null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:56:37 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.ins Phases from ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phi Native data from ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.hkl Listing output to ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.lst Phases output to ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phs Poly-Ala trace output to ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 14517 Reflections read from file ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phi 14517 Reflections read from file ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.hkl 14517 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000228h^2 +0.000247k^2 -0.000019l^2 +0.000000kl +0.000472hl +0.000000hk 484 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 128 x 128 x 52 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.710 = 0.266, Contrast = 0.175, Connect. = 0.600 for dens.mod. cycle 1 = 0.292, Contrast = 0.338, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.768 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 983 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 272 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.171 1.865 0.731 0.841 1.000 0.533 CB 1.322 B: 14 21.205 1.906 0.970 0.861 0.846 0.615 CB 1.359 C: 15 27.591 1.942 1.174 0.855 0.929 0.571 CB 1.388 D: 23 37.083 1.945 1.106 0.910 0.955 0.727 CB 1.435 E: 13 20.433 1.983 0.825 0.892 0.833 0.750 CB 1.405 13 residues pruned to eliminate duplicates F: 14 19.461 1.929 0.878 0.833 0.923 0.846 CB 1.210 14 residues pruned to eliminate duplicates G: 23 36.339 1.950 1.010 0.909 0.955 0.864 CB 1.470 23 residues pruned to eliminate duplicates H: 22 27.657 1.930 0.905 0.860 0.905 0.810 CB 1.334 22 residues pruned to eliminate duplicates I: 26 33.878 1.921 0.901 0.919 0.960 0.800 CB 1.362 15 residues pruned to eliminate duplicates J: 14 23.030 1.917 0.631 0.879 1.000 0.846 CB 1.481 14 residues pruned to eliminate duplicates K: 14 26.298 1.918 1.109 0.919 1.000 0.615 CB 1.271 14 residues pruned to eliminate duplicates L: 21 40.768 2.014 1.244 0.930 0.950 0.850 CB 1.485 23 residues pruned to eliminate duplicates M: 23 27.791 1.875 0.687 0.878 1.000 0.909 CB 1.360 23 residues pruned to eliminate duplicates N: 20 33.998 1.973 1.024 0.906 0.947 0.842 CB 1.466 21 residues pruned to eliminate duplicates O: 21 29.641 1.920 0.783 0.890 1.000 0.850 CB 1.393 21 residues pruned to eliminate duplicates P: 27 32.473 1.863 1.126 0.834 0.885 0.731 CB 1.363 27 residues pruned to eliminate duplicates Q: 27 30.520 1.894 0.934 0.798 0.962 0.808 CB 1.309 R: 32 30.994 1.934 0.829 0.861 0.968 0.742 CB 1.194 25 residues pruned to eliminate duplicates S: 28 29.127 1.889 0.721 0.787 0.926 0.630 CB 1.448 29 residues pruned to eliminate duplicates T: 13 21.036 1.769 1.009 0.866 0.917 0.833 CB 1.364 U: 15 19.700 1.841 0.745 0.862 0.929 0.857 CB 1.296 15 residues pruned to eliminate duplicates V: 22 29.154 1.944 0.633 0.919 1.000 1.000 CB 1.413 22 residues pruned to eliminate duplicates W: 23 34.251 2.009 1.027 0.898 1.000 0.773 CB 1.283 23 residues pruned to eliminate duplicates X: 13 19.817 1.945 0.761 0.865 1.000 0.750 CB 1.224 13 residues pruned to eliminate duplicates Y: 21 37.433 2.011 0.929 0.911 1.000 0.800 CB 1.530 21 residues pruned to eliminate duplicates Z: 16 30.041 1.908 1.101 0.897 0.933 0.667 CB 1.484 15 residues pruned to eliminate duplicates Z: 21 42.588 2.024 1.113 0.941 1.000 0.900 CB 1.546 21 residues pruned to eliminate duplicates Z: 14 15.843 1.797 0.396 0.937 1.000 0.846 CB 1.219 Z: 12 21.644 1.910 0.820 0.899 1.000 0.909 CB 1.341 13 residues pruned to eliminate duplicates Z: 14 23.183 1.898 0.723 0.865 1.000 0.846 CB 1.441 15 residues pruned to eliminate duplicates Z: 35 33.662 1.911 0.965 0.856 0.882 0.676 CB 1.285 35 residues pruned to eliminate duplicates Z: 23 34.001 2.046 0.799 0.898 1.000 0.955 CB 1.409 23 residues pruned to eliminate duplicates Z: 21 25.401 2.001 0.744 0.920 0.950 0.900 CB 1.207 21 residues pruned to eliminate duplicates Z: 44 46.344 1.926 1.192 0.896 0.907 0.465 CB 1.323 46 residues pruned to eliminate duplicates Z: 33 27.570 1.882 0.802 0.828 0.875 0.688 CB 1.238 33 residues pruned to eliminate duplicates Z: 17 21.444 1.985 0.967 0.838 0.812 0.750 CB 1.263 17 residues pruned to eliminate duplicates Z: 23 30.877 1.935 0.855 0.914 0.909 0.818 CB 1.426 23 residues pruned to eliminate duplicates Z: 20 27.477 1.941 1.154 0.881 0.895 0.579 CB 1.221 20 residues pruned to eliminate duplicates Z: 21 41.206 2.019 1.184 0.920 0.950 0.800 CB 1.549 21 residues pruned to eliminate duplicates Z: 13 13.411 1.784 0.845 0.915 0.917 0.750 CB 0.907 13 residues pruned to eliminate duplicates Z: 21 35.997 2.022 0.896 0.916 1.000 0.950 CB 1.483 21 residues pruned to eliminate duplicates Z: 6 9.755 1.707 0.969 0.870 0.800 0.800 CB 1.185 6 residues pruned to eliminate duplicates Z: 12 25.651 1.884 0.813 0.870 1.000 0.727 CB 1.653 12 residues pruned to eliminate duplicates Z: 31 23.630 1.795 0.692 0.862 0.933 0.833 CB 1.118 31 residues pruned to eliminate duplicates Z: 15 15.614 1.723 0.429 0.858 0.929 0.857 CB 1.344 14 residues pruned to eliminate duplicates Z: 36 47.849 2.090 0.984 0.813 1.000 0.686 CB 1.486 68 residues pruned to eliminate duplicates Z: 25 40.394 1.925 1.167 0.908 1.000 0.708 CB 1.403 25 residues pruned to eliminate duplicates Z: 33 33.195 1.951 1.026 0.861 0.906 0.688 CB 1.203 33 residues pruned to eliminate duplicates Z: 7 15.751 1.844 1.156 0.721 0.833 0.667 N 1.590 7 residues pruned to eliminate duplicates Z: 12 21.613 1.788 0.921 0.907 1.000 0.727 CB 1.348 Z: 21 37.395 1.983 1.318 0.900 0.950 0.600 CB 1.367 Z: 26 36.619 1.913 1.012 0.913 0.960 0.680 CB 1.402 26 residues pruned to eliminate duplicates Z: 13 19.144 1.785 0.507 0.821 1.000 0.917 O 1.555 13 residues pruned to eliminate duplicates Z: 13 16.925 1.866 0.354 0.911 1.000 1.000 CB 1.370 15 residues pruned to eliminate duplicates Z: 27 23.885 1.908 1.253 0.810 0.885 0.538 CB 0.940 27 residues pruned to eliminate duplicates Z: 13 14.478 1.719 0.450 0.902 0.917 0.917 CB 1.305 13 residues pruned to eliminate duplicates Z: 14 25.343 1.835 0.785 0.878 1.000 0.846 N 1.557 14 residues pruned to eliminate duplicates Z: 21 20.396 1.852 0.847 0.842 0.850 0.400 CB 1.168 21 residues pruned to eliminate duplicates Z: 25 28.875 1.961 1.073 0.787 0.875 0.708 CB 1.288 25 residues pruned to eliminate duplicates Z: 21 31.142 1.970 0.812 0.902 0.950 0.850 CB 1.466 21 residues pruned to eliminate duplicates Z: 24 35.384 1.923 1.022 0.885 1.000 0.696 CB 1.370 24 residues pruned to eliminate duplicates Z: 24 30.477 1.969 0.652 0.922 0.913 0.913 CB 1.505 24 residues pruned to eliminate duplicates Z: 28 31.297 1.958 1.008 0.784 0.963 0.778 CB 1.239 28 residues pruned to eliminate duplicates Z: 11 20.803 1.930 0.573 0.895 1.000 0.700 O 1.552 11 residues pruned to eliminate duplicates Z: 14 23.568 1.968 0.769 0.919 0.923 0.846 CB 1.434 14 residues pruned to eliminate duplicates Z: 16 18.623 1.730 0.600 0.860 1.000 0.733 CB 1.277 16 residues pruned to eliminate duplicates Z: 22 15.101 1.746 0.624 0.651 0.762 0.619 CB 1.326 7 residues pruned to eliminate duplicates Z: 23 28.378 1.950 0.696 0.903 1.000 0.909 CB 1.303 23 residues pruned to eliminate duplicates Z: 13 17.104 1.731 0.451 0.877 1.000 0.833 O 1.427 13 residues pruned to eliminate duplicates Z: 22 29.641 1.936 1.005 0.862 1.000 0.810 CB 1.223 21 residues pruned to eliminate duplicates Z: 11 11.662 1.586 0.312 0.781 1.000 0.600 CB 1.384 Z: 14 22.174 1.870 0.766 0.861 1.000 0.923 CB 1.369 14 residues pruned to eliminate duplicates Z: 19 28.846 1.934 1.226 0.891 0.944 0.611 CB 1.202 19 residues pruned to eliminate duplicates Z: 9 10.995 1.817 0.961 0.843 0.625 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 10 13.600 1.858 0.861 0.748 0.778 0.556 CB 1.350 10 residues pruned to eliminate duplicates Z: 6 7.401 1.831 0.276 0.774 0.800 0.600 CB 1.389 Z: 13 15.061 1.950 0.224 0.900 0.917 0.833 CB 1.420 13 residues pruned to eliminate duplicates Z: 26 31.553 1.904 1.177 0.818 0.960 0.640 CB 1.204 27 residues pruned to eliminate duplicates Z: 14 17.819 1.685 0.603 0.917 1.000 0.769 CB 1.292 13 residues pruned to eliminate duplicates Z: 14 24.342 1.944 1.016 0.926 1.000 0.462 CB 1.208 14 residues pruned to eliminate duplicates Z: 9 6.180 1.552 0.172 0.646 0.875 0.750 CB 1.198 Z: 14 16.386 1.807 0.482 0.867 0.923 0.538 CB 1.345 14 residues pruned to eliminate duplicates Z: 26 23.158 1.873 0.775 0.838 0.920 0.600 CB 1.131 26 residues pruned to eliminate duplicates Z: 12 15.657 2.004 0.211 0.917 1.000 1.000 CB 1.372 13 residues pruned to eliminate duplicates Z: 23 26.819 1.840 1.120 0.832 0.909 0.682 CB 1.211 23 residues pruned to eliminate duplicates Z: 14 17.201 1.773 0.666 0.893 0.846 0.769 CB 1.370 13 residues pruned to eliminate duplicates Z: 8 13.009 1.645 0.632 0.846 1.000 1.000 CA 1.361 8 residues pruned to eliminate duplicates Z: 8 4.165 1.473 0.573 0.427 0.714 0.429 O 1.026 Z: 12 15.616 1.727 0.611 0.869 1.000 0.909 CB 1.236 12 residues pruned to eliminate duplicates Z: 14 17.799 1.868 0.660 0.826 0.846 0.692 CB 1.419 14 residues pruned to eliminate duplicates Z: 13 15.476 1.773 0.523 0.876 1.000 0.917 CB 1.202 12 residues pruned to eliminate duplicates Z: 25 24.774 1.839 0.760 0.876 0.917 0.792 CB 1.238 25 residues pruned to eliminate duplicates Z: 14 13.422 1.817 0.700 0.881 0.923 0.385 CB 0.945 14 residues pruned to eliminate duplicates Z: 15 13.511 1.737 0.485 0.859 0.929 0.500 CB 1.108 15 residues pruned to eliminate duplicates Z: 23 32.572 1.835 1.232 0.898 1.000 0.591 CB 1.213 23 residues pruned to eliminate duplicates Z: 24 30.642 1.895 0.945 0.884 0.913 0.652 CB 1.371 24 residues pruned to eliminate duplicates Z: 8 5.877 1.642 0.212 0.654 0.857 0.714 CB 1.129 Z: 13 14.840 1.822 0.867 0.590 1.000 0.417 CB 1.156 7 residues pruned to eliminate duplicates Z: 21 34.606 1.916 1.065 0.855 1.000 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 9 11.908 1.603 0.518 0.883 1.000 1.000 CA 1.251 9 residues pruned to eliminate duplicates Z: 22 25.144 2.004 0.457 0.882 1.000 0.810 CB 1.360 22 residues pruned to eliminate duplicates Z: 14 16.464 1.684 0.993 0.810 0.846 0.615 CB 1.228 14 residues pruned to eliminate duplicates Z: 12 14.665 1.742 1.132 0.874 0.818 0.727 CB 1.059 11 residues pruned to eliminate duplicates Z: 8 8.753 1.677 0.234 0.850 0.857 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 13 15.901 1.838 0.541 0.900 1.000 0.917 CB 1.157 13 residues pruned to eliminate duplicates Z: 13 13.821 1.660 0.567 0.832 1.000 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 9 3.671 1.569 0.400 0.462 0.875 0.625 CB 0.702 Z: 14 15.276 1.793 0.445 0.925 0.923 0.923 CB 1.244 13 residues pruned to eliminate duplicates Z: 14 23.947 1.915 0.984 0.891 1.000 0.923 CB 1.257 14 residues pruned to eliminate duplicates Z: 26 30.395 1.824 0.822 0.919 0.920 0.840 CB 1.401 26 residues pruned to eliminate duplicates Z: 17 9.945 1.660 0.610 0.686 0.812 0.438 CB 0.965 17 residues pruned to eliminate duplicates Z: 12 16.070 1.725 0.622 0.880 1.000 0.818 CB 1.255 12 residues pruned to eliminate duplicates Z: 14 14.555 1.639 0.562 0.845 0.923 0.462 CB 1.270 14 residues pruned to eliminate duplicates Z: 11 13.831 1.612 0.690 0.877 1.000 0.800 CB 1.167 10 residues pruned to eliminate duplicates Z: 13 18.426 1.962 0.520 0.896 1.000 0.917 CB 1.277 13 residues pruned to eliminate duplicates Z: 6 4.996 1.503 0.502 0.559 0.800 0.400 CB 1.169 Z: 13 19.562 1.961 0.544 0.884 1.000 0.833 CB 1.347 13 residues pruned to eliminate duplicates Z: 9 12.350 1.640 0.480 0.816 1.000 0.500 CB 1.367 6 residues pruned to eliminate duplicates Z: 8 9.831 1.711 0.418 0.784 1.000 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 17 17.082 1.938 0.530 0.700 0.938 0.688 CB 1.280 17 residues pruned to eliminate duplicates Z: 15 21.965 1.878 0.918 0.812 0.857 0.643 CB 1.450 15 residues pruned to eliminate duplicates Z: 14 22.129 1.849 0.954 0.897 0.923 0.692 CB 1.317 14 residues pruned to eliminate duplicates Z: 21 13.520 1.777 0.812 0.691 0.850 0.650 CB 0.928 15 residues pruned to eliminate duplicates Z: 15 10.755 1.674 0.534 0.758 0.857 0.643 CB 1.038 16 residues pruned to eliminate duplicates Z: 8 3.203 1.460 0.691 0.211 0.571 0.571 CB 1.208 Z: 11 13.460 1.754 0.403 0.810 1.000 0.600 CB 1.320 10 residues pruned to eliminate duplicates Z: 10 3.091 1.503 0.273 0.454 0.889 0.667 CB 0.635 Z: 14 7.301 1.709 0.365 0.767 0.692 0.615 CB 0.990 14 residues pruned to eliminate duplicates Z: 21 9.895 1.749 0.365 0.387 0.900 0.450 CB 1.160 9 residues pruned to eliminate duplicates 9 1.918 1.430 0.158 0.109 0.625 0.375 CB 1.076 ? Z: 37 47.435 1.932 1.163 0.896 0.917 0.778 CB 1.478 72 residues pruned to eliminate duplicates Z: 14 16.080 1.646 0.647 0.880 0.923 0.692 CB 1.291 13 residues pruned to eliminate duplicates Z: 12 16.053 1.763 0.536 0.862 1.000 0.909 O 1.312 12 residues pruned to eliminate duplicates Z: 9 7.434 1.571 0.563 0.710 0.875 0.625 CB 1.011 7 residues pruned to eliminate duplicates Z: 14 20.458 1.892 1.064 0.861 0.846 0.462 CB 1.262 14 residues pruned to eliminate duplicates Z: 14 17.509 1.825 0.820 0.849 0.846 0.615 CB 1.281 15 residues pruned to eliminate duplicates Z: 12 18.808 1.835 0.656 0.913 1.000 0.909 CB 1.321 12 residues pruned to eliminate duplicates Z: 12 14.166 1.820 0.504 0.820 0.909 0.636 CB 1.301 12 residues pruned to eliminate duplicates Z: 8 6.890 1.606 0.193 0.836 0.857 0.857 O 1.186 7 residues pruned to eliminate duplicates Z: 11 9.785 1.558 0.478 0.740 0.900 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 6 2.197 1.642 0.589 0.100 0.600 0.400 N 1.046 4 residues pruned to eliminate duplicates Z: 6 5.122 1.351 0.463 0.581 1.000 0.600 CA 1.073 Z: 7 4.081 1.689 0.268 0.311 0.833 0.500 CB 1.150 Z: 13 16.855 1.746 0.667 0.864 1.000 0.833 CB 1.226 13 residues pruned to eliminate duplicates Z: 10 8.746 1.659 0.142 0.808 0.889 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 18 7.170 1.463 0.472 0.315 0.824 0.353 CB 1.203 Z: 7 4.280 1.623 0.425 0.342 0.667 0.333 CB 1.345 Z: 6 2.494 1.323 0.791 0.465 0.600 0.400 CB 0.813 Z: 21 27.343 2.018 0.984 0.851 0.950 0.750 CB 1.189 21 residues pruned to eliminate duplicates Z: 16 14.708 1.680 0.662 0.883 1.000 0.800 CB 0.983 Z: 13 13.367 1.788 1.029 0.845 0.750 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 8 2.333 1.382 0.310 0.278 0.571 0.429 N 1.096 Z: 13 16.690 1.841 0.513 0.907 1.000 1.000 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 4.508 1.749 0.797 0.295 0.600 0.400 CB 1.344 Z: 27 24.981 1.894 0.837 0.742 0.885 0.654 CB 1.281 27 residues pruned to eliminate duplicates Z: 7 9.707 1.678 0.914 0.853 1.000 1.000 N 0.912 7 residues pruned to eliminate duplicates 6 0.770 1.779 0.629 0.806 0.800 0.800 CB 0.114 ? Z: 8 6.286 1.234 0.714 0.787 1.000 0.857 N 0.873 Z: 32 24.847 1.771 0.896 0.653 0.903 0.484 CB 1.276 32 residues pruned to eliminate duplicates Z: 21 35.911 1.982 1.323 0.888 0.900 0.650 CB 1.397 Z: 10 9.716 1.573 0.520 0.770 0.889 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 9.051 1.620 0.706 0.819 0.857 0.429 CB 1.095 4 residues pruned to eliminate duplicates Z: 11 7.985 1.716 0.922 0.743 0.500 0.400 CB 1.232 11 residues pruned to eliminate duplicates Z: 12 12.606 1.543 0.419 0.867 1.000 0.909 CB 1.270 12 residues pruned to eliminate duplicates 6 1.978 1.361 0.088 0.431 0.800 0.600 N 0.802 ? Z: 14 19.332 1.774 0.807 0.762 0.923 0.769 CB 1.435 15 residues pruned to eliminate duplicates Z: 16 16.742 1.756 0.531 0.819 0.933 0.800 CB 1.306 16 residues pruned to eliminate duplicates Z: 12 11.997 1.681 0.582 0.774 1.000 0.636 CB 1.068 12 residues pruned to eliminate duplicates Z: 24 24.072 1.940 0.852 0.837 0.913 0.696 CB 1.144 24 residues pruned to eliminate duplicates Z: 14 11.449 