null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:54:16 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: ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.ins Phases from ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.phi Native data from ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.hkl Listing output to ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.lst Phases output to ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 34433 Reflections read from file ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.phi 34433 Reflections read from file ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.hkl 34433 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000326h^2 +0.000129k^2 -0.000101l^2 +0.000000kl +0.000000hl +0.000000hk 616 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 45 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.728 = 0.300, Contrast = 0.361, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.757, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.777, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.787, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.797, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1459 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 36.158 2.050 1.164 0.789 0.900 0.633 CB 1.283 B: 75 52.290 2.209 0.932 0.578 0.905 0.581 CB 1.460 C: 52 42.952 2.044 0.999 0.658 0.941 0.686 CB 1.351 47 residues pruned to eliminate duplicates D: 104 57.529 2.184 0.943 0.533 0.913 0.621 CB 1.417 84 residues pruned to eliminate duplicates E: 18 22.849 2.214 1.093 0.423 0.882 0.529 CB 1.469 F: 12 24.094 2.185 1.474 0.405 0.909 0.545 CB 1.633 12 residues pruned to eliminate duplicates G: 65 51.411 2.254 0.887 0.577 0.922 0.625 CB 1.522 H: 50 36.156 2.205 0.893 0.474 0.898 0.571 CB 1.415 40 residues pruned to eliminate duplicates I: 33 37.723 1.989 1.124 0.774 0.938 0.625 CB 1.321 31 residues pruned to eliminate duplicates J: 81 62.752 2.255 1.011 0.581 0.963 0.688 CB 1.488 75 residues pruned to eliminate duplicates K: 21 27.124 2.219 0.505 0.661 0.950 0.650 CB 1.647 21 residues pruned to eliminate duplicates L: 41 35.127 2.194 0.801 0.641 0.900 0.750 CB 1.368 13 residues pruned to eliminate duplicates M: 45 45.777 2.297 1.043 0.543 0.886 0.659 CB 1.591 45 residues pruned to eliminate duplicates N: 10 29.170 2.210 1.294 0.794 0.889 0.444 CB 1.667 10 residues pruned to eliminate duplicates O: 33 28.787 2.107 0.521 0.656 0.938 0.562 CB 1.465 33 residues pruned to eliminate duplicates P: 53 47.132 2.198 1.088 0.641 0.885 0.635 CB 1.411 53 residues pruned to eliminate duplicates Q: 22 44.601 2.384 1.227 0.777 0.952 0.762 CB 1.508 22 residues pruned to eliminate duplicates R: 10 25.102 2.437 1.094 0.540 0.889 0.889 CB 1.773 10 residues pruned to eliminate duplicates S: 14 37.478 2.332 1.042 0.915 1.000 0.692 CB 1.543 14 residues pruned to eliminate duplicates T: 10 23.286 2.030 1.061 0.818 0.889 0.444 CA 1.584 10 residues pruned to eliminate duplicates U: 19 19.493 2.091 0.826 0.469 0.778 0.667 CB 1.596 19 residues pruned to eliminate duplicates V: 55 49.526 2.259 1.002 0.606 0.926 0.704 CB 1.455 55 residues pruned to eliminate duplicates W: 6 8.100 1.771 0.411 0.785 0.800 0.600 N 1.410 6 residues pruned to eliminate duplicates X: 18 38.278 2.195 1.394 0.855 0.941 0.765 CB 1.386 18 residues pruned to eliminate duplicates Y: 10 10.737 2.172 0.633 0.357 0.778 0.556 CB 1.514 10 residues pruned to eliminate duplicates Z: 21 28.035 1.956 0.804 0.911 1.000 0.700 CB 1.259 21 residues pruned to eliminate duplicates Z: 31 25.614 2.090 0.763 0.607 0.833 0.533 CB 1.376 31 residues pruned to eliminate duplicates Z: 8 21.469 2.300 0.467 0.914 1.000 1.000 CB 1.700 8 residues pruned to eliminate duplicates Z: 22 28.684 1.924 1.013 0.874 0.952 0.810 CB 1.235 22 residues pruned to eliminate duplicates Z: 11 24.064 1.924 0.967 0.879 1.000 0.600 CB 1.459 11 residues pruned to eliminate duplicates Z: 20 28.303 1.986 0.929 0.892 0.947 0.526 CB 1.284 20 residues pruned to eliminate duplicates Z: 18 35.003 2.112 1.074 0.846 1.000 0.824 CB 1.440 18 residues pruned to eliminate duplicates Z: 10 20.890 2.269 0.538 0.903 1.000 0.889 CB 1.422 10 residues pruned to eliminate duplicates Z: 30 41.120 2.183 1.079 0.780 0.966 0.724 CB 1.362 30 residues pruned to eliminate duplicates Z: 15 17.413 2.005 0.788 0.451 1.000 0.286 CB 1.364 15 residues pruned to eliminate duplicates Z: 25 22.190 2.110 0.870 0.458 0.875 0.583 CB 1.370 25 residues pruned to eliminate duplicates Z: 77 59.425 2.234 1.033 0.565 0.947 0.671 CB 1.488 80 residues pruned to eliminate duplicates Z: 10 30.307 2.241 1.137 0.903 1.000 0.889 CB 1.503 10 residues pruned to eliminate duplicates Z: 10 31.830 2.266 1.174 0.890 1.000 0.778 CB 1.549 10 residues pruned to eliminate duplicates Z: 6 3.824 1.624 0.843 0.443 1.000 0.600 N 0.606 Z: 63 45.577 2.239 0.807 0.584 0.887 0.613 CB 1.488 63 residues pruned to eliminate duplicates Z: 27 18.466 1.929 0.906 0.367 0.846 0.577 CB 1.342 27 residues pruned to eliminate duplicates Z: 21 32.470 1.970 0.983 0.929 1.000 0.750 CB 1.301 21 residues pruned to eliminate duplicates Z: 58 48.787 2.309 0.878 0.530 0.947 0.561 CB 1.528 58 residues pruned to eliminate duplicates Z: 14 20.523 2.024 1.034 0.628 0.846 0.692 CB 1.449 14 residues pruned to eliminate duplicates Z: 113 67.133 2.179 0.902 0.644 0.920 0.634 CB 1.454 113 residues pruned to eliminate duplicates Z: 67 43.395 2.171 0.859 0.545 0.864 0.545 CB 1.466 67 residues pruned to eliminate duplicates Z: 82 52.849 2.214 0.878 0.584 0.877 0.593 CB 1.486 82 residues pruned to eliminate duplicates Z: 6 7.422 1.901 0.895 0.479 1.000 0.600 CB 0.941 Z: 40 37.632 2.162 0.909 0.688 0.923 0.641 CB 1.331 40 residues pruned to eliminate duplicates Z: 20 24.546 1.969 0.621 0.917 1.000 0.737 CB 1.245 20 residues pruned to eliminate duplicates Z: 51 48.263 2.245 1.025 0.647 0.920 0.640 CB 1.423 51 residues pruned to eliminate duplicates Z: 7 12.118 1.893 1.176 0.535 0.833 0.667 CB 1.392 7 residues pruned to eliminate duplicates Z: 21 32.599 2.118 0.859 0.885 1.000 0.850 CB 1.337 21 residues pruned to eliminate duplicates Z: 11 19.535 2.103 0.264 0.935 1.000 1.000 CA 1.618 11 residues pruned to eliminate duplicates Z: 14 16.048 1.892 0.263 0.835 1.000 0.615 CA 1.395 14 residues pruned to eliminate duplicates Z: 39 43.911 2.298 1.133 0.553 0.921 0.658 CB 1.498 39 residues pruned to eliminate duplicates Z: 11 21.060 2.039 0.834 0.826 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates Z: 83 56.662 2.241 0.916 0.585 0.902 0.659 CB 1.489 83 residues pruned to eliminate duplicates Z: 21 36.076 2.118 1.097 0.865 1.000 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 11 28.385 2.162 1.184 0.915 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates Z: 24 33.032 2.243 1.281 0.588 0.870 0.609 CB 1.423 24 residues pruned to eliminate duplicates Z: 12 17.624 2.063 0.177 0.929 1.000 0.909 CA 1.531 12 residues pruned to eliminate duplicates Z: 16 36.323 2.117 1.069 0.920 1.000 0.933 CB 1.507 16 residues pruned to eliminate duplicates Z: 12 17.762 2.057 0.201 0.916 1.000 0.818 CA 1.531 12 residues pruned to eliminate duplicates Z: 78 49.640 2.181 0.830 0.576 0.909 0.597 CB 1.449 78 residues pruned to eliminate duplicates Z: 33 18.205 1.987 0.471 0.565 0.812 0.562 CB 1.273 33 residues pruned to eliminate duplicates Z: 12 23.905 2.094 1.121 0.780 1.000 0.818 CB 1.269 12 residues pruned to eliminate duplicates Z: 59 47.902 2.303 0.921 0.521 0.897 0.569 CB 1.553 59 residues pruned to eliminate duplicates Z: 28 23.597 1.967 0.498 0.649 0.926 0.667 CB 1.448 28 residues pruned to eliminate duplicates Z: 83 57.405 2.165 1.112 0.565 0.927 0.683 CB 1.405 83 residues pruned to eliminate duplicates Z: 11 18.811 2.116 0.248 0.915 1.000 0.900 CA 1.592 11 residues pruned to eliminate duplicates Z: 33 34.767 1.963 1.102 0.760 0.938 0.656 CB 1.261 33 residues pruned to eliminate duplicates Z: 8 9.399 1.637 0.634 0.668 0.857 0.857 CB 1.327 Z: 9 26.786 2.337 0.919 0.911 1.000 0.750 CB 1.497 9 residues pruned to eliminate duplicates Z: 11 24.058 2.117 0.881 0.824 0.900 0.800 CA 1.604 11 residues pruned to eliminate duplicates Z: 82 55.222 2.276 0.874 0.551 0.864 0.593 CB 1.584 82 residues pruned to eliminate duplicates Z: 41 36.519 2.215 1.058 0.432 0.925 0.525 CB 1.470 41 residues pruned to eliminate duplicates Z: 16 19.120 2.063 1.044 0.442 0.867 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 11 32.470 2.261 1.210 0.931 0.900 0.600 CB 1.596 11 residues pruned to eliminate duplicates Z: 11 23.271 2.125 0.474 0.911 1.000 0.800 CA 1.665 11 residues pruned to eliminate duplicates Z: 22 26.614 1.893 0.778 0.909 1.000 0.857 CB 1.224 22 residues pruned to eliminate duplicates Z: 14 12.405 1.728 0.126 0.885 1.000 0.769 CA 1.277 14 residues pruned to eliminate duplicates Z: 18 36.332 2.127 1.070 0.840 1.000 0.765 CB 1.494 18 residues pruned to eliminate duplicates Z: 30 33.356 2.110 0.913 0.762 0.966 0.759 CB 1.259 30 residues pruned to eliminate duplicates Z: 18 20.673 1.947 1.027 0.371 1.000 0.412 CB 1.458 18 residues pruned to eliminate duplicates Z: 78 44.154 2.106 0.876 0.501 0.909 0.610 CB 1.400 66 residues pruned to eliminate duplicates Z: 89 54.113 2.223 1.000 0.522 0.875 0.568 CB 1.451 89 residues pruned to eliminate duplicates Z: 62 51.113 2.260 0.955 0.578 0.934 0.705 CB 1.470 62 residues pruned to eliminate duplicates Z: 86 54.725 2.198 1.013 0.552 0.894 0.671 CB 1.427 86 residues pruned to eliminate duplicates Z: 30 44.437 2.180 1.234 0.784 0.966 0.724 CB 1.366 30 residues pruned to eliminate duplicates Z: 31 41.792 2.079 1.081 0.817 0.967 0.733 CB 1.386 31 residues pruned to eliminate duplicates Z: 11 15.974 2.100 0.959 0.426 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 58 41.915 1.998 0.798 0.729 0.965 0.702 CB 1.303 58 residues pruned to eliminate duplicates Z: 20 25.858 1.955 0.725 0.897 1.000 0.632 CB 1.259 20 residues pruned to eliminate duplicates Z: 76 50.835 2.212 0.988 0.570 0.893 0.640 CB 1.397 76 residues pruned to eliminate duplicates Z: 40 26.285 2.062 0.540 0.542 0.872 0.615 CB 1.460 40 residues pruned to eliminate duplicates Z: 8 10.707 1.616 0.445 0.742 1.000 0.714 N 1.395 8 residues pruned to eliminate duplicates Z: 12 20.399 1.920 0.626 0.897 1.000 0.818 CA 1.410 12 residues pruned to eliminate duplicates Z: 25 19.410 2.117 0.858 0.411 0.792 0.458 CB 1.397 25 residues pruned to eliminate duplicates Z: 21 26.089 2.180 0.743 0.598 0.900 0.700 CB 1.554 21 residues pruned to eliminate duplicates Z: 18 31.376 2.182 1.064 0.840 0.941 0.824 CB 1.339 18 residues pruned to eliminate duplicates Z: 21 18.208 1.976 0.929 0.474 0.800 0.700 CB 1.370 21 residues pruned to eliminate duplicates Z: 8 10.997 1.642 0.835 0.730 0.857 0.857 CB 1.308 8 residues pruned to eliminate duplicates Z: 79 51.146 2.153 1.040 0.560 0.910 0.679 CB 1.366 79 residues pruned to eliminate duplicates Z: 18 15.658 1.955 0.916 0.475 0.765 0.529 CB 1.360 18 residues pruned to eliminate duplicates Z: 20 22.933 1.948 0.510 0.912 1.000 0.895 CB 1.267 20 residues pruned to eliminate duplicates Z: 70 52.110 2.229 0.893 0.595 0.913 0.594 CB 1.488 70 residues pruned to eliminate duplicates Z: 89 48.792 2.136 0.975 0.532 0.852 0.602 CB 1.402 89 residues pruned to eliminate duplicates Z: 6 8.366 1.962 0.342 0.836 0.800 0.600 CB 1.330 6 residues pruned to eliminate duplicates Z: 14 22.193 1.917 0.648 0.830 1.000 0.615 CA 1.464 14 residues pruned to eliminate duplicates Z: 29 21.071 1.937 0.967 0.432 0.821 0.571 CB 1.365 24 residues pruned to eliminate duplicates Z: 39 38.933 2.235 1.225 0.505 0.895 0.632 CB 1.412 39 residues pruned to eliminate duplicates Z: 21 25.983 1.953 0.642 0.921 1.000 0.700 CB 1.276 21 residues pruned to eliminate duplicates Z: 8 16.447 1.946 0.911 0.739 1.000 0.429 CB 1.350 8 residues pruned to eliminate duplicates Z: 11 20.243 2.112 0.365 0.908 1.000 0.800 CB 1.577 11 residues pruned to eliminate duplicates Z: 76 51.225 2.191 1.019 0.581 0.893 0.573 CB 1.385 76 residues pruned to eliminate duplicates Z: 32 26.323 2.080 1.108 0.433 0.871 0.581 CB 1.326 30 residues pruned to eliminate duplicates Z: 7 19.823 1.804 1.455 0.823 1.000 0.333 CA 1.382 7 residues pruned to eliminate duplicates Z: 13 20.830 2.067 1.026 0.666 0.833 0.833 CB 1.477 13 residues pruned to eliminate duplicates Z: 11 10.980 2.034 0.753 0.302 0.800 0.400 CB 1.518 Z: 14 14.464 1.792 0.258 0.831 1.000 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 16 17.901 2.007 0.836 0.486 0.933 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 32 36.655 2.030 1.096 0.774 0.935 0.581 CB 1.299 32 residues pruned to eliminate duplicates Z: 13 12.112 1.687 0.348 0.893 0.917 0.583 CA 1.205 13 residues pruned to eliminate duplicates Z: 68 45.288 2.190 0.858 0.593 0.881 0.582 CB 1.413 68 residues pruned to eliminate duplicates Z: 20 27.167 2.076 0.671 0.854 1.000 0.789 CB 1.327 20 residues pruned to eliminate duplicates Z: 6 8.014 1.672 0.531 0.816 1.000 0.800 CA 1.064 6 residues pruned to eliminate duplicates Z: 19 14.693 1.938 0.731 0.380 1.000 0.611 CB 1.172 30 residues pruned to eliminate duplicates Z: 12 22.645 2.092 0.419 0.937 1.000 0.727 CB 1.601 12 residues pruned to eliminate duplicates Z: 7 9.137 1.777 0.448 0.876 1.000 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 79 61.588 2.289 1.011 0.588 0.897 0.615 CB 1.551 79 residues pruned to eliminate duplicates Z: 12 15.751 1.880 0.363 0.878 1.000 0.909 CA 1.344 12 residues pruned to eliminate duplicates Z: 26 23.675 2.023 0.925 0.454 0.880 0.560 CB 1.447 26 residues pruned to eliminate duplicates Z: 24 27.441 2.198 1.035 0.443 0.913 0.478 CB 1.485 24 residues pruned to eliminate duplicates Z: 11 5.090 1.782 0.373 0.264 0.700 0.300 CB 1.231 11 residues pruned to eliminate duplicates Z: 32 33.528 2.011 0.919 0.773 0.935 0.710 CB 1.310 32 residues pruned to eliminate duplicates Z: 45 28.344 2.058 0.806 0.475 0.841 0.591 CB 1.402 45 residues pruned to eliminate duplicates Z: 19 19.202 2.082 1.250 0.307 0.833 0.611 CB 1.437 19 residues pruned to eliminate duplicates Z: 26 24.622 2.157 0.955 0.488 0.840 0.560 CB 1.406 26 residues pruned to eliminate duplicates Z: 13 16.188 1.831 0.227 0.931 1.000 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 7 13.034 1.775 1.094 0.536 1.000 0.667 CA 1.383 Z: 10 7.074 1.871 0.935 0.505 0.778 0.556 CB 0.833 Z: 8 14.051 1.816 0.888 0.748 0.857 0.429 CA 1.448 8 residues pruned to eliminate duplicates Z: 40 25.641 2.039 0.633 0.552 0.897 0.564 CB 1.306 40 residues pruned to eliminate duplicates Z: 12 17.942 1.916 0.340 0.942 1.000 1.000 CB 1.461 12 residues pruned to eliminate duplicates Z: 12 15.639 1.919 0.557 0.906 0.909 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 7 6.456 1.806 0.409 0.773 1.000 0.667 CB 0.813 Z: 93 52.572 2.197 0.896 0.502 0.870 0.565 CB 1.510 93 residues pruned to eliminate duplicates Z: 96 61.929 2.212 1.023 0.553 0.926 0.632 CB 1.455 96 residues pruned to eliminate duplicates Z: 12 15.168 2.027 0.678 0.542 0.909 0.727 CB 1.420 12 residues pruned to eliminate duplicates Z: 15 22.166 1.973 1.170 0.592 0.929 0.786 CB 1.365 15 residues pruned to eliminate duplicates Z: 10 26.608 2.220 1.016 0.674 1.000 0.778 CB 1.688 10 residues pruned to eliminate duplicates Z: 22 25.683 1.847 1.001 0.913 1.000 0.429 CB 1.073 22 residues pruned to eliminate duplicates Z: 92 51.148 2.224 0.857 0.538 0.879 0.604 CB 1.422 92 residues pruned to eliminate duplicates Z: 11 17.139 2.014 0.329 0.897 1.000 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 8 10.329 1.626 0.845 0.688 0.857 0.857 CB 1.277 8 residues pruned to eliminate duplicates Z: 10 20.591 2.092 0.535 0.840 1.000 0.889 CB 1.596 10 residues pruned to eliminate duplicates Z: 21 26.484 1.945 0.718 0.886 1.000 0.800 CB 1.278 21 residues pruned to eliminate duplicates Z: 7 6.178 2.088 0.241 0.518 0.833 0.833 CB 1.147 7 residues pruned to eliminate duplicates Z: 62 39.267 2.123 0.707 0.584 0.902 0.623 CB 1.420 54 residues pruned to eliminate duplicates Z: 21 31.083 1.952 0.992 0.919 1.000 0.800 CB 1.259 21 residues pruned to eliminate duplicates Z: 107 58.575 2.206 0.866 0.526 0.915 0.613 CB 1.472 107 residues pruned to eliminate duplicates Z: 56 50.159 2.283 1.141 0.512 0.891 0.691 CB 1.534 56 residues pruned to eliminate duplicates Z: 18 23.917 2.066 0.834 0.799 0.941 0.824 CB 1.252 18 residues pruned to eliminate duplicates Z: 39 36.840 2.269 0.859 0.558 0.947 0.711 CB 1.414 39 residues pruned to eliminate duplicates Z: 16 14.699 1.858 0.775 0.494 0.933 0.533 CB 1.240 8 residues pruned to eliminate duplicates Z: 21 25.925 2.062 0.703 0.864 1.000 0.600 CB 1.210 21 residues pruned to eliminate duplicates Z: 74 50.217 2.205 0.883 0.598 0.890 0.685 CB 1.448 74 residues pruned to eliminate duplicates Z: 6 8.889 1.796 0.335 0.871 1.000 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 6 4.789 1.773 -0.213 0.579 1.000 0.400 C 1.423 Z: 8 8.487 1.517 0.792 0.523 0.857 0.714 O 1.346 8 residues pruned to eliminate duplicates Z: 8 8.811 1.666 0.411 0.757 1.000 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 17 15.671 1.949 0.782 0.469 0.812 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 8 8.618 1.577 0.671 0.468 1.000 0.714 C 1.277 8 residues pruned to eliminate duplicates Z: 11 6.981 1.792 1.120 0.247 0.900 0.300 CB 0.864 11 residues pruned to eliminate duplicates Z: 6 4.968 1.724 0.076 0.633 0.800 0.600 O 1.321 Z: 13 15.520 1.784 0.432 0.865 1.000 0.750 CA 1.284 13 residues pruned to eliminate duplicates Z: 21 25.049 1.953 0.601 0.913 1.000 0.900 CB 1.268 21 residues pruned to eliminate duplicates Z: 21 29.945 2.096 0.904 0.886 1.000 0.800 CB 1.211 21 residues pruned to eliminate duplicates Z: 53 44.212 2.238 1.075 0.549 0.885 0.635 CB 1.423 53 residues pruned to eliminate duplicates Z: 100 58.758 2.230 1.017 0.507 0.869 0.586 CB 1.501 100 residues pruned to eliminate duplicates Z: 13 21.682 1.963 0.789 0.908 0.917 0.500 CB 1.380 13 residues pruned to eliminate duplicates Z: 19 20.962 1.875 0.615 0.793 0.889 0.500 CB 1.420 19 residues pruned to eliminate duplicates Z: 23 21.128 1.898 0.910 0.423 0.909 0.636 CB 1.481 41 residues pruned to eliminate duplicates Z: 19 19.514 1.905 0.590 0.828 0.889 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 7 16.163 2.020 0.815 0.627 1.000 0.833 CA 1.598 7 residues pruned to eliminate duplicates Z: 11 14.756 2.021 0.318 0.895 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 35 26.145 1.984 0.722 0.552 0.971 0.735 CB 1.285 35 residues pruned to eliminate duplicates Z: 20 25.165 1.929 0.716 0.894 1.000 0.842 CB 1.251 20 residues pruned to eliminate duplicates Z: 7 2.753 1.339 0.730 0.231 0.833 0.333 CB 0.797 Z: 21 25.662 2.105 0.940 0.546 0.850 0.700 CA 1.580 21 residues pruned to eliminate duplicates Z: 30 44.644 2.177 1.220 0.796 0.966 0.690 CB 1.371 30 residues pruned to eliminate duplicates Z: 7 3.187 1.662 -0.018 0.827 0.833 0.833 CB 0.721 7 residues pruned to eliminate duplicates Z: 8 9.805 1.626 0.730 0.550 1.000 0.714 C 1.255 8 residues pruned to eliminate duplicates Z: 35 22.262 1.949 0.993 0.503 0.824 0.500 CB 1.190 35 residues pruned to eliminate duplicates Z: 6 5.995 1.366 0.579 0.725 1.000 0.600 C 1.015 Z: 16 25.488 2.109 1.127 0.665 0.867 0.733 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 15.949 1.842 0.514 0.888 0.909 0.818 CB 1.366 12 residues pruned to eliminate duplicates Z: 49 33.939 2.121 0.775 0.589 0.875 0.625 CB 1.366 49 residues pruned to eliminate duplicates Z: 30 26.926 2.099 0.999 0.496 0.828 0.552 CB 1.446 30 residues pruned to eliminate duplicates Z: 7 3.006 1.534 0.380 0.261 0.667 0.500 CB 1.143 Z: 8 12.465 1.733 0.876 0.566 1.000 0.714 CA 1.360 7 residues pruned to eliminate duplicates Z: 8 10.817 1.790 0.977 0.532 1.000 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 2.704 1.497 0.091 0.301 1.000 0.400 CB 0.924 6 residues pruned to eliminate duplicates Z: 21 29.038 2.068 0.845 0.881 1.000 0.800 CB 1.232 21 residues pruned to eliminate duplicates 6 1.818 1.714 -0.269 0.298 0.600 0.400 O 1.354 ? Z: 21 26.832 2.113 0.914 0.567 0.900 0.750 CB 1.545 21 residues pruned to eliminate duplicates Z: 43 31.816 2.083 0.810 0.509 0.881 0.571 CB 1.465 43 residues pruned to eliminate duplicates