null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:20:04 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: ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.ins Phases from ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.phi Native data from ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.hkl Listing output to ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.lst Phases output to ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.phs Poly-Ala trace output to ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.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 33464 Reflections read from file ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.phi 33464 Reflections read from file ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.hkl 33464 Unique data, highest resolution = 2.120 Angstroms Anisotropic scaling: intensities multiplied by -0.000011h^2 -0.000116k^2 +0.000111l^2 +0.000000kl +0.000000hl +0.000000hk 22 Reflections with d > 2.320 and 0 in range 2.320 > d > 2.120 added Density sharpening factor set to 0.57 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.677 = 0.296, Contrast = 0.286, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.341, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.501, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.717, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.741, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1767 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 471 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 46.085 2.280 1.291 0.884 1.000 0.867 CA 1.646 B: 16 35.868 2.252 1.233 0.886 0.933 0.800 CA 1.424 C: 15 48.749 2.360 1.285 0.927 1.000 0.929 CA 1.693 16 residues pruned to eliminate duplicates D: 105 76.091 2.203 1.050 0.552 0.952 0.721 CB 1.649 16 residues pruned to eliminate duplicates E: 16 44.558 2.291 1.294 0.902 1.000 0.867 CA 1.561 16 residues pruned to eliminate duplicates F: 16 40.692 2.285 1.281 0.862 1.000 0.667 CA 1.480 16 residues pruned to eliminate duplicates G: 18 34.443 2.154 1.135 0.793 0.941 0.824 CA 1.492 16 residues pruned to eliminate duplicates H: 16 43.553 2.332 1.207 0.878 1.000 0.933 CA 1.585 16 residues pruned to eliminate duplicates I: 88 64.275 2.139 1.059 0.594 0.931 0.678 CB 1.536 17 residues pruned to eliminate duplicates J: 17 37.158 2.053 1.022 0.919 1.000 1.000 CA 1.577 17 residues pruned to eliminate duplicates K: 17 33.855 2.125 1.157 0.869 0.938 0.750 CA 1.439 17 residues pruned to eliminate duplicates L: 28 44.829 2.255 1.189 0.699 0.926 0.704 CA 1.574 33 residues pruned to eliminate duplicates M: 18 43.147 2.165 1.070 0.931 1.000 0.882 CB 1.632 N: 16 37.659 2.226 1.226 0.874 0.933 0.867 CA 1.530 16 residues pruned to eliminate duplicates O: 17 38.249 2.197 1.116 0.857 1.000 0.812 CA 1.516 17 residues pruned to eliminate duplicates P: 18 37.106 2.085 1.510 0.778 0.882 0.412 CA 1.525 18 residues pruned to eliminate duplicates Q: 14 19.963 1.998 0.807 0.902 0.923 0.769 CB 1.185 R: 17 40.003 2.199 1.409 0.873 0.938 0.500 CA 1.467 17 residues pruned to eliminate duplicates S: 50 54.488 2.210 1.150 0.535 0.939 0.714 CB 1.685 51 residues pruned to eliminate duplicates T: 106 71.792 2.193 1.054 0.544 0.933 0.667 CB 1.596 106 residues pruned to eliminate duplicates U: 16 41.233 2.313 1.032 0.944 1.000 0.733 CA 1.568 16 residues pruned to eliminate duplicates V: 50 57.547 2.215 1.095 0.575 1.000 0.735 CA 1.649 49 residues pruned to eliminate duplicates W: 49 54.197 2.196 1.148 0.551 0.958 0.688 CA 1.646 49 residues pruned to eliminate duplicates X: 12 24.346 2.027 0.835 0.881 1.000 0.818 CA 1.428 Y: 17 28.613 2.248 0.509 0.926 1.000 0.875 CA 1.478 17 residues pruned to eliminate duplicates Z: 16 43.661 2.251 1.459 0.869 0.933 0.800 CB 1.595 16 residues pruned to eliminate duplicates Z: 17 34.205 2.292 0.686 0.932 1.000 0.812 CA 1.545 17 residues pruned to eliminate duplicates Z: 18 38.858 2.228 1.010 0.910 1.000 0.941 CB 1.493 18 residues pruned to eliminate duplicates Z: 16 42.582 2.280 1.503 0.818 0.933 0.467 CA 1.566 16 residues pruned to eliminate duplicates Z: 13 23.763 2.140 1.180 0.883 0.917 0.583 CB 1.160 14 residues pruned to eliminate duplicates Z: 18 29.425 2.103 0.810 0.876 0.941 0.765 CB 1.448 18 residues pruned to eliminate duplicates Z: 30 28.160 2.010 0.849 0.602 0.862 0.655 CB 1.481 12 residues pruned to eliminate duplicates Z: 59 49.825 2.110 1.043 0.555 0.948 0.724 CB 1.517 59 residues pruned to eliminate duplicates Z: 19 32.176 2.100 0.670 0.886 0.944 0.833 CA 1.652 19 residues pruned to eliminate duplicates Z: 16 37.560 2.245 1.241 0.881 0.933 0.933 CA 1.495 16 residues pruned to eliminate duplicates Z: 12 12.188 1.971 0.987 0.551 0.727 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 12 19.841 2.022 0.619 0.925 1.000 0.909 CB 1.283 13 residues pruned to eliminate duplicates Z: 17 42.893 2.294 1.019 0.944 1.000 0.938 CA 1.604 17 residues pruned to eliminate duplicates Z: 16 47.199 2.321 1.430 0.885 1.000 0.333 CA 1.560 16 residues pruned to eliminate duplicates Z: 54 51.643 2.151 1.224 0.524 0.925 0.604 CB 1.566 54 residues pruned to eliminate duplicates Z: 19 28.545 1.974 0.970 0.821 0.944 0.667 CB 1.387 Z: 17 33.523 2.182 0.647 0.916 1.000 0.750 CB 1.647 17 residues pruned to eliminate duplicates Z: 54 45.616 2.130 0.873 0.530 0.962 0.623 CB 1.585 54 residues pruned to eliminate duplicates Z: 13 19.062 2.096 0.296 0.909 1.000 0.917 CB 1.438 12 residues pruned to eliminate duplicates Z: 42 36.683 2.109 0.874 0.461 0.927 0.659 CB 1.627 42 residues pruned to eliminate duplicates Z: 103 74.394 2.221 0.969 0.565 0.951 0.706 CB 1.662 103 residues pruned to eliminate duplicates Z: 18 34.710 2.144 0.723 0.909 1.000 0.882 CB 1.618 18 residues pruned to eliminate duplicates Z: 18 42.881 2.236 1.173 0.925 1.000 0.765 CB 1.502 18 residues pruned to eliminate duplicates Z: 50 49.218 2.145 1.067 0.547 0.959 0.612 CB 1.579 50 residues pruned to eliminate duplicates Z: 77 60.859 2.177 1.029 0.585 0.921 0.697 CB 1.581 77 residues pruned to eliminate duplicates Z: 19 31.778 1.945 1.160 0.903 0.944 0.667 CB 1.345 19 residues pruned to eliminate duplicates Z: 16 44.439 2.224 1.366 0.934 0.933 0.800 CA 1.629 16 residues pruned to eliminate duplicates Z: 17 35.556 2.159 1.257 0.890 0.938 0.875 CA 1.400 17 residues pruned to eliminate duplicates Z: 18 41.994 2.229 1.194 0.927 1.000 0.824 CB 1.459 18 residues pruned to eliminate duplicates Z: 13 23.171 2.100 1.027 0.925 1.000 0.917 CB 1.102 13 residues pruned to eliminate duplicates Z: 16 46.203 2.304 1.399 0.900 1.000 0.933 CA 1.541 16 residues pruned to eliminate duplicates Z: 18 38.673 2.142 0.974 0.900 1.000 0.824 CB 1.585 18 residues pruned to eliminate duplicates Z: 49 61.026 2.256 1.177 0.567 0.979 0.708 CB 1.717 50 residues pruned to eliminate duplicates Z: 18 31.227 2.110 0.756 0.903 1.000 0.941 CB 1.457 18 residues pruned to eliminate duplicates Z: 95 56.090 2.047 1.009 0.549 0.904 0.649 CB 1.484 95 residues pruned to eliminate duplicates Z: 18 33.257 2.187 0.815 0.919 1.000 0.882 CA 1.433 18 residues pruned to eliminate duplicates Z: 18 31.722 2.123 1.046 0.838 1.000 0.824 CA 1.324 18 residues pruned to eliminate duplicates Z: 16 17.561 1.752 0.900 0.861 0.867 0.733 CA 1.154 16 residues pruned to eliminate duplicates Z: 19 27.265 2.015 0.590 0.922 1.000 0.889 CA 1.411 19 residues pruned to eliminate duplicates Z: 13 19.033 1.871 0.691 0.866 1.000 0.917 CA 1.271 13 residues pruned to eliminate duplicates Z: 12 26.121 2.015 0.924 0.862 1.000 0.727 CA 1.492 17 residues pruned to eliminate duplicates Z: 30 27.277 2.102 0.957 0.561 0.862 0.586 CB 1.345 13 residues pruned to eliminate duplicates Z: 18 30.711 2.038 0.726 0.911 1.000 0.824 CA 1.501 18 residues pruned to eliminate duplicates Z: 16 41.721 2.321 1.168 0.881 1.000 0.800 CA 1.550 16 residues pruned to eliminate duplicates Z: 19 38.626 2.156 1.066 0.944 1.000 0.667 CB 1.415 19 residues pruned to eliminate duplicates Z: 104 72.812 2.198 0.997 0.549 0.951 0.660 CB 1.638 104 residues pruned to eliminate duplicates Z: 92 65.460 2.103 1.114 0.582 0.945 0.637 CB 1.510 92 residues pruned to eliminate duplicates Z: 40 29.991 2.097 0.893 0.544 0.897 0.667 CB 1.291 30 residues pruned to eliminate duplicates Z: 17 21.808 2.039 0.384 0.925 1.000 0.938 CA 1.356 17 residues pruned to eliminate duplicates Z: 18 44.700 2.146 1.134 0.931 1.000 0.765 CB 1.654 18 residues pruned to eliminate duplicates Z: 18 35.730 2.116 0.852 0.918 1.000 0.824 CB 1.559 18 residues pruned to eliminate duplicates Z: 17 41.800 2.316 1.059 0.939 1.000 0.938 CA 1.522 17 residues pruned to eliminate duplicates Z: 18 35.337 2.075 0.937 0.945 0.941 0.647 CB 1.569 18 residues pruned to eliminate duplicates Z: 19 29.097 1.951 0.617 0.923 1.000 0.833 CA 1.527 19 residues pruned to eliminate duplicates Z: 16 40.670 2.227 1.450 0.904 0.933 0.600 CB 1.469 16 residues pruned to eliminate duplicates Z: 48 57.544 2.229 1.243 0.573 0.979 0.660 CB 1.598 48 residues pruned to eliminate duplicates Z: 17 41.547 2.273 0.989 0.933 1.000 0.875 CB 1.603 17 residues pruned to eliminate duplicates Z: 87 63.417 2.124 1.179 0.587 0.919 0.616 CB 1.480 84 residues pruned to eliminate duplicates Z: 13 20.700 1.942 0.694 0.881 1.000 0.833 CA 1.316 13 residues pruned to eliminate duplicates Z: 59 54.926 2.211 1.017 0.557 0.966 0.690 CB 1.585 59 residues pruned to eliminate duplicates Z: 20 18.854 1.989 0.510 0.520 0.895 0.684 CB 1.577 20 residues pruned to eliminate duplicates Z: 17 42.304 2.150 1.360 0.880 1.000 0.812 CA 1.511 17 residues pruned to eliminate duplicates Z: 18 37.541 2.151 1.089 0.921 1.000 0.824 CB 1.426 18 residues pruned to eliminate duplicates Z: 13 15.679 1.830 0.695 0.872 0.833 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 17 25.784 1.985 0.600 0.904 1.000 0.688 CB 1.445 17 residues pruned to eliminate duplicates Z: 19 35.003 2.002 1.067 0.898 1.000 0.944 CB 1.427 19 residues pruned to eliminate duplicates Z: 9 18.165 1.906 1.573 0.669 0.875 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 9 14.667 1.942 1.062 0.720 0.875 0.625 CB 1.213 Z: 23 19.987 1.958 0.764 0.435 0.955 0.545 CB 1.383 23 residues pruned to eliminate duplicates Z: 63 36.426 2.008 0.814 0.466 0.903 0.661 CB 1.456 63 residues pruned to eliminate duplicates Z: 13 24.015 2.108 1.113 0.908 1.000 0.833 CB 1.105 13 residues pruned to eliminate duplicates Z: 16 43.478 2.323 1.200 0.882 1.000 0.733 CA 1.590 16 residues pruned to eliminate duplicates Z: 13 18.692 2.109 1.156 0.887 1.000 0.833 CB 0.856 13 residues pruned to eliminate duplicates Z: 9 13.332 1.969 0.941 0.728 0.875 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 18 35.975 2.124 0.934 0.902 1.000 0.824 CB 1.516 18 residues pruned to eliminate duplicates Z: 127 73.777 2.162 1.049 0.539 0.921 0.643 CB 1.550 127 residues pruned to eliminate duplicates Z: 48 57.370 2.208 1.254 0.575 0.979 0.617 CB 1.599 48 residues pruned to eliminate duplicates Z: 10 11.353 2.003 1.191 0.444 0.778 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 59 52.483 2.118 1.041 0.552 0.966 0.586 CB 1.569 59 residues pruned to eliminate duplicates Z: 59 51.900 2.116 1.054 0.558 0.948 0.690 CB 1.562 59 residues pruned to eliminate duplicates Z: 51 43.349 2.142 0.944 0.535 0.920 0.600 CB 1.547 51 residues pruned to eliminate duplicates Z: 105 75.759 2.223 0.985 0.552 0.952 0.692 CB 1.681 105 residues pruned to eliminate duplicates Z: 44 57.760 2.232 1.308 0.612 0.953 0.791 CB 1.613 44 residues pruned to eliminate duplicates Z: 17 27.086 2.008 0.597 0.919 1.000 0.875 CB 1.489 17 residues pruned to eliminate duplicates Z: 19 25.296 1.935 0.880 0.837 1.000 0.722 CB 1.226 19 residues pruned to eliminate duplicates Z: 11 9.612 1.689 0.871 0.538 0.700 0.500 CA 1.323 Z: 46 34.963 2.091 1.137 0.548 0.889 0.644 CB 1.252 45 residues pruned to eliminate duplicates Z: 48 53.541 2.178 1.213 0.584 0.915 0.745 CB 1.635 48 residues pruned to eliminate duplicates Z: 11 5.483 1.634 0.453 0.389 0.900 0.600 CB 0.912 8 residues pruned to eliminate duplicates Z: 19 37.249 2.007 1.182 0.884 1.000 0.889 CB 1.449 19 residues pruned to eliminate duplicates Z: 146 73.387 2.160 0.941 0.534 0.924 0.634 CB 1.521 146 residues pruned to eliminate duplicates Z: 13 8.551 1.850 0.779 0.573 0.750 0.667 CB 0.932 11 residues pruned to eliminate duplicates Z: 8 10.008 1.989 0.702 0.684 0.857 0.714 CB 1.101 8 residues pruned to eliminate duplicates Z: 6 6.102 1.528 0.913 0.574 0.800 0.800 N 1.087 Z: 38 34.273 2.102 1.006 0.540 0.919 0.649 CB 1.398 38 residues pruned to eliminate duplicates Z: 11 10.197 1.660 0.440 0.551 0.900 0.500 CA 1.426 Z: 18 40.673 2.209 1.191 0.912 1.000 0.588 CB 1.444 18 residues pruned to eliminate duplicates Z: 104 69.521 2.187 0.974 0.535 0.951 0.670 CB 1.611 104 residues pruned to eliminate duplicates Z: 76 37.945 2.043 0.841 0.463 0.920 0.600 CB 1.315 76 residues pruned to eliminate duplicates Z: 18 30.173 1.977 0.952 0.884 1.000 0.765 CB 1.371 18 residues pruned to eliminate duplicates Z: 18 39.066 2.118 1.204 0.908 0.941 0.882 CB 1.531 18 residues pruned to eliminate duplicates Z: 49 57.327 2.233 1.136 0.575 0.958 0.688 CA 1.685 49 residues pruned to eliminate duplicates Z: 19 32.637 1.984 1.060 0.889 1.000 0.778 CB 1.355 19 residues pruned to eliminate duplicates Z: 18 36.377 2.123 0.875 0.934 1.000 0.765 CA 1.546 18 residues pruned to eliminate duplicates Z: 19 36.661 2.015 1.140 0.896 1.000 0.833 CB 1.435 19 residues pruned to eliminate duplicates Z: 17 27.796 2.102 0.678 0.911 0.938 0.875 CA 1.490 17 residues pruned to eliminate duplicates Z: 20 17.882 1.883 0.869 0.396 0.895 0.632 CA 1.453 20 residues pruned to eliminate duplicates Z: 103 74.060 2.198 1.027 0.529 0.961 0.716 CA 1.665 103 residues pruned to eliminate duplicates Z: 16 20.279 1.969 0.798 0.467 0.933 0.733 CA 1.639 16 residues pruned to eliminate duplicates Z: 13 19.485 1.931 0.729 0.828 1.000 0.667 CB 1.268 13 residues pruned to eliminate duplicates Z: 42 28.289 2.043 0.834 0.428 0.902 0.659 CB 1.408 67 residues pruned to eliminate duplicates Z: 68 44.728 2.067 0.897 0.521 0.925 0.567 CB 1.475 68 residues pruned to eliminate duplicates Z: 7 14.697 1.785 0.745 0.821 1.000 1.000 CA 1.458 7 residues pruned to eliminate duplicates Z: 6 8.431 1.620 0.533 0.697 1.000 0.600 CA 1.268 6 residues pruned to eliminate duplicates Z: 11 11.348 1.951 0.915 0.589 0.800 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 107 75.029 2.191 0.988 0.532 0.981 0.613 CB 1.652 107 residues pruned to eliminate duplicates Z: 19 36.001 2.062 0.806 0.916 1.000 0.833 CB 1.609 19 residues pruned to eliminate duplicates Z: 33 23.315 2.024 0.665 0.393 0.938 0.625 CB 1.460 33 residues pruned to eliminate duplicates Z: 8 3.458 1.480 0.265 0.492 1.000 0.714 CB 0.704 Z: 7 5.637 1.535 0.696 0.548 0.833 0.500 CB 1.013 7 residues pruned to eliminate duplicates Z: 28 50.909 2.299 1.397 0.740 0.926 0.778 CB 1.548 35 residues pruned to eliminate duplicates Z: 47 56.694 2.223 1.125 0.587 1.000 0.783 CA 1.628 47 residues pruned to eliminate duplicates Z: 12 16.981 1.901 0.696 0.926 0.909 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 6 4.307 1.607 0.121 0.693 1.000 0.800 CB 0.896 Z: 19 38.097 1.997 1.239 0.911 1.000 0.889 CB 1.424 19 residues pruned to eliminate duplicates Z: 19 40.913 2.011 1.281 0.925 1.000 0.722 CB 1.475 19 residues pruned to eliminate duplicates Z: 18 42.942 2.226 1.188 0.949 1.000 0.824 CB 1.475 18 residues pruned to eliminate duplicates Z: 39 22.987 2.012 0.583 0.322 0.895 0.579 CA 1.591 39 residues pruned to eliminate duplicates Z: 16 40.849 2.253 1.208 0.915 1.000 1.000 CA 1.498 16 residues pruned to eliminate duplicates Z: 8 2.725 1.559 0.543 0.357 0.714 0.714 CB 0.700 Z: 49 60.504 2.242 1.144 0.588 0.979 0.729 CA 1.705 49 residues pruned to eliminate duplicates Z: 18 38.130 2.069 1.139 0.923 1.000 0.882 CB 1.468 18 residues pruned to eliminate duplicates Z: 43 24.521 2.013 0.635 0.420 0.905 0.571 CB 1.380 43 residues pruned to eliminate duplicates Z: 18 27.552 2.064 0.635 0.853 0.941 0.824 CA 1.555 18 residues pruned to eliminate duplicates Z: 9 5.939 1.687 0.532 0.306 0.875 0.250 CB 1.151 9 residues pruned to eliminate duplicates Z: 17 46.477 2.295 1.196 0.946 1.000 0.750 CB 1.594 17 residues pruned to eliminate duplicates Z: 48 56.228 2.216 1.001 0.593 1.000 0.787 CB 1.692 48 residues pruned to eliminate duplicates Z: 6 11.692 1.640 0.997 0.652 1.000 0.600 CA 1.386 6 residues pruned to eliminate duplicates Z: 19 27.359 1.939 0.837 0.895 1.000 0.944 CB 1.298 19 residues pruned to eliminate duplicates Z: 18 33.370 2.124 0.688 0.898 1.000 0.765 CA 1.614 18 residues pruned to eliminate duplicates Z: 44 25.244 2.006 0.739 0.377 0.907 0.488 CB 1.388 44 residues pruned to eliminate duplicates Z: 12 22.118 1.984 0.995 0.892 1.000 0.909 CA 1.210 Z: 6 7.751 1.937 0.589 0.727 0.800 0.800 CB 1.148 Z: 32 32.615 2.062 1.018 0.587 0.903 0.516 CB 1.434 32 residues pruned to eliminate duplicates Z: 77 35.835 2.032 0.827 0.444 0.868 0.566 CB 1.351 77 residues pruned to eliminate duplicates Z: 18 33.665 2.091 0.898 0.918 0.941 0.882 CA 1.541 18 residues pruned to eliminate duplicates Z: 18 41.367 2.147 1.112 0.927 1.000 0.765 CB 1.551 18 residues pruned to eliminate duplicates Z: 19 30.823 1.984 1.000 0.884 1.000 0.833 CB 1.323 19 residues pruned to eliminate duplicates Z: 29 26.865 2.037 0.990 0.576 0.857 0.571 CB 1.358 29 residues pruned to eliminate duplicates Z: 17 34.777 2.127 0.941 0.849 1.000 0.562 CA 1.560 17 residues pruned to eliminate duplicates Z: 60 49.881 2.095 1.077 0.531 0.932 0.627 CB 1.554 60 residues pruned to eliminate duplicates Z: 97 71.562 2.196 1.127 0.532 0.938 0.667 CB 1.616 97 residues pruned to eliminate duplicates Z: 49 30.809 2.045 0.721 0.484 0.938 0.625 CB 1.370 49 residues pruned to eliminate duplicates Z: 8 7.992 1.697 0.506 0.463 1.000 0.714 N 1.228 Z: 41 35.329 2.075 0.872 0.463 0.950 0.675 CB 1.572 41 residues pruned to eliminate duplicates Z: 78 54.038 2.169 0.968 0.575 0.857 0.636 CB 1.566 78 residues pruned to eliminate duplicates Z: 6 3.657 1.637 -0.059 0.675 0.800 0.800 N 1.130 Z: 18 15.203 1.923 0.845 0.557 0.765 0.647 CB 1.286 18 residues pruned to eliminate duplicates Z: 31 24.344 1.961 0.758 0.534 0.867 0.533 CB 1.438 12 residues pruned to eliminate duplicates Z: 8 2.913 1.535 0.479 0.326 0.571 0.429 N 1.027 Z: 11 13.072 2.001 0.255 0.920 1.000 1.000 CB 1.159 11 residues pruned to eliminate duplicates Z: 17 25.964 2.193 0.561 0.908 1.000 0.812 CA 1.346 17 residues pruned to eliminate duplicates Z: 58 51.855 2.107 1.156 0.561 0.912 0.667 CB 1.562 58 residues pruned to eliminate duplicates Z: 39 20.048 1.938 0.736 0.333 0.816 0.605 CB 1.423 39 residues pruned to eliminate duplicates Z: 11 18.298 2.047 0.358 0.881 1.000 1.000 CA 1.508 11 residues pruned to eliminate duplicates Z: 12 21.421 2.037 0.808 0.870 0.909 0.455 CA 1.408 12 residues pruned to eliminate duplicates Z: 56 52.560 2.104 1.013 0.602 0.982 0.691 CB 1.547 56 residues pruned to eliminate duplicates Z: 75 43.400 2.068 0.792 0.489 0.959 0.622 CB 1.435 76 residues pruned to eliminate duplicates Z: 48 55.668 2.240 1.287 0.572 0.894 0.681 CB 1.655 48 residues pruned to eliminate duplicates Z: 101 74.305 2.216 1.020 0.544 0.970 0.660 CB 1.639 101 residues pruned to eliminate duplicates Z: 84 61.089 2.125 1.074 0.592 0.904 0.627 CB 1.542 84 residues pruned to eliminate duplicates Z: 16 45.402 2.218 1.244 0.953 1.000 0.933 CA 1.621 16 residues pruned to eliminate duplicates Z: 19 32.609 2.030 1.125 0.925 0.944 0.278 CB 1.324 19 residues pruned to eliminate duplicates Z: 18 31.274 2.064 0.819 0.883 0.941 0.941 CB 1.552 18 residues pruned to eliminate duplicates Z: 6 3.984 1.693 0.524 0.406 0.600 0.400 CB 1.270 Z: 7 4.771 1.756 1.161 0.270 0.500 0.500 O 1.333 7 residues pruned to eliminate duplicates Z: 48 61.636 2.219 1.267 0.591 0.979 0.660 CB 1.674 48 residues pruned to eliminate duplicates Z: 10 3.843 1.575 0.156 0.298 0.889 0.444 CB 0.992 Z: 18 27.772 1.994 0.576 0.891 1.000 0.647 CA 1.541 18 residues pruned to eliminate duplicates Z: 91 56.252 2.104 0.960 0.549 0.922 0.656 CB 1.486 91 residues pruned to eliminate duplicates Z: 42 39.537 2.084 0.927 0.543 0.951 0.585 CB 1.551 42 residues pruned to eliminate duplicates Z: 10 17.922 2.059 1.163 0.710 0.778 0.556 CB 1.425 10 residues pruned to eliminate duplicates Z: 52 47.382 2.115 1.073 0.527 0.980 0.608 CB 1.503 52 residues pruned to eliminate duplicates Z: 12 16.682 2.087 0.882 0.474 0.818 0.636 CA 1.606 12 residues pruned to eliminate duplicates Z: 6 3.693 1.243 0.468 0.767 0.800 0.600 N 0.893 Z: 19 30.693 1.977 1.033 0.835 1.000 0.778 CB 1.348 19 residues pruned to eliminate duplicates Z: 13 17.025 2.063 0.538 0.871 0.917 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 14 8.189 1.762 0.412 0.319 0.846 0.538 CB 1.316 5 residues pruned to eliminate duplicates Z: 16 8.240 1.694 0.424 0.214 0.933 0.267 CB 1.323 16 residues pruned to eliminate duplicates Z: 24 37.600 2.258 1.101 0.628 0.957 0.696 CB 1.531 24 residues pruned to eliminate duplicates Z: 19 36.381 2.007 1.131 0.910 1.000 0.833 CB 1.422 19 residues pruned to eliminate duplicates Z: 23 21.766 1.925 0.924 0.678 0.818 0.409 CB 1.299 23 residues pruned to eliminate duplicates Z: 17 17.265 1.973 0.704 0.418 0.938 0.500 CB 1.493 17 residues pruned to eliminate duplicates Z: 10 10.232 1.493 0.503 0.777 1.000 0.778 CA 1.190 8 residues pruned to eliminate duplicates Z: 15 16.685 1.911 0.633 0.890 0.929 0.857 CB 1.108 15 residues pruned to eliminate duplicates Z: 41 39.903 2.102 0.878 0.560 0.925 0.650 CB 1.630 41 residues pruned to eliminate duplicates Z: 13 26.524 2.074 1.227 0.942 1.000 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 9 3.197 1.663 0.193 0.264 0.625 0.500 CB 1.192 Z: 19 41.689 2.017 1.243 0.950 1.000 0.444 CB 1.497 19 residues pruned to eliminate duplicates Z: 19 22.535 1.908 0.748 0.643 0.889 0.778 CA 1.567 21 residues pruned to eliminate duplicates Z: 20 25.047 1.921 0.806 0.649 0.947 0.737 CA 1.522 20 residues pruned to eliminate duplicates Z: 18 11.413 1.822 0.730 0.355 0.765 0.412 CB 1.343 18 residues pruned to eliminate duplicates Z: 7 9.223 1.811 1.160 0.468 0.833 0.667 CA 1.193 Z: 11 6.081 1.670 0.370 0.517 0.800 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 47 38.236 2.097 0.874 0.526 0.913 0.739 CB 1.531 47 residues pruned to eliminate duplicates Z: 6 4.544 1.351 0.537 0.638 0.800 0.800 CA 1.075 Z: 37 48.602 2.163 1.098 0.634 1.000 0.750 CA 1.575 37 residues pruned to eliminate duplicates Z: 6 10.147 1.831 0.947 0.857 1.000 0.800 CB 0.938 7 residues pruned to eliminate duplicates Z: 7 6.819 1.749 0.458 0.592 0.833 0.500 CB 1.200 Z: 71 44.282 1.993 1.001 0.471 0.914 0.614 CB 1.496 71 residues pruned to eliminate duplicates Z: 40 34.186 2.114 0.730 0.471 0.949 0.641 CB 1.626 40 residues pruned to eliminate duplicates Z: 11 7.085 1.663 0.722 0.300 0.900 0.800 CB 1.087 4 residues pruned to eliminate duplicates Z: 6 6.063 1.540 0.145 0.729 1.000 0.800 C 1.251 6 residues pruned to eliminate duplicates Z: 17 33.385 2.197 1.131 0.832 1.000 0.875 CA 1.338 17 residues pruned to eliminate duplicates Z: 7 2.087 1.474 0.295 0.246 0.667 0.500 CB 0.897 7 residues pruned to eliminate duplicates Z: 34 21.425 1.812 0.721 0.489 0.909 0.758 CB 1.330 33 residues pruned to eliminate duplicates Z: 18 35.552 2.128 1.106 0.931 0.882 0.882 CB 1.524 18 residues pruned to eliminate duplicates Z: 14 21.321 1.987 0.478 0.920 1.000 0.923 CA 1.419 14 residues pruned to eliminate duplicates Z: 12 22.206 2.003 0.938 0.869 1.000 0.818 CA 1.260 12 residues pruned to eliminate duplicates Z: 6 6.212 1.644 -0.091 0.831 1.000 1.000 CA 1.397 6 residues pruned to eliminate duplicates Z: 9 3.790 1.701 0.480 0.426 0.750 0.625 CB 0.766 6 1.928 1.536 0.314 0.327 0.600 0.400 CB 0.862 ? Z: 10 2.974 1.602 -0.125 0.321 0.778 0.444 CB 1.107 Z: 18 25.224 2.002 0.746 0.700 0.941 0.765 CA 1.549 18 residues pruned to eliminate duplicates Z: 7 3.431 1.526 0.840 0.233 0.667 0.500 CB 1.021 Z: 58 52.584 2.099 1.060 0.543 0.982 0.684 CB 1.572 58 residues pruned to eliminate duplicates Z: 11 9.863 1.552 0.477 0.873 0.900 0.800 CB 1.101 10 residues pruned to eliminate duplicates Z: 28 27.398 2.075 0.818 0.412 0.963 0.593 CB 1.591 28 residues pruned to eliminate duplicates Z: 39 40.648 2.057 1.013 0.570 0.947 0.711 CB 1.572 40 residues pruned to eliminate duplicates Z: 7 3.934 1.415 0.364 0.511 0.667 0.667 CA 1.235 Z: 41 34.518 2.066 1.054 0.561 0.925 0.650 CB 1.311 41 residues pruned to eliminate duplicates Z: 21 18.087 1.731 0.754 0.596 0.900 0.650 CB 1.351 22 residues pruned to eliminate duplicates Z: 15 10.806 1.763 0.830 0.429 0.857 0.714 CB 1.124 15 residues pruned to eliminate duplicates Z: 13 5.736 1.473 0.617 0.375 0.917 0.667 CB 0.867 Z: 23 36.935 2.266 1.084 0.698 0.909 0.864 CA 1.530 23 residues pruned to eliminate duplicates Z: 7 3.501 1.697 0.609 0.646 0.833 0.500 CB 0.548 6 residues pruned to eliminate duplicates Z: 31 23.525 2.034 0.746 0.383 1.000 0.633 CB 1.370 31 residues pruned to eliminate duplicates Z: 7 5.276 1.547 0.354 0.519 0.833 0.667 CA 1.211 7 residues pruned to eliminate duplicates Z: 18 38.203 2.219 1.047 0.933 1.000 0.941 CB 1.424 18 residues pruned to eliminate duplicates Z: 37 19.077 1.903 0.646 0.389 0.917 0.611 CB 1.246 37 residues pruned to eliminate duplicates Z: 10 6.223 1.495 0.540 0.496 0.889 0.556 CB 1.018 Z: 12 3.913 1.587 0.109 0.365 0.909 0.455 CB 0.853 10 residues pruned to eliminate duplicates Z: 6 2.533 1.782 0.699 0.134 0.800 0.600 CB 0.738 Z: 10 9.371 1.848 0.326 0.606 0.889 0.556 CA 1.296 Z: 22 35.662 2.076 0.912 0.738 1.000 0.667 CB 1.584 21 residues pruned to eliminate duplicates Z: 40 30.024 2.043 0.848 0.559 0.897 0.744 CB 1.340 40 residues pruned to eliminate duplicates Z: 12 7.431 1.682 0.394 0.460 0.909 0.727 CB 1.095 12 residues pruned to eliminate duplicates Z: 21 8.474 1.589 0.407 0.393 0.800 0.450 CB 1.187 31 residues pruned to eliminate duplicates Z: 9 7.130 1.528 0.566 0.583 1.000 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 99 65.512 2.167 1.016 0.509 0.939 0.663 CB 1.599 99 residues pruned to eliminate duplicates Z: 7 4.122 1.855 0.198 0.614 0.833 0.500 CB 0.816 Z: 9 3.761 1.386 0.643 0.385 0.750 0.500 CB 0.880 Z: 8 3.652 1.308 0.724 0.289 0.714 0.429 N 1.087 Z: 24 8.015 1.584 0.189 0.399 0.870 0.652 CB 1.135 12 residues pruned to eliminate duplicates Z: 31 24.726 1.950 0.687 0.441 0.933 0.600 CB 1.563 31 residues pruned to eliminate duplicates Z: 58 48.810 2.093 1.042 0.541 0.965 0.684 CB 