.639 22 residues pruned to eliminate duplicates Z: 12 33.706 2.446 0.699 0.934 1.000 0.909 CB 1.705 12 residues pruned to eliminate duplicates Z: 26 30.469 2.294 0.588 0.615 0.880 0.600 CB 1.705 26 residues pruned to eliminate duplicates Z: 19 22.536 2.243 0.794 0.655 0.833 0.611 CB 1.371 19 residues pruned to eliminate duplicates Z: 14 32.921 2.325 0.818 0.884 0.923 0.846 CA 1.691 14 residues pruned to eliminate duplicates Z: 22 41.688 2.482 0.943 0.704 0.952 0.476 CB 1.645 22 residues pruned to eliminate duplicates Z: 23 32.484 2.338 0.748 0.752 0.909 0.545 CB 1.490 23 residues pruned to eliminate duplicates Z: 13 29.951 2.316 0.964 0.835 0.917 0.667 CB 1.553 13 residues pruned to eliminate duplicates Z: 37 36.240 2.269 0.735 0.539 0.889 0.389 CB 1.662 37 residues pruned to eliminate duplicates Z: 24 37.435 2.323 1.113 0.634 0.870 0.435 CB 1.613 24 residues pruned to eliminate duplicates Z: 22 37.472 2.409 0.908 0.715 0.905 0.476 CB 1.618 21 residues pruned to eliminate duplicates Z: 6 5.104 1.746 0.485 0.359 0.800 0.200 CA 1.281 6 residues pruned to eliminate duplicates Z: 11 5.685 1.726 0.409 0.285 0.800 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 13 10.899 1.931 0.548 0.515 0.833 0.583 CB 1.244 13 residues pruned to eliminate duplicates 416 residues left after pruning, divided into chains as follows: A: 66 B: 14 C: 78 D: 36 E: 102 F: 89 G: 16 H: 15 CC for partial structure against native data = 39.15 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.481, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.694, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2486 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 574 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 20.342 2.298 0.425 0.851 0.900 0.900 CB 1.616 B: 13 19.359 2.119 0.691 0.519 0.917 0.583 CB 1.669 C: 19 17.985 2.072 0.628 0.423 1.000 0.500 CB 1.362 D: 13 36.318 2.377 0.977 0.937 1.000 1.000 CB 1.552 11 residues pruned to eliminate duplicates E: 14 24.669 2.296 0.513 0.846 0.923 0.846 CB 1.585 14 residues pruned to eliminate duplicates F: 15 27.227 2.286 0.697 0.825 0.857 0.786 CA 1.653 15 residues pruned to eliminate duplicates G: 20 18.579 2.178 0.905 0.314 0.789 0.474 CB 1.599 H: 23 16.840 2.005 0.886 0.445 0.818 0.545 CB 1.229 I: 15 9.133 1.759 0.821 0.443 0.857 0.571 CB 0.943 14 residues pruned to eliminate duplicates J: 6 14.433 2.614 -0.036 0.881 1.000 1.000 CB 1.855 6 residues pruned to eliminate duplicates K: 39 26.273 2.124 0.644 0.528 0.842 0.368 CB 1.410 18 residues pruned to eliminate duplicates L: 34 26.591 2.085 0.678 0.574 0.818 0.455 CB 1.506 13 residues pruned to eliminate duplicates M: 27 52.344 2.203 1.268 0.913 0.962 0.808 CB 1.513 N: 59 62.014 2.262 1.133 0.614 0.914 0.603 CB 1.658 47 residues pruned to eliminate duplicates O: 76 69.133 2.281 1.136 0.595 0.920 0.667 CB 1.627 83 residues pruned to eliminate duplicates P: 27 44.000 2.173 0.997 0.898 0.962 0.731 CB 1.480 27 residues pruned to eliminate duplicates Q: 27 52.424 2.142 1.235 0.929 1.000 0.846 CB 1.503 27 residues pruned to eliminate duplicates R: 27 45.090 2.169 1.003 0.907 0.962 0.846 CB 1.505 27 residues pruned to eliminate duplicates S: 23 33.543 2.421 0.613 0.725 0.909 0.727 CB 1.644 12 residues pruned to eliminate duplicates T: 12 21.295 2.363 0.270 0.909 1.000 1.000 CB 1.519 12 residues pruned to eliminate duplicates U: 67 50.508 2.195 0.993 0.600 0.864 0.455 CB 1.496 V: 26 52.195 2.203 1.304 0.936 0.960 0.800 CB 1.492 26 residues pruned to eliminate duplicates W: 73 53.647 2.146 1.094 0.587 0.889 0.556 CB 1.456 73 residues pruned to eliminate duplicates X: 26 52.306 2.338 1.093 0.884 0.960 0.800 CA 1.609 Y: 9 4.737 1.736 0.750 0.309 0.625 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 14 14.700 2.229 0.490 0.587 0.846 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 46 32.743 2.055 0.671 0.615 0.867 0.578 CB 1.471 34 residues pruned to eliminate duplicates Z: 35 28.079 2.031 0.577 0.561 0.912 0.529 CA 1.555 35 residues pruned to eliminate duplicates Z: 21 39.257 2.504 0.814 0.740 0.950 0.700 CB 1.641 23 residues pruned to eliminate duplicates Z: 38 22.991 2.172 0.674 0.402 0.838 0.432 CB 1.376 38 residues pruned to eliminate duplicates Z: 27 47.675 2.243 1.044 0.868 0.923 0.808 CA 1.615 27 residues pruned to eliminate duplicates Z: 26 53.271 2.302 1.085 0.900 0.960 0.800 CB 1.651 26 residues pruned to eliminate duplicates Z: 8 23.018 2.131 1.076 0.720 1.000 0.571 CA 1.612 6 residues pruned to eliminate duplicates Z: 12 35.255 2.507 0.736 0.934 1.000 0.909 CB 1.703 12 residues pruned to eliminate duplicates Z: 37 27.985 2.073 0.564 0.601 0.889 0.556 CB 1.470 37 residues pruned to eliminate duplicates Z: 53 64.152 2.270 1.216 0.655 0.904 0.615 CB 1.694 53 residues pruned to eliminate duplicates Z: 19 21.980 1.993 1.287 0.617 0.833 0.722 CB 1.221 11 residues pruned to eliminate duplicates Z: 26 57.715 2.326 1.117 0.896 1.000 0.440 CB 1.679 26 residues pruned to eliminate duplicates Z: 14 21.777 2.277 0.396 0.838 0.923 0.923 CB 1.538 14 residues pruned to eliminate duplicates Z: 11 15.114 2.230 1.075 0.480 0.800 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 12 17.864 2.137 0.827 0.618 0.818 0.727 CB 1.509 12 residues pruned to eliminate duplicates Z: 23 19.337 1.985 1.001 0.519 0.773 0.545 CB 1.318 9 residues pruned to eliminate duplicates Z: 13 14.683 1.985 0.666 0.584 0.750 0.583 CA 1.576 13 residues pruned to eliminate duplicates Z: 8 11.752 2.063 1.127 0.426 0.857 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 16 16.760 1.877 0.744 0.465 0.867 0.467 CB 1.581 Z: 26 25.820 2.140 1.163 0.442 0.840 0.680 CB 1.409 25 residues pruned to eliminate duplicates Z: 63 60.418 2.250 1.168 0.630 0.887 0.677 CB 1.569 63 residues pruned to eliminate duplicates Z: 17 28.388 2.228 1.233 0.437 0.938 0.688 CB 1.624 17 residues pruned to eliminate duplicates Z: 58 33.395 2.057 0.725 0.504 0.877 0.596 CB 1.414 Z: 27 50.080 2.277 1.003 0.870 1.000 0.769 CA 1.571 26 residues pruned to eliminate duplicates Z: 27 51.815 2.192 1.207 0.910 0.962 0.808 CB 1.550 27 residues pruned to eliminate duplicates Z: 27 53.629 2.280 1.033 0.894 1.000 0.769 CB 1.628 28 residues pruned to eliminate duplicates Z: 14 19.583 2.245 0.252 0.854 0.923 0.923 CB 1.545 14 residues pruned to eliminate duplicates Z: 59 48.076 2.175 0.968 0.581 0.879 0.655 CB 1.551 59 residues pruned to eliminate duplicates Z: 27 40.624 2.096 0.952 0.922 1.000 0.846 CB 1.369 42 residues pruned to eliminate duplicates Z: 53 49.070 2.184 1.101 0.650 0.885 0.654 CB 1.458 53 residues pruned to eliminate duplicates Z: 12 11.628 1.805 0.999 0.576 0.727 0.545 CA 1.242 12 residues pruned to eliminate duplicates Z: 65 36.746 2.087 0.717 0.579 0.859 0.531 CB 1.382 70 residues pruned to eliminate duplicates Z: 37 35.293 2.235 0.664 0.608 0.889 0.528 CB 1.605 56 residues pruned to eliminate duplicates Z: 14 19.023 1.900 0.657 0.788 1.000 0.692 CA 1.301 14 residues pruned to eliminate duplicates Z: 10 14.667 2.140 0.813 0.546 0.778 0.444 CB 1.549 10 residues pruned to eliminate duplicates Z: 26 35.785 2.129 0.730 0.887 0.960 0.760 CB 1.460 26 residues pruned to eliminate duplicates Z: 27 26.810 2.088 0.682 0.592 0.923 0.577 CB 1.485 Z: 28 39.131 2.070 0.809 0.918 1.000 0.926 CB 1.418 28 residues pruned to eliminate duplicates Z: 26 26.502 2.217 0.938 0.463 0.840 0.640 CB 1.525 26 residues pruned to eliminate duplicates Z: 14 17.063 2.087 0.811 0.510 0.846 0.615 CB 1.465 14 residues pruned to eliminate duplicates Z: 65 68.587 2.308 1.238 0.635 0.891 0.625 CB 1.642 65 residues pruned to eliminate duplicates Z: 35 28.109 2.073 0.505 0.603 0.912 0.559 CB 1.537 35 residues pruned to eliminate duplicates Z: 26 41.995 2.179 0.784 0.903 1.000 0.920 CA 1.540 26 residues pruned to eliminate duplicates Z: 21 23.459 2.042 1.051 0.505 0.950 0.600 CB 1.311 21 residues pruned to eliminate duplicates Z: 95 50.332 2.145 0.790 0.574 0.851 0.436 CB 1.479 87 residues pruned to eliminate duplicates Z: 26 56.819 2.228 1.339 0.925 0.960 0.840 CB 1.594 26 residues pruned to eliminate duplicates Z: 26 28.401 2.100 0.674 0.637 0.920 0.560 CA 1.544 26 residues pruned to eliminate duplicates Z: 14 11.994 2.005 0.670 0.312 0.923 0.538 CB 1.326 Z: 25 13.785 1.859 0.528 0.372 0.792 0.458 CB 1.435 25 residues pruned to eliminate duplicates Z: 51 53.817 2.296 1.066 0.651 0.920 0.660 CB 1.515 40 residues pruned to eliminate duplicates Z: 24 23.589 2.224 0.830 0.455 0.870 0.522 CB 1.455 24 residues pruned to eliminate duplicates Z: 9 11.424 2.009 1.106 0.402 0.875 0.625 CB 1.210 9 residues pruned to eliminate duplicates Z: 27 46.075 2.186 1.080 0.910 0.962 0.769 CB 1.466 27 residues pruned to eliminate duplicates Z: 51 50.025 2.291 0.904 0.641 0.920 0.560 CB 1.545 51 residues pruned to eliminate duplicates Z: 58 59.834 2.241 1.226 0.624 0.912 0.719 CB 1.549 58 residues pruned to eliminate duplicates Z: 54 43.552 2.133 0.856 0.671 0.906 0.623 CB 1.425 55 residues pruned to eliminate duplicates Z: 28 42.535 2.098 1.064 0.888 0.926 0.741 CA 1.471 28 residues pruned to eliminate duplicates Z: 69 58.539 2.203 1.126 0.586 0.897 0.647 CB 1.556 69 residues pruned to eliminate duplicates Z: 26 52.194 2.236 1.092 0.926 0.960 0.800 CB 1.630 26 residues pruned to eliminate duplicates Z: 50 57.320 2.291 1.034 0.656 0.959 0.673 CB 1.585 51 residues pruned to eliminate duplicates Z: 27 43.942 2.167 1.221 0.847 0.885 0.615 CA 1.503 27 residues pruned to eliminate duplicates Z: 56 40.482 2.077 0.845 0.605 0.927 0.527 CB 1.390 56 residues pruned to eliminate duplicates Z: 27 37.174 2.123 0.693 0.910 1.000 0.923 CA 1.438 27 residues pruned to eliminate duplicates Z: 62 47.388 2.097 0.978 0.570 0.934 0.574 CB 1.463 62 residues pruned to eliminate duplicates Z: 27 48.413 2.278 1.045 0.886 1.000 0.731 CA 1.471 27 residues pruned to eliminate duplicates Z: 63 55.788 2.233 1.191 0.602 0.871 0.581 CB 1.509 63 residues pruned to eliminate duplicates Z: 26 53.284 2.333 1.082 0.893 0.960 0.760 CA 1.641 26 residues pruned to eliminate duplicates Z: 27 54.751 2.311 1.098 0.908 0.962 0.731 CB 1.635 27 residues pruned to eliminate duplicates Z: 26 46.423 2.167 1.131 0.906 1.000 0.760 CB 1.430 26 residues pruned to eliminate duplicates Z: 40 33.813 2.176 0.737 0.587 0.872 0.359 CB 1.511 40 residues pruned to eliminate duplicates Z: 78 61.683 2.204 1.178 0.581 0.896 0.623 CB 1.512 78 residues pruned to eliminate duplicates Z: 25 53.927 2.212 1.134 0.945 0.958 0.542 CB 1.684 25 residues pruned to eliminate duplicates Z: 27 52.802 2.197 1.324 0.908 0.962 0.808 CB 1.498 27 residues pruned to eliminate duplicates Z: 26 55.810 2.329 1.129 0.878 1.000 0.600 CA 1.633 26 residues pruned to eliminate duplicates Z: 27 51.488 2.267 1.090 0.858 1.000 0.692 CA 1.569 27 residues pruned to eliminate duplicates Z: 56 40.755 2.081 0.787 0.648 0.909 0.564 CB 1.416 56 residues pruned to eliminate duplicates Z: 41 30.577 2.134 0.713 0.604 0.825 0.450 CB 1.452 41 residues pruned to eliminate duplicates Z: 21 22.310 2.110 0.948 0.609 0.800 0.600 CB 1.369 25 residues pruned to eliminate duplicates Z: 28 49.781 2.122 1.149 0.928 1.000 0.852 CB 1.472 28 residues pruned to eliminate duplicates Z: 11 22.374 2.420 0.339 0.896 1.000 0.900 CB 1.564 11 residues pruned to eliminate duplicates Z: 24 22.091 2.148 0.849 0.513 0.783 0.522 CB 1.463 24 residues pruned to eliminate duplicates Z: 10 10.646 2.044 0.393 0.398 0.889 0.333 CA 1.563 10 residues pruned to eliminate duplicates Z: 26 46.691 2.254 0.992 0.887 0.960 0.920 CA 1.562 26 residues pruned to eliminate duplicates Z: 14 34.149 2.398 0.697 0.894 1.000 0.615 CB 1.670 14 residues pruned to eliminate duplicates Z: 25 39.660 2.185 0.737 0.929 1.000 0.875 CB 1.492 25 residues pruned to eliminate duplicates Z: 22 8.336 1.646 0.545 0.336 0.810 0.524 CB 1.057 8 residues pruned to eliminate duplicates Z: 73 51.332 2.173 0.956 0.571 0.917 0.556 CB 1.451 50 residues pruned to eliminate duplicates Z: 50 59.978 2.291 1.179 0.692 0.918 0.714 CB 1.568 50 residues pruned to eliminate duplicates Z: 7 5.955 1.874 0.206 0.473 0.833 0.500 N 1.326 6 residues pruned to eliminate duplicates Z: 26 45.139 2.206 0.852 0.919 1.000 0.800 CA 1.557 26 residues pruned to eliminate duplicates Z: 20 42.602 2.131 1.071 0.902 0.947 0.684 CB 1.668 20 residues pruned to eliminate duplicates Z: 15 18.716 1.805 0.656 0.893 0.929 0.857 CB 1.294 15 residues pruned to eliminate duplicates Z: 24 28.249 2.115 0.652 0.729 0.913 0.391 CB 1.503 24 residues pruned to eliminate duplicates Z: 53 51.429 2.193 1.090 0.656 0.885 0.538 CB 1.522 53 residues pruned to eliminate duplicates Z: 19 14.565 1.973 0.829 0.417 0.833 0.611 CB 1.244 19 residues pruned to eliminate duplicates Z: 9 5.541 1.833 0.268 0.196 0.875 0.500 N 1.384 9 residues pruned to eliminate duplicates Z: 15 11.627 2.060 0.648 0.395 0.929 0.500 CB 1.101 15 residues pruned to eliminate duplicates Z: 26 42.023 2.158 1.013 0.919 0.960 0.800 CB 1.420 26 residues pruned to eliminate duplicates Z: 27 49.500 2.134 1.054 0.924 1.000 0.769 CB 1.555 27 residues pruned to eliminate duplicates Z: 18 11.600 1.776 0.755 0.461 0.824 0.471 CB 1.141 18 residues pruned to eliminate duplicates Z: 26 42.835 2.148 0.895 0.884 0.960 0.480 CB 1.584 26 residues pruned to eliminate duplicates Z: 26 47.371 2.167 0.918 0.952 1.000 0.880 CA 1.570 26 residues pruned to eliminate duplicates Z: 10 9.413 1.708 0.764 0.539 0.778 0.556 CB 1.289 Z: 10 18.294 2.150 1.012 0.698 0.778 0.667 CB 1.513 10 residues pruned to eliminate duplicates Z: 26 42.696 2.170 0.935 0.910 0.920 0.760 CA 1.567 26 residues pruned to eliminate duplicates Z: 53 43.881 2.142 0.911 0.643 0.923 0.673 CB 1.409 68 residues pruned to eliminate duplicates Z: 27 53.440 2.174 1.249 0.919 0.962 0.846 CA 1.571 27 residues pruned to eliminate duplicates Z: 27 43.297 2.160 1.054 0.900 0.923 0.769 CB 1.481 27 residues pruned to eliminate duplicates Z: 60 45.156 2.134 1.019 0.582 0.864 0.542 CB 1.459 60 residues pruned to eliminate duplicates Z: 21 20.856 1.896 1.104 0.551 0.850 0.600 CB 1.308 21 residues pruned to eliminate duplicates Z: 6 2.929 1.781 -0.232 0.420 0.800 0.600 CB 1.301 Z: 27 36.023 2.106 0.680 0.907 1.000 0.846 CB 1.419 27 residues pruned to eliminate duplicates Z: 27 49.471 2.271 1.018 0.877 0.962 0.654 CA 1.600 27 residues pruned to eliminate duplicates Z: 11 37.853 2.579 0.850 0.935 1.000 0.800 CB 1.748 11 residues pruned to eliminate duplicates Z: 9 3.258 1.866 -0.061 0.396 0.625 0.500 CB 1.173 Z: 7 4.139 1.936 -0.108 0.602 0.667 0.667 CB 1.332 Z: 53 52.357 2.210 1.119 0.638 0.904 0.635 CB 1.508 53 residues pruned to eliminate duplicates Z: 59 46.782 2.202 1.016 0.643 0.828 0.690 CB 1.463 59 residues pruned to eliminate duplicates Z: 18 31.900 2.028 0.904 0.895 1.000 0.588 CB 1.437 18 residues pruned to eliminate duplicates Z: 26 54.524 2.204 1.194 0.925 1.000 0.680 CB 1.583 26 residues pruned to eliminate duplicates Z: 6 7.534 1.856 0.897 0.483 0.800 0.800 CB 1.216 8 residues pruned to eliminate duplicates Z: 41 27.144 2.145 0.464 0.551 0.875 0.500 CB 1.486 41 residues pruned to eliminate duplicates Z: 21 26.639 2.074 1.342 0.577 0.850 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 10 18.338 2.201 0.978 0.561 0.778 0.667 CB 1.702 10 residues pruned to eliminate duplicates Z: 26 52.247 2.250 1.159 0.950 0.960 0.920 CB 1.545 26 residues pruned to eliminate duplicates Z: 7 22.504 2.014 1.441 0.731 1.000 0.833 N 1.519 7 residues pruned to eliminate duplicates Z: 63 46.318 2.140 0.919 0.643 0.887 0.581 CB 1.412 63 residues pruned to eliminate duplicates Z: 26 46.195 2.178 1.012 0.918 0.960 0.640 CB 1.549 26 residues pruned to eliminate duplicates Z: 27 46.889 2.141 1.146 0.899 0.923 0.462 CA 1.550 27 residues pruned to eliminate duplicates Z: 76 68.070 2.276 1.137 0.608 0.920 0.587 CB 1.584 76 residues pruned to eliminate duplicates Z: 28 21.593 2.007 0.615 0.586 0.852 0.630 CB 1.386 25 residues pruned to eliminate duplicates Z: 27 44.517 2.130 1.124 0.912 0.962 0.731 CB 1.421 27 residues pruned to eliminate duplicates Z: 11 21.718 1.964 1.068 0.690 0.900 0.500 CB 1.579 11 residues pruned to eliminate duplicates Z: 52 58.117 2.303 1.126 0.675 0.941 0.667 CB 1.503 52 residues pruned to eliminate duplicates 6 1.649 1.365 0.207 0.301 0.600 0.200 N 0.932 ? Z: 16 18.802 1.802 0.687 0.883 0.867 0.667 CA 1.332 17 residues pruned to eliminate duplicates Z: 27 46.819 2.230 0.905 0.874 1.000 0.885 CA 1.574 27 residues pruned to eliminate duplicates Z: 27 41.034 2.108 0.719 0.931 1.000 0.808 CB 1.553 27 residues pruned to eliminate duplicates Z: 26 53.555 2.306 1.103 0.922 1.000 0.680 CB 1.553 26 residues pruned to eliminate duplicates Z: 16 20.776 1.883 0.801 0.861 1.000 0.800 CA 1.163 15 residues pruned to eliminate duplicates Z: 28 45.487 2.168 1.017 0.859 1.000 0.630 CB 1.473 28 residues pruned to eliminate duplicates Z: 25 25.784 2.187 0.862 0.455 0.917 0.583 CB 1.476 25 residues pruned to eliminate duplicates Z: 27 48.704 2.166 0.969 0.908 1.000 0.769 CA 1.590 27 residues pruned to eliminate duplicates Z: 28 35.770 2.045 0.767 0.912 0.963 0.852 CB 1.401 28 residues pruned to eliminate duplicates Z: 15 21.676 1.949 0.701 0.863 0.929 0.643 CA 1.381 15 residues pruned to eliminate duplicates Z: 26 54.730 2.307 1.182 0.891 1.000 0.600 CB 1.563 26 residues pruned to eliminate duplicates Z: 8 6.810 1.582 0.824 0.637 0.714 0.714 CB 1.098 Z: 11 16.363 2.159 0.755 0.615 0.800 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 11 15.589 1.874 0.357 0.916 1.000 0.900 CA 1.368 Z: 13 17.747 1.940 0.632 0.845 1.000 0.833 CB 1.203 15 residues pruned to eliminate duplicates Z: 12 6.122 1.693 0.515 0.363 0.727 0.364 CB 1.146 10 residues pruned to eliminate duplicates Z: 19 15.778 1.985 0.645 0.388 0.889 0.722 CB 1.444 19 residues pruned to eliminate duplicates Z: 54 44.017 2.092 0.999 0.648 0.906 0.755 CB 1.391 53 residues pruned to eliminate duplicates Z: 15 12.107 1.875 0.543 0.584 0.857 0.643 CB 1.204 10 residues pruned to eliminate duplicates Z: 27 48.099 2.083 1.106 0.919 1.000 0.731 CA 1.514 27 residues pruned to eliminate duplicates Z: 51 52.530 2.299 1.012 0.649 0.940 0.680 CB 1.487 51 residues pruned to eliminate duplicates Z: 14 15.458 1.805 0.442 0.843 1.000 0.846 CA 1.226 11 residues pruned to eliminate duplicates Z: 16 9.140 2.038 0.537 0.390 0.667 0.333 CB 1.269 16 residues pruned to eliminate duplicates Z: 29 25.203 2.259 0.813 0.450 0.821 0.429 CB 1.490 29 residues pruned to eliminate duplicates Z: 66 52.967 2.195 1.097 0.570 0.892 0.631 CB 1.495 66 residues pruned