Z: 53 43.959 2.272 0.752 0.597 0.904 0.635 CB 1.545 53 residues pruned to eliminate duplicates Z: 21 24.221 1.945 0.568 0.909 1.000 0.900 CB 1.260 21 residues pruned to eliminate duplicates Z: 11 7.001 1.534 0.883 0.385 0.900 0.500 CB 0.962 Z: 40 33.395 2.091 0.922 0.506 0.923 0.667 CB 1.433 40 residues pruned to eliminate duplicates Z: 11 12.744 2.037 0.810 0.421 0.800 0.500 CB 1.483 11 residues pruned to eliminate duplicates Z: 78 56.289 2.183 1.089 0.567 0.935 0.701 CB 1.410 78 residues pruned to eliminate duplicates Z: 10 29.411 2.060 1.285 0.860 1.000 0.667 CB 1.532 10 residues pruned to eliminate duplicates Z: 24 21.215 1.964 1.037 0.450 0.957 0.565 CB 1.217 24 residues pruned to eliminate duplicates Z: 20 32.644 2.199 1.019 0.600 0.947 0.684 CB 1.619 20 residues pruned to eliminate duplicates Z: 22 22.189 2.060 0.518 0.669 0.857 0.714 CB 1.545 22 residues pruned to eliminate duplicates Z: 8 9.342 1.681 0.713 0.506 1.000 0.571 CA 1.218 8 residues pruned to eliminate duplicates Z: 8 9.050 1.986 1.088 0.587 0.714 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 21 29.533 2.094 0.962 0.891 0.900 0.550 CB 1.284 21 residues pruned to eliminate duplicates Z: 12 13.205 1.834 0.138 0.917 1.000 0.909 CB 1.347 12 residues pruned to eliminate duplicates Z: 8 7.437 1.814 0.640 0.561 0.857 0.571 CB 1.039 Z: 12 13.377 1.848 0.127 0.930 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates Z: 33 30.326 2.046 0.756 0.630 0.969 0.688 CB 1.363 33 residues pruned to eliminate duplicates Z: 11 17.660 1.970 0.464 0.912 1.000 0.800 CB 1.371 11 residues pruned to eliminate duplicates Z: 28 35.658 2.207 1.211 0.544 0.889 0.593 CB 1.516 28 residues pruned to eliminate duplicates Z: 9 4.275 1.725 0.144 0.805 0.750 0.500 CB 0.782 9 residues pruned to eliminate duplicates Z: 7 12.973 1.981 0.726 0.892 0.833 0.500 CB 1.336 7 residues pruned to eliminate duplicates Z: 9 12.355 2.051 0.745 0.515 0.875 0.875 CA 1.375 9 residues pruned to eliminate duplicates Z: 26 15.646 2.012 0.286 0.589 0.800 0.680 CB 1.388 26 residues pruned to eliminate duplicates Z: 20 22.204 2.129 1.161 0.418 0.895 0.579 CB 1.347 20 residues pruned to eliminate duplicates Z: 7 5.303 1.793 0.018 0.640 1.000 0.667 CB 1.040 Z: 9 5.228 1.566 0.256 0.462 0.750 0.500 C 1.303 7 residues pruned to eliminate duplicates Z: 7 2.749 1.452 0.254 0.315 1.000 0.333 CB 0.757 Z: 20 24.907 1.965 0.579 0.900 1.000 0.737 CB 1.316 20 residues pruned to eliminate duplicates Z: 22 36.430 2.181 1.234 0.564 1.000 0.762 CB 1.534 22 residues pruned to eliminate duplicates Z: 6 2.804 1.653 -0.135 0.862 1.000 0.800 CB 0.644 6 residues pruned to eliminate duplicates Z: 12 2.915 1.638 0.261 0.273 0.636 0.364 CB 0.865 12 residues pruned to eliminate duplicates Z: 19 18.272 1.869 0.693 0.522 1.000 0.611 CB 1.332 19 residues pruned to eliminate duplicates Z: 19 16.486 2.086 0.903 0.375 0.778 0.556 CB 1.438 19 residues pruned to eliminate duplicates Z: 66 43.136 2.155 0.827 0.570 0.908 0.585 CB 1.400 66 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 8 B: 120 C: 6 D: 128 CC for partial structure against native data = 41.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.512, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.728, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.763, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.770, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.780, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.784, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.785, Connect. = 0.811 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 409 unique residues taking solvent into account 336 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 40.898 2.286 1.020 0.677 0.906 0.719 CB 1.468 B: 56 51.078 2.298 0.850 0.577 0.945 0.673 CB 1.591 C: 65 49.939 2.276 0.751 0.575 0.938 0.594 CB 1.553 57 residues pruned to eliminate duplicates D: 27 30.152 2.221 0.671 0.601 0.885 0.615 CB 1.637 E: 104 57.545 2.292 0.746 0.526 0.903 0.583 CB 1.528 34 residues pruned to eliminate duplicates F: 53 47.243 2.119 1.004 0.667 0.942 0.615 CB 1.403 G: 57 48.684 2.297 0.878 0.588 0.911 0.661 CB 1.521 57 residues pruned to eliminate duplicates H: 16 33.619 2.212 0.967 0.887 1.000 0.667 CB 1.438 16 residues pruned to eliminate duplicates I: 32 38.090 2.061 1.066 0.774 0.903 0.484 CB 1.396 32 residues pruned to eliminate duplicates J: 40 46.508 2.382 0.970 0.533 0.923 0.641 CB 1.664 40 residues pruned to eliminate duplicates K: 16 21.754 2.145 1.163 0.315 0.933 0.600 CB 1.591 16 residues pruned to eliminate duplicates L: 48 49.205 2.420 0.911 0.508 0.915 0.681 CB 1.684 48 residues pruned to eliminate duplicates M: 30 39.601 2.261 1.032 0.788 0.966 0.759 CB 1.287 29 residues pruned to eliminate duplicates N: 9 26.394 2.341 0.853 0.847 0.875 0.500 CB 1.825 9 residues pruned to eliminate duplicates O: 78 56.990 2.393 0.693 0.573 0.909 0.623 CB 1.644 78 residues pruned to eliminate duplicates P: 22 31.341 2.105 0.905 0.883 0.952 0.762 CB 1.294 22 residues pruned to eliminate duplicates Q: 63 56.504 2.427 0.912 0.516 0.935 0.629 CB 1.626 63 residues pruned to eliminate duplicates R: 48 47.230 2.366 0.995 0.545 0.894 0.638 CB 1.563 48 residues pruned to eliminate duplicates S: 11 27.831 2.076 1.013 0.832 1.000 0.500 CB 1.581 11 residues pruned to eliminate duplicates T: 9 35.546 2.373 1.125 0.894 1.000 0.500 CB 1.787 9 residues pruned to eliminate duplicates U: 13 25.656 2.226 1.257 0.352 0.917 0.500 CB 1.889 13 residues pruned to eliminate duplicates V: 22 31.222 2.088 0.926 0.859 0.952 0.762 CB 1.309 22 residues pruned to eliminate duplicates W: 10 23.177 2.197 0.687 0.875 0.889 0.667 CB 1.705 10 residues pruned to eliminate duplicates X: 35 29.230 2.177 0.637 0.591 0.882 0.618 CB 1.461 35 residues pruned to eliminate duplicates Y: 11 21.876 2.052 0.935 0.852 1.000 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 62 50.383 2.429 0.926 0.503 0.820 0.623 CB 1.677 62 residues pruned to eliminate duplicates Z: 43 53.142 2.440 1.146 0.551 0.929 0.548 CB 1.605 43 residues pruned to eliminate duplicates Z: 33 34.767 2.037 0.935 0.757 0.938 0.531 CB 1.324 33 residues pruned to eliminate duplicates Z: 11 22.710 2.078 0.908 0.824 0.900 0.500 CA 1.520 11 residues pruned to eliminate duplicates Z: 20 27.591 2.175 0.756 0.859 0.947 0.789 CB 1.287 20 residues pruned to eliminate duplicates Z: 21 30.816 1.983 0.807 0.908 1.000 0.700 CB 1.366 21 residues pruned to eliminate duplicates Z: 38 52.682 2.375 1.242 0.550 0.919 0.595 CB 1.685 38 residues pruned to eliminate duplicates Z: 12 21.900 2.029 0.546 0.872 1.000 0.727 CB 1.534 12 residues pruned to eliminate duplicates Z: 29 40.748 2.259 1.022 0.805 0.964 0.821 CB 1.339 29 residues pruned to eliminate duplicates Z: 29 40.886 2.271 1.007 0.797 0.964 0.750 CB 1.355 29 residues pruned to eliminate duplicates Z: 21 32.858 2.003 0.880 0.910 1.000 0.750 CB 1.384 21 residues pruned to eliminate duplicates Z: 13 22.183 2.051 1.008 0.744 1.000 0.667 CB 1.250 13 residues pruned to eliminate duplicates Z: 31 28.456 2.235 0.537 0.640 0.867 0.800 CB 1.531 31 residues pruned to eliminate duplicates Z: 21 33.390 2.009 0.874 0.915 1.000 0.650 CB 1.402 21 residues pruned to eliminate duplicates Z: 39 42.631 2.263 0.994 0.704 0.895 0.737 CB 1.422 40 residues pruned to eliminate duplicates Z: 22 32.198 2.063 0.867 0.864 1.000 0.857 CB 1.338 22 residues pruned to eliminate duplicates Z: 41 34.894 2.060 0.846 0.657 0.900 0.575 CB 1.393 41 residues pruned to eliminate duplicates Z: 11 26.422 2.152 0.693 0.918 1.000 0.900 CA 1.618 11 residues pruned to eliminate duplicates Z: 91 61.432 2.265 0.976 0.525 0.944 0.656 CB 1.495 91 residues pruned to eliminate duplicates Z: 21 29.692 2.000 0.724 0.904 1.000 0.700 CB 1.372 21 residues pruned to eliminate duplicates Z: 13 22.821 1.999 0.452 0.929 1.000 1.000 CA 1.589 13 residues pruned to eliminate duplicates Z: 83 54.795 2.218 0.906 0.577 0.902 0.622 CB 1.473 86 residues pruned to eliminate duplicates Z: 19 36.247 2.104 1.030 0.848 1.000 0.722 CB 1.483 19 residues pruned to eliminate duplicates Z: 67 49.326 2.281 0.826 0.579 0.879 0.667 CB 1.536 67 residues pruned to eliminate duplicates Z: 82 57.018 2.279 0.858 0.578 0.901 0.679 CB 1.540 83 residues pruned to eliminate duplicates Z: 30 42.104 2.245 1.193 0.798 0.897 0.759 CB 1.364 30 residues pruned to eliminate duplicates Z: 22 34.655 2.077 1.039 0.852 1.000 0.524 CB 1.321 22 residues pruned to eliminate duplicates Z: 84 50.266 2.228 0.759 0.535 0.880 0.614 CB 1.547 84 residues pruned to eliminate duplicates Z: 51 34.607 2.171 0.690 0.516 0.860 0.520 CB 1.526 51 residues pruned to eliminate duplicates Z: 12 22.798 2.128 0.374 0.915 1.000 0.909 CA 1.662 12 residues pruned to eliminate duplicates Z: 14 20.313 2.345 1.046 0.483 0.846 0.692 CB 1.412 14 residues pruned to eliminate duplicates Z: 13 19.255 1.971 0.256 0.896 1.000 0.917 CA 1.609 13 residues pruned to eliminate duplicates Z: 15 27.489 2.080 0.930 0.669 1.000 0.857 CB 1.566 15 residues pruned to eliminate duplicates Z: 11 20.192 2.184 1.016 0.799 0.800 0.400 CB 1.396 11 residues pruned to eliminate duplicates Z: 107 66.981 2.339 0.769 0.612 0.906 0.642 CB 1.560 107 residues pruned to eliminate duplicates Z: 11 19.395 1.993 0.555 0.867 1.000 0.900 CA 1.447 11 residues pruned to eliminate duplicates Z: 12 18.781 2.065 0.367 0.909 1.000 0.909 CA 1.423 12 residues pruned to eliminate duplicates Z: 41 27.005 2.058 0.602 0.490 0.850 0.675 CB 1.539 41 residues pruned to eliminate duplicates Z: 13 21.780 1.968 0.558 0.907 1.000 0.750 CA 1.458 13 residues pruned to eliminate duplicates Z: 31 21.611 2.033 0.418 0.570 0.867 0.533 CB 1.477 31 residues pruned to eliminate duplicates Z: 36 40.092 2.273 0.942 0.531 0.943 0.686 CB 1.579 36 residues pruned to eliminate duplicates Z: 12 21.854 2.096 0.539 0.903 1.000 0.909 CA 1.456 12 residues pruned to eliminate duplicates Z: 73 61.565 2.401 0.797 0.587 0.917 0.694 CB 1.688 73 residues pruned to eliminate duplicates Z: 21 30.312 2.019 0.738 0.912 1.000 0.800 CB 1.368 21 residues pruned to eliminate duplicates Z: 21 30.108 2.180 0.786 0.874 0.950 0.700 CB 1.324 21 residues pruned to eliminate duplicates Z: 13 17.283 1.944 0.198 0.894 1.000 0.833 CA 1.537 13 residues pruned to eliminate duplicates Z: 21 32.625 2.026 0.837 0.896 1.000 0.300 CB 1.404 21 residues pruned to eliminate duplicates Z: 11 29.473 2.203 0.819 0.907 1.000 0.800 CA 1.654 11 residues pruned to eliminate duplicates Z: 32 31.901 2.312 0.853 0.461 0.871 0.484 CB 1.597 32 residues pruned to eliminate duplicates Z: 12 25.063 2.105 0.568 0.929 1.000 0.818 CB 1.602 12 residues pruned to eliminate duplicates Z: 49 55.984 2.417 1.115 0.555 0.896 0.583 CB 1.673 49 residues pruned to eliminate duplicates Z: 41 25.790 2.091 0.852 0.443 0.825 0.475 CB 1.354 41 residues pruned to eliminate duplicates Z: 23 26.203 1.976 0.861 0.830 0.955 0.545 CB 1.196 23 residues pruned to eliminate duplicates Z: 13 15.615 1.819 0.303 0.896 1.000 0.750 CA 1.362 13 residues pruned to eliminate duplicates Z: 16 10.546 1.897 0.701 0.296 0.800 0.533 CB 1.325 Z: 34 32.514 2.185 0.679 0.660 0.879 0.697 CB 1.513 34 residues pruned to eliminate duplicates Z: 81 58.823 2.328 0.863 0.572 0.887 0.688 CB 1.594 81 residues pruned to eliminate duplicates Z: 116 62.619 2.161 0.894 0.587 0.896 0.626 CB 1.465 116 residues pruned to eliminate duplicates Z: 21 31.496 2.016 0.907 0.899 0.950 0.600 CB 1.377 21 residues pruned to eliminate duplicates Z: 22 30.856 1.893 0.974 0.878 1.000 0.714 CB 1.308 22 residues pruned to eliminate duplicates Z: 69 55.925 2.350 0.796 0.600 0.912 0.559 CB 1.602 69 residues pruned to eliminate duplicates Z: 63 57.206 2.414 1.056 0.529 0.887 0.548 CB 1.603 63 residues pruned to eliminate duplicates Z: 21 30.287 2.013 0.720 0.914 1.000 0.700 CB 1.384 21 residues pruned to eliminate duplicates Z: 12 16.729 2.048 0.175 0.918 1.000 1.000 CA 1.478 12 residues pruned to eliminate duplicates Z: 8 8.346 1.597 0.543 0.467 1.000 0.857 CA 1.324 Z: 11 17.533 2.112 0.460 0.811 1.000 0.700 CB 1.371 11 residues pruned to eliminate duplicates Z: 21 38.198 2.374 1.089 0.753 0.900 0.850 CB 1.528 21 residues pruned to eliminate duplicates Z: 44 42.865 2.352 1.029 0.512 0.884 0.628 CB 1.531 44 residues pruned to eliminate duplicates Z: 85 56.377 2.269 0.800 0.560 0.905 0.655 CB 1.570 89 residues pruned to eliminate duplicates Z: 13 20.377 1.963 0.414 0.866 1.000 0.750 CA 1.551 13 residues pruned to eliminate duplicates Z: 8 10.551 1.734 0.605 0.649 0.857 0.714 CB 1.455 Z: 21 30.894 1.996 0.721 0.904 1.000 0.850 CB 1.433 21 residues pruned to eliminate duplicates Z: 6 8.293 1.711 0.344 0.657 1.000 1.000 CA 1.394 6 residues pruned to eliminate duplicates Z: 41 40.007 2.109 0.948 0.681 0.900 0.550 CB 1.449 42 residues pruned to eliminate duplicates Z: 11 17.224 2.000 0.413 0.918 1.000 0.900 CB 1.359 11 residues pruned to eliminate duplicates Z: 13 20.379 1.995 1.349 0.481 0.833 0.583 CB 1.535 13 residues pruned to eliminate duplicates Z: 21 34.056 2.029 0.968 0.912 1.000 0.700 CB 1.351 21 residues pruned to eliminate duplicates Z: 52 46.302 2.278 1.003 0.628 0.882 0.667 CB 1.428 52 residues pruned to eliminate duplicates Z: 16 21.671 2.178 0.713 0.558 0.867 0.800 CB 1.636 16 residues pruned to eliminate duplicates Z: 29 36.024 2.257 1.199 0.495 0.857 0.643 CB 1.608 29 residues pruned to eliminate duplicates Z: 9 8.986 1.690 0.541 0.630 0.875 0.875 CB 1.234 9 residues pruned to eliminate duplicates Z: 53 39.952 2.060 0.883 0.633 0.904 0.538 CB 1.395 53 residues pruned to eliminate duplicates Z: 54 40.653 2.073 0.876 0.650 0.906 0.604 CB 1.379 54 residues pruned to eliminate duplicates Z: 59 47.753 2.352 0.881 0.522 0.862 0.586 CB 1.608 59 residues pruned to eliminate duplicates Z: 13 14.164 1.837 0.218 0.782 1.000 0.750 CA 1.425 13 residues pruned to eliminate duplicates Z: 7 13.110 2.082 0.437 0.837 1.000 0.667 CB 1.338 7 residues pruned to eliminate duplicates Z: 57 53.402 2.373 0.977 0.552 0.911 0.643 CB 1.587 57 residues pruned to eliminate duplicates Z: 7 6.856 1.761 0.328 0.782 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 9.732 1.829 0.675 0.559 0.857 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 21 28.518 2.011 0.623 0.895 1.000 0.950 CB 1.400 21 residues pruned to eliminate duplicates Z: 30 39.530 2.232 1.145 0.803 0.966 0.655 CB 1.219 30 residues pruned to eliminate duplicates Z: 28 30.310 2.081 0.826 0.684 0.963 0.778 CB 1.347 28 residues pruned to eliminate duplicates Z: 29 25.313 2.020 0.623 0.623 0.893 0.607 CB 1.455 29 residues pruned to eliminate duplicates Z: 57 55.103 2.402 0.856 0.529 0.946 0.571 CB 1.695 57 residues pruned to eliminate duplicates Z: 13 41.440 2.411 1.206 0.947 1.000 0.833 CB 1.554 13 residues pruned to eliminate duplicates Z: 108 69.699 2.326 0.896 0.618 0.907 0.607 CB 1.507 108 residues pruned to eliminate duplicates Z: 84 54.959 2.285 0.776 0.553 0.916 0.590 CB 1.541 84 residues pruned to eliminate duplicates Z: 56 47.194 2.287 1.025 0.564 0.891 0.600 CB 1.450 56 residues pruned to eliminate duplicates Z: 73 59.768 2.316 0.842 0.596 0.944 0.708 CB 1.595 73 residues pruned to eliminate duplicates Z: 22 29.406 1.971 0.790 0.894 1.000 0.762 CB 1.305 22 residues pruned to eliminate duplicates Z: 6 10.912 1.777 0.545 0.764 1.000 1.000 CA 1.406 6 residues pruned to eliminate duplicates Z: 6 7.643 1.916 0.281 0.847 0.800 0.800 CB 1.292 6 residues pruned to eliminate duplicates Z: 13 13.152 1.829 0.184 0.882 0.917 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 80 46.953 2.229 0.787 0.547 0.861 0.570 CB 1.471 80 residues pruned to eliminate duplicates Z: 12 13.322 1.919 0.016 0.933 1.000 1.000 CB 1.438 12 residues pruned to eliminate duplicates Z: 11 7.355 1.860 0.706 0.414 0.700 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 92 53.782 2.181 0.902 0.547 0.912 0.659 CB 1.423 87 residues pruned to eliminate duplicates Z: 91 73.998 2.396 0.975 0.593 0.967 0.633 CB 1.561 91 residues pruned to eliminate duplicates Z: 8 10.568 1.808 0.780 0.804 0.714 0.429 CA 1.333 8 residues pruned to eliminate duplicates Z: 109 63.264 2.319 0.788 0.590 0.870 0.639 CB 1.547 109 residues pruned to eliminate duplicates Z: 77 55.039 2.218 0.905 0.642 0.895 0.579 CB 1.463 77 residues pruned to eliminate duplicates Z: 8 16.254 2.095 0.901 0.729 0.857 0.857 CB 1.464 8 residues pruned to eliminate duplicates Z: 59 41.580 2.295 0.527 0.540 0.931 0.621 CB 1.609 59 residues pruned to eliminate duplicates Z: 8 5.924 1.820 1.015 0.207 0.714 0.429 O 1.210 8 residues pruned to eliminate duplicates Z: 10 5.207 1.565 0.640 0.342 0.778 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 21 20.601 1.987 0.828 0.526 0.900 0.350 CB 1.372 26 residues pruned to eliminate duplicates Z: 8 4.237 1.688 0.877 0.430 0.571 0.429 CB 0.952 Z: 22 15.007 1.786 0.281 0.799 0.905 0.619 CB 1.218 22 residues pruned to eliminate duplicates Z: 13 23.480 2.033 0.578 0.913 1.000 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 10 21.669 2.287 0.795 0.841 0.889 0.889 CA 1.477 10 residues pruned to eliminate duplicates Z: 26 26.907 2.207 0.909 0.500 0.880 0.720 CB 1.451 26 residues pruned to eliminate duplicates Z: 29 33.399 2.246 0.772 0.752 0.964 0.714 CB 1.313 29 residues pruned to eliminate duplicates Z: 7 12.064 1.905 0.370 0.828 1.000 1.000 CB 1.421 8 residues pruned to eliminate duplicates Z: 29 35.269 2.226 0.805 0.769 0.964 0.714 CB 1.355 29 residues pruned to eliminate duplicates Z: 11 11.260 2.007 -0.109 0.927 1.000 0.800 CB 1.395 11 residues pruned to eliminate duplicates Z: 21 27.921 1.992 0.707 0.902 0.950 0.750 CB 1.379 21 residues pruned to eliminate duplicates Z: 32 36.582 2.124 1.099 0.530 0.935 0.613 CB 1.529 32 residues pruned to eliminate duplicates Z: 13 18.619 1.933 0.677 0.886 0.917 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 9 8.031 1.740 0.288 0.626 0.875 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 50 46.480 2.293 1.070 0.538 0.878 0.612 CB 1.536 50 residues pruned to eliminate duplicates Z: 20 16.246 1.892 0.371 0.736 0.789 0.632 CB 1.473 20 residues pruned to eliminate duplicates Z: 9 5.250 1.828 -0.047 0.520 0.875 0.500 CB 1.194 Z: 6 10.079 1.892 0.376 0.877 1.000 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 11 19.169 2.019 1.144 0.453 1.000 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 10 18.364 2.086 0.479 0.846 1.000 0.667 CB 1.473 10 residues pruned to eliminate duplicates Z: 11 31.448 2.193 1.435 0.536 1.000 0.900 CA 1.799 11 residues pruned to eliminate duplicates Z: 13 12.895 1.747 0.198 0.894 1.000 0.917 CA 1.277 13 residues pruned to eliminate duplicates Z: 6 6.000 1.709 0.271 0.788 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates Z: 17 25.525 2.224 1.059 0.509 0.938 0.438 CB 1.474 17 residues pruned to eliminate duplicates Z: 14 40.143 2.281 1.119 0.910 1.000 0.846 CA 1.634 14 residues pruned to eliminate duplicates Z: 63 61.399 2.424 1.116 0.532 0.935 0.677 CB 1.574 63 residues pruned to eliminate duplicates Z: 47 59.818 2.394 1.238 0.608 0.935 0.717 CB 1.589 47 residues pruned to eliminate duplicates Z: 42 42.869 2.340 1.126 0.531 0.829 0.659 CB 1.574 42 residues pruned to eliminate duplicates Z: 9 21.162 2.065 0.790 0.849 1.000 0.875 CA 1.500 9 residues pruned to eliminate duplicates Z: 10 7.405 1.723 0.377 0.444 0.778 0.667 CB 1.417 Z: 29 25.410 2.153 0.803 0.481 0.893 0.643 CB 1.412 29 residues pruned to eliminate duplicates Z: 21 18.320 1.979 0.979 0.332 0.850 0.500 CB 1.479 21 residues pruned to eliminate duplicates Z: 41 32.824 2.009 0.905 0.578 0.900 0.675 CB 1.398 41 residues pruned to eliminate duplicates Z: 38 51.239 2.399 1.097 0.573 0.919 0.649 CB 1.697 38 residues pruned to eliminate duplicates Z: 57 52.196 2.347 1.083 0.535 0.875 0.625 CB 1.575 57 residues pruned to eliminate duplicates Z: 21 25.675 1.963 0.682 0.864 1.000 0.500 CB 1.274 21 residues pruned to eliminate duplicates Z: 10 11.319 2.060 0.763 0.479 0.778 0.556 CB 1.364 10 residues pruned to eliminate duplicates Z: 23 21.078 2.169 0.848 0.445 0.864 0.591 CB 1.373 23 residues pruned to eliminate duplicates Z: 20 14.921 1.859 0.771 0.391 0.842 0.474 CB 1.386 16 residues pruned to eliminate duplicates Z: 7 7.364 1.716 0.329 0.784 0.833 0.667 