null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:59:15 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: ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.ins Phases from ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.phi Native data from ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.hkl Listing output to ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.lst Phases output to ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.phs Poly-Ala trace output to ./1vmg-1.5-parrot-noncs/1vmg-1.5-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: I 41 2 2 Allowed origin shift code:110 25370 Reflections read from file ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.phi 25370 Reflections read from file ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.hkl 25370 Unique data, highest resolution = 1.460 Angstroms Anisotropic scaling: intensities multiplied by 0.000005h^2 +0.000005k^2 +0.000011l^2 +0.000000kl +0.000000hl +0.000000hk 8 Reflections with d > 1.660 and 0 in range 1.660 > d > 1.460 added Density sharpening factor set to 1.56 Fourier grid = 256 x 256 x 25 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.745 = 0.284, Contrast = 0.167, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.400, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.810, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 1.062, Connect. = 0.850 for dens.mod. cycle 4 = 0.300, Contrast = 1.194, Connect. = 0.868 for dens.mod. cycle 5 = 0.300, Contrast = 1.261, Connect. = 0.876 for dens.mod. cycle 6 = 0.300, Contrast = 1.298, Connect. = 0.880 for dens.mod. cycle 7 = 0.300, Contrast = 1.318, Connect. = 0.882 for dens.mod. cycle 8 = 0.300, Contrast = 1.331, Connect. = 0.883 for dens.mod. cycle 9 = 0.300, Contrast = 1.338, Connect. = 0.884 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 594 peaks > 0.5 sigma used to seed fragment search Space for about 166 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 91.374 2.770 1.279 0.952 1.000 0.864 CB 2.125 B: 24 96.395 2.822 1.327 0.921 0.957 0.913 CB 2.252 C: 24 107.156 2.812 1.437 0.944 1.000 0.913 C 2.258 25 residues pruned to eliminate duplicates D: 26 108.624 2.660 1.707 0.919 1.000 0.880 C 2.125 25 residues pruned to eliminate duplicates E: 25 94.855 2.702 1.337 0.937 0.958 0.917 C 2.227 25 residues pruned to eliminate duplicates F: 11 50.764 2.660 1.004 0.930 1.000 1.000 CB 2.107 11 residues pruned to eliminate duplicates G: 23 103.227 2.769 1.458 0.935 1.000 0.773 CB 2.254 23 residues pruned to eliminate duplicates H: 23 96.485 2.782 1.367 0.943 1.000 0.818 CB 2.165 23 residues pruned to eliminate duplicates I: 13 53.341 2.679 0.910 0.908 1.000 0.667 CB 2.137 13 residues pruned to eliminate duplicates J: 24 81.883 2.677 1.163 0.933 1.000 1.000 CB 2.058 24 residues pruned to eliminate duplicates K: 24 97.576 2.805 1.227 0.949 1.000 0.957 C 2.247 24 residues pruned to eliminate duplicates L: 13 59.945 2.718 1.047 0.938 1.000 0.750 C 2.162 13 residues pruned to eliminate duplicates M: 26 87.135 2.671 1.245 0.928 0.960 0.800 CB 2.121 26 residues pruned to eliminate duplicates N: 13 40.348 2.296 0.951 0.893 1.000 0.917 CA 1.867 O: 24 105.964 2.848 1.396 0.955 0.957 0.913 CA 2.326 24 residues pruned to eliminate duplicates P: 24 92.943 2.682 1.376 0.939 1.000 0.913 CB 2.113 24 residues pruned to eliminate duplicates Q: 14 66.837 2.885 1.192 0.931 1.000 0.846 CB 2.048 14 residues pruned to eliminate duplicates R: 25 95.990 2.675 1.498 0.951 0.958 0.875 C 2.109 25 residues pruned to eliminate duplicates S: 25 113.852 2.712 1.826 0.955 1.000 0.833 C 2.084 24 residues pruned to eliminate duplicates T: 15 69.211 2.735 1.324 0.909 1.000 0.857 CB 2.065 15 residues pruned to eliminate duplicates U: 24 68.396 2.651 0.852 0.937 1.000 0.913 CB 2.020 24 residues pruned to eliminate duplicates V: 25 91.875 2.658 1.370 0.923 0.958 0.917 C 2.183 25 residues pruned to eliminate duplicates W: 12 43.624 2.366 1.155 0.890 1.000 1.000 CA 1.856 12 residues pruned to eliminate duplicates X: 12 67.655 2.920 1.120 0.942 1.000 1.000 CB 2.286 13 residues pruned to eliminate duplicates Y: 25 112.072 2.721 1.693 0.950 0.958 0.708 C 2.248 25 residues pruned to eliminate duplicates Z: 12 40.544 2.381 1.097 0.861 0.909 0.909 CA 1.979 12 residues pruned to eliminate duplicates Z: 25 106.847 2.684 1.703 0.940 1.000 0.792 C 2.087 25 residues pruned to eliminate duplicates Z: 24 116.050 2.829 1.601 0.959 1.000 0.913 C 2.255 24 residues pruned to eliminate duplicates Z: 13 58.245 2.686 1.086 0.938 1.000 0.833 CB 2.087 13 residues pruned to eliminate duplicates Z: 25 88.616 2.695 1.306 0.904 0.958 0.875 C 2.164 25 residues pruned to eliminate duplicates Z: 11 27.410 2.453 1.148 0.758 0.800 0.500 CB 1.635 11 residues pruned to eliminate duplicates Z: 25 101.767 2.715 1.460 0.952 1.000 0.958 C 2.142 25 residues pruned to eliminate duplicates Z: 14 61.620 2.683 1.297 0.897 0.923 0.846 C 2.150 14 residues pruned to eliminate duplicates Z: 25 83.004 2.663 1.134 0.930 0.958 0.875 C 2.176 25 residues pruned to eliminate duplicates Z: 13 48.398 2.671 0.808 0.898 1.000 0.917 CB 2.070 13 residues pruned to eliminate duplicates Z: 7 28.033 2.496 0.722 0.893 1.000 1.000 C 1.913 6 residues pruned to eliminate duplicates Z: 24 85.920 2.661 1.497 0.933 0.957 0.870 CB 1.968 24 residues pruned to eliminate duplicates Z: 26 93.682 2.621 1.574 0.887 0.960 0.880 C 2.086 26 residues pruned to eliminate duplicates Z: 25 109.590 2.676 1.736 0.935 1.000 0.875 C 2.130 25 residues pruned to eliminate duplicates Z: 22 50.239 2.373 0.880 0.906 0.952 0.857 CB 1.836 Z: 15 64.852 2.712 1.394 0.881 0.929 0.857 CB 2.081 15 residues pruned to eliminate duplicates Z: 15 35.753 2.144 1.218 0.816 0.857 0.714 CB 1.781 15 residues pruned to eliminate duplicates Z: 24 58.417 2.636 0.541 0.942 1.000 1.000 CB 2.079 24 residues pruned to eliminate duplicates Z: 14 48.281 2.372 1.028 0.947 1.000 0.923 CA 1.924 14 residues pruned to eliminate duplicates Z: 14 48.582 2.370 1.168 0.936 1.000 1.000 CA 1.826 14 residues pruned to eliminate duplicates Z: 25 105.829 2.684 1.539 0.958 1.000 1.000 C 2.175 25 residues pruned to eliminate duplicates Z: 25 86.732 2.690 1.234 0.915 0.958 0.875 C 2.174 25 residues pruned to eliminate duplicates Z: 8 37.292 2.528 1.018 0.900 1.000 1.000 C 1.974 8 residues pruned to eliminate duplicates Z: 22 54.161 2.356 1.019 0.897 1.000 0.905 CB 1.780 22 residues pruned to eliminate duplicates Z: 25 87.976 2.691 1.253 0.922 0.958 0.875 C 2.173 25 residues pruned to eliminate duplicates Z: 25 88.507 2.741 1.274 0.909 0.917 0.833 CB 2.244 25 residues pruned to eliminate duplicates Z: 12 45.578 2.398 1.122 0.910 1.000 0.909 CA 1.915 12 residues pruned to eliminate duplicates Z: 25 91.697 2.659 1.398 0.915 0.958 0.792 C 2.165 25 residues pruned to eliminate duplicates Z: 13 41.172 2.292 1.258 0.838 0.917 0.667 CA 1.872 13 residues pruned to eliminate duplicates Z: 21 60.455 2.495 1.145 0.900 0.950 0.800 CB 1.899 21 residues pruned to eliminate duplicates Z: 11 42.279 2.550 0.904 0.919 1.000 0.800 CA 1.941 12 residues pruned to eliminate duplicates Z: 24 98.614 2.672 1.512 0.944 1.000 0.870 CB 2.122 24 residues pruned to eliminate duplicates Z: 25 96.013 2.707 1.325 0.948 1.000 1.000 C 2.151 25 residues pruned to eliminate duplicates Z: 25 112.226 2.680 1.869 0.966 1.000 0.792 C 2.033 25 residues pruned to eliminate duplicates Z: 25 89.728 2.701 1.135 0.957 1.000 1.000 C 2.179 25 residues pruned to eliminate duplicates Z: 14 50.156 2.405 1.151 0.929 1.000 1.000 CA 1.882 14 residues pruned to eliminate duplicates Z: 14 50.284 2.405 1.146 0.932 1.000 0.846 CA 1.887 14 residues pruned to eliminate duplicates Z: 12 31.743 2.180 1.183 0.827 0.909 0.818 CB 1.667 12 residues pruned to eliminate duplicates Z: 21 64.060 2.506 1.128 0.902 1.000 0.800 CB 1.916 22 residues pruned to eliminate duplicates Z: 14 39.960 2.387 0.860 0.886 0.923 0.769 CA 1.951 14 residues pruned to eliminate duplicates Z: 12 40.783 2.356 1.053 0.912 1.000 0.818 CA 1.801 12 residues pruned to eliminate duplicates Z: 26 80.927 2.591 1.074 0.921 1.000 0.880 CB 2.119 26 residues pruned to eliminate duplicates Z: 26 94.489 2.657 1.391 0.920 1.000 0.920 C 2.094 26 residues pruned to eliminate duplicates Z: 22 64.555 2.393 1.119 0.913 1.000 0.714 CB 1.966 21 residues pruned to eliminate duplicates Z: 20 48.845 2.343 0.976 0.894 0.895 0.789 CB 1.941 20 residues pruned to eliminate duplicates Z: 39 128.789 2.782 1.796 0.793 0.974 0.842 CB 2.134 35 residues pruned to eliminate duplicates Z: 25 107.467 2.650 1.740 0.948 1.000 0.917 C 2.086 25 residues pruned to eliminate duplicates Z: 13 48.899 2.504 1.144 0.925 0.917 0.917 CB 2.013 13 residues pruned to eliminate duplicates Z: 10 25.570 2.262 0.866 0.819 1.000 0.778 CB 1.530 10 residues pruned to eliminate duplicates Z: 24 93.820 2.839 1.189 0.939 0.957 0.826 CB 2.288 24 residues pruned to eliminate duplicates Z: 25 80.212 2.711 1.081 0.916 0.958 0.958 C 2.138 25 residues pruned to eliminate duplicates Z: 12 40.954 2.341 1.260 0.845 0.909 0.727 CA 1.909 13 residues pruned to eliminate duplicates Z: 14 52.835 2.282 1.482 0.931 1.000 0.846 CB 1.808 14 residues pruned to eliminate duplicates Z: 10 32.465 2.257 0.911 0.853 1.000 0.889 C 1.854 10 residues pruned to eliminate duplicates Z: 11 18.341 1.994 0.491 0.890 1.000 0.800 CB 1.404 11 residues pruned to eliminate duplicates Z: 21 38.956 2.241 0.978 0.851 0.900 0.600 CB 1.616 21 residues pruned to eliminate duplicates Z: 26 79.517 2.625 1.177 0.891 0.960 