++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:36:34 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: ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.ins Phases from ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.phi Native data from ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.hkl Listing output to ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.lst Phases output to ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.phs Poly-Ala trace output to ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 40620 Reflections read from file ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.phi 40620 Reflections read from file ./2pr7-1.4-parrot-mrncs/2pr7-1.4-parrot-mrncs.hkl 40620 Unique data, highest resolution = 1.440 Angstroms Anisotropic scaling: intensities multiplied by -0.000370h^2 +0.000225k^2 +0.000106l^2 +0.000080kl +0.000198hl +0.000591hk 1490 Reflections with d > 1.640 and 0 in range 1.640 > d > 1.440 added Density sharpening factor set to 1.59 Fourier grid = 64 x 128 x 115 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.658 = 0.300, Contrast = 0.396, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.648, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1539 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 330 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.039 2.384 0.842 0.899 1.000 0.889 CB 1.575 B: 7 19.429 2.410 0.947 0.681 1.000 0.500 CB 1.430 C: 19 40.114 2.373 0.771 0.936 1.000 0.889 CB 1.566 19 residues pruned to eliminate duplicates D: 18 54.258 2.483 0.994 0.946 1.000 0.882 CA 1.838 E: 18 38.834 2.378 0.610 0.947 1.000 0.941 CB 1.700 18 residues pruned to eliminate duplicates F: 40 47.560 2.218 1.069 0.660 0.974 0.744 CB 1.468 G: 18 33.514 2.209 1.120 0.643 0.882 0.882 CB 1.721 H: 19 45.742 2.346 0.930 0.949 1.000 0.833 CB 1.643 19 residues pruned to eliminate duplicates I: 42 40.766 2.189 0.878 0.620 0.927 0.780 CB 1.492 18 residues pruned to eliminate duplicates J: 10 16.826 2.411 1.267 0.449 0.778 0.667 CB 1.390 10 residues pruned to eliminate duplicates K: 19 38.664 2.336 0.614 0.949 1.000 0.944 CB 1.669 19 residues pruned to eliminate duplicates L: 19 49.738 2.406 0.920 0.923 1.000 0.778 CB 1.784 19 residues pruned to eliminate duplicates M: 21 26.662 2.101 1.405 0.620 0.800 0.650 CB 1.316 N: 13 41.538 2.339 1.330 0.926 1.000 0.917 CB 1.543 21 residues pruned to eliminate duplicates O: 12 34.910 2.278 1.017 0.931 1.000 0.818 CB 1.600 16 residues pruned to eliminate duplicates P: 14 39.011 2.204 0.984 0.915 1.000 0.846 CB 1.749 14 residues pruned to eliminate duplicates Q: 15 35.792 2.084 1.056 0.875 1.000 0.857 CB 1.625 14 residues pruned to eliminate duplicates R: 19 44.262 2.367 1.083 0.878 0.944 0.833 CB 1.625 19 residues pruned to eliminate duplicates S: 19 53.518 2.386 1.134 0.926 1.000 0.778 CB 1.737 18 residues pruned to eliminate duplicates T: 12 31.289 2.294 1.011 0.902 1.000 1.000 CB 1.458 U: 7 23.731 2.327 1.213 0.640 1.000 0.667 CB 1.650 7 residues pruned to eliminate duplicates V: 15 23.963 2.021 0.855 0.873 1.000 0.929 CB 1.244 15 residues pruned to eliminate duplicates W: 13 39.493 2.310 1.225 0.908 1.000 0.833 CB 1.576 13 residues pruned to eliminate duplicates X: 19 47.994 2.361 1.192 0.921 1.000 0.833 CB 1.538 19 residues pruned to eliminate duplicates Y: 41 38.088 2.273 0.682 0.689 0.925 0.775 CB 1.432 19 residues pruned to eliminate duplicates Z: 19 42.835 2.352 0.822 0.919 1.000 0.778 CB 1.660 19 residues pruned to eliminate duplicates Z: 18 47.516 2.461 0.954 0.935 1.000 0.824 CB 1.670 18 residues pruned to eliminate duplicates Z: 18 45.200 2.388 1.098 0.926 0.882 0.882 CB 1.739 18 residues pruned to eliminate duplicates Z: 12 28.927 2.270 0.887 0.898 0.909 0.818 CB 1.601 12 residues pruned to eliminate duplicates Z: 18 44.883 2.412 0.791 0.946 1.000 0.941 CA 1.742 18 residues pruned to eliminate duplicates Z: 13 30.499 2.098 1.072 0.912 0.917 0.833 CB 1.565 12 residues pruned to eliminate duplicates Z: 13 39.781 2.319 1.215 0.926 1.000 0.917 CB 1.568 13 residues pruned to eliminate duplicates Z: 9 9.064 1.867 1.595 0.556 0.750 0.625 CB 0.835 Z: 11 11.991 2.110 0.215 0.900 0.800 0.800 CB 1.320 11 residues pruned to eliminate duplicates Z: 16 15.315 1.847 0.798 0.539 0.867 0.600 CB 1.322 Z: 41 37.651 2.084 1.028 0.614 0.925 0.650 CB 1.367 42 residues pruned to eliminate duplicates Z: 18 56.665 2.437 1.176 0.943 1.000 0.882 CB 1.796 18 residues pruned to eliminate duplicates Z: 20 41.583 2.321 0.894 0.945 1.000 0.895 CB 1.502 20 residues pruned to eliminate duplicates Z: 19 44.407 2.380 1.029 0.890 1.000 0.889 CB 1.559 19 residues pruned to eliminate duplicates Z: 16 22.154 2.139 0.990 0.437 0.933 0.800 CB 1.537 Z: 17 21.114 2.094 1.042 0.414 0.875 0.688 CB 1.544 16 residues pruned to eliminate duplicates Z: 13 16.902 2.069 0.498 0.856 0.917 0.917 CB 1.266 13 residues pruned to eliminate duplicates Z: 19 38.902 2.412 0.602 0.915 1.000 0.889 CB 1.678 19 residues pruned to eliminate duplicates Z: 12 22.418 2.067 0.574 0.933 1.000 1.000 CA 1.450 12 residues pruned to eliminate duplicates Z: 20 46.417 2.319 1.242 0.885 0.895 0.684 CB 1.653 20 residues pruned to eliminate duplicates Z: 11 26.889 2.178 0.799 0.889 1.000 0.800 CB 1.563 11 residues pruned to eliminate duplicates Z: 13 18.066 1.936 0.627 0.902 0.833 0.750 CB 1.417 13 residues pruned to eliminate duplicates Z: 18 18.715 2.047 0.733 0.465 0.882 0.588 CB 1.502 18 residues pruned to eliminate duplicates Z: 12 25.532 2.084 0.990 0.924 0.909 0.818 CA 1.434 12 residues pruned to eliminate duplicates Z: 13 21.965 1.954 0.569 0.892 1.000 0.833 CB 1.486 13 residues pruned to eliminate duplicates Z: 20 47.102 2.284 1.125 0.944 1.000 0.842 CB 1.542 20 residues pruned to eliminate duplicates Z: 58 47.509 2.200 0.913 0.634 0.930 0.702 CB 1.417 53 residues pruned to eliminate duplicates Z: 13 23.715 2.216 0.718 0.872 1.000 0.750 CB 1.310 15 residues pruned to eliminate duplicates Z: 13 30.146 2.052 1.097 0.922 1.000 0.833 CB 1.422 13 residues pruned to eliminate duplicates Z: 19 36.602 2.320 0.642 0.913 0.944 0.889 CB 1.696 19 residues pruned to eliminate duplicates Z: 19 50.439 2.350 1.063 0.950 1.000 0.944 CB 1.691 19 residues pruned to eliminate duplicates Z: 14 35.282 2.189 1.036 0.856 1.000 0.769 CB 1.620 14 residues pruned to eliminate duplicates Z: 14 15.417 1.977 0.181 0.883 1.000 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 39 41.490 2.264 1.011 0.653 0.921 0.658 CB 1.392 41 residues pruned to eliminate duplicates Z: 14 19.674 2.131 0.952 0.458 0.846 0.615 CB 1.618 15 residues pruned to eliminate duplicates Z: 49 42.482 2.195 0.996 0.690 0.875 0.688 CB 1.344 39 residues pruned to eliminate duplicates Z: 13 39.932 2.326 1.180 0.907 1.000 0.833 CB 1.616 13 residues pruned to eliminate duplicates Z: 13 33.238 2.291 0.972 0.905 1.000 1.000 CB 1.512 13 residues pruned to eliminate duplicates Z: 18 50.342 2.502 0.968 0.947 1.000 0.941 CB 1.714 18 residues pruned to eliminate duplicates Z: 18 16.002 1.929 0.619 0.456 0.882 0.588 CB 1.472 16 residues pruned to eliminate duplicates Z: 36 48.655 2.300 1.239 0.695 0.914 0.686 CB 1.462 37 residues pruned to eliminate duplicates Z: 21 25.824 2.163 0.897 0.695 0.950 0.400 CB 1.240 21 residues pruned to eliminate duplicates Z: 18 49.543 2.459 1.013 0.948 1.000 0.882 CB 1.676 23 residues pruned to eliminate duplicates Z: 14 16.802 1.980 0.349 0.862 1.000 0.923 CB 1.282 14 residues pruned to eliminate duplicates Z: 18 49.896 2.480 1.024 0.943 1.000 0.882 CB 1.671 18 residues pruned to eliminate duplicates Z: 19 37.836 2.366 0.618 0.930 1.000 0.944 CB 1.630 19 residues pruned to eliminate duplicates Z: 13 13.214 2.030 0.256 0.824 0.917 0.667 CB 1.232 13 residues pruned to eliminate duplicates Z: 32 51.175 2.349 1.266 0.753 0.903 0.742 CB 1.526 32 residues pruned to eliminate duplicates Z: 12 12.720 1.807 0.375 0.873 0.818 0.818 CA 1.374 12 residues pruned to eliminate duplicates Z: 10 8.994 2.102 0.664 0.585 0.778 0.556 CB 1.015 10 residues pruned to eliminate duplicates Z: 14 30.087 2.158 0.837 0.860 1.000 1.000 CB 1.549 14 residues pruned to eliminate duplicates Z: 14 39.491 2.213 1.197 0.885 1.000 0.923 CB 1.626 14 residues pruned to eliminate duplicates Z: 14 17.986 2.012 0.302 0.843 1.000 0.846 CB 1.418 14 residues pruned to eliminate duplicates Z: 20 45.401 2.301 1.290 0.899 0.895 0.737 CB 1.579 20 residues pruned to eliminate duplicates Z: 13 20.645 1.940 0.408 0.894 1.000 1.000 CB 1.565 13 residues pruned to eliminate duplicates Z: 12 28.465 2.085 1.010 0.927 1.000 0.818 CA 1.435 12 residues pruned to eliminate duplicates Z: 14 27.319 2.098 1.200 0.842 1.000 0.846 CB 1.223 14 residues pruned to eliminate duplicates Z: 42 48.448 2.196 1.088 0.594 0.951 0.683 CB 1.586 41 residues pruned to eliminate duplicates Z: 11 24.271 2.131 0.895 0.913 1.000 0.600 CB 1.345 11 residues pruned to eliminate duplicates Z: 14 24.842 1.893 0.720 0.893 1.000 0.769 CB 1.519 14 residues pruned to eliminate duplicates Z: 44 46.265 2.206 1.028 0.649 0.930 0.744 CB 1.475 43 residues pruned to eliminate duplicates Z: 17 20.323 2.100 0.919 0.427 0.875 0.562 CB 1.555 17 residues pruned to eliminate duplicates Z: 13 38.517 2.287 1.428 0.908 1.000 0.917 CB 1.422 13 residues pruned to eliminate duplicates Z: 13 34.609 2.288 1.127 0.901 1.000 0.833 CB 1.465 13 residues pruned to eliminate duplicates Z: 13 21.928 1.951 0.543 0.860 1.000 0.750 CB 1.546 13 residues pruned to eliminate duplicates Z: 62 41.897 2.098 0.943 0.590 0.869 0.623 CB 1.390 34 residues pruned to eliminate duplicates Z: 15 13.515 1.953 0.826 0.477 0.786 0.714 CB 1.320 15 residues pruned to eliminate duplicates Z: 47 36.687 2.202 1.025 0.559 0.870 0.500 CB 1.317 31 residues pruned to eliminate duplicates Z: 19 39.812 2.333 1.010 0.897 0.944 0.778 CB 1.516 19 residues pruned to eliminate duplicates Z: 41 39.632 2.229 1.273 0.627 0.800 0.550 CB 1.372 41 residues pruned to eliminate duplicates Z: 28 31.430 2.128 0.990 0.572 0.926 0.704 CB 1.439 28 residues pruned to eliminate duplicates Z: 14 19.339 1.995 0.501 0.845 1.000 0.846 CB 1.332 15 residues pruned to eliminate duplicates Z: 11 23.968 2.172 0.723 0.898 1.000 0.900 CB 1.449 11 residues pruned to eliminate duplicates Z: 7 22.068 2.265 1.252 0.627 1.000 1.000 CB 1.566 7 residues pruned to eliminate duplicates Z: 6 6.476 1.740 0.878 0.497 0.600 0.600 C 1.482 6 residues pruned to eliminate duplicates Z: 18 54.255 2.437 1.285 0.953 1.000 0.765 CB 1.626 18 residues pruned to eliminate duplicates Z: 6 14.930 2.416 0.953 0.790 1.000 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 15 17.146 2.018 0.801 0.479 0.857 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 15 31.487 2.042 1.052 0.866 1.000 0.714 CB 1.470 15 residues pruned to eliminate duplicates Z: 25 32.536 2.035 1.175 0.604 0.958 0.583 CB 1.418 25 residues pruned to eliminate duplicates Z: 14 20.819 2.007 0.552 0.843 1.000 0.769 CB 1.381 14 residues pruned to eliminate duplicates Z: 19 45.302 2.338 1.137 0.892 0.944 0.778 CB 1.626 25 residues pruned to eliminate duplicates Z: 13 22.674 2.039 0.758 0.848 1.000 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 6 2.029 1.785 0.516 0.495 0.600 0.400 CB 0.561 6 residues pruned to eliminate duplicates Z: 17 14.786 1.995 0.843 0.443 0.938 0.688 CB 1.136 17 residues pruned to eliminate duplicates Z: 12 32.778 2.254 1.069 0.922 0.909 0.818 CB 1.640 13 residues pruned to eliminate duplicates Z: 36 49.475 2.257 0.996 0.667 1.000 0.800 CB 1.591 36 residues pruned to eliminate duplicates Z: 45 37.857 2.157 0.861 0.592 0.909 0.636 CB 1.432 45 residues pruned to eliminate duplicates Z: 73 39.728 2.166 0.748 0.577 0.875 0.597 CB 1.312 64 residues pruned to eliminate duplicates Z: 13 13.219 1.975 0.327 0.869 0.917 0.833 CB 1.160 13 residues pruned to eliminate duplicates Z: 19 19.676 2.091 0.686 0.564 0.889 0.722 CB 1.391 19 residues pruned to eliminate duplicates Z: 13 29.650 2.276 0.815 0.889 1.000 1.000 CB 1.492 13 residues pruned to eliminate duplicates Z: 7 10.890 2.058 1.085 0.666 0.833 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 12 31.695 2.258 1.110 0.915 0.909 0.727 CB 1.559 12 residues pruned to eliminate duplicates Z: 73 44.554 2.090 0.794 0.617 0.931 0.667 CB 1.348 72 residues pruned to eliminate duplicates Z: 19 24.381 2.071 0.943 0.656 0.944 0.778 CB 1.308 19 residues pruned to eliminate duplicates Z: 13 16.090 2.062 0.195 0.879 1.000 0.833 CB 1.368 13 residues pruned to eliminate duplicates Z: 12 17.168 2.042 0.440 0.856 1.000 0.909 CB 1.298 12 residues pruned to eliminate duplicates Z: 55 39.912 2.231 0.662 0.687 0.907 0.611 CB 1.359 54 residues pruned to eliminate duplicates Z: 11 13.471 2.001 0.340 0.836 1.000 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 14 18.651 1.858 0.410 0.863 1.000 0.923 CA 1.449 14 residues pruned to eliminate duplicates Z: 19 45.593 2.413 0.764 0.938 1.000 0.833 CA 1.756 19 residues pruned to eliminate duplicates Z: 6 4.882 1.661 0.474 0.815 0.800 0.800 CB 0.847 6 residues pruned to eliminate duplicates Z: 38 35.920 2.067 0.906 0.631 0.946 0.595 CB 1.402 38 residues pruned to eliminate duplicates Z: 13 36.591 2.082 1.091 0.920 1.000 0.833 CA 1.709 12 residues pruned to eliminate duplicates Z: 27 17.872 2.047 0.540 0.532 0.885 0.462 CB 1.218 26 residues pruned to eliminate duplicates Z: 55 41.788 2.194 0.955 0.603 0.889 0.593 CB 1.353 55 residues pruned to eliminate duplicates Z: 11 9.747 2.164 0.487 0.400 0.900 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 19 39.461 2.317 0.888 0.881 0.944 0.833 CB 1.631 19 residues pruned to eliminate duplicates Z: 13 41.467 2.318 1.179 0.939 1.000 1.000 CB 1.648 13 residues pruned to eliminate duplicates Z: 19 48.862 2.298 1.254 0.908 1.000 0.833 CB 1.579 19 residues pruned to eliminate duplicates Z: 52 40.341 2.140 0.882 0.679 0.902 0.510 CB 1.319 52 residues pruned to eliminate duplicates Z: 7 6.354 1.503 0.628 0.710 0.833 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 19 29.496 2.336 0.427 0.906 1.000 0.944 CB 1.483 19 residues pruned to eliminate duplicates Z: 13 24.999 2.037 0.840 0.890 0.917 0.833 CB 1.512 13 residues pruned to eliminate duplicates Z: 6 8.558 1.672 0.348 0.813 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 15 30.142 2.035 1.211 0.818 1.000 0.786 CB 1.358 15 residues pruned to eliminate duplicates Z: 6 10.080 1.706 0.583 0.828 1.000 1.000 CA 1.257 6 residues pruned to eliminate duplicates Z: 28 31.857 2.170 0.967 0.575 0.926 0.741 CB 1.442 28 residues pruned to eliminate duplicates Z: 12 21.650 2.075 0.718 0.915 0.909 0.818 CA 1.423 12 residues pruned to eliminate duplicates Z: 11 32.260 2.301 1.100 0.904 1.000 0.900 CB 1.504 11 residues pruned to eliminate duplicates Z: 14 16.762 1.819 0.371 0.836 1.000 0.846 CA 1.396 14 residues pruned to eliminate duplicates Z: 12 12.676 1.949 0.229 0.811 1.000 0.909 CB 1.217 14 residues pruned to eliminate duplicates Z: 69 47.623 2.159 1.014 0.555 0.882 0.574 CB 1.427 73 residues pruned to eliminate duplicates Z: 52 43.672 2.129 1.003 0.617 0.902 0.627 CB 1.423 52 residues pruned to eliminate duplicates Z: 26 29.830 2.036 0.978 0.648 0.920 0.680 CB 1.402 26 residues pruned to eliminate duplicates Z: 17 15.512 1.938 0.974 0.398 0.812 0.625 CB 1.388 17 residues pruned to eliminate duplicates Z: 29 25.898 2.131 0.681 0.584 0.893 0.643 CB 1.412 29 residues pruned to eliminate duplicates Z: 14 20.333 1.954 0.528 0.868 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 10 15.908 1.934 1.128 0.392 1.000 0.556 CB 1.444 10 residues pruned to eliminate duplicates Z: 14 38.614 2.205 1.112 0.865 1.000 0.846 CB 1.685 15 residues pruned to eliminate duplicates Z: 13 30.847 2.094 1.141 0.895 1.000 0.417 CB 1.423 13 residues pruned to eliminate duplicates Z: 6 9.673 1.705 0.463 0.764 1.000 0.600 CA 1.372 6 residues pruned to eliminate duplicates Z: 14 16.823 1.818 0.393 0.833 1.000 0.846 CA 1.382 14 residues pruned to eliminate duplicates Z: 12 18.070 1.987 0.597 0.796 1.000 0.727 CB 1.324 12 residues pruned to eliminate duplicates Z: 12 17.062 1.973 0.438 0.819 1.000 0.727 CB 1.374 12 residues pruned to eliminate duplicates Z: 13 24.097 2.017 0.530 0.907 1.000 0.750 CA 1.602 13 residues pruned to eliminate duplicates Z: 12 13.338 2.033 0.287 0.810 1.000 0.727 CB 1.173 12 residues pruned to eliminate duplicates Z: 50 39.188 2.157 0.911 0.662 0.878 0.714 CB 1.332 50 residues pruned to eliminate duplicates Z: 14 37.338 2.198 1.107 0.899 1.000 0.692 CB 1.598 14 residues pruned to eliminate duplicates Z: 7 5.747 1.848 0.439 0.435 0.833 0.833 CB 1.132 5 residues pruned to eliminate duplicates Z: 12 29.722 2.218 0.955 0.898 0.909 0.727 CB 1.626 12 residues pruned to eliminate duplicates Z: 12 21.755 2.097 0.598 0.882 0.909 0.818 CB 1.559 12 residues pruned to eliminate duplicates Z: 16 22.122 2.093 0.588 0.680 1.000 0.667 CB 1.456 16 residues pruned to eliminate duplicates Z: 7 7.786 1.442 0.640 0.805 1.000 0.833 CA 1.031 7 residues pruned to eliminate duplicates Z: 36 48.007 2.303 1.202 0.664 0.943 0.657 CB 1.458 36 residues pruned to eliminate duplicates Z: 25 24.118 2.294 0.881 0.446 0.792 0.542 CB 1.523 25 residues pruned to eliminate duplicates Z: 7 12.730 2.244 0.638 0.594 1.000 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 11 13.179 2.010 0.582 0.845 0.900 0.800 CB 1.083 11 residues pruned to eliminate duplicates Z: 9 12.853 2.021 0.906 0.425 0.875 0.750 C 1.457 9 residues pruned to eliminate duplicates Z: 16 15.162 2.077 0.487 0.429 0.933 0.600 CB 1.462 16 residues pruned to eliminate duplicates Z: 10 13.691 2.013 0.608 0.609 0.889 0.778 CB 1.431 10 residues pruned to eliminate duplicates Z: 18 46.202 2.339 1.178 0.917 0.941 0.647 CB 1.650 18 residues pruned to eliminate duplicates Z: 17 17.636 1.908 0.912 0.408 0.938 0.688 CB 1.419 18 residues pruned to eliminate duplicates Z: 45 52.537 2.232 1.124 0.654 0.977 0.773 CB 1.481 47 residues pruned to eliminate duplicates Z: 13 20.163 2.010 0.598 0.842 1.000 0.833 CB 1.349 13 residues pruned to eliminate duplicates Z: 18 38.612 2.384 0.659 0.936 1.000 0.882 CA 1.650 18 residues pruned to eliminate duplicates Z: 8 11.482 1.737 0.696 0.603 1.000 0.857 C 1.335 8 residues pruned to eliminate duplicates Z: 25 29.544 2.028 0.795 0.580 1.000 0.625 CB 1.534 25 residues pruned to eliminate duplicates Z: 13 14.541 2.069 0.180 0.847 1.000 0.917 CB 1.276 13 residues pruned to eliminate duplicates Z: 44 49.003 2.187 1.047 0.670 0.977 0.814 CB 1.461 44 residues pruned to eliminate duplicates Z: 15 19.884 1.955 0.967 0.552 0.929 0.643 CB 1.415 14 residues pruned to eliminate duplicates Z: 11 16.116 2.053 0.187 0.922 0.900 0.800 CA 1.635 11 residues pruned to eliminate duplicates Z: 41 40.115 2.237 1.133 0.606 0.900 0.550 CB 1.336 41 residues pruned to eliminate duplicates Z: 19 35.444 2.346 0.743 0.888 1.000 0.889 CB 1.472 19 residues pruned to eliminate duplicates Z: 15 10.958 1.820 0.447 0.475 0.929 0.500 CB 1.229 15 residues pruned to eliminate duplicates Z: 43 37.119 2.169 0.693 0.597 0.929 0.714 CB 1.530 43 residues pruned to eliminate duplicates Z: 18 37.744 2.428 0.476 0.951 1.000 1.000 CB 1.760 18 residues pruned to eliminate duplicates Z: 7 2.746 1.375 0.365 0.404 0.667 0.500 CB 0.991 Z: 24 28.273 2.033 0.730 0.620 1.000 0.652 CB 1.497 24 residues pruned to eliminate duplicates Z: 14 20.960 2.041 0.843 0.502 1.000 0.769 CA 1.544 14 residues pruned to eliminate duplicates Z: 18 41.004 2.289 1.031 0.886 0.941 0.824 CB 1.639 18 residues pruned to eliminate duplicates Z: 14 17.351 2.098 0.800 0.575 0.769 0.538 CB 1.541 14 residues pruned to eliminate duplicates Z: 7 2.545 1.248 0.078 0.503 0.833 0.333 N 0.924 Z: 11 12.996 1.912 0.831 0.556 0.900 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 11.482 1.985 0.205 0.873 0.909 0.636 CB 1.160 12 residues pruned to eliminate duplicates Z: 20 32.052 2.248 0.401 0.948 1.000 1.000 CB 1.612 20 residues pruned to eliminate duplicates Z: 26 26.050 2.014 0.843 0.607 0.920 0.800 CB 1.378 26 residues pruned to eliminate duplicates Z: 13 38.318 2.306 1.044 0.894 1.000 1.000 CB 1.684 13 residues pruned to eliminate duplicates Z: 17 17.081 2.005 0.793 0.505 0.938 0.875 CB 1.261 17 residues pruned to eliminate duplicates Z: 14 32.144 2.155 1.103 0.869 1.000 0.846 CB 1.437 14 residues pruned to eliminate duplicates Z: 11 29.690 2.185 1.005 0.895 1.000 0.700 CB 1.537 11 residues pruned to eliminate duplicates Z: 15 14.381 1.877 0.872 0.597 0.857 0.571 CB 1.163 15 residues pruned to eliminate duplicates Z: 19 21.957 2.104 0.662 0.633 0.944 0.778 CB 1.383 19 residues pruned to eliminate duplicates Z: 18 30.283 2.400 0.231 0.925 1.000 0.941 CA 1.745 18 residues pruned to eliminate duplicates Z: 22 13.459 1.988 0.337 0.578 0.905 0.619 CB 1.133 22 residues pruned to eliminate duplicates Z: 13 33.061 2.283 1.021 0.889 1.000 0.917 CB 1.489 13 residues pruned to eliminate duplicates Z: 19 22.900 2.098 0.804 0.720 0.944 0.833 CB 1.238 19 residues pruned to eliminate duplicates Z: 12 14.372 1.906 0.659 0.764 0.818 0.364 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 26.741 2.046 0.829 0.918 1.000 0.636 CB 1.519 12 residues pruned to eliminate duplicates Z: 18 9.758 1.827 0.453 0.386 0.882 0.529 CB 1.140 18 residues pruned to eliminate duplicates Z: 18 47.966 2.387 1.060 0.921 1.000 0.882 CB 1.666 18 residues