1.635 0.424 0.694 0.846 0.538 CB 1.350 14 residues pruned to eliminate duplicates Z: 6 3.614 1.519 0.451 0.258 1.000 0.600 CB 0.968 Z: 19 22.147 1.881 0.702 0.684 1.000 0.722 CB 1.377 19 residues pruned to eliminate duplicates Z: 22 12.106 1.727 0.623 0.419 0.810 0.429 CB 1.266 18 residues pruned to eliminate duplicates Z: 6 3.817 1.605 0.819 0.815 0.800 0.800 CB 0.556 6 residues pruned to eliminate duplicates Z: 6 4.276 1.613 1.195 0.738 0.800 0.400 CB 0.545 Z: 15 15.609 1.795 1.080 0.813 0.929 0.214 CB 0.916 15 residues pruned to eliminate duplicates Z: 38 20.078 1.698 0.604 0.638 0.919 0.649 CB 1.159 36 residues pruned to eliminate duplicates Z: 6 2.571 1.521 0.477 0.100 0.800 0.200 CB 1.066 Z: 23 36.642 1.900 1.432 0.853 0.955 0.591 CB 1.309 23 residues pruned to eliminate duplicates Z: 11 15.208 1.803 0.538 0.907 0.900 0.900 CB 1.370 11 residues pruned to eliminate duplicates Z: 10 2.582 1.604 0.197 0.174 0.667 0.222 CB 0.998 7 1.165 1.272 -0.008 0.359 0.500 0.167 N 0.877 ? Z: 7 7.894 1.731 0.230 0.567 1.000 0.667 CB 1.419 21 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 14 B: 47 C: 13 D: 20 E: 10 F: 6 G: 37 H: 19 I: 47 J: 7 CC for partial structure against native data = 43.95 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.741, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.747, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 951 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 269 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 38.113 2.017 0.905 0.885 0.886 0.743 CB 1.367 B: 23 39.016 2.009 0.973 0.934 0.955 0.818 CB 1.533 C: 27 48.597 2.010 1.284 0.924 1.000 0.538 CB 1.459 D: 14 22.112 1.998 0.833 0.842 0.923 0.769 CB 1.352 E: 28 35.834 1.946 0.934 0.885 0.963 0.593 CB 1.374 28 residues pruned to eliminate duplicates F: 17 19.073 1.957 0.720 0.822 0.812 0.375 CB 1.319 17 residues pruned to eliminate duplicates G: 24 31.465 1.992 0.753 0.872 0.913 0.783 CB 1.500 24 residues pruned to eliminate duplicates H: 16 27.285 1.973 0.822 0.829 1.000 0.667 CB 1.474 I: 24 42.096 2.118 1.046 0.851 1.000 0.696 CB 1.500 24 residues pruned to eliminate duplicates J: 19 36.498 2.028 1.069 0.902 0.889 0.611 CB 1.645 19 residues pruned to eliminate duplicates K: 14 25.006 2.072 0.876 0.930 1.000 0.692 CB 1.248 15 residues pruned to eliminate duplicates L: 13 19.747 1.967 0.459 0.845 0.917 0.917 CB 1.611 M: 13 20.774 2.098 0.607 0.876 0.833 0.750 CB 1.551 12 residues pruned to eliminate duplicates N: 23 33.856 2.127 0.849 0.897 0.909 0.818 CB 1.445 23 residues pruned to eliminate duplicates O: 25 38.283 1.967 1.016 0.854 0.917 0.792 CB 1.587 23 residues pruned to eliminate duplicates P: 25 34.613 2.064 0.943 0.812 0.875 0.708 CB 1.535 25 residues pruned to eliminate duplicates Q: 15 29.895 2.060 0.951 0.831 0.929 0.857 CB 1.609 15 residues pruned to eliminate duplicates R: 15 26.954 1.987 0.777 0.833 1.000 0.714 CB 1.530 15 residues pruned to eliminate duplicates S: 25 42.589 2.074 0.970 0.931 1.000 0.875 CB 1.486 25 residues pruned to eliminate duplicates T: 25 37.973 2.060 1.106 0.853 0.917 0.792 CB 1.440 25 residues pruned to eliminate duplicates U: 22 38.310 2.068 0.889 0.884 0.952 0.714 CB 1.624 22 residues pruned to eliminate duplicates V: 12 21.622 2.012 0.552 0.844 1.000 0.909 CB 1.553 13 residues pruned to eliminate duplicates W: 21 35.345 2.097 0.506 0.924 1.000 0.950 CB 1.757 21 residues pruned to eliminate duplicates X: 20 34.525 2.146 0.614 0.892 1.000 0.895 CB 1.643 20 residues pruned to eliminate duplicates Y: 12 18.129 2.013 0.516 0.899 1.000 0.818 CB 1.281 11 residues pruned to eliminate duplicates Z: 37 36.352 1.969 0.645 0.865 0.972 0.639 CB 1.411 37 residues pruned to eliminate duplicates Z: 21 33.483 2.026 0.660 0.896 1.000 0.950 CB 1.595 21 residues pruned to eliminate duplicates Z: 21 37.690 2.113 0.775 0.936 1.000 0.850 CB 1.564 24 residues pruned to eliminate duplicates Z: 37 46.630 2.006 0.996 0.870 0.972 0.583 CB 1.457 36 residues pruned to eliminate duplicates Z: 13 17.350 1.996 0.493 0.854 0.917 0.833 CB 1.355 13 residues pruned to eliminate duplicates Z: 24 29.088 1.906 0.980 0.862 0.913 0.783 CB 1.292 24 residues pruned to eliminate duplicates Z: 14 22.674 1.981 0.477 0.802 1.000 0.692 CA 1.651 14 residues pruned to eliminate duplicates Z: 26 34.072 2.014 1.017 0.900 0.960 0.640 CB 1.248 26 residues pruned to eliminate duplicates Z: 25 35.513 1.978 1.048 0.861 0.958 0.750 CB 1.372 25 residues pruned to eliminate duplicates Z: 22 43.376 2.080 0.988 0.904 0.952 0.810 CB 1.712 23 residues pruned to eliminate duplicates Z: 14 26.519 2.025 0.917 0.924 1.000 0.846 CB 1.330 14 residues pruned to eliminate duplicates Z: 13 17.718 2.022 0.592 0.831 0.833 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 14 25.978 2.037 0.648 0.904 0.923 0.769 CB 1.656 14 residues pruned to eliminate duplicates Z: 14 21.934 1.943 0.428 0.905 1.000 1.000 CB 1.560 14 residues pruned to eliminate duplicates Z: 24 31.964 2.031 0.693 0.910 0.957 0.870 CB 1.438 24 residues pruned to eliminate duplicates Z: 31 33.970 2.015 0.748 0.860 0.900 0.733 CB 1.438 31 residues pruned to eliminate duplicates Z: 26 39.657 1.991 0.859 0.936 1.000 0.760 CB 1.493 26 residues pruned to eliminate duplicates Z: 32 34.443 2.073 0.798 0.838 0.903 0.774 CB 1.373 32 residues pruned to eliminate duplicates Z: 22 35.865 2.028 0.652 0.895 1.000 0.857 CA 1.674 22 residues pruned to eliminate duplicates Z: 25 36.367 1.923 0.874 0.875 1.000 0.833 CB 1.498 25 residues pruned to eliminate duplicates Z: 13 14.595 1.877 0.275 0.876 1.000 0.917 CB 1.280 Z: 23 36.068 2.131 1.031 0.846 0.909 0.818 CB 1.452 23 residues pruned to eliminate duplicates Z: 10 22.899 2.139 0.488 0.879 1.000 1.000 CB 1.739 10 residues pruned to eliminate duplicates Z: 15 27.519 1.942 0.720 0.864 1.000 0.714 N 1.614 15 residues pruned to eliminate duplicates Z: 26 32.255 1.898 0.781 0.871 0.920 0.800 CB 1.513 26 residues pruned to eliminate duplicates Z: 15 25.804 1.974 0.733 0.852 1.000 0.786 CB 1.491 15 residues pruned to eliminate duplicates Z: 19 33.922 1.994 0.856 0.916 1.000 0.611 CB 1.525 19 residues pruned to eliminate duplicates Z: 12 22.246 2.050 0.572 0.907 1.000 0.636 CB 1.480 12 residues pruned to eliminate duplicates Z: 13 21.090 2.015 0.358 0.913 1.000 0.917 CB 1.575 13 residues pruned to eliminate duplicates Z: 9 13.930 1.768 0.875 0.820 1.000 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 22 36.347 2.060 0.807 0.870 0.952 0.905 CB 1.633 22 residues pruned to eliminate duplicates Z: 23 37.085 2.043 0.874 0.890 0.955 0.818 CB 1.556 23 residues pruned to eliminate duplicates Z: 12 20.477 2.009 0.360 0.904 1.000 1.000 CB 1.610 12 residues pruned to eliminate duplicates Z: 26 37.118 1.986 0.816 0.886 0.960 0.680 CB 1.547 26 residues pruned to eliminate duplicates Z: 7 6.589 1.876 0.229 0.622 0.833 0.667 CB 1.248 Z: 25 38.341 2.038 0.689 0.917 1.000 0.875 CB 1.605 25 residues pruned to eliminate duplicates Z: 36 45.782 2.072 0.868 0.819 0.943 0.771 CB 1.608 36 residues pruned to eliminate duplicates Z: 26 34.263 1.977 0.722 0.891 1.000 0.800 CB 1.447 26 residues pruned to eliminate duplicates Z: 25 41.738 2.008 0.959 0.947 1.000 0.708 CB 1.498 25 residues pruned to eliminate duplicates Z: 25 38.648 2.054 0.933 0.928 0.958 0.750 CB 1.453 25 residues pruned to eliminate duplicates Z: 19 14.204 1.831 0.531 0.567 0.889 0.667 CB 1.259 11 residues pruned to eliminate duplicates Z: 12 26.351 2.146 0.881 0.929 1.000 0.636 CB 1.377 13 residues pruned to eliminate duplicates Z: 18 21.893 1.915 0.726 0.683 0.941 0.765 CB 1.443 19 residues pruned to eliminate duplicates Z: 17 16.962 1.788 0.662 0.863 0.875 0.688 CB 1.196 17 residues pruned to eliminate duplicates Z: 43 54.846 2.164 1.001 0.845 0.929 0.690 CB 1.564 61 residues pruned to eliminate duplicates Z: 24 35.704 2.075 0.835 0.852 0.957 0.783 CB 1.512 24 residues pruned to eliminate duplicates Z: 15 19.632 1.758 0.644 0.887 1.000 0.857 CB 1.310 Z: 14 16.564 1.855 0.418 0.837 1.000 0.769 CB 1.306 14 residues pruned to eliminate duplicates Z: 13 21.032 1.929 0.455 0.925 1.000 0.917 CB 1.519 13 residues pruned to eliminate duplicates Z: 18 18.784 1.732 0.791 0.858 1.000 0.706 CB 1.082 Z: 16 18.007 1.787 0.504 0.895 0.933 0.933 CB 1.329 16 residues pruned to eliminate duplicates Z: 34 45.335 2.062 0.878 0.916 1.000 0.818 CB 1.439 34 residues pruned to eliminate duplicates Z: 26 39.117 1.989 1.093 0.863 0.960 0.440 CB 1.437 26 residues pruned to eliminate duplicates Z: 15 19.724 2.016 0.759 0.853 0.929 0.571 CB 1.183 15 residues pruned to eliminate duplicates Z: 14 24.095 2.009 0.612 0.895 1.000 0.692 CB 1.479 14 residues pruned to eliminate duplicates Z: 25 29.418 2.000 0.650 0.830 0.875 0.833 CB 1.563 25 residues pruned to eliminate duplicates Z: 16 16.234 1.961 0.627 0.609 0.867 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 15 18.708 1.759 0.835 0.888 0.929 0.500 CB 1.202 16 residues pruned to eliminate duplicates Z: 14 18.723 1.849 0.597 0.899 0.923 0.769 CB 1.361 14 residues pruned to eliminate duplicates Z: 39 52.595 2.035 0.974 0.905 0.947 0.816 CB 1.596 60 residues pruned to eliminate duplicates Z: 13 22.667 2.069 0.481 0.925 1.000 1.000 CB 1.499 13 residues pruned to eliminate duplicates Z: 14 28.183 2.054 0.862 0.818 0.923 0.846 CB 1.680 14 residues pruned to eliminate duplicates Z: 13 12.871 1.674 0.282 0.810 1.000 0.750 O 1.322 Z: 16 14.853 1.612 0.426 0.856 1.000 0.733 CB 1.231 16 residues pruned to eliminate duplicates Z: 13 24.140 1.920 0.868 0.916 1.000 0.583 CB 1.373 12 residues pruned to eliminate duplicates Z: 13 18.940 2.034 0.540 0.852 0.833 0.750 CB 1.550 13 residues pruned to eliminate duplicates Z: 11 12.192 1.640 0.277 0.832 1.000 0.900 O 1.382 11 residues pruned to eliminate duplicates Z: 9 11.885 1.782 0.522 0.827 0.875 0.625 CA 1.335 9 residues pruned to eliminate duplicates Z: 21 40.550 2.128 0.879 0.888 0.950 0.750 CB 1.720 Z: 7 5.037 1.434 0.329 0.522 1.000 0.667 CA 1.056 7 1.895 1.624 0.050 0.228 0.500 0.333 CA 1.246 ? Z: 23 43.184 2.160 1.051 0.901 0.955 0.864 CB 1.554 23 residues pruned to eliminate duplicates Z: 13 17.639 1.981 0.804 0.835 0.833 0.750 CB 1.281 13 residues pruned to eliminate duplicates Z: 35 38.910 2.055 0.682 0.795 0.912 0.824 CB 1.635 35 residues pruned to eliminate duplicates Z: 14 15.001 1.803 0.492 0.867 0.923 0.769 CB 1.226 14 residues pruned to eliminate duplicates Z: 19 13.364 1.928 0.552 0.419 0.944 0.611 CB 1.214 Z: 14 20.459 1.861 0.497 0.860 1.000 0.846 CB 1.497 15 residues pruned to eliminate duplicates Z: 17 15.038 1.776 0.784 0.757 0.938 0.375 CB 1.006 17 residues pruned to eliminate duplicates Z: 18 14.243 1.854 0.299 0.630 0.941 0.765 CB 1.349 18 residues pruned to eliminate duplicates Z: 13 25.689 1.969 0.776 0.942 1.000 0.833 CB 1.470 13 residues pruned to eliminate duplicates Z: 17 36.873 2.183 1.024 0.875 1.000 0.812 CB 1.517 17 residues pruned to eliminate duplicates Z: 13 20.983 1.771 0.729 0.905 1.000 1.000 CB 1.407 13 residues pruned to eliminate duplicates 6 1.781 1.354 0.370 0.653 0.800 0.400 CB 0.465 ? Z: 10 15.196 1.781 0.374 0.828 1.000 0.889 N 1.559 Z: 23 46.690 2.132 1.167 0.924 0.955 0.864 CB 1.585 23 residues pruned to eliminate duplicates Z: 18 17.552 1.749 0.620 0.839 0.941 0.647 CB 1.192 18 residues pruned to eliminate duplicates Z: 12 3.443 1.559 0.147 0.300 0.636 0.455 N 1.141 Z: 9 18.874 2.018 0.777 0.835 1.000 0.500 N 1.394 9 residues pruned to eliminate duplicates Z: 15 23.351 2.017 0.722 0.810 0.929 0.571 CB 1.477 15 residues pruned to eliminate duplicates Z: 25 37.371 2.025 1.019 0.889 0.875 0.417 CB 1.535 25 residues pruned to eliminate duplicates Z: 24 46.588 2.122 1.024 0.906 1.000 0.957 CB 1.609 24 residues pruned to eliminate duplicates Z: 15 23.005 2.007 0.752 0.871 0.929 0.857 CB 1.374 14 residues pruned to eliminate duplicates Z: 26 39.600 1.998 0.974 0.918 0.960 0.680 CB 1.476 26 residues pruned to eliminate duplicates Z: 26 36.888 1.974 1.094 0.896 0.960 0.480 CB 1.332 26 residues pruned to eliminate duplicates Z: 52 58.586 2.082 1.078 0.791 0.941 0.686 CB 1.561 51 residues pruned to eliminate duplicates Z: 42 36.264 1.931 0.837 0.638 0.951 0.780 CB 1.475 61 residues pruned to eliminate duplicates Z: 14 25.411 2.067 0.885 0.813 0.923 0.692 CB 1.493 14 residues pruned to eliminate duplicates Z: 14 16.491 1.820 0.511 0.865 1.000 0.769 CB 1.219 Z: 16 17.922 1.869 0.460 0.861 0.933 0.733 CB 1.335 16 residues pruned to eliminate duplicates Z: 13 11.815 1.617 0.468 0.774 0.917 0.667 CB 1.231 13 residues pruned to eliminate duplicates Z: 25 33.809 1.923 0.876 0.845 0.875 0.708 CB 1.626 25 residues pruned to eliminate duplicates Z: 14 25.200 1.871 0.957 0.926 1.000 0.769 CB 1.338 14 residues pruned to eliminate duplicates Z: 26 29.333 1.905 0.655 0.848 0.960 0.920 CB 1.438 26 residues pruned to eliminate duplicates Z: 22 47.125 2.152 1.286 0.891 0.952 0.810 CB 1.578 22 residues pruned to eliminate duplicates Z: 12 19.962 2.142 0.482 0.877 0.909 0.727 CB 1.514 12 residues pruned to eliminate duplicates Z: 15 17.244 1.741 0.485 0.888 1.000 1.000 CB 1.285 14 residues pruned to eliminate duplicates Z: 14 23.601 2.042 0.427 0.822 1.000 0.769 CB 1.700 14 residues pruned to eliminate duplicates Z: 17 10.293 1.731 0.199 0.824 0.875 0.688 CB 1.070 17 residues pruned to eliminate duplicates Z: 20 11.092 1.722 0.227 0.514 0.842 0.632 CB 1.410 15 residues pruned to eliminate duplicates Z: 23 33.289 2.004 0.827 0.875 0.909 0.682 CB 1.551 23 residues pruned to eliminate duplicates Z: 7 10.574 1.825 0.600 0.752 1.000 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 8 13.421 1.828 0.308 0.880 1.000 0.857 CB 1.538 8 residues pruned to eliminate duplicates Z: 9 13.829 1.743 0.761 0.785 0.875 0.875 N 1.418 9 residues pruned to eliminate duplicates Z: 14 20.399 1.869 0.502 0.871 1.000 0.769 CB 1.470 15 residues pruned to eliminate duplicates Z: 27 35.131 1.936 1.084 0.889 0.962 0.423 CB 1.279 27 residues pruned to eliminate duplicates Z: 7 6.756 1.660 0.245 0.765 1.000 0.667 O 1.056 8 residues pruned to eliminate duplicates Z: 14 18.294 1.786 0.534 0.874 1.000 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 13 20.343 2.016 0.834 0.905 1.000 0.917 CB 1.131 13 residues pruned to eliminate duplicates Z: 12 19.203 1.932 0.341 0.909 1.000 1.000 CB 1.586 12 residues pruned to eliminate duplicates Z: 20 18.497 1.798 0.369 0.665 0.947 0.579 CA 1.562 20 residues pruned to eliminate duplicates Z: 12 8.252 1.814 0.972 0.382 0.818 0.455 CB 0.964 12 residues pruned to eliminate duplicates Z: 13 16.567 1.994 0.283 0.829 0.917 0.917 CB 1.534 13 residues pruned to eliminate duplicates Z: 14 23.965 1.875 0.771 0.913 1.000 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 8 5.370 1.407 0.450 0.319 1.000 0.571 O 1.215 Z: 17 13.998 1.800 0.600 0.798 0.812 0.625 CB 1.152 17 residues pruned to eliminate duplicates Z: 23 22.168 2.016 0.648 0.858 0.909 0.773 CB 1.153 23 residues pruned to eliminate duplicates Z: 11 21.027 2.000 0.462 0.849 1.000 1.000 CA 1.686 11 residues pruned to eliminate duplicates Z: 12 15.306 1.690 0.676 0.819 0.909 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 8 6.616 1.687 0.388 0.724 0.714 0.714 O 1.221 8 residues pruned to eliminate duplicates Z: 13 13.058 1.828 0.842 0.844 0.833 0.583 CB 1.000 13 residues pruned to eliminate duplicates Z: 36 37.096 1.986 0.917 0.768 0.857 0.486 CB 1.515 36 residues pruned to eliminate duplicates Z: 13 18.513 1.858 0.585 0.859 1.000 0.583 CB 1.335 13 residues pruned to eliminate duplicates Z: 15 11.145 1.821 0.988 0.641 0.857 0.500 CB 0.841 16 residues pruned to eliminate duplicates Z: 13 4.885 1.371 0.658 0.305 0.750 0.500 CB 1.028 Z: 13 24.170 1.981 0.771 0.930 1.000 0.667 CB 1.390 13 residues pruned to eliminate duplicates Z: 13 16.879 1.883 0.404 0.853 1.000 0.917 CB 1.362 13 residues pruned to eliminate duplicates Z: 8 4.482 1.454 0.523 0.363 