++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:13 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-hancs/1vmg-1.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.ins Phases from ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.phi Native data from ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.hkl Listing output to ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.lst Phases output to ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.phs Poly-Ala trace output to ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.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-hancs/1vmg-1.5-parrot-hancs.phi 25370 Reflections read from file ./1vmg-1.5-parrot-hancs/1vmg-1.5-parrot-hancs.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 = 0.300, Contrast = 0.536, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.748, Connect. = 0.805 for dens.mod. cycle 2 = 0.300, Contrast = 1.122, Connect. = 0.855 for dens.mod. cycle 3 = 0.300, Contrast = 1.238, Connect. = 0.868 for dens.mod. cycle 4 = 0.300, Contrast = 1.287, Connect. = 0.875 for dens.mod. cycle 5 = 0.300, Contrast = 1.313, Connect. = 0.878 for dens.mod. cycle 6 = 0.300, Contrast = 1.327, Connect. = 0.880 for dens.mod. cycle 7 = 0.300, Contrast = 1.335, Connect. = 0.882 for dens.mod. cycle 8 = 0.300, Contrast = 1.339, Connect. = 0.883 for dens.mod. cycle 9 = 0.300, Contrast = 1.343, Connect. = 0.883 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 603 peaks > 0.5 sigma used to seed fragment search Space for about 166 unique residues taking solvent into account 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 32.815 2.441 0.738 0.845 1.000 0.875 CA 2.033 B: 14 80.047 2.714 1.635 0.915 1.000 0.769 CB 2.193 C: 22 81.754 2.713 1.251 0.935 0.952 0.857 C 2.137 D: 25 103.831 2.726 1.537 0.947 1.000 0.875 C 2.118 22 residues pruned to eliminate duplicates E: 25 93.210 2.724 1.283 0.950 1.000 0.958 C 2.110 25 residues pruned to eliminate duplicates F: 12 54.271 2.680 1.029 0.909 1.000 0.818 C 2.136 12 residues pruned to eliminate duplicates G: 25 104.543 2.711 1.684 0.921 0.958 0.833 C 2.154 25 residues pruned to eliminate duplicates H: 11 39.319 2.329 1.048 0.914 1.000 0.800 CA 1.843 10 residues pruned to eliminate duplicates I: 25 107.652 2.753 1.614 0.942 0.958 0.833 CB 2.210 25 residues pruned to eliminate duplicates J: 13 54.320 2.717 0.914 0.909 1.000 0.833 CB 2.140 13 residues pruned to eliminate duplicates K: 24 96.368 2.827 1.201 0.953 0.957 0.826 CB 2.324 24 residues pruned to eliminate duplicates L: 14 44.984 2.504 1.040 0.869 0.923 0.615 CB 1.932 14 residues pruned to eliminate duplicates M: 25 109.035 2.720 1.852 0.916 0.958 0.958 C 2.114 25 residues pruned to eliminate duplicates N: 25 99.277 2.715 1.422 0.951 1.000 0.750 C 2.125 25 residues pruned to eliminate duplicates O: 21 81.842 2.640 1.444 0.908 0.950 0.950 C 2.121 21 residues pruned to eliminate duplicates P: 23 98.708 2.756 1.546 0.949 0.955 0.864 C 2.168 24 residues pruned to eliminate duplicates Q: 25 98.600 2.698 1.585 0.931 0.958 0.875 C 2.104 25 residues pruned to eliminate duplicates R: 25 108.635 2.670 1.838 0.929 1.000 0.792 C 2.048 25 residues pruned to eliminate duplicates S: 12 32.103 2.207 0.952 0.832 0.909 0.909 C 1.856 T: 25 94.353 2.702 1.295 0.938 