to eliminate duplicates Z: 68 49.899 2.207 0.913 0.612 0.896 0.627 CB 1.450 68 residues pruned to eliminate duplicates Z: 68 43.296 2.117 0.905 0.585 0.851 0.552 CB 1.421 68 residues pruned to eliminate duplicates Z: 41 26.634 2.094 0.556 0.582 0.900 0.400 CB 1.327 41 residues pruned to eliminate duplicates Z: 27 27.978 2.091 0.671 0.682 0.846 0.577 CB 1.570 26 residues pruned to eliminate duplicates Z: 17 15.677 1.896 0.863 0.388 0.812 0.688 CB 1.537 17 residues pruned to eliminate duplicates Z: 28 42.457 2.059 0.931 0.936 0.926 0.519 CA 1.545 28 residues pruned to eliminate duplicates Z: 15 7.136 1.926 0.338 0.361 0.714 0.429 CB 1.203 15 residues pruned to eliminate duplicates Z: 27 36.483 2.090 0.779 0.916 1.000 0.808 CB 1.359 27 residues pruned to eliminate duplicates Z: 8 12.223 1.741 0.923 0.716 0.857 0.714 N 1.324 Z: 13 27.230 2.376 0.637 0.804 0.917 0.583 CB 1.691 13 residues pruned to eliminate duplicates Z: 17 11.226 1.849 0.472 0.420 0.875 0.500 CB 1.281 Z: 10 6.574 1.948 0.228 0.439 0.778 0.556 CB 1.254 10 residues pruned to eliminate duplicates Z: 12 17.147 1.866 0.444 0.927 1.000 0.909 CA 1.345 12 residues pruned to eliminate duplicates Z: 15 17.328 2.080 0.742 0.435 0.857 0.500 CB 1.595 15 residues pruned to eliminate duplicates Z: 72 52.367 2.185 0.969 0.583 0.930 0.620 CB 1.435 72 residues pruned to eliminate duplicates Z: 27 41.905 2.127 0.923 0.923 1.000 0.615 CB 1.412 27 residues pruned to eliminate duplicates Z: 13 16.645 2.185 0.753 0.547 0.750 0.500 CA 1.598 13 residues pruned to eliminate duplicates Z: 28 39.113 2.064 0.886 0.928 1.000 0.778 CB 1.354 28 residues pruned to eliminate duplicates Z: 62 49.613 2.166 1.044 0.630 0.852 0.623 CB 1.491 64 residues pruned to eliminate duplicates Z: 15 30.566 2.312 0.726 0.911 0.929 0.571 CB 1.563 15 residues pruned to eliminate duplicates Z: 28 38.672 2.076 0.961 0.910 0.963 0.593 CB 1.346 28 residues pruned to eliminate duplicates Z: 72 53.450 2.155 1.015 0.645 0.887 0.549 CB 1.438 72 residues pruned to eliminate duplicates Z: 26 50.676 2.198 1.055 0.907 1.000 0.640 CA 1.594 26 residues pruned to eliminate duplicates Z: 10 14.096 1.900 0.997 0.696 0.889 0.444 CA 1.164 10 residues pruned to eliminate duplicates Z: 26 50.055 2.186 1.006 0.926 0.960 0.680 CA 1.668 26 residues pruned to eliminate duplicates Z: 6 7.298 1.874 0.855 0.457 0.800 0.800 CB 1.226 6 residues pruned to eliminate duplicates Z: 35 49.971 2.364 0.992 0.783 0.912 0.647 CB 1.556 35 residues pruned to eliminate duplicates Z: 28 35.561 2.035 0.749 0.882 1.000 0.852 CA 1.391 28 residues pruned to eliminate duplicates Z: 69 51.333 2.222 0.999 0.586 0.897 0.588 CB 1.438 69 residues pruned to eliminate duplicates Z: 7 7.729 1.825 0.379 0.476 0.833 0.500 CB 1.542 6 residues pruned to eliminate duplicates Z: 13 19.460 1.784 0.663 0.894 1.000 0.917 CB 1.357 13 residues pruned to eliminate duplicates Z: 9 3.141 1.815 0.357 0.218 0.500 0.500 C 1.255 Z: 15 18.013 1.773 0.521 0.894 1.000 0.929 CB 1.280 15 residues pruned to eliminate duplicates Z: 16 19.554 1.913 0.627 0.812 1.000 0.533 CA 1.236 16 residues pruned to eliminate duplicates Z: 26 41.655 2.155 0.895 0.936 0.960 0.840 CB 1.480 26 residues pruned to eliminate duplicates Z: 26 43.238 2.142 0.926 0.923 1.000 0.720 CB 1.473 26 residues pruned to eliminate duplicates Z: 14 22.507 2.156 0.747 0.845 0.846 0.769 CA 1.456 14 residues pruned to eliminate duplicates Z: 14 26.830 2.260 0.811 0.850 0.846 0.692 CA 1.591 14 residues pruned to eliminate duplicates Z: 37 23.780 2.135 0.685 0.438 0.778 0.472 CB 1.509 37 residues pruned to eliminate duplicates Z: 14 21.606 2.057 0.416 0.900 1.000 0.923 CA 1.469 14 residues pruned to eliminate duplicates Z: 27 45.014 2.131 1.085 0.932 0.962 0.654 CB 1.443 27 residues pruned to eliminate duplicates Z: 25 42.813 2.143 0.888 0.935 0.958 0.625 CA 1.570 25 residues pruned to eliminate duplicates Z: 15 7.699 1.614 0.605 0.527 0.857 0.643 CB 0.902 15 residues pruned to eliminate duplicates Z: 27 44.223 2.153 0.858 0.916 1.000 0.923 CA 1.532 27 residues pruned to eliminate duplicates Z: 17 18.190 1.982 0.945 0.433 0.812 0.625 CB 1.556 17 residues pruned to eliminate duplicates Z: 9 5.242 1.757 0.029 0.484 0.750 0.500 CB 1.389 Z: 27 21.442 2.064 0.668 0.576 0.808 0.308 CB 1.405 27 residues pruned to eliminate duplicates Z: 14 17.214 1.911 0.583 0.835 1.000 0.692 CA 1.182 14 residues pruned to eliminate duplicates Z: 18 18.977 2.101 0.962 0.456 0.824 0.529 CB 1.419 18 residues pruned to eliminate duplicates Z: 14 15.113 1.803 0.497 0.842 0.923 0.923 CA 1.254 14 residues pruned to eliminate duplicates Z: 12 18.605 2.152 0.852 0.662 0.818 0.727 CB 1.480 12 residues pruned to eliminate duplicates Z: 14 11.138 1.793 0.584 0.378 0.923 0.385 CB 1.341 23 residues pruned to eliminate duplicates Z: 20 24.349 2.135 0.948 0.580 0.895 0.526 CB 1.389 20 residues pruned to eliminate duplicates Z: 27 45.015 2.133 1.016 0.925 1.000 0.731 CB 1.441 27 residues pruned to eliminate duplicates Z: 86 71.237 2.241 1.100 0.570 0.929 0.600 CB 1.650 88 residues pruned to eliminate duplicates Z: 11 7.202 1.751 0.429 0.326 0.900 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 26 45.213 2.192 0.940 0.906 1.000 0.840 CA 1.513 26 residues pruned to eliminate duplicates Z: 8 9.592 1.911 0.750 0.687 0.857 0.571 CB 1.066 Z: 22 13.745 1.755 0.762 0.386 0.857 0.524 CB 1.278 22 residues pruned to eliminate duplicates Z: 22 17.847 2.156 0.388 0.490 0.810 0.571 CB 1.623 22 residues pruned to eliminate duplicates Z: 6 2.283 1.649 1.014 0.311 0.600 0.400 CB 0.631 Z: 10 15.151 1.994 0.676 0.805 0.889 0.667 CA 1.303 10 residues pruned to eliminate duplicates Z: 11 12.091 1.852 1.020 0.461 0.800 0.400 CB 1.329 11 residues pruned to eliminate duplicates Z: 12 5.383 1.642 0.555 0.352 0.636 0.455 CB 1.173 12 residues pruned to eliminate duplicates Z: 38 42.711 2.189 1.088 0.680 0.838 0.622 CB 1.554 38 residues pruned to eliminate duplicates Z: 14 19.941 2.003 0.841 0.859 0.846 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 27 52.329 2.192 1.357 0.914 0.962 0.731 CB 1.461 27 residues pruned to eliminate duplicates Z: 48 47.989 2.216 0.971 0.700 0.851 0.681 CB 1.569 48 residues pruned to eliminate duplicates Z: 12 13.672 2.145 0.413 0.632 0.909 0.455 CB 1.321 12 residues pruned to eliminate duplicates Z: 9 5.112 1.729 0.072 0.486 0.875 0.625 CB 1.131 6 residues pruned to eliminate duplicates Z: 7 13.080 1.988 0.841 0.606 0.833 0.833 CB 1.583 7 residues pruned to eliminate duplicates Z: 7 13.431 1.838 1.005 0.797 1.000 0.833 CB 1.147 7 residues pruned to eliminate duplicates Z: 15 16.108 1.786 0.480 0.862 0.929 0.571 CA 1.288 15 residues pruned to eliminate duplicates Z: 26 57.312 2.222 1.330 0.918 1.000 0.800 CB 1.561 26 residues pruned to eliminate duplicates 7 1.790 1.788 -0.388 0.328 0.833 0.500 CB 0.968 ? Z: 13 9.279 1.879 0.679 0.486 0.750 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 34 26.686 2.096 0.470 0.593 0.879 0.576 CB 1.570 48 residues pruned to eliminate duplicates Z: 26 45.391 2.144 0.991 0.917 1.000 0.840 CA 1.501 26 residues pruned to eliminate duplicates Z: 24 14.066 1.786 0.512 0.442 0.826 0.478 CB 1.396 24 residues pruned to eliminate duplicates Z: 9 3.699 1.689 0.745 0.404 0.750 0.375 CB 0.654 6 residues pruned to eliminate duplicates Z: 14 36.303 2.324 0.949 0.920 1.000 0.692 CB 1.566 14 residues pruned to eliminate duplicates Z: 13 13.011 1.722 1.030 0.532 0.833 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 27 45.492 2.180 1.035 0.890 0.962 0.731 CA 1.505 27 residues pruned to eliminate duplicates Z: 65 46.582 2.183 0.944 0.631 0.844 0.672 CB 1.438 65 residues pruned to eliminate duplicates Z: 14 22.285 1.967 0.672 0.895 0.923 0.385 CB 1.459 14 residues pruned to eliminate duplicates Z: 15 20.789 1.906 0.679 0.802 1.000 0.571 CB 1.333 15 residues pruned to eliminate duplicates Z: 34 28.272 2.166 0.710 0.538 0.818 0.485 CA 1.563 34 residues pruned to eliminate duplicates Z: 12 20.507 1.938 0.695 0.577 1.000 0.636 CB 1.749 12 residues pruned to eliminate duplicates Z: 14 17.825 1.775 0.518 0.934 0.923 0.846 CA 1.386 14 residues pruned to eliminate duplicates Z: 8 3.881 1.767 -0.072 0.330 0.857 0.286 CB 1.257 7 residues pruned to eliminate duplicates Z: 58 59.732 2.267 1.159 0.599 0.912 0.737 CB 1.612 58 residues pruned to eliminate duplicates Z: 16 13.089 1.639 0.279 0.844 1.000 0.733 CA 1.200 Z: 15 20.778 1.995 0.637 0.872 0.929 0.357 CA 1.334 15 residues pruned to eliminate duplicates Z: 9 7.675 1.596 0.322 0.625 1.000 0.500 CB 1.143 8 residues pruned to eliminate duplicates Z: 20 27.501 2.124 1.167 0.435 1.000 0.684 CB 1.466 20 residues pruned to eliminate duplicates Z: 12 6.681 1.570 0.719 0.491 0.818 0.545 CB 0.921 Z: 27 41.388 2.116 1.018 0.929 0.962 0.577 CB 1.384 27 residues pruned to eliminate duplicates Z: 10 7.668 1.902 0.230 0.700 0.889 0.778 CB 1.024 10 residues pruned to eliminate duplicates Z: 9 11.856 2.117 0.758 0.668 0.750 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 54 55.200 2.179 1.025 0.693 0.925 0.736 CB 1.558 54 residues pruned to eliminate duplicates Z: 13 13.134 1.717 0.698 0.656 0.917 0.750 CB 1.226 11 residues pruned to eliminate duplicates Z: 6 9.013 1.974 0.938 0.680 0.800 0.800 N 1.116 Z: 76 59.825 2.218 1.134 0.603 0.880 0.627 CB 1.503 76 residues pruned to eliminate duplicates Z: 6 8.764 1.881 1.121 0.497 0.800 0.600 CA 1.232 6 residues pruned to eliminate duplicates Z: 16 17.727 1.858 0.570 0.813 1.000 0.933 CA 1.195 16 residues pruned to eliminate duplicates Z: 16 17.875 1.990 0.956 0.498 0.867 0.733 CB 1.371 16 residues pruned to eliminate duplicates Z: 9 10.761 1.912 1.008 0.386 0.875 0.375 CB 1.279 9 residues pruned to eliminate duplicates Z: 15 15.724 1.749 0.394 0.864 1.000 0.857 CA 1.264 16 residues pruned to eliminate duplicates Z: 16 19.421 1.812 0.649 0.914 0.867 0.333 CB 1.370 15 residues pruned to eliminate duplicates Z: 71 50.227 2.190 0.973 0.591 0.886 0.671 CB 1.438 71 residues pruned to eliminate duplicates Z: 14 16.377 2.201 0.612 0.481 0.923 0.462 CB 1.414 14 residues pruned to eliminate duplicates Z: 90 67.611 2.248 1.073 0.595 0.888 0.607 CB 1.583 90 residues pruned to eliminate duplicates Z: 7 15.595 2.032 1.269 0.695 1.000 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 13 14.153 1.811 0.399 0.887 0.917 0.667 CA 1.267 13 residues pruned to eliminate duplicates Z: 28 43.749 2.120 1.052 0.894 0.926 0.778 CB 1.499 28 residues pruned to eliminate duplicates Z: 27 46.363 2.141 1.068 0.917 1.000 0.846 CB 1.450 27 residues pruned to eliminate duplicates Z: 8 4.578 1.628 0.392 0.208 0.857 0.429 CB 1.258 8 residues pruned to eliminate duplicates Z: 27 46.035 2.102 1.068 0.935 0.962 0.731 CB 1.505 27 residues pruned to eliminate duplicates Z: 15 13.207 1.927 0.642 0.604 0.857 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 7 9.620 1.876 1.395 0.720 1.000 0.833 CB 0.716 7 residues pruned to eliminate duplicates Z: 27 41.329 2.085 1.052 0.900 1.000 0.577 CB 1.353 27 residues pruned to eliminate duplicates Z: 8 8.404 1.834 0.809 0.643 0.857 0.857 N 0.977 6 residues pruned to eliminate duplicates Z: 74 36.779 2.015 0.697 0.545 0.890 0.630 CB 1.353 74 residues pruned to eliminate duplicates Z: 14 31.880 2.413 0.875 0.889 0.846 0.692 CB 1.662 14 residues pruned to eliminate duplicates Z: 20 25.509 2.080 0.713 0.720 0.895 0.579 CA 1.504 20 residues pruned to eliminate duplicates Z: 33 30.290 2.091 0.605 0.586 0.906 0.594 CB 1.621 48 residues pruned to eliminate duplicates Z: 25 51.444 2.287 1.177 0.901 1.000 0.292 CB 1.505 25 residues pruned to eliminate duplicates Z: 24 36.505 2.210 0.822 0.895 0.957 0.870 CA 1.416 24 residues pruned to eliminate duplicates Z: 26 48.793 2.169 1.126 0.951 1.000 0.600 CB 1.459 26 residues pruned to eliminate duplicates Z: 15 19.332 1.954 0.504 0.813 1.000 0.714 CA 1.339 15 residues pruned to eliminate duplicates Z: 10 5.480 1.733 0.037 0.499 0.889 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 15 11.823 1.980 0.839 0.412 0.786 0.500 CB 1.211 15 residues pruned to eliminate duplicates Z: 15 15.825 1.740 0.463 0.893 0.929 0.500 CA 1.284 Z: 15 14.174 1.866 0.757 0.554 0.857 0.571 CB 1.280 15 residues pruned to eliminate duplicates 8 1.768 1.467 0.600 0.198 0.571 0.286 CB 0.714 ? Z: 11 7.267 1.745 0.527 0.490 0.800 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 8 5.674 1.960 -0.061 0.694 0.857 0.714 CB 1.139 Z: 26 44.860 2.165 0.993 0.908 1.000 0.760 CB 1.476 26 residues pruned to eliminate duplicates Z: 13 9.030 1.704 0.402 0.603 0.750 0.667 CB 1.319 Z: 6 2.999 1.790 0.665 0.286 0.600 0.400 CB 0.955 6 residues pruned to eliminate duplicates Z: 9 14.253 2.325 0.385 0.581 1.000 0.500 CB 1.449 9 residues pruned to eliminate duplicates Z: 15 19.890 1.985 0.510 0.842 1.000 0.643 CA 1.322 15 residues pruned to eliminate duplicates Z: 26 44.513 2.149 1.070 0.923 1.000 0.760 CB 1.406 26 residues pruned to eliminate duplicates Z: 22 24.246 2.057 0.505 0.691 0.952 0.619 CB 1.507 12 residues pruned to eliminate duplicates Z: 14 19.167 1.968 0.773 0.582 0.923 0.846 CB 1.526 14 residues pruned to eliminate duplicates Z: 12 6.607 1.761 0.019 0.566 0.818 0.364 CB 1.273 Z: 16 20.836 1.929 0.813 0.846 0.933 0.733 CA 1.224 16 residues pruned to eliminate duplicates Z: 35 29.569 2.186 0.653 0.599 0.824 0.500 CB 1.550 35 residues pruned to eliminate duplicates Z: 25 42.973 2.158 0.794 0.927 1.000 0.833 CA 1.587 25 residues pruned to eliminate duplicates Z: 7 15.413 1.972 0.800 0.698 1.000 0.833 N 1.480 Z: 11 6.790 1.665 0.800 0.207 0.800 0.300 CB 1.266 11 residues pruned to eliminate duplicates Z: 55 46.509 2.103 0.979 0.647 0.907 0.574 CB 1.461 55 residues pruned to eliminate duplicates Z: 16 15.293 2.094 0.688 0.474 0.800 0.600 CB 1.433 16 residues pruned to eliminate duplicates Z: 71 65.424 2.215 1.207 0.576 0.914 0.657 CB 1.626 71 residues pruned to eliminate duplicates Z: 68 60.414 2.260 1.104 0.616 0.896 0.672 CB 1.554 68 residues pruned to eliminate duplicates Z: 44 48.411 2.176 1.012 0.748 0.884 0.791 CB 1.529 44 residues pruned to eliminate duplicates Z: 17 11.825 1.710 0.457 0.514 0.875 0.562 CB 1.338 16 residues pruned to eliminate duplicates 6 1.754 1.623 0.100 0.357 0.800 0.600 CB 0.641 ? Z: 12 7.893 1.808 0.514 0.537 0.818 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 35 37.194 2.255 1.124 0.456 0.882 0.618 CB 1.579 36 residues pruned to eliminate duplicates Z: 55 41.624 2.089 0.913 0.636 0.926 0.648 CB 1.348 55 residues pruned to eliminate duplicates Z: 49 55.151 2.260 1.113 0.672 0.938 0.646 CB 1.517 49 residues pruned to eliminate duplicates Z: 9 11.193 1.980 0.623 0.496 0.750 0.625 CB 1.648 9 residues pruned to eliminate duplicates Z: 7 4.543 1.967 -0.316 0.669 1.000 0.667 CB 1.180 Z: 26 55.655 2.310 1.092 0.882 1.000 0.480 CB 1.666 26 residues pruned to eliminate duplicates Z: 26 44.737 2.127 1.265 0.922 0.960 0.720 CB 1.360 26 residues pruned to eliminate duplicates Z: 15 20.720 1.965 0.660 0.840 0.929 0.357 CA 1.364 15 residues pruned to eliminate duplicates Z: 15 21.081 1.996 0.668 0.822 1.000 0.786 CA 1.280 15 residues pruned to eliminate duplicates Z: 7 3.151 1.580 -0.008 0.583 0.833 0.667 CB 0.910 Z: 61 40.777 2.096 0.778 0.562 0.950 0.600 CB 1.400 61 residues pruned to eliminate duplicates Z: 6 3.848 1.919 -0.325 0.613 0.800 0.600 CB 1.492 6 residues pruned to eliminate duplicates Z: 13 13.826 2.119 0.718 0.497 0.833 0.750 CB 1.319 13 residues pruned to eliminate duplicates Z: 38 21.312 1.966 0.497 0.562 0.838 0.568 CB 1.338 38 residues pruned to eliminate duplicates Z: 27 27.182 2.062 0.742 0.628 0.923 0.577 CB 1.425 28 residues pruned to eliminate duplicates Z: 26 46.229 2.144 1.177 0.915 1.000 0.760 CB 1.400 26 residues pruned to eliminate duplicates Z: 32 28.026 2.106 0.471 0.638 0.903 0.645 CB 1.581 57 residues pruned to eliminate duplicates Z: 16 14.320 1.656 0.541 0.846 0.933 0.667 CA 1.153 Z: 27 44.335 2.118 1.091 0.926 1.000 0.769 CB 1.377 27 residues pruned to eliminate duplicates Z: 12 19.565 1.966 0.728 0.635 0.909 0.727 CB 1.684 12 residues pruned to eliminate duplicates Z: 16 18.975 2.374 0.447 0.551 0.800 0.600 CA 1.696 16 residues pruned to eliminate duplicates 6 1.362 1.540 -0.282 0.631 0.800 0.600 CB 0.608 ? Z: 27 43.245 2.125 0.965 0.916 1.000 0.846 CB 1.435 27 residues pruned to eliminate duplicates Z: 20 24.173 2.194 0.760 0.533 0.842 0.632 CB 1.650 20 residues pruned to eliminate duplicates Z: 8 8.939 1.560 0.947 0.468 0.857 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 8 6.908 1.794 0.834 0.526 0.714 0.571 CB 1.083 8 residues pruned to eliminate duplicates Z: 16 22.635 2.328 0.575 0.721 0.867 0.733 CB 1.506 16 residues pruned to eliminate duplicates Z: 26 56.700 2.239 1.330 0.932 0.960 0.840 CB 1.581 26 residues pruned to eliminate duplicates Z: 15 8.255 1.659 0.530 0.575 0.786 0.571 CB 1.029 6 residues pruned to eliminate duplicates Z: 22 35.213 2.430 0.908 0.615 0.952 0.762 CB 1.561 22 residues pruned to eliminate duplicates Z: 47 47.350 2.189 0.952 0.680 0.935 0.696 CB 1.482 47 residues pruned to eliminate duplicates Z: 13 5.254 1.772 0.403 0.287 0.583 0.500 N 1.329 Z: 28 44.587 2.077 1.016 0.909 0.963 0.630 CB 1.511 28 residues pruned to eliminate duplicates Z: 8 6.415 1.659 0.196 0.610 0.857 0.571 CB 1.284 5 residues pruned to eliminate duplicates Z: 12 10.543 1.770 0.580 0.620 0.818 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 17 8.329 1.779 0.333 0.503 0.750 0.375 CB 1.167 17 residues pruned to eliminate duplicates Z: 70 60.550 2.233 1.161 0.617 0.884 0.638 CB 1.531 70 residues pruned to eliminate duplicates Z: 36 56.013 2.354 1.120 0.773 0.971 0.686 CB 1.534 36 residues pruned to eliminate duplicates Z: 48 36.835 2.122 0.760 0.612 0.872 0.511 CB 1.483 48 residues pruned to eliminate duplicates Z: 8 21.366 1.926 1.207 0.837 1.000 0.857 CA 1.422 9 residues pruned to eliminate duplicates Z: 7 2.872 1.497 -0.057 0.437 0.833 0.667 N 1.064 6 residues pruned to eliminate duplicates Z: 6 3.045 1.483 0.012 0.355 1.000 0.400 N 1.061 Z: 21 32.601 2.230 0.880 0.819 0.850 0.600 CB 1.551 21 residues pruned to eliminate duplicates Z: 7 4.205 1.652 -0.154 0.544 1.000 0.667 CB 1.177 Z: 26 52.426 2.327 0.997 0.890 1.000 0.720 CA 1.623 26 residues pruned to eliminate duplicates Z: 27 38.919 2.137 0.856 0.905 0.962 0.846 CA 1.424 27 residues pruned to eliminate duplicates 6 1.509 1.584 0.822 0.408 0.600 0.400 CB 0.429 ? Z: 8 4.834 1.717 -0.088 0.736 0.857 0.857 CB 1.103 Z: 13 20.581 1.977 0.783 0.831 1.000 0.500 CB 1.266 13 residues pruned to eliminate duplicates Z: 