++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:36:37 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: ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.ins Phases from ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.phi Native data from ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.hkl Listing output to ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.lst Phases output to ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.phs Poly-Ala trace output to ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 27600 Reflections read from file ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.phi 27600 Reflections read from file ./2glz-2.0-parrot-noncs/2glz-2.0-parrot-noncs.hkl 27600 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.001877h^2 -0.000354k^2 -0.000021l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.772 = 0.300, Contrast = 0.342, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.712, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.729, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.736, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.738, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1688 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 393 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 41.846 2.362 1.002 0.932 0.941 0.882 CB 1.593 B: 12 33.329 2.331 0.962 0.896 1.000 0.636 CA 1.574 C: 19 38.244 2.229 0.718 0.917 1.000 0.833 CA 1.661 19 residues pruned to eliminate duplicates D: 18 35.288 2.350 0.757 0.938 0.941 0.765 CB 1.531 18 residues pruned to eliminate duplicates E: 19 42.864 2.358 1.047 0.912 0.944 0.889 CB 1.570 19 residues pruned to eliminate duplicates F: 13 22.283 2.046 1.108 0.758 0.833 0.667 CA 1.423 G: 43 35.096 2.162 0.874 0.458 0.929 0.500 CB 1.503 H: 20 31.561 2.195 0.704 0.906 0.947 0.789 CB 1.454 20 residues pruned to eliminate duplicates I: 19 46.621 2.333 1.269 0.884 0.944 0.722 CA 1.588 J: 12 26.155 2.099 0.993 0.875 1.000 0.636 CA 1.371 12 residues pruned to eliminate duplicates K: 13 32.365 2.218 1.081 0.859 1.000 0.500 CA 1.490 12 residues pruned to eliminate duplicates L: 12 22.730 2.315 0.713 0.888 0.818 0.636 CA 1.522 12 residues pruned to eliminate duplicates M: 18 50.089 2.385 1.073 0.954 1.000 0.647 CB 1.690 18 residues pruned to eliminate duplicates N: 19 37.303 2.261 1.070 0.923 0.944 0.778 CB 1.398 19 residues pruned to eliminate duplicates O: 13 19.699 1.932 0.430 0.896 1.000 0.917 CA 1.475 P: 17 51.026 2.408 1.501 0.941 0.938 0.500 CB 1.567 19 residues pruned to eliminate duplicates Q: 11 30.149 2.142 1.164 0.877 1.000 0.800 CB 1.494 13 residues pruned to eliminate duplicates R: 20 45.899 2.230 1.309 0.916 0.947 0.895 CB 1.524 17 residues pruned to eliminate duplicates S: 19 32.298 2.331 0.527 0.920 0.944 0.944 CB 1.595 19 residues pruned to eliminate duplicates T: 107 74.996 2.215 1.008 0.613 0.943 0.538 CB 1.560 42 residues pruned to eliminate duplicates U: 37 42.283 2.133 1.109 0.577 0.917 0.611 CB 1.587 13 residues pruned to eliminate duplicates V: 12 30.936 2.124 1.372 0.884 0.909 0.818 CA 1.471 12 residues pruned to eliminate duplicates W: 12 27.405 2.242 1.054 0.864 0.818 0.273 CA 1.608 12 residues pruned to eliminate duplicates X: 84 58.972 2.128 1.101 0.599 0.892 0.578 CB 1.477 101 residues pruned to eliminate duplicates Y: 12 20.655 2.127 1.013 0.810 0.818 0.636 CA 1.356 12 residues pruned to eliminate duplicates Z: 18 53.439 2.415 1.380 0.943 1.000 0.765 CB 1.563 18 residues pruned to eliminate duplicates Z: 109 67.719 2.189 0.871 0.596 0.935 0.620 CB 1.552 109 residues pruned to eliminate duplicates Z: 36 35.274 2.089 0.985 0.545 0.914 0.657 CB 1.505 36 residues pruned to eliminate duplicates Z: 12 33.501 2.330 1.165 0.904 1.000 0.818 CA 1.426 Z: 12 31.964 2.317 0.962 0.897 1.000 0.636 CA 1.518 12 residues pruned to eliminate duplicates Z: 74 52.367 2.184 0.876 0.531 0.945 0.589 CB 1.535 74 residues pruned to eliminate duplicates Z: 20 47.084 2.222 1.402 0.926 0.947 0.579 CB 1.498 20 residues pruned to eliminate duplicates Z: 18 52.187 2.328 1.639 0.926 0.941 0.353 CB 1.535 18 residues pruned to eliminate duplicates Z: 18 41.697 2.354 0.873 0.949 1.000 0.765 CB 1.583 18 residues pruned to eliminate duplicates Z: 111 62.792 2.119 0.845 0.556 0.964 0.682 CB 1.505 73 residues pruned to eliminate duplicates Z: 25 23.921 1.991 1.192 0.374 0.917 0.583 CB 1.397 25 residues pruned to eliminate duplicates Z: 19 46.040 2.271 1.469 0.925 0.944 0.944 CB 1.438 19 residues pruned to eliminate duplicates Z: 10 36.231 2.344 1.470 0.903 0.889 0.778 CA 1.672 10 residues pruned to eliminate duplicates Z: 19 40.148 2.229 0.861 0.948 1.000 0.722 CB 1.576 19 residues pruned to eliminate duplicates Z: 19 40.127 2.222 1.157 0.932 0.944 0.722 CB 1.459 19 residues pruned to eliminate duplicates Z: 12 31.653 2.320 1.319 0.881 0.909 0.636 CA 1.413 12 residues pruned to eliminate duplicates Z: 11 26.589 2.176 1.456 0.838 0.800 0.800 CB 1.470 11 residues pruned to eliminate duplicates Z: 12 17.968 1.966 0.349 0.909 1.000 1.000 CA 1.449 12 residues pruned to eliminate duplicates Z: 24 28.612 2.026 0.813 0.636 0.957 0.783 CB 1.495 24 residues pruned to eliminate duplicates Z: 19 30.802 1.995 0.998 0.924 0.944 0.722 CA 1.354 Z: 19 48.188 2.331 1.301 0.899 0.944 0.889 CA 1.602 19 residues pruned to eliminate duplicates Z: 58 40.011 1.928 0.717 0.680 0.982 0.702 CB 1.380 58 residues pruned to eliminate duplicates Z: 11 32.014 2.410 0.880 0.901 1.000 0.800 CA 1.595 12 residues pruned to eliminate duplicates Z: 17 11.994 2.094 0.698 0.256 0.750 0.562 CB 1.487 17 residues pruned to eliminate duplicates Z: 18 47.150 2.347 1.296 0.934 0.941 0.647 CB 1.572 18 residues pruned to eliminate duplicates Z: 19 27.443 1.908 1.028 0.892 1.000 0.778 CB 1.201 20 residues pruned to eliminate duplicates Z: 12 22.416 1.965 0.663 0.894 1.000 0.636 CA 1.484 12 residues pruned to eliminate duplicates Z: 20 37.588 2.194 1.207 0.932 0.895 0.368 CB 1.390 20 residues pruned to eliminate duplicates Z: 36 40.000 2.093 1.050 0.605 0.943 0.657 CB 1.513 36 residues pruned to eliminate duplicates Z: 10 21.038 2.102 1.120 0.897 0.778 0.333 CA 1.448 9 residues pruned to eliminate duplicates Z: 12 21.438 1.974 0.811 0.915 0.909 0.818 CA 1.405 12 residues pruned to eliminate duplicates Z: 24 28.968 2.012 1.031 0.631 0.913 0.609 CB 1.431 24 residues pruned to eliminate duplicates Z: 12 24.653 1.929 1.204 0.875 1.000 0.818 CA 1.271 13 residues pruned to eliminate duplicates Z: 19 33.299 2.215 0.729 0.930 1.000 0.944 CA 1.433 19 residues pruned to eliminate duplicates Z: 19 26.351 1.901 0.866 0.731 1.000 0.722 CB 1.423 19 residues pruned to eliminate duplicates Z: 20 37.326 2.108 0.979 0.914 1.000 0.579 CB 1.452 20 residues pruned to eliminate duplicates Z: 12 28.191 2.295 1.189 0.870 0.909 0.636 CA 1.359 12 residues pruned to eliminate duplicates Z: 18 44.763 2.368 1.130 0.918 1.000 0.706 CB 1.518 18 residues pruned to eliminate duplicates Z: 10 33.038 2.437 1.006 0.920 0.889 0.667 CA 1.785 10 residues pruned to eliminate duplicates Z: 82 41.751 1.945 0.801 0.531 0.926 0.605 CB 1.387 82 residues pruned to eliminate duplicates Z: 19 27.037 1.928 0.903 0.940 0.944 0.444 CB 1.278 19 residues pruned to eliminate duplicates Z: 20 22.833 1.884 0.792 0.917 0.842 0.632 CB 1.300 20 residues pruned to eliminate duplicates Z: 31 33.019 2.228 0.929 0.551 0.867 0.600 CB 1.540 43 residues pruned to eliminate duplicates Z: 20 29.182 2.227 0.698 0.913 0.895 0.895 CB 1.400 20 residues pruned to eliminate duplicates Z: 11 30.255 2.134 1.177 0.917 1.000 0.900 CA 1.453 11 residues pruned to eliminate duplicates Z: 13 21.246 1.915 0.608 0.891 1.000 0.667 CA 1.432 13 residues pruned to eliminate duplicates Z: 43 39.767 2.023 1.086 0.520 0.929 0.690 CB 1.535 43 residues pruned to eliminate duplicates Z: 20 21.429 2.127 0.971 0.350 0.947 0.368 CB 1.457 20 residues pruned to eliminate duplicates Z: 18 53.486 2.354 1.370 0.946 1.000 0.824 CB 1.608 18 residues pruned to eliminate duplicates Z: 20 31.404 1.923 1.166 0.899 0.895 0.368 CB 1.382 18 residues pruned to eliminate duplicates Z: 11 24.288 2.308 1.019 0.873 0.900 0.800 CA 1.334 Z: 12 31.418 2.350 1.047 0.914 1.000 0.818 CA 1.393 11 residues pruned to eliminate duplicates Z: 11 26.530 1.957 1.278 0.885 1.000 0.700 CA 1.359 11 residues pruned to eliminate duplicates Z: 11 30.383 2.106 1.628 0.902 0.900 0.500 CB 1.375 11 residues pruned to eliminate duplicates Z: 42 31.684 1.940 0.910 0.519 0.927 0.585 CB 1.414 42 residues pruned to eliminate duplicates Z: 11 26.186 2.336 0.832 0.880 0.900 0.700 CA 1.557 11 residues pruned to eliminate duplicates Z: 19 36.033 2.195 0.970 0.936 0.944 0.667 CB 1.448 19 residues pruned to eliminate duplicates Z: 112 59.711 2.097 0.857 0.555 0.955 0.685 CB 1.445 112 residues pruned to eliminate duplicates Z: 12 41.429 2.321 1.404 0.894 1.000 0.636 CA 1.605 12 residues pruned to eliminate duplicates Z: 20 43.366 2.145 1.306 0.944 0.947 0.474 CB 1.471 20 residues pruned to eliminate duplicates Z: 142 71.144 2.111 0.851 0.617 0.936 0.688 CB 1.466 142 residues pruned to eliminate duplicates Z: 76 63.190 2.240 1.031 0.614 0.933 0.667 CB 1.542 76 residues pruned to eliminate duplicates Z: 21 22.367 1.887 0.649 0.732 0.900 0.700 CB 1.449 21 residues pruned to eliminate duplicates Z: 62 39.707 1.968 0.805 0.617 0.951 0.770 CB 1.348 62 residues pruned to eliminate duplicates Z: 19 43.288 2.261 1.113 0.877 1.000 0.611 CA 1.551 19 residues pruned to eliminate duplicates Z: 77 46.008 2.062 0.907 0.489 0.895 0.579 CB 1.517 77 residues pruned to eliminate duplicates Z: 11 32.838 2.248 1.325 0.924 1.000 0.700 CA 1.395 11 residues pruned to eliminate duplicates Z: 18 53.415 2.378 1.464 0.940 1.000 0.412 CB 1.536 18 residues pruned to eliminate duplicates Z: 21 29.559 2.037 0.776 0.730 0.950 0.800 CB 1.564 21 residues pruned to eliminate duplicates Z: 42 37.729 2.237 0.852 0.487 0.902 0.634 CB 1.597 42 residues pruned to eliminate duplicates Z: 19 28.145 1.987 0.715 0.922 1.000 0.778 CA 1.369 19 residues pruned to eliminate duplicates Z: 13 7.705 2.024 0.211 0.497 0.750 0.500 CB 1.214 13 residues pruned to eliminate duplicates Z: 10 8.906 1.625 0.859 0.514 0.889 0.889 CB 1.091 Z: 11 27.063 2.128 1.216 0.875 0.900 0.800 CB 1.467 11 residues pruned to eliminate duplicates Z: 13 23.824 1.947 0.786 0.866 1.000 1.000 CA 1.448 13 residues pruned to eliminate duplicates Z: 75 55.942 2.190 0.986 0.533 0.919 0.608 CB 1.575 87 residues pruned to eliminate duplicates Z: 38 36.071 2.009 0.942 0.682 0.946 0.595 CB 1.360 19 residues pruned to eliminate duplicates Z: 38 31.786 2.079 0.896 0.491 0.892 0.622 CB 1.500 38 residues pruned to eliminate duplicates Z: 6 5.467 1.873 0.372 0.569 0.800 0.200 CA 1.113 6 residues pruned to eliminate duplicates Z: 12 28.328 1.927 1.291 0.920 1.000 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 24 30.407 1.993 0.881 0.715 1.000 0.696 CB 1.392 24 residues pruned to eliminate duplicates Z: 18 26.472 1.981 0.728 0.936 1.000 0.824 CB 1.307 18 residues pruned to eliminate duplicates Z: 11 22.640 2.040 1.238 0.879 0.900 0.900 CA 1.264 11 residues pruned to eliminate duplicates Z: 6 3.523 1.913 0.440 0.277 0.600 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 19 49.922 2.229 1.641 0.935 1.000 0.333 CB 1.393 19 residues pruned to eliminate duplicates Z: 32 32.399 1.936 0.773 0.750 1.000 0.806 CB 1.357 32 residues pruned to eliminate duplicates Z: 64 45.038 1.948 0.889 0.656 0.968 0.651 CB 1.378 64 residues pruned to eliminate duplicates Z: 10 23.502 2.296 0.807 0.854 1.000 0.778 CA 1.395 Z: 17 35.187 2.077 1.021 0.923 1.000 0.562 CA 1.472 17 residues pruned to eliminate duplicates Z: 75 58.752 2.195 1.004 0.541 0.946 0.730 CA 1.576 75 residues pruned to eliminate duplicates Z: 64 41.120 1.940 0.778 0.649 0.984 0.667 CB 1.328 64 residues pruned to eliminate duplicates Z: 18 47.961 2.354 1.057 0.942 1.000 0.882 CB 1.666 18 residues pruned to eliminate duplicates Z: 10 27.445 2.171 1.194 0.928 1.000 0.667 CB 1.345 10 residues pruned to eliminate duplicates Z: 38 31.402 1.934 0.728 0.658 1.000 0.757 CB 1.334 38 residues pruned to eliminate duplicates Z: 11 16.931 1.962 0.352 0.913 1.000 0.700 CB 1.429 11 residues pruned to eliminate duplicates Z: 12 22.296 2.255 1.007 0.850 0.818 0.545 CA 1.345 11 residues pruned to eliminate duplicates Z: 11 30.815 2.130 1.247 0.912 1.000 0.900 CA 1.442 11 residues pruned to eliminate duplicates Z: 10 14.234 1.898 0.301 0.929 1.000 1.000 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 21.819 2.083 0.890 0.924 0.889 0.889 CA 1.460 10 residues pruned to eliminate duplicates Z: 20 21.552 1.832 0.490 0.924 1.000 0.842 CB 1.272 20 residues pruned to eliminate duplicates Z: 12 20.940 1.955 0.795 0.902 0.909 0.636 CB 1.411 12 residues pruned to eliminate duplicates Z: 36 36.802 2.026 0.922 0.740 1.000 0.743 CB 1.289 40 residues pruned to eliminate duplicates Z: 11 26.245 2.297 0.718 0.864 1.000 0.600 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 31.917 2.124 1.323 0.912 1.000 0.900 CA 1.449 11 residues pruned to eliminate duplicates Z: 6 13.293 1.913 0.868 0.767 1.000 0.600 CA 1.313 6 residues pruned to eliminate duplicates Z: 38 40.752 2.100 1.069 0.599 0.919 0.703 CB 1.527 38 residues pruned to eliminate duplicates Z: 18 49.038 2.396 1.387 0.936 0.941 0.647 CB 1.539 18 residues pruned to eliminate duplicates Z: 17 32.364 2.010 1.052 0.935 1.000 0.438 CB 1.368 17 residues pruned to eliminate duplicates Z: 16 20.009 2.187 0.968 0.393 0.867 0.533 CA 1.550 16 residues pruned to eliminate duplicates Z: 36 43.137 2.156 1.085 0.593 0.943 0.771 CA 1.574 36 residues pruned to eliminate duplicates Z: 6 6.783 1.810 0.179 0.813 0.800 0.400 CB 1.353 6 residues pruned to eliminate duplicates Z: 7 7.487 1.526 0.923 0.740 0.833 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 11 29.403 2.254 1.130 0.900 0.900 0.800 CA 1.536 11 residues pruned to eliminate duplicates Z: 12 16.459 1.834 0.473 0.924 1.000 0.727 CA 1.289 12 residues pruned to eliminate duplicates Z: 18 23.145 1.970 0.638 0.923 0.941 0.588 CB 1.298 18 residues pruned to eliminate duplicates Z: 24 31.664 2.019 0.892 0.668 1.000 0.783 CB 1.480 24 residues pruned to eliminate duplicates Z: 52 38.244 2.031 0.983 0.529 0.882 0.667 CB 1.465 52 residues pruned to eliminate duplicates Z: 11 21.845 1.980 0.898 0.841 1.000 0.800 CA 1.370 11 residues pruned to eliminate duplicates Z: 19 25.152 1.963 0.672 0.915 0.944 0.556 CB 1.353 19 residues pruned to eliminate duplicates Z: 12 18.108 1.877 0.603 0.929 1.000 0.727 CA 1.269 12 residues pruned to eliminate duplicates Z: 35 26.239 1.944 0.598 0.664 0.941 0.765 CB 1.322 35 residues pruned to eliminate duplicates Z: 10 29.658 2.191 1.445 0.905 1.000 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 12 26.364 2.035 0.933 0.891 1.000 0.636 CB 1.453 12 residues pruned to eliminate duplicates Z: 10 6.378 2.037 -0.012 0.343 0.889 0.444 CB 1.410 10 residues pruned to eliminate duplicates Z: 14 16.757 1.805 0.522 0.911 1.000 0.923 CA 1.199 14 residues pruned to eliminate duplicates Z: 102 63.054 2.217 0.973 0.544 0.891 0.634 CB 1.541 102 residues pruned to eliminate duplicates Z: 36 33.570 2.029 0.761 0.717 0.971 0.743 CB 1.343 36 residues pruned to eliminate duplicates Z: 21 29.187 1.857 0.943 0.907 1.000 0.700 CA 1.286 19 residues pruned to eliminate duplicates Z: 19 27.813 1.978 0.912 0.929 0.944 0.667 CB 1.284 19 residues pruned to eliminate duplicates Z: 11 14.036 1.907 0.218 0.928 1.000 0.900 CA 1.338 11 residues pruned to eliminate duplicates Z: 34 38.125 2.176 0.987 0.539 0.970 0.667 CB 1.524 34 residues pruned to eliminate duplicates Z: 92 59.557 2.181 0.863 0.611 0.912 0.670 CB 1.517 92 residues pruned to eliminate duplicates Z: 75 52.769 2.148 0.898 0.529 0.946 0.622 CB 1.546 75 residues pruned to eliminate duplicates Z: 24 26.291 2.032 0.810 0.606 0.913 0.826 CB 1.476 24 residues pruned to eliminate duplicates Z: 12 22.404 1.984 0.645 0.929 1.000 0.909 CB 1.448 12 residues pruned to eliminate duplicates Z: 20 20.687 1.789 0.521 0.920 1.000 0.842 CA 1.228 20 residues pruned to eliminate duplicates Z: 33 32.352 1.993 0.791 0.703 0.969 0.688 CB 1.375 34 residues pruned to eliminate duplicates Z: 11 31.564 2.100 1.294 0.923 1.000 0.900 CB 1.456 11 residues pruned to eliminate duplicates Z: 12 31.607 2.092 1.398 0.877 0.909 0.636 CA 1.517 12 residues pruned to eliminate duplicates Z: 19 22.516 1.936 0.665 0.933 0.944 0.778 CB 1.217 19 residues pruned to eliminate duplicates Z: 9 4.553 1.743 0.495 0.489 0.625 0.625 N 0.999 Z: 10 2.934 1.340 1.039 0.377 0.444 0.444 CB 0.918 Z: 11 18.800 2.080 1.159 0.626 0.800 0.700 CA 1.470 11 residues pruned to eliminate duplicates Z: 24 33.327 2.024 1.063 0.663 0.957 0.739 CB 1.495 24 residues pruned to eliminate duplicates Z: 7 3.629 1.655 -0.242 0.733 0.833 0.833 C 1.149 Z: 45 49.388 2.197 1.147 0.671 0.932 0.682 CB 1.446 45 residues pruned to eliminate duplicates Z: 11 29.066 2.147 1.059 0.906 1.000 0.900 CA 1.478 11 residues pruned to eliminate duplicates Z: 20 24.047 1.919 0.585 0.932 1.000 0.842 CA 1.266 20 residues pruned to eliminate duplicates Z: 6 12.771 1.817 0.666 0.895 1.000 1.000 CB 1.352 6 residues pruned to eliminate duplicates Z: 8 7.296 1.799 1.020 0.486 0.714 0.714 CB 1.078 Z: 13 13.772 1.764 0.345 0.876 1.000 0.750 CA 1.217 13 residues pruned to eliminate duplicates Z: 11 31.520 2.220 1.142 0.924 1.000 1.000 CA 1.472 11 residues pruned to eliminate duplicates Z: 37 36.117 2.008 0.819 0.690 0.972 0.806 CB 1.424 37 residues pruned to eliminate duplicates Z: 10 21.633 1.973 1.004 0.856 1.000 0.667 CA 1.344 10 residues pruned to eliminate duplicates Z: 18 43.426 2.368 1.012 0.930 1.000 0.824 CA 1.545 18 residues pruned to eliminate duplicates Z: 21 32.870 2.127 0.694 0.875 0.950 0.850 CA 1.562 21 residues pruned to eliminate duplicates Z: 38 29.587 1.867 0.816 0.693 0.919 0.676 CB 1.308 38 residues pruned to eliminate duplicates Z: 37 33.108 2.044 0.951 0.492 0.972 0.583 CB 1.435 48 residues pruned to eliminate duplicates Z: 12 22.211 1.919 1.076 0.904 0.909 0.909 CB 1.317 12 residues pruned to eliminate duplicates Z: 19 19.886 2.121 0.662 0.546 0.778 0.500 CA 1.634 19 residues pruned to eliminate duplicates Z: 7 16.507 1.900 0.983 0.769 1.000 0.667 N 1.409 9 residues pruned to eliminate duplicates Z: 20 25.575 1.889 0.770 0.894 1.000 0.842 CA 1.259 20 residues pruned to eliminate duplicates Z: 108 71.870 2.172 1.067 0.595 0.953 0.692 CB 1.483 83 residues pruned to eliminate duplicates Z: 12 15.806 1.843 0.386 0.907 1.000 0.818 CB 1.326 12 residues pruned to eliminate duplicates Z: 11 25.585 2.218 1.076 0.877 1.000 0.800 CA 1.276 11 residues pruned to eliminate duplicates Z: 20 21.404 1.833 0.566 0.903 0.947 0.737 CB 1.287 20 residues pruned to eliminate duplicates Z: 19 10.245 1.887 0.462 0.300 0.833 0.389 CB 1.312 19 residues pruned to eliminate duplicates Z: 9 12.119 1.916 0.171 0.909 1.000 0.875 CB 1.355 9 residues pruned to eliminate duplicates Z: 47 35.004 2.036 0.805 0.530 0.935 0.587 CA 1.459 47 residues pruned to eliminate duplicates Z: 36 32.986 1.949 0.879 0.670 0.943 0.686 CB 1.380 36 residues pruned to eliminate duplicates Z: 61 43.553 2.106 0.970 0.546 0.867 0.650 CA 1.495 61 residues pruned to eliminate duplicates Z: 19 18.758 2.028 1.126 0.425 0.833 0.611 CA 1.330 19 residues pruned to eliminate duplicates Z: 12 22.662 2.245 0.681 0.854 0.909 0.909 CA 1.471 12 residues pruned to eliminate duplicates Z: 60 48.626 2.147 1.064 0.584 0.932 0.678 CB 1.414 60 residues pruned to eliminate duplicates Z: 49 26.644 2.045 0.869 0.342 0.812 0.500 CB 1.471 49 residues pruned to eliminate duplicates Z: 13 16.819 1.766 0.583 0.927 1.000 0.833 CA 1.217 13 residues pruned to eliminate duplicates Z: 8 7.651 1.702 0.786 0.596 0.857 0.571 CB 1.013 8 residues pruned to eliminate duplicates Z: 58 32.918 1.838 0.733 0.646 0.930 0.702 CB 1.284 58 residues pruned to eliminate duplicates Z: 7 3.860 1.797 -0.159 0.399 0.833 0.500 CA 1.392 Z: 11 17.398 1.977 0.651 0.888 1.000 0.700 CA 1.214 11 residues pruned to eliminate duplicates Z: 18 22.793 2.030 0.849 0.637 0.882 0.765 CA 1.468 18 residues pruned to eliminate duplicates Z: 22 38.269 2.246 1.041 0.841 0.952 0.762 CB 1.426 22 residues pruned to eliminate duplicates Z: 36 37.937 2.025 0.968 0.727 0.971 0.743 CB 1.350 37 residues pruned to eliminate duplicates Z: 40 26.947 1.941 0.454 0.659 0.949 0.692 CB 1.390 47 residues pruned to eliminate duplicates Z: 93 63.434 2.231 0.910 0.560 0.924 0.663 CB 1.586 93 residues pruned to eliminate duplicates Z: 39 29.924 1.899 0.632 0.655 0.974 0.605 CB 1.393 39 residues pruned to eliminate duplicates Z: 9 6.124 1.511 0.266 0.514 1.000 0.625 CB 1.116 Z: 76 50.316 2.146 0.888 0.501 0.920 0.653 CB 1.557 76 residues pruned to eliminate duplicates Z: 20 16.204 2.107 0.577 0.388 0.895 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 17 17.109 1.860 0.747 0.501 0.938 0.812 CA 1.403 25 residues pruned to eliminate duplicates Z: 9 6.869 1.746 0.264 0.530 0.875 0.750 CB 1.220 Z: 38 50.915 2.190 1.262 0.749 0.946 0.622 CB 1.430 38 residues pruned to eliminate duplicates Z: 48 34.065 2.047 0.765 0.568 0.894 0.660 CB 1.441 48 residues pruned to eliminate duplicates Z: 88 66.194 2.207 1.134 0.571 0.908 0.586 CB 1.549 88 residues pruned to eliminate duplicates Z: 102 63.306 2.175 0.816 0.588 0.950 0.673 CB 1.542 102 residues pruned to eliminate duplicates Z: 76 49.061 2.134 0.944 0.493 0.907 0.613 CB 1.516 76 residues pruned to eliminate duplicates Z: 37 34.563 2.032 0.780 0.730 0.972 0.861 CB 1.332 37 residues pruned to eliminate duplicates Z: 109 75.446 2.200 1.004 0.612 0.944 0.620 CB 1.568 109 residues pruned to eliminate duplicates Z: 16 18.745 2.006 0.740 0.561 0.933 0.533 CB 1.401 16 residues pruned to eliminate duplicates Z: 94 64.911 2.225 0.961 0.576 0.903 0.677 CB 1.587 94 residues pruned to eliminate duplicates Z: 126 61.763 2.140 0.708 0.572 0.928 0.624 CB 1.518 126 residues pruned to eliminate duplicates Z: 6 9.748 1.768 0.339 0.696 1.000 0.800 CB 1.540 9 residues pruned to eliminate duplicates Z: 19 27.365 2.075 0.818 0.608 1.000 0.667 CA 1.543 20 residues pruned to eliminate duplicates Z: 12 8.738 1.788 0.171 0.461 0.909 0.545 CA 1.440 8 residues pruned to eliminate duplicates Z: 11 15.038 1.926 0.317 0.928 1.000 0.700 CB 1.313 11 residues pruned to eliminate duplicates Z: 38 31.592 1.954 0.716 0.686 1.000 0.784 CB 1.306 38 residues pruned to eliminate duplicates Z: 45 37.393 2.056 1.005 0.535 0.886 0.614 CB 1.490 45 residues pruned to eliminate duplicates Z: 21 20.449 1.791 0.640 0.903 0.950 0.900 CA 1.168 21 residues pruned to eliminate duplicates Z: 8 4.200 1.654 0.701 0.444 0.571 0.429 CB 1.047 Z: 11 23.745 2.096 0.811 0.875 1.000 0.600 CB 1.439 11 residues pruned to eliminate duplicates Z: 19 31.371 2.112 0.912 0.866 0.944 0.611 CB 1.419 19 residues pruned to eliminate duplicates Z: 19 36.779 2.218 0.835 0.936 0.944 0.778 CA 1.571 19 residues pruned to eliminate duplicates Z: 23 12.900 1.865 0.997 0.345 0.818 0.455 CB 1.067 23 residues pruned to eliminate duplicates Z: 21 18.173 1.801 0.419 0.910 1.000 0.900 CB 1.127 21 residues pruned to eliminate duplicates Z: 37 27.355 2.103 0.822 0.460 0.833 0.556 CA 1.487 37 residues pruned to eliminate duplicates Z: 8 14.950 1.823 1.057 0.661 1.000 0.714 CB 1.298 Z: 7 7.288 1.675 0.493 0.629 0.833 0.500 N 1.264 7 residues pruned to eliminate duplicates Z: 14 15.376 1.895 0.980 0.467 0.923 0.615 CA 1.273 14 residues pruned to eliminate duplicates Z: 59 37.604 2.119 0.900 0.472 0.845 0.466 CB 1.493 59 residues pruned to eliminate duplicates Z: 19 39.510 2.163 1.211 0.895 1.000 0.889 CA 1.396 19 residues pruned to eliminate duplicates Z: 11 7.045 1.927 0.103 0.263 0.900 0.400 CB 1.526 11 residues pruned to eliminate duplicates Z: 9 4.717 1.480 0.855 0.483 0.875 0.500 CB 0.706 3 residues pruned to eliminate duplicates Z: 7 4.913 1.815 0.030 0.687 1.000 0.833 CB 0.904 Z: 60 46.521 2.180 0.813 0.569 0.915 0.593 CB 1.567 60 residues pruned to eliminate duplicates Z: 147 76.907 2.134 0.884 0.619 0.952 0.651 CB 1.486 147 residues pruned to