1.000 0.714 CB 0.887 Z: 15 17.719 1.901 0.623 0.847 1.000 0.643 CB 1.139 15 residues pruned to eliminate duplicates Z: 9 14.443 1.752 0.655 0.794 1.000 0.500 CB 1.361 10 residues pruned to eliminate duplicates Z: 27 13.095 1.714 0.326 0.523 0.885 0.538 CB 1.249 26 residues pruned to eliminate duplicates Z: 14 16.882 1.703 0.554 0.891 0.923 0.615 CB 1.378 13 residues pruned to eliminate duplicates Z: 13 25.173 2.062 0.702 0.872 1.000 0.750 CB 1.510 13 residues pruned to eliminate duplicates Z: 7 8.670 1.757 0.475 0.820 0.833 0.667 CB 1.241 Z: 9 9.214 1.617 0.855 0.802 0.750 0.750 CB 1.113 8 residues pruned to eliminate duplicates Z: 10 13.871 1.959 0.485 0.869 0.889 0.889 CB 1.307 10 residues pruned to eliminate duplicates Z: 11 12.328 1.646 0.478 0.869 0.900 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 14 15.533 1.788 0.583 0.844 0.923 0.462 CB 1.228 14 residues pruned to eliminate duplicates Z: 7 3.196 1.616 0.527 0.581 0.833 0.500 CB 0.587 Z: 23 46.947 2.154 1.240 0.899 0.955 0.727 CB 1.554 23 residues pruned to eliminate duplicates Z: 7 6.775 1.731 0.485 0.471 0.833 0.500 N 1.330 7 residues pruned to eliminate duplicates Z: 15 10.578 1.809 0.577 0.412 0.786 0.571 CB 1.383 15 residues pruned to eliminate duplicates Z: 30 28.510 1.945 0.586 0.791 0.897 0.828 CB 1.483 30 residues pruned to eliminate duplicates Z: 20 30.609 1.912 1.124 0.867 0.842 0.316 CB 1.502 20 residues pruned to eliminate duplicates Z: 6 2.684 1.423 0.359 0.128 1.000 0.400 CB 0.989 Z: 27 32.024 1.925 0.690 0.923 1.000 0.923 CB 1.357 27 residues pruned to eliminate duplicates Z: 6 5.895 1.515 0.684 0.833 1.000 0.600 CB 0.775 Z: 29 24.509 1.853 0.627 0.700 1.000 0.750 CB 1.281 29 residues pruned to eliminate duplicates Z: 36 46.928 2.035 1.026 0.900 0.943 0.771 CB 1.458 36 residues pruned to eliminate duplicates Z: 11 3.991 1.766 0.169 0.715 0.800 0.700 CB 0.628 Z: 24 23.556 1.840 1.047 0.736 0.870 0.522 CB 1.214 25 residues pruned to eliminate duplicates Z: 7 6.891 1.916 0.670 0.641 1.000 0.667 CB 0.770 Z: 14 18.797 2.023 0.470 0.821 0.923 0.692 CB 1.438 14 residues pruned to eliminate duplicates Z: 12 5.311 1.743 0.548 0.402 0.545 0.273 CB 1.207 6 residues pruned to eliminate duplicates Z: 45 33.630 1.900 0.499 0.915 0.977 0.909 CB 1.287 44 residues pruned to eliminate duplicates Z: 9 11.478 1.639 0.412 0.907 1.000 0.750 CB 1.246 7 residues pruned to eliminate duplicates Z: 14 17.832 1.769 0.926 0.818 0.923 0.538 CB 1.194 14 residues pruned to eliminate duplicates Z: 15 14.256 1.596 0.544 0.866 0.857 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 15 16.429 1.797 0.567 0.635 0.929 0.643 CB 1.479 15 residues pruned to eliminate duplicates Z: 26 14.283 1.702 0.528 0.492 0.880 0.600 CB 1.259 24 residues pruned to eliminate duplicates 7 1.388 1.431 0.681 0.250 0.500 0.333 CB 0.629 ? Z: 24 11.000 1.757 0.444 0.448 0.870 0.522 CB 1.097 24 residues pruned to eliminate duplicates Z: 26 23.481 1.888 0.452 0.749 0.960 0.760 CB 1.429 26 residues pruned to eliminate duplicates Z: 26 8.088 1.735 0.242 0.331 0.880 0.440 CB 1.026 20 residues pruned to eliminate duplicates Z: 8 3.199 1.552 0.324 0.450 1.000 0.714 CB 0.619 7 1.453 1.234 0.314 0.250 0.667 0.500 C 0.732 ? Z: 11 7.838 1.779 0.256 0.522 0.800 0.700 CB 1.357 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 26.848 2.118 0.972 0.902 0.917 0.583 CB 1.444 13 residues pruned to eliminate duplicates Z: 13 28.401 2.094 0.863 0.931 1.000 0.750 CB 1.468 13 residues pruned to eliminate duplicates Z: 17 17.107 1.808 0.698 0.708 0.812 0.438 CB 1.419 17 residues pruned to eliminate duplicates Z: 16 20.116 1.941 0.963 0.815 0.933 0.533 CB 1.111 16 residues pruned to eliminate duplicates Z: 16 22.159 1.922 0.910 0.829 0.933 0.733 CB 1.256 16 residues pruned to eliminate duplicates Z: 14 27.864 2.013 1.096 0.841 1.000 0.769 CB 1.366 14 residues pruned to eliminate duplicates Z: 13 27.570 2.017 1.143 0.895 1.000 0.500 CB 1.321 13 residues pruned to eliminate duplicates Z: 14 25.277 2.060 0.888 0.900 0.923 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 15 20.614 1.953 0.925 0.747 0.857 0.429 CB 1.371 15 residues pruned to eliminate duplicates Z: 17 19.546 1.893 0.878 0.778 0.875 0.625 CB 1.229 17 residues pruned to eliminate duplicates Z: 16 21.745 1.961 0.930 0.828 0.933 0.800 CB 1.197 16 residues pruned to eliminate duplicates Z: 13 22.872 2.129 0.773 0.892 1.000 0.750 CB 1.257 13 residues pruned to eliminate duplicates Z: 23 18.116 1.863 0.579 0.654 0.909 0.773 CB 1.252 23 residues pruned to eliminate duplicates Z: 20 20.105 1.911 0.446 0.636 0.947 0.737 CB 1.551 20 residues pruned to eliminate duplicates Z: 41 30.802 1.905 0.706 0.661 0.925 0.750 CB 1.395 37 residues pruned to eliminate duplicates Z: 27 25.352 1.903 0.665 0.833 0.885 0.769 CB 1.331 27 residues pruned to eliminate duplicates Z: 25 24.278 1.951 0.665 0.734 0.958 0.625 CB 1.290 25 residues pruned to eliminate duplicates Z: 29 26.266 1.891 0.655 0.725 0.893 0.679 CB 1.450 29 residues pruned to eliminate duplicates Z: 28 32.517 1.934 0.728 0.747 0.963 0.667 CB 1.560 28 residues pruned to eliminate duplicates Z: 30 21.919 1.883 0.706 0.597 0.828 0.621 CB 1.397 30 residues pruned to eliminate duplicates Z: 42 44.112 2.097 0.758 0.792 0.951 0.780 CB 1.521 42 residues pruned to eliminate duplicates Z: 45 56.914 2.167 0.823 0.888 0.977 0.864 CB 1.602 45 residues pruned to eliminate duplicates Z: 53 48.075 2.080 0.658 0.769 0.942 0.750 CB 1.616 53 residues pruned to eliminate duplicates Z: 44 62.323 2.146 1.131 0.893 0.977 0.791 CB 1.528 44 residues pruned to eliminate duplicates Z: 52 45.675 2.048 0.827 0.725 0.961 0.686 CB 1.452 52 residues pruned to eliminate duplicates Z: 44 54.302 2.146 0.991 0.828 0.930 0.674 CB 1.569 44 residues pruned to eliminate duplicates Z: 44 50.663 2.117 0.931 0.830 0.907 0.791 CB 1.567 44 residues pruned to eliminate duplicates Z: 53 58.118 2.104 0.861 0.821 0.981 0.731 CB 1.589 53 residues pruned to eliminate duplicates Z: 54 58.777 2.112 0.898 0.828 0.962 0.736 CB 1.576 54 residues pruned to eliminate duplicates Z: 37 37.532 1.911 0.889 0.747 0.972 0.667 CB 1.429 37 residues pruned to eliminate duplicates Z: 44 55.025 2.136 0.952 0.855 0.953 0.651 CB 1.558 44 residues pruned to eliminate duplicates Z: 44 56.688 2.138 0.918 0.866 0.977 0.744 CB 1.580 44 residues pruned to eliminate duplicates Z: 54 58.518 2.106 1.003 0.836 0.981 0.623 CB 1.455 54 residues pruned to eliminate duplicates Z: 51 56.169 2.141 0.947 0.809 0.900 0.800 CB 1.617 51 residues pruned to eliminate duplicates Z: 45 59.495 2.166 0.992 0.871 0.977 0.705 CB 1.552 45 residues pruned to eliminate duplicates Z: 41 57.564 2.174 0.988 0.868 1.000 0.725 CB 1.540 41 residues pruned to eliminate duplicates Z: 44 60.299 2.176 0.968 0.883 0.977 0.721 CB 1.590 44 residues pruned to eliminate duplicates Z: 45 63.771 2.160 1.074 0.893 1.000 0.750 CB 1.540 45 residues pruned to eliminate duplicates Z: 25 35.488 2.077 0.841 0.829 0.958 0.750 CB 1.488 25 residues pruned to eliminate duplicates Z: 45 62.185 2.163 1.045 0.868 1.000 0.727 CB 1.549 45 residues pruned to eliminate duplicates Z: 38 62.526 2.203 1.151 0.872 1.000 0.757 CB 1.580 38 residues pruned to eliminate duplicates Z: 56 57.505 2.091 1.005 0.804 0.927 0.636 CB 1.529 56 residues pruned to eliminate duplicates Z: 40 55.712 2.170 1.068 0.826 0.974 0.718 CB 1.540 40 residues pruned to eliminate duplicates Z: 44 62.663 2.166 1.188 0.844 0.953 0.535 CB 1.573 44 residues pruned to eliminate duplicates Z: 43 64.007 2.165 1.177 0.874 0.976 0.762 CB 1.562 43 residues pruned to eliminate duplicates Z: 44 60.430 2.157 1.155 0.845 0.930 0.605 CB 1.585 44 residues pruned to eliminate duplicates Z: 44 56.407 2.104 1.113 0.834 0.907 0.674 CB 1.599 44 residues pruned to eliminate duplicates Z: 52 56.532 2.106 0.966 0.775 0.941 0.725 CB 1.593 52 residues pruned to eliminate duplicates Z: 53 55.187 2.091 1.004 0.759 0.923 0.692 CB 1.571 53 residues pruned to eliminate duplicates Z: 56 54.172 2.024 1.143 0.804 0.945 0.509 CB 1.366 56 residues pruned to eliminate duplicates Z: 55 64.186 2.115 1.033 0.803 0.981 0.704 CB 1.589 55 residues pruned to eliminate duplicates Z: 23 45.428 2.182 1.035 0.906 0.955 0.864 CB 1.625 23 residues pruned to eliminate duplicates Z: 43 60.415 2.178 1.079 0.846 0.976 0.714 CB 1.567 43 residues pruned to eliminate duplicates Z: 38 39.376 1.959 0.937 0.845 0.973 0.730 CB 1.304 38 residues pruned to eliminate duplicates Z: 52 58.681 2.092 1.052 0.795 0.902 0.745 CB 1.639 53 residues pruned to eliminate duplicates Z: 27 40.711 2.033 1.118 0.789 0.962 0.654 CB 1.496 27 residues pruned to eliminate duplicates Z: 44 61.046 2.145 1.167 0.859 0.953 0.674 CB 1.546 44 residues pruned to eliminate duplicates Z: 12 22.560 2.079 0.444 0.796 1.000 0.636 CB 1.748 12 residues pruned to eliminate duplicates Z: 13 16.494 2.010 0.273 0.808 0.917 0.750 CB 1.552 13 residues pruned to eliminate duplicates Z: 11 24.127 2.117 0.575 0.830 1.000 0.800 CB 1.721 12 residues pruned to eliminate duplicates Z: 13 19.966 1.964 0.592 0.828 1.000 0.833 CB 1.389 13 residues pruned to eliminate duplicates Z: 14 19.008 1.917 0.644 0.812 0.923 0.769 CB 1.381 13 residues pruned to eliminate duplicates Z: 15 16.629 1.862 0.567 0.744 0.929 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 15 18.037 1.909 0.447 0.755 1.000 0.786 CB 1.391 15 residues pruned to eliminate duplicates Z: 13 16.476 2.021 0.467 0.729 0.917 0.917 CB 1.425 13 residues pruned to eliminate duplicates Z: 14 22.612 1.967 0.983 0.853 0.923 0.615 CB 1.288 14 residues pruned to eliminate duplicates Z: 13 18.557 1.966 1.006 0.844 0.833 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 19.196 1.970 0.906 0.829 0.833 0.500 CB 1.333 13 residues pruned to eliminate duplicates Z: 18 14.128 1.845 0.372 0.640 0.882 0.588 CB 1.346 18 residues pruned to eliminate duplicates Z: 13 10.826 1.757 0.575 0.721 0.917 0.750 CB 1.008 13 residues pruned to eliminate duplicates Z: 20 18.225 1.887 0.624 0.656 0.895 0.474 CB 1.320 20 residues pruned to eliminate duplicates Z: 21 17.682 1.874 0.446 0.684 0.950 0.650 CB 1.297 20 residues pruned to eliminate duplicates Z: 14 15.447 1.764 0.584 0.850 0.846 0.538 CB 1.342 16 residues pruned to eliminate duplicates Z: 14 18.768 1.830 0.786 0.867 0.923 0.692 CB 1.262 12 residues pruned to eliminate duplicates Z: 12 12.035 1.821 0.711 0.795 0.818 0.455 CB 1.100 12 residues pruned to eliminate duplicates Z: 15 12.985 1.836 0.748 0.486 0.857 0.500 CB 1.279 15 residues pruned to eliminate duplicates Z: 19 16.060 1.819 0.753 0.586 0.889 0.333 CB 1.230 19 residues pruned to eliminate duplicates Z: 21 20.114 1.806 0.729 0.660 0.950 0.600 CB 1.308 21 residues pruned to eliminate duplicates Z: 17 20.522 1.981 0.808 0.644 0.938 0.438 CB 1.336 17 residues pruned to eliminate duplicates Z: 21 23.492 1.892 0.878 0.704 1.000 0.600 CB 1.228 21 residues pruned to eliminate duplicates Z: 8 9.630 1.955 1.082 0.462 0.857 0.571 CB 1.084 8 residues pruned to eliminate duplicates Z: 43 17.735 1.713 0.663 0.394 0.857 0.524 CB 1.253 43 residues pruned to eliminate duplicates Z: 12 7.349 1.694 0.382 0.365 0.909 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 15 13.420 1.865 0.828 0.543 0.857 0.500 CB 1.177 15 residues pruned to eliminate duplicates Z: 9 10.940 1.752 0.834 0.619 0.875 0.625 N 1.230 9 residues pruned to eliminate duplicates Z: 16 13.237 1.799 0.612 0.485 1.000 0.267 CB 1.196 16 residues pruned to eliminate duplicates Z: 10 9.327 1.634 0.087 0.761 1.000 0.667 N 1.388 10 residues pruned to eliminate duplicates Z: 9 7.910 1.776 0.269 0.586 0.875 0.500 N 1.305 9 residues pruned to eliminate duplicates Z: 31 17.348 1.765 0.560 0.577 0.833 0.533 CB 1.282 31 residues pruned to eliminate duplicates Z: 10 10.680 1.766 0.512 0.575 0.889 0.556 CB 1.396 7 residues pruned to eliminate duplicates Z: 11 13.710 1.642 0.652 0.796 0.900 0.700 N 1.371 11 residues pruned to eliminate duplicates Z: 12 14.644 1.606 0.562 0.848 1.000 0.545 N 1.306 11 residues pruned to eliminate duplicates Z: 11 14.748 1.686 0.516 0.811 1.000 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 10 12.382 1.710 0.500 0.751 0.889 0.444 CB 1.447 10 residues pruned to eliminate duplicates Z: 16 7.658 1.622 0.552 0.563 0.933 0.400 CB 0.791 15 residues pruned to eliminate duplicates Z: 8 9.775 1.669 0.540 0.768 1.000 0.429 CB 1.133 8 residues pruned to eliminate duplicates Z: 28 12.067 1.782 0.460 0.445 0.963 0.667 CB 0.981 36 residues pruned to eliminate duplicates Z: 8 8.679 1.638 0.715 0.800 0.857 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 50 34.060 1.939 0.553 0.737 0.939 0.714 CB 1.391 48 residues pruned to eliminate duplicates Z: 17 16.719 1.781 0.349 0.821 1.000 0.688 CB 1.317 17 residues pruned to eliminate duplicates Z: 65 24.408 1.779 0.665 0.513 0.922 0.484 CB 1.103 65 residues pruned to eliminate duplicates Z: 14 4.353 1.606 0.724 0.497 0.538 0.154 CB 0.812 14 residues pruned to eliminate duplicates Z: 48 35.888 1.973 0.558 0.742 0.957 0.723 CB 1.431 49 residues pruned to eliminate duplicates Z: 17 18.584 1.801 0.803 0.848 1.000 0.688 CB 1.061 17 residues pruned to eliminate duplicates Z: 35 36.890 2.023 0.662 0.809 0.941 0.824 CB 1.528 35 residues pruned to eliminate duplicates Z: 36 33.458 2.010 0.635 0.731 0.914 0.714 CB 1.529 36 residues pruned to eliminate duplicates Z: 32 33.250 2.052 0.448 0.796 0.935 0.806 CB 1.657 32 residues pruned to eliminate duplicates Z: 23 36.437 2.035 0.930 0.716 1.000 0.727 CB 1.627 23 residues pruned to eliminate duplicates Z: 37 42.846 2.053 0.717 0.801 0.972 0.722 CB 1.603 37 residues pruned to eliminate duplicates Z: 16 17.460 1.801 0.756 0.903 0.933 0.733 CB 1.089 16 residues pruned to eliminate duplicates Z: 24 16.671 1.878 0.647 0.603 0.870 0.609 CB 1.172 24 residues pruned to eliminate duplicates Z: 51 34.531 1.933 0.715 0.726 0.940 0.640 CB 1.278 51 residues pruned to eliminate duplicates Z: 37 43.655 2.051 0.778 0.826 0.972 0.722 CB 1.548 37 residues pruned to eliminate duplicates Z: 22 35.074 2.083 0.575 0.835 1.000 0.810 O 1.747 22 residues pruned to eliminate duplicates Z: 94 41.271 1.914 0.622 0.645 0.935 0.634 CB 1.286 94 residues pruned to eliminate duplicates Z: 24 30.199 1.980 0.659 0.816 0.957 0.696 CB 1.522 24 residues pruned to eliminate duplicates Z: 37 43.693 2.036 0.818 0.838 0.972 0.833 CB 1.512 37 residues pruned to eliminate duplicates Z: 36 46.856 2.066 0.836 0.843 0.971 0.771 CB 1.601 36 residues pruned to eliminate duplicates Z: 37 48.982 2.040 1.061 0.849 0.972 0.722 CB 1.480 37 residues pruned to eliminate duplicates Z: 36 47.619 2.060 0.896 0.810 0.971 0.800 CB 1.619 36 residues pruned to eliminate duplicates Z: 39 43.395 2.018 0.929 0.798 0.921 0.816 CB 1.512 39 residues pruned to eliminate duplicates Z: 39 45.312 1.983 0.960 0.805 0.974 0.684 CB 1.489 39 residues pruned to eliminate duplicates Z: 37 48.614 2.056 0.912 0.845 0.972 0.778 CB 1.577 37 residues pruned to eliminate duplicates Z: 47 38.128 1.951 0.879 0.733 0.913 0.630 CB 1.363 47 residues pruned to eliminate duplicates Z: 37 47.062 2.053 0.995 0.807 0.972 0.778 CB 1.507 37 residues pruned to eliminate duplicates Z: 38 42.092 2.008 1.049 0.761 0.973 0.784 CB 1.370 38 residues pruned to eliminate duplicates Z: 35 44.067 2.052 1.007 0.832 0.882 0.735 CB 1.561 35 residues pruned to eliminate duplicates Z: 36 43.882 2.030 0.995 0.763 0.971 0.743 CB 1.492 36 residues pruned to eliminate duplicates Z: 35 44.836 2.068 0.976 0.799 0.912 0.706 CB 1.589 35 residues pruned to eliminate duplicates Z: 36 48.822 2.085 0.940 0.844 0.971 0.829 CB 1.563 36 residues pruned to eliminate duplicates Z: 37 44.367 2.045 0.925 0.817 0.944 0.722 CB 1.509 37 residues pruned to eliminate duplicates Z: 36 46.942 2.071 0.931 0.845 0.943 0.714 CB 1.565 36 residues pruned to eliminate duplicates Z: 37 46.645 2.048 0.930 0.813 0.944 0.722 CB 1.586 