0.920 CB 2.084 26 residues pruned to eliminate duplicates Z: 14 54.973 2.423 1.609 0.881 0.923 0.615 C 1.892 14 residues pruned to eliminate duplicates Z: 20 55.649 2.475 1.055 0.872 1.000 0.737 CB 1.830 20 residues pruned to eliminate duplicates Z: 25 86.720 2.695 1.092 0.943 1.000 1.000 C 2.176 25 residues pruned to eliminate duplicates Z: 13 39.110 2.237 1.496 0.803 0.833 0.667 CA 1.862 12 residues pruned to eliminate duplicates Z: 24 49.930 2.430 0.848 0.743 0.957 0.913 CB 1.950 21 residues pruned to eliminate duplicates Z: 9 35.986 2.453 1.046 0.805 1.000 0.875 CB 1.942 10 residues pruned to eliminate duplicates Z: 25 99.123 2.657 1.554 0.955 1.000 0.833 C 2.048 25 residues pruned to eliminate duplicates Z: 7 11.321 1.818 1.136 0.533 1.000 0.667 CA 1.152 7 residues pruned to eliminate duplicates Z: 85 162.018 2.721 1.341 0.810 0.976 0.905 CB 2.171 91 residues pruned to eliminate duplicates Z: 25 112.639 2.663 1.863 0.956 1.000 0.917 C 2.072 25 residues pruned to eliminate duplicates Z: 22 50.461 2.349 0.824 0.886 0.952 0.857 CB 1.947 22 residues pruned to eliminate duplicates Z: 27 54.154 2.469 1.317 0.676 0.808 0.692 CB 1.954 27 residues pruned to eliminate duplicates Z: 23 85.743 2.745 1.183 0.932 0.955 0.864 C 2.233 23 residues pruned to eliminate duplicates Z: 68 119.203 2.560 1.510 0.697 0.925 0.701 CB 2.045 68 residues pruned to eliminate duplicates Z: 23 67.798 2.522 1.055 0.852 1.000 0.818 CB 2.063 23 residues pruned to eliminate duplicates Z: 6 5.364 1.364 0.594 0.598 0.800 0.600 C 1.256 Z: 24 78.714 2.638 1.111 0.885 1.000 0.870 CB 2.129 24 residues pruned to eliminate duplicates Z: 34 66.733 2.460 1.227 0.685 0.939 0.667 CB 1.905 34 residues pruned to eliminate duplicates Z: 7 9.155 1.982 0.862 0.544 0.833 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 49 134.783 2.693 1.749 0.772 0.979 0.812 CB 2.110 55 residues pruned to eliminate duplicates Z: 10 29.987 2.205 1.171 0.892 0.889 0.778 CB 1.687 10 residues pruned to eliminate duplicates Z: 24 100.785 2.796 1.624 0.782 1.000 0.913 CB 2.234 24 residues pruned to eliminate duplicates Z: 11 31.888 2.230 1.300 0.591 1.000 0.900 CB 1.803 11 residues pruned to eliminate duplicates Z: 56 126.499 2.726 1.460 0.739 0.945 0.855 CB 2.172 56 residues pruned to eliminate duplicates Z: 27 58.305 2.550 1.424 0.568 0.923 0.615 CA 1.876 27 residues pruned to eliminate duplicates Z: 15 51.936 2.447 1.527 0.670 1.000 0.786 CA 1.918 13 residues pruned to eliminate duplicates Z: 55 144.224 2.756 1.512 0.783 1.000 0.833 CB 2.209 55 residues pruned to eliminate duplicates Z: 13 27.925 2.215 0.727 0.805 0.917 0.667 CA 1.762 13 residues pruned to eliminate duplicates Z: 48 121.937 2.725 1.399 0.813 0.957 0.894 CB 2.163 48 residues pruned to eliminate duplicates Z: 17 52.002 2.438 1.376 0.706 0.938 0.812 CA 1.985 17 residues pruned to eliminate duplicates Z: 35 91.182 2.655 1.163 0.855 0.971 0.824 CB 2.070 35 residues pruned to eliminate duplicates Z: 13 48.274 2.427 1.570 0.750 0.917 0.833 CB 1.949 13 residues pruned to eliminate duplicates Z: 28 96.975 2.709 1.688 0.743 0.963 0.852 CA 2.141 28 residues pruned to eliminate duplicates Z: 23 66.245 2.565 1.455 0.719 0.909 0.773 CB 2.024 23 residues pruned to eliminate duplicates Z: 8 33.301 2.635 1.064 0.819 0.857 0.857 C 2.048 8 residues pruned to eliminate duplicates Z: 29 114.276 2.744 1.707 0.824 1.000 0.786 CB 2.196 29 residues pruned to eliminate duplicates Z: 77 158.232 2.688 1.690 0.735 0.947 0.789 CB 2.145 77 residues pruned to eliminate duplicates Z: 24 90.915 2.733 1.659 0.753 0.957 0.826 CA 2.176 24 residues pruned to eliminate duplicates Z: 11 29.126 2.268 0.981 0.609 1.000 0.900 CA 1.849 11 residues pruned to eliminate duplicates Z: 7 31.766 2.520 1.104 0.838 1.000 0.500 CA 1.828 7 residues pruned to eliminate duplicates Z: 24 99.102 2.565 1.718 0.943 1.000 0.696 CB 2.054 24 residues pruned to eliminate duplicates Z: 8 7.745 2.026 0.417 0.331 1.000 0.714 CA 1.227 8 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 84 CC for partial structure against native data = 54.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.901, Connect. = 0.845 for dens.mod. cycle 1 = 0.300, Contrast = 1.032, Connect. = 0.867 for dens.mod. cycle 2 = 0.300, Contrast = 1.233, Connect. = 0.879 for dens.mod. cycle 3 = 0.300, Contrast = 1.276, Connect. = 0.881 for dens.mod. cycle 4 = 0.300, Contrast = 1.308, Connect. = 0.882 for dens.mod. cycle 5 = 0.300, Contrast = 1.323, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.334, Connect. = 0.883 for dens.mod. cycle 7 = 0.300, Contrast = 1.341, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.345, Connect. = 0.884 for dens.mod. cycle 9 = 0.300, Contrast = 1.347, Connect. = 0.884 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 605 peaks > 0.5 sigma used to seed fragment search Space for about 166 unique residues taking solvent into account 141 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 40.467 2.670 1.030 0.820 0.889 0.778 C 2.121 B: 14 68.797 2.752 1.453 0.934 0.923 0.769 C 2.135 C: 25 102.080 2.792 1.421 0.931 0.958 0.833 C 2.248 D: 23 97.761 2.739 1.506 0.930 0.955 0.818 CB 2.224 24 residues pruned to eliminate duplicates E: 24 115.381 2.870 1.459 0.956 1.000 1.000 C 2.341 25 residues pruned to eliminate duplicates F: 14 45.161 2.496 1.115 0.866 0.846 0.615 C 2.052 14 residues pruned to eliminate duplicates G: 13 49.565 2.713 0.845 0.912 0.917 0.917 C 2.208 13 residues pruned to eliminate duplicates H: 23 95.865 2.844 1.139 0.933 1.000 1.000 C 2.344 23 residues pruned to eliminate duplicates I: 25 108.500 2.768 1.487 0.953 1.000 0.958 C 2.213 25 residues pruned to eliminate duplicates J: 25 90.717 2.716 1.261 0.904 0.958 0.917 C 2.242 25 residues pruned to eliminate duplicates K: 13 60.210 2.749 1.293 0.917 0.917 0.917 C 2.123 13 residues pruned to eliminate duplicates L: 24 103.937 2.830 1.314 0.950 1.000 0.870 C 2.282 24 residues pruned to eliminate duplicates M: 24 103.964 2.724 1.521 0.954 1.000 0.870 CB 2.171 23 residues pruned to eliminate duplicates N: 23 73.215 2.780 0.806 0.942 0.955 0.909 CB 2.259 23 residues pruned to eliminate duplicates O: 25 97.506 2.730 1.262 0.956 1.000 0.875 C 2.213 25 residues pruned to eliminate duplicates P: 11 39.270 2.363 0.981 0.883 1.000 1.000 C 1.919 Q: 24 98.340 2.868 1.177 0.942 0.957 0.826 C 2.382 24 residues pruned to eliminate duplicates R: 24 90.599 2.716 1.423 0.918 0.957 0.696 CB 2.117 24 residues pruned to eliminate duplicates S: 25 106.857 2.763 1.759 0.915 0.958 0.875 C 2.110 25 residues pruned to eliminate duplicates T: 25 112.154 2.730 1.844 0.928 0.958 0.875 C 2.155 24 residues pruned to eliminate duplicates U: 11 50.833 2.509 1.355 0.846 1.000 0.700 CA 2.022 11 residues pruned to eliminate duplicates V: 15 49.973 2.584 0.865 0.922 0.929 0.857 CB 2.099 15 residues pruned to eliminate duplicates W: 25 99.473 2.743 1.355 0.952 1.000 0.917 C 2.165 25 residues pruned to eliminate duplicates X: 15 75.153 2.609 1.693 0.950 1.000 0.714 C 1.971 15 residues pruned to eliminate duplicates Y: 25 100.122 2.745 1.375 0.932 1.000 0.958 C 2.189 25 residues pruned to eliminate duplicates Z: 11 43.610 2.527 1.069 0.896 1.000 1.000 CA 1.888 11 residues pruned to eliminate duplicates Z: 25 102.524 2.716 1.615 0.908 0.958 0.875 C 2.184 25 residues pruned to eliminate duplicates Z: 24 109.714 2.853 1.452 0.936 1.000 0.957 C 2.277 24 residues pruned to eliminate duplicates Z: 14 47.800 2.683 0.613 0.928 1.000 0.923 CB 2.146 14 residues pruned to eliminate duplicates Z: 24 110.168 2.892 1.369 0.957 1.000 1.000 C 2.302 24 residues pruned to eliminate duplicates Z: 25 101.341 2.751 1.416 0.935 0.958 0.917 C 2.264 25 residues pruned to eliminate duplicates Z: 24 116.951 2.893 1.495 0.968 1.000 1.000 C 2.302 24 residues pruned to eliminate duplicates Z: 25 85.036 2.744 0.938 0.953 1.000 0.958 C 2.246 25 residues pruned to eliminate duplicates Z: 21 58.074 2.503 0.958 0.916 0.950 0.850 CB 1.970 Z: 25 106.783 2.739 1.528 0.936 1.000 0.917 C 2.192 25 residues pruned to eliminate duplicates Z: 9 41.898 2.608 0.993 0.895 1.000 0.625 C 2.044 9 residues pruned to eliminate duplicates Z: 11 47.416 2.531 1.229 0.888 1.000 1.000 CA 1.915 11 residues pruned to eliminate duplicates Z: 14 41.386 2.348 0.895 0.906 1.000 0.769 CA 1.835 14 residues pruned to eliminate duplicates Z: 13 65.591 2.734 1.503 0.925 0.917 0.750 C 2.119 13 residues pruned to eliminate duplicates Z: 12 45.120 2.421 1.278 0.853 0.909 0.727 CA 2.006 12 residues pruned to eliminate duplicates Z: 20 78.194 2.659 1.278 0.894 1.000 0.842 CB 2.125 21 residues pruned to eliminate duplicates Z: 21 59.017 2.525 0.878 0.921 1.000 0.850 CB 1.959 21 residues pruned to eliminate duplicates Z: 12 45.040 2.428 1.442 0.886 1.000 0.545 CB 1.653 12 residues pruned to eliminate duplicates Z: 12 42.912 2.546 0.727 0.933 1.000 1.000 CB 2.054 12 residues pruned to eliminate duplicates Z: 24 66.569 2.703 0.666 0.925 1.000 1.000 CB 2.163 24 residues pruned to eliminate duplicates Z: 21 57.071 2.474 0.974 0.920 0.950 0.900 CB 1.936 21 residues pruned to eliminate duplicates Z: 25 106.747 2.785 1.385 0.945 1.000 0.917 C 2.271 25 residues pruned to eliminate duplicates Z: 11 46.326 2.529 1.144 0.916 1.000 0.800 CA 1.908 11 residues pruned to eliminate duplicates Z: 25 89.216 2.723 1.197 0.904 0.958 0.917 C 2.262 25 residues pruned to eliminate duplicates Z: 17 40.267 2.330 1.052 0.864 0.875 0.812 C 1.764 17 residues pruned to eliminate duplicates Z: 11 37.817 2.560 0.746 0.922 1.000 0.800 CA 1.881 11 