1.000 0.958 C 2.160 25 residues pruned to eliminate duplicates U: 25 90.282 2.690 1.345 0.903 0.958 0.833 C 2.174 25 residues pruned to eliminate duplicates V: 25 96.395 2.684 1.562 0.930 0.958 0.833 C 2.088 25 residues pruned to eliminate duplicates W: 12 39.568 2.322 1.084 0.885 1.000 0.909 CA 1.779 11 residues pruned to eliminate duplicates X: 15 46.151 2.522 1.055 0.839 0.929 0.714 CB 1.914 15 residues pruned to eliminate duplicates Y: 24 83.028 2.676 1.254 0.930 0.957 0.913 CB 2.098 24 residues pruned to eliminate duplicates Z: 23 90.396 2.751 1.172 0.952 1.000 0.909 CB 2.221 23 residues pruned to eliminate duplicates Z: 13 50.066 2.704 0.807 0.895 1.000 0.750 CB 2.121 13 residues pruned to eliminate duplicates Z: 12 38.449 2.335 1.136 0.866 0.909 0.909 CB 1.872 12 residues pruned to eliminate duplicates Z: 23 102.964 2.851 1.309 0.946 1.000 0.909 CB 2.305 24 residues pruned to eliminate duplicates Z: 25 90.574 2.706 1.302 0.916 0.958 0.958 C 2.188 25 residues pruned to eliminate duplicates Z: 8 47.616 2.849 0.911 0.912 1.000 1.000 C 2.342 8 residues pruned to eliminate duplicates Z: 25 91.105 2.699 1.233 0.937 1.000 0.958 C 2.148 25 residues pruned to eliminate duplicates Z: 25 102.544 2.704 1.561 0.953 1.000 0.958 C 2.079 25 residues pruned to eliminate duplicates Z: 12 43.996 2.656 0.990 0.902 0.909 0.909 CB 1.969 12 residues pruned to eliminate duplicates Z: 24 118.142 2.828 1.712 0.961 1.000 1.000 C 2.199 24 residues pruned to eliminate duplicates Z: 9 35.964 2.684 0.618 0.883 1.000 1.000 CB 2.118 9 residues pruned to eliminate duplicates Z: 24 94.176 2.681 1.567 0.944 0.913 0.826 CB 2.164 24 residues pruned to eliminate duplicates Z: 25 84.984 2.717 1.228 0.908 0.958 0.958 C 2.124 25 residues pruned to eliminate duplicates Z: 21 37.749 2.173 1.000 0.771 0.900 0.650 CB 1.698 Z: 15 51.106 2.546 1.318 0.884 0.857 0.786 CB 1.951 15 residues pruned to eliminate duplicates Z: 14 41.916 2.237 1.103 0.894 1.000 0.692 CA 1.773 14 residues pruned to eliminate duplicates Z: 14 32.566 2.474 0.610 0.875 0.923 0.846 CB 1.787 14 residues pruned to eliminate duplicates Z: 21 55.451 2.479 1.030 0.894 0.950 0.800 CB 1.860 21 residues pruned to eliminate duplicates Z: 22 60.525 2.359 1.188 0.884 1.000 0.810 CB 1.849 22 residues pruned to eliminate duplicates Z: 24 60.443 2.621 0.720 0.937 1.000 1.000 CB 1.947 24 residues pruned to eliminate duplicates Z: 14 43.513 2.323 0.994 0.943 1.000 0.923 CA 1.805 14 residues pruned to eliminate duplicates Z: 25 80.263 2.644 1.115 0.905 0.958 0.917 C 2.176 25 residues pruned to eliminate duplicates Z: 15 46.649 2.233 1.235 0.901 1.000 0.929 CA 1.784 15 residues pruned to eliminate duplicates Z: 12 32.474 2.318 0.833 0.878 0.909 0.909 CB 1.840 12 residues pruned to eliminate duplicates Z: 11 34.102 2.523 0.559 0.891 1.000 0.900 CB 1.970 11 residues pruned to eliminate duplicates Z: 24 108.022 2.792 1.470 0.940 1.000 0.870 C 2.269 24 residues pruned to eliminate duplicates Z: 25 91.929 2.701 1.195 0.958 1.000 0.958 C 2.172 25 residues pruned to eliminate duplicates Z: 10 34.470 2.615 0.727 0.906 0.889 0.889 C 2.036 10 residues pruned to eliminate duplicates Z: 25 97.158 2.674 1.502 0.915 1.000 0.917 CB 2.095 25 residues pruned to eliminate duplicates Z: 10 50.065 2.566 1.305 0.899 1.000 1.000 CA 