1.505 58 residues pruned to eliminate duplicates Z: 6 5.141 1.549 0.369 0.826 1.000 0.800 CB 0.818 6 residues pruned to eliminate duplicates Z: 23 22.491 2.004 0.692 0.466 0.955 0.727 CB 1.533 23 residues pruned to eliminate duplicates Z: 6 6.615 1.590 0.460 0.493 1.000 0.600 CB 1.284 Z: 16 33.010 2.206 0.898 0.914 0.933 0.667 CA 1.542 16 residues pruned to eliminate duplicates Z: 18 36.677 2.174 1.228 0.851 1.000 0.706 CA 1.360 18 residues pruned to eliminate duplicates Z: 6 5.195 1.876 0.107 0.522 0.800 0.600 CB 1.368 10 1.934 1.379 0.520 0.341 0.444 0.333 N 0.823 ? Z: 12 26.567 2.065 1.212 0.827 0.909 0.636 CA 1.454 12 residues pruned to eliminate duplicates Z: 22 21.977 1.830 1.028 0.655 0.905 0.762 CB 1.236 22 residues pruned to eliminate duplicates Z: 8 4.206 1.294 0.691 0.421 0.857 0.429 N 0.920 Z: 8 9.248 1.693 0.768 0.549 1.000 0.714 CB 1.114 12 residues pruned to eliminate duplicates Z: 11 14.654 1.597 0.837 0.879 0.900 0.600 CB 1.273 10 residues pruned to eliminate duplicates Z: 18 39.776 2.135 0.999 0.929 1.000 0.941 CB 1.583 18 residues pruned to eliminate duplicates Z: 6 4.502 1.556 0.615 0.377 0.800 0.800 CB 1.142 Z: 7 3.350 1.403 0.970 0.250 0.667 0.333 CB 0.990 Z: 23 10.716 1.887 0.704 0.369 0.864 0.591 CB 0.947 23 residues pruned to eliminate duplicates Z: 8 6.802 1.643 0.532 0.553 0.714 0.429 CB 1.358 Z: 18 35.280 1.982 1.040 0.917 1.000 0.941 CB 1.494 18 residues pruned to eliminate duplicates Z: 11 15.010 1.845 0.725 0.865 0.800 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 53 44.631 2.092 0.906 0.549 0.962 0.673 CB 1.539 53 residues pruned to eliminate duplicates Z: 6 6.413 1.624 0.703 0.482 0.800 0.600 CB 1.321 Z: 15 31.461 2.051 1.046 0.914 0.929 0.643 CB 1.526 15 residues pruned to eliminate duplicates Z: 10 5.391 1.342 0.485 0.548 0.889 0.667 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 5.463 1.587 0.149 0.751 1.000 1.000 CB 1.071 6 residues pruned to eliminate duplicates Z: 6 3.871 1.290 0.309 0.800 1.000 0.600 CA 0.788 Z: 7 2.457 1.739 0.232 0.365 0.833 0.333 CB 0.649 Z: 26 17.583 1.868 0.590 0.454 0.880 0.520 CB 1.410 26 residues pruned to eliminate duplicates Z: 57 55.120 2.118 1.097 0.577 0.964 0.643 CB 1.597 57 residues pruned to eliminate duplicates Z: 86 74.246 2.186 1.151 0.594 0.918 0.718 CB 1.706 86 residues pruned to eliminate duplicates Z: 9 7.831 1.528 0.699 0.577 1.000 0.625 CB 0.990 10 residues pruned to eliminate duplicates Z: 10 3.413 1.703 -0.071 0.268 0.778 0.444 CB 1.203 Z: 6 5.686 1.819 -0.249 0.851 1.000 1.000 N 1.378 Z: 8 7.915 1.698 0.413 0.795 0.714 0.714 N 1.348 8 residues pruned to eliminate duplicates Z: 18 30.406 2.217 0.601 0.939 1.000 0.882 CA 1.444 18 residues pruned to eliminate duplicates Z: 9 2.280 1.618 0.306 0.275 0.625 0.625 CB 0.787 9 residues pruned to eliminate duplicates Z: 56 45.347 2.066 1.073 0.504 0.927 0.673 CB 1.534 56 residues pruned to eliminate duplicates Z: 25 17.037 1.999 0.958 0.380 0.792 0.625 CB 1.275 25 residues pruned to eliminate duplicates Z: 18 38.521 2.062 1.348 0.909 1.000 0.471 CB 1.370 18 residues pruned to eliminate duplicates Z: 6 11.396 1.882 0.395 0.852 1.000 1.000 CB 1.436 Z: 57 55.006 2.137 1.107 0.571 0.946 0.643 CB 1.610 57 residues pruned to eliminate duplicates Z: 10 3.426 1.690 0.039 0.248 0.778 0.444 CB 1.118 10 residues pruned to eliminate duplicates Z: 8 8.867 1.942 0.956 0.482 0.714 0.286 CB 1.258 8 residues pruned to eliminate duplicates Z: 9 17.032 2.086 0.725 0.677 1.000 0.500 CB 1.422 Z: 18 24.629 1.852 0.737 0.838 0.941 0.941 CA 1.475 18 residues pruned to eliminate duplicates Z: 10 14.182 1.513 0.869 0.904 1.000 1.000 CA 1.190 11 residues pruned to eliminate duplicates Z: 10 12.631 1.786 0.917 0.490 0.889 0.444 CA 1.398 Z: 77 65.941 2.157 1.127 0.595 0.934 0.566 CB 1.612 77 residues pruned to eliminate duplicates Z: 37 52.774 2.138 1.286 0.615 1.000 0.639 CA 1.614 37 residues pruned to eliminate duplicates Z: 6 6.763 1.587 0.431 0.841 1.000 1.000 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 10.278 1.832 0.981 0.684 0.800 0.800 CB 1.338 7 residues pruned to eliminate duplicates Z: 40 30.074 2.071 0.932 0.499 0.923 0.564 CB 1.305 40 residues pruned to eliminate duplicates Z: 9 2.788 1.426 0.869 0.274 0.750 0.375 CB 0.637 Z: 19 31.922 1.936 1.117 0.856 0.944 0.667 CB 1.434 19 residues pruned to eliminate duplicates Z: 6 11.359 1.710 0.633 0.852 1.000 1.000 CA 1.346 6 residues pruned to eliminate duplicates Z: 70 56.403 2.093 1.160 0.573 0.942 0.580 CB 1.486 70 residues pruned to eliminate duplicates 378 residues left after pruning, divided into chains as follows: A: 144 B: 37 C: 7 D: 82 E: 19 F: 7 G: 9 H: 21 I: 6 J: 19 K: 27 CC for partial structure against native data = 45.93 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.567, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.780, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.790, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.791, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.794, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.791, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1785 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 447 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 42.032 2.223 1.292 0.865 0.941 0.706 CA 1.558 B: 16 46.257 2.374 1.056 0.906 1.000 0.800 CA 1.741 15 residues pruned to eliminate duplicates C: 16 43.018 2.400 0.964 0.915 1.000 0.933 CA 1.666 D: 17 40.089 2.307 1.135 0.876 1.000 0.938 CA 1.479 18 residues pruned to eliminate duplicates E: 88 57.659 2.226 0.944 0.530 0.908 0.667 CB 1.527 17 residues pruned to eliminate duplicates F: 17 42.796 2.318 1.042 0.907 1.000 0.750 CA 1.607 17 residues pruned to eliminate duplicates G: 18 28.421 2.369 0.630 0.884 0.941 0.824 CA 1.371 H: 12 21.175 2.227 0.280 0.917 1.000 0.909 CB 1.581 12 residues pruned to eliminate duplicates I: 102 79.135 2.297 1.016 0.543 0.960 0.673 CB 1.698 72 residues pruned to eliminate duplicates J: 16 34.829 2.280 1.068 0.819 0.933 0.600 CA 1.550 16 residues pruned to eliminate duplicates K: 18 37.455 2.324 0.817 0.863 1.000 0.941 CA 1.578 18 residues pruned to eliminate duplicates L: 17 33.403 2.298 0.965 0.865 0.938 0.875 CA 1.445 17 residues pruned to eliminate duplicates M: 18 35.376 2.327 0.740 0.891 1.000 0.941 CA 1.523 18 residues pruned to eliminate duplicates N: 17 39.904 2.275 1.033 0.900 1.000 0.812 CA 1.540 17 residues pruned to eliminate duplicates O: 84 73.441 2.256 1.029 0.595 0.940 0.723 CA 1.711 18 residues pruned to eliminate duplicates P: 17 38.226 2.261 0.978 0.897 0.938 0.688 CB 1.631 17 residues pruned to eliminate duplicates Q: 40 35.016 2.157 0.941 0.559 0.846 0.590 CB 1.494 31 residues pruned to eliminate duplicates R: 18 37.380 2.151 1.151 0.856 1.000 0.706 CA 1.445 18 residues pruned to eliminate duplicates S: 19 42.157 2.179 1.093 0.887 1.000 0.889 CB 1.571 T: 17 46.239 2.303 1.418 0.917 0.875 0.750 CA 1.674 17 residues pruned to eliminate duplicates U: 15 39.156 2.462 1.130 0.902 0.857 0.786 CA 1.660 15 residues pruned to eliminate duplicates V: 33 26.056 2.031 1.000 0.424 0.875 0.531 CB 1.402 33 residues pruned to eliminate duplicates W: 147 88.460 2.261 0.987 0.533 0.959 0.616 CB 1.645 146 residues pruned to eliminate duplicates X: 17 37.673 2.301 1.273 0.841 0.938 0.688 CA 1.432 17 residues pruned to eliminate duplicates Y: 13 21.717 2.126 0.796 0.881 1.000 0.917 CB 1.189 13 residues pruned to eliminate duplicates Z: 18 43.490 2.365 1.001 0.905 1.000 0.824 CA 1.586 18 residues pruned to eliminate duplicates Z: 13 27.278 2.188 0.958 0.934 1.000 0.917 CB 1.282 13 residues pruned to eliminate duplicates Z: 17 53.373 2.424 1.290 0.930 1.000 0.625 CA 1.681 17 residues pruned to eliminate duplicates Z: 15 50.410 2.482 1.330 0.916 0.929 0.500 CB 1.772 15 residues pruned to eliminate duplicates Z: 18 35.618 2.202 0.826 0.921 0.941 0.941 CB 1.606 18 residues pruned to eliminate duplicates Z: 17 30.483 2.095 0.622 0.916 1.000 0.875 CA 1.584 17 residues pruned to eliminate duplicates Z: 119 67.481 2.187 0.974 0.474 0.915 0.576 CB 1.615 119 residues pruned to eliminate duplicates Z: 17 44.982 2.228 1.201 0.917 0.938 0.875 CA 1.726 17 residues pruned to eliminate duplicates Z: 20 25.262 2.013 0.420 0.903 1.000 0.895 CB 1.445 20 residues pruned to eliminate duplicates Z: 14 18.369 1.997 0.496 0.859 0.923 0.846 CA 1.359 Z: 18 38.382 2.180 0.947 0.932 0.941 0.765 CA 1.627 18 residues pruned to eliminate duplicates Z: 115 79.453 2.301 0.943 0.529 0.956 0.649 CB 1.691 115 residues pruned to eliminate duplicates Z: 13 27.689 1.983 0.963 0.866 1.000 0.833 CA 1.503 14 residues pruned to eliminate duplicates Z: 18 29.085 2.309 0.627 0.865 0.941 0.824 CA 1.462 18 residues pruned to eliminate duplicates Z: 15 46.097 2.437 1.287 0.918 0.929 0.643 CA 1.679 15 residues pruned to eliminate duplicates Z: 19 31.656 2.070 0.656 0.938 1.000 0.889 CA 1.514 19 residues pruned to eliminate duplicates Z: 17 41.215 2.225 1.264 0.851 0.938 0.312 CA 1.615 17 residues pruned to eliminate duplicates Z: 18 36.527 2.217 0.911 0.884 0.941 0.882 CA 1.606 18 residues pruned to eliminate duplicates Z: 12 25.671 2.121 0.743 0.865 1.000 0.818 CA 1.534 12 residues pruned to eliminate duplicates Z: 18 46.308 2.360 1.191 0.923 1.000 0.941 CA 1.527 18 residues pruned to eliminate duplicates Z: 18 38.145 2.230 0.976 0.890 0.941 0.882 CB 1.605 18 residues pruned to eliminate duplicates Z: 19 29.666 2.032 0.760 0.842 0.944 0.722 CB 1.542 Z: 11 14.507 1.948 0.694 0.594 0.900 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 50 61.175 2.318 1.102 0.568 0.980 0.796 CA 1.714 50 residues pruned to eliminate duplicates Z: 15 46.594 2.443 1.035 0.935 1.000 0.786 CA 1.745 15 residues pruned to eliminate duplicates Z: 18 34.246 2.150 1.060 0.837 1.000 0.529 CA 1.402 18 residues pruned to eliminate duplicates Z: 117 76.377 2.280 0.937 0.530 0.931 0.681 CB 1.675 117 residues pruned to eliminate duplicates Z: 18 35.838 2.233 0.807 0.891 0.941 0.882 CB 1.645 18 residues pruned to eliminate duplicates Z: 55 32.504 2.121 0.816 0.480 0.852 0.537 CB 1.376 55 residues pruned to eliminate duplicates Z: 19 31.818 2.043 0.827 0.914 1.000 0.889 CB 1.421 19 residues pruned to eliminate duplicates Z: 85 66.500 2.230 0.996 0.598 0.893 0.643 CB 1.663 85 residues pruned to eliminate duplicates Z: 16 25.505 2.214 0.307 0.929 1.000 0.867 CA 1.592 16 residues pruned to eliminate duplicates Z: 13 26.427 2.087 0.629 0.826 1.000 0.750 CA 1.692 13 residues pruned to eliminate duplicates Z: 17 50.223 2.267 1.437 0.895 1.000 0.812 CA 1.628 17 residues pruned to eliminate duplicates Z: 18 50.476 2.319 1.285 0.919 1.000 0.647 CA 1.628 18 residues pruned to eliminate duplicates Z: 13 22.016 2.187 0.371 0.931 1.000 1.000 CA 1.481 13 residues pruned to eliminate duplicates Z: 16 47.871 2.398 1.343 0.899 1.000 0.733 CA 1.573 16 residues pruned to eliminate duplicates Z: 15 13.184 1.848 1.210 0.543 0.714 0.643 CB 1.158 Z: 17 39.313 2.272 1.203 0.843 1.000 0.812 CA 1.462 17 residues pruned to eliminate duplicates Z: 18 37.533 2.132 0.933 0.867 1.000 0.824 CA 1.616 18 residues pruned to eliminate duplicates Z: 19 26.886 2.050 0.718 0.829 0.889 0.667 CB 1.524 19 residues pruned to eliminate duplicates Z: 19 32.721 2.090 0.750 0.870 1.000 0.833 CB 1.539 19 residues pruned to eliminate duplicates Z: 83 66.975 2.252 0.987 0.583 0.902 0.683 CB 1.692 83 residues pruned to eliminate duplicates Z: 17 41.714 2.370 0.902 0.940 1.000 0.875 CA 1.607 17 residues pruned to eliminate duplicates Z: 15 49.442 2.465 1.247 0.927 0.929 0.500 CB 1.800 15 residues pruned to eliminate duplicates Z: 133 77.880 2.251 0.976 0.500 0.894 0.614 CB 1.705 133 residues pruned to eliminate duplicates Z: 19 37.870 2.064 1.038 0.900 1.000 0.778 CB 1.516 19 residues pruned to eliminate duplicates Z: 14 8.778 1.818 0.788 0.481 0.692 0.385 CB 1.103 Z: 67 40.710 2.156 0.805 0.506 0.879 0.667 CB 1.456 67 residues pruned to eliminate duplicates Z: 17 36.488 2.245 1.145 0.884 0.938 0.750 CA 1.461 17 residues pruned to eliminate duplicates Z: 18 41.672 2.244 1.206 0.883 1.000 0.882 CA 1.477 18 residues pruned to eliminate duplicates Z: 12 22.902 2.035 0.823 0.836 0.909 0.636 CB 1.533 12 residues pruned to eliminate duplicates Z: 18 38.682 2.223 0.976 0.938 1.000 0.706 CB 1.486 19 residues pruned to eliminate duplicates Z: 16 37.358 2.323 1.153 0.879 0.933 0.667 CA 1.498 16 residues pruned to eliminate duplicates Z: 48 64.327 2.353 1.197 0.562 0.957 0.702 CA 1.785 48 residues pruned to eliminate duplicates Z: 18 48.528 2.368 1.163 0.921 1.000 0.706 CA 1.616 18 residues pruned to eliminate duplicates Z: 83 73.951 2.265 0.997 0.614 0.951 0.756 CA 1.704 84 residues pruned to eliminate duplicates Z: 19 31.661 2.057 0.787 0.898 1.000 0.778 CB 1.453 19 residues pruned to eliminate duplicates Z: 50 49.197 2.279 0.946 0.525 0.918 0.612 CA 1.683 50 residues pruned to eliminate duplicates Z: 57 41.444 2.126 0.957 0.509 0.929 0.625 CB 1.421 57 residues pruned to eliminate duplicates Z: 52 55.425 2.248 1.010 0.550 0.961 0.745 CA 1.703 52 residues pruned to eliminate duplicates Z: 15 35.296 2.300 0.856 0.904 1.000 0.857 CB 1.574 15 residues pruned to eliminate duplicates Z: 13 33.211 2.202 1.054 0.916 1.000 0.833 CB 1.496 13 residues pruned to eliminate duplicates Z: 15 48.690 2.419 1.367 0.910 0.929 0.786 CA 1.735 15 residues pruned to eliminate duplicates Z: 17 37.036 2.285 1.058 0.898 1.000 0.812 CA 1.408 17 residues pruned to eliminate duplicates Z: 19 36.298 2.045 0.830 0.920 1.000 0.944 CB 1.611 19 residues pruned to eliminate duplicates Z: 76 78.232 2.297 1.144 0.613 0.960 0.533 CB 1.717 76 residues pruned to eliminate duplicates Z: 50 52.520 2.253 0.995 0.547 0.939 0.531 CB 1.699 50 residues pruned to eliminate duplicates Z: 19 41.097 2.175 0.921 0.896 1.000 0.889 CB 1.661 19 residues pruned to eliminate duplicates Z: 66 42.502 2.127 0.922 0.528 0.862 0.615 CB 1.456 66 residues pruned to eliminate duplicates Z: 19 37.845 2.168 0.963 0.874 0.944 0.778 CA 1.615 19 residues pruned to eliminate duplicates Z: 95 79.238 2.324 0.974 0.564 0.968 0.691 CA 1.730 95 residues pruned to eliminate duplicates Z: 18 46.312 2.349 1.150 0.891 1.000 0.941 CA 1.598 18 residues pruned to eliminate duplicates Z: 38 32.862 2.124 1.146 0.546 0.838 0.622 CB 1.352 38 residues pruned to eliminate duplicates Z: 73 68.908 2.231 1.090 0.575 0.958 0.667 CB 1.690 73 residues pruned to eliminate duplicates Z: 17 17.666 2.054 0.847 0.413 1.000 0.562 CB 1.275 17 residues pruned to eliminate duplicates Z: 22 17.941 1.845 0.838 0.581 0.905 0.571 CB 1.181 14 residues pruned to eliminate duplicates Z: 15 40.124 2.421 0.935 0.910 0.929 0.714 CA 1.749 15 residues pruned to eliminate duplicates Z: 145 85.823 2.264 0.946 0.547 0.938 0.618 CB 1.654 145 residues pruned to eliminate duplicates Z: 58 33.129 2.108 0.894 0.459 0.860 0.544 CB 1.333 58 residues pruned to eliminate duplicates Z: 137 79.647 2.254 0.912 0.539 0.926 0.691 CB 1.647 137 residues pruned to eliminate duplicates Z: 11 25.368 2.081 0.703 0.876 1.000 0.800 CA 1.646 11 residues pruned to eliminate duplicates Z: 13 24.120 2.151 0.955 0.906 1.000 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 49 62.324 2.335 1.070 0.571 1.000 0.771 CA 1.737 49 residues pruned to eliminate duplicates Z: 51 35.039 2.140 0.955 0.489 0.860 0.560 CB 1.392 51 residues pruned to eliminate duplicates Z: 19 32.712 2.037 1.078 0.918 1.000 0.833 CB 1.285 19 residues pruned to eliminate duplicates Z: 10 8.826 1.829 0.793 0.426 0.778 0.444 CB 1.246 Z: 145 81.186 2.273 0.910 0.520 0.931 0.639 CB 1.642 145 residues pruned to eliminate duplicates Z: 12 9.438 1.703 0.708 0.422 0.727 0.455 CA 1.459 Z: 20 37.497 2.013 1.212 0.900 1.000 0.789 CB 1.381 19 residues pruned to eliminate duplicates Z: 17 41.977 2.257 1.008 0.907 1.000 0.812 CB 1.645 17 residues pruned to eliminate duplicates Z: 8 16.085 2.097 1.205 0.691 0.857 0.571 CB 1.289 8 residues pruned to eliminate duplicates Z: 49 57.423 2.316 1.073 0.535 0.938 0.646 CA 1.779 49 residues pruned to eliminate duplicates Z: 19 30.033 2.063 0.693 0.864 1.000 0.778 CB 1.487 19 residues pruned to eliminate duplicates Z: 17 36.766 2.252 1.046 0.886 0.938 0.812 CB 1.535 17 residues pruned to eliminate duplicates Z: 19 33.943 2.166 0.795 0.874 1.000 0.833 CA 1.497 19 residues pruned to eliminate duplicates Z: 17 24.591 2.163 0.743 0.847 0.938 0.938 CA 1.291 17 residues pruned to eliminate duplicates Z: 78 60.434 2.166 1.012 0.532 0.935 0.701 CA 1.638 78 residues pruned to eliminate duplicates Z: 48 68.549 2.331 1.277 0.569 0.979 0.617 CA 1.801 48 residues pruned to eliminate duplicates Z: 14 15.273 1.587 0.860 0.701 0.846 0.692 O 1.413 13 residues pruned to eliminate duplicates Z: 105 82.354 2.326 0.988 0.543 0.962 0.673 CB 1.741 105 residues pruned to eliminate duplicates Z: 25 16.292 1.844 0.718 0.506 0.833 0.667 CB 1.252 18 residues pruned to eliminate duplicates Z: 18 24.700 2.133 0.826 0.630 0.824 0.765 CA 1.652 13 residues pruned to eliminate duplicates Z: 18 44.169 2.195 1.287 0.888 1.000 0.706 CA 1.538 18 residues pruned to eliminate duplicates Z: 83 71.151 2.254 1.003 0.607 0.939 0.756 CB 1.675 83 residues pruned to eliminate duplicates Z: 52 54.803 2.235 1.012 0.534 0.980 0.627 CB 1.684 52 residues pruned to eliminate duplicates Z: 18 42.306 2.309 1.109 0.904 0.941 0.824 CB 1.594 18 residues pruned to eliminate duplicates Z: 19 29.034 2.127 0.602 0.918 0.944 0.944 CA 1.498 19 residues pruned to eliminate duplicates Z: 13 23.675 2.042 0.667 0.890 1.000 0.833 N 1.445 13 residues pruned to eliminate duplicates Z: 17 37.851 2.262 1.236 0.873 0.938 0.688 CA 1.453 17 residues pruned to eliminate duplicates Z: 12 28.079 2.136 0.746 0.862 1.000 0.636 N 1.667 14 residues pruned to eliminate duplicates Z: 18 34.658 2.103 0.717 0.912 1.000 0.882 CB 1.649 18 residues pruned to eliminate duplicates Z: 10 11.810 1.964 0.855 0.630 0.778 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 17 58.130 2.408 1.424 0.943 1.000 0.812 CA 1.725 17 residues pruned to eliminate duplicates Z: 13 21.762 2.162 1.044 0.900 0.917 0.750 CB 1.107 13 residues pruned to eliminate duplicates Z: 9 10.561 1.988 0.922 0.632 0.750 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 7 5.167 1.494 0.905 0.468 0.667 0.333 N 1.149 Z: 50 35.832 2.160 0.933 0.445 0.878 0.510 CB 1.479 50 residues pruned to eliminate duplicates Z: 13 27.242 2.180 0.934 0.917 1.000 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 84 74.528 2.241 1.095 0.614 0.916 0.723 CB 1.708 83 residues pruned to eliminate duplicates Z: 16 51.509 2.335 1.434 0.903 1.000 0.733 CA 1.668 16 residues pruned to eliminate duplicates Z: 9 8.389 1.893 0.446 0.520 0.875 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 8 9.610 1.786 0.687 0.574 0.857 0.714 CB 1.309 9 residues pruned to eliminate duplicates Z: 49 60.442 2.324 1.114 0.567 0.979 0.688 CA 1.700 49 residues pruned to eliminate duplicates Z: 7 8.852 1.667 0.692 0.635 0.833 0.333 CA 1.355 7 residues pruned to eliminate duplicates Z: 14 23.160 1.892 0.695 0.860 1.000 0.846 CB 1.473 14 residues pruned to eliminate duplicates Z: 13 13.671 1.827 0.459 0.822 0.917 0.917 CA 1.222 13 residues pruned to eliminate duplicates Z: 48 60.231 2.288 1.077 0.601 0.979 0.702 CA 1.716 48 residues pruned to eliminate duplicates Z: 17 39.993 2.234 0.927 0.918 1.000 0.875 CA 1.637 17 residues pruned to eliminate duplicates Z: 12 24.887 2.172 1.060 0.877 0.909 0.545 CB 1.340 12 residues pruned to eliminate duplicates Z: 145 82.160 2.269 0.900 0.523 0.931 0.646 CB 1.668 145 residues pruned to eliminate duplicates Z: 18 32.079 2.089 1.167 0.877 0.941 0.882 CB 1.327 19 residues pruned to eliminate duplicates Z: 30 26.859 2.019 0.850 0.527 0.862 0.621 CB 1.509 30 residues pruned to eliminate duplicates Z: 58 55.221 2.204 1.010 0.557 0.930 0.737 CB 1.680 58 residues pruned to eliminate duplicates Z: 9 6.107 1.536 1.027 0.428 0.625 0.500 C 1.196 9 residues pruned to eliminate duplicates Z: 12 26.654 2.307 0.480 0.938 1.000 0.909 CB 1.637 12 residues pruned to eliminate duplicates Z: 12 26.315 2.148 0.730 0.883 1.000 0.818 CA 1.544 12 residues pruned to eliminate duplicates Z: 49 60.603 2.317 1.114 0.577 0.958 0.708 CA 1.730 49 residues pruned to eliminate duplicates Z: 58 58.712 2.210 1.042 0.563 0.982 0.719 CB 1.649 58 residues pruned to eliminate duplicates Z: 11 21.888 2.163 0.448 0.881 1.000 0.800 CA 1.600 11 residues pruned to eliminate duplicates Z: 45 32.135 1.968 0.804 0.547 0.886 0.636 CB 1.471 45 residues pruned to eliminate duplicates Z: 8 5.080 1.726 -0.128 0.627 1.000 0.714 CB 1.132 Z: 51 59.674 2.305 1.140 0.555 0.960 0.720 CB 1.690 51 residues pruned to eliminate duplicates Z: 19 36.550 2.067 1.238 0.919 1.000 0.611 CB 1.312 19 residues pruned to eliminate duplicates Z: 19 35.718 2.170 0.812 0.902 1.000 0.889 CA 1.528 19 residues pruned to eliminate duplicates Z: 44 50.634 2.192 1.076 0.563 0.953 0.628 CA 1.674 44 residues pruned to eliminate duplicates Z: 19 36.994 2.087 1.143 0.896 1.000 0.722 CB 1.396 19 residues pruned to eliminate duplicates Z: 45 35.052 2.118 1.112 0.540 0.841 0.523 CB 1.351 45 residues pruned to eliminate duplicates Z: 50 55.309 2.262 1.026 0.551 0.980 0.653 CA 1.675 50 residues pruned to eliminate duplicates Z: 6 11.833 1.838 0.939 0.665 1.000 0.800 CB 1.275 Z: 8 5.965 1.511 0.660 0.419 0.857 0.571 N 1.141 Z: 84 72.502 2.251 1.059 0.607 0.952 0.687 CB 1.630 84 residues pruned to eliminate duplicates Z: 19 37.502 2.170 0.881 0.895 1.000 0.944 CB 1.553 19 residues pruned to eliminate duplicates Z: 16 43.167 2.372 1.376 0.822 0.933 0.600 CA 1.602 16 residues pruned to eliminate duplicates Z: 61 50.466 2.259 0.915 0.516 0.933 0.600 CB 1.587 61 residues pruned to eliminate duplicates Z: 17 29.228 2.248 0.667 0.883 0.938 0.625 CB 1.504 17 residues pruned to eliminate duplicates Z: 8 3.107 1.473 0.187 0.269 0.714 0.429 O 1.223 8 residues pruned to eliminate duplicates Z: 6 8.196 1.534 0.741 0.746 1.000 0.800 CA 1.102 6 residues pruned to eliminate duplicates Z: 13 25.368 2.155 0.586 0.919 1.000 1.000 CB 1.510 13 residues pruned to eliminate duplicates Z: 14 11.938 2.019 0.409 0.408 0.846 0.538 CB 1.515 14 residues pruned to eliminate duplicates Z: 93 73.649 2.270 1.094 0.533 0.924 0.565 CB 1.692 93 residues pruned to eliminate duplicates Z: 22 27.289 2.130 1.075 0.407 0.905 0.476 CA 1.642 22 residues pruned to eliminate duplicates Z: 34 26.560 2.066 0.694 0.454 0.970 0.636 CB 1.428 34 residues pruned to eliminate duplicates Z: 145 81.029 2.237 1.028 0.545 0.910 0.667 CB 1.565 145 residues pruned to eliminate duplicates Z: 104 80.394 2.319 1.007 0.521 0.981 0.660 CA 1.699 104 residues pruned to eliminate duplicates Z: 29 31.047 2.059 0.979 0.610 0.893 0.643 CB 1.453 32 residues pruned to eliminate duplicates Z: 13 6.528 1.869 0.170 0.446 0.833 0.583 CB 1.094 8 residues pruned to eliminate duplicates Z: 10 3.702 1.705 0.046 0.214 0.778 0.222 O 1.246 Z: 12 26.828 2.143 0.897 0.871 0.909 0.909 CA 1.596 12 residues pruned to eliminate duplicates Z: 78 67.226 2.223 1.017 0.569 0.948 0.675 CA 1.686 78 residues pruned to eliminate duplicates Z: 18 35.757 2.155 0.980 0.909 1.000 0.412 CB 1.443 18 residues pruned to eliminate duplicates Z: 185 90.399 2.204 0.975 0.513 0.940 0.614 CB 1.608 173 residues pruned to eliminate duplicates Z: 17 33.989 2.215 0.943 0.910 1.000 0.938 CA 1.400 17 residues pruned to eliminate duplicates Z: 57 33.940 2.114 0.826 0.476 0.857 0.679 CB 1.404 57 residues pruned to eliminate duplicates Z: 19 33.230 2.133 0.599 0.921 1.000 1.000 CA 1.615 19 residues pruned to eliminate duplicates Z: 15 17.214 2.014 0.839 0.551 0.857 0.714 CA 1.379 15 residues pruned to eliminate duplicates Z: 49 67.353 2.336 1.236 0.572 1.000 0.667 CB 1.736 49 residues pruned to eliminate duplicates Z: 20 10.525 1.857 0.497 0.428 0.789 0.526 CB 1.185 12 residues pruned to eliminate duplicates Z: 18 29.693 2.098 0.593 0.883 1.000 0.882 CA 1.558 18 residues pruned to eliminate duplicates Z: 18 27.426 2.257 0.483 0.900 1.000 0.941 CA 1.420 18 residues pruned to eliminate duplicates Z: 59 35.250 2.014 0.662 0.485 0.914 0.569 CB 1.536 59 residues pruned to eliminate duplicates Z: 25 30.428 2.186 0.947 0.590 0.875 0.708 CB 1.531 25 residues pruned to eliminate duplicates Z: 15 40.045 2.501 1.095 0.901 0.929 0.929 CA 1.570 15 residues pruned to eliminate duplicates Z: 149 89.700 2.274 0.994 0.554 0.919 0.662 CB 1.679 145 residues pruned to eliminate duplicates Z: 14 4.159 1.669 0.293 0.401 0.846 0.385 CB 0.701 Z: 38 20.157 1.991 0.609 0.375 0.811 0.486 CB 1.459 38 residues pruned to eliminate duplicates Z: 19 36.858 2.066 1.146 0.898 1.000 0.667 CB 1.401 19 residues pruned to eliminate duplicates Z: 38 44.097 2.201 1.064 0.636 0.919 0.595 CB 1.529 38 residues pruned to eliminate duplicates Z: 71 49.146 2.209 0.902 0.495 0.943 0.586 CB 1.489 71 residues pruned to eliminate duplicates Z: 26 14.459 2.010 0.696 0.278 0.840 0.320 CB 1.298 26 residues pruned to eliminate duplicates Z: 17 43.648 2.226 1.322 0.910 0.938 0.500 CB 1.597 17 residues pruned to eliminate duplicates Z: 18 35.813 2.142 1.119 0.934 1.000 0.941 CB 1.335 18 residues pruned to eliminate duplicates Z: 19 34.261 2.047 0.941 0.916 1.000 0.944 CB 1.436 19 residues pruned to eliminate duplicates Z: 20 37.202 2.023 1.111 0.892 1.000 0.789 CB 1.436 20 residues pruned to eliminate duplicates Z: 16 27.419 2.182 1.220 0.467 0.933 0.667 CB 1.620 16 residues pruned to eliminate duplicates Z: 18 38.693 2.232 0.775 0.937 1.000 0.941 CB 1.648 18 residues pruned to eliminate duplicates Z: 15 9.216 1.838 0.372 0.521 0.786 0.714 CB 1.217 15 residues pruned to eliminate duplicates Z: 13 21.616 2.080 1.001 0.892 0.917 0.417 CB 1.175 13 residues pruned to eliminate duplicates Z: 16 34.274 2.275 0.984 0.864 0.933 0.667 CA 1.540 16 residues pruned to eliminate duplicates Z: 13 27.763 2.187 0.777 0.924 1.000 0.833 CB 1.448 13 residues pruned to eliminate duplicates Z: 14 8.738 1.809 0.623 0.313 0.769 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 22 9.904 1.868 0.943 0.265 0.714 0.476 CB 1.090 22 residues pruned to eliminate duplicates Z: 16 33.148 2.185 0.602 0.930 1.000 0.933 CA 1.710 16 residues pruned to eliminate duplicates Z: 75 44.847 2.166 0.917 0.466 0.905 0.635 CB 1.436 75 residues pruned to eliminate duplicates Z: 11 18.285 2.003 1.051 0.591 0.900 0.500 CB 1.432 Z: 103 76.517 2.281 0.983 0.532 0.951 0.608 CA 1.707 103 residues pruned to eliminate duplicates Z: 7 9.594 1.908 0.701 0.501 1.000 0.667 CB 1.205 Z: 8 4.934 1.708 0.151 0.531 