37 residues pruned to eliminate duplicates Z: 6 3.711 1.270 0.626 0.771 1.000 0.400 CB 0.633 6 residues pruned to eliminate duplicates Z: 12 14.430 1.997 0.379 0.714 0.909 0.545 CB 1.432 28 residues pruned to eliminate duplicates Z: 7 6.269 1.553 0.411 0.491 1.000 0.667 CB 1.178 5 residues pruned to eliminate duplicates Z: 15 17.293 2.003 0.633 0.758 0.857 0.643 CB 1.309 15 residues pruned to eliminate duplicates Z: 19 22.459 2.016 0.538 0.688 0.944 0.611 CB 1.523 19 residues pruned to eliminate duplicates Z: 18 27.496 2.090 0.754 0.749 0.941 0.765 CB 1.548 18 residues pruned to eliminate duplicates Z: 19 18.508 1.995 0.541 0.710 0.833 0.611 CB 1.408 19 residues pruned to eliminate duplicates Z: 19 18.845 1.996 0.491 0.723 0.889 0.722 CB 1.374 19 residues pruned to eliminate duplicates Z: 19 21.503 2.074 0.491 0.717 0.889 0.778 CB 1.515 19 residues pruned to eliminate duplicates Z: 20 22.041 1.960 0.620 0.723 0.895 0.632 CB 1.455 20 residues pruned to eliminate duplicates Z: 18 24.317 2.040 0.577 0.758 1.000 0.765 CB 1.458 18 residues pruned to eliminate duplicates Z: 19 23.508 2.009 0.531 0.736 0.944 0.722 CB 1.543 19 residues pruned to eliminate duplicates Z: 18 25.801 2.096 0.697 0.718 0.882 0.647 CB 1.637 18 residues pruned to eliminate duplicates Z: 19 25.700 1.996 0.677 0.733 0.889 0.556 CB 1.651 19 residues pruned to eliminate duplicates Z: 21 21.374 1.979 0.478 0.714 0.900 0.650 CB 1.496 20 residues pruned to eliminate duplicates Z: 14 27.397 2.175 0.631 0.864 0.923 0.769 CB 1.701 14 residues pruned to eliminate duplicates Z: 21 24.423 1.943 0.530 0.760 0.950 0.800 CB 1.535 22 residues pruned to eliminate duplicates Z: 14 14.961 1.774 0.301 0.810 1.000 0.615 CB 1.372 14 residues pruned to eliminate duplicates Z: 11 13.581 1.727 0.295 0.877 1.000 0.400 CB 1.394 11 residues pruned to eliminate duplicates Z: 24 13.805 1.814 0.367 0.648 0.870 0.696 CB 1.162 13 residues pruned to eliminate duplicates Z: 11 10.103 1.594 0.408 0.769 0.900 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 17 13.282 1.709 0.442 0.627 0.875 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 16 13.926 1.744 0.406 0.655 0.933 0.600 N 1.360 16 residues pruned to eliminate duplicates Z: 29 17.281 1.781 0.536 0.631 0.929 0.500 CB 1.137 26 residues pruned to eliminate duplicates Z: 11 15.811 1.747 0.551 0.861 1.000 0.900 CB 1.356 11 residues pruned to eliminate duplicates Z: 32 15.638 1.808 0.467 0.513 0.871 0.677 CB 1.200 32 residues pruned to eliminate duplicates Z: 17 10.975 1.749 0.485 0.567 0.875 0.625 CB 1.132 17 residues pruned to eliminate duplicates Z: 30 19.133 1.802 0.477 0.629 0.931 0.552 CB 1.270 30 residues pruned to eliminate duplicates Z: 38 18.831 1.785 0.459 0.671 0.946 0.649 CB 1.073 38 residues pruned to eliminate duplicates Z: 34 21.775 1.779 0.665 0.647 0.909 0.515 CB 1.228 34 residues pruned to eliminate duplicates Z: 28 23.835 1.838 0.588 0.703 1.000 0.741 CB 1.307 28 residues pruned to eliminate duplicates Z: 35 20.272 1.772 0.650 0.613 0.941 0.588 CB 1.135 35 residues pruned to eliminate duplicates Z: 52 19.365 1.820 0.403 0.515 0.882 0.647 CB 1.185 52 residues pruned to eliminate duplicates Z: 61 25.302 1.828 0.496 0.558 0.917 0.550 CB 1.232 61 residues pruned to eliminate duplicates Z: 29 19.496 1.796 0.655 0.626 0.893 0.536 CB 1.233 29 residues pruned to eliminate duplicates Z: 42 21.921 1.889 0.453 0.620 0.854 0.561 CB 1.304 42 residues pruned to eliminate duplicates Z: 29 17.116 1.819 0.458 0.614 0.857 0.429 CB 1.276 29 residues pruned to eliminate duplicates Z: 32 22.269 1.844 0.621 0.653 0.935 0.645 CB 1.240 32 residues pruned to eliminate duplicates Z: 32 17.263 1.777 0.668 0.654 0.806 0.419 CB 1.124 32 residues pruned to eliminate duplicates Z: 33 19.324 1.756 0.760 0.655 0.875 0.438 CB 1.094 33 residues pruned to eliminate duplicates Z: 32 19.149 1.745 0.583 0.606 0.903 0.419 CB 1.246 32 residues pruned to eliminate duplicates Z: 37 22.453 1.843 0.690 0.593 0.889 0.583 CB 1.236 37 residues pruned to eliminate duplicates Z: 38 19.173 1.819 0.644 0.632 0.865 0.432 CB 1.077 38 residues pruned to eliminate duplicates Z: 34 21.008 1.855 0.653 0.570 0.939 0.576 CB 1.186 34 residues pruned to eliminate duplicates Z: 21 8.978 1.785 0.237 0.355 0.900 0.400 CB 1.182 21 residues pruned to eliminate duplicates Z: 40 19.779 1.829 0.520 0.562 0.897 0.513 CB 1.195 40 residues pruned to eliminate duplicates Z: 24 8.824 1.773 0.470 0.377 0.826 0.522 CB 0.975 24 residues pruned to eliminate duplicates Z: 10 7.475 1.852 0.525 0.457 0.778 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 58 23.316 1.824 0.569 0.534 0.895 0.561 CB 1.166 62 residues pruned to eliminate duplicates Z: 6 5.657 1.490 1.096 0.304 1.000 0.600 CB 1.008 Z: 6 2.745 1.545 0.443 0.121 0.800 0.400 CA 1.108 6 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 14 B: 12 C: 73 D: 20 E: 104 CC for partial structure against native data = 44.81 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.726, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.737, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 949 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 44 37.594 1.942 0.773 0.920 0.907 0.767 CB 1.293 B: 21 33.691 2.005 0.824 0.838 0.950 0.500 CB 1.620 C: 37 43.520 1.992 1.003 0.897 0.944 0.722 CB 1.378 44 residues pruned to eliminate duplicates D: 23 42.707 2.170 0.878 0.924 0.955 0.909 CB 1.644 23 residues pruned to eliminate duplicates E: 15 24.014 2.044 0.612 0.909 0.929 0.786 CB 1.489 F: 14 27.277 2.124 0.666 0.910 1.000 1.000 CB 1.516 15 residues pruned to eliminate duplicates G: 23 41.235 2.026 1.016 0.902 0.955 0.773 CB 1.608 21 residues pruned to eliminate duplicates H: 37 41.316 2.007 0.831 0.892 0.972 0.778 CB 1.385 37 residues pruned to eliminate duplicates I: 14 28.228 2.083 0.690 0.825 1.000 0.769 CB 1.679 J: 23 38.580 2.010 0.826 0.895 0.909 0.864 CB 1.767 K: 15 27.509 2.066 0.665 0.876 1.000 0.643 CB 1.553 15 residues pruned to eliminate duplicates L: 25 44.935 2.064 1.103 0.940 1.000 0.542 CB 1.467 23 residues pruned to eliminate duplicates M: 14 28.005 2.057 0.694 0.896 0.923 0.769 CB 1.730 14 residues pruned to eliminate duplicates N: 15 25.999 2.018 0.687 0.829 0.929 0.786 CB 1.653 15 residues pruned to eliminate duplicates O: 26 32.110 2.077 0.875 0.796 0.960 0.800 CB 1.326 26 residues pruned to eliminate duplicates P: 24 37.099 1.942 1.037 0.875 0.957 0.783 CB 1.487 23 residues pruned to eliminate duplicates Q: 39 44.621 2.006 0.894 0.856 0.868 0.632 CB 1.618 42 residues pruned to eliminate duplicates R: 27 36.426 2.042 0.905 0.774 1.000 0.731 CB 1.442 27 residues pruned to eliminate duplicates S: 21 45.964 2.104 1.078 0.926 0.950 0.800 CB 1.735 22 residues pruned to eliminate duplicates T: 22 42.983 2.089 0.898 0.924 0.952 0.857 CB 1.743 22 residues pruned to eliminate duplicates U: 26 36.548 2.070 0.928 0.848 0.920 0.760 CB 1.477 26 residues pruned to eliminate duplicates V: 45 46.095 1.993 0.720 0.878 0.955 0.727 CB 1.541 45 residues pruned to eliminate duplicates W: 12 15.706 1.862 0.359 0.882 1.000 0.909 CB 1.355 X: 21 36.511 2.056 0.608 0.913 1.000 0.850 CA 1.748 21 residues pruned to eliminate duplicates Y: 23 45.795 2.138 0.989 0.946 1.000 0.955 CB 1.588 23 residues pruned to eliminate duplicates Z: 23 36.179 2.047 0.772 0.886 0.909 0.864 CB 1.687 23 residues pruned to eliminate duplicates Z: 21 43.784 2.121 0.927 0.910 0.950 0.850 CB 1.787 21 residues pruned to eliminate duplicates Z: 23 36.542 1.996 0.784 0.885 0.955 0.955 CB 1.655 23 residues pruned to eliminate duplicates Z: 27 32.516 1.887 1.081 0.821 0.923 0.654 CB 1.331 27 residues pruned to eliminate duplicates Z: 33 40.105 2.030 0.751 0.893 0.969 0.844 CB 1.479 36 residues pruned to eliminate duplicates Z: 28 34.707 1.916 0.990 0.782 0.926 0.667 CB 1.476 28 residues pruned to eliminate duplicates Z: 13 24.737 2.122 0.680 0.879 0.917 0.833 CB 1.585 13 residues pruned to eliminate duplicates Z: 25 30.583 1.916 0.759 0.873 0.917 0.833 CB 1.472 25 residues pruned to eliminate duplicates Z: 14 25.431 2.159 0.718 0.920 1.000 0.846 CB 1.340 14 residues pruned to eliminate duplicates Z: 11 12.776 1.884 0.063 0.911 1.000 0.800 CA 1.429 11 residues pruned to eliminate duplicates Z: 24 33.265 2.058 0.581 0.911 1.000 0.957 CB 1.510 24 residues pruned to eliminate duplicates Z: 25 37.374 1.970 1.063 0.898 0.958 0.333 CB 1.401 25 residues pruned to eliminate duplicates Z: 13 18.252 1.859 0.766 0.894 1.000 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 10 12.255 2.017 -0.055 0.925 1.000 1.000 CB 1.504 10 residues pruned to eliminate duplicates Z: 13 13.572 1.839 0.337 0.886 0.917 0.833 CB 1.254 13 residues pruned to eliminate duplicates Z: 20 44.399 2.162 1.110 0.912 0.947 0.895 CB 1.668 20 residues pruned to eliminate duplicates Z: 32 39.662 2.016 0.622 0.824 0.968 0.871 CB 1.700 32 residues pruned to eliminate duplicates Z: 25 34.534 1.934 0.967 0.822 0.917 0.708 CB 1.529 25 residues pruned to eliminate duplicates Z: 15 17.724 1.998 0.306 0.780 0.929 0.571 CB 1.527 15 residues pruned to eliminate duplicates Z: 25 38.782 2.050 0.821 0.915 0.958 0.833 CB 1.564 25 residues pruned to eliminate duplicates Z: 13 11.774 1.787 0.411 0.805 0.917 0.750 CB 1.126 13 residues pruned to eliminate duplicates Z: 25 25.258 1.905 0.455 0.797 0.917 0.750 O 1.564 25 residues pruned to eliminate duplicates Z: 19 29.061 1.882 1.032 0.895 0.944 0.722 CB 1.359 19 residues pruned to eliminate duplicates Z: 27 36.405 1.944 0.860 0.923 0.962 0.654 CB 1.443 27 residues pruned to eliminate duplicates Z: 7 6.550 1.629 0.532 0.453 0.833 0.667 CA 1.349 Z: 26 34.594 1.987 0.891 0.912 0.880 0.680 CB 1.482 26 residues pruned to eliminate duplicates Z: 24 38.782 2.059 1.183 0.834 0.957 0.522 CB 1.410 24 residues pruned to eliminate duplicates Z: 17 17.420 1.887 0.571 0.891 0.875 0.562 CB 1.206 17 residues pruned to eliminate duplicates Z: 24 41.597 2.114 1.133 0.889 0.957 0.696 CB 1.448 24 residues pruned to eliminate duplicates Z: 14 23.936 1.853 0.617 0.931 1.000 1.000 CB 1.549 Z: 20 29.586 1.929 0.939 0.929 0.895 0.737 CB 1.419 20 residues pruned to eliminate duplicates Z: 9 12.213 1.803 0.767 0.869 0.875 0.625 CB 1.132 9 residues pruned to eliminate duplicates Z: 12 14.353 1.923 0.287 0.865 1.000 0.818 CB 1.282 12 residues pruned to eliminate duplicates Z: 28 30.050 1.944 0.936 0.894 0.852 0.593 CB 1.294 27 residues pruned to eliminate duplicates Z: 17 13.424 1.808 0.190 0.877 1.000 0.750 CB 1.132 17 residues pruned to eliminate duplicates Z: 51 19.273 1.761 0.480 0.498 0.880 0.500 CB 1.191 14 residues pruned to eliminate duplicates Z: 12 11.165 1.838 0.489 0.729 0.909 0.636 CB 1.101 12 residues pruned to eliminate duplicates Z: 24 36.316 2.063 0.969 0.924 0.913 0.652 CB 1.434 24 residues pruned to eliminate duplicates Z: 14 28.369 2.086 0.783 0.887 1.000 0.769 CB 1.525 14 residues pruned to eliminate duplicates Z: 24 39.287 2.018 1.080 0.869 0.957 0.696 CB 1.491 24 residues pruned to eliminate duplicates Z: 11 12.782 1.809 0.255 0.842 1.000 0.800 CB 1.326 11 residues pruned to eliminate duplicates Z: 15 20.364 1.968 0.550 0.859 1.000 0.643 CB 1.313 15 residues pruned to eliminate duplicates Z: 24 35.474 1.982 0.983 0.860 0.913 0.783 CB 1.516 24 residues pruned to eliminate duplicates Z: 14 25.839 1.856 1.024 0.932 1.000 0.462 CB 1.332 34 residues pruned to eliminate duplicates Z: 8 7.721 1.863 0.582 0.331 1.000 0.429 CB 1.191 Z: 14 23.613 2.012 0.692 0.850 0.923 0.308 CB 1.544 14 residues pruned to eliminate duplicates Z: 7 7.496 1.783 0.874 0.608 1.000 0.667 CB 0.827 Z: 16 18.344 1.681 0.682 0.882 0.933 0.800 CB 1.299 Z: 15 25.941 2.064 0.781 0.834 0.929 0.643 CB 1.522 15 residues pruned to eliminate duplicates Z: 13 14.688 1.824 0.379 0.871 0.917 0.917 CB 1.341 13 residues pruned to eliminate duplicates Z: 16 16.412 1.702 0.396 0.854 1.000 0.733 CB 1.317 16 residues pruned to eliminate duplicates Z: 18 32.619 2.126 1.072 0.877 0.941 0.824 CB 1.385 18 residues pruned to eliminate duplicates Z: 26 35.303 1.935 0.747 0.902 1.000 0.720 CB 1.490 26 residues pruned to eliminate duplicates Z: 38 56.420 2.199 0.900 0.871 0.946 0.838 CB 1.713 71 residues pruned to eliminate duplicates Z: 12 15.134 1.630 0.630 0.815 1.000 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 14 23.726 1.861 0.696 0.892 1.000 0.462 CB 1.498 14 residues pruned to eliminate duplicates Z: 12 13.996 1.563 0.564 0.823 1.000 0.818 O 1.305 15 residues pruned to eliminate duplicates Z: 22 41.906 2.061 1.025 0.923 0.952 0.810 CB 1.617 Z: 25 40.143 2.016 0.890 0.925 0.958 0.708 CB 1.574 25 residues pruned to eliminate duplicates Z: 19 25.457 1.922 0.640 0.937 1.000 0.833 CB 1.325 19 residues pruned to eliminate duplicates Z: 14 19.644 1.821 1.118 0.893 0.923 0.923 CB 1.099 14 residues pruned to eliminate duplicates Z: 7 5.648 1.752 0.273 0.577 0.833 0.667 CB 1.152 Z: 26 40.194 2.014 0.917 0.863 0.960 0.720 CB 1.592 48 residues pruned to eliminate duplicates Z: 14 18.140 1.868 0.588 0.830 1.000 0.692 CB 1.275 15 residues pruned to eliminate duplicates Z: 16 13.837 1.710 0.302 0.804 0.933 0.733 CB 1.318 16 residues pruned to eliminate duplicates Z: 14 26.614 1.849 0.883 0.903 1.000 0.462 CB 1.511 14 residues pruned to eliminate duplicates Z: 14 15.492 1.806 0.782 0.826 0.846 0.615 CB 1.190 Z: 15 23.939 2.072 0.815 0.903 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 11 15.023 1.865 0.409 0.859 0.900 0.700 CB 1.478 11 residues pruned to eliminate duplicates Z: 11 8.093 1.806 0.196 0.858 1.000 0.900 CB 0.873 11 residues pruned to eliminate duplicates Z: 14 18.328 1.823 0.389 0.903 1.000 0.846 CB 1.431 14 residues pruned to eliminate duplicates Z: 11 14.258 1.942 0.570 0.874 1.000 1.000 CB 1.076 11 residues pruned to eliminate duplicates Z: 32 31.559 2.047 0.604 0.850 0.871 0.806 CB 1.467 46 residues pruned to eliminate duplicates Z: 13 18.182 1.879 0.560 0.879 0.917 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 7 5.003 1.733 0.479 0.699 0.833 0.500 CB 0.797 7 residues pruned to eliminate duplicates Z: 14 23.550 2.148 0.415 0.928 1.000 0.846 CB 1.505 13 residues pruned to eliminate duplicates Z: 16 32.141 1.924 0.994 0.867 1.000 0.933 CB 1.582 Z: 17 13.234 1.686 0.609 0.723 0.812 0.312 CB 1.228 Z: 16 25.640 1.883 0.517 0.890 1.000 0.733 CA 1.667 15 residues pruned to eliminate duplicates Z: 13 12.515 1.778 0.444 0.778 0.917 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 14 22.187 1.861 0.680 0.880 0.923 0.692 CB 1.544 14 residues pruned to eliminate duplicates Z: 21 51.287 2.084 1.183 0.947 1.000 0.700 CB 1.742 15 residues pruned to eliminate duplicates Z: 23 28.395 2.005 0.808 0.816 0.864 0.636 CB 1.469 23 residues pruned to eliminate duplicates Z: 15 17.003 1.841 0.481 0.637 1.000 0.714 CA 1.466 23 residues pruned to eliminate duplicates Z: 12 11.865 1.912 0.340 0.600 1.000 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 17 17.559 1.702 0.763 0.849 0.875 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 19 15.851 1.804 0.665 0.557 0.833 0.611 CB 1.412 18 residues pruned to eliminate duplicates Z: 27 27.673 1.873 0.630 0.825 0.923 0.731 CB 1.454 27 residues pruned to eliminate duplicates Z: 15 11.820 1.711 0.361 0.849 0.786 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 9 7.085 1.543 0.391 0.734 0.875 0.750 O 1.081 9 residues pruned to eliminate duplicates Z: 6 3.848 1.561 0.785 0.292 0.600 0.600 C 1.300 Z: 16 19.019 1.891 0.411 0.884 0.933 0.800 CB 1.425 16 residues pruned to eliminate duplicates Z: 16 16.627 1.595 0.793 0.870 0.867 0.533 CB 1.265 16 residues pruned to eliminate duplicates Z: 16 14.189 1.756 0.478 0.912 0.867 0.733 CB 1.154 16 residues pruned to eliminate duplicates Z: 6 9.011 1.666 0.711 0.642 1.000 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 8 5.587 1.774 0.219 0.576 0.714 0.429 N 1.270 Z: 19 15.261 1.675 0.597 0.900 1.000 0.667 CB 0.961 16 residues