17 15.962 1.864 0.750 0.774 0.875 0.375 CA 1.097 17 residues pruned to eliminate duplicates Z: 27 49.201 2.256 1.105 0.872 1.000 0.731 CA 1.481 27 residues pruned to eliminate duplicates Z: 10 11.975 1.958 0.538 0.613 1.000 0.556 N 1.191 Z: 6 3.585 1.501 0.502 0.447 0.800 0.400 CA 0.939 Z: 26 44.825 2.136 1.141 0.906 1.000 0.680 CB 1.394 26 residues pruned to eliminate duplicates Z: 13 14.169 1.893 0.587 0.740 0.917 0.833 CA 1.198 13 residues pruned to eliminate duplicates Z: 24 52.991 2.255 1.227 0.876 1.000 0.478 CA 1.599 24 residues pruned to eliminate duplicates Z: 11 9.807 1.716 0.419 0.704 0.900 0.800 CB 1.175 11 residues pruned to eliminate duplicates Z: 36 35.090 2.028 0.939 0.701 0.914 0.800 CB 1.373 36 residues pruned to eliminate duplicates Z: 24 25.471 2.028 0.804 0.568 0.826 0.652 CB 1.645 24 residues pruned to eliminate duplicates Z: 12 12.997 1.811 0.862 0.430 0.909 0.545 C 1.374 12 residues pruned to eliminate duplicates Z: 16 11.090 1.942 0.345 0.450 0.867 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 31 24.209 2.047 1.082 0.406 0.733 0.500 CA 1.561 31 residues pruned to eliminate duplicates Z: 27 47.022 2.172 1.174 0.864 0.962 0.538 CB 1.488 27 residues pruned to eliminate duplicates Z: 6 5.264 1.765 0.008 0.673 1.000 0.600 CB 1.129 Z: 27 26.979 2.073 1.160 0.466 0.808 0.731 CB 1.514 27 residues pruned to eliminate duplicates Z: 26 56.682 2.340 1.127 0.899 1.000 0.600 CA 1.628 26 residues pruned to eliminate duplicates Z: 26 18.523 1.935 0.523 0.638 0.840 0.560 CB 1.315 26 residues pruned to eliminate duplicates Z: 9 5.459 1.680 0.060 0.397 0.875 0.625 O 1.381 9 residues pruned to eliminate duplicates Z: 25 47.598 2.203 1.125 0.927 1.000 0.708 CB 1.455 25 residues pruned to eliminate duplicates Z: 13 4.805 1.565 0.267 0.428 0.583 0.417 CB 1.292 9 residues pruned to eliminate duplicates Z: 11 14.422 1.916 1.155 0.543 0.800 0.600 CA 1.323 11 residues pruned to eliminate duplicates Z: 61 65.121 2.284 1.117 0.653 0.933 0.667 CB 1.616 61 residues pruned to eliminate duplicates Z: 17 14.437 1.822 0.485 0.763 1.000 0.688 CA 1.056 17 residues pruned to eliminate duplicates Z: 9 4.067 1.679 -0.177 0.705 0.875 0.625 CB 0.987 Z: 15 19.765 1.930 0.534 0.835 1.000 0.857 CA 1.336 15 residues pruned to eliminate duplicates Z: 29 46.422 1.993 1.047 0.920 1.000 0.714 CB 1.514 29 residues pruned to eliminate duplicates Z: 10 9.922 1.757 1.248 0.641 0.778 0.778 CB 0.944 Z: 8 5.628 1.522 1.092 0.353 0.714 0.286 CA 1.096 Z: 28 33.606 2.032 0.632 0.902 1.000 0.926 CB 1.391 28 residues pruned to eliminate duplicates Z: 27 42.694 2.128 0.970 0.928 1.000 0.808 CA 1.398 27 residues pruned to eliminate duplicates Z: 7 2.226 1.512 0.574 0.304 0.500 0.167 C 0.950 Z: 48 56.084 2.377 1.205 0.587 0.915 0.723 CB 1.570 48 residues pruned to eliminate duplicates 7 1.800 1.531 0.439 0.246 0.500 0.500 C 0.895 ? Z: 9 3.685 1.825 0.296 0.302 0.750 0.375 CB 0.916 Z: 7 11.144 1.857 1.039 0.578 1.000 0.833 CA 1.114 7 residues pruned to eliminate duplicates Z: 14 17.611 1.811 0.534 0.890 0.923 0.615 CA 1.371 15 residues pruned to eliminate duplicates Z: 7 3.731 1.766 -0.314 0.694 1.000 1.000 CB 1.053 7 residues pruned to eliminate duplicates Z: 41 40.487 2.237 0.982 0.541 0.950 0.475 CB 1.459 41 residues pruned to eliminate duplicates Z: 15 24.894 2.074 0.653 0.900 1.000 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 21 27.301 2.157 0.740 0.653 0.900 0.700 CB 1.567 21 residues pruned to eliminate duplicates Z: 21 24.925 2.168 1.008 0.432 0.950 0.600 CB 1.447 21 residues pruned to eliminate duplicates Z: 6 2.257 1.911 -0.102 0.448 0.800 0.600 CB 0.775 6 residues pruned to eliminate duplicates Z: 52 55.021 2.284 1.153 0.640 0.902 0.667 CB 1.524 52 residues pruned to eliminate duplicates Z: 7 14.130 1.985 0.725 0.850 0.833 0.833 CB 1.498 7 residues pruned to eliminate duplicates Z: 16 18.954 1.880 0.542 0.824 0.933 0.667 CA 1.366 16 residues pruned to eliminate duplicates Z: 27 42.115 2.029 0.987 0.885 1.000 0.731 CA 1.479 27 residues pruned to eliminate duplicates Z: 18 11.789 1.869 0.746 0.364 0.765 0.529 CB 1.326 18 residues pruned to eliminate duplicates Z: 15 4.498 1.688 0.273 0.270 0.714 0.357 CB 1.018 15 residues pruned to eliminate duplicates Z: 11 19.017 2.049 0.883 0.720 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 27 48.271 2.134 1.281 0.934 0.962 0.423 CB 1.410 27 residues pruned to eliminate duplicates Z: 7 7.675 1.532 0.401 0.779 1.000 0.833 CA 1.142 7 residues pruned to eliminate duplicates Z: 18 17.725 2.066 0.427 0.529 0.882 0.529 CB 1.606 18 residues pruned to eliminate duplicates Z: 30 17.045 1.945 0.911 0.448 0.793 0.552 CB 1.132 30 residues pruned to eliminate duplicates Z: 13 13.527 1.816 0.362 0.852 0.917 0.750 CA 1.273 13 residues pruned to eliminate duplicates Z: 15 11.346 1.926 0.251 0.544 0.929 0.571 CB 1.298 16 residues pruned to eliminate duplicates Z: 25 51.040 2.195 1.145 0.938 0.958 0.625 CB 1.606 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 68 59.337 2.211 1.128 0.611 0.881 0.582 CB 1.574 68 residues pruned to eliminate duplicates Z: 49 49.109 2.230 1.093 0.625 0.896 0.646 CB 1.507 49 residues pruned to eliminate duplicates Z: 58 65.969 2.281 1.345 0.627 0.947 0.614 CB 1.530 58 residues pruned to eliminate duplicates Z: 38 61.284 2.314 1.295 0.756 0.973 0.757 CB 1.552 38 residues pruned to eliminate duplicates Z: 58 70.949 2.315 1.300 0.670 0.930 0.737 CB 1.622 59 residues pruned to eliminate duplicates Z: 58 62.760 2.276 1.193 0.635 0.912 0.667 CB 1.610 58 residues pruned to eliminate duplicates Z: 74 69.693 2.240 1.233 0.623 0.932 0.575 CB 1.559 74 residues pruned to eliminate duplicates Z: 71 70.493 2.295 1.191 0.614 0.929 0.614 CB 1.619 71 residues pruned to eliminate duplicates Z: 58 68.585 2.281 1.260 0.681 0.930 0.632 CB 1.605 58 residues pruned to eliminate duplicates Z: 58 72.515 2.289 1.372 0.649 0.930 0.579 CB 1.655 58 residues pruned to eliminate duplicates Z: 63 56.903 2.199 1.149 0.612 0.887 0.532 CB 1.551 63 residues pruned to eliminate duplicates Z: 36 63.954 2.306 1.390 0.741 1.000 0.600 CB 1.581 36 residues pruned to eliminate duplicates Z: 65 58.786 2.247 1.061 0.601 0.922 0.484 CB 1.563 65 residues pruned to eliminate duplicates Z: 65 60.065 2.232 1.258 0.609 0.891 0.688 CB 1.508 65 residues pruned to eliminate duplicates Z: 61 68.082 2.297 1.151 0.634 0.933 0.617 CB 1.681 61 residues pruned to eliminate duplicates Z: 68 69.441 2.297 1.276 0.623 0.910 0.627 CB 1.587 68 residues pruned to eliminate duplicates Z: 73 68.487 2.264 1.167 0.614 0.917 0.569 CB 1.611 73 residues pruned to eliminate duplicates Z: 72 66.466 2.271 1.183 0.618 0.901 0.535 CB 1.579 72 residues pruned to eliminate duplicates Z: 69 65.734 2.263 1.109 0.589 0.912 0.588 CB 1.681 69 residues pruned to eliminate duplicates Z: 82 66.727 2.219 1.150 0.588 0.901 0.605 CB 1.584 82 residues pruned to eliminate duplicates Z: 60 57.944 2.273 1.151 0.610 0.881 0.678 CB 1.577 60 residues pruned to eliminate duplicates Z: 79 64.865 2.249 1.126 0.599 0.897 0.654 CB 1.557 79 residues pruned to eliminate duplicates Z: 58 63.774 2.271 1.174 0.636 0.912 0.632 CB 1.651 58 residues pruned to eliminate duplicates Z: 57 47.958 2.214 1.086 0.583 0.857 0.536 CB 1.494 57 residues pruned to eliminate duplicates Z: 84 66.752 2.239 1.067 0.585 0.916 0.639 CB 1.594 84 residues pruned to eliminate duplicates Z: 18 8.644 1.947 0.432 0.290 0.824 0.353 CB 1.157 7 residues pruned to eliminate duplicates Z: 59 57.264 2.205 1.051 0.631 0.931 0.621 CB 1.579 59 residues pruned to eliminate duplicates Z: 15 13.801 1.997 0.622 0.395 0.857 0.429 CB 1.484 15 residues pruned to eliminate duplicates Z: 27 21.815 2.169 0.651 0.458 0.885 0.538 CB 1.410 27 residues pruned to eliminate duplicates Z: 26 23.992 2.160 0.911 0.394 0.880 0.600 CA 1.478 37 residues pruned to eliminate duplicates Z: 78 68.078 2.284 0.993 0.605 0.961 0.675 CB 1.605 78 residues pruned to eliminate duplicates Z: 27 22.816 2.163 0.765 0.425 0.885 0.538 CB 1.432 27 residues pruned to eliminate duplicates Z: 25 22.458 2.171 0.912 0.416 0.875 0.583 CB 1.378 25 residues pruned to eliminate duplicates Z: 23 26.039 2.203 1.045 0.383 0.955 0.682 CB 1.463 23 residues pruned to eliminate duplicates Z: 21 21.940 2.122 0.938 0.455 0.900 0.500 CB 1.389 21 residues pruned to eliminate duplicates Z: 60 73.067 2.293 1.219 0.672 0.983 0.678 CB 1.623 60 residues pruned to eliminate duplicates Z: 27 26.564 2.218 0.897 0.446 0.885 0.577 CB 1.480 27 residues pruned to eliminate duplicates Z: 72 65.493 2.245 1.173 0.610 0.901 0.577 CB 1.591 72 residues pruned to eliminate duplicates Z: 74 67.935 2.285 1.166 0.614 0.890 0.616 CB 1.619 74 residues pruned to eliminate duplicates Z: 38 31.803 2.185 0.806 0.499 0.892 0.676 CB 1.487 38 residues pruned to eliminate duplicates Z: 23 30.950 2.218 1.112 0.494 0.909 0.727 CA 1.559 23 residues pruned to eliminate duplicates Z: 26 25.069 2.176 0.951 0.426 0.880 0.600 CB 1.450 26 residues pruned to eliminate duplicates Z: 25 28.371 2.192 0.946 0.447 0.958 0.667 CB 1.495 25 residues pruned to eliminate duplicates Z: 31 21.160 2.050 1.030 0.396 0.833 0.567 CB 1.243 31 residues pruned to eliminate duplicates Z: 20 21.642 2.129 0.904 0.457 0.895 0.632 CB 1.431 20 residues pruned to eliminate duplicates Z: 22 19.975 2.148 0.950 0.422 0.810 0.571 CB 1.394 22 residues pruned to eliminate duplicates Z: 11 8.841 1.989 0.768 0.243 0.900 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 65 61.167 2.221 1.106 0.607 0.906 0.672 CB 1.629 65 residues pruned to eliminate duplicates Z: 44 56.103 2.275 1.156 0.696 0.907 0.698 CB 1.608 44 residues pruned to eliminate duplicates Z: 71 62.932 2.262 1.103 0.600 0.886 0.671 CB 1.623 71 residues pruned to eliminate duplicates Z: 58 69.658 2.308 1.206 0.648 0.965 0.649 CB 1.636 58 residues pruned to eliminate duplicates Z: 61 62.818 2.262 1.147 0.623 0.917 0.667 CB 1.622 61 residues pruned to eliminate duplicates Z: 73 69.606 2.295 1.263 0.584 0.903 0.639 CB 1.614 73 residues pruned to eliminate duplicates Z: 56 59.098 2.243 1.140 0.614 0.945 0.618 CB 1.576 56 residues pruned to eliminate duplicates Z: 70 70.035 2.298 1.228 0.617 0.899 0.667 CB 1.640 70 residues pruned to eliminate duplicates Z: 71 64.664 2.258 1.175 0.604 0.886 0.600 CB 1.610 71 residues pruned to eliminate duplicates Z: 70 71.828 2.305 1.165 0.625 0.928 0.609 CB 1.660 70 residues pruned to eliminate duplicates Z: 71 59.777 2.223 1.104 0.577 0.900 0.614 CB 1.576 71 residues pruned to eliminate duplicates Z: 47 62.799 2.297 1.281 0.712 0.891 0.630 CB 1.636 47 residues pruned to eliminate duplicates Z: 64 60.177 2.244 1.164 0.600 0.921 0.635 CB 1.542 64 residues pruned to eliminate duplicates Z: 73 63.948 2.282 1.197 0.564 0.889 0.639 CB 1.590 73 residues pruned to eliminate duplicates Z: 72 71.341 2.287 1.280 0.620 0.930 0.620 CB 1.560 72 residues pruned to eliminate duplicates Z: 82 62.625 2.221 1.093 0.576 0.901 0.654 CB 1.543 82 residues pruned to eliminate duplicates Z: 67 70.937 2.276 1.228 0.626 0.924 0.667 CB 1.654 67 residues pruned to eliminate duplicates Z: 54 62.602 2.280 1.243 0.618 0.925 0.623 CB 1.626 54 residues pruned to eliminate duplicates Z: 68 54.272 2.182 1.018 0.568 0.896 0.627 CB 1.574 68 residues pruned to eliminate duplicates Z: 82 67.867 2.217 1.207 0.628 0.877 0.543 CB 1.560 82 residues pruned to eliminate duplicates Z: 67 69.631 2.290 1.208 0.628 0.924 0.712 CB 1.626 67 residues pruned to eliminate duplicates Z: 9 7.261 1.915 0.393 0.364 0.750 0.500 N 1.486 9 residues pruned to eliminate duplicates Z: 68 56.426 2.220 1.099 0.568 0.851 0.657 CB 1.629 68 residues pruned to eliminate duplicates Z: 57 60.619 2.269 1.163 0.615 0.929 0.696 CB 1.594 57 residues pruned to eliminate duplicates Z: 80 58.259 2.223 1.073 0.553 0.873 0.582 CB 1.547 80 residues pruned to eliminate duplicates Z: 58 54.174 2.227 1.156 0.571 0.877 0.649 CB 1.591 58 residues pruned to eliminate duplicates Z: 7 7.204 2.168 -0.107 0.519 0.833 0.500 C 1.788 9 residues pruned to eliminate duplicates Z: 6 2.315 1.444 0.282 0.100 0.800 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 23 16.105 1.890 0.685 0.373 0.909 0.455 CB 1.358 23 residues pruned to eliminate duplicates Z: 6 3.280 1.500 0.627 0.369 0.800 0.000 CB 0.865 6 residues pruned to eliminate duplicates Z: 22 16.810 1.972 0.823 0.417 0.857 0.429 CB 1.298 22 residues pruned to eliminate duplicates Z: 74 52.379 2.155 0.975 0.572 0.918 0.603 CB 1.464 74 residues pruned to eliminate duplicates Z: 19 17.122 1.974 0.897 0.414 0.889 0.667 CB 1.327 19 residues pruned to eliminate duplicates Z: 20 15.823 2.022 0.650 0.433 0.842 0.526 CB 1.385 20 residues pruned to eliminate duplicates Z: 18 13.902 1.931 0.553 0.382 0.882 0.588 CB 1.444 18 residues pruned to eliminate duplicates Z: 24 16.767 2.137 0.839 0.378 0.783 0.478 CB 1.295 24 residues pruned to eliminate duplicates Z: 19 19.742 2.076 0.767 0.421 0.944 0.667 CB 1.459 19 residues pruned to eliminate duplicates Z: 20 16.342 1.978 0.628 0.391 0.947 0.632 CB 1.379 20 residues pruned to eliminate duplicates Z: 72 56.057 2.201 0.984 0.603 0.944 0.676 CB 1.463 74 residues pruned to eliminate duplicates Z: 6 3.175 1.707 0.062 0.294 1.000 0.400 CB 0.987 6 residues pruned to eliminate duplicates Z: 69 49.257 2.197 0.903 0.583 0.912 0.588 CB 1.448 69 residues pruned to eliminate duplicates Z: 50 50.313 2.285 0.808 0.653 0.939 0.735 CB 1.607 50 residues pruned to eliminate duplicates Z: 51 52.883 2.257 1.063 0.647 0.900 0.500 CB 1.556 51 residues pruned to eliminate duplicates Z: 62 47.108 2.229 0.913 0.610 0.902 0.623 CB 1.414 62 residues pruned to eliminate duplicates Z: 51 55.575 2.304 1.134 0.666 0.900 0.740 CB 1.523 51 residues pruned to eliminate duplicates Z: 51 53.117 2.325 0.963 0.654 0.920 0.700 CB 1.551 51 residues pruned to eliminate duplicates Z: 51 56.570 2.300 1.034 0.649 0.940 0.620 CB 1.584 51 residues pruned to eliminate duplicates Z: 53 52.840 2.292 1.043 0.625 0.904 0.712 CB 1.540 53 residues pruned to eliminate duplicates Z: 57 51.849 2.276 0.920 0.634 0.911 0.679 CB 1.535 57 residues pruned to eliminate duplicates Z: 53 52.150 2.267 0.970 0.629 0.942 0.635 CB 1.522 53 residues pruned to eliminate duplicates Z: 51 55.513 2.313 1.037 0.653 0.920 0.660 CB 1.570 51 residues pruned to eliminate duplicates Z: 33 60.273 2.402 1.247 0.741 0.969 0.656 CB 1.642 33 residues pruned to eliminate duplicates Z: 68 47.486 2.241 0.872 0.576 0.851 0.657 CB 1.511 68 residues pruned to eliminate duplicates Z: 51 47.635 2.205 1.013 0.671 0.880 0.680 CB 1.473 51 residues pruned to eliminate duplicates Z: 50 54.727 2.261 0.952 0.641 0.980 0.694 CB 1.585 50 residues pruned to eliminate duplicates Z: 52 53.609 2.255 1.086 0.641 0.922 0.667 CB 1.517 52 residues pruned to eliminate duplicates Z: 54 51.996 2.257 1.016 0.628 0.925 0.585 CB 1.505 54 residues pruned to eliminate duplicates Z: 53 49.724 2.285 1.096 0.614 0.885 0.692 CB 1.460 53 residues pruned to eliminate duplicates Z: 70 53.668 2.212 1.033 0.584 0.913 0.551 CB 1.452 70 residues pruned to eliminate duplicates Z: 34 60.124 2.391 1.115 0.765 1.000 0.727 CB 1.637 34 residues pruned to eliminate duplicates Z: 51 56.668 2.313 1.077 0.649 0.940 0.580 CB 1.544 51 residues pruned to eliminate duplicates Z: 54 50.304 2.250 1.013 0.635 0.925 0.623 CB 1.453 54 residues pruned to eliminate duplicates Z: 55 52.669 2.255 1.044 0.635 0.926 0.667 CB 1.480 55 residues pruned to eliminate duplicates Z: 52 52.519 2.269 1.150 0.640 0.922 0.490 CB 1.434 52 residues pruned to eliminate duplicates Z: 71 53.250 2.221 1.019 0.589 0.914 0.671 CB 1.426 72 residues pruned to eliminate duplicates Z: 27 58.270 2.278 1.253 0.864 1.000 0.538 CA 1.632 27 residues pruned to eliminate duplicates Z: 51 53.620 2.296 1.014 0.657 0.920 0.620 CB 1.540 51 residues pruned to eliminate duplicates Z: 56 49.268 2.249 0.866 0.631 0.927 0.600 CB 1.509 56 residues pruned to eliminate duplicates Z: 54 51.358 2.232 1.054 0.600 0.925 0.566 CB 1.513 54 residues pruned to eliminate duplicates Z: 53 51.302 2.257 1.130 0.614 0.904 0.577 CB 1.469 53 residues pruned to eliminate duplicates Z: 52 55.645 2.239 1.101 0.658 0.941 0.686 CB 1.519 52 residues pruned to eliminate duplicates Z: 52 54.789 2.307 1.098 0.632 0.922 0.706 CB 1.520 52 residues pruned to eliminate duplicates Z: 48 56.658 2.348 1.079 0.684 0.915 0.638 CB 1.562 48 residues pruned to eliminate duplicates Z: 51 56.943 2.302 1.130 0.651 0.940 0.540 CB 1.518 51 residues pruned to eliminate duplicates Z: 52 54.684 2.305 1.035 0.644 0.922 0.706 CB 1.549 52 residues pruned to eliminate duplicates Z: 84 58.899 2.224 0.942 0.595 0.916 0.578 CB 1.493 84 residues pruned to eliminate duplicates Z: 51 51.577 2.269 0.972 0.642 0.920 0.680 CB 1.551 51 residues pruned to eliminate duplicates Z: 16 17.388 2.103 1.011 0.417 0.800 0.600 CB 1.448 16 residues pruned to eliminate duplicates Z: 53 53.445 2.286 1.061 0.627 0.923 0.712 CB 1.512 53 residues pruned to eliminate duplicates Z: 46 56.354 2.333 1.075 0.689 0.933 0.644 CB 1.564 46 residues pruned to eliminate duplicates Z: 79 58.162 2.277 1.035 0.551 0.897 0.538 CB 1.507 73 residues pruned to eliminate duplicates Z: 6 4.841 1.609 0.664 0.451 0.800 0.600 O 1.063 6 residues pruned to eliminate duplicates Z: 49 57.423 2.277 1.006 0.697 0.938 0.688 CB 1.617 49 residues pruned to eliminate duplicates Z: 53 50.580 2.285 1.004 0.620 0.904 0.558 CB 1.514 53 residues pruned to eliminate duplicates Z: 50 53.786 2.323 0.995 0.630 0.918 0.633 CB 1.597 50 residues pruned to eliminate duplicates Z: 52 53.785 2.306 1.023 0.646 0.922 0.647 CB 1.529 52 residues pruned to eliminate duplicates Z: 70 54.912 2.234 0.954 0.601 0.928 0.696 CB 1.482 70 residues pruned to eliminate duplicates Z: 54 55.051 2.290 0.991 0.643 0.925 0.642 CB 1.570 54 residues pruned to eliminate duplicates Z: 77 58.271 2.212 0.992 0.594 0.921 0.618 CB 1.506 77 residues pruned to eliminate duplicates Z: 14 8.360 1.854 0.416 0.302 0.846 0.308 CB 1.301 14 residues pruned to eliminate duplicates Z: 20 14.777 1.995 0.562 0.456 0.789 0.632 CB 1.442 20 residues pruned to eliminate duplicates Z: 60 49.441 2.254 0.995 0.617 0.881 0.492 CB 1.453 60 residues pruned to eliminate duplicates Z: 63 53.817 2.200 1.080 0.610 0.919 0.500 CB 1.464 63 residues pruned to eliminate duplicates Z: 20 22.050 2.205 0.850 0.546 0.842 0.632 CB 1.408 18 residues pruned to eliminate duplicates Z: 6 3.057 1.161 0.744 0.398 1.000 0.600 N 0.752 6 residues pruned to eliminate duplicates Z: 20 24.180 2.113 1.146 0.591 0.895 0.579 CB 1.254 