0.857 0.571 CB 1.073 Z: 19 36.023 2.081 1.049 0.909 1.000 0.722 CB 1.413 19 residues pruned to eliminate duplicates Z: 17 8.522 1.924 0.608 0.172 0.812 0.438 CB 1.262 17 residues pruned to eliminate duplicates Z: 12 24.670 2.095 0.729 0.892 1.000 0.909 CA 1.475 12 residues pruned to eliminate duplicates Z: 18 35.691 2.189 0.695 0.932 1.000 0.588 CA 1.629 18 residues pruned to eliminate duplicates Z: 7 3.905 1.556 0.778 0.327 0.667 0.500 O 1.046 Z: 12 28.834 2.152 0.995 0.866 1.000 0.818 CA 1.482 12 residues pruned to eliminate duplicates Z: 7 7.182 1.774 0.543 0.512 0.833 0.500 N 1.270 7 residues pruned to eliminate duplicates Z: 84 50.722 2.177 0.857 0.491 0.928 0.639 CB 1.498 84 residues pruned to eliminate duplicates Z: 11 5.216 1.614 0.576 0.272 0.800 0.400 N 1.050 Z: 11 20.668 2.246 0.331 0.857 1.000 0.800 CA 1.611 11 residues pruned to eliminate duplicates Z: 12 21.853 2.277 0.584 0.881 1.000 0.909 CB 1.323 12 residues pruned to eliminate duplicates Z: 18 18.081 2.031 0.617 0.388 1.000 0.647 CA 1.504 18 residues pruned to eliminate duplicates Z: 12 20.832 1.886 0.876 0.741 0.909 0.818 CA 1.574 12 residues pruned to eliminate duplicates Z: 50 42.424 2.105 0.807 0.560 0.959 0.653 CB 1.567 50 residues pruned to eliminate duplicates Z: 19 35.403 2.111 1.020 0.824 0.944 0.389 CB 1.566 18 residues pruned to eliminate duplicates Z: 6 4.973 1.595 0.264 0.708 0.800 0.600 CA 1.141 Z: 59 52.474 2.174 0.872 0.555 0.966 0.741 CB 1.661 59 residues pruned to eliminate duplicates Z: 133 79.969 2.250 0.994 0.529 0.939 0.712 CB 1.604 133 residues pruned to eliminate duplicates Z: 7 3.704 1.907 0.191 0.452 0.833 0.500 CB 0.840 Z: 48 62.925 2.304 1.149 0.593 0.979 0.702 CB 1.733 48 residues pruned to eliminate duplicates Z: 46 29.114 2.126 0.801 0.381 0.889 0.578 CB 1.448 46 residues pruned to eliminate duplicates Z: 10 4.564 1.480 0.588 0.343 0.667 0.444 N 1.152 10 residues pruned to eliminate duplicates Z: 11 12.823 1.903 0.535 0.549 0.900 0.400 CB 1.470 11 residues pruned to eliminate duplicates Z: 50 53.581 2.248 0.850 0.584 0.980 0.673 CB 1.734 50 residues pruned to eliminate duplicates Z: 27 16.257 1.724 0.729 0.504 0.885 0.654 CB 1.204 23 residues pruned to eliminate duplicates Z: 59 52.579 2.181 0.935 0.554 0.931 0.741 CA 1.667 59 residues pruned to eliminate duplicates 6 1.973 1.475 0.563 0.341 0.400 0.400 CB 1.138 ? Z: 22 31.792 2.045 1.044 0.742 0.952 0.524 CB 1.403 22 residues pruned to eliminate duplicates Z: 31 45.344 2.273 1.114 0.690 0.900 0.700 CB 1.609 31 residues pruned to eliminate duplicates Z: 7 3.016 1.750 0.349 0.472 0.833 0.667 CB 0.644 Z: 6 4.628 1.633 0.218 0.485 0.800 0.600 O 1.322 Z: 57 48.398 2.204 0.859 0.500 0.946 0.661 CB 1.669 57 residues pruned to eliminate duplicates Z: 7 7.651 1.862 0.451 0.381 1.000 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 6.633 1.570 0.439 0.730 0.833 0.667 CA 1.169 7 residues pruned to eliminate duplicates Z: 6 2.211 1.510 0.248 0.297 0.600 0.400 N 1.097 Z: 7 8.138 1.769 0.439 0.487 1.000 0.667 CA 1.322 Z: 9 11.172 1.865 0.870 0.405 0.875 0.625 CB 1.431 13 residues pruned to eliminate duplicates Z: 16 20.396 1.793 1.027 0.741 0.867 0.533 CB 1.347 16 residues pruned to eliminate duplicates Z: 145 87.620 2.268 0.999 0.556 0.924 0.667 CB 1.651 145 residues pruned to eliminate duplicates Z: 18 46.424 2.281 1.167 0.899 1.000 0.588 CA 1.628 18 residues pruned to eliminate duplicates Z: 52 58.564 2.239 1.112 0.574 0.941 0.765 CB 1.716 52 residues pruned to eliminate duplicates Z: 19 32.995 2.057 0.719 0.910 1.000 0.889 CB 1.560 19 residues pruned to eliminate duplicates Z: 46 65.574 2.318 1.229 0.621 0.956 0.778 CA 1.766 46 residues pruned to eliminate duplicates Z: 6 4.985 1.599 0.255 0.811 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 8 6.733 1.974 0.733 0.415 0.857 0.571 CB 0.949 8 residues pruned to eliminate duplicates Z: 36 48.561 2.306 0.871 0.658 1.000 0.800 CA 1.643 36 residues pruned to eliminate duplicates Z: 32 24.701 2.114 0.870 0.378 0.871 0.613 CB 1.468 32 residues pruned to eliminate duplicates Z: 6 2.251 1.820 -0.127 0.628 0.800 0.800 CB 0.702 Z: 138 88.773 2.292 1.065 0.550 0.920 0.657 CB 1.659 138 residues pruned to eliminate duplicates 6 1.636 1.394 -0.313 0.413 1.000 0.400 CB 0.837 ? Z: 7 12.698 1.772 0.503 0.835 1.000 1.000 CA 1.458 Z: 99 76.315 2.280 0.992 0.548 0.939 0.663 CA 1.725 99 residues pruned to eliminate duplicates Z: 6 2.643 1.544 0.518 0.297 0.600 0.600 CB 1.054 Z: 9 11.385 1.807 0.986 0.499 0.750 0.500 N 1.497 8 residues pruned to eliminate duplicates Z: 36 29.453 2.148 0.819 0.369 0.943 0.629 CB 1.554 36 residues pruned to eliminate duplicates Z: 17 10.774 1.828 0.641 0.410 0.875 0.562 CB 1.128 17 residues pruned to eliminate duplicates Z: 8 6.602 1.805 0.437 0.458 1.000 0.857 CB 1.005 6 residues pruned to eliminate duplicates Z: 7 11.347 1.857 0.684 0.725 0.833 0.833 CA 1.452 7 residues pruned to eliminate duplicates Z: 19 29.171 2.036 0.827 0.871 0.944 0.722 CA 1.427 19 residues pruned to eliminate duplicates Z: 15 30.702 2.214 1.275 0.479 1.000 0.786 CA 1.665 15 residues pruned to eliminate duplicates Z: 21 16.263 1.961 0.410 0.538 0.850 0.550 CB 1.490 21 residues pruned to eliminate duplicates Z: 15 33.189 2.334 1.149 0.868 0.929 0.786 CA 1.393 15 residues pruned to eliminate duplicates Z: 6 4.964 1.510 0.268 0.530 1.000 0.600 CA 1.126 Z: 28 38.511 2.266 1.008 0.626 0.852 0.593 CB 1.698 28 residues pruned to eliminate duplicates Z: 35 33.202 2.170 0.925 0.530 0.882 0.559 CB 1.500 35 residues pruned to eliminate duplicates Z: 13 21.263 2.163 0.615 0.871 0.917 0.667 CB 1.399 13 residues pruned to eliminate duplicates Z: 6 3.538 1.777 0.455 0.405 0.800 0.400 CB 0.845 6 residues pruned to eliminate duplicates Z: 74 76.571 2.298 1.083 0.622 0.945 0.671 CA 1.766 74 residues pruned to eliminate duplicates Z: 6 2.637 1.469 0.247 0.480 1.000 0.600 CB 0.657 Z: 7 4.135 1.769 -0.357 0.744 1.000 0.833 CB 1.193 7 residues pruned to eliminate duplicates Z: 18 43.840 2.213 1.095 0.939 0.941 0.824 CB 1.693 18 residues pruned to eliminate duplicates Z: 7 2.921 1.464 0.346 0.457 0.667 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 13.271 2.020 0.533 0.675 0.857 0.714 CA 1.609 8 residues pruned to eliminate duplicates Z: 52 53.051 2.212 0.934 0.579 0.961 0.647 CA 1.675 52 residues pruned to eliminate duplicates Z: 11 9.228 1.750 0.721 0.512 0.900 0.800 CB 1.064 11 residues pruned to eliminate duplicates Z: 13 15.377 1.642 0.714 0.763 1.000 0.833 CB 1.248 13 residues pruned to eliminate duplicates Z: 21 15.265 1.913 0.562 0.454 0.800 0.600 CB 1.496 27 residues pruned to eliminate duplicates Z: 52 50.544 2.166 1.006 0.539 0.961 0.686 CB 1.631 52 residues pruned to eliminate duplicates Z: 6 3.628 1.409 0.598 0.583 0.800 0.800 CB 0.832 Z: 13 30.563 2.196 1.056 0.917 1.000 0.833 CB 1.379 13 residues pruned to eliminate duplicates Z: 20 25.624 1.981 0.740 0.688 0.895 0.737 CB 1.605 20 residues pruned to eliminate duplicates Z: 19 7.120 1.630 0.532 0.292 0.722 0.444 CB 1.176 15 residues pruned to eliminate duplicates Z: 9 5.069 1.776 0.021 0.670 0.875 0.625 CB 0.966 9 residues pruned to eliminate duplicates Z: 68 60.194 2.280 0.883 0.581 0.925 0.642 CA 1.712 68 residues pruned to eliminate duplicates Z: 78 60.909 2.143 1.056 0.602 0.922 0.701 CB 1.552 78 residues pruned to eliminate duplicates Z: 19 38.604 2.077 1.300 0.926 1.000 0.833 CB 1.336 19 residues pruned to eliminate duplicates Z: 73 46.991 2.145 0.993 0.508 0.917 0.653 CB 1.402 73 residues pruned to eliminate duplicates Z: 30 33.501 2.067 1.122 0.581 0.862 0.586 CB 1.522 30 residues pruned to eliminate duplicates Z: 77 77.654 2.330 1.075 0.605 0.961 0.763 CA 1.736 77 residues pruned to eliminate duplicates Z: 37 21.326 1.969 0.737 0.442 0.806 0.556 CB 1.369 15 residues pruned to eliminate duplicates Z: 6 12.724 1.738 0.807 0.875 1.000 1.000 CA 1.318 6 residues pruned to eliminate duplicates Z: 20 24.256 2.108 1.019 0.434 0.895 0.579 CB 1.565 20 residues pruned to eliminate duplicates 6 1.440 1.795 0.088 0.446 0.800 0.400 CB 0.436 ? Z: 7 5.373 1.803 0.365 0.426 0.833 0.167 CB 1.155 9 residues pruned to eliminate duplicates Z: 76 74.441 2.338 1.119 0.600 0.920 0.693 CA 1.714 76 residues pruned to eliminate duplicates Z: 25 7.991 1.581 0.207 0.370 0.958 0.583 CB 1.026 Z: 11 12.021 1.560 0.733 0.914 1.000 0.800 CB 0.994 11 residues pruned to eliminate duplicates Z: 20 20.546 2.014 0.491 0.516 0.947 0.632 CB 1.630 20 residues pruned to eliminate duplicates Z: 58 58.838 2.213 1.005 0.574 0.982 0.772 CB 1.665 58 residues pruned to eliminate duplicates Z: 40 41.403 2.193 0.800 0.582 0.974 0.795 CA 1.593 40 residues pruned to eliminate duplicates Z: 71 55.172 2.135 0.902 0.574 0.943 0.700 CB 1.605 71 residues pruned to eliminate duplicates Z: 7 3.094 1.600 0.392 0.479 0.833 0.667 CA 0.696 Z: 10 6.841 1.780 0.531 0.343 0.889 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 12 7.679 1.851 0.590 0.437 0.818 0.364 CB 1.027 Z: 48 52.725 2.188 0.975 0.576 0.979 0.574 CB 1.690 48 residues pruned to eliminate duplicates Z: 7 5.859 1.787 0.290 0.467 1.000 0.833 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 20.183 2.220 0.999 0.763 1.000 0.714 CB 1.361 8 residues pruned to eliminate duplicates Z: 6 7.586 1.557 0.767 0.561 1.000 1.000 CA 1.163 6 residues pruned to eliminate duplicates Z: 19 32.775 2.207 1.103 0.443 1.000 0.778 CB 1.765 19 residues pruned to eliminate duplicates Z: 67 41.894 2.154 0.839 0.449 0.894 0.576 CB 1.534 67 residues pruned to eliminate duplicates Z: 18 23.639 1.977 0.951 0.667 0.882 0.765 CB 1.444 18 residues pruned to eliminate duplicates Z: 14 4.793 1.540 0.173 0.341 0.846 0.462 N 1.034 14 residues pruned to eliminate duplicates Z: 43 50.546 2.215 1.169 0.570 0.929 0.643 CB 1.633 43 residues pruned to eliminate duplicates Z: 9 12.447 1.618 0.547 0.853 1.000 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 18 40.124 2.117 0.970 0.908 1.000 0.941 CA 1.657 18 residues pruned to eliminate duplicates Z: 8 4.774 1.421 0.432 0.499 1.000 1.000 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 4.925 1.309 0.595 0.466 1.000 0.600 O 1.092 Z: 30 34.274 2.146 1.001 0.630 0.862 0.586 CB 1.521 30 residues pruned to eliminate duplicates Z: 89 56.592 2.186 0.945 0.513 0.898 0.580 CB 1.560 89 residues pruned to eliminate duplicates Z: 10 12.269 1.756 0.714 0.529 0.889 0.889 CB 1.485 Z: 6 9.923 1.678 0.689 0.726 1.000 1.000 CB 1.277 Using tripeptides from previous cycle as seeds Z: 7 4.449 1.596 0.671 0.255 0.833 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 142 84.002 2.274 0.932 0.539 0.950 0.667 CB 1.631 142 residues pruned to eliminate duplicates Z: 11 14.717 1.996 0.827 0.583 0.900 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 56 41.060 2.191 0.879 0.489 0.927 0.600 CB 1.467 56 residues pruned to eliminate duplicates Z: 12 11.809 1.959 0.722 0.500 0.909 0.545 CB 1.161 11 residues pruned to eliminate duplicates Z: 16 19.006 1.889 0.673 0.721 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 77 43.677 2.168 0.838 0.476 0.882 0.632 CB 1.462 77 residues pruned to eliminate duplicates Z: 65 40.868 2.185 0.783 0.491 0.922 0.656 CB 1.435 65 residues pruned to eliminate duplicates Z: 58 35.767 2.135 0.908 0.471 0.877 0.614 CB 1.365 58 residues pruned to eliminate duplicates Z: 56 39.024 2.133 0.856 0.492 0.945 0.545 CB 1.417 56 residues pruned to eliminate duplicates Z: 30 37.611 2.174 0.946 0.587 0.966 0.552 CB 1.573 30 residues pruned to eliminate duplicates Z: 144 84.786 2.290 0.985 0.539 0.916 0.671 CB 1.639 144 residues pruned to eliminate duplicates Z: 47 39.835 2.150 1.068 0.555 0.913 0.522 CB 1.371 47 residues pruned to eliminate duplicates Z: 57 40.686 2.171 0.922 0.502 0.929 0.554 CB 1.401 57 residues pruned to eliminate duplicates Z: 32 33.374 2.106 0.892 0.567 0.935 0.484 CB 1.507 32 residues pruned to eliminate duplicates Z: 135 88.547 2.285 1.011 0.560 0.948 0.672 CB 1.657 135 residues pruned to eliminate duplicates Z: 40 37.326 2.182 1.118 0.557 0.872 0.513 CB 1.404 40 residues pruned to eliminate duplicates Z: 75 48.925 2.192 0.883 0.526 0.919 0.649 CB 1.462 75 residues pruned to eliminate duplicates Z: 75 49.705 2.174 0.912 0.491 0.932 0.568 CB 1.503 75 residues pruned to eliminate duplicates Z: 75 44.378 2.177 0.801 0.486 0.932 0.595 CB 1.432 75 residues pruned to eliminate duplicates Z: 41 38.278 2.170 0.957 0.550 0.925 0.600 CB 1.467 41 residues pruned to eliminate duplicates Z: 47 36.839 2.134 1.021 0.542 0.848 0.652 CB 1.426 47 residues pruned to eliminate duplicates Z: 58 32.328 2.107 0.842 0.465 0.842 0.491 CB 1.358 58 residues pruned to eliminate duplicates Z: 49 33.608 2.156 0.922 0.448 0.896 0.479 CB 1.378 49 residues pruned to eliminate duplicates Z: 115 78.120 2.285 0.952 0.517 0.947 0.658 CB 1.702 115 residues pruned to eliminate duplicates Z: 47 30.407 2.131 0.689 0.402 0.957 0.652 CB 1.444 47 residues pruned to eliminate duplicates Z: 42 37.476 2.166 0.937 0.523 0.902 0.683 CB 1.511 42 residues pruned to eliminate duplicates Z: 58 37.366 2.130 0.947 0.487 0.860 0.596 CB 1.406 58 residues pruned to eliminate duplicates Z: 46 41.721 2.188 1.098 0.535 0.911 0.667 CB 1.437 46 residues pruned to eliminate duplicates Z: 75 43.860 2.128 0.864 0.452 0.919 0.608 CB 1.468 75 residues pruned to eliminate duplicates Z: 57 38.993 2.175 0.916 0.486 0.911 0.679 CB 1.393 57 residues pruned to eliminate duplicates Z: 98 66.718 2.235 0.993 0.532 0.928 0.639 CB 1.588 98 residues pruned to eliminate duplicates Z: 45 31.542 2.125 0.798 0.433 0.909 0.614 CB 1.468 45 residues pruned to eliminate duplicates Z: 103 80.979 2.315 0.994 0.550 0.961 0.696 CA 1.721 103 residues pruned to eliminate duplicates Z: 65 38.886 2.159 0.861 0.428 0.875 0.516 CB 1.489 65 residues pruned to eliminate duplicates Z: 47 34.406 2.146 0.928 0.454 0.891 0.522 CB 1.442 47 residues pruned to eliminate duplicates Z: 25 22.682 2.162 0.739 0.341 0.958 0.542 CB 1.529 25 residues pruned to eliminate duplicates Z: 17 16.180 2.099 0.723 0.277 1.000 0.375 CB 1.439 17 residues pruned to eliminate duplicates Z: 88 53.367 2.188 0.824 0.438 0.954 0.575 CB 1.602 88 residues pruned to eliminate duplicates Z: 35 25.423 2.154 0.687 0.388 0.941 0.559 CB 1.435 35 residues pruned to eliminate duplicates Z: 77 47.122 2.158 0.932 0.463 0.908 0.605 CB 1.482 77 residues pruned to eliminate duplicates Z: 103 76.175 2.284 0.984 0.510 0.961 0.667 CB 1.716 103 residues pruned to eliminate duplicates Z: 105 83.595 2.342 0.945 0.536 0.981 0.702 CB 1.772 105 residues pruned to eliminate duplicates Z: 67 43.017 2.161 0.930 0.479 0.894 0.561 CB 1.450 67 residues pruned to eliminate duplicates Z: 145 87.648 2.285 1.018 0.532 0.924 0.597 CB 1.661 145 residues pruned to eliminate duplicates Z: 72 59.085 2.273 0.996 0.497 0.944 0.690 CB 1.643 72 residues pruned to eliminate duplicates Z: 68 41.017 2.139 0.928 0.448 0.881 0.552 CB 1.456 68 residues pruned to eliminate duplicates Z: 75 42.885 2.173 0.859 0.471 0.892 0.581 CB 1.426 75 residues pruned to eliminate duplicates Z: 73 47.952 2.190 0.884 0.463 0.931 0.500 CB 1.529 73 residues pruned to eliminate duplicates Z: 78 49.869 2.162 0.962 0.465 0.948 0.636 CB 1.466 78 residues pruned to eliminate duplicates Z: 72 47.811 2.179 0.950 0.464 0.930 0.620 CB 1.490 72 residues pruned to eliminate duplicates Z: 115 76.575 2.295 0.902 0.504 0.956 0.667 CB 1.712 115 residues pruned to eliminate duplicates Z: 54 33.881 2.174 0.790 0.387 0.906 0.585 CB 1.489 54 residues pruned to eliminate duplicates Z: 127 78.852 2.289 0.939 0.540 0.913 0.635 CB 1.666 127 residues pruned to eliminate duplicates Z: 83 52.027 2.190 0.842 0.492 0.927 0.585 CB 1.550 83 residues pruned to eliminate duplicates Z: 103 81.797 2.336 1.027 0.527 0.961 0.716 CA 1.734 103 residues pruned to eliminate duplicates Z: 144 84.017 2.277 0.951 0.529 0.930 0.629 CB 1.652 144 residues pruned to eliminate duplicates Z: 46 30.054 2.143 0.768 0.378 0.933 0.533 CB 1.444 46 residues pruned to eliminate duplicates Z: 85 49.847 2.165 0.908 0.467 0.929 0.595 CB 1.467 85 residues pruned to eliminate duplicates Z: 111 78.880 2.282 1.026 0.519 0.945 0.645 CB 1.689 111 residues pruned to eliminate duplicates Z: 145 88.129 2.270 0.982 0.548 0.938 0.660 CB 1.662 145 residues pruned to eliminate duplicates Z: 107 81.147 2.283 1.016 0.535 0.953 0.698 CA 1.736 107 residues pruned to eliminate duplicates Z: 116 78.410 2.294 0.945 0.514 0.948 0.696 CB 1.705 116 residues pruned to eliminate duplicates Z: 91 48.706 2.145 0.929 0.462 0.889 0.556 CB 1.451 91 residues pruned to eliminate duplicates Z: 105 83.945 2.313 1.028 0.537 0.971 0.644 CB 1.743 105 residues pruned to eliminate duplicates Z: 76 78.157 2.349 1.063 0.616 0.960 0.747 CA 1.738 76 residues pruned to eliminate duplicates Z: 144 89.250 2.291 0.999 0.551 0.951 0.692 CB 1.631 144 residues pruned to eliminate duplicates Z: 148 86.323 2.256 1.000 0.536 0.912 0.633 CB 1.671 148 residues pruned to eliminate duplicates Z: 145 89.908 2.278 1.078 0.541 0.924 0.653 CB 1.646 145 residues pruned to eliminate duplicates Z: 114 81.205 2.309 1.043 0.537 0.929 0.681 CB 1.680 114 residues pruned to eliminate duplicates Z: 145 85.043 2.263 1.037 0.534 0.917 0.618 CB 1.623 145 residues pruned to eliminate duplicates Z: 134 84.659 2.288 0.998 0.520 0.932 0.647 CB 1.689 134 residues pruned to eliminate duplicates Z: 136 90.064 2.313 1.036 0.545 0.948 0.659 CB 1.662 136 residues pruned to eliminate duplicates Z: 74 70.839 2.316 1.062 0.579 0.932 0.726 CA 1.728 74 residues pruned to eliminate duplicates Z: 90 76.109 2.343 0.973 0.556 0.944 0.697 CA 1.751 90 residues pruned to eliminate duplicates Z: 99 79.125 2.306 1.017 0.570 0.949 0.673 CA 1.692 99 residues pruned to eliminate duplicates Z: 151 83.588 2.232 0.991 0.527 0.920 0.600 CB 1.624 151 residues pruned to eliminate duplicates Z: 93 80.346 2.329 0.997 0.588 0.957 0.707 CA 1.731 93 residues pruned to eliminate duplicates Z: 105 76.029 2.298 0.953 0.521 0.952 0.644 CA 1.710 105 residues pruned to eliminate duplicates Z: 107 79.825 2.309 0.944 0.538 0.972 0.651 CB 1.712 107 residues pruned to eliminate duplicates Z: 92 62.762 2.273 1.054 0.507 0.890 0.604 CB 1.572 92 residues pruned to eliminate duplicates Z: 104 82.632 2.325 1.023 0.534 0.961 0.602 CB 1.742 104 residues pruned to eliminate duplicates Z: 134 85.620 2.287 1.042 0.524 0.932 0.647 CB 1.665 134 residues pruned to eliminate duplicates Z: 147 88.506 2.269 1.047 0.551 0.918 0.664 CB 1.635 147 residues pruned to eliminate duplicates Z: 147 90.542 2.276 1.054 0.536 0.932 0.644 CB 1.662 147 residues pruned to eliminate duplicates Z: 99 73.389 2.272 1.096 0.538 0.888 0.653 CA 1.689 99 residues pruned to eliminate duplicates Z: 123 79.233 2.249 1.096 0.514 0.926 0.672 CB 1.620 123 residues pruned to eliminate duplicates Z: 106 79.524 2.306 1.027 0.522 0.943 0.562 CA 1.723 106 residues pruned to eliminate duplicates Z: 135 90.791 2.302 1.095 0.537 0.940 0.649 CB 1.668 135 residues pruned to eliminate duplicates Z: 147 93.634 2.290 1.068 0.552 0.925 0.671 CB 1.682 147 residues pruned to eliminate duplicates Z: 49 59.790 2.316 1.084 0.561 0.958 0.708 CA 1.757 49 residues pruned to eliminate duplicates Z: 50 58.368 2.285 1.114 0.571 0.959 0.735 CA 1.680 50 residues pruned to eliminate duplicates Z: 50 58.994 2.338 0.976 0.555 1.000 0.714 CA 1.730 50 residues pruned to eliminate duplicates Z: 50 63.272 2.322 1.147 0.561 0.980 0.714 CA 1.744 50 residues pruned to eliminate duplicates Z: 49 63.315 2.350 1.103 0.582 0.979 0.646 CA 1.746 49 residues pruned to eliminate duplicates Z: 101 84.631 2.331 1.093 0.562 0.930 0.650 CB 1.756 101 residues pruned to eliminate duplicates Z: 49 58.375 2.315 1.039 0.573 0.938 0.750 CA 1.774 49 residues pruned to eliminate duplicates Z: 112 75.785 2.268 0.990 0.488 0.946 0.649 CB 1.705 112 residues pruned to eliminate duplicates Z: 49 62.363 2.335 1.089 0.579 0.979 0.708 CA 1.746 49 residues pruned to eliminate duplicates Z: 49 61.502 2.334 1.086 0.568 1.000 0.729 CA 1.707 49 residues pruned to eliminate duplicates Z: 49 58.359 2.305 1.123 0.558 0.938 0.667 CA 1.736 49 residues pruned to eliminate duplicates Z: 49 67.288 2.348 1.181 0.573 1.000 0.708 CA 1.768 49 residues pruned to eliminate duplicates Z: 102 70.221 2.254 0.969 0.519 0.931 0.683 CB 1.661 102 residues pruned to eliminate duplicates Z: 138 80.721 2.271 0.896 0.545 0.934 0.606 CB 1.642 138 residues pruned to eliminate duplicates Z: 49 61.530 2.345 1.079 0.572 0.979 0.792 CA 1.734 49 residues pruned to eliminate duplicates Z: 50 54.779 2.297 1.029 0.537 0.959 0.714 CA 1.687 50 residues pruned to eliminate duplicates Z: 49 54.190 2.312 0.980 0.560 0.958 0.729 CA 1.683 49 residues pruned to eliminate duplicates Z: 52 57.784 2.250 1.074 0.542 0.980 0.784 CA 1.697 52 residues pruned to eliminate duplicates Z: 51 58.850 2.300 1.035 0.550 1.000 0.780 CA 1.694 51 residues pruned to eliminate duplicates Z: 49 61.941 2.328 1.100 0.587 0.979 0.708 CA 1.717 49 residues pruned to eliminate duplicates Z: 48 62.197 2.347 1.140 0.582 0.957 0.638 CA 1.744 48 residues pruned to eliminate duplicates Z: 49 57.400 2.320 1.048 0.559 0.958 0.688 CA 1.719 49 residues pruned to eliminate duplicates Z: 50 66.141 2.290 1.224 0.573 0.980 0.796 CA 1.764 50 residues pruned to eliminate duplicates Z: 52 54.093 2.247 1.064 0.536 0.961 0.667 CA 1.641 52 residues pruned to eliminate duplicates Z: 50 62.883 2.289 1.146 0.576 0.980 0.735 CA 1.736 50 residues pruned to eliminate duplicates Z: 50 66.532 2.331 1.203 0.565 0.980 0.735 CA 1.774 50 residues pruned to eliminate duplicates Z: 37 59.493 2.379 1.246 0.605 0.944 0.639 CB 1.778 37 residues pruned to eliminate duplicates Z: 50 61.257 2.288 1.149 0.550 0.980 0.816 CA 1.730 50 residues pruned to eliminate duplicates Z: 49 66.338 2.348 1.166 0.566 1.000 0.771 CA 1.766 49 residues pruned to eliminate duplicates Z: 49 64.175 2.319 1.217 0.566 0.958 0.750 CA 1.764 49 residues pruned to eliminate duplicates Z: 147 84.709 2.262 0.974 0.540 0.932 0.623 CB 1.621 147 residues pruned to eliminate duplicates Z: 47 68.122 2.341 1.262 0.587 0.978 0.783 CA 1.783 47 residues pruned to eliminate duplicates Z: 49 61.295 2.307 1.143 0.553 0.979 0.792 CA 1.736 49 residues pruned to eliminate duplicates Z: 49 63.721 2.328 1.173 0.573 0.958 0.708 CA 1.769 49 residues pruned to eliminate duplicates Z: 50 61.335 2.316 1.135 0.563 0.959 0.735 CA 1.738 50 residues pruned to eliminate duplicates Z: 53 52.558 2.184 1.092 0.536 0.923 0.615 CB 1.667 53 residues pruned to eliminate duplicates Z: 50 62.367 2.300 1.171 0.574 0.980 0.735 CA 1.697 50 residues pruned to eliminate duplicates Z: 49 62.608 2.328 1.174 0.567 0.958 0.729 CA 1.745 49 residues pruned to eliminate duplicates Z: 55 56.436 2.204 1.202 0.514 0.926 0.685 CB 1.685 55 residues pruned to eliminate duplicates Z: 104 77.366 2.314 0.935 0.548 0.951 0.728 CB 1.708 104 residues pruned to eliminate duplicates Z: 48 65.574 2.352 1.159 0.566 0.979 0.660 CA 1.806 48 residues pruned to eliminate duplicates Z: 48 66.759 2.344 1.170 0.583 1.000 0.723 CA 1.768 48 residues pruned to eliminate duplicates Z: 145 87.252 2.276 1.021 0.552 0.924 0.674 CB 1.627 145 residues pruned to eliminate duplicates Z: 49 67.802 2.338 1.224 0.583 0.979 0.792 CA 1.775 49 residues pruned to eliminate duplicates Z: 49 67.440 2.353 1.183 0.573 0.979 0.646 CB 1.803 49 residues pruned to eliminate duplicates Z: 20 7.932 1.652 0.562 0.290 0.789 0.421 CB 1.130 20 residues pruned to eliminate duplicates Z: 13 9.007 1.821 0.558 0.313 0.833 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 15 10.301 1.816 0.809 0.237 0.786 0.500 CB 1.448 15 residues pruned to eliminate duplicates Z: 16 9.449 1.820 0.695 0.373 0.800 0.533 CB 1.132 16 residues pruned to eliminate duplicates Z: 37 27.517 2.067 0.698 0.475 0.889 0.583 CB 1.509 37 residues pruned to eliminate duplicates Z: 37 30.145 2.017 0.915 0.499 0.861 0.556 CB 1.513 37 residues pruned to eliminate duplicates Z: 18 13.646 1.959 0.684 0.442 0.824 0.529 CB 1.294 18 residues pruned to eliminate duplicates Z: 12 5.518 1.835 0.327 0.233 0.727 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 14 8.019 1.835 0.277 0.306 0.846 0.462 CB 1.391 14 residues pruned to eliminate duplicates Z: 82 68.543 2.290 1.014 0.548 0.926 0.691 CA 1.702 82 residues pruned to eliminate duplicates Z: 17 19.336 1.935 0.749 0.547 0.875 0.625 CB 1.559 28 residues pruned to eliminate duplicates Z: 13 25.534 2.074 0.782 0.756 1.000 0.833 CA 1.587 13 residues pruned to eliminate duplicates Z: 20 26.559 2.063 0.709 0.641 0.895 0.684 CA 1.693 20 residues pruned to eliminate duplicates Z: 23 25.597 1.957 0.674 0.551 0.955 0.727 CB 1.661 23 residues pruned to eliminate duplicates Z: 19 30.724 2.025 0.832 0.650 1.000 0.722 CB 1.698 19 residues pruned to eliminate duplicates Z: 18 28.305 2.115 0.799 0.628 0.941 0.647 CA 1.700 18 residues pruned to eliminate duplicates Z: 29 17.165 1.797 0.674 0.487 0.857 0.607 CB 1.275 29 residues pruned to eliminate duplicates Z: 20 26.060 2.106 0.607 0.580 0.947 0.684 CA 1.726 20 residues pruned to eliminate duplicates Z: 24 18.321 1.904 0.505 0.495 0.870 0.565 CB 1.540 24 residues pruned to eliminate duplicates Z: 21 25.544 2.044 0.653 0.603 0.900 0.750 CA 1.703 21 residues pruned to eliminate duplicates Z: 21 23.130 1.999 0.410 0.589 1.000 0.800 CA 1.685 21 residues pruned to eliminate duplicates Z: 37 26.722 2.012 0.836 0.429 0.861 0.472 CB 1.507 37 residues pruned to eliminate duplicates Z: 19 24.806 2.081 0.604 0.656 0.944 0.667 CA 1.605 19 residues pruned to eliminate duplicates Z: 31 20.198 1.923 0.504 0.494 0.867 0.567 CB 1.480 31 residues pruned to eliminate duplicates Z: 19 25.824 2.029 0.800 0.658 0.889 0.722 CA 1.619 19 residues pruned to eliminate duplicates Z: 19 30.238 2.046 0.766 0.692 0.944 0.722 CA 1.752 19 residues pruned to eliminate duplicates Z: 19 23.501 2.015 0.574 0.642 0.944 0.722 CA 1.619 19 residues pruned to eliminate duplicates Z: 8 6.699 1.761 0.339 0.520 1.000 0.857 CB 1.052 8 residues pruned to eliminate duplicates Z: 7 6.974 1.789 0.616 0.571 1.000 1.000 CB 0.919 7 residues pruned to eliminate duplicates Z: 27 14.103 1.851 0.595 0.441 0.885 0.577 CB 1.125 27 residues pruned to eliminate duplicates Z: 31 13.392 1.735 0.523 0.476 0.833 0.533 CB 1.138 31 residues pruned to eliminate duplicates Z: 81 68.073 2.259 1.024 0.564 0.913 0.613 CB 1.715 81 residues pruned to eliminate duplicates Z: 79 69.602 2.276 1.011 0.603 0.936 0.679 CB 1.668 79 residues pruned to eliminate duplicates Z: 78 73.931 2.295 1.028 0.618 