CA 1.233 7 residues pruned to eliminate duplicates Z: 24 11.762 1.805 0.786 0.395 0.783 0.478 CB 1.086 26 residues pruned to eliminate duplicates Z: 6 5.640 1.651 0.663 0.650 1.000 0.800 CB 0.799 Z: 21 26.047 2.010 0.480 0.897 1.000 0.900 CB 1.401 21 residues pruned to eliminate duplicates Z: 14 9.497 1.790 0.537 0.464 0.846 0.538 CB 1.174 16 residues pruned to eliminate duplicates Z: 21 22.161 1.837 0.536 0.832 0.950 0.600 CA 1.387 21 residues pruned to eliminate duplicates Z: 32 39.114 2.412 0.800 0.570 0.935 0.645 CB 1.615 32 residues pruned to eliminate duplicates Z: 19 27.354 2.046 0.750 0.725 1.000 0.833 CB 1.470 19 residues pruned to eliminate duplicates Z: 14 11.205 1.714 0.084 0.886 0.923 0.615 CB 1.307 14 residues pruned to eliminate duplicates Z: 10 21.707 2.231 1.055 0.652 0.889 0.889 CB 1.541 10 residues pruned to eliminate duplicates Z: 18 33.914 2.094 0.764 0.941 1.000 0.941 CB 1.546 18 residues pruned to eliminate duplicates Z: 18 14.652 1.907 0.857 0.454 0.882 0.529 CB 1.192 18 residues pruned to eliminate duplicates Z: 26 15.565 1.865 0.609 0.412 0.840 0.520 CB 1.354 26 residues pruned to eliminate duplicates Z: 8 6.720 1.428 0.677 0.537 0.857 0.714 CA 1.193 8 residues pruned to eliminate duplicates Z: 25 17.843 1.951 0.816 0.460 0.833 0.500 CB 1.285 34 residues pruned to eliminate duplicates Z: 18 17.683 2.104 0.611 0.533 0.824 0.588 CB 1.487 18 residues pruned to eliminate duplicates Z: 49 36.114 2.163 0.734 0.582 0.896 0.604 CB 1.434 49 residues pruned to eliminate duplicates Z: 9 3.364 1.478 1.233 0.529 0.875 0.375 CB 0.400 9 residues pruned to eliminate duplicates Z: 7 6.060 1.808 0.242 0.826 1.000 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 20 23.856 1.974 0.360 0.913 1.000 0.895 CA 1.443 20 residues pruned to eliminate duplicates Z: 15 18.989 2.185 0.416 0.825 0.929 0.714 CB 1.333 15 residues pruned to eliminate duplicates Z: 8 3.485 1.586 -0.148 0.523 0.857 0.429 C 1.110 Z: 63 46.634 2.236 0.788 0.573 0.903 0.532 CB 1.529 63 residues pruned to eliminate duplicates Z: 46 42.568 2.335 0.711 0.574 0.933 0.600 CB 1.584 46 residues pruned to eliminate duplicates Z: 7 5.797 1.656 0.310 0.618 0.833 0.667 CB 1.172 Z: 10 24.090 2.163 0.854 0.909 0.889 0.889 CA 1.599 10 residues pruned to eliminate duplicates Z: 91 59.173 2.217 1.003 0.571 0.900 0.611 CB 1.458 91 residues pruned to eliminate duplicates Z: 18 6.390 1.608 0.149 0.332 0.765 0.353 C 1.317 Z: 21 26.763 1.974 0.761 0.877 0.950 0.600 CB 1.316 21 residues pruned to eliminate duplicates Z: 16 19.886 2.223 0.790 0.464 0.867 0.533 CB 1.545 16 residues pruned to eliminate duplicates Z: 10 4.863 1.708 0.966 0.353 0.778 0.556 CB 0.728 Z: 9 10.655 2.195 0.488 0.485 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 26 24.677 2.102 0.451 0.681 0.840 0.720 CA 1.631 26 residues pruned to eliminate duplicates Z: 11 22.076 2.037 1.082 0.574 1.000 0.800 CA 1.532 11 residues pruned to eliminate duplicates Z: 9 8.731 1.716 0.498 0.698 0.875 0.875 CB 1.146 Z: 74 51.248 2.293 0.705 0.540 0.918 0.603 CB 1.608 74 residues pruned to eliminate duplicates Z: 8 6.125 1.693 0.747 0.473 0.857 0.714 CB 0.939 Z: 45 46.746 2.310 1.082 0.548 0.909 0.636 CB 1.537 45 residues pruned to eliminate duplicates Z: 46 32.469 2.194 0.616 0.552 0.844 0.489 CB 1.537 46 residues pruned to eliminate duplicates Z: 73 44.651 2.146 0.579 0.638 0.931 0.583 CB 1.467 73 residues pruned to eliminate duplicates Z: 8 6.138 1.839 0.248 0.554 0.714 0.571 CB 1.343 9 residues pruned to eliminate duplicates Z: 8 3.110 1.490 0.008 0.526 0.857 0.714 CB 0.889 8 residues pruned to eliminate duplicates Z: 11 20.761 2.032 0.980 0.756 0.900 0.700 CA 1.444 11 residues pruned to eliminate duplicates Z: 10 23.756 2.195 1.004 0.894 0.889 0.778 CB 1.453 10 residues pruned to eliminate duplicates Z: 13 6.392 1.567 0.364 0.376 0.750 0.500 O 1.314 13 residues pruned to eliminate duplicates Z: 10 8.194 1.701 0.552 0.410 0.889 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 13 6.502 1.621 0.438 0.592 0.750 0.750 CB 0.983 13 residues pruned to eliminate duplicates Z: 17 11.978 1.805 0.874 0.432 0.812 0.438 CB 1.169 17 residues pruned to eliminate duplicates Z: 89 47.221 2.178 0.712 0.539 0.886 0.568 CB 1.466 89 residues pruned to eliminate duplicates Z: 8 2.234 1.398 0.196 0.179 0.714 0.429 CA 1.041 Z: 10 23.538 2.250 0.966 0.539 1.000 0.889 CB 1.706 10 residues pruned to eliminate duplicates Z: 40 29.671 2.181 0.569 0.581 0.872 0.615 CB 1.473 40 residues pruned to eliminate duplicates Z: 23 26.608 2.229 0.990 0.482 0.818 0.545 CB 1.592 23 residues pruned to eliminate duplicates Z: 71 42.081 2.229 0.634 0.543 0.843 0.614 CB 1.571 71 residues pruned to eliminate duplicates Z: 8 8.052 1.770 0.614 0.401 0.857 0.714 CA 1.379 7 residues pruned to eliminate duplicates Z: 19 35.088 2.078 0.797 0.946 1.000 0.944 CB 1.532 19 residues pruned to eliminate duplicates Z: 45 33.645 1.971 0.941 0.612 0.909 0.432 CB 1.312 45 residues pruned to eliminate duplicates Z: 11 3.838 1.911 -0.188 0.412 0.700 0.600 CB 1.226 Z: 62 42.092 2.207 0.653 0.551 0.918 0.623 CB 1.531 62 residues pruned to eliminate duplicates Z: 74 50.067 2.197 0.786 0.559 0.918 0.630 CB 1.537 74 residues pruned to eliminate duplicates Z: 26 23.464 2.073 0.593 0.479 0.920 0.440 CB 1.578 26 residues pruned to eliminate duplicates Z: 14 7.581 1.850 0.256 0.399 0.769 0.538 CA 1.308 14 residues pruned to eliminate duplicates Z: 56 54.564 2.320 0.969 0.568 0.927 0.709 CB 1.626 56 residues pruned to eliminate duplicates 7 1.406 1.494 -0.015 0.237 0.667 0.500 CB 0.793 ? Z: 7 7.463 2.051 0.207 0.611 0.833 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 3.692 1.696 0.489 0.270 0.667 0.667 C 1.162 7 residues pruned to eliminate duplicates 6 0.841 1.166 0.148 0.291 0.600 0.600 C 0.592 ? Z: 11 7.841 1.763 0.511 0.466 0.800 0.500 CA 1.205 11 residues pruned to eliminate duplicates Z: 7 3.414 1.478 0.601 0.532 0.833 0.500 CB 0.685 Z: 60 43.035 2.261 0.731 0.555 0.881 0.746 CB 1.540 60 residues pruned to eliminate duplicates Z: 19 13.729 1.968 0.642 0.410 0.778 0.611 CB 1.416 19 residues pruned to eliminate duplicates Z: 15 18.010 1.802 1.174 0.478 0.929 0.571 CB 1.352 15 residues pruned to eliminate duplicates Z: 95 62.292 2.339 0.792 0.553 0.915 0.564 CB 1.591 95 residues pruned to eliminate duplicates Z: 39 34.540 2.020 0.908 0.620 0.947 0.684 CB 1.370 39 residues pruned to eliminate duplicates Z: 72 56.912 2.394 0.997 0.518 0.859 0.577 CB 1.616 72 residues pruned to eliminate duplicates Z: 6 3.582 1.523 0.385 0.326 0.800 0.800 CA 1.149 Using tripeptides from previous cycle as seeds Z: 6 3.132 1.481 0.162 0.402 1.000 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 10 10.768 1.669 0.662 0.548 0.889 0.556 CB 1.389 9 residues pruned to eliminate duplicates Z: 22 27.372 1.999 0.593 0.897 1.000 0.714 CB 1.343 22 residues pruned to eliminate duplicates Z: 35 32.039 2.024 0.695 0.706 0.941 0.706 CB 1.412 35 residues pruned to eliminate duplicates Z: 34 34.470 2.086 0.856 0.743 0.909 0.697 CB 1.371 34 residues pruned to eliminate duplicates Z: 32 38.257 2.074 0.851 0.792 0.968 0.613 CB 1.432 32 residues pruned to eliminate duplicates Z: 44 37.920 2.029 0.854 0.670 0.930 0.674 CB 1.412 44 residues pruned to eliminate duplicates Z: 31 38.898 2.065 0.816 0.810 0.967 0.800 CB 1.495 31 residues pruned to eliminate duplicates Z: 41 41.520 2.134 0.868 0.701 0.925 0.825 CB 1.482 41 residues pruned to eliminate duplicates Z: 31 39.352 2.073 1.016 0.801 0.933 0.767 CB 1.416 31 residues pruned to eliminate duplicates Z: 21 32.553 2.005 0.945 0.909 0.950 0.500 CB 1.394 21 residues pruned to eliminate duplicates Z: 112 60.584 2.213 0.779 0.603 0.883 0.649 CB 1.499 112 residues pruned to eliminate duplicates Z: 31 36.877 2.081 1.004 0.781 0.900 0.500 CB 1.401 31 residues pruned to eliminate duplicates Z: 31 39.674 2.099 1.048 0.799 0.900 0.600 CB 1.441 31 residues pruned to eliminate duplicates Z: 30 37.882 2.126 0.968 0.789 0.931 0.517 CB 1.401 30 residues pruned to eliminate duplicates Z: 33 37.407 2.029 0.925 0.755 0.969 0.469 CB 1.392 33 residues pruned to eliminate duplicates Z: 35 33.312 2.010 0.777 0.739 0.941 0.676 CB 1.372 35 residues pruned to eliminate duplicates Z: 31 39.255 2.106 1.052 0.789 0.900 0.500 CB 1.430 31 residues pruned to eliminate duplicates Z: 39 33.343 1.960 0.857 0.634 0.921 0.579 CB 1.423 39 residues pruned to eliminate duplicates Z: 31 38.883 2.121 1.014 0.809 0.900 0.600 CB 1.411 31 residues pruned to eliminate duplicates Z: 33 37.297 2.022 0.989 0.734 0.969 0.688 CB 1.372 33 residues pruned to eliminate duplicates Z: 34 35.175 2.033 0.908 0.723 0.970 0.606 CB 1.332 32 residues pruned to eliminate duplicates Z: 22 28.002 2.007 1.002 0.861 0.905 0.524 CB 1.235 22 residues pruned to eliminate duplicates Z: 31 39.275 2.124 1.080 0.799 0.900 0.633 CB 1.388 33 residues pruned to eliminate duplicates Z: 6 5.409 1.482 0.910 0.457 0.800 0.800 N 1.116 6 residues pruned to eliminate duplicates Z: 31 38.824 2.109 1.062 0.798 0.900 0.467 CB 1.395 31 residues pruned to eliminate duplicates Z: 25 39.583 2.206 1.169 0.782 0.875 0.542 CB 1.506 25 residues pruned to eliminate duplicates Z: 43 36.582 2.045 0.862 0.679 0.929 0.595 CB 1.354 43 residues pruned to eliminate duplicates Z: 32 34.984 2.059 0.907 0.762 0.935 0.452 CB 1.356 32 residues pruned to eliminate duplicates Z: 31 41.703 2.115 0.997 0.801 0.933 0.733 CB 1.484 31 residues pruned to eliminate duplicates Z: 43 37.565 2.048 0.856 0.658 0.929 0.714 CB 1.419 41 residues pruned to eliminate duplicates Z: 6 5.176 1.514 0.649 0.408 1.000 0.400 CB 1.021 6 residues pruned to eliminate duplicates Z: 40 43.555 2.146 1.112 0.698 0.897 0.718 CB 1.431 40 residues pruned to eliminate duplicates Z: 109 64.853 2.223 0.844 0.579 0.917 0.676 CB 1.540 110 residues pruned to eliminate duplicates Z: 7 4.274 1.660 0.632 0.368 0.833 0.333 CA 0.890 7 residues pruned to eliminate duplicates Z: 75 50.031 2.275 0.633 0.576 0.946 0.608 CB 1.539 75 residues pruned to eliminate duplicates Z: 77 52.819 2.276 0.782 0.544 0.921 0.605 CB 1.554 77 residues pruned to eliminate duplicates Z: 87 55.779 2.245 0.816 0.557 0.907 0.663 CB 1.540 87 residues pruned to eliminate duplicates Z: 85 54.414 2.263 0.812 0.570 0.881 0.595 CB 1.536 85 residues pruned to eliminate duplicates Z: 75 50.990 2.259 0.812 0.585 0.892 0.622 CB 1.497 75 residues pruned to eliminate duplicates Z: 25 23.199 2.172 0.755 0.514 0.833 0.708 CB 1.470 25 residues pruned to eliminate duplicates Z: 36 35.074 2.282 0.840 0.545 0.886 0.743 CB 1.526 36 residues pruned to eliminate duplicates Z: 83 55.477 2.278 0.838 0.559 0.890 0.610 CB 1.553 83 residues pruned to eliminate duplicates Z: 15 13.684 1.979 0.821 0.553 0.857 0.643 CB 1.125 15 residues pruned to eliminate duplicates Z: 84 60.294 2.303 0.882 0.575 0.904 0.687 CB 1.572 84 residues pruned to eliminate duplicates Z: 27 26.396 2.223 0.763 0.538 0.846 0.692 CB 1.503 27 residues pruned to eliminate duplicates Z: 65 48.258 2.277 0.706 0.585 0.922 0.562 CB 1.553 65 residues pruned to eliminate duplicates Z: 47 46.174 2.280 1.017 0.553 0.891 0.696 CB 1.578 47 residues pruned to eliminate duplicates Z: 112 66.285 2.233 0.785 0.615 0.937 0.577 CB 1.510 112 residues pruned to eliminate duplicates Z: 59 47.522 2.286 0.735 0.590 0.914 0.655 CB 1.580 59 residues pruned to eliminate duplicates Z: 81 53.842 2.290 0.758 0.541 0.900 0.613 CB 1.597 81 residues pruned to eliminate duplicates Z: 66 49.249 2.274 0.825 0.586 0.877 0.600 CB 1.546 66 residues pruned to eliminate duplicates Z: 76 49.651 2.269 0.742 0.574 0.880 0.627 CB 1.536 76 residues pruned to eliminate duplicates Z: 71 50.219 2.221 0.770 0.534 0.943 0.586 CB 1.565 71 residues pruned to eliminate duplicates Z: 107 63.728 2.215 0.799 0.617 0.943 0.623 CB 1.474 107 residues pruned to eliminate duplicates Z: 74 48.668 2.251 0.714 0.553 0.918 0.603 CB 1.528 74 residues pruned to eliminate duplicates Z: 75 50.698 2.228 0.776 0.563 0.905 0.595 CB 1.547 75 residues pruned to eliminate duplicates Z: 67 48.967 2.286 0.705 0.564 0.924 0.621 CB 1.573 67 residues pruned to eliminate duplicates Z: 79 48.973 2.239 0.795 0.559 0.859 0.577 CB 1.517 79 residues pruned to eliminate duplicates Z: 57 54.991 2.328 0.833 0.601 0.964 0.679 CB 1.621 57 residues pruned to eliminate duplicates Z: 68 53.265 2.261 0.893 0.576 0.910 0.642 CB 1.553 68 residues pruned to eliminate duplicates Z: 68 49.683 2.252 0.803 0.583 0.896 0.612 CB 1.542 68 residues pruned to eliminate duplicates Z: 75 52.608 2.280 0.830 0.570 0.878 0.662 CB 1.560 75 residues pruned to eliminate duplicates Z: 74 59.915 2.324 0.889 0.583 0.932 0.726 CB 1.584 74 residues pruned to eliminate duplicates Z: 82 54.518 2.266 0.880 0.558 0.901 0.654 CB 1.491 82 residues pruned to eliminate duplicates Z: 57 50.464 2.311 0.826 0.567 0.929 0.607 CB 1.613 57 residues pruned to eliminate duplicates Z: 63 53.782 2.298 0.819 0.603 0.952 0.629 CB 1.557 63 residues pruned to eliminate duplicates Z: 64 51.509 2.275 0.903 0.577 0.889 0.603 CB 1.566 64 residues pruned to eliminate duplicates Z: 79 54.800 2.266 0.861 0.553 0.897 0.628 CB 1.557 79 residues pruned to eliminate duplicates Z: 79 45.190 2.181 0.716 0.526 0.897 0.628 CB 1.485 79 residues pruned to eliminate duplicates Z: 64 51.286 2.288 0.826 0.583 0.921 0.635 CB 1.552 64 residues pruned to eliminate duplicates Z: 76 51.276 2.265 0.766 0.586 0.893 0.680 CB 1.525 76 residues pruned to eliminate duplicates Z: 114 69.704 2.226 0.921 0.627 0.920 0.611 CB 1.479 114 residues pruned to eliminate duplicates Z: 75 51.878 2.285 0.737 0.555 0.919 0.689 CB 1.569 75 residues pruned to eliminate duplicates Z: 82 54.277 2.237 0.818 0.563 0.926 0.593 CB 1.506 82 residues pruned to eliminate duplicates Z: 82 52.150 2.215 0.863 0.554 0.889 0.605 CB 1.498 82 residues pruned to eliminate duplicates Z: 70 48.849 2.254 0.838 0.564 0.884 0.565 CB 1.510 70 residues pruned to eliminate duplicates Z: 35 30.468 2.180 0.578 0.617 0.912 0.618 CB 1.492 35 residues pruned to eliminate duplicates Z: 28 24.137 2.118 0.514 0.626 0.852 0.630 CB 1.510 28 residues pruned to eliminate duplicates Z: 67 50.791 2.265 0.832 0.570 0.924 0.530 CB 1.524 67 residues pruned to eliminate duplicates Z: 65 56.476 2.310 0.891 0.606 0.938 0.703 CB 1.559 65 residues pruned to eliminate duplicates Z: 27 25.993 2.200 0.481 0.648 0.923 0.731 CB 1.476 27 residues pruned to eliminate duplicates Z: 112 69.494 2.229 0.856 0.630 0.937 0.631 CB 1.506 112 residues pruned to eliminate duplicates Z: 114 65.610 2.212 0.860 0.603 0.912 0.593 CB 1.492 114 residues pruned to eliminate duplicates Z: 84 49.374 2.209 0.779 0.531 0.892 0.590 CB 1.501 84 residues pruned to eliminate duplicates Z: 85 53.165 2.248 0.854 0.555 0.857 0.643 CB 1.540 85 residues pruned to eliminate duplicates Z: 52 30.351 2.055 0.778 0.496 0.843 0.490 CB 1.384 52 residues pruned to eliminate duplicates Z: 45 29.278 2.028 0.712 0.519 0.886 0.614 CB 1.407 45 residues pruned to eliminate duplicates Z: 65 48.945 2.230 0.909 0.574 0.875 0.641 CB 1.529 65 residues pruned to eliminate duplicates Z: 19 18.160 2.032 0.306 0.674 0.944 0.889 CB 1.454 19 residues pruned to eliminate duplicates Z: 40 26.604 2.044 0.613 0.539 0.897 0.564 CB 1.387 18 residues pruned to eliminate duplicates Z: 13 14.154 1.817 0.180 0.875 1.000 0.917 CB 1.386 13 residues pruned to eliminate duplicates Z: 35 29.980 2.176 0.572 0.623 0.912 0.588 CB 1.467 35 residues pruned to eliminate duplicates Z: 84 56.172 2.266 0.897 0.569 0.892 0.663 CB 1.505 84 residues pruned to eliminate duplicates Z: 82 58.117 2.291 0.856 0.592 0.901 0.630 CB 1.542 82 residues pruned to eliminate duplicates Z: 56 48.711 2.271 0.921 0.583 0.945 0.691 CB 1.471 56 residues pruned to eliminate duplicates Z: 114 66.792 2.207 0.909 0.618 0.912 0.602 CB 1.463 114 residues pruned to eliminate duplicates Z: 85 60.464 2.255 0.969 0.577 0.917 0.702 CB 1.505 85 residues pruned to eliminate duplicates Z: 45 34.711 2.027 0.900 0.551 0.909 0.568 CB 1.422 27 residues pruned to eliminate duplicates Z: 8 14.879 1.848 0.931 0.862 0.857 0.429 CA 1.350 8 residues pruned to eliminate duplicates Z: 28 23.517 2.015 0.591 0.613 0.889 0.593 CB 1.427 28 residues pruned to eliminate duplicates Z: 67 52.727 2.252 0.922 0.587 0.939 0.636 CB 1.468 67 residues pruned to eliminate duplicates Z: 66 56.927 2.258 0.980 0.577 0.938 0.677 CB 1.563 66 residues pruned to eliminate duplicates Z: 63 57.052 2.279 1.025 0.603 0.952 0.694 CB 1.496 63 residues pruned to eliminate duplicates Z: 85 57.162 2.170 1.018 0.575 0.905 0.619 CB 1.465 85 residues pruned to eliminate duplicates Z: 23 17.250 1.931 0.771 0.401 0.864 0.500 CB 1.381 23 residues pruned to eliminate duplicates Z: 98 54.571 2.143 0.945 0.535 0.876 0.577 CB 1.466 98 residues pruned to eliminate duplicates Z: 52 33.595 2.046 0.747 0.547 0.902 0.490 CB 1.394 52 residues pruned to eliminate duplicates Z: 40 34.410 2.046 0.833 0.581 0.974 0.667 CB 1.395 40 residues pruned to eliminate duplicates Z: 99 60.215 2.199 0.971 0.534 0.929 0.612 CB 1.462 99 residues pruned to eliminate duplicates Z: 88 58.636 2.205 1.013 0.558 0.920 0.621 CB 1.456 88 residues pruned to eliminate duplicates Z: 11 6.122 1.696 0.562 0.310 0.800 0.300 CB 1.127 11 residues pruned to eliminate duplicates Z: 58 40.033 2.193 0.739 0.539 0.877 0.632 CB 1.526 58 residues pruned to eliminate duplicates Z: 7 9.839 1.781 0.871 0.652 0.833 0.833 CA 1.255 7 residues pruned to eliminate duplicates Z: 16 9.223 1.616 0.734 0.343 0.867 0.667 CB 1.163 16 residues pruned to eliminate duplicates Z: 29 20.016 1.983 0.879 0.384 0.821 0.500 CB 1.398 29 residues pruned to eliminate duplicates Z: 52 42.975 2.228 1.112 0.485 0.882 0.608 CB 1.471 52 residues pruned to eliminate duplicates Z: 28 42.084 2.318 1.072 0.800 0.926 0.815 CB 1.401 28 residues pruned to eliminate duplicates Z: 6 3.334 1.746 0.148 0.876 0.800 0.800 CB 0.676 5 residues pruned to eliminate duplicates Z: 22 32.804 2.099 1.002 0.881 0.952 0.810 CB 1.295 22 residues pruned to eliminate duplicates Z: 21 32.620 2.200 0.782 0.913 1.000 0.900 CB 1.317 21 residues pruned to eliminate duplicates Z: 31 34.849 2.170 0.950 0.747 0.933 0.733 CB 1.292 31 residues pruned to eliminate duplicates Z: 39 41.959 2.281 0.929 0.667 0.921 0.632 CB 1.439 39 residues pruned to eliminate duplicates Z: 29 40.285 2.302 0.996 0.749 0.929 0.643 CB 1.429 29 residues pruned to eliminate duplicates Z: 29 41.778 2.288 0.998 0.801 0.964 0.786 CB 1.377 29 residues pruned to eliminate duplicates Z: 40 40.842 2.244 0.949 0.684 0.923 0.769 CB 1.369 40 residues pruned to eliminate duplicates Z: 22 33.130 2.095 1.013 0.862 0.952 0.762 CB 1.321 22 residues pruned to eliminate duplicates Z: 29 41.378 2.309 1.085 0.770 0.929 0.750 CB 1.377 30 residues pruned to eliminate duplicates Z: 14 41.911 2.283 1.192 0.926 1.000 1.000 CB 1.629 14 residues pruned to eliminate duplicates Z: 29 45.003 2.274 1.187 0.782 0.964 0.714 CB 1.384 29 residues pruned to eliminate duplicates Z: 30 38.838 2.253 0.965 0.783 0.966 0.724 CB 1.315 30 residues pruned to eliminate duplicates Z: 34 33.332 2.198 0.953 0.701 0.879 0.667 CB 1.280 34 residues pruned to eliminate duplicates Z: 30 38.019 2.274 0.992 0.778 0.931 0.759 CB 1.310 30 residues pruned to eliminate duplicates Z: 29 44.516 2.287 1.214 0.792 0.964 0.750 CB 1.334 29 residues pruned to eliminate duplicates Z: 30 42.896 2.241 1.139 0.768 0.966 0.759 CB 1.357 30 residues pruned to eliminate duplicates Z: 28 42.993 2.293 1.093 0.769 0.963 0.741 CB 1.412 28 residues pruned to eliminate duplicates Z: 29 36.388 2.286 0.990 0.755 0.893 0.750 CB 1.349 29 residues pruned to eliminate duplicates Z: 31 37.622 2.281 1.025 0.740 0.900 0.667 CB 1.333 31 residues pruned to eliminate duplicates Z: 101 70.782 2.385 0.826 0.604 0.920 0.680 CB 1.601 101 residues pruned to eliminate duplicates Z: 27 41.032 2.331 1.200 0.762 0.923 0.692 CB 1.347 27 residues pruned to eliminate duplicates Z: 29 37.897 2.288 0.993 0.780 0.929 0.750 CB 1.321 29 residues pruned to eliminate duplicates Z: 39 44.371 2.323 0.993 0.680 0.895 0.711 CB 1.472 39 residues pruned to eliminate duplicates Z: 47 40.150 2.287 0.817 0.629 0.891 0.652 CB 1.416 47 residues pruned to eliminate duplicates Z: 106 70.135 2.359 