20 residues pruned to eliminate duplicates Z: 14 13.247 1.878 0.994 0.463 0.846 0.462 CB 1.204 14 residues pruned to eliminate duplicates Z: 6 6.782 1.369 1.371 0.669 0.800 0.200 CB 0.999 Z: 7 5.263 1.647 1.016 0.241 0.833 0.500 CA 1.048 7 residues pruned to eliminate duplicates Z: 38 33.567 2.211 0.811 0.557 0.838 0.541 CB 1.557 44 residues pruned to eliminate duplicates Z: 35 33.294 2.159 0.822 0.586 0.853 0.412 CB 1.567 35 residues pruned to eliminate duplicates Z: 21 18.146 2.326 0.664 0.418 0.700 0.400 CB 1.631 21 residues pruned to eliminate duplicates Z: 35 24.473 2.144 0.556 0.543 0.824 0.471 CB 1.465 35 residues pruned to eliminate duplicates Z: 40 28.934 2.199 0.613 0.572 0.795 0.513 CB 1.533 40 residues pruned to eliminate duplicates Z: 33 32.509 2.215 0.761 0.591 0.844 0.469 CB 1.600 35 residues pruned to eliminate duplicates Z: 7 14.581 1.901 1.058 0.663 0.833 0.667 CA 1.571 7 residues pruned to eliminate duplicates Z: 26 28.650 2.114 0.762 0.633 0.920 0.600 CB 1.476 26 residues pruned to eliminate duplicates Z: 6 5.332 1.716 0.610 0.321 0.800 0.400 N 1.314 Z: 9 8.147 1.641 0.711 0.525 0.875 0.625 CB 1.144 6 residues pruned to eliminate duplicates Z: 7 5.850 1.836 0.169 0.331 0.833 0.500 CB 1.607 7 residues pruned to eliminate duplicates Z: 47 26.896 1.955 0.924 0.483 0.826 0.522 CB 1.298 56 residues pruned to eliminate duplicates Z: 35 25.710 2.131 0.585 0.540 0.853 0.441 CB 1.471 35 residues pruned to eliminate duplicates Z: 34 32.009 2.192 0.719 0.556 0.879 0.424 CB 1.594 34 residues pruned to eliminate duplicates Z: 25 24.956 2.143 0.562 0.638 0.875 0.500 CB 1.528 25 residues pruned to eliminate duplicates Z: 26 26.362 2.131 0.680 0.646 0.880 0.560 CB 1.460 26 residues pruned to eliminate duplicates Z: 34 31.865 2.175 0.663 0.567 0.909 0.394 CB 1.582 34 residues pruned to eliminate duplicates Z: 34 35.376 2.198 0.826 0.551 0.939 0.364 CB 1.554 34 residues pruned to eliminate duplicates Z: 15 21.489 1.815 0.768 0.887 1.000 0.643 CB 1.290 13 residues pruned to eliminate duplicates Z: 15 21.499 1.830 0.795 0.826 1.000 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 14 21.435 1.901 0.666 0.896 0.923 0.846 CA 1.456 14 residues pruned to eliminate duplicates Z: 19 24.489 1.873 0.744 0.837 0.944 0.556 CB 1.400 19 residues pruned to eliminate duplicates Z: 14 20.774 1.905 0.744 0.919 0.846 0.692 CB 1.444 14 residues pruned to eliminate duplicates Z: 49 35.579 2.127 0.880 0.554 0.854 0.500 CB 1.427 49 residues pruned to eliminate duplicates Z: 14 22.859 1.806 0.891 0.928 0.923 0.615 CA 1.408 14 residues pruned to eliminate duplicates Z: 16 21.624 1.826 0.793 0.891 0.867 0.267 CA 1.414 16 residues pruned to eliminate duplicates 6 1.663 1.275 0.383 0.313 0.800 0.600 CB 0.648 ? Z: 7 5.110 1.536 0.981 0.457 0.667 0.333 N 1.075 7 residues pruned to eliminate duplicates Z: 53 51.891 2.232 0.989 0.671 0.904 0.712 CB 1.532 53 residues pruned to eliminate duplicates Z: 42 49.459 2.188 0.965 0.702 0.976 0.634 CB 1.532 42 residues pruned to eliminate duplicates Z: 48 52.985 2.220 0.976 0.722 0.936 0.766 CB 1.541 48 residues pruned to eliminate duplicates Z: 51 54.751 2.242 1.036 0.685 0.920 0.700 CB 1.557 51 residues pruned to eliminate duplicates Z: 37 50.090 2.215 1.076 0.745 0.972 0.667 CB 1.500 37 residues pruned to eliminate duplicates Z: 39 44.933 2.186 0.955 0.722 0.921 0.711 CB 1.516 39 residues pruned to eliminate duplicates Z: 58 51.718 2.184 0.997 0.623 0.912 0.667 CB 1.533 58 residues pruned to eliminate duplicates Z: 47 41.929 2.109 0.918 0.621 0.935 0.696 CB 1.458 47 residues pruned to eliminate duplicates Z: 62 46.774 2.142 0.943 0.622 0.869 0.656 CB 1.476 62 residues pruned to eliminate duplicates Z: 65 49.265 2.146 1.019 0.611 0.859 0.672 CB 1.489 165 residues pruned to eliminate duplicates Z: 56 56.122 2.211 1.021 0.669 0.909 0.727 CB 1.594 6 residues pruned to eliminate duplicates Z: 25 48.964 2.213 1.023 0.908 0.958 0.708 CA 1.654 25 residues pruned to eliminate duplicates Z: 60 47.609 2.200 0.900 0.620 0.881 0.627 CB 1.502 59 residues pruned to eliminate duplicates Z: 27 40.709 2.124 0.867 0.870 1.000 0.577 CA 1.469 27 residues pruned to eliminate duplicates Z: 54 57.158 2.220 1.082 0.690 0.925 0.679 CB 1.543 65 residues pruned to eliminate duplicates Z: 25 47.314 2.196 1.046 0.909 0.958 0.708 CB 1.591 25 residues pruned to eliminate duplicates Z: 67 52.096 2.211 0.971 0.621 0.864 0.606 CB 1.519 48 residues pruned to eliminate duplicates Z: 27 48.115 2.126 1.185 0.882 0.962 0.500 CB 1.528 27 residues pruned to eliminate duplicates Z: 53 53.280 2.203 1.028 0.663 0.923 0.558 CB 1.541 53 residues pruned to eliminate duplicates Z: 41 49.363 2.151 0.958 0.682 1.000 0.575 CB 1.569 41 residues pruned to eliminate duplicates Z: 53 56.685 2.247 1.109 0.686 0.923 0.692 CB 1.516 53 residues pruned to eliminate duplicates Z: 63 53.148 2.207 0.979 0.606 0.887 0.565 CB 1.575 63 residues pruned to eliminate duplicates Z: 36 49.473 2.209 1.081 0.743 0.943 0.829 CB 1.552 36 residues pruned to eliminate duplicates Z: 54 54.698 2.212 0.979 0.657 0.962 0.717 CB 1.541 54 residues pruned to eliminate duplicates Z: 53 56.082 2.218 1.050 0.650 0.923 0.692 CB 1.611 53 residues pruned to eliminate duplicates Z: 52 52.962 2.216 1.098 0.624 0.922 0.569 CB 1.541 52 residues pruned to eliminate duplicates Z: 34 58.486 2.268 1.237 0.797 0.939 0.727 CB 1.647 34 residues pruned to eliminate duplicates Z: 65 51.395 2.208 0.889 0.598 0.906 0.672 CB 1.548 65 residues pruned to eliminate duplicates Z: 44 47.145 2.130 1.052 0.667 0.930 0.674 CB 1.515 44 residues pruned to eliminate duplicates Z: 71 58.779 2.202 0.976 0.622 0.914 0.557 CB 1.574 67 residues pruned to eliminate duplicates Z: 24 50.940 2.226 1.158 0.943 0.913 0.565 CA 1.678 24 residues pruned to eliminate duplicates Z: 47 60.756 2.284 1.197 0.733 0.935 0.652 CB 1.549 47 residues pruned to eliminate duplicates Z: 64 47.953 2.193 0.960 0.605 0.857 0.635 CB 1.484 64 residues pruned to eliminate duplicates Z: 56 48.252 2.148 1.038 0.631 0.873 0.582 CB 1.507 56 residues pruned to eliminate duplicates Z: 55 49.574 2.187 1.022 0.634 0.907 0.556 CB 1.483 55 residues pruned to eliminate duplicates Z: 59 48.826 2.143 0.941 0.590 0.914 0.655 CB 1.548 59 residues pruned to eliminate duplicates Z: 15 21.496 2.184 0.990 0.535 0.857 0.643 CB 1.490 15 residues pruned to eliminate duplicates Z: 54 55.970 2.199 1.109 0.688 0.943 0.623 CB 1.479 54 residues pruned to eliminate duplicates Z: 77 48.772 2.156 0.945 0.551 0.842 0.500 CB 1.507 77 residues pruned to eliminate duplicates Z: 47 60.961 2.271 1.255 0.714 0.935 0.739 CB 1.547 47 residues pruned to eliminate duplicates Z: 65 50.500 2.200 1.008 0.593 0.875 0.609 CB 1.494 65 residues pruned to eliminate duplicates Z: 35 25.317 2.134 0.724 0.428 0.853 0.588 CB 1.490 35 residues pruned to eliminate duplicates Z: 48 58.562 2.244 1.217 0.700 0.915 0.638 CB 1.563 48 residues pruned to eliminate duplicates Z: 65 52.866 2.188 0.979 0.618 0.906 0.594 CB 1.506 65 residues pruned to eliminate duplicates Z: 36 27.062 2.061 0.860 0.518 0.829 0.629 CB 1.415 36 residues pruned to eliminate duplicates Z: 63 53.167 2.201 1.040 0.645 0.871 0.581 CB 1.508 63 residues pruned to eliminate duplicates Z: 58 54.375 2.246 1.038 0.657 0.877 0.667 CB 1.550 58 residues pruned to eliminate duplicates Z: 66 55.015 2.169 1.023 0.606 0.923 0.615 CB 1.523 66 residues pruned to eliminate duplicates Z: 59 56.958 2.231 1.044 0.666 0.897 0.517 CB 1.568 59 residues pruned to eliminate duplicates Z: 11 18.833 2.223 1.171 0.586 0.700 0.700 CB 1.623 11 residues pruned to eliminate duplicates Z: 76 55.416 2.196 0.997 0.616 0.880 0.480 CB 1.486 76 residues pruned to eliminate duplicates Z: 77 55.950 2.176 1.020 0.625 0.882 0.513 CB 1.473 77 residues pruned to eliminate duplicates Z: 6 2.184 1.200 0.902 0.455 1.000 0.400 C 0.448 6 residues pruned to eliminate duplicates Z: 20 23.429 2.146 1.013 0.550 0.789 0.526 CB 1.501 20 residues pruned to eliminate duplicates Z: 13 15.824 2.009 1.104 0.546 0.750 0.583 CB 1.378 13 residues pruned to eliminate duplicates Z: 30 14.962 1.944 0.623 0.396 0.759 0.517 CB 1.295 30 residues pruned to eliminate duplicates Z: 23 10.710 1.843 0.596 0.258 0.818 0.545 CA 1.251 23 residues pruned to eliminate duplicates Z: 64 50.611 2.138 1.035 0.617 0.921 0.540 CB 1.425 64 residues pruned to eliminate duplicates Z: 42 28.454 2.115 0.545 0.528 0.878 0.463 CB 1.506 18 residues pruned to eliminate duplicates Z: 6 5.119 1.653 0.232 0.438 1.000 0.800 N 1.198 Z: 6 7.204 1.812 0.654 0.415 0.800 0.400 CA 1.469 6 residues pruned to eliminate duplicates Z: 71 54.379 2.227 1.059 0.633 0.857 0.571 CB 1.459 71 residues pruned to eliminate duplicates Z: 41 33.469 2.137 0.769 0.574 0.900 0.425 CB 1.448 41 residues pruned to eliminate duplicates Z: 40 30.541 2.144 0.583 0.560 0.923 0.436 CB 1.473 46 residues pruned to eliminate duplicates Z: 6 4.268 1.585 0.281 0.276 1.000 0.600 C 1.212 6 residues pruned to eliminate duplicates Z: 26 22.728 2.059 0.534 0.619 0.880 0.520 CA 1.462 26 residues pruned to eliminate duplicates Z: 17 25.374 2.114 0.436 0.820 1.000 0.562 CA 1.583 17 residues pruned to eliminate duplicates Z: 26 23.706 2.060 0.515 0.612 0.920 0.280 CB 1.485 26 residues pruned to eliminate duplicates Z: 26 25.407 2.065 0.633 0.633 0.920 0.640 CA 1.445 26 residues pruned to eliminate duplicates Z: 37 30.133 2.113 0.624 0.595 0.889 0.472 CB 1.504 37 residues pruned to eliminate duplicates Z: 27 23.810 2.073 0.616 0.611 0.846 0.462 CB 1.483 27 residues pruned to eliminate duplicates Z: 27 25.807 2.031 0.608 0.639 0.923 0.346 CB 1.475 27 residues pruned to eliminate duplicates Z: 23 23.124 2.024 0.608 0.662 0.864 0.409 CA 1.510 23 residues pruned to eliminate duplicates Z: 26 28.398 2.087 0.683 0.657 0.920 0.520 CA 1.519 26 residues pruned to eliminate duplicates Z: 29 25.795 2.046 0.687 0.577 0.893 0.536 CB 1.468 29 residues pruned to eliminate duplicates Z: 27 26.716 2.068 0.657 0.638 0.885 0.423 CA 1.519 27 residues pruned to eliminate duplicates Z: 25 25.045 2.130 0.554 0.592 0.917 0.333 CB 1.543 25 residues pruned to eliminate duplicates Z: 27 28.492 2.083 0.750 0.608 0.923 0.346 CB 1.499 27 residues pruned to eliminate duplicates Z: 27 27.711 2.046 0.718 0.664 0.885 0.538 CA 1.501 27 residues pruned to eliminate duplicates Z: 27 32.700 2.073 0.702 0.678 0.962 0.385 CB 1.605 26 residues pruned to eliminate duplicates Z: 6 4.733 1.870 0.414 0.326 0.800 0.400 CA 1.211 6 residues pruned to eliminate duplicates Z: 40 46.766 2.207 1.045 0.756 0.949 0.641 CB 1.393 40 residues pruned to eliminate duplicates Z: 54 41.488 2.124 0.909 0.647 0.849 0.566 CB 1.443 54 residues pruned to eliminate duplicates Z: 42 42.704 2.170 0.978 0.712 0.951 0.707 CB 1.347 42 residues pruned to eliminate duplicates Z: 46 49.053 2.170 0.962 0.743 0.933 0.689 CB 1.480 46 residues pruned to eliminate duplicates Z: 41 44.114 2.207 0.940 0.727 0.925 0.675 CB 1.435 41 residues pruned to eliminate duplicates Z: 45 39.819 2.138 0.929 0.674 0.932 0.568 CB 1.331 45 residues pruned to eliminate duplicates Z: 54 44.607 2.132 0.861 0.668 0.906 0.642 CB 1.460 54 residues pruned to eliminate duplicates Z: 35 46.730 2.262 1.010 0.745 0.971 0.706 CB 1.459 35 residues pruned to eliminate duplicates Z: 29 42.886 2.309 1.139 0.707 0.964 0.679 CB 1.410 29 residues pruned to eliminate duplicates Z: 47 47.065 2.144 1.049 0.688 0.891 0.609 CB 1.491 47 residues pruned to eliminate duplicates Z: 48 46.056 2.147 0.900 0.683 0.957 0.702 CB 1.454 48 residues pruned to eliminate duplicates Z: 37 41.941 2.209 1.007 0.752 0.944 0.694 CB 1.333 37 residues pruned to eliminate duplicates Z: 42 42.622 2.170 1.016 0.671 0.927 0.585 CB 1.401 42 residues pruned to eliminate duplicates Z: 44 38.453 2.143 0.922 0.660 0.907 0.628 CB 1.353 44 residues pruned to eliminate duplicates Z: 72 39.114 2.036 0.796 0.571 0.887 0.662 CB 1.335 86 residues pruned to eliminate duplicates Z: 62 42.289 2.122 0.782 0.592 0.885 0.590 CB 1.481 62 residues pruned to eliminate duplicates Z: 65 44.248 2.139 0.820 0.592 0.922 0.578 CB 1.410 65 residues pruned to eliminate duplicates Z: 55 43.191 2.119 0.911 0.638 0.907 0.630 CB 1.405 55 residues pruned to eliminate duplicates Z: 40 48.010 2.187 1.086 0.738 0.949 0.692 CB 1.435 40 residues pruned to eliminate duplicates Z: 107 53.476 2.085 0.735 0.579 0.906 0.547 CB 1.469 113 residues pruned to eliminate duplicates Z: 34 42.678 2.179 0.907 0.772 1.000 0.848 CB 1.406 34 residues pruned to eliminate duplicates Z: 48 47.924 2.167 1.039 0.688 0.915 0.702 CB 1.455 48 residues pruned to eliminate duplicates Z: 43 42.884 2.163 1.000 0.690 0.952 0.738 CB 1.349 43 residues pruned to eliminate duplicates Z: 43 41.714 2.161 0.962 0.692 0.952 0.714 CB 1.338 43 residues pruned to eliminate duplicates Z: 54 42.971 2.143 0.820 0.621 0.925 0.679 CB 1.460 54 residues pruned to eliminate duplicates Z: 42 41.720 2.169 0.992 0.699 0.927 0.805 CB 1.357 42 residues pruned to eliminate duplicates Z: 64 43.259 2.116 0.833 0.590 0.905 0.587 CB 1.425 64 residues pruned to eliminate duplicates Z: 36 45.472 2.225 1.052 0.733 0.971 0.714 CB 1.406 36 residues pruned to eliminate duplicates Z: 36 46.416 2.207 1.101 0.761 0.971 0.743 CB 1.381 36 residues pruned to eliminate duplicates Z: 42 47.645 2.099 1.062 0.713 0.976 0.561 CB 1.452 42 residues pruned to eliminate duplicates Z: 55 46.184 2.130 0.944 0.642 0.926 0.630 CB 1.434 55 residues pruned to eliminate duplicates Z: 37 45.065 2.204 1.092 0.746 0.972 0.750 CB 1.345 37 residues pruned to eliminate duplicates Z: 54 45.190 2.129 0.960 0.647 0.887 0.698 CB 1.462 54 residues pruned to eliminate duplicates Z: 54 46.308 2.127 0.985 0.640 0.906 0.604 CB 1.459 54 residues pruned to eliminate duplicates Z: 55 43.946 2.133 0.974 0.638 0.889 0.630 CB 1.404 55 residues pruned to eliminate duplicates Z: 58 42.951 2.093 0.914 0.610 0.895 0.614 CB 1.430 58 residues pruned to eliminate duplicates Z: 40 39.960 2.174 1.038 0.706 0.923 0.641 CB 1.297 40 residues pruned to eliminate duplicates Z: 53 48.131 2.161 0.955 0.683 0.942 0.692 CB 1.417 53 residues pruned to eliminate duplicates Z: 57 43.803 2.100 0.925 0.618 0.946 0.554 CB 1.369 57 residues pruned to eliminate duplicates Z: 82 42.663 2.035 0.856 0.541 0.889 0.531 CB 1.357 58 residues pruned to eliminate duplicates Z: 7 4.691 1.558 0.417 0.520 0.667 0.000 CA 1.276 7 residues pruned to eliminate duplicates Z: 8 3.946 1.628 0.526 0.258 0.714 0.000 CB 1.109 Z: 6 7.267 1.983 0.540 0.370 1.000 0.600 CB 1.223 14 residues pruned to eliminate duplicates Z: 93 54.035 2.121 0.790 0.629 0.902 0.565 CB 1.457 93 residues pruned to eliminate duplicates Z: 34 27.275 2.099 0.544 0.584 0.879 0.606 CB 1.537 34 residues pruned to eliminate duplicates Z: 33 31.289 2.076 0.639 0.582 0.938 0.594 CA 1.603 12 residues pruned to eliminate duplicates Z: 6 5.513 1.717 0.768 0.387 0.800 0.600 C 1.145 Z: 6 6.333 1.579 0.478 0.489 1.000 1.000 N 1.228 Z: 7 6.081 1.755 0.197 0.476 0.833 0.667 N 1.453 7 residues pruned to eliminate duplicates Z: 36 21.978 2.007 0.402 0.576 0.857 0.629 CB 1.432 48 residues pruned to eliminate duplicates Z: 34 29.388 2.095 0.559 0.601 0.909 0.667 CA 1.564 34 residues pruned to eliminate duplicates Z: 33 28.457 2.094 0.508 0.606 0.906 0.562 CB 1.589 33 residues pruned to eliminate duplicates Z: 29 14.006 1.906 0.413 0.408 0.821 0.286 CB 1.317 29 residues pruned to eliminate duplicates Z: 37 31.057 2.271 0.574 0.570 0.833 0.500 CB 1.624 37 residues pruned to eliminate duplicates Z: 38 29.188 2.247 0.557 0.545 0.811 0.541 CB 1.619 38 residues pruned to eliminate duplicates Z: 35 28.127 2.251 0.673 0.521 0.882 0.529 CB 1.422 72 residues pruned to eliminate duplicates Z: 16 27.473 2.307 0.666 0.735 0.933 0.733 CA 1.601 16 residues pruned to eliminate duplicates Z: 24 32.563 2.360 0.717 0.641 0.913 0.565 CB 1.608 24 residues pruned to eliminate duplicates Z: 24 35.174 2.371 0.893 0.645 0.870 0.652 CB 1.641 24 residues pruned to eliminate duplicates Z: 21 41.966 2.528 0.840 0.714 0.950 0.600 CB 1.750 22 residues pruned to eliminate duplicates Z: 15 33.273 2.326 0.865 0.835 0.929 0.786 CB 1.654 15 residues pruned to eliminate duplicates Z: 23 35.735 2.417 0.745 0.688 0.909 0.682 CB 1.673 23 residues pruned to eliminate duplicates Z: 25 28.945 2.271 0.887 0.621 0.833 0.542 CB 1.476 25 residues pruned to eliminate duplicates Z: 26 32.490 2.326 0.805 0.607 0.920 0.560 CB 1.521 26 residues pruned to eliminate duplicates Z: 36 33.909 2.279 0.629 0.572 0.857 0.543 CB 1.681 36 residues pruned to eliminate duplicates Z: 35 37.921 2.350 0.726 0.591 0.853 0.529 CB 1.723 35 residues pruned to eliminate duplicates Z: 21 34.664 2.511 0.817 0.662 0.850 0.500 CB 1.719 20 residues pruned to eliminate duplicates Z: 13 43.569 2.427 1.165 0.922 1.000 0.833 CB 1.683 13 residues pruned to eliminate duplicates Z: 15 33.296 2.232 1.239 0.881 0.857 0.429 CB 1.504 14 residues pruned to eliminate duplicates Z: 7 3.570 1.537 0.440 0.301 0.833 0.333 CB 0.987 7 residues pruned to eliminate duplicates Z: 15 15.321 1.895 0.549 0.566 0.929 0.571 CB 1.410 15 residues pruned to eliminate duplicates Z: 6 7.206 1.619 0.891 0.466 1.000 0.800 CA 1.090 6 residues pruned to eliminate duplicates Z: 14 9.077 1.817 0.396 0.450 0.846 0.538 CB 1.235 14 residues pruned to eliminate duplicates Z: 9 12.671 1.939 0.770 0.603 0.875 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 14 10.908 1.945 0.514 0.541 0.846 0.462 CB 1.166 14 residues pruned to eliminate duplicates Z: 15 14.287 1.949 0.462 0.577 0.929 0.643 CB 1.340 15 residues pruned to eliminate duplicates Z: 10 12.229 1.998 0.826 0.566 0.778 0.778 CB 1.349 10 residues pruned to eliminate duplicates 409 residues left after pruning, divided into chains as follows: A: 6 B: 92 C: 66 D: 11 E: 17 F: 101 G: 80 H: 21 I: 15 CC for partial structure against native data = 40.00 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.500, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.704, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2509 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 566 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 28.452 2.285 1.322 0.833 1.000 0.857 CB 1.520 B: 14 18.030 2.194 0.384 0.828 0.846 0.846 CA 1.465 C: 16 17.484 2.017 0.952 0.498 0.867 0.467 CB 1.326 D: 82 63.416 2.235 1.064 0.586 0.864 0.593 CB 1.628 22 residues pruned to eliminate duplicates E: 9 15.949 1.969 1.491 0.527 0.750 0.500 N 1.493 9 residues pruned to eliminate duplicates F: 11 12.653 2.090 0.982 0.572 0.800 0.700 CB 1.126 