0.935 0.727 CB 1.732 78 residues pruned to eliminate duplicates Z: 76 72.305 2.314 0.967 0.617 0.947 0.720 CA 1.734 76 residues pruned to eliminate duplicates Z: 76 73.081 2.305 0.966 0.611 0.960 0.693 CB 1.746 76 residues pruned to eliminate duplicates Z: 76 70.389 2.318 0.973 0.598 0.933 0.720 CB 1.734 76 residues pruned to eliminate duplicates Z: 83 68.830 2.258 0.997 0.597 0.915 0.646 CB 1.681 83 residues pruned to eliminate duplicates Z: 8 5.957 1.501 1.122 0.447 0.857 0.429 CB 0.871 Z: 18 44.032 2.368 1.213 0.765 0.941 0.765 CB 1.712 18 residues pruned to eliminate duplicates Z: 84 71.140 2.236 1.036 0.605 0.940 0.735 CB 1.652 84 residues pruned to eliminate duplicates Z: 84 72.630 2.251 1.035 0.599 0.952 0.663 CB 1.664 84 residues pruned to eliminate duplicates Z: 78 73.276 2.299 1.059 0.604 0.922 0.701 CA 1.732 78 residues pruned to eliminate duplicates Z: 83 75.724 2.266 1.025 0.606 0.976 0.695 CB 1.689 83 residues pruned to eliminate duplicates Z: 29 49.228 2.337 1.203 0.697 0.893 0.714 CA 1.691 29 residues pruned to eliminate duplicates Z: 27 46.197 2.385 1.151 0.715 0.846 0.731 CA 1.717 27 residues pruned to eliminate duplicates Z: 84 71.741 2.253 1.012 0.593 0.940 0.699 CB 1.692 84 residues pruned to eliminate duplicates Z: 77 75.588 2.308 1.037 0.627 0.947 0.697 CA 1.728 77 residues pruned to eliminate duplicates Z: 17 49.138 2.315 1.490 0.894 1.000 0.750 CA 1.529 17 residues pruned to eliminate duplicates Z: 76 74.663 2.311 1.024 0.610 0.960 0.680 CA 1.730 76 residues pruned to eliminate duplicates Z: 84 71.541 2.252 1.004 0.603 0.940 0.687 CA 1.679 84 residues pruned to eliminate duplicates Z: 27 48.941 2.369 1.228 0.731 0.885 0.615 CA 1.670 27 residues pruned to eliminate duplicates Z: 73 58.761 2.229 0.911 0.553 0.903 0.625 CB 1.710 73 residues pruned to eliminate duplicates Z: 83 74.204 2.259 1.001 0.607 0.951 0.683 CA 1.722 83 residues pruned to eliminate duplicates Z: 75 74.342 2.298 1.021 0.620 0.946 0.662 CB 1.757 75 residues pruned to eliminate duplicates Z: 83 73.198 2.277 1.010 0.600 0.939 0.695 CA 1.709 83 residues pruned to eliminate duplicates Z: 76 76.120 2.312 1.029 0.622 0.960 0.653 CA 1.739 76 residues pruned to eliminate duplicates Z: 77 74.540 2.299 1.069 0.606 0.934 0.711 CB 1.740 77 residues pruned to eliminate duplicates Z: 50 52.855 2.273 0.840 0.556 0.980 0.612 CA 1.746 50 residues pruned to eliminate duplicates Z: 84 73.886 2.257 1.045 0.613 0.940 0.663 CB 1.680 84 residues pruned to eliminate duplicates Z: 58 56.878 2.213 0.989 0.547 0.982 0.667 CB 1.663 58 residues pruned to eliminate duplicates Z: 83 71.833 2.255 1.067 0.608 0.939 0.646 CB 1.635 83 residues pruned to eliminate duplicates Z: 52 52.553 2.233 0.871 0.541 0.980 0.667 CB 1.726 52 residues pruned to eliminate duplicates Z: 84 74.483 2.253 1.075 0.613 0.940 0.639 CB 1.672 84 residues pruned to eliminate duplicates Z: 77 75.046 2.301 1.035 0.624 0.961 0.711 CA 1.703 77 residues pruned to eliminate duplicates Z: 84 69.493 2.231 1.031 0.603 0.928 0.590 CB 1.646 84 residues pruned to eliminate duplicates Z: 59 55.206 2.201 0.989 0.549 0.966 0.603 CB 1.634 59 residues pruned to eliminate duplicates Z: 52 50.869 2.214 0.924 0.556 0.980 0.706 CB 1.615 52 residues pruned to eliminate duplicates Z: 76 79.677 2.294 1.149 0.623 0.947 0.680 CB 1.755 76 residues pruned to eliminate duplicates Z: 60 47.775 2.193 0.906 0.488 0.932 0.492 CB 1.616 60 residues pruned to eliminate duplicates Z: 60 55.793 2.166 0.978 0.549 0.966 0.695 CB 1.672 60 residues pruned to eliminate duplicates Z: 84 75.424 2.260 1.082 0.609 0.952 0.687 CB 1.667 84 residues pruned to eliminate duplicates Z: 52 50.358 2.223 0.943 0.519 0.941 0.510 CB 1.702 52 residues pruned to eliminate duplicates Z: 77 72.373 2.289 1.025 0.615 0.947 0.684 CB 1.696 77 residues pruned to eliminate duplicates Z: 96 59.912 2.103 0.978 0.518 0.937 0.705 CB 1.549 96 residues pruned to eliminate duplicates Z: 54 52.236 2.224 0.967 0.525 0.962 0.679 CB 1.663 54 residues pruned to eliminate duplicates Z: 76 75.529 2.308 1.026 0.616 0.960 0.693 CB 1.741 76 residues pruned to eliminate duplicates Z: 59 50.243 2.170 0.919 0.510 0.948 0.552 CB 1.654 59 residues pruned to eliminate duplicates Z: 51 56.490 2.264 0.978 0.556 0.980 0.700 CB 1.724 51 residues pruned to eliminate duplicates Z: 84 75.238 2.240 1.141 0.605 0.940 0.614 CB 1.659 84 residues pruned to eliminate duplicates Z: 59 54.391 2.199 1.050 0.539 0.948 0.569 CB 1.608 59 residues pruned to eliminate duplicates Z: 75 76.696 2.307 1.138 0.612 0.932 0.595 CB 1.743 75 residues pruned to eliminate duplicates Z: 57 55.154 2.210 0.983 0.564 0.946 0.679 CB 1.671 57 residues pruned to eliminate duplicates Z: 80 71.590 2.262 1.102 0.585 0.924 0.684 CA 1.690 80 residues pruned to eliminate duplicates Z: 51 55.291 2.231 1.028 0.554 0.960 0.660 CA 1.708 51 residues pruned to eliminate duplicates Z: 50 57.094 2.280 1.020 0.562 0.959 0.714 CB 1.738 50 residues pruned to eliminate duplicates Z: 59 55.752 2.196 1.002 0.545 0.948 0.690 CB 1.681 59 residues pruned to eliminate duplicates Z: 57 61.646 2.233 1.100 0.566 0.982 0.643 CB 1.678 57 residues pruned to eliminate duplicates Z: 22 35.548 2.135 0.932 0.760 0.952 0.667 CB 1.567 22 residues pruned to eliminate duplicates Z: 59 51.924 2.164 0.998 0.531 0.948 0.586 CB 1.613 59 residues pruned to eliminate duplicates Z: 83 76.994 2.255 1.049 0.634 0.951 0.646 CA 1.705 83 residues pruned to eliminate duplicates Z: 85 69.047 2.217 1.074 0.587 0.905 0.667 CB 1.666 85 residues pruned to eliminate duplicates Z: 60 54.472 2.181 0.965 0.546 0.949 0.678 CB 1.666 60 residues pruned to eliminate duplicates Z: 61 52.714 2.173 0.953 0.526 0.950 0.667 CB 1.645 61 residues pruned to eliminate duplicates Z: 71 65.146 2.266 1.019 0.567 0.929 0.629 CB 1.717 71 residues pruned to eliminate duplicates Z: 50 59.832 2.275 1.003 0.571 1.000 0.653 CA 1.751 50 residues pruned to eliminate duplicates Z: 50 60.560 2.277 1.116 0.564 0.980 0.612 CB 1.723 50 residues pruned to eliminate duplicates Z: 55 54.194 2.191 1.039 0.514 0.963 0.667 CB 1.691 55 residues pruned to eliminate duplicates Z: 84 74.661 2.240 1.079 0.617 0.952 0.747 CB 1.655 84 residues pruned to eliminate duplicates Z: 83 73.001 2.238 1.104 0.600 0.927 0.671 CB 1.679 83 residues pruned to eliminate duplicates Z: 83 77.246 2.250 1.129 0.610 0.963 0.659 CB 1.665 83 residues pruned to eliminate duplicates Z: 59 54.653 2.171 1.118 0.534 0.914 0.655 CB 1.651 59 residues pruned to eliminate duplicates Z: 23 21.807 1.979 0.752 0.484 0.955 0.591 CB 1.427 23 residues pruned to eliminate duplicates Z: 58 54.572 2.213 0.968 0.541 0.965 0.667 CA 1.652 58 residues pruned to eliminate duplicates Z: 60 55.629 2.169 1.024 0.542 0.966 0.661 CA 1.639 60 residues pruned to eliminate duplicates Z: 58 55.650 2.205 1.067 0.552 0.947 0.719 CB 1.622 58 residues pruned to eliminate duplicates Z: 59 58.056 2.197 1.005 0.566 0.966 0.724 CA 1.681 59 residues pruned to eliminate duplicates Z: 7 16.684 1.914 0.930 0.706 1.000 0.833 CA 1.528 7 residues pruned to eliminate duplicates Z: 8 13.447 1.814 0.766 0.688 1.000 1.000 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 2.635 1.332 0.132 0.401 0.800 0.600 O 1.084 6 residues pruned to eliminate duplicates Z: 21 33.420 2.187 0.925 0.713 0.950 0.800 CB 1.540 21 residues pruned to eliminate duplicates Z: 21 41.239 2.200 1.170 0.728 1.000 0.700 CB 1.574 20 residues pruned to eliminate duplicates Z: 20 41.280 2.110 1.055 0.872 1.000 0.842 CA 1.592 20 residues pruned to eliminate duplicates Z: 18 39.787 2.233 0.977 0.879 0.941 0.765 CA 1.684 18 residues pruned to eliminate duplicates Z: 26 34.686 2.085 1.141 0.622 0.960 0.680 CB 1.442 26 residues pruned to eliminate duplicates Z: 19 39.682 2.186 0.969 0.853 1.000 0.778 CA 1.607 19 residues pruned to eliminate duplicates Z: 21 36.268 2.165 1.134 0.730 0.950 0.750 CB 1.502 21 residues pruned to eliminate duplicates Z: 24 33.586 2.085 0.999 0.624 0.957 0.696 CB 1.563 24 residues pruned to eliminate duplicates Z: 22 37.164 2.156 1.236 0.694 0.952 0.714 CB 1.479 22 residues pruned to eliminate duplicates Z: 21 42.292 2.240 1.173 0.742 1.000 0.800 CB 1.564 21 residues pruned to eliminate duplicates Z: 21 36.767 2.179 1.112 0.738 0.950 0.650 CB 1.519 21 residues pruned to eliminate duplicates Z: 23 34.429 2.067 1.171 0.673 0.955 0.545 CB 1.461 23 residues pruned to eliminate duplicates Z: 20 43.790 2.262 1.165 0.775 1.000 0.579 CB 1.609 20 residues pruned to eliminate duplicates Z: 19 42.590 2.200 0.999 0.893 1.000 0.778 CA 1.638 19 residues pruned to eliminate duplicates Z: 21 40.872 2.203 1.123 0.739 1.000 0.700 CB 1.577 21 residues pruned to eliminate duplicates Z: 22 33.094 2.093 1.129 0.712 0.905 0.524 CB 1.478 22 residues pruned to eliminate duplicates Z: 51 40.889 1.996 1.041 0.625 0.900 0.580 CB 1.402 47 residues pruned to eliminate duplicates Z: 6 2.925 1.578 0.581 0.291 0.600 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 9 18.888 2.077 1.032 0.753 0.875 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 23 21.875 1.866 1.001 0.626 0.864 0.636 CB 1.285 23 residues pruned to eliminate duplicates Z: 26 16.727 1.771 0.835 0.547 0.840 0.680 CB 1.170 26 residues pruned to eliminate duplicates Z: 23 16.646 1.823 0.725 0.604 0.864 0.545 CB 1.184 23 residues pruned to eliminate duplicates Z: 19 16.197 1.943 0.670 0.565 0.889 0.556 CB 1.243 19 residues pruned to eliminate duplicates Z: 19 13.242 1.928 0.601 0.536 0.778 0.444 CB 1.255 19 residues pruned to eliminate duplicates Z: 19 14.953 1.925 0.723 0.499 0.833 0.500 CB 1.276 19 residues pruned to eliminate duplicates Z: 15 11.164 1.663 0.741 0.577 0.857 0.714 CB 1.116 15 residues pruned to eliminate duplicates Z: 14 7.949 1.612 0.493 0.577 0.846 0.615 CB 1.005 14 residues pruned to eliminate duplicates Z: 14 10.875 1.685 0.639 0.614 0.846 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 15 13.999 1.521 0.658 0.665 1.000 0.786 CB 1.273 15 residues pruned to eliminate duplicates Z: 24 21.067 1.777 0.862 0.612 0.913 0.522 CB 1.307 31 residues pruned to eliminate duplicates Z: 11 9.888 1.546 0.562 0.844 0.900 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 25 18.483 1.790 0.922 0.630 0.833 0.583 CB 1.165 25 residues pruned to eliminate duplicates Z: 12 18.204 1.698 0.846 0.744 1.000 0.727 CB 1.408 12 residues pruned to eliminate duplicates Z: 14 14.167 1.660 0.729 0.654 1.000 0.538 N 1.186 14 residues pruned to eliminate duplicates Z: 14 5.754 1.445 0.584 0.255 0.846 0.308 CA 1.091 14 residues pruned to eliminate duplicates Z: 7 5.773 1.629 0.481 0.477 0.833 0.667 O 1.201 7 residues pruned to eliminate duplicates Z: 19 38.856 2.075 1.206 0.917 1.000 0.833 CB 1.412 19 residues pruned to eliminate duplicates Z: 20 31.940 2.122 0.901 0.828 0.947 0.737 CB 1.444 20 residues pruned to eliminate duplicates Z: 22 30.194 2.034 0.934 0.732 0.952 0.619 CB 1.427 22 residues pruned to eliminate duplicates Z: 22 32.517 2.053 0.945 0.736 0.952 0.524 CB 1.509 22 residues pruned to eliminate duplicates Z: 21 33.749 2.112 0.962 0.792 0.950 0.850 CB 1.483 21 residues pruned to eliminate duplicates Z: 21 35.740 2.115 1.017 0.768 1.000 0.750 CB 1.477 21 residues pruned to eliminate duplicates Z: 21 36.091 2.118 1.015 0.783 1.000 0.800 CB 1.474 20 residues pruned to eliminate duplicates Z: 19 36.397 2.088 1.037 0.903 1.000 0.833 CB 1.438 20 residues pruned to eliminate duplicates Z: 19 35.113 2.081 1.021 0.909 1.000 0.833 CB 1.397 19 residues pruned to eliminate duplicates Z: 19 38.272 2.099 1.121 0.911 1.000 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 21 38.127 2.109 1.123 0.782 1.000 0.650 CB 1.485 20 residues pruned to eliminate duplicates Z: 19 40.246 2.089 1.333 0.887 1.000 0.500 CB 1.402 19 residues pruned to eliminate duplicates Z: 21 37.044 2.103 1.134 0.781 1.000 0.350 CB 1.440 21 residues pruned to eliminate duplicates Z: 22 36.510 2.035 1.171 0.751 1.000 0.714 CB 1.441 22 residues pruned to eliminate duplicates Z: 20 36.495 2.124 1.131 0.762 1.000 0.632 CB 1.466 20 residues pruned to eliminate duplicates Z: 20 31.189 2.099 1.093 0.777 0.895 0.421 CB 1.426 20 residues pruned to eliminate duplicates Z: 19 38.617 2.120 1.140 0.891 1.000 0.944 CB 1.442 19 residues pruned to eliminate duplicates Z: 7 4.649 1.459 0.774 0.330 0.833 0.500 CB 1.061 375 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 6 D: 8 E: 159 F: 12 G: 8 H: 84 I: 24 J: 44 K: 7 CC for partial structure against native data = 45.19 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.771, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.780, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.789, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.791, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.790, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1841 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 455 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 42.825 2.398 1.135 0.881 0.933 0.800 CA 1.676 B: 16 41.164 2.345 1.093 0.895 1.000 0.667 CA 1.552 15 residues pruned to eliminate duplicates C: 15 44.619 2.415 1.104 0.885 0.929 0.786 CA 1.825 16 residues pruned to eliminate duplicates D: 16 39.409 2.377 1.167 0.864 0.933 0.867 CA 1.552 16 residues pruned to eliminate duplicates E: 16 36.624 2.305 0.963 0.894 1.000 0.867 CA 1.500 F: 16 37.442 2.307 1.022 0.908 0.933 0.800 CA 1.577 16 residues pruned to eliminate duplicates G: 77 70.549 2.297 0.928 0.579 0.961 0.632 CA 1.763 16 residues pruned to eliminate duplicates H: 17 32.021 2.375 0.512 0.908 1.000 0.875 CA 1.584 17 residues pruned to eliminate duplicates I: 17 34.458 2.310 0.866 0.895 0.938 0.750 CA 1.528 17 residues pruned to eliminate duplicates J: 13 22.586 2.184 0.368 0.928 1.000 0.917 CB 1.528 K: 13 28.619 2.175 0.779 0.916 1.000 0.917 CA 1.508 13 residues pruned to eliminate duplicates L: 14 44.206 2.529 1.188 0.926 0.923 0.846 CA 1.683 14 residues pruned to eliminate duplicates M: 107 71.620 2.288 0.927 0.526 0.925 0.689 CB 1.663 57 residues pruned to eliminate duplicates N: 48 35.737 2.129 0.913 0.527 0.851 0.553 CB 1.464 35 residues pruned to eliminate duplicates O: 19 36.449 2.149 0.995 0.876 0.944 0.667 CA 1.542 P: 17 53.162 2.414 1.290 0.928 1.000 0.500 CA 1.684 17 residues pruned to eliminate duplicates Q: 18 48.669 2.226 1.182 0.936 1.000 0.765 CA 1.691 19 residues pruned to eliminate duplicates R: 18 28.972 2.117 0.735 0.891 0.941 0.941 CA 1.461 18 residues pruned to eliminate duplicates S: 86 50.134 2.184 0.947 0.476 0.882 0.624 CB 1.485 87 residues pruned to eliminate duplicates T: 18 37.326 2.185 1.077 0.885 0.941 0.588 CA 1.530 18 residues pruned to eliminate duplicates U: 54 57.408 2.230 1.129 0.523 0.981 0.585 CA 1.655 60 residues pruned to eliminate duplicates V: 16 41.564 2.374 1.198 0.869 0.933 0.800 CA 1.610 16 residues pruned to eliminate duplicates W: 17 41.294 2.282 1.239 0.869 0.938 0.688 CA 1.574 17 residues pruned to eliminate duplicates X: 21 31.009 2.034 0.920 0.846 0.900 0.650 CB 1.466 Y: 81 52.045 2.218 0.894 0.510 0.913 0.613 CB 1.503 81 residues pruned to eliminate duplicates Z: 17 31.698 2.225 0.480 0.936 1.000 0.938 CA 1.677 17 residues pruned to eliminate duplicates Z: 16 35.268 2.268 0.698 0.934 1.000 0.800 CA 1.649 16 residues pruned to eliminate duplicates Z: 18 39.045 2.328 0.846 0.897 1.000 0.941 CA 1.577 18 residues pruned to eliminate duplicates Z: 19 38.032 2.196 1.049 0.882 0.889 0.778 CB 1.621 21 residues pruned to eliminate duplicates Z: 16 43.735 2.336 1.207 0.869 0.933 0.533 CA 1.715 16 residues pruned to eliminate duplicates Z: 18 39.070 2.312 0.835 0.900 1.000 0.941 CA 1.595 18 residues pruned to eliminate duplicates Z: 13 28.708 2.215 0.721 0.925 1.000 0.833 CB 1.525 13 residues pruned to eliminate duplicates Z: 18 49.560 2.334 1.238 0.906 1.000 0.765 CA 1.636 18 residues pruned to eliminate duplicates Z: 19 44.749 2.200 1.090 0.886 1.000 0.778 CA 1.655 19 residues pruned to eliminate duplicates Z: 19 33.752 2.059 0.857 0.878 1.000 0.667 CB 1.510 Z: 13 24.729 1.966 1.066 0.861 1.000 0.750 CB 1.291 13 residues pruned to eliminate duplicates Z: 14 27.720 2.151 0.654 0.912 1.000 0.846 CA 1.530 14 residues pruned to eliminate duplicates Z: 18 44.350 2.339 1.157 0.886 1.000 0.765 CA 1.539 18 residues pruned to eliminate duplicates Z: 16 49.792 2.361 1.196 0.895 1.000 0.800 CA 1.779 15 residues pruned to eliminate duplicates Z: 145 83.307 2.202 1.030 0.531 0.931 0.611 CB 1.619 118 residues pruned to eliminate duplicates Z: 101 61.955 2.135 0.893 0.572 0.900 0.640 CB 1.588 35 residues pruned to eliminate duplicates Z: 12 19.937 2.100 0.481 0.811 0.909 0.818 CA 1.621 12 residues pruned to eliminate duplicates Z: 29 47.367 2.288 1.122 0.648 0.893 0.643 CB 1.798 29 residues pruned to eliminate duplicates Z: 16 33.606 2.398 0.613 0.939 1.000 0.867 CA 1.559 16 residues pruned to eliminate duplicates Z: 14 23.081 1.851 0.803 0.862 1.000 0.923 CA 1.408 14 residues pruned to eliminate duplicates Z: 150 79.376 2.228 0.901 0.507 0.933 0.638 CB 1.635 150 residues pruned to eliminate duplicates Z: 17 35.942 2.298 1.042 0.886 0.938 0.875 CA 1.474 17 residues pruned to eliminate duplicates Z: 17 39.227 2.321 1.077 0.832 1.000 0.812 CA 1.528 17 residues pruned to eliminate duplicates Z: 18 32.538 2.120 0.759 0.880 1.000 0.824 CA 1.534 18 residues pruned to eliminate duplicates Z: 78 67.038 2.243 1.004 0.586 0.935 0.727 CB 1.675 78 residues pruned to eliminate duplicates Z: 19 27.663 1.999 0.882 0.832 0.889 0.611 CB 1.464 19 residues pruned to eliminate duplicates Z: 48 34.440 2.182 0.893 0.465 0.851 0.532 CB 1.481 48 residues pruned to eliminate duplicates Z: 15 48.941 2.476 1.245 0.900 0.929 0.643 CB 1.810 15 residues pruned to eliminate duplicates Z: 123 77.787 2.269 0.972 0.520 0.926 0.598 CB 1.665 123 residues pruned to eliminate duplicates Z: 17 38.838 2.274 1.097 0.902 1.000 0.875 CA 1.452 17 residues pruned to eliminate duplicates Z: 13 28.684 2.190 0.848 0.904 0.917 0.667 CB 1.590 13 residues pruned to eliminate duplicates Z: 74 46.160 2.185 0.851 0.480 0.904 0.603 CB 1.508 74 residues pruned to eliminate duplicates Z: 17 34.685 2.219 1.171 0.859 0.938 0.812 CA 1.412 17 residues pruned to eliminate duplicates Z: 18 39.308 2.275 0.966 0.890 1.000 0.824 CB 1.534 18 residues pruned to eliminate duplicates Z: 18 44.056 2.338 1.183 0.884 1.000 0.765 CA 1.512 18 residues pruned to eliminate duplicates Z: 25 46.645 2.352 1.197 0.756 0.917 0.708 CA 1.601 28 residues pruned to eliminate duplicates Z: 18 40.230 2.347 1.183 0.854 0.941 0.647 CA 1.495 18 residues pruned to eliminate duplicates Z: 136 91.506 2.290 1.066 0.549 0.941 0.652 CB 1.687 136 residues pruned to eliminate duplicates Z: 18 48.649 2.337 1.336 0.902 0.941 0.765 CA 1.639 18 residues pruned to eliminate duplicates Z: 71 71.239 2.283 1.103 0.601 0.943 0.514 CB 1.709 71 residues pruned to eliminate duplicates Z: 18 53.532 2.352 1.473 0.887 1.000 0.824 CA 1.609 18 residues pruned to eliminate duplicates Z: 13 19.115 1.861 0.536 0.855 1.000 0.917 CA 1.424 13 residues pruned to eliminate duplicates Z: 16 41.061 2.373 1.175 0.878 0.933 0.800 CA 1.597 16 residues pruned to eliminate duplicates Z: 146 79.329 2.253 0.837 0.526 0.938 0.634 CB 1.655 146 residues pruned to eliminate duplicates Z: 11 30.163 2.161 0.820 0.905 1.000 0.800 CB 1.726 11 residues pruned to eliminate duplicates Z: 19 38.051 2.191 0.824 0.881 1.000 0.833 CA 1.626 19 residues pruned to eliminate duplicates Z: 15 45.507 2.446 1.224 0.897 0.929 0.643 CA 1.724 15 residues pruned to eliminate duplicates Z: 54 31.605 2.040 0.850 0.450 0.849 0.585 CB 1.426 54 residues pruned to eliminate duplicates Z: 19 35.347 2.061 0.959 0.877 1.000 0.889 CB 1.498 19 residues pruned to eliminate duplicates Z: 15 31.303 2.375 0.871 0.855 0.857 0.786 CA 1.622 15 residues pruned to eliminate duplicates Z: 56 40.407 2.194 0.881 0.513 0.927 0.600 CB 1.406 56 residues pruned to eliminate duplicates Z: 13 30.483 2.187 0.742 0.935 1.000 1.000 CA 1.609 13 residues pruned to eliminate duplicates Z: 17 48.482 2.386 1.099 0.924 1.000 0.688 CA 1.699 17 residues pruned to eliminate duplicates Z: 78 69.960 2.253 1.117 0.567 0.909 0.636 CB 1.723 78 residues pruned to eliminate duplicates Z: 19 30.714 2.015 0.703 0.889 1.000 0.944 CB 1.518 19 residues pruned to eliminate duplicates Z: 19 30.296 2.036 0.792 0.883 1.000 0.889 CB 1.416 19 residues pruned to eliminate duplicates Z: 18 29.263 2.121 0.503 0.918 1.000 0.941 CA 1.569 18 residues pruned to eliminate duplicates Z: 144 86.503 2.296 1.019 0.547 0.909 0.664 CB 1.640 144 residues pruned to eliminate duplicates Z: 18 34.818 2.349 0.920 0.849 0.941 0.765 CA 1.475 18 residues pruned to eliminate duplicates Z: 11 15.241 1.984 0.798 0.615 0.900 0.500 CB 1.346 11 residues pruned to eliminate duplicates Z: 16 43.650 2.382 1.175 0.888 1.000 0.667 CA 1.567 16 residues pruned to eliminate duplicates Z: 13 24.090 2.025 0.677 0.787 1.000 0.667 CA 1.591 13 residues pruned to eliminate duplicates Z: 32 26.644 1.995 0.748 0.504 0.871 0.613 CB 1.569 32 residues pruned to eliminate duplicates Z: 18 33.531 2.103 0.958 0.839 0.941 0.588 CA 1.567 18 residues pruned to eliminate duplicates Z: 18 37.361 2.175 0.824 0.942 1.000 0.941 CA 1.584 18 residues pruned to eliminate duplicates Z: 27 48.080 2.313 1.320 0.717 0.885 0.692 CA 1.633 25 residues pruned to eliminate duplicates Z: 13 25.632 2.208 0.524 0.928 1.000 1.000 CA 1.540 13 residues pruned to eliminate duplicates Z: 16 40.844 2.309 1.146 0.853 0.933 0.667 CA 1.686 16 residues pruned to eliminate duplicates Z: 28 17.236 1.909 0.410 0.494 0.889 0.593 CB 1.396 28 residues pruned to eliminate duplicates Z: 15 45.269 2.495 1.308 0.885 0.857 0.643 CA 1.769 15 residues pruned to eliminate duplicates Z: 53 58.480 2.253 1.087 0.552 0.942 0.712 CA 1.740 53 residues pruned to eliminate duplicates Z: 60 38.580 2.088 0.828 0.450 0.881 0.627 CA 1.570 60 residues pruned to eliminate duplicates Z: 12 20.285 2.044 0.710 0.866 0.818 0.636 CA 1.566 12 residues pruned to eliminate duplicates Z: 81 69.239 2.237 1.071 0.593 0.925 0.650 CB 1.653 83 residues pruned to eliminate duplicates Z: 84 69.219 2.238 0.931 0.592 0.952 0.639 CB 1.692 84 residues pruned to eliminate duplicates Z: 19 31.216 2.044 0.824 0.888 1.000 0.944 CB 1.422 19 residues pruned to eliminate duplicates Z: 19 41.278 2.058 1.116 0.903 1.000 0.889 CB 1.592 19 residues pruned to eliminate duplicates Z: 58 33.378 2.126 0.755 0.414 0.895 0.561 CB 1.449 58 residues pruned to eliminate duplicates Z: 7 9.202 1.682 0.587 0.638 1.000 0.500 CA 1.237 7 residues pruned to eliminate duplicates Z: 16 37.997 2.329 1.061 0.897 0.867 0.400 CA 1.688 16 residues pruned to eliminate duplicates Z: 66 42.827 2.161 0.856 0.477 0.908 0.585 CB 1.493 66 residues pruned to eliminate duplicates Z: 76 35.135 2.090 0.711 0.390 0.880 0.507 CB 1.449 76 residues pruned to eliminate duplicates Z: 35 28.354 2.163 1.017 0.487 0.794 0.618 CB 1.421 35 residues pruned to eliminate duplicates Z: 51 54.470 2.279 0.947 0.546 0.980 0.660 CA 1.694 51 residues pruned to eliminate duplicates Z: 114 76.658 2.311 0.943 0.513 0.929 0.699 CB 1.707 114 residues pruned to eliminate duplicates Z: 145 81.663 2.246 0.918 0.537 0.924 0.667 CB 1.651 145 residues pruned to eliminate duplicates Z: 17 29.361 2.207 0.832 0.821 0.938 0.750 CA 1.466 17 residues pruned to eliminate duplicates Z: 13 13.664 1.696 0.689 0.683 0.833 0.833 CB 1.398 12 residues pruned to eliminate duplicates Z: 6 9.267 1.758 0.871 0.545 1.000 0.400 CA 1.205 6 residues pruned to eliminate duplicates Z: 26 48.217 2.346 1.133 0.729 0.880 0.760 CA 1.782 26 residues pruned to eliminate duplicates Z: 18 29.535 2.151 0.550 0.938 1.000 0.882 CA 1.495 18 residues pruned to eliminate duplicates Z: 13 30.479 2.225 0.958 0.909 0.917 0.833 CB 1.564 13 residues pruned to eliminate duplicates Z: 17 30.478 2.137 0.832 0.908 0.938 0.938 CB 1.474 17 residues pruned to eliminate duplicates Z: 12 4.831 1.713 0.069 0.385 0.909 0.545 CB 0.988 Z: 58 56.068 2.207 0.986 0.568 0.965 0.684 CB 1.643 58 residues pruned to eliminate duplicates Z: 13 28.741 2.173 0.901 0.896 0.917 0.417 CB 1.569 13 residues pruned to eliminate duplicates Z: 11 25.886 2.161 0.727 0.875 1.000 0.900 CA 1.595 11 residues pruned to eliminate duplicates Z: 20 16.017 1.905 0.505 0.565 0.947 0.737 CB 1.270 20 residues pruned to eliminate duplicates Z: 13 27.569 2.218 0.755 0.902 1.000 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 11 14.810 1.886 1.161 0.615 0.900 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 18 29.171 2.040 0.823 0.899 1.000 0.882 CB 1.360 18 residues pruned to eliminate duplicates Z: 17 33.500 2.212 0.734 0.901 1.000 0.812 CA 1.558 17 residues pruned to eliminate duplicates Z: 19 35.513 2.051 1.001 0.917 1.000 0.889 CB 1.440 19 residues pruned to eliminate duplicates Z: 12 25.355 2.115 0.633 0.900 1.000 0.818 CA 1.581 12 residues pruned to eliminate duplicates Z: 45 34.317 2.179 0.841 0.429 0.886 0.727 CB 1.566 45 residues pruned to eliminate duplicates Z: 20 25.290 2.081 0.364 0.848 1.000 0.789 CA 1.516 20 residues pruned to eliminate duplicates Z: 26 17.934 2.088 0.896 0.369 0.800 0.600 CB 1.303 26 residues pruned to eliminate duplicates Z: 106 76.573 2.294 0.947 0.555 0.943 0.695 CA 1.681 106 residues pruned to eliminate duplicates Z: 20 31.773 2.097 0.649 0.859 1.000 0.789 CA 1.551 20 residues pruned to eliminate duplicates Z: 60 50.682 2.133 0.954 0.550 0.932 0.661 CB 1.617 60 residues pruned to eliminate duplicates Z: 20 36.599 2.100 0.864 0.869 1.000 0.947 CA 1.567 20 residues pruned to eliminate duplicates Z: 59 52.593 2.166 0.979 0.565 0.948 0.690 CB 1.595 59 residues pruned to eliminate duplicates Z: 15 11.022 1.652 0.642 0.601 0.929 0.571 CB 1.063 15 residues pruned to eliminate duplicates Z: 32 29.172 2.033 0.749 0.556 0.935 0.613 CB 1.491 31 residues pruned to eliminate duplicates Z: 8 6.803 1.490 0.650 0.614 1.000 0.571 CB 0.939 Z: 49 33.742 2.168 0.928 0.452 0.854 0.583 CB 1.432 49 residues pruned to eliminate duplicates Z: 102 68.622 2.254 0.921 0.507 0.941 0.713 CB 1.665 102 residues pruned to eliminate duplicates Z: 17 44.894 2.385 1.271 0.895 0.938 0.688 CB 1.585 17 residues pruned to eliminate duplicates Z: 85 67.720 2.236 0.955 0.589 0.952 0.714 CB 1.630 85 residues pruned to eliminate duplicates Z: 51 57.962 2.282 1.041 0.546 0.980 0.760 CA 1.717 51 residues pruned to eliminate duplicates Z: 13 30.778 2.227 0.837 0.919 1.000 0.833 CB 1.531 13 residues pruned to eliminate duplicates Z: 19 23.521 2.007 0.549 0.611 