residues pruned to eliminate duplicates Z: 12 42.397 2.273 1.420 0.890 0.909 0.909 C 1.839 12 residues pruned to eliminate duplicates Z: 11 53.090 2.575 1.335 0.913 1.000 0.800 CA 1.975 11 residues pruned to eliminate duplicates Z: 24 95.752 2.867 1.058 0.956 1.000 1.000 C 2.325 25 residues pruned to eliminate duplicates Z: 25 92.141 2.758 1.319 0.899 0.958 0.875 C 2.193 25 residues pruned to eliminate duplicates Z: 14 47.297 2.410 0.920 0.939 1.000 0.846 CA 1.970 14 residues pruned to eliminate duplicates Z: 12 48.852 2.583 1.058 0.931 0.909 0.636 CB 2.129 12 residues pruned to eliminate duplicates Z: 26 94.414 2.720 1.276 0.916 0.960 0.800 C 2.244 26 residues pruned to eliminate duplicates Z: 15 63.287 2.953 0.843 0.941 1.000 1.000 CB 2.156 15 residues pruned to eliminate duplicates Z: 24 104.651 2.730 1.596 0.959 1.000 0.783 CB 2.110 24 residues pruned to eliminate duplicates Z: 22 63.140 2.424 1.184 0.906 1.000 0.762 CB 1.850 22 residues pruned to eliminate duplicates Z: 25 116.593 2.701 1.864 0.968 1.000 0.750 C 2.096 25 residues pruned to eliminate duplicates Z: 24 99.978 2.796 1.270 0.941 1.000 0.870 CB 2.279 24 residues pruned to eliminate duplicates Z: 12 39.997 2.406 1.135 0.868 0.909 0.909 CA 1.887 12 residues pruned to eliminate duplicates Z: 24 78.827 2.676 1.353 0.868 0.957 0.826 CB 1.994 24 residues pruned to eliminate duplicates Z: 22 54.921 2.395 1.030 0.892 0.905 0.762 CB 1.958 22 residues pruned to eliminate duplicates Z: 10 48.824 2.681 1.157 0.903 1.000 0.778 CA 2.005 11 residues pruned to eliminate duplicates Z: 8 47.237 2.913 0.775 0.910 1.000 1.000 CA 2.448 8 residues pruned to eliminate duplicates Z: 11 20.950 1.947 0.870 0.731 0.900 0.800 C 1.642 11 residues pruned to eliminate duplicates Z: 83 150.188 2.641 1.489 0.749 0.963 0.671 CB 2.097 81 residues pruned to eliminate duplicates Z: 24 76.676 2.664 1.331 0.883 0.957 0.783 CB 1.946 24 residues pruned to eliminate duplicates Z: 25 84.883 2.778 1.034 0.924 0.958 0.958 C 2.247 25 residues pruned to eliminate duplicates Z: 15 41.441 2.282 1.151 0.847 0.929 0.714 CB 1.804 15 residues pruned to eliminate duplicates Z: 14 46.429 2.419 1.025 0.934 0.923 0.923 CA 1.985 14 residues pruned to eliminate duplicates Z: 24 126.631 2.842 1.819 0.955 1.000 0.696 C 2.264 24 residues pruned to eliminate duplicates Z: 26 86.922 2.673 1.236 0.903 0.960 0.880 C 2.160 26 residues pruned to eliminate duplicates Z: 11 33.549 2.146 1.144 0.826 1.000 0.800 C 1.739 11 residues pruned to eliminate duplicates Z: 21 40.401 2.248 0.840 0.903 0.900 0.850 CB 1.730 21 residues pruned to eliminate duplicates Z: 14 58.670 2.411 1.381 0.948 1.000 0.769 CA 1.958 14 residues pruned to eliminate duplicates Z: 12 39.632 2.404 1.139 0.867 0.909 0.636 CA 1.870 12 residues pruned to eliminate duplicates Z: 21 51.901 2.398 1.002 0.874 0.950 0.750 CB 1.851 21 residues pruned to eliminate duplicates Z: 11 25.434 2.114 0.832 0.861 1.000 0.800 CB 1.526 11 residues pruned to eliminate duplicates Z: 15 49.542 2.865 0.552 0.941 1.000 1.000 CB 2.066 15 residues pruned to eliminate duplicates Z: 13 47.434 2.527 0.838 0.940 1.000 1.000 CB 2.047 13 residues pruned to eliminate duplicates Z: 12 43.163 2.246 1.579 0.855 1.000 0.909 C 1.658 12 residues pruned to eliminate duplicates Z: 24 90.349 2.684 1.329 0.942 0.957 0.783 C 2.185 24 residues pruned to eliminate duplicates Z: 17 44.059 2.353 1.213 0.749 0.875 0.812 C 1.936 17 residues pruned to eliminate duplicates Z: 10 14.298 2.171 0.176 0.861 0.889 0.667 CB 1.543 10 residues pruned to eliminate duplicates Z: 6 10.898 1.919 1.442 0.380 0.800 0.600 O 1.477 6 residues pruned to eliminate duplicates Z: 20 44.628 2.332 1.018 0.915 0.947 0.632 CB 1.623 20 residues pruned to eliminate duplicates Z: 60 112.202 2.638 1.545 0.719 0.915 0.746 CB 1.950 60 residues pruned to eliminate duplicates Z: 23 96.983 2.839 1.216 0.938 1.000 0.864 CB 2.285 23 residues pruned to eliminate duplicates Z: 21 49.157 2.480 0.869 0.865 0.900 0.800 CB 1.931 21 residues pruned to eliminate duplicates Z: 10 20.778 2.110 0.747 0.860 1.000 0.778 CB 1.381 10 residues pruned to eliminate duplicates Z: 20 42.678 2.378 1.027 0.907 0.842 0.789 CB 1.715 20 residues pruned to eliminate duplicates Z: 26 93.123 2.659 1.367 0.908 1.000 0.800 C 2.102 26 residues pruned to eliminate duplicates Z: 18 70.449 2.618 1.448 0.892 0.941 0.824 C 2.035 18 residues pruned to eliminate duplicates Z: 22 44.611 2.242 0.997 0.869 0.905 0.714 CB 1.756 22 residues pruned to eliminate duplicates Z: 20 38.630 2.333 1.076 0.681 0.895 0.684 CB 1.732 20 residues pruned to eliminate duplicates Z: 22 50.700 2.374 1.057 0.859 0.905 0.667 CB 1.843 22 residues pruned to eliminate duplicates Z: 51 132.588 2.688 1.648 0.759 0.960 0.800 C 2.179 51 residues pruned to eliminate duplicates Z: 10 27.833 2.433 0.923 0.844 0.778 0.778 C 1.897 10 residues pruned to eliminate duplicates Z: 6 8.699 2.007 0.261 0.650 1.000 0.800 CA 1.336 6 residues pruned to eliminate duplicates Z: 39 130.654 2.771 1.787 0.791 0.974 0.842 CB 2.183 39 residues pruned to eliminate duplicates Z: 38 125.225 2.783 1.673 0.782 0.946 0.838 CB 2.282 38 residues pruned to eliminate duplicates Z: 25 92.204 2.726 1.428 0.782 1.000 0.958 CB 2.217 25 residues pruned to eliminate duplicates Z: 23 68.509 2.539 1.158 0.834 0.955 0.909 C 2.095 23 residues pruned to eliminate duplicates Z: 11 31.428 2.243 1.218 0.613 1.000 0.800 CA 1.794 11 residues pruned to eliminate duplicates Z: 32 90.685 2.729 1.531 0.686 0.903 0.839 CA 2.201 32 residues pruned to eliminate duplicates Z: 29 117.559 2.772 1.745 0.819 1.000 0.857 CA 2.212 29 residues pruned to eliminate duplicates Z: 35 80.237 2.569 1.189 0.758 0.941 0.824 CB 2.067 34 residues pruned to eliminate duplicates Z: 18 34.583 2.185 1.282 0.560 0.882 0.588 CA 1.799 18 residues pruned to eliminate duplicates Z: 43 118.505 2.682 1.479 0.813 1.000 0.833 CB 2.095 43 residues pruned to eliminate duplicates Z: 24 110.203 2.679 1.672 0.952 1.000 0.870 C 2.211 24 residues pruned to eliminate duplicates Z: 32 64.504 2.466 1.184 0.673 0.968 0.774 CB 1.895 32 residues pruned to eliminate duplicates Z: 21 87.934 2.784 1.669 0.717 0.950 0.700 CA 2.288 21 residues pruned to eliminate duplicates Z: 25 92.189 2.683 1.297 0.955 1.000 0.917 CB 2.098 25 residues pruned to eliminate duplicates Z: 13 50.061 2.515 1.121 0.943 1.000 0.833 CB 1.878 13 residues pruned to eliminate duplicates Z: 25 77.711 2.604 1.274 0.895 0.875 0.792 CA 2.194 25 residues pruned to eliminate duplicates Z: 36 69.707 2.482 1.195 0.682 0.943 0.800 CB 1.941 36 residues pruned to eliminate duplicates Z: 58 152.156 2.786 1.480 0.780 0.982 0.842 C 2.319 58 residues pruned to eliminate duplicates Z: 32 77.573 2.613 1.277 0.752 0.903 0.839 CB 2.070 32 residues pruned to eliminate duplicates Z: 19 56.451 2.470 1.320 0.726 1.000 0.778 CA 1.895 19 residues pruned to eliminate duplicates Z: 21 79.483 2.773 1.495 0.709 0.950 0.850 CB 2.237 21 residues pruned to eliminate duplicates Z: 6 15.923 2.363 0.893 0.592 1.000 0.800 CA 1.458 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 50.817 2.458 0.784 0.763 0.957 0.870 CB 2.000 24 residues pruned to eliminate duplicates Z: 16 46.794 2.361 1.065 0.783 1.000 1.000 C 1.931 16 residues pruned to eliminate duplicates Z: 18 44.888 2.359 1.145 0.727 0.882 0.824 CA 1.988 18 residues pruned to eliminate duplicates Z: 18 49.891 2.408 1.062 0.738 1.000 0.882 CA 1.968 18 residues pruned to eliminate duplicates Z: 25 65.331 2.504 1.201 0.789 0.958 0.833 CB 1.958 25 residues pruned to eliminate duplicates Z: 14 43.635 2.409 0.964 0.940 0.923 0.923 CA 1.923 14 residues pruned to eliminate duplicates Z: 17 57.726 2.450 1.268 0.751 1.000 0.875 CB 2.076 17 residues pruned to eliminate duplicates Z: 22 59.301 2.398 1.081 0.879 0.952 0.762 CB 1.974 22 residues pruned to eliminate duplicates Z: 20 47.648 2.369 1.176 0.733 0.895 0.789 CB 1.922 20 residues pruned to eliminate duplicates Z: 18 52.743 2.399 1.163 0.757 1.000 0.941 CB 1.961 18 residues pruned to eliminate duplicates Z: 14 48.156 2.365 1.014 0.934 1.000 0.846 CB 1.955 14 residues pruned to eliminate duplicates Z: 37 86.363 2.692 1.170 0.797 0.917 0.806 CB 2.072 37 residues pruned to eliminate duplicates Z: 22 65.503 2.427 1.164 0.877 0.952 0.952 CB 2.076 22 residues pruned to eliminate duplicates Z: 24 72.128 2.542 1.180 0.822 1.000 0.957 CB 2.054 23 residues pruned to eliminate duplicates Z: 11 38.303 2.130 1.417 0.823 1.000 0.800 CB 1.779 11 residues pruned to eliminate duplicates Z: 24 58.132 2.476 1.189 0.744 0.913 0.870 CB 1.969 24 residues pruned to eliminate duplicates Z: 83 147.114 2.720 1.265 0.763 0.963 0.805 CB 2.166 83 residues pruned to eliminate duplicates Z: 10 23.262 2.200 1.149 0.795 0.889 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 84 165.732 2.787 1.270 0.804 0.988 0.880 CB 2.233 85 residues pruned to eliminate duplicates Z: 11 19.165 1.931 0.833 0.824 0.900 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 25 53.485 2.460 1.188 0.706 0.875 0.792 CB 1.922 25 residues pruned to eliminate duplicates Z: 70 153.938 2.828 1.275 0.804 0.986 0.855 CB 2.241 70 residues pruned to eliminate duplicates Z: 23 58.411 2.652 0.984 0.832 0.955 0.818 CB 1.861 23 residues pruned to eliminate duplicates Z: 31 68.792 2.549 1.069 0.764 0.967 0.733 CB 1.948 31 residues pruned to eliminate duplicates Z: 69 138.818 2.723 1.388 0.743 0.956 0.794 CB 2.178 69 residues pruned to eliminate duplicates Z: 62 150.296 2.816 1.379 0.788 0.984 0.836 CB 2.266 62 residues pruned to eliminate