eliminate duplicates Z: 17 25.981 2.007 0.688 0.929 1.000 0.938 CA 1.342 17 residues pruned to eliminate duplicates Z: 76 58.243 2.252 0.887 0.540 0.947 0.653 CB 1.608 76 residues pruned to eliminate duplicates Z: 62 46.847 2.149 0.860 0.534 0.918 0.590 CB 1.581 62 residues pruned to eliminate duplicates Z: 10 5.237 1.590 0.915 0.397 0.778 0.444 CB 0.822 9 residues pruned to eliminate duplicates Z: 18 22.194 2.000 0.982 0.606 0.941 0.647 CB 1.305 18 residues pruned to eliminate duplicates Z: 6 6.639 1.691 0.807 0.621 0.800 0.800 CB 1.084 Z: 7 6.093 1.349 0.952 0.387 1.000 0.333 CA 1.065 7 residues pruned to eliminate duplicates Z: 8 9.470 1.590 0.729 0.754 0.857 0.571 CA 1.211 8 residues pruned to eliminate duplicates Z: 33 27.634 1.916 0.758 0.671 0.938 0.750 CB 1.321 33 residues pruned to eliminate duplicates Z: 10 17.120 1.966 0.483 0.914 1.000 0.889 CB 1.384 10 residues pruned to eliminate duplicates Z: 7 2.918 1.649 0.111 0.340 0.833 0.667 CB 0.929 Z: 10 20.125 2.083 1.178 0.888 0.889 0.778 CA 1.198 10 residues pruned to eliminate duplicates Z: 33 49.973 2.239 1.151 0.759 0.969 0.781 CB 1.505 33 residues pruned to eliminate duplicates Z: 20 13.631 1.898 0.669 0.374 0.947 0.737 CB 1.192 20 residues pruned to eliminate duplicates Z: 11 22.444 1.994 0.709 0.908 1.000 1.000 CA 1.479 11 residues pruned to eliminate duplicates Z: 9 4.578 1.616 0.150 0.530 0.875 0.375 CB 0.966 5 residues pruned to eliminate duplicates Z: 19 22.423 2.057 0.920 0.600 0.944 0.778 CB 1.288 18 residues pruned to eliminate duplicates Z: 52 51.949 2.283 0.947 0.624 0.941 0.706 CB 1.547 52 residues pruned to eliminate duplicates Z: 6 5.814 1.656 1.030 0.475 0.800 0.400 CB 0.992 6 residues pruned to eliminate duplicates Z: 26 25.317 2.147 0.800 0.513 0.840 0.440 CB 1.539 26 residues pruned to eliminate duplicates Z: 7 12.579 1.967 0.514 0.837 1.000 0.667 CA 1.289 7 residues pruned to eliminate duplicates Z: 17 20.283 1.848 0.790 0.829 0.875 0.688 CA 1.318 17 residues pruned to eliminate duplicates Z: 114 61.755 2.084 0.801 0.574 0.965 0.690 CB 1.493 110 residues pruned to eliminate duplicates Z: 30 25.688 2.112 0.913 0.376 0.931 0.586 CB 1.447 30 residues pruned to eliminate duplicates Z: 108 74.209 2.211 1.063 0.608 0.916 0.645 CB 1.550 108 residues pruned to eliminate duplicates 6 1.171 1.323 -0.007 0.288 0.800 0.200 CB 0.632 ? Z: 53 43.273 2.196 0.894 0.485 0.904 0.500 CA 1.621 53 residues pruned to eliminate duplicates Z: 7 4.843 1.677 0.043 0.612 0.833 0.500 CB 1.220 Z: 18 17.670 2.026 0.632 0.487 1.000 0.765 CB 1.314 18 residues pruned to eliminate duplicates Z: 43 33.658 2.135 0.780 0.500 0.905 0.667 CB 1.510 43 residues pruned to eliminate duplicates Z: 6 8.120 1.754 0.064 0.887 1.000 1.000 C 1.403 6 residues pruned to eliminate duplicates Z: 26 24.400 2.205 0.716 0.527 0.840 0.600 CB 1.495 26 residues pruned to eliminate duplicates Z: 6 5.532 1.693 0.155 0.632 1.000 0.600 CB 1.117 Z: 7 8.254 1.638 0.442 0.703 1.000 0.833 CA 1.186 7 residues pruned to eliminate duplicates Z: 32 35.629 2.092 0.905 0.638 0.935 0.613 CA 1.508 32 residues pruned to eliminate duplicates Z: 32 40.222 2.025 0.982 0.773 1.000 0.710 CB 1.413 39 residues pruned to eliminate duplicates Z: 18 20.050 1.997 0.945 0.646 0.824 0.529 CA 1.327 18 residues pruned to eliminate duplicates Z: 8 11.930 1.772 0.520 0.716 1.000 1.000 CB 1.377 Z: 12 33.417 2.266 1.129 0.915 1.000 0.818 CA 1.476 12 residues pruned to eliminate duplicates Z: 34 33.853 2.143 0.852 0.505 0.909 0.485 CA 1.626 34 residues pruned to eliminate duplicates Z: 41 36.908 2.075 0.909 0.562 0.900 0.600 CB 1.542 41 residues pruned to eliminate duplicates Z: 25 25.467 2.039 0.831 0.453 1.000 0.667 CB 1.461 25 residues pruned to eliminate duplicates Z: 19 27.625 1.927 0.924 0.910 1.000 1.000 CB 1.246 19 residues pruned to eliminate duplicates Z: 9 3.072 1.276 0.723 0.314 0.625 0.500 CA 0.971 Z: 6 2.964 1.378 0.740 0.295 0.600 0.400 N 1.159 Z: 24 33.744 2.219 0.989 0.725 0.957 0.696 CB 1.361 24 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 148 B: 32 C: 108 CC for partial structure against native data = 49.45 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.511, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.722, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.737, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.743, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.745, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.745, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1816 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 409 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 45.658 2.421 0.882 0.936 1.000 0.824 CB 1.692 B: 11 37.846 2.496 0.838 0.903 1.000 0.700 CB 1.860 C: 18 51.508 2.412 1.179 0.945 1.000 0.588 CB 1.645 18 residues pruned to eliminate duplicates D: 18 44.855 2.420 0.835 0.930 1.000 0.941 CB 1.714 18 residues pruned to eliminate duplicates E: 9 22.628 2.276 1.002 0.891 0.750 0.625 CA 1.683 9 residues pruned to eliminate duplicates F: 12 26.651 2.160 1.105 0.881 0.909 0.727 CA 1.408 G: 12 24.991 2.135 1.272 0.826 0.909 0.727 CA 1.289 12 residues pruned to eliminate duplicates H: 13 21.297 2.246 0.684 0.852 0.833 0.417 CB 1.443 I: 146 77.731 2.194 0.828 0.593 0.945 0.669 CB 1.558 41 residues pruned to eliminate duplicates J: 48 39.597 2.203 0.745 0.528 0.894 0.638 CB 1.636 K: 12 34.266 2.379 0.941 0.894 1.000 0.636 CA 1.605 12 residues pruned to eliminate duplicates L: 17 17.378 2.248 -0.067 0.877 1.000 0.875 CA 1.503 17 residues pruned to eliminate duplicates M: 13 29.360 2.257 0.955 0.863 0.917 0.583 CA 1.537 13 residues pruned to eliminate duplicates N: 12 21.208 2.077 0.477 0.908 0.909 0.818 CA 1.629 12 residues pruned to eliminate duplicates O: 20 31.237 2.298 0.491 0.859 0.947 0.789 CA 1.625 20 residues pruned to eliminate duplicates P: 11 29.226 2.285 0.852 0.903 1.000 0.900 CA 1.556 11 residues pruned to eliminate duplicates Q: 12 29.521 2.241 0.758 0.914 1.000 0.727 CA 1.599 12 residues pruned to eliminate duplicates R: 19 45.386 2.307 0.982 0.953 1.000 0.667 CB 1.609 19 residues pruned to eliminate duplicates S: 9 20.145 2.383 0.407 0.874 1.000 0.750 CA 1.545 12 residues pruned to eliminate duplicates T: 18 39.619 2.458 0.821 0.931 0.941 0.647 CA 1.594 U: 17 42.760 2.433 1.037 0.937 0.938 0.562 CB 1.600 17 residues pruned to eliminate duplicates V: 11 34.046 2.493 0.745 0.903 1.000 0.800 CA 1.764 12 residues pruned to eliminate duplicates W: 19 35.234 2.260 0.709 0.877 0.944 0.778 CB 1.653 19 residues pruned to eliminate duplicates X: 19 40.790 2.356 1.055 0.941 1.000 0.889 CA 1.378 19 residues pruned to eliminate duplicates Y: 19 50.580 2.349 1.369 0.926 0.944 0.556 CB 1.591 18 residues pruned to eliminate duplicates Z: 11 33.426 2.332 1.233 0.914 1.000 0.700 CA 1.435 11 residues pruned to eliminate duplicates Z: 19 41.459 2.374 0.881 0.938 0.944 0.833 CB 1.612 19 residues pruned to eliminate duplicates Z: 24 18.764 2.054 0.604 0.408 0.870 0.391 CA 1.504 24 residues pruned to eliminate duplicates Z: 37 41.432 2.205 0.963 0.594 0.917 0.667 CB 1.591 37 residues pruned to eliminate duplicates Z: 20 39.717 2.296 0.947 0.908 0.947 0.895 CA 1.528 20 residues pruned to eliminate duplicates Z: 35 43.789 2.256 0.869 0.592 0.971 0.794 CA 1.680 35 residues pruned to eliminate duplicates Z: 13 19.711 1.982 0.422 0.898 1.000 0.917 CA 1.445 13 residues pruned to eliminate duplicates Z: 20 44.529 2.302 1.246 0.891 0.947 0.368 CB 1.499 20 residues pruned to eliminate duplicates Z: 11 33.272 2.382 0.947 0.898 0.900 0.700 CB 1.802 11 residues pruned to eliminate duplicates Z: 35 40.379 2.182 0.903 0.558 0.941 0.588 CA 1.675 35 residues pruned to eliminate duplicates Z: 12 22.338 2.142 1.016 0.875 0.909 0.636 CA 1.248 12 residues pruned to eliminate duplicates Z: 26 28.281 1.994 0.768 0.607 0.960 0.640 CB 1.511 26 residues pruned to eliminate duplicates Z: 18 48.770 2.414 1.069 0.938 1.000 0.824 CB 1.647 18 residues pruned to eliminate duplicates Z: 18 30.816 2.376 0.530 0.907 1.000 0.765 CA 1.462 18 residues pruned to eliminate duplicates Z: 18 44.713 2.443 1.171 0.914 0.941 0.824 CA 1.536 18 residues pruned to eliminate duplicates Z: 12 27.379 2.340 0.599 0.901 1.000 0.727 CA 1.575 11 residues pruned to eliminate duplicates Z: 19 30.350 2.264 0.416 0.911 1.000 0.889 CA 1.581 19 residues pruned to eliminate duplicates Z: 76 52.492 2.234 0.749 0.534 0.907 0.560 CB 1.654 59 residues pruned to eliminate duplicates Z: 12 20.261 2.067 0.332 0.930 1.000 0.909 CA 1.552 12 residues pruned to eliminate duplicates Z: 19 28.994 1.996 0.810 0.914 1.000 0.889 CA 1.338 Z: 9 12.115 1.830 0.998 0.429 1.000 0.625 CB 1.261 9 residues pruned to eliminate duplicates Z: 109 70.849 2.240 0.870 0.574 0.935 0.593 CA 1.621 95 residues pruned to eliminate duplicates Z: 19 49.278 2.276 1.325 0.898 1.000 0.389 CA 1.570 19 residues pruned to eliminate duplicates Z: 18 50.813 2.413 1.233 0.929 0.941 0.765 CB 1.701 18 residues pruned to eliminate duplicates Z: 19 30.884 2.305 0.618 0.909 0.944 0.889 CA 1.466 19 residues pruned to eliminate duplicates Z: 37 36.668 2.172 0.763 0.569 0.944 0.639 CA 1.581 37 residues pruned to eliminate duplicates Z: 18 49.027 2.442 0.996 0.951 1.000 0.824 CB 1.682 18 residues pruned to eliminate duplicates Z: 11 37.202 2.485 0.950 0.895 0.900 0.500 CA 1.934 11 residues pruned to eliminate duplicates Z: 108 70.659 2.264 0.896 0.571 0.935 0.607 CB 1.590 108 residues pruned to eliminate duplicates Z: 13 19.007 1.993 0.553 0.900 0.917 0.833 CA 1.382 13 residues pruned to eliminate duplicates Z: 37 33.860 2.184 0.772 0.546 0.861 0.583 CB 1.618 37 residues pruned to eliminate duplicates Z: 20 37.118 2.301 1.163 0.874 0.895 0.421 CB 1.393 20 residues pruned to eliminate duplicates Z: 20 41.241 2.230 1.021 0.947 0.947 0.632 CB 1.531 20 residues pruned to eliminate duplicates Z: 18 12.211 1.847 0.705 0.315 0.941 0.353 CB 1.227 18 residues pruned to eliminate duplicates Z: 11 22.670 2.024 0.834 0.862 1.000 0.900 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 24.095 2.075 0.488 0.924 1.000 1.000 CA 1.652 12 residues pruned to eliminate duplicates Z: 37 38.257 2.201 0.790 0.583 0.944 0.639 CB 1.581 37 residues pruned to eliminate duplicates Z: 19 43.084 2.266 1.128 0.931 1.000 0.722 CB 1.472 19 residues pruned to eliminate duplicates Z: 22 25.758 2.006 0.653 0.589 1.000 0.524 CB 1.557 22 residues pruned to eliminate duplicates Z: 19 31.055 2.057 0.921 0.913 1.000 0.500 CA 1.312 19 residues pruned to eliminate duplicates Z: 73 45.309 2.101 0.850 0.440 0.917 0.569 CB 1.595 73 residues pruned to eliminate duplicates Z: 18 38.363 2.109 1.100 0.945 1.000 0.824 CA 1.454 18 residues pruned to eliminate duplicates Z: 20 29.157 1.936 0.890 0.909 0.947 0.474 CB 1.370 20 residues pruned to eliminate duplicates Z: 41 40.166 2.120 1.013 0.584 0.875 0.650 CA 1.569 41 residues pruned to eliminate duplicates Z: 12 28.851 2.366 0.739 0.907 0.909 0.727 CA 1.653 12 residues pruned to eliminate duplicates Z: 12 28.374 2.320 0.884 0.882 0.909 0.727 CA 1.558 12 residues pruned to eliminate duplicates Z: 12 33.790 2.118 1.540 0.910 1.000 0.727 CA 1.344 12 residues pruned to eliminate duplicates Z: 11 27.779 2.193 0.953 0.908 1.000 0.900 CA 1.456 11 residues pruned to eliminate duplicates Z: 17 48.211 2.435 1.072 0.942 1.000 0.625 CB 1.656 17 residues pruned to eliminate duplicates Z: 107 66.622 2.242 0.836 0.574 0.906 0.651 CB 1.617 107 residues pruned to eliminate duplicates Z: 27 24.898 2.154 0.725 0.379 0.962 0.538 CA 1.555 27 residues pruned to eliminate duplicates Z: 12 17.484 1.930 0.466 0.910 1.000 0.818 CA 1.321 12 residues pruned to eliminate duplicates Z: 11 34.860 2.473 1.110 0.902 0.900 0.800 CA 1.674 11 residues pruned to eliminate duplicates Z: 7 6.983 1.872 0.022 0.716 0.833 0.833 C 1.472 Z: 18 49.748 2.420 1.146 0.913 1.000 0.412 CA 1.644 18 residues pruned to eliminate duplicates Z: 36 34.071 2.144 0.669 0.567 0.914 0.714 CB 1.650 36 residues pruned to eliminate duplicates Z: 38 34.122 2.107 0.969 0.556 0.892 0.622 CA 1.436 38 residues pruned to eliminate duplicates Z: 77 53.358 2.200 0.868 0.502 0.908 0.592 CA 1.638 77 residues pruned to eliminate duplicates Z: 38 30.091 2.008 0.482 0.717 0.973 0.784 CB 1.405 39 residues pruned to eliminate duplicates Z: 12 26.348 2.339 0.633 0.899 0.909 0.818 CA 1.636 12 residues pruned to eliminate duplicates Z: 12 16.553 1.929 0.284 0.928 1.000 0.818 CA 1.412 12 residues pruned to eliminate duplicates Z: 11 17.365 1.999 0.400 0.901 0.900 0.800 CA 1.556 11 residues pruned to eliminate duplicates Z: 11 34.302 2.443 0.785 0.893 1.000 0.800 CA 1.786 11 residues pruned to eliminate duplicates Z: 24 30.748 2.094 0.717 0.630 0.957 0.739 CA 1.650 24 residues pruned to eliminate duplicates Z: 12 30.892 2.344 0.797 0.912 0.909 0.455 CB 1.723 12 residues pruned to eliminate duplicates Z: 19 48.340 2.313 1.205 0.916 1.000 0.667 CB 1.578 19 residues pruned to eliminate duplicates Z: 38 30.304 1.959 0.687 0.692 0.973 0.622 CB 1.300 38 residues pruned to eliminate duplicates Z: 12 18.787 1.907 0.494 0.905 1.000 0.909 CA 1.416 12 residues pruned to eliminate duplicates Z: 7 8.858 1.668 0.500 0.777 0.833 0.667 CA 1.358 Z: 12 33.064 2.172 1.358 0.893 0.909 0.909 CA 1.537 12 residues pruned to eliminate duplicates Z: 20 35.998 1.958 1.229 0.904 1.000 0.421 CB 1.347 19 residues pruned to eliminate duplicates Z: 37 32.339 2.022 0.621 0.690 1.000 0.778 CB 1.381 37 residues pruned to eliminate duplicates Z: 12 18.253 1.954 0.386 0.933 1.000 0.909 CA 1.418 12 residues pruned to eliminate duplicates Z: 19 33.809 1.977 1.179 0.886 0.944 0.444 CA 1.413 20 residues pruned to eliminate duplicates Z: 108 76.257 2.272 0.904 0.616 0.935 0.645 CB 1.634 108 residues pruned to eliminate duplicates Z: 19 44.260 2.293 1.248 0.914 0.944 0.556 CB 1.515 19 residues pruned to eliminate duplicates Z: 12 16.942 1.939 0.415 0.918 0.909 0.818 CA 1.444 12 residues pruned to eliminate duplicates Z: 18 28.118 1.990 0.802 0.946 1.000 0.647 CB 1.316 18 residues pruned to eliminate duplicates Z: 8 7.189 1.816 0.851 0.458 0.714 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 13 25.838 2.231 0.876 0.872 1.000 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 20 42.436 2.291 1.132 0.924 0.947 0.684 CA 1.478 20 residues pruned to eliminate duplicates Z: 78 54.279 2.240 0.765 0.525 0.935 0.675 CB 1.632 78 residues pruned to eliminate duplicates Z: 11 22.423 2.033 1.122 0.843 0.900 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 20 44.862 2.236 1.275 0.896 1.000 0.526 CA 1.449 20 residues pruned to eliminate duplicates Z: 11 31.276 2.332 1.074 0.895 0.900 0.500 CA 1.629 11 residues pruned to eliminate duplicates Z: 12 24.448 2.096 0.489 0.938 1.000 1.000 CA 1.642 12 residues pruned to eliminate duplicates Z: 36 37.106 2.082 0.850 0.737 0.914 0.657 CB 1.440 26 residues pruned to eliminate duplicates Z: 12 26.534 2.062 0.689 0.886 1.000 0.636 CA 1.658 12 residues pruned to eliminate duplicates Z: 103 63.705 2.202 0.861 0.550 0.922 0.598 CB 1.590 103 residues pruned to eliminate duplicates Z: 12 19.932 1.923 0.527 0.911 1.000 0.818 CA 1.450 12 residues pruned to eliminate duplicates Z: 27 32.166 2.060 0.883 0.609 0.962 0.769 CA 1.525 27 residues pruned to eliminate duplicates Z: 10 29.776 2.225 1.338 0.923 0.889 0.889 CB 1.509 10 residues pruned to eliminate duplicates Z: 7 5.299 1.594 0.550 0.522 0.667 0.500 N 1.286 Z: 37 21.814 1.925 0.361 0.687 0.917 0.778 CB 1.276 37 residues pruned to eliminate duplicates Z: 19 21.695 2.021 0.377 0.906 0.944 0.833 CB 1.384 19 residues pruned to eliminate duplicates Z: 11 25.131 2.070 0.992 0.903 1.000 0.900 CA 1.373 11 residues pruned to eliminate duplicates Z: 11 24.004 2.010 1.119 0.883 1.000 0.800 CA 1.289 11 residues pruned to eliminate duplicates Z: 13 34.207 2.284 0.965 0.892 1.000 0.667 CA 1.581 13 residues pruned to eliminate duplicates Z: 20 46.417 2.268 1.308 0.937 1.000 0.368 CA 1.416 20 residues pruned to eliminate duplicates Z: 7 9.278 1.745 0.577 0.782 0.833 0.667 CA 1.288 7 residues pruned to eliminate duplicates Z: 33 31.246 2.259 0.670 0.523 0.906 0.625 CA 1.579 33 residues pruned to eliminate duplicates Z: 19 21.036 1.957 0.332 0.948 1.000 0.778 CB 1.314 19 residues pruned to eliminate duplicates Z: 18 32.647 2.069 0.869 0.944 1.000 0.706 CA 1.418 18 residues pruned to eliminate duplicates Z: 109 66.039 2.230 0.832 0.589 0.898 0.620 CB 1.590 109 residues pruned to eliminate duplicates Z: 12 11.449 1.820 0.655 0.526 0.909 0.545 CB 1.229 Z: 18 18.086 2.084 0.443 0.569 0.941 0.706 CB 1.450 18 residues pruned to eliminate duplicates Z: 15 30.833 2.149 0.917 0.895 1.000 0.500 CB 1.434 15 residues pruned to eliminate duplicates Z: 19 49.187 2.353 1.119 0.949 1.000 0.556 CB 1.605 19 residues pruned to eliminate duplicates Z: 19 50.025 2.383 1.331 0.928 1.000 0.500 CA 1.486 19 residues pruned to eliminate duplicates Z: 20 36.785 2.242 0.907 0.896 0.947 0.579 CA 1.492 20 residues pruned to eliminate duplicates Z: 19 30.209 1.988 0.917 0.918 1.000 0.500 CB 1.318 19 residues pruned to eliminate duplicates Z: 10 25.834 2.215 1.259 0.894 1.000 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 39 27.164 1.952 0.476 0.697 0.974 0.711 CB 1.312 39 residues pruned to eliminate duplicates Z: 61 55.085 2.222 0.967 0.576 0.950 0.600 CA 1.592 61 residues pruned to eliminate duplicates Z: 6 10.864 1.878 0.366 0.797 1.000 0.800 CA 1.459 6 residues pruned to eliminate duplicates Z: 28 31.555 2.259 0.681 0.507 0.926 0.556 CB 1.716 35 residues pruned to eliminate duplicates Z: 108 75.467 2.269 0.933 0.604 0.935 0.645 CB 1.613 108 residues pruned to eliminate duplicates Z: 19 23.068 2.016 0.444 0.897 1.000 0.889 CB 1.336 19 residues pruned to eliminate duplicates Z: 109 75.862 2.254 0.924 0.604 0.944 0.648 CA 1.615 108 residues pruned to eliminate duplicates Z: 85 46.696 2.090 0.608 0.574 0.952 0.655 CB 1.482 83 residues pruned to eliminate duplicates Z: 87 51.619 2.066 0.705 0.597 0.942 0.698 CB 1.529 87 residues pruned to eliminate duplicates Z: 12 22.483 2.092 0.454 0.930 1.000 0.909 CA 1.557 13 residues pruned to eliminate duplicates Z: 6 6.017 1.323 0.581 0.774 1.000 0.400 N 1.010 6 residues pruned to eliminate duplicates Z: 15 20.107 1.800 0.617 0.874 1.000 0.714 CA 1.343 15 residues pruned to eliminate duplicates Z: 11 22.521 2.025 1.151 0.886 0.900 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 109 75.116 2.261 0.901 0.605 0.926 0.630 CB 1.644 109 residues pruned to eliminate duplicates Z: 49 38.413 2.200 0.913 0.476 0.854 0.562 CB 1.580 49 residues pruned to eliminate duplicates Z: 32 30.544 2.055 0.531 0.759 1.000 0.806 CB 1.385 32 residues pruned to eliminate duplicates Z: 13 16.634 1.870 0.392 0.916 1.000 0.667 CA 1.303 13 residues pruned to eliminate duplicates Z: 11 9.388 1.831 0.397 0.441 0.800 0.500 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 25.254 2.020 1.267 0.908 1.000 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 76 51.661 2.240 0.719 0.518 0.920 0.560 CB 1.654 76 residues pruned to eliminate duplicates Z: 10 26.090 2.196 1.162 0.887 1.000 0.778 CB 1.321 10 residues pruned to eliminate duplicates Z: 12 23.058 1.995 0.861 0.896 1.000 0.909 CA 1.342 12 residues pruned to eliminate duplicates Z: 35 33.608 1.985 0.799 0.694 0.971 0.735 CA 1.392 35 residues pruned to eliminate duplicates Z: 37 38.375 2.044 0.873 0.715 0.972 0.639 CB 1.414 36 residues pruned to eliminate duplicates Z: 6 4.185 1.703 -0.218 0.472 1.000 0.600 CB 1.446 Z: 10 20.650 2.462 0.582 0.807 0.778 0.556 CA 1.739 10 residues pruned to eliminate duplicates Z: 75 50.388 2.220 0.732 0.507 0.905 0.635 CA 1.670 75 residues pruned to eliminate duplicates Z: 10 25.041 2.250 1.016 0.902 0.889 0.889 CB 1.476 10 residues pruned to eliminate duplicates Z: 12 20.862 1.935 0.649 0.927 1.000 0.545 CA 1.381 12 residues pruned to eliminate duplicates Z: 49 36.096 2.156 0.687 0.493 0.917 0.542 CA 1.573 49 residues pruned to eliminate duplicates Z: 7 11.045 1.883 0.521 0.803 0.833 0.667 CA 1.450 7 residues pruned to eliminate duplicates Z: 22 19.858 2.231 0.449 0.535 0.810 0.476 CA 1.599 22 residues pruned to eliminate duplicates Z: 108 74.067 2.259 0.861 0.620 0.925 0.673 CB 1.644 108 residues pruned to eliminate duplicates Z: 10 16.669 1.766 1.033 0.633 0.889 0.667 CB 1.537 Z: 19 43.733 2.316 1.064 0.881 1.000 0.611 CA 1.561 19 residues pruned to eliminate duplicates Z: 108 74.846 2.258 0.883 0.605 0.953 0.701 CA 1.615 108 residues pruned to eliminate duplicates Z: 47 35.681 2.197 0.676 0.471 0.913 0.609 CB 1.612 47 residues pruned to eliminate duplicates Z: 71 50.176 2.069 0.820 0.613 0.971 0.700 CB 1.473 71 residues pruned to eliminate duplicates Z: 24 30.912 2.108 0.744 0.655 0.957 0.696 CA 1.587 24 residues pruned to eliminate duplicates Z: 8 9.761 1.440 0.685 0.847 1.000 0.857 C 1.129 8 residues pruned to eliminate duplicates Z: 40 46.168 2.248 0.984 0.651 0.974 0.564 CB 1.478 40 residues pruned to eliminate duplicates Z: 20 20.707 1.974 0.405 0.920 1.000 0.895 CA 1.206 20 residues pruned to eliminate duplicates Z: 35 36.212 2.067 0.830 0.697 0.971 0.618 CB 1.413 36 residues pruned to eliminate duplicates Z: 13 17.229 1.877 0.504 0.916 1.000 0.833 CA 1.244 13 residues pruned to eliminate duplicates Z: 34 29.770 1.954 0.648 0.702 1.000 0.545 CB 1.339 34 residues pruned to eliminate duplicates Z: 38 33.476 1.995 0.664 0.700 0.973 0.649 CB 1.420 38 residues pruned to eliminate duplicates Z: 8 13.652 1.785 0.554 0.907 1.000 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 11 26.020 2.125 0.659 0.899 1.000 1.000 CA 1.668 11 residues pruned to eliminate duplicates Z: 109 74.334 2.272 0.910 0.611 0.917 0.667 CB 1.619 109 residues pruned to eliminate duplicates Z: 19 24.922 2.011 0.565 0.906 1.000 0.889 CB 1.327 19 residues pruned to eliminate duplicates Z: 66 49.329 2.262 0.863 0.485 0.908 0.631 CB 1.624 66 residues pruned to eliminate duplicates 6 1.775 1.521 0.044 0.364 0.600 0.400 O 0.965 ? Z: 108 68.616 2.220 0.868 0.567 0.916 0.636 CB 1.637 109 residues pruned to eliminate duplicates Z: 61 40.404 1.957 0.554 0.697 0.983 0.733 CA 1.457 61 residues pruned to eliminate duplicates Z: 20 26.558 1.927 0.948 0.906 0.947 0.421 CB 1.219 20 residues pruned to eliminate duplicates Z: 12 6.644 1.742 0.211 0.480 0.727 0.636 CB 1.333 12 residues pruned to eliminate duplicates Z: 7 7.170 1.777 0.439 0.597 0.833 0.833 CB 1.252 Z: 33 33.153 2.033 0.695 0.730 0.969 0.656 CB 1.426 33 residues pruned to eliminate duplicates Z: 7 5.106 1.612 0.007 0.456 1.000 0.667 CB 1.343 Z: 8 9.071 1.651 0.737 0.597 0.857 0.857 CB 1.272 8 residues pruned to eliminate duplicates Z: 12 15.827 2.065 0.388 0.920 1.000 1.000 CA 1.172 12 residues pruned to eliminate duplicates Z: 48 38.897 2.177 0.719 0.518 0.894 0.660 CA 1.666 48 residues pruned to eliminate duplicates Z: 7 3.893 1.575 0.399 0.629 0.833 0.667 CA 0.766 7 residues pruned to eliminate duplicates Z: 74 54.756 2.259 0.799 0.593 0.918 0.534 CB 1.572 74 residues pruned to eliminate duplicates Z: 11 26.633 2.114 1.091 0.911 1.000 0.600 CB 1.350 11 residues pruned to eliminate duplicates Z: 12 18.401 1.879 0.529 0.908 1.000 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 18 36.072 2.373 0.632 0.909 1.000 0.706 CB 1.603 18 residues pruned to eliminate duplicates Z: 109 76.491 2.271 0.896 0.606 0.944 0.657 CA 1.636 109 residues pruned to eliminate duplicates Z: 16 11.603 1.946 0.432 0.366 0.933 0.533 CA 1.331 16 residues pruned to eliminate duplicates Z: 7 8.667 1.807 0.887 0.655 0.833 0.667 N 1.078 Z: 19 30.462 2.045 0.962 0.898 0.944 0.611 CA 1.355 19 residues pruned to eliminate duplicates Z: 53 54.752 2.271 1.059 0.622 0.923 0.673 CB 1.568 53 residues pruned to eliminate duplicates Z: 6 10.908 1.823 0.283 0.855 1.000 1.000 O 1.540 6 residues pruned to eliminate duplicates Z: 7 7.272 1.570 0.508 0.765 1.000 0.667 N 0.991 Z: 21 31.360 2.045 0.820 0.897 1.000 0.950 CA 1.349 21 residues pruned to eliminate duplicates Z: 6 2.657 1.598 0.166 0.380 0.600 0.600 CA 1.208 Z: 90 52.268 2.125 0.770 0.516 0.933 0.618 CB 1.555 90 residues pruned to eliminate duplicates Z: 17 38.081 2.125 