pruned to eliminate duplicates Z: 6 3.999 1.665 -0.202 0.645 1.000 0.600 N 1.176 Z: 12 13.336 1.903 0.629 0.766 0.727 0.636 CA 1.409 12 residues pruned to eliminate duplicates Z: 17 19.720 2.079 0.494 0.703 1.000 0.875 CB 1.319 17 residues pruned to eliminate duplicates Z: 12 27.517 2.242 0.883 0.918 0.909 0.818 CB 1.524 12 residues pruned to eliminate duplicates Z: 18 50.184 2.432 1.171 0.954 1.000 0.706 CB 1.586 18 residues pruned to eliminate duplicates Z: 14 16.849 1.921 0.827 0.576 0.923 0.692 CB 1.341 14 residues pruned to eliminate duplicates Z: 21 37.871 2.135 1.169 0.720 0.950 0.900 CB 1.578 21 residues pruned to eliminate duplicates Z: 21 19.548 1.956 0.550 0.650 0.950 0.500 CB 1.320 21 residues pruned to eliminate duplicates Z: 45 46.328 2.174 0.983 0.663 0.955 0.750 CB 1.459 45 residues pruned to eliminate duplicates Z: 24 38.606 2.245 1.143 0.633 0.957 0.826 CB 1.544 24 residues pruned to eliminate duplicates Z: 10 18.423 2.088 0.675 0.811 0.778 0.556 CB 1.722 10 residues pruned to eliminate duplicates Z: 14 13.224 1.834 0.559 0.792 0.846 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 24 32.262 2.084 0.879 0.665 1.000 0.739 CB 1.474 24 residues pruned to eliminate duplicates Z: 11 30.249 2.168 1.066 0.932 1.000 1.000 CB 1.492 11 residues pruned to eliminate duplicates Z: 17 28.958 2.007 1.250 0.586 1.000 0.688 CB 1.476 17 residues pruned to eliminate duplicates Z: 12 28.195 2.097 0.959 0.927 1.000 0.727 CB 1.450 12 residues pruned to eliminate duplicates Z: 115 50.315 2.104 0.805 0.564 0.877 0.640 CB 1.329 115 residues pruned to eliminate duplicates Z: 48 45.184 2.215 0.928 0.716 0.915 0.660 CB 1.387 48 residues pruned to eliminate duplicates Z: 44 38.387 2.146 1.025 0.559 0.884 0.628 CB 1.440 44 residues pruned to eliminate duplicates Z: 12 15.107 2.032 0.418 0.875 1.000 0.727 CB 1.149 12 residues pruned to eliminate duplicates Z: 17 20.738 2.079 0.506 0.687 1.000 0.688 CB 1.395 17 residues pruned to eliminate duplicates Z: 12 24.290 2.059 0.725 0.937 1.000 0.727 CB 1.435 12 residues pruned to eliminate duplicates Z: 11 3.088 1.502 0.112 0.429 0.800 0.600 CB 0.786 9 residues pruned to eliminate duplicates Z: 22 23.732 1.988 0.741 0.633 0.952 0.714 CB 1.386 22 residues pruned to eliminate duplicates Z: 6 2.652 1.130 0.085 0.768 1.000 0.800 C 0.763 Z: 10 20.218 1.970 1.172 0.565 1.000 0.778 CB 1.478 10 residues pruned to eliminate duplicates Z: 30 33.213 2.123 1.092 0.562 0.966 0.862 CB 1.354 30 residues pruned to eliminate duplicates Z: 30 54.410 2.325 1.473 0.772 0.897 0.759 CB 1.541 30 residues pruned to eliminate duplicates Z: 31 37.188 2.176 0.867 0.582 1.000 0.833 CB 1.544 31 residues pruned to eliminate duplicates Z: 33 55.725 2.274 1.293 0.786 0.938 0.812 CB 1.566 33 residues pruned to eliminate duplicates Z: 43 44.293 2.200 1.050 0.613 0.976 0.571 CB 1.394 43 residues pruned to eliminate duplicates Z: 12 15.068 2.022 0.655 0.824 0.818 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 31 30.234 2.087 0.891 0.543 0.967 0.700 CB 1.387 31 residues pruned to eliminate duplicates Z: 12 23.166 2.010 0.626 0.914 1.000 0.636 CB 1.511 12 residues pruned to eliminate duplicates Z: 43 47.068 2.277 1.075 0.678 0.905 0.548 CB 1.442 60 residues pruned to eliminate duplicates Z: 25 27.479 2.126 0.786 0.510 0.958 0.667 CB 1.526 25 residues pruned to eliminate duplicates Z: 18 11.136 1.774 0.401 0.560 0.882 0.647 CB 1.162 18 residues pruned to eliminate duplicates Z: 18 19.372 2.070 0.467 0.649 0.941 0.647 CB 1.431 18 residues pruned to eliminate duplicates Z: 10 10.572 1.838 0.372 0.893 1.000 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 19 37.038 2.357 1.070 0.719 0.889 0.778 CB 1.652 19 residues pruned to eliminate duplicates Z: 54 35.960 2.036 0.583 0.582 0.943 0.755 CB 1.500 54 residues pruned to eliminate duplicates Z: 7 5.725 1.627 0.426 0.644 1.000 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 28 37.625 2.292 0.909 0.645 0.926 0.630 CB 1.561 29 residues pruned to eliminate duplicates Z: 20 31.546 2.322 0.970 0.683 0.842 0.684 CB 1.588 20 residues pruned to eliminate duplicates Z: 27 31.307 2.140 1.131 0.630 0.846 0.615 CB 1.407 27 residues pruned to eliminate duplicates Z: 16 26.369 2.081 1.213 0.469 0.933 0.667 CB 1.634 16 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 58 B: 48 C: 128 D: 14 CC for partial structure against native data = 38.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.423, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1625 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 350 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 59 56.201 2.318 0.865 0.642 0.931 0.690 CB 1.606 B: 19 40.068 2.413 0.707 0.912 1.000 0.889 CB 1.623 C: 14 29.401 2.328 0.688 0.848 0.923 0.923 CB 1.668 D: 19 43.038 2.400 0.680 0.911 1.000 0.833 CA 1.783 E: 12 35.040 2.343 0.828 0.928 0.909 0.909 CB 1.900 F: 59 48.982 2.275 0.764 0.615 0.948 0.707 CB 1.516 59 residues pruned to eliminate duplicates G: 28 34.849 2.344 0.653 0.581 0.963 0.778 CB 1.662 16 residues pruned to eliminate duplicates H: 46 46.498 2.239 0.952 0.619 0.956 0.733 CB 1.484 46 residues pruned to eliminate duplicates I: 19 48.730 2.438 1.069 0.907 1.000 0.833 CB 1.618 19 residues pruned to eliminate duplicates J: 19 45.019 2.426 0.926 0.913 1.000 0.889 CB 1.607 19 residues pruned to eliminate duplicates K: 81 44.793 2.213 0.656 0.615 0.863 0.613 CB 1.420 61 residues pruned to eliminate duplicates L: 18 39.903 2.512 0.530 0.947 1.000 0.882 CB 1.739 18 residues pruned to eliminate duplicates M: 12 40.021 2.371 0.870 0.931 1.000 0.636 CB 1.903 12 residues pruned to eliminate duplicates N: 19 37.585 2.384 0.632 0.924 1.000 0.722 CB 1.598 19 residues pruned to eliminate duplicates O: 71 45.877 2.279 0.640 0.584 0.871 0.743 CB 1.552 68 residues pruned to eliminate duplicates P: 7 22.924 2.432 1.006 0.552 1.000 0.833 CB 1.824 6 residues pruned to eliminate duplicates Q: 14 31.744 2.288 0.616 0.878 1.000 0.846 CB 1.727 15 residues pruned to eliminate duplicates R: 27 24.886 2.081 0.650 0.580 0.962 0.577 CB 1.369 27 residues pruned to eliminate duplicates S: 14 23.903 2.247 0.894 0.831 0.923 0.923 CB 1.269 14 residues pruned to eliminate duplicates T: 14 38.277 2.268 0.933 0.856 1.000 0.846 CB 1.786 13 residues pruned to eliminate duplicates U: 19 39.087 2.377 0.704 0.907 0.944 0.833 CB 1.712 19 residues pruned to eliminate duplicates V: 13 23.627 2.183 0.664 0.838 0.833 0.750 CB 1.684 13 residues pruned to eliminate duplicates W: 40 46.426 2.257 0.852 0.582 0.974 0.590 CB 1.687 24 residues pruned to eliminate duplicates X: 20 36.603 2.333 0.823 0.886 0.895 0.684 CB 1.593 20 residues pruned to eliminate duplicates Y: 17 36.812 2.529 0.367 0.950 1.000 0.875 CB 1.836 17 residues pruned to eliminate duplicates Z: 13 20.772 2.261 0.973 0.477 0.833 0.667 CB 1.651 Z: 19 41.237 2.416 0.672 0.943 1.000 0.889 CB 1.668 19 residues pruned to eliminate duplicates Z: 18 57.573 2.528 1.019 0.947 1.000 0.941 CB 1.890 18 residues pruned to eliminate duplicates Z: 10 14.174 1.869 0.861 0.465 1.000 0.556 CA 1.408 4 residues pruned to eliminate duplicates Z: 18 49.839 2.471 0.857 0.916 1.000 0.706 CB 1.860 18 residues pruned to eliminate duplicates Z: 19 42.881 2.429 0.823 0.912 1.000 0.889 CB 1.617 19 residues pruned to eliminate duplicates Z: 8 19.168 2.223 0.777 0.549 1.000 0.857 CB 1.749 8 residues pruned to eliminate duplicates Z: 19 51.440 2.418 1.170 0.918 1.000 0.556 CB 1.629 19 residues pruned to eliminate duplicates Z: 13 26.868 2.189 0.690 0.828 0.917 0.750 CB 1.722 13 residues pruned to eliminate duplicates Z: 14 28.303 2.025 0.648 0.876 1.000 0.846 C 1.709 14 residues pruned to eliminate duplicates Z: 17 18.343 2.106 0.685 0.458 0.812 0.688 CB 1.660 16 residues pruned to eliminate duplicates Z: 14 21.723 2.040 0.528 0.776 0.923 0.769 CA 1.641 14 residues pruned to eliminate duplicates Z: 12 27.650 2.176 0.734 0.909 1.000 0.909 CA 1.568 12 residues pruned to eliminate duplicates Z: 19 32.970 2.381 0.543 0.874 0.889 0.833 CB 1.732 19 residues pruned to eliminate duplicates Z: 14 24.273 2.229 0.840 0.820 0.923 0.769 CB 1.347 14 residues pruned to eliminate duplicates Z: 11 28.276 2.303 0.605 0.904 1.000 0.900 CA 1.723 11 residues pruned to eliminate duplicates Z: 18 55.435 2.508 0.982 0.952 1.000 0.941 CB 1.863 18 residues pruned to eliminate duplicates Z: 19 44.127 2.407 0.906 0.921 0.944 0.722 CB 1.689 19 residues pruned to eliminate duplicates Z: 14 37.721 2.245 0.893 0.905 1.000 1.000 CB 1.752 14 residues pruned to eliminate duplicates Z: 19 18.340 2.000 0.608 0.439 0.889 0.722 CB 1.610 15 residues pruned to eliminate duplicates Z: 12 27.436 2.337 0.495 0.920 0.909 0.727 CB 1.834 12 residues pruned to eliminate duplicates Z: 19 30.107 2.342 0.409 0.900 1.000 0.944 CB 1.536 19 residues pruned to eliminate duplicates Z: 18 54.261 2.513 1.077 0.950 1.000 0.882 CB 1.739 19 residues pruned to eliminate duplicates Z: 14 28.446 2.038 0.649 0.905 1.000 0.846 CB 1.672 14 residues pruned to eliminate duplicates Z: 28 22.961 2.063 0.573 0.608 0.852 0.630 CB 1.444 28 residues pruned to eliminate duplicates Z: 14 26.376 2.045 0.482 0.912 1.000 0.923 CB 1.710 15 residues pruned to eliminate duplicates Z: 92 51.541 2.252 0.641 0.584 0.912 0.593 CB 1.478 73 residues pruned to eliminate duplicates Z: 13 21.972 2.187 0.602 0.813 0.833 0.750 CB 1.655 13 residues pruned to eliminate duplicates Z: 37 44.428 2.321 1.058 0.629 0.889 0.667 CB 1.545 18 residues pruned to eliminate duplicates Z: 60 56.118 2.285 0.848 0.619 0.966 0.695 CB 1.601 59 residues pruned to eliminate duplicates Z: 13 27.678 2.146 0.595 0.876 1.000 0.833 CB 1.697 13 residues pruned to eliminate duplicates Z: 50 53.248 2.307 1.002 0.693 0.918 0.571 CB 1.504 37 residues pruned to eliminate duplicates Z: 14 29.217 2.025 0.769 0.851 1.000 0.615 CB 1.674 14 residues pruned to eliminate duplicates Z: 20 40.990 2.366 0.837 0.926 1.000 0.842 CB 1.517 20 residues pruned to eliminate duplicates Z: 58 47.758 2.285 0.982 0.623 0.860 0.614 CB 1.448 58 residues pruned to eliminate duplicates Z: 19 22.104 1.812 0.741 0.780 0.889 0.556 C 1.451 19 residues pruned to eliminate duplicates Z: 14 17.239 2.035 0.523 0.861 0.923 0.692 CB 1.228 14 residues pruned to eliminate duplicates Z: 15 35.360 2.172 0.751 0.835 1.000 0.786 CA 1.862 15 residues pruned to eliminate duplicates Z: 13 17.448 2.192 0.313 0.858 0.917 0.750 CB 1.406 13 residues pruned to eliminate duplicates Z: 11 10.952 2.029 0.291 0.802 0.800 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 28 23.262 1.992 0.596 0.618 0.889 0.630 CB 1.418 28 residues pruned to eliminate duplicates Z: 14 16.836 2.071 0.285 0.788 1.000 0.846 CB 1.363 14 residues pruned to eliminate duplicates Z: 13 15.164 2.194 0.180 0.800 0.917 0.750 CB 1.420 13 residues pruned to eliminate duplicates Z: 15 19.630 1.997 0.427 0.851 1.000 0.786 CB 1.363 16 residues pruned to eliminate duplicates Z: 38 43.751 2.274 1.148 0.623 0.892 0.649 CB 1.470 38 residues pruned to eliminate duplicates Z: 12 44.274 2.341 1.034 0.939 1.000 0.818 CB 1.948 17 residues pruned to eliminate duplicates Z: 14 28.536 2.006 0.683 0.886 1.000 0.923 CB 1.692 14 residues pruned to eliminate duplicates Z: 37 42.257 2.303 0.629 0.644 0.972 0.806 CB 1.687 35 residues pruned to eliminate duplicates Z: 51 46.591 2.273 0.914 0.670 0.880 0.580 CB 1.470 51 residues pruned to eliminate duplicates Z: 19 47.277 2.420 1.065 0.908 1.000 0.778 CB 1.584 25 residues pruned to eliminate duplicates Z: 9 10.900 1.943 1.009 0.534 0.875 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 19 48.209 2.393 1.309 0.898 0.944 0.722 CB 1.557 19 residues pruned to eliminate duplicates Z: 12 25.604 2.160 0.768 0.909 0.909 0.909 CA 1.579 12 residues pruned to eliminate duplicates Z: 13 16.904 2.199 0.051 0.860 1.000 0.833 CB 1.553 13 residues pruned to eliminate duplicates Z: 19 36.827 2.409 0.545 0.906 0.944 0.833 CB 1.755 19 residues pruned to eliminate duplicates Z: 19 47.517 2.437 0.927 0.944 0.944 0.833 CB 1.748 19 residues pruned to eliminate duplicates Z: 13 12.933 2.042 0.043 0.841 0.917 0.833 CB 1.426 13 residues pruned to eliminate duplicates Z: 25 34.875 2.243 0.837 0.604 0.958 0.625 CB 1.634 25 residues pruned to eliminate duplicates Z: 15 17.258 1.896 0.576 0.781 0.929 0.500 CB 1.298 16 residues pruned to eliminate duplicates Z: 14 26.736 2.209 1.161 0.841 0.923 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 48 37.705 2.142 0.800 0.579 0.915 0.617 CB 1.444 48 residues pruned to eliminate duplicates Z: 20 46.185 2.346 1.068 0.857 1.000 0.789 CB 1.610 20 residues pruned to eliminate duplicates Z: 7 14.942 2.353 0.685 0.424 1.000 0.500 CB 1.665 7 residues pruned to eliminate duplicates Z: 14 35.849 2.270 0.816 0.886 1.000 0.846 CB 1.740 14 residues pruned to eliminate duplicates Z: 28 32.899 2.296 0.694 0.562 0.889 0.704 CB 1.725 28 residues pruned to eliminate duplicates Z: 11 30.652 2.244 0.960 0.903 1.000 0.900 CB 1.571 11 residues pruned to eliminate duplicates Z: 11 25.741 2.272 0.528 0.876 1.000 0.700 CB 1.703 11 residues pruned to eliminate duplicates Z: 19 35.753 2.422 0.536 0.916 1.000 0.944 CB 1.600 19 residues pruned to eliminate duplicates Z: 19 35.558 2.406 0.507 0.913 1.000 0.944 CB 1.636 19 residues pruned to eliminate duplicates Z: 6 7.282 1.763 0.101 0.823 1.000 0.600 CA 1.268 6 residues pruned to eliminate duplicates Z: 12 22.063 2.150 0.687 0.888 0.909 0.909 CB 1.453 12 residues pruned to eliminate duplicates Z: 17 16.714 1.992 0.765 0.421 0.875 0.625 CB 1.475 17 residues pruned to eliminate duplicates Z: 14 24.780 2.261 0.616 0.823 0.923 0.846 CB 1.541 14 residues pruned to eliminate duplicates Z: 23 31.244 2.152 0.906 0.618 0.955 0.773 CB 1.522 23 residues pruned to eliminate duplicates Z: 19 48.764 2.427 1.050 0.913 1.000 0.833 CB 1.635 19 residues pruned to eliminate duplicates Z: 13 17.167 2.198 0.270 0.836 0.917 0.833 CB 1.450 13 residues pruned to eliminate duplicates Z: 15 25.227 2.091 1.049 0.816 0.929 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 19 46.750 2.429 1.029 0.904 1.000 0.833 CB 1.593 19 residues pruned to eliminate duplicates Z: 7 13.050 2.073 0.963 0.670 1.000 0.833 CB 1.119 Z: 13 40.716 2.411 0.937 0.869 1.000 0.833 CB 1.839 13 residues pruned to eliminate duplicates Z: 13 22.525 2.179 0.456 0.880 1.000 0.833 CB 1.486 13 residues pruned to eliminate duplicates Z: 18 58.110 2.482 1.090 0.954 1.000 0.824 CB 1.869 18 residues pruned to eliminate duplicates Z: 15 34.735 2.086 0.841 0.882 1.000 0.857 CA 1.749 14 residues pruned to eliminate duplicates Z: 18 33.737 2.440 0.316 0.943 1.000 0.941 CB 1.766 18 residues pruned to eliminate duplicates Z: 14 25.447 2.018 0.752 0.805 1.000 0.923 CA 1.530 14 residues pruned to eliminate duplicates Z: 51 43.284 2.226 0.772 0.601 0.920 0.540 CB 1.532 51 residues pruned to eliminate duplicates Z: 14 15.690 1.949 0.531 0.827 0.923 0.462 CB 1.191 14 residues pruned to eliminate duplicates Z: 14 23.505 2.304 0.655 0.848 0.846 0.846 CB 1.498 14 residues pruned to eliminate duplicates Z: 29 21.028 2.122 0.593 0.588 0.821 0.393 CB 1.316 29 residues pruned to eliminate duplicates Z: 19 49.301 2.385 1.108 0.898 0.944 0.611 CB 1.750 19 residues pruned to eliminate duplicates Z: 13 29.200 2.220 0.626 0.935 0.917 0.833 CB 1.775 13 residues pruned to eliminate duplicates Z: 30 33.993 2.307 0.825 0.550 0.931 0.655 CB 1.533 30 residues pruned to eliminate duplicates Z: 20 33.456 2.308 0.457 0.899 1.000 0.842 CB 1.631 20 residues pruned to eliminate duplicates Z: 14 17.345 2.044 0.227 0.892 1.000 0.923 CB 1.379 14 residues pruned to eliminate duplicates Z: 15 16.376 2.055 0.713 0.533 0.786 0.643 CA 1.531 15 residues pruned to eliminate duplicates Z: 14 15.577 2.016 0.114 0.874 1.000 0.923 CB 1.400 14 residues pruned to eliminate duplicates Z: 39 45.350 2.358 0.933 0.664 0.868 0.605 CB 1.596 39 residues pruned to eliminate duplicates Z: 27 41.717 2.311 0.973 0.589 1.000 0.769 CB 1.647 27 residues pruned to eliminate duplicates Z: 18 34.221 2.446 0.468 0.948 1.000 0.941 CB 1.596 18 residues pruned to eliminate duplicates Z: 14 26.105 2.095 0.753 0.862 1.000 0.769 CB 1.447 15 residues pruned to eliminate duplicates Z: 12 12.659 2.053 0.311 0.820 0.818 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 26 29.719 2.206 0.656 0.512 0.960 0.760 CB 1.674 25 residues pruned to eliminate duplicates Z: 57 45.956 2.272 0.921 0.601 0.893 0.607 CB 1.432 57 residues pruned to eliminate duplicates Z: 13 20.980 2.086 0.236 0.863 1.000 1.000 CA 1.723 13 residues pruned to eliminate duplicates Z: 30 22.195 2.113 0.686 0.574 0.897 0.517 CB 1.201 30 residues pruned to eliminate duplicates Z: 97 51.736 2.215 0.621 0.585 0.917 0.646 CB 1.479 97 residues pruned to eliminate duplicates Z: 18 54.664 2.514 1.184 0.951 0.941 0.647 CB 1.768 18 residues pruned to eliminate duplicates Z: 14 14.287 1.993 0.137 0.782 1.000 0.385 CB 1.364 14 residues pruned to eliminate duplicates Z: 14 27.781 2.021 0.623 0.881 1.000 0.846 CB 1.702 15 residues pruned to eliminate duplicates Z: 19 22.225 1.912 0.893 0.607 0.889 0.722 CB 1.470 19 residues pruned to eliminate duplicates Z: 28 41.180 2.388 0.838 0.588 0.963 0.778 CB 1.723 28 residues pruned to eliminate duplicates Z: 58 47.501 2.258 0.778 0.589 0.912 0.649 CB 1.577 58 residues pruned to eliminate duplicates Z: 14 35.284 2.271 0.821 0.868 1.000 0.923 CB 1.729 14 residues pruned to eliminate duplicates Z: 6 10.487 1.732 0.393 0.813 1.000 0.600 CA 1.480 6 residues pruned to eliminate duplicates Z: 7 5.954 1.509 0.376 0.780 1.000 0.667 CB 0.914 7 residues pruned to eliminate duplicates Z: 12 29.341 2.298 0.657 0.880 0.909 0.636 CB 1.852 12 residues pruned to eliminate duplicates Z: 8 16.997 2.232 0.676 0.372 1.000 0.857 CA 1.970 9 residues pruned to eliminate duplicates Z: 14 37.233 2.302 0.771 0.892 1.000 1.000 CB 1.820 14 residues pruned to eliminate duplicates Z: 61 56.717 2.276 0.955 0.628 0.900 0.633 CB 1.620 61 residues pruned to eliminate duplicates Z: 28 25.851 2.074 0.998 0.509 0.926 0.593 CB 1.285 28 residues pruned to eliminate duplicates Z: 18 60.797 2.477 1.306 0.957 1.000 0.588 CB 1.771 18 residues pruned to eliminate duplicates Z: 17 55.608 2.515 1.007 0.949 1.000 0.812 CB 1.901 17 residues pruned to eliminate duplicates Z: 11 11.689 1.864 0.082 0.827 1.000 0.600 CB 1.381 11 residues pruned to eliminate duplicates Z: 66 49.588 2.226 0.872 0.604 0.877 0.662 CB 1.525 66 residues pruned to eliminate duplicates Z: 13 38.193 2.394 0.776 0.892 1.000 0.833 CB 1.862 13 residues pruned to eliminate duplicates Z: 13 22.812 2.138 0.321 0.832 1.000 0.667 CA 1.751 13 residues pruned to eliminate duplicates Z: 13 36.857 2.332 1.205 0.936 1.000 1.000 CB 1.441 13 residues pruned to eliminate duplicates Z: 56 55.049 2.277 0.918 0.634 0.982 0.636 CB 1.526 56 residues pruned to eliminate duplicates Z: 13 29.665 2.282 0.871 0.867 1.000 0.833 CB 1.468 13 residues pruned to eliminate duplicates Z: 60 53.513 2.283 0.838 0.577 0.932 0.695 CB 1.654 60 residues pruned to eliminate duplicates Z: 12 16.693 2.074 0.448 0.785 0.909 0.727 CB 1.434 12 residues pruned to eliminate duplicates Z: 16 18.365 2.191 0.695 0.439 0.867 0.533 CB 1.569 16 residues pruned to eliminate duplicates Z: 18 61.375 2.491 1.263 0.962 1.000 0.765 CB 1.806 18 residues pruned to eliminate duplicates Z: 18 54.837 2.515 1.096 0.955 1.000 0.941 CB 1.734 18 residues pruned to eliminate duplicates Z: 12 27.750 2.184 0.742 0.909 1.000 0.818 CA 1.561 12 residues pruned to eliminate duplicates Z: 13 19.088 2.080 0.489 0.831 1.000 0.500 CB 1.336 13 residues pruned to eliminate duplicates Z: 7 8.362 1.626 0.444 0.817 0.833 0.833 C 1.325 7 residues pruned to eliminate duplicates Z: 22 23.949 2.162 0.708 0.643 0.810 0.524 CB 1.530 22 residues pruned to eliminate duplicates Z: 24 30.318 2.181 1.000 0.624 0.957 0.696 CB 1.348 24 residues pruned to eliminate duplicates Z: 42 25.658 2.057 0.567 0.451 0.902 0.512 CB 1.449 42 residues pruned to eliminate duplicates Z: 63 55.247 2.316 0.780 0.623 0.919 0.710 CB 1.649 63 residues pruned to eliminate duplicates Z: 19 32.779 2.381 0.286 0.914 1.000 0.889 CB 1.785 19 residues pruned to eliminate duplicates Z: 13 15.445 1.959 0.466 0.814 0.917 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 11 14.223 2.077 0.193 0.835 1.000 0.800 CB 1.359 11 residues pruned to eliminate duplicates Z: 24 31.143 2.201 0.609 0.567 0.957 0.565 CA 1.797 24 residues pruned to eliminate duplicates Z: 24 44.809 2.366 0.915 0.651 0.957 0.870 CB 1.873 24 residues pruned to eliminate duplicates Z: 6 5.870 1.868 0.778 0.690 0.800 0.800 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 5.082 1.477 0.665 0.668 0.667 0.333 O 1.084 7 residues pruned to eliminate duplicates Z: 18 55.988 2.522 1.265 0.950 0.941 0.588 CB 1.742 18 residues pruned to eliminate duplicates Z: 37 45.444 2.314 1.154 0.661 0.889 0.611 CB 1.473 37 residues pruned to eliminate duplicates Z: 14 17.446 2.029 0.502 0.804 0.923 0.615 CB 1.319 14 residues pruned to eliminate duplicates Z: 6 4.879 1.502 -0.093 0.745 1.000 0.800 N 1.286 Z: 18 26.665 2.290 0.911 0.650 0.824 0.647 CB 1.560 18 residues pruned to eliminate duplicates Z: 50 28.198 2.080 0.602 0.502 0.878 0.571 CB 1.374 50 residues pruned to eliminate duplicates Z: 19 37.706 2.351 0.751 0.868 0.944 0.833 CB 1.671 19 residues pruned to