11 residues pruned to eliminate duplicates G: 20 23.375 2.098 1.202 0.572 0.895 0.579 CB 1.210 H: 63 56.931 2.256 1.043 0.637 0.855 0.613 CB 1.614 63 residues pruned to eliminate duplicates I: 9 17.573 2.174 1.421 0.637 0.750 0.750 CB 1.384 9 residues pruned to eliminate duplicates J: 27 51.629 2.197 0.986 0.912 1.000 0.808 CA 1.644 27 residues pruned to eliminate duplicates K: 19 30.211 2.214 1.186 0.613 0.778 0.722 CB 1.700 19 residues pruned to eliminate duplicates L: 38 26.594 2.087 0.465 0.561 0.919 0.541 CB 1.466 M: 12 21.016 2.163 1.558 0.500 0.818 0.636 CB 1.399 12 residues pruned to eliminate duplicates N: 27 52.173 2.151 1.228 0.936 0.962 0.885 CB 1.546 27 residues pruned to eliminate duplicates O: 22 27.431 2.250 0.579 0.535 0.952 0.571 CB 1.710 22 residues pruned to eliminate duplicates P: 6 11.074 2.202 0.780 0.544 1.000 0.800 CB 1.210 6 residues pruned to eliminate duplicates Q: 17 16.977 2.042 0.580 0.471 0.938 0.312 CB 1.445 18 residues pruned to eliminate duplicates R: 14 20.956 2.196 0.621 0.890 0.923 0.846 CB 1.272 14 residues pruned to eliminate duplicates S: 26 51.173 2.220 1.107 0.910 0.960 0.840 CA 1.616 26 residues pruned to eliminate duplicates T: 26 54.762 2.240 1.098 0.913 1.000 0.800 CB 1.649 26 residues pruned to eliminate duplicates U: 20 20.542 2.152 0.902 0.557 0.737 0.579 CB 1.478 20 residues pruned to eliminate duplicates V: 35 34.627 2.334 0.590 0.609 0.882 0.706 CB 1.636 47 residues pruned to eliminate duplicates W: 9 10.191 1.862 0.870 0.400 0.875 0.625 N 1.313 X: 56 67.186 2.309 1.202 0.673 0.927 0.673 CB 1.638 71 residues pruned to eliminate duplicates Y: 27 50.871 2.184 1.135 0.880 0.962 0.654 CB 1.612 27 residues pruned to eliminate duplicates Z: 12 21.172 2.398 0.238 0.923 1.000 0.909 CB 1.511 12 residues pruned to eliminate duplicates Z: 11 16.403 2.196 1.155 0.431 0.900 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 27 54.435 2.152 1.306 0.921 0.962 0.808 CB 1.575 27 residues pruned to eliminate duplicates Z: 26 55.219 2.343 1.062 0.880 1.000 0.760 CA 1.656 Z: 24 57.000 2.401 1.205 0.893 0.957 0.739 CA 1.685 24 residues pruned to eliminate duplicates Z: 26 55.345 2.222 1.210 0.907 1.000 0.840 CB 1.602 26 residues pruned to eliminate duplicates Z: 25 32.323 2.285 0.799 0.682 0.917 0.542 CB 1.482 25 residues pruned to eliminate duplicates Z: 28 53.074 2.278 1.036 0.857 1.000 0.704 CA 1.623 27 residues pruned to eliminate duplicates Z: 47 29.796 2.043 0.479 0.615 0.870 0.587 CB 1.499 38 residues pruned to eliminate duplicates Z: 80 75.807 2.301 1.115 0.601 0.937 0.709 CB 1.699 55 residues pruned to eliminate duplicates Z: 34 28.396 2.076 0.413 0.645 0.939 0.697 CB 1.567 34 residues pruned to eliminate duplicates Z: 14 21.173 2.328 0.412 0.855 0.846 0.769 CB 1.559 14 residues pruned to eliminate duplicates Z: 27 17.534 2.037 0.661 0.380 0.846 0.538 CB 1.364 27 residues pruned to eliminate duplicates Z: 10 18.252 2.219 1.391 0.477 0.778 0.556 CB 1.509 10 residues pruned to eliminate duplicates Z: 24 22.961 2.111 0.996 0.455 0.870 0.478 CB 1.368 21 residues pruned to eliminate duplicates Z: 26 59.305 2.378 1.053 0.898 1.000 0.560 CB 1.737 26 residues pruned to eliminate duplicates Z: 26 46.534 2.223 1.123 0.927 0.920 0.800 CB 1.501 26 residues pruned to eliminate duplicates Z: 13 12.827 1.710 0.755 0.629 0.833 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 29 24.149 2.096 0.653 0.589 0.821 0.393 CB 1.472 Z: 32 26.852 2.111 0.742 0.592 0.839 0.581 CB 1.432 8 residues pruned to eliminate duplicates Z: 27 54.718 2.332 1.102 0.882 0.962 0.692 CA 1.647 28 residues pruned to eliminate duplicates Z: 15 22.460 2.209 0.398 0.823 0.929 0.786 CB 1.582 15 residues pruned to eliminate duplicates Z: 28 19.745 2.071 0.547 0.541 0.852 0.519 CB 1.338 28 residues pruned to eliminate duplicates Z: 27 39.942 2.120 0.809 0.903 1.000 0.808 CB 1.456 Z: 21 35.556 2.486 0.756 0.756 0.900 0.650 CB 1.611 21 residues pruned to eliminate duplicates Z: 33 23.655 2.052 0.463 0.584 0.812 0.594 CB 1.582 33 residues pruned to eliminate duplicates Z: 21 22.380 1.988 1.166 0.568 1.000 0.550 CB 1.087 20 residues pruned to eliminate duplicates Z: 54 53.232 2.186 1.137 0.648 0.925 0.528 CB 1.475 9 residues pruned to eliminate duplicates Z: 78 61.306 2.217 1.043 0.575 0.883 0.558 CB 1.625 78 residues pruned to eliminate duplicates Z: 25 23.783 2.292 0.371 0.660 0.875 0.667 CB 1.522 25 residues pruned to eliminate duplicates Z: 51 56.215 2.306 1.031 0.647 0.940 0.540 CB 1.574 26 residues pruned to eliminate duplicates Z: 26 55.030 2.357 1.054 0.864 1.000 0.680 CA 1.666 26 residues pruned to eliminate duplicates Z: 47 31.763 2.148 0.559 0.553 0.870 0.565 CB 1.527 28 residues pruned to eliminate duplicates Z: 66 56.172 2.248 0.959 0.566 0.908 0.662 CB 1.635 66 residues pruned to eliminate duplicates Z: 64 43.570 2.109 0.863 0.572 0.905 0.540 CB 1.442 37 residues pruned to eliminate duplicates Z: 13 26.849 2.328 0.688 0.842 0.917 0.917 CB 1.603 13 residues pruned to eliminate duplicates Z: 26 46.180 2.166 0.965 0.940 1.000 0.840 CB 1.507 26 residues pruned to eliminate duplicates Z: 49 41.582 2.123 0.888 0.715 0.896 0.646 CB 1.375 49 residues pruned to eliminate duplicates Z: 69 70.766 2.263 1.304 0.616 0.926 0.559 CB 1.592 69 residues pruned to eliminate duplicates Z: 48 37.774 2.188 0.809 0.579 0.851 0.553 CB 1.515 48 residues pruned to eliminate duplicates Z: 37 35.687 2.231 0.672 0.624 0.861 0.611 CB 1.646 37 residues pruned to eliminate duplicates Z: 11 17.547 2.258 0.415 0.816 0.900 0.700 CB 1.466 11 residues pruned to eliminate duplicates Z: 27 24.097 2.176 0.765 0.464 0.962 0.654 CB 1.328 27 residues pruned to eliminate duplicates Z: 20 27.264 2.143 1.270 0.436 0.895 0.632 CA 1.535 20 residues pruned to eliminate duplicates Z: 59 56.760 2.258 1.025 0.651 0.897 0.603 CB 1.579 59 residues pruned to eliminate duplicates Z: 74 51.109 2.124 0.989 0.578 0.932 0.630 CB 1.410 51 residues pruned to eliminate duplicates Z: 38 30.088 2.107 0.768 0.586 0.865 0.595 CB 1.413 37 residues pruned to eliminate duplicates Z: 28 52.692 2.289 0.975 0.860 1.000 0.741 CA 1.650 28 residues pruned to eliminate duplicates Z: 26 56.528 2.214 1.219 0.923 1.000 0.800 CA 1.617 26 residues pruned to eliminate duplicates Z: 26 38.265 2.118 0.880 0.898 0.920 0.880 CA 1.494 26 residues pruned to eliminate duplicates Z: 26 61.838 2.376 1.160 0.911 1.000 0.760 CA 1.708 26 residues pruned to eliminate duplicates Z: 9 6.208 1.773 1.065 0.478 0.750 0.625 CB 0.818 9 residues pruned to eliminate duplicates Z: 27 52.580 2.337 1.043 0.871 0.962 0.846 CA 1.638 27 residues pruned to eliminate duplicates Z: 92 73.569 2.268 1.146 0.594 0.901 0.648 CB 1.607 92 residues pruned to eliminate duplicates Z: 27 50.543 2.338 0.990 0.875 0.962 0.769 CA 1.611 27 residues pruned to eliminate duplicates Z: 15 15.086 1.761 0.539 0.825 0.929 0.786 CB 1.209 15 residues pruned to eliminate duplicates Z: 18 23.996 2.149 1.004 0.405 0.882 0.706 CA 1.692 18 residues pruned to eliminate duplicates Z: 29 21.917 2.081 0.585 0.582 0.821 0.357 CB 1.413 29 residues pruned to eliminate duplicates Z: 7 6.611 1.917 0.913 0.381 0.500 0.500 N 1.670 7 residues pruned to eliminate duplicates Z: 13 22.141 2.335 0.594 0.872 0.917 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 57 62.461 2.304 1.077 0.668 0.893 0.696 CB 1.673 57 residues pruned to eliminate duplicates Z: 27 45.932 2.118 1.098 0.895 0.962 0.692 CA 1.511 27 residues pruned to eliminate duplicates Z: 78 64.779 2.266 1.072 0.579 0.870 0.558 CB 1.675 78 residues pruned to eliminate duplicates Z: 59 47.105 2.249 0.929 0.625 0.862 0.638 CB 1.470 59 residues pruned to eliminate duplicates Z: 14 22.421 2.033 0.970 0.580 0.923 0.538 CA 1.557 16 residues pruned to eliminate duplicates Z: 26 48.041 2.179 1.052 0.928 1.000 0.560 CB 1.506 26 residues pruned to eliminate duplicates Z: 6 14.265 1.905 1.589 0.490 0.800 0.800 C 1.633 7 residues pruned to eliminate duplicates Z: 25 16.869 2.155 0.576 0.408 0.750 0.542 CB 1.488 26 residues pruned to eliminate duplicates Z: 73 57.348 2.225 1.090 0.600 0.875 0.611 CB 1.510 73 residues pruned to eliminate duplicates Z: 7 5.797 1.557 0.413 0.523 0.833 0.667 CB 1.262 9 residues pruned to eliminate duplicates Z: 54 53.284 2.254 0.999 0.636 0.906 0.698 CB 1.579 54 residues pruned to eliminate duplicates Z: 26 38.412 2.100 0.906 0.888 0.880 0.400 CA 1.571 26 residues pruned to eliminate duplicates Z: 42 40.866 2.162 0.875 0.682 0.976 0.610 CB 1.365 42 residues pruned to eliminate duplicates Z: 27 37.670 2.122 0.916 0.888 0.885 0.423 CB 1.480 27 residues pruned to eliminate duplicates Z: 27 54.754 2.194 1.169 0.915 1.000 0.769 CA 1.594 27 residues pruned to eliminate duplicates Z: 28 52.753 2.159 1.227 0.914 0.963 0.667 CA 1.551 28 residues pruned to eliminate duplicates Z: 26 60.368 2.378 1.110 0.867 1.000 0.440 CA 1.761 26 residues pruned to eliminate duplicates Z: 69 54.896 2.195 1.094 0.576 0.868 0.588 CB 1.551 69 residues pruned to eliminate duplicates Z: 58 49.035 2.134 1.064 0.626 0.877 0.456 CB 1.493 58 residues pruned to eliminate duplicates Z: 6 4.581 1.893 -0.023 0.492 0.800 0.400 CB 1.395 Z: 26 47.183 2.340 0.825 0.891 1.000 0.880 CA 1.588 26 residues pruned to eliminate duplicates Z: 9 20.595 2.221 1.143 0.747 0.875 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 29 52.053 2.254 1.079 0.861 0.964 0.714 CA 1.600 29 residues pruned to eliminate duplicates Z: 26 57.868 2.347 1.058 0.878 1.000 0.720 CA 1.738 26 residues pruned to eliminate duplicates Z: 26 40.970 2.158 0.824 0.906 1.000 0.880 CB 1.480 26 residues pruned to eliminate duplicates Z: 13 11.766 1.848 0.293 0.851 1.000 0.833 CB 1.052 13 residues pruned to eliminate duplicates Z: 28 36.501 2.002 0.887 0.914 1.000 0.815 CA 1.315 28 residues pruned to eliminate duplicates Z: 69 61.792 2.273 1.075 0.639 0.897 0.618 CB 1.555 69 residues pruned to eliminate duplicates Z: 25 56.287 2.272 1.208 0.935 0.958 0.792 CB 1.665 25 residues pruned to eliminate duplicates Z: 9 10.140 1.820 1.267 0.319 0.750 0.500 C 1.415 9 residues pruned to eliminate duplicates Z: 34 34.434 2.108 1.060 0.639 0.788 0.576 CB 1.538 34 residues pruned to eliminate duplicates Z: 14 21.442 2.260 0.335 0.852 0.923 0.769 CB 1.580 14 residues pruned to eliminate duplicates Z: 10 13.694 1.922 1.046 0.491 0.778 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 13 11.121 2.040 0.969 0.494 0.750 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 16 15.811 2.110 0.632 0.493 0.933 0.533 CB 1.279 16 residues pruned to eliminate duplicates Z: 16 7.797 1.735 0.624 0.305 0.667 0.467 CB 1.331 16 residues pruned to eliminate duplicates Z: 57 43.504 2.082 0.893 0.587 0.946 0.589 CB 1.434 57 residues pruned to eliminate duplicates Z: 15 23.033 2.111 1.114 0.545 0.929 0.571 CB 1.421 14 residues pruned to eliminate duplicates Z: 12 10.149 1.880 0.236 0.519 0.909 0.636 CB 1.421 12 residues pruned to eliminate duplicates Z: 27 54.095 2.178 1.193 0.908 1.000 0.500 CA 1.577 27 residues pruned to eliminate duplicates Z: 9 8.332 1.908 0.438 0.516 0.750 0.500 CB 1.409 Z: 27 56.052 2.311 1.168 0.886 0.962 0.423 CA 1.646 27 residues pruned to eliminate duplicates Z: 48 35.179 2.192 0.629 0.595 0.851 0.447 CB 1.543 48 residues pruned to eliminate duplicates Z: 19 14.168 2.090 0.432 0.464 0.833 0.500 CB 1.388 19 residues pruned to eliminate duplicates Z: 26 41.889 2.094 0.837 0.918 1.000 0.560 CA 1.536 26 residues pruned to eliminate duplicates Z: 62 42.136 2.114 0.939 0.622 0.836 0.525 CB 1.403 97 residues pruned to eliminate duplicates Z: 13 21.497 2.192 0.919 0.541 0.833 0.583 CB 1.700 13 residues pruned to eliminate duplicates Z: 14 20.535 1.840 0.547 0.930 1.000 0.923 CA 1.398 14 residues pruned to eliminate duplicates Z: 10 15.896 2.144 1.122 0.602 0.889 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 56 55.686 2.253 0.966 0.642 0.927 0.600 CB 1.602 56 residues pruned to eliminate duplicates Z: 15 16.723 2.042 0.291 0.849 1.000 0.786 CA 1.256 15 residues pruned to eliminate duplicates Z: 14 26.355 2.285 0.713 0.867 0.923 0.923 CB 1.480 14 residues pruned to eliminate duplicates Z: 25 58.414 2.365 1.225 0.897 0.958 0.458 CB 1.692 25 residues pruned to eliminate duplicates Z: 18 19.464 2.071 0.945 0.568 0.824 0.647 CB 1.333 22 residues pruned to eliminate duplicates Z: 16 16.031 2.035 0.889 0.511 0.800 0.400 CB 1.331 16 residues pruned to eliminate duplicates Z: 26 47.857 2.296 0.888 0.876 1.000 0.640 CB 1.604 26 residues pruned to eliminate duplicates Z: 8 13.906 1.810 1.161 0.633 0.857 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 26 36.477 2.121 0.658 0.898 1.000 0.960 CB 1.484 26 residues pruned to eliminate duplicates Z: 26 46.383 2.179 0.985 0.899 1.000 0.560 CB 1.533 26 residues pruned to eliminate duplicates Z: 49 55.831 2.302 1.134 0.655 0.875 0.646 CB 1.622 49 residues pruned to eliminate duplicates Z: 47 39.168 2.200 0.797 0.589 0.870 0.630 CB 1.542 47 residues pruned to eliminate duplicates Z: 26 41.500 2.129 0.928 0.879 0.960 0.760 CA 1.528 26 residues pruned to eliminate duplicates Z: 10 4.048 1.630 -0.061 0.499 0.889 0.667 N 0.994 Z: 11 8.542 1.813 0.497 0.467 0.800 0.500 CB 1.286 10 residues pruned to eliminate duplicates Z: 48 43.131 2.146 0.910 0.679 0.915 0.596 CB 1.424 48 residues pruned to eliminate duplicates Z: 11 16.914 2.057 0.940 0.487 1.000 0.500 CB 1.358 11 residues pruned to eliminate duplicates Z: 26 48.105 2.178 1.082 0.912 1.000 0.760 CB 1.502 26 residues pruned to eliminate duplicates Z: 67 55.683 2.232 1.057 0.587 0.879 0.667 CB 1.563 67 residues pruned to eliminate duplicates Z: 27 55.472 2.329 1.146 0.882 1.000 0.577 CA 1.575 27 residues pruned to eliminate duplicates Z: 26 43.246 2.115 0.896 0.936 1.000 0.920 CA 1.502 26 residues pruned to eliminate duplicates Z: 28 49.521 2.139 1.262 0.897 0.926 0.741 CB 1.523 28 residues pruned to eliminate duplicates Z: 55 47.706 2.157 0.982 0.644 0.870 0.556 CB 1.524 55 residues pruned to eliminate duplicates Z: 18 15.794 2.059 0.671 0.467 0.882 0.588 CB 1.305 18 residues pruned to eliminate duplicates Z: 26 38.404 2.113 0.789 0.907 0.960 0.720 CA 1.504 26 residues pruned to eliminate duplicates Z: 51 55.347 2.332 0.996 0.654 0.920 0.580 CB 1.584 51 residues pruned to eliminate duplicates Z: 7 5.570 1.936 -0.269 0.836 1.000 0.833 CB 1.203 Z: 20 18.522 1.968 1.211 0.493 0.842 0.526 CB 1.167 20 residues pruned to eliminate duplicates Z: 8 12.993 2.053 0.763 0.536 0.857 0.714 CB 1.528 8 residues pruned to eliminate duplicates Z: 7 5.920 1.882 0.786 0.432 0.833 0.667 CB 0.925 7 residues pruned to eliminate duplicates Z: 73 67.430 2.294 1.160 0.621 0.875 0.694 CB 1.635 73 residues pruned to eliminate duplicates Z: 14 5.874 2.011 0.318 0.451 0.538 0.385 CB 1.199 14 residues pruned to eliminate duplicates Z: 54 53.279 2.192 1.091 0.693 0.887 0.736 CB 1.509 54 residues pruned to eliminate duplicates Z: 26 43.494 2.114 0.873 0.928 1.000 0.640 CA 1.538 26 residues pruned to eliminate duplicates Z: 15 31.512 2.267 0.855 0.893 0.929 0.500 CB 1.548 15 residues pruned to eliminate duplicates Z: 36 33.178 2.175 0.793 0.632 0.886 0.629 CB 1.434 36 residues pruned to eliminate duplicates Z: 26 43.382 2.164 0.968 0.918 1.000 0.880 CB 1.437 26 residues pruned to eliminate duplicates Z: 12 24.618 2.083 1.173 0.667 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 26 44.267 2.152 0.989 0.918 1.000 0.720 CB 1.458 26 residues pruned to eliminate duplicates Z: 11 10.008 1.811 0.804 0.490 0.800 0.600 CB 1.223 Z: 27 46.320 2.279 0.870 0.852 1.000 0.769 CA 1.577 27 residues pruned to eliminate duplicates Z: 16 21.035 1.921 0.620 0.871 0.933 0.467 CA 1.364 15 residues pruned to eliminate duplicates Z: 26 41.375 2.126 0.881 0.913 0.960 0.920 CA 1.525 26 residues pruned to eliminate duplicates Z: 51 55.021 2.316 1.109 0.659 0.900 0.680 CB 1.528 51 residues pruned to eliminate duplicates Z: 26 43.623 2.152 1.110 0.920 0.960 0.880 CB 1.410 26 residues pruned to eliminate duplicates Z: 27 38.079 2.076 0.935 0.841 0.962 0.769 CB 1.442 27 residues pruned to eliminate duplicates Z: 16 12.530 1.848 0.484 0.538 0.867 0.600 CB 1.312 10 residues pruned to eliminate duplicates Z: 16 14.386 1.900 0.781 0.375 0.867 0.533 CB 1.448 16 residues pruned to eliminate duplicates Z: 11 14.664 1.949 0.661 0.584 0.800 0.600 C 1.651 11 residues pruned to eliminate duplicates Z: 10 7.264 1.706 0.671 0.431 0.778 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 65 50.354 2.173 0.916 0.637 0.859 0.562 CB 1.548 65 residues pruned to eliminate duplicates Z: 26 47.787 2.164 1.121 0.888 1.000 0.600 CB 1.500 26 residues pruned to eliminate duplicates Z: 51 57.464 2.322 1.011 0.672 0.940 0.580 CB 1.580 51 residues pruned to eliminate duplicates Z: 13 22.061 2.151 1.122 0.539 0.917 0.583 CA 1.465 14 residues pruned to eliminate duplicates Z: 12 4.091 1.637 0.001 0.324 0.727 0.273 CB 1.255 Z: 42 45.914 2.179 1.045 0.706 0.927 0.585 CB 1.440 42 residues pruned to eliminate duplicates Z: 27 35.145 2.067 0.698 0.877 1.000 0.846 CB 1.427 27 residues pruned to eliminate duplicates Z: 11 8.679 1.846 0.017 0.552 1.000 0.700 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 24.530 2.293 1.316 0.698 0.857 0.714 CB 1.701 8 residues pruned to eliminate duplicates Z: 9 15.369 2.028 0.551 0.673 0.875 0.625 N 1.684 9 residues pruned to eliminate duplicates Z: 15 23.708 2.076 0.718 0.823 1.000 0.714 CA 1.343 15 residues pruned to eliminate duplicates Z: 25 44.375 2.180 0.848 0.939 0.958 0.833 CA 1.631 25 residues pruned to eliminate duplicates Z: 27 38.234 2.095 0.885 0.870 0.962 0.731 CA 1.442 27 residues pruned to eliminate duplicates Z: 26 53.926 2.351 1.028 0.851 0.960 0.440 CA 1.745 26 residues pruned to eliminate duplicates Z: 77 53.754 2.157 1.033 0.620 0.882 0.461 CB 1.424 77 residues pruned to eliminate duplicates Z: 68 48.217 2.160 0.917 0.595 0.910 0.642 CB 1.427 68 residues pruned to eliminate duplicates Z: 27 44.019 2.332 0.925 0.866 0.846 0.615 CB 1.664 27 residues pruned to eliminate duplicates Z: 23 40.876 2.126 1.062 0.895 0.955 0.500 CB 1.493 23 residues pruned to eliminate duplicates Z: 13 14.821 1.806 1.053 0.485 0.833 0.583 CB 1.406 13 residues pruned to eliminate duplicates Z: 26 43.591 2.114 0.906 0.919 1.000 0.760 CA 1.525 26 residues pruned to eliminate duplicates Z: 23 19.881 1.949 0.724 0.581 0.909 0.636 CB 1.283 23 residues pruned to eliminate duplicates Z: 29 22.316 2.075 0.471 0.530 0.893 0.321 CB 1.503 29 residues pruned to eliminate duplicates Z: 26 47.031 2.175 1.149 0.900 0.960 0.800 CB 1.498 26 residues pruned