1.139 0.949 1.000 0.875 CA 1.446 17 residues pruned to eliminate duplicates Z: 21 40.081 2.140 0.976 0.867 1.000 0.750 CB 1.550 21 residues pruned to eliminate duplicates Z: 110 72.630 2.247 0.896 0.610 0.945 0.688 CB 1.557 110 residues pruned to eliminate duplicates Z: 11 4.965 1.822 0.276 0.191 0.800 0.400 CB 1.222 11 residues pruned to eliminate duplicates Z: 19 12.875 1.899 -0.015 0.910 0.944 0.778 CB 1.218 19 residues pruned to eliminate duplicates Z: 36 34.110 2.069 0.715 0.735 0.943 0.714 CB 1.395 36 residues pruned to eliminate duplicates Z: 24 17.986 1.849 0.811 0.491 0.913 0.348 CB 1.238 24 residues pruned to eliminate duplicates 6 1.298 1.034 1.013 0.287 0.600 0.600 CB 0.591 ? Z: 11 4.013 1.642 0.689 0.249 0.600 0.400 CB 1.018 11 residues pruned to eliminate duplicates Z: 11 24.721 2.059 0.930 0.897 1.000 0.900 CB 1.408 11 residues pruned to eliminate duplicates Z: 145 77.549 2.185 0.814 0.613 0.938 0.660 CB 1.562 145 residues pruned to eliminate duplicates Z: 6 9.408 1.682 0.775 0.792 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 8 3.371 1.663 0.369 0.421 1.000 0.571 CB 0.608 6 residues pruned to eliminate duplicates Z: 107 76.353 2.251 0.936 0.622 0.925 0.575 CB 1.640 107 residues pruned to eliminate duplicates Z: 9 4.120 1.768 -0.080 0.397 1.000 0.250 CB 0.998 6 residues pruned to eliminate duplicates Z: 7 3.732 1.532 0.292 0.449 0.833 0.500 CB 0.973 Z: 19 18.933 2.005 0.238 0.917 1.000 0.889 CA 1.268 19 residues pruned to eliminate duplicates Z: 8 4.966 1.514 -0.030 0.726 0.857 0.857 CB 1.217 10 residues pruned to eliminate duplicates Z: 109 64.216 2.239 0.827 0.558 0.898 0.546 CB 1.589 109 residues pruned to eliminate duplicates Z: 53 40.704 2.109 0.871 0.628 0.885 0.500 CB 1.434 53 residues pruned to eliminate duplicates Z: 27 35.221 2.253 0.925 0.677 0.962 0.769 CA 1.408 27 residues pruned to eliminate duplicates Z: 36 35.256 2.059 0.839 0.710 0.914 0.800 CB 1.422 36 residues pruned to eliminate duplicates Z: 31 35.990 2.189 0.722 0.620 0.933 0.833 CA 1.668 31 residues pruned to eliminate duplicates Z: 12 15.569 1.876 0.397 0.877 0.909 0.545 CA 1.432 12 residues pruned to eliminate duplicates Z: 8 7.218 1.733 0.497 0.484 0.857 0.714 CB 1.248 Z: 98 64.547 2.237 0.831 0.560 0.948 0.629 CB 1.591 98 residues pruned to eliminate duplicates Z: 45 38.377 2.123 0.813 0.520 0.932 0.636 CA 1.581 45 residues pruned to eliminate duplicates Z: 53 55.148 2.241 1.054 0.636 0.923 0.654 CB 1.584 53 residues pruned to eliminate duplicates Z: 10 23.960 2.355 1.139 0.886 0.778 0.778 CB 1.470 10 residues pruned to eliminate duplicates Z: 7 4.166 1.732 -0.044 0.644 1.000 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 10 20.408 2.070 0.497 0.931 1.000 0.667 CA 1.534 10 residues pruned to eliminate duplicates Z: 20 23.592 2.021 0.876 0.597 0.947 0.474 CB 1.373 20 residues pruned to eliminate duplicates Z: 18 23.963 2.081 0.539 0.921 1.000 1.000 CA 1.277 18 residues pruned to eliminate duplicates Z: 6 5.181 1.382 0.821 0.547 1.000 0.400 N 0.880 6 residues pruned to eliminate duplicates Z: 8 6.773 1.835 0.337 0.407 0.857 0.571 CA 1.342 8 residues pruned to eliminate duplicates Z: 11 17.863 2.014 0.263 0.925 1.000 0.800 CB 1.558 11 residues pruned to eliminate duplicates Z: 11 6.451 1.570 0.659 0.457 0.900 0.700 CB 0.909 Z: 8 9.247 1.758 0.165 0.869 1.000 0.714 CB 1.246 8 residues pruned to eliminate duplicates Z: 18 21.809 1.977 0.424 0.921 1.000 0.824 CB 1.323 18 residues pruned to eliminate duplicates Z: 18 22.869 2.033 0.921 0.673 0.882 0.294 CB 1.373 18 residues pruned to eliminate duplicates Z: 22 24.613 1.956 0.525 0.843 1.000 0.905 CB 1.340 22 residues pruned to eliminate duplicates Z: 19 35.882 2.258 0.712 0.908 1.000 0.778 CB 1.554 19 residues pruned to eliminate duplicates Z: 19 19.769 1.967 0.441 0.889 0.944 0.722 CB 1.253 19 residues pruned to eliminate duplicates Z: 15 8.536 1.772 0.368 0.361 0.786 0.429 CB 1.392 15 residues pruned to eliminate duplicates Z: 19 14.715 2.036 0.640 0.349 0.833 0.667 CB 1.469 19 residues pruned to eliminate duplicates Z: 48 43.044 2.245 0.823 0.526 0.936 0.511 CB 1.596 48 residues pruned to eliminate duplicates Z: 76 53.475 2.240 0.802 0.537 0.907 0.707 CB 1.627 76 residues pruned to eliminate duplicates Z: 18 22.877 2.072 0.418 0.922 1.000 0.941 CA 1.328 18 residues pruned to eliminate duplicates Z: 13 8.585 1.985 0.314 0.429 0.917 0.583 CB 1.115 13 residues pruned to eliminate duplicates Z: 19 22.527 2.024 0.649 0.929 0.944 0.833 CA 1.179 19 residues pruned to eliminate duplicates Z: 39 24.680 1.916 0.406 0.667 0.921 0.816 CA 1.383 39 residues pruned to eliminate duplicates Z: 42 27.163 1.910 0.497 0.662 0.951 0.780 CB 1.342 42 residues pruned to eliminate duplicates Z: 7 6.786 1.808 0.269 0.705 0.833 0.500 CA 1.203 7 residues pruned to eliminate duplicates Z: 18 42.661 2.287 1.023 0.934 1.000 0.765 CB 1.560 18 residues pruned to eliminate duplicates Z: 19 20.734 2.024 0.458 0.899 1.000 0.944 CA 1.184 19 residues pruned to eliminate duplicates Z: 9 3.084 1.470 0.575 0.377 0.625 0.375 CB 0.859 9 residues pruned to eliminate duplicates Z: 19 23.241 2.001 0.481 0.897 1.000 0.722 CA 1.323 19 residues pruned to eliminate duplicates Z: 34 37.393 2.063 0.919 0.646 0.970 0.636 CA 1.480 34 residues pruned to eliminate duplicates Z: 36 32.696 2.001 0.753 0.718 0.943 0.686 CB 1.372 36 residues pruned to eliminate duplicates Z: 19 45.445 2.281 1.219 0.891 1.000 0.611 CA 1.521 19 residues pruned to eliminate duplicates Z: 8 3.165 1.629 0.002 0.693 0.714 0.429 CB 0.860 8 residues pruned to eliminate duplicates Z: 16 16.725 1.839 0.651 0.826 0.933 0.333 CB 1.149 16 residues pruned to eliminate duplicates Z: 18 20.921 2.281 0.654 0.598 0.765 0.353 CA 1.602 18 residues pruned to eliminate duplicates Z: 53 37.958 2.165 0.693 0.468 0.962 0.615 CB 1.544 53 residues pruned to eliminate duplicates Z: 15 10.522 1.679 0.717 0.473 0.786 0.500 CB 1.276 15 residues pruned to eliminate duplicates Z: 9 11.389 1.815 0.157 0.896 1.000 1.000 CB 1.374 9 residues pruned to eliminate duplicates Z: 41 33.215 2.120 0.649 0.584 0.875 0.700 CA 1.583 41 residues pruned to eliminate duplicates Z: 68 53.455 2.246 0.850 0.565 0.910 0.567 CA 1.620 68 residues pruned to eliminate duplicates Z: 26 32.492 1.983 0.830 0.788 1.000 0.600 CA 1.390 26 residues pruned to eliminate duplicates Z: 30 26.816 2.131 0.773 0.511 0.931 0.655 CB 1.401 30 residues pruned to eliminate duplicates Z: 6 2.604 1.279 0.024 0.483 1.000 0.600 CB 0.904 Z: 20 23.855 2.142 0.672 0.885 0.947 0.842 CA 1.165 20 residues pruned to eliminate duplicates Z: 18 32.326 2.091 1.310 0.700 0.941 0.647 CB 1.437 18 residues pruned to eliminate duplicates Z: 6 8.006 1.792 0.329 0.785 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 32 37.819 2.061 0.776 0.775 1.000 0.613 CB 1.455 32 residues pruned to eliminate duplicates Z: 20 24.242 1.958 0.657 0.918 1.000 0.895 CA 1.209 20 residues pruned to eliminate duplicates Z: 75 51.547 2.239 0.806 0.510 0.892 0.662 CA 1.645 75 residues pruned to eliminate duplicates Z: 8 10.618 1.837 0.633 0.591 0.857 0.714 N 1.431 8 residues pruned to eliminate duplicates Z: 19 28.173 1.999 0.725 0.928 1.000 1.000 CA 1.349 19 residues pruned to eliminate duplicates Z: 24 29.948 2.204 0.875 0.446 0.957 0.565 CB 1.669 24 residues pruned to eliminate duplicates Z: 8 3.281 1.551 0.250 0.408 0.714 0.286 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 4.273 1.800 -0.046 0.549 0.833 0.667 CB 1.161 Z: 14 14.071 1.852 0.730 0.483 0.923 0.615 CA 1.342 14 residues pruned to eliminate duplicates Z: 8 4.980 1.385 0.138 0.585 1.000 0.571 CB 1.101 Z: 75 59.359 2.302 0.753 0.554 0.946 0.689 CB 1.715 75 residues pruned to eliminate duplicates 7 1.590 1.341 0.324 0.242 0.667 0.500 CB 0.738 ? Z: 66 58.164 2.271 0.960 0.632 0.923 0.631 CB 1.550 66 residues pruned to eliminate duplicates Z: 57 34.602 1.947 0.514 0.655 0.946 0.714 CB 1.435 57 residues pruned to eliminate duplicates Z: 99 65.176 2.280 0.793 0.587 0.908 0.684 CA 1.632 99 residues pruned to eliminate duplicates Z: 25 32.576 2.021 0.835 0.774 1.000 0.583 CA 1.408 25 residues pruned to eliminate duplicates Z: 11 17.382 1.951 0.388 0.909 1.000 0.400 CB 1.440 11 residues pruned to eliminate duplicates Z: 64 50.459 2.156 0.959 0.649 0.857 0.619 CB 1.529 64 residues pruned to eliminate duplicates Z: 11 15.514 1.940 1.013 0.843 0.900 0.800 CB 1.039 11 residues pruned to eliminate duplicates Z: 14 13.525 2.052 0.620 0.470 0.846 0.538 CB 1.374 14 residues pruned to eliminate duplicates Z: 19 23.011 1.989 0.557 0.882 0.944 0.778 CB 1.342 19 residues pruned to eliminate duplicates Z: 29 29.626 2.182 0.655 0.568 0.893 0.607 CB 1.626 29 residues pruned to eliminate duplicates Z: 17 15.417 1.990 0.573 0.462 0.938 0.562 CB 1.365 17 residues pruned to eliminate duplicates Z: 17 38.135 2.340 0.980 0.903 0.938 0.688 CA 1.565 17 residues pruned to eliminate duplicates Z: 8 8.291 1.649 0.666 0.739 0.857 0.571 CA 1.074 8 residues pruned to eliminate duplicates Z: 19 26.444 2.154 0.637 0.596 1.000 0.278 CA 1.612 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 110 76.028 2.264 0.846 0.599 0.963 0.679 CB 1.645 110 residues pruned to eliminate duplicates Z: 40 47.902 2.257 0.921 0.703 0.949 0.846 CB 1.551 40 residues pruned to eliminate duplicates Z: 34 55.454 2.327 0.951 0.812 1.000 0.909 CB 1.621 34 residues pruned to eliminate duplicates Z: 34 49.945 2.335 1.039 0.759 0.909 0.818 CB 1.596 34 residues pruned to eliminate duplicates Z: 42 46.624 2.251 0.920 0.689 0.902 0.707 CB 1.570 42 residues pruned to eliminate duplicates Z: 35 53.538 2.277 1.142 0.788 0.941 0.765 CB 1.553 35 residues pruned to eliminate duplicates Z: 35 51.555 2.287 0.976 0.781 0.971 0.765 CB 1.574 35 residues pruned to eliminate duplicates Z: 148 74.902 2.181 0.777 0.623 0.898 0.721 CB 1.581 148 residues pruned to eliminate duplicates Z: 108 76.722 2.260 0.904 0.603 0.953 0.654 CB 1.640 108 residues pruned to eliminate duplicates Z: 109 71.544 2.251 0.818 0.595 0.944 0.630 CB 1.628 109 residues pruned to eliminate duplicates Z: 18 25.732 1.989 1.220 0.597 0.941 0.647 CA 1.369 18 residues pruned to eliminate duplicates Z: 109 75.784 2.267 0.906 0.614 0.935 0.667 CB 1.620 109 residues pruned to eliminate duplicates Z: 109 70.075 2.262 0.792 0.603 0.917 0.648 CB 1.645 109 residues pruned to eliminate duplicates Z: 39 50.146 2.289 0.942 0.721 0.921 0.763 CB 1.627 39 residues pruned to eliminate duplicates Z: 108 75.165 2.282 0.914 0.601 0.925 0.617 CB 1.634 108 residues pruned to eliminate duplicates Z: 109 79.527 2.284 0.963 0.605 0.935 0.704 CB 1.652 108 residues pruned to eliminate duplicates Z: 18 39.899 2.396 0.656 0.938 1.000 0.765 CB 1.696 18 residues pruned to eliminate duplicates Z: 108 76.893 2.283 0.925 0.608 0.935 0.654 CB 1.633 108 residues pruned to eliminate duplicates Z: 47 49.267 2.220 1.016 0.660 0.935 0.674 CB 1.497 47 residues pruned to eliminate duplicates Z: 35 52.181 2.304 1.065 0.778 0.941 0.735 CB 1.564 35 residues pruned to eliminate duplicates Z: 108 79.219 2.277 0.949 0.607 0.944 0.607 CB 1.651 108 residues pruned to eliminate duplicates Z: 21 46.525 2.377 1.007 0.820 1.000 0.650 CB 1.651 21 residues pruned to eliminate duplicates Z: 75 62.547 2.312 0.913 0.605 0.932 0.676 CB 1.596 75 residues pruned to eliminate duplicates Z: 107 71.240 2.261 0.872 0.575 0.925 0.613 CB 1.644 107 residues pruned to eliminate duplicates Z: 33 56.216 2.358 1.161 0.793 0.938 0.750 CB 1.609 33 residues pruned to eliminate duplicates Z: 109 78.094 2.270 0.915 0.612 0.944 0.657 CB 1.645 109 residues pruned to eliminate duplicates Z: 148 76.851 2.195 0.762 0.618 0.939 0.680 CB 1.561 148 residues pruned to eliminate duplicates Z: 33 59.769 2.364 1.189 0.798 0.969 0.719 CB 1.624 33 residues pruned to eliminate duplicates Z: 108 73.701 2.270 0.819 0.608 0.935 0.673 CB 1.667 108 residues pruned to eliminate duplicates Z: 108 80.365 2.283 0.969 0.617 0.944 0.579 CB 1.640 108 residues pruned to eliminate duplicates Z: 97 65.762 2.243 0.826 0.570 0.948 0.615 CB 1.616 97 residues pruned to eliminate duplicates Z: 99 63.910 2.245 0.859 0.553 0.908 0.582 CB 1.617 99 residues pruned to eliminate duplicates Z: 109 72.162 2.266 0.869 0.602 0.907 0.667 CB 1.641 109 residues pruned to eliminate duplicates Z: 109 72.879 2.256 0.883 0.593 0.944 0.639 CB 1.598 109 residues pruned to eliminate duplicates Z: 106 71.959 2.255 0.949 0.574 0.933 0.657 CB 1.595 106 residues pruned to eliminate duplicates Z: 77 56.412 2.198 0.899 0.524 0.921 0.658 CB 1.644 77 residues pruned to eliminate duplicates Z: 66 65.562 2.320 0.945 0.646 0.954 0.615 CB 1.649 66 residues pruned to eliminate duplicates Z: 108 78.061 2.272 0.979 0.598 0.925 0.542 CB 1.652 109 residues pruned to eliminate duplicates Z: 6 7.303 1.527 0.494 0.773 1.000 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 75 51.665 2.188 0.855 0.514 0.892 0.595 CB 1.635 75 residues pruned to eliminate duplicates Z: 77 51.236 2.219 0.823 0.514 0.882 0.592 CB 1.625 77 residues pruned to eliminate duplicates Z: 46 35.934 2.231 0.763 0.467 0.911 0.644 CB 1.546 46 residues pruned to eliminate duplicates Z: 43 37.877 2.256 0.818 0.464 0.905 0.500 CB 1.634 43 residues pruned to eliminate duplicates Z: 108 78.164 2.278 0.954 0.622 0.916 0.636 CB 1.651 108 residues pruned to eliminate duplicates Z: 42 31.339 2.269 0.525 0.468 0.878 0.659 CA 1.664 42 residues pruned to eliminate duplicates Z: 112 58.940 2.156 0.705 0.544 0.937 0.586 CB 1.557 112 residues pruned to eliminate duplicates Z: 77 53.213 2.208 0.848 0.505 0.934 0.618 CB 1.594 77 residues pruned to eliminate duplicates Z: 109 75.912 2.263 0.941 0.599 0.935 0.639 CB 1.618 109 residues pruned to eliminate duplicates Z: 109 72.922 2.234 0.945 0.589 0.917 0.602 CB 1.618 109 residues pruned to eliminate duplicates Z: 91 69.341 2.312 0.971 0.565 0.911 0.600 CB 1.652 90 residues pruned to eliminate duplicates Z: 12 30.250 2.424 0.642 0.790 1.000 0.273 CA 1.777 12 residues pruned to eliminate duplicates Z: 31 27.951 2.203 0.699 0.498 0.867 0.467 CB 1.575 31 residues pruned to eliminate duplicates Z: 65 42.565 2.210 0.761 0.511 0.906 0.438 CB 1.492 65 residues pruned to eliminate duplicates Z: 75 54.613 2.250 0.783 0.525 0.932 0.649 CB 1.655 75 residues pruned to eliminate duplicates Z: 26 32.366 2.321 0.791 0.514 0.920 0.440 CB 1.668 26 residues pruned to eliminate duplicates Z: 75 60.585 2.276 0.979 0.575 0.905 0.527 CB 1.606 75 residues pruned to eliminate duplicates Z: 109 71.051 2.256 0.878 0.594 0.917 0.667 CB 1.609 109 residues pruned to eliminate duplicates Z: 107 67.115 2.228 0.934 0.547 0.896 0.594 CB 1.612 107 residues pruned to eliminate duplicates Z: 110 69.109 2.237 0.843 0.580 0.927 0.679 CB 1.604 110 residues pruned to eliminate duplicates Z: 75 63.376 2.306 0.950 0.602 0.932 0.649 CB 1.595 75 residues pruned to eliminate duplicates Z: 12 39.066 2.467 0.936 0.825 1.000 0.545 CA 1.861 12 residues pruned to eliminate duplicates Z: 110 69.330 2.229 0.850 0.589 0.936 0.550 CB 1.581 110 residues pruned to eliminate duplicates Z: 108 80.645 2.269 1.006 0.615 0.944 0.617 CB 1.627 108 residues pruned to eliminate duplicates Z: 97 70.973 2.238 0.943 0.578 0.958 0.646 CB 1.613 97 residues pruned to eliminate duplicates Z: 108 75.563 2.274 0.898 0.618 0.935 0.664 CB 1.620 108 residues pruned to eliminate duplicates Z: 110 67.964 2.235 0.794 0.573 0.936 0.661 CB 1.617 110 residues pruned to eliminate duplicates Z: 51 38.970 2.144 0.798 0.480 0.900 0.560 CA 1.620 51 residues pruned to eliminate duplicates Z: 77 53.906 2.204 0.775 0.528 0.934 0.658 CA 1.645 77 residues pruned to eliminate duplicates Z: 82 53.750 2.112 0.774 0.563 0.975 0.630 CB 1.537 84 residues pruned to eliminate duplicates Z: 8 5.758 1.856 0.488 0.350 0.857 0.143 CB 1.081 8 residues pruned to eliminate duplicates Z: 85 48.234 2.087 0.635 0.594 0.929 0.702 CA 1.519 85 residues pruned to eliminate duplicates Z: 52 43.227 2.285 0.736 0.461 0.922 0.608 CB 1.723 52 residues pruned to eliminate duplicates Z: 77 54.732 2.234 0.798 0.524 0.908 0.605 CA 1.682 77 residues pruned to eliminate duplicates Z: 86 47.144 2.008 0.765 0.583 0.906 0.588 CB 1.472 86 residues pruned to eliminate duplicates Z: 85 54.764 2.159 0.771 0.533 0.940 0.655 CA 1.608 85 residues pruned to eliminate duplicates Z: 74 54.320 2.250 0.912 0.492 0.890 0.548 CB 1.674 74 residues pruned to eliminate duplicates Z: 122 70.301 2.189 0.850 0.587 0.917 0.669 CB 1.583 122 residues pruned to eliminate duplicates Z: 47 39.961 2.163 0.861 0.498 0.913 0.500 CB 1.606 47 residues pruned to eliminate duplicates Z: 29 27.909 2.289 0.893 0.360 0.893 0.500 CA 1.585 29 residues pruned to eliminate duplicates Z: 51 39.742 2.158 0.827 0.470 0.920 0.580 CB 1.598 51 residues pruned to eliminate duplicates Z: 61 39.953 2.069 0.751 0.546 0.917 0.633 CB 1.485 61 residues pruned to eliminate duplicates Z: 122 74.987 2.201 0.865 0.611 0.942 0.719 CB 1.587 122 residues pruned to eliminate duplicates Z: 108 69.756 2.239 0.893 0.582 0.925 0.551 CB 1.590 108 residues pruned to eliminate duplicates Z: 73 53.603 2.244 0.849 0.502 0.931 0.569 CB 1.633 73 residues pruned to eliminate duplicates Z: 37 32.928 1.944 0.712 0.665 0.972 0.583 CB 1.456 37 residues pruned to eliminate duplicates Z: 24 27.617 2.017 0.722 0.651 0.957 0.826 CA 1.506 24 residues pruned to eliminate duplicates Z: 147 78.444 2.199 0.804 0.607 0.945 0.658 CB 1.564 147 residues pruned to eliminate duplicates Z: 108 56.908 2.132 0.707 0.543 0.935 0.654 CB 1.551 108 residues pruned to eliminate duplicates Z: 27 30.051 2.024 0.946 0.596 0.923 0.731 CA 1.479 27 residues pruned to eliminate duplicates Z: 120 63.265 2.143 0.821 0.562 0.924 0.672 CB 1.514 120 residues pruned to eliminate duplicates Z: 28 30.904 2.005 0.828 0.589 1.000 0.741 CA 1.490 28 residues pruned to eliminate duplicates Z: 30 28.197 1.994 0.766 0.562 0.897 0.690 CB 1.562 30 residues pruned to eliminate duplicates Z: 25 28.062 2.006 0.803 0.646 0.958 0.750 CA 1.442 25 residues pruned to eliminate duplicates Z: 28 28.163 1.948 0.854 0.590 1.000 0.704 CA 1.378 28 residues pruned to eliminate duplicates Z: 63 40.235 2.017 0.590 0.650 0.952 0.742 CA 1.456 63 residues pruned to eliminate duplicates Z: 39 39.654 2.100 0.999 0.575 0.921 0.632 CA 1.547 39 residues pruned to eliminate duplicates Z: 26 30.271 1.987 0.873 0.627 1.000 0.760 CA 1.444 26 residues pruned to eliminate duplicates Z: 28 27.226 1.988 0.780 0.575 0.926 0.667 CA 1.487 28 residues pruned to eliminate duplicates Z: 37 36.842 2.037 1.059 0.538 0.944 0.611 CA 1.494 37 residues pruned to eliminate duplicates Z: 86 50.604 2.094 0.719 0.590 0.941 0.635 CB 1.486 86 residues pruned to eliminate duplicates Z: 109 71.069 2.239 0.929 0.562 0.926 0.583 CB 1.610 110 residues pruned to eliminate duplicates Z: 20 18.614 1.964 0.179 0.867 1.000 0.895 CB 1.349 20 residues pruned to eliminate duplicates Z: 76 51.086 2.057 0.732 0.616 0.973 0.733 CA 1.524 76 residues pruned to eliminate duplicates Z: 33 25.251 1.999 0.396 0.714 0.969 0.750 CB 1.360 33 residues pruned to eliminate duplicates Z: 37 28.371 2.039 0.536 0.684 0.944 0.778 CB 1.351 37 residues pruned to eliminate duplicates Z: 40 31.242 1.936 0.539 0.711 0.974 0.590 CA 1.424 40 residues pruned to eliminate duplicates Z: 87 46.666 2.050 0.627 0.585 0.953 0.628 CB 1.458 87 residues pruned to eliminate duplicates Z: 39 28.377 1.973 0.417 0.690 1.000 0.658 CB 1.384 39 residues pruned to eliminate duplicates Z: 37 35.258 2.052 0.632 0.698 1.000 0.750 CB 1.466 37 residues pruned to eliminate duplicates Z: 19 27.133 2.025 0.591 0.921 1.000 0.833 CB 1.396 19 residues pruned to eliminate duplicates Z: 55 36.963 1.937 0.679 0.679 0.926 0.685 CB 1.416 55 residues pruned to eliminate duplicates Z: 148 76.993 2.180 0.789 0.608 0.959 0.633 CB 1.531 145 residues pruned to eliminate duplicates Z: 19 23.366 2.033 0.411 0.924 1.000 0.833 CB 1.348 19 residues pruned to eliminate duplicates Z: 147 81.941 2.167 0.900 0.606 0.959 0.596 CB 1.553 147 residues pruned to eliminate duplicates Z: 38 31.219 2.013 0.541 0.694 0.973 0.676 CB 1.425 38 residues pruned to eliminate duplicates Z: 38 26.803 2.005 0.495 0.661 0.919 0.703 CB 1.378 38 residues pruned to eliminate duplicates Z: 37 30.404 2.053 0.489 0.713 0.972 0.778 CB 1.406 37 residues pruned to eliminate duplicates Z: 23 24.744 2.127 0.521 0.560 1.000 0.636 CA 1.538 23 residues pruned to eliminate duplicates Z: 60 41.103 1.984 0.709 0.652 0.983 0.678 CB 1.394 60 residues pruned to eliminate duplicates Z: 114 67.300 2.156 0.752 0.588 0.973 0.664 CB 1.583 114 residues pruned to eliminate duplicates Z: 12 15.200 1.983 0.563 0.694 0.818 0.727 CB 1.513 12 residues pruned to eliminate duplicates Z: 78 46.221 1.997 0.718 0.593 0.961 0.662 CB 1.462 78 residues pruned to eliminate duplicates Z: 38 32.466 2.014 0.582 0.692 0.973 0.622 CB 1.444 38 residues pruned to eliminate duplicates Z: 40 28.595 1.956 0.482 0.670 0.974 0.718 CB 1.385 40 residues pruned to eliminate duplicates Z: 38 29.458 2.015 0.411 0.706 1.000 0.757 CB 1.413 38 residues pruned to eliminate duplicates Z: 38 28.262 1.999 0.480 0.691 0.973 0.838 CB 1.356 38 residues pruned to eliminate duplicates Z: 77 51.897 2.050 0.774 0.621 0.974 0.684 CB 1.499 77 residues pruned to eliminate duplicates Z: 38 30.303 2.005 0.500 0.681 1.000 0.865 CB 1.402 38 residues pruned to eliminate duplicates Z: 39 25.401 1.934 0.475 0.642 0.974 0.711 CB 1.299 39 residues pruned to eliminate duplicates Z: 22 16.651 2.023 0.484 0.506 0.905 0.619 CB 1.330 22 residues pruned to eliminate duplicates Z: 137 67.613 2.163 0.796 0.559 0.912 0.654 CB 1.545 137 residues pruned to eliminate duplicates Z: 38 27.553 1.994 0.477 0.694 0.946 0.730 CB 1.362 38 residues pruned to eliminate duplicates Z: 64 43.480 2.004 0.714 0.651 0.968 0.778 CB 1.431 64 residues pruned to eliminate duplicates Z: 40 28.970 1.927 0.589 0.657 0.974 0.718 CB 1.344 40 residues pruned to eliminate duplicates Z: 43 27.131 1.917 0.601 0.642 0.929 0.690 CB 1.286 43 residues pruned to eliminate duplicates Z: 86 50.318 2.083 0.732 0.572 0.941 0.718 CB 1.499 86 residues pruned to eliminate duplicates Z: 24 23.891 2.126 0.560 0.558 0.957 0.739 CB 1.484 24 residues pruned to eliminate duplicates Z: 35 26.285 1.962 0.579 0.659 0.941 0.706 CB 1.334 35 residues pruned to eliminate duplicates Z: 36 37.901 2.074 0.826 0.739 0.943 0.714 CA 1.448 36 residues pruned to eliminate duplicates Z: 17 22.016 2.053 0.523 0.922 0.938 0.812 CA 1.320 17 residues pruned to eliminate duplicates Z: 32 31.442 2.084 0.663 0.699 0.968 0.548 CA 1.404 32 residues pruned to eliminate duplicates Z: 37 36.932 2.059 0.775 0.715 0.972 0.750 CB 1.426 37 residues pruned to eliminate duplicates Z: 36 32.572 2.052 0.724 0.727 0.886 0.629 CB 1.433 36 residues pruned to eliminate duplicates Z: 35 36.484 2.061 0.839 0.711 0.941 0.618 CA 1.448 35 residues pruned to eliminate duplicates Z: 40 34.411 1.982 0.782 0.683 0.949 0.590 CB 1.391 40 residues pruned to eliminate duplicates Z: 38 33.708 1.995 0.761 0.713 0.946 0.676 CB 1.374 38 residues pruned to eliminate duplicates Z: 36 32.974 2.065 0.743 0.739 0.886 0.657 CB 1.411 36 residues pruned to eliminate duplicates Z: 37 31.752 1.974 0.785 0.681 0.944 0.611 CB 1.347 37 residues pruned to eliminate duplicates Z: 35 37.054 2.092 0.787 0.736 0.971 0.676 CB 1.416 35 residues pruned to eliminate duplicates Z: 36 33.884 2.047 0.788 0.711 0.943 0.457 CB 1.371 36 residues pruned to eliminate duplicates Z: 37 35.072 2.053 0.752 0.697 0.944 0.611 CB 1.437 37 residues pruned to eliminate duplicates Z: 35 33.266 2.068 0.822 0.697 0.912 0.647 CB 1.388 35 residues pruned to eliminate duplicates Z: 35 34.909 2.048 0.717 0.710 0.971 0.647 CB 1.450 35 residues pruned to eliminate duplicates Z: 32 35.098 2.069 0.797 0.727 0.935 0.677 CA 1.477 32 residues pruned to eliminate duplicates Z: 19 22.864 2.105 0.717 0.568 1.000 0.611 CB 1.396 20 residues pruned to eliminate duplicates Z: 25 35.220 1.998 0.905 0.829 1.000 0.833 CB 1.422 25 residues pruned to eliminate duplicates Z: 37 33.759 2.020 0.727 0.726 0.917 0.722 CB 1.436 37 residues pruned to eliminate duplicates Z: 