2.018 13 residues pruned to eliminate duplicates Z: 13 44.183 2.699 0.671 0.929 1.000 0.917 CB 1.978 13 residues pruned to eliminate duplicates Z: 12 42.886 2.427 1.177 0.862 0.909 0.909 CA 1.977 12 residues pruned to eliminate duplicates Z: 25 103.154 2.735 1.771 0.916 0.958 0.917 C 2.048 25 residues pruned to eliminate duplicates Z: 21 67.848 2.503 1.093 0.920 1.000 1.000 CB 2.039 21 residues pruned to eliminate duplicates Z: 12 45.962 2.401 1.316 0.857 0.909 0.818 CA 2.020 11 residues pruned to eliminate duplicates Z: 13 39.933 2.433 0.769 0.942 1.000 0.917 CA 1.856 13 residues pruned to eliminate duplicates Z: 23 76.353 2.758 0.928 0.949 1.000 0.955 CB 2.112 23 residues pruned to eliminate duplicates Z: 24 123.142 2.763 1.937 0.960 1.000 0.870 C 2.167 24 residues pruned to eliminate duplicates Z: 13 50.673 2.525 1.192 0.925 0.917 0.917 CB 2.023 13 residues pruned to eliminate duplicates Z: 25 90.774 2.677 1.515 0.914 0.917 0.833 CB 2.123 25 residues pruned to eliminate duplicates Z: 23 117.554 2.751 1.913 0.966 1.000 0.909 CB 2.133 23 residues pruned to eliminate duplicates Z: 25 84.938 2.702 1.257 0.908 0.958 0.917 C 2.107 25 residues pruned to eliminate duplicates Z: 17 85.292 2.773 1.483 0.939 1.000 0.938 C 2.153 17 residues pruned to eliminate duplicates Z: 20 59.123 2.484 0.997 0.911 1.000 0.737 CB 1.937 20 residues pruned to eliminate duplicates Z: 9 30.691 2.248 0.969 0.897 1.000 1.000 CB 1.755 9 residues pruned to eliminate duplicates Z: 25 92.840 2.742 1.234 0.953 0.958 0.917 CB 2.221 25 residues pruned to eliminate duplicates Z: 25 92.327 2.690 1.259 0.959 1.000 0.917 C 2.125 25 residues pruned to eliminate duplicates Z: 24 105.145 2.833 1.363 0.956 1.000 0.957 C 2.249 24 residues pruned to eliminate duplicates Z: 25 92.680 2.688 1.289 0.947 1.000 0.875 C 2.124 25 residues pruned to eliminate duplicates Z: 50 130.724 2.668 1.712 0.731 0.980 0.796 CB 2.140 51 residues pruned to eliminate duplicates Z: 22 48.950 2.359 0.925 0.901 0.905 0.762 CB 1.856 22 residues pruned to eliminate duplicates Z: 12 50.976 2.520 1.185 0.949 1.000 0.909 CB 1.927 12 residues pruned to eliminate duplicates Z: 21 39.468 2.190 0.958 0.843 0.900 0.650 CB 1.704 21 residues pruned to eliminate duplicates Z: 13 66.322 2.512 1.588 0.941 1.000 0.917 C 2.044 14 residues pruned to eliminate duplicates Z: 11 26.323 2.022 0.804 0.837 1.000 0.700 C 1.707 11 residues pruned to eliminate duplicates Z: 11 18.067 1.997 0.811 0.761 0.900 0.700 CB 1.392 11 residues pruned to eliminate duplicates Z: 25 103.614 2.658 1.657 0.933 1.000 0.792 C 2.089 25 residues pruned to eliminate duplicates Z: 9 20.314 2.208 0.805 0.717 0.875 0.750 CB 1.693 9 residues pruned to eliminate duplicates Z: 21 60.339 2.480 1.052 0.919 0.950 0.850 CB 1.966 21 residues pruned to eliminate duplicates Z: 24 96.468 2.654 1.600 0.962 1.000 0.957 CB 1.994 24 residues pruned to eliminate duplicates Z: 7 15.251 2.304 0.529 0.764 0.833 0.833 C 1.677 7 residues pruned to eliminate duplicates Z: 11 44.323 2.284 1.565 0.898 1.000 0.800 C 1.712 11 residues pruned to eliminate duplicates Z: 14 31.741 2.223 0.785 0.895 0.923 0.769 CA 1.722 14 residues pruned to eliminate duplicates Z: 22 51.983 2.366 1.052 0.832 0.952 0.667 CB 1.842 21 residues pruned to eliminate duplicates Z: 23 56.749 2.469 