pruned to eliminate duplicates Z: 13 16.716 1.888 0.272 0.865 1.000 0.917 CB 1.473 13 residues pruned to eliminate duplicates Z: 11 16.777 1.968 0.477 0.903 1.000 0.900 CB 1.301 12 residues pruned to eliminate duplicates Z: 16 15.306 1.637 0.772 0.783 1.000 0.467 CB 1.062 15 residues pruned to eliminate duplicates Z: 10 9.763 1.681 0.575 0.835 0.889 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 10 5.528 1.597 0.385 0.371 0.778 0.556 N 1.230 Z: 20 32.335 1.934 0.944 0.918 1.000 0.526 CB 1.391 20 residues pruned to eliminate duplicates 6 1.928 1.945 0.456 0.692 0.800 0.600 CB 0.319 ? Z: 33 50.127 2.051 1.085 0.901 1.000 0.688 CB 1.479 34 residues pruned to eliminate duplicates Z: 13 16.106 1.818 0.574 0.868 0.917 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 15 10.057 1.680 0.438 0.776 0.929 0.429 CB 0.939 15 residues pruned to eliminate duplicates Z: 14 14.328 1.772 0.683 0.787 0.846 0.538 CB 1.223 14 residues pruned to eliminate duplicates Z: 13 17.847 1.885 0.454 0.896 0.917 0.750 CB 1.469 13 residues pruned to eliminate duplicates Z: 15 26.286 1.982 0.784 0.892 0.929 0.857 CB 1.536 15 residues pruned to eliminate duplicates Z: 13 19.902 1.870 0.652 0.853 0.917 0.833 O 1.500 13 residues pruned to eliminate duplicates Z: 11 11.689 1.949 0.459 0.813 0.800 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 34 16.910 1.825 0.456 0.522 0.879 0.606 CB 1.233 36 residues pruned to eliminate duplicates Z: 13 22.055 1.888 0.621 0.914 1.000 1.000 CB 1.471 13 residues pruned to eliminate duplicates Z: 15 16.926 1.716 0.757 0.860 0.929 0.857 CB 1.188 15 residues pruned to eliminate duplicates Z: 32 37.146 2.000 0.967 0.816 0.903 0.645 CB 1.427 33 residues pruned to eliminate duplicates Z: 11 12.714 1.896 0.804 0.883 0.900 0.800 CB 0.944 11 residues pruned to eliminate duplicates Z: 22 37.799 2.074 0.744 0.915 0.905 0.810 CA 1.781 22 residues pruned to eliminate duplicates Z: 11 17.609 1.946 0.625 0.894 1.000 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 11 11.623 1.625 0.655 0.852 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 8 6.808 1.648 0.622 0.642 0.857 0.714 N 0.984 Z: 58 36.135 1.951 0.734 0.710 0.877 0.579 CB 1.333 54 residues pruned to eliminate duplicates Z: 38 19.119 1.792 0.519 0.643 0.919 0.568 CB 1.100 38 residues pruned to eliminate duplicates Z: 14 24.298 1.842 1.016 0.905 1.000 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 12 13.390 1.680 0.462 0.827 1.000 0.727 CB 1.238 Z: 22 34.844 2.037 0.708 0.911 1.000 1.000 CA 1.549 22 residues pruned to eliminate duplicates Z: 8 2.702 1.429 0.478 0.258 0.714 0.286 CB 0.892 Z: 7 2.054 1.470 0.305 0.486 0.833 0.500 CB 0.532 Z: 11 12.050 1.728 0.402 0.701 1.000 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 8.063 1.887 0.244 0.738 1.000 1.000 CB 1.049 7 residues pruned to eliminate duplicates Z: 8 4.852 1.493 0.490 0.383 0.857 0.429 CB 1.089 5 residues pruned to eliminate duplicates Z: 14 18.642 1.892 0.786 0.775 0.846 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 14 20.309 1.828 0.864 0.805 0.923 0.692 N 1.372 15 residues pruned to eliminate duplicates Z: 15 24.787 1.945 1.039 0.856 0.929 0.857 CB 1.327 15 residues pruned to eliminate duplicates Z: 13 19.020 1.843 0.705 0.830 0.917 0.833 CB 1.433 13 residues pruned to eliminate duplicates Z: 23 37.629 2.003 1.044 0.891 0.955 0.682 CB 1.475 23 residues pruned to eliminate duplicates Z: 24 41.918 2.095 1.122 0.897 0.957 0.826 CB 1.470 24 residues pruned to eliminate duplicates Z: 13 13.556 1.857 0.249 0.844 1.000 0.917 CB 1.255 13 residues pruned to eliminate duplicates Z: 12 16.571 1.736 0.613 0.896 1.000 0.636 CB 1.279 13 residues pruned to eliminate duplicates Z: 8 9.937 1.867 0.876 0.489 0.714 0.714 CB 1.519 8 residues pruned to eliminate duplicates Z: 8 16.413 1.766 1.034 0.822 1.000 0.571 CB 1.306 Z: 34 41.924 2.042 0.768 0.847 1.000 0.818 CB 1.500 36 residues pruned to eliminate duplicates Z: 34 28.661 1.940 0.836 0.884 0.939 0.606 CB 1.077 34 residues pruned to eliminate duplicates Z: 59 21.367 1.777 0.517 0.537 0.862 0.466 CB 1.164 51 residues pruned to eliminate duplicates Z: 14 22.858 1.846 0.588 0.925 1.000 0.846 CB 1.518 14 residues pruned to eliminate duplicates Z: 52 45.415 2.006 1.001 0.703 0.902 0.569 CB 1.460 52 residues pruned to eliminate duplicates Z: 10 12.138 1.714 0.745 0.913 0.889 0.889 CB 1.077 10 residues pruned to eliminate duplicates Z: 13 7.047 1.548 0.393 0.839 0.917 0.583 CB 0.769 Z: 31 29.139 1.986 0.847 0.664 0.867 0.800 CB 1.438 39 residues pruned to eliminate duplicates Z: 13 12.481 1.763 0.385 0.843 0.917 0.667 CB 1.198 13 residues pruned to eliminate duplicates Z: 16 17.019 1.595 0.797 0.804 0.867 0.867 O 1.356 16 residues pruned to eliminate duplicates Z: 15 16.588 1.847 0.803 0.723 0.929 0.571 CB 1.172 15 residues pruned to eliminate duplicates Z: 15 6.071 1.721 0.219 0.533 0.786 0.571 CB 0.953 Z: 7 2.984 1.519 0.176 0.277 0.667 0.500 O 1.317 Z: 14 23.606 2.036 0.810 0.933 0.923 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 16 14.552 1.775 0.759 0.872 0.867 0.733 CB 1.012 16 residues pruned to eliminate duplicates Z: 6 3.971 1.394 0.837 0.609 0.600 0.000 O 1.042 6 residues pruned to eliminate duplicates Z: 11 9.622 1.586 0.622 0.766 0.800 0.400 N 1.168 11 residues pruned to eliminate duplicates Z: 6 4.121 1.527 0.260 0.591 0.800 0.800 CB 1.097 Z: 11 2.884 1.302 0.258 0.336 0.800 0.500 CB 0.833 Z: 6 3.675 1.651 0.410 0.447 0.800 0.400 CB 0.931 Z: 7 4.312 1.598 0.166 0.454 0.833 0.333 N 1.187 11 residues pruned to eliminate duplicates Z: 16 16.469 1.877 0.335 0.915 1.000 1.000 CB 1.199 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 24.609 2.038 0.745 0.844 0.929 0.786 CB 1.482 15 residues pruned to eliminate duplicates Z: 16 22.744 1.984 0.679 0.777 0.933 0.800 CB 1.479 15 residues pruned to eliminate duplicates Z: 15 28.289 2.077 0.789 0.898 0.929 0.714 CB 1.568 15 residues pruned to eliminate duplicates Z: 14 26.372 2.135 0.763 0.865 0.923 0.538 CB 1.542 14 residues pruned to eliminate duplicates Z: 15 24.786 2.017 0.703 0.918 1.000 0.643 CB 1.360 15 residues pruned to eliminate duplicates Z: 11 21.543 1.983 1.184 0.794 0.900 0.500 CB 1.351 11 residues pruned to eliminate duplicates Z: 16 21.011 1.987 0.832 0.705 0.933 0.533 CB 1.325 16 residues pruned to eliminate duplicates Z: 15 28.107 2.029 1.018 0.850 1.000 0.500 CB 1.358 16 residues pruned to eliminate duplicates Z: 13 26.287 2.131 0.829 0.899 0.917 0.750 CB 1.519 13 residues pruned to eliminate duplicates Z: 15 21.091 2.064 0.933 0.766 0.857 0.429 CB 1.302 15 residues pruned to eliminate duplicates Z: 14 27.206 2.142 0.871 0.861 1.000 0.769 CB 1.383 14 residues pruned to eliminate duplicates Z: 14 31.376 2.151 1.009 0.920 1.000 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 11 12.850 1.723 0.505 0.810 0.900 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 12.748 1.820 0.471 0.765 0.889 0.778 CB 1.411 10 residues pruned to eliminate duplicates Z: 29 23.747 1.924 0.785 0.621 0.929 0.571 CB 1.256 25 residues pruned to eliminate duplicates Z: 9 16.775 1.828 0.755 0.873 1.000 0.625 CB 1.347 11 residues pruned to eliminate duplicates Z: 10 15.516 1.765 0.627 0.889 1.000 0.556 CB 1.297 9 residues pruned to eliminate duplicates Z: 10 12.992 1.743 0.558 0.822 1.000 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 12 14.103 1.810 0.733 0.660 1.000 0.364 CB 1.168 12 residues pruned to eliminate duplicates Z: 33 24.823 1.934 0.582 0.697 0.906 0.688 CB 1.322 33 residues pruned to eliminate duplicates Z: 14 13.044 1.717 0.597 0.710 1.000 0.538 CB 1.091 14 residues pruned to eliminate duplicates Z: 16 15.809 1.799 0.495 0.745 1.000 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 17 18.069 1.912 0.729 0.686 0.875 0.688 CB 1.316 17 residues pruned to eliminate duplicates Z: 19 18.647 1.908 0.467 0.689 0.944 0.667 CB 1.399 19 residues pruned to eliminate duplicates Z: 22 15.382 1.884 0.315 0.565 0.952 0.571 CB 1.336 22 residues pruned to eliminate duplicates Z: 20 19.849 1.928 0.522 0.621 1.000 0.737 CB 1.385 20 residues pruned to eliminate duplicates Z: 22 16.868 1.845 0.423 0.636 0.952 0.619 CB 1.296 22 residues pruned to eliminate duplicates Z: 11 16.071 1.797 0.842 0.765 1.000 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 15 19.815 1.748 0.782 0.836 1.000 0.571 CB 1.272 14 residues pruned to eliminate duplicates Z: 13 17.655 1.851 0.690 0.851 0.917 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 21 20.413 1.853 0.694 0.611 0.950 0.450 CB 1.378 21 residues pruned to eliminate duplicates Z: 30 23.034 1.951 0.693 0.548 0.897 0.483 CB 1.378 30 residues pruned to eliminate duplicates Z: 27 18.006 1.909 0.687 0.412 0.846 0.538 N 1.421 27 residues pruned to eliminate duplicates Z: 22 20.934 1.847 0.844 0.581 1.000 0.571 CB 1.241 22 residues pruned to eliminate duplicates Z: 20 17.606 1.859 0.865 0.579 0.789 0.368 CB 1.369 20 residues pruned to eliminate duplicates Z: 14 12.463 1.904 0.618 0.446 0.846 0.462 CB 1.401 14 residues pruned to eliminate duplicates Z: 30 27.570 1.897 0.718 0.627 0.966 0.690 CB 1.443 30 residues pruned to eliminate duplicates Z: 31 24.070 1.893 0.830 0.570 0.900 0.700 CB 1.317 30 residues pruned to eliminate duplicates Z: 6 3.478 1.651 0.647 0.282 0.800 0.600 CA 0.915 Z: 30 29.997 1.977 0.489 0.836 0.931 0.897 CB 1.521 36 residues pruned to eliminate duplicates Z: 17 18.590 2.004 0.658 0.625 0.812 0.688 CB 1.530 17 residues pruned to eliminate duplicates Z: 18 17.194 1.915 0.447 0.647 0.882 0.765 CB 1.488 18 residues pruned to eliminate duplicates Z: 17 16.996 1.981 0.597 0.597 0.812 0.688 CB 1.506 17 residues pruned to eliminate duplicates Z: 19 21.034 1.954 0.721 0.605 0.944 0.778 CB 1.412 19 residues pruned to eliminate duplicates Z: 18 18.316 1.801 0.678 0.760 0.941 0.529 CB 1.240 18 residues pruned to eliminate duplicates Z: 50 44.056 2.051 0.684 0.728 0.959 0.653 CB 1.548 50 residues pruned to eliminate duplicates Z: 29 27.557 1.895 0.696 0.707 1.000 0.607 CB 1.342 29 residues pruned to eliminate duplicates Z: 41 48.398 2.105 0.921 0.774 0.950 0.800 CB 1.563 41 residues pruned to eliminate duplicates Z: 26 35.657 2.029 0.948 0.748 0.960 0.520 CB 1.506 26 residues pruned to eliminate duplicates Z: 69 57.298 2.108 0.843 0.761 0.941 0.618 CB 1.507 69 residues pruned to eliminate duplicates Z: 43 58.377 2.185 0.899 0.862 1.000 0.833 CB 1.595 43 residues pruned to eliminate duplicates Z: 45 57.153 2.164 0.989 0.848 0.932 0.727 CB 1.593 45 residues pruned to eliminate duplicates Z: 42 57.396 2.162 1.066 0.842 0.976 0.732 CB 1.532 42 residues pruned to eliminate duplicates Z: 41 54.015 2.163 0.909 0.863 0.975 0.775 CB 1.557 41 residues pruned to eliminate duplicates Z: 42 50.580 2.149 0.817 0.820 0.951 0.780 CB 1.610 42 residues pruned to eliminate duplicates Z: 53 61.423 2.154 0.957 0.831 0.962 0.808 CB 1.579 53 residues pruned to eliminate duplicates Z: 41 52.328 2.181 0.774 0.866 0.975 0.775 CB 1.606 41 residues pruned to eliminate duplicates Z: 43 51.864 2.104 0.906 0.796 0.976 0.738 CB 1.577 43 residues pruned to eliminate duplicates Z: 53 51.917 2.136 0.882 0.828 0.904 0.769 CB 1.492 53 residues pruned to eliminate duplicates Z: 53 60.362 2.155 0.968 0.836 0.942 0.712 CB 1.568 53 residues pruned to eliminate duplicates Z: 39 56.732 2.201 1.017 0.878 0.974 0.842 CB 1.546 39 residues pruned to eliminate duplicates Z: 40 53.764 2.152 0.878 0.823 0.949 0.769 CB 1.697 40 residues pruned to eliminate duplicates Z: 58 51.181 2.070 0.978 0.773 0.930 0.614 CB 1.399 58 residues pruned to eliminate duplicates Z: 51 55.441 2.131 0.989 0.775 0.940 0.720 CB 1.544 51 residues pruned to eliminate duplicates Z: 54 60.190 2.120 0.987 0.833 0.981 0.717 CB 1.501 54 residues pruned to eliminate duplicates Z: 40 50.359 2.170 0.791 0.841 0.949 0.821 CB 1.631 40 residues pruned to eliminate duplicates Z: 39 58.264 2.208 0.930 0.851 0.974 0.789 CB 1.687 39 residues pruned to eliminate duplicates Z: 44 55.089 2.163 0.900 0.865 0.953 0.744 CB 1.571 44 residues pruned to eliminate duplicates Z: 41 55.359 2.166 1.023 0.837 0.950 0.775 CB 1.572 41 residues pruned to eliminate duplicates Z: 40 61.146 2.197 1.024 0.842 0.974 0.744 CB 1.684 40 residues pruned to eliminate duplicates Z: 43 54.642 2.184 0.904 0.901 0.929 0.762 CB 1.559 43 residues pruned to eliminate duplicates Z: 70 54.233 2.063 0.934 0.746 0.913 0.652 CB 1.439 70 residues pruned to eliminate duplicates Z: 44 52.149 2.156 0.907 0.852 0.953 0.674 CB 1.501 44 residues pruned to eliminate duplicates Z: 59 49.938 2.103 0.894 0.706 0.879 0.690 CB 1.553 59 residues pruned to eliminate duplicates Z: 53 59.684 2.135 0.944 0.838 1.000 0.673 CB 1.491 53 residues pruned to eliminate duplicates Z: 53 56.466 2.118 1.006 0.840 0.923 0.712 CB 1.490 53 residues pruned to eliminate duplicates Z: 52 57.037 2.123 0.933 0.783 0.961 0.647 CB 1.580 52 residues pruned to eliminate duplicates Z: 41 61.920 2.190 1.111 0.897 1.000 0.700 CB 1.515 41 residues pruned to eliminate duplicates Z: 43 62.944 2.176 1.095 0.864 0.976 0.714 CB 1.600 43 residues pruned to eliminate duplicates Z: 53 62.891 2.154 1.105 0.837 0.942 0.750 CB 1.527 53 residues pruned to eliminate duplicates Z: 43 58.634 2.107 1.173 0.820 0.952 0.762 CB 1.572 43 residues pruned to eliminate duplicates Z: 42 53.229 2.106 1.011 0.800 0.951 0.659 CB 1.587 42 residues pruned to eliminate duplicates Z: 36 56.627 2.202 1.129 0.824 0.971 0.657 CB 1.588 36 residues pruned to eliminate duplicates Z: 45 56.811 2.144 1.064 0.869 0.977 0.659 CB 1.447 45 residues pruned to eliminate duplicates Z: 40 63.607 2.185 1.180 0.879 1.000 0.795 CB 1.550 40 residues pruned to eliminate duplicates Z: 62 61.157 2.107 1.086 0.762 0.951 0.590 CB 1.484 62 residues pruned to eliminate duplicates Z: 22 20.020 1.919 0.546 0.649 0.905 0.571 CB 1.416 19 residues pruned to eliminate duplicates Z: 6 5.471 1.570 0.526 0.592 0.800 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 22 20.414 1.967 0.500 0.714 0.905 0.667 CB 1.374 22 residues pruned to eliminate duplicates Z: 8 4.912 1.556 0.380 0.423 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 21 23.334 1.924 0.657 0.689 0.900 0.600 CB 1.530 21 residues pruned to eliminate duplicates Z: 15 9.283 1.808 0.235 0.618 0.857 0.643 CB 1.160 15 residues pruned to eliminate duplicates Z: 23 25.225 1.918 0.788 0.682 0.955 0.591 CB 1.390 23 residues pruned to eliminate duplicates Z: 21 15.066 1.972 0.346 0.582 0.800 0.650 CB 1.466 21 residues pruned to eliminate duplicates Z: 22 23.808 1.940 0.699 0.722 0.952 0.762 CB 1.354 21 residues pruned to eliminate duplicates Z: 15 30.611 2.025 0.997 0.834 1.000 0.786 CB 1.516 15 residues pruned to eliminate duplicates Z: 19 26.843 2.073 0.773 0.722 0.944 0.667 CB 1.491 22 residues pruned to eliminate duplicates Z: 16 24.246 2.005 0.703 0.866 0.867 0.467 CB 1.549 16 residues pruned to eliminate duplicates Z: 19 31.565 2.068 0.840 0.763 1.000 0.722 CB 1.548 19 residues pruned to eliminate duplicates Z: 15 29.204 2.103 0.829 0.840 0.929 0.643 CB 1.630 15 residues pruned to eliminate duplicates Z: 19 22.056 1.995 0.773 0.674 0.833 0.667 CB 1.503 19 residues pruned to eliminate duplicates Z: 25 19.720 1.925 0.674 0.615 0.875 0.708 CB 1.280 25 residues pruned to eliminate duplicates Z: 20 24.957 2.036 0.710 0.681 0.895 0.737 CB 1.556 20 residues pruned to eliminate duplicates Z: 22 26.877 1.934 0.708 0.737 1.000 0.762 CB 1.436 22 residues pruned to eliminate duplicates Z: 10 14.558 2.035 0.334 0.667 1.000 0.889 CB 1.532 10 residues pruned to eliminate duplicates Z: 12 12.849 1.929 0.241 0.716 1.000 0.818 CB 1.330 12 residues pruned to eliminate duplicates Z: 10 15.731 1.967 0.335 0.723 1.000 0.778 CB 1.633 10 residues pruned to eliminate duplicates Z: 8 9.789 1.963 0.166 0.623 1.000 0.429 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 14.587 2.045 0.454 0.730 1.000 0.714 CB 1.507 8 