0.830 0.595 0.914 0.638 CB 1.585 106 residues pruned to eliminate duplicates Z: 6 3.200 1.873 0.698 0.283 0.600 0.200 CA 0.957 6 residues pruned to eliminate duplicates Z: 13 14.849 2.206 0.676 0.409 0.833 0.750 CB 1.531 13 residues pruned to eliminate duplicates Z: 80 55.386 2.359 0.674 0.557 0.911 0.595 CB 1.638 80 residues pruned to eliminate duplicates Z: 11 19.232 2.332 0.965 0.491 0.900 0.700 CB 1.488 11 residues pruned to eliminate duplicates Z: 81 55.118 2.334 0.670 0.577 0.913 0.600 CB 1.609 81 residues pruned to eliminate duplicates Z: 131 69.457 2.290 0.838 0.561 0.908 0.600 CB 1.503 131 residues pruned to eliminate duplicates Z: 62 58.131 2.439 0.870 0.537 0.951 0.607 CB 1.655 62 residues pruned to eliminate duplicates Z: 77 64.517 2.376 0.989 0.595 0.921 0.671 CB 1.552 77 residues pruned to eliminate duplicates Z: 95 59.683 2.312 0.784 0.514 0.904 0.606 CB 1.628 95 residues pruned to eliminate duplicates Z: 23 29.717 2.321 0.942 0.512 0.864 0.636 CB 1.608 23 residues pruned to eliminate duplicates Z: 41 39.256 2.393 0.730 0.536 0.900 0.500 CB 1.609 41 residues pruned to eliminate duplicates Z: 105 64.177 2.346 0.833 0.590 0.865 0.615 CB 1.552 105 residues pruned to eliminate duplicates Z: 109 65.725 2.327 0.815 0.582 0.889 0.630 CB 1.557 109 residues pruned to eliminate duplicates Z: 83 56.921 2.328 0.781 0.554 0.902 0.598 CB 1.594 83 residues pruned to eliminate duplicates Z: 93 66.582 2.361 0.936 0.559 0.935 0.620 CB 1.534 92 residues pruned to eliminate duplicates Z: 6 4.621 1.472 0.833 0.267 1.000 0.400 CB 0.998 6 residues pruned to eliminate duplicates Z: 67 53.844 2.359 0.703 0.563 0.955 0.606 CB 1.626 67 residues pruned to eliminate duplicates Z: 96 60.326 2.331 0.812 0.525 0.884 0.600 CB 1.616 96 residues pruned to eliminate duplicates Z: 82 61.319 2.361 0.936 0.580 0.901 0.654 CB 1.530 82 residues pruned to eliminate duplicates Z: 39 40.831 2.375 0.759 0.546 0.921 0.579 CB 1.646 39 residues pruned to eliminate duplicates Z: 47 51.702 2.394 0.937 0.568 1.000 0.587 CB 1.539 47 residues pruned to eliminate duplicates Z: 108 62.874 2.313 0.698 0.581 0.916 0.617 CB 1.563 108 residues pruned to eliminate duplicates Z: 110 69.495 2.329 0.818 0.621 0.908 0.624 CB 1.544 110 residues pruned to eliminate duplicates Z: 81 59.457 2.360 0.840 0.550 0.913 0.600 CB 1.598 81 residues pruned to eliminate duplicates Z: 78 58.481 2.373 0.793 0.554 0.896 0.597 CB 1.658 78 residues pruned to eliminate duplicates Z: 106 72.632 2.361 0.925 0.602 0.914 0.638 CB 1.547 106 residues pruned to eliminate duplicates Z: 59 53.925 2.394 0.776 0.564 0.931 0.569 CB 1.682 59 residues pruned to eliminate duplicates Z: 85 65.874 2.360 0.992 0.597 0.905 0.631 CB 1.541 85 residues pruned to eliminate duplicates Z: 69 56.867 2.361 0.837 0.582 0.882 0.544 CB 1.666 69 residues pruned to eliminate duplicates Z: 109 69.508 2.333 0.861 0.610 0.898 0.676 CB 1.545 109 residues pruned to eliminate duplicates Z: 45 52.096 2.420 1.033 0.509 0.932 0.568 CB 1.698 45 residues pruned to eliminate duplicates Z: 65 46.719 2.318 0.804 0.553 0.844 0.609 CB 1.573 65 residues pruned to eliminate duplicates Z: 45 53.622 2.424 1.093 0.531 0.932 0.591 CB 1.659 45 residues pruned to eliminate duplicates Z: 45 43.923 2.390 0.982 0.490 0.886 0.500 CB 1.593 45 residues pruned to eliminate duplicates Z: 68 57.606 2.349 0.963 0.562 0.910 0.627 CB 1.578 68 residues pruned to eliminate duplicates Z: 46 46.803 2.409 1.028 0.518 0.889 0.556 CB 1.578 46 residues pruned to eliminate duplicates Z: 71 58.185 2.334 0.854 0.583 0.929 0.600 CB 1.598 71 residues pruned to eliminate duplicates Z: 104 69.832 2.344 0.929 0.591 0.883 0.602 CB 1.579 104 residues pruned to eliminate duplicates Z: 56 57.464 2.400 1.149 0.558 0.891 0.582 CB 1.594 56 residues pruned to eliminate duplicates Z: 63 61.497 2.421 1.094 0.536 0.935 0.613 CB 1.589 63 residues pruned to eliminate duplicates Z: 56 60.280 2.431 1.171 0.558 0.927 0.636 CB 1.570 56 residues pruned to eliminate duplicates Z: 38 50.107 2.391 1.252 0.529 0.946 0.676 CB 1.571 38 residues pruned to eliminate duplicates Z: 59 55.342 2.356 0.921 0.582 0.931 0.621 CB 1.593 59 residues pruned to eliminate duplicates Z: 81 62.701 2.327 0.944 0.572 0.913 0.637 CB 1.585 81 residues pruned to eliminate duplicates Z: 66 65.579 2.443 1.106 0.540 0.923 0.615 CB 1.647 66 residues pruned to eliminate duplicates Z: 44 57.281 2.430 1.239 0.540 0.930 0.628 CB 1.659 44 residues pruned to eliminate duplicates Z: 105 67.665 2.340 0.895 0.600 0.885 0.615 CB 1.537 105 residues pruned to eliminate duplicates Z: 74 61.430 2.391 0.922 0.569 0.904 0.685 CB 1.619 74 residues pruned to eliminate duplicates Z: 63 48.947 2.279 0.857 0.553 0.887 0.629 CB 1.573 63 residues pruned to eliminate duplicates Z: 63 57.334 2.343 0.912 0.590 0.919 0.661 CB 1.622 63 residues pruned to eliminate duplicates Z: 63 52.723 2.326 0.855 0.589 0.903 0.629 CB 1.577 63 residues pruned to eliminate duplicates Z: 80 60.874 2.358 0.892 0.577 0.899 0.646 CB 1.587 80 residues pruned to eliminate duplicates Z: 64 54.591 2.403 1.096 0.506 0.857 0.619 CB 1.584 64 residues pruned to eliminate duplicates Z: 28 29.464 2.276 0.566 0.601 0.889 0.593 CB 1.624 28 residues pruned to eliminate duplicates Z: 80 60.825 2.353 0.878 0.569 0.899 0.608 CB 1.611 80 residues pruned to eliminate duplicates Z: 62 60.860 2.432 1.065 0.535 0.934 0.721 CB 1.605 62 residues pruned to eliminate duplicates Z: 47 53.202 2.395 1.137 0.534 0.935 0.630 CB 1.586 47 residues pruned to eliminate duplicates Z: 29 18.674 2.076 0.375 0.508 0.821 0.643 CB 1.494 29 residues pruned to eliminate duplicates Z: 42 29.501 2.142 0.735 0.484 0.829 0.537 CB 1.519 42 residues pruned to eliminate duplicates Z: 62 53.404 2.320 0.951 0.599 0.885 0.639 CB 1.553 62 residues pruned to eliminate duplicates Z: 22 23.786 2.094 0.544 0.642 0.905 0.667 CB 1.554 22 residues pruned to eliminate duplicates Z: 40 27.181 2.054 0.518 0.543 0.846 0.590 CB 1.582 40 residues pruned to eliminate duplicates Z: 67 59.471 2.305 0.975 0.585 0.939 0.667 CB 1.578 67 residues pruned to eliminate duplicates Z: 41 29.108 2.109 0.716 0.507 0.850 0.575 CB 1.486 41 residues pruned to eliminate duplicates Z: 61 51.842 2.266 0.889 0.585 0.917 0.650 CB 1.573 61 residues pruned to eliminate duplicates Z: 106 77.795 2.355 0.972 0.628 0.933 0.695 CB 1.554 106 residues pruned to eliminate duplicates Z: 48 33.909 2.105 0.789 0.497 0.915 0.660 CB 1.439 48 residues pruned to eliminate duplicates Z: 107 74.106 2.350 0.909 0.616 0.934 0.689 CB 1.538 107 residues pruned to eliminate duplicates Z: 104 75.035 2.359 1.044 0.609 0.893 0.660 CB 1.548 104 residues pruned to eliminate duplicates Z: 53 36.849 2.140 0.775 0.523 0.885 0.615 CB 1.486 53 residues pruned to eliminate duplicates Z: 80 64.122 2.355 0.953 0.582 0.899 0.646 CB 1.613 80 residues pruned to eliminate duplicates Z: 34 32.225 2.121 0.689 0.669 0.909 0.758 CB 1.473 34 residues pruned to eliminate duplicates Z: 79 65.614 2.345 0.997 0.578 0.936 0.654 CB 1.573 79 residues pruned to eliminate duplicates Z: 42 39.167 2.193 0.845 0.540 0.951 0.659 CB 1.529 54 residues pruned to eliminate duplicates Z: 6 9.771 1.801 0.618 0.859 1.000 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 31 36.150 2.205 0.830 0.628 0.933 0.700 CB 1.553 31 residues pruned to eliminate duplicates Z: 65 57.287 2.269 0.972 0.600 0.953 0.641 CB 1.526 65 residues pruned to eliminate duplicates Z: 45 39.244 2.069 0.853 0.593 0.977 0.636 CB 1.444 40 residues pruned to eliminate duplicates Z: 6 3.555 1.880 0.938 0.190 0.600 0.400 CA 1.054 6 residues pruned to eliminate duplicates Z: 18 20.916 2.051 1.224 0.269 0.941 0.588 CB 1.537 18 residues pruned to eliminate duplicates Z: 17 22.793 2.065 1.182 0.380 0.875 0.500 CB 1.641 17 residues pruned to eliminate duplicates Z: 39 32.849 2.108 0.896 0.458 0.895 0.632 CB 1.556 39 residues pruned to eliminate duplicates Z: 18 18.555 2.054 1.115 0.313 0.765 0.588 CB 1.666 18 residues pruned to eliminate duplicates Z: 18 16.004 1.956 0.977 0.260 0.941 0.588 CB 1.404 18 residues pruned to eliminate duplicates Z: 16 20.110 2.050 1.187 0.277 0.933 0.467 CB 1.597 16 residues pruned to eliminate duplicates Z: 24 19.528 2.035 0.931 0.406 0.826 0.565 CB 1.384 24 residues pruned to eliminate duplicates Z: 18 18.139 2.162 0.940 0.489 0.824 0.588 CB 1.289 18 residues pruned to eliminate duplicates Z: 7 11.132 1.934 0.997 0.643 0.833 0.833 CB 1.235 7 residues pruned to eliminate duplicates Z: 6 3.711 1.587 0.818 0.347 1.000 0.400 CB 0.679 6 residues pruned to eliminate duplicates Z: 7 9.662 1.906 0.788 0.673 0.833 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 23 25.026 2.086 1.082 0.469 0.864 0.455 CB 1.467 23 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 7 B: 126 C: 130 CC for partial structure against native data = 42.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.779, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.782, Connect. = 0.811 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 409 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 106 64.252 2.349 0.714 0.606 0.905 0.657 CB 1.557 B: 32 34.994 2.060 0.914 0.788 0.903 0.581 CB 1.370 C: 57 50.986 2.270 0.911 0.568 0.929 0.536 CB 1.584 D: 43 39.114 2.325 0.913 0.534 0.881 0.571 CB 1.489 38 residues pruned to eliminate duplicates E: 21 32.442 2.159 0.997 0.864 0.950 0.850 CB 1.299 21 residues pruned to eliminate duplicates F: 40 42.010 2.419 0.798 0.535 0.923 0.590 CB 1.620 40 residues pruned to eliminate duplicates G: 49 33.731 2.116 0.895 0.475 0.875 0.562 CB 1.423 49 residues pruned to eliminate duplicates H: 38 44.439 2.340 1.141 0.564 0.919 0.676 CB 1.491 41 residues pruned to eliminate duplicates I: 6 8.791 1.585 0.660 0.821 1.000 0.800 N 1.131 6 residues pruned to eliminate duplicates J: 75 50.712 2.216 0.889 0.572 0.878 0.622 CB 1.495 67 residues pruned to eliminate duplicates K: 20 28.818 2.155 0.684 0.876 1.000 0.789 CB 1.324 20 residues pruned to eliminate duplicates L: 12 19.711 2.103 0.753 0.795 1.000 0.727 CB 1.244 12 residues pruned to eliminate duplicates M: 29 42.234 2.234 1.106 0.814 0.964 0.821 CB 1.339 29 residues pruned to eliminate duplicates N: 18 24.088 2.190 0.388 0.646 1.000 0.706 CB 1.676 18 residues pruned to eliminate duplicates O: 10 22.694 2.222 0.669 0.849 0.889 0.556 CB 1.701 10 residues pruned to eliminate duplicates P: 45 42.534 2.419 0.793 0.496 0.909 0.591 CB 1.632 45 residues pruned to eliminate duplicates Q: 14 42.261 2.277 1.195 0.922 1.000 0.923 CA 1.650 14 residues pruned to eliminate duplicates R: 10 30.132 2.256 1.063 0.785 1.000 0.667 CA 1.679 10 residues pruned to eliminate duplicates S: 14 15.684 2.255 0.611 0.450 0.769 0.692 CB 1.638 14 residues pruned to eliminate duplicates T: 10 22.964 2.340 0.455 0.896 1.000 0.889 CB 1.611 10 residues pruned to eliminate duplicates U: 9 25.264 2.285 0.813 0.894 0.875 0.500 CB 1.768 9 residues pruned to eliminate duplicates V: 25 21.720 2.086 0.996 0.351 0.833 0.542 CB 1.501 W: 73 62.161 2.426 0.839 0.570 0.917 0.653 CB 1.674 73 residues pruned to eliminate duplicates X: 21 33.532 2.153 0.951 0.892 1.000 0.850 CB 1.282 21 residues pruned to eliminate duplicates Y: 21 29.589 1.992 0.689 0.913 1.000 0.800 CB 1.392 21 residues pruned to eliminate duplicates Z: 124 77.562 2.310 1.029 0.575 0.911 0.618 CB 1.524 123 residues pruned to eliminate duplicates Z: 14 36.396 2.359 1.004 0.939 1.000 0.846 CB 1.484 14 residues pruned to eliminate duplicates Z: 22 28.605 1.962 0.821 0.912 0.952 0.714 CB 1.298 23 residues pruned to eliminate duplicates Z: 10 26.873 2.294 1.176 0.826 1.000 0.778 CB 1.353 10 residues pruned to eliminate duplicates Z: 35 19.592 2.112 0.376 0.557 0.765 0.647 CB 1.431 35 residues pruned to eliminate duplicates Z: 116 59.700 2.177 0.805 0.586 0.887 0.565 CB 1.471 100 residues pruned to eliminate duplicates Z: 40 45.158 2.245 1.073 0.721 0.923 0.769 CB 1.378 40 residues pruned to eliminate duplicates Z: 14 32.738 2.217 0.988 0.935 1.000 1.000 CB 1.436 14 residues pruned to eliminate duplicates Z: 21 25.454 1.971 0.580 0.897 1.000 0.750 CB 1.308 21 residues pruned to eliminate duplicates Z: 9 14.258 2.178 1.054 0.643 0.875 0.750 CB 1.127 9 residues pruned to eliminate duplicates Z: 63 55.359 2.408 0.968 0.532 0.903 0.645 CB 1.591 63 residues pruned to eliminate duplicates Z: 23 18.664 2.092 0.884 0.448 0.773 0.500 CB 1.379 23 residues pruned to eliminate duplicates Z: 22 29.443 1.976 0.917 0.911 0.952 0.429 CB 1.262 22 residues pruned to eliminate duplicates Z: 13 16.962 2.013 0.175 0.905 0.917 0.917 CA 1.607 13 residues pruned to eliminate duplicates Z: 85 52.170 2.256 0.775 0.544 0.881 0.631 CB 1.545 86 residues pruned to eliminate duplicates Z: 106 64.468 2.214 0.803 0.607 0.933 0.629 CB 1.525 113 residues pruned to eliminate duplicates Z: 62 51.460 2.355 0.762 0.555 0.918 0.541 CB 1.640 62 residues pruned to eliminate duplicates Z: 10 23.401 2.307 0.619 0.901 1.000 0.889 CB 1.491 10 residues pruned to eliminate duplicates Z: 11 11.092 2.040 0.443 0.381 0.900 0.600 CB 1.503 11 residues pruned to eliminate duplicates Z: 12 16.171 2.014 0.184 0.926 1.000 0.909 CA 1.434 12 residues pruned to eliminate duplicates Z: 10 23.823 2.212 0.795 0.850 0.889 0.667 CB 1.666 10 residues pruned to eliminate duplicates Z: 82 52.196 2.335 0.702 0.541 0.877 0.556 CB 1.599 82 residues pruned to eliminate duplicates Z: 10 13.593 2.048 0.652 0.463 0.889 0.556 CB 1.564 Z: 74 50.040 2.265 0.761 0.569 0.918 0.644 CB 1.497 66 residues pruned to eliminate duplicates Z: 21 28.022 1.984 0.601 0.909 1.000 0.800 CB 1.400 24 residues pruned to eliminate duplicates Z: 40 36.744 2.178 0.908 0.673 0.923 0.692 CB 1.308 40 residues pruned to eliminate duplicates Z: 22 29.539 2.059 0.757 0.860 1.000 0.810 CB 1.310 22 residues pruned to eliminate duplicates Z: 12 25.302 2.084 0.610 0.931 1.000 0.818 CB 1.589 12 residues pruned to eliminate duplicates Z: 14 19.691 2.083 0.859 0.515 0.923 0.615 CB 1.505 9 residues pruned to eliminate duplicates Z: 22 16.981 2.014 0.833 0.331 0.810 0.429 CB 1.493 22 residues pruned to eliminate duplicates Z: 67 48.477 2.258 0.785 0.597 0.879 0.636 CB 1.535 67 residues pruned to eliminate duplicates Z: 22 35.541 2.065 1.074 0.881 1.000 0.810 CB 1.311 22 residues pruned to eliminate duplicates Z: 11 23.863 2.070 0.558 0.911 1.000 0.900 CA 1.658 11 residues pruned to eliminate duplicates Z: 9 25.918 2.487 1.022 0.485 1.000 0.625 CB 1.850 9 residues pruned to eliminate duplicates Z: 67 50.882 2.259 0.791 0.593 0.909 0.682 CB 1.557 66 residues pruned to eliminate duplicates Z: 41 30.089 2.109 0.793 0.533 0.850 0.700 CB 1.432 41 residues pruned to eliminate duplicates Z: 74 63.026 2.401 0.890 0.573 0.932 0.589 CB 1.627 74 residues pruned to eliminate duplicates Z: 12 17.497 2.039 0.170 0.892 1.000 0.909 CA 1.588 12 residues pruned to eliminate duplicates Z: 25 29.764 2.206 0.910 0.550 0.875 0.542 CB 1.569 25 residues pruned to eliminate duplicates Z: 21 31.385 2.159 0.784 0.882 1.000 0.900 CB 1.318 21 residues pruned to eliminate duplicates Z: 10 27.215 2.216 0.949 0.916 1.000 1.000 CB 1.483 10 residues pruned to eliminate duplicates Z: 56 50.076 2.373 1.108 0.519 0.855 0.582 CB 1.550 56 residues pruned to eliminate duplicates Z: 18 19.534 1.971 0.619 0.822 0.882 0.765 CB 1.273 18 residues pruned to eliminate duplicates Z: 13 17.109 1.818 0.409 0.919 1.000 0.833 CA 1.359 13 residues pruned to eliminate duplicates Z: 85 64.049 2.379 0.863 0.616 0.929 0.631 CB 1.521 85 residues pruned to eliminate duplicates Z: 86 65.786 2.337 1.002 0.608 0.941 0.624 CB 1.462 86 residues pruned to eliminate duplicates Z: 21 32.019 2.012 0.896 0.919 1.000 0.550 CB 1.323 21 residues pruned to eliminate duplicates Z: 75 46.400 2.208 0.782 0.556 0.892 0.514 CB 1.456 75 residues pruned to eliminate duplicates Z: 20 22.953 2.099 0.506 0.875 1.000 0.632 CB 1.212 20 residues pruned to eliminate duplicates Z: 85 53.022 2.226 0.836 0.571 0.893 0.655 CB 1.481 85 residues pruned to eliminate duplicates Z: 21 22.151 2.079 0.466 0.625 1.000 0.750 CB 1.445 21 residues pruned to eliminate duplicates Z: 15 17.283 2.025 0.764 0.562 0.857 0.571 CB 1.420 15 residues pruned to eliminate duplicates Z: 81 54.874 2.256 0.721 0.575 0.925 0.637 CB 1.588 83 residues pruned to eliminate duplicates Z: 21 27.757 2.009 0.615 0.905 1.000 0.900 CB 1.362 21 residues pruned to eliminate duplicates Z: 9 9.459 1.676 0.550 0.590 0.875 0.625 CA 1.349 Z: 13 18.433 1.877 0.418 0.925 1.000 0.833 CB 1.403 13 residues pruned to eliminate duplicates Z: 66 57.256 2.266 0.949 0.617 0.954 0.677 CB 1.510 64 residues pruned to eliminate duplicates Z: 46 37.613 2.259 0.740 0.621 0.911 0.667 CB 1.397 46 residues pruned to eliminate duplicates Z: 21 28.354 2.001 0.644 0.899 1.000 0.800 CB 1.378 21 residues pruned to eliminate duplicates Z: 7 7.157 1.786 0.262 0.545 0.833 0.833 CB 1.488 7 residues pruned to eliminate duplicates Z: 20 29.957 2.034 0.807 0.915 1.000 0.684 CB 1.321 21 residues pruned to eliminate duplicates Z: 8 9.183 1.823 0.506 0.875 0.714 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 112 67.149 2.233 0.847 0.621 0.919 0.586 CB 1.500 112 residues pruned to eliminate duplicates Z: 9 15.814 2.158 0.644 0.608 0.875 0.625 CB 1.625 9 residues pruned to eliminate duplicates Z: 14 22.473 2.033 1.103 0.458 1.000 0.462 CB 1.521 15 residues pruned to eliminate duplicates Z: 9 7.277 1.694 0.459 0.652 0.750 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 37 50.343 2.447 1.203 0.571 0.917 0.667 CB 1.586 37 residues pruned to eliminate duplicates Z: 132 62.174 2.155 0.782 0.573 0.893 0.588 CB 1.476 146 residues pruned to eliminate duplicates Z: 27 23.024 2.087 0.543 0.619 0.885 0.538 CB 1.417 27 residues pruned to eliminate duplicates Z: 16 21.943 2.109 1.233 0.408 0.867 0.667 CB 1.530 25 residues pruned to eliminate duplicates Z: 12 12.390 1.939 0.691 0.430 0.818 0.455 CB 1.498 Z: 51 45.288 2.278 0.993 0.619 0.860 0.660 CB 1.466 51 residues pruned to eliminate duplicates Z: 56 48.772 2.309 0.957 0.533 0.873 0.600 CB 1.614 56 residues pruned to eliminate duplicates Z: 6 5.065 1.802 -0.188 0.758 1.000 0.600 CB 1.231 Z: 113 55.958 2.163 0.788 0.582 0.884 0.598 CB 1.430 113 residues pruned to eliminate duplicates Z: 86 56.898 2.252 0.844 0.550 0.929 0.588 CB 1.524 86 residues pruned to eliminate duplicates Z: 102 58.997 2.315 0.745 0.567 0.911 0.574 CB 1.496 102 residues pruned to eliminate duplicates Z: 7 13.318 1.980 1.335 0.676 0.833 0.833 CB 1.200 Z: 59 45.690 2.259 0.777 0.571 0.914 0.621 CB 1.526 59 residues pruned to eliminate duplicates Z: 22 27.666 1.948 0.870 0.895 0.952 0.619 CB 1.248 22 residues pruned to eliminate duplicates Z: 41 44.788 2.380 1.123 0.552 0.825 0.700 CB 1.615 41 residues pruned to eliminate duplicates Z: 16 23.838 2.229 1.147 0.599 0.867 0.733 CB 1.349 16 residues pruned to eliminate duplicates Z: 6 2.935 1.835 -0.246 0.526 0.800 0.600 N 1.156 Z: 6 8.434 1.685 0.498 0.796 1.000 0.800 CA 1.153 6 residues pruned to eliminate duplicates Z: 8 8.312 1.679 0.288 0.705 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 81 54.245 2.267 0.794 0.568 0.887 0.700 CB 1.574 81 residues pruned to eliminate duplicates Z: 18 28.845 2.078 0.677 0.945 1.000 0.765 CB 1.389 18 residues pruned to eliminate duplicates Z: 6 6.535 1.796 0.222 0.862 1.000 1.000 CB 0.977 6 residues pruned to eliminate duplicates Z: 10 5.916 1.634 0.045 0.483 0.889 0.556 N 1.321 Z: 17 29.923 2.087 0.709 0.936 1.000 0.812 CB 1.461 17 residues pruned to eliminate duplicates Z: 33 15.373 1.907 0.339 0.539 0.875 0.531 CB 1.171 33 residues pruned to eliminate duplicates Z: 12 12.662 1.934 0.074 0.900 1.000 0.909 CB 1.312 12 residues pruned to eliminate duplicates Z: 39 37.631 2.213 0.925 0.607 0.921 0.605 CB 1.405 39 residues pruned to eliminate duplicates Z: 12 16.075 1.918 0.356 0.902 1.000 0.909 CB 1.329 12 residues pruned to eliminate duplicates Z: 7 5.631 1.815 0.624 0.669 0.833 0.667 CB 0.801 Z: 13 14.011 1.819 0.217 0.887 1.000 0.917 CB 1.317 13 residues pruned to eliminate duplicates Z: 6 3.134 1.804 0.417 0.500 0.800 0.600 CB 0.685 Z: 8 5.421 1.759 0.317 0.549 0.714 0.571 CB 1.181 8 residues pruned to eliminate duplicates Z: 7 2.003 1.566 0.469 0.290 0.500 0.333 CB 0.900 7 residues