1.163 0.725 0.909 0.864 CB 2.035 23 residues pruned to eliminate duplicates Z: 21 61.898 2.489 1.011 0.884 1.000 0.900 CB 1.998 21 residues pruned to eliminate duplicates Z: 23 92.727 2.672 1.557 0.930 1.000 0.909 CB 2.024 23 residues pruned to eliminate duplicates Z: 19 53.400 2.456 0.960 0.899 0.944 0.778 CB 1.979 19 residues pruned to eliminate duplicates Z: 48 137.461 2.729 1.677 0.777 0.979 0.809 C 2.196 48 residues pruned to eliminate duplicates Z: 7 6.272 1.705 0.953 0.534 0.667 0.500 CA 1.116 Z: 11 33.534 2.419 0.926 0.800 0.900 0.700 CB 1.946 11 residues pruned to eliminate duplicates Z: 10 24.354 2.004 0.742 0.912 1.000 0.889 CB 1.648 10 residues pruned to eliminate duplicates Z: 23 97.885 2.768 1.399 0.957 1.000 0.909 CB 2.156 23 residues pruned to eliminate duplicates Z: 17 57.311 2.487 1.397 0.771 0.938 0.875 CB 2.018 22 residues pruned to eliminate duplicates Z: 52 153.075 2.747 1.871 0.820 0.961 0.824 CB 2.143 52 residues pruned to eliminate duplicates Z: 22 103.433 2.867 1.381 0.961 1.000 0.905 CB 2.263 22 residues pruned to eliminate duplicates Z: 13 63.187 2.632 1.397 0.938 1.000 0.833 CB 2.011 13 residues pruned to eliminate duplicates Z: 34 73.693 2.422 1.194 0.774 1.000 0.788 CB 1.894 34 residues pruned to eliminate duplicates Z: 78 135.130 2.583 1.495 0.708 0.974 0.766 CB 2.031 78 residues pruned to eliminate duplicates Z: 21 57.355 2.444 0.987 0.902 1.000 0.800 CB 1.883 21 residues pruned to eliminate duplicates Z: 15 51.512 2.430 1.496 0.674 1.000 0.643 CA 1.934 12 residues pruned to eliminate duplicates Z: 11 12.706 1.713 0.852 0.630 0.800 0.600 CA 1.401 11 residues pruned to eliminate duplicates Z: 28 118.175 2.801 1.783 0.810 1.000 0.852 CA 2.226 28 residues pruned to eliminate duplicates Z: 24 79.459 2.727 1.514 0.738 0.957 0.870 CA 2.040 24 residues pruned to eliminate duplicates Z: 25 97.139 2.720 1.561 0.793 1.000 0.958 C 2.203 25 residues pruned to eliminate duplicates Z: 24 98.019 2.641 1.608 0.934 1.000 0.870 CB 2.069 24 residues pruned to eliminate duplicates Z: 15 20.414 2.033 0.757 0.555 0.929 0.714 CB 1.560 15 residues pruned to eliminate duplicates Z: 37 114.812 2.581 1.734 0.811 1.000 0.833 CB 2.069 37 residues pruned to eliminate duplicates Z: 17 50.550 2.437 1.155 0.715 1.000 0.812 CA 1.981 17 residues pruned to eliminate duplicates Z: 8 4.738 1.354 0.520 0.471 1.000 0.429 CA 0.896 Z: 23 46.940 2.388 1.177 0.689 0.909 0.636 CB 1.782 23 residues pruned to eliminate duplicates Z: 11 20.529 2.241 0.667 0.734 0.900 0.800 CB 1.564 11 residues pruned to eliminate duplicates Z: 15 41.301 2.341 1.111 0.705 1.000 0.929 CA 1.853 15 residues pruned to eliminate duplicates Z: 44 129.137 2.715 1.663 0.816 1.000 0.884 CB 2.070 44 residues pruned to eliminate duplicates Z: 6 12.555 2.026 0.972 0.682 0.800 0.400 C 1.486 6 residues pruned to eliminate duplicates Z: 14 40.333 2.323 0.803 0.950 1.000 1.000 CA 1.841 14 residues pruned to eliminate duplicates Z: 32 97.297 2.708 1.498 0.782 0.968 0.839 CB 2.081 32 residues pruned to eliminate duplicates Z: 8 43.945 2.838 1.220 0.768 1.000 1.000 CA 2.079 8 residues pruned to eliminate duplicates Z: 8 17.167 2.468 0.672 0.759 0.857 0.429 CB 1.457 8 residues pruned to eliminate duplicates Z: 37 99.584 2.683 1.531 0.746 0.917 0.861 C 2.140 37 