duplicates Z: 69 159.514 2.795 1.442 0.792 0.971 0.868 CB 2.260 67 residues pruned to eliminate duplicates Z: 24 58.369 2.672 0.568 0.915 0.957 0.783 CB 2.147 24 residues pruned to eliminate duplicates Z: 9 41.686 2.694 1.108 0.794 1.000 1.000 CB 2.005 9 residues pruned to eliminate duplicates Z: 34 67.830 2.481 1.203 0.715 0.939 0.788 CB 1.893 34 residues pruned to eliminate duplicates Z: 62 162.094 2.832 1.461 0.798 1.000 0.852 CB 2.295 62 residues pruned to eliminate duplicates Z: 85 163.450 2.740 1.338 0.789 0.988 0.833 CB 2.187 85 residues pruned to eliminate duplicates Z: 61 149.302 2.828 1.312 0.809 0.967 0.867 CB 2.331 61 residues pruned to eliminate duplicates Z: 60 155.554 2.854 1.392 0.808 0.983 0.898 CB 2.307 60 residues pruned to eliminate duplicates Z: 61 153.411 2.869 1.363 0.806 0.967 0.883 CB 2.314 61 residues pruned to eliminate duplicates Z: 70 140.037 2.721 1.418 0.759 0.957 0.797 CB 2.128 70 residues pruned to eliminate duplicates Z: 49 136.051 2.807 1.470 0.752 0.979 0.875 CB 2.310 49 residues pruned to eliminate duplicates Z: 50 128.927 2.735 1.479 0.728 0.980 0.776 C 2.259 50 residues pruned to eliminate duplicates Z: 81 134.372 2.630 1.272 0.702 0.988 0.762 CB 2.117 81 residues pruned to eliminate duplicates Z: 49 125.740 2.762 1.330 0.753 0.979 0.833 CB 2.298 49 residues pruned to eliminate duplicates Z: 85 169.501 2.728 1.473 0.785 0.988 0.833 CB 2.159 85 residues pruned to eliminate duplicates Z: 50 136.044 2.784 1.464 0.755 1.000 0.857 CB 2.258 50 residues pruned to eliminate duplicates Z: 51 133.941 2.772 1.539 0.732 0.960 0.780 C 2.276 51 residues pruned to eliminate duplicates Z: 48 137.892 2.802 1.444 0.777 1.000 0.809 CB 2.299 48 residues pruned to eliminate duplicates Z: 49 150.008 2.824 1.606 0.765 1.000 0.875 CB 2.326 49 residues pruned to eliminate duplicates Z: 70 126.130 2.656 1.419 0.718 0.942 0.754 CB 2.061 70 residues pruned to eliminate duplicates Z: 49 135.979 2.808 1.459 0.767 0.979 0.875 CB 2.290 49 residues pruned to eliminate duplicates Z: 49 134.889 2.782 1.532 0.748 0.958 0.854 C 2.311 49 residues pruned to eliminate duplicates Z: 47 143.700 2.846 1.588 0.756 0.978 0.870 C 2.341 47 residues pruned to eliminate duplicates Z: 60 151.845 2.802 1.571 0.742 0.966 0.797 C 2.287 60 residues pruned to eliminate duplicates Z: 48 134.761 2.778 1.529 0.746 0.979 0.830 C 2.295 48 residues pruned to eliminate duplicates Z: 62 138.233 2.732 1.411 0.737 0.967 0.836 CB 2.246 62 residues pruned to eliminate duplicates Z: 49 138.059 2.795 1.473 0.760 1.000 0.875 CB 2.288 49 residues pruned to eliminate duplicates Z: 50 128.064 2.753 1.460 0.735 0.959 0.857 CB 2.281 50 residues pruned to eliminate duplicates Z: 64 153.344 2.782 1.463 0.784 0.984 0.810 CB 2.231 64 residues pruned to eliminate duplicates Z: 49 141.926 2.797 1.499 0.758 1.000 0.854 CB 2.329 49 residues pruned to eliminate duplicates Z: 61 170.975 2.833 1.648 0.802 0.983 0.833 CB 2.299 61 residues pruned to eliminate duplicates Z: 84 169.656 2.752 1.492 0.785 0.964 0.819 CB 2.192 83 residues pruned to eliminate duplicates Z: 25 104.647 2.761 1.410 0.948 1.000 1.000 C 2.217 25 residues pruned to eliminate duplicates Z: 53 125.358 2.714 1.508 0.698 0.942 0.788 CB 2.262 53 residues pruned to eliminate duplicates Z: 48 150.836 2.807 1.661 0.765 1.000 0.830 CB 2.329 48 residues pruned to eliminate duplicates Z: 49 140.359 2.784 1.668 0.770 0.958 0.875 CB 2.242 49 residues pruned to eliminate duplicates Z: 63 168.251 2.783 1.686 0.796 1.000 0.823 CB 2.206 63 residues pruned to eliminate duplicates Z: 48 144.261 2.817 1.590 0.759 0.979 0.787 C 2.341 48 residues pruned to eliminate duplicates Z: 62 147.085 2.723 1.633 0.740 0.951 0.820 CB 2.227 62 residues pruned to eliminate duplicates Z: 77 139.840 2.632 1.533 0.679 0.934 0.684 CB 2.186 77 residues pruned to eliminate duplicates Z: 49 146.268 2.783 1.643 0.768 1.000 0.833 CB 2.263 49 residues pruned to eliminate duplicates Z: 49 153.581 2.791 1.792 0.775 0.979 0.833 CB 2.278 49 residues pruned to eliminate duplicates Z: 29 114.711 2.763 1.840 0.803 0.964 0.714 C 2.199 29 residues pruned to eliminate duplicates Z: 60 131.121 2.662 1.588 0.680 0.966 0.729 CB 2.173 60 residues pruned to eliminate duplicates Z: 63 154.220 2.729 1.658 0.782 0.984 0.823 CB 2.141 63 residues pruned to eliminate duplicates Z: 49 140.200 2.766 1.683 0.751 0.958 0.729 CB 2.274 49 residues pruned to eliminate duplicates Z: 49 151.703 2.788 1.746 0.763 1.000 0.771 CB 2.265 49 residues pruned to eliminate duplicates Z: 16 55.349 2.534 1.510 0.642 0.933 0.533 CB 2.107 16 residues pruned to eliminate duplicates Z: 84 167.169 2.687 1.585 0.744 0.976 0.807 CB 2.176 84 residues pruned to eliminate duplicates Z: 69 157.868 2.716 1.628 0.740 0.985 0.809 CB 2.197 69 residues pruned to eliminate duplicates Z: 47 159.541 2.856 1.735 0.779 1.000 0.848 CB 2.354 47 residues pruned to eliminate duplicates Z: 19 46.972 2.336 1.479 0.492 0.944 0.611 C 2.041 19 residues pruned to eliminate duplicates Z: 50 141.186 2.724 1.808 0.726 0.959 0.796 CB 2.243 50 residues pruned to eliminate duplicates Z: 50 146.680 2.769 1.733 0.751 0.980 0.735 CB 2.260 50 residues pruned to eliminate duplicates Z: 8 4.021 1.717 0.466 0.333 0.571 0.286 CB 1.268 8 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 84 CC for partial structure against native data = 53.93 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.886, Connect. = 0.838 for dens.mod. cycle 1 = 0.300, Contrast = 1.018, Connect. = 0.863 for dens.mod. cycle 2 = 0.300, Contrast = 1.225, Connect. = 0.877 for dens.mod. cycle 3 = 0.300, Contrast = 1.271, Connect. = 0.880 for dens.mod. cycle 4 = 0.300, Contrast = 1.305, Connect. = 0.881 for dens.mod. cycle 5 = 0.300, Contrast = 1.321, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.333, Connect. = 0.883 for dens.mod. cycle 7 = 0.300, Contrast = 1.340, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.344, Connect. = 0.883 for dens.mod. cycle 9 = 0.300, Contrast = 1.347, Connect. = 0.884 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 611 peaks > 0.5 sigma used to seed fragment search Space for about 166 unique residues taking solvent into account 144 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 54.228 2.693 0.971 0.896 1.000 0.909 CB 2.207 B: 10 45.534 2.630 0.858 0.895 1.000 0.889 C 2.227 C: 24 99.225 2.867 1.142 0.945 1.000 0.957 C 2.332 D: 10 31.250 2.539 0.738 0.820 0.889 0.778 CA 2.012 10 residues pruned to eliminate duplicates E: 13 68.860 2.725 1.385 0.937 1.000 0.833 CB 2.128 12 residues pruned to eliminate duplicates F: 12 61.032 2.688 1.333 0.896 1.000 0.727 C 2.102 12 residues pruned to eliminate duplicates G: 14 73.603 2.810 1.515 0.937 0.923 0.923 C 2.178 13 residues pruned to eliminate duplicates H: 25 102.898 2.739 1.389 0.952 1.000 0.917 C 2.211 24 residues pruned to eliminate duplicates I: 26 97.202 2.698 1.374 0.911 1.000 0.840 C 2.152 26 residues pruned to eliminate duplicates J: 23 84.673 2.807 1.000 0.953 1.000 0.955 CB 2.213 24 residues pruned to eliminate duplicates K: 26 98.223 2.693 1.568 0.903 0.920 0.880 CB 2.200 26 residues pruned to eliminate duplicates L: 24 122.095 2.878 1.630 0.951 1.000 0.957 C 2.318 25 residues pruned to eliminate duplicates M: 23 103.895 2.777 1.551 0.942 0.955 0.818 CB 2.271 23 residues pruned to eliminate duplicates N: 25 94.117 2.761 1.160 0.954 1.000 0.958 C 2.215 25 residues pruned to eliminate duplicates O: 25 95.984 2.764 1.262 0.910 1.000 0.958 C 2.223 25 residues pruned to eliminate duplicates P: 14 65.295 2.760 1.088 0.938 1.000 0.846 C 2.186 14 residues pruned to eliminate duplicates Q: 25 102.113 2.753 1.585 0.925 0.958 0.750 C 2.145 25 residues pruned to eliminate duplicates R: 12 40.011 2.439 1.048 0.877 0.909 0.909 CA 1.930 S: 24 95.763 2.831 1.251 0.922 0.957 0.913 C 2.304 24 residues pruned to eliminate duplicates T: 25 92.447 2.671 1.233 0.933 1.000 1.000 C 2.208 25 residues pruned to eliminate duplicates U: 24 100.237 2.738 1.485 0.940 1.000 0.957 CB 2.134 24 residues pruned to eliminate duplicates V: 26 85.136 2.695 1.190 0.917 0.960 0.840 C 2.121 26 residues pruned to eliminate duplicates W: 23 109.000 2.822 1.524 0.954 1.000 0.909 CB 2.244 23 residues pruned to eliminate duplicates X: 15 46.380 2.552 0.985 0.878 0.929 0.643 CB 1.912 15 residues pruned to eliminate duplicates Y: 25 106.200 2.755 1.729 0.914 0.958 0.708 C 2.128 25 residues pruned to eliminate duplicates Z: 14 50.571 2.562 1.503 0.869 0.846 0.692 C 1.888 14 residues pruned to eliminate duplicates Z: 24 117.046 2.847 1.613 0.947 1.000 0.870 C 2.268 24 residues pruned to eliminate duplicates Z: 12 48.594 2.444 1.443 0.858 0.909 0.818 CA 1.988 12 residues pruned to eliminate duplicates Z: 12 38.208 2.413 0.859 0.871 1.000 0.909 CA 1.874 12 residues pruned to eliminate duplicates Z: 25 114.783 2.758 1.692 0.959 1.000 1.000 C 2.163 25 residues pruned to eliminate duplicates Z: 13 52.555 2.737 0.984 0.921 0.917 0.917 C 2.146 13 residues pruned to eliminate duplicates Z: 25 106.481 2.730 1.553 0.948 1.000 0.917 C 2.154 25 residues pruned to eliminate duplicates Z: 26 95.215 2.665 1.383 0.921 0.960 0.880 C 2.198 26 residues pruned to eliminate duplicates Z: 18 46.750 2.646 0.848 0.847 0.941 0.882 CB 1.830 19 residues pruned to eliminate duplicates Z: 25 105.375 2.764 1.367 0.952 1.000 0.958 C 2.265 25 residues pruned to eliminate duplicates Z: 13 48.229 2.492 1.085 0.942 0.917 0.750 CA 2.026 Z: 24 106.882 2.865 1.289 0.951 1.000 0.957 C 2.342 24 residues pruned to eliminate duplicates Z: 