1.000 0.611 CB 1.606 19 residues pruned to eliminate duplicates Z: 18 29.256 2.174 0.505 0.905 1.000 0.824 CA 1.544 18 residues pruned to eliminate duplicates Z: 13 35.162 2.197 1.162 0.919 1.000 0.500 CB 1.506 13 residues pruned to eliminate duplicates Z: 19 39.429 2.082 1.164 0.890 1.000 0.833 CB 1.484 19 residues pruned to eliminate duplicates Z: 21 10.128 1.815 0.588 0.471 0.800 0.550 CB 1.011 21 residues pruned to eliminate duplicates Z: 17 42.803 2.220 1.080 0.923 1.000 0.938 CA 1.628 17 residues pruned to eliminate duplicates Z: 56 51.510 2.200 0.945 0.527 0.945 0.727 CA 1.671 56 residues pruned to eliminate duplicates Z: 6 7.042 1.746 0.629 0.554 0.800 0.600 CA 1.313 Z: 18 40.334 2.164 0.945 0.918 1.000 0.765 CA 1.639 18 residues pruned to eliminate duplicates Z: 19 28.628 2.042 0.781 0.913 1.000 0.667 CB 1.313 19 residues pruned to eliminate duplicates Z: 6 8.533 1.884 0.178 0.713 1.000 0.800 CA 1.417 6 residues pruned to eliminate duplicates Z: 71 74.975 2.278 1.067 0.602 0.971 0.714 CB 1.778 71 residues pruned to eliminate duplicates Z: 6 12.144 1.832 0.734 0.659 1.000 0.600 CB 1.475 Z: 17 44.169 2.287 1.374 0.887 1.000 0.688 CA 1.465 17 residues pruned to eliminate duplicates Z: 12 23.125 1.982 0.715 0.878 1.000 0.909 CA 1.489 12 residues pruned to eliminate duplicates Z: 10 15.930 2.100 0.892 0.603 0.889 0.667 CA 1.363 10 residues pruned to eliminate duplicates Z: 36 31.337 2.149 0.804 0.559 0.914 0.657 CB 1.411 36 residues pruned to eliminate duplicates Z: 20 29.283 2.041 0.676 0.871 1.000 0.842 CA 1.432 20 residues pruned to eliminate duplicates Z: 8 2.784 1.663 -0.074 0.429 0.714 0.571 N 1.030 Z: 14 23.611 2.042 0.977 0.858 1.000 0.615 CB 1.194 13 residues pruned to eliminate duplicates Z: 19 38.270 2.025 1.203 0.931 1.000 0.833 CB 1.413 19 residues pruned to eliminate duplicates Z: 19 33.792 2.069 0.878 0.906 1.000 0.722 CB 1.458 19 residues pruned to eliminate duplicates Z: 106 75.562 2.312 0.964 0.528 0.924 0.629 CA 1.710 106 residues pruned to eliminate duplicates Z: 93 61.661 2.246 0.936 0.520 0.924 0.576 CB 1.570 93 residues pruned to eliminate duplicates Z: 27 17.905 2.087 0.620 0.367 0.885 0.500 CB 1.354 27 residues pruned to eliminate duplicates Z: 135 88.463 2.308 0.999 0.542 0.940 0.672 CB 1.689 135 residues pruned to eliminate duplicates Z: 8 5.730 1.680 0.953 0.435 0.714 0.571 CB 0.989 Z: 11 18.909 2.091 0.410 0.877 1.000 1.000 CA 1.473 11 residues pruned to eliminate duplicates Z: 9 14.353 1.936 0.813 0.628 0.875 0.750 CB 1.465 Z: 10 3.674 1.558 0.602 0.354 0.667 0.333 CB 0.862 Z: 19 33.844 2.147 0.699 0.868 1.000 0.833 CB 1.599 19 residues pruned to eliminate duplicates Z: 52 51.028 2.197 0.913 0.570 1.000 0.627 CB 1.589 52 residues pruned to eliminate duplicates Z: 45 55.237 2.232 1.018 0.602 0.977 0.727 CB 1.717 45 residues pruned to eliminate duplicates Z: 17 38.998 2.243 1.275 0.871 0.938 0.750 CA 1.486 17 residues pruned to eliminate duplicates Z: 6 6.099 1.850 0.618 0.492 0.600 0.600 CA 1.531 6 residues pruned to eliminate duplicates Z: 45 59.376 2.272 1.153 0.602 0.932 0.682 CA 1.783 45 residues pruned to eliminate duplicates Z: 18 19.082 1.979 0.906 0.534 0.882 0.647 CB 1.345 12 residues pruned to eliminate duplicates Z: 18 25.022 2.334 0.373 0.879 0.941 0.941 CA 1.459 18 residues pruned to eliminate duplicates Z: 29 36.506 2.210 1.043 0.584 0.893 0.679 CB 1.578 29 residues pruned to eliminate duplicates Z: 11 13.930 2.021 0.554 0.640 0.900 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 19 32.586 2.032 0.940 0.899 1.000 0.889 CB 1.393 19 residues pruned to eliminate duplicates Z: 10 19.004 2.146 0.282 0.902 1.000 1.000 CA 1.643 10 residues pruned to eliminate duplicates Z: 6 9.539 1.685 0.781 0.846 1.000 0.800 CB 1.056 Z: 30 33.223 2.129 0.925 0.589 0.862 0.586 CB 1.602 30 residues pruned to eliminate duplicates Z: 7 6.597 1.990 0.324 0.534 0.833 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 16 28.272 2.298 0.734 0.801 0.867 0.600 CA 1.625 16 residues pruned to eliminate duplicates Z: 17 32.025 2.211 0.777 0.903 0.938 0.625 CA 1.549 17 residues pruned to eliminate duplicates Z: 7 7.462 1.744 0.219 0.771 0.833 0.500 CB 1.352 7 residues pruned to eliminate duplicates Z: 12 18.134 2.083 1.117 0.473 0.818 0.545 CA 1.558 12 residues pruned to eliminate duplicates Z: 11 12.901 1.777 0.469 0.699 1.000 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 50 51.618 2.239 0.907 0.576 0.939 0.633 CB 1.709 50 residues pruned to eliminate duplicates Z: 7 2.088 1.573 -0.505 0.565 1.000 0.667 C 1.029 Z: 102 77.017 2.312 0.960 0.540 0.960 0.693 CA 1.694 102 residues pruned to eliminate duplicates Z: 18 41.718 2.233 1.122 0.884 1.000 0.824 CA 1.543 18 residues pruned to eliminate duplicates Z: 107 78.065 2.286 0.986 0.535 0.962 0.651 CA 1.677 107 residues pruned to eliminate duplicates Z: 18 45.587 2.279 1.259 0.901 1.000 0.706 CB 1.533 18 residues pruned to eliminate duplicates Z: 6 6.126 1.796 0.070 0.813 1.000 1.000 CB 1.085 Z: 52 39.400 2.112 0.769 0.567 0.882 0.647 CA 1.568 52 residues pruned to eliminate duplicates Z: 143 82.528 2.287 0.898 0.534 0.923 0.676 CB 1.673 143 residues pruned to eliminate duplicates Z: 11 15.575 2.002 0.977 0.587 0.900 0.700 CB 1.272 10 residues pruned to eliminate duplicates Z: 19 44.513 2.177 1.048 0.932 1.000 0.722 CB 1.643 20 residues pruned to eliminate duplicates Z: 13 23.021 2.171 0.920 0.891 1.000 0.667 CB 1.146 13 residues pruned to eliminate duplicates Z: 17 32.780 2.157 0.805 0.894 1.000 0.938 CA 1.510 17 residues pruned to eliminate duplicates Z: 6 8.585 1.714 0.567 0.740 1.000 0.400 CB 1.152 Z: 78 47.878 2.166 0.821 0.480 0.935 0.610 CB 1.509 79 residues pruned to eliminate duplicates Z: 6 2.612 1.440 0.144 0.503 0.800 0.600 N 0.884 Z: 9 5.850 1.757 0.040 0.467 1.000 0.500 CB 1.170 6 residues pruned to eliminate duplicates Z: 82 47.545 2.152 0.829 0.480 0.901 0.531 CB 1.519 82 residues pruned to eliminate duplicates Z: 6 7.840 1.730 0.495 0.766 0.800 0.600 CB 1.338 6 residues pruned to eliminate duplicates Z: 49 54.749 2.241 1.056 0.557 0.938 0.667 CA 1.730 49 residues pruned to eliminate duplicates Z: 28 46.605 2.282 1.223 0.679 0.889 0.667 CB 1.687 28 residues pruned to eliminate duplicates Z: 38 33.634 2.183 0.855 0.421 0.946 0.649 CA 1.568 38 residues pruned to eliminate duplicates Z: 11 10.048 1.477 0.473 0.831 1.000 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 38 64.147 2.344 1.275 0.605 1.000 0.757 CA 1.789 38 residues pruned to eliminate duplicates Z: 12 23.541 2.093 0.604 0.880 1.000 1.000 CA 1.533 12 residues pruned to eliminate duplicates Z: 17 42.429 2.208 1.155 0.911 1.000 0.438 CB 1.580 17 residues pruned to eliminate duplicates Z: 17 41.230 2.167 1.069 0.919 1.000 0.562 CA 1.621 17 residues pruned to eliminate duplicates Z: 18 30.351 2.093 0.761 0.882 0.941 0.882 CB 1.536 18 residues pruned to eliminate duplicates Z: 7 12.125 1.841 1.241 0.497 0.833 0.500 CB 1.444 Z: 17 7.945 1.751 0.250 0.401 0.938 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 56 39.623 2.195 0.904 0.502 0.891 0.564 CB 1.432 56 residues pruned to eliminate duplicates Z: 43 39.997 2.152 0.828 0.556 0.929 0.667 CB 1.600 43 residues pruned to eliminate duplicates Z: 57 36.658 2.144 0.780 0.471 0.929 0.536 CB 1.424 56 residues pruned to eliminate duplicates Z: 76 55.354 2.164 0.985 0.537 0.893 0.587 CB 1.606 76 residues pruned to eliminate duplicates Z: 6 5.936 1.569 0.761 0.452 1.000 0.800 CB 1.010 Z: 10 6.655 1.542 0.419 0.675 0.889 0.333 CA 0.971 10 residues pruned to eliminate duplicates Z: 9 6.416 1.825 0.503 0.316 0.750 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 62 73.622 2.292 1.185 0.681 0.934 0.590 CB 1.706 67 residues pruned to eliminate duplicates Z: 111 66.414 2.249 0.952 0.517 0.891 0.645 CB 1.592 111 residues pruned to eliminate duplicates Z: 38 40.712 2.250 0.785 0.607 0.946 0.649 CA 1.591 38 residues pruned to eliminate duplicates Z: 54 52.179 2.228 0.904 0.546 0.943 0.736 CA 1.712 54 residues pruned to eliminate duplicates Z: 27 22.585 2.148 0.611 0.449 0.962 0.731 CA 1.403 27 residues pruned to eliminate duplicates Z: 84 69.147 2.243 0.981 0.605 0.928 0.711 CB 1.666 84 residues pruned to eliminate duplicates Z: 11 6.346 1.699 0.833 0.381 0.700 0.600 CB 1.045 11 residues pruned to eliminate duplicates Z: 10 8.840 1.788 0.520 0.460 0.889 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 6 6.422 1.552 0.456 0.677 1.000 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 74 71.146 2.255 1.066 0.590 0.959 0.658 CA 1.709 74 residues pruned to eliminate duplicates Z: 73 68.132 2.234 1.112 0.582 0.931 0.667 CB 1.689 90 residues pruned to eliminate duplicates Z: 21 19.101 1.921 0.599 0.587 0.900 0.650 CB 1.422 21 residues pruned to eliminate duplicates Z: 21 36.325 1.972 1.073 0.872 0.950 0.700 CB 1.525 21 residues pruned to eliminate duplicates Z: 81 65.172 2.218 0.887 0.586 0.950 0.713 CB 1.686 81 residues pruned to eliminate duplicates Z: 37 25.195 2.006 0.596 0.486 0.917 0.583 CB 1.452 37 residues pruned to eliminate duplicates Z: 18 29.219 2.026 0.765 0.751 1.000 0.765 CA 1.584 19 residues pruned to eliminate duplicates Z: 22 26.026 2.038 0.664 0.734 0.952 0.714 CB 1.425 22 residues pruned to eliminate duplicates Z: 9 6.102 1.760 0.352 0.476 0.875 0.375 CB 1.062 Z: 68 40.628 2.163 0.819 0.429 0.896 0.597 CB 1.517 68 residues pruned to eliminate duplicates Z: 26 20.975 1.866 0.570 0.543 0.880 0.600 CA 1.561 26 residues pruned to eliminate duplicates Z: 54 35.027 2.162 0.773 0.468 0.868 0.528 CB 1.494 54 residues pruned to eliminate duplicates Z: 19 29.167 1.997 0.715 0.702 1.000 0.722 CB 1.670 19 residues pruned to eliminate duplicates Z: 50 60.670 2.235 1.135 0.578 0.980 0.755 CB 1.720 50 residues pruned to eliminate duplicates Z: 18 31.614 2.097 0.914 0.831 0.941 0.588 CB 1.526 18 residues pruned to eliminate duplicates Z: 30 29.063 2.074 0.808 0.591 0.897 0.621 CB 1.471 30 residues pruned to eliminate duplicates Z: 75 59.792 2.220 0.959 0.567 0.919 0.676 CA 1.630 75 residues pruned to eliminate duplicates Z: 48 68.808 2.353 1.265 0.587 0.979 0.745 CA 1.770 48 residues pruned to eliminate duplicates Z: 147 81.082 2.249 0.939 0.525 0.918 0.678 CB 1.636 147 residues pruned to eliminate duplicates Z: 10 10.050 1.863 0.668 0.510 0.889 0.778 CB 1.201 10 residues pruned to eliminate duplicates Z: 147 81.964 2.248 0.930 0.541 0.932 0.616 CB 1.613 147 residues pruned to eliminate duplicates Z: 12 24.649 2.090 0.777 0.868 1.000 0.818 CA 1.463 12 residues pruned to eliminate duplicates Z: 18 29.374 2.189 0.864 0.892 0.882 0.882 CB 1.422 18 residues pruned to eliminate duplicates Z: 141 88.287 2.243 1.019 0.553 0.936 0.679 CA 1.673 141 residues pruned to eliminate duplicates Z: 82 73.445 2.232 1.124 0.609 0.926 0.716 CB 1.676 84 residues pruned to eliminate duplicates Z: 12 11.862 1.511 0.627 0.871 1.000 0.818 CB 1.061 12 residues pruned to eliminate duplicates Z: 7 6.486 1.414 0.804 0.830 0.833 0.500 O 0.936 7 residues pruned to eliminate duplicates Z: 11 9.905 1.951 0.473 0.376 0.800 0.700 N 1.554 11 residues pruned to eliminate duplicates Z: 15 11.587 1.860 0.532 0.442 0.857 0.643 CA 1.346 15 residues pruned to eliminate duplicates Z: 20 13.187 1.910 0.773 0.395 0.684 0.526 CA 1.460 20 residues pruned to eliminate duplicates Z: 7 5.482 1.682 0.763 0.367 0.833 0.667 CA 1.044 5 residues pruned to eliminate duplicates Z: 7 2.886 1.394 0.232 0.407 0.833 0.500 CA 0.908 Z: 106 73.554 2.297 0.941 0.510 0.933 0.648 CA 1.708 106 residues pruned to eliminate duplicates Z: 7 3.664 1.634 -0.073 0.402 0.833 0.500 N 1.313 Z: 16 34.446 2.167 0.914 0.889 1.000 0.800 CB 1.544 16 residues pruned to eliminate duplicates Z: 11 17.507 1.993 0.654 0.609 1.000 0.600 CA 1.514 11 residues pruned to eliminate duplicates Z: 20 14.224 1.930 0.338 0.367 0.895 0.579 CB 1.628 20 residues pruned to eliminate duplicates Z: 59 54.477 2.189 1.009 0.561 0.983 0.638 CB 1.561 59 residues pruned to eliminate duplicates Z: 116 82.080 2.292 0.975 0.532 0.957 0.696 CB 1.713 116 residues pruned to eliminate duplicates Z: 6 2.844 1.994 -0.434 0.638 0.800 0.600 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 2.177 1.941 0.712 0.183 0.667 0.333 CB 0.587 Z: 7 6.184 1.712 0.830 0.750 0.833 0.833 CB 0.774 Z: 6 8.910 1.592 0.796 0.753 1.000 0.600 CB 1.112 Z: 32 20.859 2.138 0.554 0.394 0.871 0.548 CB 1.448 32 residues pruned to eliminate duplicates Z: 9 6.954 1.633 0.638 0.541 0.875 0.375 N 1.009 6 residues pruned to eliminate duplicates Z: 7 2.695 1.245 0.451 0.502 0.833 0.667 N 0.730 Z: 13 12.657 1.767 0.640 0.568 0.917 0.917 CB 1.287 Z: 16 13.010 2.018 0.499 0.325 0.867 0.600 CB 1.553 16 residues pruned to eliminate duplicates Z: 7 6.289 1.746 0.269 0.502 0.833 0.667 CA 1.388 7 residues pruned to eliminate duplicates Z: 19 26.235 2.165 0.431 0.815 0.944 0.778 CA 1.606 19 residues pruned to eliminate duplicates Z: 47 26.521 2.052 0.827 0.361 0.891 0.522 CB 1.360 47 residues pruned to eliminate duplicates Z: 6 2.449 1.344 0.775 0.652 0.600 0.400 CB 0.664 Z: 20 6.580 1.590 0.352 0.265 0.789 0.579 CB 1.163 7 residues pruned to eliminate duplicates Z: 7 5.236 1.650 0.595 0.316 0.833 0.333 O 1.194 Z: 47 57.857 2.332 1.009 0.604 0.957 0.804 CA 1.725 47 residues pruned to eliminate duplicates Z: 6 2.101 1.308 0.305 0.399 0.800 0.600 CA 0.766 Z: 139 84.900 2.299 0.912 0.537 0.942 0.652 CB 1.683 139 residues pruned to eliminate duplicates Z: 121 77.394 2.264 0.934 0.522 0.942 0.675 CB 1.677 121 residues pruned to eliminate duplicates Z: 85 66.691 2.291 0.925 0.526 0.964 0.643 CA 1.668 85 residues pruned to eliminate duplicates Z: 21 37.915 2.210 0.920 0.768 0.950 0.700 CB 1.658 20 residues pruned to eliminate duplicates Z: 19 36.875 2.074 0.953 0.927 0.944 0.889 CB 1.592 19 residues pruned to eliminate duplicates Z: 118 67.653 2.210 0.883 0.480 0.932 0.650 CB 1.646 118 residues pruned to eliminate duplicates Z: 35 24.014 1.990 0.610 0.444 0.941 0.559 CB 1.446 35 residues pruned to eliminate duplicates Z: 36 19.551 1.936 0.492 0.488 0.886 0.600 CB 1.308 36 residues pruned to eliminate duplicates Z: 17 7.096 1.489 0.089 0.472 1.000 0.688 CB 1.125 17 residues pruned to eliminate duplicates Z: 11 13.467 1.606 0.688 0.873 1.000 0.800 CB 1.144 12 residues pruned to eliminate duplicates Z: 23 15.245 1.889 0.587 0.336 0.864 0.591 CB 1.502 23 residues pruned to eliminate duplicates Z: 9 9.581 1.747 0.675 0.581 0.875 0.875 CB 1.224 9 residues pruned to eliminate duplicates Z: 19 26.280 2.066 0.498 0.864 1.000 0.778 CB 1.467 19 residues pruned to eliminate duplicates Z: 8 4.348 1.489 0.490 0.401 0.857 0.286 CB 0.960 Z: 11 5.988 1.663 0.602 0.287 0.800 0.600 CB 1.129 8 residues pruned to eliminate duplicates Z: 16 25.499 2.127 0.829 0.886 0.933 0.933 CA 1.309 16 residues pruned to eliminate duplicates Z: 7 6.458 1.494 0.445 0.577 1.000 0.833 CB 1.134 Z: 16 13.111 1.896 0.756 0.368 0.800 0.533 CB 1.464 16 residues pruned to eliminate duplicates Z: 60 51.198 2.163 0.948 0.541 0.949 0.576 CB 1.601 60 residues pruned to eliminate duplicates Z: 10 18.771 2.035 0.882 0.679 1.000 0.778 CB 1.386 10 residues pruned to eliminate duplicates Z: 18 18.934 2.092 0.672 0.389 0.941 0.647 CB 1.569 18 residues pruned to eliminate duplicates Z: 10 11.189 1.996 0.415 0.481 0.889 0.444 CA 1.514 10 residues pruned to eliminate duplicates Z: 6 3.263 1.214 0.106 0.790 1.000 1.000 CB 0.842 Z: 28 35.479 2.247 0.867 0.641 0.889 0.778 CA 1.605 28 residues pruned to eliminate duplicates Z: 6 4.460 1.814 -0.065 0.750 1.000 0.800 CB 0.941 Z: 22 30.348 2.040 0.930 0.744 0.952 0.476 CB 1.420 22 residues pruned to eliminate duplicates Z: 7 4.506 1.381 0.899 0.326 0.833 0.667 CB 1.019 Z: 13 26.925 2.183 0.828 0.909 0.917 0.583 CB 1.509 13 residues pruned to eliminate duplicates Z: 30 22.092 1.978 0.651 0.401 0.966 0.759 CA 1.444 30 residues pruned to eliminate duplicates Z: 59 49.044 2.217 0.846 0.508 0.931 0.603 CA 1.677 59 residues pruned to eliminate duplicates Z: 10 14.200 1.646 0.622 0.897 1.000 0.889 CB 1.269 10 residues pruned to eliminate duplicates Z: 15 11.201 1.824 0.575 0.421 0.929 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 7 3.478 1.675 0.008 0.646 0.833 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 7 5.723 1.701 0.131 0.689 1.000 0.667 CB 1.021 Z: 7 7.412 1.569 0.587 0.489 1.000 0.833 CB 1.229 Z: 103 85.981 2.333 1.103 0.581 0.912 0.598 CA 1.760 103 residues pruned to eliminate duplicates Z: 7 6.505 1.588 0.289 0.503 1.000 0.667 CA 1.295 7 residues pruned to eliminate duplicates 6 1.256 1.541 -0.277 0.416 0.600 0.400 CB 0.917 ? Z: 19 24.181 2.125 0.910 0.442 0.944 0.667 CB 1.579 19 residues pruned to eliminate duplicates Z: 64 62.929 2.255 1.038 0.571 0.937 0.746 CA 1.720 64 residues pruned to eliminate duplicates Z: 8 3.027 1.582 0.294 0.326 0.714 0.571 N 0.948 Z: 31 15.431 2.064 0.627 0.306 0.867 0.433 CB 1.201 31 residues pruned to eliminate duplicates Z: 6 2.441 1.442 0.705 0.144 0.800 0.400 CB 0.862 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.085 1.543 0.933 0.489 1.000 0.600 CB 1.226 Z: 6 3.266 1.300 0.200 0.360 1.000 0.200 CB 1.089 6 residues pruned to eliminate duplicates Z: 98 52.809 2.083 0.788 0.533 0.876 0.608 CB 1.589 95 residues pruned to eliminate duplicates Z: 6 6.411 1.900 1.012 0.251 1.000 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 12 16.135 2.062 1.159 0.468 0.909 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 18 25.462 2.083 0.670 0.629 0.941 0.588 CA 1.670 18 residues pruned to eliminate duplicates Z: 20 20.067 1.915 0.684 0.618 0.895 0.579 CB 1.427 20 residues pruned to eliminate duplicates Z: 19 23.475 1.934 0.644 0.660 0.944 0.667 CB 1.588 19 residues pruned to eliminate duplicates Z: 14 20.758 1.994 0.451 0.714 1.000 0.615 CA 1.639 14 residues pruned to eliminate duplicates Z: 60 35.191 2.109 0.727 0.470 0.847 0.576 CB 1.531 60 residues pruned to eliminate duplicates Z: 51 31.349 2.143 0.741 0.458 0.840 0.540 CB 1.477 51 residues pruned to eliminate duplicates Z: 68 43.846 2.169 0.830 0.485 0.925 0.582 CB 1.481 68 residues pruned to eliminate duplicates Z: 21 32.050 2.277 0.997 0.603 0.850 0.600 CA 1.681 21 residues pruned to eliminate duplicates Z: 56 40.341 2.202 0.895 0.520 0.873 0.600 CB 1.464 63 residues pruned to eliminate duplicates Z: 7 8.152 1.787 0.928 0.521 1.000 0.500 CA 0.946 7 residues pruned to eliminate duplicates Z: 48 33.148 2.181 0.903 0.455 0.830 0.574 CB 1.471 48 residues pruned to eliminate duplicates Z: 166 84.355 2.225 0.871 0.524 0.939 0.582 CB 1.640 166 residues pruned to eliminate duplicates Z: 145 84.409 2.265 0.928 0.530 0.924 0.681 CB 1.693 145 residues pruned to eliminate duplicates Z: 115 69.604 2.266 0.927 0.513 0.904 0.649 CB 1.631 115 residues pruned to eliminate duplicates Z: 137 85.228 2.263 0.967 0.533 0.941 0.676 CB 1.688 137 residues pruned to eliminate duplicates Z: 46 34.893 2.237 0.874 0.485 0.844 0.556 CB 1.492 46 residues pruned to eliminate duplicates Z: 54 37.391 2.189 0.869 0.498 0.887 0.547 CB 1.418 54 residues pruned to eliminate duplicates Z: 145 84.073 2.280 0.936 0.520 0.924 0.653 CB 1.684 145 residues pruned to eliminate duplicates Z: 55 38.943 2.209 0.882 0.499 0.852 0.611 CB 1.497 55 residues pruned to eliminate duplicates Z: 56 36.550 2.153 0.901 0.462 0.891 0.618 CB 1.405 56 residues pruned to eliminate duplicates Z: 96 63.203 2.267 0.910 0.530 0.895 0.632 CB 1.624 96 residues pruned to eliminate duplicates Z: 48 35.714 2.224 0.869 0.467 0.872 0.553 CB 1.486 48 residues pruned to eliminate duplicates Z: 46 37.083 2.194 0.884 0.492 0.911 0.533 CB 1.479 46 residues pruned to eliminate duplicates Z: 146 77.803 2.239 0.911 0.501 0.903 0.634 CB 1.669 146 residues pruned to eliminate duplicates Z: 37 33.137 2.164 0.974 0.539 0.889 0.500 CB 1.400 37 residues pruned to eliminate duplicates Z: 146 85.482 2.271 0.980 0.534 0.924 0.634 CB 1.652 146 residues pruned to eliminate duplicates Z: 45 43.242 2.207 1.004 0.545 0.932 0.636 CB 1.514 45 residues pruned to eliminate duplicates Z: 147 85.253 2.273 0.926 0.545 0.925 0.658 CB 1.669 147 residues pruned to eliminate duplicates Z: 173 83.739 2.217 0.881 0.513 0.924 0.593 CB 1.634 173 residues pruned to eliminate duplicates Z: 30 20.393 2.135 0.803 0.368 0.828 0.621 CB 1.370 30 residues pruned to eliminate duplicates Z: 66 42.072 2.197 0.805 0.480 0.908 0.646 CB 1.479 66 residues pruned to eliminate duplicates Z: 51 28.513 2.119 0.774 0.417 0.820 0.540 CB 1.426 51 residues pruned to eliminate duplicates Z: 41 36.693 2.183 0.880 0.541 0.900 0.550 CB 1.510 41 residues pruned to eliminate duplicates Z: 55 35.036 2.191 0.797 0.485 0.870 0.685 CB 1.413 55 residues pruned to eliminate duplicates Z: 137 84.558 2.294 0.979 0.524 0.926 0.706 CB 1.683 137 residues pruned to eliminate duplicates Z: 136 84.992 2.287 0.951 0.535 0.933 0.696 CB 1.697 136 residues pruned to eliminate duplicates Z: 56 42.435 2.185 1.073 0.517 0.891 0.636 CB 1.394 56 residues pruned to eliminate duplicates Z: 56 37.343 2.135 0.935 0.445 0.873 0.600 CB 1.478 56 residues pruned to eliminate duplicates Z: 48 31.795 2.135 0.960 0.473 0.830 0.574 CB 1.373 48 residues pruned to eliminate duplicates Z: 56 41.688 2.196 1.031 0.470 0.909 0.618 CB 1.429 56 residues pruned to eliminate duplicates Z: 144 81.030 2.246 0.922 0.515 0.909 0.650 CB 1.701 144 residues pruned to eliminate duplicates Z: 27 17.396 1.999 0.676 0.316 0.885 0.423 CB 1.412 27 residues pruned to eliminate duplicates Z: 117 77.229 2.280 0.905 0.506 0.966 0.664 CB 1.699 117 residues pruned to eliminate duplicates Z: 12 14.569 2.094 0.706 0.245 1.000 0.273 CB 1.651 12 residues pruned to eliminate duplicates Z: 147 80.921 2.257 0.913 0.523 0.904 0.637 CB 1.676 147 residues pruned to eliminate duplicates Z: 53 31.864 2.139 0.712 0.399 0.885 0.519 CB 1.517 53 residues pruned to eliminate duplicates Z: 85 46.623 2.153 0.854 0.443 0.881 0.631 CB 1.534 85 residues pruned to eliminate duplicates Z: 32 26.268 2.102 0.777 0.360 0.968 0.548 CB 1.517 32 residues pruned to eliminate duplicates Z: 164 91.563 2.255 0.905 0.542 0.945 0.656 CB 1.695 164 residues pruned to eliminate duplicates Z: 109 70.277 2.276 0.861 0.506 0.944 0.639 CA 1.680 109 residues pruned to eliminate duplicates Z: 87 48.137 2.172 0.866 0.455 0.895 0.616 CB 1.498 87 residues pruned to eliminate duplicates Z: 103 72.090 2.298 0.908 0.520 0.941 0.657 CA 1.695 103 residues pruned to eliminate duplicates Z: 122 78.353 2.279 0.978 0.509 0.926 0.669 CB 1.691 122 residues pruned to eliminate duplicates Z: 110 69.992 2.257 0.916 0.503 0.936 0.624 CA 1.652 110 residues pruned to eliminate duplicates Z: 145 88.736 2.264 0.965 0.532 0.944 0.646 CB 1.706 145 residues pruned to eliminate duplicates Z: 34 26.409 2.185 0.673 0.373 0.939 0.667 CB 1.533 34 residues pruned to eliminate duplicates Z: 175 88.149 2.234 0.866 0.543 0.925 0.621 CB 1.661 175 residues pruned to eliminate duplicates Z: 44 30.156 2.159 0.707 0.367 0.930 0.581 CA 1.547 44 residues pruned to eliminate duplicates Z: 67 39.191 2.182 0.824 0.443 0.864 0.621 CB 1.488 67 residues pruned to eliminate duplicates Z: 44 32.617 2.150 0.905 0.408 0.930 0.651 CB 1.438 44 residues pruned to eliminate duplicates Z: 144 83.876 2.261 0.947 0.503 0.930 0.629 CB 1.707 144 residues pruned to eliminate duplicates Z: 78 46.708 2.151 0.882 0.460 0.909 0.623 CB 1.507 78 residues pruned to eliminate duplicates Z: 34 29.087 2.167 0.788 0.451 0.939 0.758 CB 1.463 34 residues pruned to eliminate duplicates Z: 21 23.335 2.136 0.815 0.474 0.950 0.700 CB 1.455 21 residues pruned to eliminate duplicates Z: 103 73.113 2.318 0.923 0.521 0.941 0.696 CB 1.689 103 residues pruned to eliminate duplicates Z: 137 86.910 2.274 0.940 0.541 0.963 0.691 CB 1.684 137 residues pruned to eliminate duplicates Z: 54 44.441 2.285 0.835 0.475 0.906 0.604 CA 1.649 54 residues pruned to eliminate duplicates Z: 165 86.638 2.237 0.921 0.522 0.915 0.604 CB 1.684 165 residues pruned to eliminate duplicates Z: 144 80.576 2.250 0.921 0.502 0.930 0.615 CB 1.672 144 residues pruned to eliminate duplicates Z: 137 83.476 2.291 0.960 0.513 0.912 0.596 CB 1.726 137 residues pruned to eliminate duplicates Z: 137 87.681 2.302 0.941 0.538 0.956 0.662 CB 1.696 137 residues pruned to eliminate duplicates Z: 72 42.101 2.151 0.858 0.433 0.859 0.549 CB 1.560 72 residues pruned to eliminate duplicates Z: 138 79.685 2.279 0.902 0.521 0.905 0.620 CA 1.699 138 residues pruned to eliminate duplicates Z: 95 81.749 2.334 1.024 0.578 0.957 0.681 CA 1.730 95 residues pruned to eliminate duplicates Z: 27 28.015 2.171 0.850 0.455 0.923 0.654 CA 1.552 27 residues pruned to eliminate duplicates Z: 73 74.268 2.325 1.001 0.585 0.986 0.681 CA 1.758 73 residues pruned to eliminate duplicates Z: 75 72.580 2.313 1.106 0.588 0.932 0.689 CA 1.708 75 residues pruned to eliminate duplicates Z: 106 82.437 2.303 1.045 0.556 0.952 0.667 CA 1.698 106 residues pruned to eliminate duplicates Z: 115 80.567 2.322 0.943 0.530 0.939 0.640 CB 1.730 115 residues pruned to eliminate duplicates Z: 108 75.871 2.302 0.944 0.513 0.953 0.645 CA 1.698 108 residues pruned to eliminate duplicates Z: 120 76.510 2.267 0.936 0.508 0.933 0.630 CB 1.700 120 residues pruned to eliminate duplicates Z: 133 81.761 2.254 0.931 0.535 0.939 0.644 CB 1.682 133 residues pruned to eliminate duplicates Z: 105 76.032 2.331 0.893 0.546 0.952 0.673 CA 1.697 105 residues pruned to eliminate duplicates Z: 116 80.617 2.304 0.979 0.529 0.939 0.713 CB 1.707 116 residues pruned to eliminate duplicates Z: 95 82.346 2.302 1.028 0.587 0.979 0.691 CA 1.710 95 residues pruned to eliminate duplicates Z: 145 85.994 2.292 0.947 0.538 0.924 0.660 CB 1.675 145 residues pruned to eliminate duplicates Z: 85 72.584 2.320 1.037 0.566 0.929 0.619 CA 1.694 85 residues pruned to eliminate duplicates Z: 107 79.750 2.308 0.958 0.541 0.962 0.575 CB 1.713 107 residues pruned to eliminate duplicates Z: 147 83.818 2.269 0.964 0.530 0.925 0.575 CB 1.635 147 residues pruned to eliminate duplicates Z: 75 74.627 2.324 1.118 0.575 0.946 0.622 CA 1.733 75 residues pruned to eliminate duplicates Z: 116 77.987 2.289 0.955 0.526 0.930 0.661 CA 1.702 116 residues pruned to eliminate duplicates Z: 145 84.830 2.280 0.964 0.518 0.938 0.604 CB 1.655 145 residues pruned to eliminate duplicates Z: 107 78.714 2.292 0.968 0.535 0.962 0.726 CA 1.702 107 residues pruned to eliminate duplicates Z: 136 85.426 2.293 0.896 0.554 0.948 0.689 CB 1.692 136 residues pruned to eliminate duplicates Z: 79 57.476 2.192 0.772 0.529 0.962 0.654 CB 1.693 79 residues pruned to eliminate duplicates Z: 174 