pruned to eliminate duplicates Z: 21 27.293 1.964 0.762 0.914 1.000 0.550 CB 1.247 21 residues pruned to eliminate duplicates Z: 64 58.983 2.365 0.968 0.588 0.921 0.683 CB 1.595 64 residues pruned to eliminate duplicates Z: 15 17.343 2.129 0.715 0.666 0.857 0.643 CB 1.270 15 residues pruned to eliminate duplicates Z: 29 40.310 2.210 1.175 0.757 0.964 0.786 CB 1.307 29 residues pruned to eliminate duplicates Z: 78 51.032 2.230 0.819 0.560 0.909 0.688 CB 1.487 78 residues pruned to eliminate duplicates Z: 6 4.804 1.427 0.681 0.576 0.800 0.800 N 1.040 Z: 7 6.566 1.526 0.762 0.653 0.833 0.667 C 1.038 Z: 72 57.902 2.365 0.947 0.569 0.887 0.592 CB 1.572 72 residues pruned to eliminate duplicates Z: 23 25.548 2.261 0.871 0.528 0.818 0.591 CB 1.531 23 residues pruned to eliminate duplicates Z: 14 17.451 1.700 0.562 0.925 1.000 0.846 CA 1.280 14 residues pruned to eliminate duplicates Z: 8 13.340 1.997 0.763 0.834 0.857 0.429 CA 1.252 10 residues pruned to eliminate duplicates Z: 11 14.168 2.127 -0.014 0.923 1.000 1.000 CB 1.501 11 residues pruned to eliminate duplicates Z: 14 15.170 1.784 0.289 0.859 1.000 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 45 45.730 2.386 1.051 0.507 0.864 0.500 CB 1.620 45 residues pruned to eliminate duplicates Z: 12 23.575 1.955 0.764 0.909 1.000 0.727 CA 1.463 12 residues pruned to eliminate duplicates Z: 6 4.295 1.701 -0.137 0.773 1.000 0.400 CB 1.027 6 residues pruned to eliminate duplicates Z: 8 7.115 1.521 0.485 0.480 1.000 0.714 CA 1.215 6 residues pruned to eliminate duplicates Z: 86 54.364 2.260 0.778 0.548 0.894 0.612 CB 1.566 86 residues pruned to eliminate duplicates Z: 11 19.332 1.998 1.148 0.543 0.900 0.800 CA 1.518 11 residues pruned to eliminate duplicates Z: 21 21.042 1.982 0.787 0.798 0.900 0.550 CB 1.138 21 residues pruned to eliminate duplicates Z: 10 4.784 1.586 0.121 0.457 0.778 0.444 C 1.204 8 residues pruned to eliminate duplicates Z: 17 7.922 1.851 0.340 0.505 0.812 0.375 CB 0.978 Z: 43 33.434 2.200 0.648 0.553 0.905 0.548 CB 1.494 43 residues pruned to eliminate duplicates Z: 16 10.272 1.584 0.211 0.857 0.933 0.667 CB 1.091 16 residues pruned to eliminate duplicates Z: 7 3.438 1.842 -0.024 0.489 0.667 0.500 C 1.185 7 residues pruned to eliminate duplicates Z: 93 55.192 2.185 0.864 0.560 0.902 0.674 CB 1.478 93 residues pruned to eliminate duplicates Z: 6 6.095 1.765 0.168 0.773 0.800 0.600 CB 1.299 6 residues pruned to eliminate duplicates Z: 43 41.248 2.311 0.710 0.572 0.952 0.619 CB 1.577 43 residues pruned to eliminate duplicates Z: 14 35.796 2.264 0.900 0.919 1.000 1.000 CA 1.627 14 residues pruned to eliminate duplicates Z: 64 53.587 2.364 0.996 0.534 0.889 0.635 CB 1.558 64 residues pruned to eliminate duplicates Z: 90 50.389 2.191 0.729 0.538 0.888 0.618 CB 1.530 90 residues pruned to eliminate duplicates Z: 13 13.558 1.845 0.134 0.916 1.000 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 56 55.795 2.408 1.131 0.528 0.909 0.636 CB 1.569 56 residues pruned to eliminate duplicates Z: 29 20.626 2.090 0.214 0.585 0.893 0.679 CB 1.586 46 residues pruned to eliminate duplicates Z: 43 34.441 2.220 1.046 0.469 0.833 0.667 CB 1.450 43 residues pruned to eliminate duplicates Z: 6 5.918 1.790 0.277 0.863 0.800 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 81 48.182 2.208 0.762 0.524 0.887 0.562 CB 1.523 81 residues pruned to eliminate duplicates Z: 58 56.825 2.377 1.095 0.557 0.895 0.544 CB 1.599 58 residues pruned to eliminate duplicates Z: 6 3.869 1.751 0.843 0.469 0.800 0.600 CB 0.692 Z: 12 29.295 2.083 0.922 0.938 1.000 0.818 CB 1.534 12 residues pruned to eliminate duplicates Z: 9 4.249 1.723 0.404 0.429 0.750 0.500 CA 0.892 9 residues pruned to eliminate duplicates Z: 66 52.286 2.273 0.939 0.535 0.908 0.554 CB 1.566 66 residues pruned to eliminate duplicates Z: 8 5.749 1.726 0.730 0.596 0.857 0.857 CB 0.774 Z: 6 8.912 1.763 0.650 0.858 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 13 18.062 1.845 1.391 0.574 0.833 0.583 CA 1.321 13 residues pruned to eliminate duplicates Z: 9 9.664 2.105 0.390 0.437 0.875 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 47 43.577 2.269 0.971 0.529 0.891 0.609 CB 1.566 47 residues pruned to eliminate duplicates Z: 9 3.970 1.766 0.038 0.298 0.625 0.375 C 1.535 Z: 9 3.687 1.582 0.250 0.361 1.000 0.625 CB 0.765 Z: 21 27.024 2.095 0.623 0.652 1.000 0.650 CB 1.543 21 residues pruned to eliminate duplicates Z: 19 22.618 1.969 0.355 0.913 1.000 0.944 CB 1.414 19 residues pruned to eliminate duplicates Z: 17 19.216 2.211 0.603 0.531 0.875 0.625 CB 1.503 17 residues pruned to eliminate duplicates Z: 28 25.007 2.007 0.608 0.643 0.926 0.556 CB 1.409 28 residues pruned to eliminate duplicates Z: 8 5.841 1.594 0.549 0.432 0.714 0.429 N 1.343 8 residues pruned to eliminate duplicates Z: 10 21.448 1.955 0.772 0.881 1.000 0.778 CA 1.494 10 residues pruned to eliminate duplicates Z: 10 4.009 1.686 0.033 0.390 0.667 0.444 N 1.294 Z: 21 16.147 1.965 0.779 0.419 0.950 0.600 CB 1.183 21 residues pruned to eliminate duplicates Z: 51 45.716 2.230 1.044 0.660 0.880 0.680 CB 1.389 51 residues pruned to eliminate duplicates Z: 20 29.629 2.182 0.801 0.867 1.000 0.684 CB 1.266 20 residues pruned to eliminate duplicates Z: 7 6.048 1.831 -0.203 0.724 1.000 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 12 5.430 1.436 0.551 0.417 0.818 0.636 CB 0.980 8 residues pruned to eliminate duplicates Z: 29 41.229 2.257 1.094 0.791 0.964 0.714 CB 1.324 29 residues pruned to eliminate duplicates Z: 41 35.151 2.046 0.855 0.705 0.900 0.725 CB 1.350 41 residues pruned to eliminate duplicates Z: 26 18.285 2.070 0.769 0.420 0.800 0.560 CB 1.356 26 residues pruned to eliminate duplicates Z: 9 14.231 2.244 0.517 0.441 0.875 0.625 CB 1.794 9 residues pruned to eliminate duplicates Z: 13 10.654 1.850 0.777 0.403 0.833 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 51 41.034 2.236 0.820 0.643 0.900 0.580 CB 1.386 51 residues pruned to eliminate duplicates Z: 20 12.682 1.847 0.788 0.385 0.842 0.421 CB 1.183 19 residues pruned to eliminate duplicates Z: 10 16.685 2.176 0.774 0.596 0.889 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 22 26.224 1.967 0.483 0.893 1.000 0.810 CA 1.408 22 residues pruned to eliminate duplicates Z: 11 20.570 2.085 0.384 0.909 1.000 0.900 CB 1.600 11 residues pruned to eliminate duplicates Z: 10 14.502 1.988 1.118 0.665 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 9 7.608 1.583 0.440 0.734 0.875 0.875 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 6.176 1.792 0.861 0.656 0.833 0.500 CB 0.785 11 residues pruned to eliminate duplicates Z: 40 37.504 2.236 0.989 0.505 0.872 0.718 CB 1.542 40 residues pruned to eliminate duplicates Z: 11 5.228 1.629 0.141 0.470 0.800 0.700 CB 1.147 10 residues pruned to eliminate duplicates Z: 11 17.138 1.991 0.511 0.903 0.900 0.700 CA 1.427 11 residues pruned to eliminate duplicates Z: 23 26.450 1.863 0.593 0.900 1.000 0.818 CA 1.357 23 residues pruned to eliminate duplicates Z: 6 3.631 1.318 0.172 0.820 1.000 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 30 35.366 2.397 0.956 0.510 0.828 0.690 CB 1.675 30 residues pruned to eliminate duplicates Z: 8 8.093 1.712 0.387 0.720 0.857 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 6.302 1.580 0.405 0.822 1.000 0.800 CA 0.960 6 residues pruned to eliminate duplicates Z: 15 13.772 2.009 0.885 0.473 0.786 0.714 CB 1.272 15 residues pruned to eliminate duplicates Z: 31 41.574 2.391 0.916 0.586 0.933 0.733 CB 1.635 31 residues pruned to eliminate duplicates Z: 40 29.388 2.035 0.709 0.579 0.949 0.615 CB 1.322 40 residues pruned to eliminate duplicates Z: 17 16.802 2.038 0.684 0.362 0.938 0.562 CB 1.515 17 residues pruned to eliminate duplicates Z: 6 3.296 1.466 0.103 0.637 0.800 0.600 O 1.002 6 residues pruned to eliminate duplicates Z: 15 15.010 1.697 0.368 0.915 1.000 0.571 CB 1.222 15 residues pruned to eliminate duplicates Z: 22 32.118 2.106 0.931 0.849 1.000 0.905 CB 1.278 22 residues pruned to eliminate duplicates Z: 8 4.747 1.435 0.375 0.453 0.857 0.429 CB 1.113 8 residues pruned to eliminate duplicates Z: 45 52.985 2.364 1.069 0.592 0.932 0.750 CB 1.606 45 residues pruned to eliminate duplicates Z: 6 2.331 1.399 0.474 0.298 0.600 0.400 C 1.057 Z: 8 7.579 1.693 0.428 0.682 0.857 0.857 CB 1.170 8 residues pruned to eliminate duplicates Z: 51 48.489 2.342 0.805 0.566 0.940 0.720 CB 1.619 51 residues pruned to eliminate duplicates Z: 20 14.642 1.748 0.724 0.751 0.895 0.684 CB 0.995 17 residues pruned to eliminate duplicates Z: 45 32.076 2.078 0.784 0.526 0.886 0.727 CB 1.434 45 residues pruned to eliminate duplicates Z: 65 41.084 2.232 0.609 0.532 0.906 0.641 CB 1.529 65 residues pruned to eliminate duplicates Z: 44 32.044 2.204 0.857 0.504 0.791 0.651 CB 1.504 44 residues pruned to eliminate duplicates Z: 22 23.966 2.200 0.755 0.523 0.905 0.571 CB 1.463 22 residues pruned to eliminate duplicates Z: 18 21.141 2.157 0.732 0.546 0.882 0.647 CB 1.488 18 residues pruned to eliminate duplicates Z: 8 12.565 1.873 0.616 0.793 1.000 0.429 CB 1.214 Z: 7 4.017 1.706 0.626 0.319 0.833 0.667 CB 0.866 Z: 25 25.413 2.118 0.828 0.467 0.917 0.500 CB 1.512 25 residues pruned to eliminate duplicates Z: 7 7.112 1.816 0.615 0.686 1.000 1.000 CB 0.835 6 residues pruned to eliminate duplicates Z: 14 31.067 2.409 0.563 0.929 1.000 1.000 CB 1.602 14 residues pruned to eliminate duplicates Z: 30 37.748 2.185 1.003 0.780 0.931 0.759 CB 1.344 30 residues pruned to eliminate duplicates Z: 14 12.627 1.758 0.616 0.761 1.000 0.846 CB 0.978 14 residues pruned to eliminate duplicates Z: 8 8.801 1.829 0.649 0.620 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 116 63.148 2.183 0.873 0.607 0.896 0.670 CB 1.452 124 residues pruned to eliminate duplicates Z: 37 34.242 2.200 0.843 0.539 0.861 0.611 CB 1.572 37 residues pruned to eliminate duplicates Z: 24 16.136 1.945 0.295 0.666 0.870 0.609 CB 1.317 24 residues pruned to eliminate duplicates Z: 6 3.519 1.752 0.323 0.403 0.800 0.400 CB 0.940 6 residues pruned to eliminate duplicates Z: 15 40.603 2.226 1.202 0.939 1.000 0.857 CB 1.539 15 residues pruned to eliminate duplicates Z: 9 17.572 2.144 0.647 0.583 1.000 0.625 CA 1.625 9 residues pruned to eliminate duplicates Z: 22 27.936 1.940 0.815 0.872 0.952 0.810 CB 1.325 22 residues pruned to eliminate duplicates Z: 19 16.731 2.112 0.674 0.426 0.833 0.444 CB 1.446 19 residues pruned to eliminate duplicates Z: 7 10.364 1.862 0.556 0.502 1.000 0.667 CB 1.458 9 residues pruned to eliminate duplicates Z: 48 38.222 2.223 0.668 0.546 0.936 0.617 CB 1.535 48 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 12.377 1.883 0.416 0.793 1.000 0.833 CB 1.466 7 residues pruned to eliminate duplicates Z: 22 33.004 1.988 0.874 0.911 1.000 0.810 CB 1.370 23 residues pruned to eliminate duplicates Z: 22 26.368 1.939 0.561 0.887 1.000 0.857 CB 1.370 22 residues pruned to eliminate duplicates Z: 114 59.062 2.206 0.711 0.601 0.912 0.664 CB 1.467 113 residues pruned to eliminate duplicates Z: 22 27.100 1.980 0.596 0.908 1.000 0.714 CB 1.329 22 residues pruned to eliminate duplicates Z: 50 36.598 2.044 0.767 0.635 0.898 0.673 CB 1.421 50 residues pruned to eliminate duplicates Z: 30 37.343 2.122 0.832 0.800 0.966 0.690 CB 1.421 30 residues pruned to eliminate duplicates Z: 31 39.871 2.111 0.917 0.811 0.967 0.833 CB 1.419 31 residues pruned to eliminate duplicates Z: 33 30.203 2.031 0.720 0.751 0.906 0.688 CB 1.348 33 residues pruned to eliminate duplicates Z: 23 23.475 1.985 0.625 0.860 0.909 0.682 CB 1.255 23 residues pruned to eliminate duplicates Z: 44 35.838 2.055 0.784 0.669 0.907 0.651 CB 1.406 44 residues pruned to eliminate duplicates Z: 114 65.538 2.210 0.797 0.607 0.929 0.602 CB 1.509 114 residues pruned to eliminate duplicates Z: 22 26.913 1.972 0.735 0.868 0.952 0.619 CB 1.317 22 residues pruned to eliminate duplicates Z: 88 56.772 2.207 0.863 0.603 0.908 0.598 CB 1.478 88 residues pruned to eliminate duplicates Z: 105 63.533 2.232 0.881 0.615 0.894 0.587 CB 1.488 105 residues pruned to eliminate duplicates Z: 32 35.696 2.066 0.871 0.776 0.968 0.548 CB 1.343 32 residues pruned to eliminate duplicates Z: 32 33.767 2.034 0.759 0.763 0.968 0.548 CB 1.387 31 residues pruned to eliminate duplicates Z: 22 29.206 1.995 0.781 0.896 0.952 0.714 CB 1.349 24 residues pruned to eliminate duplicates Z: 22 30.035 1.986 0.827 0.913 1.000 0.667 CB 1.279 22 residues pruned to eliminate duplicates Z: 31 35.708 2.105 0.930 0.792 0.900 0.533 CB 1.380 31 residues pruned to eliminate duplicates Z: 53 43.637 2.131 0.965 0.634 0.942 0.615 CB 1.353 53 residues pruned to eliminate duplicates Z: 31 39.508 2.111 0.968 0.811 0.967 0.633 CB 1.370 31 residues pruned to eliminate duplicates Z: 33 34.369 2.103 0.966 0.751 0.875 0.594 CB 1.342 33 residues pruned to eliminate duplicates Z: 32 36.058 2.085 0.974 0.776 0.935 0.581 CB 1.318 32 residues pruned to eliminate duplicates Z: 55 40.432 2.068 0.853 0.603 0.907 0.685 CB 1.434 55 residues pruned to eliminate duplicates Z: 31 37.691 2.105 0.962 0.793 0.933 0.667 CB 1.381 31 residues pruned to eliminate duplicates Z: 103 58.981 2.190 0.816 0.602 0.902 0.657 CB 1.477 103 residues pruned to eliminate duplicates Z: 51 38.682 2.158 0.785 0.634 0.900 0.520 CB 1.391 51 residues pruned to eliminate duplicates Z: 32 36.421 2.066 0.856 0.779 0.968 0.613 CB 1.379 32 residues pruned to eliminate duplicates Z: 86 53.073 2.261 0.813 0.508 0.906 0.600 CB 1.537 86 residues pruned to eliminate duplicates Z: 111 66.689 2.230 0.856 0.622 0.936 0.591 CB 1.462 111 residues pruned to eliminate duplicates Z: 42 40.956 2.121 0.908 0.702 0.902 0.659 CB 1.457 42 residues pruned to eliminate duplicates Z: 111 60.877 2.209 0.759 0.586 0.918 0.591 CB 1.498 111 residues pruned to eliminate duplicates Z: 115 61.912 2.201 0.825 0.577 0.912 0.614 CB 1.469 115 residues pruned to eliminate duplicates Z: 111 64.299 2.222 0.810 0.614 0.918 0.627 CB 1.491 111 residues pruned to eliminate duplicates Z: 22 29.509 2.251 0.992 0.495 0.905 0.619 CB 1.595 22 residues pruned to eliminate duplicates Z: 23 27.301 2.249 0.898 0.416 0.955 0.545 CB 1.560 23 residues pruned to eliminate duplicates Z: 85 60.108 2.288 0.831 0.566 0.929 0.702 CB 1.581 85 residues pruned to eliminate duplicates Z: 83 58.711 2.297 0.875 0.559 0.915 0.610 CB 1.554 83 residues pruned to eliminate duplicates Z: 26 25.314 2.175 0.881 0.425 0.920 0.640 CB 1.453 26 residues pruned to eliminate duplicates Z: 57 49.708 2.348 0.912 0.531 0.893 0.607 CB 1.607 57 residues pruned to eliminate duplicates Z: 82 58.899 2.290 0.898 0.576 0.914 0.605 CB 1.531 82 residues pruned to eliminate duplicates Z: 23 23.313 2.171 0.798 0.434 0.864 0.500 CB 1.578 23 residues pruned to eliminate duplicates Z: 9 8.679 2.055 0.517 0.437 0.750 0.625 CB 1.401 9 residues pruned to eliminate duplicates Z: 91 60.866 2.230 0.846 0.591 0.933 0.600 CB 1.530 91 residues pruned to eliminate duplicates Z: 35 39.233 2.300 0.921 0.564 0.912 0.647 CB 1.570 35 residues pruned to eliminate duplicates Z: 99 57.794 2.233 0.776 0.550 0.898 0.622 CB 1.561 97 residues pruned to eliminate duplicates Z: 6 3.547 1.826 0.759 0.214 0.800 0.600 CB 0.864 6 residues pruned to eliminate duplicates Z: 85 51.692 2.247 0.749 0.539 0.893 0.643 CB 1.546 85 residues pruned to eliminate duplicates Z: 55 46.430 2.322 0.639 0.601 0.926 0.704 CB 1.629 55 residues pruned to eliminate duplicates Z: 64 47.560 2.273 0.719 0.571 0.921 0.667 CB 1.555 64 residues pruned to eliminate duplicates Z: 112 61.862 2.205 0.799 0.606 0.901 0.595 CB 1.485 112 residues pruned to eliminate duplicates Z: 112 60.412 2.213 0.763 0.600 0.892 0.568 CB 1.497 112 residues pruned to eliminate duplicates Z: 57 48.478 2.320 0.936 0.525 0.875 0.696 CB 1.607 57 residues pruned to eliminate duplicates Z: 76 48.594 2.219 0.759 0.529 0.893 0.573 CB 1.564 76 residues pruned to eliminate duplicates Z: 59 54.300 2.300 0.996 0.557 0.914 0.621 CB 1.609 59 residues pruned to eliminate duplicates Z: 114 62.649 2.217 0.799 0.609 0.903 0.611 CB 1.476 114 residues pruned to eliminate duplicates Z: 65 47.893 2.268 0.756 0.577 0.891 0.625 CB 1.568 65 residues pruned to eliminate duplicates Z: 130 63.610 2.186 0.807 0.582 0.899 0.543 CB 1.457 130 residues pruned to eliminate duplicates Z: 86 53.746 2.264 0.797 0.561 0.882 0.624 CB 1.530 86 residues pruned to eliminate duplicates Z: 86 57.373 2.252 0.847 0.562 0.918 0.553 CB 1.535 86 residues pruned to eliminate duplicates Z: 79 48.352 2.225 0.788 0.554 0.872 0.551 CB 1.498 79 residues pruned to eliminate duplicates Z: 85 60.947 2.214 0.942 0.632 0.917 0.619 CB 1.490 85 residues pruned to eliminate duplicates Z: 81 53.333 2.276 0.796 0.557 0.900 0.663 CB 1.534 81 residues pruned to eliminate duplicates Z: 57 44.364 2.275 0.775 0.588 0.893 0.571 CB 1.512 57 residues pruned to eliminate duplicates Z: 75 49.014 2.247 0.771 0.543 0.905 0.595 CB 1.516 75 residues pruned to eliminate duplicates Z: 65 46.462 2.218 0.854 0.574 0.875 0.609 CB 1.502 65 residues pruned to eliminate duplicates Z: 84 46.986 2.210 0.729 0.538 0.904 0.566 CB 1.438 84 residues pruned to eliminate duplicates Z: 66 51.511 2.278 0.814 0.593 0.908 0.692 CB 1.558 66 residues pruned to eliminate duplicates Z: 76 52.373 2.246 0.766 0.588 0.947 0.680 CB 1.480 76 residues pruned to eliminate duplicates Z: 67 47.683 2.262 0.765 0.601 0.864 0.652 CB 1.546 67 residues pruned to eliminate duplicates Z: 36 46.533 2.402 0.899 0.570 0.943 0.600 CB 1.709 36 residues pruned to eliminate duplicates Z: 85 49.572 2.260 0.753 0.526 0.857 0.571 CB 1.553 85 residues pruned to eliminate duplicates Z: 67 51.409 2.260 0.867 0.591 0.894 0.576 CB 1.538 67 residues pruned to eliminate duplicates Z: 64 52.497 2.296 0.847 0.614 0.905 0.635 CB 1.548 64 residues pruned to eliminate duplicates Z: 64 44.880 2.213 0.776 0.546 0.905 0.571 CB 1.520 64 residues pruned to eliminate duplicates Z: 74 53.989 2.273 0.820 0.602 0.918 0.548 CB 1.511 74 residues pruned to eliminate duplicates Z: 86 54.890 2.254 0.797 0.556 0.894 0.671 CB 1.557 86 residues pruned to eliminate duplicates Z: 66 49.495 2.262 0.789 0.579 0.923 0.662 CB 1.522 66 residues pruned to eliminate duplicates Z: 35 26.269 2.079 0.587 0.555 0.853 0.676 CB 1.518 35 residues pruned to eliminate duplicates Z: 112 58.188 2.167 0.850 0.577 0.883 0.559 CB 1.449 112 residues pruned to eliminate duplicates Z: 38 30.912 2.130 0.633 0.603 0.919 0.676 CB 1.442 38 residues pruned to eliminate duplicates Z: 57 52.199 2.308 0.857 0.583 0.946 0.679 CB 1.588 57 residues pruned to eliminate duplicates Z: 83 49.900 2.243 0.812 0.549 0.866 0.598 CB 1.493 83 residues pruned to eliminate duplicates Z: 85 55.277 2.278 0.797 0.572 0.917 0.619 CB 1.499 85 residues pruned to eliminate duplicates Z: 30 23.193 2.084 0.505 0.550 0.897 0.724 CB 1.458 30 residues pruned to eliminate duplicates Z: 36 28.393 2.145 0.562 0.632 0.886 0.629 CB 1.428 36 residues pruned to eliminate duplicates Z: 66 46.994 2.226 0.793 0.584 0.908 0.554 CB 1.484 66 residues pruned to eliminate duplicates Z: 86 57.960 2.257 0.897 0.584 0.894 0.624 CB 1.515 86 residues pruned to eliminate duplicates Z: 30 23.023 2.085 0.598 0.613 0.862 0.690 CB 1.337 30 residues pruned to eliminate duplicates Z: 85 58.988 2.276 0.857 0.584 0.917 0.631 CB 1.533 85 residues pruned to eliminate duplicates Z: 42 34.489 2.042 0.777 0.554 0.927 0.659 CB 1.519 42 residues pruned to eliminate duplicates Z: 28 26.299 2.076 0.646 0.665 0.926 0.741 CB 1.373 28 residues pruned to eliminate duplicates Z: 114 67.898 2.222 0.925 0.625 0.903 0.664 CB 1.471 114 residues pruned to eliminate duplicates Z: 69 52.573 2.258 0.846 0.581 0.926 0.515 CB 1.526 69 residues pruned to eliminate duplicates Z: 64 54.348 2.268 0.916 0.598 0.921 0.571 CB 1.558 64 residues pruned to eliminate duplicates Z: 116 64.192 2.182 0.910 0.614 0.896 0.565 CB 1.440 116 residues pruned to eliminate duplicates Z: 112 63.249 2.214 0.780 0.620 0.919 0.541 CB 1.481 112 residues pruned to eliminate duplicates Z: 65 51.163 2.282 0.894 0.599 0.891 0.625 CB 1.512 65 residues pruned to eliminate duplicates Z: 81 59.244 2.295 0.931 0.592 0.900 0.650 CB 1.521 81 residues pruned to eliminate duplicates Z: 41 30.476 2.069 0.845 0.546 0.875 0.475 CB 1.378 41 residues