residues pruned to eliminate duplicates Z: 9 6.725 1.838 0.404 0.514 0.875 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 9 7.429 1.817 0.276 0.582 1.000 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 10 7.422 1.840 0.248 0.536 0.889 0.444 CB 1.171 10 residues pruned to eliminate duplicates Z: 21 13.756 1.841 0.252 0.587 0.900 0.600 CB 1.365 21 residues pruned to eliminate duplicates Z: 16 11.851 1.772 0.282 0.664 0.867 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 38 20.400 1.872 0.341 0.696 0.892 0.649 CB 1.252 38 residues pruned to eliminate duplicates Z: 24 14.016 1.840 0.346 0.626 0.870 0.652 CB 1.205 30 residues pruned to eliminate duplicates Z: 12 15.053 1.706 0.631 0.841 1.000 0.636 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 11.506 1.813 0.490 0.705 0.909 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 43 16.993 1.797 0.326 0.557 0.857 0.571 CB 1.214 43 residues pruned to eliminate duplicates Z: 38 19.354 1.820 0.408 0.585 0.865 0.649 CB 1.323 38 residues pruned to eliminate duplicates Z: 15 11.138 1.705 0.485 0.532 0.857 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 30 17.464 1.814 0.358 0.690 0.931 0.655 CB 1.189 30 residues pruned to eliminate duplicates Z: 30 22.832 1.846 0.590 0.692 0.931 0.655 CB 1.302 30 residues pruned to eliminate duplicates Z: 36 24.470 1.866 0.519 0.652 0.971 0.600 CB 1.303 37 residues pruned to eliminate duplicates Z: 11 15.160 1.690 0.579 0.880 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 25 17.098 1.738 0.624 0.537 0.917 0.583 CB 1.300 25 residues pruned to eliminate duplicates Z: 21 18.093 1.826 0.632 0.606 0.850 0.400 CB 1.444 21 residues pruned to eliminate duplicates Z: 29 22.415 1.859 0.560 0.695 0.964 0.571 CB 1.267 29 residues pruned to eliminate duplicates Z: 32 15.840 1.784 0.347 0.567 0.839 0.581 CB 1.323 32 residues pruned to eliminate duplicates Z: 41 23.318 1.855 0.587 0.655 0.875 0.525 CB 1.240 40 residues pruned to eliminate duplicates Z: 13 22.043 1.925 0.637 0.902 1.000 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 29 22.822 1.838 0.593 0.666 0.964 0.714 CB 1.309 29 residues pruned to eliminate duplicates Z: 25 18.501 1.818 0.635 0.639 0.875 0.583 CB 1.275 25 residues pruned to eliminate duplicates Z: 37 18.941 1.717 0.614 0.564 0.889 0.417 CB 1.204 36 residues pruned to eliminate duplicates Z: 14 22.001 1.847 0.784 0.908 1.000 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 36 23.733 1.868 0.609 0.640 0.914 0.514 CB 1.280 36 residues pruned to eliminate duplicates Z: 20 17.375 1.877 0.681 0.577 0.895 0.579 CB 1.312 20 residues pruned to eliminate duplicates Z: 31 20.359 1.807 0.659 0.662 0.867 0.467 CB 1.231 31 residues pruned to eliminate duplicates Z: 45 21.072 1.833 0.496 0.503 0.955 0.591 CB 1.211 45 residues pruned to eliminate duplicates Z: 29 24.562 1.875 0.815 0.683 0.929 0.643 CB 1.242 29 residues pruned to eliminate duplicates Z: 52 22.918 1.894 0.411 0.567 0.902 0.569 CB 1.248 52 residues pruned to eliminate duplicates Z: 50 23.011 1.864 0.601 0.559 0.878 0.469 CB 1.185 50 residues pruned to eliminate duplicates Z: 67 20.427 1.720 0.476 0.482 0.848 0.424 CB 1.189 67 residues pruned to eliminate duplicates Z: 41 20.999 1.839 0.535 0.555 0.925 0.450 CB 1.205 41 residues pruned to eliminate duplicates Z: 25 9.577 1.812 0.365 0.385 0.875 0.542 CB 1.021 25 residues pruned to eliminate duplicates Z: 37 22.683 1.850 0.647 0.531 0.917 0.472 CB 1.313 37 residues pruned to eliminate duplicates Z: 44 23.555 1.848 0.627 0.584 0.907 0.558 CB 1.215 44 residues pruned to eliminate duplicates Z: 66 25.983 1.832 0.506 0.548 0.892 0.508 CB 1.249 66 residues pruned to eliminate duplicates Z: 24 9.644 1.841 0.212 0.414 0.870 0.435 CB 1.133 24 residues pruned to eliminate duplicates Z: 60 26.355 1.894 0.434 0.573 0.949 0.559 CB 1.241 74 residues pruned to eliminate duplicates Z: 6 4.359 1.859 0.002 0.451 1.000 0.400 CA 1.101 Z: 14 9.510 1.542 0.525 0.741 1.000 0.692 CB 0.904 14 residues pruned to eliminate duplicates Z: 52 19.778 1.841 0.443 0.516 0.882 0.510 CB 1.162 58 residues pruned to eliminate duplicates Z: 12 9.067 1.758 0.597 0.770 1.000 0.636 CB 0.767 22 residues pruned to eliminate duplicates Z: 12 8.322 1.705 0.612 0.646 0.909 0.727 CB 0.877 12 residues pruned to eliminate duplicates Z: 16 9.055 1.697 0.565 0.710 1.000 0.733 CB 0.728 16 residues pruned to eliminate duplicates Z: 74 22.056 1.784 0.348 0.553 0.890 0.521 CB 1.145 74 residues pruned to eliminate duplicates Z: 11 6.650 1.508 0.471 0.770 1.000 0.600 CB 0.746 11 residues pruned to eliminate duplicates Z: 29 8.910 1.725 0.412 0.502 0.821 0.500 CB 0.840 29 residues pruned to eliminate duplicates Z: 32 13.454 1.748 0.584 0.538 0.903 0.548 CB 0.931 32 residues pruned to eliminate duplicates Z: 38 11.811 1.712 0.464 0.466 0.838 0.568 CB 0.958 45 residues pruned to eliminate duplicates Z: 15 8.162 1.674 0.572 0.706 0.929 0.714 CB 0.740 15 residues pruned to eliminate duplicates Z: 10 4.815 1.564 0.492 0.649 0.889 0.667 CB 0.673 10 residues pruned to eliminate duplicates Z: 8 5.045 1.591 0.300 0.839 0.857 0.857 CB 0.803 8 residues pruned to eliminate duplicates Z: 8 3.618 1.510 0.122 0.742 0.857 0.857 CB 0.758 8 residues pruned to eliminate duplicates Z: 22 10.923 1.716 0.274 0.435 0.857 0.524 CB 1.361 22 residues pruned to eliminate duplicates Z: 27 23.843 1.900 0.504 0.648 0.923 0.615 CB 1.546 27 residues pruned to eliminate duplicates Z: 46 43.695 1.957 0.742 0.781 0.978 0.756 CB 1.526 133 residues pruned to eliminate duplicates Z: 13 18.478 1.883 0.745 0.871 0.917 0.500 CB 1.291 Z: 15 16.596 1.764 0.877 0.859 0.929 0.643 CB 1.062 14 residues pruned to eliminate duplicates Z: 13 16.241 1.845 0.662 0.914 0.917 0.500 CB 1.180 13 residues pruned to eliminate duplicates Z: 35 35.614 1.965 0.458 0.858 1.000 0.824 CB 1.570 15 residues pruned to eliminate duplicates Z: 16 18.093 1.711 0.830 0.890 0.933 0.267 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 18.798 1.744 0.904 0.881 1.000 0.562 CB 1.024 17 residues pruned to eliminate duplicates Z: 23 18.344 1.939 0.578 0.637 0.818 0.727 CB 1.374 23 residues pruned to eliminate duplicates Z: 36 36.722 2.021 0.557 0.808 0.971 0.771 CB 1.553 35 residues pruned to eliminate duplicates Z: 17 17.540 1.839 0.686 0.788 0.938 0.625 CB 1.171 17 residues pruned to eliminate duplicates Z: 37 36.988 2.011 0.555 0.838 0.917 0.861 CB 1.607 37 residues pruned to eliminate duplicates Z: 35 44.349 2.036 0.701 0.851 0.971 0.882 CB 1.675 37 residues pruned to eliminate duplicates Z: 22 33.417 2.037 0.683 0.840 0.905 0.810 O 1.754 22 residues pruned to eliminate duplicates Z: 31 40.296 2.073 0.754 0.807 0.933 0.867 CB 1.658 32 residues pruned to eliminate duplicates Z: 22 33.639 2.063 0.623 0.916 0.905 0.857 CB 1.711 22 residues pruned to eliminate duplicates Z: 38 43.138 1.986 0.829 0.835 0.973 0.730 CB 1.503 36 residues pruned to eliminate duplicates Z: 24 34.173 1.998 0.802 0.870 0.957 0.826 CB 1.510 24 residues pruned to eliminate duplicates Z: 20 29.154 2.007 0.725 0.706 0.895 0.737 CA 1.791 20 residues pruned to eliminate duplicates Z: 36 41.640 2.027 0.867 0.799 0.943 0.714 CB 1.519 36 residues pruned to eliminate duplicates Z: 100 40.635 1.884 0.627 0.623 0.889 0.586 CB 1.334 36 residues pruned to eliminate duplicates Z: 24 35.709 1.956 1.047 0.882 0.913 0.609 CB 1.474 24 residues pruned to eliminate duplicates Z: 23 38.122 2.013 0.959 0.821 0.909 0.636 CB 1.717 23 residues pruned to eliminate duplicates Z: 38 46.471 1.985 1.008 0.811 0.973 0.865 CB 1.502 37 residues pruned to eliminate duplicates Z: 23 37.635 1.997 0.997 0.877 0.955 0.727 CB 1.530 23 residues pruned to eliminate duplicates Z: 21 20.023 1.800 0.811 0.578 0.950 0.650 CB 1.341 9 residues pruned to eliminate duplicates Z: 22 41.639 2.058 1.078 0.883 0.905 0.810 CB 1.698 22 residues pruned to eliminate duplicates Z: 37 50.974 2.032 1.015 0.861 0.972 0.833 CB 1.568 37 residues pruned to eliminate duplicates Z: 37 43.359 1.988 0.996 0.802 0.944 0.750 CB 1.482 37 residues pruned to eliminate duplicates Z: 35 40.679 2.021 0.933 0.758 0.882 0.794 CB 1.608 35 residues pruned to eliminate duplicates Z: 34 36.979 2.001 0.893 0.757 0.879 0.758 CB 1.539 34 residues pruned to eliminate duplicates Z: 35 44.831 2.026 0.981 0.846 0.941 0.588 CB 1.512 35 residues pruned to eliminate duplicates 219 residues left after pruning, divided into chains as follows: A: 14 B: 30 C: 74 D: 101 CC for partial structure against native data = 44.12 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.541, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.615, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.728, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.749, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.753, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.752, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 967 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 265 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 35.374 2.103 0.760 0.849 0.920 0.800 CB 1.540 B: 26 28.114 1.899 0.933 0.830 0.880 0.240 CB 1.309 C: 17 22.921 1.936 0.696 0.916 0.875 0.750 CB 1.409 D: 36 44.982 2.031 0.913 0.877 0.971 0.771 CB 1.462 26 residues pruned to eliminate duplicates E: 23 38.382 2.112 0.880 0.903 0.955 0.773 CB 1.540 23 residues pruned to eliminate duplicates F: 13 23.766 2.179 0.872 0.871 0.750 0.750 CB 1.636 G: 16 24.070 1.960 0.622 0.915 1.000 0.867 CB 1.382 16 residues pruned to eliminate duplicates H: 15 25.461 1.965 0.769 0.814 0.929 0.714 CB 1.604 13 residues pruned to eliminate duplicates I: 22 39.230 2.038 0.973 0.908 0.952 0.714 CB 1.587 J: 25 34.523 1.998 0.905 0.919 0.917 0.333 CB 1.423 26 residues pruned to eliminate duplicates K: 23 48.644 2.186 1.089 0.918 1.000 0.909 CB 1.601 23 residues pruned to eliminate duplicates L: 12 22.407 2.176 0.617 0.845 0.909 0.636 CB 1.570 12 residues pruned to eliminate duplicates M: 12 19.785 2.058 1.177 0.900 0.818 0.636 CB 1.163 15 residues pruned to eliminate duplicates N: 40 37.231 1.940 0.685 0.851 0.897 0.641 CB 1.504 43 residues pruned to eliminate duplicates O: 23 41.737 2.177 0.920 0.924 1.000 0.818 CB 1.495 23 residues pruned to eliminate duplicates P: 23 50.352 2.168 1.245 0.910 1.000 0.818 CB 1.565 23 residues pruned to eliminate duplicates Q: 17 24.476 1.886 0.736 0.899 1.000 0.562 CB 1.336 17 residues pruned to eliminate duplicates R: 24 32.512 1.977 0.969 0.874 0.913 0.739 CB 1.389 24 residues pruned to eliminate duplicates S: 26 28.959 1.852 0.596 0.835 0.920 0.840 O 1.595 26 residues pruned to eliminate duplicates T: 22 31.758 2.039 0.596 0.914 0.905 0.810 CA 1.665 22 residues pruned to eliminate duplicates U: 22 44.087 2.207 1.077 0.910 0.952 0.810 CB 1.563 22 residues pruned to eliminate duplicates V: 23 35.897 1.994 0.855 0.901 0.955 0.909 CB 1.547 23 residues pruned to eliminate duplicates W: 26 38.211 2.058 1.133 0.826 0.960 0.720 CB 1.368 26 residues pruned to eliminate duplicates X: 21 26.236 2.083 0.333 0.923 1.000 1.000 CB 1.485 21 residues pruned to eliminate duplicates Y: 14 27.405 2.093 0.754 0.875 0.846 0.769 CB 1.780 15 residues pruned to eliminate duplicates Z: 13 24.712 2.156 0.589 0.870 0.917 0.833 CB 1.657 13 residues pruned to eliminate duplicates Z: 19 24.221 1.997 0.693 0.836 0.833 0.611 CB 1.517 19 residues pruned to eliminate duplicates Z: 23 42.109 2.165 1.105 0.870 0.955 0.864 CB 1.506 23 residues pruned to eliminate duplicates Z: 17 27.297 1.987 0.869 0.821 1.000 0.500 CB 1.391 17 residues pruned to eliminate duplicates Z: 31 24.331 1.831 0.471 0.769 0.900 0.633 CB 1.445 61 residues pruned to eliminate duplicates Z: 12 9.978 1.881 0.367 0.731 0.909 0.727 CB 1.046 Z: 14 31.009 2.037 0.792 0.848 1.000 0.769 CB 1.748 14 residues pruned to eliminate duplicates Z: 29 39.874 2.006 0.914 0.879 0.964 0.607 CB 1.476 29 residues pruned to eliminate duplicates Z: 22 41.368 2.119 1.145 0.887 0.905 0.810 CB 1.582 22 residues pruned to eliminate duplicates Z: 25 33.818 1.969 0.943 0.890 0.875 0.375 CB 1.483 25 residues pruned to eliminate duplicates Z: 34 38.039 2.042 0.828 0.872 0.909 0.788 CB 1.423 34 residues pruned to eliminate duplicates Z: 42 36.919 1.972 0.674 0.736 0.927 0.707 CB 1.525 Z: 22 33.867 2.055 0.772 0.895 0.905 0.810 CB 1.607 22 residues pruned to eliminate duplicates Z: 25 36.653 1.994 0.798 0.870 0.917 0.792 CB 1.662 25 residues pruned to eliminate duplicates Z: 18 25.974 2.026 0.789 0.839 0.882 0.706 CB 1.471 18 residues pruned to eliminate duplicates Z: 14 11.372 1.802 0.109 0.808 1.000 0.846 CB 1.207 12 residues pruned to eliminate duplicates Z: 24 33.719 1.966 1.030 0.925 0.913 0.609 CB 1.355 24 residues pruned to eliminate duplicates Z: 12 17.894 1.837 0.845 0.888 0.909 0.818 CB 1.262 18 residues pruned to eliminate duplicates Z: 25 44.724 2.008 1.034 0.942 1.000 0.583 CB 1.550 25 residues pruned to eliminate duplicates Z: 15 10.721 1.746 0.123 0.802 0.929 0.857 CB 1.209 14 residues pruned to eliminate duplicates Z: 14 21.476 1.857 0.830 0.829 0.923 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 18 24.322 2.000 0.413 0.931 1.000 0.824 CB 1.459 18 residues pruned to eliminate duplicates Z: 21 39.154 2.087 0.799 0.936 0.950 0.900 CB 1.709 22 residues pruned to eliminate duplicates Z: 25 37.236 1.985 0.888 0.937 1.000 0.583 CB 1.411 25 residues pruned to eliminate duplicates Z: 14 16.244 1.897 0.506 0.923 0.923 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 23 36.747 1.996 0.951 0.929 0.909 0.773 CB 1.549 23 residues pruned to eliminate duplicates Z: 24 38.763 1.930 0.970 0.882 0.913 0.870 CA 1.684 24 residues pruned to eliminate duplicates Z: 13 18.200 1.926 0.773 0.875 0.917 0.750 CB 1.220 13 residues pruned to eliminate duplicates Z: 23 36.835 1.982 0.937 0.894 0.955 0.818 CB 1.537 22 residues pruned to eliminate duplicates Z: 25 36.961 1.955 0.817 0.932 1.000 0.875 CB 1.482 25 residues pruned to eliminate duplicates Z: 22 39.458 1.973 0.939 0.938 1.000 0.762 CB 1.565 23 residues pruned to eliminate duplicates Z: 26 36.080 1.971 0.767 0.912 0.960 0.880 CB 1.529 26 residues pruned to eliminate duplicates Z: 33 37.647 2.073 0.634 0.885 0.969 0.812 CB 1.464 33 residues pruned to eliminate duplicates Z: 13 21.484 1.866 0.781 0.876 1.000 0.833 CB 1.356 Z: 14 20.698 1.953 0.874 0.863 0.923 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 35 43.387 1.973 0.956 0.898 0.971 0.794 CB 1.421 35 residues pruned to eliminate duplicates Z: 10 12.924 1.937 0.291 0.737 0.889 0.778 CA 1.568 10 residues pruned to eliminate duplicates Z: 27 37.681 1.958 0.735 0.928 1.000 0.846 CB 1.522 26 residues pruned to eliminate duplicates Z: 15 17.718 1.860 0.713 0.828 0.929 0.643 CB 1.206 15 residues pruned to eliminate duplicates Z: 16 26.662 1.930 0.841 0.870 1.000 0.600 CB 1.415 16 residues pruned to eliminate duplicates Z: 15 18.532 1.690 0.737 0.873 0.929 0.714 CB 1.323 13 residues pruned to eliminate duplicates Z: 9 6.943 1.819 0.239 0.435 0.750 0.500 N 1.554 3 residues pruned to eliminate duplicates Z: 14 19.753 1.850 0.562 0.840 1.000 0.692 CB 1.415 Z: 14 17.107 2.131 0.260 0.869 0.923 0.923 CB 1.399 14 residues pruned to eliminate duplicates Z: 11 14.803 1.773 0.505 0.895 1.000 0.900 CB 1.258 11 residues pruned to eliminate duplicates Z: 15 26.881 2.078 0.941 0.935 0.929 0.643 CB 1.337 15 residues pruned to eliminate duplicates Z: 12 27.897 2.171 0.942 0.885 0.909 0.818 CB 1.585 12 residues pruned to eliminate duplicates Z: 26 38.409 1.959 0.762 0.913 1.000 0.680 CB 1.575 26 residues pruned to eliminate duplicates Z: 10 5.455 1.674 0.430 0.633 0.889 0.667 CB 0.755 Z: 15 22.470 1.985 0.411 0.912 1.000 0.929 CB 1.519 15 residues pruned to eliminate duplicates Z: 27 27.684 1.902 0.529 0.846 0.923 0.731 CB 1.503 27 residues pruned to eliminate duplicates Z: 26 27.134 1.948 0.686 0.883 0.880 0.640 CB 1.358 26 residues pruned to eliminate