85.501 2.221 0.949 0.521 0.908 0.636 CB 1.621 174 residues pruned to eliminate duplicates Z: 51 56.635 2.290 0.962 0.559 0.980 0.740 CA 1.718 51 residues pruned to eliminate duplicates Z: 145 80.894 2.273 0.930 0.529 0.910 0.625 CB 1.641 145 residues pruned to eliminate duplicates Z: 175 88.603 2.230 0.914 0.532 0.925 0.626 CB 1.648 175 residues pruned to eliminate duplicates Z: 50 60.990 2.324 1.092 0.560 0.980 0.653 CA 1.726 50 residues pruned to eliminate duplicates Z: 135 73.074 2.225 0.880 0.521 0.903 0.634 CB 1.637 135 residues pruned to eliminate duplicates Z: 50 58.195 2.323 1.083 0.554 0.959 0.735 CA 1.700 50 residues pruned to eliminate duplicates Z: 143 78.539 2.216 0.850 0.516 0.944 0.669 CB 1.676 143 residues pruned to eliminate duplicates Z: 131 76.159 2.231 0.868 0.528 0.946 0.646 CB 1.649 131 residues pruned to eliminate duplicates Z: 49 64.179 2.360 1.077 0.579 1.000 0.792 CA 1.752 49 residues pruned to eliminate duplicates Z: 50 58.010 2.337 0.981 0.568 0.959 0.755 CA 1.747 50 residues pruned to eliminate duplicates Z: 51 57.732 2.297 1.065 0.553 0.980 0.740 CA 1.668 51 residues pruned to eliminate duplicates Z: 128 70.200 2.212 0.843 0.509 0.913 0.606 CB 1.658 128 residues pruned to eliminate duplicates Z: 47 51.285 2.288 1.024 0.468 1.000 0.739 CA 1.686 47 residues pruned to eliminate duplicates Z: 51 55.674 2.295 1.022 0.540 0.980 0.720 CA 1.665 51 residues pruned to eliminate duplicates Z: 53 40.211 2.077 0.930 0.504 0.904 0.692 CA 1.533 53 residues pruned to eliminate duplicates Z: 144 76.291 2.226 0.895 0.494 0.916 0.608 CB 1.661 144 residues pruned to eliminate duplicates Z: 49 60.077 2.341 1.000 0.563 1.000 0.750 CA 1.744 49 residues pruned to eliminate duplicates Z: 167 91.628 2.241 0.977 0.533 0.940 0.620 CB 1.653 167 residues pruned to eliminate duplicates Z: 50 58.447 2.308 1.028 0.560 1.000 0.755 CA 1.684 50 residues pruned to eliminate duplicates Z: 52 57.427 2.291 0.991 0.549 0.980 0.706 CA 1.714 52 residues pruned to eliminate duplicates Z: 77 78.756 2.345 1.071 0.625 0.961 0.684 CA 1.722 77 residues pruned to eliminate duplicates Z: 51 64.417 2.306 1.146 0.556 1.000 0.720 CA 1.743 51 residues pruned to eliminate duplicates Z: 51 58.247 2.304 1.090 0.565 0.920 0.660 CA 1.746 51 residues pruned to eliminate duplicates Z: 49 61.904 2.352 1.142 0.563 0.958 0.667 CA 1.742 49 residues pruned to eliminate duplicates Z: 135 87.888 2.298 1.014 0.546 0.918 0.619 CB 1.708 135 residues pruned to eliminate duplicates Z: 134 90.353 2.287 1.064 0.556 0.947 0.647 CB 1.659 134 residues pruned to eliminate duplicates Z: 106 80.309 2.306 0.970 0.554 0.952 0.743 CB 1.718 106 residues pruned to eliminate duplicates Z: 143 92.293 2.272 1.084 0.564 0.930 0.676 CB 1.654 143 residues pruned to eliminate duplicates Z: 50 66.736 2.339 1.145 0.569 1.000 0.755 CA 1.778 50 residues pruned to eliminate duplicates Z: 72 71.616 2.314 1.099 0.610 0.944 0.620 CA 1.671 72 residues pruned to eliminate duplicates Z: 48 69.028 2.366 1.245 0.587 1.000 0.766 CA 1.743 48 residues pruned to eliminate duplicates Z: 145 83.529 2.258 0.972 0.530 0.903 0.653 CB 1.682 145 residues pruned to eliminate duplicates Z: 19 21.470 2.068 0.802 0.398 1.000 0.611 CB 1.512 19 residues pruned to eliminate duplicates Z: 103 76.468 2.296 0.949 0.556 0.941 0.647 CA 1.703 103 residues pruned to eliminate duplicates Z: 78 62.491 2.195 0.987 0.532 0.935 0.675 CB 1.691 78 residues pruned to eliminate duplicates Z: 51 60.297 2.273 1.078 0.553 0.960 0.640 CB 1.786 51 residues pruned to eliminate duplicates Z: 49 63.537 2.343 1.154 0.573 0.979 0.688 CA 1.731 49 residues pruned to eliminate duplicates Z: 50 62.471 2.330 1.169 0.556 0.959 0.714 CA 1.744 50 residues pruned to eliminate duplicates Z: 146 84.622 2.286 0.954 0.541 0.924 0.655 CB 1.635 146 residues pruned to eliminate duplicates Z: 53 60.690 2.267 1.065 0.561 0.981 0.692 CA 1.728 53 residues pruned to eliminate duplicates Z: 86 83.274 2.353 1.103 0.576 0.953 0.718 CA 1.780 86 residues pruned to eliminate duplicates Z: 51 63.836 2.293 1.120 0.557 1.000 0.700 CA 1.758 51 residues pruned to eliminate duplicates Z: 163 77.565 2.185 0.931 0.510 0.895 0.630 CB 1.598 163 residues pruned to eliminate duplicates Z: 72 66.107 2.270 1.057 0.546 0.915 0.676 CB 1.755 72 residues pruned to eliminate duplicates Z: 52 58.083 2.265 0.974 0.563 1.000 0.745 CA 1.711 52 residues pruned to eliminate duplicates Z: 172 74.336 2.180 0.857 0.490 0.912 0.602 CB 1.556 172 residues pruned to eliminate duplicates Z: 78 58.782 2.210 0.805 0.528 0.948 0.714 CB 1.723 78 residues pruned to eliminate duplicates Z: 27 26.243 2.070 0.571 0.579 0.923 0.538 CB 1.589 27 residues pruned to eliminate duplicates Z: 20 14.136 1.950 0.589 0.420 0.895 0.421 CB 1.272 20 residues pruned to eliminate duplicates Z: 12 11.340 1.988 0.695 0.428 0.818 0.364 CB 1.337 12 residues pruned to eliminate duplicates Z: 37 19.588 1.997 0.357 0.465 0.889 0.583 CB 1.404 37 residues pruned to eliminate duplicates Z: 35 26.141 2.032 0.598 0.487 0.912 0.588 CB 1.534 35 residues pruned to eliminate duplicates Z: 11 6.767 1.907 0.307 0.432 0.800 0.600 CB 1.151 11 residues pruned to eliminate duplicates Z: 36 26.346 2.029 0.599 0.462 0.943 0.571 CB 1.514 36 residues pruned to eliminate duplicates Z: 31 28.101 2.024 0.818 0.561 0.900 0.667 CB 1.460 31 residues pruned to eliminate duplicates Z: 27 27.145 2.059 0.690 0.577 0.923 0.615 CB 1.539 27 residues pruned to eliminate duplicates Z: 23 25.396 1.962 0.654 0.584 0.955 0.727 CA 1.612 23 residues pruned to eliminate duplicates Z: 22 23.026 1.900 0.588 0.558 0.952 0.571 CB 1.653 22 residues pruned to eliminate duplicates Z: 18 24.582 2.036 0.746 0.635 0.882 0.706 CA 1.674 18 residues pruned to eliminate duplicates Z: 19 24.239 2.032 0.723 0.604 0.889 0.778 CA 1.662 19 residues pruned to eliminate duplicates Z: 21 21.084 1.950 0.600 0.592 0.900 0.650 CB 1.538 21 residues pruned to eliminate duplicates Z: 26 21.216 1.967 0.497 0.534 0.840 0.600 CB 1.659 26 residues pruned to eliminate duplicates Z: 37 18.814 1.855 0.541 0.483 0.833 0.444 CB 1.339 48 residues pruned to eliminate duplicates Z: 31 20.732 1.899 0.486 0.473 0.900 0.667 CB 1.532 31 residues pruned to eliminate duplicates Z: 37 23.954 1.989 0.559 0.486 0.917 0.472 CB 1.425 37 residues pruned to eliminate duplicates Z: 30 19.637 1.932 0.500 0.507 0.862 0.621 CB 1.449 30 residues pruned to eliminate duplicates Z: 10 7.538 1.848 0.563 0.322 0.889 0.556 CB 1.191 Z: 7 4.542 1.742 0.214 0.401 1.000 0.833 CB 0.973 6 residues pruned to eliminate duplicates Z: 6 7.769 1.879 0.396 0.469 1.000 1.000 CB 1.366 5 residues pruned to eliminate duplicates Z: 7 8.095 1.937 0.284 0.523 1.000 0.833 CB 1.299 7 residues pruned to eliminate duplicates Z: 6 4.742 1.457 0.786 0.434 1.000 1.000 CA 0.873 6 residues pruned to eliminate duplicates Z: 86 61.326 2.205 0.951 0.551 0.918 0.600 CB 1.603 86 residues pruned to eliminate duplicates Z: 83 70.305 2.256 1.009 0.600 0.939 0.634 CB 1.659 100 residues pruned to eliminate duplicates Z: 7 4.469 1.431 0.737 0.425 0.833 0.500 CB 0.952 7 residues pruned to eliminate duplicates Z: 83 72.290 2.280 0.988 0.603 0.939 0.659 CB 1.701 83 residues pruned to eliminate duplicates Z: 27 49.270 2.352 1.195 0.732 0.885 0.731 CA 1.718 26 residues pruned to eliminate duplicates Z: 7 6.833 1.850 1.080 0.237 0.667 0.333 N 1.476 7 residues pruned to eliminate duplicates Z: 92 65.862 2.197 0.918 0.572 0.934 0.670 CB 1.637 92 residues pruned to eliminate duplicates Z: 27 45.396 2.356 1.206 0.720 0.885 0.615 CA 1.586 27 residues pruned to eliminate duplicates Z: 27 48.125 2.338 1.108 0.692 0.923 0.769 CA 1.740 27 residues pruned to eliminate duplicates Z: 77 71.122 2.274 1.048 0.582 0.947 0.658 CB 1.710 77 residues pruned to eliminate duplicates Z: 86 65.405 2.228 0.944 0.589 0.918 0.753 CB 1.639 86 residues pruned to eliminate duplicates Z: 84 74.500 2.256 1.020 0.614 0.952 0.723 CB 1.692 84 residues pruned to eliminate duplicates Z: 16 51.493 2.373 1.466 0.889 1.000 0.867 CA 1.635 16 residues pruned to eliminate duplicates Z: 84 70.310 2.248 0.997 0.602 0.952 0.627 CB 1.640 84 residues pruned to eliminate duplicates Z: 15 46.536 2.447 1.186 0.914 0.929 0.857 CA 1.771 15 residues pruned to eliminate duplicates Z: 93 67.751 2.195 0.936 0.581 0.935 0.663 CB 1.645 93 residues pruned to eliminate duplicates Z: 35 43.739 2.217 0.985 0.613 0.912 0.676 CA 1.680 35 residues pruned to eliminate duplicates Z: 28 49.850 2.337 1.170 0.709 0.889 0.815 CB 1.760 28 residues pruned to eliminate duplicates Z: 76 74.578 2.285 1.062 0.626 0.960 0.693 CA 1.691 76 residues pruned to eliminate duplicates Z: 75 71.963 2.286 1.023 0.620 0.959 0.770 CB 1.685 75 residues pruned to eliminate duplicates Z: 27 53.208 2.276 1.234 0.773 0.962 0.731 CA 1.677 27 residues pruned to eliminate duplicates Z: 85 71.788 2.236 1.020 0.597 0.940 0.643 CB 1.680 85 residues pruned to eliminate duplicates Z: 86 69.473 2.235 1.043 0.600 0.906 0.612 CB 1.656 85 residues pruned to eliminate duplicates Z: 6 3.850 1.583 0.683 0.268 0.800 0.400 CA 1.051 6 residues pruned to eliminate duplicates Z: 58 53.437 2.191 0.932 0.548 0.965 0.667 CB 1.653 58 residues pruned to eliminate duplicates Z: 89 65.681 2.160 0.927 0.561 0.966 0.648 CB 1.641 89 residues pruned to eliminate duplicates Z: 50 54.791 2.237 1.001 0.566 0.959 0.653 CB 1.710 50 residues pruned to eliminate duplicates Z: 51 52.814 2.215 0.968 0.567 0.960 0.660 CA 1.672 51 residues pruned to eliminate duplicates Z: 84 72.614 2.255 0.982 0.633 0.940 0.747 CA 1.674 84 residues pruned to eliminate duplicates Z: 88 69.772 2.206 1.073 0.571 0.931 0.632 CB 1.640 93 residues pruned to eliminate duplicates Z: 7 7.986 1.677 0.868 0.474 0.833 0.333 CA 1.281 7 residues pruned to eliminate duplicates Z: 59 51.696 2.198 0.922 0.540 0.966 0.638 CB 1.599 59 residues pruned to eliminate duplicates Z: 58 54.119 2.200 0.932 0.562 0.965 0.737 CA 1.645 58 residues pruned to eliminate duplicates Z: 61 50.318 2.152 0.927 0.534 0.950 0.733 CB 1.594 61 residues pruned to eliminate duplicates Z: 51 56.400 2.253 1.060 0.566 0.960 0.640 CA 1.680 51 residues pruned to eliminate duplicates Z: 54 50.562 2.231 0.903 0.534 0.943 0.698 CA 1.678 54 residues pruned to eliminate duplicates Z: 62 47.265 2.194 0.908 0.502 0.902 0.557 CB 1.600 62 residues pruned to eliminate duplicates Z: 84 73.723 2.243 1.074 0.598 0.940 0.614 CB 1.686 88 residues pruned to eliminate duplicates Z: 16 41.301 2.339 0.948 0.880 1.000 0.867 CA 1.695 16 residues pruned to eliminate duplicates Z: 58 55.461 2.209 0.946 0.540 0.982 0.614 CA 1.672 58 residues pruned to eliminate duplicates Z: 58 55.692 2.198 1.016 0.559 0.965 0.702 CB 1.629 58 residues pruned to eliminate duplicates Z: 91 72.561 2.219 1.008 0.603 0.944 0.711 CB 1.647 91 residues pruned to eliminate duplicates Z: 79 67.390 2.254 1.085 0.607 0.885 0.577 CB 1.659 79 residues pruned to eliminate duplicates Z: 58 54.955 2.198 0.960 0.544 0.982 0.702 CB 1.648 58 residues pruned to eliminate duplicates Z: 84 77.736 2.242 1.196 0.602 0.964 0.699 CB 1.631 84 residues pruned to eliminate duplicates Z: 84 80.018 2.261 1.142 0.634 0.952 0.759 CB 1.681 76 residues pruned to eliminate duplicates Z: 17 44.185 2.235 1.006 0.950 1.000 0.688 CA 1.700 17 residues pruned to eliminate duplicates Z: 78 66.291 2.237 1.065 0.597 0.909 0.571 CB 1.641 78 residues pruned to eliminate duplicates Z: 75 74.586 2.256 1.115 0.602 0.959 0.689 CA 1.718 75 residues pruned to eliminate duplicates Z: 79 69.458 2.254 1.145 0.605 0.910 0.577 CB 1.618 79 residues pruned to eliminate duplicates Z: 58 54.520 2.195 0.968 0.557 0.982 0.632 CB 1.609 58 residues pruned to eliminate duplicates Z: 58 51.536 2.182 1.024 0.535 0.930 0.684 CB 1.606 58 residues pruned to eliminate duplicates Z: 58 59.328 2.210 1.071 0.551 0.982 0.684 CB 1.662 58 residues pruned to eliminate duplicates Z: 59 52.933 2.177 1.053 0.539 0.931 0.603 CB 1.607 59 residues pruned to eliminate duplicates Z: 56 50.040 2.189 0.958 0.518 0.945 0.582 CB 1.635 56 residues pruned to eliminate duplicates Z: 53 52.152 2.234 1.026 0.526 0.942 0.596 CB 1.653 53 residues pruned to eliminate duplicates Z: 59 55.985 2.202 1.044 0.546 0.983 0.707 CB 1.588 59 residues pruned to eliminate duplicates Z: 76 74.376 2.300 1.044 0.612 0.960 0.680 CA 1.711 76 residues pruned to eliminate duplicates Z: 87 68.336 2.242 1.072 0.574 0.919 0.581 CB 1.607 87 residues pruned to eliminate duplicates Z: 58 54.031 2.198 0.963 0.561 0.965 0.719 CB 1.621 58 residues pruned to eliminate duplicates Z: 79 73.156 2.255 1.176 0.598 0.923 0.641 CB 1.666 79 residues pruned to eliminate duplicates Z: 81 67.524 2.202 1.008 0.567 0.963 0.725 CA 1.663 81 residues pruned to eliminate duplicates Z: 84 76.792 2.246 1.146 0.610 0.952 0.699 CB 1.656 84 residues pruned to eliminate duplicates Z: 74 71.891 2.269 1.040 0.586 0.959 0.534 CA 1.745 74 residues pruned to eliminate duplicates Z: 59 51.159 2.177 0.901 0.533 0.948 0.638 CA 1.657 59 residues pruned to eliminate duplicates Z: 89 68.079 2.202 1.001 0.583 0.920 0.716 CA 1.652 89 residues pruned to eliminate duplicates Z: 51 56.629 2.245 1.061 0.555 0.980 0.640 CB 1.675 51 residues pruned to eliminate duplicates Z: 63 49.254 2.166 0.969 0.507 0.952 0.484 CB 1.530 63 residues pruned to eliminate duplicates Z: 88 73.766 2.208 1.115 0.600 0.920 0.598 CB 1.674 88 residues pruned to eliminate duplicates Z: 58 54.633 2.205 0.995 0.555 0.947 0.719 CA 1.646 58 residues pruned to eliminate duplicates Z: 58 52.263 2.199 0.974 0.551 0.912 0.614 CA 1.663 58 residues pruned to eliminate duplicates Z: 58 54.912 2.206 0.965 0.557 0.965 0.614 CB 1.645 58 residues pruned to eliminate duplicates Z: 61 51.942 2.137 1.025 0.526 0.933 0.733 CA 1.618 61 residues pruned to eliminate duplicates Z: 9 8.747 1.812 0.591 0.503 0.875 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 58 54.961 2.203 0.997 0.536 0.965 0.667 CB 1.655 58 residues pruned to eliminate duplicates Z: 9 8.745 1.768 0.592 0.554 0.875 0.875 CA 1.192 9 residues pruned to eliminate duplicates Z: 61 51.770 2.189 0.981 0.527 0.933 0.567 CB 1.608 61 residues pruned to eliminate duplicates Z: 9 8.887 1.798 0.660 0.524 0.875 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 11 15.154 2.066 0.654 0.616 0.900 0.600 CB 1.396 Z: 6 4.843 1.626 1.192 0.276 0.800 0.800 N 0.978 7 residues pruned to eliminate duplicates Z: 6 4.876 1.533 0.803 0.351 0.800 0.400 CA 1.159 6 residues pruned to eliminate duplicates Z: 27 16.851 1.833 0.801 0.552 0.885 0.462 CB 1.075 37 residues pruned to eliminate duplicates Z: 13 11.096 1.949 0.688 0.494 0.833 0.500 CB 1.176 Z: 14 16.112 1.618 0.634 0.742 1.000 0.692 CB 1.360 26 residues pruned to eliminate duplicates Z: 9 14.479 1.695 1.018 0.642 1.000 0.750 CA 1.311 9 residues pruned to eliminate duplicates Z: 8 12.914 1.796 0.667 0.672 1.000 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 31 18.941 1.848 0.625 0.573 0.933 0.600 CB 1.150 31 residues pruned to eliminate duplicates Z: 30 18.271 1.773 0.629 0.494 0.897 0.655 CB 1.319 30 residues pruned to eliminate duplicates Z: 14 15.220 1.650 0.725 0.680 0.923 0.692 CA 1.362 14 residues pruned to eliminate duplicates Z: 31 18.184 1.746 0.590 0.512 0.900 0.667 CB 1.314 31 residues pruned to eliminate duplicates Z: 16 13.575 1.595 0.860 0.592 0.933 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 23 21.213 1.877 0.790 0.648 0.909 0.591 CB 1.289 24 residues pruned to eliminate duplicates Z: 11 12.095 1.638 0.521 0.814 1.000 0.900 CB 1.168 11 residues pruned to eliminate duplicates Z: 14 16.163 1.655 0.657 0.685 1.000 0.538 CB 1.379 14 residues pruned to eliminate duplicates Z: 22 29.672 2.086 0.884 0.744 0.905 0.667 CB 1.464 22 residues pruned to eliminate duplicates Z: 21 31.760 2.148 0.904 0.730 0.950 0.700 CB 1.486 21 residues pruned to eliminate duplicates Z: 21 35.664 2.134 1.034 0.777 1.000 0.750 CB 1.439 20 residues pruned to eliminate duplicates Z: 19 36.247 2.084 0.982 0.921 1.000 0.833 CB 1.456 19 residues pruned to eliminate duplicates Z: 22 30.940 2.061 0.853 0.747 0.952 0.667 CB 1.489 22 residues pruned to eliminate duplicates Z: 22 30.832 2.052 0.819 0.746 1.000 0.762 CB 1.446 22 residues pruned to eliminate duplicates Z: 23 29.154 1.994 0.898 0.711 0.955 0.591 CB 1.421 23 residues pruned to eliminate duplicates Z: 21 32.957 2.113 0.943 0.759 0.950 0.650 CB 1.500 21 residues pruned to eliminate duplicates Z: 23 30.619 2.014 1.052 0.682 1.000 0.636 CB 1.337 23 residues pruned to eliminate duplicates Z: 20 33.655 2.148 1.131 0.776 0.895 0.632 CB 1.478 20 residues pruned to eliminate duplicates Z: 20 36.344 2.147 1.062 0.774 1.000 0.842 CB 1.478 20 residues pruned to eliminate duplicates Z: 22 34.931 2.098 1.071 0.756 0.952 0.714 CB 1.467 21 residues pruned to eliminate duplicates Z: 18 24.661 2.093 0.908 0.881 0.824 0.529 CB 1.317 18 residues pruned to eliminate duplicates Z: 21 33.958 2.108 1.020 0.778 1.000 0.400 CB 1.396 21 residues pruned to eliminate duplicates Z: 20 37.051 2.142 1.111 0.766 1.000 0.474 CB 1.484 20 residues pruned to eliminate duplicates Z: 20 32.898 2.150 0.993 0.757 0.947 0.526 CB 1.479 20 residues pruned to eliminate duplicates Z: 21 33.937 2.121 1.028 0.762 1.000 0.400 CB 1.399 21 residues pruned to eliminate duplicates Z: 21 29.115 2.125 0.945 0.719 0.900 0.700 CB 1.436 21 residues pruned to eliminate duplicates Z: 20 30.815 2.155 0.922 0.773 0.947 0.789 CB 1.415 20 residues pruned to eliminate duplicates Z: 22 28.693 2.057 0.924 0.728 0.905 0.524 CB 1.424 22 residues pruned to eliminate duplicates Z: 43 46.716 2.126 1.011 0.715 0.952 0.524 CB 1.457 41 residues pruned to eliminate duplicates Z: 21 29.684 2.096 0.659 0.810 0.950 0.700 CB 1.535 21 residues pruned to eliminate duplicates Z: 45 41.234 2.067 0.949 0.684 0.909 0.636 CB 1.434 45 residues pruned to eliminate duplicates Z: 20 41.230 2.275 1.105 0.764 0.947 0.842 CB 1.650 20 residues pruned to eliminate duplicates Z: 19 40.244 2.222 0.895 0.878 1.000 0.833 CB 1.634 19 residues pruned to eliminate duplicates Z: 22 35.678 2.129 1.180 0.712 0.952 0.810 CB 1.454 22 residues pruned to eliminate duplicates Z: 53 60.253 2.212 1.217 0.677 0.923 0.712 CB 1.569 53 residues pruned to eliminate duplicates Z: 20 46.103 2.285 1.241 0.783 1.000 0.842 CB 1.610 20 residues pruned to eliminate duplicates Z: 19 42.130 2.208 1.053 0.865 1.000 0.722 CB 1.605 19 residues pruned to eliminate duplicates Z: 22 32.727 2.108 1.034 0.704 0.952 0.619 CB 1.453 22 residues pruned to eliminate duplicates Z: 24 31.962 2.053 1.215 0.645 0.913 0.652 CB 1.401 24 residues pruned to eliminate duplicates Z: 22 33.027 2.084 1.040 0.699 0.952 0.667 CA 1.484 22 residues pruned to eliminate duplicates Z: 21 43.266 2.210 1.192 0.740 1.000 0.700 CA 1.611 21 residues pruned to eliminate duplicates Z: 20 39.625 2.144 1.105 0.847 0.947 0.684 CB 1.578 20 residues pruned to eliminate duplicates Z: 21 46.000 2.217 1.377 0.751 1.000 0.600 CB 1.561 21 residues pruned to eliminate duplicates Z: 20 44.952 2.127 1.172 0.886 1.000 0.842 CB 1.610 20 residues pruned to eliminate duplicates Z: 23 37.236 2.096 1.226 0.674 0.955 0.591 CB 1.519 23 residues pruned to eliminate duplicates Z: 23 32.764 2.059 1.118 0.664 0.955 0.545 CB 1.442 23 residues pruned to eliminate duplicates Z: 22 35.676 2.105 1.224 0.699 0.952 0.476 CB 1.456 22 residues pruned to eliminate duplicates Z: 40 42.901 2.095 1.006 0.691 0.923 0.718 CB 1.487 40 residues pruned to eliminate duplicates Z: 8 2.743 1.207 0.805 0.353 0.714 0.429 CB 0.781 8 residues pruned to eliminate duplicates Z: 13 3.560 1.311 0.495 0.250 0.833 0.500 CB 0.839 8 residues pruned to eliminate duplicates 346 residues left after pruning, divided into chains as follows: A: 7 B: 174 C: 9 D: 100 E: 44 F: 12 CC for partial structure against native data = 44.03 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.798, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.805, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.803, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.803, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.800, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.799, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.795, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1862 peaks > 0.5 sigma used to seed fragment search Space for about 634 unique residues taking solvent into account 447 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 33.549 2.274 1.003 0.903 0.867 0.867 CA 1.565 B: 18 35.715 2.204 0.939 0.882 1.000 0.882 CA 1.468 16 residues pruned to eliminate duplicates C: 16 36.709 2.268 0.929 0.927 0.933 0.933 CA 1.627 18 residues pruned to eliminate duplicates D: 15 36.306 2.346 0.800 0.927 1.000 0.857 CA 1.610 E: 16 42.260 2.325 1.220 0.863 0.933 0.800 CA 1.662 15 residues pruned to eliminate duplicates F: 20 38.266 2.090 0.910 0.917 0.947 0.632 CA 1.639 G: 18 32.905 2.280 0.690 0.875 1.000 0.941 CA 1.506 H: 73 67.876 2.295 1.005 0.575 0.931 0.708 CA 1.738 34 residues pruned to eliminate duplicates I: 74 66.533 2.315 0.966 0.568 0.918 0.658 CB 1.746 49 residues pruned to eliminate duplicates J: 15 39.113 2.360 1.208 0.899 0.929 0.643 CA 1.544 15 residues pruned to eliminate duplicates K: 13 23.399 2.171 0.399 0.919 1.000 0.917 CA 1.567 L: 18 40.201 2.130 1.322 0.825 1.000 0.706 CA 1.488 20 residues pruned to eliminate duplicates M: 13 28.576 2.194 0.739 0.918 1.000 0.917 CB 1.525 13 residues pruned to eliminate duplicates N: 18 35.276 2.163 1.059 0.812 0.941 0.647 CB 1.556 18 residues pruned to eliminate duplicates O: 19 39.868 2.246 1.088 0.862 1.000 0.611 CB 1.471 19 residues pruned to eliminate duplicates P: 12 22.698 2.065 0.535 0.850 1.000 0.636 CB 1.600 Q: 145 85.519 2.289 0.938 0.549 0.924 0.604 CB 1.658 83 residues pruned to eliminate duplicates R: 19 29.938 2.109 0.544 0.901 1.000 0.833 CA 1.547 19 residues pruned to eliminate duplicates S: 60 31.984 2.126 0.631 0.454 0.881 0.542 CB 1.428 60 residues pruned to eliminate duplicates T: 18 36.822 2.172 0.901 0.883 1.000 0.588 CB 1.564 18 residues pruned to eliminate duplicates U: 19 31.436 2.233 0.855 0.838 0.944 0.833 CB 1.415 19 residues pruned to eliminate duplicates V: 19 40.639 2.253 1.153 0.859 1.000 0.556 CB 1.453 19 residues pruned to eliminate duplicates W: 19 39.078 2.167 1.011 0.882 1.000 0.778 CB 1.530 X: 72 52.877 2.245 0.871 0.516 0.930 0.606 CB 1.582 72 residues pruned to eliminate duplicates Y: 18 41.550 2.228 0.851 0.928 1.000 0.765 CA 1.711 19 residues pruned to eliminate duplicates Z: 15 40.636 2.327 1.124 0.872 1.000 0.714 CA 1.601 15 residues pruned to eliminate duplicates Z: 49 52.019 2.328 0.858 0.529 0.958 0.708 CA 1.759 49 residues pruned to eliminate duplicates Z: 13 24.494 2.030 0.667 0.879 1.000 0.750 N 1.516 12 residues pruned to eliminate duplicates Z: 16 39.080 2.292 1.079 0.887 1.000 0.733 CA 1.527 16 residues pruned to eliminate duplicates Z: 18 40.326 2.188 0.962 0.886 1.000 0.882 CA 1.643 19 residues pruned to eliminate duplicates Z: 19 31.542 2.081 0.664 0.888 1.000 0.889 CB 1.546 Z: 143 83.793 2.279 0.933 0.536 0.930 0.662 CB 1.658 143 residues pruned to eliminate duplicates Z: 16 31.325 2.242 1.005 0.848 0.867 0.533 CA 1.541 16 residues pruned to eliminate duplicates Z: 20 36.681 2.103 0.919 0.873 1.000 0.947 CB 1.518 19 residues pruned to eliminate duplicates Z: 13 20.338 2.130 0.229 0.918 1.000 0.750 CB 1.581 13 residues pruned to eliminate duplicates Z: 19 41.137 2.152 1.117 0.902 0.944 0.722 CB 1.608 20 residues pruned to eliminate duplicates Z: 18 30.359 2.293 0.521 0.886 1.000 0.824 CA 1.524 18 residues pruned to eliminate duplicates Z: 52 56.033 2.263 0.952 0.552 0.941 0.706 CB 1.793 18 residues pruned to eliminate duplicates Z: 17 36.629 2.245 1.149 0.894 0.875 0.812 CA 1.556 17 residues pruned to eliminate duplicates Z: 27 43.220 2.297 1.136 0.715 0.885 0.692 CA 1.608 16 residues pruned to eliminate duplicates Z: 16 35.618 2.300 1.067 0.862 0.933 0.533 CA 1.521 16 residues pruned to eliminate duplicates Z: 16 38.101 2.306 1.101 0.867 1.000 0.867 CA 1.486 16 residues pruned to eliminate duplicates Z: 54 38.714 2.193 0.921 0.488 0.887 0.585 CB 1.441 55 residues pruned to eliminate duplicates Z: 19 38.398 2.078 0.937 0.930 1.000 0.889 CB 1.572 19 residues pruned to eliminate duplicates Z: 16 39.833 2.324 1.077 0.897 0.933 0.733 CA 1.634 16 residues pruned to eliminate duplicates Z: 17 25.562 2.279 0.281 0.925 0.938 0.875 CA 1.639 17 residues pruned to eliminate duplicates Z: 12 19.221 1.967 0.759 0.663 0.909 0.818 CA 1.584 13 residues pruned to eliminate duplicates Z: 16 43.941 2.250 1.206 0.889 1.000 0.533 CA 1.646 16 residues pruned to eliminate duplicates Z: 11 5.038 1.837 0.326 0.357 0.700 0.600 CB 1.091 Z: 34 28.779 2.208 0.782 0.479 0.879 0.606 CB 1.479 34 residues pruned to eliminate duplicates Z: 17 38.781 2.194 1.166 0.882 1.000 0.750 CA 1.476 17 residues pruned to eliminate duplicates Z: 19 31.033 2.069 0.762 0.844 1.000 0.833 CB 1.492 19 residues pruned to eliminate duplicates Z: 19 36.508 2.236 1.124 0.823 1.000 0.667 CB 1.369 19 residues pruned to eliminate duplicates Z: 19 38.961 2.153 1.075 0.903 1.000 0.833 CB 1.465 19 residues pruned to eliminate duplicates Z: 15 22.072 1.960 0.915 0.552 0.857 0.643 N 1.743 16 residues pruned to eliminate duplicates Z: 59 52.813 2.176 0.913 0.553 0.966 0.603 CB 1.638 60 residues pruned to eliminate duplicates Z: 30 27.486 2.066 0.679 0.552 0.897 0.621 CB 1.560 19 residues pruned to eliminate duplicates Z: 12 26.211 2.197 0.647 0.879 1.000 0.818 CA 1.584 12 residues pruned to eliminate duplicates Z: 48 63.822 2.365 1.088 0.592 0.979 0.766 CA 1.763 48 residues pruned to eliminate duplicates Z: 19 31.294 2.085 0.849 0.839 0.944 0.778 CB 1.513 19 residues pruned to eliminate duplicates Z: 105 67.382 2.250 0.912 0.502 0.913 0.615 CB 1.678 105 residues pruned to eliminate duplicates Z: 19 30.362 2.063 0.699 0.867 1.000 0.667 CB 1.493 19 residues pruned to eliminate duplicates Z: 26 47.865 2.313 1.181 0.733 0.880 0.680 CA 1.750 26 residues pruned to eliminate duplicates Z: 15 43.702 2.375 1.210 0.917 0.929 0.500 CA 1.691 15 residues pruned to eliminate duplicates Z: 16 33.269 2.293 1.265 0.843 0.867 0.333 CB 1.421 16 residues pruned to eliminate duplicates Z: 18 46.807 2.316 1.205 0.875 1.000 1.000 CB 1.617 18 residues pruned to eliminate duplicates Z: 16 29.969 2.229 1.023 0.920 0.867 0.867 CA 1.395 16 residues pruned to eliminate duplicates Z: 19 42.924 2.174 1.027 0.907 1.000 0.778 CB 1.632 19 residues pruned to eliminate duplicates Z: 