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 50.93 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.858, Connect. = 0.834 for dens.mod. cycle 1 = 0.300, Contrast = 0.999, Connect. = 0.862 for dens.mod. cycle 2 = 0.300, Contrast = 1.213, Connect. = 0.876 for dens.mod. cycle 3 = 0.300, Contrast = 1.265, Connect. = 0.879 for dens.mod. cycle 4 = 0.300, Contrast = 1.301, Connect. = 0.881 for dens.mod. cycle 5 = 0.300, Contrast = 1.319, 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 = 1.346, Connect. = 0.884 for dens.mod. cycle 9 = 0.300, Contrast = 1.348, Connect. = 0.884 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 609 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: 24 102.269 2.820 1.300 0.923 1.000 0.870 C 2.310 B: 24 93.928 2.719 1.345 0.965 1.000 0.957 CB 2.098 C: 23 79.453 2.660 1.171 0.925 1.000 0.909 CB 2.059 24 residues pruned to eliminate duplicates D: 24 85.024 2.692 1.123 0.920 1.000 0.826 CB 2.184 24 residues pruned to eliminate duplicates E: 13 46.529 2.710 0.767 0.927 0.917 0.833 C 2.145 13 residues pruned to eliminate duplicates F: 15 67.448 2.761 1.130 0.906 1.000 0.786 CB 2.181 15 residues pruned to eliminate duplicates G: 25 101.257 2.764 1.328 0.954 1.000 0.917 C 2.208 25 residues pruned to eliminate duplicates H: 26 94.720 2.690 1.328 0.935 0.960 0.920 C 2.196 26 residues pruned to eliminate duplicates I: 24 114.299 2.897 1.439 0.955 0.957 0.870 C 2.423 24 residues pruned to eliminate duplicates J: 13 64.981 2.763 1.205 0.940 1.000 1.000 CB 2.139 13 residues pruned to eliminate duplicates K: 24 117.474 2.894 1.413 0.958 1.000 0.957 C 2.406 24 residues pruned to eliminate duplicates L: 25 95.224 2.764 1.226 0.922 1.000 0.917 C 2.222 25 residues pruned to eliminate duplicates M: 23 106.031 2.794 1.594 0.956 1.000 0.909 CB 2.142 23 residues pruned to eliminate duplicates N: 27 94.621 2.607 1.449 0.906 1.000 0.885 CB 2.067 27 residues pruned to eliminate duplicates O: 24 74.242 2.675 0.933 0.910 0.957 0.870 CB 2.220 24 residues pruned to eliminate duplicates P: 11 41.090 2.475 1.042 0.881 1.000 1.000 CA 1.862 Q: 25 116.186 2.769 1.710 0.929 1.000 0.792 C 2.211 25 residues pruned to eliminate duplicates R: 24 80.393 2.522 1.486 0.914 0.913 0.783 CB 2.071 24 residues pruned to eliminate duplicates S: 25 95.968 2.748 1.342 0.921 0.958 0.917 C 2.236 25 residues pruned to eliminate duplicates T: 24 105.906 2.865 1.300 0.926 1.000 0.913 C 2.349 24 residues pruned to eliminate duplicates U: 9 50.238 2.664 1.188 0.910 1.000 1.000 CB 2.162 9 residues pruned to eliminate duplicates V: 25 91.032 2.806 1.225 0.909 0.917 0.875 C 2.305 25 residues pruned to eliminate duplicates W: 11 54.424 2.545 1.425 0.892 1.000 1.000 CA 2.003 11 residues pruned to eliminate duplicates X: 23 104.518 2.772 1.615 0.938 0.955 0.773 C 2.239 23 residues pruned to eliminate duplicates Y: 15 65.980 2.568 1.603 0.913 0.929 0.786 CB 2.010 15 residues pruned to eliminate duplicates Z: 11 43.363 2.697 0.945 0.918 0.900 0.700 C 2.048 11 residues pruned to eliminate duplicates Z: 24 121.323 2.870 1.656 0.962 1.000 0.696 C 2.270 24 residues pruned to eliminate duplicates Z: 25 112.716 2.779 1.818 0.921 0.958 0.875 C 2.157 25 residues pruned to eliminate duplicates Z: 25 103.374 2.783 1.657 0.899 0.917 0.833 CB 2.227 25 residues pruned