duplicates Z: 16 23.855 1.888 1.044 0.817 0.933 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 12 16.227 1.874 0.773 0.802 0.818 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 23 38.679 2.036 1.002 0.910 0.909 0.636 CB 1.578 23 residues pruned to eliminate duplicates Z: 15 14.262 1.848 0.363 0.854 0.929 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 22 29.796 2.038 0.530 0.866 0.905 0.857 CB 1.687 22 residues pruned to eliminate duplicates Z: 19 17.282 1.842 0.669 0.705 0.833 0.611 CB 1.320 18 residues pruned to eliminate duplicates Z: 13 16.141 1.737 0.439 0.921 1.000 0.833 CB 1.312 13 residues pruned to eliminate duplicates Z: 12 13.487 1.729 0.198 0.864 1.000 0.909 CB 1.440 Z: 16 28.446 1.898 0.819 0.884 1.000 0.667 CB 1.537 15 residues pruned to eliminate duplicates Z: 27 38.097 1.952 0.937 0.900 0.962 0.577 CB 1.468 27 residues pruned to eliminate duplicates Z: 16 21.519 1.954 0.427 0.931 1.000 0.933 CB 1.392 16 residues pruned to eliminate duplicates Z: 14 21.629 2.132 0.813 0.823 0.846 0.692 CB 1.387 14 residues pruned to eliminate duplicates Z: 14 13.711 1.778 0.338 0.801 1.000 0.769 CB 1.228 14 residues pruned to eliminate duplicates Z: 12 16.098 1.771 0.568 0.911 1.000 0.909 CB 1.239 12 residues pruned to eliminate duplicates Z: 33 44.490 2.047 0.903 0.885 0.969 0.656 CB 1.505 33 residues pruned to eliminate duplicates Z: 14 21.368 1.883 0.669 0.903 0.923 0.769 CB 1.456 14 residues pruned to eliminate duplicates Z: 32 49.536 2.096 1.017 0.877 1.000 0.710 CB 1.529 32 residues pruned to eliminate duplicates Z: 13 16.350 2.065 0.316 0.870 0.917 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 15 20.518 1.832 0.596 0.855 1.000 0.786 CB 1.384 14 residues pruned to eliminate duplicates Z: 21 16.923 1.777 0.638 0.665 1.000 0.600 CB 1.116 14 residues pruned to eliminate duplicates Z: 14 13.108 1.636 0.363 0.740 1.000 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 16 11.180 1.522 0.303 0.814 0.933 0.800 O 1.187 16 residues pruned to eliminate duplicates Z: 21 39.291 2.044 1.031 0.905 1.000 0.850 CB 1.506 21 residues pruned to eliminate duplicates Z: 24 35.255 1.989 0.826 0.841 0.957 0.739 CB 1.578 24 residues pruned to eliminate duplicates Z: 16 25.251 2.012 0.619 0.837 1.000 0.667 CB 1.496 16 residues pruned to eliminate duplicates Z: 11 11.361 1.576 0.321 0.857 1.000 0.900 O 1.271 11 residues pruned to eliminate duplicates Z: 22 40.588 2.045 0.945 0.908 1.000 0.810 CB 1.581 22 residues pruned to eliminate duplicates Z: 12 13.642 1.773 0.614 0.851 0.818 0.727 O 1.300 12 residues pruned to eliminate duplicates Z: 16 16.884 1.661 0.723 0.805 0.933 0.467 CB 1.251 17 residues pruned to eliminate duplicates Z: 10 8.342 1.508 0.597 0.842 1.000 0.889 CB 0.860 Z: 50 47.296 2.085 0.650 0.800 0.980 0.714 CB 1.542 50 residues pruned to eliminate duplicates Z: 35 37.433 1.975 0.860 0.864 0.971 0.559 CB 1.320 35 residues pruned to eliminate duplicates Z: 10 11.775 2.121 0.159 0.793 0.778 0.667 CB 1.588 10 residues pruned to eliminate duplicates Z: 14 25.004 1.803 0.983 0.920 1.000 0.769 CB 1.366 15 residues pruned to eliminate duplicates Z: 9 2.903 1.733 -0.300 0.426 0.750 0.500 CB 1.218 9 residues pruned to eliminate duplicates Z: 12 15.404 1.816 0.728 0.889 0.909 0.818 CB 1.172 12 residues pruned to eliminate duplicates Z: 14 17.706 1.820 0.566 0.871 1.000 0.846 CB 1.257 14 residues pruned to eliminate duplicates Z: 12 7.290 1.642 0.596 0.471 0.727 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 25.503 2.117 0.536 0.916 1.000 0.846 CB 1.536 14 residues pruned to eliminate duplicates Z: 14 20.467 1.781 0.616 0.913 1.000 0.923 CB 1.397 14 residues pruned to eliminate duplicates Z: 9 12.651 2.048 0.338 0.883 1.000 1.000 CB 1.181 9 residues pruned to eliminate duplicates Z: 16 24.764 1.866 0.846 0.890 0.933 0.733 CB 1.431 16 residues pruned to eliminate duplicates Z: 14 5.121 1.550 0.689 0.321 0.615 0.231 CB 1.074 Z: 22 23.948 1.928 0.749 0.817 0.810 0.333 CB 1.454 22 residues pruned to eliminate duplicates Z: 8 4.993 1.585 0.340 0.347 1.000 0.429 N 1.049 Z: 10 12.595 1.699 0.481 0.876 1.000 0.889 CB 1.213 Z: 38 17.220 1.843 0.285 0.588 0.946 0.595 CB 1.161 39 residues pruned to eliminate duplicates Z: 15 13.453 1.812 0.287 0.865 1.000 0.857 CB 1.130 15 residues pruned to eliminate duplicates Z: 33 38.412 2.042 0.620 0.897 0.969 0.781 CB 1.518 33 residues pruned to eliminate duplicates Z: 15 12.308 1.706 0.337 0.786 0.929 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 16 19.584 1.976 0.767 0.890 0.800 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 11 11.992 1.687 0.461 0.882 1.000 0.900 CB 1.113 11 residues pruned to eliminate duplicates Z: 6 5.796 1.681 0.459 0.675 0.800 0.800 N 1.124 Z: 14 23.923 1.757 0.975 0.921 0.923 0.538 CB 1.457 14 residues pruned to eliminate duplicates Z: 9 5.481 1.597 0.434 0.388 0.875 0.375 CB 1.089 9 residues pruned to eliminate duplicates Z: 8 2.838 1.549 0.541 0.412 0.571 0.571 CB 0.863 Z: 15 15.835 1.836 0.454 0.841 1.000 0.929 CB 1.182 15 residues pruned to eliminate duplicates Z: 16 11.347 1.831 0.323 0.624 0.800 0.667 CB 1.345 16 residues pruned to eliminate duplicates Z: 17 12.003 1.891 0.214 0.607 0.875 0.625 CB 1.350 17 residues pruned to eliminate duplicates Z: 19 38.472 2.087 1.060 0.915 1.000 0.778 CB 1.490 19 residues pruned to eliminate duplicates Z: 14 24.006 1.780 1.129 0.918 1.000 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 12 4.985 1.722 0.492 0.285 0.636 0.545 CB 1.172 26 residues pruned to eliminate duplicates Z: 14 22.500 1.750 0.638 0.919 1.000 0.692 CB 1.534 14 residues pruned to eliminate duplicates Z: 35 14.174 1.807 0.387 0.408 0.853 0.559 CB 1.252 35 residues pruned to eliminate duplicates Z: 16 5.216 1.410 0.468 0.717 0.733 0.667 CB 0.729 Z: 17 13.444 1.743 0.372 0.679 1.000 0.375 CB 1.192 17 residues pruned to eliminate duplicates Z: 15 15.925 1.815 0.511 0.645 0.857 0.786 CA 1.581 15 residues pruned to eliminate duplicates Z: 13 17.718 1.789 0.981 0.881 0.833 0.333 CB 1.254 13 residues pruned to eliminate duplicates Z: 15 19.777 1.755 0.785 0.875 1.000 0.929 CB 1.227 15 residues pruned to eliminate duplicates Z: 12 19.148 1.775 0.850 0.900 0.909 0.818 CB 1.382 13 residues pruned to eliminate duplicates Z: 11 14.386 1.745 0.650 0.817 0.900 0.500 CB 1.334 11 residues pruned to eliminate duplicates Z: 34 40.272 2.036 0.939 0.870 0.970 0.667 CB 1.337 34 residues pruned to eliminate duplicates Z: 15 15.327 1.848 0.577 0.631 0.786 0.714 CB 1.581 15 residues pruned to eliminate duplicates Z: 6 3.415 1.658 0.074 0.360 0.800 0.600 C 1.247 Z: 42 20.036 1.740 0.459 0.567 0.902 0.561 CB 1.280 39 residues pruned to eliminate duplicates Z: 9 9.234 1.594 0.655 0.787 0.875 0.750 N 1.099 9 residues pruned to eliminate duplicates 7 1.534 1.443 0.240 0.246 0.500 0.333 CB 0.939 ? Z: 8 4.427 1.630 0.046 0.749 0.857 0.714 CB 0.917 8 residues pruned to eliminate duplicates Z: 34 44.577 2.065 0.861 0.878 0.970 0.818 CB 1.510 35 residues pruned to eliminate duplicates 8 1.332 1.580 0.448 0.206 0.714 0.571 CB 0.436 ? Z: 11 10.831 1.504 0.475 0.782 0.900 0.900 O 1.338 11 residues pruned to eliminate duplicates Z: 7 5.650 1.530 0.943 0.225 1.000 0.667 CB 1.070 Z: 15 13.174 1.671 0.281 0.871 0.929 0.857 CB 1.293 15 residues pruned to eliminate duplicates Z: 9 4.103 1.627 0.532 0.201 0.625 0.375 CB 1.329 2 residues pruned to eliminate duplicates Z: 25 23.970 1.898 0.811 0.671 0.875 0.542 CB 1.389 25 residues pruned to eliminate duplicates Z: 24 35.068 1.985 0.957 0.937 1.000 0.739 CB 1.310 24 residues pruned to eliminate duplicates Z: 22 33.454 2.137 0.557 0.928 1.000 1.000 CB 1.536 22 residues pruned to eliminate duplicates Z: 31 16.315 1.803 0.490 0.543 0.900 0.500 CB 1.181 31 residues pruned to eliminate duplicates Z: 14 9.340 1.827 0.120 0.779 0.923 0.846 CB 1.073 Z: 41 15.104 1.740 0.429 0.413 0.850 0.525 CB 1.238 18 residues pruned to eliminate duplicates Z: 17 6.339 1.721 0.159 0.354 0.875 0.375 CB 1.063 17 residues pruned to eliminate duplicates Z: 36 20.604 1.876 0.374 0.606 0.943 0.600 CB 1.296 36 residues pruned to eliminate duplicates Z: 9 11.804 1.761 0.321 0.863 1.000 0.625 CB 1.317 9 residues pruned to eliminate duplicates Z: 26 34.410 1.858 0.828 0.901 1.000 0.760 CB 1.446 26 residues pruned to eliminate duplicates Z: 8 12.791 1.810 0.752 0.868 0.857 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 10 7.893 1.793 0.392 0.478 0.889 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 28 25.765 1.834 0.714 0.814 0.852 0.667 CB 1.408 28 residues pruned to eliminate duplicates Z: 31 14.457 1.801 0.468 0.545 0.833 0.333 CB 1.147 31 residues pruned to eliminate duplicates Z: 6 3.135 1.770 0.207 0.438 0.800 0.600 CB 0.874 Z: 14 26.711 2.062 0.874 0.927 0.923 0.615 CB 1.456 14 residues pruned to eliminate duplicates Z: 31 39.696 2.014 0.891 0.802 0.967 0.833 CB 1.512 31 residues pruned to eliminate duplicates Z: 11 11.855 1.712 0.516 0.864 0.900 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 3.218 1.699 0.392 0.818 1.000 0.833 CB 0.421 6 1.887 1.514 0.173 0.536 0.600 0.600 CB 0.765 ? Z: 11 11.434 1.694 0.466 0.854 1.000 0.900 CB 1.075 11 residues pruned to eliminate duplicates Z: 7 17.058 2.121 0.613 0.758 1.000 1.000 CB 1.618 7 residues pruned to eliminate duplicates Z: 13 17.623 1.994 0.608 0.651 0.833 0.750 O 1.654 13 residues pruned to eliminate duplicates Z: 31 35.357 1.979 0.870 0.723 0.933 0.700 CB 1.528 31 residues pruned to eliminate duplicates Z: 32 27.492 1.959 0.671 0.639 0.968 0.581 CB 1.369 35 residues pruned to eliminate duplicates Z: 19 19.163 1.707 0.752 0.829 0.889 0.556 CB 1.278 19 residues pruned to eliminate duplicates Z: 20 6.948 1.675 0.373 0.409 0.842 0.421 CB 0.905 7 residues pruned to eliminate duplicates Z: 11 12.214 1.645 0.605 0.840 1.000 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 40 11.747 1.697 0.435 0.426 0.769 0.333 CB 1.084 42 residues pruned to eliminate duplicates Z: 10 12.768 1.666 0.652 0.889 1.000 0.667 CB 1.113 10 residues pruned to eliminate duplicates Z: 14 18.462 1.678 0.688 0.896 1.000 0.769 CB 1.295 14 residues pruned to eliminate duplicates 6 1.529 1.044 0.336 0.264 0.800 0.200 N 0.802 ? Z: 7 3.102 1.443 0.657 0.781 0.833 0.500 CB 0.496 Z: 14 17.545 1.870 0.808 0.802 0.846 0.385 N 1.307 14 residues pruned to eliminate duplicates Z: 9 8.278 1.617 0.458 0.783 0.750 0.500 CB 1.290 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 25.523 2.109 0.738 0.911 1.000 0.769 CB 1.369 14 residues pruned to eliminate duplicates Z: 15 21.926 2.010 0.737 0.769 0.929 0.714 CB 1.424 15 residues pruned to eliminate duplicates Z: 15 25.195 2.089 0.957 0.798 0.929 0.500 CB 1.366 15 residues pruned to eliminate duplicates Z: 14 26.904 2.064 0.778 0.906 1.000 0.692 CB 1.446 14 residues pruned to eliminate duplicates Z: 14 28.604 2.124 0.839 0.915 1.000 0.692 CB 1.436 14 residues pruned to eliminate duplicates Z: 17 19.812 1.969 0.683 0.687 0.875 0.625 CB 1.439 17 residues pruned to eliminate duplicates Z: 15 25.753 2.096 0.843 0.795 0.929 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 16 20.431 1.986 0.694 0.721 0.933 0.333 CB 1.376 16 residues pruned to eliminate duplicates Z: 15 24.985 1.967 0.887 0.793 1.000 0.500 CB 1.391 15 residues pruned to eliminate duplicates Z: 15 27.598 2.061 1.036 0.852 0.929 0.643 CB 1.400 15 residues pruned to eliminate duplicates Z: 14 32.550 2.160 1.026 0.925 1.000 0.692 CB 1.447 14 residues pruned to eliminate duplicates Z: 13 28.656 2.075 0.995 0.920 1.000 0.333 CB 1.408 13 residues pruned to eliminate duplicates Z: 13 11.233 1.819 0.399 0.508 0.917 0.500 CB 1.380 8 residues pruned to eliminate duplicates Z: 7 5.669 1.466 0.334 0.712 1.000 0.833 CB 0.977 7 residues pruned to eliminate duplicates Z: 30 25.805 1.935 0.576 0.688 0.931 0.621 CB 1.421 35 residues pruned to eliminate duplicates Z: 20 24.464 1.981 0.615 0.798 0.947 0.789 CB 1.427 20 residues pruned to eliminate duplicates Z: 19 24.521 2.034 0.670 0.681 0.944 0.722 CB 1.526 19 residues pruned to eliminate duplicates Z: 19 23.107 2.056 0.501 0.720 0.944 0.722 CB 1.533 19 residues pruned to eliminate duplicates Z: 21 25.336 1.996 0.532 0.732 0.950 0.500 CB 1.584 21 residues pruned to eliminate duplicates Z: 19 29.199 2.045 0.753 0.723 1.000 0.667 CB 1.570 21 residues pruned to eliminate duplicates Z: 16 22.164 1.966 0.590 0.848 0.867 0.800 CB 1.568 16 residues pruned to eliminate duplicates Z: 19 23.467 2.038 0.570 0.686 0.944 0.722 CB 1.544 19 residues pruned to eliminate duplicates Z: 20 26.701 1.997 0.719 0.784 1.000 0.737 CB 1.391 18 residues pruned to eliminate duplicates Z: 13 21.606 2.121 0.732 0.889 0.833 0.667 CB 1.468 13 residues pruned to eliminate duplicates Z: 18 24.111 2.030 0.687 0.704 0.941 0.529 CB 1.506 18 residues pruned to eliminate duplicates Z: 21 22.381 1.956 0.717 0.693 0.900 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 20 22.207 1.947 0.769 0.730 0.947 0.684 CB 1.270 20 residues pruned to eliminate duplicates Z: 9 5.332 1.783 0.575 0.387 0.750 0.625 CB 1.009 9 residues pruned to eliminate duplicates Z: 16 10.659 1.824 0.563 0.572 0.800 0.400 CB 1.125 16 residues pruned to eliminate duplicates Z: 14 10.579 1.829 0.414 0.468 0.923 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 26 13.509 1.905 0.377 0.481 0.800 0.560 CB 1.312 26 residues pruned to eliminate duplicates Z: 29 24.744 1.954 0.766 0.661 0.893 0.536 CB 1.307 29 residues pruned to eliminate duplicates Z: 29 22.762 1.996 0.604 0.598 0.893 0.429 CB 1.370 29 residues pruned to eliminate duplicates Z: 13 10.883 1.791 0.582 0.459 0.917 0.417 CB 1.261 13 residues pruned to eliminate duplicates Z: 10 11.270 1.935 0.443 0.578 0.889 0.333 CB 1.404 10 residues pruned to eliminate duplicates Z: 30 26.851 2.013 0.743 0.666 0.931 0.586 CB 1.309 32 residues pruned to eliminate duplicates Z: 10 13.635 1.742 0.479 0.795 1.000 0.444 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 16.620 1.778 0.545 0.899 1.000 0.889 CB 1.441 11 residues pruned to eliminate duplicates Z: 9 15.304 1.868 0.485 0.848 1.000 0.500 CB 1.448 9 residues pruned to eliminate duplicates Z: 9 16.000 1.898 0.530 0.882 1.000 0.625 CB 1.410 9 residues pruned to eliminate duplicates Z: 14 15.805 1.884 0.434 0.843 0.923 0.846 CB 1.309 10 residues pruned to eliminate duplicates Z: 15 18.132 1.803 0.487 0.867 1.000 0.714 CB 1.322 15 residues pruned to eliminate duplicates Z: 16 17.445 1.863 0.670 0.773 0.867 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 13 19.416 1.893 0.568 0.912 1.000 0.917 CB 1.337 13 residues pruned to eliminate duplicates Z: 24 19.211 1.744 0.706 0.630 0.957 0.652 CB 1.246 24 residues pruned to eliminate duplicates Z: 14 17.054 1.850 0.544 0.849 0.923 0.615 CB 1.329 14 residues pruned to eliminate duplicates Z: 29 24.337 1.911 0.815 0.573 0.857 0.607 CB 1.441 29 residues pruned to eliminate duplicates Z: 39 28.672 1.903 0.794 0.620 0.921 0.605 CB 1.320 40 residues pruned to eliminate duplicates Z: 15 18.146 1.758 0.749 0.860 0.929 0.786 CB 1.249 15 residues pruned to eliminate duplicates Z: 21 18.782 1.881 0.717 0.600 0.900 0.400 CB 1.314 21 residues pruned to eliminate duplicates Z: 21 18.442 1.885 0.658 0.613 0.900 0.600 CB 1.318 21 residues pruned to eliminate duplicates Z: 21 21.932 1.878 0.785 0.613 0.950 0.600 CB 1.383 21 residues pruned to eliminate duplicates Z: 21 17.018 1.831 0.891 0.631 0.850 0.400 CB 1.143 21 residues pruned to eliminate duplicates Z: 25 17.308 1.852 0.938 0.428 0.833 0.500 CB 1.273 25 residues pruned to eliminate duplicates Z: 22 18.704 1.809 0.850 0.628 0.857 0.524 CB 1.261 22 residues pruned to eliminate duplicates Z: 22 20.829 1.936 1.000 0.498 0.905 0.524 CB 1.300 22 residues pruned to eliminate duplicates Z: 14 8.682 1.651 0.570 0.331 0.923 0.385 CB 1.211 14 residues pruned to eliminate duplicates Z: 35 26.433 1.935 0.798 0.642 0.882 0.588 CB 1.293 35 residues pruned to