eliminate duplicates Z: 12 12.884 2.035 0.312 0.824 0.818 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 17 42.652 2.467 0.776 0.943 0.938 0.875 CB 1.799 17 residues pruned to eliminate duplicates Z: 24 23.388 2.034 0.589 0.523 0.913 0.478 CB 1.615 24 residues pruned to eliminate duplicates Z: 14 15.631 2.021 0.208 0.791 1.000 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 10 12.775 2.122 0.221 0.860 0.889 0.556 CB 1.360 10 residues pruned to eliminate duplicates Z: 6 6.938 1.466 0.837 0.515 1.000 1.000 CB 1.136 6 residues pruned to eliminate duplicates Z: 38 49.889 2.372 1.007 0.635 0.919 0.568 CB 1.652 38 residues pruned to eliminate duplicates Z: 13 27.925 2.112 0.566 0.893 1.000 0.667 CA 1.749 13 residues pruned to eliminate duplicates Z: 41 46.917 2.281 0.880 0.640 0.975 0.700 CB 1.556 41 residues pruned to eliminate duplicates Z: 10 6.669 1.958 0.543 0.302 1.000 0.556 CB 0.918 9 residues pruned to eliminate duplicates Z: 16 23.078 2.346 0.530 0.701 0.933 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 52 45.712 2.263 1.007 0.645 0.863 0.529 CB 1.427 52 residues pruned to eliminate duplicates Z: 59 50.096 2.302 0.824 0.642 0.897 0.638 CB 1.529 59 residues pruned to eliminate duplicates Z: 12 16.099 2.058 0.371 0.838 1.000 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 13 19.452 2.151 0.325 0.803 1.000 0.583 CB 1.512 13 residues pruned to eliminate duplicates Z: 13 32.954 2.337 1.098 0.904 1.000 0.750 CB 1.382 13 residues pruned to eliminate duplicates Z: 17 18.012 2.014 0.808 0.475 0.812 0.625 CB 1.561 17 residues pruned to eliminate duplicates Z: 13 31.893 2.260 1.047 0.919 1.000 0.917 CB 1.403 13 residues pruned to eliminate duplicates Z: 40 47.928 2.257 0.993 0.627 0.974 0.821 CB 1.553 40 residues pruned to eliminate duplicates Z: 78 57.956 2.277 0.909 0.571 0.909 0.623 CB 1.561 74 residues pruned to eliminate duplicates Z: 12 9.675 2.121 0.084 0.584 0.818 0.818 CB 1.430 12 residues pruned to eliminate duplicates Z: 19 32.634 2.348 0.711 0.859 0.944 0.778 CB 1.491 19 residues pruned to eliminate duplicates Z: 6 6.027 1.431 0.631 0.734 1.000 0.600 C 0.936 6 residues pruned to eliminate duplicates Z: 6 4.588 1.634 0.145 0.476 1.000 0.200 CB 1.124 6 residues pruned to eliminate duplicates Z: 15 23.885 2.229 0.360 0.726 1.000 0.857 CB 1.718 15 residues pruned to eliminate duplicates Z: 12 11.966 2.179 0.354 0.461 0.909 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 66 41.364 2.277 0.581 0.601 0.862 0.631 CB 1.502 66 residues pruned to eliminate duplicates Z: 18 43.664 2.367 0.941 0.877 0.941 0.824 CB 1.778 18 residues pruned to eliminate duplicates Z: 13 19.632 2.315 0.760 0.513 0.917 0.417 CB 1.498 13 residues pruned to eliminate duplicates Z: 55 44.298 2.185 0.817 0.612 0.907 0.667 CB 1.506 55 residues pruned to eliminate duplicates Z: 12 21.346 2.183 0.426 0.860 1.000 0.545 CB 1.520 12 residues pruned to eliminate duplicates Z: 44 45.033 2.285 0.910 0.550 0.884 0.605 CB 1.696 44 residues pruned to eliminate duplicates Z: 17 21.667 2.223 0.518 0.647 0.938 0.750 CB 1.493 17 residues pruned to eliminate duplicates Z: 44 53.071 2.382 0.882 0.620 0.930 0.744 CB 1.733 44 residues pruned to eliminate duplicates Z: 18 16.514 2.067 0.587 0.417 0.882 0.647 CB 1.509 18 residues pruned to eliminate duplicates Z: 16 24.217 2.123 0.779 0.639 0.933 0.667 CB 1.557 16 residues pruned to eliminate duplicates Z: 15 21.945 2.078 0.842 0.789 0.929 0.714 CB 1.280 15 residues pruned to eliminate duplicates Z: 15 27.111 2.244 0.501 0.715 1.000 0.857 CB 1.770 15 residues pruned to eliminate duplicates Z: 19 18.593 2.021 0.564 0.626 0.889 0.722 CB 1.385 19 residues pruned to eliminate duplicates Z: 18 13.669 1.964 0.582 0.426 0.824 0.529 CB 1.400 18 residues pruned to eliminate duplicates Z: 13 18.729 2.060 0.214 0.859 1.000 0.833 CB 1.590 13 residues pruned to eliminate duplicates Z: 16 29.543 2.192 1.057 0.787 0.933 0.733 CB 1.408 16 residues pruned to eliminate duplicates Z: 13 30.145 2.297 0.748 0.880 1.000 0.750 CB 1.570 13 residues pruned to eliminate duplicates Z: 12 12.153 1.774 0.254 0.837 0.909 0.364 CB 1.355 12 residues pruned to eliminate duplicates Z: 11 9.435 1.770 0.634 0.569 0.700 0.600 CB 1.378 11 residues pruned to eliminate duplicates Z: 12 26.067 2.201 0.981 0.821 0.909 0.818 CB 1.501 12 residues pruned to eliminate duplicates Z: 49 36.365 2.144 0.952 0.568 0.812 0.562 CB 1.445 66 residues pruned to eliminate duplicates Z: 51 56.447 2.299 0.936 0.579 0.960 0.660 CB 1.732 51 residues pruned to eliminate duplicates Z: 17 18.457 2.070 0.580 0.520 0.938 0.750 CB 1.476 Z: 18 15.591 2.000 0.436 0.515 0.882 0.706 CB 1.471 18 residues pruned to eliminate duplicates Z: 10 4.473 1.530 0.590 0.238 0.667 0.333 N 1.245 Z: 12 27.222 2.149 0.890 0.923 0.909 0.818 CA 1.562 12 residues pruned to eliminate duplicates Z: 11 19.572 2.109 1.035 0.858 0.800 0.600 CB 1.327 11 residues pruned to eliminate duplicates Z: 6 2.680 1.796 0.042 0.313 1.000 0.400 CB 0.788 6 residues pruned to eliminate duplicates Z: 49 36.328 2.225 0.925 0.529 0.875 0.542 CB 1.360 49 residues pruned to eliminate duplicates Z: 37 38.130 2.133 0.884 0.682 0.944 0.750 CB 1.417 37 residues pruned to eliminate duplicates Z: 53 47.867 2.211 0.842 0.559 0.923 0.712 CB 1.667 53 residues pruned to eliminate duplicates Z: 12 12.232 1.829 0.793 0.520 0.909 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 71 49.706 2.264 0.810 0.599 0.857 0.657 CB 1.538 71 residues pruned to eliminate duplicates Z: 29 23.119 2.236 0.457 0.592 0.929 0.643 CB 1.323 29 residues pruned to eliminate duplicates Z: 6 7.443 1.811 -0.045 0.847 1.000 1.000 CA 1.430 6 residues pruned to eliminate duplicates Z: 14 29.105 2.194 1.177 0.908 1.000 0.846 CB 1.200 14 residues pruned to eliminate duplicates Z: 7 3.148 1.485 0.135 0.351 0.833 0.667 CB 1.075 Z: 19 18.484 2.181 0.627 0.574 0.889 0.722 CB 1.286 19 residues pruned to eliminate duplicates Z: 44 26.308 2.073 0.507 0.459 0.953 0.651 CB 1.405 28 residues pruned to eliminate duplicates Z: 33 51.315 2.341 0.969 0.728 0.906 0.688 CB 1.768 33 residues pruned to eliminate duplicates Z: 34 48.364 2.324 1.107 0.732 0.939 0.758 CB 1.486 34 residues pruned to eliminate duplicates Z: 21 44.167 2.436 1.127 0.710 0.900 0.550 CB 1.750 21 residues pruned to eliminate duplicates Z: 18 39.160 2.471 0.497 0.938 1.000 1.000 CB 1.785 18 residues pruned to eliminate duplicates Z: 22 27.714 2.248 0.619 0.566 0.905 0.619 CB 1.722 22 residues pruned to eliminate duplicates Z: 19 42.947 2.484 1.037 0.730 0.944 0.722 CB 1.721 19 residues pruned to eliminate duplicates Z: 12 21.022 2.208 0.605 0.576 1.000 0.909 CB 1.662 12 residues pruned to eliminate duplicates Z: 32 41.725 2.284 0.852 0.577 0.968 0.774 CB 1.700 32 residues pruned to eliminate duplicates Z: 33 41.734 2.323 0.769 0.596 0.969 0.812 CB 1.690 33 residues pruned to eliminate duplicates Z: 28 35.897 2.364 0.883 0.524 0.889 0.556 CB 1.705 28 residues pruned to eliminate duplicates Z: 12 26.740 2.152 0.675 0.931 1.000 0.909 CA 1.563 12 residues pruned to eliminate duplicates Z: 9 3.137 1.663 0.144 0.285 0.750 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 38 31.359 2.218 0.546 0.562 0.919 0.676 CB 1.541 38 residues pruned to eliminate duplicates Z: 46 46.781 2.362 0.909 0.686 0.844 0.689 CB 1.544 46 residues pruned to eliminate duplicates Z: 13 25.082 2.069 0.627 0.865 1.000 0.417 CB 1.576 13 residues pruned to eliminate duplicates Z: 28 44.115 2.351 1.031 0.606 0.926 0.778 CB 1.736 28 residues pruned to eliminate duplicates Z: 6 8.167 1.803 0.189 0.758 1.000 0.600 CA 1.354 6 residues pruned to eliminate duplicates Z: 29 46.912 2.451 0.676 0.769 0.964 0.857 CB 1.763 29 residues pruned to eliminate duplicates Z: 22 28.769 2.230 0.761 0.606 0.952 0.714 CB 1.518 22 residues pruned to eliminate duplicates Z: 37 47.949 2.318 1.095 0.659 0.917 0.667 CB 1.549 37 residues pruned to eliminate duplicates Z: 12 24.188 2.168 0.615 0.831 1.000 0.818 CB 1.564 12 residues pruned to eliminate duplicates Z: 12 14.443 2.090 0.371 0.814 0.909 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 40 53.738 2.323 1.182 0.715 0.872 0.641 CB 1.603 40 residues pruned to eliminate duplicates Z: 50 51.253 2.307 0.842 0.582 0.939 0.735 CB 1.696 50 residues pruned to eliminate duplicates Z: 19 20.741 2.292 0.429 0.419 0.944 0.778 CB 1.720 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 21.792 2.140 0.531 0.668 0.933 0.733 CB 1.575 16 residues pruned to eliminate duplicates Z: 14 24.958 2.249 0.375 0.729 1.000 0.846 CA 1.822 24 residues pruned to eliminate duplicates Z: 14 22.030 1.989 0.373 0.851 1.000 0.769 CA 1.657 14 residues pruned to eliminate duplicates Z: 42 49.350 2.356 0.784 0.630 0.976 0.829 CB 1.664 42 residues pruned to eliminate duplicates Z: 62 58.153 2.364 0.836 0.616 0.918 0.689 CB 1.675 60 residues pruned to eliminate duplicates Z: 13 25.294 2.085 0.657 0.877 0.917 0.833 CB 1.675 13 residues pruned to eliminate duplicates Z: 41 51.269 2.359 0.834 0.635 0.975 0.650 CB 1.693 41 residues pruned to eliminate duplicates Z: 118 66.536 2.271 0.783 0.595 0.897 0.692 CB 1.546 118 residues pruned to eliminate duplicates Z: 14 29.792 1.996 0.889 0.886 1.000 0.769 C 1.581 15 residues pruned to eliminate duplicates Z: 14 27.668 2.073 0.809 0.800 0.923 0.692 CB 1.705 14 residues pruned to eliminate duplicates Z: 15 28.797 1.914 0.832 0.869 1.000 0.643 CB 1.603 14 residues pruned to eliminate duplicates Z: 14 32.386 2.034 0.804 0.870 1.000 0.923 CB 1.787 15 residues pruned to eliminate duplicates Z: 15 28.901 2.097 0.743 0.757 1.000 0.429 CA 1.681 15 residues pruned to eliminate duplicates Z: 36 50.035 2.386 0.728 0.673 1.000 0.714 CB 1.748 36 residues pruned to eliminate duplicates Z: 60 59.977 2.301 0.934 0.601 0.949 0.593 CB 1.679 60 residues pruned to eliminate duplicates Z: 60 57.440 2.289 0.876 0.594 0.949 0.610 CB 1.677 60 residues pruned to eliminate duplicates Z: 27 46.968 2.429 0.995 0.621 0.962 0.808 CB 1.764 27 residues pruned to eliminate duplicates Z: 60 59.469 2.366 0.840 0.619 0.949 0.712 CB 1.674 60 residues pruned to eliminate duplicates Z: 24 42.553 2.437 0.899 0.616 0.957 0.783 CB 1.796 24 residues pruned to eliminate duplicates Z: 41 52.494 2.399 0.881 0.633 0.950 0.700 CB 1.708 41 residues pruned to eliminate duplicates Z: 27 42.462 2.395 0.960 0.599 0.962 0.808 CB 1.678 27 residues pruned to eliminate duplicates Z: 45 43.281 2.299 0.737 0.595 0.909 0.727 CB 1.642 45 residues pruned to eliminate duplicates Z: 61 56.939 2.343 0.859 0.626 0.917 0.550 CB 1.636 61 residues pruned to eliminate duplicates Z: 39 43.967 2.315 0.739 0.607 0.947 0.737 CB 1.690 39 residues pruned to eliminate duplicates Z: 37 44.294 2.309 0.808 0.579 0.917 0.583 CB 1.787 37 residues pruned to eliminate duplicates Z: 98 61.906 2.284 0.769 0.619 0.907 0.649 CB 1.532 98 residues pruned to eliminate duplicates Z: 59 56.060 2.294 0.893 0.597 0.931 0.672 CB 1.660 59 residues pruned to eliminate duplicates Z: 28 37.558 2.386 0.956 0.566 0.889 0.741 CB 1.636 28 residues pruned to eliminate duplicates Z: 40 53.963 2.355 0.919 0.646 0.974 0.718 CB 1.712 40 residues pruned to eliminate duplicates Z: 39 47.195 2.279 0.844 0.598 0.974 0.658 CB 1.704 39 residues pruned to eliminate duplicates Z: 30 39.278 2.312 0.864 0.555 0.966 0.759 CB 1.662 30 residues pruned to eliminate duplicates Z: 51 48.597 2.303 0.844 0.560 0.960 0.660 CB 1.590 51 residues pruned to eliminate duplicates Z: 43 46.868 2.302 0.815 0.597 0.929 0.714 CB 1.699 43 residues pruned to eliminate duplicates Z: 28 40.461 2.388 0.947 0.581 0.926 0.741 CB 1.673 28 residues pruned to eliminate duplicates Z: 61 60.358 2.343 0.985 0.614 0.917 0.667 CB 1.640 61 residues pruned to eliminate duplicates Z: 46 52.695 2.346 0.923 0.588 0.956 0.578 CB 1.675 46 residues pruned to eliminate duplicates Z: 60 56.899 2.274 0.873 0.615 0.949 0.644 CB 1.643 60 residues pruned to eliminate duplicates Z: 58 54.548 2.311 0.882 0.637 0.895 0.614 CB 1.633 58 residues pruned to eliminate duplicates Z: 29 40.241 2.295 0.869 0.515 1.000 0.571 CB 1.746 29 residues pruned to eliminate duplicates Z: 29 30.387 2.073 0.993 0.562 0.929 0.536 CB 1.410 29 residues pruned to eliminate duplicates Z: 25 29.731 2.207 0.919 0.588 0.917 0.542 CB 1.437 25 residues pruned to eliminate duplicates Z: 10 15.322 2.137 0.958 0.349 0.889 0.556 CB 1.617 10 residues pruned to eliminate duplicates Z: 47 52.598 2.364 0.910 0.602 0.913 0.652 CB 1.707 47 residues pruned to eliminate duplicates Z: 25 29.443 2.286 0.816 0.591 0.917 0.625 CB 1.448 25 residues pruned to eliminate duplicates Z: 64 48.428 2.228 0.804 0.568 0.937 0.698 CB 1.517 64 residues pruned to eliminate duplicates Z: 56 61.775 2.340 0.949 0.636 0.927 0.691 CB 1.733 56 residues pruned to eliminate duplicates Z: 19 30.093 2.290 0.777 0.671 0.944 0.722 CB 1.575 19 residues pruned to eliminate duplicates Z: 58 56.430 2.323 0.818 0.587 0.947 0.754 CB 1.719 58 residues pruned to eliminate duplicates Z: 28 31.478 2.204 1.014 0.595 0.852 0.741 CB 1.463 28 residues pruned to eliminate duplicates Z: 24 22.115 2.082 0.728 0.572 0.826 0.609 CB 1.447 24 residues pruned to eliminate duplicates Z: 48 55.862 2.371 0.980 0.620 0.936 0.766 CB 1.656 48 residues pruned to eliminate duplicates Z: 27 23.211 2.131 0.854 0.541 0.808 0.615 CB 1.370 27 residues pruned to eliminate duplicates Z: 19 30.894 2.282 0.808 0.617 0.944 0.778 CB 1.673 19 residues pruned to eliminate duplicates Z: 46 52.670 2.363 0.891 0.594 0.933 0.756 CB 1.720 46 residues pruned to eliminate duplicates Z: 59 49.184 2.292 0.769 0.595 0.897 0.707 CB 1.622 59 residues pruned to eliminate duplicates Z: 63 45.212 2.249 0.760 0.611 0.887 0.726 CB 1.472 63 residues pruned to eliminate duplicates Z: 36 41.429 2.392 0.703 0.674 0.943 0.743 CB 1.554 36 residues pruned to eliminate duplicates Z: 37 38.451 2.395 0.688 0.659 0.917 0.750 CB 1.492 37 residues pruned to eliminate duplicates Z: 43 39.165 2.336 0.801 0.572 0.881 0.690 CB 1.521 43 residues pruned to eliminate duplicates Z: 41 40.559 2.332 0.750 0.619 0.900 0.725 CB 1.560 41 residues pruned to eliminate duplicates Z: 57 40.084 2.278 0.726 0.621 0.911 0.607 CB 1.335 57 residues pruned to eliminate duplicates Z: 43 35.438 2.333 0.846 0.558 0.833 0.643 CB 1.440 43 residues pruned to eliminate duplicates Z: 37 41.785 2.308 0.823 0.649 0.917 0.694 CB 1.572 37 residues pruned to eliminate duplicates Z: 57 44.799 2.281 0.828 0.627 0.875 0.661 CB 1.455 57 residues pruned to eliminate duplicates Z: 65 50.714 2.301 0.854 0.641 0.859 0.609 CB 1.516 65 residues pruned to eliminate duplicates Z: 18 49.403 2.515 0.907 0.947 1.000 0.706 CB 1.726 18 residues pruned to eliminate duplicates Z: 38 45.139 2.346 0.978 0.627 0.919 0.622 CB 1.544 38 residues pruned to eliminate duplicates Z: 43 39.794 2.244 1.091 0.591 0.833 0.667 CB 1.440 43 residues pruned to eliminate duplicates Z: 50 50.041 2.327 0.906 0.685 0.939 0.612 CB 1.449 50 residues pruned to eliminate duplicates Z: 40 43.193 2.368 1.036 0.645 0.846 0.590 CB 1.480 40 residues pruned to eliminate duplicates Z: 40 42.870 2.328 1.019 0.636 0.846 0.641 CB 1.519 40 residues pruned to eliminate duplicates Z: 51 49.264 2.325 0.986 0.675 0.880 0.600 CB 1.459 51 residues pruned to eliminate duplicates Z: 58 47.829 2.298 0.949 0.641 0.877 0.509 CB 1.413 58 residues pruned to eliminate duplicates Z: 50 49.584 2.325 1.001 0.674 0.878 0.571 CB 1.478 50 residues pruned to eliminate duplicates Z: 50 49.812 2.285 1.026 0.665 0.898 0.531 CB 1.469 50 residues pruned to eliminate duplicates Z: 38 45.869 2.327 1.080 0.626 0.865 0.541 CB 1.601 38 residues pruned to eliminate duplicates Z: 46 44.760 2.287 1.128 0.584 0.889 0.578 CB 1.422 46 residues pruned to eliminate duplicates Z: 51 51.353 2.339 0.977 0.663 0.880 0.640 CB 1.535 51 residues pruned to eliminate duplicates Z: 56 50.746 2.302 1.041 0.629 0.873 0.618 CB 1.478 56 residues pruned to eliminate duplicates Z: 36 49.776 2.386 1.214 0.649 0.914 0.600 CB 1.516 36 residues pruned to eliminate duplicates Z: 44 43.133 2.302 1.103 0.563 0.860 0.628 CB 1.486 44 residues pruned to eliminate duplicates Z: 36 48.492 2.420 1.216 0.668 0.857 0.543 CB 1.527 36 residues pruned to eliminate duplicates Z: 51 49.756 2.298 1.047 0.661 0.880 0.420 CB 1.464 51 residues pruned to eliminate duplicates Z: 37 48.545 2.380 1.116 0.639 0.889 0.611 CB 1.588 37 residues pruned to eliminate duplicates Z: 50 46.481 2.282 0.964 0.664 0.878 0.531 CB 1.450 50 residues pruned to eliminate duplicates Z: 35 28.736 2.171 0.783 0.600 0.882 0.588 CB 1.312 35 residues pruned to eliminate duplicates Z: 58 47.296 2.263 1.008 0.624 0.895 0.561 CB 1.371 58 residues pruned to eliminate duplicates Z: 40 48.076 2.393 1.140 0.614 0.897 0.667 CB 1.504 40 residues pruned to eliminate duplicates Z: 40 48.611 2.402 1.173 0.670 0.846 0.590 CB 1.506 40 residues pruned to eliminate duplicates Z: 51 42.712 2.269 0.843 0.619 0.880 0.540 CB 1.467 51 residues pruned to eliminate duplicates Z: 50 45.913 2.267 0.850 0.632 0.898 0.571 CB 1.538 50 residues pruned to eliminate duplicates Z: 58 48.769 2.281 0.948 0.625 0.930 0.544 CB 1.390 58 residues pruned to eliminate duplicates Z: 15 14.570 1.977 0.255 0.650 0.929 0.643 CB 1.469 15 residues pruned to eliminate duplicates Z: 27 24.289 2.201 0.700 0.644 0.885 0.577 CB 1.259 27 residues pruned to eliminate duplicates Z: 37 23.940 2.139 0.549 0.496 0.861 0.500 CB 1.404 37 residues pruned to eliminate duplicates Z: 15 16.882 2.104 0.535 0.710 0.929 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 52 45.182 2.239 0.961 0.655 0.902 0.510 CB 1.384 52 residues pruned to eliminate duplicates Z: 52 45.288 2.275 0.898 0.653 0.902 0.627 CB 1.412 52 residues pruned to eliminate duplicates Z: 50 49.295 2.305 0.985 0.686 0.898 0.592 CB 1.444 50 residues pruned to eliminate duplicates Z: 12 17.038 2.142 0.368 0.765 0.909 0.636 CB 1.525 12 residues pruned to eliminate duplicates Z: 51 50.487 2.310 0.939 0.680 0.900 0.560 CB 1.502 51 residues pruned to eliminate duplicates Z: 51 48.892 2.269 1.054 0.672 0.900 0.560 CB 1.406 51 residues pruned to eliminate duplicates Z: 51 29.520 2.202 0.530 0.568 0.840 0.600 CB 1.381 51 residues pruned to eliminate duplicates Z: 28 25.809 2.185 0.673 0.539 0.889 0.630 CB 1.471 28 residues pruned to eliminate duplicates Z: 58 46.076 2.337 0.705 0.638 0.895 0.632 CB 1.505 58 residues pruned to eliminate duplicates Z: 12 11.181 2.226 0.619 0.338 0.818 0.545 CB 1.365 12 residues pruned to eliminate duplicates Z: 8 15.062 2.489 0.661 0.435 0.857 0.714 CB 1.719 8 residues pruned to eliminate duplicates Z: 8 17.496 2.495 0.714 0.415 1.000 0.429 CB 1.689 8 residues pruned to eliminate duplicates Z: 80 46.945 2.246 0.574 0.623 0.911 0.646 CB 1.460 80 residues pruned to eliminate duplicates Z: 64 49.577 2.338 0.688 0.619 0.921 0.635 CB 1.536 64 residues pruned to eliminate duplicates Z: 49 45.484 2.314 0.624 0.642 0.917 0.667 CB 1.668 49 residues pruned to eliminate duplicates Z: 124 63.141 2.235 0.669 0.619 0.902 0.634 CB 1.512 124 residues pruned to eliminate duplicates Z: 65 40.009 2.212 0.630 0.626 0.891 0.656 CB 1.384 65 residues pruned to eliminate duplicates Z: 63 41.933 2.261 0.629 0.660 0.839 0.726 CB 1.486 63 residues pruned to eliminate duplicates Z: 59 44.154 2.323 0.653 0.627 0.897 0.638 CB 1.494 59 residues pruned to eliminate duplicates Z: 67 46.133 2.311 0.675 0.629 0.894 0.636 CB 1.454 67 residues pruned to eliminate duplicates Z: 59 38.840 2.230 0.620 0.584 0.879 0.672 CB 1.481 59 residues pruned to eliminate duplicates Z: 81 46.182 2.237 0.628 0.581 0.900 0.613 CB 1.457 81 residues pruned to eliminate duplicates Z: 62 45.050 2.293 0.682 0.610 0.869 0.639 CB 1.551 62 residues pruned to eliminate duplicates Z: 63 44.553 2.227 0.656 0.594 0.919 0.645 CB 1.525 63 residues pruned to eliminate duplicates Z: 77 50.796 2.251 0.710 0.645 0.882 0.592 CB 1.500 77 residues pruned to eliminate duplicates Z: 101 54.556 2.229 0.607 0.579 0.910 0.670 CB 1.552 101 residues pruned to eliminate duplicates Z: 59 45.316 2.270 0.831 0.629 0.862 0.621 CB 1.471 59 residues pruned to eliminate duplicates Z: 65 48.764 2.274 0.896 0.602 0.859 0.547 CB 1.493 65 residues pruned to eliminate duplicates Z: 74 45.281 2.176 0.811 0.568 0.890 0.548 CB 1.414 74 residues pruned to eliminate duplicates Z: 50 46.521 2.294 0.871 0.682 0.878 0.673 CB 1.493 50 residues pruned to eliminate duplicates Z: 66 54.498 2.272 0.852 0.574 0.923 0.585 CB 1.621 66 residues pruned to eliminate duplicates Z: 62 44.418 2.197 0.755 0.607 0.885 0.639 CB 1.504 62 residues pruned to eliminate duplicates Z: 73 51.687 2.244 0.854 0.588 0.889 0.583 CB 1.513 73 residues pruned to eliminate duplicates Z: 131 68.236 2.262 0.773 0.553 0.923 0.631 CB 1.535 101 residues pruned to eliminate duplicates Z: 18 56.796 2.448 1.249 0.947 0.941 0.765 CB 1.836 18 residues pruned to eliminate duplicates Z: 65 47.829 2.202 0.855 0.643 0.875 0.594 CB 1.463 65 residues pruned to eliminate duplicates Z: 72 49.973 2.263 0.844 0.538 0.901 0.563 CB 1.519 72 residues pruned to eliminate duplicates Z: 36 46.779 2.356 0.993 0.686 0.886 0.600 CB 1.603 36 residues pruned to eliminate duplicates Z: 33 57.755 2.369 1.317 0.746 0.906 0.719 CB 1.647 33 residues pruned to eliminate duplicates Z: 60 47.776 2.244 0.778 0.563 0.949 0.542 CB 1.545 60 residues pruned to