14 52.811 2.367 1.507 0.869 0.923 0.923 CA 1.953 14 residues pruned to eliminate duplicates Z: 9 43.059 2.771 0.979 0.872 0.875 0.875 C 2.312 9 residues pruned to eliminate duplicates Z: 13 50.577 2.525 1.069 0.940 1.000 0.750 CB 1.941 13 residues pruned to eliminate duplicates Z: 22 58.260 2.408 1.149 0.883 0.952 0.905 CB 1.866 13 residues pruned to eliminate duplicates Z: 13 72.661 2.750 1.465 0.948 1.000 1.000 CB 2.137 13 residues pruned to eliminate duplicates Z: 14 35.757 2.358 0.699 0.884 0.923 0.923 CA 1.938 14 residues pruned to eliminate duplicates Z: 12 36.043 2.413 0.851 0.866 0.909 0.909 CA 1.960 12 residues pruned to eliminate duplicates Z: 9 20.858 2.363 0.601 0.800 0.875 0.750 CA 1.714 9 residues pruned to eliminate duplicates Z: 11 43.153 2.682 0.649 0.903 1.000 1.000 CB 2.199 11 residues pruned to eliminate duplicates Z: 24 103.729 2.824 1.262 0.935 1.000 0.957 C 2.358 24 residues pruned to eliminate duplicates Z: 24 92.531 2.854 1.160 0.911 0.957 0.870 C 2.319 24 residues pruned to eliminate duplicates Z: 11 41.307 2.595 0.811 0.927 1.000 1.000 CA 1.947 11 residues pruned to eliminate duplicates Z: 13 50.954 2.730 0.686 0.938 1.000 1.000 C 2.223 13 residues pruned to eliminate duplicates Z: 11 45.712 2.470 1.052 0.866 1.000 0.800 CA 2.088 11 residues pruned to eliminate duplicates Z: 23 84.796 2.792 1.113 0.950 0.955 0.864 C 2.214 23 residues pruned to eliminate duplicates Z: 23 85.898 2.824 0.957 0.942 1.000 1.000 CB 2.298 23 residues pruned to eliminate duplicates Z: 22 60.716 2.411 1.008 0.907 1.000 0.810 CB 1.946 22 residues pruned to eliminate duplicates Z: 12 42.767 2.576 0.938 0.919 0.909 0.909 CB 2.002 12 residues pruned to eliminate duplicates Z: 25 98.858 2.745 1.277 0.958 1.000 0.958 C 2.214 25 residues pruned to eliminate duplicates Z: 24 107.334 2.848 1.392 0.926 1.000 0.913 C 2.305 24 residues pruned to eliminate duplicates Z: 21 58.676 2.521 0.891 0.919 1.000 1.000 CB 1.940 21 residues pruned to eliminate duplicates Z: 22 63.697 2.419 1.079 0.909 1.000 0.857 CB 1.961 22 residues pruned to eliminate duplicates Z: 25 116.804 2.703 1.868 0.950 1.000 0.792 C 2.122 25 residues pruned to eliminate duplicates Z: 11 50.360 2.550 1.345 0.883 1.000 0.600 CA 1.926 11 residues pruned to eliminate duplicates Z: 11 45.432 2.577 1.007 0.909 1.000 0.900 CA 1.971 12 residues pruned to eliminate duplicates Z: 12 40.151 2.645 0.823 0.874 0.909 0.818 CB 2.010 12 residues pruned to eliminate duplicates Z: 24 97.680 2.682 1.616 0.948 1.000 0.870 CB 2.005 24 residues pruned to eliminate duplicates Z: 12 45.957 2.405 1.310 0.868 0.909 0.818 C 2.005 12 residues pruned to eliminate duplicates Z: 11 21.559 2.338 0.854 0.742 0.800 0.800 CA 1.583 11 residues pruned to eliminate duplicates Z: 13 41.663 2.523 0.806 0.934 0.917 0.833 CB 2.009 13 residues pruned to eliminate duplicates Z: 21 65.805 2.542 1.000 0.917 1.000 0.750 CB 2.043 21 residues pruned to eliminate duplicates Z: 25 86.403 2.740 0.954 0.947 1.000 0.958 C 2.277 25 residues pruned to eliminate duplicates Z: 25 108.074 2.707 1.851 0.968 0.917 0.875 C 2.124 25 residues pruned to eliminate duplicates Z: 11 27.611 2.254 0.715 0.812 1.000 0.700 CB 1.722 11 residues pruned to eliminate duplicates Z: 48 155.811 2.822 1.742 0.784 1.000 0.851 CB 2.288 45 residues pruned to eliminate duplicates Z: 12 40.081 2.392 1.114 0.881 0.909 0.727 CA 1.904 12 residues pruned to eliminate duplicates Z: 13 53.719 2.536 1.046 0.940 1.000 0.833 CB 2.076 13 residues pruned to eliminate duplicates Z: 16 69.011 2.769 1.187 0.941 1.000 0.800 CB 2.042 16 residues pruned to eliminate duplicates Z: 11 24.173 2.040 0.817 0.853 1.000 1.000 CB 1.524 11 residues pruned to eliminate duplicates Z: 13 40.640 2.507 0.811 0.928 0.917 0.917 CB 1.974 13 residues pruned to eliminate duplicates Z: 10 27.154 2.168 0.681 0.839 1.000 0.667 CB 1.855 10 residues pruned to eliminate duplicates Z: 10 24.094 2.193 0.800 0.848 1.000 0.889 CB 1.510 10 residues pruned to eliminate duplicates Z: 60 122.905 2.658 1.533 0.720 0.949 0.729 CB 2.053 63 residues pruned to eliminate duplicates Z: 14 45.008 2.374 1.238 0.900 0.846 0.846 CA 1.983 14 residues pruned to eliminate duplicates Z: 24 119.194 2.799 1.772 0.942 1.000 0.783 C 2.222 24 residues pruned to eliminate duplicates Z: 8 27.590 2.391 0.726 0.906 1.000 0.857 CB 1.798 Z: 25 84.524 2.795 0.999 0.921 0.958 0.875 CB 2.268 25 residues pruned to eliminate duplicates Z: 12 41.009 2.271 1.249 0.863 1.000 0.636 C 1.776 12 residues pruned to eliminate duplicates Z: 6 5.357 1.730 0.714 0.377 0.800 0.400 O 1.151 Z: 11 31.563 2.310 0.883 0.831 0.900 0.800 CA 1.916 11 residues pruned to eliminate duplicates Z: 81 142.227 2.745 1.186 0.764 0.950 0.875 CB 2.206 81 residues pruned to eliminate duplicates Z: 24 91.651 2.723 1.223 0.929 1.000 0.826 CB 2.210 24 residues pruned to eliminate duplicates Z: 24 71.173 2.537 1.174 0.828 1.000 0.913 CB 2.027 29 residues pruned to eliminate duplicates Z: 10 22.386 2.189 0.434 0.922 1.000 0.778 CB 1.672 10 residues pruned to eliminate duplicates Z: 11 46.323 2.565 1.004 0.931 1.000 1.000 CA 1.991 11 residues pruned to eliminate duplicates Z: 11 23.397 1.997 0.789 0.790 1.000 0.700 CB 1.605 11 residues pruned to eliminate duplicates Z: 10 19.327 2.187 0.466 0.884 0.889 0.778 CB 1.633 10 residues pruned to eliminate duplicates Z: 22 55.869 2.391 1.021 0.877 1.000 0.810 CB 1.833 22 residues pruned to eliminate duplicates Z: 24 94.243 2.728 1.282 0.936 1.000 0.739 CB 2.199 24 residues pruned to eliminate duplicates Z: 48 151.484 2.806 1.769 0.777 0.979 0.830 CB 2.276 48 residues pruned to eliminate duplicates Z: 18 43.301 2.454 1.057 0.863 0.882 0.647 CB 1.729 18 residues pruned to eliminate duplicates Z: 25 102.482 2.655 1.625 0.930 0.958 0.750 C 2.191 25 residues pruned to eliminate duplicates Z: 30 60.015 2.384 1.321 0.598 0.931 0.655 CA 1.971 29 residues pruned to eliminate duplicates Z: 11 30.093 2.244 1.087 0.614 1.000 1.000 CA 1.824 11 residues pruned to eliminate duplicates Z: 64 158.392 2.744 1.687 0.796 0.968 0.794 CB 2.158 62 residues pruned to eliminate duplicates Z: 39 115.031 2.688 1.559 0.813 0.974 0.789 CB 2.123 39 residues pruned to eliminate duplicates Z: 33 29.696 2.138 0.786 0.442 0.844 0.562 CB 1.730 33 residues pruned to eliminate duplicates Z: 61 135.611 2.721 1.481 0.759 0.967 0.833 CB 2.132 61 residues pruned to eliminate duplicates Z: 22 45.563 2.435 1.299 0.509 0.905 0.619 CB 1.944 23 residues pruned to eliminate duplicates Z: 23 94.409 2.859 1.451 0.773 1.000 0.909 CA 2.256 23 residues pruned to eliminate duplicates Z: 17 37.815 2.288 1.303 0.605 0.875 0.750 CB 1.856 17 residues pruned to eliminate duplicates Z: 10 23.183 2.172 0.561 0.860 1.000 0.778 CB 1.676 10 residues pruned to eliminate duplicates Z: 33 102.784 2.776 1.528 0.792 0.938 0.812 CB 2.138 33 residues pruned to eliminate duplicates Z: 6 4.930 1.744 0.967 0.457 0.800 0.400 CB 0.839 Z: 12 52.190 2.754 1.356 0.758 0.909 0.727 CB 2.120 12 residues pruned to eliminate duplicates Z: 17 51.178 2.484 0.813 0.898 1.000 0.750 CB 2.031 17 residues pruned to eliminate duplicates Z: 14 47.993 2.413 1.057 0.932 0.923 0.846 CA 2.029 14 residues pruned to eliminate duplicates Z: 16 33.655 2.557 0.465 0.893 0.933 0.867 CB 1.785 16 residues pruned to eliminate duplicates Z: 32 119.335 2.799 1.708 0.772 0.968 0.806 CA 2.296 32 residues pruned to eliminate duplicates Z: 24 102.682 2.684 1.620 0.957 1.000 0.870 CB 2.090 24 residues pruned to eliminate duplicates Z: 18 64.229 2.727 1.333 0.663 0.941 0.882 C 2.238 18 residues pruned to eliminate duplicates 6 1.803 1.431 -0.029 0.348 0.800 0.800 O 0.855 ? Z: 39 130.183 2.771 1.596 0.832 1.000 0.921 CB 2.204 39 residues pruned to eliminate duplicates Z: 44 129.180 2.728 1.665 0.716 0.977 0.860 C 2.280 44 residues pruned to eliminate duplicates Z: 6 3.063 1.620 0.252 0.293 1.000 1.000 CA 0.852 Z: 16 25.367 2.147 0.825 0.507 0.933 0.600 CA 1.778 16 residues pruned to eliminate duplicates Z: 31 70.435 2.472 1.136 0.785 0.967 0.800 CB 1.961 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 59.012 2.395 1.092 0.807 0.958 0.833 CB 1.919 25 residues pruned to eliminate duplicates Z: 18 57.673 2.416 1.205 0.801 1.000 0.882 CA 2.017 18 residues pruned to eliminate duplicates Z: 85 160.561 2.754 1.334 0.778 0.964 0.833 CB 2.211 85 residues pruned to eliminate duplicates Z: 22 46.490 2.354 0.981 0.673 0.952 0.857 CB 1.947 22 residues pruned to eliminate duplicates Z: 25 61.841 2.499 1.133 0.782 0.958 0.875 CB 1.928 25 residues pruned to eliminate duplicates Z: 38 84.738 2.669 1.031 0.839 0.946 0.919 CB 2.029 38 residues pruned to eliminate duplicates Z: 33 80.019 2.661 1.116 0.786 0.938 0.938 CB 2.083 33 residues pruned to eliminate duplicates Z: 21 59.570 2.480 0.976 0.903 1.000 0.800 CB 1.937 21 residues pruned to eliminate duplicates Z: 18 62.761 2.432 1.359 0.791 1.000 0.824 CA 2.056 18 residues pruned to eliminate duplicates Z: 25 58.036 2.436 1.202 0.737 0.917 0.875 CB 1.948 25 residues pruned to eliminate duplicates Z: 25 52.248 2.435 1.159 0.708 0.875 0.833 CB 1.920 25 residues pruned to eliminate duplicates Z: 21 32.921 2.124 1.178 0.560 0.850 0.550 CB 1.766 21 residues pruned to eliminate duplicates Z: 25 59.569 2.419 1.284 0.741 0.917 0.667 CB 1.935 25 residues pruned to eliminate duplicates Z: 24 64.906 2.477 1.230 0.774 0.957 0.826 CB 2.010 24 residues pruned to eliminate duplicates Z: 84 166.508 2.784 1.347 0.786 0.976 0.843 CB 2.228 84 residues pruned to eliminate duplicates Z: 8 26.017 2.505 0.497 0.906 1.000 1.000 