36 39.359 2.085 0.832 0.722 0.971 0.686 CB 1.467 36 residues pruned to eliminate duplicates Z: 37 36.646 2.015 0.822 0.706 1.000 0.750 CB 1.379 37 residues pruned to eliminate duplicates Z: 34 39.901 2.094 0.979 0.740 0.970 0.636 CB 1.394 34 residues pruned to eliminate duplicates Z: 40 31.491 1.954 0.749 0.661 0.923 0.667 CB 1.377 40 residues pruned to eliminate duplicates Z: 20 21.233 2.058 0.776 0.552 0.947 0.632 CB 1.337 20 residues pruned to eliminate duplicates Z: 15 20.643 2.146 0.806 0.472 0.929 0.714 CB 1.577 15 residues pruned to eliminate duplicates Z: 35 36.419 2.045 0.779 0.704 0.971 0.647 CA 1.469 35 residues pruned to eliminate duplicates Z: 36 36.135 2.038 0.745 0.741 0.971 0.714 CB 1.425 36 residues pruned to eliminate duplicates Z: 63 37.491 2.050 0.596 0.605 0.903 0.468 CB 1.457 98 residues pruned to eliminate duplicates Z: 33 37.887 2.029 0.839 0.758 1.000 0.625 CA 1.427 Z: 12 24.149 2.087 1.143 0.832 0.909 0.636 CB 1.345 12 residues pruned to eliminate duplicates Z: 108 72.929 2.285 0.837 0.594 0.925 0.645 CB 1.659 108 residues pruned to eliminate duplicates Z: 34 52.255 2.329 1.126 0.770 0.939 0.636 CB 1.540 34 residues pruned to eliminate duplicates Z: 109 65.874 2.245 0.814 0.588 0.889 0.685 CA 1.609 109 residues pruned to eliminate duplicates Z: 108 73.276 2.254 0.860 0.616 0.935 0.692 CA 1.620 108 residues pruned to eliminate duplicates Z: 109 70.599 2.260 0.821 0.588 0.926 0.630 CA 1.639 109 residues pruned to eliminate duplicates Z: 108 76.939 2.277 0.909 0.604 0.944 0.626 CB 1.643 108 residues pruned to eliminate duplicates Z: 69 61.257 2.258 0.929 0.627 0.956 0.559 CB 1.583 69 residues pruned to eliminate duplicates Z: 109 76.711 2.271 0.927 0.609 0.926 0.620 CB 1.642 109 residues pruned to eliminate duplicates Z: 48 48.722 2.204 1.037 0.659 0.894 0.617 CB 1.528 48 residues pruned to eliminate duplicates Z: 54 53.037 2.247 1.006 0.625 0.943 0.698 CB 1.523 54 residues pruned to eliminate duplicates Z: 109 72.264 2.264 0.856 0.604 0.917 0.620 CB 1.635 109 residues pruned to eliminate duplicates Z: 68 62.918 2.295 0.945 0.636 0.955 0.687 CB 1.587 68 residues pruned to eliminate duplicates Z: 65 58.745 2.296 0.926 0.629 0.938 0.625 CB 1.569 65 residues pruned to eliminate duplicates Z: 69 62.168 2.281 0.934 0.641 0.941 0.588 CB 1.590 69 residues pruned to eliminate duplicates Z: 35 50.905 2.279 1.159 0.785 0.912 0.735 CB 1.514 35 residues pruned to eliminate duplicates Z: 39 48.696 2.260 0.981 0.709 0.947 0.500 CB 1.540 39 residues pruned to eliminate duplicates Z: 75 59.735 2.317 0.868 0.573 0.905 0.662 CB 1.651 75 residues pruned to eliminate duplicates Z: 108 76.121 2.280 0.911 0.606 0.925 0.654 CB 1.651 108 residues pruned to eliminate duplicates Z: 92 71.213 2.286 0.873 0.617 0.923 0.659 CB 1.691 92 residues pruned to eliminate duplicates Z: 107 74.486 2.288 0.863 0.594 0.934 0.651 CB 1.661 107 residues pruned to eliminate duplicates Z: 24 40.860 2.271 1.116 0.713 0.957 0.739 CA 1.528 24 residues pruned to eliminate duplicates Z: 108 77.237 2.264 0.907 0.598 0.953 0.607 CB 1.653 108 residues pruned to eliminate duplicates Z: 98 66.440 2.283 0.834 0.575 0.907 0.619 CA 1.652 98 residues pruned to eliminate duplicates Z: 51 52.372 2.278 1.056 0.632 0.920 0.640 CB 1.519 51 residues pruned to eliminate duplicates Z: 68 58.865 2.297 0.929 0.662 0.896 0.716 CB 1.560 68 residues pruned to eliminate duplicates Z: 109 74.804 2.270 0.896 0.606 0.935 0.657 CB 1.617 109 residues pruned to eliminate duplicates Z: 35 49.874 2.259 1.136 0.762 0.941 0.676 CB 1.492 35 residues pruned to eliminate duplicates Z: 73 59.124 2.263 0.889 0.605 0.917 0.514 CB 1.609 73 residues pruned to eliminate duplicates Z: 34 56.616 2.316 1.274 0.783 0.939 0.545 CB 1.553 34 residues pruned to eliminate duplicates Z: 24 42.016 2.322 1.065 0.735 0.957 0.348 CB 1.547 24 residues pruned to eliminate duplicates Z: 65 68.432 2.318 1.079 0.659 0.953 0.641 CB 1.607 65 residues pruned to eliminate duplicates Z: 46 56.323 2.256 1.147 0.646 0.956 0.667 CA 1.582 46 residues pruned to eliminate duplicates Z: 108 73.578 2.283 0.841 0.595 0.944 0.626 CA 1.637 108 residues pruned to eliminate duplicates Z: 16 14.520 1.996 0.770 0.456 0.867 0.533 CB 1.281 16 residues pruned to eliminate duplicates Z: 60 44.787 2.257 0.838 0.466 0.915 0.610 CB 1.590 33 residues pruned to eliminate duplicates Z: 7 7.303 1.854 0.602 0.478 1.000 0.500 CA 1.026 7 residues pruned to eliminate duplicates Z: 75 49.279 2.254 0.707 0.513 0.878 0.595 CA 1.673 42 residues pruned to eliminate duplicates Z: 6 9.635 1.981 0.862 0.378 1.000 0.800 CA 1.330 6 residues pruned to eliminate duplicates Z: 109 73.978 2.253 0.932 0.605 0.926 0.583 CB 1.598 108 residues pruned to eliminate duplicates Z: 6 7.026 1.675 1.084 0.485 1.000 1.000 CB 0.914 6 residues pruned to eliminate duplicates Z: 65 58.698 2.261 1.012 0.643 0.922 0.531 CB 1.530 65 residues pruned to eliminate duplicates Z: 108 77.806 2.285 0.924 0.592 0.944 0.607 CA 1.659 108 residues pruned to eliminate duplicates Z: 108 77.149 2.279 0.956 0.599 0.944 0.551 CB 1.613 108 residues pruned to eliminate duplicates Z: 108 66.919 2.229 0.891 0.567 0.897 0.589 CB 1.603 108 residues pruned to eliminate duplicates Z: 67 59.857 2.259 0.944 0.625 0.955 0.667 CB 1.562 67 residues pruned to eliminate duplicates Z: 97 63.480 2.251 0.866 0.557 0.896 0.490 CB 1.629 97 residues pruned to eliminate duplicates Z: 108 74.957 2.276 0.925 0.591 0.935 0.607 CB 1.622 108 residues pruned to eliminate duplicates Z: 32 34.093 2.261 0.727 0.509 0.968 0.581 CB 1.605 32 residues pruned to eliminate duplicates Z: 74 59.772 2.315 0.934 0.565 0.890 0.507 CB 1.649 74 residues pruned to eliminate duplicates Z: 41 33.671 2.197 0.935 0.507 0.850 0.450 CB 1.463 41 residues pruned to eliminate duplicates Z: 108 74.467 2.273 0.900 0.585 0.935 0.533 CB 1.644 108 residues pruned to eliminate duplicates Z: 109 73.664 2.264 0.929 0.593 0.917 0.583 CB 1.619 109 residues pruned to eliminate duplicates Z: 42 34.271 2.251 0.707 0.479 0.902 0.634 CB 1.577 42 residues pruned to eliminate duplicates Z: 76 48.506 2.209 0.677 0.497 0.920 0.653 CB 1.649 76 residues pruned to eliminate duplicates Z: 76 54.720 2.256 0.773 0.530 0.907 0.667 CB 1.691 76 residues pruned to eliminate duplicates Z: 26 27.741 2.227 0.698 0.448 0.960 0.520 CA 1.612 26 residues pruned to eliminate duplicates Z: 73 47.582 2.225 0.716 0.471 0.917 0.569 CB 1.650 74 residues pruned to eliminate duplicates Z: 16 26.017 2.206 0.848 0.743 1.000 0.800 CA 1.326 16 residues pruned to eliminate duplicates Z: 112 72.471 2.205 0.876 0.597 0.946 0.568 CB 1.602 112 residues pruned to eliminate duplicates Z: 46 40.478 2.273 0.794 0.489 0.911 0.578 CA 1.642 46 residues pruned to eliminate duplicates Z: 78 50.695 2.222 0.733 0.527 0.896 0.636 CA 1.631 78 residues pruned to eliminate duplicates Z: 75 59.592 2.271 0.837 0.532 0.959 0.635 CA 1.678 75 residues pruned to eliminate duplicates Z: 27 25.742 2.224 0.716 0.435 0.885 0.462 CA 1.600 27 residues pruned to eliminate duplicates Z: 109 76.693 2.268 0.947 0.612 0.935 0.648 CB 1.607 109 residues pruned to eliminate duplicates Z: 25 22.682 2.192 0.808 0.412 0.833 0.583 CA 1.538 25 residues pruned to eliminate duplicates Z: 98 65.370 2.251 0.834 0.577 0.907 0.557 CB 1.644 98 residues pruned to eliminate duplicates Z: 59 40.786 2.238 0.788 0.425 0.897 0.517 CB 1.614 59 residues pruned to eliminate duplicates Z: 49 39.085 2.202 0.778 0.505 0.875 0.604 CB 1.639 49 residues pruned to eliminate duplicates Z: 46 40.275 2.242 0.687 0.536 0.911 0.644 CA 1.682 46 residues pruned to eliminate duplicates Z: 109 69.822 2.238 0.897 0.573 0.926 0.667 CA 1.593 109 residues pruned to eliminate duplicates Z: 7 3.916 1.394 0.659 0.363 0.833 0.500 CA 0.961 Z: 7 4.617 1.830 0.305 0.243 0.833 0.333 CB 1.275 14 residues pruned to eliminate duplicates Z: 37 41.947 2.227 0.825 0.582 0.944 0.694 CA 1.683 37 residues pruned to eliminate duplicates Z: 48 31.914 2.143 0.701 0.434 0.872 0.553 CA 1.568 48 residues pruned to eliminate duplicates Z: 17 19.600 2.260 0.960 0.405 0.812 0.625 CA 1.505 17 residues pruned to eliminate duplicates Z: 48 38.344 2.193 0.709 0.490 0.936 0.596 CB 1.610 48 residues pruned to eliminate duplicates Z: 38 32.988 2.146 0.673 0.544 0.946 0.622 CA 1.529 38 residues pruned to eliminate duplicates Z: 38 32.835 2.118 0.681 0.567 0.892 0.676 CA 1.594 38 residues pruned to eliminate duplicates Z: 37 35.494 2.148 0.836 0.559 0.917 0.722 CA 1.546 37 residues pruned to eliminate duplicates Z: 38 35.384 2.200 0.769 0.546 0.865 0.595 CB 1.652 38 residues pruned to eliminate duplicates Z: 36 35.778 2.244 0.710 0.568 0.886 0.686 CB 1.666 36 residues pruned to eliminate duplicates Z: 37 37.055 2.217 0.716 0.556 0.917 0.694 CB 1.677 37 residues pruned to eliminate duplicates Z: 24 28.022 2.080 0.574 0.647 0.957 0.696 CB 1.626 23 residues pruned to eliminate duplicates Z: 6 3.328 1.574 0.398 0.196 1.000 0.400 CA 0.971 Z: 7 3.342 1.668 0.817 0.328 0.667 0.333 CA 0.815 6 residues pruned to eliminate duplicates Z: 6 5.213 1.469 1.007 0.395 1.000 0.600 CA 0.884 6 residues pruned to eliminate duplicates Z: 23 36.948 2.179 0.854 0.669 1.000 0.773 CB 1.668 31 residues pruned to eliminate duplicates Z: 14 16.316 1.986 0.201 0.771 1.000 0.769 CA 1.493 14 residues pruned to eliminate duplicates Z: 24 31.487 2.039 0.917 0.650 0.913 0.696 CB 1.600 24 residues pruned to eliminate duplicates Z: 75 50.776 2.245 0.731 0.524 0.892 0.649 CA 1.663 75 residues pruned to eliminate duplicates Z: 36 40.609 2.222 0.874 0.559 0.943 0.771 CB 1.650 36 residues pruned to eliminate duplicates Z: 46 44.508 2.243 0.789 0.533 0.956 0.711 CA 1.675 46 residues pruned to eliminate duplicates Z: 48 45.566 2.209 0.878 0.512 0.936 0.596 CB 1.691 48 residues pruned to eliminate duplicates Z: 108 73.710 2.260 0.925 0.591 0.935 0.636 CB 1.606 108 residues pruned to eliminate duplicates Z: 34 42.598 2.212 1.027 0.593 0.909 0.697 CA 1.664 34 residues pruned to eliminate duplicates Z: 25 33.843 2.127 0.811 0.664 0.917 0.667 CB 1.681 25 residues pruned to eliminate duplicates Z: 24 38.426 2.128 0.957 0.653 1.000 0.652 CA 1.668 24 residues pruned to eliminate duplicates Z: 36 37.474 2.191 0.727 0.553 0.943 0.657 CB 1.685 36 residues pruned to eliminate duplicates Z: 47 42.967 2.182 0.848 0.509 0.935 0.565 CB 1.666 47 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 147 B: 33 C: 32 D: 59 E: 16 CC for partial structure against native data = 48.92 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.595, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.716, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.734, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.735, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.737, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.737, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1809 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 411 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 43.226 2.368 1.061 0.931 1.000 0.588 CB 1.501 B: 12 32.502 2.375 0.764 0.907 1.000 0.636 CA 1.662 C: 12 31.172 2.383 0.685 0.892 1.000 0.455 CA 1.681 12 residues pruned to eliminate duplicates D: 11 36.330 2.344 1.172 0.921 1.000 0.800 CA 1.588 E: 11 20.788 2.267 0.484 0.885 0.900 0.900 CA 1.568 11 residues pruned to eliminate duplicates F: 11 20.484 2.358 0.472 0.881 0.900 0.500 CB 1.502 11 residues pruned to eliminate duplicates G: 21 32.321 2.137 0.771 0.891 0.950 0.800 CA 1.445 20 residues pruned to eliminate duplicates H: 10 31.914 2.383 1.339 0.874 0.889 0.778 CA 1.563 10 residues pruned to eliminate duplicates I: 13 17.338 1.964 0.268 0.849 1.000 0.833 CA 1.489 J: 19 42.110 2.326 1.070 0.896 0.944 0.889 CA 1.564 K: 18 47.188 2.424 0.934 0.947 1.000 0.706 CB 1.688 18 residues pruned to eliminate duplicates L: 76 50.717 2.212 0.817 0.528 0.893 0.613 CB 1.587 12 residues pruned to eliminate duplicates M: 36 40.863 2.251 0.734 0.570 0.943 0.686 CA 1.753 13 residues pruned to eliminate duplicates N: 20 34.714 2.236 0.771 0.931 0.947 0.842 CB 1.483 18 residues pruned to eliminate duplicates O: 11 27.862 2.430 0.839 0.892 0.900 0.700 CA 1.574 11 residues pruned to eliminate duplicates P: 12 22.229 2.147 0.951 0.874 0.818 0.818 CA 1.424 12 residues pruned to eliminate duplicates Q: 12 33.776 2.376 0.843 0.914 1.000 0.636 CA 1.645 12 residues pruned to eliminate duplicates R: 48 53.365 2.272 0.902 0.678 0.936 0.745 CB 1.634 47 residues pruned to eliminate duplicates S: 20 36.050 2.285 0.887 0.905 0.947 0.474 CB 1.441 20 residues pruned to eliminate duplicates T: 18 43.525 2.418 0.793 0.938 1.000 0.824 CB 1.693 18 residues pruned to eliminate duplicates U: 20 28.877 2.208 0.676 0.907 0.947 0.632 CA 1.342 20 residues pruned to eliminate duplicates V: 48 39.212 2.198 0.641 0.516 0.936 0.660 CA 1.668 36 residues pruned to eliminate duplicates W: 10 18.684 2.347 0.407 0.832 0.889 0.556 CB 1.594 10 residues pruned to eliminate duplicates X: 19 30.668 2.337 0.554 0.940 0.944 0.889 CA 1.463 20 residues pruned to eliminate duplicates Y: 18 52.213 2.438 1.118 0.951 1.000 0.647 CB 1.690 18 residues pruned to eliminate duplicates Z: 10 22.069 2.365 0.489 0.899 0.889 0.556 CB 1.680 Z: 19 46.747 2.306 1.205 0.914 1.000 0.500 CB 1.532 18 residues pruned to eliminate duplicates Z: 21 28.036 1.885 0.831 0.928 1.000 0.700 CA 1.272 Z: 19 36.509 2.290 0.746 0.923 1.000 0.889 CA 1.512 19 residues pruned to eliminate duplicates Z: 12 31.056 2.360 0.684 0.899 1.000 0.636 CA 1.684 12 residues pruned to eliminate duplicates Z: 18 47.282 2.449 1.091 0.939 0.941 0.412 CA 1.654 18 residues pruned to eliminate duplicates Z: 108 74.065 2.266 0.901 0.590 0.935 0.542 CB 1.631 78 residues pruned to eliminate duplicates Z: 39 24.071 2.079 0.747 0.404 0.842 0.553 CB 1.412 39 residues pruned to eliminate duplicates Z: 19 28.744 2.014 0.929 0.924 0.944 0.611 CB 1.297 Z: 19 29.849 2.327 0.540 0.943 1.000 0.833 CA 1.360 19 residues pruned to eliminate duplicates Z: 12 26.230 2.316 0.681 0.882 1.000 0.545 CA 1.469 12 residues pruned to eliminate duplicates Z: 19 36.200 2.262 0.827 0.922 0.944 0.833 CB 1.538 19 residues pruned to eliminate duplicates Z: 19 44.837 2.377 0.867 0.954 1.000 0.611 CB 1.637 19 residues pruned to eliminate duplicates Z: 18 47.619 2.399 0.990 0.930 1.000 0.824 CB 1.691 18 residues pruned to eliminate duplicates Z: 115 58.233 2.145 0.633 0.550 0.947 0.693 CB 1.565 96 residues pruned to eliminate duplicates Z: 37 35.636 2.138 0.732 0.568 0.944 0.722 CA 1.590 37 residues pruned to eliminate duplicates Z: 18 44.645 2.414 1.122 0.930 0.941 0.882 CA 1.571 18 residues pruned to eliminate duplicates Z: 33 23.931 1.829 0.656 0.567 0.969 0.594 CB 1.351 33 residues pruned to eliminate duplicates Z: 11 35.398 2.324 1.316 0.920 1.000 0.800 CA 1.465 11 residues pruned to eliminate duplicates Z: 12 24.703 2.350 0.650 0.899 1.000 0.727 CA 1.373 12 residues pruned to eliminate duplicates Z: 19 42.973 2.301 0.943 0.954 1.000 0.556 CA 1.559 19 residues pruned to eliminate duplicates Z: 77 52.840 2.217 0.820 0.516 0.934 0.632 CB 1.582 77 residues pruned to eliminate duplicates Z: 12 21.745 2.062 0.415 0.912 1.000 0.818 CA 1.591 12 residues pruned to eliminate duplicates Z: 12 23.090 2.157 0.956 0.863 0.818 0.727 CA 1.480 12 residues pruned to eliminate duplicates Z: 83 56.652 2.208 0.871 0.550 0.927 0.549 CB 1.555 83 residues pruned to eliminate duplicates Z: 20 38.557 2.232 1.052 0.886 1.000 0.526 CA 1.394 20 residues pruned to eliminate duplicates Z: 12 29.770 2.119 1.578 0.827 0.909 0.636 CA 1.362 12 residues pruned to eliminate duplicates Z: 12 15.532 1.963 0.228 0.877 1.000 0.636 CA 1.410 12 residues pruned to eliminate duplicates Z: 75 51.759 2.256 0.693 0.538 0.905 0.649 CB 1.676 75 residues pruned to eliminate duplicates Z: 18 41.168 2.385 0.697 0.946 1.000 0.941 CA 1.706 18 residues pruned to eliminate duplicates Z: 13 26.575 2.253 0.593 0.903 1.000 0.750 CA 1.523 13 residues pruned to eliminate duplicates Z: 12 22.608 1.981 1.013 0.906 1.000 0.909 CA 1.215 12 residues pruned to eliminate duplicates Z: 7 4.042 2.045 -0.181 0.701 0.833 0.833 CB 0.986 Z: 78 49.449 2.191 0.741 0.486 0.935 0.584 CA 1.603 78 residues pruned to eliminate duplicates Z: 13 18.155 1.947 0.454 0.894 1.000 0.667 CA 1.328 13 residues pruned to eliminate duplicates Z: 18 35.783 1.956 1.113 0.948 1.000 0.471 CA 1.450 19 residues pruned to eliminate duplicates Z: 18 30.046 1.998 0.918 0.924 1.000 0.706 CB 1.335 18 residues pruned to eliminate duplicates Z: 24 22.320 2.027 0.544 0.532 0.913 0.652 CB 1.579 24 residues pruned to eliminate duplicates Z: 12 20.166 1.952 0.538 0.887 1.000 0.818 CA 1.460 12 residues pruned to eliminate duplicates Z: 18 49.532 2.425 1.234 0.934 0.941 0.529 CB 1.643 18 residues pruned to eliminate duplicates Z: 18 9.411 1.938 0.436 0.270 0.765 0.412 CB 1.392 18 residues pruned to eliminate duplicates Z: 9 11.780 2.086 0.740 0.402 0.875 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 11 32.996 2.471 0.789 0.897 0.900 0.700 CB 1.877 11 residues pruned to eliminate duplicates Z: 13 15.424 1.898 0.313 0.929 1.000 0.750 CA 1.250 13 residues pruned to eliminate duplicates Z: 18 32.795 2.047 1.004 0.938 1.000 0.588 CA 1.349 18 residues pruned to eliminate duplicates Z: 37 35.988 2.154 0.729 0.556 0.944 0.639 CA 1.615 37 residues pruned to eliminate duplicates Z: 63 43.651 2.028 0.689 0.647 0.984 0.694 CB 1.434 63 residues pruned to eliminate duplicates Z: 20 38.083 2.261 0.915 0.899 0.947 0.421 CB 1.522 20 residues pruned to eliminate duplicates Z: 70 31.361 1.932 0.533 0.570 0.913 0.696 CB 1.305 70 residues pruned to eliminate duplicates Z: 33 26.881 2.163 0.833 0.488 0.875 0.625 CB 1.387 33 residues pruned to eliminate duplicates Z: 12 26.119 2.121 1.361 0.907 0.909 0.727 CA 1.230 12 residues pruned to eliminate duplicates Z: 19 31.437 1.979 0.949 0.951 1.000 0.611 CB 1.324 19 residues pruned to eliminate duplicates Z: 108 64.191 2.222 0.875 0.567 0.897 0.617 CB 1.556 108 residues pruned to eliminate duplicates Z: 20 45.156 2.311 1.057 0.892 0.947 0.474 CA 1.653 20 residues pruned to eliminate duplicates Z: 19 49.957 2.337 1.179 0.937 1.000 0.389 CB 1.609 19 residues pruned to eliminate duplicates Z: 10 29.053 2.269 1.018 0.893 1.000 0.778 CB 1.518 10 residues pruned to eliminate duplicates Z: 87 50.367 2.097 0.688 0.592 0.953 0.686 CB 1.473 87 residues pruned to eliminate duplicates Z: 18 51.861 2.391 1.143 0.937 1.000 0.529 CB 1.708 18 residues pruned to eliminate duplicates Z: 85 55.986 2.232 0.883 0.521 0.905 0.631 CB 1.573 85 residues pruned to eliminate duplicates Z: 22 22.358 2.050 0.689 0.490 1.000 0.619 CB 1.423 22 residues pruned to eliminate duplicates Z: 24 21.262 2.039 0.445 0.543 1.000 0.696 CB 1.442 24 residues pruned to eliminate duplicates Z: 76 56.360 2.281 0.739 0.607 0.920 0.667 CB 1.611 76 residues pruned to eliminate duplicates Z: 18 35.151 2.083 0.994 0.945 1.000 0.529 CA 1.421 20 residues pruned to eliminate duplicates Z: 14 19.094 1.856 0.554 0.866 1.000 0.769 CA 1.344 14 residues pruned to eliminate duplicates Z: 8 11.765 1.927 0.685 0.611 0.857 0.714 CB 1.438 Z: 33 37.994 2.180 0.954 0.637 0.938 0.500 CB 1.479 33 residues pruned to eliminate duplicates Z: 20 39.141 2.228 1.079 0.893 1.000 0.526 CA 1.391 20 residues pruned to eliminate duplicates Z: 87 45.781 2.081 0.606 0.588 0.942 0.674 CB 1.441 87 residues pruned to eliminate duplicates Z: 27 24.285 2.015 0.586 0.605 0.923 0.846 CA 1.461 27 residues pruned to eliminate duplicates Z: 10 30.800 2.173 1.255 0.906 1.000 0.778 CB 1.490 10 residues pruned to eliminate duplicates Z: 10 32.016 2.263 1.187 0.900 1.000 0.889 CB 1.540 10 residues pruned to eliminate duplicates Z: 20 28.406 1.948 0.847 0.931 1.000 0.895 CB 1.265 20 residues pruned to eliminate duplicates Z: 97 64.600 2.261 0.801 0.584 0.906 0.531 CB 1.648 97 residues pruned to eliminate duplicates Z: 24 22.638 2.063 0.517 0.539 1.000 0.739 CB 1.452 24 residues pruned to eliminate duplicates Z: 10 26.086 2.193 1.336 0.915 0.889 0.556 CB 1.350 10 residues pruned to eliminate duplicates Z: 26 31.962 2.155 0.683 0.637 0.960 0.720 CB 1.615 26 residues pruned to eliminate duplicates Z: 10 30.536 2.240 1.326 0.918 1.000 0.889 CB 1.378 10 residues pruned to eliminate duplicates Z: 19 28.155 1.995 0.720 0.932 1.000 0.722 CB 1.350 19 residues pruned to eliminate duplicates Z: 48 39.735 1.978 0.784 0.716 0.979 0.681 CB 1.380 48 residues pruned to eliminate duplicates Z: 10 34.212 2.256 1.442 0.912 1.000 0.778 CB 1.466 10 residues pruned to eliminate duplicates Z: 19 28.167 2.027 0.896 0.920 0.944 0.500 CA 1.288 19 residues pruned to eliminate duplicates Z: 13 22.138 2.007 0.433 0.902 1.000 0.750 CA 1.586 13 residues pruned to eliminate duplicates Z: 19 42.230 2.366 1.111 0.943 0.944 0.500 CB 1.462 19 residues pruned to eliminate duplicates Z: 19 41.464 2.319 1.006 0.866 1.000 0.611 CA 1.537 19 residues pruned to eliminate duplicates Z: 12 15.400 1.962 0.343 0.890 1.000 0.727 CA 1.268 12 residues pruned to eliminate duplicates Z: 19 48.702 2.327 1.170 0.958 1.000 0.722 CA 1.560 19 residues pruned to eliminate duplicates Z: 20 44.191 2.261 1.243 0.921 1.000 0.632 CB 1.407 20 residues pruned to eliminate duplicates Z: 12 31.627 2.321 0.974 0.862 1.000 0.727 CB 1.528 12 residues pruned to eliminate duplicates Z: 10 29.453 2.234 1.041 0.923 1.000 1.000 CB 1.513 10 residues pruned to eliminate duplicates Z: 10 30.946 2.283 0.928 0.875 1.000 0.889 CB 1.705 10 residues pruned to eliminate duplicates Z: 31 37.873 2.098 0.818 0.754 0.967 0.733 CB 1.496 18 residues pruned to eliminate duplicates Z: 20 29.979 2.236 0.516 0.901 0.947 0.895 CB 1.529 20 residues pruned to eliminate duplicates Z: 12 23.337 1.974 0.902 0.909 1.000 0.818 CA 1.329 13 residues pruned to eliminate duplicates Z: 37 40.721 2.169 0.867 0.587 0.944 0.667 CA 1.632 37 residues pruned to eliminate duplicates Z: 77 44.952 2.036 0.659 0.601 0.947 0.697 CB 1.464 77 residues pruned to eliminate duplicates Z: 12 16.629 1.923 0.587 0.919 0.909 0.818 CA 1.274 12 residues pruned to eliminate duplicates Z: 7 7.474 1.655 0.369 0.799 0.833 0.833 CA 1.244 7 residues pruned to eliminate duplicates Z: 11 31.294 2.465 0.663 0.895 1.000 0.800 CA 1.731 11 residues pruned to eliminate duplicates Z: 109 69.419 2.256 0.820 0.602 0.917 0.630 CB 1.611 109 residues pruned to eliminate duplicates Z: 26 30.496 2.204 0.663 0.625 0.960 0.760 CA 1.540 26 residues pruned to eliminate duplicates Z: 20 27.090 1.939 0.872 0.938 0.947 0.684 CB 1.257 20 residues pruned to eliminate duplicates Z: 12 14.155 1.887 0.369 0.910 0.909 0.909 CA 1.289 12 residues pruned to eliminate duplicates Z: 18 47.736 2.409 0.988 0.952 1.000 0.824 CB 1.665 18 residues pruned to eliminate duplicates Z: 19 25.846 2.037 0.746 0.922 0.944 0.722 CA 1.275 19 residues pruned to eliminate duplicates Z: 18 21.248 2.006 0.393 0.918 1.000 0.882 CB 1.300 18 residues pruned to eliminate duplicates Z: 86 49.592 2.095 0.649 0.572 0.976 0.612 CB 1.487 86 residues pruned to eliminate duplicates Z: 60 53.275 2.281 0.711 0.585 0.949 0.627 CA 1.726 60 residues pruned to eliminate duplicates Z: 11 24.599 1.995 1.148 0.902 1.000 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 75 57.723 2.267 0.782 0.544 0.946 0.649 CB 1.682 75 residues pruned to eliminate duplicates Z: 17 21.933 2.039 0.465 0.917 1.000 0.750 CA 1.296 17 residues pruned to eliminate duplicates Z: 21 17.222 1.964 0.489 0.467 0.900 0.650 CA 1.512 21 residues pruned to eliminate duplicates Z: 18 24.689 2.029 0.559 0.924 1.000 0.765 CB 1.329 18 residues pruned to eliminate duplicates Z: 10 34.378 2.265 1.430 0.930 1.000 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 10 7.718 1.690 0.830 0.508 0.889 0.556 CB 0.928 Z: 19 38.964 2.302 0.923 0.905 1.000 0.556 CB 1.477 19 residues pruned to eliminate duplicates Z: 78 51.647 2.183 0.888 0.576 0.896 0.610 CB 1.481 76 residues pruned to eliminate duplicates Z: 10 29.090 2.239 1.371 0.905 0.889 0.778 CB 1.462 10 residues pruned to eliminate duplicates Z: 19 46.683 2.264 1.403 0.950 0.944 0.611 CA 1.477 19 residues pruned to eliminate duplicates Z: 26 