eliminate duplicates Z: 41 44.128 2.337 0.953 0.601 0.875 0.650 CB 1.586 41 residues pruned to eliminate duplicates Z: 33 52.116 2.389 1.200 0.707 0.844 0.625 CB 1.722 33 residues pruned to eliminate duplicates Z: 50 46.224 2.293 0.866 0.680 0.878 0.531 CB 1.490 50 residues pruned to eliminate duplicates Z: 52 42.955 2.243 0.795 0.596 0.863 0.569 CB 1.580 52 residues pruned to eliminate duplicates Z: 49 48.816 2.288 0.927 0.696 0.896 0.562 CB 1.492 49 residues pruned to eliminate duplicates Z: 36 17.367 2.089 0.494 0.439 0.771 0.486 CB 1.299 36 residues pruned to eliminate duplicates Z: 8 3.354 1.992 0.151 0.144 0.714 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 36 41.570 2.321 1.034 0.597 0.857 0.514 CB 1.582 36 residues pruned to eliminate duplicates Z: 20 11.916 2.053 0.303 0.454 0.895 0.579 CB 1.197 20 residues pruned to eliminate duplicates Z: 25 11.479 2.026 0.296 0.416 0.833 0.500 CB 1.169 25 residues pruned to eliminate duplicates Z: 24 20.442 2.132 0.386 0.596 0.913 0.652 CB 1.442 24 residues pruned to eliminate duplicates Z: 62 46.134 2.249 0.803 0.611 0.869 0.557 CB 1.509 62 residues pruned to eliminate duplicates Z: 40 18.124 2.033 0.466 0.489 0.821 0.538 CB 1.200 40 residues pruned to eliminate duplicates Z: 14 14.311 2.062 0.388 0.764 0.923 0.615 CB 1.189 14 residues pruned to eliminate duplicates Z: 25 22.927 2.117 0.527 0.522 1.000 0.500 CB 1.416 25 residues pruned to eliminate duplicates Z: 88 54.839 2.215 0.719 0.609 0.943 0.632 CB 1.478 89 residues pruned to eliminate duplicates Z: 13 19.071 2.062 0.536 0.819 1.000 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 57 32.852 2.197 0.519 0.547 0.875 0.607 CB 1.437 57 residues pruned to eliminate duplicates Z: 31 22.951 2.078 0.562 0.546 0.900 0.667 CB 1.372 31 residues pruned to eliminate duplicates Z: 65 47.370 2.235 0.833 0.640 0.891 0.562 CB 1.423 65 residues pruned to eliminate duplicates Z: 69 53.275 2.280 0.882 0.605 0.897 0.574 CB 1.520 69 residues pruned to eliminate duplicates Z: 29 23.772 2.124 0.588 0.575 0.857 0.500 CB 1.446 29 residues pruned to eliminate duplicates Z: 26 23.962 2.104 0.685 0.571 0.840 0.560 CB 1.503 26 residues pruned to eliminate duplicates Z: 17 19.812 2.094 0.866 0.448 0.812 0.625 CB 1.646 17 residues pruned to eliminate duplicates Z: 65 51.229 2.237 0.847 0.640 0.891 0.562 CB 1.527 65 residues pruned to eliminate duplicates Z: 65 49.806 2.195 0.843 0.643 0.891 0.594 CB 1.512 65 residues pruned to eliminate duplicates Z: 19 19.444 2.062 0.852 0.391 0.833 0.500 CB 1.617 19 residues pruned to eliminate duplicates Z: 54 51.282 2.254 0.921 0.679 0.906 0.604 CB 1.524 54 residues pruned to eliminate duplicates Z: 17 19.802 2.091 0.696 0.443 0.938 0.562 CB 1.578 17 residues pruned to eliminate duplicates Z: 17 20.016 2.068 0.872 0.414 0.875 0.688 CB 1.617 17 residues pruned to eliminate duplicates Z: 37 19.031 2.052 0.502 0.501 0.833 0.500 CB 1.234 17 residues pruned to eliminate duplicates Z: 9 7.629 1.871 0.488 0.466 0.875 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 65 44.771 2.203 0.834 0.603 0.844 0.594 CB 1.489 37 residues pruned to eliminate duplicates Z: 17 12.737 1.971 0.047 0.759 0.938 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 85 50.300 2.217 0.599 0.608 0.940 0.679 CB 1.485 85 residues pruned to eliminate duplicates Z: 71 38.442 2.200 0.471 0.575 0.900 0.700 CB 1.468 71 residues pruned to eliminate duplicates Z: 59 51.005 2.306 0.694 0.637 0.966 0.690 CB 1.562 59 residues pruned to eliminate duplicates Z: 42 39.623 2.274 0.587 0.611 0.951 0.707 CB 1.622 42 residues pruned to eliminate duplicates Z: 57 44.963 2.223 0.638 0.583 0.964 0.732 CB 1.580 57 residues pruned to eliminate duplicates Z: 64 48.000 2.248 0.704 0.600 0.952 0.730 CB 1.508 64 residues pruned to eliminate duplicates Z: 41 39.420 2.275 0.576 0.616 0.950 0.700 CB 1.639 41 residues pruned to eliminate duplicates Z: 60 53.266 2.289 0.791 0.632 0.949 0.712 CB 1.574 59 residues pruned to eliminate duplicates Z: 13 18.751 2.189 0.271 0.879 1.000 0.833 CB 1.411 13 residues pruned to eliminate duplicates Z: 42 39.010 2.263 0.583 0.624 0.951 0.829 CB 1.591 42 residues pruned to eliminate duplicates Z: 39 39.458 2.299 0.569 0.606 0.947 0.737 CB 1.693 39 residues pruned to eliminate duplicates Z: 58 48.921 2.287 0.738 0.602 0.947 0.632 CB 1.562 58 residues pruned to eliminate duplicates Z: 26 15.204 1.999 0.567 0.512 0.840 0.600 CB 1.141 26 residues pruned to eliminate duplicates Z: 60 47.453 2.242 0.811 0.612 0.915 0.627 CB 1.495 60 residues pruned to eliminate duplicates Z: 40 38.835 2.309 0.577 0.618 0.949 0.744 CB 1.611 40 residues pruned to eliminate duplicates Z: 59 49.576 2.288 0.697 0.618 0.948 0.690 CB 1.581 59 residues pruned to eliminate duplicates Z: 43 41.847 2.271 0.645 0.621 0.952 0.690 CB 1.618 43 residues pruned to eliminate duplicates Z: 59 51.370 2.304 0.736 0.603 0.966 0.690 CB 1.585 59 residues pruned to eliminate duplicates Z: 59 51.762 2.289 0.789 0.629 0.966 0.707 CB 1.522 59 residues pruned to eliminate duplicates Z: 60 45.939 2.174 0.806 0.575 0.949 0.644 CB 1.494 60 residues pruned to eliminate duplicates Z: 6 5.024 2.062 0.043 0.261 1.000 0.000 N 1.373 6 residues pruned to eliminate duplicates Z: 22 33.847 2.225 0.897 0.560 0.952 0.714 CB 1.733 22 residues pruned to eliminate duplicates Z: 60 51.779 2.277 0.831 0.599 0.966 0.695 CB 1.523 60 residues pruned to eliminate duplicates Z: 37 48.880 2.335 0.851 0.654 0.972 0.778 CB 1.680 37 residues pruned to eliminate duplicates Z: 36 50.523 2.338 0.836 0.668 1.000 0.743 CB 1.703 36 residues pruned to eliminate duplicates Z: 22 36.374 2.244 0.878 0.621 0.952 0.762 CB 1.764 22 residues pruned to eliminate duplicates Z: 42 49.028 2.280 1.048 0.570 0.951 0.610 CB 1.612 42 residues pruned to eliminate duplicates Z: 60 53.836 2.293 0.883 0.617 0.932 0.712 CB 1.559 60 residues pruned to eliminate duplicates Z: 75 56.674 2.248 0.801 0.595 0.959 0.649 CB 1.549 75 residues pruned to eliminate duplicates Z: 38 42.635 2.283 0.787 0.645 0.946 0.757 CB 1.586 38 residues pruned to eliminate duplicates Z: 43 40.692 2.222 0.896 0.579 0.929 0.738 CB 1.488 43 residues pruned to eliminate duplicates Z: 37 50.867 2.323 0.899 0.654 0.972 0.833 CB 1.712 37 residues pruned to eliminate duplicates Z: 57 47.910 2.264 0.836 0.602 0.911 0.714 CB 1.535 57 residues pruned to eliminate duplicates Z: 45 45.169 2.297 0.773 0.605 0.932 0.659 CB 1.623 45 residues pruned to eliminate duplicates Z: 59 59.400 2.317 0.887 0.645 0.983 0.655 CB 1.585 59 residues pruned to eliminate duplicates Z: 59 55.721 2.295 0.883 0.626 0.966 0.724 CB 1.557 59 residues pruned to eliminate duplicates Z: 42 43.299 2.251 0.977 0.590 0.902 0.634 CB 1.545 42 residues pruned to eliminate duplicates Z: 21 34.249 2.301 0.999 0.694 1.000 0.650 CB 1.394 21 residues pruned to eliminate duplicates Z: 43 44.848 2.255 0.972 0.629 0.929 0.595 CB 1.485 43 residues pruned to eliminate duplicates Z: 24 27.635 2.184 0.838 0.627 1.000 0.652 CB 1.273 24 residues pruned to eliminate duplicates Z: 23 28.591 2.229 0.804 0.634 1.000 0.591 CB 1.336 23 residues pruned to eliminate duplicates Z: 23 33.853 2.250 1.060 0.637 0.955 0.545 CB 1.436 23 residues pruned to eliminate duplicates Z: 58 54.316 2.234 0.937 0.610 0.982 0.702 CB 1.524 58 residues pruned to eliminate duplicates Z: 23 27.606 2.156 1.057 0.631 0.909 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 57 46.874 2.242 0.737 0.606 0.946 0.607 CB 1.536 57 residues pruned to eliminate duplicates Z: 24 28.873 2.183 1.019 0.565 0.957 0.609 CB 1.341 24 residues pruned to eliminate duplicates Z: 23 33.614 2.237 0.976 0.657 1.000 0.727 CB 1.401 23 residues pruned to eliminate duplicates Z: 24 28.440 2.171 0.940 0.615 0.913 0.609 CB 1.383 24 residues pruned to eliminate duplicates Z: 25 29.609 2.179 0.956 0.612 0.958 0.625 CB 1.331 25 residues pruned to eliminate duplicates Z: 31 30.661 2.081 0.909 0.587 0.933 0.600 CB 1.389 30 residues pruned to eliminate duplicates Z: 14 27.681 2.276 1.147 0.840 0.923 0.923 CB 1.270 14 residues pruned to eliminate duplicates Z: 58 55.131 2.307 0.862 0.633 0.965 0.719 CB 1.555 58 residues pruned to eliminate duplicates Z: 62 50.714 2.206 0.950 0.602 0.951 0.672 CB 1.440 62 residues pruned to eliminate duplicates Z: 18 24.084 2.202 0.780 0.636 0.941 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 18 19.150 2.010 0.806 0.442 0.882 0.529 CB 1.539 18 residues pruned to eliminate duplicates Z: 18 19.306 2.041 0.685 0.476 0.882 0.706 CB 1.580 18 residues pruned to eliminate duplicates Z: 20 16.673 1.961 0.605 0.414 0.842 0.526 CB 1.579 19 residues pruned to eliminate duplicates Z: 6 7.272 1.905 0.789 0.291 0.800 0.400 CA 1.508 6 residues pruned to eliminate duplicates Z: 61 45.583 2.240 0.871 0.592 0.833 0.567 CB 1.543 61 residues pruned to eliminate duplicates Z: 17 18.326 2.098 0.764 0.448 0.812 0.688 CB 1.607 17 residues pruned to eliminate duplicates Z: 17 20.162 2.110 0.751 0.479 0.875 0.625 CB 1.592 17 residues pruned to eliminate duplicates Z: 17 21.334 2.128 0.669 0.444 0.938 0.562 CB 1.697 18 residues pruned to eliminate duplicates Z: 7 6.315 1.565 0.903 0.626 1.000 0.500 CB 0.769 7 residues pruned to eliminate duplicates Z: 18 14.898 2.044 0.656 0.383 0.824 0.588 CB 1.468 18 residues pruned to eliminate duplicates Z: 63 46.354 2.244 0.884 0.594 0.871 0.452 CB 1.461 63 residues pruned to eliminate duplicates 258 residues left after pruning, divided into chains as follows: A: 8 B: 89 C: 41 D: 120 CC for partial structure against native data = 41.37 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.427, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1660 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 45.945 2.465 0.718 0.930 1.000 0.882 CB 1.841 B: 19 34.687 2.371 0.572 0.908 1.000 0.944 CB 1.558 C: 18 39.919 2.487 0.623 0.945 1.000 0.941 CB 1.660 19 residues pruned to eliminate duplicates D: 14 35.761 2.292 0.765 0.868 1.000 0.923 CB 1.793 E: 20 36.951 2.361 0.640 0.897 0.895 0.737 CB 1.752 20 residues pruned to eliminate duplicates F: 44 45.751 2.334 0.714 0.613 0.907 0.721 CB 1.729 G: 59 46.784 2.220 0.713 0.593 0.966 0.655 CB 1.532 H: 19 40.465 2.373 0.836 0.903 1.000 0.778 CB 1.560 18 residues pruned to eliminate duplicates I: 30 33.904 2.213 0.818 0.530 0.966 0.690 CB 1.574 27 residues pruned to eliminate duplicates J: 19 42.378 2.373 0.868 0.935 0.944 0.889 CB 1.663 19 residues pruned to eliminate duplicates K: 12 39.772 2.385 0.915 0.921 1.000 0.909 CB 1.848 12 residues pruned to eliminate duplicates L: 36 46.433 2.319 0.793 0.677 1.000 0.800 CB 1.603 36 residues pruned to eliminate duplicates M: 25 23.472 2.117 0.560 0.629 0.875 0.708 CB 1.469 N: 19 42.748 2.382 0.923 0.908 1.000 0.889 CB 1.563 19 residues pruned to eliminate duplicates O: 73 42.421 2.228 0.629 0.590 0.861 0.653 CB 1.468 43 residues pruned to eliminate duplicates P: 19 42.302 2.324 0.927 0.942 1.000 0.889 CB 1.544 19 residues pruned to eliminate duplicates Q: 13 23.188 2.243 0.556 0.824 0.833 0.750 CB 1.738 13 residues pruned to eliminate duplicates R: 19 41.956 2.436 0.708 0.919 0.944 0.833 CB 1.773 19 residues pruned to eliminate duplicates S: 13 24.339 2.211 0.639 0.831 0.833 0.750 CB 1.748 13 residues pruned to eliminate duplicates T: 50 49.911 2.307 0.912 0.570 0.918 0.694 CB 1.645 51 residues pruned to eliminate duplicates U: 13 23.654 2.205 0.634 0.871 1.000 0.833 CB 1.382 13 residues pruned to eliminate duplicates V: 18 19.465 2.055 0.651 0.449 0.882 0.765 CB 1.661 W: 14 33.705 2.235 0.712 0.874 1.000 0.769 CB 1.778 14 residues pruned to eliminate duplicates X: 14 36.834 2.200 0.839 0.879 1.000 0.923 CB 1.831 14 residues pruned to eliminate duplicates Y: 8 21.321 2.389 0.664 0.649 1.000 0.857 CA 1.763 8 residues pruned to eliminate duplicates Z: 13 33.223 2.194 0.808 0.899 0.917 0.667 CA 1.886 13 residues pruned to eliminate duplicates Z: 19 38.072 2.466 0.485 0.916 0.944 0.833 CA 1.833 19 residues pruned to eliminate duplicates Z: 7 16.032 2.304 0.537 0.669 1.000 0.667 CB 1.581 7 residues pruned to eliminate duplicates Z: 19 34.850 2.382 0.555 0.905 1.000 0.889 CB 1.578 19 residues pruned to eliminate duplicates Z: 12 28.418 2.344 0.551 0.930 0.909 0.909 CB 1.813 12 residues pruned to eliminate duplicates Z: 12 27.119 2.215 0.461 0.854 1.000 0.636 CB 1.866 13 residues pruned to eliminate duplicates Z: 27 27.217 2.136 0.606 0.602 0.885 0.577 CB 1.596 17 residues pruned to eliminate duplicates Z: 19 38.057 2.372 0.755 0.906 1.000 0.944 CB 1.532 19 residues pruned to eliminate duplicates Z: 13 24.801 2.080 0.473 0.885 1.000 0.750 CB 1.688 13 residues pruned to eliminate duplicates Z: 18 35.666 2.397 0.565 0.945 1.000 0.882 CB 1.595 18 residues pruned to eliminate duplicates Z: 19 40.417 2.375 0.833 0.897 0.944 0.833 CB 1.659 19 residues pruned to eliminate duplicates Z: 6 11.853 2.053 0.693 0.598 0.800 0.800 CB 1.735 6 residues pruned to eliminate duplicates Z: 12 22.158 2.284 0.514 0.796 0.909 0.636 CB 1.640 12 residues pruned to eliminate duplicates Z: 12 29.933 2.333 0.943 0.882 1.000 0.818 CB 1.441 12 residues pruned to eliminate duplicates Z: 12 31.437 2.249 0.710 0.883 1.000 0.727 CB 1.781 12 residues pruned to eliminate duplicates Z: 39 20.381 2.024 0.533 0.496 0.763 0.500 CB 1.402 39 residues pruned to eliminate duplicates Z: 6 12.737 1.926 0.806 0.469 1.000 0.600 C 1.690 6 residues pruned to eliminate duplicates Z: 7 18.342 2.255 0.858 0.543 1.000 0.833 CB 1.713 7 residues pruned to eliminate duplicates Z: 17 18.669 2.049 0.621 0.489 0.875 0.500 CB 1.624 17 residues pruned to eliminate duplicates Z: 19 32.855 2.333 0.551 0.906 1.000 0.944 CB 1.523 19 residues pruned to eliminate duplicates Z: 19 48.310 2.470 0.800 0.926 1.000 0.722 CB 1.796 19 residues pruned to eliminate duplicates Z: 18 44.571 2.492 0.773 0.947 1.000 0.941 CB 1.691 19 residues pruned to eliminate duplicates Z: 19 36.118 2.376 0.768 0.882 0.889 0.889 CB 1.649 19 residues pruned to eliminate duplicates Z: 12 16.618 2.142 0.153 0.925 0.909 0.909 CA 1.566 12 residues pruned to eliminate duplicates Z: 20 40.556 2.347 0.967 0.891 0.895 0.684 CB 1.619 20 residues pruned to eliminate duplicates Z: 13 21.425 2.074 0.497 0.868 0.917 0.917 CB 1.588 13 residues pruned to eliminate duplicates Z: 11 18.564 2.232 0.174 0.901 1.000 1.000 CB 1.599 11 residues pruned to eliminate duplicates Z: 18 51.255 2.505 0.820 0.944 1.000 0.882 CB 1.888 32 residues pruned to eliminate duplicates Z: 13 25.985 2.196 0.767 0.836 0.833 0.583 CB 1.736 13 residues pruned to eliminate duplicates Z: 17 20.901 2.136 0.617 0.444 0.938 0.688 CB 1.709 17 residues pruned to eliminate duplicates Z: 20 38.921 2.316 0.880 0.890 0.947 0.737 CB 1.557 20 residues pruned to eliminate duplicates Z: 13 29.912 2.166 0.663 0.906 1.000 0.750 CB 1.704 13 residues pruned to eliminate duplicates Z: 18 39.960 2.462 0.641 0.947 1.000 0.882 CB 1.658 18 residues pruned to eliminate duplicates Z: 11 15.206 2.002 0.259 0.862 0.900 0.800 CA 1.556 10 residues pruned to eliminate duplicates Z: 19 39.176 2.320 0.855 0.906 1.000 0.722 CB 1.526 19 residues pruned to eliminate duplicates Z: 13 22.798 2.068 0.377 0.888 1.000 0.917 CB 1.665 13 residues pruned to eliminate duplicates Z: 11 21.743 2.310 0.590 0.518 1.000 0.600 CB 1.839 11 residues pruned to eliminate duplicates Z: 10 14.159 2.116 0.942 0.447 1.000 0.444 CB 1.214 Z: 59 41.352 2.266 0.820 0.633 0.845 0.638 CB 1.376 43 residues pruned to eliminate duplicates Z: 57 44.915 2.235 0.653 0.578 0.964 0.768 CB 1.563 59 residues pruned to eliminate duplicates Z: 37 39.163 2.290 0.940 0.642 0.889 0.722 CB 1.447 37 residues pruned to eliminate duplicates Z: 13 40.794 2.409 0.908 0.891 1.000 0.833 CB 1.841 13 residues pruned to eliminate duplicates Z: 18 46.853 2.508 0.844 0.930 0.941 0.824 CB 1.827 18 residues pruned to eliminate duplicates Z: 19 49.590 2.420 1.041 0.915 0.944 0.889 CB 1.770 19 residues pruned to eliminate duplicates Z: 20 36.563 2.284 0.726 0.931 0.947 0.737 CB 1.569 20 residues pruned to eliminate duplicates Z: 14 17.253 2.048 0.553 0.813 0.923 0.769 CB 1.241 14 residues pruned to eliminate duplicates Z: 19 43.840 2.382 0.898 0.948 1.000 0.889 CB 1.578 19 residues pruned to eliminate duplicates Z: 19 40.503 2.330 0.882 0.941 1.000 0.778 CB 1.510 19 residues pruned to eliminate duplicates Z: 13 18.228 1.959 0.309 0.909 1.000 0.833 CA 1.457 13 residues pruned to eliminate duplicates Z: 71 40.228 2.278 0.504 0.559 0.900 0.614 CB 1.473 71 residues pruned to eliminate duplicates Z: 15 36.128 2.150 0.930 0.840 1.000 0.857 CB 1.737 14 residues pruned to eliminate duplicates Z: 18 22.881 2.212 0.574 0.692 0.882 0.765 CB 1.516 18 residues pruned to eliminate duplicates Z: 19 50.125 2.453 1.006 0.930 0.944 0.667 CB 1.779 19 residues pruned to eliminate duplicates Z: 12 24.484 2.142 0.566 0.912 1.000 0.818 CA 1.559 12 residues pruned to eliminate duplicates Z: 12 23.126 2.098 0.623 0.900 1.000 0.818 CB 1.463 12 residues pruned to eliminate duplicates Z: 23 25.497 2.047 0.956 0.581 0.909 0.727 CB 1.382 23 residues pruned to eliminate duplicates Z: 19 41.627 2.348 0.960 0.909 1.000 0.889 CB 1.514 19 residues pruned to eliminate duplicates Z: 27 26.162 2.280 0.643 0.647 0.885 0.615 CB 1.350 27 residues pruned to eliminate duplicates Z: 14 28.995 2.169 0.981 0.857 1.000 0.846 CB 1.379 14 residues pruned to eliminate duplicates Z: 12 20.911 2.117 0.581 0.920 0.909 0.909 CB 1.459 12 residues pruned to eliminate duplicates Z: 18 51.078 2.448 1.063 0.928 0.941 0.765 CB 1.825 18 residues pruned to eliminate duplicates Z: 18 41.343 2.446 0.798 0.951 1.000 0.941 CB 1.571 18 residues pruned to eliminate duplicates Z: 20 33.143 2.363 0.491 0.862 0.947 0.789 CB 1.673 19 residues pruned to eliminate duplicates Z: 12 19.469 2.277 0.534 0.872 0.909 0.818 CB 1.348 12 residues pruned to eliminate duplicates Z: 10 15.013 2.001 0.454 0.845 0.889 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 13 24.025 1.983 0.638 0.903 1.000 0.750 CA 1.522 13 residues pruned to eliminate duplicates Z: 13 21.421 2.139 0.520 0.909 1.000 0.917 CB 1.350 13 residues pruned to eliminate duplicates Z: 18 15.139 2.060 0.425 0.402 0.824 0.529 CB 1.685 18 residues pruned to eliminate duplicates Z: 12 41.325 2.340 0.964 0.939 1.000 0.909 CB 1.884 12 residues pruned to eliminate duplicates Z: 6 10.820 1.697 0.558 0.827 1.000 1.000 CA 1.379 6 residues pruned to eliminate duplicates Z: 12 15.530 1.932 0.517 0.849 0.909 0.727 CB 1.302 12 residues pruned to eliminate duplicates Z: 13 22.321 2.118 0.351 0.860 1.000 0.667 CB 1.656 13 residues pruned to eliminate duplicates Z: 12 25.973 2.180 0.774 0.916 0.909 0.818 CA 1.573 12 residues pruned to eliminate duplicates Z: 12 24.331 2.164 0.527 0.894 1.000 0.909 CA 1.592 12 residues pruned to eliminate duplicates Z: 11 29.218 2.326 0.904 0.914 0.900 0.900 CB 1.639 11 residues pruned to eliminate duplicates Z: 13 23.438 2.185 0.580 0.830 1.000 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 53 37.913 2.132 0.611 0.541 0.923 0.635 CB 1.593 54 residues pruned to eliminate duplicates Z: 70 50.771 2.273 0.875 0.573 0.870 0.638 CB 1.538 58 residues pruned to eliminate duplicates Z: 12 18.621 2.137 0.426 0.803 0.909 0.545 CB 1.555 12 residues pruned to eliminate duplicates Z: 15 14.135 1.948 0.177 0.849 1.000 0.857 CB 1.222 15 residues pruned to eliminate duplicates Z: 23 25.393 2.180 0.857 0.548 0.864 0.773 CB 1.477 23 residues pruned to eliminate duplicates Z: 13 38.288 2.182 1.124 0.931 0.917 0.833 CB 1.818 13 residues pruned to eliminate duplicates Z: 12 24.243 2.133 0.674 0.924 0.909 0.818 CB 1.582 12 residues pruned to eliminate duplicates Z: 20 33.996 2.306 0.389 0.919 1.000 0.789 CB 1.716 20 residues pruned to eliminate duplicates Z: 13 24.575 2.057 0.669 0.883 1.000 0.667 CB 1.493 13 residues pruned to eliminate duplicates Z: 62 48.465 2.175 0.884 0.608 0.951 0.639 CB 1.437 64 residues pruned to eliminate duplicates Z: 23 20.595 2.027 0.578 0.620 0.864 0.636 CB 1.420 23 residues pruned to eliminate duplicates Z: 12 15.393 2.071 0.796 0.503 0.818 0.455 CB 1.520 12 residues pruned to eliminate duplicates Z: 33 41.681 2.252 1.135 0.717 0.906 0.656 CB 1.389 33 residues pruned to eliminate duplicates Z: 39 32.280 2.174 0.593 0.539 0.921 0.658 CB 1.580 39 residues pruned to eliminate duplicates Z: 13 18.709 2.120 0.327 0.829 0.917 0.833 CB 1.576 13 residues pruned to eliminate duplicates Z: 14 38.818 2.278 0.944 0.885 1.000 0.923 CB 1.755 15 residues pruned to eliminate duplicates Z: 14 17.521 2.106 0.341 0.808 1.000 0.769 CB 1.315 14 residues pruned to eliminate duplicates Z: 13 29.693 2.313 0.894 0.895 1.000 0.917 CB 1.403 14 residues pruned to eliminate duplicates Z: 31 22.164 2.087 0.688 0.448 0.867 0.533 CB 1.397 31 residues pruned to eliminate duplicates Z: 14 31.295 2.225 0.712 0.849 1.000 0.846 CB 1.689 14 residues pruned to eliminate duplicates Z: 12 26.554 2.298 0.844 0.926 1.000 0.909 CB 1.325 12 residues pruned to eliminate duplicates Z: 50 43.427 2.265 0.853 0.678 0.878 0.633 CB 1.430 59 residues pruned to eliminate duplicates Z: 19 46.570 2.417 1.040 0.890 0.944 0.889 CB 1.696 19 residues pruned to eliminate duplicates Z: 6 4.460 1.480 0.874 0.387 0.800 0.600 N 1.013 6 residues pruned to eliminate duplicates Z: 85 48.157 2.237 0.535 0.598 0.952 0.667 CB 1.464 58 residues pruned to eliminate