CB 1.865 8 residues pruned to eliminate duplicates Z: 24 60.303 2.693 0.961 0.784 0.913 0.913 CB 2.031 24 residues pruned to eliminate duplicates Z: 25 57.392 2.514 1.007 0.780 0.958 0.875 CB 1.894 25 residues pruned to eliminate duplicates Z: 24 56.131 2.488 1.030 0.731 0.957 0.783 CB 1.968 24 residues pruned to eliminate duplicates Z: 22 36.994 2.284 0.849 0.732 0.905 0.762 CB 1.716 22 residues pruned to eliminate duplicates Z: 70 148.923 2.783 1.304 0.790 0.971 0.855 CB 2.231 70 residues pruned to eliminate duplicates Z: 85 158.846 2.760 1.252 0.794 0.976 0.845 CB 2.208 85 residues pruned to eliminate duplicates Z: 34 70.009 2.607 0.987 0.749 0.939 0.818 CB 2.006 34 residues pruned to eliminate duplicates Z: 83 143.999 2.697 1.275 0.736 0.963 0.805 CB 2.176 83 residues pruned to eliminate duplicates Z: 63 153.052 2.819 1.350 0.798 1.000 0.871 CB 2.260 63 residues pruned to eliminate duplicates Z: 24 59.775 2.583 1.030 0.826 1.000 0.826 CB 1.793 24 residues pruned to eliminate duplicates Z: 35 62.750 2.527 1.073 0.706 0.882 0.765 CB 1.931 35 residues pruned to eliminate duplicates Z: 63 154.595 2.797 1.475 0.794 0.984 0.806 CB 2.228 63 residues pruned to eliminate duplicates Z: 85 170.492 2.728 1.389 0.802 1.000 0.774 CB 2.192 85 residues pruned to eliminate duplicates Z: 85 159.949 2.704 1.392 0.774 0.964 0.810 CB 2.196 85 residues pruned to eliminate duplicates Z: 15 71.890 2.829 1.423 0.877 1.000 0.929 CB 2.036 15 residues pruned to eliminate duplicates Z: 85 169.937 2.737 1.439 0.789 0.976 0.833 CB 2.208 85 residues pruned to eliminate duplicates Z: 63 150.832 2.788 1.450 0.792 0.984 0.887 CB 2.207 63 residues pruned to eliminate duplicates Z: 71 153.839 2.759 1.487 0.781 0.971 0.800 CB 2.154 71 residues pruned to eliminate duplicates Z: 69 137.153 2.687 1.423 0.732 0.956 0.809 CB 2.170 69 residues pruned to eliminate duplicates Z: 58 158.548 2.848 1.514 0.759 0.982 0.842 C 2.372 58 residues pruned to eliminate duplicates Z: 49 147.883 2.833 1.543 0.786 1.000 0.896 CB 2.305 49 residues pruned to eliminate duplicates Z: 50 129.255 2.756 1.531 0.733 0.939 0.796 C 2.287 50 residues pruned to eliminate duplicates Z: 49 141.139 2.838 1.503 0.763 0.979 0.833 CB 2.318 49 residues pruned to eliminate duplicates Z: 49 145.198 2.778 1.616 0.760 1.000 0.812 CB 2.288 49 residues pruned to eliminate duplicates Z: 64 153.559 2.776 1.536 0.775 0.968 0.857 CB 2.227 64 residues pruned to eliminate duplicates Z: 65 149.319 2.739 1.524 0.785 0.984 0.844 CB 2.134 65 residues pruned to eliminate duplicates Z: 48 150.075 2.832 1.602 0.781 1.000 0.809 CB 2.319 48 residues pruned to eliminate duplicates Z: 49 144.642 2.820 1.551 0.765 1.000 0.875 CB 2.294 49 residues pruned to eliminate duplicates Z: 51 128.331 2.734 1.442 0.735 0.960 0.820 CB 2.293 51 residues pruned to eliminate duplicates Z: 79 137.995 2.624 1.379 0.700 0.974 0.769 CB 2.141 79 residues pruned to eliminate duplicates Z: 63 148.409 2.821 1.433 0.795 0.968 0.790 CB 2.192 63 residues pruned to eliminate duplicates Z: 51 130.906 2.749 1.480 0.783 0.960 0.780 CB 2.205 51 residues pruned to eliminate duplicates Z: 84 170.545 2.727 1.464 0.801 0.988 0.795 CB 2.167 84 residues pruned to eliminate duplicates Z: 83 158.806 2.725 1.481 0.767 0.951 0.817 CB 2.153 83 residues pruned to eliminate duplicates Z: 59 166.375 2.798 1.694 0.754 1.000 0.810 CB 2.311 59 residues pruned to eliminate duplicates Z: 83 184.151 2.794 1.515 0.819 0.988 0.817 CB 2.221 83 residues pruned to eliminate duplicates Z: 49 146.142 2.777 1.656 0.759 1.000 0.875 CB 2.272 49 residues pruned to eliminate duplicates Z: 48 149.752 2.831 1.671 0.761 0.979 0.872 C 2.341 48 residues pruned to eliminate duplicates Z: 70 167.403 2.793 1.570 0.793 0.971 0.826 CB 2.236 70 residues pruned to eliminate duplicates Z: 62 161.742 2.833 1.611 0.799 0.951 0.820 CB 2.266 62 residues pruned to eliminate duplicates Z: 50 142.426 2.770 1.651 0.752 0.980 0.776 CB 2.259 50 residues pruned to eliminate duplicates Z: 61 148.746 2.745 1.694 0.734 0.933 0.683 C 2.255 61 residues pruned to eliminate duplicates Z: 49 149.857 2.778 1.708 0.759 1.000 0.812 CB 2.284 49 residues pruned to eliminate duplicates Z: 60 155.020 2.767 1.672 0.743 0.966 0.763 CB 2.273 60 residues pruned to eliminate duplicates Z: 50 118.708 2.655 1.605 0.700 0.918 0.694 CB 2.225 50 residues pruned to eliminate duplicates Z: 70 144.870 2.681 1.596 0.728 0.942 0.696 CB 2.166 70 residues pruned to eliminate duplicates Z: 63 154.519 2.708 1.645 0.716 1.000 0.823 CB 2.253 63 residues pruned to eliminate duplicates Z: 83 167.518 2.690 1.556 0.757 0.976 0.744 CB 2.193 83 residues pruned to eliminate duplicates Z: 81 149.278 2.647 1.582 0.711 0.938 0.750 CB 2.151 81 residues pruned to eliminate duplicates Z: 48 140.770 2.787 1.718 0.748 0.957 0.787 C 2.269 48 residues pruned to eliminate duplicates Z: 83 167.681 2.695 1.568 0.753 0.976 0.817 CB 2.189 83 residues pruned to eliminate duplicates Z: 60 143.828 2.680 1.629 0.750 0.983 0.797 CB 2.162 60 residues pruned to eliminate duplicates Z: 49 157.766 2.838 1.740 0.790 0.979 0.833 CB 2.318 49 residues pruned to eliminate duplicates Z: 12 38.362 2.556 1.080 0.750 0.909 0.818 CA 1.915 12 residues pruned to eliminate duplicates Z: 82 164.741 2.699 1.602 0.726 0.975 0.753 CB 2.180 82 residues pruned to eliminate duplicates Z: 50 142.368 2.740 1.722 0.751 0.959 0.776 C 2.272 50 residues pruned to eliminate duplicates Z: 17 44.392 2.415 1.261 0.563 0.938 0.750 CB 2.040 17 residues pruned to eliminate duplicates Z: 46 123.215 2.691 1.737 0.705 0.933 0.644 CB 2.217 46 residues pruned to eliminate duplicates Z: 49 151.938 2.772 1.750 0.755 1.000 0.812 C 2.293 49 residues pruned to eliminate duplicates Z: 47 142.263 2.720 1.788 0.763 0.978 0.783 CB 2.238 47 residues pruned to eliminate duplicates Z: 50 147.763 2.784 1.734 0.725 0.980 0.755 CB 2.311 50 residues pruned to eliminate duplicates Z: 84 180.112 2.738 1.551 0.802 1.000 0.807 CB 2.173 84 residues pruned to eliminate duplicates Z: 48 156.453 2.821 1.782 0.784 1.000 0.830 CB 2.264 48 residues pruned to eliminate duplicates Z: 82 160.660 2.694 1.593 0.748 0.951 0.753 CB 2.154 82 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 52.92 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.872, Connect. = 0.837 for dens.mod. cycle 1 = 0.300, Contrast = 1.006, Connect. = 0.862 for dens.mod. cycle 2 = 0.300, Contrast = 1.214, Connect. = 0.876 for dens.mod. cycle 3 = 0.300, Contrast = 1.264, Connect. = 0.879 for dens.mod. cycle 4 = 0.300, Contrast = 1.298, Connect. = 0.881 for dens.mod. cycle 5 = 0.300, Contrast = 1.316, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.328, Connect. = 0.883 for dens.mod. cycle 7 = 0.300, Contrast = 1.336, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.341, Connect. = 0.884 for dens.mod. cycle 9 = 0.300, Contrast = 1.344, Connect. = 0.884 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 605 peaks > 0.5 sigma used to seed fragment search Space for about 166 unique residues taking solvent into account 146 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 29.387 2.583 0.673 0.812 0.889 0.667 CB 1.944 B: 10 36.986 2.365 1.053 0.743 1.000 0.778 CA 2.042 10 residues pruned to eliminate duplicates C: 13 53.343 2.709 0.935 0.896 1.000 0.917 CB 2.105 D: 25 99.062 2.767 1.257 0.957 1.000 0.958 C 2.222 E: 24 69.667 2.653 0.934 0.905 1.000 0.783 CB 2.014 23 residues pruned to eliminate duplicates F: 24 80.355 2.699 0.998 0.942 1.000 0.783 CB 2.154 24 residues pruned to eliminate duplicates G: 24 105.442 2.902 1.206 0.957 1.000 1.000 C 2.357 25 residues pruned to eliminate duplicates H: 13 54.871 2.746 1.046 0.928 0.917 0.833 C 2.154 13 residues pruned to eliminate duplicates I: 25 93.326 2.759 1.358 0.910 0.958 0.917 C 2.167 25 residues pruned to eliminate duplicates J: 23 102.767 2.808 1.412 0.953 1.000 0.864 CB 2.226 24 residues pruned to eliminate duplicates K: 25 102.300 2.706 1.411 0.913 1.000 0.958 C 2.265 25 residues pruned to eliminate duplicates L: 25 101.383 2.755 1.567 0.900 0.958 0.833 C 2.181 25 residues pruned to eliminate duplicates M: 24 80.530 2.712 1.019 0.922 1.000 0.826 CB 2.156 24 residues pruned to eliminate duplicates N: 25 105.822 2.794 1.561 0.919 0.917 0.833 CA 2.321 25 residues pruned to eliminate duplicates O: 12 39.365 2.414 1.034 0.868 0.909 0.909 CA 1.944 P: 14 85.492 2.758 1.712 0.940 1.000 0.538 C 2.201 14 residues pruned to eliminate duplicates Q: 24 106.760 2.895 1.286 0.953 1.000 0.957 C 2.315 24 residues pruned to eliminate duplicates R: 24 92.571 2.715 1.503 0.905 0.957 0.826 CB 2.114 24 residues pruned to eliminate duplicates S: 25 92.938 2.732 1.265 0.920 0.958 0.833 C 2.252 25 residues pruned to eliminate duplicates T: 25 86.949 2.737 1.034 0.938 1.000 1.000 C 2.217 25 residues pruned to eliminate duplicates U: 13 50.278 2.746 0.875 0.914 0.917 0.917 C 2.176 13 residues pruned to eliminate duplicates V: 24 121.185 2.897 1.504 0.955 1.000 0.913 CA 2.393 24 residues pruned to eliminate duplicates W: 24 96.709 2.697 1.497 0.951 1.000 0.826 CB 2.063 24 residues pruned to eliminate duplicates X: 26 104.343 2.722 1.609 0.937 0.920 0.840 CA 2.223 26 residues pruned to eliminate duplicates Y: 11 52.345 2.568 1.227 0.909 1.000 0.900 CA 2.055 12 residues pruned to eliminate duplicates Z: 24 117.865 2.817 1.773 0.916 0.957 0.696 C 2.323 25 residues pruned to eliminate duplicates Z: 25 116.637 2.734 1.783 0.958 1.000 0.875 C 2.146 25 residues pruned to eliminate duplicates Z: 25 124.130 2.790 1.841 0.939 0.958 0.708 