pruned to eliminate duplicates Z: 76 52.621 2.254 0.812 0.597 0.920 0.707 CB 1.475 76 residues pruned to eliminate duplicates Z: 66 55.578 2.243 0.938 0.593 0.954 0.569 CB 1.522 66 residues pruned to eliminate duplicates Z: 66 56.976 2.281 0.978 0.601 0.923 0.692 CB 1.542 66 residues pruned to eliminate duplicates Z: 85 56.963 2.255 0.886 0.569 0.905 0.690 CB 1.511 85 residues pruned to eliminate duplicates Z: 28 30.765 2.100 0.882 0.672 0.963 0.741 CB 1.327 28 residues pruned to eliminate duplicates Z: 36 37.294 2.149 0.856 0.666 0.943 0.714 CB 1.438 36 residues pruned to eliminate duplicates Z: 84 59.711 2.252 0.962 0.583 0.916 0.663 CB 1.497 84 residues pruned to eliminate duplicates Z: 84 57.465 2.260 0.885 0.580 0.904 0.687 CB 1.517 84 residues pruned to eliminate duplicates Z: 21 16.424 2.031 0.827 0.460 0.750 0.450 CB 1.374 21 residues pruned to eliminate duplicates Z: 20 19.354 2.026 0.677 0.450 1.000 0.421 CB 1.375 20 residues pruned to eliminate duplicates Z: 9 4.542 1.482 0.588 0.372 0.875 0.375 CA 0.894 9 residues pruned to eliminate duplicates Z: 40 27.676 2.069 0.600 0.503 0.949 0.538 CB 1.408 40 residues pruned to eliminate duplicates Z: 15 18.718 2.108 0.763 0.409 1.000 0.500 CB 1.480 15 residues pruned to eliminate duplicates Z: 18 15.840 1.930 0.892 0.394 0.941 0.471 CB 1.250 18 residues pruned to eliminate duplicates Z: 23 19.730 2.018 0.756 0.472 0.864 0.500 CB 1.414 23 residues pruned to eliminate duplicates Z: 56 32.985 2.017 0.790 0.514 0.909 0.582 CB 1.336 56 residues pruned to eliminate duplicates Z: 21 15.662 1.977 0.791 0.409 0.850 0.600 CB 1.280 21 residues pruned to eliminate duplicates Z: 22 33.047 2.082 0.898 0.869 1.000 0.762 CB 1.334 22 residues pruned to eliminate duplicates Z: 28 35.611 2.254 1.039 0.663 0.889 0.741 CB 1.443 28 residues pruned to eliminate duplicates Z: 40 42.857 2.255 0.981 0.698 0.923 0.718 CB 1.389 40 residues pruned to eliminate duplicates Z: 30 42.459 2.270 1.070 0.793 0.966 0.759 CB 1.344 30 residues pruned to eliminate duplicates Z: 30 43.109 2.259 1.092 0.769 0.966 0.690 CB 1.382 30 residues pruned to eliminate duplicates Z: 30 41.289 2.261 1.040 0.774 0.966 0.690 CB 1.351 30 residues pruned to eliminate duplicates Z: 40 43.727 2.251 1.054 0.703 0.923 0.718 CB 1.364 40 residues pruned to eliminate duplicates Z: 40 42.923 2.265 1.011 0.687 0.897 0.692 CB 1.417 40 residues pruned to eliminate duplicates Z: 29 40.458 2.258 1.096 0.790 0.929 0.750 CB 1.349 29 residues pruned to eliminate duplicates Z: 40 39.933 2.241 0.900 0.677 0.923 0.769 CB 1.382 40 residues pruned to eliminate duplicates Z: 29 44.172 2.275 1.116 0.797 0.964 0.821 CB 1.386 29 residues pruned to eliminate duplicates Z: 102 66.080 2.369 0.779 0.605 0.901 0.673 CB 1.568 102 residues pruned to eliminate duplicates Z: 30 38.367 2.240 1.109 0.762 0.931 0.690 CB 1.284 30 residues pruned to eliminate duplicates Z: 29 44.441 2.273 1.260 0.802 0.964 0.786 CB 1.302 29 residues pruned to eliminate duplicates Z: 40 45.991 2.280 1.068 0.703 0.897 0.692 CB 1.447 40 residues pruned to eliminate duplicates Z: 43 38.901 2.222 0.914 0.648 0.905 0.690 CB 1.359 43 residues pruned to eliminate duplicates Z: 21 49.573 2.478 1.294 0.794 0.950 0.750 CB 1.585 21 residues pruned to eliminate duplicates Z: 46 46.649 2.270 1.041 0.664 0.933 0.689 CB 1.381 46 residues pruned to eliminate duplicates Z: 39 45.648 2.267 1.022 0.690 0.947 0.737 CB 1.432 39 residues pruned to eliminate duplicates Z: 30 39.428 2.237 1.129 0.773 0.931 0.621 CB 1.297 30 residues pruned to eliminate duplicates Z: 30 41.512 2.268 1.111 0.781 0.966 0.759 CB 1.302 30 residues pruned to eliminate duplicates Z: 29 40.702 2.266 1.035 0.786 0.964 0.714 CB 1.345 29 residues pruned to eliminate duplicates Z: 40 39.973 2.264 0.968 0.678 0.923 0.718 CB 1.321 40 residues pruned to eliminate duplicates Z: 85 63.391 2.349 0.876 0.610 0.940 0.655 CB 1.504 85 residues pruned to eliminate duplicates Z: 40 39.981 2.260 0.911 0.673 0.949 0.744 CB 1.333 40 residues pruned to eliminate duplicates Z: 106 67.363 2.330 0.851 0.615 0.905 0.667 CB 1.511 106 residues pruned to eliminate duplicates Z: 22 36.556 2.319 1.082 0.704 0.857 0.714 CB 1.601 22 residues pruned to eliminate duplicates Z: 92 55.921 2.326 0.824 0.561 0.890 0.593 CB 1.462 92 residues pruned to eliminate duplicates Z: 11 21.269 2.396 0.829 0.540 0.900 0.900 CB 1.639 11 residues pruned to eliminate duplicates Z: 63 52.022 2.430 0.864 0.519 0.871 0.565 CB 1.644 63 residues pruned to eliminate duplicates Z: 29 36.164 2.449 0.764 0.501 0.929 0.571 CB 1.701 29 residues pruned to eliminate duplicates Z: 77 67.181 2.441 0.947 0.607 0.908 0.684 CB 1.613 77 residues pruned to eliminate duplicates Z: 126 63.083 2.297 0.742 0.555 0.888 0.608 CB 1.504 126 residues pruned to eliminate duplicates Z: 95 65.216 2.379 0.848 0.576 0.926 0.628 CB 1.537 95 residues pruned to eliminate duplicates Z: 75 51.520 2.402 0.619 0.554 0.905 0.649 CB 1.613 75 residues pruned to eliminate duplicates Z: 63 52.068 2.445 0.756 0.514 0.935 0.548 CB 1.624 63 residues pruned to eliminate duplicates Z: 27 22.235 2.158 0.737 0.477 0.846 0.577 CB 1.408 27 residues pruned to eliminate duplicates Z: 60 57.499 2.359 1.005 0.636 0.932 0.610 CB 1.495 60 residues pruned to eliminate duplicates Z: 6 3.335 1.734 0.717 0.337 0.800 0.400 CA 0.748 6 residues pruned to eliminate duplicates Z: 51 44.151 2.276 0.926 0.610 0.880 0.620 CB 1.458 51 residues pruned to eliminate duplicates Z: 6 3.510 1.704 0.561 0.381 0.800 0.200 CA 0.837 6 residues pruned to eliminate duplicates Z: 108 56.916 2.266 0.778 0.559 0.888 0.579 CB 1.453 108 residues pruned to eliminate duplicates Z: 79 45.990 2.289 0.707 0.501 0.859 0.577 CB 1.549 79 residues pruned to eliminate duplicates Z: 58 45.777 2.359 0.658 0.543 0.930 0.596 CB 1.598 58 residues pruned to eliminate duplicates Z: 65 48.689 2.403 0.611 0.570 0.906 0.625 CB 1.621 65 residues pruned to eliminate duplicates Z: 46 56.858 2.430 1.036 0.587 0.978 0.600 CB 1.612 46 residues pruned to eliminate duplicates Z: 64 54.056 2.380 0.937 0.508 0.905 0.587 CB 1.620 64 residues pruned to eliminate duplicates Z: 86 59.609 2.358 0.958 0.588 0.847 0.624 CB 1.519 86 residues pruned to eliminate duplicates Z: 80 58.137 2.353 0.801 0.570 0.899 0.633 CB 1.605 80 residues pruned to eliminate duplicates Z: 67 58.523 2.348 0.940 0.620 0.909 0.606 CB 1.553 67 residues pruned to eliminate duplicates Z: 85 48.683 2.233 0.775 0.521 0.881 0.560 CB 1.490 93 residues pruned to eliminate duplicates Z: 38 45.985 2.394 0.953 0.544 0.946 0.649 CB 1.638 38 residues pruned to eliminate duplicates Z: 65 50.319 2.399 0.899 0.504 0.859 0.562 CB 1.600 65 residues pruned to eliminate duplicates Z: 45 52.410 2.465 0.992 0.536 0.932 0.614 CB 1.666 45 residues pruned to eliminate duplicates Z: 77 51.111 2.335 0.727 0.535 0.868 0.579 CB 1.618 77 residues pruned to eliminate duplicates Z: 63 57.098 2.435 0.966 0.520 0.903 0.645 CB 1.643 63 residues pruned to eliminate duplicates Z: 89 64.174 2.328 0.937 0.580 0.920 0.670 CB 1.527 89 residues pruned to eliminate duplicates Z: 78 62.294 2.361 0.934 0.572 0.922 0.649 CB 1.573 78 residues pruned to eliminate duplicates Z: 108 70.771 2.321 0.938 0.611 0.916 0.626 CB 1.495 108 residues pruned to eliminate duplicates Z: 58 50.726 2.354 0.786 0.563 0.930 0.632 CB 1.616 58 residues pruned to eliminate duplicates Z: 38 44.371 2.416 1.032 0.536 0.919 0.595 CB 1.560 38 residues pruned to eliminate duplicates Z: 78 60.383 2.399 0.963 0.566 0.870 0.597 CB 1.575 78 residues pruned to eliminate duplicates Z: 74 55.489 2.353 0.826 0.544 0.890 0.603 CB 1.626 74 residues pruned to eliminate duplicates Z: 57 56.036 2.357 0.956 0.572 0.946 0.679 CB 1.602 57 residues pruned to eliminate duplicates Z: 55 54.409 2.390 1.051 0.530 0.907 0.611 CB 1.616 55 residues pruned to eliminate duplicates Z: 103 71.920 2.346 0.928 0.610 0.922 0.686 CB 1.539 103 residues pruned to eliminate duplicates Z: 20 17.248 2.150 0.737 0.446 0.895 0.368 CB 1.251 20 residues pruned to eliminate duplicates Z: 57 53.470 2.379 1.085 0.508 0.911 0.607 CB 1.569 57 residues pruned to eliminate duplicates Z: 60 60.015 2.371 0.948 0.587 0.983 0.644 CB 1.583 60 residues pruned to eliminate duplicates Z: 42 36.387 2.346 0.872 0.485 0.878 0.512 CB 1.496 42 residues pruned to eliminate duplicates Z: 38 52.077 2.405 1.233 0.588 0.919 0.595 CB 1.595 38 residues pruned to eliminate duplicates Z: 40 46.692 2.420 1.169 0.551 0.872 0.615 CB 1.555 40 residues pruned to eliminate duplicates Z: 85 55.331 2.313 0.972 0.555 0.857 0.631 CB 1.464 85 residues pruned to eliminate duplicates Z: 79 56.505 2.331 0.861 0.574 0.897 0.551 CB 1.531 79 residues pruned to eliminate duplicates Z: 70 52.616 2.288 0.809 0.574 0.913 0.638 CB 1.560 70 residues pruned to eliminate duplicates Z: 32 23.744 2.183 0.413 0.637 0.839 0.677 CB 1.450 32 residues pruned to eliminate duplicates Z: 78 61.582 2.370 0.955 0.563 0.883 0.675 CB 1.613 78 residues pruned to eliminate duplicates Z: 74 61.616 2.410 0.908 0.577 0.904 0.699 CB 1.611 74 residues pruned to eliminate duplicates Z: 53 54.986 2.409 1.079 0.556 0.923 0.673 CB 1.562 53 residues pruned to eliminate duplicates Z: 13 16.492 2.176 0.666 0.502 0.917 0.667 CB 1.430 13 residues pruned to eliminate duplicates Z: 35 23.706 2.135 0.509 0.564 0.765 0.588 CB 1.550 35 residues pruned to eliminate duplicates Z: 21 18.871 2.063 0.397 0.588 0.900 0.750 CA 1.495 21 residues pruned to eliminate duplicates Z: 50 54.395 2.437 1.049 0.571 0.918 0.714 CB 1.583 50 residues pruned to eliminate duplicates Z: 33 28.119 2.129 0.482 0.631 0.906 0.750 CB 1.536 33 residues pruned to eliminate duplicates Z: 23 26.806 2.103 0.462 0.621 1.000 0.682 CB 1.660 23 residues pruned to eliminate duplicates Z: 27 26.922 2.158 0.501 0.644 0.923 0.846 CB 1.544 27 residues pruned to eliminate duplicates Z: 97 74.795 2.398 0.955 0.596 0.917 0.708 CB 1.621 97 residues pruned to eliminate duplicates Z: 62 55.907 2.348 0.935 0.577 0.902 0.754 CB 1.622 62 residues pruned to eliminate duplicates Z: 29 27.255 2.192 0.615 0.614 0.857 0.607 CB 1.524 29 residues pruned to eliminate duplicates Z: 32 26.466 2.138 0.530 0.607 0.871 0.613 CB 1.507 32 residues pruned to eliminate duplicates Z: 42 27.085 2.094 0.717 0.485 0.829 0.634 CB 1.441 42 residues pruned to eliminate duplicates Z: 21 26.556 2.201 0.605 0.629 0.950 0.750 CB 1.567 21 residues pruned to eliminate duplicates Z: 32 20.435 1.977 0.580 0.518 0.839 0.452 CB 1.375 32 residues pruned to eliminate duplicates Z: 27 29.992 2.236 0.661 0.628 0.885 0.654 CB 1.587 27 residues pruned to eliminate duplicates Z: 62 56.571 2.292 1.005 0.596 0.918 0.639 CB 1.567 62 residues pruned to eliminate duplicates Z: 47 35.230 2.126 0.843 0.496 0.891 0.587 CB 1.493 40 residues pruned to eliminate duplicates Z: 41 33.226 2.125 0.908 0.490 0.900 0.575 CB 1.454 41 residues pruned to eliminate duplicates Z: 26 27.124 2.062 0.732 0.628 0.960 0.600 CB 1.402 26 residues pruned to eliminate duplicates Z: 45 34.766 2.144 0.925 0.538 0.864 0.614 CB 1.417 45 residues pruned to eliminate duplicates Z: 71 52.707 2.276 0.954 0.543 0.914 0.614 CB 1.486 71 residues pruned to eliminate duplicates Z: 39 20.255 2.050 0.717 0.403 0.737 0.579 CB 1.403 39 residues pruned to eliminate duplicates Z: 23 19.834 2.096 1.027 0.406 0.773 0.545 CB 1.422 23 residues pruned to eliminate duplicates Z: 18 18.747 2.089 1.022 0.302 0.824 0.471 CB 1.629 18 residues pruned to eliminate duplicates Z: 18 21.202 2.098 1.092 0.327 0.882 0.588 CB 1.605 18 residues pruned to eliminate duplicates Z: 20 20.115 2.044 1.149 0.290 0.842 0.474 CB 1.578 20 residues pruned to eliminate duplicates Z: 27 18.811 1.957 0.797 0.380 0.808 0.500 CB 1.476 27 residues pruned to eliminate duplicates Z: 40 33.336 2.093 0.851 0.510 0.923 0.718 CB 1.477 40 residues pruned to eliminate duplicates Z: 38 40.575 2.161 1.074 0.547 0.946 0.676 CB 1.502 38 residues pruned to eliminate duplicates Z: 24 21.267 2.063 0.951 0.402 0.913 0.652 CB 1.337 24 residues pruned to eliminate duplicates Z: 21 19.692 2.084 0.881 0.408 0.900 0.600 CB 1.375 21 residues pruned to eliminate duplicates Z: 29 21.974 2.057 0.756 0.478 0.893 0.464 CB 1.316 29 residues pruned to eliminate duplicates Z: 24 22.531 2.107 0.924 0.436 0.913 0.435 CB 1.355 23 residues pruned to eliminate duplicates Z: 6 2.001 1.565 1.099 0.276 0.600 0.400 CA 0.585 6 residues pruned to eliminate duplicates Z: 9 8.324 1.977 0.929 0.474 0.750 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 30 25.621 2.160 0.985 0.418 0.862 0.517 CB 1.403 23 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 5 B: 129 C: 130 CC for partial structure against native data = 43.42 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.528, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.612, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.766, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.770, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.775, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.777, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1665 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 50.135 2.473 1.312 0.805 0.950 0.800 CB 1.582 B: 20 34.184 2.169 0.941 0.882 1.000 0.789 CB 1.347 12 residues pruned to eliminate duplicates C: 86 48.850 2.225 0.782 0.523 0.871 0.541 CB 1.501 D: 67 51.376 2.263 0.833 0.594 0.924 0.697 CB 1.507 75 residues pruned to eliminate duplicates E: 28 22.007 2.086 0.456 0.571 0.889 0.519 CB 1.465 F: 67 55.328 2.363 0.905 0.611 0.879 0.652 CB 1.548 29 residues pruned to eliminate duplicates G: 85 58.395 2.261 0.902 0.562 0.905 0.583 CB 1.543 77 residues pruned to eliminate duplicates H: 15 40.399 2.325 1.157 0.911 1.000 0.857 CB 1.525 15 residues pruned to eliminate duplicates I: 21 31.241 2.162 0.819 0.880 1.000 0.900 CB 1.287 21 residues pruned to eliminate duplicates J: 39 43.928 2.452 0.869 0.523 0.895 0.526 CB 1.699 21 residues pruned to eliminate duplicates K: 21 32.418 2.178 0.876 0.883 0.950 0.900 CB 1.351 21 residues pruned to eliminate duplicates L: 42 37.955 2.091 0.820 0.689 0.878 0.610 CB 1.492 16 residues pruned to eliminate duplicates M: 22 31.287 2.069 0.798 0.848 0.952 0.714 CB 1.430 22 residues pruned to eliminate duplicates N: 41 34.259 2.120 0.867 0.503 0.925 0.575 CB 1.475 28 residues pruned to eliminate duplicates O: 22 18.425 2.047 1.012 0.338 0.810 0.429 CB 1.438 22 residues pruned to eliminate duplicates P: 21 47.765 2.457 1.211 0.809 0.950 0.900 CB 1.581 21 residues pruned to eliminate duplicates Q: 23 22.171 2.167 0.371 0.632 0.909 0.682 CB 1.546 23 residues pruned to eliminate duplicates R: 85 60.499 2.358 0.824 0.583 0.929 0.619 CB 1.527 85 residues pruned to eliminate duplicates S: 33 33.976 2.008 0.882 0.744 0.938 0.625 CB 1.363 33 residues pruned to eliminate duplicates T: 21 34.350 2.110 0.875 0.878 1.000 0.800 CB 1.409 21 residues pruned to eliminate duplicates U: 10 24.178 2.293 0.979 0.893 0.778 0.556 CB 1.639 10 residues pruned to eliminate duplicates V: 11 21.420 2.082 0.745 0.881 0.900 0.600 CB 1.500 11 residues pruned to eliminate duplicates W: 10 26.744 2.216 0.982 0.888 0.889 0.556 CA 1.645 10 residues pruned to eliminate duplicates X: 123 71.098 2.335 0.848 0.580 0.902 0.623 CB 1.533 118 residues pruned to eliminate duplicates Y: 22 32.702 2.078 0.804 0.876 1.000 0.810 CB 1.384 22 residues pruned to eliminate duplicates Z: 63 49.897 2.266 0.830 0.572 0.919 0.661 CB 1.551 63 residues pruned to eliminate duplicates Z: 46 62.466 2.403 1.190 0.600 0.956 0.711 CB 1.683 46 residues pruned to eliminate duplicates Z: 21 28.270 2.002 0.675 0.904 1.000 0.750 CB 1.343 21 residues pruned to eliminate duplicates Z: 22 23.545 2.235 0.925 0.412 0.810 0.571 CB 1.618 22 residues pruned to eliminate duplicates Z: 13 28.128 2.304 1.281 0.460 1.000 0.500 CB 1.609 13 residues pruned to eliminate duplicates Z: 19 30.155 2.083 0.750 0.947 1.000 0.722 CB 1.347 19 residues pruned to eliminate duplicates Z: 10 29.047 2.337 0.822 0.908 1.000 0.889 CB 1.615 10 residues pruned to eliminate duplicates Z: 94 51.268 2.153 0.825 0.548 0.914 0.559 CB 1.413 75 residues pruned to eliminate duplicates Z: 10 25.978 2.305 0.953 0.859 0.889 0.778 CA 1.592 10 residues pruned to eliminate duplicates Z: 15 14.164 1.969 0.720 0.422 0.786 0.571 CB 1.543 15 residues pruned to eliminate duplicates Z: 23 23.966 2.227 0.721 0.460 0.909 0.591 CB 1.528 23 residues pruned to eliminate duplicates Z: 9 30.341 2.360 1.093 0.868 0.875 0.500 CB 1.814 9 residues pruned to eliminate duplicates Z: 14 36.457 2.356 0.815 0.934 1.000 0.846 CB 1.649 14 residues pruned to eliminate duplicates Z: 30 40.380 2.241 1.010 0.776 0.966 0.759 CB 1.350 30 residues pruned to eliminate duplicates Z: 8 16.607 2.156 0.640 0.872 0.857 0.857 CA 1.510 8 residues pruned to eliminate duplicates Z: 46 25.631 2.042 0.654 0.423 0.844 0.533 CB 1.451 46 residues pruned to eliminate duplicates Z: 12 18.091 2.057 0.224 0.915 1.000 0.909 CA 1.532 12 residues pruned to eliminate duplicates Z: 13 15.301 2.197 0.578 0.429 0.833 0.750 CB 1.646 13 residues pruned to eliminate duplicates Z: 29 40.378 2.244 1.001 0.793 0.964 0.714 CB 1.363 29 residues pruned to eliminate duplicates Z: 21 15.620 2.021 0.635 0.369 0.950 0.450 CB 1.281 21 residues pruned to eliminate duplicates Z: 11 35.431 2.162 1.222 0.905 1.000 0.700 CB 1.660 11 residues pruned to eliminate duplicates Z: 56 44.307 2.311 0.739 0.487 0.927 0.545 CB 1.625 56 residues pruned to eliminate duplicates Z: 79 59.203 2.366 0.895 0.581 0.872 0.615 CB 1.586 79 residues pruned to eliminate duplicates Z: 22 27.180 1.864 0.970 0.897 0.952 0.524 CB 1.214 22 residues pruned to eliminate duplicates Z: 11 27.996 2.195 0.932 0.914 1.000 0.800 CB 1.477 11 residues pruned to eliminate duplicates Z: 12 20.993 2.075 0.358 0.885 1.000 0.818 CA 1.623 12 residues pruned to eliminate duplicates Z: 13 21.224 2.030 0.361 0.925 1.000 0.833 CB 1.556 13 residues pruned to eliminate duplicates Z: 12 16.114 2.080 -0.007 0.905 1.000 0.909 CA 1.674 12 residues pruned to eliminate duplicates Z: 33 31.362 2.021 0.920 0.746 0.875 0.469 CB 1.311 33 residues pruned to eliminate duplicates Z: 82 55.736 2.218 0.914 0.576 0.938 0.642 CB 1.445 84 residues pruned to eliminate duplicates Z: 56 51.128 2.312 0.833 0.599 0.927 0.673 CB 1.596 56 residues pruned to eliminate duplicates Z: 23 21.136 2.136 0.699 0.441 0.864 0.545 CB 1.528 23 residues pruned to eliminate duplicates Z: 79 56.918 2.353 0.716 0.545 0.936 0.551 CB 1.631 79 residues pruned to eliminate duplicates Z: 12 23.522 2.082 0.544 0.874 1.000 0.727 CA 1.606 12 residues pruned to eliminate duplicates Z: 29 23.309 2.061 0.464 0.623 0.929 0.679 CB 1.400 29 residues pruned to eliminate duplicates Z: 11 16.358 2.110 0.343 0.872 0.800 0.600 CA 1.663 11 residues pruned to eliminate duplicates Z: 21 31.673 2.178 0.765 0.892 1.000 0.750 CB 1.324 21 residues pruned to eliminate duplicates Z: 32 46.486 2.354 1.186 0.556 0.935 0.548 CB 1.643 32 residues pruned to eliminate duplicates Z: 15 16.069 2.243 0.691 0.422 0.857 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 13.748 2.247 0.972 0.651 0.750 0.625 CB 1.270 9 residues pruned to eliminate duplicates Z: 14 15.691 1.876 0.290 0.821 0.923 0.846 CA 1.474 14 residues pruned to eliminate duplicates Z: 11 18.177 2.151 0.612 0.902 1.000 0.900 CB 1.183 11 residues pruned to eliminate duplicates Z: 21 21.182 2.191 0.912 0.429 0.750 0.600 CB 1.623 21 residues pruned to eliminate duplicates Z: 63 47.834 2.259 0.803 0.579 0.903 0.629 CB 1.531 63 residues pruned to eliminate duplicates Z: 85 48.746 2.209 0.787 0.530 0.869 0.571 CB 1.506 85 residues pruned to eliminate duplicates Z: 83 50.963 2.241 0.858 0.569 0.878 0.585 CB 1.441 83 residues pruned to eliminate duplicates Z: 6 10.128 2.180 0.601 0.592 0.800 0.600 CB 1.486 6 residues pruned to eliminate duplicates Z: 11 24.070 2.206 0.525 0.921 1.000 0.700 CB 1.592 11 residues pruned to eliminate duplicates Z: 41 32.057 2.158 0.668 0.465 0.925 0.550 CB 1.577 41 residues pruned to eliminate duplicates Z: 71 50.131 2.260 0.673 0.607 0.914 0.629 CB 1.565 71 residues pruned to eliminate duplicates Z: 11 23.161 2.233 0.839 0.868 1.000 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 