to eliminate duplicates Z: 24 125.027 2.901 1.658 0.960 1.000 1.000 C 2.316 24 residues pruned to eliminate duplicates Z: 25 95.912 2.751 1.264 0.934 1.000 0.917 C 2.191 25 residues pruned to eliminate duplicates Z: 11 45.575 2.548 1.066 0.893 1.000 0.900 CA 1.964 11 residues pruned to eliminate duplicates Z: 24 82.827 2.723 1.190 0.923 0.957 0.826 CB 2.128 24 residues pruned to eliminate duplicates Z: 15 56.382 2.768 0.920 0.950 1.000 1.000 CB 1.957 15 residues pruned to eliminate duplicates Z: 22 59.262 2.401 0.982 0.893 0.952 0.905 CA 2.049 Z: 14 39.255 2.348 0.747 0.899 1.000 0.769 CA 1.898 14 residues pruned to eliminate duplicates Z: 24 102.559 2.838 1.279 0.936 1.000 0.957 C 2.302 24 residues pruned to eliminate duplicates Z: 23 67.036 2.716 0.958 0.911 0.909 0.909 CB 2.095 23 residues pruned to eliminate duplicates Z: 25 97.423 2.752 1.473 0.917 0.958 0.792 C 2.152 25 residues pruned to eliminate duplicates Z: 13 40.335 2.260 1.167 0.876 1.000 0.917 CB 1.729 13 residues pruned to eliminate duplicates Z: 13 76.150 2.762 1.537 0.935 1.000 0.917 C 2.187 13 residues pruned to eliminate duplicates Z: 14 46.611 2.403 1.016 0.934 0.923 0.923 CA 2.017 14 residues pruned to eliminate duplicates Z: 24 68.471 2.685 0.865 0.931 0.957 0.870 CB 2.083 24 residues pruned to eliminate duplicates Z: 13 45.486 2.467 1.069 0.936 0.917 0.833 CA 1.954 13 residues pruned to eliminate duplicates Z: 22 57.747 2.408 0.914 0.905 1.000 0.857 CB 1.945 22 residues pruned to eliminate duplicates Z: 13 49.139 2.730 0.661 0.934 1.000 1.000 CB 2.181 13 residues pruned to eliminate duplicates Z: 25 103.908 2.710 1.451 0.928 1.000 0.833 C 2.236 25 residues pruned to eliminate duplicates Z: 22 51.852 2.383 0.928 0.911 0.952 0.952 CB 1.833 22 residues pruned to eliminate duplicates Z: 25 104.194 2.777 1.400 0.952 1.000 0.875 C 2.197 25 residues pruned to eliminate duplicates Z: 22 100.292 2.906 1.253 0.932 1.000 0.905 CB 2.334 23 residues pruned to eliminate duplicates Z: 19 51.831 2.566 0.760 0.907 0.944 0.889 CB 2.036 19 residues pruned to eliminate duplicates Z: 11 45.878 2.522 1.110 0.885 1.000 1.000 CA 1.968 11 residues pruned to eliminate duplicates Z: 12 40.945 2.447 1.099 0.860 0.909 0.909 CA 1.945 12 residues pruned to eliminate duplicates Z: 10 51.408 2.608 1.202 0.902 1.000 1.000 CA 2.128 10 residues pruned to eliminate duplicates Z: 25 100.795 2.760 1.363 0.954 1.000 0.875 C 2.170 25 residues pruned to eliminate duplicates Z: 12 43.952 2.405 1.333 0.850 0.909 0.909 CA 1.924 12 residues pruned to eliminate duplicates Z: 12 52.776 2.603 0.968 0.939 1.000 1.000 CB 2.158 12 residues pruned to eliminate duplicates Z: 26 88.373 2.667 1.298 0.900 0.960 0.880 C 2.146 26 residues pruned to eliminate duplicates Z: 24 113.080 2.700 1.846 0.970 1.000 0.913 CB 2.088 23 residues pruned to eliminate duplicates Z: 15 41.115 2.313 1.003 0.876 0.929 0.857 CB 1.856 15 residues pruned to eliminate duplicates Z: 25 124.286 2.731 1.982 0.965 1.000 0.917 C 2.126 25 residues pruned to eliminate duplicates Z: 9 40.529 2.601 0.963 0.863 1.000 0.875 C 2.060 9 residues pruned to eliminate duplicates Z: 24 61.787 2.645 0.674 0.950 1.000 0.957 CB 2.007 24 residues pruned to eliminate duplicates Z: 24 99.777 2.720 1.478 0.934 1.000 0.913 CB 2.154 24 residues pruned to