C 2.318 25 residues pruned to eliminate duplicates Z: 26 95.741 2.684 1.290 0.920 1.000 0.920 CB 2.194 26 residues pruned to eliminate duplicates Z: 12 43.863 2.420 1.057 0.881 1.000 0.909 CA 1.924 12 residues pruned to eliminate duplicates Z: 24 66.215 2.705 0.757 0.938 0.957 0.957 CB 2.112 23 residues pruned to eliminate duplicates Z: 12 47.356 2.423 1.373 0.846 0.909 0.727 CA 2.030 12 residues pruned to eliminate duplicates Z: 24 98.282 2.874 1.147 0.940 0.957 0.870 CA 2.412 24 residues pruned to eliminate duplicates Z: 14 47.701 2.465 0.938 0.876 1.000 0.923 CA 2.012 Z: 13 41.346 2.508 0.881 0.936 0.917 0.917 CB 1.923 14 residues pruned to eliminate duplicates Z: 23 101.502 2.796 1.356 0.936 1.000 0.909 C 2.287 24 residues pruned to eliminate duplicates Z: 14 42.213 2.374 1.006 0.871 0.923 0.923 CB 1.943 14 residues pruned to eliminate duplicates Z: 22 52.582 2.420 0.791 0.882 0.952 0.810 CB 2.010 13 residues pruned to eliminate duplicates Z: 15 64.192 2.546 1.640 0.872 0.929 0.500 CB 2.004 15 residues pruned to eliminate duplicates Z: 12 33.721 2.186 1.079 0.880 1.000 1.000 C 1.621 12 residues pruned to eliminate duplicates Z: 25 104.018 2.739 1.437 0.943 1.000 0.958 C 2.206 25 residues pruned to eliminate duplicates Z: 25 92.641 2.759 1.186 0.945 1.000 0.958 C 2.170 25 residues pruned to eliminate duplicates Z: 15 43.276 2.541 0.976 0.847 0.857 0.857 CB 1.995 15 residues pruned to eliminate duplicates Z: 24 104.256 2.899 1.245 0.944 0.957 0.870 CB 2.418 24 residues pruned to eliminate duplicates Z: 12 37.097 2.345 0.883 0.890 1.000 0.909 CA 1.822 12 residues pruned to eliminate duplicates Z: 25 98.270 2.749 1.399 0.936 0.958 0.875 C 2.210 25 residues pruned to eliminate duplicates Z: 12 39.166 2.719 0.633 0.919 0.909 0.909 CB 2.062 12 residues pruned to eliminate duplicates Z: 11 52.119 2.479 1.386 0.863 1.000 0.600 C 2.044 11 residues pruned to eliminate duplicates Z: 11 56.050 2.608 1.316 0.925 1.000 0.900 CA 2.059 11 residues pruned to eliminate duplicates Z: 11 49.365 2.572 1.194 0.884 1.000 1.000 CA 1.998 11 residues pruned to eliminate duplicates Z: 21 54.474 2.483 0.928 0.894 0.950 0.750 CB 1.922 22 residues pruned to eliminate duplicates Z: 25 87.808 2.774 1.200 0.907 0.958 0.958 C 2.179 25 residues pruned to eliminate duplicates Z: 24 79.749 2.654 1.358 0.903 0.913 0.696 CB 2.074 24 residues pruned to eliminate duplicates Z: 21 66.570 2.550 1.008 0.913 1.000 0.900 CB 2.056 21 residues pruned to eliminate duplicates Z: 24 105.843 2.684 1.703 0.955 1.000 0.652 CB 2.091 24 residues pruned to eliminate duplicates Z: 20 47.980 2.425 0.926 0.855 0.947 0.842 CB 1.835 20 residues pruned to eliminate duplicates Z: 15 58.818 2.729 1.078 0.905 0.929 0.857 CB 2.124 15 residues pruned to eliminate duplicates Z: 24 78.625 2.673 1.197 0.923 0.957 0.870 CB 2.051 24 residues pruned to eliminate duplicates Z: 22 51.131 2.405 1.059 0.897 0.905 0.762 CB 1.783 21 residues pruned to eliminate duplicates Z: 24 112.439 2.858 1.478 0.938 1.000 0.826 C 2.302 24 residues pruned to eliminate duplicates Z: 25 126.314 2.815 1.930 0.888 1.000 0.917 C 2.252 25 residues pruned to eliminate duplicates Z: 26 99.708 2.667 1.428 0.911 1.000 0.920 C 2.183 26 residues pruned to eliminate duplicates Z: 14 46.015 2.429 0.867 0.937 1.000 0.923 CA 1.957 14 residues pruned to eliminate duplicates Z: 16 48.793 2.739 0.706 0.930 1.000 0.933 CB 1.885 16 residues pruned to eliminate duplicates Z: 25 114.245 2.733 1.729 0.954 1.000 0.875 C 2.150 25 residues pruned to eliminate duplicates Z: 22 57.077 2.409 1.000 0.911 0.952 0.857 CB 1.923 22 residues pruned to eliminate duplicates Z: 24 95.985 2.791 1.234 0.915 1.000 0.913 C 2.269 24 residues pruned to eliminate duplicates Z: 9 16.800 2.000 0.674 0.826 1.000 0.875 CB 1.338 9 residues pruned to eliminate duplicates Z: 10 8.668 2.038 0.591 0.352 0.667 0.222 CB 1.568 5 residues pruned to eliminate duplicates Z: 24 104.291 2.710 1.661 0.931 1.000 0.913 CB 2.107 24 residues pruned to eliminate duplicates Z: 11 44.798 2.493 1.218 0.877 1.000 0.800 CA 1.861 11 residues pruned to eliminate duplicates Z: 25 101.486 2.771 1.310 0.954 1.000 1.000 C 2.226 25 residues pruned to eliminate duplicates Z: 13 43.944 2.468 0.999 0.933 0.917 0.917 CA 1.958 13 residues pruned to eliminate duplicates Z: 9 31.377 2.214 1.002 0.887 1.000 0.875 CA 1.805 9 residues pruned to eliminate duplicates Z: 21 54.153 2.293 1.248 0.886 0.950 0.750 CB 1.785 21 residues pruned to eliminate duplicates Z: 22 48.145 2.332 0.923 0.892 0.905 0.762 CB 1.860 22 residues pruned to eliminate duplicates Z: 21 50.607 2.264 1.041 0.897 0.950 0.800 CB 1.846 21 residues pruned to eliminate duplicates Z: 11 35.720 2.403 0.838 0.867 1.000 0.800 CA 1.871 11 residues pruned to eliminate duplicates Z: 10 22.617 2.236 0.475 0.905 1.000 0.889 CB 1.627 10 residues pruned to eliminate duplicates Z: 20 30.573 2.134 0.761 0.811 0.947 0.632 CB 1.502 20 residues pruned to eliminate duplicates Z: 24 67.618 2.483 1.508 0.899 0.913 0.652 CB 1.772 24 residues pruned to eliminate duplicates Z: 11 39.370 2.426 0.897 0.868 1.000 1.000 CA 1.977 11 residues pruned to eliminate duplicates Z: 9 26.266 2.418 0.623 0.817 1.000 0.750 CB 1.796 9 residues pruned to eliminate duplicates Z: 14 52.588 2.437 1.257 0.939 0.923 0.923 CA 1.996 14 residues pruned to eliminate duplicates Z: 21 64.464 2.493 1.127 0.855 1.000 0.850 CB 2.006 21 residues pruned to eliminate duplicates Z: 26 87.332 2.597 1.356 0.887 0.960 0.840 CB 2.145 26 residues pruned to eliminate duplicates Z: 39 137.779 2.825 1.841 0.799 0.947 0.895 CB 2.263 38 residues pruned to eliminate duplicates Z: 75 136.600 2.725 1.456 0.735 0.919 0.797 CB 2.092 46 residues pruned to eliminate duplicates Z: 24 74.332 2.629 1.047 0.944 1.000 0.957 CB 1.995 24 residues pruned to eliminate duplicates Z: 9 28.047 2.245 0.896 0.907 1.000 0.875 CB 1.655 9 residues pruned to eliminate duplicates Z: 24 51.986 2.422 1.099 0.783 0.870 0.783 CB 1.911 24 residues pruned to eliminate duplicates Z: 21 38.775 2.250 0.802 0.921 1.000 0.800 CB 1.505 21 residues pruned to eliminate duplicates Z: 23 99.089 2.815 1.307 0.951 1.000 0.864 CB 2.241 10 residues pruned to eliminate duplicates Z: 24 96.600 2.724 1.385 0.954 1.000 0.957 CB 2.133 24 residues pruned to eliminate duplicates Z: 19 51.674 2.396 1.035 0.904 0.944 0.889 CB 1.884 19 residues pruned to eliminate duplicates Z: 7 13.246 1.806 1.323 0.653 0.833 0.500 CA 1.341 7 residues pruned to eliminate duplicates Z: 24 111.394 2.867 1.508 0.945 0.957 0.957 CB 2.338 24 residues pruned to eliminate duplicates Z: 20 53.553 2.567 0.762 0.888 0.947 0.737 CB 2.067 20 residues pruned to eliminate duplicates Z: 8 3.494 1.441 0.183 0.263 0.857 0.429 CB 1.185 Z: 34 73.716 2.469 1.159 0.755 1.000 0.758 CB 1.918 34 residues pruned to eliminate duplicates Z: 60 143.486 2.740 1.681 0.743 0.932 0.746 CB 2.195 68 residues pruned to eliminate duplicates Z: 17 44.965 2.439 0.997 0.776 0.938 0.750 CB 1.929 17 residues pruned to eliminate duplicates Z: 32 104.592 2.754 1.578 0.707 0.968 0.774 C 2.266 32 residues pruned to eliminate duplicates Z: 11 28.223 2.248 0.950 0.598 1.000 0.900 C 1.854 11 residues pruned to eliminate duplicates Z: 28 128.986 2.832 1.863 0.810 1.000 0.815 C 2.336 28 residues pruned to eliminate duplicates Z: 6 4.483 1.647 0.487 0.299 1.000 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 8 18.467 1.910 0.740 0.874 1.000 0.857 CB 1.528 8 residues pruned to eliminate duplicates Z: 13 57.689 2.862 1.091 0.890 0.917 0.833 C 2.183 13 residues pruned to eliminate duplicates Z: 6 12.101 2.087 0.565 0.680 1.000 0.800 CA 1.404 6 residues pruned to eliminate duplicates Z: 8 5.560 1.574 0.638 0.374 0.857 0.429 CA 1.088 8 residues pruned to eliminate duplicates Z: 42 119.662 2.720 1.662 0.800 0.927 0.707 CB 2.142 42 residues pruned to eliminate duplicates Z: 14 59.638 2.453 1.673 0.926 1.000 0.769 CB 1.769 14 residues pruned to eliminate duplicates Z: 14 53.379 2.533 1.339 0.693 1.000 0.769 CA 2.094 14 residues pruned to eliminate duplicates Z: 46 86.114 2.489 1.380 0.697 0.933 0.711 CB 1.939 23 residues pruned to eliminate duplicates Z: 55 152.508 2.819 1.556 0.776 0.981 0.852 CB 2.301 45 residues pruned to eliminate duplicates Z: 9 31.829 2.447 1.110 0.791 0.875 0.750 CA 1.930 9 residues pruned to eliminate duplicates Z: 13 44.189 2.602 1.231 0.788 0.833 0.833 C 2.046 13 residues pruned to eliminate duplicates Z: 20 43.140 2.260 1.078 0.860 0.895 0.684 CB 1.732 20 residues pruned to eliminate duplicates Z: 49 127.838 2.702 1.728 0.727 0.917 0.812 CB 2.226 49 residues pruned to eliminate duplicates Z: 14 56.540 2.415 1.300 0.951 1.000 0.846 CB 1.946 14 residues pruned to eliminate duplicates Z: 65 136.206 2.696 1.460 0.751 0.938 0.781 CB 2.190 65 residues pruned to eliminate duplicates Z: 23 52.045 2.476 1.294 0.558 0.955 0.682 CB 1.935 23 residues pruned to eliminate duplicates Z: 44 153.288 2.898 1.756 0.776 0.977 0.884 C 2.349 50 residues pruned to eliminate duplicates Z: 39 118.434 2.763 1.375 0.767 1.000 0.921 CB 2.311 33 residues pruned to eliminate duplicates Z: 42 101.962 2.726 1.490 0.684 0.902 0.707 CB 2.195 42 residues pruned to eliminate duplicates Z: 34 56.795 2.422 1.039 0.729 0.909 0.697 CB 1.792 34 residues pruned to eliminate duplicates Z: 17 28.935 2.123 0.897 0.577 0.938 0.688 CB 1.778 17 residues pruned to eliminate duplicates Z: 8 21.445 2.202 0.598 0.828 1.000 1.000 CA 1.734 8 residues pruned to eliminate duplicates Z: 53 122.135 2.724 1.386 0.770 0.962 0.808 CB 2.134 54 residues pruned