22 33.096 2.080 0.819 0.872 1.000 0.810 CB 1.391 22 residues pruned to eliminate duplicates Z: 19 13.139 1.916 0.548 0.317 0.889 0.500 CB 1.437 19 residues pruned to eliminate duplicates Z: 28 27.693 2.183 0.621 0.632 0.889 0.704 CB 1.497 28 residues pruned to eliminate duplicates Z: 21 31.444 2.008 0.839 0.915 1.000 0.500 CB 1.346 22 residues pruned to eliminate duplicates Z: 19 19.309 2.051 0.348 0.690 1.000 0.889 CB 1.383 19 residues pruned to eliminate duplicates Z: 13 15.580 1.843 0.459 0.918 0.917 0.750 CB 1.287 13 residues pruned to eliminate duplicates Z: 7 5.920 1.911 -0.231 0.619 1.000 0.667 CB 1.470 Z: 10 15.970 2.228 0.497 0.592 0.889 0.889 CA 1.644 10 residues pruned to eliminate duplicates Z: 7 10.855 1.591 0.958 0.734 1.000 0.500 CA 1.153 7 residues pruned to eliminate duplicates Z: 22 29.347 2.014 0.612 0.913 1.000 0.857 CB 1.396 22 residues pruned to eliminate duplicates Z: 32 20.347 2.067 0.930 0.407 0.742 0.484 CB 1.362 32 residues pruned to eliminate duplicates Z: 14 10.939 1.827 0.422 0.501 0.923 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 77 56.257 2.370 0.701 0.564 0.921 0.605 CB 1.634 77 residues pruned to eliminate duplicates Z: 17 19.881 2.016 1.219 0.414 0.875 0.562 CB 1.389 17 residues pruned to eliminate duplicates Z: 33 32.769 2.035 0.918 0.728 0.906 0.500 CB 1.333 33 residues pruned to eliminate duplicates Z: 14 10.113 1.664 0.664 0.420 0.846 0.538 CB 1.301 Z: 30 36.466 2.206 0.899 0.758 0.931 0.690 CB 1.381 30 residues pruned to eliminate duplicates Z: 77 62.251 2.390 0.904 0.581 0.895 0.592 CB 1.623 77 residues pruned to eliminate duplicates Z: 15 20.530 2.071 0.869 0.519 0.929 0.643 CB 1.498 15 residues pruned to eliminate duplicates Z: 21 25.167 2.000 0.619 0.891 0.950 0.800 CB 1.315 21 residues pruned to eliminate duplicates Z: 57 51.086 2.296 0.963 0.563 0.911 0.679 CB 1.564 57 residues pruned to eliminate duplicates Z: 87 71.312 2.431 1.069 0.582 0.895 0.651 CB 1.578 87 residues pruned to eliminate duplicates Z: 37 29.724 2.008 0.740 0.696 0.917 0.583 CB 1.294 37 residues pruned to eliminate duplicates Z: 8 7.042 1.617 0.555 0.460 0.857 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 14.701 1.821 0.894 0.881 1.000 0.833 CA 1.260 7 residues pruned to eliminate duplicates Z: 66 51.002 2.266 0.812 0.604 0.923 0.600 CB 1.512 66 residues pruned to eliminate duplicates Z: 22 32.734 1.986 0.940 0.904 1.000 0.381 CB 1.321 21 residues pruned to eliminate duplicates Z: 56 50.650 2.397 0.826 0.569 0.927 0.600 CB 1.574 56 residues pruned to eliminate duplicates Z: 18 18.016 2.103 0.977 0.315 0.824 0.412 CB 1.566 18 residues pruned to eliminate duplicates Z: 36 28.413 2.128 0.569 0.617 0.886 0.571 CB 1.453 36 residues pruned to eliminate duplicates Z: 9 6.903 1.717 0.677 0.399 0.750 0.625 CA 1.258 Z: 12 20.675 1.921 0.676 0.939 1.000 1.000 CB 1.346 12 residues pruned to eliminate duplicates Z: 6 13.877 2.037 0.543 0.754 1.000 0.400 CB 1.574 6 residues pruned to eliminate duplicates Z: 14 36.849 2.272 0.921 0.894 1.000 0.769 CA 1.680 14 residues pruned to eliminate duplicates Z: 19 25.396 2.046 0.481 0.953 0.944 0.889 CB 1.440 19 residues pruned to eliminate duplicates Z: 6 15.398 2.165 1.182 0.806 1.000 1.000 CB 1.116 7 residues pruned to eliminate duplicates Z: 12 4.520 1.479 0.535 0.233 0.818 0.455 CB 1.001 12 residues pruned to eliminate duplicates Z: 7 11.884 1.656 1.075 0.625 1.000 0.667 CB 1.255 Z: 20 14.952 1.905 0.780 0.281 0.947 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 84 53.462 2.250 0.801 0.546 0.904 0.602 CB 1.533 84 residues pruned to eliminate duplicates Z: 6 6.801 1.611 0.450 0.608 1.000 0.800 CA 1.174 6 residues pruned to eliminate duplicates Z: 68 61.448 2.425 0.982 0.594 0.910 0.672 CB 1.568 68 residues pruned to eliminate duplicates Z: 12 12.788 1.876 0.224 0.909 1.000 0.818 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 16.812 2.216 0.929 0.492 0.875 0.625 CA 1.602 9 residues pruned to eliminate duplicates Z: 25 30.162 2.345 0.985 0.509 0.875 0.708 CB 1.499 25 residues pruned to eliminate duplicates Z: 10 10.627 2.144 0.283 0.856 0.667 0.333 CB 1.424 10 residues pruned to eliminate duplicates Z: 113 66.057 2.215 0.835 0.610 0.911 0.652 CB 1.520 113 residues pruned to eliminate duplicates Z: 58 44.202 2.255 0.724 0.566 0.930 0.561 CB 1.520 58 residues pruned to eliminate duplicates Z: 47 33.132 2.194 0.617 0.507 0.913 0.543 CB 1.498 47 residues pruned to eliminate duplicates Z: 22 41.688 2.378 1.186 0.776 0.952 0.714 CB 1.440 22 residues pruned to eliminate duplicates Z: 16 31.737 2.381 1.049 0.587 0.933 0.667 CB 1.655 16 residues pruned to eliminate duplicates Z: 29 20.200 2.003 0.384 0.568 0.821 0.607 CB 1.570 29 residues pruned to eliminate duplicates Z: 13 5.963 1.810 0.219 0.448 0.750 0.417 CB 1.097 13 residues pruned to eliminate duplicates Z: 6 5.599 1.763 0.198 0.802 0.800 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 12 24.323 2.081 0.850 0.929 0.909 0.818 CB 1.466 12 residues pruned to eliminate duplicates Z: 12 25.596 2.159 1.250 0.463 0.909 0.818 CB 1.815 12 residues pruned to eliminate duplicates Z: 16 11.576 1.927 0.510 0.394 0.800 0.600 CB 1.436 16 residues pruned to eliminate duplicates Z: 21 14.732 1.761 0.221 0.811 0.900 0.650 CA 1.298 21 residues pruned to eliminate duplicates Z: 11 29.916 2.004 1.231 0.918 1.000 0.700 CB 1.492 11 residues pruned to eliminate duplicates Z: 12 13.604 1.838 0.328 0.923 1.000 0.909 CB 1.181 12 residues pruned to eliminate duplicates Z: 55 30.733 1.991 0.749 0.526 0.907 0.593 CB 1.290 55 residues pruned to eliminate duplicates Z: 27 15.036 1.853 0.226 0.589 0.885 0.654 CB 1.348 27 residues pruned to eliminate duplicates Z: 14 10.618 1.680 -0.044 0.908 1.000 1.000 CA 1.302 14 residues pruned to eliminate duplicates Z: 7 18.816 1.970 1.238 0.607 1.000 0.833 CB 1.573 7 residues pruned to eliminate duplicates Z: 79 49.045 2.224 0.796 0.500 0.897 0.615 CB 1.549 79 residues pruned to eliminate duplicates Z: 11 10.952 1.939 -0.038 0.891 1.000 0.900 CB 1.335 11 residues pruned to eliminate duplicates Z: 8 7.755 1.623 0.860 0.564 0.857 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 27 14.950 1.919 0.186 0.563 0.885 0.615 CB 1.371 27 residues pruned to eliminate duplicates Z: 29 25.954 2.009 0.757 0.608 0.893 0.679 CB 1.404 29 residues pruned to eliminate duplicates Z: 12 9.758 1.988 0.324 0.502 0.909 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 9 5.444 1.752 -0.281 0.659 1.000 0.625 CB 1.319 Z: 6 5.128 1.865 -0.259 0.639 1.000 0.600 C 1.457 6 residues pruned to eliminate duplicates Z: 65 58.557 2.385 0.931 0.545 0.938 0.625 CB 1.622 65 residues pruned to eliminate duplicates Z: 54 47.418 2.263 0.973 0.589 0.868 0.585 CB 1.543 54 residues pruned to eliminate duplicates Z: 8 4.910 1.730 0.482 0.377 0.714 0.571 N 1.156 Z: 38 24.886 2.109 0.660 0.437 0.865 0.541 CB 1.443 38 residues pruned to eliminate duplicates Z: 56 53.399 2.406 0.841 0.542 0.927 0.636 CB 1.682 56 residues pruned to eliminate duplicates Z: 13 12.503 1.969 0.355 0.581 0.833 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 36 47.935 2.447 0.997 0.556 0.971 0.629 CB 1.616 36 residues pruned to eliminate duplicates Z: 6 4.800 1.560 0.049 0.772 1.000 0.800 CA 1.031 6 residues pruned to eliminate duplicates Z: 29 27.254 2.162 0.871 0.519 0.857 0.536 CB 1.458 29 residues pruned to eliminate duplicates Z: 92 63.203 2.223 0.968 0.595 0.912 0.571 CB 1.516 92 residues pruned to eliminate duplicates Z: 15 20.447 1.972 0.948 0.561 1.000 0.714 CB 1.340 21 residues pruned to eliminate duplicates Z: 58 47.769 2.251 0.740 0.611 0.912 0.614 CB 1.593 58 residues pruned to eliminate duplicates Z: 22 22.242 1.963 0.388 0.899 0.905 0.857 CB 1.408 22 residues pruned to eliminate duplicates Z: 11 23.208 2.333 1.031 0.541 0.900 0.600 CB 1.653 11 residues pruned to eliminate duplicates Z: 8 5.863 1.884 0.443 0.489 0.714 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 30 34.726 1.986 0.919 0.781 0.966 0.793 CB 1.368 30 residues pruned to eliminate duplicates Z: 16 16.806 2.114 0.664 0.577 0.800 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 28 36.484 2.414 0.894 0.544 0.852 0.556 CB 1.727 28 residues pruned to eliminate duplicates Z: 20 24.788 1.860 0.746 0.837 0.947 0.737 CA 1.383 20 residues pruned to eliminate duplicates Z: 23 19.372 2.195 0.772 0.346 0.818 0.318 CB 1.533 23 residues pruned to eliminate duplicates Z: 35 22.852 1.999 0.812 0.438 0.882 0.529 CB 1.307 49 residues pruned to eliminate duplicates Z: 49 38.120 2.197 0.754 0.577 0.896 0.667 CB 1.481 49 residues pruned to eliminate duplicates Z: 7 5.372 1.587 0.097 0.621 0.833 0.667 O 1.348 Z: 26 24.651 2.157 0.829 0.531 0.880 0.480 CB 1.376 26 residues pruned to eliminate duplicates Z: 6 2.096 1.581 -0.066 0.482 0.600 0.200 O 1.078 Z: 14 12.314 1.703 0.256 0.841 1.000 0.538 CB 1.191 14 residues pruned to eliminate duplicates Z: 22 29.544 2.001 0.596 0.915 1.000 0.952 CB 1.427 22 residues pruned to eliminate duplicates Z: 10 10.251 1.907 -0.004 0.920 1.000 1.000 CB 1.267 10 residues pruned to eliminate duplicates Z: 8 6.486 1.482 0.751 0.504 0.714 0.714 N 1.318 Z: 59 39.572 2.310 0.494 0.581 0.897 0.655 CB 1.554 59 residues pruned to eliminate duplicates Z: 29 19.524 2.039 0.283 0.546 0.893 0.607 CB 1.510 29 residues pruned to eliminate duplicates Z: 7 9.198 1.750 0.789 0.513 0.833 0.500 CA 1.421 7 residues pruned to eliminate duplicates Z: 13 8.397 1.642 0.346 0.446 0.833 0.417 CB 1.391 Z: 13 40.539 2.442 1.017 0.931 1.000 1.000 CB 1.660 13 residues pruned to eliminate duplicates Z: 12 18.921 1.917 0.578 0.941 1.000 0.727 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 2.635 1.790 -0.035 0.596 1.000 0.833 CB 0.568 7 residues pruned to eliminate duplicates Z: 9 10.034 2.014 0.317 0.504 1.000 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 21 20.688 2.210 0.657 0.460 0.900 0.550 CB 1.463 21 residues pruned to eliminate duplicates Z: 87 61.267 2.223 0.940 0.617 0.919 0.640 CB 1.493 87 residues pruned to eliminate duplicates Z: 17 13.112 1.789 0.411 0.853 0.938 0.500 CB 1.023 17 residues pruned to eliminate duplicates Z: 11 12.498 1.928 0.742 0.525 0.800 0.500 CA 1.436 11 residues pruned to eliminate duplicates Z: 41 24.371 2.096 0.514 0.516 0.775 0.550 CB 1.542 41 residues pruned to eliminate duplicates Z: 17 12.076 1.934 0.439 0.402 0.812 0.500 CB 1.480 17 residues pruned to eliminate duplicates Z: 21 29.824 1.996 0.710 0.887 1.000 0.850 CB 1.409 21 residues pruned to eliminate duplicates Z: 18 28.351 2.061 0.556 0.931 1.000 0.941 CB 1.498 18 residues pruned to eliminate duplicates Z: 22 44.049 2.416 1.085 0.785 0.952 0.810 CB 1.560 22 residues pruned to eliminate duplicates Z: 26 15.619 2.029 0.746 0.406 0.760 0.480 CB 1.280 26 residues pruned to eliminate duplicates Z: 9 6.295 1.481 0.506 0.531 0.875 0.750 CB 1.106 8 residues pruned to eliminate duplicates Z: 9 23.960 2.114 0.931 0.896 1.000 0.500 CB 1.486 9 residues pruned to eliminate duplicates Z: 8 5.986 1.839 0.306 0.433 0.857 0.286 CB 1.178 Z: 43 50.391 2.406 1.049 0.553 0.881 0.667 CB 1.701 43 residues pruned to eliminate duplicates Z: 26 21.387 1.951 0.681 0.709 0.920 0.640 CB 1.172 26 residues pruned to eliminate duplicates Z: 7 5.680 1.604 0.435 0.569 0.833 0.833 CB 1.131 7 residues pruned to eliminate duplicates Z: 12 9.894 2.039 0.555 0.411 0.727 0.636 CB 1.421 12 residues pruned to eliminate duplicates Z: 9 7.291 1.651 1.010 0.545 0.875 0.625 CB 0.850 9 residues pruned to eliminate duplicates Z: 30 38.038 2.221 0.976 0.770 0.966 0.759 CB 1.312 30 residues pruned to eliminate duplicates Z: 79 68.830 2.387 0.998 0.592 0.923 0.654 CB 1.622 79 residues pruned to eliminate duplicates Z: 16 30.284 2.111 0.999 0.848 0.933 0.933 CA 1.472 16 residues pruned to eliminate duplicates Z: 30 41.431 2.216 1.104 0.771 0.931 0.690 CB 1.394 30 residues pruned to eliminate duplicates Z: 7 3.166 1.796 -0.078 0.474 1.000 0.667 CB 0.802 7 residues pruned to eliminate duplicates Z: 16 13.775 2.100 0.561 0.342 0.867 0.400 CB 1.487 16 residues pruned to eliminate duplicates Z: 11 22.148 2.254 1.082 0.524 0.900 0.800 CB 1.620 11 residues pruned to eliminate duplicates Z: 22 31.450 2.088 0.789 0.876 1.000 0.714 CB 1.336 22 residues pruned to eliminate duplicates Z: 57 51.707 2.268 0.906 0.613 0.946 0.679 CB 1.518 57 residues pruned to eliminate duplicates Z: 31 22.538 1.961 0.484 0.539 0.967 0.467 CB 1.408 31 residues pruned to eliminate duplicates Z: 12 7.902 1.587 0.339 0.490 0.909 0.545 C 1.247 7 residues pruned to eliminate duplicates Z: 6 5.359 1.759 0.363 0.523 0.800 0.600 C 1.222 6 residues pruned to eliminate duplicates Z: 6 6.354 1.508 0.258 0.769 1.000 0.800 CB 1.180 Z: 20 20.058 1.959 0.441 0.662 0.947 0.737 CB 1.481 20 residues pruned to eliminate duplicates Z: 22 30.148 2.044 0.847 0.805 1.000 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 9 11.348 2.043 0.648 0.582 0.875 0.875 CB 1.258 9 residues pruned to eliminate duplicates Z: 56 40.048 2.285 0.610 0.577 0.891 0.600 CB 1.530 56 residues pruned to eliminate duplicates Z: 6 13.956 2.272 0.445 0.645 1.000 0.600 CB 1.661 6 residues pruned to eliminate duplicates Z: 11 5.823 1.655 0.119 0.378 0.900 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 33 20.067 1.988 0.405 0.561 0.844 0.625 CB 1.418 33 residues pruned to eliminate duplicates Z: 39 54.178 2.404 1.151 0.573 0.974 0.632 CB 1.627 39 residues pruned to eliminate duplicates Z: 6 4.886 1.863 -0.192 0.613 1.000 0.600 CB 1.305 6 residues pruned to eliminate duplicates Z: 16 19.334 1.917 0.626 0.810 1.000 0.800 CB 1.223 16 residues pruned to eliminate duplicates Z: 76 48.560 2.214 0.741 0.533 0.907 0.640 CB 1.553 76 residues pruned to eliminate duplicates Z: 9 4.901 1.496 0.838 0.183 0.875 0.250 CA 1.055 Z: 8 6.648 1.796 -0.004 0.599 1.000 0.429 CB 1.278 7 residues pruned to eliminate duplicates Z: 81 44.646 2.227 0.735 0.508 0.863 0.625 CB 1.485 81 residues pruned to eliminate duplicates Z: 23 24.897 2.223 0.870 0.546 0.818 0.545 CB 1.491 23 residues pruned to eliminate duplicates Z: 20 14.475 1.724 0.567 0.747 0.947 0.789 CB 1.041 19 residues pruned to eliminate duplicates Z: 11 13.039 1.869 0.512 0.896 1.000 0.800 CB 1.045 11 residues pruned to eliminate duplicates Z: 8 5.667 1.650 0.571 0.425 1.000 0.571 CB 0.894 Z: 72 45.688 2.302 0.696 0.513 0.873 0.577 CB 1.570 72 residues pruned to eliminate duplicates Z: 6 3.948 1.906 0.192 0.335 0.600 0.400 CB 1.551 Z: 73 50.909 2.251 0.738 0.581 0.917 0.653 CB 1.548 73 residues pruned to eliminate duplicates Z: 11 10.093 1.690 0.816 0.316 1.000 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 6 9.044 1.448 1.176 0.692 1.000 0.600 N 1.077 6 residues pruned to eliminate duplicates Z: 17 15.181 2.030 0.788 0.479 0.812 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 17 7.666 1.799 0.227 0.542 0.938 0.562 CB 0.888 6 residues pruned to eliminate duplicates Z: 6 5.501 1.755 0.104 0.648 0.800 0.800 O 1.383 6 residues pruned to eliminate duplicates Z: 12 10.486 1.814 0.195 0.896 1.000 0.818 CB 1.044 12 residues pruned to eliminate duplicates Z: 6 3.606 1.598 -0.029 0.649 1.000 0.800 CB 0.905 3 residues pruned to eliminate duplicates Z: 8 9.777 1.528 0.601 0.808 1.000 1.000 CB 1.154 7 residues pruned to eliminate duplicates Z: 8 8.204 1.927 0.514 0.436 0.857 0.429 CA 1.325 Z: 8 3.158 1.665 -0.210 0.270 0.857 0.571 C 1.374 7 residues pruned to eliminate duplicates Z: 8 5.202 1.496 0.578 0.403 0.857 0.571 CA 1.075 8 residues pruned to eliminate duplicates Z: 9 20.945 2.186 0.818 0.813 0.875 0.625 CB 1.622 9 residues pruned to eliminate duplicates 9 1.838 1.513 0.017 0.226 0.625 0.375 CB 0.931 ? Z: 6 3.603 1.757 0.254 0.418 0.800 0.600 CB 0.995 Z: 22 33.444 2.064 0.979 0.857 0.952 0.810 CB 1.382 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 23.866 1.982 0.871 0.421 0.900 0.567 CB 1.418 32 residues pruned to eliminate duplicates Z: 22 23.198 1.941 0.468 0.889 0.952 0.667 CB 1.344 22 residues pruned to eliminate duplicates Z: 31 32.497 2.091 0.714 0.758 0.933 0.733 CB 1.410 31 residues pruned to eliminate duplicates Z: 32 36.375 2.044 0.868 0.768 0.935 0.677 CB 1.442 33 residues pruned to eliminate duplicates Z: 21 29.613 1.990 0.676 0.896 1.000 0.900 CB 1.422 21 residues pruned to eliminate duplicates Z: 41 33.366 2.099 0.637 0.663 0.900 0.675 CB 1.468 41 residues pruned to eliminate duplicates Z: 31 38.410 2.133 0.798 0.797 0.933 0.700 CB 1.511 31 residues pruned to eliminate duplicates Z: 24 23.243 1.952 0.701 0.791 0.913 0.609 CB 1.239 24 residues pruned to eliminate duplicates Z: 40 40.701 2.160 0.764 0.707 0.949 0.795 CB 1.494 40 residues pruned to eliminate duplicates Z: 42 39.565 2.097 0.902 0.702 0.902 0.805 CB 1.428 42 residues pruned to eliminate duplicates Z: 114 61.803 2.195 0.793 0.602 0.903 0.619 CB 1.484 113 residues pruned to eliminate duplicates Z: 21 28.583 1.983 0.713 0.899 1.000 0.900 CB 1.344 21 residues pruned to eliminate duplicates Z: 44 36.580 2.052 0.755 0.665 0.907 0.674 CB 1.466 44 residues pruned to eliminate duplicates Z: 30 36.567 2.140 0.710 0.800 0.966 0.793 CB 1.479 30 residues pruned to eliminate duplicates Z: 52 37.297 2.114 0.754 0.620 0.902 0.627 CB 1.394 52 residues pruned to eliminate duplicates Z: 107 67.283 2.194 0.877 0.642 0.925 0.670 CB 1.503 107 residues pruned to eliminate duplicates Z: 22 32.663 2.006 0.852 0.921 1.000 0.714 CB 1.350 22 residues pruned to eliminate duplicates Z: 41 29.698 1.956 0.734 0.608 0.900 0.525 CB 1.388 41 residues pruned to eliminate duplicates Z: 32 39.993 2.066 0.989 0.775 0.968 0.452 CB 1.416 32 residues pruned to eliminate duplicates Z: 112 65.339 2.237 0.797 0.601 0.910 0.658 CB 1.539 112 residues pruned to eliminate duplicates Z: 31 40.999 2.134 0.970 0.793 0.967 0.667 CB 1.425 31 residues pruned to eliminate duplicates Z: 42 40.802 2.128 0.829 0.675 0.927 0.659 CB 1.503 42 residues pruned to eliminate duplicates Z: 34 35.899 2.060 0.955 0.692 0.909 0.576 CB 1.431 34 residues pruned to eliminate duplicates Z: 43 42.056 2.140 0.872 0.681 0.929 0.714 CB 1.477 43 residues pruned to eliminate duplicates Z: 32 36.250 2.086 0.903 0.774 0.935 0.581 CB 1.376 32 residues pruned to eliminate duplicates Z: 31 37.580 2.117 0.916 0.795 0.933 0.467 CB 1.399 31 residues pruned to eliminate duplicates Z: 53 39.410 2.104 0.802 0.608 0.885 0.635 CB 1.472 53 residues pruned to eliminate duplicates Z: 32 35.631 2.099 0.926 0.764 0.903 0.677 CB 1.387 32 residues pruned to eliminate duplicates Z: 32 40.702 2.067 1.028 0.745 0.968 0.645 CB 1.448 32 residues pruned to eliminate duplicates Z: 13 13.450 2.080 1.051 0.467 0.750 0.417 CB 1.255 13 residues pruned to eliminate duplicates Z: 54 37.110 2.100 0.690 0.589 0.906 0.585 CB 1.456 54 residues pruned to eliminate duplicates Z: 11 21.210 2.237 0.821 0.542 0.900 0.900 CA 1.756 11 residues pruned to eliminate duplicates Z: 12 18.085 2.214 0.841 0.501 0.818 0.818 CB 1.634 12 residues pruned to eliminate duplicates Z: 11 17.918 2.234 0.686 0.540 0.900 0.900 CB 1.608 11 residues pruned to eliminate duplicates Z: 82 50.104 2.263 0.659 0.569 0.889 0.593 CB 1.560 82 residues pruned to eliminate duplicates Z: 83 47.764 2.235 0.627 0.516 0.902 0.585 CB 1.582 83 residues pruned to eliminate duplicates Z: 10 18.349 2.272 0.789 0.440 1.000 0.667 CA 1.600 10 residues pruned to eliminate duplicates Z: 26 20.495 2.007 0.802 0.375 0.880 0.520 CB 1.472 26 residues pruned to eliminate duplicates Z: 14 15.819 2.140 0.824 0.441 0.846 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 14 15.706 2.134 0.814 0.413 0.846 0.692 CB 1.457 14 residues pruned to eliminate duplicates Z: 84 54.453 2.254 0.742 0.558 0.916 0.627 CB 1.570 84 residues pruned to eliminate duplicates Z: 42 38.982 2.215 0.918 0.486 0.927 0.634 CB 1.567 42 residues pruned to eliminate duplicates Z: 78 47.483 2.233 0.678 0.556 0.896 0.688 CB 1.526 78 residues pruned to eliminate duplicates Z: 26 15.366 1.997 0.533 0.399 0.800 0.440 CB 1.395 26 residues pruned to eliminate duplicates Z: 24 25.124 2.163 0.794 0.486 0.913 0.609 CB 1.500 24 residues pruned to eliminate duplicates Z: 74 56.302 2.265 0.781 0.606 0.932 0.630 CB 1.586 74 residues pruned to eliminate duplicates Z: 88 56.054 2.206 0.775 0.619 0.920 0.678 CB 1.491 88 residues pruned to