eliminate duplicates Z: 25 98.838 2.767 1.327 0.945 0.958 0.875 CB 2.262 25 residues pruned to eliminate duplicates Z: 25 92.144 2.788 1.303 0.910 0.958 0.917 C 2.169 25 residues pruned to eliminate duplicates Z: 10 39.217 2.652 0.962 0.809 0.889 0.889 CB 2.160 10 residues pruned to eliminate duplicates Z: 12 49.808 2.561 1.036 0.941 1.000 0.909 CB 1.999 12 residues pruned to eliminate duplicates Z: 10 23.512 2.162 0.566 0.905 1.000 0.889 CB 1.648 10 residues pruned to eliminate duplicates Z: 84 167.040 2.706 1.543 0.784 0.964 0.807 CB 2.153 80 residues pruned to eliminate duplicates Z: 13 54.103 2.531 1.142 0.942 1.000 1.000 CB 1.998 13 residues pruned to eliminate duplicates Z: 24 84.048 2.668 1.360 0.913 0.957 0.783 CB 2.059 24 residues pruned to eliminate duplicates Z: 13 43.194 2.493 0.976 0.939 0.917 0.917 CB 1.919 13 residues pruned to eliminate duplicates Z: 25 82.893 2.737 1.251 0.881 0.917 0.792 C 2.170 25 residues pruned to eliminate duplicates Z: 24 112.844 2.848 1.480 0.945 1.000 0.870 C 2.306 24 residues pruned to eliminate duplicates Z: 24 125.123 2.815 1.822 0.955 1.000 0.826 C 2.257 24 residues pruned to eliminate duplicates Z: 42 123.476 2.769 1.703 0.758 0.927 0.780 C 2.210 42 residues pruned to eliminate duplicates Z: 12 41.839 2.388 1.332 0.807 0.909 0.909 CA 1.906 12 residues pruned to eliminate duplicates Z: 10 24.703 2.000 0.858 0.889 1.000 0.889 C 1.595 10 residues pruned to eliminate duplicates Z: 21 46.368 2.279 1.072 0.898 0.900 0.750 CB 1.745 21 residues pruned to eliminate duplicates Z: 11 43.907 2.440 1.244 0.860 1.000 0.800 CA 1.865 11 residues pruned to eliminate duplicates Z: 11 25.790 1.969 0.901 0.802 1.000 0.900 CA 1.673 11 residues pruned to eliminate duplicates Z: 13 62.008 2.591 1.265 0.943 1.000 0.917 C 2.115 13 residues pruned to eliminate duplicates Z: 21 42.342 2.176 1.083 0.887 0.950 0.850 CB 1.585 21 residues pruned to eliminate duplicates Z: 11 44.970 2.580 0.948 0.923 1.000 1.000 CA 1.989 14 residues pruned to eliminate duplicates Z: 25 113.314 2.704 1.787 0.901 1.000 0.750 C 2.190 25 residues pruned to eliminate duplicates Z: 12 48.360 2.292 1.492 0.883 1.000 0.909 CB 1.846 12 residues pruned to eliminate duplicates Z: 14 49.222 2.634 1.142 0.766 1.000 0.692 CB 1.911 14 residues pruned to eliminate duplicates Z: 24 101.601 2.855 1.260 0.949 1.000 0.957 C 2.267 24 residues pruned to eliminate duplicates Z: 18 48.810 2.429 1.126 0.772 1.000 0.824 CB 1.802 18 residues pruned to eliminate duplicates Z: 85 170.543 2.713 1.482 0.794 0.988 0.750 CB 2.162 84 residues pruned to eliminate duplicates Z: 82 150.418 2.737 1.238 0.778 0.963 0.815 CB 2.217 82 residues pruned to eliminate duplicates Z: 22 60.074 2.413 1.113 0.895 1.000 0.810 CB 1.844 22 residues pruned to eliminate duplicates Z: 9 29.371 2.215 0.878 0.891 1.000 0.875 CB 1.795 9 residues pruned to eliminate duplicates Z: 23 92.121 2.770 1.270 0.944 0.955 0.818 C 2.267 23 residues pruned to eliminate duplicates Z: 25 97.563 2.689 1.300 0.942 1.000 0.833 CA 2.233 25 residues pruned to eliminate duplicates Z: 23 85.299 2.764 1.270 0.934 0.955 0.727 CB 2.118 23 residues pruned to eliminate duplicates Z: 17 52.686 2.492 1.176 0.754 0.938 0.875 C 2.067 17 residues pruned to eliminate duplicates Z: 25 95.056 2.717 1.541 0.893 0.958 0.917 