26.588 1.997 0.715 0.618 0.960 0.760 CB 1.446 26 residues pruned to eliminate duplicates Z: 6 5.138 1.553 0.294 0.667 1.000 0.800 CB 0.980 Z: 26 27.822 2.027 0.663 0.607 1.000 0.600 CB 1.492 26 residues pruned to eliminate duplicates Z: 25 17.935 2.098 0.599 0.379 0.792 0.500 CB 1.568 25 residues pruned to eliminate duplicates Z: 38 38.378 2.160 0.779 0.584 0.919 0.649 CA 1.648 38 residues pruned to eliminate duplicates Z: 8 6.657 1.574 0.394 0.665 1.000 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 7 8.011 1.845 0.544 0.706 0.833 0.500 CA 1.142 7 residues pruned to eliminate duplicates Z: 110 73.487 2.245 0.894 0.604 0.927 0.615 CB 1.618 109 residues pruned to eliminate duplicates Z: 24 29.187 2.038 0.925 0.882 0.913 0.696 CA 1.230 24 residues pruned to eliminate duplicates Z: 13 19.566 1.991 0.395 0.918 1.000 0.750 CA 1.435 13 residues pruned to eliminate duplicates Z: 59 43.098 2.029 0.678 0.682 0.983 0.759 CB 1.431 59 residues pruned to eliminate duplicates Z: 19 23.321 2.016 0.559 0.889 0.944 0.667 CB 1.333 19 residues pruned to eliminate duplicates Z: 46 39.344 2.195 0.712 0.518 0.933 0.667 CA 1.642 46 residues pruned to eliminate duplicates Z: 12 7.120 1.819 0.195 0.392 0.727 0.545 N 1.523 12 residues pruned to eliminate duplicates Z: 18 48.276 2.393 0.951 0.944 1.000 0.882 CB 1.737 18 residues pruned to eliminate duplicates Z: 108 70.795 2.268 0.831 0.593 0.916 0.636 CB 1.646 109 residues pruned to eliminate duplicates Z: 6 3.869 1.876 0.430 0.761 0.800 0.600 CB 0.639 6 residues pruned to eliminate duplicates Z: 34 26.841 1.966 0.724 0.584 0.909 0.576 CA 1.400 34 residues pruned to eliminate duplicates Z: 11 30.892 2.420 0.735 0.909 0.900 0.900 CB 1.835 11 residues pruned to eliminate duplicates Z: 19 24.613 1.991 0.579 0.924 1.000 0.611 CB 1.296 19 residues pruned to eliminate duplicates Z: 13 12.129 1.886 0.240 0.900 0.917 0.667 CA 1.167 13 residues pruned to eliminate duplicates Z: 11 25.134 2.197 0.757 0.923 1.000 1.000 CA 1.447 11 residues pruned to eliminate duplicates Z: 12 16.461 1.960 0.473 0.887 0.909 0.455 CA 1.362 12 residues pruned to eliminate duplicates Z: 108 65.889 2.229 0.886 0.581 0.888 0.533 CB 1.579 108 residues pruned to eliminate duplicates Z: 7 6.159 1.760 0.735 0.554 0.833 0.667 CB 0.938 6 residues pruned to eliminate duplicates Z: 10 30.623 2.340 1.297 0.915 0.889 0.556 CB 1.509 10 residues pruned to eliminate duplicates Z: 12 19.469 1.953 0.612 0.912 0.909 0.727 CA 1.452 12 residues pruned to eliminate duplicates Z: 36 34.222 2.043 0.686 0.736 1.000 0.800 CB 1.358 36 residues pruned to eliminate duplicates Z: 79 63.303 2.296 0.818 0.602 0.962 0.705 CB 1.621 78 residues pruned to eliminate duplicates Z: 108 71.560 2.260 0.842 0.592 0.944 0.664 CB 1.613 108 residues pruned to eliminate duplicates Z: 133 72.952 2.194 0.770 0.625 0.939 0.689 CB 1.547 133 residues pruned to eliminate duplicates Z: 108 70.737 2.257 0.824 0.607 0.916 0.692 CB 1.638 108 residues pruned to eliminate duplicates Z: 11 27.822 2.274 0.952 0.904 1.000 0.500 CA 1.412 11 residues pruned to eliminate duplicates Z: 60 47.424 2.170 0.904 0.599 0.864 0.644 CB 1.572 60 residues pruned to eliminate duplicates Z: 11 15.751 1.946 0.802 0.595 1.000 0.800 CA 1.297 11 residues pruned to eliminate duplicates Z: 27 24.956 2.190 0.667 0.451 0.885 0.538 CB 1.593 27 residues pruned to eliminate duplicates Z: 8 14.990 1.941 0.743 0.791 1.000 1.000 CB 1.297 Z: 74 60.992 2.291 0.838 0.619 0.959 0.685 CB 1.580 74 residues pruned to eliminate duplicates Z: 18 42.261 2.396 1.034 0.941 0.941 0.706 CA 1.552 18 residues pruned to eliminate duplicates Z: 12 27.975 2.322 0.910 0.903 1.000 0.636 CA 1.356 12 residues pruned to eliminate duplicates Z: 19 19.781 1.991 0.279 0.920 1.000 0.944 CB 1.290 19 residues pruned to eliminate duplicates Z: 34 54.803 2.280 1.059 0.789 1.000 0.758 CB 1.577 34 residues pruned to eliminate duplicates Z: 11 28.858 2.296 1.172 0.915 1.000 0.700 CA 1.293 11 residues pruned to eliminate duplicates Z: 6 6.699 1.533 0.719 0.796 0.800 0.600 CA 1.096 6 residues pruned to eliminate duplicates Z: 11 26.318 2.245 0.998 0.883 1.000 0.800 CA 1.341 11 residues pruned to eliminate duplicates Z: 8 3.806 1.821 -0.062 0.547 1.000 0.714 CB 0.804 Z: 104 70.701 2.240 0.863 0.616 0.932 0.612 CB 1.605 104 residues pruned to eliminate duplicates Z: 17 33.221 2.084 0.998 0.956 1.000 0.750 CA 1.370 17 residues pruned to eliminate duplicates Z: 108 70.769 2.268 0.855 0.594 0.907 0.589 CB 1.638 108 residues pruned to eliminate duplicates Z: 12 22.894 1.949 0.725 0.919 1.000 0.727 CA 1.447 12 residues pruned to eliminate duplicates Z: 12 12.234 1.923 0.129 0.922 1.000 0.909 CA 1.195 12 residues pruned to eliminate duplicates Z: 24 26.128 2.049 0.487 0.646 0.957 0.739 CB 1.630 24 residues pruned to eliminate duplicates Z: 144 77.702 2.180 0.837 0.619 0.951 0.671 CB 1.525 144 residues pruned to eliminate duplicates Z: 13 22.974 1.948 0.702 0.875 1.000 0.750 CA 1.455 13 residues pruned to eliminate duplicates Z: 6 2.720 1.847 0.598 0.339 0.600 0.400 CB 0.819 Z: 12 8.105 1.763 0.687 0.407 0.636 0.455 CB 1.424 12 residues pruned to eliminate duplicates Z: 34 35.014 2.093 0.697 0.735 0.970 0.667 CB 1.433 34 residues pruned to eliminate duplicates Z: 25 29.712 2.039 0.716 0.661 0.958 0.833 CA 1.558 25 residues pruned to eliminate duplicates Z: 22 25.786 2.017 0.668 0.854 0.952 0.810 CA 1.297 22 residues pruned to eliminate duplicates Z: 14 6.809 1.808 0.695 0.459 0.692 0.462 CB 0.928 10 residues pruned to eliminate duplicates Z: 19 44.915 2.334 0.944 0.935 1.000 0.667 CB 1.626 19 residues pruned to eliminate duplicates Z: 39 43.040 2.240 0.904 0.678 0.921 0.711 CA 1.510 39 residues pruned to eliminate duplicates Z: 19 21.969 2.136 0.745 0.546 0.944 0.611 CB 1.406 19 residues pruned to eliminate duplicates Z: 11 10.491 1.915 -0.027 0.922 1.000 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 137 68.867 2.173 0.711 0.597 0.963 0.676 CB 1.504 137 residues pruned to eliminate duplicates Z: 10 7.007 1.628 0.090 0.522 0.889 0.667 C 1.449 Z: 6 7.111 1.765 0.384 0.800 0.800 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 19 21.867 1.950 0.725 0.872 0.889 0.444 CB 1.257 19 residues pruned to eliminate duplicates Z: 12 20.985 1.993 0.681 0.877 0.909 0.545 CA 1.508 12 residues pruned to eliminate duplicates Z: 57 34.026 1.933 0.674 0.633 0.911 0.571 CB 1.362 57 residues pruned to eliminate duplicates Z: 19 12.746 1.890 0.690 0.299 0.889 0.444 CB 1.325 19 residues pruned to eliminate duplicates Z: 37 34.921 1.995 0.736 0.711 0.972 0.694 CB 1.427 37 residues pruned to eliminate duplicates Z: 20 25.628 1.879 0.863 0.917 1.000 0.632 CB 1.185 20 residues pruned to eliminate duplicates Z: 66 31.988 1.931 0.546 0.557 0.938 0.538 CB 1.340 66 residues pruned to eliminate duplicates Z: 12 20.252 2.033 0.509 0.874 0.909 0.545 CA 1.594 12 residues pruned to eliminate duplicates Z: 9 7.311 1.654 0.754 0.525 0.875 0.750 CB 0.993 Z: 18 20.108 2.160 0.588 0.548 0.941 0.588 CB 1.442 18 residues pruned to eliminate duplicates Z: 7 3.115 1.586 0.061 0.411 0.833 0.500 C 0.995 Z: 17 5.001 1.806 -0.028 0.307 0.750 0.438 CB 1.177 24 residues pruned to eliminate duplicates Z: 74 55.335 2.279 0.860 0.546 0.918 0.507 CA 1.591 74 residues pruned to eliminate duplicates Z: 142 76.134 2.190 0.820 0.627 0.936 0.695 CB 1.524 142 residues pruned to eliminate duplicates Z: 21 24.638 2.102 0.511 0.577 1.000 0.750 CB 1.611 21 residues pruned to eliminate duplicates Z: 11 20.781 2.004 0.486 0.918 1.000 0.500 CB 1.557 11 residues pruned to eliminate duplicates Z: 78 48.482 2.163 0.823 0.494 0.922 0.649 CB 1.528 78 residues pruned to eliminate duplicates Z: 98 66.230 2.242 0.869 0.571 0.928 0.660 CB 1.616 98 residues pruned to eliminate duplicates Z: 19 19.418 2.088 0.688 0.510 0.944 0.667 CB 1.362 19 residues pruned to eliminate duplicates Z: 18 25.434 2.051 0.644 0.913 1.000 0.706 CA 1.294 18 residues pruned to eliminate duplicates Z: 57 54.915 2.223 1.030 0.633 0.946 0.643 CB 1.517 57 residues pruned to eliminate duplicates Z: 7 3.582 1.608 -0.205 0.516 0.833 0.500 O 1.351 Z: 20 15.488 1.847 0.296 0.890 0.947 0.842 CB 1.127 20 residues pruned to eliminate duplicates Z: 18 37.087 2.328 0.720 0.910 1.000 0.765 CB 1.593 18 residues pruned to eliminate duplicates Z: 6 4.509 1.479 0.474 0.613 0.800 0.600 CA 1.039 6 residues pruned to eliminate duplicates Z: 19 20.018 2.009 0.360 0.890 0.944 0.722 CA 1.315 19 residues pruned to eliminate duplicates Z: 73 46.836 2.128 0.873 0.588 0.875 0.569 CB 1.454 73 residues pruned to eliminate duplicates Z: 40 24.551 2.064 0.601 0.450 0.795 0.538 CB 1.575 40 residues pruned to eliminate duplicates Z: 9 18.537 2.085 0.858 0.893 0.875 0.375 CB 1.388 9 residues pruned to eliminate duplicates Z: 10 28.987 2.225 1.069 0.893 1.000 0.778 CA 1.507 10 residues pruned to eliminate duplicates Z: 10 5.724 1.653 0.759 0.507 0.889 0.556 CB 0.733 4 residues pruned to eliminate duplicates Z: 12 7.649 1.766 0.435 0.380 0.909 0.545 N 1.138 Z: 19 18.196 1.989 0.248 0.914 1.000 0.944 CB 1.222 19 residues pruned to eliminate duplicates Z: 16 14.529 1.876 0.674 0.401 0.933 0.600 CA 1.421 16 residues pruned to eliminate duplicates Z: 9 4.883 1.700 0.172 0.478 0.750 0.625 CB 1.181 Z: 19 26.034 2.099 0.868 0.582 0.944 0.722 CB 1.531 19 residues pruned to eliminate duplicates Z: 6 4.444 1.492 0.339 0.752 0.800 0.600 CA 0.993 6 residues pruned to eliminate duplicates Z: 10 24.716 2.193 1.080 0.887 0.889 0.889 CB 1.465 10 residues pruned to eliminate duplicates Z: 14 14.478 1.825 0.369 0.900 0.923 0.846 CA 1.243 14 residues pruned to eliminate duplicates Z: 12 2.806 1.643 0.217 0.259 0.636 0.364 CB 0.876 5 residues pruned to eliminate duplicates Z: 19 41.186 2.281 1.190 0.904 1.000 0.500 CA 1.383 19 residues pruned to eliminate duplicates Z: 31 30.688 2.168 0.689 0.532 1.000 0.500 CB 1.483 31 residues pruned to eliminate duplicates Z: 12 19.522 1.987 0.497 0.875 0.909 0.636 CB 1.583 12 residues pruned to eliminate duplicates Z: 48 38.490 2.162 0.780 0.539 0.894 0.638 CB 1.572 48 residues pruned to eliminate duplicates 6 1.444 1.261 0.035 0.233 0.800 0.200 O 0.844 ? Z: 31 38.083 2.204 0.671 0.686 0.967 0.700 CA 1.647 31 residues pruned to eliminate duplicates Z: 18 27.605 2.127 0.936 0.911 0.882 0.353 CB 1.305 18 residues pruned to eliminate duplicates Z: 19 23.844 2.101 0.940 0.570 0.889 0.667 CB 1.450 19 residues pruned to eliminate duplicates Z: 18 19.614 2.035 0.352 0.916 1.000 0.941 CA 1.221 18 residues pruned to eliminate duplicates Z: 6 4.819 1.579 0.141 0.508 1.000 0.600 N 1.187 Z: 8 7.136 1.656 0.480 0.689 0.714 0.429 CA 1.296 8 residues pruned to eliminate duplicates Z: 21 17.715 1.889 0.286 0.900 1.000 0.850 CA 1.165 21 residues pruned to eliminate duplicates Z: 51 54.924 2.254 1.007 0.662 0.960 0.800 CB 1.540 52 residues pruned to eliminate duplicates Z: 19 15.841 1.962 0.217 0.846 0.944 0.778 CA 1.231 19 residues pruned to eliminate duplicates Z: 15 29.336 2.161 0.983 0.536 1.000 0.643 CB 1.767 15 residues pruned to eliminate duplicates Z: 39 48.048 2.213 1.099 0.725 0.921 0.684 CB 1.487 39 residues pruned to eliminate duplicates Z: 32 28.626 1.951 0.671 0.730 0.935 0.806 CB 1.370 42 residues pruned to eliminate duplicates Z: 41 30.485 2.165 0.583 0.424 0.925 0.600 CA 1.645 41 residues pruned to eliminate duplicates Z: 10 19.036 2.016 0.425 0.933 1.000 1.000 CA 1.540 10 residues pruned to eliminate duplicates Z: 7 4.370 1.699 -0.185 0.705 1.000 0.833 CB 1.069 Z: 7 5.145 1.662 0.445 0.627 0.667 0.667 CA 1.164 7 residues pruned to eliminate duplicates Z: 11 26.876 2.093 1.249 0.913 0.900 0.600 CB 1.419 11 residues pruned to eliminate duplicates Z: 12 17.556 1.938 0.411 0.912 1.000 0.545 CA 1.371 12 residues pruned to eliminate duplicates Z: 19 18.168 1.922 0.358 0.911 1.000 0.722 CA 1.164 18 residues pruned to eliminate duplicates Z: 21 15.357 1.870 0.179 0.874 0.950 0.750 CB 1.194 21 residues pruned to eliminate duplicates Z: 26 28.666 2.023 0.776 0.744 0.960 0.720 CA 1.336 26 residues pruned to eliminate duplicates Z: 31 19.036 1.818 0.670 0.610 0.833 0.600 CA 1.238 31 residues pruned to eliminate duplicates Z: 19 19.899 1.997 0.309 0.929 1.000 0.833 CA 1.256 19 residues pruned to eliminate duplicates Z: 72 54.443 2.232 0.792 0.551 0.944 0.620 CB 1.630 72 residues pruned to eliminate duplicates Z: 17 25.091 2.083 0.588 0.944 1.000 1.000 CA 1.313 17 residues pruned to eliminate duplicates Z: 100 49.001 2.079 0.612 0.588 0.919 0.616 CB 1.470 100 residues pruned to eliminate duplicates Z: 6 3.593 1.524 0.310 0.353 1.000 0.200 N 0.944 Z: 19 24.601 1.974 0.588 0.900 1.000 0.833 CA 1.322 19 residues pruned to eliminate duplicates Z: 79 51.895 2.173 0.769 0.524 0.923 0.654 CA 1.617 79 residues pruned to eliminate duplicates Z: 11 37.310 2.464 0.941 0.889 1.000 0.700 CB 1.775 11 residues pruned to eliminate duplicates Z: 96 64.598 2.259 0.806 0.584 0.905 0.621 CA 1.655 96 residues pruned to eliminate duplicates Z: 9 4.297 1.484 0.269 0.340 0.875 0.375 CB 1.097 Z: 62 48.248 2.218 0.694 0.567 0.918 0.574 CA 1.678 62 residues pruned to eliminate duplicates Z: 7 2.607 1.540 -0.141 0.518 1.000 0.667 CB 0.790 6 residues pruned to eliminate duplicates Z: 25 18.578 2.084 0.582 0.406 0.917 0.500 CB 1.386 25 residues pruned to eliminate duplicates Z: 64 51.216 2.254 0.811 0.586 0.905 0.683 CB 1.608 64 residues pruned to eliminate duplicates Z: 45 46.308 2.214 0.899 0.665 0.955 0.636 CB 1.493 45 residues pruned to eliminate duplicates Z: 37 32.261 2.023 0.872 0.566 0.889 0.611 CB 1.498 37 residues pruned to eliminate duplicates Z: 36 39.432 2.177 0.914 0.686 0.914 0.543 CB 1.476 36 residues pruned to eliminate duplicates Z: 20 19.022 1.939 0.869 0.587 0.895 0.579 CB 1.239 20 residues pruned to eliminate duplicates Z: 6 9.594 2.023 0.335 0.764 1.000 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 21 21.181 1.982 0.526 0.530 1.000 0.600 CB 1.520 21 residues pruned to eliminate duplicates Z: 15 19.197 1.932 0.819 0.533 1.000 0.786 CB 1.413 15 residues pruned to eliminate duplicates Z: 104 62.566 2.187 0.818 0.562 0.922 0.631 CA 1.583 104 residues pruned to eliminate duplicates Z: 39 38.365 2.123 0.742 0.571 0.947 0.711 CB 1.659 39 residues pruned to eliminate duplicates Z: 10 16.663 2.082 0.759 0.846 0.667 0.333 CA 1.691 10 residues pruned to eliminate duplicates Z: 7 2.846 1.202 0.727 0.317 0.833 0.500 C 0.822 Z: 46 31.571 2.241 0.667 0.479 0.822 0.533 CB 1.566 46 residues pruned to eliminate duplicates Z: 10 17.975 2.020 0.892 0.843 0.889 0.444 CA 1.314 10 residues pruned to eliminate duplicates Z: 20 26.303 1.905 0.804 0.879 1.000 0.737 CA 1.273 20 residues pruned to eliminate duplicates Z: 10 10.906 1.824 0.606 0.606 1.000 0.556 CA 1.121 10 residues pruned to eliminate duplicates Z: 13 9.163 1.635 0.531 0.435 1.000 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 19 17.254 1.921 0.188 0.940 1.000 1.000 CB 1.238 19 residues pruned to eliminate duplicates 6 1.174 1.162 0.363 0.417 0.600 0.600 CB 0.602 ? Z: 89 63.751 2.239 0.854 0.560 0.920 0.648 CB 1.678 89 residues pruned to eliminate duplicates Z: 32 34.683 2.229 0.771 0.571 0.903 0.839 CA 1.632 32 residues pruned to eliminate duplicates Z: 18 16.434 1.990 0.710 0.423 0.941 0.706 CB 1.348 18 residues pruned to eliminate duplicates Z: 42 44.505 2.128 1.023 0.681 0.927 0.512 CA 1.475 42 residues pruned to eliminate duplicates Z: 28 23.225 1.876 0.639 0.731 0.926 0.704 CB 1.275 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 32.402 2.129 1.317 0.783 0.923 0.692 CB 1.539 14 residues pruned to eliminate duplicates Z: 35 43.527 2.258 0.851 0.725 0.971 0.794 CA 1.502 35 residues pruned to eliminate duplicates Z: 66 49.633 2.112 0.899 0.638 0.877 0.646 CB 1.538 66 residues pruned to eliminate duplicates Z: 33 58.607 2.339 1.100 0.797 1.000 0.719 CB 1.625 33 residues pruned to eliminate duplicates Z: 38 49.964 2.267 1.006 0.718 0.946 0.676 CB 1.568 38 residues pruned to eliminate duplicates Z: 147 73.963 2.183 0.724 0.604 0.952 0.644 CB 1.548 147 residues pruned to eliminate duplicates Z: 10 45.228 2.377 1.558 0.904 1.000 0.778 CA 1.766 10 residues pruned to eliminate duplicates Z: 38 51.677 2.307 1.056 0.711 0.946 0.649 CB 1.563 38 residues pruned to eliminate duplicates Z: 10 36.349 2.399 1.361 0.898 0.889 0.889 CA 1.721 10 residues pruned to eliminate duplicates Z: 112 72.136 2.219 0.867 0.585 0.946 0.649 CA 1.610 111 residues pruned to eliminate duplicates Z: 11 35.225 2.349 1.502 0.832 0.900 0.800 CB 1.580 11 residues pruned to eliminate duplicates Z: 120 71.111 2.215 0.790 0.609 0.941 0.681 CB 1.575 121 residues pruned to eliminate duplicates Z: 20 43.208 2.390 0.811 0.858 1.000 0.789 CB 1.686 20 residues pruned to eliminate duplicates Z: 34 49.619 2.320 0.975 0.775 0.939 0.727 CA 1.574 34 residues pruned to eliminate duplicates Z: 110 73.381 2.256 0.857 0.609 0.927 0.688 CB 1.633 110 residues pruned to eliminate duplicates Z: 85 62.334 2.250 0.879 0.623 0.929 0.655 CB 1.543 84 residues pruned to eliminate duplicates Z: 18 48.131 2.421 0.921 0.949 1.000 0.824 CA 1.733 18 residues pruned to eliminate duplicates Z: 111 71.581 2.248 0.848 0.600 0.936 0.700 CB 1.596 111 residues pruned to eliminate duplicates Z: 96 64.146 2.252 0.786 0.574 0.947 0.579 CB 1.609 96 residues pruned to eliminate duplicates Z: 111 75.628 2.236 0.913 0.608 0.945 0.636 CB 1.609 111 residues pruned to eliminate duplicates Z: 18 51.752 2.424 1.090 0.957 1.000 0.824 CB 1.701 18 residues pruned to eliminate duplicates Z: 66 61.525 2.267 0.982 0.628 0.938 0.662 CB 1.604 66 residues pruned to eliminate duplicates Z: 98 64.736 2.237 0.856 0.576 0.928 0.588 CB 1.586 98 residues pruned to eliminate duplicates Z: 148 76.151 2.192 0.792 0.604 0.932 0.660 CB 1.553 148 residues pruned to eliminate duplicates Z: 109 71.462 2.245 0.841 0.620 0.907 0.630 CB 1.638 109 residues pruned to eliminate duplicates Z: 149 79.487 2.189 0.780 0.617 0.966 0.662 CB 1.553 148 residues pruned to eliminate duplicates Z: 19 49.942 2.376 1.172 0.951 1.000 0.722 CB 1.572 19 residues pruned to eliminate duplicates Z: 110 71.045 2.228 0.889 0.592 0.936 0.578 CB 1.583 110 residues pruned to eliminate duplicates Z: 24 37.901 2.278 0.941 0.731 0.957 0.652 CB 1.517 24 residues pruned to eliminate duplicates Z: 110 74.218 2.254 0.872 0.605 0.936 0.633 CB 1.629 110 residues pruned to eliminate duplicates Z: 89 60.411 2.267 0.784 0.579 0.898 0.636 CB 1.644 89 residues pruned to eliminate duplicates Z: 103 61.465 2.207 0.790 0.548 0.922 0.618 CB 1.595 103 residues pruned to eliminate duplicates Z: 42 34.210 2.318 0.485 0.491 0.927 0.683 CB 1.690 42 residues pruned to eliminate duplicates Z: 87 64.574 2.286 0.905 0.576 0.919 0.558 CB 1.618 87 residues pruned to eliminate duplicates Z: 77 52.212 2.239 0.738 0.509 0.934 0.579 CB 1.633 77 residues pruned to eliminate duplicates Z: 41 38.056 2.296 0.666 0.480 0.975 0.625 CB 1.646 41 residues pruned to eliminate duplicates Z: 109 74.458 2.259 0.879 0.584 0.963 0.620 CB 1.617 109 residues pruned to eliminate duplicates Z: 76 56.133 2.236 0.800 0.527 0.960 0.627 CB 1.634 76 residues pruned to eliminate duplicates Z: 78 51.427 2.171 0.749 0.518 0.935 0.675 CA 1.622 78 residues pruned to eliminate duplicates Z: 85 49.561 2.085 0.750 0.544 0.929 0.631 CB 1.528 85 residues pruned to eliminate duplicates Z: 147 77.188 2.203 0.763 0.616 0.932 0.644 CB 1.582 148 residues pruned to eliminate duplicates Z: 6 4.972 1.654 1.235 0.309 0.800 0.800 N 0.929 6 residues pruned to eliminate duplicates Z: 91 51.568 2.148 0.652 0.567 0.911 0.678 CB 1.577 91 residues pruned to eliminate duplicates Z: 103 60.496 2.208 0.908 0.509 0.873 0.627 CB 1.615 103 residues pruned to eliminate duplicates Z: 75 59.625 2.296 0.848 0.590 0.932 0.649 CB 1.607 75 residues pruned to eliminate duplicates Z: 101 66.260 2.233 0.898 0.557 0.940 0.580 CB 1.574 101 residues pruned to eliminate duplicates Z: 109 68.905 2.254 0.861 0.583 0.907 0.648 CB 1.609 109 residues pruned to eliminate duplicates Z: 77 53.167 2.240 0.767 0.523 0.921 0.592 CB 1.635 77 residues pruned to eliminate duplicates Z: 148 77.647 2.197 0.796 0.620 0.946 0.687 CB 1.533 148 residues pruned to eliminate duplicates Z: 67 62.177 2.290 1.007 0.641 0.909 0.500 CB 1.606 67 residues pruned to eliminate duplicates Z: 109 76.659 2.272 0.915 0.596 0.935 0.537 CB 1.654 109 residues pruned to eliminate duplicates Z: 76 53.341 2.240 0.747 0.528 0.933 0.587 CB 1.642 76 residues pruned to eliminate duplicates Z: 142 76.352 2.219 0.770 0.616 0.936 0.645 CB 1.567 142 residues pruned to eliminate duplicates Z: 115 55.733 2.143 0.634 0.567 0.930 0.632 CB 1.502 115 residues pruned to eliminate duplicates Z: 86 68.399 2.309 0.957 0.602 0.929 0.682 CB 1.604 86 residues pruned to eliminate duplicates Z: 111 57.711 2.149 0.645 0.559 0.973 0.655 CB 1.512 111 residues pruned to eliminate duplicates Z: 110 73.091 2.261 0.863 0.597 0.945 0.624 CB 1.603 110 residues pruned to eliminate duplicates Z: 116 59.831 2.151 0.676 0.581 0.948 0.670 CB 1.511 116 residues pruned to eliminate duplicates Z: 98 61.262 2.241 0.751 0.570 0.928 0.619 CB 1.596 98 residues pruned to eliminate duplicates Z: 109 71.346 2.254 0.841 0.594 0.944 0.620 CB 1.602 109 residues pruned to eliminate duplicates Z: 110 72.953 2.253 0.876 0.595 0.927 0.661 CB 1.629 110 residues pruned to eliminate duplicates Z: 75 58.812 2.267 0.837 0.618 0.946 0.662 CB 1.552 75 residues pruned to eliminate duplicates Z: 75 62.193 2.280 0.987 0.602 0.932 0.608 CB 1.552 75 residues pruned to eliminate duplicates Z: 75 58.283 2.308 0.849 0.604 0.905 0.703 CB 1.588 75 residues pruned to eliminate duplicates Z: 77 52.534 2.227 0.800 0.538 0.895 0.566 CB 1.618 77 residues pruned to eliminate duplicates Z: 111 70.454 2.241 0.824 0.598 0.936 0.727 CB 1.599 111 residues pruned to eliminate duplicates Z: 88 49.790 2.091 0.659 0.594 0.954 0.701 CB 1.475 88 residues pruned to eliminate duplicates Z: 7 5.924 1.770 0.242 0.421 0.833 0.833 CB 1.434 7 residues pruned to eliminate duplicates Z: 110 75.309 2.260 0.892 0.599 0.945 0.642 CB 1.625 110 residues pruned to eliminate duplicates Z: 59 34.524 2.090 0.710 0.478 0.879 0.603 CB 1.475 59 residues pruned to eliminate duplicates Z: 115 62.318 2.168 0.710 0.580 0.947 0.693 CB 1.539 115 residues pruned to eliminate duplicates Z: 148 79.512 2.196 0.824 0.611 0.952 0.701 CB 1.547 148 residues pruned to eliminate duplicates Z: 80 50.545 2.178 0.734 0.498 0.949 0.620 CA 1.589 80 residues pruned to eliminate duplicates Z: 90 55.251 2.168 0.700 0.550 0.955 0.730 CB 1.584 90 residues pruned to eliminate duplicates Z: 96 71.194 2.273 0.932 0.591 0.926 0.621 CB 1.646 96 residues pruned to eliminate duplicates Z: 110 75.397 2.260 0.903 0.608 0.936 0.688 CB 1.619 110 residues pruned to eliminate duplicates Z: 116 52.566 2.097 0.665 0.526 0.904 0.617 CA 1.513 116 residues pruned to eliminate duplicates Z: 110 78.831 2.250 0.956 0.607 0.945 0.679 CB 1.641 110 residues pruned to eliminate duplicates Z: 48 44.219 2.183 0.913 0.543 0.936 0.617 CB 1.581 48 residues pruned to eliminate duplicates Z: 40 37.034 2.128 0.851 0.552 0.923 0.590 CA 1.550 40 residues pruned to eliminate duplicates Z: 75 39.890 2.137 0.750 0.458 0.838 0.595 CA 1.545 75 residues pruned to eliminate duplicates Z: 37 34.988 2.120 0.884 0.553 0.917 0.611 CA 1.513 37 residues pruned to eliminate duplicates Z: 76 51.749 2.202 0.718 0.511 0.960 0.613 CA 1.628 76 residues pruned to eliminate duplicates Z: 78 54.336 2.179 0.856 0.516 0.935 0.636 CA 1.612 78 residues pruned to eliminate duplicates Z: 27 30.905 2.018 0.907 0.595 1.000 0.654 CB 1.439 27 residues pruned to eliminate duplicates Z: 28 25.378 1.955 0.745 0.592 0.889 0.630 CA 1.475 28 residues pruned to eliminate duplicates Z: 26 27.877 2.042 0.789 0.591 0.960 0.720 CB 1.457 26 residues pruned to eliminate duplicates Z: 27 25.420 1.993 0.592 0.586 1.000 0.538 CA 1.446 27 residues pruned to eliminate duplicates Z: 110 75.288 2.242 0.910 0.601 0.945 0.697 CB 1.618 110 residues pruned to eliminate duplicates Z: 111 70.951 2.238 0.894 0.584 0.936 0.673 CB 1.572 111 residues pruned to eliminate duplicates Z: 25 