to eliminate duplicates Z: 64 54.189 2.107 1.099 0.671 0.905 0.619 CB 1.457 64 residues pruned to eliminate duplicates Z: 11 10.529 1.806 0.248 0.875 0.800 0.600 CA 1.342 Z: 15 23.638 2.024 0.686 0.862 1.000 0.571 CA 1.360 16 residues pruned to eliminate duplicates Z: 101 53.217 2.163 0.743 0.581 0.860 0.610 CB 1.518 101 residues pruned to eliminate duplicates Z: 10 5.909 1.993 -0.045 0.520 0.778 0.556 CB 1.304 10 residues pruned to eliminate duplicates Z: 27 39.385 2.081 1.000 0.883 0.923 0.769 CB 1.454 27 residues pruned to eliminate duplicates Z: 9 11.583 2.000 0.624 0.622 0.750 0.625 CB 1.499 9 residues pruned to eliminate duplicates Z: 26 51.192 2.261 1.082 0.902 0.920 0.640 CA 1.685 26 residues pruned to eliminate duplicates Z: 28 20.063 2.133 0.709 0.436 0.889 0.593 CB 1.273 Z: 36 43.183 2.175 1.036 0.694 0.886 0.686 CB 1.559 36 residues pruned to eliminate duplicates Z: 15 6.332 1.803 0.330 0.360 0.786 0.429 CB 1.045 6 residues pruned to eliminate duplicates Z: 74 68.842 2.282 1.148 0.617 0.877 0.575 CB 1.678 102 residues pruned to eliminate duplicates Z: 14 30.591 2.367 0.838 0.861 0.923 0.769 CB 1.553 14 residues pruned to eliminate duplicates Z: 27 51.771 2.288 1.082 0.866 1.000 0.769 CA 1.560 27 residues pruned to eliminate duplicates Z: 13 17.288 1.865 0.472 0.888 1.000 0.750 CB 1.309 13 residues pruned to eliminate duplicates Z: 27 35.179 2.094 0.746 0.911 0.962 0.846 CA 1.390 27 residues pruned to eliminate duplicates Z: 34 27.683 2.036 0.578 0.642 0.848 0.576 CB 1.548 45 residues pruned to eliminate duplicates Z: 26 36.138 2.107 0.706 0.905 0.960 0.840 CA 1.490 26 residues pruned to eliminate duplicates Z: 11 9.156 1.889 0.606 0.492 0.900 0.500 CB 1.069 11 residues pruned to eliminate duplicates Z: 25 42.576 2.079 1.035 0.890 1.000 0.542 CA 1.478 25 residues pruned to eliminate duplicates Z: 53 48.389 2.149 0.859 0.703 0.942 0.538 CB 1.482 53 residues pruned to eliminate duplicates Z: 13 16.450 1.828 0.506 0.917 0.917 0.750 CA 1.329 Z: 24 43.650 2.132 1.000 0.935 0.957 0.826 CA 1.555 24 residues pruned to eliminate duplicates Z: 59 52.504 2.216 1.102 0.583 0.879 0.569 CB 1.554 59 residues pruned to eliminate duplicates Z: 11 10.256 1.904 0.511 0.404 0.900 0.600 CB 1.387 11 residues pruned to eliminate duplicates Z: 16 4.957 1.653 0.660 0.345 0.600 0.467 CB 0.920 16 residues pruned to eliminate duplicates Z: 11 5.871 1.672 0.823 0.439 0.800 0.600 CB 0.810 11 residues pruned to eliminate duplicates Z: 52 53.567 2.213 1.065 0.615 0.882 0.588 CB 1.669 52 residues pruned to eliminate duplicates Z: 34 58.333 2.371 1.207 0.732 0.970 0.667 CB 1.625 34 residues pruned to eliminate duplicates Z: 25 57.265 2.371 1.133 0.878 1.000 0.583 CA 1.677 25 residues pruned to eliminate duplicates Z: 16 12.351 2.095 0.725 0.283 0.800 0.533 CA 1.409 16 residues pruned to eliminate duplicates Z: 26 38.038 2.119 0.792 0.914 0.960 0.840 CA 1.476 26 residues pruned to eliminate duplicates Z: 14 29.725 2.314 0.657 0.889 1.000 0.615 CB 1.548 14 residues pruned to eliminate duplicates Z: 7 4.680 1.763 0.565 0.281 0.667 0.333 CA 1.330 7 residues pruned to eliminate duplicates Z: 12 29.197 2.291 0.932 0.888 0.909 0.727 CB 1.576 12 residues pruned to eliminate duplicates Z: 27 40.686 2.093 0.846 0.919 1.000 0.962 CB 1.456 27 residues pruned to eliminate duplicates Z: 54 50.674 2.165 1.057 0.681 0.849 0.660 CB 1.558 54 residues pruned to eliminate duplicates Z: 59 30.675 1.955 0.680 0.570 0.845 0.655 CB 1.358 59 residues pruned to eliminate duplicates Z: 12 32.883 2.462 0.802 0.922 1.000 0.636 CB 1.572 12 residues pruned to eliminate duplicates Z: 27 41.464 2.066 1.036 0.871 0.923 0.654 CA 1.527 27 residues pruned to eliminate duplicates Z: 57 39.012 2.109 0.769 0.594 0.893 0.625 CB 1.430 57 residues pruned to eliminate duplicates Z: 7 12.037 2.030 0.533 0.875 0.833 0.333 CB 1.378 22 residues pruned to eliminate duplicates Z: 32 27.281 2.114 0.769 0.550 0.839 0.484 CB 1.487 33 residues pruned to eliminate duplicates Z: 8 5.328 1.890 0.086 0.337 0.714 0.571 N 1.641 Z: 15 12.530 1.903 0.318 0.513 0.929 0.500 CB 1.419 15 residues pruned to eliminate duplicates Z: 27 43.618 2.047 1.004 0.919 0.962 0.654 CB 1.528 27 residues pruned to eliminate duplicates Z: 8 15.698 2.046 1.334 0.809 1.000 1.000 CB 0.949 Z: 21 14.856 2.025 0.776 0.530 0.750 0.450 CB 1.196 21 residues pruned to eliminate duplicates Z: 26 44.766 2.148 0.947 0.922 1.000 0.680 CB 1.506 26 residues pruned to eliminate duplicates Z: 23 16.699 2.007 0.596 0.424 0.864 0.545 CB 1.393 23 residues pruned to eliminate duplicates Z: 11 17.974 2.455 0.528 0.531 0.900 0.500 CB 1.632 11 residues pruned to eliminate duplicates Z: 56 54.688 2.247 1.126 0.656 0.873 0.727 CB 1.531 56 residues pruned to eliminate duplicates Z: 28 46.025 2.258 0.881 0.860 1.000 0.630 CA 1.533 28 residues pruned to eliminate duplicates Z: 13 16.928 1.906 0.518 0.910 0.917 0.750 CB 1.306 13 residues pruned to eliminate duplicates Z: 72 66.266 2.304 1.046 0.634 0.873 0.648 CB 1.686 72 residues pruned to eliminate duplicates Z: 12 16.645 1.802 0.492 0.904 1.000 0.818 CA 1.329 12 residues pruned to eliminate duplicates Z: 7 3.062 1.735 0.401 0.186 0.667 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 63 52.169 2.144 0.953 0.680 0.887 0.613 CB 1.511 63 residues pruned to eliminate duplicates Z: 11 15.289 1.787 1.222 0.492 0.800 0.600 CB 1.533 11 residues pruned to eliminate duplicates Z: 12 13.154 1.712 0.423 0.907 1.000 0.727 CA 1.158 12 residues pruned to eliminate duplicates Z: 25 45.384 2.144 0.922 0.940 1.000 0.708 CB 1.561 25 residues pruned to eliminate duplicates Z: 13 17.531 1.868 0.731 0.882 0.917 0.833 CB 1.235 13 residues pruned to eliminate duplicates Z: 48 54.465 2.328 1.087 0.681 0.894 0.638 CB 1.549 48 residues pruned to eliminate duplicates Z: 12 7.666 1.934 0.182 0.450 0.818 0.364 CB 1.302 Z: 18 9.015 1.797 0.341 0.440 0.882 0.529 CB 1.095 18 residues pruned to eliminate duplicates Z: 13 18.988 1.932 0.642 0.837 1.000 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 15 12.369 1.945 0.273 0.598 0.929 0.643 CB 1.310 15 residues pruned to eliminate duplicates Z: 24 35.356 2.080 0.971 0.890 0.913 0.522 CB 1.417 24 residues pruned to eliminate duplicates Z: 12 25.763 2.423 0.627 0.906 0.909 0.364 CB 1.542 12 residues pruned to eliminate duplicates Z: 20 20.206 2.117 0.882 0.518 0.789 0.579 CB 1.447 20 residues pruned to eliminate duplicates Z: 36 32.081 2.172 1.066 0.454 0.829 0.657 CB 1.528 Z: 26 50.575 2.209 1.180 0.897 0.960 0.600 CB 1.567 26 residues pruned to eliminate duplicates Z: 26 47.270 2.267 0.942 0.884 1.000 0.680 CA 1.551 26 residues pruned to eliminate duplicates Z: 23 11.903 1.880 0.572 0.457 0.818 0.591 CB 1.096 23 residues pruned to eliminate duplicates Z: 54 52.434 2.179 1.025 0.664 0.906 0.547 CB 1.549 54 residues pruned to eliminate duplicates Z: 19 14.673 1.807 0.727 0.442 0.889 0.611 CB 1.324 19 residues pruned to eliminate duplicates Z: 6 2.927 1.261 0.513 0.338 0.800 0.400 CA 1.023 Z: 7 8.572 1.766 0.829 0.509 1.000 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 27 35.489 2.070 0.778 0.911 1.000 0.885 CA 1.340 27 residues pruned to eliminate duplicates Z: 9 6.239 1.826 0.498 0.345 0.750 0.250 CB 1.273 9 residues pruned to eliminate duplicates Z: 9 5.921 1.810 -0.233 0.654 1.000 0.750 CB 1.306 Z: 7 3.027 1.765 -0.395 0.591 0.833 0.833 CB 1.273 5 residues pruned to eliminate duplicates Z: 31 35.257 2.230 1.052 0.453 0.933 0.567 CB 1.582 30 residues pruned to eliminate duplicates Z: 75 43.530 2.111 0.793 0.551 0.838 0.595 CB 1.518 75 residues pruned to eliminate duplicates Z: 25 56.143 2.335 1.170 0.860 1.000 0.500 CA 1.663 25 residues pruned to eliminate duplicates Z: 26 55.282 2.341 1.129 0.903 0.960 0.400 CB 1.648 26 residues pruned to eliminate duplicates Z: 78 49.996 2.160 0.949 0.579 0.883 0.558 CB 1.420 78 residues pruned to eliminate duplicates Z: 14 8.452 2.005 0.455 0.440 0.692 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 26 46.652 2.124 1.030 0.925 0.960 0.720 CB 1.582 26 residues pruned to eliminate duplicates Z: 26 52.843 2.216 1.244 0.922 0.920 0.440 CB 1.624 26 residues pruned to eliminate duplicates Z: 34 43.204 2.199 0.957 0.789 0.939 0.545 CB 1.443 34 residues pruned to eliminate duplicates Z: 15 16.615 2.128 0.159 0.842 0.929 0.643 CA 1.444 15 residues pruned to eliminate duplicates Z: 52 52.219 2.178 0.978 0.663 0.902 0.686 CB 1.618 52 residues pruned to eliminate duplicates Z: 15 23.164 1.984 0.750 0.873 0.929 0.714 CA 1.398 15 residues pruned to eliminate duplicates Z: 24 28.336 2.035 0.540 0.839 0.957 0.739 CB 1.472 24 residues pruned to eliminate duplicates Z: 72 74.135 2.265 1.217 0.655 0.930 0.704 CB 1.632 109 residues pruned to eliminate duplicates Z: 65 61.591 2.275 1.099 0.652 0.922 0.594 CB 1.519 65 residues pruned to eliminate duplicates Z: 54 46.181 2.137 1.010 0.627 0.925 0.547 CB 1.417 54 residues pruned to eliminate duplicates Z: 26 52.928 2.362 1.072 0.873 0.920 0.520 CB 1.713 26 residues pruned to eliminate duplicates Z: 8 5.454 1.941 0.077 0.541 0.714 0.714 CB 1.327 Z: 14 13.821 1.977 0.491 0.469 0.923 0.692 CB 1.453 Z: 12 13.307 1.926 0.576 0.503 0.818 0.455 CB 1.611 12 residues pruned to eliminate duplicates Z: 13 6.170 1.817 -0.040 0.414 0.833 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 59 65.021 2.293 1.107 0.672 0.931 0.603 CB 1.619 59 residues pruned to eliminate duplicates Z: 13 17.449 1.946 0.953 0.751 0.917 0.500 CA 1.156 13 residues pruned to eliminate duplicates Z: 33 19.072 2.090 0.744 0.481 0.719 0.406 CB 1.311 33 residues pruned to eliminate duplicates Z: 27 37.142 2.092 0.706 0.901 1.000 0.923 CB 1.456 27 residues pruned to eliminate duplicates Z: 24 53.288 2.355 1.142 0.908 0.957 0.696 CA 1.636 24 residues pruned to eliminate duplicates Z: 20 31.515 2.144 0.691 0.865 0.947 0.842 CB 1.543 20 residues pruned to eliminate duplicates Z: 16 13.443 1.959 0.418 0.534 0.867 0.533 CB 1.394 14 residues pruned to eliminate duplicates Z: 17 16.177 2.073 0.372 0.511 0.875 0.688 CB 1.608 29 residues pruned to eliminate duplicates Z: 17 23.940 2.027 0.923 0.539 0.875 0.438 CB 1.688 17 residues pruned to eliminate duplicates Z: 45 59.951 2.317 1.078 0.744 0.955 0.591 CB 1.581 45 residues pruned to eliminate duplicates Z: 14 23.217 2.121 0.490 0.947 1.000 0.923 CA 1.408 14 residues pruned to eliminate duplicates Z: 15 14.217 1.817 0.538 0.553 0.929 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 12 17.267 2.019 0.777 0.608 0.909 0.364 CB 1.441 12 residues pruned to eliminate duplicates Z: 26 47.304 2.157 1.059 0.930 1.000 0.800 CB 1.489 26 residues pruned to eliminate duplicates Z: 13 15.220 2.219 0.543 0.475 0.917 0.583 CB 1.437 13 residues pruned to eliminate duplicates Z: 49 47.676 2.157 1.123 0.661 0.917 0.667 CB 1.412 49 residues pruned to eliminate duplicates Z: 17 13.428 1.757 0.650 0.427 0.938 0.750 CB 1.332 17 residues pruned to eliminate duplicates Z: 17 16.731 1.782 0.885 0.586 0.875 0.750 CB 1.311 16 residues pruned to eliminate duplicates Z: 16 13.065 1.616 0.454 0.868 0.933 0.533 CA 1.125 15 residues pruned to eliminate duplicates Z: 10 16.808 2.147 0.807 0.516 1.000 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 50 46.624 2.288 0.921 0.630 0.918 0.653 CB 1.461 50 residues pruned to eliminate duplicates Z: 8 3.425 1.832 -0.290 0.632 1.000 0.571 CB 0.879 Z: 27 54.749 2.324 1.204 0.882 0.923 0.500 CA 1.643 27 residues pruned to eliminate duplicates Z: 6 3.397 1.600 0.402 0.390 0.600 0.600 N 1.269 Z: 13 33.243 2.384 1.002 0.910 0.917 0.500 CB 1.556 13 residues pruned to eliminate duplicates Z: 96 51.895 2.146 0.751 0.600 0.842 0.642 CB 1.529 96 residues pruned to eliminate duplicates Z: 6 3.945 1.431 0.564 0.468 0.800 0.600 N 1.018 Z: 24 12.708 2.027 0.600 0.383 0.826 0.522 CB 1.121 24 residues pruned to eliminate duplicates Z: 19 21.977 2.071 0.892 0.558 0.778 0.500 CA 1.606 19 residues pruned to eliminate duplicates Z: 13 8.639 1.987 0.275 0.429 0.833 0.333 CB 1.271 Z: 17 12.230 1.842 0.093 0.634 0.938 0.625 CA 1.428 17 residues pruned to eliminate duplicates Z: 12 11.444 1.714 0.614 0.628 0.909 0.727 CB 1.216 11 residues pruned to eliminate duplicates Z: 53 42.888 2.105 0.831 0.664 0.923 0.577 CB 1.436 53 residues pruned to eliminate duplicates Z: 14 29.724 2.352 0.711 0.860 0.923 0.538 CB 1.632 14 residues pruned to eliminate duplicates Z: 20 13.886 1.991 0.201 0.688 0.842 0.526 CB 1.332 23 residues pruned to eliminate duplicates Z: 11 14.662 1.772 0.649 0.889 0.900 0.800 CA 1.269 11 residues pruned to eliminate duplicates Z: 11 9.336 1.741 0.841 0.613 0.900 0.800 N 0.919 10 residues pruned to eliminate duplicates Z: 7 6.545 1.880 -0.211 0.817 1.000 1.000 CB 1.367 8 residues pruned to eliminate duplicates Z: 26 47.983 2.173 1.042 0.938 1.000 0.800 CB 1.504 26 residues pruned to eliminate duplicates Z: 14 26.419 2.213 0.871 0.866 0.923 0.692 CA 1.403 14 residues pruned to eliminate duplicates Z: 12 13.900 1.812 0.260 0.914 1.000 0.818 CA 1.298 12 residues pruned to eliminate duplicates Z: 60 38.522 2.141 0.608 0.538 0.915 0.559 CB 1.533 60 residues pruned to eliminate duplicates Z: 6 5.423 1.926 -0.203 0.849 1.000 1.000 CB 1.171 6 residues pruned to eliminate duplicates Z: 14 9.861 1.684 0.500 0.454 0.846 0.538 CA 1.341 14 residues pruned to eliminate duplicates Z: 58 51.855 2.224 0.918 0.652 0.930 0.684 CB 1.503 58 residues pruned to eliminate duplicates Z: 11 14.662 2.221 0.687 0.546 0.900 0.500 CB 1.315 11 residues pruned to eliminate duplicates Z: 15 14.197 2.007 0.755 0.519 0.857 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 8 5.711 2.037 -0.170 0.608 0.857 0.571 CB 1.344 8 residues pruned to eliminate duplicates Z: 25 49.061 2.211 1.221 0.938 0.958 0.667 CB 1.480 25 residues pruned to eliminate duplicates Z: 8 4.150 1.773 0.303 0.459 0.571 0.429 N 1.239 Z: 27 45.015 2.062 1.053 0.922 1.000 0.808 CA 1.467 27 residues pruned to eliminate duplicates Z: 6 6.909 1.628 0.464 0.670 1.000 0.800 CA 1.109 6 residues pruned to eliminate duplicates Z: 26 36.878 2.025 0.732 0.951 1.000 0.880 CA 1.449 26 residues pruned to eliminate duplicates Z: 19 10.006 1.893 0.308 0.400 0.833 0.444 CA 1.270 19 residues pruned to eliminate duplicates Z: 48 56.524 2.309 1.047 0.713 0.915 0.702 CB 1.572 48 residues pruned to eliminate duplicates Z: 11 6.643 1.539 0.602 0.233 0.900 0.300 CA 1.291 11 residues pruned to eliminate duplicates Z: 7 5.753 1.873 0.538 0.237 0.833 0.500 CB 1.327 Z: 11 8.126 1.896 0.117 0.580 0.900 0.700 CB 1.248 Z: 14 17.301 2.206 0.422 0.522 1.000 0.462 CB 1.497 14 residues pruned to eliminate duplicates Z: 27 38.816 2.086 0.768 0.912 1.000 0.923 CB 1.463 27 residues pruned to eliminate duplicates Z: 6 3.601 1.603 -0.055 0.333 1.000 0.400 O 1.277 Z: 12 7.729 1.660 0.476 0.342 0.818 0.273 CA 1.380 Z: 8 6.140 1.747 0.359 0.608 0.714 0.714 CB 1.234 8 residues pruned to eliminate duplicates 6 1.132 1.370 -0.167 0.388 0.800 0.600 O 0.625 ? Z: 10 4.370 1.835 0.192 0.385 0.778 0.556 CB 0.969 Z: 6 5.433 1.889 -0.225 0.815 1.000 0.800 CB 1.261 Z: 28 18.774 2.161 0.534 0.476 0.815 0.556 CB 1.370 28 residues pruned to eliminate duplicates Z: 9 4.512 1.663 0.132 0.428 0.750 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 2.883 1.638 0.213 0.179 0.625 0.375 CB 1.209 Z: 68 65.331 2.290 1.092 0.641 0.881 0.642 CB 1.658 68 residues pruned to eliminate duplicates Z: 8 2.761 1.746 0.225 0.349 0.571 0.571 CB 1.005 Z: 14 13.540 1.747 0.223 0.914 1.000 0.923 CA 1.244 13 residues pruned to eliminate duplicates Z: 26 48.759 2.099 1.112 0.945 0.960 0.520 CB 1.586 26 residues pruned to eliminate duplicates Z: 10 4.571 2.018 -0.164 0.313 0.778 0.333 CB 1.428 10 residues pruned to eliminate duplicates Z: 49 58.273 2.301 1.121 0.681 0.917 0.646 CB 1.592 49 residues pruned to eliminate duplicates Z: 24 44.102 2.086 1.116 0.928 0.957 0.522 CA 1.525 24 residues pruned to eliminate duplicates Z: 13 10.658 1.722 0.174 0.804 1.000 0.500 CA 1.166 13 residues pruned to eliminate duplicates Z: 27 40.029 2.051 0.917 0.866 1.000 0.808 CB 1.461 27 residues pruned to eliminate duplicates Z: 20 9.602 1.745 0.393 0.360 0.842 0.579 CB 1.251 20 residues pruned to eliminate duplicates Z: 7 2.400 1.464 0.261 0.247 0.667 0.500 CB 1.067 Z: 21 44.727 2.193 1.256 0.869 0.900 0.400 CA 1.641 21 residues pruned to eliminate duplicates Z: 49 40.318 2.141 0.900 0.676 0.896 0.646 CB 1.358 49 residues pruned to eliminate duplicates Z: 7 2.453 1.178 0.263 0.575 0.833 0.500 CB 0.752 Z: 6 11.258 1.914 0.913 0.640 1.000 0.600 N 1.206 Z: 11 20.800 2.233 0.582 0.712 0.800 0.700 CB 1.920 11 residues pruned to eliminate duplicates Z: 23 24.516 1.998 1.191 0.476 0.864 0.545 CB 1.417 Z: 26 49.298 2.176 1.208 0.899 1.000 0.760 CB 1.467 26 residues pruned to eliminate duplicates Z: 7 4.294 1.489 -0.213 0.737 1.000 0.500 CB 1.211 Z: 9 3.899 1.692 0.087 0.470 0.875 0.500 CB 0.883 9 residues pruned to eliminate duplicates Z: 7 6.149 1.709 0.556 0.640 0.833 0.333 CB 0.994 Z: 8 5.902 1.661 0.216 0.447 0.857 0.429 CB 1.360 Z: 9 19.870 2.159 1.101 0.567 1.000 0.750 CB 1.452 9 residues pruned to eliminate duplicates Z: 15 19.348 2.052 0.540 0.798 1.000 0.643 CA 1.261 15 residues pruned to eliminate duplicates Z: 27 44.061 2.050 1.056 0.935 0.962 0.500 CB 1.486 27 residues pruned to eliminate duplicates Z: 6 15.348 2.088 0.748 0.801 1.000 0.800 CA 1.445 Z: 55 52.474 2.145 1.069 0.671 0.907 0.667 CB 1.514 55 residues pruned to eliminate duplicates Z: 29 13.664 2.029 0.448 0.369 0.821 0.393 CB 1.231 54 residues pruned to eliminate duplicates Z: 53 57.430 2.296 1.063 0.657 0.942 0.673 CB 1.543 53 residues pruned to eliminate duplicates Z: 9 13.860 1.793 0.840 0.674 0.875 0.625 CB 1.447 Z: 19 22.112 2.003 0.854 0.653 0.833 0.611 CB 1.461 19 residues pruned to eliminate duplicates Z: 41 46.877 2.214 1.118 0.679 0.875 0.550 CB 1.533 41 residues pruned to eliminate duplicates Z: 59 47.930 2.136 0.982 0.613 0.879 0.552 CB 1.518 59 residues pruned to eliminate duplicates Z: 8 6.348 1.709 0.095 0.569 1.000 0.429 N 1.200 Z: 6 9.541 1.741 0.700 0.661 1.000 0.800 CB 1.241 Z: 13 5.116 1.589 0.432 0.356 0.750 0.417 CB 1.011 Z: 8 6.358 1.619 0.124 0.548 1.000 0.571 CB 1.260 Z: 24 60.693 2.323 1.421 0.930 1.000 0.609 CA 1.574 24 residues pruned to eliminate duplicates Z: 46 28.458 2.114 0.867 0.436 0.778 0.511 CB 1.477 24 residues pruned to eliminate duplicates Z: 7 3.945 1.937 -0.184 0.393 1.000 0.500 CB 1.141 Z: 32 20.086 2.006 0.786 0.428 0.839 0.677 CB 1.293 32 residues pruned to eliminate duplicates Z: 8 3.032 1.260 0.301 0.356 1.000 0.429 CA 0.817 