eliminate duplicates Z: 76 48.266 2.247 0.679 0.553 0.920 0.640 CB 1.525 76 residues pruned to eliminate duplicates Z: 75 51.565 2.249 0.775 0.582 0.905 0.608 CB 1.533 75 residues pruned to eliminate duplicates Z: 63 46.038 2.297 0.653 0.567 0.903 0.661 CB 1.598 63 residues pruned to eliminate duplicates Z: 59 45.805 2.282 0.676 0.576 0.897 0.690 CB 1.629 59 residues pruned to eliminate duplicates Z: 48 46.378 2.324 0.928 0.555 0.894 0.681 CB 1.601 48 residues pruned to eliminate duplicates Z: 38 40.316 2.329 0.855 0.559 0.892 0.595 CB 1.624 38 residues pruned to eliminate duplicates Z: 76 52.811 2.282 0.747 0.562 0.907 0.653 CB 1.587 76 residues pruned to eliminate duplicates Z: 73 50.970 2.250 0.734 0.591 0.917 0.694 CB 1.539 73 residues pruned to eliminate duplicates Z: 55 50.011 2.313 0.801 0.608 0.907 0.667 CB 1.624 55 residues pruned to eliminate duplicates Z: 83 55.154 2.268 0.815 0.545 0.902 0.610 CB 1.569 83 residues pruned to eliminate duplicates Z: 66 50.061 2.290 0.743 0.587 0.892 0.585 CB 1.604 66 residues pruned to eliminate duplicates Z: 66 45.581 2.262 0.720 0.563 0.877 0.615 CB 1.559 66 residues pruned to eliminate duplicates Z: 85 55.138 2.258 0.818 0.561 0.893 0.583 CB 1.547 85 residues pruned to eliminate duplicates Z: 104 62.768 2.239 0.827 0.599 0.903 0.660 CB 1.525 104 residues pruned to eliminate duplicates Z: 84 49.810 2.223 0.681 0.547 0.904 0.627 CB 1.548 84 residues pruned to eliminate duplicates Z: 67 46.825 2.253 0.699 0.576 0.909 0.561 CB 1.540 67 residues pruned to eliminate duplicates Z: 63 48.669 2.236 0.756 0.560 0.903 0.613 CB 1.644 63 residues pruned to eliminate duplicates Z: 114 60.882 2.189 0.746 0.599 0.912 0.611 CB 1.495 114 residues pruned to eliminate duplicates Z: 111 64.539 2.228 0.833 0.606 0.900 0.564 CB 1.513 111 residues pruned to eliminate duplicates Z: 74 53.457 2.261 0.804 0.593 0.904 0.575 CB 1.552 74 residues pruned to eliminate duplicates Z: 40 43.826 2.319 1.020 0.544 0.897 0.615 CB 1.598 40 residues pruned to eliminate duplicates Z: 76 55.968 2.293 0.855 0.554 0.920 0.613 CB 1.567 76 residues pruned to eliminate duplicates Z: 54 47.226 2.313 0.942 0.530 0.887 0.623 CB 1.580 54 residues pruned to eliminate duplicates Z: 84 50.517 2.212 0.767 0.550 0.880 0.639 CB 1.536 84 residues pruned to eliminate duplicates Z: 66 51.221 2.270 0.826 0.582 0.908 0.631 CB 1.560 66 residues pruned to eliminate duplicates Z: 66 50.998 2.266 0.831 0.588 0.908 0.631 CB 1.544 66 residues pruned to eliminate duplicates Z: 71 46.750 2.204 0.821 0.557 0.871 0.586 CB 1.511 71 residues pruned to eliminate duplicates Z: 84 56.178 2.241 0.869 0.570 0.916 0.590 CB 1.502 84 residues pruned to eliminate duplicates Z: 66 47.357 2.241 0.792 0.550 0.923 0.554 CB 1.510 66 residues pruned to eliminate duplicates Z: 65 49.993 2.257 0.837 0.582 0.922 0.641 CB 1.511 65 residues pruned to eliminate duplicates Z: 56 53.301 2.325 1.102 0.535 0.891 0.582 CB 1.594 56 residues pruned to eliminate duplicates Z: 83 58.263 2.296 0.845 0.573 0.902 0.683 CB 1.568 83 residues pruned to eliminate duplicates Z: 65 47.693 2.248 0.747 0.576 0.922 0.578 CB 1.531 65 residues pruned to eliminate duplicates Z: 84 56.338 2.251 0.906 0.569 0.904 0.590 CB 1.492 84 residues pruned to eliminate duplicates Z: 73 49.029 2.240 0.860 0.587 0.875 0.597 CB 1.458 73 residues pruned to eliminate duplicates Z: 76 49.742 2.230 0.884 0.556 0.853 0.600 CB 1.518 76 residues pruned to eliminate duplicates Z: 76 51.811 2.236 0.854 0.586 0.907 0.600 CB 1.465 76 residues pruned to eliminate duplicates Z: 74 54.078 2.251 0.864 0.586 0.918 0.658 CB 1.513 74 residues pruned to eliminate duplicates Z: 75 55.895 2.261 0.938 0.578 0.905 0.635 CB 1.520 75 residues pruned to eliminate duplicates Z: 27 33.032 2.153 0.786 0.645 0.923 0.731 CB 1.593 27 residues pruned to eliminate duplicates Z: 84 56.114 2.251 0.841 0.565 0.916 0.578 CB 1.524 84 residues pruned to eliminate duplicates Z: 38 28.584 2.105 0.619 0.613 0.865 0.622 CB 1.432 38 residues pruned to eliminate duplicates Z: 76 52.640 2.242 0.846 0.557 0.907 0.613 CB 1.533 76 residues pruned to eliminate duplicates Z: 27 22.674 2.073 0.489 0.623 0.885 0.577 CB 1.450 27 residues pruned to eliminate duplicates Z: 34 26.956 2.063 0.603 0.619 0.879 0.758 CB 1.443 34 residues pruned to eliminate duplicates Z: 72 57.987 2.288 0.833 0.607 0.944 0.704 CB 1.570 72 residues pruned to eliminate duplicates Z: 36 28.955 2.105 0.553 0.624 0.886 0.600 CB 1.504 36 residues pruned to eliminate duplicates Z: 67 49.126 2.251 0.807 0.599 0.894 0.652 CB 1.513 67 residues pruned to eliminate duplicates Z: 78 49.591 2.215 0.823 0.582 0.896 0.636 CB 1.444 78 residues pruned to eliminate duplicates Z: 28 25.839 2.035 0.666 0.629 0.889 0.741 CB 1.462 28 residues pruned to eliminate duplicates Z: 41 29.611 2.005 0.589 0.548 0.925 0.625 CB 1.516 41 residues pruned to eliminate duplicates Z: 74 45.775 2.197 0.850 0.560 0.836 0.616 CB 1.489 74 residues pruned to eliminate duplicates Z: 74 52.165 2.259 0.840 0.599 0.904 0.603 CB 1.478 74 residues pruned to eliminate duplicates Z: 37 24.310 2.043 0.586 0.503 0.889 0.639 CB 1.403 37 residues pruned to eliminate duplicates Z: 75 55.781 2.255 0.901 0.578 0.932 0.608 CB 1.505 75 residues pruned to eliminate duplicates Z: 45 32.309 2.072 0.756 0.567 0.932 0.636 CB 1.346 45 residues pruned to eliminate duplicates Z: 85 60.151 2.248 0.980 0.573 0.905 0.583 CB 1.518 85 residues pruned to eliminate duplicates Z: 83 52.516 2.227 0.848 0.551 0.915 0.659 CB 1.467 83 residues pruned to eliminate duplicates Z: 94 49.683 2.151 0.871 0.491 0.860 0.570 CB 1.502 94 residues pruned to eliminate duplicates Z: 28 28.189 2.037 0.799 0.628 0.926 0.593 CB 1.417 28 residues pruned to eliminate duplicates Z: 85 60.210 2.245 0.923 0.578 0.940 0.560 CB 1.501 85 residues pruned to eliminate duplicates Z: 63 55.117 2.263 0.932 0.611 0.935 0.597 CB 1.540 63 residues pruned to eliminate duplicates Z: 66 55.199 2.265 0.942 0.599 0.923 0.600 CB 1.534 66 residues pruned to eliminate duplicates Z: 101 60.716 2.222 0.931 0.566 0.900 0.640 CB 1.475 101 residues pruned to eliminate duplicates Z: 84 57.230 2.209 0.927 0.539 0.904 0.590 CB 1.572 84 residues pruned to eliminate duplicates Z: 46 32.309 2.007 0.898 0.483 0.889 0.600 CB 1.447 46 residues pruned to eliminate duplicates Z: 23 17.506 1.949 0.812 0.442 0.909 0.500 CB 1.234 Z: 7 5.029 1.763 0.637 0.322 0.833 0.333 CA 1.038 7 residues pruned to eliminate duplicates Z: 44 36.353 2.047 0.918 0.565 0.977 0.605 CB 1.358 67 residues pruned to eliminate duplicates Z: 15 22.597 2.136 0.829 0.486 1.000 0.500 CB 1.568 Z: 6 7.119 1.906 0.711 0.207 1.000 0.400 CB 1.380 6 residues pruned to eliminate duplicates Z: 15 21.281 2.163 0.870 0.503 0.929 0.571 CB 1.510 15 residues pruned to eliminate duplicates Z: 6 4.438 1.562 0.571 0.359 0.800 0.600 O 1.177 6 residues pruned to eliminate duplicates Z: 15 23.757 2.139 0.874 0.482 1.000 0.500 CB 1.612 15 residues pruned to eliminate duplicates Z: 7 3.959 1.447 0.633 0.326 0.667 0.500 C 1.242 7 residues pruned to eliminate duplicates Z: 6 10.041 1.999 0.361 0.711 1.000 0.800 CB 1.363 6 residues pruned to eliminate duplicates Z: 6 2.591 1.499 0.322 0.391 1.000 0.800 CB 0.656 4 residues pruned to eliminate duplicates Z: 22 30.785 2.089 0.868 0.840 1.000 0.857 CB 1.285 22 residues pruned to eliminate duplicates Z: 30 42.305 2.274 1.058 0.778 0.966 0.759 CB 1.361 30 residues pruned to eliminate duplicates Z: 40 42.291 2.275 0.888 0.704 0.949 0.795 CB 1.380 40 residues pruned to eliminate duplicates Z: 85 65.349 2.341 0.897 0.617 0.929 0.631 CB 1.547 93 residues pruned to eliminate duplicates Z: 21 30.616 2.182 0.742 0.886 1.000 0.850 CB 1.300 21 residues pruned to eliminate duplicates Z: 85 65.522 2.342 0.904 0.605 0.929 0.643 CB 1.563 85 residues pruned to eliminate duplicates Z: 29 45.131 2.277 1.057 0.806 0.964 0.786 CB 1.446 29 residues pruned to eliminate duplicates Z: 21 35.500 2.183 1.039 0.859 1.000 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 30 38.345 2.252 0.944 0.760 0.966 0.759 CB 1.337 30 residues pruned to eliminate duplicates Z: 31 38.896 2.220 1.029 0.763 0.933 0.767 CB 1.337 31 residues pruned to eliminate duplicates Z: 39 37.250 2.268 0.834 0.677 0.895 0.684 CB 1.379 39 residues pruned to eliminate duplicates Z: 23 44.683 2.394 1.260 0.765 0.909 0.727 CB 1.531 23 residues pruned to eliminate duplicates Z: 29 40.393 2.265 1.055 0.789 0.929 0.750 CB 1.370 29 residues pruned to eliminate duplicates Z: 23 54.230 2.450 1.402 0.781 0.955 0.727 CB 1.607 23 residues pruned to eliminate duplicates Z: 53 46.478 2.268 0.926 0.637 0.885 0.635 CB 1.467 53 residues pruned to eliminate duplicates Z: 22 32.841 2.131 1.040 0.809 1.000 0.714 CB 1.259 22 residues pruned to eliminate duplicates Z: 91 71.645 2.377 1.009 0.619 0.922 0.678 CB 1.532 91 residues pruned to eliminate duplicates Z: 22 38.524 2.099 1.148 0.870 1.000 0.810 CB 1.361 22 residues pruned to eliminate duplicates Z: 31 37.161 2.220 1.014 0.747 0.900 0.600 CB 1.352 31 residues pruned to eliminate duplicates Z: 29 43.183 2.275 1.252 0.782 0.929 0.786 CB 1.338 29 residues pruned to eliminate duplicates Z: 24 31.227 2.056 1.063 0.760 0.957 0.739 CB 1.273 24 residues pruned to eliminate duplicates Z: 29 44.648 2.266 1.120 0.801 0.964 0.750 CB 1.400 29 residues pruned to eliminate duplicates Z: 7 7.245 1.799 0.614 0.442 0.833 0.667 N 1.298 7 residues pruned to eliminate duplicates Z: 31 32.366 2.208 0.980 0.713 0.833 0.700 CB 1.338 31 residues pruned to eliminate duplicates Z: 39 37.904 2.306 0.825 0.643 0.895 0.711 CB 1.429 39 residues pruned to eliminate duplicates Z: 7 3.658 1.579 0.522 0.393 0.833 0.667 CB 0.835 7 residues pruned to eliminate duplicates Z: 56 60.183 2.442 0.953 0.574 0.945 0.618 CB 1.676 56 residues pruned to eliminate duplicates Z: 77 58.478 2.373 0.724 0.570 0.947 0.684 CB 1.618 77 residues pruned to eliminate duplicates Z: 23 26.907 2.321 0.780 0.533 0.909 0.591 CB 1.478 23 residues pruned to eliminate duplicates Z: 62 55.362 2.445 0.874 0.514 0.918 0.656 CB 1.662 62 residues pruned to eliminate duplicates Z: 48 46.786 2.447 0.780 0.545 0.894 0.596 CB 1.678 48 residues pruned to eliminate duplicates Z: 56 50.304 2.423 0.767 0.552 0.927 0.618 CB 1.624 56 residues pruned to eliminate duplicates Z: 88 61.738 2.325 0.848 0.579 0.931 0.621 CB 1.534 88 residues pruned to eliminate duplicates Z: 50 55.755 2.451 1.005 0.528 0.918 0.612 CB 1.718 50 residues pruned to eliminate duplicates Z: 89 51.229 2.305 0.748 0.518 0.852 0.625 CB 1.563 89 residues pruned to eliminate duplicates Z: 22 26.159 2.360 0.735 0.527 0.857 0.619 CB 1.583 22 residues pruned to eliminate duplicates Z: 77 53.995 2.398 0.698 0.566 0.868 0.645 CB 1.642 77 residues pruned to eliminate duplicates Z: 56 54.321 2.416 0.953 0.545 0.909 0.582 CB 1.634 56 residues pruned to eliminate duplicates Z: 98 69.199 2.405 0.870 0.566 0.887 0.639 CB 1.653 98 residues pruned to eliminate duplicates Z: 131 73.987 2.311 0.866 0.589 0.900 0.631 CB 1.536 131 residues pruned to eliminate duplicates Z: 62 58.875 2.452 0.939 0.546 0.902 0.590 CB 1.681 62 residues pruned to eliminate duplicates Z: 23 25.113 2.335 0.825 0.487 0.818 0.545 CB 1.556 23 residues pruned to eliminate duplicates Z: 63 56.625 2.449 0.884 0.537 0.919 0.613 CB 1.635 63 residues pruned to eliminate duplicates Z: 55 54.568 2.441 0.908 0.539 0.907 0.630 CB 1.691 55 residues pruned to eliminate duplicates Z: 58 54.730 2.411 0.931 0.543 0.930 0.596 CB 1.605 58 residues pruned to eliminate duplicates Z: 58 47.087 2.358 0.890 0.502 0.895 0.614 CB 1.561 58 residues pruned to eliminate duplicates Z: 25 35.345 2.493 0.876 0.527 0.875 0.667 CB 1.716 25 residues pruned to eliminate duplicates Z: 40 42.488 2.397 0.854 0.517 0.897 0.564 CB 1.678 40 residues pruned to eliminate duplicates Z: 65 46.972 2.319 0.731 0.567 0.875 0.625 CB 1.567 65 residues pruned to eliminate duplicates Z: 38 43.627 2.381 0.917 0.535 0.946 0.595 CB 1.606 38 residues pruned to eliminate duplicates Z: 87 69.531 2.349 1.092 0.587 0.930 0.616 CB 1.509 87 residues pruned to eliminate duplicates Z: 63 51.370 2.350 0.826 0.553 0.887 0.565 CB 1.628 63 residues pruned to eliminate duplicates Z: 78 57.854 2.364 0.801 0.553 0.909 0.584 CB 1.618 78 residues pruned to eliminate duplicates Z: 43 44.221 2.416 0.876 0.528 0.881 0.571 CB 1.662 43 residues pruned to eliminate duplicates Z: 40 51.652 2.435 1.067 0.524 0.974 0.615 CB 1.648 40 residues pruned to eliminate duplicates Z: 61 50.946 2.344 0.787 0.550 0.917 0.550 CB 1.630 61 residues pruned to eliminate duplicates Z: 61 50.053 2.383 0.761 0.554 0.900 0.633 CB 1.622 61 residues pruned to eliminate duplicates Z: 39 47.205 2.400 1.081 0.545 0.895 0.632 CB 1.640 39 residues pruned to eliminate duplicates Z: 37 51.552 2.438 1.233 0.548 0.889 0.583 CB 1.695 37 residues pruned to eliminate duplicates Z: 107 74.235 2.355 0.955 0.605 0.906 0.642 CB 1.565 107 residues pruned to eliminate duplicates Z: 58 58.391 2.402 1.048 0.538 0.895 0.579 CB 1.693 58 residues pruned to eliminate duplicates Z: 79 51.995 2.298 0.858 0.505 0.885 0.615 CB 1.552 79 residues pruned to eliminate duplicates Z: 83 54.983 2.328 0.866 0.541 0.854 0.622 CB 1.573 83 residues pruned to eliminate duplicates Z: 39 51.327 2.371 1.171 0.520 0.974 0.632 CB 1.628 39 residues pruned to eliminate duplicates Z: 19 16.199 2.249 0.691 0.471 0.889 0.500 CB 1.164 19 residues pruned to eliminate duplicates Z: 16 19.087 2.156 0.792 0.423 0.867 0.400 CB 1.595 16 residues pruned to eliminate duplicates Z: 56 56.196 2.420 1.069 0.550 0.909 0.564 CB 1.585 56 residues pruned to eliminate duplicates Z: 59 54.570 2.354 0.946 0.562 0.931 0.621 CB 1.582 59 residues pruned to eliminate duplicates Z: 109 67.671 2.321 0.838 0.609 0.907 0.639 CB 1.517 109 residues pruned to eliminate duplicates Z: 84 58.118 2.332 0.857 0.543 0.892 0.578 CB 1.585 84 residues pruned to eliminate duplicates Z: 46 47.253 2.423 1.071 0.526 0.867 0.489 CB 1.578 46 residues pruned to eliminate duplicates Z: 82 66.474 2.314 1.028 0.609 0.926 0.654 CB 1.533 82 residues pruned to eliminate duplicates Z: 17 18.456 2.128 0.800 0.367 0.875 0.312 CB 1.588 17 residues pruned to eliminate duplicates Z: 10 15.036 2.028 0.622 0.636 0.889 0.556 CB 1.508 10 residues pruned to eliminate duplicates Z: 109 70.420 2.330 0.892 0.619 0.889 0.620 CB 1.545 109 residues pruned to eliminate duplicates Z: 63 50.815 2.330 0.792 0.601 0.919 0.597 CB 1.527 63 residues pruned to eliminate duplicates Z: 84 55.538 2.282 0.947 0.507 0.904 0.482 CB 1.508 84 residues pruned to eliminate duplicates Z: 76 61.726 2.385 0.912 0.571 0.920 0.613 CB 1.586 76 residues pruned to eliminate duplicates Z: 30 28.086 2.204 0.664 0.643 0.862 0.621 CB 1.444 30 residues pruned to eliminate duplicates Z: 13 15.918 2.184 0.765 0.446 0.917 0.667 CB 1.374 13 residues pruned to eliminate duplicates Z: 47 28.632 2.141 0.706 0.485 0.804 0.457 CB 1.459 47 residues pruned to eliminate duplicates Z: 64 53.048 2.423 0.984 0.523 0.857 0.587 CB 1.585 64 residues pruned to eliminate duplicates Z: 16 17.360 2.265 0.649 0.442 0.867 0.533 CB 1.471 16 residues pruned to eliminate duplicates Z: 25 30.113 2.256 0.742 0.591 0.917 0.625 CB 1.564 25 residues pruned to eliminate duplicates Z: 50 45.313 2.296 0.902 0.559 0.857 0.592 CB 1.633 50 residues pruned to eliminate duplicates Z: 21 21.357 2.167 0.485 0.562 0.850 0.700 CB 1.643 21 residues pruned to eliminate duplicates Z: 26 22.113 2.122 0.396 0.658 0.840 0.640 CB 1.536 26 residues pruned to eliminate duplicates Z: 21 28.766 2.206 0.505 0.678 1.000 0.750 CB 1.645 21 residues pruned to eliminate duplicates Z: 46 32.063 2.156 0.694 0.526 0.867 0.578 CB 1.472 46 residues pruned to eliminate duplicates Z: 23 30.340 2.148 0.683 0.706 0.955 0.682 CB 1.554 23 residues pruned to eliminate duplicates Z: 22 27.038 2.225 0.596 0.684 0.905 0.619 CB 1.551 22 residues pruned to eliminate duplicates Z: 53 35.132 2.150 0.826 0.499 0.885 0.596 CB 1.404 53 residues pruned to eliminate duplicates Z: 105 71.411 2.314 0.948 0.604 0.933 0.615 CB 1.509 105 residues pruned to eliminate duplicates Z: 26 27.955 2.078 0.700 0.644 0.880 0.600 CB 1.572 26 residues pruned to eliminate duplicates Z: 21 30.001 2.218 0.673 0.654 0.950 0.650 CB 1.649 21 residues pruned to eliminate duplicates Z: 99 71.434 2.367 0.958 0.592 0.918 0.622 CB 1.553 99 residues pruned to eliminate duplicates Z: 82 61.929 2.330 0.965 0.579 0.901 0.654 CB 1.546 82 residues pruned to eliminate duplicates Z: 44 34.520 2.130 0.819 0.484 0.930 0.581 CB 1.485 44 residues pruned to eliminate duplicates Z: 47 33.968 2.115 0.839 0.511 0.891 0.630 CB 1.429 47 residues pruned to eliminate duplicates Z: 48 34.970 2.165 0.852 0.503 0.872 0.511 CB 1.454 48 residues pruned to eliminate duplicates Z: 57 37.391 2.099 0.858 0.470 0.911 0.500 CB 1.450 53 residues pruned to eliminate duplicates Z: 9 4.104 1.683 0.422 0.607 0.500 0.375 CA 1.095 9 residues pruned to eliminate duplicates Z: 38 25.567 2.137 0.676 0.404 0.865 0.622 CB 1.501 38 residues pruned to eliminate duplicates Z: 31 24.305 2.100 0.646 0.548 0.900 0.700 CB 1.361 31 residues pruned to eliminate duplicates Z: 10 5.722 1.888 0.728 0.190 0.667 0.222 CB 1.271 10 residues pruned to eliminate duplicates Z: 95 68.323 2.330 0.997 0.552 0.926 0.702 CB 1.555 95 residues pruned to eliminate duplicates Z: 55 39.266 2.134 0.877 0.543 0.944 0.630 CB 1.354 55 residues pruned to eliminate duplicates Z: 46 34.536 2.119 0.910 0.530 0.889 0.600 CB 1.389 46 residues pruned to eliminate duplicates Z: 27 19.628 2.075 0.802 0.447 0.846 0.462 CB 1.285 27 residues pruned to eliminate duplicates Z: 24 20.631 2.040 0.932 0.384 0.870 0.565 CB 1.420 24 residues pruned to eliminate duplicates Z: 21 19.782 2.121 0.857 0.336 0.950 0.500 CB 1.413 21 residues pruned to eliminate duplicates Z: 40 37.006 2.142 0.925 0.523 0.923 0.667 CB 1.522 40 residues pruned to eliminate duplicates Z: 17 22.818 2.171 1.188 0.377 0.938 0.688 CB 1.461 17 residues pruned to eliminate duplicates Z: 23 24.242 2.107 1.049 0.444 0.909 0.455 CB 1.395 23 residues pruned to eliminate duplicates Z: 51 33.208 2.155 0.697 0.483 0.860 0.520 CB 1.520 34 residues pruned to eliminate duplicates Z: 6 5.231 1.857 0.572 0.645 0.600 0.400 CB 1.167 Z: 25 20.974 2.111 0.992 0.415 0.875 0.417 CB 1.272 31 residues pruned to eliminate duplicates Z: 9 7.678 1.846 0.915 0.398 0.875 0.375 CB 0.977 9 residues pruned to eliminate duplicates Z: 7 10.965 1.962 1.102 0.515 1.000 0.667 CB 1.069 Z: 6 6.888 1.524 1.652 0.352 1.000 0.400 CA 0.895 6 residues pruned to eliminate duplicates Z: 14 14.279 2.085 0.940 0.541 0.769 0.615 CB 1.223 21 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 6 B: 106 C: 17 D: 123 CC for partial structure against native data = 40.30 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.535, Connect. = 0.737 for dens.mod. cycle 1 = 0.304, Contrast = 0.618, Connect. = 0.767 for dens.mod. cycle 2 = 0.304, Contrast = 0.754, Connect. = 0.801 for dens.mod. cycle 3 = 0.304, Contrast = 0.765, Connect. = 0.803 for dens.mod. cycle 4 = 0.304, Contrast = 0.783, Connect. = 0.805 for dens.mod. cycle 5 = 0.304, Contrast = 0.787, Connect. = 0.807 for dens.mod. cycle 6 = 0.304, Contrast = 0.795, Connect. = 0.808 for dens.mod. cycle 7 = 0.304, Contrast = 0.797, Connect. = 0.810 for dens.mod. cycle 8 = 0.304, Contrast = 0.801, Connect. = 0.811 for dens.mod. cycle 9 = 0.304, Contrast = 0.801, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.97 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.80 0.744 0.761 0.743 0.748 0.762 0.769 0.767 0.729 0.705 0.682 0.873 0.899 0.902 0.896 0.908 0.917 0.906 0.876 0.840 0.809 N 3443 3452 3516 3397 3438 3523 3458 3421 3618 3167 Estimated mean FOM = 0.741 Pseudo-free CC = 75.38 % Best trace (cycle 3 with CC 43.42%) was saved as ./2ig6-1.8-parrot-mrncs/2ig6-1.8-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.3 - FFTs and peak-searches 10.2 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 645.8 - Tripeptide search 8691.7 - Chain tracing 0.0 - NCS analysis 13.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:31:00 Total time: 9365.25 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 156.74 Used memory is bytes: 17123048