29.358 2.032 0.770 0.648 0.958 0.667 CA 1.514 25 residues pruned to eliminate duplicates Z: 110 65.645 2.187 0.815 0.599 0.945 0.642 CB 1.525 110 residues pruned to eliminate duplicates Z: 66 38.862 1.984 0.490 0.649 0.985 0.631 CA 1.442 66 residues pruned to eliminate duplicates Z: 65 39.955 2.023 0.560 0.655 0.953 0.750 CB 1.438 65 residues pruned to eliminate duplicates Z: 50 39.529 2.121 0.820 0.511 0.959 0.612 CB 1.510 50 residues pruned to eliminate duplicates Z: 114 65.578 2.182 0.856 0.567 0.929 0.619 CB 1.537 114 residues pruned to eliminate duplicates Z: 41 39.736 2.146 0.794 0.563 0.975 0.700 CA 1.575 41 residues pruned to eliminate duplicates Z: 29 28.088 2.023 0.792 0.565 0.929 0.679 CB 1.481 29 residues pruned to eliminate duplicates Z: 109 79.519 2.282 0.912 0.597 0.963 0.667 CB 1.660 109 residues pruned to eliminate duplicates Z: 50 40.577 2.142 0.804 0.500 0.959 0.612 CB 1.565 50 residues pruned to eliminate duplicates Z: 109 73.340 2.260 0.890 0.588 0.944 0.685 CB 1.608 109 residues pruned to eliminate duplicates Z: 26 29.217 1.984 0.897 0.604 1.000 0.520 CB 1.406 26 residues pruned to eliminate duplicates Z: 109 70.638 2.249 0.856 0.575 0.954 0.676 CB 1.588 109 residues pruned to eliminate duplicates Z: 25 29.264 2.014 0.848 0.594 1.000 0.792 CA 1.467 25 residues pruned to eliminate duplicates Z: 63 42.020 2.021 0.661 0.659 0.968 0.694 CB 1.418 63 residues pruned to eliminate duplicates Z: 90 53.556 2.137 0.787 0.570 0.921 0.640 CB 1.508 90 residues pruned to eliminate duplicates Z: 87 48.848 2.094 0.686 0.572 0.965 0.640 CB 1.442 87 residues pruned to eliminate duplicates Z: 66 39.046 1.986 0.580 0.636 0.954 0.769 CB 1.424 66 residues pruned to eliminate duplicates Z: 13 9.798 1.754 0.049 0.781 1.000 0.917 CB 1.200 13 residues pruned to eliminate duplicates Z: 94 51.852 2.140 0.706 0.528 0.935 0.634 CB 1.532 94 residues pruned to eliminate duplicates Z: 147 74.240 2.174 0.810 0.571 0.945 0.610 CB 1.542 147 residues pruned to eliminate duplicates Z: 143 79.809 2.205 0.840 0.618 0.958 0.648 CB 1.541 143 residues pruned to eliminate duplicates Z: 38 30.740 2.044 0.506 0.691 0.973 0.703 CB 1.417 39 residues pruned to eliminate duplicates Z: 19 16.873 2.020 0.150 0.872 0.944 0.722 CB 1.321 19 residues pruned to eliminate duplicates Z: 116 63.920 2.106 0.798 0.623 0.957 0.652 CB 1.465 116 residues pruned to eliminate duplicates Z: 57 38.890 1.977 0.692 0.686 0.964 0.768 CB 1.359 57 residues pruned to eliminate duplicates Z: 42 24.115 1.889 0.367 0.643 0.976 0.707 CB 1.308 42 residues pruned to eliminate duplicates Z: 64 41.764 2.017 0.632 0.647 0.968 0.683 CB 1.438 64 residues pruned to eliminate duplicates Z: 87 54.956 2.102 0.786 0.592 0.977 0.686 CB 1.480 87 residues pruned to eliminate duplicates Z: 113 63.295 2.163 0.723 0.578 0.955 0.670 CB 1.558 113 residues pruned to eliminate duplicates Z: 49 35.538 1.983 0.628 0.686 1.000 0.667 CB 1.339 49 residues pruned to eliminate duplicates Z: 65 45.692 2.030 0.678 0.666 1.000 0.656 CB 1.438 64 residues pruned to eliminate duplicates Z: 19 24.247 2.050 0.465 0.911 1.000 0.778 CB 1.348 19 residues pruned to eliminate duplicates Z: 115 64.061 2.163 0.756 0.569 0.947 0.763 CB 1.558 115 residues pruned to eliminate duplicates Z: 41 27.649 1.972 0.477 0.647 1.000 0.725 CB 1.308 41 residues pruned to eliminate duplicates Z: 32 28.776 2.064 0.494 0.729 1.000 0.742 CB 1.364 32 residues pruned to eliminate duplicates Z: 115 63.341 2.162 0.743 0.567 0.965 0.632 CB 1.530 115 residues pruned to eliminate duplicates Z: 63 37.964 2.016 0.553 0.647 0.968 0.726 CB 1.388 63 residues pruned to eliminate duplicates Z: 38 32.477 2.047 0.525 0.723 1.000 0.757 CB 1.399 39 residues pruned to eliminate duplicates Z: 6 6.775 1.781 0.697 0.709 0.800 0.400 CA 1.036 6 residues pruned to eliminate duplicates Z: 108 61.474 2.167 0.736 0.578 0.953 0.682 CB 1.537 108 residues pruned to eliminate duplicates Z: 148 80.365 2.188 0.826 0.620 0.952 0.660 CB 1.555 148 residues pruned to eliminate duplicates Z: 63 45.875 2.038 0.713 0.674 0.984 0.710 CB 1.445 63 residues pruned to eliminate duplicates Z: 64 43.478 2.018 0.728 0.657 0.952 0.698 CB 1.426 64 residues pruned to eliminate duplicates Z: 23 29.406 2.155 0.687 0.598 1.000 0.727 CB 1.571 23 residues pruned to eliminate duplicates Z: 6 5.060 1.631 0.827 0.304 1.000 0.200 CA 0.944 6 residues pruned to eliminate duplicates Z: 20 20.659 2.054 0.471 0.530 1.000 0.737 CB 1.524 20 residues pruned to eliminate duplicates Z: 63 42.953 2.038 0.608 0.673 1.000 0.758 CB 1.419 63 residues pruned to eliminate duplicates Z: 149 79.352 2.176 0.822 0.603 0.966 0.730 CB 1.544 149 residues pruned to eliminate duplicates Z: 65 44.748 2.044 0.688 0.667 0.969 0.750 CB 1.434 65 residues pruned to eliminate duplicates Z: 64 43.317 2.013 0.649 0.666 0.984 0.762 CB 1.432 64 residues pruned to eliminate duplicates Z: 64 42.292 2.012 0.648 0.653 0.984 0.794 CB 1.415 64 residues pruned to eliminate duplicates Z: 90 49.371 2.100 0.692 0.561 0.944 0.652 CB 1.471 90 residues pruned to eliminate duplicates Z: 32 28.852 2.022 0.652 0.716 0.935 0.677 CA 1.363 32 residues pruned to eliminate duplicates Z: 36 32.561 2.057 0.585 0.730 0.971 0.657 CB 1.413 36 residues pruned to eliminate duplicates Z: 37 31.614 2.049 0.671 0.711 0.944 0.750 CB 1.345 37 residues pruned to eliminate duplicates Z: 32 27.924 2.055 0.499 0.710 0.935 0.677 CA 1.437 32 residues pruned to eliminate duplicates Z: 32 35.095 2.102 0.663 0.742 1.000 0.677 CB 1.452 32 residues pruned to eliminate duplicates Z: 26 30.036 2.021 0.666 0.753 0.960 0.640 CA 1.483 26 residues pruned to eliminate duplicates Z: 37 35.410 2.035 0.774 0.729 0.972 0.722 CB 1.368 37 residues pruned to eliminate duplicates Z: 36 35.861 2.061 0.734 0.718 0.971 0.714 CB 1.434 36 residues pruned to eliminate duplicates Z: 34 38.734 2.096 0.829 0.727 1.000 0.636 CB 1.434 36 residues pruned to eliminate duplicates Z: 19 31.305 1.987 0.930 0.915 1.000 0.611 CA 1.360 19 residues pruned to eliminate duplicates Z: 37 34.937 2.065 0.698 0.722 0.972 0.611 CB 1.398 35 residues pruned to eliminate duplicates Z: 16 30.747 2.100 0.826 0.954 1.000 0.600 CA 1.424 18 residues pruned to eliminate duplicates Z: 19 28.792 2.051 0.814 0.936 1.000 0.778 CA 1.271 18 residues pruned to eliminate duplicates Z: 20 28.338 1.989 0.792 0.932 1.000 0.579 CA 1.273 20 residues pruned to eliminate duplicates Z: 37 35.671 2.036 0.744 0.714 1.000 0.667 CB 1.379 37 residues pruned to eliminate duplicates Z: 36 35.581 2.074 0.762 0.728 0.971 0.629 CB 1.379 36 residues pruned to eliminate duplicates Z: 37 35.774 2.056 0.803 0.694 0.972 0.583 CB 1.386 37 residues pruned to eliminate duplicates Z: 35 39.094 2.085 0.802 0.755 1.000 0.647 CB 1.423 35 residues pruned to eliminate duplicates Z: 31 34.686 2.105 0.651 0.758 0.967 0.767 CA 1.498 31 residues pruned to eliminate duplicates Z: 17 20.254 2.142 0.612 0.547 1.000 0.688 CB 1.399 17 residues pruned to eliminate duplicates Z: 35 35.306 2.081 0.706 0.710 1.000 0.647 CB 1.410 35 residues pruned to eliminate duplicates Z: 36 38.391 2.076 0.814 0.727 1.000 0.657 CB 1.404 36 residues pruned to eliminate duplicates Z: 6 14.418 2.134 0.563 0.773 1.000 0.800 CA 1.518 6 residues pruned to eliminate duplicates Z: 34 32.567 2.020 0.735 0.688 0.939 0.606 CA 1.450 34 residues pruned to eliminate duplicates Z: 53 41.812 2.050 0.645 0.701 0.962 0.596 CB 1.488 53 residues pruned to eliminate duplicates Z: 33 36.062 2.055 0.801 0.714 0.969 0.719 CA 1.464 33 residues pruned to eliminate duplicates Z: 37 37.318 2.045 0.766 0.727 1.000 0.639 CB 1.404 37 residues pruned to eliminate duplicates Z: 37 36.081 2.052 0.841 0.710 0.944 0.667 CB 1.393 37 residues pruned to eliminate duplicates Z: 37 36.895 2.054 0.789 0.706 1.000 0.694 CB 1.387 37 residues pruned to eliminate duplicates Z: 18 18.691 2.117 0.780 0.437 0.941 0.588 CB 1.364 18 residues pruned to eliminate duplicates Z: 33 35.548 2.044 0.765 0.749 1.000 0.688 CB 1.395 33 residues pruned to eliminate duplicates Z: 58 55.620 2.234 1.032 0.656 0.947 0.632 CB 1.481 58 residues pruned to eliminate duplicates Z: 13 24.841 2.075 1.164 0.770 0.917 0.833 CA 1.373 13 residues pruned to eliminate duplicates Z: 46 48.804 2.250 0.994 0.671 0.911 0.756 CB 1.520 46 residues pruned to eliminate duplicates Z: 20 19.206 2.048 0.776 0.528 0.842 0.632 CA 1.399 20 residues pruned to eliminate duplicates Z: 77 64.367 2.199 0.946 0.644 0.947 0.697 CB 1.592 77 residues pruned to eliminate duplicates Z: 67 56.062 2.229 0.940 0.624 0.939 0.576 CB 1.512 67 residues pruned to eliminate duplicates Z: 11 23.212 2.052 1.150 0.889 0.900 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 66 55.229 2.258 0.826 0.644 0.954 0.646 CB 1.523 66 residues pruned to eliminate duplicates Z: 74 54.895 2.246 0.815 0.624 0.904 0.603 CB 1.551 74 residues pruned to eliminate duplicates Z: 106 74.389 2.258 0.920 0.609 0.914 0.695 CB 1.651 106 residues pruned to eliminate duplicates Z: 34 53.892 2.281 1.092 0.806 0.970 0.667 CA 1.552 34 residues pruned to eliminate duplicates Z: 34 49.358 2.252 1.065 0.764 0.970 0.727 CA 1.507 35 residues pruned to eliminate duplicates Z: 15 18.445 1.993 0.962 0.657 0.857 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 90 64.065 2.296 0.887 0.563 0.921 0.629 CB 1.601 90 residues pruned to eliminate duplicates Z: 21 36.871 2.304 0.981 0.825 1.000 0.900 CA 1.363 21 residues pruned to eliminate duplicates Z: 105 75.849 2.262 0.931 0.625 0.933 0.673 CB 1.623 105 residues pruned to eliminate duplicates Z: 77 56.132 2.239 0.844 0.575 0.908 0.592 CB 1.598 77 residues pruned to eliminate duplicates Z: 35 49.013 2.253 1.055 0.782 0.941 0.735 CB 1.505 35 residues pruned to eliminate duplicates Z: 79 61.762 2.307 0.901 0.533 0.923 0.654 CB 1.673 79 residues pruned to eliminate duplicates Z: 108 72.956 2.262 0.890 0.612 0.916 0.682 CB 1.620 108 residues pruned to eliminate duplicates Z: 35 50.982 2.262 1.144 0.759 0.941 0.588 CB 1.522 35 residues pruned to eliminate duplicates Z: 97 65.108 2.273 0.780 0.580 0.938 0.625 CB 1.622 97 residues pruned to eliminate duplicates Z: 52 50.964 2.292 0.877 0.626 0.941 0.569 CA 1.565 52 residues pruned to eliminate duplicates Z: 65 59.301 2.267 0.964 0.642 0.922 0.656 CB 1.582 65 residues pruned to eliminate duplicates Z: 109 77.515 2.250 0.922 0.610 0.954 0.630 CB 1.629 109 residues pruned to eliminate duplicates Z: 108 74.322 2.260 0.846 0.603 0.944 0.551 CA 1.654 108 residues pruned to eliminate duplicates Z: 33 55.890 2.318 1.232 0.792 0.938 0.594 CB 1.576 33 residues pruned to eliminate duplicates Z: 35 49.279 2.242 1.132 0.778 0.941 0.735 CA 1.470 35 residues pruned to eliminate duplicates Z: 109 78.100 2.260 0.916 0.604 0.954 0.630 CA 1.647 109 residues pruned to eliminate duplicates Z: 109 73.655 2.267 0.865 0.615 0.926 0.639 CB 1.623 109 residues pruned to eliminate duplicates Z: 88 62.765 2.263 0.898 0.577 0.920 0.667 CA 1.582 88 residues pruned to eliminate duplicates Z: 45 41.519 2.265 0.788 0.473 0.955 0.614 CA 1.664 45 residues pruned to eliminate duplicates Z: 76 51.904 2.232 0.759 0.515 0.920 0.547 CA 1.635 76 residues pruned to eliminate duplicates Z: 108 74.819 2.255 0.847 0.601 0.953 0.598 CA 1.655 108 residues pruned to eliminate duplicates Z: 75 56.133 2.258 0.789 0.531 0.932 0.689 CA 1.681 75 residues pruned to eliminate duplicates Z: 37 28.799 2.085 0.713 0.479 0.889 0.500 CA 1.545 37 residues pruned to eliminate duplicates Z: 97 61.389 2.265 0.729 0.541 0.927 0.594 CB 1.657 97 residues pruned to eliminate duplicates Z: 108 69.743 2.261 0.795 0.590 0.935 0.636 CA 1.631 108 residues pruned to eliminate duplicates Z: 76 47.522 2.209 0.749 0.503 0.880 0.547 CB 1.609 76 residues pruned to eliminate duplicates Z: 45 44.621 2.260 0.778 0.547 0.932 0.682 CA 1.715 45 residues pruned to eliminate duplicates Z: 10 9.026 1.684 0.569 0.774 0.889 0.444 CA 1.006 10 residues pruned to eliminate duplicates Z: 63 51.374 2.292 0.791 0.570 0.919 0.581 CB 1.616 63 residues pruned to eliminate duplicates Z: 98 67.022 2.274 0.780 0.583 0.938 0.629 CB 1.655 98 residues pruned to eliminate duplicates Z: 77 53.468 2.235 0.781 0.534 0.908 0.671 CB 1.640 77 residues pruned to eliminate duplicates Z: 108 73.259 2.263 0.889 0.608 0.935 0.645 CB 1.601 108 residues pruned to eliminate duplicates Z: 126 67.010 2.171 0.762 0.604 0.912 0.640 CB 1.556 122 residues pruned to eliminate duplicates Z: 6 3.498 1.314 0.582 0.362 1.000 0.400 C 0.873 6 residues pruned to eliminate duplicates Z: 37 38.155 2.234 0.715 0.568 0.917 0.750 CA 1.696 37 residues pruned to eliminate duplicates Z: 38 33.030 2.147 0.738 0.558 0.865 0.622 CA 1.589 38 residues pruned to eliminate duplicates Z: 75 49.103 2.238 0.718 0.490 0.905 0.689 CB 1.656 75 residues pruned to eliminate duplicates Z: 48 39.619 2.241 0.656 0.517 0.915 0.660 CA 1.673 48 residues pruned to eliminate duplicates Z: 29 27.130 2.211 0.716 0.386 0.893 0.500 CA 1.709 29 residues pruned to eliminate duplicates Z: 84 61.432 2.163 0.954 0.611 0.928 0.614 CB 1.549 84 residues pruned to eliminate duplicates Z: 35 42.057 2.234 0.860 0.585 0.912 0.647 CB 1.755 35 residues pruned to eliminate duplicates Z: 38 38.988 2.213 0.786 0.578 0.892 0.595 CA 1.687 38 residues pruned to eliminate duplicates Z: 25 26.451 2.071 0.574 0.650 1.000 0.792 CA 1.440 25 residues pruned to eliminate duplicates Z: 49 37.288 2.169 0.662 0.509 0.917 0.625 CA 1.615 49 residues pruned to eliminate duplicates Z: 25 29.565 2.122 0.582 0.644 1.000 0.708 CA 1.572 25 residues pruned to eliminate duplicates Z: 23 14.554 1.995 0.546 0.338 0.864 0.636 CB 1.390 23 residues pruned to eliminate duplicates Z: 60 42.673 2.247 0.783 0.448 0.915 0.610 CB 1.599 60 residues pruned to eliminate duplicates Z: 28 20.132 2.162 0.647 0.314 0.852 0.519 CB 1.570 28 residues pruned to eliminate duplicates Z: 42 37.066 2.255 0.777 0.486 0.902 0.512 CB 1.623 42 residues pruned to eliminate duplicates Z: 93 51.467 2.157 0.765 0.538 0.902 0.630 CB 1.505 42 residues pruned to eliminate duplicates Z: 8 5.575 1.528 0.351 0.349 1.000 0.429 CA 1.203 8 residues pruned to eliminate duplicates Z: 76 55.465 2.246 0.782 0.533 0.920 0.573 CA 1.683 76 residues pruned to eliminate duplicates Z: 75 55.273 2.266 0.713 0.540 0.946 0.622 CB 1.683 57 residues pruned to eliminate duplicates Z: 7 7.502 1.764 0.774 0.364 1.000 0.333 CB 1.133 7 residues pruned to eliminate duplicates Z: 65 58.448 2.267 0.904 0.639 0.938 0.531 CB 1.585 65 residues pruned to eliminate duplicates Z: 33 32.358 2.259 0.888 0.510 0.875 0.562 CB 1.518 33 residues pruned to eliminate duplicates Z: 20 23.014 2.208 1.007 0.399 0.895 0.632 CB 1.481 20 residues pruned to eliminate duplicates Z: 76 54.675 2.256 0.766 0.522 0.933 0.613 CB 1.661 76 residues pruned to eliminate duplicates Z: 75 56.395 2.279 0.719 0.541 0.946 0.662 CB 1.699 75 residues pruned to eliminate duplicates Z: 62 48.543 2.206 0.925 0.565 0.902 0.557 CB 1.524 62 residues pruned to eliminate duplicates Z: 41 44.383 2.288 0.989 0.588 0.950 0.700 CB 1.492 41 residues pruned to eliminate duplicates Z: 42 31.798 2.208 0.683 0.461 0.902 0.512 CB 1.541 42 residues pruned to eliminate duplicates Z: 26 28.885 2.314 0.608 0.553 0.920 0.520 CA 1.602 26 residues pruned to eliminate duplicates Z: 75 56.934 2.262 0.780 0.535 0.946 0.608 CB 1.679 75 residues pruned to eliminate duplicates Z: 108 76.333 2.268 0.916 0.608 0.944 0.617 CB 1.623 108 residues pruned to eliminate duplicates Z: 6 5.679 1.543 0.958 0.332 1.000 0.800 CA 1.011 6 residues pruned to eliminate duplicates Z: 37 34.449 2.171 0.661 0.550 0.917 0.722 CB 1.653 37 residues pruned to eliminate duplicates Z: 39 41.322 2.170 0.912 0.561 0.921 0.658 CB 1.654 39 residues pruned to eliminate duplicates Z: 38 31.191 2.118 0.612 0.514 0.892 0.703 CB 1.659 38 residues pruned to eliminate duplicates Z: 76 53.628 2.238 0.823 0.522 0.907 0.667 CB 1.639 76 residues pruned to eliminate duplicates Z: 37 39.933 2.207 0.743 0.566 0.944 0.722 CA 1.717 37 residues pruned to eliminate duplicates Z: 36 37.687 2.143 0.796 0.529 0.971 0.629 CA 1.655 35 residues pruned to eliminate duplicates Z: 12 22.724 2.064 0.515 0.931 1.000 0.909 CA 1.531 13 residues pruned to eliminate duplicates Z: 12 26.136 2.058 0.681 0.898 1.000 0.818 CA 1.629 12 residues pruned to eliminate duplicates Z: 13 19.726 2.004 0.470 0.846 0.917 0.833 CA 1.567 13 residues pruned to eliminate duplicates Z: 36 37.425 2.217 0.727 0.547 0.914 0.657 CA 1.726 36 residues pruned to eliminate duplicates Z: 24 38.032 2.176 0.781 0.690 1.000 0.783 CB 1.719 24 residues pruned to eliminate duplicates Z: 36 43.278 2.255 0.896 0.576 0.943 0.629 CB 1.686 36 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 147 B: 31 C: 87 D: 22 CC for partial structure against native data = 48.66 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.512, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.718, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.738, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.738, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1851 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 406 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.337 2.205 0.377 0.858 0.833 0.500 CB 1.458 B: 12 26.611 2.358 0.578 0.902 1.000 0.545 CB 1.538 13 residues pruned to eliminate duplicates C: 20 43.540 2.262 0.931 0.891 1.000 0.789 CA 1.644 D: 11 26.169 2.313 0.816 0.920 1.000 0.800 CA 1.387 E: 12 20.978 2.165 0.812 0.852 0.818 0.727 CB 1.457 12 residues pruned to eliminate duplicates F: 12 26.546 2.355 0.490 0.888 1.000 0.545 CA 1.644 12 residues pruned to eliminate duplicates G: 85 54.963 2.159 0.852 0.598 0.905 0.619 CB 1.509 H: 19 32.429 2.327 0.472 0.952 1.000 0.944 CA 1.537 19 residues pruned to eliminate duplicates I: 110 74.209 2.250 0.929 0.598 0.936 0.624 CB 1.593 43 residues pruned to eliminate duplicates J: 12 24.368 2.120 0.968 0.871 0.909 0.818 CA 1.413 12 residues pruned to eliminate duplicates K: 12 29.212 2.392 0.784 0.879 0.909 0.636 CA 1.646 12 residues pruned to eliminate duplicates L: 19 32.668 2.350 0.443 0.945 1.000 0.889 CA 1.571 19 residues pruned to eliminate duplicates M: 13 19.417 1.977 0.407 0.885 1.000 0.667 CA 1.455 13 residues pruned to eliminate duplicates N: 148 78.730 2.192 0.804 0.615 0.952 0.687 CB 1.547 110 residues pruned to eliminate duplicates O: 12 30.958 2.382 0.700 0.918 1.000 0.545 CA 1.625 12 residues pruned to eliminate duplicates P: 19 42.595 2.341 0.794 0.947 1.000 0.611 CB 1.651 19 residues pruned to eliminate duplicates Q: 76 60.126 2.279 0.871 0.604 0.920 0.627 CB 1.603 76 residues pruned to eliminate duplicates R: 18 42.853 2.414 1.071 0.936 0.941 0.647 CA 1.538 18 residues pruned to eliminate duplicates S: 12 24.633 2.359 0.667 0.905 0.909 0.636 CB 1.478 T: 12 25.359 2.198 1.044 0.804 0.909 0.818 CA 1.436 12 residues pruned to eliminate duplicates U: 18 49.322 2.418 1.130 0.932 1.000 0.471 CA 1.621 18 residues pruned to eliminate duplicates V: 19 31.926 2.284 0.800 0.938 1.000 0.889 CA 1.273 19 residues pruned to eliminate duplicates W: 19 46.477 2.379 0.974 0.946 1.000 0.556 CB 1.613 19 residues pruned to eliminate duplicates X: 11 35.111 2.366 1.216 0.911 0.900 0.700 CB 1.667 11 residues pruned to eliminate duplicates Y: 98 64.348 2.222 0.875 0.571 0.928 0.515 CB 1.579 97 residues pruned to eliminate duplicates Z: 12 30.309 2.356 0.672 0.916 1.000 0.818 CB 1.638 12 residues pruned to eliminate duplicates Z: 19 31.935 2.260 0.710 0.936 1.000 0.944 CA 1.356 19 residues pruned to eliminate duplicates Z: 12 23.891 2.306 0.800 0.903 0.909 0.727 CA 1.360 12 residues pruned to eliminate duplicates Z: 11 31.229 2.397 0.814 0.920 1.000 0.900 CA 1.599 11 residues pruned to eliminate duplicates Z: 18 44.926 2.394 1.120 0.933 0.882 0.706 CB 1.698 18 residues pruned to eliminate duplicates Z: 19 26.933 2.026 0.726 0.916 0.944 0.722 CB 1.358 Z: 25 30.775 2.117 0.574 0.654 1.000 0.708 CA 1.635 25 residues pruned to eliminate duplicates Z: 19 47.151 2.326 1.259 0.888 0.944 0.444 CA 1.613 19 residues pruned to eliminate duplicates Z: 16 19.867 2.265 0.807 0.417 0.867 0.600 CA 1.576 16 residues pruned to eliminate duplicates Z: 24 31.039 2.091 0.791 0.615 1.000 0.739 CA 1.551 24 residues pruned to eliminate duplicates Z: 47 34.405 2.154 0.684 0.523 0.870 0.609 CA 1.571 47 residues pruned to eliminate duplicates Z: 19 41.976 2.259 1.109 0.909 1.000 0.556 CA 1.473 24 residues pruned to eliminate duplicates Z: 19 29.488 1.978 0.900 0.904 1.000 0.556 CB 1.317 19 residues pruned to eliminate duplicates Z: 12 32.712 2.386 0.866 0.901 1.000 0.364 CA 1.581 12 residues pruned to eliminate duplicates Z: 12 33.031 2.383 0.715 0.920 1.000 0.818 CA 1.717 12 residues pruned to eliminate duplicates Z: 19 27.743 2.031 0.646 0.937 1.000 0.667 CB 1.361 19 residues pruned to eliminate duplicates Z: 13 20.613 1.958 0.434 0.875 1.000 0.583 CA 1.541 13 residues pruned to eliminate duplicates Z: 17 51.492 2.430 1.197 0.955 1.000 0.688 CB 1.658 17 residues pruned to eliminate duplicates Z: 20 26.223 1.919 0.776 0.903 0.947 0.474 CB 1.328 20 residues pruned to eliminate duplicates Z: 62 58.346 2.250 0.994 0.657 0.951 0.525 CB 1.513 46 residues pruned to eliminate duplicates Z: 12 18.121 2.303 0.361 0.866 0.909 0.818 CB 1.405 12 residues pruned to eliminate duplicates Z: 11 21.394 2.035 0.953 0.866 0.900 0.800 CB 1.385 11 residues pruned to eliminate duplicates Z: 18 50.005 2.405 1.291 0.928 0.941 0.412 CA 1.638 18 residues pruned to eliminate duplicates Z: 12 25.589 2.103 1.191 0.881 0.909 0.727 CA 1.334 12 residues pruned to eliminate duplicates Z: 11 29.174 2.168 1.133 0.890 1.000 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 48 37.729 2.172 0.643 0.523 0.915 0.574 CA 1.648 48 residues pruned to eliminate duplicates Z: 13 23.558 2.140 0.975 0.836 0.833 0.500 CA 1.445 13 residues pruned to eliminate duplicates Z: 24 25.232 1.989 0.820 0.663 0.913 0.739 CA 1.369 24 residues pruned to eliminate duplicates Z: 11 34.605 2.455 0.921 0.897 0.900 0.600 CA 1.846 11 residues pruned to eliminate duplicates Z: 21 24.395 1.895 0.837 0.907 0.950 0.600 CB 1.173 21 residues pruned to eliminate duplicates Z: 14 13.219 1.839 0.151 0.878 1.000 0.692 CA 1.257 14 residues pruned to eliminate duplicates Z: 6 8.965 2.034 -0.065 0.854 1.000 1.000 CB 1.556 Z: 18 47.275 2.362 1.064 0.958 1.000 0.706 CA 1.613 18 residues pruned to eliminate duplicates Z: 123 71.290 2.189 0.815 0.597 0.967 0.607 CB 1.531 123 residues pruned to eliminate duplicates Z: 77 53.623 2.214 0.777 0.511 0.947 0.618 CB 1.632 77 residues pruned to eliminate duplicates Z: 48 38.868 2.168 0.708 0.516 0.936 0.617 CA 1.609 48 residues pruned to eliminate duplicates Z: 11 27.481 2.182 0.969 0.901 1.000 0.800 CA 1.445 11 residues pruned to eliminate duplicates Z: 137 72.149 2.184 0.751 0.598 0.949 0.610 CB 1.554 136 residues pruned to eliminate duplicates Z: 110 71.197 2.243 0.828 0.591 0.954 0.651 CB 1.598 110 residues pruned to eliminate duplicates Z: 11 27.225 2.149 0.962 0.892 1.000 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 110 78.132 2.237 0.995 0.595 0.954 0.651 CB 1.606 110 residues pruned to eliminate duplicates Z: 14 19.603 1.882 0.581 0.927 1.000 0.923 CA 1.280 14 residues pruned to eliminate duplicates Z: 144 72.532 2.184 0.731 0.616 0.930 0.678 CB 1.546 144 residues pruned to eliminate duplicates Z: 19 28.193 1.939 0.890 0.898 1.000 0.611 CB 1.297 19 residues pruned to eliminate duplicates Z: 14 13.814 2.023 0.648 0.435 0.846 0.692 CB 1.453 14 residues pruned to eliminate duplicates Z: 109 70.279 2.231 0.839 0.604 0.944 0.648 CA 1.580 109 residues pruned to eliminate duplicates Z: 31 33.761 2.299 0.653 0.544 0.967 0.467 CB 1.608 31 residues pruned to eliminate duplicates Z: 67 56.621 2.277 0.871 0.649 0.924 0.712 CB 1.540 67 residues pruned to eliminate duplicates Z: 108 60.239 2.194 0.867 0.533 0.907 0.542 CB 1.518 108 residues pruned to eliminate duplicates Z: 49 28.755 2.025 0.622 0.434 0.896 0.583 CA 1.510 49 residues pruned to eliminate duplicates Z: 20 36.872 2.247 0.744 0.948 1.000 0.842 CA 1.491 20 residues pruned to eliminate duplicates Z: 18 52.140 