eliminate duplicates Z: 40 25.807 1.879 0.787 0.622 0.846 0.615 CB 1.296 40 residues pruned to eliminate duplicates Z: 65 43.797 2.005 0.719 0.681 0.906 0.625 CB 1.484 65 residues pruned to eliminate duplicates Z: 36 24.238 1.868 0.693 0.655 0.914 0.629 CB 1.227 36 residues pruned to eliminate duplicates Z: 30 17.649 1.900 0.719 0.535 0.828 0.552 CB 1.172 30 residues pruned to eliminate duplicates Z: 29 18.945 1.909 0.660 0.478 0.857 0.536 CB 1.348 29 residues pruned to eliminate duplicates Z: 14 9.469 1.763 0.497 0.435 0.923 0.385 CB 1.153 14 residues pruned to eliminate duplicates Z: 18 21.204 1.981 0.652 0.657 0.941 0.765 CB 1.443 18 residues pruned to eliminate duplicates Z: 16 21.279 1.983 0.745 0.662 0.933 0.733 CB 1.464 16 residues pruned to eliminate duplicates Z: 18 19.200 1.945 0.593 0.708 0.941 0.765 CB 1.322 18 residues pruned to eliminate duplicates Z: 28 18.334 1.923 0.692 0.542 0.852 0.481 CB 1.221 28 residues pruned to eliminate duplicates Z: 8 5.374 1.672 0.776 0.586 0.857 0.286 CB 0.735 8 residues pruned to eliminate duplicates Z: 16 12.784 1.865 0.832 0.686 0.733 0.533 CB 1.111 16 residues pruned to eliminate duplicates Z: 51 41.997 2.025 0.640 0.786 0.960 0.680 CB 1.449 51 residues pruned to eliminate duplicates Z: 17 22.799 1.935 0.709 0.744 0.938 0.750 CB 1.478 17 residues pruned to eliminate duplicates Z: 14 13.906 1.916 0.746 0.437 0.923 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 19 20.490 1.959 0.747 0.809 0.833 0.667 CB 1.294 19 residues pruned to eliminate duplicates Z: 71 51.769 2.032 0.774 0.726 0.929 0.643 CB 1.508 71 residues pruned to eliminate duplicates Z: 54 57.168 2.099 0.950 0.826 0.962 0.736 CB 1.503 58 residues pruned to eliminate duplicates Z: 27 30.582 1.965 0.826 0.863 0.885 0.577 CB 1.386 27 residues pruned to eliminate duplicates Z: 53 55.484 2.091 1.056 0.839 0.923 0.635 CB 1.448 53 residues pruned to eliminate duplicates Z: 53 49.170 2.070 0.811 0.739 0.923 0.769 CB 1.590 53 residues pruned to eliminate duplicates Z: 19 31.834 1.902 0.900 0.900 0.944 0.444 CB 1.571 19 residues pruned to eliminate duplicates Z: 54 59.642 2.094 0.959 0.824 0.962 0.774 CB 1.567 54 residues pruned to eliminate duplicates Z: 40 51.942 2.140 0.888 0.852 0.949 0.744 CB 1.604 40 residues pruned to eliminate duplicates Z: 19 29.454 1.957 0.865 0.892 0.944 0.833 CB 1.447 19 residues pruned to eliminate duplicates Z: 62 57.831 2.094 0.893 0.771 0.967 0.705 CB 1.519 62 residues pruned to eliminate duplicates Z: 43 51.307 2.150 0.763 0.866 0.976 0.690 CB 1.567 43 residues pruned to eliminate duplicates Z: 62 55.291 2.099 0.927 0.740 0.934 0.705 CB 1.511 62 residues pruned to eliminate duplicates Z: 44 52.160 2.099 0.863 0.847 0.977 0.674 CB 1.545 44 residues pruned to eliminate duplicates Z: 49 51.265 2.064 0.931 0.771 0.958 0.729 CB 1.524 49 residues pruned to eliminate duplicates Z: 48 48.403 2.115 0.878 0.719 0.915 0.638 CB 1.594 48 residues pruned to eliminate duplicates Z: 39 50.735 2.125 0.797 0.830 0.974 0.763 CB 1.664 39 residues pruned to eliminate duplicates Z: 40 54.858 2.143 0.956 0.882 0.949 0.769 CB 1.598 40 residues pruned to eliminate duplicates Z: 40 49.474 2.119 0.854 0.813 0.974 0.667 CB 1.577 40 residues pruned to eliminate duplicates Z: 23 38.886 2.128 0.882 0.858 1.000 0.909 CB 1.524 23 residues pruned to eliminate duplicates Z: 39 55.225 2.181 0.875 0.880 0.974 0.711 CB 1.630 39 residues pruned to eliminate duplicates Z: 41 51.612 2.147 0.973 0.800 0.950 0.700 CB 1.560 41 residues pruned to eliminate duplicates Z: 23 41.513 2.134 0.972 0.866 1.000 0.864 CB 1.539 23 residues pruned to eliminate duplicates Z: 33 37.688 2.046 0.701 0.901 0.938 0.812 CB 1.457 33 residues pruned to eliminate duplicates Z: 40 62.046 2.153 1.130 0.881 1.000 0.872 CB 1.569 41 residues pruned to eliminate duplicates Z: 22 46.000 2.204 1.044 0.936 1.000 0.952 CB 1.551 22 residues pruned to eliminate duplicates Z: 62 54.810 2.045 0.909 0.777 0.951 0.557 CB 1.481 62 residues pruned to eliminate duplicates Z: 44 55.638 2.156 0.986 0.853 0.930 0.698 CB 1.575 43 residues pruned to eliminate duplicates Z: 34 35.934 2.042 0.962 0.851 0.879 0.697 CB 1.316 34 residues pruned to eliminate duplicates Z: 39 62.226 2.170 1.080 0.833 1.000 0.763 CB 1.677 39 residues pruned to eliminate duplicates Z: 23 39.618 2.105 0.956 0.902 1.000 0.864 CB 1.463 23 residues pruned to eliminate duplicates Z: 42 65.371 2.116 1.173 0.861 0.976 0.780 CB 1.672 42 residues pruned to eliminate duplicates Z: 25 45.774 2.103 1.156 0.824 0.958 0.708 CB 1.624 25 residues pruned to eliminate duplicates Z: 22 51.966 2.179 1.173 0.934 1.000 0.952 CB 1.670 22 residues pruned to eliminate duplicates Z: 52 55.908 2.088 0.983 0.782 0.961 0.667 CB 1.535 52 residues pruned to eliminate duplicates Z: 54 54.437 2.085 0.990 0.819 0.925 0.585 CB 1.478 54 residues pruned to eliminate duplicates Z: 52 58.554 2.095 1.062 0.767 0.941 0.706 CB 1.592 52 residues pruned to eliminate duplicates Z: 40 65.267 2.181 1.250 0.855 0.974 0.718 CB 1.612 40 residues pruned to eliminate duplicates Z: 52 50.731 2.080 1.021 0.705 0.941 0.647 CB 1.491 52 residues pruned to eliminate duplicates Z: 11 13.810 2.052 0.109 0.762 1.000 0.800 CB 1.520 10 residues pruned to eliminate duplicates Z: 12 15.090 1.948 0.324 0.879 1.000 0.818 CB 1.279 12 residues pruned to eliminate duplicates Z: 12 13.111 1.995 0.368 0.772 0.818 0.727 CB 1.391 12 residues pruned to eliminate duplicates Z: 14 12.946 1.799 0.164 0.806 1.000 0.846 CB 1.312 14 residues pruned to eliminate duplicates Z: 13 13.891 1.909 0.232 0.809 0.833 0.667 CB 1.562 14 residues pruned to eliminate duplicates Z: 14 12.902 1.821 0.193 0.812 1.000 0.846 CB 1.255 14 residues pruned to eliminate duplicates Z: 8 14.000 2.217 0.027 0.846 1.000 0.857 CB 1.727 8 residues pruned to eliminate duplicates Z: 10 9.854 2.021 0.052 0.751 0.889 0.778 CB 1.389 10 residues pruned to eliminate duplicates Z: 22 16.614 1.905 0.236 0.710 0.857 0.714 CB 1.484 22 residues pruned to eliminate duplicates Z: 26 15.987 1.859 0.240 0.659 0.920 0.640 CB 1.302 22 residues pruned to eliminate duplicates Z: 15 13.455 1.714 0.363 0.733 1.000 0.786 CB 1.248 15 residues pruned to eliminate duplicates Z: 12 11.362 1.852 0.448 0.730 0.909 0.909 CB 1.143 12 residues pruned to eliminate duplicates Z: 11 12.963 1.891 0.512 0.789 0.900 0.600 CB 1.236 Z: 12 7.065 1.553 0.523 0.688 0.636 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 25 14.456 1.748 0.384 0.569 0.875 0.417 CB 1.304 36 residues pruned to eliminate duplicates Z: 12 14.352 1.625 0.575 0.796 0.909 0.545 CB 1.436 12 residues pruned to eliminate duplicates Z: 25 17.480 1.838 0.527 0.633 0.875 0.542 CB 1.282 25 residues pruned to eliminate duplicates Z: 21 15.363 1.837 0.416 0.637 0.850 0.650 CB 1.367 21 residues pruned to eliminate duplicates Z: 24 15.194 1.820 0.343 0.625 0.913 0.565 CB 1.262 24 residues pruned to eliminate duplicates Z: 30 18.385 1.786 0.479 0.647 0.897 0.621 CB 1.257 30 residues pruned to eliminate duplicates Z: 40 22.790 1.903 0.398 0.645 0.923 0.615 CB 1.298 40 residues pruned to eliminate duplicates Z: 21 16.197 1.803 0.411 0.630 0.900 0.850 CB 1.399 21 residues pruned to eliminate duplicates Z: 32 19.275 1.837 0.529 0.642 0.903 0.613 CB 1.195 32 residues pruned to eliminate duplicates Z: 44 22.248 1.864 0.341 0.606 0.953 0.581 CB 1.287 44 residues pruned to eliminate duplicates Z: 41 23.665 1.872 0.458 0.664 0.925 0.625 CB 1.274 41 residues pruned to eliminate duplicates Z: 22 17.505 1.779 0.600 0.663 0.905 0.571 CB 1.276 22 residues pruned to eliminate duplicates Z: 25 20.990 1.823 0.624 0.640 0.917 0.583 CB 1.385 25 residues pruned to eliminate duplicates Z: 26 17.695 1.842 0.466 0.639 0.880 0.480 CB 1.307 26 residues pruned to eliminate duplicates Z: 39 17.785 1.849 0.296 0.566 0.868 0.632 CB 1.301 39 residues pruned to eliminate duplicates Z: 25 18.045 1.813 0.533 0.599 0.875 0.458 CB 1.378 25 residues pruned to eliminate duplicates Z: 21 11.680 1.817 0.412 0.476 0.800 0.550 CB 1.304 21 residues pruned to eliminate duplicates Z: 26 17.925 1.815 0.549 0.568 0.920 0.720 CB 1.297 26 residues pruned to eliminate duplicates Z: 16 8.719 1.771 0.680 0.317 0.733 0.533 CB 1.263 16 residues pruned to eliminate duplicates Z: 28 16.244 1.788 0.516 0.470 0.889 0.519 CB 1.339 28 residues pruned to eliminate duplicates Z: 56 20.070 1.842 0.343 0.506 0.891 0.491 CB 1.221 56 residues pruned to eliminate duplicates Z: 27 16.277 1.841 0.615 0.560 0.846 0.538 CB 1.197 27 residues pruned to eliminate duplicates Z: 24 9.340 1.837 0.260 0.353 0.870 0.435 CB 1.134 24 residues pruned to eliminate duplicates Z: 24 7.841 1.806 0.224 0.379 0.783 0.435 CB 1.075 24 residues pruned to eliminate duplicates Z: 20 7.245 1.832 0.245 0.369 0.947 0.421 CB 0.886 20 residues pruned to eliminate duplicates Z: 25 9.920 1.819 0.243 0.409 0.875 0.333 CB 1.126 25 residues pruned to eliminate duplicates Z: 23 9.507 1.827 0.169 0.402 0.955 0.455 CB 1.102 23 residues pruned to eliminate duplicates Z: 31 11.136 1.762 0.355 0.451 0.900 0.633 CB 0.995 41 residues pruned to eliminate duplicates Z: 20 6.555 1.768 0.155 0.381 0.737 0.316 CB 1.134 20 residues pruned to eliminate duplicates Z: 40 17.795 1.808 0.430 0.494 0.897 0.436 CB 1.236 40 residues pruned to eliminate duplicates Z: 20 7.109 1.775 0.305 0.404 0.842 0.474 CB 0.924 20 residues pruned to eliminate duplicates Z: 42 12.316 1.760 0.313 0.496 0.927 0.512 CB 0.902 42 residues pruned to eliminate duplicates Z: 19 10.163 1.888 0.403 0.390 0.889 0.556 CB 1.143 19 residues pruned to eliminate duplicates Z: 47 16.379 1.765 0.336 0.456 0.891 0.522 CB 1.202 47 residues pruned to eliminate duplicates Z: 23 7.865 1.796 0.245 0.338 0.864 0.591 CB 1.036 23 residues pruned to eliminate duplicates Z: 23 9.989 1.870 0.227 0.392 0.818 0.636 CB 1.271 23 residues pruned to eliminate duplicates Z: 46 18.704 1.802 0.467 0.481 0.867 0.578 CB 1.241 46 residues pruned to eliminate duplicates Z: 8 4.844 1.655 0.578 0.458 0.857 0.429 CB 0.854 6 residues pruned to eliminate duplicates Z: 11 8.533 1.592 0.605 0.686 1.000 0.800 CB 0.890 8 residues pruned to eliminate duplicates Z: 13 7.274 1.629 0.450 0.690 1.000 0.750 CB 0.747 12 residues pruned to eliminate duplicates Z: 9 9.827 1.571 0.584 0.859 0.875 0.500 CB 1.174 10 residues pruned to eliminate duplicates Z: 13 6.569 1.431 0.319 0.895 1.000 0.750 CB 0.720 8 residues pruned to eliminate duplicates Z: 8 5.785 1.627 0.753 0.849 1.000 0.714 CB 0.568 8 residues pruned to eliminate duplicates Z: 29 10.281 1.796 0.348 0.385 0.857 0.536 CB 1.058 45 residues pruned to eliminate duplicates Z: 28 10.468 1.803 0.492 0.426 0.852 0.556 CB 0.950 28 residues pruned to eliminate duplicates Z: 11 5.907 1.631 0.476 0.477 0.900 0.400 CB 0.883 Z: 14 15.318 1.811 0.457 0.772 0.923 0.692 CB 1.371 11 residues pruned to eliminate duplicates Z: 15 14.851 1.857 0.370 0.864 0.929 0.786 CB 1.231 15 residues pruned to eliminate duplicates Z: 26 26.589 1.944 0.650 0.727 0.920 0.720 CB 1.469 26 residues pruned to eliminate duplicates Z: 81 24.783 1.835 0.458 0.540 0.875 0.575 CB 1.139 92 residues pruned to eliminate duplicates Z: 36 35.876 2.003 0.496 0.810 0.971 0.771 CB 1.590 36 residues pruned to eliminate duplicates Z: 50 17.696 1.841 0.527 0.497 0.857 0.490 CB 1.053 50 residues pruned to eliminate duplicates Z: 16 17.296 1.877 0.636 0.725 0.933 0.600 CB 1.272 16 residues pruned to eliminate duplicates Z: 37 16.224 1.746 0.765 0.517 0.833 0.500 CB 1.036 26 residues pruned to eliminate duplicates Z: 10 12.880 1.889 0.454 0.835 0.889 0.778 CB 1.317 10 residues pruned to eliminate duplicates Z: 14 15.087 1.817 0.626 0.769 0.846 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 18 15.762 1.845 0.664 0.640 0.882 0.529 CB 1.238 18 residues pruned to eliminate duplicates Z: 37 16.625 1.825 0.562 0.539 0.889 0.500 CB 1.053 37 residues pruned to eliminate duplicates Z: 19 20.822 1.956 0.527 0.697 0.944 0.778 CB 1.453 19 residues pruned to eliminate duplicates Z: 22 20.808 1.936 0.728 0.642 0.857 0.810 CB 1.387 22 residues pruned to eliminate duplicates Z: 17 16.592 1.896 0.494 0.724 0.875 0.875 CB 1.367 17 residues pruned to eliminate duplicates Z: 37 43.424 2.049 0.678 0.835 0.972 0.750 CB 1.623 37 residues pruned to eliminate duplicates Z: 39 37.975 1.989 0.812 0.761 0.895 0.789 CB 1.515 39 residues pruned to eliminate duplicates Z: 45 33.980 1.952 0.756 0.685 0.932 0.750 CB 1.354 45 residues pruned to eliminate duplicates Z: 33 31.696 1.967 0.656 0.752 0.938 0.750 CB 1.467 33 residues pruned to eliminate duplicates Z: 38 39.908 2.012 0.685 0.767 1.000 0.784 CB 1.527 38 residues pruned to eliminate duplicates Z: 37 36.646 1.996 0.736 0.798 0.944 0.778 CB 1.437 37 residues pruned to eliminate duplicates Z: 36 40.655 2.030 0.826 0.819 0.943 0.743 CB 1.491 36 residues pruned to eliminate duplicates Z: 11 19.629 2.028 0.951 0.645 0.800 0.400 CA 1.712 11 residues pruned to eliminate duplicates Z: 22 45.820 2.096 1.060 0.879 0.952 0.762 CB 1.763 21 residues pruned to eliminate duplicates Z: 21 37.123 2.101 0.780 0.913 0.950 0.900 CB 1.654 21 residues pruned to eliminate duplicates Z: 42 38.253 1.949 0.848 0.697 0.951 0.585 CB 1.457 42 residues pruned to eliminate duplicates Z: 37 42.109 1.979 0.837 0.787 0.944 0.722 CB 1.588 37 residues pruned to eliminate duplicates Z: 33 31.368 1.988 0.735 0.736 0.875 0.656 CB 1.487 33 residues pruned to eliminate duplicates Z: 23 25.705 1.907 0.779 0.704 0.955 0.727 CB 1.406 23 residues pruned to eliminate duplicates Z: 21 23.828 1.949 1.003 0.551 0.900 0.750 CB 1.443 21 residues pruned to eliminate duplicates Z: 20 23.135 1.993 0.820 0.570 0.947 0.737 CB 1.444 20 residues pruned to eliminate duplicates Z: 37 47.804 2.058 0.850 0.813 0.972 0.806 CB 1.638 37 residues pruned to eliminate duplicates Z: 23 36.491 2.024 0.983 0.857 0.909 0.682 CB 1.570 23 residues pruned to eliminate duplicates Z: 21 24.219 1.877 1.086 0.641 0.950 0.650 CB 1.276 21 residues pruned to eliminate duplicates Z: 22 20.556 1.910 0.639 0.602 0.905 0.714 CB 1.436 22 residues pruned to eliminate duplicates Z: 22 18.543 1.897 0.753 0.570 0.857 0.619 CB 1.326 18 residues pruned to eliminate duplicates Z: 22 43.109 2.135 0.998 0.836 0.952 0.762 CB 1.732 22 residues pruned to eliminate duplicates 213 residues left after pruning, divided into chains as follows: A: 14 B: 30 C: 72 D: 16 E: 31 F: 50 CC for partial structure against native data = 44.58 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.554, Connect. = 0.740 for dens.mod. cycle 1 = 0.306, Contrast = 0.626, Connect. = 0.763 for dens.mod. cycle 2 = 0.307, Contrast = 0.750, Connect. = 0.787 for dens.mod. cycle 3 = 0.307, Contrast = 0.756, Connect. = 0.787 for dens.mod. cycle 4 = 0.307, Contrast = 0.768, Connect. = 0.788 for dens.mod. cycle 5 = 0.307, Contrast = 0.767, Connect. = 0.789 for dens.mod. cycle 6 = 0.307, Contrast = 0.771, Connect. = 0.789 for dens.mod. cycle 7 = 0.307, Contrast = 0.769, Connect. = 0.790 for dens.mod. cycle 8 = 0.307, Contrast = 0.770, Connect. = 0.790 for dens.mod. cycle 9 = 0.307, Contrast = 0.769, Connect. = 0.791 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.21 - 4.13 - 3.60 - 3.27 - 3.03 - 2.85 - 2.70 - 2.59 - 2.46 - 2.31 0.720 0.760 0.754 0.759 0.732 0.689 0.696 0.727 0.704 0.581 0.827 0.887 0.898 0.901 0.883 0.837 0.837 0.883 0.865 0.723 N 1456 1451 1470 1437 1485 1462 1529 1339 1445 1443 Estimated mean FOM = 0.712 Pseudo-free CC = 71.87 % Best trace (cycle 2 with CC 44.81%) was saved as ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.6 - FFTs and peak-searches 7.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 334.6 - Tripeptide search 2504.9 - Chain tracing 0.0 - NCS analysis 4.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:44:25 Total time: 2853.68 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 47.81 Used memory is bytes: 3088032