duplicates Z: 74 36.236 2.200 0.496 0.538 0.877 0.562 CB 1.417 74 residues pruned to eliminate duplicates Z: 15 23.062 2.077 0.897 0.807 0.929 0.857 CB 1.289 Z: 13 16.746 2.099 0.137 0.889 1.000 1.000 CB 1.459 13 residues pruned to eliminate duplicates Z: 84 45.869 2.210 0.714 0.518 0.880 0.566 CB 1.485 84 residues pruned to eliminate duplicates Z: 12 24.904 2.056 0.694 0.881 1.000 0.818 CB 1.562 Z: 87 43.578 2.156 0.505 0.595 0.919 0.698 CB 1.440 102 residues pruned to eliminate duplicates Z: 13 24.687 2.106 0.737 0.822 0.917 0.667 CB 1.608 13 residues pruned to eliminate duplicates Z: 14 18.165 2.072 0.334 0.861 1.000 0.769 CB 1.339 14 residues pruned to eliminate duplicates Z: 19 37.366 2.379 0.662 0.908 1.000 0.944 CB 1.582 19 residues pruned to eliminate duplicates Z: 44 41.482 2.282 1.092 0.572 0.860 0.558 CB 1.437 36 residues pruned to eliminate duplicates Z: 13 18.384 2.184 0.503 0.854 0.917 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 12 24.953 2.188 0.442 0.905 1.000 0.909 CB 1.697 12 residues pruned to eliminate duplicates Z: 12 15.671 2.028 0.294 0.858 1.000 0.636 CB 1.326 12 residues pruned to eliminate duplicates Z: 7 6.666 1.577 0.445 0.755 1.000 0.667 CB 0.951 7 residues pruned to eliminate duplicates Z: 12 22.195 2.229 0.484 0.825 1.000 0.364 CB 1.527 12 residues pruned to eliminate duplicates Z: 36 40.502 2.302 0.993 0.678 0.886 0.686 CB 1.430 36 residues pruned to eliminate duplicates Z: 38 27.283 2.170 0.590 0.489 0.892 0.622 CB 1.474 38 residues pruned to eliminate duplicates Z: 13 22.286 2.149 0.720 0.897 0.917 0.917 CB 1.359 Z: 6 9.995 1.689 0.606 0.782 1.000 0.600 N 1.286 6 residues pruned to eliminate duplicates Z: 13 14.362 2.119 0.213 0.825 0.917 0.750 CB 1.328 13 residues pruned to eliminate duplicates Z: 15 30.109 2.121 0.705 0.835 1.000 0.929 CB 1.667 15 residues pruned to eliminate duplicates Z: 19 29.767 2.334 0.488 0.897 1.000 0.889 CB 1.446 19 residues pruned to eliminate duplicates Z: 40 50.872 2.301 0.839 0.651 0.974 0.795 CB 1.717 40 residues pruned to eliminate duplicates Z: 26 33.865 2.264 0.847 0.629 0.920 0.640 CB 1.560 26 residues pruned to eliminate duplicates Z: 18 54.969 2.438 1.171 0.949 0.941 0.706 CA 1.847 18 residues pruned to eliminate duplicates Z: 14 12.511 2.044 0.082 0.799 0.923 0.846 CB 1.309 14 residues pruned to eliminate duplicates Z: 22 28.036 2.212 0.838 0.658 0.905 0.524 CB 1.437 13 residues pruned to eliminate duplicates Z: 14 20.808 2.026 0.683 0.830 1.000 0.462 CB 1.272 14 residues pruned to eliminate duplicates Z: 11 4.554 1.863 0.592 0.344 0.700 0.600 CB 0.822 11 residues pruned to eliminate duplicates Z: 12 22.738 2.208 0.304 0.908 1.000 0.818 CB 1.690 12 residues pruned to eliminate duplicates Z: 19 45.266 2.315 1.153 0.920 1.000 0.556 CB 1.507 19 residues pruned to eliminate duplicates Z: 15 17.751 2.039 0.731 0.533 0.857 0.571 CA 1.518 15 residues pruned to eliminate duplicates Z: 12 16.322 1.997 0.483 0.846 0.909 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 12 17.415 2.100 0.238 0.896 1.000 0.818 CA 1.447 12 residues pruned to eliminate duplicates Z: 23 32.505 2.174 0.928 0.666 1.000 0.773 CB 1.419 22 residues pruned to eliminate duplicates Z: 18 39.080 2.396 0.731 0.940 1.000 0.882 CB 1.586 18 residues pruned to eliminate duplicates Z: 9 11.721 2.043 0.567 0.350 0.875 0.625 C 1.741 9 residues pruned to eliminate duplicates Z: 13 19.723 2.096 0.353 0.794 0.917 0.750 CB 1.692 13 residues pruned to eliminate duplicates Z: 90 43.534 2.210 0.565 0.532 0.910 0.562 CB 1.421 46 residues pruned to eliminate duplicates Z: 8 14.653 2.137 0.622 0.595 1.000 0.714 CB 1.459 7 residues pruned to eliminate duplicates Z: 13 21.796 2.079 0.295 0.894 1.000 0.917 CB 1.678 13 residues pruned to eliminate duplicates Z: 18 48.582 2.435 1.054 0.958 1.000 0.765 CB 1.616 18 residues pruned to eliminate duplicates Z: 13 25.705 2.075 0.499 0.892 1.000 1.000 CB 1.715 13 residues pruned to eliminate duplicates Z: 12 4.577 1.860 0.424 0.227 0.818 0.273 CB 0.876 12 residues pruned to eliminate duplicates Z: 13 31.297 2.318 0.918 0.928 1.000 1.000 CB 1.424 16 residues pruned to eliminate duplicates Z: 13 19.830 2.164 0.551 0.851 1.000 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 44 47.399 2.271 0.891 0.639 0.953 0.721 CB 1.550 44 residues pruned to eliminate duplicates Z: 61 46.467 2.279 0.830 0.620 0.867 0.600 CB 1.482 60 residues pruned to eliminate duplicates Z: 15 15.215 2.040 0.780 0.778 0.857 0.857 CB 1.023 15 residues pruned to eliminate duplicates Z: 46 44.690 2.187 0.965 0.564 0.933 0.578 CB 1.561 78 residues pruned to eliminate duplicates Z: 13 25.101 2.180 0.819 0.855 1.000 0.750 CB 1.348 Z: 56 36.221 2.200 0.635 0.551 0.855 0.745 CB 1.512 56 residues pruned to eliminate duplicates Z: 13 25.178 2.159 0.640 0.834 0.833 0.750 CB 1.846 13 residues pruned to eliminate duplicates Z: 32 45.639 2.311 1.038 0.755 0.935 0.710 CB 1.483 32 residues pruned to eliminate duplicates Z: 18 42.851 2.388 0.974 0.948 1.000 0.941 CB 1.523 18 residues pruned to eliminate duplicates Z: 19 28.186 2.395 0.143 0.935 1.000 1.000 CB 1.691 19 residues pruned to eliminate duplicates Z: 19 40.769 2.298 1.025 0.947 0.944 0.889 CB 1.511 19 residues pruned to eliminate duplicates Z: 42 47.236 2.377 1.016 0.581 0.854 0.561 CB 1.668 42 residues pruned to eliminate duplicates Z: 16 36.019 2.508 0.419 0.929 1.000 1.000 CA 1.829 16 residues pruned to eliminate duplicates Z: 64 46.723 2.296 0.621 0.651 0.889 0.651 CB 1.545 64 residues pruned to eliminate duplicates Z: 12 20.528 2.134 0.436 0.805 1.000 0.636 CB 1.547 8 residues pruned to eliminate duplicates Z: 27 34.023 2.239 0.894 0.634 0.923 0.731 CB 1.502 27 residues pruned to eliminate duplicates Z: 13 17.824 2.150 0.393 0.865 0.917 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 61 59.543 2.355 0.803 0.639 0.933 0.600 CB 1.703 61 residues pruned to eliminate duplicates Z: 13 15.305 2.171 0.173 0.832 1.000 0.833 CB 1.303 13 residues pruned to eliminate duplicates Z: 50 27.740 2.025 0.649 0.455 0.878 0.612 CB 1.417 50 residues pruned to eliminate duplicates Z: 9 3.238 1.541 0.594 0.235 0.625 0.375 N 1.015 9 residues pruned to eliminate duplicates Z: 15 15.941 2.017 0.214 0.726 0.929 0.643 CB 1.529 15 residues pruned to eliminate duplicates Z: 18 22.899 2.051 0.940 0.666 0.941 0.765 CB 1.272 18 residues pruned to eliminate duplicates Z: 12 35.394 2.393 0.772 0.906 1.000 1.000 CB 1.790 12 residues pruned to eliminate duplicates Z: 7 4.356 1.774 0.327 0.270 0.667 0.500 N 1.472 7 residues pruned to eliminate duplicates Z: 6 2.084 1.656 0.774 0.286 0.600 0.400 C 0.673 6 residues pruned to eliminate duplicates Z: 14 36.248 2.206 0.878 0.864 1.000 0.846 CB 1.780 14 residues pruned to eliminate duplicates Z: 12 26.812 2.136 0.904 0.914 0.909 0.818 CA 1.546 Z: 11 12.874 2.055 0.049 0.852 1.000 0.700 CB 1.396 11 residues pruned to eliminate duplicates Z: 19 30.858 2.324 0.471 0.938 1.000 0.944 CB 1.479 19 residues pruned to eliminate duplicates Z: 17 16.829 2.099 0.592 0.431 0.938 0.688 CB 1.443 17 residues pruned to eliminate duplicates Z: 14 15.793 1.983 0.289 0.775 1.000 0.308 CB 1.344 14 residues pruned to eliminate duplicates Z: 14 29.370 2.185 0.842 0.893 1.000 0.923 CB 1.453 13 residues pruned to eliminate duplicates Z: 18 14.575 1.985 0.411 0.474 0.882 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 77 50.969 2.204 0.741 0.621 0.908 0.645 CB 1.498 59 residues pruned to eliminate duplicates Z: 14 19.063 2.098 0.603 0.568 0.923 0.615 CB 1.595 14 residues pruned to eliminate duplicates Z: 11 12.397 1.941 0.444 0.786 0.900 0.700 CB 1.208 11 residues pruned to eliminate duplicates Z: 7 3.747 1.801 0.080 0.400 0.667 0.500 CB 1.311 Z: 37 38.520 2.222 0.951 0.666 0.917 0.694 CB 1.385 37 residues pruned to eliminate duplicates Z: 93 46.465 2.206 0.683 0.575 0.870 0.576 CB 1.396 74 residues pruned to eliminate duplicates Z: 19 41.137 2.342 1.016 0.903 1.000 0.889 CB 1.464 19 residues pruned to eliminate duplicates Z: 34 52.634 2.390 1.047 0.698 0.909 0.667 CB 1.720 34 residues pruned to eliminate duplicates Z: 67 43.474 2.270 0.688 0.592 0.864 0.591 CB 1.482 67 residues pruned to eliminate duplicates Z: 50 36.720 2.122 0.869 0.593 0.878 0.571 CB 1.379 50 residues pruned to eliminate duplicates Z: 20 14.728 1.951 0.651 0.457 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 45 56.824 2.346 0.961 0.643 0.955 0.750 CB 1.707 45 residues pruned to eliminate duplicates Z: 11 14.173 2.046 0.296 0.884 0.900 0.700 CB 1.357 11 residues pruned to eliminate duplicates Z: 10 8.176 2.063 0.522 0.447 0.889 0.556 CB 1.031 7 residues pruned to eliminate duplicates Z: 11 14.452 2.044 0.215 0.854 1.000 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 13 19.898 2.275 0.799 0.465 0.833 0.667 CB 1.745 13 residues pruned to eliminate duplicates Z: 15 23.239 2.073 0.575 0.825 0.929 0.571 CB 1.546 15 residues pruned to eliminate duplicates Z: 13 18.618 2.160 0.197 0.849 1.000 0.667 CB 1.541 13 residues pruned to eliminate duplicates Z: 12 22.238 2.166 0.348 0.907 1.000 0.909 CB 1.632 12 residues pruned to eliminate duplicates Z: 48 50.158 2.370 0.845 0.622 0.915 0.553 CB 1.630 48 residues pruned to eliminate duplicates Z: 43 37.100 2.245 0.878 0.633 0.881 0.667 CB 1.360 43 residues pruned to eliminate duplicates Z: 8 7.849 2.040 0.712 0.415 1.000 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 29 40.050 2.349 0.772 0.599 0.964 0.679 CB 1.716 29 residues pruned to eliminate duplicates Z: 13 21.301 2.134 0.470 0.844 1.000 0.667 CB 1.459 13 residues pruned to eliminate duplicates Z: 24 35.235 2.191 0.772 0.653 1.000 0.739 CB 1.641 24 residues pruned to eliminate duplicates Z: 15 26.236 2.096 0.814 0.848 0.929 0.786 CB 1.474 15 residues pruned to eliminate duplicates Z: 13 27.796 2.032 0.693 0.900 1.000 0.333 CB 1.666 14 residues pruned to eliminate duplicates Z: 19 13.880 1.961 0.581 0.407 0.833 0.778 CB 1.396 19 residues pruned to eliminate duplicates Z: 11 17.816 1.988 0.684 0.515 1.000 0.700 CA 1.658 11 residues pruned to eliminate duplicates Z: 10 9.389 1.756 0.521 0.602 0.778 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 10 16.169 2.291 0.240 0.693 1.000 0.778 CB 1.591 10 residues pruned to eliminate duplicates Z: 45 33.881 2.255 0.825 0.577 0.886 0.568 CB 1.300 45 residues pruned to eliminate duplicates Z: 14 30.050 2.194 1.009 0.820 1.000 0.692 CB 1.432 14 residues pruned to eliminate duplicates Z: 59 42.880 2.220 0.707 0.570 0.914 0.655 CB 1.520 85 residues pruned to eliminate duplicates Z: 7 5.024 1.512 0.246 0.518 0.833 0.500 CA 1.283 7 residues pruned to eliminate duplicates Z: 13 21.094 2.175 0.423 0.837 1.000 0.417 CB 1.472 13 residues pruned to eliminate duplicates Z: 22 22.196 2.089 0.611 0.547 0.952 0.762 CB 1.443 22 residues pruned to eliminate duplicates Z: 6 10.322 1.665 0.572 0.853 1.000 1.000 CA 1.304 Z: 14 17.854 2.090 0.914 0.485 0.923 0.462 CB 1.361 14 residues pruned to eliminate duplicates Z: 11 14.977 2.388 0.648 0.486 0.700 0.400 CB 1.744 11 residues pruned to eliminate duplicates Z: 14 12.803 1.828 0.510 0.753 0.846 0.538 CB 1.213 14 residues pruned to eliminate duplicates Z: 35 49.605 2.377 1.100 0.676 0.853 0.618 CB 1.699 35 residues pruned to eliminate duplicates Z: 41 54.076 2.389 1.174 0.661 0.850 0.550 CB 1.669 41 residues pruned to eliminate duplicates Z: 48 42.057 2.370 0.747 0.610 0.851 0.681 CB 1.569 48 residues pruned to eliminate duplicates Z: 121 60.701 2.237 0.662 0.628 0.883 0.642 CB 1.495 121 residues pruned to eliminate duplicates Z: 12 30.347 2.321 0.685 0.891 1.000 0.909 CB 1.682 12 residues pruned to eliminate duplicates Z: 25 10.044 1.949 0.399 0.437 0.667 0.417 CB 1.203 25 residues pruned to eliminate duplicates Z: 13 19.948 2.079 0.466 0.874 1.000 0.833 CB 1.375 Z: 65 43.409 2.290 0.766 0.546 0.875 0.594 CB 1.466 65 residues pruned to eliminate duplicates Z: 13 28.070 2.283 0.796 0.887 1.000 0.917 CB 1.425 Z: 10 19.390 2.097 0.522 0.818 1.000 0.778 CB 1.536 10 residues pruned to eliminate duplicates Z: 11 27.102 2.243 0.788 0.841 1.000 0.900 CA 1.593 11 residues pruned to eliminate duplicates 8 1.601 1.097 0.341 0.233 0.857 0.571 N 0.655 ? Z: 12 16.685 2.050 0.348 0.860 1.000 0.545 CB 1.338 12 residues pruned to eliminate duplicates Z: 15 16.745 2.230 0.643 0.427 0.857 0.714 CB 1.537 15 residues pruned to eliminate duplicates Z: 11 15.158 1.936 0.389 0.839 1.000 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 17 17.987 2.021 0.504 0.448 0.938 0.625 CB 1.665 17 residues pruned to eliminate duplicates Z: 63 51.208 2.296 0.859 0.601 0.903 0.613 CB 1.532 78 residues pruned to eliminate duplicates Z: 14 32.093 2.202 0.985 0.875 1.000 0.923 CB 1.481 13 residues pruned to eliminate duplicates Z: 13 15.531 2.154 0.176 0.802 0.917 0.917 CB 1.483 13 residues pruned to eliminate duplicates Z: 41 30.158 2.154 0.580 0.522 0.925 0.575 CB 1.481 45 residues pruned to eliminate duplicates Z: 43 35.673 2.225 0.687 0.524 0.952 0.548 CB 1.504 43 residues pruned to eliminate duplicates Z: 17 20.799 2.179 0.499 0.679 0.938 0.812 CB 1.440 17 residues pruned to eliminate duplicates Z: 12 17.670 2.025 0.440 0.848 1.000 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 6 2.958 1.501 0.122 0.627 1.000 0.600 CA 0.697 Z: 6 2.389 1.657 0.858 0.585 0.800 0.600 CB 0.400 Z: 27 37.831 2.324 0.693 0.623 0.962 0.808 CB 1.745 27 residues pruned to eliminate duplicates Z: 12 26.408 2.098 0.851 0.929 0.909 0.727 CA 1.578 Z: 29 27.468 2.246 0.577 0.621 0.821 0.643 CB 1.591 29 residues pruned to eliminate duplicates Z: 28 24.765 2.090 0.726 0.521 0.926 0.593 CB 1.398 28 residues pruned to eliminate duplicates Z: 44 49.487 2.275 1.129 0.613 0.860 0.628 CB 1.628 44 residues pruned to eliminate duplicates Z: 19 37.622 2.291 0.845 0.908 1.000 0.833 CB 1.490 19 residues pruned to eliminate duplicates Z: 43 48.939 2.348 0.991 0.606 0.929 0.762 CB 1.573 43 residues pruned to eliminate duplicates Z: 8 5.189 1.427 0.494 0.509 0.857 0.857 CB 1.064 Z: 20 31.442 2.220 0.927 0.742 0.947 0.789 CB 1.433 20 residues pruned to eliminate duplicates Z: 12 27.991 2.335 0.998 0.910 1.000 0.818 CB 1.284 12 residues pruned to eliminate duplicates Z: 11 10.934 1.764 0.134 0.890 1.000 0.800 CB 1.243 11 residues pruned to eliminate duplicates Z: 17 17.477 2.107 0.654 0.443 0.875 0.625 CB 1.519 17 residues pruned to eliminate duplicates Z: 20 31.854 2.304 0.878 0.684 0.842 0.579 CB 1.694 20 residues pruned to eliminate duplicates Z: 60 58.032 2.335 0.823 0.648 0.932 0.712 CB 1.658 59 residues pruned to eliminate duplicates Z: 12 29.889 2.377 0.804 0.920 1.000 0.909 CB 1.480 12 residues pruned to eliminate duplicates Z: 20 35.905 2.314 1.060 0.746 0.947 0.632 CB 1.464 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 16.654 1.954 0.341 0.733 1.000 0.688 CB 1.289 15 residues pruned to eliminate duplicates Z: 15 17.198 2.138 0.186 0.736 1.000 0.857 CB 1.467 15 residues pruned to eliminate duplicates Z: 42 35.933 2.224 0.625 0.605 0.951 0.683 CB 1.478 42 residues pruned to eliminate duplicates Z: 46 34.837 2.182 0.532 0.609 0.933 0.711 CB 1.501 43 residues pruned to eliminate duplicates Z: 14 17.287 2.063 0.300 0.845 1.000 0.692 CB 1.330 14 residues pruned to eliminate duplicates Z: 43 35.053 2.168 0.571 0.573 0.976 0.690 CB 1.516 43 residues pruned to eliminate duplicates Z: 37 42.452 2.300 0.712 0.637 0.972 0.778 CB 1.624 37 residues pruned to eliminate duplicates Z: 42 39.801 2.222 0.707 0.600 0.951 0.683 CB 1.567 42 residues pruned to eliminate duplicates Z: 44 35.636 2.205 0.587 0.599 0.953 0.698 CB 1.482 44 residues pruned to eliminate duplicates Z: 39 36.973 2.226 0.692 0.620 0.921 0.737 CB 1.543 39 residues pruned to eliminate duplicates Z: 62 50.289 2.251 0.724 0.614 0.967 0.623 CB 1.540 65 residues pruned to eliminate duplicates Z: 14 22.269 2.118 0.579 0.822 1.000 0.846 CB 1.397 14 residues pruned to eliminate duplicates Z: 59 49.263 2.290 0.678 0.599 0.983 0.707 CB 1.559 59 residues pruned to eliminate duplicates Z: 39 39.841 2.244 0.792 0.631 0.921 0.737 CB 1.542 39 residues pruned to eliminate duplicates Z: 21 23.654 2.095 0.600 0.631 1.000 0.750 CB 1.395 21 residues pruned to eliminate duplicates Z: 62 45.291 2.218 0.764 0.583 0.934 0.656 CB 1.465 62 residues pruned to eliminate duplicates Z: 63 47.522 2.300 0.689 0.627 0.919 0.710 CB 1.500 63 residues pruned to eliminate duplicates Z: 53 37.803 2.288 0.577 0.560 0.885 0.615 CB 1.549 53 residues pruned to eliminate duplicates Z: 92 51.436 2.259 0.630 0.600 0.901 0.615 CB 1.478 87 residues pruned to eliminate duplicates Z: 6 10.117 2.063 0.853 0.410 1.000 0.600 CB 1.300 Z: 6 7.353 1.909 0.885 0.251 0.800 0.400 C 1.520 6 residues pruned to eliminate duplicates Z: 133 63.809 2.264 0.640 0.607 0.902 0.636 CB 1.499 107 residues pruned to eliminate duplicates Z: 8 6.198 1.866 0.301 0.488 0.857 0.571 N 1.139 8 residues pruned to eliminate duplicates Z: 7 14.475 2.343 0.570 0.461 1.000 0.833 CB 1.672 7 residues pruned to eliminate duplicates Z: 8 17.200 2.388 0.940 0.502 0.857 0.571 CB 1.634 8 residues pruned to eliminate duplicates Z: 78 48.856 2.278 0.691 0.608 0.896 0.571 CB 1.456 78 residues pruned to eliminate duplicates Z: 77 39.187 2.228 0.487 0.564 0.882 0.553 CB 1.446 77 residues pruned to eliminate duplicates Z: 41 36.685 2.356 0.626 0.623 0.875 0.600 CB 1.541 41 residues pruned to eliminate duplicates Z: 61 45.331 2.220 0.725 0.560 0.950 0.617 CB 1.518 61 residues pruned to eliminate duplicates Z: 45 47.874 2.420 0.861 0.600 0.886 0.705 CB 1.643 45 residues pruned to eliminate duplicates Z: 58 43.420 2.295 0.577 0.607 0.895 0.667 CB 1.604 58 residues pruned to eliminate duplicates Z: 23 38.194 2.430 0.610 0.798 0.909 0.727 CB 1.764 23 residues pruned to eliminate duplicates Z: 68 43.631 2.245 0.703 0.556 0.910 0.627 CB 1.450 67 residues pruned to eliminate duplicates Z: 19 43.117 2.464 0.691 0.932 0.944 0.833 CB 1.803 19 residues pruned to eliminate duplicates Z: 71 43.468 2.261 0.627 0.534 0.900 0.614 CB 1.517 71 residues pruned to eliminate duplicates Z: 73 45.268 2.283 0.695 0.569 0.875 0.681 CB 1.474 73 residues pruned to eliminate duplicates Z: 59 43.020 2.327 0.724 0.621 0.828 0.621 CB 1.517 59 residues pruned to eliminate duplicates Z: 21 30.439 2.310 0.600 0.786 0.900 0.700 CB 1.591 21 residues pruned to eliminate duplicates Z: 64 38.787 2.256 0.606 0.587 0.825 0.587 CB 1.503 64 residues pruned to eliminate duplicates Z: 65 45.739 2.236 0.794 0.628 0.844 0.594 CB 1.497 65 residues pruned to eliminate duplicates Z: 62 44.015 2.239 0.754 0.618 0.869 0.557 CB 1.477 62 residues pruned to eliminate duplicates Z: 61 43.040 2.266 0.826 0.509 0.850 0.583 CB 1.566 61 residues pruned to eliminate duplicates Z: 92 52.599 2.227 0.748 0.553 0.912 0.560 CB 1.474 92 residues pruned to eliminate duplicates Z: 36 48.416 2.407 1.013 0.648 0.886 0.543 CB 1.662 36 residues pruned to eliminate duplicates Z: 58 43.903 2.289 0.855 0.611 0.825 0.439 CB 1.495 58 residues pruned to eliminate duplicates Z: 38 47.018 2.336 1.051 0.633 0.892 0.622 CB 1.597 38 residues pruned to eliminate duplicates Z: 86 47.527 2.166 0.667 0.594 0.882 0.624 CB 1.479 86 residues pruned to eliminate duplicates Z: 51 44.927 2.269 0.799 0.684 0.880 0.620 CB 1.493 51 residues pruned to eliminate duplicates Z: 86 51.302 2.246 0.758 0.550 0.894 0.576 CB 1.502 86 residues pruned to eliminate duplicates Z: 81 46.300 2.239 0.776 0.593 0.850 0.575 CB 1.401 81 residues pruned to eliminate duplicates Z: 68 55.845 2.329 0.821 0.587 0.925 0.597 CB 1.600 68 residues pruned to eliminate duplicates Z: 107 61.226 2.260 0.624 0.618 0.915 0.670 CB 1.584 107 residues pruned to eliminate duplicates Z: 63 48.957 2.235 0.816 0.579 0.919 0.565 CB 1.544 63 residues pruned to eliminate duplicates Z: 63 47.741 2.266 0.751 0.621 0.887 0.581 CB 1.537 63 residues pruned to eliminate duplicates Z: 67 47.897 2.304 0.874 0.554 0.879 0.621 CB 1.474 67 residues pruned to eliminate duplicates Z: 26 12.588 1.980 0.359 0.498 0.880 0.360 CB 1.066 26 residues pruned to eliminate duplicates Z: 35 49.024 2.358 1.092 0.683 0.882 0.588 CB 1.633 35 residues pruned to eliminate duplicates Z: 44 45.441 2.349 1.090 0.563 0.837 0.581 CB 1.586 44 residues pruned to eliminate duplicates Z: 72 46.882 2.196 0.749 0.530 0.915 0.592 CB 1.535 72 residues pruned to eliminate duplicates Z: 53 44.013 2.198 0.858 0.602 0.885 0.654 CB 1.533 53 residues pruned to eliminate duplicates Z: 26 13.384 2.020 0.259 0.413 0.960 0.560 CB 1.202 26 residues pruned to eliminate duplicates Z: 21 7.410 1.910 0.462 0.198 0.800 0.450 CB 1.062 21 residues pruned to eliminate duplicates Z: 90 49.139 2.228 0.750 0.544 0.876 0.629 CB 1.460 90 residues pruned to eliminate duplicates Z: 24 15.515 2.050 0.279 0.506 0.913 0.565 CB 1.343 24 residues pruned to eliminate duplicates Z: 31 20.272 2.021 0.582 0.522 0.900 0.567 CB 1.259 31 residues pruned to eliminate duplicates Z: 60 52.074 2.280 0.885 0.651 0.915 0.593 CB 1.498 60 residues pruned to eliminate duplicates Z: 28 20.992 2.079 0.442 0.541 0.926 0.667 CB 1.399 28 residues pruned to eliminate duplicates Z: 29 22.525 2.061 0.472 0.558 0.964 0.643 CB 1.376 29 residues pruned to eliminate duplicates Z: 74 52.336 2.259 0.901 0.575 0.890 0.562 CB 1.491 74 residues pruned to eliminate duplicates Z: 30 21.840 2.103 0.572 0.568 0.897 0.552 CB 1.282 30 residues pruned to