2.403 1.356 0.950 0.941 0.824 CB 1.637 18 residues pruned to eliminate duplicates Z: 17 24.351 2.006 0.598 0.928 1.000 0.750 CB 1.330 16 residues pruned to eliminate duplicates Z: 11 25.505 2.336 0.880 0.883 0.900 0.700 CA 1.475 11 residues pruned to eliminate duplicates Z: 12 32.651 2.093 1.342 0.930 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 8 8.233 1.809 0.434 0.478 0.857 0.571 N 1.431 8 residues pruned to eliminate duplicates Z: 65 37.840 1.994 0.600 0.632 0.953 0.703 CB 1.374 65 residues pruned to eliminate duplicates Z: 24 31.054 2.114 0.549 0.694 1.000 0.696 CA 1.656 24 residues pruned to eliminate duplicates Z: 23 32.149 2.144 0.613 0.671 1.000 0.682 CB 1.693 23 residues pruned to eliminate duplicates Z: 19 29.794 2.004 0.805 0.924 1.000 0.611 CB 1.364 19 residues pruned to eliminate duplicates Z: 19 38.198 2.344 0.662 0.941 1.000 0.778 CB 1.604 19 residues pruned to eliminate duplicates Z: 109 65.672 2.216 0.872 0.564 0.917 0.565 CB 1.562 109 residues pruned to eliminate duplicates Z: 38 30.031 2.030 0.471 0.676 1.000 0.838 CB 1.406 38 residues pruned to eliminate duplicates Z: 25 24.772 1.981 0.777 0.603 0.917 0.625 CB 1.421 25 residues pruned to eliminate duplicates Z: 51 39.054 2.118 0.843 0.477 0.960 0.540 CA 1.508 51 residues pruned to eliminate duplicates Z: 20 40.995 2.214 0.980 0.947 1.000 0.474 CB 1.483 20 residues pruned to eliminate duplicates Z: 11 20.547 2.089 0.298 0.918 1.000 0.800 CA 1.689 11 residues pruned to eliminate duplicates Z: 77 55.301 2.198 0.864 0.531 0.921 0.605 CA 1.630 77 residues pruned to eliminate duplicates Z: 71 43.846 2.163 0.659 0.482 0.929 0.529 CB 1.602 71 residues pruned to eliminate duplicates Z: 110 71.826 2.228 0.872 0.595 0.936 0.596 CB 1.609 110 residues pruned to eliminate duplicates Z: 19 33.095 1.944 1.111 0.921 1.000 0.444 CB 1.337 19 residues pruned to eliminate duplicates Z: 13 19.331 1.973 0.390 0.927 1.000 1.000 CA 1.426 14 residues pruned to eliminate duplicates Z: 76 53.308 2.237 0.726 0.530 0.933 0.667 CA 1.658 76 residues pruned to eliminate duplicates Z: 48 40.512 2.175 0.773 0.540 0.872 0.660 CA 1.689 48 residues pruned to eliminate duplicates Z: 15 15.177 1.706 0.471 0.791 1.000 0.714 CA 1.252 15 residues pruned to eliminate duplicates Z: 65 45.498 2.014 0.644 0.684 1.000 0.703 CB 1.451 65 residues pruned to eliminate duplicates Z: 12 28.875 2.147 1.375 0.896 0.909 0.727 CA 1.346 12 residues pruned to eliminate duplicates Z: 14 15.857 1.770 0.424 0.902 1.000 0.769 CA 1.245 14 residues pruned to eliminate duplicates Z: 36 39.697 2.189 0.762 0.594 0.943 0.686 CA 1.687 35 residues pruned to eliminate duplicates Z: 110 66.927 2.236 0.822 0.577 0.936 0.679 CB 1.562 110 residues pruned to eliminate duplicates Z: 20 38.064 2.226 1.179 0.882 0.947 0.684 CB 1.376 20 residues pruned to eliminate duplicates Z: 36 36.340 2.143 0.708 0.562 0.943 0.743 CA 1.676 36 residues pruned to eliminate duplicates Z: 12 17.816 1.965 0.423 0.928 1.000 0.818 CA 1.345 12 residues pruned to eliminate duplicates Z: 13 12.363 1.661 0.434 0.899 0.917 0.750 CA 1.168 12 residues pruned to eliminate duplicates Z: 19 43.857 2.337 1.192 0.952 1.000 0.667 CA 1.389 19 residues pruned to eliminate duplicates Z: 13 15.832 1.848 0.476 0.905 1.000 0.917 CA 1.193 13 residues pruned to eliminate duplicates Z: 11 26.607 2.007 1.374 0.893 1.000 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 17 20.148 2.119 0.443 0.577 1.000 0.625 CB 1.530 17 residues pruned to eliminate duplicates Z: 19 42.538 2.281 0.975 0.938 0.944 0.667 CB 1.638 19 residues pruned to eliminate duplicates Z: 18 48.011 2.371 1.268 0.940 0.941 0.471 CB 1.598 18 residues pruned to eliminate duplicates Z: 8 8.923 1.776 0.248 0.746 0.857 0.571 CA 1.425 Z: 20 42.168 2.239 1.112 0.889 1.000 0.579 CB 1.472 20 residues pruned to eliminate duplicates Z: 11 19.408 2.014 0.870 0.838 0.900 0.800 CB 1.353 11 residues pruned to eliminate duplicates Z: 12 25.738 2.312 0.687 0.892 0.909 0.545 CA 1.572 12 residues pruned to eliminate duplicates Z: 7 7.870 1.686 0.478 0.696 0.833 0.833 CA 1.294 7 residues pruned to eliminate duplicates Z: 12 23.738 1.982 1.148 0.899 1.000 1.000 CA 1.201 12 residues pruned to eliminate duplicates Z: 6 8.519 1.904 0.581 0.755 1.000 0.800 CB 1.009 6 residues pruned to eliminate duplicates Z: 37 32.285 2.207 0.916 0.414 0.889 0.583 CA 1.565 37 residues pruned to eliminate duplicates Z: 12 29.315 2.286 0.950 0.911 0.909 0.818 CA 1.546 12 residues pruned to eliminate duplicates Z: 12 14.891 1.813 0.343 0.870 1.000 0.818 CA 1.345 12 residues pruned to eliminate duplicates Z: 10 32.348 2.247 1.280 0.924 1.000 0.778 CB 1.478 10 residues pruned to eliminate duplicates Z: 18 21.617 1.937 0.749 0.504 0.941 0.765 CB 1.638 18 residues pruned to eliminate duplicates Z: 19 42.556 2.266 1.121 0.921 0.944 0.333 CB 1.555 19 residues pruned to eliminate duplicates Z: 44 47.455 2.189 1.048 0.665 0.930 0.628 CB 1.490 44 residues pruned to eliminate duplicates Z: 10 28.073 2.242 1.211 0.904 0.889 0.889 CB 1.513 10 residues pruned to eliminate duplicates Z: 19 47.119 2.353 1.078 0.947 1.000 0.611 CB 1.570 19 residues pruned to eliminate duplicates Z: 7 10.526 1.835 1.118 0.525 0.833 0.500 N 1.294 Z: 7 9.342 1.629 0.617 0.739 1.000 0.500 CA 1.169 7 residues pruned to eliminate duplicates Z: 21 20.396 1.907 0.357 0.890 1.000 0.800 CB 1.268 21 residues pruned to eliminate duplicates Z: 31 39.284 2.083 0.880 0.756 0.967 0.700 CB 1.508 29 residues pruned to eliminate duplicates Z: 65 42.355 1.985 0.667 0.674 0.984 0.797 CB 1.385 65 residues pruned to eliminate duplicates Z: 61 51.684 2.271 0.737 0.570 0.933 0.600 CA 1.694 61 residues pruned to eliminate duplicates Z: 22 24.561 2.134 0.615 0.536 0.952 0.810 CB 1.576 22 residues pruned to eliminate duplicates Z: 20 34.727 2.205 0.854 0.898 1.000 0.789 CA 1.394 20 residues pruned to eliminate duplicates Z: 44 36.038 2.229 0.621 0.476 0.953 0.605 CB 1.635 44 residues pruned to eliminate duplicates Z: 26 24.729 2.041 0.585 0.624 0.920 0.680 CB 1.478 26 residues pruned to eliminate duplicates Z: 76 48.615 2.207 0.734 0.498 0.907 0.627 CB 1.620 76 residues pruned to eliminate duplicates Z: 11 19.439 1.978 0.772 0.867 1.000 0.900 CA 1.283 11 residues pruned to eliminate duplicates Z: 20 40.658 2.196 1.282 0.941 0.947 0.632 CB 1.363 20 residues pruned to eliminate duplicates Z: 64 46.503 2.202 0.793 0.589 0.905 0.587 CB 1.506 64 residues pruned to eliminate duplicates Z: 8 6.201 1.675 0.651 0.292 0.857 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 6 8.897 1.963 0.633 0.691 0.800 0.400 CA 1.302 6 residues pruned to eliminate duplicates Z: 11 20.439 1.946 1.115 0.913 1.000 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 19 20.729 2.034 0.340 0.914 0.944 0.722 CB 1.343 19 residues pruned to eliminate duplicates Z: 37 37.371 2.196 0.714 0.558 0.944 0.722 CB 1.656 37 residues pruned to eliminate duplicates Z: 12 9.987 1.880 0.197 0.923 0.909 0.909 CB 1.034 12 residues pruned to eliminate duplicates Z: 36 37.685 2.071 0.767 0.735 1.000 0.829 CB 1.409 32 residues pruned to eliminate duplicates Z: 37 33.415 2.021 0.734 0.708 0.972 0.778 CB 1.353 37 residues pruned to eliminate duplicates Z: 26 26.229 1.997 0.711 0.611 0.960 0.640 CA 1.440 26 residues pruned to eliminate duplicates Z: 57 38.435 1.995 0.740 0.590 0.911 0.625 CA 1.491 57 residues pruned to eliminate duplicates Z: 13 17.502 1.898 0.614 0.876 0.917 0.750 CA 1.308 13 residues pruned to eliminate duplicates Z: 12 21.087 1.961 0.772 0.880 1.000 0.909 CA 1.326 12 residues pruned to eliminate duplicates Z: 17 40.186 2.382 0.889 0.948 1.000 1.000 CA 1.542 17 residues pruned to eliminate duplicates Z: 33 34.724 2.017 0.789 0.749 0.969 0.656 CB 1.406 33 residues pruned to eliminate duplicates Z: 21 16.877 1.973 0.541 0.405 0.850 0.550 CB 1.613 21 residues pruned to eliminate duplicates Z: 20 34.150 2.221 0.848 0.900 1.000 0.632 CA 1.364 20 residues pruned to eliminate duplicates Z: 147 76.567 2.190 0.806 0.615 0.938 0.671 CB 1.531 147 residues pruned to eliminate duplicates 6 1.026 1.611 0.243 0.349 0.600 0.600 CB 0.450 ? Z: 13 19.421 1.969 0.457 0.914 1.000 0.833 CA 1.382 14 residues pruned to eliminate duplicates Z: 25 30.664 2.059 0.772 0.705 0.958 0.667 CA 1.486 25 residues pruned to eliminate duplicates Z: 20 37.713 2.220 1.113 0.912 0.947 0.579 CB 1.379 20 residues pruned to eliminate duplicates Z: 18 24.610 2.037 0.543 0.934 1.000 0.824 CB 1.324 18 residues pruned to eliminate duplicates Z: 20 16.096 1.940 0.129 0.920 1.000 0.895 CA 1.187 20 residues pruned to eliminate duplicates Z: 29 18.263 2.046 0.591 0.419 0.786 0.643 CA 1.468 29 residues pruned to eliminate duplicates Z: 20 15.461 2.058 0.500 0.421 0.842 0.684 CA 1.481 20 residues pruned to eliminate duplicates Z: 13 18.506 1.951 0.429 0.938 1.000 0.917 CA 1.333 13 residues pruned to eliminate duplicates Z: 10 34.468 2.264 1.385 0.924 1.000 0.889 CB 1.494 10 residues pruned to eliminate duplicates Z: 109 66.738 2.214 0.840 0.584 0.917 0.519 CB 1.586 109 residues pruned to eliminate duplicates Z: 12 10.942 1.893 0.137 0.922 1.000 0.727 CB 1.078 12 residues pruned to eliminate duplicates Z: 76 58.301 2.281 0.813 0.605 0.907 0.627 CB 1.624 76 residues pruned to eliminate duplicates Z: 12 16.509 1.911 0.503 0.908 0.909 0.727 CA 1.354 12 residues pruned to eliminate duplicates Z: 22 19.900 2.023 0.678 0.535 0.810 0.619 CB 1.526 22 residues pruned to eliminate duplicates Z: 12 22.723 1.988 0.551 0.874 1.000 0.818 CA 1.617 12 residues pruned to eliminate duplicates Z: 41 27.488 1.864 0.636 0.624 0.975 0.650 CB 1.300 41 residues pruned to eliminate duplicates Z: 75 48.505 2.219 0.703 0.523 0.892 0.622 CB 1.635 75 residues pruned to eliminate duplicates Z: 20 17.911 1.757 0.476 0.861 0.947 0.526 CA 1.229 20 residues pruned to eliminate duplicates Z: 31 29.630 2.064 0.520 0.616 0.933 0.667 CB 1.655 31 residues pruned to eliminate duplicates Z: 19 41.650 2.220 1.085 0.899 0.944 0.833 CB 1.605 19 residues pruned to eliminate duplicates Z: 99 64.735 2.233 0.844 0.566 0.949 0.673 CB 1.571 99 residues pruned to eliminate duplicates Z: 79 60.021 2.267 0.827 0.576 0.949 0.641 CB 1.608 79 residues pruned to eliminate duplicates Z: 12 21.803 1.996 0.903 0.882 1.000 0.909 CA 1.253 12 residues pruned to eliminate duplicates Z: 12 5.514 1.721 0.001 0.520 0.818 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 6 8.914 1.707 0.503 0.787 1.000 0.800 CA 1.207 6 residues pruned to eliminate duplicates Z: 54 49.292 2.219 0.991 0.640 0.887 0.472 CB 1.516 54 residues pruned to eliminate duplicates Z: 7 3.981 1.404 0.642 0.340 0.833 0.500 O 1.008 Z: 44 33.544 2.120 0.678 0.505 0.884 0.674 CB 1.618 44 residues pruned to eliminate duplicates Z: 6 15.625 1.985 0.951 0.750 1.000 1.000 CB 1.444 Z: 20 37.803 2.223 0.970 0.924 0.947 0.684 CB 1.468 20 residues pruned to eliminate duplicates Z: 33 56.085 2.332 1.010 0.807 1.000 0.844 CB 1.618 33 residues pruned to eliminate duplicates Z: 7 4.909 1.819 0.151 0.631 1.000 0.833 CB 0.846 Z: 18 30.324 2.023 0.905 0.916 1.000 0.765 CA 1.347 18 residues pruned to eliminate duplicates Z: 23 22.546 1.989 0.414 0.825 0.955 0.955 CB 1.352 23 residues pruned to eliminate duplicates Z: 31 20.208 1.883 0.585 0.668 0.867 0.700 CB 1.220 38 residues pruned to eliminate duplicates Z: 36 34.469 2.172 0.996 0.581 0.857 0.457 CB 1.451 36 residues pruned to eliminate duplicates Z: 6 10.833 1.899 0.511 0.743 1.000 0.600 CA 1.358 6 residues pruned to eliminate duplicates Z: 26 28.746 1.979 0.662 0.645 0.960 0.640 CA 1.590 26 residues pruned to eliminate duplicates Z: 11 18.989 2.079 0.351 0.941 1.000 1.000 CA 1.484 11 residues pruned to eliminate duplicates Z: 10 30.005 2.237 1.189 0.918 1.000 0.889 CB 1.440 10 residues pruned to eliminate duplicates Z: 6 3.343 1.703 0.238 0.346 0.800 0.200 N 1.048 Z: 34 21.201 2.141 0.512 0.478 0.879 0.455 CB 1.327 41 residues pruned to eliminate duplicates Z: 6 8.185 1.804 0.963 0.627 0.800 0.800 N 1.146 Z: 10 18.743 2.277 0.658 0.867 0.778 0.222 CB 1.557 10 residues pruned to eliminate duplicates Z: 13 9.986 1.827 0.075 0.900 1.000 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 18 28.606 2.326 0.423 0.897 1.000 0.824 CA 1.500 18 residues pruned to eliminate duplicates Z: 19 25.063 2.019 0.547 0.932 1.000 0.611 CB 1.322 19 residues pruned to eliminate duplicates Z: 25 23.279 1.832 0.806 0.774 0.958 0.625 CA 1.177 25 residues pruned to eliminate duplicates Z: 20 16.451 1.952 0.197 0.911 1.000 0.895 CA 1.145 20 residues pruned to eliminate duplicates Z: 30 30.590 1.990 0.791 0.730 0.966 0.759 CB 1.342 30 residues pruned to eliminate duplicates Z: 8 5.623 1.912 0.049 0.262 0.857 0.571 CA 1.623 8 residues pruned to eliminate duplicates Z: 11 24.148 2.211 0.655 0.895 1.000 0.700 CB 1.496 11 residues pruned to eliminate duplicates Z: 15 9.638 1.877 0.607 0.404 0.857 0.429 CB 1.101 15 residues pruned to eliminate duplicates Z: 11 15.028 2.042 0.218 0.862 0.900 0.500 CA 1.559 11 residues pruned to eliminate duplicates Z: 36 30.169 2.093 0.634 0.590 0.829 0.657 CA 1.650 36 residues pruned to eliminate duplicates Z: 11 24.819 2.140 0.619 0.852 1.000 0.700 CA 1.676 11 residues pruned to eliminate duplicates Z: 9 15.734 1.837 0.756 0.634 1.000 0.750 N 1.521 7 residues pruned to eliminate duplicates Z: 37 35.653 2.041 0.760 0.689 0.972 0.750 CB 1.431 36 residues pruned to eliminate duplicates Z: 12 30.611 2.202 1.132 0.930 0.909 0.727 CA 1.512 12 residues pruned to eliminate duplicates Z: 8 7.369 1.755 0.286 0.572 0.857 0.857 CB 1.343 Z: 31 41.059 2.194 0.778 0.674 0.967 0.733 CA 1.692 31 residues pruned to eliminate duplicates Z: 75 50.394 2.177 0.754 0.528 0.946 0.649 CA 1.578 75 residues pruned to eliminate duplicates Z: 8 7.948 1.543 0.655 0.629 1.000 0.429 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 2.748 1.329 0.802 0.362 0.800 0.800 C 0.744 6 residues pruned to eliminate duplicates Z: 16 24.213 2.033 0.639 0.930 1.000 0.533 CB 1.312 16 residues pruned to eliminate duplicates Z: 13 10.820 1.792 0.253 0.797 0.833 0.500 CA 1.287 13 residues pruned to eliminate duplicates Z: 33 30.336 1.995 0.664 0.714 0.969 0.688 CA 1.374 33 residues pruned to eliminate duplicates Z: 20 22.468 1.927 0.571 0.908 1.000 0.895 CA 1.209 20 residues pruned to eliminate duplicates Z: 22 31.648 2.013 0.766 0.766 1.000 0.714 CA 1.535 22 residues pruned to eliminate duplicates Z: 10 27.603 2.208 1.062 0.907 1.000 0.778 CA 1.436 10 residues pruned to eliminate duplicates Z: 46 33.249 2.022 0.709 0.571 0.911 0.600 CB 1.470 46 residues pruned to eliminate duplicates Z: 11 25.698 2.147 0.977 0.925 1.000 1.000 CA 1.343 11 residues pruned to eliminate duplicates Z: 73 51.918 2.235 0.697 0.565 0.903 0.653 CA 1.678 73 residues pruned to eliminate duplicates Z: 19 41.512 2.282 1.247 0.930 0.944 0.500 CA 1.414 19 residues pruned to eliminate duplicates Z: 19 35.810 2.341 0.707 0.927 0.944 0.722 CA 1.567 19 residues pruned to eliminate duplicates Z: 11 22.531 2.406 0.489 0.883 0.800 0.400 CA 1.797 11 residues pruned to eliminate duplicates Z: 6 5.406 1.660 0.409 0.451 1.000 0.600 CB 1.086 Z: 41 27.048 1.872 0.700 0.630 0.925 0.600 CB 1.285 39 residues pruned to eliminate duplicates Z: 16 12.143 1.742 0.202 0.883 0.867 0.733 CA 1.249 16 residues pruned to eliminate duplicates Z: 65 56.668 2.272 0.878 0.642 0.938 0.656 CB 1.550 65 residues pruned to eliminate duplicates Z: 19 41.767 2.237 1.116 0.930 1.000 0.500 CA 1.454 19 residues pruned to eliminate duplicates Z: 13 9.454 1.648 0.113 0.886 1.000 0.917 CB 1.074 13 residues pruned to eliminate duplicates Z: 10 3.800 1.725 -0.001 0.383 0.778 0.444 N 1.071 7 1.941 1.601 0.416 0.247 0.500 0.333 CA 0.935 ? Z: 85 49.104 2.113 0.645 0.600 0.929 0.655 CB 1.509 85 residues pruned to eliminate duplicates Z: 22 27.831 2.266 0.880 0.456 0.905 0.571 CB 1.649 22 residues pruned to eliminate duplicates Z: 20 16.208 1.924 0.148 0.910 1.000 0.947 CA 1.194 20 residues pruned to eliminate duplicates Z: 8 6.377 1.953 0.129 0.248 1.000 0.429 CA 1.461 8 residues pruned to eliminate duplicates Z: 51 36.105 1.959 0.619 0.712 0.980 0.780 CA 1.356 51 residues pruned to eliminate duplicates Z: 19 29.297 1.989 0.811 0.904 1.000 0.722 CA 1.366 19 residues pruned to eliminate duplicates Z: 26 28.474 2.127 0.813 0.424 0.960 0.520 CA 1.664 26 residues pruned to eliminate duplicates Z: 12 29.329 2.249 1.066 0.830 1.000 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 8 4.523 1.625 0.028 0.346 0.857 0.714 CB 1.411 Z: 42 35.156 2.234 0.778 0.511 0.902 0.561 CB 1.515 42 residues pruned to eliminate duplicates Z: 24 21.483 1.854 0.576 0.657 0.957 0.739 CB 1.385 24 residues pruned to eliminate duplicates Z: 78 53.576 2.182 0.795 0.545 0.922 0.649 CB 1.618 78 residues pruned to eliminate duplicates Z: 111 73.601 2.243 0.884 0.599 0.945 0.664 CB 1.599 111 residues pruned to eliminate duplicates Z: 19 21.659 2.017 0.577 0.912 0.944 0.667 CA 1.203 19 residues pruned to eliminate duplicates Z: 8 7.287 1.410 0.446 0.657 1.000 0.571 N 1.168 8 residues pruned to eliminate duplicates Z: 10 7.321 2.023 0.398 0.275 0.778 0.444 CA 1.431 10 residues pruned to eliminate duplicates Z: 18 37.606 2.388 0.624 0.946 1.000 0.941 CA 1.626 18 residues pruned to eliminate duplicates Z: 20 20.877 1.921 0.365 0.882 1.000 0.737 CB 1.322 20 residues pruned to eliminate duplicates Z: 76 52.193 2.232 0.694 0.531 0.933 0.627 CA 1.656 76 residues pruned to eliminate duplicates Z: 16 10.849 1.863 0.707 0.452 0.800 0.667 CB 1.157 16 residues pruned to eliminate duplicates Z: 13 14.722 1.866 0.366 0.913 0.917 0.667 CA 1.287 13 residues pruned to eliminate duplicates Z: 6 7.842 1.926 -0.133 0.794 1.000 0.800 C 1.622 Z: 22 22.139 2.173 0.690 0.570 0.810 0.381 CA 1.520 22 residues pruned to eliminate duplicates Z: 35 30.472 2.024 0.785 0.608 0.941 0.735 CA 1.387 35 residues pruned to eliminate duplicates Z: 71 55.359 2.217 0.808 0.544 0.957 0.614 CA 1.652 71 residues pruned to eliminate duplicates Z: 8 3.047 1.790 -0.112 0.381 0.714 0.429 CB 1.152 7 residues pruned to eliminate duplicates Z: 93 60.257 2.219 0.799 0.594 0.902 0.620 CB 1.594 93 residues pruned to eliminate duplicates Z: 102 64.515 2.193 0.855 0.560 0.931 0.564 CB 1.599 102 residues pruned to eliminate duplicates Z: 26 30.806 2.241 0.771 0.599 0.920 0.600 CA 1.536 26 residues pruned to eliminate duplicates Z: 28 29.134 1.941 0.685 0.749 1.000 0.741 CA 1.372 28 residues pruned to eliminate duplicates Z: 38 35.444 2.136 0.666 0.565 0.946 0.649 CA 1.625 38 residues pruned to eliminate duplicates Z: 14 13.738 2.044 0.295 0.899 1.000 1.000 CA 1.029 14 residues pruned to eliminate duplicates Z: 25 37.473 2.330 0.908 0.699 0.958 0.833 CB 1.498 25 residues pruned to eliminate duplicates Z: 20 16.682 1.811 0.365 0.673 0.947 0.526 CB 1.394 20 residues pruned to eliminate duplicates Z: 11 22.135 1.924 1.034 0.913 1.000 1.000 CB 1.266 11 residues pruned to eliminate duplicates Z: 136 74.104 2.168 0.773 0.615 0.970 0.689 CB 1.533 136 residues pruned to eliminate duplicates Z: 17 29.298 2.167 0.788 0.864 0.938 0.562 CB 1.479 17 residues pruned to eliminate duplicates Z: 110 69.324 2.210 0.890 0.599 0.927 0.670 CB 1.561 110 residues pruned to eliminate duplicates Z: 21 16.287 1.848 0.330 0.859 1.000 0.850 CA 1.090 21 residues pruned to eliminate duplicates Z: 41 39.540 2.166 0.812 0.569 0.900 0.750 CA 1.657 41 residues pruned to eliminate duplicates Z: 12 24.686 2.320 0.723 0.876 0.909 0.364 CA 1.489 12 residues pruned to eliminate duplicates Z: 6 2.204 1.369 0.498 0.328 0.600 0.400 CB 0.967 Z: 16 17.767 1.968 0.869 0.611 0.933 0.667 CA 1.203 16 residues pruned to eliminate duplicates Z: 30 17.022 1.940 0.421 0.422 0.931 0.759 CB 1.336 30 residues pruned to eliminate duplicates Z: 53 27.044 1.795 0.664 0.558 0.981 0.519 CB 1.210 53 residues pruned to eliminate duplicates Z: 66 39.597 2.053 0.568 0.614 0.954 0.646 CA 1.436 66 residues pruned to eliminate duplicates Z: 17 19.559 1.990 0.391 0.923 1.000 0.750 CA 1.242 17 residues pruned to eliminate duplicates Z: 20 19.446 1.931 0.403 0.892 1.000 0.947 CA 1.183 20 residues pruned to eliminate duplicates Z: 18 30.475 2.317 0.767 0.912 0.941 0.824 CA 1.359 18 residues pruned to eliminate duplicates Z: 10 18.908 2.122 0.965 0.828 0.889 0.778 CB 1.280 10 residues pruned to eliminate duplicates Z: 7 2.519 1.137 0.244 0.494 0.833 0.667 C 0.878 Z: 16 13.051 1.863 0.800 0.351 0.867 0.467 CB 1.362 16 residues pruned to eliminate duplicates Z: 24 25.037 2.175 0.771 0.430 0.957 0.609 CB 1.523 24 residues pruned to eliminate duplicates Z: 49 36.307 2.200 0.800 0.442 0.896 0.604 CB 1.568 49 residues pruned to eliminate duplicates Z: 6 3.673 1.490 0.147 0.768 1.000 0.800 CB 0.758 Z: 42 37.541 2.064 0.899 0.568 0.902 0.634 CA 1.553 42 residues pruned to eliminate duplicates Z: 15 7.631 1.734 0.415 0.364 0.786 0.286 CB 1.224 15 residues pruned to eliminate duplicates Z: 15 18.776 1.974 0.685 0.503 0.929 0.571 CB 1.620 15 residues pruned to eliminate duplicates Z: 19 14.878 1.986 0.048 0.905 0.944 0.944 CA 1.270 19 residues pruned to eliminate duplicates Z: 13 23.417 2.039 0.845 0.777 1.000 0.833 CA 1.407 13 residues pruned to eliminate duplicates Z: 107 68.212 2.255 0.781 0.588 0.934 0.557 CB 1.623 107 residues pruned to eliminate duplicates Z: 45 26.862 1.820 0.436 0.721 0.977 0.841 CB 1.298 45 residues pruned to eliminate duplicates Z: 6 2.764 1.357 0.789 0.493 0.600 0.600 CB 0.855 5 residues pruned to eliminate duplicates Z: 10 12.924 2.234 0.413 0.878 0.778 0.444 CB 1.273 10 residues pruned to eliminate duplicates Z: 39 42.214 2.165 0.762 0.600 0.947 0.684 CB 1.723 39 residues pruned to eliminate duplicates Z: 19 15.976 1.925 0.206 0.905 1.000 0.889 CA 1.154 19 residues pruned to eliminate duplicates Z: 27 28.925 2.109 1.005 0.710 0.885 0.500 CB 1.254 27 residues pruned to eliminate duplicates Z: 29 42.062 2.201 1.143 0.737 0.929 0.500 CB 1.468 29 residues pruned to eliminate duplicates Z: 20 28.175 2.206 0.859 0.538 0.947 0.632 CB 1.602 20 residues pruned to eliminate duplicates Z: 6 3.007 1.576 0.267 0.296 0.800 0.400 CB 1.058 Z: 8 9.517 1.881 0.606 0.640 1.000 0.571 CB 1.045 Using tripeptides from previous cycle as seeds Z: 14 30.020 2.038 1.413 0.769 1.000 0.923 CA 1.333 14 residues pruned to eliminate duplicates Z: 34 57.489 2.300 1.111 0.807 1.000 0.758 CB 1.576 34 residues pruned to eliminate duplicates Z: 35 53.213 2.304 1.079 0.791 0.941 0.647 CB 1.567 35 residues pruned to eliminate duplicates Z: 15 32.727 2.187 1.254 0.728 1.000 0.571 CB 1.445 15 residues pruned to eliminate duplicates Z: 14 30.553 2.193 1.265 0.753 0.923 0.769 CB 1.475 14 residues pruned to eliminate duplicates Z: 14 31.789 2.191 1.291 0.783 0.923 0.692 CB 1.483 14 residues pruned to eliminate duplicates Z: 74 61.730 2.300 0.848 0.620 0.945 0.671 CB 1.606 74 residues pruned to eliminate duplicates Z: 148 77.335 2.190 0.745 0.619 0.952 0.680 CB 1.566 148 residues pruned to eliminate duplicates Z: 10 40.917 2.358 1.442 0.909 1.000 0.889 CA 1.681 10 residues pruned to eliminate duplicates Z: 110 70.133 2.241 0.865 0.583 0.927 0.587 CB 1.602 110 residues pruned to eliminate duplicates Z: 11 32.756 2.380 1.343 0.825 0.900 0.700 CB 1.558 11 residues pruned to eliminate duplicates Z: 92 66.444 2.296 0.905 0.568 0.912 0.604 CB 1.634 92 residues pruned to eliminate duplicates Z: 34 46.605 2.301 0.886 0.768 0.939 0.758 CA 1.570 34 residues pruned to eliminate duplicates Z: 111 73.003 2.243 0.881 0.605 0.936 0.664 CB 1.595 111 residues pruned to eliminate duplicates Z: 36 48.423 2.228 1.063 0.755 0.914 0.714 CA 1.552 36 residues pruned to eliminate duplicates Z: 111 69.745 2.236 0.828 0.601 0.909 0.655 CB 1.626 111 residues pruned to eliminate duplicates Z: 77 58.783 2.312 0.848 0.539 0.908 0.632 CB 1.674 77 residues pruned to eliminate duplicates Z: 36 48.535 2.282 0.993 0.757 0.914 0.686 CB 1.569 36 residues pruned to eliminate duplicates Z: 78 61.090 2.257 0.841 0.620 0.935 0.675 CB 1.600 78 residues pruned to eliminate duplicates Z: 38 53.992 2.267 1.151 0.753 0.946 0.676 CB 1.536 38 residues pruned to eliminate duplicates Z: 61 58.494 2.345 0.810 0.613 0.967 0.617 CB 1.654 61 residues