17 26.464 2.256 0.269 0.934 1.000 0.938 CA 1.611 17 residues pruned to eliminate duplicates Z: 13 23.366 2.199 0.422 0.911 1.000 1.000 CA 1.529 13 residues pruned to eliminate duplicates Z: 58 57.214 2.206 0.997 0.553 0.982 0.667 CA 1.663 50 residues pruned to eliminate duplicates Z: 19 36.256 2.061 0.989 0.889 1.000 0.722 CB 1.500 19 residues pruned to eliminate duplicates Z: 13 20.728 2.030 0.504 0.879 1.000 0.833 CA 1.422 13 residues pruned to eliminate duplicates Z: 19 39.712 2.166 0.795 0.914 1.000 0.944 CA 1.702 19 residues pruned to eliminate duplicates Z: 107 78.146 2.294 0.935 0.552 0.953 0.642 CB 1.705 107 residues pruned to eliminate duplicates Z: 81 67.114 2.256 0.992 0.583 0.925 0.613 CB 1.667 82 residues pruned to eliminate duplicates Z: 88 56.115 2.156 0.807 0.509 0.920 0.621 CB 1.664 88 residues pruned to eliminate duplicates Z: 15 41.633 2.378 1.098 0.906 0.929 0.786 CA 1.709 15 residues pruned to eliminate duplicates Z: 53 56.015 2.259 1.011 0.549 0.942 0.692 CA 1.730 53 residues pruned to eliminate duplicates Z: 12 25.409 2.145 0.711 0.921 1.000 0.818 CA 1.469 12 residues pruned to eliminate duplicates Z: 50 60.596 2.307 1.060 0.571 0.980 0.714 CA 1.736 50 residues pruned to eliminate duplicates Z: 19 34.670 2.160 0.805 0.883 1.000 0.889 CB 1.515 19 residues pruned to eliminate duplicates Z: 19 13.691 1.836 0.671 0.532 0.889 0.667 CB 1.147 Z: 18 41.273 2.283 1.138 0.870 1.000 0.824 CA 1.497 18 residues pruned to eliminate duplicates Z: 57 41.288 2.157 0.809 0.495 0.929 0.661 CB 1.531 57 residues pruned to eliminate duplicates Z: 12 28.627 2.161 0.879 0.899 1.000 0.818 CA 1.519 12 residues pruned to eliminate duplicates Z: 79 69.862 2.254 1.053 0.586 0.923 0.705 CB 1.706 79 residues pruned to eliminate duplicates Z: 18 24.283 2.180 0.432 0.653 0.941 0.647 CA 1.739 18 residues pruned to eliminate duplicates Z: 6 5.419 1.796 0.907 0.300 0.800 0.400 CB 1.105 Z: 13 21.333 1.974 0.714 0.872 1.000 0.667 CA 1.327 13 residues pruned to eliminate duplicates Z: 26 19.888 2.076 0.791 0.364 0.880 0.600 CB 1.407 26 residues pruned to eliminate duplicates Z: 17 14.024 2.072 0.643 0.361 0.875 0.500 CB 1.366 17 residues pruned to eliminate duplicates Z: 16 43.063 2.378 1.254 0.877 0.933 0.400 CA 1.614 16 residues pruned to eliminate duplicates Z: 12 23.009 2.086 0.711 0.861 1.000 0.909 CA 1.428 12 residues pruned to eliminate duplicates Z: 15 45.144 2.381 1.280 0.882 1.000 0.786 CA 1.608 15 residues pruned to eliminate duplicates Z: 6 6.446 1.819 0.636 0.631 0.800 0.600 CB 1.071 Z: 57 51.450 2.175 1.008 0.562 0.911 0.607 CB 1.627 57 residues pruned to eliminate duplicates Z: 27 24.753 2.127 0.656 0.417 0.962 0.692 CB 1.564 27 residues pruned to eliminate duplicates Z: 19 41.740 2.175 0.968 0.891 1.000 0.889 CB 1.652 19 residues pruned to eliminate duplicates Z: 75 43.328 2.154 0.816 0.486 0.892 0.649 CB 1.465 75 residues pruned to eliminate duplicates Z: 21 25.294 1.981 0.514 0.867 0.900 0.850 CA 1.533 21 residues pruned to eliminate duplicates Z: 19 37.985 2.222 1.019 0.888 1.000 0.889 CB 1.438 19 residues pruned to eliminate duplicates Z: 147 82.138 2.258 0.948 0.540 0.918 0.644 CB 1.619 147 residues pruned to eliminate duplicates Z: 18 41.552 2.213 1.222 0.868 1.000 0.765 CB 1.499 18 residues pruned to eliminate duplicates Z: 18 31.260 2.169 0.568 0.923 1.000 0.765 CA 1.566 18 residues pruned to eliminate duplicates Z: 51 55.335 2.278 0.993 0.561 0.960 0.640 CB 1.692 51 residues pruned to eliminate duplicates Z: 11 36.227 2.165 1.043 0.935 1.000 0.700 CB 1.804 11 residues pruned to eliminate duplicates Z: 62 50.104 2.197 0.919 0.517 0.918 0.607 CB 1.629 62 residues pruned to eliminate duplicates Z: 7 7.129 1.664 0.529 0.629 1.000 0.500 CA 1.013 7 residues pruned to eliminate duplicates Z: 15 41.961 2.352 1.308 0.878 1.000 0.786 CA 1.500 15 residues pruned to eliminate duplicates Z: 50 31.238 2.032 0.776 0.420 0.898 0.571 CB 1.496 69 residues pruned to eliminate duplicates Z: 18 40.883 2.187 0.943 0.917 1.000 0.706 CB 1.646 18 residues pruned to eliminate duplicates Z: 13 28.751 2.205 0.779 0.929 1.000 0.833 CB 1.481 13 residues pruned to eliminate duplicates Z: 13 27.319 2.166 0.915 0.936 1.000 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 7 11.156 1.895 0.846 0.650 1.000 0.833 CB 1.132 Z: 19 33.868 2.090 0.931 0.871 1.000 0.778 CB 1.443 19 residues pruned to eliminate duplicates Z: 19 26.706 2.054 0.723 0.896 0.889 0.778 CB 1.434 19 residues pruned to eliminate duplicates Z: 13 23.825 2.157 0.487 0.890 1.000 0.667 CB 1.542 13 residues pruned to eliminate duplicates Z: 10 13.614 1.686 0.559 0.719 1.000 0.667 CA 1.416 Z: 13 28.569 2.172 0.709 0.911 1.000 0.750 CA 1.575 13 residues pruned to eliminate duplicates Z: 16 36.919 2.312 1.065 0.874 0.933 0.867 CA 1.557 16 residues pruned to eliminate duplicates Z: 15 22.362 2.104 0.786 0.848 0.857 0.500 CA 1.376 15 residues pruned to eliminate duplicates Z: 163 81.563 2.240 0.897 0.518 0.907 0.623 CB 1.632 116 residues pruned to eliminate duplicates Z: 57 34.417 2.176 0.830 0.455 0.839 0.554 CB 1.440 57 residues pruned to eliminate duplicates Z: 32 32.425 2.128 0.776 0.560 0.935 0.710 CB 1.555 32 residues pruned to eliminate duplicates Z: 78 57.758 2.204 0.892 0.549 0.909 0.662 CB 1.655 78 residues pruned to eliminate duplicates Z: 19 40.063 2.149 1.043 0.897 1.000 0.944 CA 1.540 Z: 58 32.831 2.148 0.708 0.402 0.860 0.667 CB 1.529 76 residues pruned to eliminate duplicates Z: 79 60.850 2.184 0.915 0.544 0.923 0.577 CB 1.710 73 residues pruned to eliminate duplicates Z: 17 15.516 1.890 0.782 0.379 0.875 0.562 CA 1.497 17 residues pruned to eliminate duplicates Z: 12 19.935 1.959 0.494 0.904 1.000 0.818 CA 1.463 12 residues pruned to eliminate duplicates Z: 14 23.350 1.944 0.939 0.835 0.923 0.692 CA 1.394 14 residues pruned to eliminate duplicates Z: 50 55.719 2.295 1.070 0.541 0.939 0.653 CA 1.714 50 residues pruned to eliminate duplicates Z: 100 67.296 2.260 0.941 0.515 0.919 0.657 CA 1.652 100 residues pruned to eliminate duplicates Z: 100 72.101 2.242 0.966 0.555 0.949 0.576 CB 1.642 100 residues pruned to eliminate duplicates Z: 17 24.490 2.139 0.338 0.906 1.000 0.875 CB 1.521 17 residues pruned to eliminate duplicates Z: 19 41.117 2.197 1.211 0.899 1.000 0.889 CA 1.426 19 residues pruned to eliminate duplicates Z: 19 41.604 2.157 1.113 0.895 1.000 0.556 CB 1.542 19 residues pruned to eliminate duplicates Z: 34 32.169 2.101 0.977 0.596 0.848 0.606 CB 1.449 34 residues pruned to eliminate duplicates Z: 16 43.562 2.271 1.400 0.869 0.933 0.600 CA 1.615 16 residues pruned to eliminate duplicates Z: 11 13.646 1.971 0.654 0.547 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 6 6.167 1.738 0.556 0.618 1.000 0.800 CA 0.912 5 residues pruned to eliminate duplicates Z: 13 27.184 2.168 1.075 0.914 1.000 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 16 44.967 2.367 1.183 0.896 1.000 0.867 CA 1.609 16 residues pruned to eliminate duplicates Z: 51 62.445 2.294 1.122 0.565 0.980 0.660 CA 1.738 51 residues pruned to eliminate duplicates Z: 19 44.317 2.181 1.128 0.880 1.000 0.833 CA 1.631 19 residues pruned to eliminate duplicates Z: 75 64.645 2.244 1.080 0.547 0.932 0.622 CB 1.650 75 residues pruned to eliminate duplicates Z: 46 59.374 2.334 0.990 0.603 1.000 0.600 CA 1.727 46 residues pruned to eliminate duplicates Z: 57 58.262 2.231 0.954 0.562 0.982 0.679 CB 1.711 58 residues pruned to eliminate duplicates Z: 9 14.363 1.966 0.866 0.721 1.000 0.875 CB 1.134 9 residues pruned to eliminate duplicates Z: 17 31.106 2.155 0.727 0.913 1.000 0.938 CB 1.479 17 residues pruned to eliminate duplicates Z: 52 46.145 2.243 0.864 0.513 0.902 0.627 CA 1.691 52 residues pruned to eliminate duplicates Z: 8 6.277 1.647 0.506 0.441 0.857 0.714 CB 1.186 Z: 18 36.517 2.239 0.969 0.870 1.000 0.412 CB 1.466 18 residues pruned to eliminate duplicates Z: 64 50.469 2.242 0.806 0.566 0.937 0.651 CB 1.573 64 residues pruned to eliminate duplicates Z: 19 32.777 2.134 0.632 0.878 1.000 0.889 CA 1.610 19 residues pruned to eliminate duplicates Z: 18 26.563 2.152 0.338 0.942 1.000 1.000 CA 1.552 18 residues pruned to eliminate duplicates Z: 16 23.784 2.164 0.451 0.896 1.000 0.933 CA 1.401 16 residues pruned to eliminate duplicates Z: 83 48.917 2.182 0.773 0.499 0.915 0.610 CB 1.529 83 residues pruned to eliminate duplicates Z: 108 59.667 2.242 0.866 0.488 0.879 0.626 CB 1.589 108 residues pruned to eliminate duplicates Z: 21 13.425 1.852 0.830 0.415 0.750 0.550 CB 1.291 21 residues pruned to eliminate duplicates Z: 49 65.344 2.348 1.125 0.574 1.000 0.604 CA 1.760 49 residues pruned to eliminate duplicates Z: 55 41.711 2.179 0.947 0.506 0.926 0.556 CB 1.436 55 residues pruned to eliminate duplicates Z: 19 36.074 2.081 1.027 0.908 1.000 0.944 CB 1.431 19 residues pruned to eliminate duplicates Z: 17 36.495 2.224 0.752 0.921 1.000 0.812 CB 1.647 17 residues pruned to eliminate duplicates Z: 17 41.078 2.221 0.914 0.944 1.000 0.688 CA 1.673 17 residues pruned to eliminate duplicates Z: 114 70.869 2.297 0.860 0.536 0.894 0.646 CB 1.685 114 residues pruned to eliminate duplicates Z: 10 12.690 1.811 0.638 0.738 0.889 0.444 N 1.296 10 residues pruned to eliminate duplicates Z: 102 48.349 2.130 0.723 0.495 0.901 0.584 CB 1.462 102 residues pruned to eliminate duplicates Z: 6 5.196 1.797 0.406 0.555 0.600 0.400 N 1.454 6 residues pruned to eliminate duplicates Z: 15 38.233 2.252 0.995 0.902 1.000 0.643 CA 1.622 15 residues pruned to eliminate duplicates Z: 17 42.460 2.372 0.896 0.927 1.000 0.500 CA 1.654 17 residues pruned to eliminate duplicates Z: 13 29.565 2.143 1.129 0.935 0.917 0.750 CB 1.422 13 residues pruned to eliminate duplicates Z: 19 31.342 2.147 0.612 0.866 1.000 0.778 CA 1.562 19 residues pruned to eliminate duplicates Z: 18 33.974 2.123 1.075 0.920 0.941 0.765 CB 1.399 18 residues pruned to eliminate duplicates Z: 57 54.109 2.211 0.884 0.578 0.964 0.714 CA 1.669 57 residues pruned to eliminate duplicates Z: 52 55.826 2.255 0.987 0.545 0.980 0.627 CA 1.703 52 residues pruned to eliminate duplicates Z: 6 6.574 1.613 0.656 0.570 0.800 0.600 CA 1.286 Z: 9 15.944 1.695 1.098 0.679 1.000 0.750 O 1.345 Z: 145 87.465 2.280 0.982 0.546 0.944 0.618 CB 1.633 145 residues pruned to eliminate duplicates Z: 19 33.496 2.057 0.713 0.892 1.000 0.889 CB 1.610 19 residues pruned to eliminate duplicates Z: 12 10.844 1.906 0.367 0.456 0.818 0.545 CB 1.604 12 residues pruned to eliminate duplicates Z: 93 78.943 2.331 0.981 0.589 0.967 0.685 CA 1.692 93 residues pruned to eliminate duplicates Z: 13 8.673 1.632 1.179 0.339 0.667 0.417 CB 1.259 13 residues pruned to eliminate duplicates Z: 19 33.106 2.145 0.688 0.874 1.000 0.944 CA 1.569 19 residues pruned to eliminate duplicates Z: 19 31.850 2.049 0.927 0.886 1.000 0.778 CB 1.372 19 residues pruned to eliminate duplicates Z: 7 5.198 1.936 0.430 0.605 0.667 0.500 CB 1.041 Z: 18 42.362 2.220 1.061 0.941 0.941 0.706 CB 1.656 18 residues pruned to eliminate duplicates Z: 86 67.550 2.190 1.008 0.579 0.953 0.647 CB 1.620 86 residues pruned to eliminate duplicates Z: 56 35.335 2.118 0.760 0.439 0.909 0.564 CB 1.497 56 residues pruned to eliminate duplicates Z: 6 7.659 1.582 0.533 0.725 1.000 0.800 CB 1.153 6 residues pruned to eliminate duplicates Z: 17 41.554 2.185 1.302 0.882 1.000 0.875 CA 1.494 17 residues pruned to eliminate duplicates Z: 9 7.620 1.627 0.706 0.524 0.875 0.500 CA 1.083 Z: 39 46.207 2.235 0.814 0.616 0.947 0.579 CB 1.749 39 residues pruned to eliminate duplicates Z: 14 21.811 2.134 1.094 0.493 0.923 0.385 CB 1.476 14 residues pruned to eliminate duplicates Z: 142 78.921 2.252 0.859 0.522 0.936 0.624 CB 1.660 142 residues pruned to eliminate duplicates Z: 13 34.326 2.182 1.101 0.902 1.000 0.583 CB 1.541 13 residues pruned to eliminate duplicates Z: 9 12.209 2.026 0.682 0.729 0.750 0.750 CB 1.374 9 residues pruned to eliminate duplicates Z: 57 50.174 2.201 0.894 0.539 0.911 0.643 CB 1.700 57 residues pruned to eliminate duplicates Z: 16 40.228 2.256 1.171 0.887 1.000 0.867 CA 1.529 16 residues pruned to eliminate duplicates Z: 8 13.444 1.870 0.821 0.600 1.000 0.571 CA 1.356 Z: 15 54.377 2.401 1.380 0.923 1.000 0.786 CA 1.788 15 residues pruned to eliminate duplicates Z: 21 31.146 2.138 0.956 0.681 0.900 0.800 CB 1.567 21 residues pruned to eliminate duplicates Z: 12 24.823 2.276 0.880 0.683 0.909 0.727 CA 1.627 12 residues pruned to eliminate duplicates Z: 85 46.223 2.199 0.770 0.486 0.881 0.667 CB 1.491 85 residues pruned to eliminate duplicates Z: 14 33.711 2.480 0.989 0.871 0.846 0.692 CA 1.634 14 residues pruned to eliminate duplicates Z: 18 31.018 2.270 0.683 0.932 1.000 0.941 CA 1.375 18 residues pruned to eliminate duplicates Z: 76 78.525 2.312 1.060 0.626 0.960 0.680 CB 1.760 76 residues pruned to eliminate duplicates Z: 8 19.752 2.127 0.791 0.724 1.000 1.000 CA 1.601 8 residues pruned to eliminate duplicates Z: 10 11.682 1.562 0.592 0.848 1.000 0.778 CB 1.162 7 residues pruned to eliminate duplicates Z: 16 12.763 1.735 0.673 0.575 0.867 0.667 CB 1.218 16 residues pruned to eliminate duplicates Z: 83 66.224 2.178 0.982 0.571 0.939 0.695 CA 1.684 83 residues pruned to eliminate duplicates Z: 17 26.059 2.129 1.036 0.891 0.812 0.312 CB 1.330 18 residues pruned to eliminate duplicates Z: 21 35.363 2.160 0.967 0.793 0.950 0.650 CB 1.515 19 residues pruned to eliminate duplicates Z: 135 81.818 2.291 0.971 0.531 0.896 0.664 CB 1.696 135 residues pruned to eliminate duplicates Z: 14 17.395 1.883 0.323 0.817 1.000 0.769 CA 1.470 14 residues pruned to eliminate duplicates Z: 19 39.093 2.044 1.119 0.925 1.000 0.944 CB 1.493 20 residues pruned to eliminate duplicates Z: 6 6.570 1.619 0.883 0.682 0.800 0.800 CB 1.019 Z: 80 55.564 2.160 0.998 0.473 0.911 0.570 CB 1.633 80 residues pruned to eliminate duplicates Z: 19 40.147 2.142 1.215 0.919 0.889 0.333 CB 1.581 19 residues pruned to eliminate duplicates Z: 20 29.470 2.004 0.763 0.676 1.000 0.684 CB 1.626 22 residues pruned to eliminate duplicates Z: 16 14.759 2.032 0.469 0.360 1.000 0.400 CB 1.485 16 residues pruned to eliminate duplicates Z: 6 5.106 1.833 -0.143 0.649 1.000 0.800 CB 1.264 Z: 7 4.141 1.481 0.160 0.599 0.833 0.667 C 1.075 Z: 8 7.123 1.628 0.843 0.344 0.857 0.571 N 1.240 Z: 21 30.281 2.131 0.819 0.785 0.950 0.550 CB 1.430 21 residues pruned to eliminate duplicates Z: 16 10.991 1.589 0.453 0.578 1.000 0.667 CB 1.139 16 residues pruned to eliminate duplicates Z: 29 47.273 2.285 1.167 0.710 0.929 0.786 CA 1.605 29 residues pruned to eliminate duplicates Z: 38 33.982 2.176 0.944 0.533 0.892 0.622 CB 1.434 38 residues pruned to eliminate duplicates Z: 106 60.548 2.237 0.837 0.492 0.895 0.600 CB 1.619 106 residues pruned to eliminate duplicates Z: 19 29.859 2.009 0.683 0.909 1.000 0.889 CB 1.477 19 residues pruned to eliminate duplicates Z: 8 6.389 1.623 0.407 0.479 1.000 0.857 O 1.080 8 residues pruned to eliminate duplicates Z: 59 55.016 2.174 0.976 0.567 0.948 0.759 CB 1.662 59 residues pruned to eliminate duplicates Z: 11 7.825 1.788 0.505 0.407 0.900 0.500 C 1.127 Z: 18 46.523 2.224 1.167 0.914 1.000 0.765 CB 1.656 18 residues pruned to eliminate duplicates Z: 9 4.072 1.853 -0.043 0.508 0.750 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 8 4.955 1.910 0.073 0.481 1.000 0.571 CB 0.932 Z: 20 26.309 2.073 0.581 0.857 0.895 0.579 CA 1.516 20 residues pruned to eliminate duplicates Z: 12 8.727 1.967 0.554 0.437 0.818 0.455 CB 1.123 11 residues pruned to eliminate duplicates Z: 107 66.730 2.251 0.925 0.497 0.915 0.547 CB 1.639 107 residues pruned to eliminate duplicates Z: 45 55.066 2.233 1.060 0.599 0.932 0.659 CB 1.762 45 residues pruned to eliminate duplicates Z: 12 10.502 1.712 0.618 0.561 0.818 0.545 CA 1.318 10 residues pruned to eliminate duplicates Z: 6 7.342 2.082 0.288 0.521 0.800 0.600 N 1.499 6 residues pruned to eliminate duplicates Z: 17 22.607 2.146 0.406 0.897 0.938 0.875 CA 1.430 17 residues pruned to eliminate duplicates Z: 8 6.308 1.650 0.595 0.575 0.857 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 83 46.232 2.181 0.721 0.486 0.927 0.561 CB 1.489 83 residues pruned to eliminate duplicates Z: 40 53.614 2.214 1.197 0.582 0.974 0.513 CB 1.674 40 residues pruned to eliminate duplicates Z: 17 8.853 1.718 0.483 0.321 0.875 0.500 CB 1.209 Z: 8 10.629 1.912 0.338 0.723 0.857 0.857 CB 1.497 Z: 89 70.154 2.190 0.992 0.607 0.932 0.659 CB 1.662 89 residues pruned to eliminate duplicates Z: 12 7.829 1.414 0.416 0.866 0.909 0.909 CB 0.950 11 residues pruned to eliminate duplicates Z: 32 15.885 1.790 0.577 0.434 0.903 0.581 CB 1.198 32 residues pruned to eliminate duplicates Z: 19 26.052 2.093 0.570 0.592 1.000 0.722 CB 1.712 19 residues pruned to eliminate duplicates Z: 78 47.427 2.172 0.862 0.493 0.896 0.662 CB 1.502 77 residues pruned to eliminate duplicates Z: 8 11.247 1.820 0.833 0.741 1.000 0.714 CB 1.027 Z: 9 4.159 1.821 0.286 0.552 0.750 0.625 CB 0.796 Z: 17 27.976 2.160 1.071 0.765 0.875 0.500 CA 1.413 17 residues pruned to eliminate duplicates Z: 13 25.294 2.104 1.224 0.553 0.917 0.833 CA 1.617 13 residues pruned to eliminate duplicates Z: 38 22.670 2.000 0.464 0.464 0.892 0.486 CB 1.481 38 residues pruned to eliminate duplicates Z: 37 56.307 2.285 1.193 0.650 0.944 0.667 CA 1.724 37 residues pruned to eliminate duplicates Z: 38 52.753 2.249 1.091 0.631 0.919 0.622 CA 1.774 38 residues pruned to eliminate duplicates Z: 20 28.276 2.046 0.709 0.709 0.947 0.737 CA 1.619 20 residues pruned to eliminate duplicates Z: 19 6.006 1.776 0.380 0.113 0.778 0.333 CB 1.212 19 residues pruned to eliminate duplicates Z: 22 26.662 2.100 0.821 0.723 0.857 0.524 CB 1.451 22 residues pruned to eliminate duplicates Z: 19 16.078 1.880 0.453 0.587 0.889 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 32 29.602 2.160 0.744 0.434 0.935 0.645 CB 1.615 32 residues pruned to eliminate duplicates Z: 79 67.503 2.244 0.992 0.598 0.936 0.654 CB 1.664 79 residues pruned to eliminate duplicates Z: 8 3.825 1.471 0.397 0.648 0.571 0.143 CB 1.073 8 residues pruned to eliminate duplicates Z: 104 74.647 2.221 1.040 0.516 0.942 0.583 CB 1.697 113 residues pruned to eliminate duplicates Z: 8 13.481 1.869 0.582 0.749 0.857 0.857 O 1.611 8 residues pruned to eliminate duplicates Z: 22 19.629 2.052 0.803 0.397 0.810 0.571 CB 1.594 22 residues pruned to eliminate duplicates 8 1.704 1.842 -0.319 0.366 0.714 0.571 N 0.830 ? Z: 17 30.788 2.123 0.950 0.881 1.000 0.750 CB 1.346 17 residues pruned to eliminate duplicates Z: 20 32.065 1.997 0.866 0.859 1.000 0.737 CB 1.452 20 residues pruned to eliminate duplicates Z: 13 27.417 2.037 0.830 0.902 1.000 0.833 CA 1.514 13 residues pruned to eliminate duplicates Z: 35 23.599 1.977 0.575 0.532 0.824 0.588 CB 1.530 35 residues pruned to eliminate duplicates Z: 20 32.477 2.045 0.899 0.838 0.947 0.684 CA 1.513 20 residues pruned to eliminate duplicates Z: 13 31.724 2.206 1.061 0.923 1.000 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 19 30.514 2.137 0.609 0.857 1.000 0.778 CB 1.542 19 residues pruned to eliminate duplicates Z: 29 31.088 2.100 0.848 0.555 0.893 0.607 CB 1.606 29 residues pruned to eliminate duplicates Z: 77 70.392 2.283 0.985 0.606 0.947 0.711 CB 1.700 77 residues pruned to eliminate duplicates Z: 15 10.758 1.723 0.694 0.496 0.929 0.714 CB 1.065 14 residues pruned to eliminate duplicates Z: 58 33.673 2.139 0.787 0.432 0.895 0.579 CB 1.400 58 residues pruned to eliminate duplicates Z: 55 46.442 2.207 0.806 0.524 0.944 0.574 CB 1.640 55 residues pruned to eliminate duplicates Z: 18 38.933 2.140 1.106 0.917 1.000 0.529 CB 1.479 18 residues pruned to eliminate duplicates Z: 61 65.844 2.279 1.140 0.578 0.967 0.717 CA 1.673 61 residues pruned to eliminate duplicates Z: 52 49.968 2.214 0.843 0.531 0.980 0.627 CB 1.696 52 residues pruned to eliminate duplicates Z: 7 4.525 1.533 0.347 0.708 0.833 0.500 CA 0.889 7 residues pruned to eliminate duplicates Z: 36 41.191 2.313 0.705 0.646 0.971 0.771 CA 1.585 36 residues pruned to eliminate duplicates Z: 12 20.525 1.955 0.790 0.915 1.000 1.000 CB 1.250 12 residues pruned to eliminate duplicates Z: 6 3.404 1.405 0.281 0.411 1.000 0.600 CA 0.928 Z: 9 5.053 1.701 0.429 0.517 0.750 0.750 CB 0.964 Z: 14 35.608 2.361 1.078 0.895 0.846 0.231 CB 1.705 14 residues pruned to eliminate duplicates Z: 55 46.812 2.188 0.910 0.494 0.907 0.500 CB 1.689 55 residues pruned to eliminate duplicates Z: 76 65.776 2.258 1.024 0.579 0.920 0.613 CA 1.675 76 residues pruned to eliminate duplicates Z: 51 54.103 2.240 0.941 0.577 0.960 0.700 CB 1.702 51 residues pruned to eliminate duplicates Z: 6 4.105 1.315 1.369 0.635 1.000 0.600 CA 0.519 6 residues pruned to eliminate duplicates Z: 23 33.748 2.096 0.887 0.737 0.955 0.727 CB 1.541 23 residues pruned to eliminate duplicates Z: 7 9.232 1.505 0.713 0.728 1.000 0.667 CA 1.190 7 residues pruned to eliminate duplicates Z: 75 44.504 2.110 0.943 0.480 0.932 0.568 CB 1.381 75 residues pruned to eliminate duplicates 6 1.423 1.281 0.418 0.434 0.600 0.600 CA 0.625 ? Z: 76 70.199 2.331 1.076 0.586 0.920 0.680 CA 1.676 76 residues pruned to eliminate duplicates Z: 18 15.425 1.819 0.559 0.490 0.882 0.647 CA 1.509 18 residues pruned to eliminate duplicates Z: 65 39.972 2.163 0.761 0.457 0.906 0.625 CB 1.512 65 residues pruned to eliminate duplicates Z: 10 5.850 1.723 0.358 0.377 0.778 0.667 N 1.222 7 1.220 1.461 0.116 0.083 0.667 0.500 N 0.785 ? Z: 85 73.570 2.309 0.920 0.612 0.976 0.762 CA 1.668 91 residues pruned to eliminate duplicates Z: 85 41.384 2.098 0.774 0.441 0.869 0.631 CB 1.483 85 residues pruned to eliminate duplicates Z: 52 48.775 2.230 0.949 0.551 0.922 0.706 CA 1.623 52 residues pruned to eliminate duplicates Z: 14 11.470 1.871 0.719 0.501 0.846 0.615 CB 1.168 14 residues pruned to eliminate duplicates Z: 10 8.688 1.701 0.546 0.520 0.889 0.667 CB 1.215 10 residues pruned to eliminate duplicates Z: 10 9.404 1.679 0.727 0.517 0.889 0.444 CB 1.197 Z: 45 30.719 2.081 0.894 0.422 0.886 0.477 CB 1.438 55 residues pruned to eliminate duplicates Z: 9 15.712 2.282 0.842 0.411 0.875 0.875 CB 1.658 Z: 14 6.076 1.562 0.641 0.389 0.615 0.308 N 1.201 Z: 147 88.209 2.274 1.014 0.538 0.932 0.616 CB 1.649 156 residues pruned to eliminate duplicates Z: 6 5.084 1.794 -0.273 0.816 1.000 0.800 CB 1.324 Z: 84 59.005 2.172 0.904 0.575 0.880 0.602 CB 1.657 85 residues pruned to eliminate duplicates Z: 8 9.958 1.513 0.520 0.882 1.000 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 15 12.312 1.505 0.481 0.693 1.000 0.714 CA 1.238 15 residues pruned to eliminate duplicates Z: 25 21.584 1.984 0.711 0.461 0.917 0.750 CB 1.473 25 residues pruned to eliminate duplicates Z: 50 58.374 2.285 1.069 0.563 0.980 0.776 CA 1.695 50 residues pruned to eliminate duplicates Z: 19 33.010 2.071 0.756 0.915 1.000 0.944 CB 1.511 19 residues pruned to eliminate duplicates Z: 6 7.256 1.676 0.453 0.645 1.000 1.000 CB 1.163 Z: 22 24.321 1.916 0.680 0.673 0.905 0.667 CA 1.554 22 residues pruned to eliminate duplicates Z: 16 27.646 2.113 0.876 0.915 1.000 0.333 CB 1.273 16 residues pruned to eliminate duplicates Z: 99 63.346 2.270 0.871 0.548 0.918 0.714 CB 1.565 100 residues pruned to eliminate duplicates Z: 17 24.271 1.933 0.922 0.707 0.812 0.750 CA 1.665 17 residues pruned to eliminate duplicates 8 1.790 1.788 -0.195 0.323 0.857 0.571 CB 0.666 ? Z: 32 48.081 2.256 1.162 0.683 0.903 0.742 CB 1.658 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.472 1.689 0.623 0.454 1.000 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 84 43.201 2.152 0.760 0.424 0.880 0.602 CB 1.541 84 residues pruned to eliminate duplicates Z: 11 18.976 2.121 1.118 0.577 0.900 0.500 CA 1.378 10 residues pruned to eliminate duplicates Z: 6 2.348 1.643 0.477 0.116 0.800 0.400 CB 0.878 6 residues pruned to eliminate duplicates Z: 136 85.077 2.292 0.975 0.521 0.948 0.630 CB 1.670 136 residues pruned to eliminate duplicates Z: 69 42.247 2.150 0.872 0.441 0.882 0.529 CB 1.533 69 residues pruned to eliminate duplicates Z: 77 43.124 2.148 0.764 0.481 0.908 0.632 CB 1.467 77 residues pruned to eliminate duplicates Z: 42 35.682 2.132 0.934 0.546 0.878 0.634 CB 1.472 42 residues pruned to eliminate duplicates Z: 137 80.131 2.288 0.937 0.512 0.934 0.610 CB 1.640 137 residues pruned to eliminate duplicates Z: 77 44.952 2.186 0.743 0.475 0.934 0.658 CB 1.486 77 residues pruned to eliminate duplicates Z: 29 35.046 2.231 0.939 0.580 0.929 0.500 CB 1.526 29 residues pruned to eliminate duplicates Z: 30 42.293 2.249 1.018 0.622 0.931 0.621 CB 1.657 31 residues pruned to eliminate duplicates Z: 13 24.889 2.213 0.664 0.916 0.917 0.750 CB 1.503 13 residues pruned to eliminate duplicates Z: 58 36.602 2.170 0.957 0.468 0.842 0.596 CB 1.401 58 residues pruned to eliminate duplicates Z: 39 32.730 2.147 1.051 0.492 0.842 0.553 CB 1.444 39 residues pruned to eliminate duplicates Z: 58 37.818 2.174 0.863 0.484 0.842 0.596 CB 1.493 58 residues pruned to eliminate duplicates Z: 161 90.118 2.281 0.963 0.542 0.906 0.681 CB 1.685 161 residues pruned to eliminate duplicates Z: 48 34.296 2.191 0.847 0.464 0.851 0.596 CB 1.506 48 residues pruned to eliminate duplicates Z: 31 27.210 2.178 0.926 0.531 0.833 0.567 CB 1.379 31 residues pruned to eliminate duplicates Z: 48 33.752 2.165 0.900 0.480 0.872 0.617 CB 1.400 48 residues pruned to eliminate duplicates Z: 172 83.710 2.251 0.850 0.519 0.930 0.626 CB 1.623 172 residues pruned to eliminate duplicates Z: 164 87.330 2.246 0.951 0.525 0.926 0.601 CB 1.644 164 residues pruned to eliminate duplicates Z: 77 45.014 2.163 0.813 0.470 0.908 0.566 CB 1.496 77 residues pruned to eliminate duplicates Z: 50 30.957 2.136 0.701 0.402 0.898 0.633 CB 1.503 50 residues pruned to eliminate duplicates Z: 147 87.384 2.281 0.949 0.543 0.945 0.685 CB 1.650 147 residues pruned to eliminate duplicates Z: 50 40.118 2.139 1.051 0.545 0.878 0.653 CB 1.425 50 residues pruned to eliminate duplicates Z: 146 81.797 2.273 0.916 0.533 0.917 0.662 CB 1.645 146 residues pruned to eliminate duplicates Z: 122 68.155 2.249 0.820 0.498 0.909 0.694 CB 1.669 122 residues pruned to eliminate duplicates Z: 101 66.398 2.273 0.983 0.502 0.920 0.690 CB 1.598 101 residues pruned to eliminate duplicates Z: 43 38.288 2.233 0.921 0.500 0.905 0.595 CB 1.522 43 residues pruned to eliminate duplicates Z: 56 37.268 2.152 0.914 0.465 0.891 0.564 CB 1.419 55 residues pruned to eliminate duplicates Z: 7 6.995 1.798 1.041 0.271 0.833 0.500 CA 1.211 7 residues pruned to eliminate duplicates Z: 158 83.693 2.247 0.901 0.529 0.930 0.669 CB 1.635 158 residues pruned to eliminate duplicates Z: 46 36.864 2.239 