eliminate duplicates Z: 23 22.327 2.140 0.483 0.551 0.955 0.636 CB 1.496 23 residues pruned to eliminate duplicates Z: 26 19.422 2.051 0.450 0.571 0.920 0.600 CB 1.326 26 residues pruned to eliminate duplicates Z: 29 25.819 2.104 0.651 0.557 0.929 0.607 CB 1.432 29 residues pruned to eliminate duplicates Z: 18 16.158 2.086 0.328 0.597 0.941 0.588 CB 1.370 18 residues pruned to eliminate duplicates Z: 21 17.853 2.095 0.586 0.513 0.800 0.550 CB 1.483 21 residues pruned to eliminate duplicates Z: 26 20.051 2.070 0.433 0.543 0.960 0.600 CB 1.351 26 residues pruned to eliminate duplicates Z: 27 16.724 2.029 0.357 0.475 0.923 0.346 CB 1.323 27 residues pruned to eliminate duplicates Z: 28 24.781 2.108 0.664 0.607 0.926 0.593 CB 1.327 28 residues pruned to eliminate duplicates Z: 13 20.477 2.206 0.684 0.382 1.000 0.667 CB 1.805 13 residues pruned to eliminate duplicates Z: 39 20.772 2.071 0.503 0.489 0.868 0.605 CB 1.260 39 residues pruned to eliminate duplicates Z: 27 22.813 2.000 0.679 0.570 0.846 0.615 CB 1.471 27 residues pruned to eliminate duplicates Z: 26 26.036 2.085 0.702 0.640 0.920 0.480 CB 1.399 26 residues pruned to eliminate duplicates Z: 17 19.127 2.070 0.745 0.485 0.875 0.625 CB 1.536 17 residues pruned to eliminate duplicates Z: 18 18.558 1.979 0.840 0.418 0.882 0.588 CB 1.527 18 residues pruned to eliminate duplicates Z: 20 17.365 1.979 0.794 0.424 0.842 0.632 CB 1.443 20 residues pruned to eliminate duplicates Z: 37 42.411 2.318 0.673 0.655 0.972 0.806 CB 1.623 37 residues pruned to eliminate duplicates Z: 41 41.002 2.294 0.714 0.626 0.950 0.675 CB 1.541 41 residues pruned to eliminate duplicates Z: 40 45.937 2.311 0.783 0.641 0.974 0.744 CB 1.605 40 residues pruned to eliminate duplicates Z: 21 21.540 2.133 0.563 0.493 0.900 0.750 CB 1.616 21 residues pruned to eliminate duplicates Z: 62 50.474 2.258 0.814 0.613 0.951 0.639 CB 1.491 62 residues pruned to eliminate duplicates Z: 44 41.542 2.253 0.815 0.604 0.930 0.698 CB 1.509 44 residues pruned to eliminate duplicates Z: 42 39.541 2.254 0.756 0.618 0.927 0.732 CB 1.505 42 residues pruned to eliminate duplicates Z: 78 49.053 2.193 0.750 0.567 0.909 0.584 CB 1.503 64 residues pruned to eliminate duplicates Z: 13 23.252 2.010 0.753 0.888 0.917 0.500 CA 1.497 13 residues pruned to eliminate duplicates Z: 23 38.755 2.278 0.909 0.610 0.955 0.864 CB 1.794 23 residues pruned to eliminate duplicates Z: 43 45.256 2.285 0.874 0.599 0.929 0.690 CB 1.599 43 residues pruned to eliminate duplicates Z: 61 50.049 2.238 0.851 0.607 0.950 0.667 CB 1.483 61 residues pruned to eliminate duplicates Z: 47 43.411 2.235 0.768 0.601 0.957 0.804 CB 1.538 47 residues pruned to eliminate duplicates Z: 25 30.039 2.216 0.739 0.529 0.917 0.625 CB 1.686 25 residues pruned to eliminate duplicates Z: 61 55.094 2.270 0.938 0.630 0.950 0.733 CB 1.506 61 residues pruned to eliminate duplicates Z: 48 44.413 2.272 0.875 0.561 0.936 0.660 CB 1.532 45 residues pruned to eliminate duplicates Z: 15 15.187 1.992 0.766 0.688 0.714 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 43 40.584 2.213 0.747 0.604 0.952 0.714 CB 1.541 43 residues pruned to eliminate duplicates Z: 58 45.037 2.245 0.755 0.581 0.947 0.719 CB 1.479 59 residues pruned to eliminate duplicates Z: 6 7.025 1.670 0.832 0.364 1.000 0.400 CA 1.189 6 residues pruned to eliminate duplicates Z: 42 45.286 2.227 0.924 0.628 0.976 0.561 CB 1.499 42 residues pruned to eliminate duplicates Z: 21 31.645 2.243 0.886 0.670 1.000 0.450 CB 1.429 21 residues pruned to eliminate duplicates Z: 48 44.801 2.239 0.882 0.591 0.957 0.617 CB 1.485 48 residues pruned to eliminate duplicates Z: 62 50.968 2.235 0.857 0.625 0.951 0.689 CB 1.470 61 residues pruned to eliminate duplicates Z: 13 29.724 2.272 0.942 0.919 1.000 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 24 25.830 2.177 0.695 0.619 0.957 0.565 CB 1.364 24 residues pruned to eliminate duplicates Z: 27 29.554 2.141 0.837 0.584 0.962 0.577 CB 1.413 27 residues pruned to eliminate duplicates Z: 25 22.411 2.148 0.720 0.526 0.917 0.708 CB 1.317 25 residues pruned to eliminate duplicates Z: 22 24.287 2.183 0.821 0.592 0.905 0.714 CB 1.349 22 residues pruned to eliminate duplicates Z: 19 21.222 2.065 0.749 0.629 1.000 0.667 CB 1.227 19 residues pruned to eliminate duplicates Z: 27 31.856 2.141 0.923 0.591 0.962 0.769 CB 1.447 27 residues pruned to eliminate duplicates Z: 43 44.246 2.275 0.849 0.597 0.905 0.714 CB 1.635 43 residues pruned to eliminate duplicates Z: 17 27.056 2.205 0.924 0.671 1.000 0.812 CB 1.361 17 residues pruned to eliminate duplicates Z: 13 34.329 2.336 1.090 0.892 1.000 0.917 CB 1.458 13 residues pruned to eliminate duplicates Z: 60 55.457 2.279 0.890 0.638 0.966 0.814 CB 1.525 60 residues pruned to eliminate duplicates Z: 17 23.368 2.125 0.631 0.696 1.000 0.750 CB 1.410 17 residues pruned to eliminate duplicates Z: 25 28.961 2.203 0.702 0.656 1.000 0.833 CB 1.364 25 residues pruned to eliminate duplicates Z: 63 52.623 2.350 0.679 0.599 0.919 0.613 CB 1.677 63 residues pruned to eliminate duplicates Z: 42 42.947 2.350 0.543 0.621 0.976 0.805 CB 1.691 42 residues pruned to eliminate duplicates Z: 42 49.119 2.339 0.825 0.606 0.927 0.683 CB 1.753 42 residues pruned to eliminate duplicates Z: 61 57.471 2.373 0.766 0.620 0.933 0.667 CB 1.694 61 residues pruned to eliminate duplicates Z: 41 46.545 2.348 0.686 0.631 0.950 0.725 CB 1.731 41 residues pruned to eliminate duplicates Z: 69 56.398 2.299 0.820 0.588 0.912 0.603 CB 1.648 69 residues pruned to eliminate duplicates Z: 66 56.012 2.311 0.818 0.595 0.908 0.662 CB 1.664 66 residues pruned to eliminate duplicates Z: 46 43.377 2.341 0.645 0.564 0.911 0.644 CB 1.732 46 residues pruned to eliminate duplicates Z: 40 50.518 2.378 0.756 0.639 0.974 0.795 CB 1.745 40 residues pruned to eliminate duplicates Z: 64 54.655 2.351 0.755 0.596 0.921 0.571 CB 1.654 64 residues pruned to eliminate duplicates Z: 61 61.437 2.375 0.846 0.637 0.950 0.683 CB 1.675 61 residues pruned to eliminate duplicates Z: 40 46.155 2.376 0.619 0.640 0.974 0.795 CB 1.729 40 residues pruned to eliminate duplicates Z: 53 44.611 2.321 0.751 0.549 0.904 0.538 CB 1.605 53 residues pruned to eliminate duplicates Z: 60 55.264 2.377 0.730 0.612 0.915 0.627 CB 1.719 60 residues pruned to eliminate duplicates Z: 48 46.140 2.354 0.804 0.540 0.894 0.532 CB 1.705 48 residues pruned to eliminate duplicates Z: 53 46.060 2.318 0.834 0.565 0.885 0.577 CB 1.594 53 residues pruned to eliminate duplicates Z: 25 36.418 2.386 0.799 0.593 0.875 0.708 CB 1.812 25 residues pruned to eliminate duplicates Z: 38 41.826 2.306 0.685 0.602 0.946 0.703 CB 1.698 38 residues pruned to eliminate duplicates Z: 25 42.720 2.475 0.796 0.588 0.958 0.792 CB 1.881 25 residues pruned to eliminate duplicates Z: 38 45.229 2.308 0.774 0.617 0.919 0.703 CB 1.770 38 residues pruned to eliminate duplicates Z: 29 33.756 2.326 0.737 0.546 0.929 0.714 CB 1.626 29 residues pruned to eliminate duplicates Z: 41 50.201 2.386 0.787 0.638 0.950 0.750 CB 1.721 41 residues pruned to eliminate duplicates Z: 20 43.478 2.409 0.923 0.657 0.947 0.737 CB 1.964 20 residues pruned to eliminate duplicates Z: 37 51.775 2.335 0.816 0.632 1.000 0.694 CB 1.798 37 residues pruned to eliminate duplicates Z: 38 41.736 2.304 0.666 0.609 0.973 0.784 CB 1.657 38 residues pruned to eliminate duplicates Z: 63 49.764 2.292 0.791 0.563 0.887 0.597 CB 1.632 63 residues pruned to eliminate duplicates Z: 28 35.955 2.358 0.769 0.582 0.889 0.704 CB 1.725 28 residues pruned to eliminate duplicates Z: 60 61.194 2.367 0.856 0.625 0.949 0.610 CB 1.698 60 residues pruned to eliminate duplicates Z: 39 46.201 2.348 0.735 0.619 0.974 0.763 CB 1.688 39 residues pruned to eliminate duplicates Z: 30 40.003 2.351 0.949 0.560 0.931 0.690 CB 1.642 30 residues pruned to eliminate duplicates Z: 54 47.774 2.308 0.861 0.552 0.887 0.547 CB 1.639 54 residues pruned to eliminate duplicates Z: 41 43.993 2.324 0.729 0.617 0.925 0.700 CB 1.675 41 residues pruned to eliminate duplicates Z: 44 45.758 2.270 0.778 0.534 0.953 0.581 CB 1.755 44 residues pruned to eliminate duplicates Z: 42 49.523 2.334 0.902 0.603 0.951 0.707 CB 1.660 42 residues pruned to eliminate duplicates Z: 60 62.248 2.384 0.862 0.633 0.932 0.712 CB 1.728 60 residues pruned to eliminate duplicates Z: 61 54.595 2.357 0.790 0.630 0.900 0.583 CB 1.642 61 residues pruned to eliminate duplicates Z: 63 53.598 2.304 0.855 0.589 0.919 0.613 CB 1.591 63 residues pruned to eliminate duplicates Z: 63 56.781 2.325 0.874 0.602 0.903 0.613 CB 1.663 63 residues pruned to eliminate duplicates Z: 71 62.103 2.330 0.930 0.600 0.929 0.600 CB 1.617 71 residues pruned to eliminate duplicates Z: 9 17.551 2.254 1.164 0.547 1.000 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 57 54.432 2.307 0.831 0.592 0.911 0.625 CB 1.732 57 residues pruned to eliminate duplicates Z: 31 25.594 2.185 0.862 0.535 0.800 0.567 CB 1.388 31 residues pruned to eliminate duplicates Z: 122 66.707 2.277 0.806 0.586 0.884 0.595 CB 1.536 59 residues pruned to eliminate duplicates Z: 15 25.731 2.126 0.556 0.844 1.000 0.643 CB 1.547 15 residues pruned to eliminate duplicates Z: 62 58.779 2.306 0.886 0.621 0.951 0.672 CB 1.623 62 residues pruned to eliminate duplicates Z: 25 33.163 2.287 0.859 0.589 0.958 0.667 CB 1.525 25 residues pruned to eliminate duplicates Z: 46 57.224 2.394 1.033 0.632 0.911 0.733 CB 1.699 46 residues pruned to eliminate duplicates Z: 45 49.768 2.305 0.994 0.541 0.955 0.750 CB 1.643 45 residues pruned to eliminate duplicates Z: 31 31.608 2.177 0.832 0.561 0.933 0.600 CB 1.461 31 residues pruned to eliminate duplicates Z: 58 64.244 2.338 0.987 0.630 0.930 0.702 CB 1.744 58 residues pruned to eliminate duplicates Z: 53 49.785 2.272 1.041 0.545 0.904 0.673 CB 1.576 53 residues pruned to eliminate duplicates Z: 29 33.351 2.290 0.913 0.596 0.893 0.714 CB 1.470 29 residues pruned to eliminate duplicates Z: 59 61.920 2.326 0.974 0.618 0.931 0.724 CB 1.702 59 residues pruned to eliminate duplicates Z: 76 39.818 2.179 0.594 0.599 0.867 0.707 CB 1.390 58 residues pruned to eliminate duplicates Z: 18 27.770 2.209 0.814 0.691 0.941 0.706 CB 1.499 18 residues pruned to eliminate duplicates Z: 62 55.217 2.330 0.927 0.600 0.885 0.738 CB 1.617 62 residues pruned to eliminate duplicates Z: 21 24.384 2.254 0.702 0.609 0.850 0.650 CB 1.508 21 residues pruned to eliminate duplicates Z: 11 4.727 1.827 0.554 0.301 0.600 0.300 CB 1.095 11 residues pruned to eliminate duplicates Z: 81 62.398 2.284 0.893 0.589 0.925 0.750 CB 1.602 81 residues pruned to eliminate duplicates Z: 23 21.558 2.101 0.697 0.569 0.864 0.682 CB 1.397 23 residues pruned to eliminate duplicates Z: 47 33.183 2.250 0.546 0.627 0.891 0.609 CB 1.400 47 residues pruned to eliminate duplicates Z: 29 30.890 2.324 0.593 0.629 0.929 0.786 CB 1.504 29 residues pruned to eliminate duplicates Z: 42 37.323 2.290 0.634 0.692 0.878 0.683 CB 1.488 42 residues pruned to eliminate duplicates Z: 50 36.879 2.284 0.572 0.650 0.878 0.653 CB 1.453 50 residues pruned to eliminate duplicates Z: 65 34.327 2.152 0.647 0.596 0.875 0.688 CB 1.262 65 residues pruned to eliminate duplicates Z: 50 40.122 2.303 0.651 0.660 0.898 0.714 CB 1.447 50 residues pruned to eliminate duplicates Z: 57 42.268 2.267 0.776 0.609 0.893 0.625 CB 1.417 57 residues pruned to eliminate duplicates Z: 59 41.002 2.279 0.667 0.616 0.879 0.638 CB 1.444 59 residues pruned to eliminate duplicates Z: 23 33.955 2.272 0.813 0.796 0.909 0.773 CB 1.492 23 residues pruned to eliminate duplicates Z: 36 37.141 2.289 0.811 0.628 0.914 0.743 CB 1.469 36 residues pruned to eliminate duplicates Z: 53 41.365 2.224 0.813 0.661 0.865 0.673 CB 1.415 53 residues pruned to eliminate duplicates Z: 39 38.097 2.298 0.896 0.605 0.868 0.658 CB 1.477 39 residues pruned to eliminate duplicates Z: 56 42.056 2.286 0.728 0.617 0.909 0.636 CB 1.413 56 residues pruned to eliminate duplicates Z: 59 42.746 2.297 0.765 0.611 0.879 0.621 CB 1.417 61 residues pruned to eliminate duplicates Z: 19 46.849 2.369 1.184 0.907 1.000 0.778 CB 1.518 19 residues pruned to eliminate duplicates Z: 35 41.589 2.340 0.980 0.672 0.882 0.735 CB 1.488 35 residues pruned to eliminate duplicates Z: 45 40.248 2.285 0.998 0.563 0.886 0.705 CB 1.411 45 residues pruned to eliminate duplicates Z: 45 37.315 2.246 0.925 0.567 0.909 0.614 CB 1.341 45 residues pruned to eliminate duplicates Z: 37 39.341 2.213 1.064 0.638 0.889 0.667 CB 1.419 37 residues pruned to eliminate duplicates Z: 59 45.663 2.279 0.917 0.606 0.879 0.655 CB 1.410 59 residues pruned to eliminate duplicates Z: 59 44.470 2.270 0.828 0.634 0.879 0.655 CB 1.411 59 residues pruned to eliminate duplicates Z: 51 43.567 2.282 0.788 0.667 0.900 0.680 CB 1.438 51 residues pruned to eliminate duplicates Z: 73 45.853 2.184 0.881 0.595 0.847 0.639 CB 1.418 73 residues pruned to eliminate duplicates Z: 38 38.970 2.325 1.112 0.614 0.838 0.676 CB 1.398 38 residues pruned to eliminate duplicates Z: 36 39.803 2.294 0.892 0.673 0.914 0.686 CB 1.445 36 residues pruned to eliminate duplicates Z: 27 17.603 2.156 0.489 0.540 0.808 0.538 CB 1.280 27 residues pruned to eliminate duplicates Z: 47 44.436 2.283 0.866 0.630 0.913 0.674 CB 1.490 47 residues pruned to eliminate duplicates Z: 59 44.521 2.295 0.820 0.618 0.897 0.724 CB 1.396 59 residues pruned to eliminate duplicates Z: 60 40.930 2.235 0.823 0.590 0.864 0.610 CB 1.388 60 residues pruned to eliminate duplicates Z: 50 44.403 2.294 0.832 0.685 0.898 0.653 CB 1.419 59 residues pruned to eliminate duplicates Z: 13 24.080 2.204 0.544 0.792 1.000 0.583 CB 1.581 13 residues pruned to eliminate duplicates Z: 22 19.107 2.230 0.395 0.566 0.905 0.619 CB 1.389 22 residues pruned to eliminate duplicates Z: 49 41.030 2.219 0.889 0.674 0.854 0.604 CB 1.409 49 residues pruned to eliminate duplicates Z: 22 20.312 2.229 0.531 0.574 0.905 0.476 CB 1.337 22 residues pruned to eliminate duplicates Z: 50 44.064 2.268 0.841 0.666 0.878 0.735 CB 1.473 50 residues pruned to eliminate duplicates Z: 45 49.427 2.335 0.928 0.729 0.932 0.659 CB 1.445 50 residues pruned to eliminate duplicates Z: 13 23.075 2.184 0.489 0.817 1.000 0.750 CB 1.556 13 residues pruned to eliminate duplicates Z: 22 18.897 2.196 0.464 0.573 0.905 0.571 CB 1.321 22 residues pruned to eliminate duplicates Z: 51 40.920 2.240 0.894 0.607 0.860 0.440 CB 1.432 51 residues pruned to eliminate duplicates Z: 25 19.343 2.120 0.449 0.509 0.875 0.500 CB 1.456 25 residues pruned to eliminate duplicates Z: 52 44.540 2.233 0.876 0.675 0.902 0.627 CB 1.405 52 residues pruned to eliminate duplicates Z: 18 16.414 1.990 0.486 0.595 0.882 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 74 44.117 2.233 0.751 0.544 0.877 0.548 CB 1.444 75 residues pruned to eliminate duplicates Z: 7 5.490 1.652 0.499 0.385 0.833 0.667 N 1.228 Z: 7 13.953 2.084 0.516 0.518 1.000 0.667 C 1.770 Z: 19 17.291 2.051 0.601 0.433 0.889 0.611 CB 1.497 19 residues pruned to eliminate duplicates Z: 18 18.619 2.150 0.555 0.417 0.882 0.588 CB 1.670 33 residues pruned to eliminate duplicates Z: 6 9.890 1.818 0.949 0.719 1.000 0.400 CB 1.024 6 residues pruned to eliminate duplicates Z: 25 20.340 2.079 0.636 0.412 0.833 0.583 CB 1.607 25 residues pruned to eliminate duplicates Z: 29 26.125 2.120 0.540 0.585 0.893 0.643 CB 1.561 29 residues pruned to eliminate duplicates Z: 18 16.881 2.075 0.490 0.455 0.882 0.647 CB 1.571 18 residues pruned to eliminate duplicates Z: 36 22.827 2.146 0.507 0.442 0.857 0.429 CB 1.478 36 residues pruned to eliminate duplicates 256 residues left after pruning, divided into chains as follows: A: 10 B: 76 C: 41 D: 129 CC for partial structure against native data = 39.92 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.418, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.623, Connect. = 0.821 for dens.mod. cycle 7 = 0.300, Contrast = 0.626, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1674 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 358 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 37.198 2.484 0.444 0.911 0.944 0.778 CB 1.835 B: 66 49.455 2.310 0.669 0.576 0.908 0.600 CB 1.629 C: 118 60.866 2.232 0.811 0.568 0.889 0.615 CB 1.466 19 residues pruned to eliminate duplicates D: 14 36.523 2.219 0.874 0.886 1.000 0.769 CB 1.758 21 residues pruned to eliminate duplicates E: 19 41.783 2.374 0.810 0.930 1.000 0.944 CB 1.603 F: 19 44.516 2.430 1.027 0.912 0.944 0.833 CB 1.597 19 residues pruned to eliminate duplicates G: 19 47.705 2.427 0.957 0.909 1.000 0.889 CB 1.680 19 residues pruned to eliminate duplicates H: 20 43.536 2.368 0.865 0.872 1.000 0.895 CB 1.649 20 residues pruned to eliminate duplicates I: 13 29.648 2.164 0.921 0.855 0.917 0.750 CB 1.657 13 residues pruned to eliminate duplicates J: 12 29.633 2.305 0.948 0.843 0.909 0.909 CB 1.630 12 residues pruned to eliminate duplicates K: 16 18.885 2.258 0.486 0.430 0.933 0.600 CB 1.673 L: 42 41.104 2.266 0.715 0.631 0.951 0.780 CB 1.535 42 residues pruned to eliminate duplicates M: 12 27.693 2.313 0.779 0.827 0.909 0.818 CB 1.682 12 residues pruned to eliminate duplicates N: 18 53.087 2.507 1.042 0.944 1.000 0.882 CB 1.742 19 residues pruned to eliminate duplicates O: 19 42.506 2.447 0.713 0.899 0.944 0.778 CB 1.810 19 residues pruned to eliminate duplicates P: 13 15.435 2.066 0.703 0.461 0.833 0.583 CB 1.582 13 residues pruned to eliminate duplicates Q: 18 48.546 2.528 0.711 0.949 1.000 0.941 CB 1.878 18 residues pruned to eliminate duplicates R: 19 39.360 2.349 0.649 0.923 1.000 0.944 CB 1.683 19 residues pruned to eliminate duplicates S: 13 27.861 2.222 0.825 0.907 1.000 0.833 CB 1.410 T: 13 22.897 2.178 0.532 0.841 0.833 0.667 CB 1.773 13 residues pruned to eliminate duplicates U: 13 28.866 2.144 0.776 0.827 0.917 0.833 CB 1.799 13 residues pruned to eliminate duplicates V: 25 35.721 2.424 0.765 0.590 0.875 0.792 CB 1.787 25 residues pruned to eliminate duplicates W: 18 45.691 2.511 0.754 0.929 1.000 0.824 CB 1.760 18 residues pruned to eliminate duplicates X: 20 41.514 2.370 0.637 0.914 1.000 0.842 CA 1.737 20 residues pruned to eliminate duplicates Y: 13 32.474 2.350 0.647 0.879 1.000 0.833 CB 1.756 13 residues pruned to eliminate duplicates Z: 31 24.238 2.159 0.644 0.496 0.933 0.700 CB 1.342 31 residues pruned to eliminate duplicates Z: 46 30.546 2.099 0.633 0.504 0.911 0.711 CB 1.453 10 residues pruned to eliminate duplicates Z: 15 26.053 2.135 0.750 0.800 0.929 0.786 CB 1.544 15 residues pruned to eliminate duplicates Z: 12 27.410 2.301 0.615 0.849 1.000 0.909 CB 1.649 12 residues pruned to eliminate duplicates Z: 36 27.418 2.225 0.611 0.535 0.800 0.543 CB 1.560 16 residues pruned to eliminate duplicates Z: 13 22.755 2.133 0.656 0.839 0.833 0.750 CB 1.667 13 residues pruned to eliminate duplicates Z: 19 42.393 2.374 0.890 0.889 1.000 0.611 CB 1.604 19 residues pruned to eliminate duplicates Z: 19 37.403 2.416 0.539 0.902 0.944 0.889 CB 1.791 19 residues pruned to eliminate duplicates Z: 55 45.151 2.274 0.810 0.617 0.889 0.611 CB 1.503 46 residues pruned to eliminate duplicates Z: 18 38.724 2.494 0.532 0.921 0.941 0.824 CB 1.838 18 residues pruned to eliminate duplicates Z: 20 45.569 2.361 0.933 0.936 0.947 0.842 CB 1.683 20 residues pruned to eliminate duplicates Z: 14 26.917 2.079 0.842 0.787 0.923 0.692 CA 1.641 16 residues pruned to eliminate duplicates Z: 13 22.841 2.051 0.422 0.902 1.000 0.833 CB 1.611 13 residues pruned to eliminate duplicates Z: 12 27.266 2.160 0.743 0.920 1.000 0.818 CA 1.538 12 residues pruned to eliminate duplicates Z: 12 34.107 2.242 0.830 0.895 1.000 0.909 CB 1.797 12 residues pruned to eliminate duplicates Z: 32 56.237 2.396 1.210 0.699 1.000 0.677 CB 1.590 32 residues pruned to eliminate duplicates Z: 14 23.968 2.046 0.540 0.793 1.000 0.769 CA 1.631 14 residues pruned to eliminate duplicates Z: 11 29.980 2.244 0.867 0.895 1.000 0.900 CA 1.623 11 residues pruned to eliminate duplicates Z: 14 24.897 2.029 0.490 0.892 1.000 0.923 CA 1.640 14 residues pruned to eliminate duplicates Z: 14 30.419 2.200 0.953 0.896 1.000 0.846 CB 1.406 13 residues pruned to eliminate duplicates Z: 12 19.405 2.122 0.399 0.890 1.000 0.818 CA 1.417 12 residues pruned to eliminate duplicates Z: 12 29.869 2.141 0.887 0.918 1.000 0.818 CA 1.572 12 residues pruned to eliminate duplicates Z: 18 53.584 2.540 0.845 0.936 1.000 0.882 CB 1.932 18 residues pruned to eliminate duplicates Z: 51 48.701 2.279 0.948 0.672 0.920 0.520 CB 1.439 51 residues pruned to eliminate duplicates Z: 19 48.612 2.467 0.878 0.933 0.944 0.778 CA 1.827 19 residues pruned to eliminate duplicates Z: 31 44.105 2.337 1.058 0.692 0.967 0.367 CB 1.453 31 residues pruned to eliminate duplicates Z: 26 29.573 2.134 0.935 0.616 0.960 0.600 CB 1.338 26 residues pruned to eliminate duplicates Z: 32 21.447 2.131 0.551 0.488 0.903 0.548 CB 1.306 32 residues pruned to eliminate duplicates Z: 18 48.558 2.523 0.844 0.946 1.000 0.941 CB 1.751 18 residues pruned to eliminate duplicates Z: 12 26.166 2.261 0.371 0.892 1.000 0.818 CB 1.828 12 residues pruned to eliminate duplicates Z: 13 20.087 2.110 0.154 0.913 1.000 0.917 CB 1.685 13 residues pruned to eliminate duplicates Z: 14 29.878 2.201 0.952 0.883 1.000 0.923 CB 1.394 14 residues pruned to eliminate duplicates Z: 62 44.483 2.295 0.643 0.604 0.918 0.656 CB 1.490 62 residues pruned to eliminate duplicates