Z: 41 36.478 2.163 0.984 0.535 0.925 0.650 CB 1.403 41 residues pruned to eliminate duplicates Z: 8 3.278 1.541 -0.173 0.434 0.857 0.286 CB 1.214 5 residues pruned to eliminate duplicates 6 1.578 1.695 0.167 0.245 0.800 0.600 CB 0.599 ? Z: 19 18.304 2.082 0.554 0.564 0.889 0.500 CB 1.410 19 residues pruned to eliminate duplicates Z: 12 13.974 1.728 0.363 0.927 1.000 0.909 CA 1.253 Z: 55 44.907 2.074 0.821 0.676 0.907 0.630 CB 1.517 55 residues pruned to eliminate duplicates Z: 16 17.675 1.938 0.430 0.840 1.000 0.867 CA 1.229 16 residues pruned to eliminate duplicates Z: 14 4.420 1.647 0.124 0.255 0.692 0.231 CB 1.267 13 residues pruned to eliminate duplicates Z: 16 14.304 1.947 1.031 0.417 0.800 0.533 CB 1.273 16 residues pruned to eliminate duplicates Z: 10 5.394 1.713 0.266 0.354 0.778 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 4.385 1.834 0.097 0.265 1.000 0.429 CB 1.076 8 residues pruned to eliminate duplicates Z: 24 21.858 2.035 0.961 0.529 0.783 0.609 CB 1.419 24 residues pruned to eliminate duplicates Z: 49 49.671 2.304 0.937 0.620 0.938 0.646 CB 1.530 49 residues pruned to eliminate duplicates Z: 29 18.363 2.155 0.614 0.349 0.750 0.357 CA 1.566 29 residues pruned to eliminate duplicates Z: 6 9.939 1.814 0.322 0.675 1.000 0.800 CA 1.577 6 residues pruned to eliminate duplicates Z: 6 3.485 1.479 0.293 0.458 0.800 0.400 O 1.064 Z: 49 43.376 2.077 0.944 0.677 0.896 0.542 CB 1.471 49 residues pruned to eliminate duplicates Z: 6 5.666 1.851 0.296 0.487 0.800 0.600 CB 1.337 7 1.702 1.447 0.467 0.440 0.667 0.333 N 0.523 ? Z: 10 12.367 2.090 0.497 0.567 1.000 0.444 CB 1.235 Z: 12 3.525 1.589 0.258 0.358 0.727 0.364 CB 0.852 12 residues pruned to eliminate duplicates Z: 51 45.220 2.092 1.071 0.666 0.900 0.540 CB 1.406 51 residues pruned to eliminate duplicates Z: 12 7.731 1.736 0.902 0.346 0.727 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 16 22.802 1.972 0.884 0.835 0.933 0.467 CA 1.272 15 residues pruned to eliminate duplicates Z: 23 14.188 1.884 0.588 0.448 0.773 0.455 CB 1.381 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.593 1.663 0.673 0.402 0.833 0.500 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 4.511 1.541 0.671 0.462 1.000 1.000 N 0.815 6 residues pruned to eliminate duplicates Z: 25 29.625 2.203 0.917 0.429 0.958 0.625 CA 1.608 25 residues pruned to eliminate duplicates Z: 25 24.531 2.191 0.858 0.387 0.958 0.542 CB 1.446 25 residues pruned to eliminate duplicates Z: 36 28.130 2.114 0.660 0.518 0.914 0.600 CA 1.456 36 residues pruned to eliminate duplicates Z: 80 65.244 2.276 1.015 0.591 0.911 0.557 CB 1.610 80 residues pruned to eliminate duplicates Z: 23 26.286 2.154 1.077 0.436 0.864 0.591 CB 1.550 23 residues pruned to eliminate duplicates Z: 27 24.057 2.117 0.950 0.427 0.846 0.615 CA 1.458 27 residues pruned to eliminate duplicates Z: 25 22.997 2.211 0.827 0.375 0.917 0.542 CB 1.449 25 residues pruned to eliminate duplicates Z: 19 12.989 2.073 0.747 0.373 0.833 0.667 CB 1.162 19 residues pruned to eliminate duplicates Z: 19 27.684 2.159 1.152 0.438 0.944 0.667 CB 1.585 19 residues pruned to eliminate duplicates Z: 19 16.757 2.080 0.775 0.402 0.833 0.667 CB 1.423 19 residues pruned to eliminate duplicates Z: 11 22.613 2.169 1.283 0.482 1.000 0.800 CA 1.471 11 residues pruned to eliminate duplicates Z: 77 65.366 2.263 1.112 0.592 0.882 0.645 CB 1.630 77 residues pruned to eliminate duplicates Z: 19 23.009 2.091 0.952 0.434 0.889 0.500 CB 1.600 19 residues pruned to eliminate duplicates Z: 73 67.971 2.248 1.217 0.641 0.917 0.653 CB 1.537 73 residues pruned to eliminate duplicates Z: 21 27.000 2.124 1.126 0.425 0.950 0.600 CB 1.521 21 residues pruned to eliminate duplicates Z: 18 24.909 2.100 1.285 0.420 0.941 0.647 CB 1.453 18 residues pruned to eliminate duplicates Z: 26 25.259 2.120 0.994 0.436 0.880 0.600 CA 1.450 26 residues pruned to eliminate duplicates Z: 19 10.918 2.015 0.667 0.216 0.778 0.444 CA 1.376 19 residues pruned to eliminate duplicates Z: 78 66.253 2.227 1.190 0.577 0.896 0.558 CB 1.604 78 residues pruned to eliminate duplicates Z: 46 56.058 2.242 1.202 0.663 0.889 0.667 CB 1.638 46 residues pruned to eliminate duplicates Z: 82 63.618 2.232 1.083 0.568 0.901 0.654 CB 1.579 82 residues pruned to eliminate duplicates Z: 63 54.378 2.209 1.047 0.598 0.871 0.565 CB 1.597 63 residues pruned to eliminate duplicates Z: 37 58.098 2.366 1.150 0.705 0.917 0.694 CB 1.723 37 residues pruned to eliminate duplicates Z: 62 50.637 2.196 1.026 0.542 0.885 0.508 CB 1.580 62 residues pruned to eliminate duplicates Z: 60 60.503 2.249 1.087 0.625 0.898 0.746 CB 1.661 60 residues pruned to eliminate duplicates Z: 72 71.267 2.283 1.232 0.629 0.873 0.634 CB 1.683 72 residues pruned to eliminate duplicates Z: 53 61.161 2.263 1.140 0.646 0.904 0.596 CB 1.690 53 residues pruned to eliminate duplicates Z: 73 68.718 2.282 1.203 0.608 0.875 0.597 CB 1.661 73 residues pruned to eliminate duplicates Z: 67 58.226 2.245 1.081 0.598 0.879 0.576 CB 1.590 67 residues pruned to eliminate duplicates Z: 59 59.417 2.220 1.121 0.630 0.897 0.517 CB 1.635 59 residues pruned to eliminate duplicates Z: 32 70.187 2.430 1.343 0.783 0.968 0.742 CB 1.783 32 residues pruned to eliminate duplicates Z: 39 58.254 2.337 1.140 0.645 0.974 0.579 CB 1.694 39 residues pruned to eliminate duplicates Z: 54 65.497 2.254 1.196 0.681 0.943 0.623 CB 1.631 54 residues pruned to eliminate duplicates Z: 70 72.226 2.262 1.231 0.623 0.913 0.638 CB 1.680 70 residues pruned to eliminate duplicates Z: 77 62.440 2.266 1.045 0.563 0.908 0.566 CB 1.602 77 residues pruned to eliminate duplicates Z: 74 65.555 2.264 1.150 0.588 0.890 0.658 CB 1.627 74 residues pruned to eliminate duplicates Z: 70 68.354 2.276 1.145 0.609 0.913 0.652 CB 1.664 70 residues pruned to eliminate duplicates Z: 81 64.110 2.268 1.019 0.570 0.875 0.613 CB 1.672 81 residues pruned to eliminate duplicates Z: 59 60.287 2.243 1.171 0.610 0.914 0.586 CB 1.603 59 residues pruned to eliminate duplicates Z: 73 70.685 2.331 1.157 0.585 0.875 0.611 CB 1.745 73 residues pruned to eliminate duplicates Z: 68 60.802 2.262 1.063 0.590 0.881 0.612 CB 1.657 68 residues pruned to eliminate duplicates Z: 80 71.997 2.268 1.252 0.599 0.861 0.671 CB 1.677 80 residues pruned to eliminate duplicates Z: 81 64.293 2.268 1.114 0.565 0.900 0.663 CB 1.565 81 residues pruned to eliminate duplicates Z: 82 72.841 2.296 1.151 0.589 0.889 0.605 CB 1.693 82 residues pruned to eliminate duplicates Z: 77 72.321 2.298 1.157 0.600 0.908 0.684 CB 1.675 77 residues pruned to eliminate duplicates Z: 89 66.468 2.242 1.055 0.557 0.898 0.591 CB 1.621 89 residues pruned to eliminate duplicates Z: 45 70.095 2.324 1.291 0.724 0.932 0.727 CB 1.739 45 residues pruned to eliminate duplicates Z: 57 62.552 2.264 1.106 0.674 0.929 0.607 CB 1.609 57 residues pruned to eliminate duplicates Z: 42 61.288 2.308 1.198 0.703 0.927 0.732 CB 1.692 42 residues pruned to eliminate duplicates Z: 76 67.810 2.288 1.100 0.596 0.893 0.573 CB 1.665 76 residues pruned to eliminate duplicates Z: 55 63.522 2.302 1.097 0.657 0.907 0.574 CB 1.705 55 residues pruned to eliminate duplicates Z: 65 65.319 2.249 1.193 0.622 0.906 0.656 CB 1.628 65 residues pruned to eliminate duplicates Z: 59 62.317 2.215 1.212 0.621 0.931 0.483 CB 1.600 59 residues pruned to eliminate duplicates Z: 76 69.269 2.280 1.162 0.594 0.893 0.613 CB 1.661 76 residues pruned to eliminate duplicates Z: 80 68.778 2.268 1.129 0.577 0.911 0.570 CB 1.633 80 residues pruned to eliminate duplicates Z: 76 53.810 2.206 1.002 0.575 0.867 0.600 CB 1.511 76 residues pruned to eliminate duplicates Z: 59 64.633 2.246 1.141 0.636 0.931 0.690 CB 1.669 59 residues pruned to eliminate duplicates Z: 75 70.379 2.278 1.171 0.628 0.905 0.527 CB 1.619 75 residues pruned to eliminate duplicates Z: 12 26.567 2.254 1.174 0.643 0.909 0.727 CB 1.573 12 residues pruned to eliminate duplicates Z: 15 26.334 2.231 0.804 0.552 0.929 0.643 CB 1.790 15 residues pruned to eliminate duplicates Z: 72 63.538 2.269 1.104 0.621 0.915 0.634 CB 1.539 72 residues pruned to eliminate duplicates Z: 74 62.327 2.240 1.052 0.587 0.863 0.630 CB 1.691 74 residues pruned to eliminate duplicates Z: 73 61.252 2.278 1.010 0.624 0.861 0.556 CB 1.629 73 residues pruned to eliminate duplicates Z: 80 65.438 2.256 1.080 0.621 0.886 0.658 CB 1.580 80 residues pruned to eliminate duplicates Z: 48 62.217 2.278 1.237 0.709 0.851 0.681 CB 1.731 48 residues pruned to eliminate duplicates Z: 9 5.050 1.697 0.658 0.200 0.750 0.625 CA 1.209 Z: 78 64.946 2.235 1.099 0.608 0.909 0.675 CB 1.566 87 residues pruned to eliminate duplicates Z: 83 64.701 2.264 1.053 0.582 0.878 0.610 CB 1.618 83 residues pruned to eliminate duplicates Z: 63 54.569 2.241 1.111 0.592 0.839 0.565 CB 1.599 63 residues pruned to eliminate duplicates Z: 50 62.440 2.272 1.166 0.695 0.898 0.714 CB 1.689 50 residues pruned to eliminate duplicates Z: 81 63.810 2.269 1.184 0.607 0.825 0.637 CB 1.576 81 residues pruned to eliminate duplicates Z: 20 25.361 2.234 0.812 0.546 0.789 0.526 CA 1.741 20 residues pruned to eliminate duplicates Z: 30 34.557 2.262 0.741 0.613 0.828 0.690 CB 1.770 30 residues pruned to eliminate duplicates Z: 20 27.353 2.270 1.115 0.567 0.737 0.526 CB 1.664 20 residues pruned to eliminate duplicates Z: 37 26.739 2.153 0.744 0.503 0.806 0.556 CB 1.469 37 residues pruned to eliminate duplicates Z: 79 63.331 2.185 1.120 0.603 0.897 0.641 CB 1.563 79 residues pruned to eliminate duplicates Z: 20 26.826 2.231 0.894 0.559 0.842 0.632 CB 1.632 20 residues pruned to eliminate duplicates Z: 19 30.182 2.255 1.158 0.613 0.833 0.611 CB 1.576 19 residues pruned to eliminate duplicates Z: 20 26.924 2.228 1.006 0.577 0.789 0.579 CB 1.625 20 residues pruned to eliminate duplicates Z: 11 19.869 2.329 0.947 0.489 0.800 0.500 CA 1.752 11 residues pruned to eliminate duplicates Z: 14 15.447 2.028 0.911 0.458 0.846 0.538 CA 1.363 14 residues pruned to eliminate duplicates Z: 12 25.389 2.264 1.224 0.531 1.000 0.455 CB 1.474 18 residues pruned to eliminate duplicates Z: 22 29.566 2.172 1.049 0.602 0.810 0.619 CB 1.625 22 residues pruned to eliminate duplicates Z: 22 29.406 2.177 1.142 0.609 0.810 0.571 CB 1.532 22 residues pruned to eliminate duplicates Z: 21 31.850 2.183 1.196 0.593 0.850 0.650 CB 1.599 21 residues pruned to eliminate duplicates Z: 10 20.345 2.262 1.126 0.540 0.889 0.333 CB 1.526 10 residues pruned to eliminate duplicates Z: 12 21.746 2.245 1.018 0.543 0.818 0.636 CA 1.697 12 residues pruned to eliminate duplicates Z: 16 11.888 2.055 0.607 0.385 0.867 0.467 CB 1.212 16 residues pruned to eliminate duplicates Z: 25 22.461 2.088 0.727 0.646 0.792 0.500 CB 1.402 25 residues pruned to eliminate duplicates Z: 6 4.378 1.618 1.189 0.229 0.800 0.200 CB 0.948 6 residues pruned to eliminate duplicates Z: 59 54.831 2.273 0.982 0.601 0.897 0.517 CB 1.619 59 residues pruned to eliminate duplicates Z: 59 54.476 2.281 0.997 0.601 0.914 0.534 CB 1.561 59 residues pruned to eliminate duplicates Z: 77 52.178 2.150 0.993 0.546 0.895 0.553 CB 1.493 77 residues pruned to eliminate duplicates Z: 54 51.821 2.257 0.913 0.600 0.925 0.604 CB 1.621 54 residues pruned to eliminate duplicates Z: 54 49.258 2.281 0.882 0.637 0.868 0.698 CB 1.598 54 residues pruned to eliminate duplicates Z: 51 56.042 2.321 1.051 0.661 0.920 0.640 CB 1.560 51 residues pruned to eliminate duplicates Z: 35 62.041 2.437 1.174 0.775 0.971 0.706 CB 1.624 35 residues pruned to eliminate duplicates Z: 57 56.428 2.298 1.070 0.621 0.929 0.607 CB 1.523 57 residues pruned to eliminate duplicates Z: 51 55.858 2.337 1.063 0.651 0.900 0.600 CB 1.582 51 residues pruned to eliminate duplicates Z: 55 51.260 2.265 0.986 0.604 0.889 0.667 CB 1.580 55 residues pruned to eliminate duplicates Z: 76 49.876 2.144 0.933 0.566 0.893 0.600 CB 1.459 76 residues pruned to eliminate duplicates Z: 48 60.761 2.341 1.165 0.688 0.936 0.617 CB 1.572 48 residues pruned to eliminate duplicates Z: 54 57.037 2.277 1.058 0.627 0.925 0.679 CB 1.605 54 residues pruned to eliminate duplicates Z: 51 59.002 2.331 1.119 0.643 0.940 0.600 CB 1.572 51 residues pruned to eliminate duplicates Z: 68 52.824 2.192 0.981 0.606 0.910 0.657 CB 1.477 68 residues pruned to eliminate duplicates Z: 57 47.897 2.257 1.013 0.598 0.857 0.643 CB 1.498 57 residues pruned to eliminate duplicates Z: 36 57.747 2.421 1.042 0.742 0.943 0.600 CB 1.685 36 residues pruned to eliminate duplicates Z: 56 55.634 2.295 0.955 0.618 0.909 0.564 CB 1.645 56 residues pruned to eliminate duplicates Z: 57 51.317 2.261 1.010 0.631 0.893 0.696 CB 1.495 57 residues pruned to eliminate duplicates Z: 35 64.340 2.413 1.201 0.774 1.000 0.706 CB 1.630 35 residues pruned to eliminate duplicates Z: 36 60.035 2.421 1.080 0.748 0.943 0.714 CB 1.713 36 residues pruned to eliminate duplicates Z: 54 60.422 2.262 1.087 0.665 0.925 0.604 CB 1.633 54 residues pruned to eliminate duplicates Z: 51 57.603 2.338 1.070 0.648 0.920 0.660 CB 1.593 51 residues pruned to eliminate duplicates Z: 49 54.232 2.333 1.056 0.679 0.917 0.604 CB 1.510 49 residues pruned to eliminate duplicates Z: 52 58.443 2.317 1.117 0.647 0.941 0.667 CB 1.546 52 residues pruned to eliminate duplicates Z: 56 53.185 2.240 1.048 0.630 0.909 0.673 CB 1.521 56 residues pruned to eliminate duplicates Z: 51 56.328 2.324 1.054 0.643 0.940 0.700 CB 1.553 51 residues pruned to eliminate duplicates Z: 58 46.781 2.242 0.925 0.608 0.912 0.632 CB 1.421 58 residues pruned to eliminate duplicates Z: 52 54.649 2.312 1.000 0.639 0.941 0.686 CB 1.544 52 residues pruned to eliminate duplicates Z: 35 59.228 2.416 1.131 0.764 0.912 0.559 CB 1.712 35 residues pruned to eliminate duplicates Z: 52 53.496 2.280 1.060 0.640 0.941 0.667 CB 1.487 52 residues pruned to eliminate duplicates Z: 52 55.379 2.319 1.069 0.641 0.922 0.647 CB 1.537 52 residues pruned to eliminate duplicates Z: 52 57.147 2.310 1.160 0.638 0.922 0.627 CB 1.529 52 residues pruned to eliminate duplicates Z: 50 56.998 2.325 1.055 0.680 0.898 0.714 CB 1.608 50 residues pruned to eliminate duplicates Z: 35 60.111 2.420 1.107 0.746 0.941 0.676 CB 1.724 35 residues pruned to eliminate duplicates Z: 67 56.681 2.198 1.023 0.624 0.924 0.667 CB 1.510 70 residues pruned to eliminate duplicates Z: 28 55.136 2.304 1.128 0.833 1.000 0.593 CA 1.624 28 residues pruned to eliminate duplicates Z: 54 59.194 2.290 1.089 0.650 0.925 0.585 CB 1.599 54 residues pruned to eliminate duplicates Z: 71 58.243 2.230 0.974 0.643 0.929 0.500 CB 1.490 71 residues pruned to eliminate duplicates Z: 76 54.961 2.193 0.877 0.577 0.933 0.560 CB 1.533 76 residues pruned to eliminate duplicates Z: 55 55.564 2.308 0.959 0.653 0.926 0.630 CB 1.567 55 residues pruned to eliminate duplicates Z: 48 61.902 2.337 1.111 0.683 0.915 0.638 CB 1.692 48 residues pruned to eliminate duplicates Z: 14 23.319 2.094 0.960 0.583 0.923 0.615 CB 1.576 14 residues pruned to eliminate duplicates Z: 17 19.023 2.032 1.197 0.472 0.875 0.562 CB 1.253 17 residues pruned to eliminate duplicates Z: 21 21.414 2.082 0.923 0.523 0.850 0.600 CB 1.375 21 residues pruned to eliminate duplicates Z: 17 18.508 2.080 1.065 0.477 0.875 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 48 59.767 2.324 1.064 0.723 0.915 0.617 CB 1.625 48 residues pruned to eliminate duplicates Z: 51 57.887 2.313 1.096 0.682 0.940 0.740 CB 1.519 71 residues pruned to eliminate duplicates Z: 6 3.993 1.484 0.507 0.295 0.800 0.600 C 1.255 6 residues pruned to eliminate duplicates Z: 19 15.183 1.973 0.831 0.462 0.944 0.333 CB 1.090 19 residues pruned to eliminate duplicates Z: 20 18.523 2.023 0.832 0.525 0.895 0.474 CB 1.251 20 residues pruned to eliminate duplicates Z: 15 8.604 1.879 0.849 0.380 0.786 0.571 CB 0.957 15 residues pruned to eliminate duplicates Z: 47 24.946 2.117 0.641 0.478 0.826 0.478 CB 1.310 47 residues pruned to eliminate duplicates Z: 20 25.224 2.131 0.884 0.592 0.947 0.789 CB 1.394 20 residues pruned to eliminate duplicates Z: 21 15.486 2.018 0.748 0.556 0.800 0.500 CB 1.162 21 residues pruned to eliminate duplicates Z: 20 21.033 2.063 0.908 0.589 0.842 0.632 CB 1.336 20 residues pruned to eliminate duplicates Z: 24 21.694 2.026 0.929 0.509 0.870 0.609 CB 1.319 24 residues pruned to eliminate duplicates Z: 46 22.236 2.067 0.532 0.495 0.800 0.511 CB 1.315 46 residues pruned to eliminate duplicates Z: 13 19.222 2.250 1.025 0.477 0.917 0.500 CB 1.360 13 residues pruned to eliminate duplicates Z: 19 13.019 2.073 0.896 0.325 0.722 0.278 CB 1.310 19 residues pruned to eliminate duplicates Z: 26 21.663 2.094 0.941 0.455 0.880 0.480 CB 1.268 26 residues pruned to eliminate duplicates Z: 21 19.858 2.092 0.865 0.413 0.800 0.400 CB 1.558 21 residues pruned to eliminate duplicates Z: 38 27.848 2.177 0.616 0.571 0.838 0.378 CB 1.451 38 residues pruned to eliminate duplicates Z: 20 16.236 2.225 0.677 0.396 0.737 0.474 CB 1.511 20 residues pruned to eliminate duplicates Z: 24 14.594 2.120 0.634 0.384 0.739 0.304 CB 1.345 24 residues pruned to eliminate duplicates Z: 48 34.401 2.094 0.851 0.542 0.872 0.532 CB 1.424 48 residues pruned to eliminate duplicates Z: 26 21.364 2.015 0.726 0.631 0.800 0.480 CB 1.358 26 residues pruned to eliminate duplicates Z: 33 22.908 2.010 0.688 0.534 0.812 0.312 CB 1.421 33 residues pruned to eliminate duplicates Z: 23 30.296 2.121 0.810 0.708 0.955 0.500 CB 1.458 23 residues pruned to eliminate duplicates Z: 15 19.468 1.901 0.707 0.854 0.857 0.571 CB 1.382 14 residues pruned to eliminate duplicates Z: 14 20.316 1.863 0.762 0.864 0.923 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 26 23.385 2.053 0.642 0.630 0.880 0.360 CB 1.395 26 residues pruned to eliminate duplicates Z: 15 16.708 1.897 0.523 0.720 0.857 0.286 CB 1.477 15 residues pruned to eliminate duplicates Z: 28 26.905 2.022 0.746 0.584 0.926 0.370 CB 1.461 28 residues pruned to eliminate duplicates Z: 22 24.876 2.139 0.590 0.669 0.905 0.429 CB 1.509 22 residues pruned to eliminate duplicates Z: 38 30.947 2.110 0.719 0.582 0.946 0.405 CB 1.370 38 residues pruned to eliminate duplicates Z: 25 19.247 2.006 0.744 0.538 0.875 0.458 CB 1.236 25 residues pruned to eliminate duplicates Z: 13 18.995 1.832 0.930 0.880 0.833 0.667 CA 1.348 13 residues pruned to eliminate duplicates Z: 19 16.410 1.863 0.716 0.740 0.778 0.444 CB 1.254 19 residues pruned to eliminate duplicates Z: 19 22.205 1.962 0.893 0.733 0.833 0.444 CB 1.371 19 residues pruned to eliminate duplicates Z: 15 26.293 1.807 0.977 0.925 1.000 0.429 CB 1.380 14 residues pruned to eliminate duplicates Z: 7 8.401 1.745 0.954 0.439 