0.908 0.467 0.844 0.644 CB 1.575 46 residues pruned to eliminate duplicates Z: 79 42.296 2.146 0.810 0.447 0.885 0.603 CB 1.472 79 residues pruned to eliminate duplicates Z: 46 35.401 2.210 0.880 0.459 0.867 0.556 CB 1.527 46 residues pruned to eliminate duplicates Z: 17 13.982 2.146 0.579 0.293 0.875 0.562 CB 1.487 17 residues pruned to eliminate duplicates Z: 60 32.594 2.171 0.729 0.343 0.881 0.542 CB 1.522 60 residues pruned to eliminate duplicates Z: 162 86.393 2.270 0.874 0.531 0.932 0.609 CB 1.665 162 residues pruned to eliminate duplicates Z: 14 7.130 2.011 0.452 0.177 0.769 0.462 CB 1.300 14 residues pruned to eliminate duplicates Z: 103 50.435 2.142 0.779 0.467 0.912 0.569 CB 1.486 103 residues pruned to eliminate duplicates Z: 6 4.203 1.592 0.687 0.204 0.800 0.200 CA 1.242 6 residues pruned to eliminate duplicates Z: 120 79.252 2.260 0.920 0.544 0.950 0.664 CB 1.689 120 residues pruned to eliminate duplicates Z: 45 32.244 2.174 0.732 0.395 0.932 0.614 CB 1.548 45 residues pruned to eliminate duplicates Z: 35 23.092 2.104 0.711 0.368 0.971 0.529 CB 1.305 35 residues pruned to eliminate duplicates Z: 91 76.018 2.335 0.950 0.569 0.978 0.722 CA 1.684 91 residues pruned to eliminate duplicates Z: 143 82.847 2.275 0.959 0.529 0.930 0.648 CB 1.630 143 residues pruned to eliminate duplicates Z: 146 85.097 2.274 0.971 0.527 0.938 0.628 CB 1.637 146 residues pruned to eliminate duplicates Z: 33 19.933 2.075 0.685 0.352 0.875 0.469 CB 1.351 33 residues pruned to eliminate duplicates Z: 137 84.898 2.300 0.949 0.521 0.949 0.662 CB 1.676 137 residues pruned to eliminate duplicates Z: 143 83.334 2.275 0.937 0.512 0.937 0.655 CB 1.675 143 residues pruned to eliminate duplicates Z: 77 43.858 2.158 0.813 0.433 0.921 0.605 CB 1.496 77 residues pruned to eliminate duplicates Z: 36 24.893 2.131 0.561 0.397 0.943 0.686 CB 1.494 36 residues pruned to eliminate duplicates Z: 131 74.461 2.269 0.932 0.516 0.892 0.569 CB 1.642 131 residues pruned to eliminate duplicates Z: 147 81.499 2.260 0.918 0.528 0.918 0.630 CB 1.650 147 residues pruned to eliminate duplicates Z: 87 77.922 2.352 1.015 0.571 0.953 0.709 CA 1.736 87 residues pruned to eliminate duplicates Z: 94 76.505 2.333 0.955 0.573 0.957 0.720 CA 1.695 94 residues pruned to eliminate duplicates Z: 93 83.037 2.351 1.032 0.561 0.978 0.620 CA 1.745 93 residues pruned to eliminate duplicates Z: 171 92.507 2.276 0.940 0.544 0.929 0.588 CB 1.657 172 residues pruned to eliminate duplicates Z: 6 6.847 1.871 0.483 0.410 1.000 0.600 CA 1.213 Z: 6 6.491 1.868 0.734 0.417 0.800 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 114 75.564 2.306 0.938 0.526 0.929 0.646 CB 1.669 120 residues pruned to eliminate duplicates Z: 94 79.539 2.341 0.950 0.569 0.978 0.710 CA 1.727 94 residues pruned to eliminate duplicates Z: 172 89.450 2.251 0.925 0.549 0.924 0.637 CB 1.629 172 residues pruned to eliminate duplicates Z: 93 77.423 2.337 0.987 0.577 0.946 0.707 CA 1.707 93 residues pruned to eliminate duplicates Z: 121 77.082 2.276 0.960 0.519 0.933 0.683 CB 1.658 121 residues pruned to eliminate duplicates Z: 107 77.439 2.296 0.914 0.550 0.953 0.679 CB 1.710 107 residues pruned to eliminate duplicates Z: 67 54.561 2.268 0.911 0.538 0.924 0.652 CB 1.614 67 residues pruned to eliminate duplicates Z: 130 86.642 2.270 0.975 0.552 0.961 0.643 CB 1.682 130 residues pruned to eliminate duplicates Z: 81 74.373 2.360 1.002 0.600 0.925 0.688 CA 1.730 81 residues pruned to eliminate duplicates Z: 74 72.150 2.322 1.073 0.587 0.918 0.685 CA 1.758 74 residues pruned to eliminate duplicates Z: 101 65.355 2.264 0.962 0.499 0.910 0.570 CB 1.619 101 residues pruned to eliminate duplicates Z: 148 86.976 2.278 0.957 0.559 0.925 0.599 CB 1.644 148 residues pruned to eliminate duplicates Z: 76 65.907 2.286 0.944 0.552 0.947 0.640 CB 1.719 76 residues pruned to eliminate duplicates Z: 90 73.285 2.312 0.970 0.575 0.944 0.640 CB 1.681 90 residues pruned to eliminate duplicates Z: 78 66.627 2.260 0.989 0.567 0.922 0.597 CA 1.716 78 residues pruned to eliminate duplicates Z: 96 76.797 2.309 1.004 0.556 0.937 0.621 CA 1.722 96 residues pruned to eliminate duplicates Z: 63 61.926 2.312 1.006 0.546 0.952 0.581 CB 1.704 63 residues pruned to eliminate duplicates Z: 145 86.347 2.278 0.991 0.553 0.917 0.611 CB 1.644 145 residues pruned to eliminate duplicates Z: 136 83.803 2.283 0.902 0.532 0.970 0.593 CB 1.659 136 residues pruned to eliminate duplicates Z: 126 71.930 2.242 0.823 0.543 0.920 0.592 CB 1.640 126 residues pruned to eliminate duplicates Z: 51 49.771 2.250 0.915 0.547 0.940 0.600 CA 1.659 51 residues pruned to eliminate duplicates Z: 52 57.065 2.299 0.970 0.552 0.980 0.686 CA 1.711 52 residues pruned to eliminate duplicates Z: 115 74.139 2.287 0.910 0.528 0.930 0.640 CB 1.663 115 residues pruned to eliminate duplicates Z: 131 69.703 2.231 0.900 0.477 0.900 0.615 CB 1.641 131 residues pruned to eliminate duplicates Z: 102 78.293 2.319 0.968 0.546 0.960 0.703 CB 1.699 102 residues pruned to eliminate duplicates Z: 49 56.322 2.349 0.962 0.541 0.958 0.729 CA 1.767 49 residues pruned to eliminate duplicates Z: 49 60.265 2.355 1.019 0.559 0.979 0.646 CA 1.765 49 residues pruned to eliminate duplicates Z: 30 37.228 2.279 0.837 0.485 0.966 0.586 CA 1.737 30 residues pruned to eliminate duplicates Z: 97 73.903 2.299 0.897 0.570 0.958 0.719 CB 1.688 97 residues pruned to eliminate duplicates Z: 51 56.664 2.290 1.015 0.545 0.980 0.640 CA 1.696 51 residues pruned to eliminate duplicates Z: 49 58.012 2.313 1.098 0.566 0.958 0.729 CA 1.690 49 residues pruned to eliminate duplicates Z: 103 65.398 2.239 0.919 0.491 0.922 0.637 CA 1.651 103 residues pruned to eliminate duplicates Z: 48 59.937 2.361 0.947 0.585 1.000 0.787 CA 1.753 48 residues pruned to eliminate duplicates Z: 48 62.407 2.366 1.065 0.563 1.000 0.723 CA 1.752 48 residues pruned to eliminate duplicates Z: 60 59.227 2.276 1.023 0.547 0.949 0.729 CB 1.686 60 residues pruned to eliminate duplicates Z: 52 57.717 2.305 1.038 0.539 0.961 0.725 CA 1.723 52 residues pruned to eliminate duplicates Z: 91 79.059 2.329 0.970 0.584 0.967 0.711 CA 1.733 91 residues pruned to eliminate duplicates Z: 56 53.720 2.221 1.026 0.506 0.927 0.618 CA 1.726 56 residues pruned to eliminate duplicates Z: 93 81.563 2.340 1.006 0.586 0.967 0.696 CA 1.724 93 residues pruned to eliminate duplicates Z: 49 59.803 2.315 1.146 0.560 0.938 0.667 CA 1.748 49 residues pruned to eliminate duplicates Z: 48 62.495 2.326 1.149 0.563 1.000 0.681 CA 1.715 48 residues pruned to eliminate duplicates Z: 52 58.724 2.285 1.062 0.536 0.980 0.686 CA 1.718 52 residues pruned to eliminate duplicates Z: 97 81.914 2.283 1.077 0.586 0.948 0.562 CB 1.713 97 residues pruned to eliminate duplicates Z: 95 65.215 2.209 0.960 0.536 0.904 0.596 CB 1.659 95 residues pruned to eliminate duplicates Z: 51 57.441 2.283 1.131 0.541 0.940 0.720 CB 1.706 51 residues pruned to eliminate duplicates Z: 68 65.283 2.308 1.156 0.557 0.896 0.567 CA 1.693 68 residues pruned to eliminate duplicates Z: 73 78.834 2.351 1.174 0.615 0.931 0.597 CA 1.752 73 residues pruned to eliminate duplicates Z: 145 87.631 2.284 0.995 0.542 0.944 0.590 CB 1.629 145 residues pruned to eliminate duplicates Z: 50 60.173 2.304 1.125 0.539 0.959 0.612 CA 1.762 50 residues pruned to eliminate duplicates Z: 51 58.614 2.273 1.117 0.534 0.960 0.620 CA 1.735 51 residues pruned to eliminate duplicates Z: 49 62.528 2.346 1.088 0.545 1.000 0.646 CA 1.763 49 residues pruned to eliminate duplicates Z: 51 59.278 2.288 1.097 0.541 0.980 0.680 CA 1.713 51 residues pruned to eliminate duplicates Z: 136 78.322 2.265 0.987 0.517 0.919 0.644 CB 1.603 136 residues pruned to eliminate duplicates Z: 166 86.131 2.251 0.927 0.532 0.915 0.594 CB 1.637 166 residues pruned to eliminate duplicates Z: 145 87.824 2.283 0.991 0.538 0.938 0.625 CB 1.654 145 residues pruned to eliminate duplicates Z: 115 73.273 2.256 0.965 0.496 0.930 0.684 CB 1.671 115 residues pruned to eliminate duplicates Z: 92 78.771 2.304 1.080 0.564 0.945 0.571 CB 1.714 92 residues pruned to eliminate duplicates Z: 118 73.615 2.266 0.928 0.521 0.923 0.641 CB 1.653 118 residues pruned to eliminate duplicates Z: 51 53.249 2.287 0.856 0.552 0.980 0.660 CA 1.721 51 residues pruned to eliminate duplicates Z: 51 58.865 2.301 1.037 0.536 0.980 0.620 CA 1.750 51 residues pruned to eliminate duplicates Z: 56 48.100 2.234 0.949 0.499 0.891 0.691 CB 1.674 56 residues pruned to eliminate duplicates Z: 185 81.335 2.201 0.901 0.518 0.902 0.533 CB 1.560 185 residues pruned to eliminate duplicates Z: 49 62.450 2.350 1.055 0.574 0.979 0.750 CA 1.775 49 residues pruned to eliminate duplicates Z: 93 86.141 2.348 1.048 0.601 0.978 0.696 CA 1.733 93 residues pruned to eliminate duplicates Z: 101 71.952 2.279 0.932 0.558 0.920 0.700 CA 1.680 101 residues pruned to eliminate duplicates Z: 105 85.892 2.336 1.062 0.560 0.962 0.702 CA 1.716 105 residues pruned to eliminate duplicates Z: 133 81.420 2.252 0.965 0.548 0.932 0.598 CB 1.641 133 residues pruned to eliminate duplicates Z: 149 75.455 2.233 0.847 0.510 0.912 0.574 CB 1.632 149 residues pruned to eliminate duplicates Z: 50 56.148 2.313 1.017 0.562 0.959 0.714 CA 1.688 50 residues pruned to eliminate duplicates Z: 52 58.797 2.268 1.030 0.566 0.980 0.706 CA 1.711 52 residues pruned to eliminate duplicates Z: 52 59.938 2.268 1.129 0.561 0.961 0.608 CA 1.705 52 residues pruned to eliminate duplicates Z: 27 26.528 2.087 0.554 0.560 0.923 0.538 CB 1.638 27 residues pruned to eliminate duplicates Z: 154 84.174 2.239 0.976 0.518 0.928 0.647 CB 1.627 154 residues pruned to eliminate duplicates Z: 28 34.518 2.168 0.836 0.608 0.889 0.593 CB 1.695 28 residues pruned to eliminate duplicates Z: 29 35.083 2.194 0.835 0.617 0.857 0.643 CB 1.720 28 residues pruned to eliminate duplicates Z: 6 6.359 1.745 0.498 0.355 1.000 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 27 25.277 2.138 0.511 0.540 0.923 0.500 CB 1.599 27 residues pruned to eliminate duplicates Z: 24 31.778 2.168 0.821 0.634 0.913 0.565 CA 1.620 24 residues pruned to eliminate duplicates Z: 42 16.905 1.909 0.360 0.392 0.780 0.439 CB 1.461 42 residues pruned to eliminate duplicates Z: 27 24.521 2.095 0.566 0.577 0.885 0.615 CB 1.539 27 residues pruned to eliminate duplicates Z: 36 32.323 2.044 0.883 0.540 0.857 0.657 CB 1.593 34 residues pruned to eliminate duplicates Z: 14 28.143 2.083 0.802 0.768 1.000 0.692 CA 1.640 14 residues pruned to eliminate duplicates Z: 18 26.660 2.106 0.600 0.647 1.000 0.647 CB 1.673 18 residues pruned to eliminate duplicates Z: 22 23.377 1.973 0.547 0.643 0.905 0.762 CA 1.617 22 residues pruned to eliminate duplicates Z: 16 26.466 2.281 0.499 0.685 0.933 0.733 CA 1.807 16 residues pruned to eliminate duplicates Z: 29 25.906 2.168 0.486 0.541 0.893 0.571 CB 1.635 29 residues pruned to eliminate duplicates Z: 26 19.297 1.968 0.462 0.470 0.840 0.560 CB 1.647 26 residues pruned to eliminate duplicates Z: 35 33.264 2.099 0.834 0.512 0.882 0.559 CB 1.660 35 residues pruned to eliminate duplicates Z: 34 23.915 1.949 0.751 0.458 0.818 0.485 CB 1.556 47 residues pruned to eliminate duplicates Z: 13 20.956 1.987 0.600 0.901 1.000 0.833 CA 1.358 13 residues pruned to eliminate duplicates Z: 19 25.436 2.071 0.655 0.652 0.889 0.778 CA 1.708 19 residues pruned to eliminate duplicates Z: 19 26.820 2.092 0.658 0.638 0.944 0.611 CB 1.697 18 residues pruned to eliminate duplicates Z: 15 22.917 2.155 0.586 0.696 1.000 0.714 CA 1.498 15 residues pruned to eliminate duplicates Z: 30 20.035 1.946 0.507 0.488 0.828 0.690 CB 1.552 30 residues pruned to eliminate duplicates Z: 18 27.765 2.144 0.741 0.682 0.882 0.765 CA 1.730 18 residues pruned to eliminate duplicates Z: 17 30.761 2.215 0.614 0.741 1.000 0.750 CA 1.733 18 residues pruned to eliminate duplicates Z: 8 5.085 1.661 0.600 0.343 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 35 25.079 2.087 0.686 0.455 0.824 0.559 CB 1.553 35 residues pruned to eliminate duplicates Z: 14 7.074 1.704 0.480 0.186 0.846 0.538 CA 1.340 14 residues pruned to eliminate duplicates Z: 17 9.299 1.929 0.527 0.320 0.750 0.500 CB 1.283 17 residues pruned to eliminate duplicates Z: 15 6.039 1.712 0.366 0.310 0.786 0.643 CB 1.084 15 residues pruned to eliminate duplicates Z: 82 74.202 2.263 1.004 0.605 0.963 0.716 CB 1.709 74 residues pruned to eliminate duplicates Z: 6 4.550 1.539 0.850 0.381 0.800 0.600 CA 1.014 6 residues pruned to eliminate duplicates Z: 85 71.909 2.236 1.048 0.603 0.917 0.679 CB 1.694 85 residues pruned to eliminate duplicates Z: 84 70.081 2.252 1.020 0.598 0.916 0.614 CA 1.682 84 residues pruned to eliminate duplicates Z: 92 62.998 2.188 0.944 0.574 0.890 0.626 CB 1.624 92 residues pruned to eliminate duplicates Z: 84 72.613 2.239 1.022 0.597 0.964 0.663 CB 1.665 84 residues pruned to eliminate duplicates Z: 91 72.108 2.210 1.008 0.607 0.956 0.678 CB 1.619 91 residues pruned to eliminate duplicates Z: 80 62.493 2.240 1.003 0.566 0.886 0.709 CB 1.660 80 residues pruned to eliminate duplicates Z: 77 74.421 2.303 1.056 0.611 0.921 0.697 CA 1.761 77 residues pruned to eliminate duplicates Z: 76 71.247 2.278 0.951 0.633 0.947 0.720 CA 1.725 76 residues pruned to eliminate duplicates Z: 74 73.312 2.292 1.098 0.611 0.932 0.685 CB 1.724 74 residues pruned to eliminate duplicates Z: 77 74.086 2.286 0.985 0.608 0.974 0.724 CA 1.736 77 residues pruned to eliminate duplicates Z: 83 69.844 2.258 0.931 0.608 0.927 0.671 CA 1.722 92 residues pruned to eliminate duplicates Z: 15 42.795 2.336 1.288 0.889 0.929 0.500 CA 1.660 15 residues pruned to eliminate duplicates Z: 80 65.239 2.221 0.925 0.562 0.949 0.633 CB 1.703 80 residues pruned to eliminate duplicates Z: 46 60.008 2.372 1.177 0.589 0.911 0.578 CB 1.746 46 residues pruned to eliminate duplicates Z: 27 58.596 2.271 1.377 0.767 0.962 0.692 CB 1.748 27 residues pruned to eliminate duplicates Z: 78 73.770 2.282 1.074 0.610 0.935 0.662 CB 1.711 78 residues pruned to eliminate duplicates Z: 83 71.097 2.222 0.977 0.606 0.963 0.598 CA 1.678 83 residues pruned to eliminate duplicates Z: 33 38.883 2.168 1.050 0.606 0.844 0.594 CB 1.658 33 residues pruned to eliminate duplicates Z: 75 79.057 2.287 1.128 0.618 0.959 0.662 CB 1.760 75 residues pruned to eliminate duplicates Z: 77 73.784 2.271 1.046 0.599 0.947 0.697 CB 1.749 77 residues pruned to eliminate duplicates Z: 47 36.890 2.075 0.946 0.572 0.848 0.435 CB 1.482 47 residues pruned to eliminate duplicates Z: 99 67.335 2.167 0.983 0.592 0.908 0.643 CB 1.596 99 residues pruned to eliminate duplicates Z: 79 65.026 2.227 0.961 0.591 0.910 0.590 CB 1.698 79 residues pruned to eliminate duplicates Z: 52 53.905 2.272 0.957 0.547 0.941 0.608 CB 1.722 52 residues pruned to eliminate duplicates Z: 67 75.560 2.303 1.168 0.617 0.955 0.500 CB 1.748 67 residues pruned to eliminate duplicates Z: 92 67.018 2.197 0.988 0.584 0.912 0.659 CB 1.627 92 residues pruned to eliminate duplicates Z: 59 52.583 2.182 0.894 0.542 0.948 0.707 CB 1.691 59 residues pruned to eliminate duplicates Z: 77 70.657 2.263 1.073 0.568 0.921 0.618 CB 1.755 77 residues pruned to eliminate duplicates Z: 52 51.036 2.246 0.919 0.513 0.941 0.569 CB 1.738 52 residues pruned to eliminate duplicates Z: 69 66.621 2.281 1.039 0.591 0.941 0.603 CB 1.692 69 residues pruned to eliminate duplicates Z: 57 53.378 2.215 0.895 0.546 0.982 0.625 CB 1.653 57 residues pruned to eliminate duplicates Z: 48 59.609 2.298 1.049 0.552 0.979 0.660 CA 1.794 48 residues pruned to eliminate duplicates Z: 81 72.067 2.240 1.044 0.589 0.950 0.663 CA 1.701 81 residues pruned to eliminate duplicates Z: 53 54.309 2.230 0.994 0.533 0.962 0.673 CB 1.704 53 residues pruned to eliminate duplicates Z: 59 54.846 2.184 0.965 0.539 0.983 0.741 CB 1.644 59 residues pruned to eliminate duplicates Z: 60 50.086 2.179 0.861 0.537 0.949 0.644 CB 1.634 60 residues pruned to eliminate duplicates Z: 77 71.937 2.293 1.016 0.591 0.934 0.671 CB 1.752 77 residues pruned to eliminate duplicates Z: 82 67.693 2.219 0.948 0.593 0.926 0.654 CA 1.719 82 residues pruned to eliminate duplicates Z: 53 52.482 2.232 0.955 0.527 0.942 0.577 CA 1.723 53 residues pruned to eliminate duplicates Z: 75 70.645 2.248 1.020 0.620 0.919 0.581 CB 1.758 75 residues pruned to eliminate duplicates Z: 83 60.729 2.162 0.966 0.564 0.915 0.683 CA 1.621 83 residues pruned to eliminate duplicates Z: 77 73.041 2.303 1.058 0.616 0.921 0.645 CB 1.719 77 residues pruned to eliminate duplicates Z: 59 52.922 2.176 0.938 0.535 0.948 0.707 CB 1.679 59 residues pruned to eliminate duplicates Z: 51 57.937 2.301 0.972 0.539 0.980 0.640 CA 1.773 51 residues pruned to eliminate duplicates Z: 81 67.705 2.217 0.981 0.582 0.938 0.650 CB 1.699 81 residues pruned to eliminate duplicates Z: 74 66.405 2.265 1.019 0.562 0.945 0.630 CA 1.694 74 residues pruned to eliminate duplicates Z: 85 73.971 2.239 1.068 0.597 0.940 0.667 CB 1.689 85 residues pruned to eliminate duplicates Z: 18 41.719 2.178 1.010 0.873 1.000 0.706 CA 1.684 18 residues pruned to eliminate duplicates Z: 76 74.630 2.304 1.089 0.596 0.947 0.640 CB 1.726 76 residues pruned to eliminate duplicates Z: 83 74.039 2.249 1.069 0.613 0.927 0.646 CB 1.703 83 residues pruned to eliminate duplicates Z: 83 75.836 2.231 1.107 0.611 0.951 0.585 CB 1.687 83 residues pruned to eliminate duplicates Z: 18 37.485 2.175 0.921 0.882 1.000 0.765 CB 1.575 18 residues pruned to eliminate duplicates Z: 52 53.016 2.227 0.899 0.541 0.980 0.627 CB 1.721 52 residues pruned to eliminate duplicates Z: 76 49.824 2.090 0.874 0.551 0.907 0.613 CB 1.541 94 residues pruned to eliminate duplicates Z: 18 38.494 2.229 0.938 0.896 1.000 0.647 CA 1.548 18 residues pruned to eliminate duplicates Z: 51 54.253 2.266 0.994 0.547 0.940 0.600 CB 1.725 51 residues pruned to eliminate duplicates Z: 77 76.259 2.279 1.110 0.603 0.961 0.618 CB 1.717 77 residues pruned to eliminate duplicates Z: 75 81.790 2.325 1.164 0.626 0.959 0.622 CB 1.749 75 residues pruned to eliminate duplicates Z: 58 52.441 2.182 0.909 0.556 0.965 0.667 CA 1.637 58 residues pruned to eliminate duplicates Z: 83 73.842 2.242 1.022 0.610 0.963 0.610 CB 1.683 83 residues pruned to eliminate duplicates Z: 59 56.535 2.190 0.999 0.552 0.983 0.724 CB 1.640 59 residues pruned to eliminate duplicates Z: 57 55.571 2.230 0.944 0.552 0.964 0.714 CA 1.687 57 residues pruned to eliminate duplicates Z: 83 76.553 2.255 1.094 0.623 0.927 0.732 CB 1.719 83 residues pruned to eliminate duplicates Z: 57 53.541 2.211 0.860 0.581 0.964 0.714 CB 1.668 57 residues pruned to eliminate duplicates Z: 50 61.658 2.300 1.073 0.573 0.980 0.694 CB 1.758 50 residues pruned to eliminate duplicates Z: 59 56.954 2.199 1.008 0.562 0.948 0.724 CB 1.682 59 residues pruned to eliminate duplicates Z: 77 78.114 2.302 1.074 0.627 0.961 0.711 CB 1.734 77 residues pruned to eliminate duplicates Z: 57 50.329 2.209 1.022 0.515 0.893 0.571 CB 1.662 57 residues pruned to eliminate duplicates Z: 58 55.857 2.213 0.963 0.564 0.965 0.632 CB 1.659 58 residues pruned to eliminate duplicates Z: 53 57.441 2.258 1.025 0.555 0.962 0.673 CA 1.718 53 residues pruned to eliminate duplicates Z: 57 57.991 2.220 1.083 0.562 0.946 0.643 CB 1.667 57 residues pruned to eliminate duplicates Z: 52 55.546 2.255 1.000 0.552 0.961 0.627 CB 1.706 52 residues pruned to eliminate duplicates Z: 76 73.301 2.273 1.040 0.595 0.947 0.653 CB 1.761 76 residues pruned to eliminate duplicates Z: 69 51.055 2.192 0.883 0.534 0.897 0.574 CB 1.617 69 residues pruned to eliminate duplicates Z: 100 68.514 2.176 0.988 0.586 0.889 0.606 CB 1.648 99 residues pruned to eliminate duplicates Z: 6 6.001 1.780 0.580 0.488 0.800 0.600 CA 1.208 6 residues pruned to eliminate duplicates Z: 15 10.654 1.900 0.902 0.460 0.714 0.500 CB 1.149 15 residues pruned to eliminate duplicates Z: 11 15.168 2.018 0.677 0.622 0.900 0.700 CB 1.403 11 residues pruned to eliminate duplicates Z: 24 15.389 1.787 0.520 0.597 0.913 0.609 CB 1.180 23 residues pruned to eliminate duplicates Z: 6 3.971 1.551 0.461 0.424 1.000 0.600 CB 0.848 6 residues pruned to eliminate duplicates Z: 22 14.550 1.912 0.601 0.548 0.810 0.571 CB 1.222 22 residues pruned to eliminate duplicates Z: 26 15.693 1.757 0.571 0.611 0.880 0.720 CB 1.163 26 residues pruned to eliminate duplicates Z: 25 17.884 1.770 0.662 0.632 0.917 0.625 CB 1.196 25 residues pruned to eliminate duplicates Z: 33 17.196 1.712 0.619 0.601 0.906 0.719 CB 1.100 33 residues pruned to eliminate duplicates Z: 13 12.813 1.560 0.513 0.744 1.000 0.750 CA 1.259 15 residues pruned to eliminate duplicates Z: 10 11.467 1.553 0.534 0.810 1.000 0.778 CA 1.224 10 residues pruned to eliminate duplicates Z: 10 8.761 1.736 0.674 0.542 0.778 0.333 CB 1.241 10 residues pruned to eliminate duplicates Z: 11 12.488 1.657 0.791 0.600 0.900 0.400 CB 1.345 11 residues pruned to eliminate duplicates Z: 16 10.733 1.569 0.557 0.606 0.933 0.600 CB 1.099 14 residues pruned to eliminate duplicates Z: 12 11.166 1.383 0.510 0.871 1.000 0.818 CA 1.176 12 residues pruned to eliminate duplicates Z: 24 16.606 1.836 0.691 0.620 0.826 0.739 CB 1.206 24 residues pruned to eliminate duplicates Z: 24 13.204 1.761 0.325 0.527 0.913 0.652 CB 1.258 24 residues pruned to eliminate duplicates Z: 13 12.668 1.667 0.537 0.675 0.917 0.750 CB 1.325 13 residues pruned to eliminate duplicates Z: 46 45.891 2.086 0.971 0.695 0.956 0.667 CB 1.457 42 residues pruned to eliminate duplicates Z: 18 33.567 2.197 0.847 0.836 1.000 0.706 CB 1.503 18 residues pruned to eliminate duplicates Z: 22 33.721 2.088 0.870 0.749 1.000 0.667 CB 1.509 22 residues pruned to eliminate duplicates Z: 22 31.736 2.111 0.769 0.750 1.000 0.905 CB 1.484 22 residues pruned to eliminate duplicates Z: 21 37.328 2.176 1.001 0.780 1.000 0.600 CB 1.497 21 residues pruned to eliminate duplicates Z: 22 33.748 2.146 0.976 0.734 0.952 0.667 CB 1.478 22 residues pruned to eliminate duplicates Z: 21 34.793 2.174 0.864 0.777 1.000 0.500 CB 1.503 21 residues pruned to eliminate duplicates Z: 22 34.287 2.079 0.962 0.745 1.000 0.524 CB 1.474 22 residues pruned to eliminate duplicates Z: 22 34.496 2.142 0.986 0.737 0.952 0.619 CB 1.503 22 residues pruned to eliminate duplicates Z: 22 31.429 2.134 0.897 0.735 0.952 0.667 CB 1.440 22 residues pruned to eliminate duplicates Z: 22 34.844 2.127 1.020 0.746 0.952 0.524 CB 1.491 22 residues pruned to eliminate duplicates Z: 22 33.901 2.139 0.963 0.738 0.952 0.571 CB 1.495 22 residues pruned to eliminate duplicates Z: 19 20.554 2.012 0.819 0.604 0.833 0.389 CB 1.438 19 residues pruned to eliminate duplicates Z: 22 32.014 2.129 0.852 0.741 0.952 0.476 CB 1.499 22 residues pruned to eliminate duplicates Z: 21 35.800 2.174 1.024 0.790 0.950 0.550 CB 1.485 21 residues pruned to eliminate duplicates Z: 22 33.388 2.069 0.982 0.745 0.952 0.571 CB 1.498 22 residues pruned to eliminate duplicates Z: 22 31.328 2.084 0.923 0.746 0.952 0.429 CB 1.437 22 residues pruned to eliminate duplicates Z: 46 43.074 2.066 0.980 0.703 0.933 0.533 CB 1.398 46 residues pruned to eliminate duplicates Z: 22 29.345 2.098 0.964 0.731 0.905 0.333 CB 1.396 22 residues pruned to eliminate duplicates Z: 52 37.229 1.992 0.828 0.621 0.882 0.510 CB 1.448 52 residues pruned to eliminate duplicates Z: 48 40.476 2.056 0.985 0.644 0.872 0.511 CB 1.449 48 residues pruned to eliminate duplicates Z: 44 44.784 2.099 1.014 0.695 0.930 0.721 CB 1.454 44 residues pruned to eliminate duplicates Z: 28 32.035 2.001 1.094 0.623 0.926 0.556 CB 1.415 28 residues pruned to eliminate duplicates Z: 43 48.347 2.149 1.019 0.717 0.952 0.690 CB 1.484 43 residues pruned to eliminate duplicates Z: 45 42.048 2.094 0.980 0.705 0.909 0.523 CB 1.395 45 residues pruned to eliminate duplicates Z: 22 43.093 2.185 1.150 0.760 1.000 0.810 CB 1.589 21 residues pruned to eliminate duplicates Z: 19 41.364 2.192 0.949 0.903 1.000 0.944 CB 1.626 19 residues pruned to eliminate duplicates Z: 45 45.779 2.106 1.051 0.688 0.909 0.523 CB 1.479 45 residues pruned to eliminate duplicates Z: 45 42.819 2.102 0.920 0.705 0.932 0.500 CB 1.425 45 residues pruned to eliminate duplicates Z: 49 41.062 2.062 0.921 0.635 0.917 0.583 CB 1.438 49 residues pruned to eliminate duplicates Z: 45 45.257 2.121 0.948 0.710 0.932 0.659 CB 1.465 45 residues pruned to eliminate duplicates Z: 45 51.009 2.101 1.096 0.705 0.977 0.705 CB 1.483 45 residues pruned to eliminate duplicates Z: 22 40.564 2.171 1.048 0.745 1.000 0.667 CB 1.600 22 residues pruned to eliminate duplicates Z: 46 41.370 2.074 0.959 0.691 0.889 0.489 CB 1.434 46 residues pruned to eliminate duplicates Z: 27 32.258 2.046 0.987 0.644 0.923 0.654 CB 1.474 27 residues pruned to eliminate duplicates Z: 45 47.179 2.098 1.078 0.705 0.932 0.500 CB 1.452 45 residues pruned to eliminate duplicates Z: 42 40.517 2.065 0.971 0.704 0.878 0.707 CB 1.470 42 residues pruned to eliminate duplicates Z: 37 28.329 1.972 0.838 0.526 0.889 0.417 CB 1.429 37 residues pruned to eliminate duplicates Z: 45 48.622 2.096 1.054 0.715 0.955 0.636 CB 1.468 45 residues pruned to eliminate duplicates Z: 31 25.198 1.986 0.970 0.530 0.900 0.567 CB 1.268 31 residues pruned to eliminate duplicates Z: 43 40.051 2.016 0.875 0.672 0.952 0.714 CB 1.465 43 residues pruned to eliminate duplicates Z: 43 51.623 2.158 1.115 0.716 0.976 0.500 CB 1.470 43 residues pruned to eliminate duplicates Z: 7 2.329 1.534 0.244 0.196 0.667 0.333 CB 1.073 Z: 6 2.414 1.482 0.043 0.269 0.800 0.400 CB 1.134 4 residues pruned to eliminate duplicates 337 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 75 D: 72 E: 23 F: 99 G: 43 H: 8 CC for partial structure against native data = 42.72 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.592, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.787 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.66 - 3.67 - 3.20 - 2.90 - 2.69 - 2.53 - 2.40 - 2.29 - 2.20 - 2.13 0.716 0.758 0.740 0.724 0.667 0.657 0.658 0.631 0.581 0.549 0.818 0.864 0.869 0.866 0.798 0.776 0.775 0.736 0.682 0.641 N 3352 3379 3333 3396 3346 3321 3408 3480 3391 3058 Estimated mean FOM = 0.669 Pseudo-free CC = 69.07 % Best trace (cycle 1 with CC 45.93%) was saved as ./1z85-2.1-parrot-mrncs/1z85-2.1-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.5 - FFTs and peak-searches 10.4 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 620.1 - Tripeptide search 12270.2 - Chain tracing 0.0 - NCS analysis 22.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:56:36 Total time: 12927.40 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 216.53 Used memory is bytes: 15861112