Z: 14 25.529 2.035 0.776 0.810 0.923 0.769 CA 1.621 14 residues pruned to eliminate duplicates Z: 18 45.063 2.512 0.689 0.949 1.000 0.882 CB 1.778 18 residues pruned to eliminate duplicates Z: 20 29.766 2.323 0.348 0.878 0.947 0.895 CB 1.670 20 residues pruned to eliminate duplicates Z: 12 24.478 2.325 0.687 0.916 1.000 0.909 CB 1.329 12 residues pruned to eliminate duplicates Z: 18 49.385 2.398 0.977 0.943 1.000 0.941 CB 1.750 18 residues pruned to eliminate duplicates Z: 30 18.449 2.023 0.467 0.574 0.862 0.586 CB 1.247 30 residues pruned to eliminate duplicates Z: 28 19.161 2.212 0.381 0.543 0.852 0.704 CB 1.358 28 residues pruned to eliminate duplicates Z: 18 49.067 2.496 0.876 0.950 0.941 0.882 CA 1.862 18 residues pruned to eliminate duplicates Z: 12 43.009 2.279 1.169 0.893 1.000 0.909 CB 1.884 12 residues pruned to eliminate duplicates Z: 14 38.482 2.219 0.911 0.894 1.000 0.923 CB 1.806 14 residues pruned to eliminate duplicates Z: 11 16.278 2.235 0.569 0.586 0.900 0.700 CB 1.501 11 residues pruned to eliminate duplicates Z: 13 29.882 2.291 1.021 0.876 1.000 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 44 38.842 2.336 0.750 0.618 0.884 0.698 CB 1.467 44 residues pruned to eliminate duplicates Z: 14 20.840 2.103 0.653 0.909 1.000 0.923 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 22.561 2.159 0.464 0.890 1.000 0.727 CA 1.548 12 residues pruned to eliminate duplicates Z: 28 35.459 2.308 0.592 0.587 1.000 0.667 CB 1.708 28 residues pruned to eliminate duplicates Z: 12 27.190 2.152 0.709 0.920 1.000 0.818 CA 1.570 12 residues pruned to eliminate duplicates Z: 15 13.241 1.929 0.199 0.827 1.000 0.786 CB 1.153 15 residues pruned to eliminate duplicates Z: 12 20.639 2.301 0.355 0.856 1.000 0.818 CB 1.473 12 residues pruned to eliminate duplicates Z: 12 25.090 2.150 0.590 0.918 1.000 0.818 CA 1.560 12 residues pruned to eliminate duplicates Z: 11 25.710 2.185 0.846 0.907 0.900 0.900 CB 1.592 11 residues pruned to eliminate duplicates Z: 14 32.948 2.171 0.747 0.877 1.000 0.769 CB 1.750 14 residues pruned to eliminate duplicates Z: 15 35.652 2.093 0.968 0.913 1.000 1.000 CB 1.638 15 residues pruned to eliminate duplicates Z: 13 18.380 2.201 0.626 0.556 0.917 0.750 CB 1.532 14 residues pruned to eliminate duplicates Z: 77 53.670 2.246 0.751 0.566 0.961 0.697 CB 1.529 77 residues pruned to eliminate duplicates Z: 15 14.907 2.003 0.352 0.804 0.929 0.786 CB 1.215 15 residues pruned to eliminate duplicates Z: 39 37.652 2.253 0.653 0.638 0.921 0.789 CB 1.565 39 residues pruned to eliminate duplicates Z: 13 32.093 2.335 0.958 0.894 1.000 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 12 18.177 2.130 0.356 0.845 1.000 0.636 CB 1.411 12 residues pruned to eliminate duplicates Z: 18 40.499 2.420 0.713 0.927 0.941 0.706 CB 1.765 18 residues pruned to eliminate duplicates Z: 13 17.331 2.175 0.308 0.850 1.000 0.833 CB 1.303 13 residues pruned to eliminate duplicates Z: 20 44.008 2.352 0.958 0.897 0.947 0.789 CB 1.657 20 residues pruned to eliminate duplicates Z: 18 37.614 2.412 0.590 0.883 1.000 0.882 CB 1.721 18 residues pruned to eliminate duplicates Z: 11 15.074 2.058 0.502 0.795 0.900 0.500 CB 1.324 11 residues pruned to eliminate duplicates Z: 21 24.886 2.204 0.713 0.627 0.850 0.650 CB 1.539 21 residues pruned to eliminate duplicates Z: 14 29.091 2.200 0.953 0.889 1.000 0.769 CB 1.351 14 residues pruned to eliminate duplicates Z: 36 50.849 2.377 1.107 0.665 0.943 0.657 CB 1.563 36 residues pruned to eliminate duplicates Z: 24 24.499 2.117 0.696 0.614 0.870 0.522 CB 1.469 24 residues pruned to eliminate duplicates Z: 13 14.442 2.178 0.280 0.805 0.917 0.667 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 17.991 1.999 0.561 0.853 0.917 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 89 61.472 2.271 0.826 0.596 0.920 0.591 CB 1.567 64 residues pruned to eliminate duplicates Z: 19 52.728 2.455 1.031 0.934 0.944 0.778 CB 1.840 19 residues pruned to eliminate duplicates Z: 13 24.801 2.136 0.794 0.804 0.833 0.583 CB 1.720 13 residues pruned to eliminate duplicates Z: 13 25.652 2.140 0.424 0.907 1.000 0.833 CB 1.727 13 residues pruned to eliminate duplicates Z: 38 45.723 2.362 1.115 0.632 0.865 0.649 CB 1.537 38 residues pruned to eliminate duplicates Z: 8 7.766 1.605 0.611 0.753 1.000 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 13 15.494 1.945 0.489 0.829 0.833 0.750 CB 1.395 13 residues pruned to eliminate duplicates Z: 14 15.599 2.016 0.368 0.817 1.000 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 12 10.064 1.947 0.105 0.830 0.909 0.818 CB 1.167 12 residues pruned to eliminate duplicates Z: 12 15.634 2.238 0.159 0.895 0.909 0.909 CB 1.433 12 residues pruned to eliminate duplicates Z: 88 50.222 2.270 0.736 0.552 0.874 0.598 CB 1.486 88 residues pruned to eliminate duplicates Z: 17 16.548 2.010 0.797 0.461 0.812 0.625 CB 1.466 17 residues pruned to eliminate duplicates Z: 13 24.587 2.185 0.720 0.814 0.833 0.667 CB 1.725 13 residues pruned to eliminate duplicates Z: 15 30.165 2.084 0.741 0.870 1.000 0.786 CB 1.622 15 residues pruned to eliminate duplicates Z: 6 9.084 1.813 0.291 0.824 1.000 0.600 CA 1.311 Z: 12 11.136 2.031 0.189 0.818 0.909 0.455 CB 1.160 12 residues pruned to eliminate duplicates Z: 29 35.950 2.242 0.971 0.577 0.893 0.643 CB 1.598 29 residues pruned to eliminate duplicates Z: 11 22.708 2.150 0.727 0.890 0.900 0.700 CA 1.545 11 residues pruned to eliminate duplicates Z: 14 24.322 2.080 0.694 0.797 0.923 0.846 CA 1.598 14 residues pruned to eliminate duplicates Z: 52 45.018 2.275 0.905 0.650 0.882 0.529 CB 1.433 52 residues pruned to eliminate duplicates Z: 14 18.559 2.120 0.444 0.836 1.000 0.846 CB 1.258 14 residues pruned to eliminate duplicates Z: 13 18.643 2.178 0.432 0.886 0.917 0.833 CB 1.358 13 residues pruned to eliminate duplicates Z: 18 54.592 2.485 1.094 0.954 1.000 0.647 CB 1.749 18 residues pruned to eliminate duplicates Z: 35 35.613 2.309 0.936 0.588 0.853 0.618 CB 1.472 35 residues pruned to eliminate duplicates Z: 32 51.183 2.330 1.231 0.713 0.871 0.581 CB 1.675 32 residues pruned to eliminate duplicates Z: 66 43.869 2.293 0.614 0.616 0.877 0.662 CB 1.503 66 residues pruned to eliminate duplicates Z: 13 19.157 1.957 0.777 0.854 0.833 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 6 6.879 1.720 0.112 0.773 1.000 0.800 CA 1.263 6 residues pruned to eliminate duplicates Z: 13 20.673 2.105 0.501 0.853 1.000 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 61 38.211 2.212 0.653 0.628 0.867 0.650 CB 1.380 61 residues pruned to eliminate duplicates Z: 14 18.602 2.043 0.388 0.746 0.923 0.769 CA 1.583 14 residues pruned to eliminate duplicates Z: 11 13.875 2.033 0.495 0.402 0.900 0.800 CA 1.779 11 residues pruned to eliminate duplicates Z: 6 11.841 1.954 0.892 0.624 1.000 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 28 37.567 2.340 0.900 0.600 0.926 0.778 CB 1.596 20 residues pruned to eliminate duplicates Z: 15 17.806 1.989 0.313 0.859 1.000 1.000 CB 1.340 15 residues pruned to eliminate duplicates Z: 18 31.763 2.475 0.254 0.938 1.000 0.941 CB 1.725 18 residues pruned to eliminate duplicates Z: 19 45.184 2.415 0.936 0.930 1.000 0.833 CB 1.593 19 residues pruned to eliminate duplicates Z: 14 13.751 2.083 -0.028 0.850 1.000 0.846 CB 1.396 14 residues pruned to eliminate duplicates Z: 13 35.158 2.317 0.828 0.912 1.000 0.917 CB 1.698 13 residues pruned to eliminate duplicates Z: 19 46.076 2.375 1.036 0.915 1.000 0.889 CB 1.587 19 residues pruned to eliminate duplicates Z: 20 48.737 2.334 1.044 0.951 1.000 0.895 CB 1.615 20 residues pruned to eliminate duplicates Z: 13 35.759 2.319 0.896 0.915 1.000 1.000 CB 1.660 13 residues pruned to eliminate duplicates Z: 9 19.392 2.166 0.609 0.667 1.000 0.750 CB 1.686 13 residues pruned to eliminate duplicates Z: 14 29.586 2.152 0.713 0.878 1.000 0.692 CB 1.616 14 residues pruned to eliminate duplicates Z: 12 19.719 1.980 1.001 0.525 0.909 0.818 N 1.611 12 residues pruned to eliminate duplicates Z: 77 39.402 2.168 0.755 0.543 0.855 0.500 CB 1.331 77 residues pruned to eliminate duplicates Z: 14 20.826 2.196 0.751 0.854 0.923 0.846 CB 1.202 14 residues pruned to eliminate duplicates Z: 108 68.690 2.310 0.831 0.610 0.897 0.598 CB 1.577 109 residues pruned to eliminate duplicates Z: 21 28.399 2.263 0.291 0.906 1.000 0.900 CB 1.546 21 residues pruned to eliminate duplicates Z: 59 48.246 2.231 0.767 0.596 0.983 0.724 CB 1.492 59 residues pruned to eliminate duplicates Z: 15 11.213 1.962 0.368 0.528 0.786 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 12 33.894 2.355 0.870 0.921 0.909 0.909 CB 1.796 14 residues pruned to eliminate duplicates Z: 18 36.774 2.407 0.523 0.886 0.941 0.824 CA 1.865 18 residues pruned to eliminate duplicates Z: 90 51.777 2.261 0.725 0.577 0.899 0.607 CB 1.455 90 residues pruned to eliminate duplicates Z: 7 2.817 1.751 0.036 0.226 0.667 0.333 N 1.310 Z: 103 62.993 2.305 0.778 0.622 0.902 0.686 CB 1.503 37 residues pruned to eliminate duplicates Z: 14 24.494 2.126 0.446 0.844 1.000 0.615 CB 1.645 14 residues pruned to eliminate duplicates Z: 14 26.812 2.096 0.699 0.853 1.000 0.846 CB 1.542 Z: 18 52.840 2.516 1.025 0.953 1.000 0.765 CB 1.732 18 residues pruned to eliminate duplicates Z: 6 3.936 1.860 -0.166 0.503 0.800 0.600 O 1.416 Z: 9 9.640 2.371 0.383 0.459 0.750 0.500 CB 1.445 9 residues pruned to eliminate duplicates Z: 11 15.746 2.080 0.354 0.812 1.000 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 72 47.239 2.208 0.778 0.600 0.887 0.634 CB 1.463 72 residues pruned to eliminate duplicates Z: 13 17.643 2.122 0.186 0.825 0.917 0.833 CB 1.667 13 residues pruned to eliminate duplicates Z: 19 44.962 2.336 0.913 0.916 1.000 0.611 CB 1.675 19 residues pruned to eliminate duplicates Z: 14 11.471 1.805 0.203 0.853 0.923 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 60 55.216 2.289 0.840 0.620 0.983 0.695 CB 1.551 60 residues pruned to eliminate duplicates Z: 11 30.066 2.231 0.932 0.902 1.000 0.500 CB 1.573 11 residues pruned to eliminate duplicates Z: 13 18.578 2.158 0.425 0.861 1.000 0.833 CB 1.282 13 residues pruned to eliminate duplicates Z: 18 54.717 2.494 1.175 0.930 1.000 0.706 CB 1.711 18 residues pruned to eliminate duplicates Z: 22 30.320 2.294 0.727 0.672 0.905 0.762 CB 1.575 22 residues pruned to eliminate duplicates Z: 55 37.495 2.193 0.758 0.612 0.833 0.593 CB 1.428 55 residues pruned to eliminate duplicates Z: 19 24.569 2.158 0.787 0.634 0.889 0.667 CB 1.489 19 residues pruned to eliminate duplicates Z: 27 30.521 2.350 0.557 0.600 0.885 0.808 CB 1.681 27 residues pruned to eliminate duplicates Z: 25 31.650 2.192 0.891 0.605 1.000 0.667 CB 1.410 25 residues pruned to eliminate duplicates Z: 14 13.703 1.974 0.567 0.407 0.846 0.615 CB 1.602 14 residues pruned to eliminate duplicates Z: 12 28.649 2.346 0.783 0.920 1.000 1.000 CB 1.454 12 residues pruned to eliminate duplicates Z: 12 20.106 2.128 0.554 0.828 1.000 0.636 CB 1.380 28 residues pruned to eliminate duplicates Z: 66 45.598 2.217 0.766 0.636 0.892 0.615 CB 1.425 48 residues pruned to eliminate duplicates Z: 7 11.569 2.133 0.866 0.655 0.833 0.667 CB 1.233 6 residues pruned to eliminate duplicates Z: 12 18.543 2.115 0.294 0.868 1.000 0.727 CB 1.494 12 residues pruned to eliminate duplicates Z: 19 28.354 2.232 0.771 0.659 0.944 0.667 CB 1.545 19 residues pruned to eliminate duplicates Z: 19 42.440 2.396 0.702 0.928 1.000 0.778 CB 1.718 19 residues pruned to eliminate duplicates Z: 19 47.791 2.392 0.899 0.940 1.000 0.722 CB 1.722 19 residues pruned to eliminate duplicates Z: 12 28.612 2.155 0.845 0.913 1.000 0.727 CA 1.536 12 residues pruned to eliminate duplicates Z: 12 19.930 2.111 0.495 0.799 1.000 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 13 19.481 2.075 0.414 0.753 1.000 0.750 CB 1.530 13 residues pruned to eliminate duplicates Z: 14 21.582 1.946 0.554 0.840 1.000 0.846 CB 1.477 14 residues pruned to eliminate duplicates Z: 19 38.784 2.373 0.646 0.908 1.000 0.889 CB 1.662 19 residues pruned to eliminate duplicates Z: 13 21.689 2.188 0.625 0.573 1.000 0.750 CB 1.640 13 residues pruned to eliminate duplicates Z: 12 16.412 2.161 0.450 0.566 1.000 0.636 CB 1.481 12 residues pruned to eliminate duplicates Z: 12 13.972 2.031 0.232 0.836 0.909 0.636 CB 1.386 12 residues pruned to eliminate duplicates Z: 14 26.014 2.150 0.767 0.920 1.000 1.000 CB 1.337 14 residues pruned to eliminate duplicates Z: 7 14.684 1.994 0.815 0.683 1.000 0.833 CB 1.401 8 residues pruned to eliminate duplicates Z: 6 5.784 1.820 0.625 0.659 0.800 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 12 23.718 2.117 0.584 0.896 1.000 0.727 CA 1.528 12 residues pruned to eliminate duplicates Z: 13 17.754 2.114 0.322 0.822 1.000 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 34 49.230 2.292 1.041 0.743 0.909 0.697 CB 1.621 34 residues pruned to eliminate duplicates Z: 40 33.847 2.265 0.699 0.591 0.872 0.590 CB 1.480 40 residues pruned to eliminate duplicates Z: 44 56.559 2.363 0.897 0.682 0.977 0.791 CB 1.666 44 residues pruned to eliminate duplicates Z: 6 3.421 1.577 0.498 0.419 0.600 0.400 C 1.174 6 residues pruned to eliminate duplicates Z: 50 42.027 2.235 0.892 0.691 0.837 0.571 CB 1.424 50 residues pruned to eliminate duplicates Z: 16 15.418 2.007 0.357 0.621 0.800 0.400 CB 1.629 16 residues pruned to eliminate duplicates Z: 13 14.819 2.037 0.398 0.729 0.917 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 14 26.132 2.148 0.900 0.845 1.000 0.846 CB 1.321 14 residues pruned to eliminate duplicates Z: 11 29.285 2.275 0.577 0.929 1.000 0.800 CB 1.807 11 residues pruned to eliminate duplicates Z: 15 14.798 2.041 0.806 0.472 0.786 0.429 CB 1.404 15 residues pruned to eliminate duplicates Z: 64 46.070 2.270 0.838 0.637 0.857 0.587 CB 1.428 67 residues pruned to eliminate duplicates Z: 31 19.323 2.128 0.444 0.483 0.833 0.567 CB 1.403 31 residues pruned to eliminate duplicates Z: 12 16.837 2.029 0.606 0.507 1.000 0.727 CB 1.548 12 residues pruned to eliminate duplicates Z: 7 12.684 1.994 1.017 0.622 0.833 0.500 CA 1.378 7 residues pruned to eliminate duplicates Z: 6 9.000 1.674 0.237 0.862 1.000 0.800 N 1.428 Z: 33 49.301 2.338 1.089 0.742 0.906 0.688 CB 1.586 33 residues pruned to eliminate duplicates Z: 6 4.209 1.315 0.450 0.696 0.800 0.800 CA 1.032 Z: 18 40.710 2.349 1.016 0.914 1.000 0.471 CB 1.475 18 residues pruned to eliminate duplicates Z: 87 50.943 2.237 0.783 0.565 0.895 0.547 CB 1.444 87 residues pruned to eliminate duplicates Z: 42 38.932 2.251 0.941 0.606 0.878 0.537 CB 1.434 42 residues pruned to eliminate duplicates Z: 7 20.096 2.414 0.437 0.711 1.000 0.833 CA 1.954 7 residues pruned to eliminate duplicates Z: 24 19.723 2.200 0.683 0.386 0.783 0.478 CB 1.601 24 residues pruned to eliminate duplicates Z: 30 42.812 2.290 1.094 0.742 0.897 0.724 CB 1.489 30 residues pruned to eliminate duplicates Z: 15 16.168 1.969 0.518 0.572 0.929 0.429 CB 1.452 15 residues pruned to eliminate duplicates Z: 7 12.679 2.286 0.129 0.807 1.000 0.500 CB 1.534 Z: 6 5.983 1.630 0.050 0.657 1.000 0.600 CA 1.352 Z: 16 12.819 2.170 0.288 0.383 0.867 0.467 CB 1.546 16 residues pruned to eliminate duplicates Z: 41 35.007 2.267 0.704 0.604 0.900 0.625 CB 1.442 41 residues pruned to eliminate duplicates Z: 6 4.308 1.643 -0.179 0.850 1.000 1.000 N 1.057 Z: 14 14.364 1.945 0.514 0.800 0.846 0.692 CB 1.231 14 residues pruned to eliminate duplicates Z: 13 20.820 2.096 0.454 0.928 1.000 0.833 CB 1.381 13 residues pruned to eliminate duplicates Z: 8 11.342 2.242 0.201 0.814 1.000 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 13 30.354 2.271 1.012 0.921 1.000 0.833 CB 1.350 13 residues pruned to eliminate duplicates Z: 37 38.007 2.335 0.935 0.643 0.861 0.667 CB 1.424 37 residues pruned to eliminate duplicates Z: 38 37.688 2.156 0.755 0.602 0.973 0.703 CB 1.526 38 residues pruned to eliminate duplicates Z: 10 26.897 2.362 0.585 0.869 1.000 0.778 CA 1.749 10 residues pruned to eliminate duplicates Z: 12 16.274 2.233 0.810 0.457 0.818 0.545 CB 1.551 12 residues pruned to eliminate duplicates Z: 19 33.734 2.361 0.604 0.880 1.000 0.778 CB 1.522 19 residues pruned to eliminate duplicates Z: 97 54.626 2.200 0.792 0.575 0.885 0.552 CB 1.485 97 residues pruned to eliminate duplicates Z: 42 35.257 2.143 0.777 0.587 0.951 0.610 CB 1.398 42 residues pruned to eliminate duplicates Z: 14 20.937 2.149 0.799 0.854 0.923 0.846 CB 1.202 14 residues pruned to eliminate duplicates Z: 6 3.071 1.789 -0.097 0.646 0.800 0.800 CB 0.927 Z: 13 32.995 2.334 0.927 0.915 1.000 0.917 CB 1.497 13 residues pruned to eliminate duplicates Z: 12 13.601 1.897 0.433 0.566 1.000 0.636 CB 1.416 Z: 69 42.265 2.254 0.689 0.522 0.897 0.647 CB 1.468 69 residues pruned to eliminate duplicates Z: 14 32.032 2.186 0.823 0.871 1.000 0.692 CB 1.626 14 residues pruned to eliminate duplicates Z: 19 15.377 1.944 0.497 0.446 0.889 0.556 CB 1.481 19 residues pruned to eliminate duplicates Z: 13 23.048 2.084 0.545 0.791 1.000 0.667 CB 1.601 13 residues pruned to eliminate duplicates Z: 14 12.324 1.871 0.431 0.788 0.923 0.615 CB 1.073 14 residues pruned to eliminate duplicates Z: 13 33.687 2.337 1.035 0.875 1.000 0.833 CB 1.487 22 residues pruned to eliminate duplicates Z: 11 14.065 1.960 0.125 0.889 1.000 0.700 CA 1.452 11 residues pruned to eliminate duplicates Z: 17 12.418 1.881 0.636 0.370 0.812 0.562 CB 1.427 17 residues pruned to eliminate duplicates Z: 11 11.548 2.011 0.488 0.410 0.900 0.500 CA 1.490 11 residues pruned to eliminate duplicates Z: 64 59.116 2.345 0.848 0.628 0.921 0.778 CB 1.654 89 residues pruned to eliminate duplicates Z: 23 16.006 1.987 0.657 0.454 0.818 0.455 CB 1.328 23 residues pruned to eliminate duplicates Z: 11 26.546 2.508 0.362 0.925 1.000 1.000 CB 1.724 11 residues pruned to eliminate duplicates Z: 14 18.163 2.025 0.552 0.832 1.000 0.538 CB 1.203 14 residues pruned to eliminate duplicates Z: 8 3.765 1.588 0.474 0.213 0.714 0.286 C 1.194 8 residues pruned to eliminate duplicates Z: 16 21.960 2.142 0.834 0.432 0.933 0.867 CB 1.660 16 residues pruned to eliminate duplicates Z: 19 22.351 2.044 0.887 0.691 0.944 0.667 CB 1.215 16 residues pruned to eliminate duplicates Z: 12 18.270 1.905 0.914 0.631 1.000 0.818 CB 1.336 12 residues pruned to eliminate duplicates Z: 24 28.066 2.136 0.971 0.614 0.913 0.565 CB 1.366 24 residues pruned to eliminate duplicates Z: 52 37.600 2.194 0.659 0.501 0.941 0.706 CB 1.535 52 residues pruned to eliminate duplicates Z: 45 41.622 2.320 0.676 0.721 0.886 0.659 CB 1.491 45 residues pruned to eliminate duplicates Z: 33 41.051 2.310 0.767 0.586 0.938 0.719 CB 1.747 33 residues pruned to eliminate duplicates Z: 31 37.846 2.323 0.831 0.534 0.900 0.667 CB 1.746 31 residues pruned to eliminate duplicates Z: 55 55.421 2.348 0.914 0.639 0.907 0.722 CB 1.624 55 residues pruned to eliminate duplicates Z: 10 10.641 1.945 0.477 0.454 0.889 0.556 CB 1.455 10 residues pruned to eliminate duplicates Z: 6 3.650 1.400 -0.007 0.820 1.000 1.000 CA 0.889 6 residues pruned to eliminate duplicates Z: 20 38.073 2.266 1.057 0.566 0.947 0.842 CB 1.855 20 residues pruned to eliminate duplicates Z: 43 36.845 2.303 0.908 0.590 0.833 0.595 CB 1.425 43 residues pruned to eliminate duplicates Z: 7 11.616 2.279 0.402 0.405 1.000 0.833 CB 1.640 7 residues pruned to eliminate duplicates Z: 22 43.978 2.470 0.839 0.652 0.952 0.857 CB 1.926 22 residues pruned to eliminate duplicates Z: 9 15.133 2.054 0.465 0.885 1.000 0.750 CB 1.284 9 residues pruned to eliminate duplicates Z: 6 3.803 1.745 0.200 0.594 0.800 0.600 CB 0.928 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 17.868 1.980 0.521 0.852 1.000 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 26 15.026 2.037 0.389 0.499 0.880 0.480 CB 1.208 26 residues pruned to eliminate duplicates Z: 66 47.127 2.275 0.881 0.583 0.862 0.523 CB 1.464 66 residues pruned to eliminate duplicates Z: 51 45.405 2.270 0.816 0.667 0.880 0.560 CB 1.517 51 residues pruned to eliminate duplicates Z: 30 20.652 2.121 0.459 0.589 0.897 0.621 CB 1.269 30 residues pruned to eliminate duplicates Z: 61 47.734 2.283 0.901 0.600 0.867 0.617 CB 1.490 61 residues pruned to eliminate duplicates Z: 79 46.894 2.261 0.788 0.582 0.859 0.577 CB 1.413 79 residues pruned to eliminate duplicates Z: 12 12.865 1.866 0.457 0.561 1.000 0.636 CB 1.345 12 residues pruned to eliminate duplicates Z: 12 16.130 2.144 0.559 0.485 0.909 0.545 CB 1.625 12 residues pruned to eliminate duplicates Z: 11 20.631 2.311 0.686 0.484 1.000 0.700 CB 1.702 11 residues pruned to eliminate duplicates Z: 20 11.580 1.789 0.543 0.348 0.895 0.526 CB 1.268 20 residues pruned to eliminate duplicates Z: 75 45.765 2.196 0.592 0.567 0.932 0.595 CB 1.529 75 residues pruned to eliminate duplicates Z: 17 16.767 2.075 0.498 0.489 0.938 0.562 CB 1.454 17 residues pruned to eliminate duplicates Z: 17 16.357 2.041 0.589 0.472 0.875 0.688 CB 1.482 14 residues pruned to eliminate duplicates Z: 11 8.060 1.665 0.210 0.542 1.000 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 122 67.456 2.261 0.738 0.641 0.917 0.653 CB 1.490 122 residues pruned to eliminate duplicates Z: 56 28.568 2.130 0.460 0.542 0.891 0.618 CB 1.335 46 residues pruned to eliminate duplicates Z: 16 13.206 2.094 0.086 0.733 0.933 0.667 CB 1.303 16 residues pruned to eliminate duplicates Z: 89 41.978 2.176 0.465 0.553 0.886 0.682 CB 1.504 89 