to eliminate duplicates Z: 26 73.945 2.560 1.407 0.677 0.960 0.680 CB 2.124 26 residues pruned to eliminate duplicates Z: 6 8.309 1.948 1.030 0.715 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 57.928 2.399 1.268 0.762 1.000 0.882 CB 2.045 18 residues pruned to eliminate duplicates Z: 84 142.593 2.671 1.284 0.748 0.952 0.855 CB 2.160 84 residues pruned to eliminate duplicates Z: 18 57.379 2.445 1.184 0.764 1.000 0.824 CB 2.062 18 residues pruned to eliminate duplicates Z: 24 62.580 2.468 1.125 0.766 0.957 0.826 CB 2.054 24 residues pruned to eliminate duplicates Z: 85 173.543 2.765 1.421 0.811 0.976 0.893 CB 2.209 85 residues pruned to eliminate duplicates Z: 17 56.430 2.504 1.165 0.751 1.000 0.875 CB 2.080 17 residues pruned to eliminate duplicates Z: 25 63.162 2.530 1.222 0.802 0.917 0.750 CB 1.922 25 residues pruned to eliminate duplicates Z: 22 63.229 2.389 1.056 0.921 1.000 0.857 CB 1.976 22 residues pruned to eliminate duplicates Z: 17 64.566 2.478 1.474 0.801 1.000 0.750 CA 2.024 17 residues pruned to eliminate duplicates Z: 21 44.491 2.260 1.244 0.619 0.950 0.800 CB 1.845 21 residues pruned to eliminate duplicates Z: 24 64.097 2.441 1.215 0.778 0.957 0.783 CB 2.022 24 residues pruned to eliminate duplicates Z: 24 51.993 2.371 1.281 0.727 0.957 0.783 CB 1.709 24 residues pruned to eliminate duplicates Z: 16 55.534 2.460 1.405 0.736 1.000 0.800 CB 1.961 16 residues pruned to eliminate duplicates Z: 24 62.447 2.484 1.242 0.738 0.957 0.783 CB 1.976 24 residues pruned to eliminate duplicates Z: 85 160.513 2.757 1.331 0.772 0.964 0.845 CB 2.223 85 residues pruned to eliminate duplicates Z: 24 62.764 2.705 0.921 0.789 0.957 0.826 CB 2.044 24 residues pruned to eliminate duplicates Z: 85 156.659 2.742 1.205 0.803 0.988 0.857 CB 2.196 85 residues pruned to eliminate duplicates Z: 36 88.644 2.669 1.108 0.829 0.971 0.771 CB 2.062 35 residues pruned to eliminate duplicates Z: 9 29.060 2.250 0.933 0.913 1.000 1.000 CA 1.671 9 residues pruned to eliminate duplicates Z: 10 25.859 2.440 0.905 0.726 0.889 0.778 CB 1.700 10 residues pruned to eliminate duplicates Z: 26 66.931 2.526 1.278 0.749 0.960 0.760 CB 1.940 26 residues pruned to eliminate duplicates Z: 71 147.474 2.798 1.233 0.786 0.971 0.814 CB 2.258 71 residues pruned to eliminate duplicates Z: 84 162.831 2.781 1.303 0.785 0.976 0.831 CB 2.225 84 residues pruned to eliminate duplicates Z: 83 152.027 2.728 1.317 0.764 0.963 0.793 CB 2.181 83 residues pruned to eliminate duplicates Z: 35 87.705 2.648 1.095 0.835 0.971 0.853 CB 2.092 36 residues pruned to eliminate duplicates Z: 13 56.100 2.682 1.017 0.880 1.000 0.917 C 2.169 13 residues pruned to eliminate duplicates Z: 36 83.135 2.598 1.134 0.801 0.971 0.800 CB 2.005 36 residues pruned to eliminate duplicates Z: 15 53.905 2.675 1.145 0.796 1.000 0.714 CB 1.938 15 residues pruned to eliminate duplicates Z: 62 152.169 2.845 1.417 0.808 0.967 0.869 CB 2.240 62 residues pruned to eliminate duplicates Z: 84 170.814 2.761 1.337 0.812 1.000 0.843 CB 2.215 84 residues pruned to eliminate duplicates Z: 63 154.042 2.787 1.459 0.783 1.000 0.855 CB 2.225 63 residues pruned to eliminate duplicates Z: 80 167.338 2.741 1.489 0.784 0.975 0.861 CB 2.204 80 residues pruned to eliminate duplicates Z: 39 78.445 2.524 1.399 0.711 0.921 0.632 CB 1.884 39 residues pruned to eliminate duplicates Z: 72 149.948 2.730 1.411 0.771 0.972 0.775 CB 2.189 72 residues pruned to eliminate duplicates Z: 62 163.259 2.814 1.573 0.798 0.984 0.836 CB 2.261 62 residues pruned to eliminate duplicates Z: 66 150.959 2.723 1.481 0.774 1.000 0.800 CB 2.176 66 residues pruned to eliminate duplicates Z: 66 148.109 2.771 1.485 0.758 0.969 0.754 CB 2.188 66 residues pruned to eliminate duplicates Z: 62 155.337 2.791 1.580 0.792 0.951 0.770 CB 2.247 62 residues pruned to eliminate duplicates Z: 49 141.317 2.805 1.515 0.774 1.000 0.812 CB 2.270 49 residues pruned to eliminate duplicates Z: 50 135.762 2.740 1.556 0.738 0.980 0.816 CB 2.283 50 residues pruned to eliminate duplicates Z: 49 145.973 2.800 1.595 0.757 1.000 0.875 CB 2.307 49 residues pruned to eliminate duplicates Z: 49 141.765 2.781 1.637 0.742 0.979 0.833 C 2.296 49 residues pruned to eliminate duplicates Z: 82 157.220 2.711 1.482 0.744 0.963 0.815 CB 2.167 82 residues pruned to eliminate duplicates Z: 39 119.483 2.842 1.429 0.798 0.974 0.789 CB 2.221 39 residues pruned to eliminate duplicates Z: 49 133.566 2.770 1.524 0.747 0.979 0.833 CB 2.259 49 residues pruned to eliminate duplicates Z: 64 157.072 2.779 1.500 0.777 1.000 0.841 CB 2.230 64 residues pruned to eliminate duplicates Z: 65 153.698 2.745 1.566 0.783 0.984 0.844 CB 2.161 65 residues pruned to eliminate duplicates Z: 82 154.659 2.675 1.558 0.734 0.951 0.790 CB 2.140 82 residues pruned to eliminate duplicates Z: 47 157.352 2.864 1.657 0.784 1.000 0.804 CB 2.373 47 residues pruned to eliminate duplicates Z: 61 159.869 2.830 1.541 0.812 0.983 0.867 CB 2.225 61 residues pruned to eliminate duplicates Z: 52 135.641 2.727 1.604 0.693 1.000 0.843 C 2.242 52 residues pruned to eliminate duplicates Z: 48 151.016 2.850 1.601 0.781 1.000 0.830 CB 2.321 48 residues pruned to eliminate duplicates Z: 49 149.339 2.789 1.649 0.767 1.000 0.792 CB 2.303 49 residues pruned to eliminate duplicates Z: 50 142.867 2.778 1.635 0.748 0.980 0.816 C 2.281 50 residues pruned to eliminate duplicates Z: 60 163.448 2.797 1.692 0.756 0.983 0.864 CB 2.288 60 residues pruned to eliminate duplicates Z: 69 157.869 2.794 1.524 0.782 0.971 0.794 CB 2.181 69 residues pruned to eliminate duplicates Z: 62 166.831 2.812 1.634 0.794 0.984 0.852 CB 2.266 62 residues pruned to eliminate duplicates Z: 48 147.408 2.823 1.636 0.765 0.979 0.830 C 2.334 48 residues pruned to eliminate duplicates Z: 50 137.925 2.791 1.617 0.754 0.939 0.816 CB 2.290 50 residues pruned to eliminate duplicates Z: 48 144.037 2.802 1.706 0.743 0.979 0.851 C 2.278 48 residues pruned to eliminate duplicates Z: 50 148.138 2.778 1.657 0.770 0.980 0.796 CB 2.303 50 residues pruned to eliminate duplicates Z: 49 151.323 2.791 1.768 0.764 0.979 0.771 CB 2.284 49 residues pruned to eliminate duplicates Z: 48 154.733 2.804 1.795 0.761 0.979 0.745 CB 2.334 48 residues pruned to eliminate duplicates Z: 79 145.738 2.637 1.562 0.688 0.949 0.705 CB 2.168 79 residues pruned to eliminate duplicates Z: 50 142.519 2.763 1.711 0.737 0.959 0.735 CA 2.291 50 residues pruned to eliminate duplicates Z: 81 174.787 2.760 1.602 0.772 0.975 0.825 CB 2.195 81 residues pruned to eliminate duplicates Z: 49 146.947 2.769 1.731 0.747 0.979 0.854 C 2.297 49 residues pruned to eliminate duplicates Z: 50 152.199 2.757 1.780 0.775 1.000 0.816 CB 2.225 50 residues pruned to eliminate duplicates Z: 63 150.283 2.715 1.620 0.717 0.984 0.839 CB 2.241 63 residues pruned to eliminate duplicates Z: 62 172.209 2.798 1.790 0.805 0.984 0.672 CB 2.199 62 residues pruned to eliminate duplicates Z: 82 166.298 2.709 1.591 0.741 0.951 0.778 CB 2.231 82 residues pruned to eliminate duplicates Z: 50 148.560 2.759 1.736 0.756 0.980 0.837 CB 2.285 50 residues pruned to eliminate duplicates Z: 48 154.708 2.814 1.769 0.767 0.979 0.809 CB 2.335 48 residues pruned to eliminate duplicates Z: 81 174.563 2.732 1.594 0.773 0.975 0.812 CB 2.218 81 residues pruned to eliminate duplicates Z: 49 140.471 2.772 1.733 0.754 0.938 0.812 C 2.276 49 residues pruned to eliminate duplicates Z: 50 148.197 2.792 1.737 0.745 0.980 0.776 C 2.271 50 residues pruned to eliminate duplicates Z: 64 144.455 2.688 1.669 0.704 0.952 0.762 CB 2.212 64 residues pruned to eliminate duplicates Z: 50 147.020 2.779 1.703 0.752 0.980 0.776 C 2.280 50 residues pruned to eliminate duplicates Z: 49 148.605 2.784 1.737 0.766 0.979 0.750 CB 2.270 49 residues pruned to eliminate duplicates Z: 48 153.027 2.806 1.781 0.772 0.979 0.766 CB 2.297 48 residues pruned to eliminate duplicates Z: 49 144.881 2.788 1.729 0.747 0.958 0.771 C 2.300 49 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 74 B: 10 CC for partial structure against native data = 51.04 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.861, Connect. = 0.833 for dens.mod. cycle 1 = 0.300, Contrast = 0.993, Connect. = 0.860 for dens.mod. cycle 2 = 0.300, Contrast = 1.203, Connect. = 0.876 for dens.mod. cycle 3 = 0.300, Contrast = 1.256, Connect. = 0.880 for dens.mod. cycle 4 = 0.300, Contrast = 1.295, Connect. = 0.882 for dens.mod. cycle 5 = 0.300, Contrast = 1.315, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.332, Connect. = 0.883 for dens.mod. cycle 7 = 0.300, Contrast = 1.340, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.347, Connect. = 0.884 for dens.mod. cycle 9 = 0.300, Contrast = 1.350, Connect. = 0.884 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.29 - 2.59 - 2.26 - 2.05 - 1.90 - 1.78 - 1.69 - 1.62 - 1.55 - 1.47 0.825 0.871 0.875 0.878 0.860 0.864 0.868 0.854 0.819 0.765 0.957 0.978 0.983 0.981 0.975 0.970 0.969 0.956 0.918 0.881 N 2562 2561 2513 2531 2550 2703 2549 2384 2737 2280 Estimated mean FOM = 0.849 Pseudo-free CC = 87.24 % Best trace (cycle 1 with CC 54.76%) was saved as ./1vmg-1.5-parrot-noncs/1vmg-1.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.4 - Setup, data input and phasing 4.9 - FFTs and peak-searches 14.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 413.2 - Tripeptide search 2859.1 - Chain tracing 0.0 - NCS analysis 5.8 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:54:29 Total time: 3299.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 55.24 Used memory is bytes: 9499384