0.833 0.500 N 1.285 7 residues pruned to eliminate duplicates Z: 9 13.221 2.186 0.971 0.469 0.875 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 61 48.552 2.139 0.954 0.631 0.900 0.717 CB 1.474 61 residues pruned to eliminate duplicates Z: 63 47.753 2.184 0.821 0.621 0.887 0.694 CB 1.533 63 residues pruned to eliminate duplicates Z: 57 55.851 2.206 1.028 0.646 0.929 0.750 CB 1.568 57 residues pruned to eliminate duplicates Z: 54 49.137 2.197 0.895 0.649 0.906 0.755 CB 1.558 54 residues pruned to eliminate duplicates Z: 59 47.462 2.164 0.821 0.627 0.914 0.621 CB 1.536 59 residues pruned to eliminate duplicates Z: 59 51.154 2.166 0.898 0.626 0.931 0.672 CB 1.558 59 residues pruned to eliminate duplicates Z: 23 12.359 1.861 0.744 0.269 0.864 0.591 CB 1.223 23 residues pruned to eliminate duplicates Z: 57 51.622 2.163 0.987 0.634 0.911 0.750 CB 1.555 57 residues pruned to eliminate duplicates Z: 43 45.450 2.186 0.919 0.688 0.929 0.714 CB 1.515 43 residues pruned to eliminate duplicates Z: 37 50.198 2.202 1.030 0.740 0.972 0.778 CB 1.553 37 residues pruned to eliminate duplicates Z: 57 51.990 2.170 1.001 0.658 0.911 0.696 CB 1.517 57 residues pruned to eliminate duplicates Z: 59 46.061 2.209 0.868 0.613 0.862 0.638 CB 1.527 59 residues pruned to eliminate duplicates Z: 53 52.021 2.194 1.061 0.649 0.885 0.712 CB 1.569 53 residues pruned to eliminate duplicates Z: 49 52.090 2.193 1.033 0.697 0.896 0.646 CB 1.573 49 residues pruned to eliminate duplicates Z: 57 49.435 2.125 0.996 0.603 0.875 0.661 CB 1.613 57 residues pruned to eliminate duplicates Z: 61 49.858 2.199 0.931 0.619 0.867 0.683 CB 1.562 61 residues pruned to eliminate duplicates Z: 68 53.369 2.203 0.942 0.629 0.896 0.627 CB 1.507 68 residues pruned to eliminate duplicates Z: 56 56.506 2.212 1.037 0.654 0.927 0.709 CB 1.581 56 residues pruned to eliminate duplicates Z: 54 51.598 2.182 1.057 0.655 0.906 0.623 CB 1.510 54 residues pruned to eliminate duplicates Z: 54 51.031 2.165 0.931 0.651 0.925 0.585 CB 1.575 54 residues pruned to eliminate duplicates Z: 58 52.127 2.147 1.040 0.643 0.930 0.614 CB 1.483 58 residues pruned to eliminate duplicates Z: 42 47.119 2.181 1.041 0.678 0.927 0.683 CB 1.514 42 residues pruned to eliminate duplicates Z: 56 51.992 2.197 1.020 0.626 0.909 0.691 CB 1.544 56 residues pruned to eliminate duplicates Z: 55 47.316 2.150 0.969 0.646 0.889 0.574 CB 1.493 55 residues pruned to eliminate duplicates Z: 49 53.223 2.196 1.044 0.669 0.938 0.625 CB 1.562 49 residues pruned to eliminate duplicates Z: 39 48.402 2.177 0.928 0.677 0.974 0.553 CA 1.632 39 residues pruned to eliminate duplicates Z: 56 49.202 2.159 0.963 0.647 0.909 0.636 CB 1.500 56 residues pruned to eliminate duplicates Z: 58 48.416 2.174 0.963 0.627 0.877 0.596 CB 1.520 58 residues pruned to eliminate duplicates Z: 43 49.541 2.163 1.136 0.656 0.952 0.595 CB 1.503 43 residues pruned to eliminate duplicates Z: 54 56.580 2.189 1.101 0.688 0.925 0.660 CB 1.539 54 residues pruned to eliminate duplicates Z: 56 53.909 2.187 1.019 0.655 0.909 0.655 CB 1.567 56 residues pruned to eliminate duplicates Z: 59 51.459 2.182 1.036 0.632 0.897 0.569 CB 1.498 59 residues pruned to eliminate duplicates Z: 57 56.265 2.194 1.071 0.673 0.911 0.643 CB 1.550 57 residues pruned to eliminate duplicates Z: 60 46.138 2.129 0.951 0.592 0.864 0.525 CB 1.532 60 residues pruned to eliminate duplicates Z: 60 48.449 2.162 1.000 0.601 0.881 0.593 CB 1.503 60 residues pruned to eliminate duplicates Z: 63 51.485 2.185 1.033 0.623 0.871 0.581 CB 1.505 63 residues pruned to eliminate duplicates Z: 58 52.840 2.169 1.084 0.643 0.912 0.614 CB 1.485 58 residues pruned to eliminate duplicates Z: 58 53.457 2.191 1.043 0.642 0.895 0.561 CB 1.548 58 residues pruned to eliminate duplicates Z: 53 52.099 2.158 1.098 0.643 0.904 0.500 CB 1.545 53 residues pruned to eliminate duplicates Z: 77 50.985 2.155 0.936 0.608 0.868 0.553 CB 1.457 77 residues pruned to eliminate duplicates Z: 59 53.784 2.171 1.031 0.649 0.897 0.707 CB 1.555 59 residues pruned to eliminate duplicates Z: 53 54.766 2.210 1.128 0.687 0.923 0.673 CB 1.473 53 residues pruned to eliminate duplicates Z: 56 56.680 2.187 1.094 0.663 0.945 0.582 CB 1.518 56 residues pruned to eliminate duplicates Z: 52 54.514 2.186 1.067 0.654 0.941 0.569 CB 1.556 52 residues pruned to eliminate duplicates Z: 49 55.207 2.210 1.240 0.698 0.875 0.604 CB 1.535 49 residues pruned to eliminate duplicates Z: 11 8.002 1.915 0.428 0.345 0.800 0.500 CB 1.369 11 residues pruned to eliminate duplicates Z: 10 3.865 1.636 0.101 0.386 0.778 0.444 CB 1.038 10 residues pruned to eliminate duplicates Z: 60 49.945 2.218 0.947 0.619 0.881 0.559 CB 1.526 60 residues pruned to eliminate duplicates Z: 64 48.861 2.153 0.990 0.623 0.873 0.603 CB 1.466 64 residues pruned to eliminate duplicates Z: 61 55.329 2.175 1.112 0.673 0.867 0.600 CB 1.529 61 residues pruned to eliminate duplicates Z: 12 12.610 2.139 0.640 0.615 0.727 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 24 21.181 2.123 0.744 0.500 0.783 0.478 CB 1.525 24 residues pruned to eliminate duplicates Z: 63 56.338 2.178 1.104 0.641 0.855 0.645 CB 1.600 63 residues pruned to eliminate duplicates Z: 65 53.034 2.142 1.005 0.646 0.922 0.531 CB 1.461 65 residues pruned to eliminate duplicates Z: 23 20.454 2.192 0.732 0.490 0.773 0.545 CB 1.501 23 residues pruned to eliminate duplicates Z: 26 21.113 2.097 0.769 0.527 0.800 0.640 CB 1.385 26 residues pruned to eliminate duplicates Z: 72 54.757 2.176 1.088 0.644 0.873 0.620 CB 1.431 72 residues pruned to eliminate duplicates Z: 19 21.293 2.187 0.936 0.546 0.778 0.611 CB 1.457 19 residues pruned to eliminate duplicates Z: 40 29.473 2.169 0.482 0.579 0.897 0.513 CB 1.515 40 residues pruned to eliminate duplicates Z: 18 12.814 2.055 0.481 0.410 0.824 0.471 CB 1.363 18 residues pruned to eliminate duplicates Z: 41 29.529 2.181 0.606 0.556 0.825 0.500 CB 1.530 41 residues pruned to eliminate duplicates Z: 48 35.910 2.187 0.671 0.585 0.872 0.511 CB 1.514 48 residues pruned to eliminate duplicates Z: 41 32.308 2.166 0.602 0.550 0.900 0.550 CB 1.558 41 residues pruned to eliminate duplicates Z: 11 24.128 2.243 0.838 0.570 1.000 0.500 CB 1.729 11 residues pruned to eliminate duplicates Z: 12 19.554 2.059 0.992 0.505 0.909 0.364 CB 1.574 12 residues pruned to eliminate duplicates Z: 16 12.394 2.151 0.537 0.416 0.800 0.400 CB 1.321 16 residues pruned to eliminate duplicates Z: 16 17.015 2.192 0.641 0.469 0.933 0.467 CB 1.349 16 residues pruned to eliminate duplicates Z: 17 14.960 2.084 0.783 0.438 0.750 0.312 CB 1.431 17 residues pruned to eliminate duplicates Z: 96 62.862 2.202 0.932 0.643 0.863 0.632 CB 1.536 118 residues pruned to eliminate duplicates Z: 6 2.371 1.676 0.527 0.277 0.600 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 37 32.241 2.173 0.571 0.594 0.917 0.500 CB 1.570 37 residues pruned to eliminate duplicates Z: 103 56.734 2.144 0.831 0.589 0.912 0.529 CB 1.441 104 residues pruned to eliminate duplicates Z: 6 3.531 1.842 0.348 0.418 0.600 0.400 CA 1.154 6 residues pruned to eliminate duplicates Z: 27 23.691 2.114 0.529 0.614 0.846 0.385 CB 1.525 27 residues pruned to eliminate duplicates Z: 61 47.877 2.193 0.846 0.640 0.883 0.567 CB 1.516 61 residues pruned to eliminate duplicates Z: 41 32.020 2.163 0.599 0.572 0.900 0.425 CB 1.518 41 residues pruned to eliminate duplicates Z: 28 24.620 2.103 0.549 0.577 0.889 0.407 CB 1.519 28 residues pruned to eliminate duplicates Z: 27 23.122 2.126 0.442 0.611 0.846 0.538 CA 1.573 27 residues pruned to eliminate duplicates Z: 26 28.629 2.158 0.542 0.659 0.920 0.520 CB 1.613 26 residues pruned to eliminate duplicates Z: 27 28.378 2.114 0.723 0.622 0.885 0.538 CA 1.539 27 residues pruned to eliminate duplicates Z: 21 22.824 2.159 0.621 0.709 0.800 0.550 CA 1.508 21 residues pruned to eliminate duplicates Z: 25 27.645 2.177 0.624 0.642 0.917 0.500 CB 1.525 25 residues pruned to eliminate duplicates Z: 122 81.278 2.215 1.042 0.610 0.926 0.496 CB 1.591 192 residues pruned to eliminate duplicates Z: 27 24.129 2.143 0.562 0.598 0.846 0.308 CB 1.521 Z: 16 22.092 1.929 0.793 0.883 1.000 0.533 CA 1.192 16 residues pruned to eliminate duplicates Z: 28 24.665 2.108 0.494 0.587 0.889 0.407 CB 1.561 27 residues pruned to eliminate duplicates Z: 16 22.657 1.948 0.824 0.845 0.933 0.400 CA 1.312 16 residues pruned to eliminate duplicates Z: 16 25.624 1.968 0.931 0.836 1.000 0.600 CA 1.303 16 residues pruned to eliminate duplicates Z: 29 25.447 2.055 0.629 0.580 0.893 0.429 CB 1.489 29 residues pruned to eliminate duplicates Z: 24 30.013 2.186 0.596 0.662 1.000 0.522 CA 1.544 26 residues pruned to eliminate duplicates Z: 16 22.114 1.998 0.614 0.838 1.000 0.733 CA 1.323 16 residues pruned to eliminate duplicates Z: 26 27.921 2.073 0.664 0.588 0.960 0.440 CA 1.551 26 residues pruned to eliminate duplicates Z: 30 19.274 1.978 0.465 0.525 0.862 0.345 CB 1.397 30 residues pruned to eliminate duplicates Z: 41 36.199 2.164 0.788 0.602 0.875 0.500 CB 1.534 26 residues pruned to eliminate duplicates Z: 16 22.614 1.964 0.762 0.886 0.933 0.733 CA 1.305 16 residues pruned to eliminate duplicates Z: 6 5.754 2.094 0.590 0.435 1.000 0.600 CB 0.827 Z: 6 4.273 1.730 0.658 0.166 1.000 0.200 CB 1.000 4 residues pruned to eliminate duplicates Z: 8 6.256 1.713 0.866 0.287 0.714 0.143 C 1.316 16 residues pruned to eliminate duplicates Z: 37 46.149 2.205 1.089 0.737 0.944 0.750 CB 1.429 37 residues pruned to eliminate duplicates Z: 48 50.653 2.151 1.060 0.695 0.957 0.617 CB 1.458 48 residues pruned to eliminate duplicates Z: 55 44.516 2.113 0.856 0.645 0.926 0.685 CB 1.457 55 residues pruned to eliminate duplicates Z: 42 42.761 2.203 0.927 0.681 0.927 0.659 CB 1.438 42 residues pruned to eliminate duplicates Z: 42 45.147 2.189 1.002 0.694 0.951 0.756 CB 1.417 42 residues pruned to eliminate duplicates Z: 52 40.656 2.046 0.846 0.624 0.902 0.608 CB 1.487 52 residues pruned to eliminate duplicates Z: 48 42.700 2.157 0.904 0.685 0.915 0.681 CB 1.399 48 residues pruned to eliminate duplicates Z: 42 44.791 2.184 0.963 0.674 0.976 0.683 CB 1.425 42 residues pruned to eliminate duplicates Z: 48 47.589 2.172 0.979 0.676 0.915 0.660 CB 1.500 48 residues pruned to eliminate duplicates Z: 52 48.071 2.159 0.978 0.659 0.922 0.647 CB 1.477 52 residues pruned to eliminate duplicates Z: 49 50.078 2.160 1.103 0.691 0.917 0.667 CB 1.457 49 residues pruned to eliminate duplicates Z: 42 42.530 2.177 0.932 0.689 0.927 0.732 CB 1.432 42 residues pruned to eliminate duplicates Z: 70 39.963 2.051 0.805 0.554 0.870 0.565 CB 1.419 70 residues pruned to eliminate duplicates Z: 44 35.711 2.125 0.973 0.606 0.907 0.651 CB 1.294 44 residues pruned to eliminate duplicates Z: 42 47.020 2.195 1.002 0.685 0.976 0.610 CB 1.445 42 residues pruned to eliminate duplicates Z: 49 42.961 2.115 0.948 0.662 0.896 0.688 CB 1.446 49 residues pruned to eliminate duplicates Z: 34 44.088 2.202 1.157 0.719 0.970 0.606 CB 1.368 34 residues pruned to eliminate duplicates Z: 48 48.973 2.178 1.057 0.678 0.936 0.660 CB 1.446 48 residues pruned to eliminate duplicates Z: 34 45.473 2.236 1.273 0.710 0.970 0.727 CB 1.327 34 residues pruned to eliminate duplicates Z: 54 43.722 2.139 0.862 0.658 0.906 0.755 CB 1.438 54 residues pruned to eliminate duplicates Z: 54 46.395 2.152 0.935 0.644 0.925 0.679 CB 1.448 54 residues pruned to eliminate duplicates Z: 50 48.963 2.166 1.039 0.667 0.898 0.571 CB 1.511 50 residues pruned to eliminate duplicates Z: 59 43.488 2.095 0.879 0.574 0.914 0.569 CB 1.478 59 residues pruned to eliminate duplicates Z: 64 42.857 2.100 0.875 0.577 0.889 0.603 CB 1.432 64 residues pruned to eliminate duplicates Z: 46 46.011 2.078 1.087 0.644 0.911 0.533 CB 1.518 46 residues pruned to eliminate duplicates Z: 48 51.552 2.184 1.122 0.688 0.957 0.553 CB 1.426 48 residues pruned to eliminate duplicates Z: 37 46.469 2.236 1.144 0.723 0.972 0.667 CB 1.359 37 residues pruned to eliminate duplicates Z: 59 40.438 2.080 0.954 0.576 0.845 0.500 CB 1.437 59 residues pruned to eliminate duplicates Z: 60 44.144 2.129 0.878 0.649 0.915 0.644 CB 1.367 60 residues pruned to eliminate duplicates Z: 54 47.049 2.139 0.931 0.647 0.925 0.698 CB 1.475 54 residues pruned to eliminate duplicates Z: 37 48.885 2.235 1.146 0.737 1.000 0.667 CB 1.373 37 residues pruned to eliminate duplicates Z: 29 18.506 2.003 0.543 0.384 0.821 0.464 CB 1.559 29 residues pruned to eliminate duplicates Z: 49 45.101 2.153 0.994 0.661 0.938 0.688 CB 1.393 49 residues pruned to eliminate duplicates Z: 48 48.509 2.137 0.970 0.702 0.957 0.681 CB 1.460 48 residues pruned to eliminate duplicates Z: 58 46.614 2.128 1.005 0.642 0.947 0.649 CB 1.337 58 residues pruned to eliminate duplicates Z: 20 17.916 1.907 0.792 0.577 0.789 0.474 CB 1.416 20 residues pruned to eliminate duplicates Z: 12 16.172 1.929 0.779 0.588 0.818 0.545 CB 1.597 12 residues pruned to eliminate duplicates Z: 48 51.531 2.183 1.108 0.669 0.957 0.596 CB 1.459 48 residues pruned to eliminate duplicates Z: 90 48.281 2.062 0.710 0.606 0.888 0.539 CB 1.478 90 residues pruned to eliminate duplicates Z: 48 48.620 2.165 1.071 0.681 0.936 0.638 CB 1.430 48 residues pruned to eliminate duplicates Z: 14 6.756 1.854 0.181 0.370 0.769 0.385 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 11.078 1.861 0.390 0.299 0.923 0.308 CB 1.611 14 residues pruned to eliminate duplicates Z: 58 45.594 2.108 0.927 0.623 0.912 0.596 CB 1.451 58 residues pruned to eliminate duplicates Z: 56 45.505 2.113 0.979 0.575 0.855 0.600 CB 1.598 56 residues pruned to eliminate duplicates Z: 73 36.908 2.045 0.729 0.504 0.875 0.542 CB 1.401 73 residues pruned to eliminate duplicates Z: 95 49.139 2.133 0.750 0.541 0.883 0.553 CB 1.477 95 residues pruned to eliminate duplicates Z: 59 28.683 2.006 0.475 0.527 0.845 0.483 CB 1.468 59 residues pruned to eliminate duplicates Z: 9 14.924 2.100 0.973 0.539 0.750 0.625 CB 1.635 9 residues pruned to eliminate duplicates Z: 12 12.648 1.958 0.925 0.639 0.727 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 40 26.151 2.013 0.501 0.561 0.872 0.615 CB 1.498 40 residues pruned to eliminate duplicates Z: 26 18.124 2.101 0.302 0.484 0.880 0.400 CB 1.531 26 residues pruned to eliminate duplicates Z: 20 23.396 2.036 1.007 0.549 0.895 0.684 CB 1.400 20 residues pruned to eliminate duplicates Z: 24 22.511 2.127 0.500 0.508 0.957 0.565 CB 1.526 24 residues pruned to eliminate duplicates Z: 35 25.447 2.037 0.422 0.607 0.882 0.647 CB 1.543 35 residues pruned to eliminate duplicates Z: 38 31.921 2.243 0.618 0.607 0.811 0.622 CB 1.612 38 residues pruned to eliminate duplicates Z: 37 24.318 2.054 0.402 0.591 0.889 0.639 CB 1.451 37 residues pruned to eliminate duplicates Z: 20 15.619 2.093 0.412 0.482 0.842 0.632 CB 1.466 30 residues pruned to eliminate duplicates Z: 23 19.165 2.069 0.335 0.502 0.955 0.500 CB 1.546 23 residues pruned to eliminate duplicates Z: 24 19.362 2.136 0.381 0.491 0.913 0.435 CB 1.512 24 residues pruned to eliminate duplicates Z: 39 26.351 2.049 0.587 0.559 0.842 0.553 CB 1.475 39 residues pruned to eliminate duplicates Z: 33 30.252 2.067 0.592 0.659 0.906 0.719 CB 1.547 33 residues pruned to eliminate duplicates Z: 43 27.635 1.974 0.499 0.566 0.905 0.667 CB 1.494 43 residues pruned to eliminate duplicates Z: 29 20.552 2.147 0.416 0.466 0.857 0.464 CA 1.543 29 residues pruned to eliminate duplicates Z: 42 36.361 2.212 0.768 0.580 0.878 0.537 CB 1.530 42 residues pruned to eliminate duplicates Z: 24 34.073 2.355 0.748 0.704 0.913 0.696 CB 1.570 24 residues pruned to eliminate duplicates Z: 26 32.882 2.261 0.669 0.667 0.960 0.720 CB 1.556 26 residues pruned to eliminate duplicates Z: 13 21.554 2.266 0.822 0.481 1.000 0.333 CB 1.536 13 residues pruned to eliminate duplicates Z: 41 33.945 2.222 0.619 0.577 0.925 0.525 CB 1.499 41 residues pruned to eliminate duplicates Z: 35 32.748 2.309 0.510 0.578 0.912 0.559 CB 1.640 35 residues pruned to eliminate duplicates Z: 35 39.114 2.341 0.723 0.610 0.941 0.647 CB 1.592 35 residues pruned to eliminate duplicates Z: 23 30.922 2.400 0.590 0.621 0.955 0.500 CB 1.614 23 residues pruned to eliminate duplicates Z: 27 25.313 2.209 0.726 0.542 0.846 0.654 CB 1.476 27 residues pruned to eliminate duplicates Z: 21 42.043 2.510 0.935 0.710 0.950 0.650 CB 1.684 21 residues pruned to eliminate duplicates Z: 23 34.354 2.399 0.816 0.663 0.864 0.500 CB 1.674 23 residues pruned to eliminate duplicates Z: 18 29.493 2.376 0.762 0.661 0.882 0.412 CA 1.669 18 residues pruned to eliminate duplicates Z: 23 41.455 2.428 0.934 0.704 0.955 0.545 CB 1.637 23 residues pruned to eliminate duplicates Z: 25 36.371 2.392 0.933 0.597 0.833 0.542 CB 1.756 25 residues pruned to eliminate duplicates Z: 56 51.946 2.170 0.970 0.656 0.909 0.636 CB 1.559 56 residues pruned to eliminate duplicates Z: 50 34.827 2.161 0.747 0.543 0.837 0.449 CB 1.510 50 residues pruned to eliminate duplicates Z: 20 41.363 2.538 0.864 0.747 0.895 0.526 CB 1.798 20 residues pruned to eliminate duplicates Z: 24 29.044 2.215 0.872 0.649 0.870 0.391 CB 1.461 24 residues pruned to eliminate duplicates Z: 27 31.115 2.227 0.930 0.649 0.885 0.462 CB 1.396 27 residues pruned to eliminate duplicates Z: 19 35.424 2.356 0.938 0.744 0.889 0.556 CB 1.653 19 residues pruned to eliminate duplicates Z: 8 5.539 1.676 0.566 0.463 0.857 0.429 CA 0.967 Z: 6 5.508 1.625 0.791 0.460 0.800 0.800 CA 1.103 7 residues pruned to eliminate duplicates 358 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 7 D: 12 E: 58 F: 36 G: 37 H: 105 I: 26 J: 9 K: 41 L: 7 CC for partial structure against native data = 32.81 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.482, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.700, Connect. = 0.783 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.15 - 3.28 - 2.86 - 2.59 - 2.41 - 2.26 - 2.15 - 2.05 - 1.97 - 1.90 0.735 0.732 0.712 0.689 0.663 0.702 0.733 0.713 0.658 0.610 0.893 0.894 0.883 0.857 0.814 0.854 0.887 0.863 0.795 0.740 N 4835 4824 4840 4954 4633 5106 4642 5171 4931 4198 Estimated mean FOM = 0.696 Pseudo-free CC = 71.63 % Best trace (cycle 1 with CC 42.50%) was saved as ./2it9-1.9-parrot-hancs/2it9-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 5.7 - FFTs and peak-searches 12.1 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 991.6 - Tripeptide search 10457.2 - Chain tracing 0.0 - NCS analysis 33.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:28:53 Total time: 11501.17 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 192.77 Used memory is bytes: 9900008