pruned to eliminate duplicates Z: 77 63.053 2.280 0.873 0.614 0.947 0.658 CB 1.606 77 residues pruned to eliminate duplicates Z: 26 37.465 2.224 1.083 0.678 0.920 0.560 CB 1.493 26 residues pruned to eliminate duplicates Z: 137 68.269 2.171 0.748 0.602 0.919 0.632 CB 1.523 137 residues pruned to eliminate duplicates Z: 35 55.044 2.316 1.132 0.775 0.941 0.706 CB 1.593 35 residues pruned to eliminate duplicates Z: 115 69.404 2.213 0.826 0.589 0.930 0.711 CB 1.588 115 residues pruned to eliminate duplicates Z: 110 76.065 2.257 0.942 0.613 0.936 0.606 CB 1.595 110 residues pruned to eliminate duplicates Z: 149 81.411 2.191 0.863 0.625 0.946 0.649 CB 1.540 149 residues pruned to eliminate duplicates Z: 20 42.496 2.257 1.216 0.936 0.947 0.526 CB 1.432 20 residues pruned to eliminate duplicates Z: 110 73.033 2.244 0.935 0.606 0.917 0.578 CB 1.589 110 residues pruned to eliminate duplicates Z: 110 75.576 2.253 0.919 0.606 0.954 0.624 CB 1.587 110 residues pruned to eliminate duplicates Z: 148 75.356 2.194 0.736 0.628 0.932 0.701 CB 1.552 148 residues pruned to eliminate duplicates Z: 66 62.902 2.297 0.944 0.641 0.923 0.692 CB 1.658 66 residues pruned to eliminate duplicates Z: 110 72.085 2.239 0.913 0.590 0.936 0.624 CB 1.580 110 residues pruned to eliminate duplicates Z: 84 62.101 2.222 0.875 0.620 0.952 0.590 CB 1.534 84 residues pruned to eliminate duplicates Z: 77 59.833 2.269 0.861 0.598 0.947 0.605 CB 1.563 77 residues pruned to eliminate duplicates Z: 106 66.793 2.245 0.886 0.536 0.924 0.590 CB 1.609 106 residues pruned to eliminate duplicates Z: 79 47.148 2.176 0.689 0.529 0.897 0.615 CB 1.573 79 residues pruned to eliminate duplicates Z: 56 40.079 2.291 0.712 0.450 0.891 0.564 CB 1.629 56 residues pruned to eliminate duplicates Z: 109 72.253 2.270 0.864 0.584 0.944 0.648 CB 1.604 109 residues pruned to eliminate duplicates Z: 111 74.306 2.229 0.886 0.587 0.964 0.627 CB 1.609 111 residues pruned to eliminate duplicates Z: 110 68.244 2.237 0.872 0.572 0.908 0.633 CB 1.603 110 residues pruned to eliminate duplicates Z: 76 55.205 2.282 0.751 0.600 0.933 0.693 CB 1.554 76 residues pruned to eliminate duplicates Z: 85 54.477 2.274 0.772 0.522 0.905 0.619 CB 1.595 85 residues pruned to eliminate duplicates Z: 146 76.006 2.193 0.849 0.612 0.903 0.648 CB 1.550 146 residues pruned to eliminate duplicates Z: 110 71.508 2.250 0.834 0.598 0.936 0.716 CB 1.615 110 residues pruned to eliminate duplicates Z: 42 40.387 2.293 0.671 0.512 0.951 0.585 CB 1.710 42 residues pruned to eliminate duplicates Z: 110 72.355 2.246 0.886 0.595 0.927 0.606 CB 1.613 110 residues pruned to eliminate duplicates Z: 108 62.244 2.210 0.809 0.566 0.907 0.607 CB 1.558 108 residues pruned to eliminate duplicates Z: 76 50.197 2.233 0.789 0.521 0.880 0.533 CB 1.615 76 residues pruned to eliminate duplicates Z: 66 53.256 2.274 0.829 0.578 0.923 0.600 CB 1.597 66 residues pruned to eliminate duplicates Z: 145 77.587 2.175 0.777 0.612 0.965 0.681 CB 1.558 145 residues pruned to eliminate duplicates Z: 120 54.974 2.139 0.610 0.541 0.916 0.613 CB 1.534 120 residues pruned to eliminate duplicates Z: 42 37.917 2.218 0.728 0.512 0.927 0.561 CB 1.646 42 residues pruned to eliminate duplicates Z: 62 48.702 2.285 0.780 0.527 0.934 0.492 CB 1.599 62 residues pruned to eliminate duplicates Z: 43 38.164 2.289 0.682 0.488 0.929 0.595 CB 1.668 43 residues pruned to eliminate duplicates Z: 90 53.310 2.161 0.714 0.548 0.944 0.652 CB 1.542 90 residues pruned to eliminate duplicates Z: 116 61.821 2.154 0.673 0.585 0.948 0.678 CB 1.556 116 residues pruned to eliminate duplicates Z: 77 53.457 2.189 0.807 0.538 0.921 0.658 CB 1.621 77 residues pruned to eliminate duplicates Z: 27 29.795 2.301 0.627 0.528 0.885 0.615 CB 1.716 27 residues pruned to eliminate duplicates Z: 111 72.630 2.238 0.915 0.588 0.927 0.691 CB 1.602 111 residues pruned to eliminate duplicates Z: 37 25.830 2.130 0.644 0.445 0.889 0.667 CB 1.464 37 residues pruned to eliminate duplicates Z: 110 73.822 2.259 0.865 0.599 0.936 0.596 CB 1.632 110 residues pruned to eliminate duplicates Z: 49 39.731 2.164 0.812 0.519 0.917 0.646 CB 1.566 49 residues pruned to eliminate duplicates Z: 30 27.359 2.230 0.716 0.478 0.897 0.483 CB 1.514 30 residues pruned to eliminate duplicates Z: 32 21.498 2.192 0.548 0.451 0.839 0.452 CB 1.427 32 residues pruned to eliminate duplicates Z: 110 76.146 2.248 0.950 0.609 0.936 0.688 CB 1.603 110 residues pruned to eliminate duplicates Z: 48 39.207 2.140 0.777 0.515 0.957 0.596 CA 1.548 48 residues pruned to eliminate duplicates Z: 30 23.200 2.197 0.604 0.480 0.862 0.552 CB 1.447 30 residues pruned to eliminate duplicates Z: 47 36.094 2.130 0.790 0.471 0.913 0.543 CB 1.574 47 residues pruned to eliminate duplicates Z: 116 57.456 2.139 0.665 0.566 0.922 0.678 CB 1.531 116 residues pruned to eliminate duplicates Z: 77 52.940 2.195 0.772 0.531 0.934 0.684 CA 1.621 77 residues pruned to eliminate duplicates Z: 88 64.653 2.315 0.896 0.571 0.908 0.667 CB 1.625 88 residues pruned to eliminate duplicates Z: 110 74.992 2.251 0.908 0.605 0.945 0.697 CB 1.602 110 residues pruned to eliminate duplicates Z: 111 72.206 2.244 0.896 0.595 0.927 0.700 CB 1.593 111 residues pruned to eliminate duplicates Z: 149 81.395 2.193 0.795 0.615 0.980 0.655 CB 1.555 149 residues pruned to eliminate duplicates Z: 6 7.299 1.765 0.756 0.396 1.000 0.800 CA 1.174 6 residues pruned to eliminate duplicates Z: 116 61.379 2.141 0.650 0.576 0.974 0.696 CB 1.546 116 residues pruned to eliminate duplicates Z: 107 70.165 2.220 0.851 0.583 0.953 0.679 CB 1.606 107 residues pruned to eliminate duplicates Z: 39 38.930 2.118 0.955 0.562 0.947 0.632 CA 1.517 39 residues pruned to eliminate duplicates Z: 39 36.640 2.095 0.859 0.556 0.947 0.605 CA 1.526 39 residues pruned to eliminate duplicates Z: 90 64.616 2.259 0.929 0.513 0.955 0.551 CB 1.624 91 residues pruned to eliminate duplicates Z: 6 4.594 1.666 0.649 0.282 0.800 0.400 CA 1.196 6 residues pruned to eliminate duplicates Z: 116 59.181 2.141 0.675 0.570 0.939 0.643 CB 1.531 116 residues pruned to eliminate duplicates Z: 83 46.781 2.091 0.773 0.483 0.951 0.634 CB 1.490 83 residues pruned to eliminate duplicates Z: 109 75.812 2.249 0.966 0.614 0.935 0.648 CB 1.584 109 residues pruned to eliminate duplicates Z: 28 27.042 1.912 0.760 0.593 0.963 0.630 CA 1.469 28 residues pruned to eliminate duplicates Z: 23 33.975 2.090 0.918 0.682 1.000 0.727 CA 1.530 23 residues pruned to eliminate duplicates Z: 25 31.044 2.012 0.962 0.639 0.958 0.750 CB 1.470 25 residues pruned to eliminate duplicates Z: 24 30.996 2.028 0.996 0.618 1.000 0.565 CB 1.428 24 residues pruned to eliminate duplicates Z: 109 74.677 2.238 0.895 0.605 0.944 0.676 CB 1.623 109 residues pruned to eliminate duplicates Z: 11 18.994 1.993 0.471 0.906 1.000 0.700 CA 1.457 11 residues pruned to eliminate duplicates Z: 77 55.146 2.192 0.857 0.506 0.947 0.632 CB 1.631 77 residues pruned to eliminate duplicates Z: 77 48.775 2.161 0.716 0.489 0.947 0.645 CB 1.610 77 residues pruned to eliminate duplicates Z: 66 40.890 2.017 0.625 0.629 0.969 0.754 CB 1.413 66 residues pruned to eliminate duplicates Z: 110 74.969 2.238 0.961 0.590 0.954 0.651 CB 1.574 110 residues pruned to eliminate duplicates Z: 64 44.047 2.042 0.660 0.652 0.968 0.714 CB 1.467 64 residues pruned to eliminate duplicates Z: 138 68.175 2.140 0.780 0.586 0.942 0.657 CB 1.496 138 residues pruned to eliminate duplicates Z: 67 44.130 2.034 0.726 0.641 0.939 0.606 CB 1.443 67 residues pruned to eliminate duplicates Z: 122 68.779 2.189 0.769 0.596 0.959 0.669 CB 1.537 122 residues pruned to eliminate duplicates Z: 64 38.624 1.969 0.619 0.662 0.984 0.698 CB 1.335 64 residues pruned to eliminate duplicates Z: 37 31.763 1.925 0.700 0.655 1.000 0.667 CA 1.401 37 residues pruned to eliminate duplicates Z: 66 39.453 1.979 0.576 0.637 0.969 0.692 CB 1.423 66 residues pruned to eliminate duplicates Z: 64 41.974 2.019 0.687 0.655 0.952 0.730 CB 1.412 64 residues pruned to eliminate duplicates Z: 60 35.008 1.978 0.541 0.665 0.932 0.678 CB 1.377 60 residues pruned to eliminate duplicates Z: 142 69.874 2.161 0.793 0.575 0.922 0.652 CB 1.532 142 residues pruned to eliminate duplicates Z: 41 24.552 1.881 0.478 0.703 0.950 0.725 CA 1.223 41 residues pruned to eliminate duplicates Z: 116 57.833 2.132 0.683 0.531 0.930 0.617 CB 1.566 116 residues pruned to eliminate duplicates Z: 60 41.360 2.024 0.638 0.665 0.983 0.780 CB 1.418 60 residues pruned to eliminate duplicates Z: 116 58.990 2.141 0.701 0.545 0.939 0.635 CB 1.540 116 residues pruned to eliminate duplicates Z: 116 61.977 2.141 0.733 0.560 0.957 0.670 CB 1.537 116 residues pruned to eliminate duplicates Z: 19 24.839 2.052 0.570 0.909 0.944 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 64 41.284 2.006 0.640 0.658 0.984 0.651 CB 1.387 64 residues pruned to eliminate duplicates Z: 116 62.510 2.124 0.722 0.573 0.965 0.635 CB 1.538 117 residues pruned to eliminate duplicates Z: 19 25.037 2.026 0.621 0.924 0.944 0.778 CB 1.336 19 residues pruned to eliminate duplicates Z: 65 46.186 2.042 0.705 0.654 0.984 0.688 CB 1.460 65 residues pruned to eliminate duplicates Z: 148 79.421 2.188 0.794 0.611 0.959 0.653 CB 1.566 148 residues pruned to eliminate duplicates Z: 64 43.909 2.025 0.691 0.657 0.952 0.730 CB 1.466 64 residues pruned to eliminate duplicates Z: 63 42.411 2.032 0.604 0.664 0.984 0.629 CB 1.443 63 residues pruned to eliminate duplicates Z: 65 41.741 2.013 0.663 0.653 0.953 0.625 CB 1.418 65 residues pruned to eliminate duplicates Z: 65 46.014 2.027 0.713 0.659 0.969 0.641 CB 1.476 65 residues pruned to eliminate duplicates Z: 63 45.273 2.045 0.667 0.677 0.984 0.758 CB 1.457 63 residues pruned to eliminate duplicates Z: 148 80.345 2.189 0.831 0.621 0.946 0.687 CB 1.560 148 residues pruned to eliminate duplicates Z: 65 42.690 1.990 0.694 0.656 0.969 0.688 CB 1.414 65 residues pruned to eliminate duplicates Z: 22 24.523 2.154 0.550 0.570 0.905 0.667 CB 1.655 22 residues pruned to eliminate duplicates Z: 77 46.522 2.026 0.679 0.599 0.961 0.697 CB 1.486 77 residues pruned to eliminate duplicates Z: 16 20.192 2.090 0.592 0.538 0.933 0.600 CA 1.618 16 residues pruned to eliminate duplicates Z: 22 26.547 2.176 0.515 0.577 1.000 0.810 CB 1.632 22 residues pruned to eliminate duplicates Z: 6 2.632 1.622 0.659 0.252 0.600 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 149 76.531 2.178 0.818 0.587 0.959 0.669 CB 1.523 149 residues pruned to eliminate duplicates Z: 115 61.431 2.143 0.677 0.580 0.965 0.684 CB 1.536 115 residues pruned to eliminate duplicates Z: 22 23.657 2.077 0.536 0.532 1.000 0.667 CB 1.568 22 residues pruned to eliminate duplicates Z: 25 23.920 2.080 0.504 0.579 1.000 0.708 CB 1.446 25 residues pruned to eliminate duplicates Z: 117 59.245 2.107 0.707 0.568 0.948 0.698 CB 1.510 117 residues pruned to eliminate duplicates Z: 77 47.305 2.090 0.665 0.609 0.947 0.697 CB 1.484 77 residues pruned to eliminate duplicates Z: 33 50.985 2.313 1.027 0.790 0.969 0.844 CB 1.539 33 residues pruned to eliminate duplicates Z: 34 50.288 2.261 1.037 0.800 0.970 0.818 CB 1.508 34 residues pruned to eliminate duplicates Z: 56 48.422 2.190 1.006 0.609 0.909 0.673 CB 1.474 56 residues pruned to eliminate duplicates Z: 35 47.162 2.242 1.055 0.773 0.941 0.765 CA 1.465 35 residues pruned to eliminate duplicates Z: 11 24.271 2.024 1.090 0.918 1.000 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 36 39.734 2.177 1.050 0.735 0.886 0.571 CB 1.375 36 residues pruned to eliminate duplicates Z: 48 46.804 2.182 0.989 0.667 0.957 0.660 CB 1.408 48 residues pruned to eliminate duplicates Z: 19 23.803 2.086 0.935 0.580 0.944 0.611 CB 1.362 19 residues pruned to eliminate duplicates Z: 107 74.849 2.267 0.831 0.614 0.972 0.679 CA 1.619 108 residues pruned to eliminate duplicates Z: 10 28.470 2.249 1.066 0.909 1.000 0.444 CB 1.450 10 residues pruned to eliminate duplicates Z: 108 67.943 2.209 0.808 0.616 0.925 0.636 CB 1.593 108 residues pruned to eliminate duplicates Z: 109 71.898 2.251 0.801 0.613 0.935 0.593 CB 1.639 109 residues pruned to eliminate duplicates Z: 35 47.815 2.258 1.050 0.771 0.941 0.765 CA 1.481 35 residues pruned to eliminate duplicates Z: 96 72.288 2.275 0.923 0.594 0.947 0.632 CB 1.636 96 residues pruned to eliminate duplicates Z: 88 66.766 2.271 0.957 0.593 0.920 0.655 CB 1.603 87 residues pruned to eliminate duplicates Z: 20 32.326 2.222 0.912 0.861 0.947 0.632 CA 1.354 20 residues pruned to eliminate duplicates Z: 36 48.563 2.232 1.193 0.755 0.914 0.657 CB 1.462 36 residues pruned to eliminate duplicates Z: 108 71.130 2.267 0.805 0.603 0.925 0.607 CA 1.647 108 residues pruned to eliminate duplicates Z: 54 50.363 2.286 0.859 0.626 0.925 0.547 CB 1.563 54 residues pruned to eliminate duplicates Z: 38 50.671 2.247 1.054 0.755 0.946 0.622 CB 1.520 38 residues pruned to eliminate duplicates Z: 19 48.485 2.288 1.251 0.923 1.000 0.611 CA 1.559 19 residues pruned to eliminate duplicates Z: 52 54.299 2.310 0.967 0.626 0.922 0.549 CB 1.612 52 residues pruned to eliminate duplicates Z: 34 53.275 2.285 1.190 0.766 0.970 0.455 CB 1.510 34 residues pruned to eliminate duplicates Z: 35 51.849 2.238 1.235 0.770 0.941 0.588 CA 1.487 35 residues pruned to eliminate duplicates Z: 107 73.879 2.274 0.888 0.598 0.925 0.604 CB 1.646 107 residues pruned to eliminate duplicates Z: 108 66.695 2.222 0.827 0.595 0.925 0.617 CB 1.568 108 residues pruned to eliminate duplicates Z: 76 58.263 2.283 0.889 0.566 0.920 0.573 CB 1.590 76 residues pruned to eliminate duplicates Z: 36 51.458 2.222 1.252 0.753 0.943 0.486 CB 1.472 36 residues pruned to eliminate duplicates Z: 19 47.452 2.319 1.206 0.889 1.000 0.278 CB 1.574 19 residues pruned to eliminate duplicates Z: 28 29.057 2.269 0.768 0.498 0.852 0.444 CB 1.639 28 residues pruned to eliminate duplicates Z: 26 28.195 2.215 0.624 0.527 0.920 0.560 CA 1.659 26 residues pruned to eliminate duplicates Z: 75 52.272 2.252 0.742 0.519 0.932 0.581 CB 1.630 75 residues pruned to eliminate duplicates Z: 108 77.338 2.258 0.882 0.614 0.963 0.664 CA 1.641 108 residues pruned to eliminate duplicates Z: 33 33.905 2.207 0.837 0.542 0.969 0.594 CB 1.464 33 residues pruned to eliminate duplicates Z: 74 64.145 2.263 0.969 0.635 0.945 0.589 CB 1.571 74 residues pruned to eliminate duplicates Z: 32 28.771 2.202 0.737 0.472 0.903 0.581 CB 1.538 32 residues pruned to eliminate duplicates Z: 76 53.605 2.216 0.812 0.531 0.907 0.640 CA 1.649 76 residues pruned to eliminate duplicates Z: 75 55.591 2.258 0.756 0.537 0.932 0.622 CA 1.685 75 residues pruned to eliminate duplicates Z: 108 68.927 2.254 0.816 0.597 0.916 0.645 CA 1.621 108 residues pruned to eliminate duplicates Z: 93 64.331 2.246 0.948 0.551 0.913 0.598 CB 1.597 93 residues pruned to eliminate duplicates Z: 46 41.641 2.213 0.828 0.532 0.911 0.622 CA 1.632 46 residues pruned to eliminate duplicates Z: 75 54.137 2.218 0.793 0.537 0.932 0.622 CB 1.636 75 residues pruned to eliminate duplicates Z: 73 49.352 2.215 0.786 0.470 0.917 0.583 CB 1.653 73 residues pruned to eliminate duplicates Z: 26 18.897 2.096 0.579 0.419 0.800 0.520 CB 1.552 26 residues pruned to eliminate duplicates Z: 77 55.536 2.235 0.791 0.536 0.934 0.618 CB 1.644 77 residues pruned to eliminate duplicates Z: 48 42.406 2.216 0.706 0.515 0.936 0.660 CA 1.721 48 residues pruned to eliminate duplicates Z: 31 22.200 2.192 0.698 0.334 0.833 0.500 CB 1.567 31 residues pruned to eliminate duplicates Z: 49 41.576 2.196 0.749 0.545 0.917 0.667 CA 1.631 49 residues pruned to eliminate duplicates Z: 38 32.608 2.202 0.717 0.449 0.892 0.514 CA 1.676 38 residues pruned to eliminate duplicates Z: 38 38.911 2.174 0.673 0.580 0.973 0.649 CA 1.674 38 residues pruned to eliminate duplicates Z: 73 46.759 2.193 0.693 0.500 0.917 0.528 CB 1.620 73 residues pruned to eliminate duplicates Z: 21 18.653 2.188 0.747 0.364 0.800 0.550 CA 1.578 21 residues pruned to eliminate duplicates Z: 96 69.479 2.267 0.854 0.593 0.937 0.642 CA 1.657 96 residues pruned to eliminate duplicates Z: 37 40.101 2.218 0.772 0.571 0.944 0.556 CA 1.682 37 residues pruned to eliminate duplicates Z: 49 39.606 2.202 0.662 0.518 0.917 0.562 CB 1.674 49 residues pruned to eliminate duplicates Z: 38 40.295 2.199 0.757 0.582 0.946 0.649 CA 1.675 38 residues pruned to eliminate duplicates Z: 45 39.199 2.137 0.821 0.510 0.909 0.614 CA 1.653 45 residues pruned to eliminate duplicates Z: 52 39.242 2.115 0.855 0.503 0.882 0.627 CB 1.583 52 residues pruned to eliminate duplicates Z: 49 38.976 2.161 0.582 0.541 0.958 0.729 CA 1.650 49 residues pruned to eliminate duplicates Z: 38 37.095 2.178 0.652 0.583 0.946 0.649 CA 1.655 38 residues pruned to eliminate duplicates Z: 38 28.208 2.124 0.446 0.527 0.919 0.649 CA 1.599 38 residues pruned to eliminate duplicates Z: 37 39.846 2.201 0.744 0.583 0.944 0.639 CA 1.692 37 residues pruned to eliminate duplicates Z: 73 48.792 2.206 0.706 0.513 0.931 0.583 CB 1.620 73 residues pruned to eliminate duplicates Z: 40 31.457 2.101 0.621 0.546 0.897 0.641 CA 1.577 40 residues pruned to eliminate duplicates Z: 23 33.659 2.147 0.703 0.692 1.000 0.909 CA 1.647 23 residues pruned to eliminate duplicates Z: 24 32.483 2.104 0.704 0.672 1.000 0.783 CA 1.612 24 residues pruned to eliminate duplicates Z: 38 27.920 2.077 0.525 0.539 0.919 0.649 CB 1.517 38 residues pruned to eliminate duplicates Z: 37 40.399 2.195 0.797 0.591 0.944 0.694 CB 1.657 37 residues pruned to eliminate duplicates Z: 25 35.714 2.124 0.723 0.695 1.000 0.792 CB 1.668 25 residues pruned to eliminate duplicates Z: 25 27.972 2.096 0.548 0.655 0.958 0.750 CA 1.590 25 residues pruned to eliminate duplicates Z: 48 40.632 2.172 0.716 0.532 0.957 0.702 CA 1.609 48 residues pruned to eliminate duplicates Z: 34 36.440 2.154 0.717 0.567 0.970 0.727 CB 1.658 34 residues pruned to eliminate duplicates Z: 84 61.398 2.187 0.917 0.602 0.928 0.675 CA 1.573 84 residues pruned to eliminate duplicates Z: 47 42.010 2.199 0.753 0.524 0.935 0.652 CA 1.678 47 residues pruned to eliminate duplicates Z: 47 43.605 2.207 0.799 0.528 0.935 0.630 CA 1.686 47 residues pruned to eliminate duplicates Z: 24 29.107 2.098 0.597 0.658 0.957 0.739 CA 1.636 24 residues pruned to eliminate duplicates Z: 73 46.982 2.183 0.746 0.504 0.917 0.583 CB 1.578 73 residues pruned to eliminate duplicates Z: 24 30.715 2.095 0.721 0.619 0.957 0.652 CA 1.659 24 residues pruned to eliminate duplicates Z: 26 27.818 2.095 0.580 0.625 0.960 0.800 CA 1.556 26 residues pruned to eliminate duplicates Z: 46 42.588 2.171 0.755 0.551 0.956 0.711 CB 1.660 46 residues pruned to eliminate duplicates Z: 24 37.413 2.167 0.789 0.690 1.000 0.783 CA 1.692 24 residues pruned to eliminate duplicates Z: 27 25.373 1.984 0.623 0.601 0.962 0.654 CA 1.460 27 residues pruned to eliminate duplicates Z: 72 50.522 2.097 0.688 0.640 0.972 0.718 CA 1.529 72 residues pruned to eliminate duplicates Z: 57 37.845 1.975 0.579 0.675 0.946 0.679 CA 1.458 57 residues pruned to eliminate duplicates Z: 63 47.074 2.031 0.718 0.678 0.984 0.742 CB 1.479 63 residues pruned to eliminate duplicates Z: 18 20.007 2.039 0.359 0.936 1.000 1.000 CA 1.220 18 residues pruned to eliminate duplicates Z: 36 28.398 2.043 0.436 0.708 0.971 0.714 CB 1.394 36 residues pruned to eliminate duplicates Z: 35 35.445 2.060 0.731 0.757 0.971 0.794 CB 1.398 35 residues pruned to eliminate duplicates Z: 36 32.777 2.072 0.595 0.724 0.971 0.771 CA 1.410 36 residues pruned to eliminate duplicates Z: 37 34.526 2.053 0.643 0.708 1.000 0.750 CA 1.412 37 residues pruned to eliminate duplicates Z: 36 29.790 2.037 0.559 0.694 0.943 0.686 CA 1.408 36 residues pruned to eliminate duplicates Z: 51 39.062 2.038 0.671 0.721 0.880 0.680 CA 1.510 35 residues pruned to eliminate duplicates Z: 19 20.036 2.033 0.432 0.916 1.000 0.833 CA 1.146 19 residues pruned to eliminate duplicates Z: 36 29.270 2.039 0.474 0.722 0.971 0.629 CB 1.387 36 residues pruned to eliminate duplicates Z: 36 29.798 2.057 0.542 0.729 0.943 0.829 CB 1.370 36 residues pruned to eliminate duplicates Z: 38 30.452 2.002 0.620 0.721 0.946 0.649 CA 1.337 38 residues pruned to eliminate duplicates Z: 36 30.024 1.984 0.605 0.678 0.943 0.686 CA 1.436 36 residues pruned to eliminate duplicates Z: 37 33.917 2.045 0.681 0.717 0.972 0.750 CA 1.390 37 residues pruned to eliminate duplicates Z: 31 32.660 2.102 0.557 0.770 1.000 0.800 CA 1.435 31 residues pruned to eliminate duplicates Z: 36 31.149 2.033 0.562 0.723 0.971 0.714 CA 1.396 36 residues pruned to eliminate duplicates Z: 114 59.239 2.116 0.811 0.556 0.929 0.628 CB 1.482 114 residues pruned to eliminate duplicates Z: 32 32.160 2.031 0.783 0.734 0.968 0.548 CA 1.335 32 residues pruned to eliminate duplicates Z: 38 34.055 1.993 0.762 0.715 0.973 0.622 CA 1.348 38 residues pruned to eliminate duplicates Z: 32 32.748 2.029 0.766 0.740 0.968 0.581 CB 1.368 32 residues pruned to eliminate duplicates Z: 35 33.711 2.064 0.727 0.736 0.971 0.676 CB 1.352 35 residues pruned to eliminate duplicates Z: 36 35.956 2.075 0.763 0.743 0.943 0.743 CB 1.418 36 residues pruned to eliminate duplicates Z: 38 32.513 1.991 0.706 0.693 1.000 0.730 CB 1.319 38 residues pruned to eliminate duplicates Z: 35 36.099 2.067 0.775 0.727 1.000 0.618 CB 1.376 35 residues pruned to eliminate duplicates Z: 36 34.005 2.061 0.734 0.694 0.971 0.714 CA 1.386 36 residues pruned to eliminate duplicates Z: 38 31.003 2.010 0.671 0.644 0.919 0.595 CB 1.443 45 residues pruned to eliminate duplicates Z: 36 34.408 2.066 0.715 0.735 0.971 0.800 CB 1.368 36 residues pruned to eliminate duplicates Z: 36 32.941 2.057 0.650 0.726 0.971 0.686 CB 1.378 36 residues pruned to eliminate duplicates Z: 14 17.047 2.086 0.594 0.493 1.000 0.692 CB 1.431 14 residues pruned to eliminate duplicates Z: 31 32.568 2.018 0.762 0.774 0.967 0.733 CB 1.358 31 residues pruned to eliminate duplicates Z: 75 55.184 2.262 0.805 0.537 0.905 0.649 CA 1.674 75 residues pruned to eliminate duplicates Z: 75 49.209 2.250 0.618 0.526 0.919 0.581 CA 1.666 75 residues pruned to eliminate duplicates Z: 44 34.436 2.197 0.743 0.455 0.884 0.628 CB 1.626 44 residues pruned to eliminate duplicates Z: 60 39.403 2.210 0.685 0.438 0.932 0.542 CB 1.575 60 residues pruned to eliminate duplicates Z: 89 65.106 2.252 0.940 0.581 0.920 0.602 CB 1.597 89 residues pruned to eliminate duplicates Z: 108 71.572 2.246 0.823 0.617 0.925 0.636 CA 1.636 108 residues pruned to eliminate duplicates Z: 65 61.344 2.271 0.973 0.658 0.938 0.625 CA 1.576 65 residues pruned to eliminate duplicates Z: 108 75.091 2.272 0.885 0.614 0.925 0.673 CB 1.644 108 residues pruned to eliminate duplicates Z: 38 32.925 2.224 0.769 0.525 0.865 0.568 CB 1.553 38 residues pruned to eliminate duplicates Z: 60 41.869 2.238 0.729 0.455 0.915 0.576 CB 1.611 60 residues pruned to eliminate duplicates Z: 76 50.763 2.220 0.727 0.519 0.907 0.627 CB 1.655 76 residues pruned to eliminate duplicates Z: 59 38.914 2.240 0.685 0.428 0.879 0.552 CA 1.659 59 residues pruned to eliminate duplicates Z: 108 71.084 2.264 0.813 0.608 0.925 0.682 CB 1.633 108 residues pruned to eliminate duplicates Z: 109 70.803 2.242 0.808 0.592 0.944 0.611 CB 1.630 109 residues pruned to eliminate duplicates Z: 75 53.910 2.240 0.747 0.533 0.919 0.581 CB 1.687 75 residues pruned to eliminate duplicates Z: 61 61.051 2.301 0.982 0.684 0.933 0.583 CB 1.564 61 residues pruned to eliminate duplicates Z: 35 28.588 2.210 0.757 0.519 0.853 0.471 CB 1.453 35 residues pruned to eliminate duplicates Z: 76 50.064 2.239 0.717 0.515 0.907 0.560 CB 1.634 76 residues pruned to eliminate duplicates Z: 35 33.758 2.286 0.769 0.513 0.882 0.559 CB 1.602 35 residues pruned to eliminate duplicates Z: 107 71.571 2.264 0.861 0.589 0.934 0.613 CA 1.622 108 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 147 B: 140 CC for partial structure against native data = 49.69 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.516, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.597, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.731, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.737, Connect. = 0.772 for dens.mod. cycle 8 TimeTaking 191.7