residues pruned to eliminate duplicates Z: 45 27.580 2.161 0.543 0.491 0.909 0.636 CB 1.384 45 residues pruned to eliminate duplicates Z: 27 18.848 2.168 0.353 0.501 0.923 0.577 CB 1.364 27 residues pruned to eliminate duplicates Z: 61 50.435 2.261 0.755 0.615 0.950 0.667 CB 1.549 61 residues pruned to eliminate duplicates Z: 19 22.711 2.237 0.463 0.600 1.000 0.667 CB 1.486 19 residues pruned to eliminate duplicates Z: 39 39.524 2.232 0.620 0.642 0.974 0.816 CB 1.595 39 residues pruned to eliminate duplicates Z: 39 40.333 2.246 0.678 0.645 0.947 0.711 CB 1.601 39 residues pruned to eliminate duplicates Z: 21 24.054 2.205 0.600 0.596 0.950 0.750 CB 1.464 21 residues pruned to eliminate duplicates Z: 37 41.990 2.324 0.604 0.652 1.000 0.722 CB 1.629 37 residues pruned to eliminate duplicates Z: 79 46.814 2.287 0.577 0.620 0.897 0.628 CB 1.463 79 residues pruned to eliminate duplicates Z: 25 21.203 1.995 0.642 0.573 0.917 0.750 CB 1.344 25 residues pruned to eliminate duplicates Z: 61 52.454 2.274 0.814 0.595 0.967 0.667 CB 1.550 61 residues pruned to eliminate duplicates Z: 85 49.251 2.207 0.600 0.581 0.952 0.655 CB 1.478 85 residues pruned to eliminate duplicates Z: 20 17.374 2.153 0.487 0.528 0.895 0.684 CB 1.354 20 residues pruned to eliminate duplicates Z: 6 2.218 1.488 0.231 0.302 0.800 0.400 CB 0.844 Z: 31 21.717 2.236 0.547 0.491 0.833 0.600 CB 1.389 31 residues pruned to eliminate duplicates Z: 24 18.345 2.117 0.469 0.517 1.000 0.609 CB 1.210 24 residues pruned to eliminate duplicates Z: 86 40.826 2.252 0.506 0.562 0.882 0.659 CB 1.393 86 residues pruned to eliminate duplicates Z: 33 22.280 2.128 0.514 0.476 0.906 0.719 CB 1.382 33 residues pruned to eliminate duplicates Z: 91 47.749 2.247 0.577 0.571 0.911 0.689 CB 1.456 91 residues pruned to eliminate duplicates Z: 87 46.082 2.265 0.571 0.586 0.895 0.616 CB 1.436 87 residues pruned to eliminate duplicates Z: 36 21.299 2.155 0.456 0.450 0.886 0.486 CB 1.363 36 residues pruned to eliminate duplicates Z: 8 14.266 2.309 0.637 0.352 1.000 0.714 CB 1.674 8 residues pruned to eliminate duplicates Z: 36 21.625 2.176 0.477 0.425 0.886 0.571 CB 1.388 36 residues pruned to eliminate duplicates Z: 92 45.560 2.213 0.558 0.593 0.890 0.626 CB 1.424 92 residues pruned to eliminate duplicates Z: 77 39.525 2.202 0.488 0.574 0.882 0.632 CB 1.461 77 residues pruned to eliminate duplicates Z: 60 46.422 2.282 0.648 0.623 0.932 0.729 CB 1.535 60 residues pruned to eliminate duplicates Z: 80 41.464 2.229 0.465 0.621 0.924 0.633 CB 1.379 80 residues pruned to eliminate duplicates Z: 49 39.779 2.269 0.581 0.667 0.896 0.604 CB 1.531 49 residues pruned to eliminate duplicates Z: 53 39.383 2.248 0.551 0.647 0.885 0.692 CB 1.543 53 residues pruned to eliminate duplicates Z: 44 36.963 2.369 0.601 0.562 0.884 0.605 CB 1.585 44 residues pruned to eliminate duplicates Z: 59 38.841 2.272 0.636 0.583 0.828 0.638 CB 1.531 59 residues pruned to eliminate duplicates Z: 68 45.997 2.265 0.632 0.620 0.910 0.687 CB 1.491 68 residues pruned to eliminate duplicates Z: 68 42.068 2.322 0.503 0.586 0.881 0.657 CB 1.540 68 residues pruned to eliminate duplicates Z: 96 51.951 2.207 0.671 0.591 0.916 0.642 CB 1.446 96 residues pruned to eliminate duplicates Z: 52 37.510 2.265 0.593 0.629 0.882 0.608 CB 1.461 52 residues pruned to eliminate duplicates Z: 20 33.047 2.330 0.563 0.761 0.947 0.684 CA 1.743 20 residues pruned to eliminate duplicates Z: 70 37.257 2.158 0.583 0.531 0.870 0.667 CB 1.465 70 residues pruned to eliminate duplicates Z: 45 43.888 2.359 0.879 0.579 0.841 0.682 CB 1.644 45 residues pruned to eliminate duplicates Z: 40 38.433 2.366 0.835 0.647 0.795 0.564 CB 1.554 40 residues pruned to eliminate duplicates Z: 37 40.243 2.247 0.835 0.628 0.917 0.611 CB 1.573 37 residues pruned to eliminate duplicates Z: 31 37.429 2.401 0.849 0.644 0.833 0.600 CB 1.616 31 residues pruned to eliminate duplicates Z: 62 50.133 2.279 0.871 0.612 0.902 0.639 CB 1.502 62 residues pruned to eliminate duplicates Z: 48 40.659 2.289 0.724 0.652 0.851 0.681 CB 1.534 48 residues pruned to eliminate duplicates Z: 62 47.256 2.291 0.837 0.578 0.869 0.623 CB 1.535 62 residues pruned to eliminate duplicates Z: 57 50.397 2.267 0.811 0.601 0.946 0.696 CB 1.574 57 residues pruned to eliminate duplicates Z: 65 42.656 2.212 0.632 0.640 0.875 0.656 CB 1.481 65 residues pruned to eliminate duplicates Z: 36 47.193 2.346 0.994 0.674 0.914 0.714 CB 1.588 36 residues pruned to eliminate duplicates Z: 45 42.380 2.359 0.935 0.553 0.841 0.705 CB 1.581 45 residues pruned to eliminate duplicates Z: 46 47.176 2.355 0.881 0.699 0.867 0.622 CB 1.528 46 residues pruned to eliminate duplicates Z: 60 50.860 2.255 0.887 0.642 0.915 0.559 CB 1.489 60 residues pruned to eliminate duplicates Z: 33 56.318 2.404 1.139 0.712 0.938 0.750 CB 1.704 33 residues pruned to eliminate duplicates Z: 37 28.035 2.197 0.626 0.532 0.917 0.500 CB 1.382 37 residues pruned to eliminate duplicates Z: 62 43.032 2.236 0.769 0.619 0.836 0.541 CB 1.489 62 residues pruned to eliminate duplicates Z: 60 43.030 2.264 0.735 0.647 0.847 0.644 CB 1.467 60 residues pruned to eliminate duplicates Z: 78 47.342 2.225 0.711 0.569 0.896 0.610 CB 1.479 78 residues pruned to eliminate duplicates Z: 36 44.156 2.297 1.037 0.654 0.857 0.657 CB 1.613 36 residues pruned to eliminate duplicates Z: 42 38.605 2.259 0.875 0.644 0.878 0.659 CB 1.417 42 residues pruned to eliminate duplicates Z: 63 47.994 2.240 0.793 0.621 0.919 0.565 CB 1.473 63 residues pruned to eliminate duplicates Z: 65 49.629 2.220 0.799 0.626 0.906 0.609 CB 1.522 65 residues pruned to eliminate duplicates Z: 64 45.449 2.253 0.756 0.609 0.889 0.667 CB 1.468 64 residues pruned to eliminate duplicates Z: 30 21.663 2.064 0.515 0.548 0.897 0.621 CB 1.369 30 residues pruned to eliminate duplicates Z: 43 46.861 2.339 0.972 0.682 0.881 0.548 CB 1.506 43 residues pruned to eliminate duplicates Z: 61 48.315 2.270 0.697 0.613 0.933 0.700 CB 1.558 61 residues pruned to eliminate duplicates Z: 77 52.429 2.223 0.725 0.604 0.947 0.671 CB 1.500 77 residues pruned to eliminate duplicates Z: 41 45.611 2.327 0.882 0.609 0.925 0.650 CB 1.605 41 residues pruned to eliminate duplicates Z: 60 55.379 2.298 0.838 0.632 0.966 0.695 CB 1.561 60 residues pruned to eliminate duplicates Z: 47 45.131 2.250 0.904 0.582 0.891 0.674 CB 1.610 47 residues pruned to eliminate duplicates Z: 25 30.342 2.261 0.760 0.563 0.875 0.667 CB 1.673 25 residues pruned to eliminate duplicates Z: 62 49.188 2.264 0.819 0.592 0.918 0.672 CB 1.524 62 residues pruned to eliminate duplicates Z: 60 58.940 2.315 0.883 0.627 0.983 0.729 CB 1.588 67 residues pruned to eliminate duplicates Z: 12 27.721 2.162 0.924 0.905 0.909 0.636 CA 1.573 12 residues pruned to eliminate duplicates Z: 46 54.312 2.274 0.996 0.619 0.956 0.778 CB 1.668 45 residues pruned to eliminate duplicates Z: 12 27.112 2.163 0.841 0.908 0.909 0.727 CA 1.603 12 residues pruned to eliminate duplicates Z: 61 51.680 2.282 0.804 0.624 0.950 0.667 CB 1.518 61 residues pruned to eliminate duplicates Z: 61 47.744 2.263 0.776 0.589 0.950 0.683 CB 1.483 61 residues pruned to eliminate duplicates Z: 75 58.276 2.272 0.859 0.585 0.973 0.703 CB 1.520 75 residues pruned to eliminate duplicates Z: 42 43.671 2.300 0.872 0.604 0.902 0.634 CB 1.590 42 residues pruned to eliminate duplicates Z: 61 54.361 2.268 0.850 0.621 0.983 0.733 CB 1.518 61 residues pruned to eliminate duplicates Z: 44 47.358 2.289 0.986 0.593 0.907 0.674 CB 1.602 44 residues pruned to eliminate duplicates Z: 47 45.794 2.216 0.905 0.612 0.935 0.674 CB 1.539 47 residues pruned to eliminate duplicates Z: 16 28.973 2.142 1.048 0.783 1.000 0.733 CB 1.329 16 residues pruned to eliminate duplicates Z: 75 53.515 2.272 0.736 0.582 0.946 0.730 CB 1.541 75 residues pruned to eliminate duplicates Z: 26 24.578 2.168 0.580 0.573 0.960 0.520 CB 1.394 26 residues pruned to eliminate duplicates Z: 13 27.224 2.242 0.741 0.889 1.000 0.917 CB 1.450 13 residues pruned to eliminate duplicates Z: 25 27.651 2.191 0.818 0.588 0.958 0.750 CB 1.359 25 residues pruned to eliminate duplicates Z: 13 25.148 2.324 0.621 0.853 1.000 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 43 41.800 2.234 0.777 0.575 0.952 0.667 CB 1.587 43 residues pruned to eliminate duplicates Z: 23 26.128 2.255 0.491 0.625 1.000 0.773 CB 1.472 23 residues pruned to eliminate duplicates Z: 17 26.030 2.266 0.724 0.668 0.938 0.812 CB 1.522 17 residues pruned to eliminate duplicates Z: 24 26.632 2.257 0.678 0.578 0.957 0.739 CB 1.422 24 residues pruned to eliminate duplicates Z: 59 50.920 2.257 0.801 0.604 0.966 0.707 CB 1.543 59 residues pruned to eliminate duplicates Z: 59 50.063 2.247 0.793 0.599 0.948 0.741 CB 1.565 59 residues pruned to eliminate duplicates Z: 26 29.537 2.166 0.763 0.567 1.000 0.600 CB 1.450 26 residues pruned to eliminate duplicates Z: 43 41.473 2.182 0.819 0.564 0.976 0.619 CB 1.553 43 residues pruned to eliminate duplicates Z: 24 30.563 2.268 0.720 0.601 1.000 0.783 CB 1.484 24 residues pruned to eliminate duplicates Z: 40 38.560 2.238 0.757 0.538 0.949 0.538 CB 1.595 40 residues pruned to eliminate duplicates Z: 40 33.590 2.307 0.605 0.586 0.897 0.667 CB 1.491 40 residues pruned to eliminate duplicates Z: 55 35.233 2.240 0.513 0.617 0.870 0.648 CB 1.455 55 residues pruned to eliminate duplicates Z: 51 40.816 2.314 0.616 0.655 0.920 0.660 CB 1.453 51 residues pruned to eliminate duplicates Z: 40 32.546 2.270 0.562 0.611 0.897 0.718 CB 1.474 40 residues pruned to eliminate duplicates Z: 36 37.197 2.389 0.694 0.640 0.857 0.771 CB 1.590 36 residues pruned to eliminate duplicates Z: 35 30.737 2.275 0.833 0.518 0.853 0.647 CB 1.455 35 residues pruned to eliminate duplicates Z: 51 42.024 2.318 0.779 0.676 0.860 0.700 CB 1.426 51 residues pruned to eliminate duplicates Z: 51 41.337 2.273 0.687 0.658 0.920 0.640 CB 1.431 51 residues pruned to eliminate duplicates Z: 37 41.351 2.379 0.830 0.663 0.889 0.750 CB 1.531 37 residues pruned to eliminate duplicates Z: 54 38.321 2.241 0.745 0.641 0.849 0.623 CB 1.390 54 residues pruned to eliminate duplicates Z: 50 42.891 2.296 0.711 0.682 0.878 0.592 CB 1.503 50 residues pruned to eliminate duplicates Z: 51 44.249 2.299 0.820 0.668 0.880 0.660 CB 1.455 51 residues pruned to eliminate duplicates Z: 36 45.950 2.413 0.889 0.671 0.943 0.629 CB 1.543 36 residues pruned to eliminate duplicates Z: 36 47.329 2.405 0.999 0.667 0.914 0.629 CB 1.560 36 residues pruned to eliminate duplicates Z: 37 44.921 2.360 0.978 0.657 0.889 0.611 CB 1.560 37 residues pruned to eliminate duplicates Z: 36 45.209 2.423 1.006 0.656 0.886 0.714 CB 1.535 36 residues pruned to eliminate duplicates Z: 52 46.671 2.282 0.871 0.669 0.902 0.608 CB 1.452 52 residues pruned to eliminate duplicates Z: 50 47.327 2.233 0.903 0.623 0.959 0.571 CB 1.477 50 residues pruned to eliminate duplicates Z: 52 45.870 2.290 0.822 0.667 0.922 0.549 CB 1.431 52 residues pruned to eliminate duplicates Z: 48 48.284 2.276 0.924 0.694 0.936 0.489 CB 1.439 48 residues pruned to eliminate duplicates Z: 37 47.305 2.343 1.109 0.642 0.944 0.556 CB 1.479 37 residues pruned to eliminate duplicates Z: 34 51.929 2.440 1.094 0.720 0.879 0.606 CB 1.650 34 residues pruned to eliminate duplicates Z: 52 45.534 2.277 0.881 0.658 0.922 0.608 CB 1.394 52 residues pruned to eliminate duplicates Z: 51 46.663 2.298 0.919 0.656 0.880 0.660 CB 1.470 51 residues pruned to eliminate duplicates Z: 50 50.306 2.320 0.965 0.690 0.898 0.531 CB 1.476 50 residues pruned to eliminate duplicates Z: 36 49.908 2.394 1.081 0.679 0.914 0.571 CB 1.571 36 residues pruned to eliminate duplicates Z: 64 45.328 2.250 0.778 0.567 0.905 0.556 CB 1.479 62 residues pruned to eliminate duplicates Z: 6 9.994 1.739 1.426 0.452 0.800 0.400 CA 1.391 Z: 6 4.525 1.694 0.581 0.467 0.800 0.800 CA 0.977 6 residues pruned to eliminate duplicates Z: 51 45.415 2.286 0.941 0.684 0.880 0.560 CB 1.389 51 residues pruned to eliminate duplicates Z: 56 42.841 2.191 0.932 0.620 0.873 0.618 CB 1.396 56 residues pruned to eliminate duplicates Z: 50 47.108 2.331 0.909 0.668 0.878 0.531 CB 1.476 56 residues pruned to eliminate duplicates Z: 25 21.784 2.133 0.568 0.559 0.875 0.583 CB 1.435 25 residues pruned to eliminate duplicates Z: 94 52.787 2.195 0.760 0.594 0.882 0.602 CB 1.470 94 residues pruned to eliminate duplicates Z: 50 52.190 2.299 0.965 0.697 0.918 0.510 CB 1.501 50 residues pruned to eliminate duplicates Z: 52 41.253 2.244 0.869 0.585 0.882 0.510 CB 1.439 52 residues pruned to eliminate duplicates Z: 45 40.610 2.322 0.980 0.588 0.864 0.455 CB 1.417 45 residues pruned to eliminate duplicates Z: 51 42.127 2.269 0.894 0.629 0.860 0.520 CB 1.428 51 residues pruned to eliminate duplicates Z: 25 20.710 2.126 0.661 0.527 0.833 0.625 CB 1.399 25 residues pruned to eliminate duplicates Z: 58 46.530 2.259 0.863 0.676 0.895 0.632 CB 1.391 58 residues pruned to eliminate duplicates Z: 47 43.197 2.246 0.992 0.658 0.870 0.609 CB 1.414 47 residues pruned to eliminate duplicates Z: 52 43.851 2.251 0.987 0.642 0.882 0.588 CB 1.362 52 residues pruned to eliminate duplicates Z: 22 18.738 2.169 0.507 0.557 0.905 0.476 CB 1.308 22 residues pruned to eliminate duplicates Z: 35 24.750 2.151 0.562 0.519 0.824 0.588 CB 1.505 34 residues pruned to eliminate duplicates Z: 14 12.671 1.850 0.675 0.657 0.692 0.462 CB 1.416 14 residues pruned to eliminate duplicates Z: 71 51.287 2.251 0.885 0.599 0.886 0.600 CB 1.484 71 residues pruned to eliminate duplicates Z: 63 48.816 2.304 0.795 0.631 0.887 0.661 CB 1.494 63 residues pruned to eliminate duplicates Z: 18 16.134 2.145 0.446 0.450 0.824 0.706 CB 1.613 18 residues pruned to eliminate duplicates Z: 16 21.154 2.256 0.712 0.438 0.933 0.800 CB 1.615 17 residues pruned to eliminate duplicates Z: 9 15.477 1.896 0.758 0.644 1.000 0.750 CB 1.434 9 residues pruned to eliminate duplicates Z: 64 54.453 2.271 0.902 0.661 0.905 0.571 CB 1.512 64 residues pruned to eliminate duplicates Z: 64 48.544 2.249 0.770 0.595 0.905 0.540 CB 1.550 65 residues pruned to eliminate duplicates Z: 7 5.560 1.796 0.247 0.648 0.833 0.500 CB 1.058 7 residues pruned to eliminate duplicates Z: 17 19.713 2.160 0.720 0.461 0.812 0.562 CB 1.698 17 residues pruned to eliminate duplicates Z: 18 19.979 2.146 0.589 0.427 0.882 0.529 CB 1.738 18 residues pruned to eliminate duplicates Z: 6 4.056 2.121 0.318 0.454 0.800 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 53 48.426 2.295 0.682 0.589 0.904 0.712 CB 1.767 53 residues pruned to eliminate duplicates Z: 60 50.520 2.349 0.688 0.570 0.915 0.746 CB 1.695 60 residues pruned to eliminate duplicates Z: 53 45.786 2.337 0.641 0.564 0.904 0.673 CB 1.722 53 residues pruned to eliminate duplicates Z: 78 54.428 2.306 0.693 0.574 0.896 0.662 CB 1.651 78 residues pruned to eliminate duplicates Z: 42 41.555 2.326 0.604 0.585 0.951 0.707 CB 1.685 42 residues pruned to eliminate duplicates Z: 66 50.835 2.313 0.662 0.590 0.923 0.662 CB 1.630 66 residues pruned to eliminate duplicates Z: 37 46.878 2.361 0.680 0.650 0.972 0.778 CB 1.762 37 residues pruned to eliminate duplicates Z: 64 51.636 2.335 0.675 0.598 0.937 0.730 CB 1.617 64 residues pruned to eliminate duplicates Z: 56 51.441 2.324 0.744 0.577 0.945 0.709 CB 1.681 56 residues pruned to eliminate duplicates Z: 45 49.963 2.350 0.727 0.617 0.955 0.682 CB 1.741 45 residues pruned to eliminate duplicates Z: 48 41.687 2.247 0.717 0.576 0.894 0.702 CB 1.640 48 residues pruned to eliminate duplicates Z: 57 44.732 2.302 0.649 0.563 0.893 0.661 CB 1.659 40 residues pruned to eliminate duplicates Z: 14 27.113 2.042 0.720 0.851 1.000 0.692 CA 1.585 14 residues pruned to eliminate duplicates Z: 37 43.155 2.350 0.620 0.642 0.917 0.639 CB 1.804 37 residues pruned to eliminate duplicates Z: 40 47.246 2.384 0.656 0.633 0.974 0.667 CB 1.735 40 residues pruned to eliminate duplicates Z: 41 44.449 2.360 0.643 0.620 0.950 0.675 CB 1.704 41 residues pruned to eliminate duplicates Z: 44 43.383 2.320 0.650 0.597 0.930 0.698 CB 1.693 44 residues pruned to eliminate duplicates Z: 37 47.245 2.331 0.787 0.636 0.944 0.694 CB 1.763 37 residues pruned to eliminate duplicates Z: 27 39.987 2.433 0.721 0.592 0.962 0.769 CB 1.784 27 residues pruned to eliminate duplicates Z: 49 47.309 2.371 0.808 0.604 0.896 0.646 CB 1.612 49 residues pruned to eliminate duplicates Z: 41 47.364 2.376 0.744 0.630 0.950 0.725 CB 1.683 41 residues pruned to eliminate duplicates Z: 53 46.880 2.325 0.661 0.573 0.904 0.654 CB 1.736 53 residues pruned to eliminate duplicates Z: 8 13.006 2.078 0.582 0.531 1.000 0.571 CA 1.450 8 residues pruned to eliminate duplicates Z: 66 54.055 2.317 0.842 0.592 0.908 0.615 CB 1.585 66 residues pruned to eliminate duplicates Z: 36 38.365 2.229 0.835 0.559 0.914 0.600 CB 1.638 36 residues pruned to eliminate duplicates Z: 54 38.272 2.259 0.557 0.525 0.887 0.642 CB 1.644 54 residues pruned to eliminate duplicates Z: 91 58.842 2.300 0.703 0.594 0.900 0.644 CB 1.609 91 residues pruned to eliminate duplicates Z: 21 40.417 2.350 0.999 0.659 0.950 0.850 CB 1.748 21 residues pruned to eliminate duplicates Z: 27 42.871 2.435 0.978 0.595 0.962 0.731 CB 1.658 27 residues pruned to eliminate duplicates Z: 37 45.310 2.329 0.708 0.644 0.972 0.750 CB 1.708 37 residues pruned to eliminate duplicates Z: 59 39.864 2.262 0.628 0.522 0.897 0.655 CB 1.550 59 residues pruned to eliminate duplicates Z: 84 51.213 2.275 0.656 0.534 0.892 0.590 CB 1.619 68 residues pruned to eliminate duplicates Z: 13 26.295 2.211 0.793 0.828 0.833 0.750 CB 1.730 13 residues pruned to eliminate duplicates Z: 55 40.352 2.291 0.596 0.532 0.870 0.722 CB 1.672 55 residues pruned to eliminate duplicates Z: 36 44.237 2.320 0.755 0.602 0.914 0.657 CB 1.822 36 residues pruned to eliminate duplicates Z: 38 45.085 2.343 0.695 0.623 0.946 0.730 CB 1.757 38 residues pruned to eliminate duplicates Z: 57 53.289 2.346 0.827 0.564 0.929 0.679 CB 1.682 57 residues pruned to eliminate duplicates Z: 76 57.168 2.328 0.768 0.568 0.907 0.627 CB 1.657 76 residues pruned to eliminate duplicates Z: 57 40.558 2.214 0.733 0.471 0.946 0.679 CB 1.537 57 residues pruned to eliminate duplicates Z: 75 48.387 2.247 0.726 0.556 0.878 0.541 CB 1.563 75 residues pruned to eliminate duplicates Z: 58 54.352 2.336 0.759 0.610 0.947 0.632 CB 1.667 58 residues pruned to eliminate duplicates Z: 11 9.349 2.005 0.724 0.264 1.000 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 64 55.008 2.341 0.814 0.592 0.937 0.524 CB 1.596 64 residues pruned to eliminate duplicates Z: 114 66.005 2.305 0.755 0.587 0.903 0.602 CB 1.565 114 residues pruned to eliminate duplicates Z: 63 49.563 2.305 0.755 0.537 0.935 0.629 CB 1.604 63 residues pruned to eliminate duplicates Z: 65 55.574 2.333 0.843 0.600 0.906 0.609 CB 1.621 65 residues pruned to eliminate duplicates Z: 105 65.116 2.283 0.760 0.625 0.923 0.663 CB 1.531 105 residues pruned to eliminate duplicates Z: 51 43.007 2.274 0.890 0.536 0.900 0.580 CB 1.518 51 residues pruned to eliminate duplicates Z: 61 61.403 2.348 0.953 0.624 0.933 0.567 CB 1.648 61 residues pruned to eliminate duplicates Z: 59 52.952 2.308 0.736 0.604 0.931 0.690 CB 1.688 59 residues pruned to eliminate duplicates Z: 63 53.080 2.299 0.768 0.602 0.935 0.661 CB 1.610 63 residues pruned to eliminate duplicates Z: 65 52.957 2.320 0.794 0.597 0.938 0.688 CB 1.548 65 residues pruned to eliminate duplicates Z: 61 47.365 2.244 0.792 0.597 0.900 0.700 CB 1.540 61 residues pruned to eliminate duplicates Z: 20 24.620 2.226 0.654 0.656 0.895 0.632 CB 1.483 20 residues pruned to eliminate duplicates Z: 76 54.917 2.242 0.825 0.561 0.920 0.667 CB 1.587 76 residues pruned to eliminate duplicates Z: 23 25.222 2.216 0.713 0.595 0.864 0.591 CB 1.497 23 residues pruned to eliminate duplicates Z: 74 59.817 2.322 0.825 0.599 0.932 0.712 CB 1.613 74 residues pruned to eliminate duplicates Z: 67 58.458 2.292 0.882 0.607 0.924 0.652 CB 1.630 67 residues pruned to eliminate duplicates Z: 57 54.513 2.267 0.897 0.600 0.929 0.661 CB 1.659 57 residues pruned to eliminate duplicates Z: 19 22.059 2.205 0.708 0.657 0.833 0.667 CB 1.433 19 residues pruned to eliminate duplicates Z: 19 28.609 2.221 0.813 0.597 0.944 0.667 CB 1.617 19 residues pruned to eliminate duplicates Z: 24 22.884 2.176 0.713 0.564 0.826 0.522 CB 1.457 24 residues pruned to eliminate duplicates Z: 26 24.048 2.139 0.653 0.546 0.880 0.680 CB 1.477 26 residues pruned to eliminate duplicates Z: 62 54.172 2.315 0.847 0.596 0.918 0.721 CB 1.612 62 residues pruned to eliminate duplicates Z: 6 2.389 1.666 0.100 0.298 0.800 0.000 CB 0.913 6 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 89 B: 41 C: 118 CC for partial structure against native data = 39.41 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.425, Connect. = 0.756 for dens.mod. cycle 1 = 0.307, Contrast = 0.485, Connect. = 0.780 for dens.mod. cycle 2 = 0.308, Contrast = 0.612, Connect. = 0.817 for dens.mod. cycle 3 = 0.307, Contrast = 0.617, Connect. = 0.819 for dens.mod. cycle 4 = 0.307, Contrast = 0.633, Connect. = 0.821 for dens.mod. cycle 5 = 0.307, Contrast = 0.637, Connect. = 0.823 for dens.mod. cycle 6 = 0.307, Contrast = 0.645, Connect. = 0.824 for dens.mod. cycle 7 = 0.307, Contrast = 0.647, Connect. = 0.825 for dens.mod. cycle 8 = 0.307, Contrast = 0.652, Connect. = 0.826 for dens.mod. cycle 9 TimeTaking 102.45