C 2.106 25 residues pruned to eliminate duplicates Z: 9 2.667 1.232 0.172 0.327 0.875 0.500 N 0.902 Z: 33 51.658 2.247 1.166 0.641 0.938 0.750 CB 1.755 33 residues pruned to eliminate duplicates Z: 69 140.791 2.701 1.604 0.721 0.941 0.721 CB 2.113 69 residues pruned to eliminate duplicates Z: 21 61.238 2.463 1.024 0.897 1.000 0.700 CB 1.966 21 residues pruned to eliminate duplicates Z: 20 86.984 2.861 1.479 0.743 1.000 0.895 CA 2.264 20 residues pruned to eliminate duplicates Z: 11 31.141 2.220 1.065 0.705 1.000 1.000 C 1.782 11 residues pruned to eliminate duplicates Z: 15 29.683 2.331 1.019 0.523 0.857 0.786 CB 1.922 15 residues pruned to eliminate duplicates Z: 36 93.245 2.604 1.241 0.812 1.000 0.800 CB 2.059 36 residues pruned to eliminate duplicates Z: 7 11.248 1.918 0.629 0.642 1.000 0.667 CA 1.287 7 residues pruned to eliminate duplicates Z: 6 2.786 1.862 0.056 0.326 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 14 22.486 2.096 1.066 0.438 1.000 0.615 CB 1.536 20 residues pruned to eliminate duplicates Z: 38 85.848 2.587 1.529 0.652 0.865 0.730 CB 2.165 38 residues pruned to eliminate duplicates Z: 32 114.424 2.832 1.499 0.812 1.000 0.839 CA 2.214 32 residues pruned to eliminate duplicates Z: 13 45.171 2.480 1.205 0.751 1.000 0.500 C 1.906 13 residues pruned to eliminate duplicates Z: 18 67.043 2.719 1.389 0.697 1.000 0.824 CA 2.092 18 residues pruned to eliminate duplicates Z: 23 111.112 2.784 1.727 0.956 0.955 0.818 C 2.245 23 residues pruned to eliminate duplicates Z: 55 143.647 2.831 1.333 0.779 1.000 0.852 CB 2.313 55 residues pruned to eliminate duplicates Z: 14 48.069 2.404 1.147 0.933 0.923 0.923 CA 1.951 14 residues pruned to eliminate duplicates Z: 21 45.714 2.345 0.913 0.868 0.950 0.700 CB 1.752 21 residues pruned to eliminate duplicates Z: 40 110.157 2.738 1.303 0.768 0.974 0.897 CB 2.264 40 residues pruned to eliminate duplicates Z: 25 99.484 2.799 1.520 0.776 1.000 0.917 CA 2.256 25 residues pruned to eliminate duplicates Z: 12 59.025 2.656 1.530 0.760 1.000 0.727 CB 2.102 12 residues pruned to eliminate duplicates Z: 25 85.535 2.650 1.507 0.683 1.000 0.833 CB 2.222 26 residues pruned to eliminate duplicates Z: 7 3.306 1.552 0.331 0.305 0.833 0.500 CA 0.975 7 residues pruned to eliminate duplicates Z: 21 37.307 2.226 0.839 0.877 0.900 0.550 CB 1.645 21 residues pruned to eliminate duplicates Z: 7 11.488 1.923 0.517 0.837 1.000 0.500 N 1.203 7 residues pruned to eliminate duplicates Z: 7 24.268 2.455 0.990 0.829 0.833 0.667 CB 1.830 7 residues pruned to eliminate duplicates Z: 40 115.602 2.719 1.356 0.773 1.000 0.897 CB 2.270 40 residues pruned to eliminate duplicates Z: 8 15.892 2.231 0.769 0.467 1.000 0.857 CA 1.573 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 34 79.586 2.564 1.081 0.801 0.970 0.848 CB 2.058 34 residues pruned to eliminate duplicates Z: 25 63.032 2.526 1.136 0.793 0.958 0.833 CB 1.923 25 residues pruned to eliminate duplicates Z: 83 150.083 2.737 1.280 0.776 0.951 0.866 CB 2.189 83 residues pruned to eliminate duplicates Z: 24 63.346 2.462 1.278 0.797 0.913 0.826 CB 1.990 24 residues pruned to eliminate duplicates Z: 20 60.205 2.511 0.981 0.902 0.947 0.842 CB 2.092 20 residues pruned to eliminate duplicates Z: 25 54.752 2.432 1.067 0.748 0.917 0.833 CB 1.943 25 residues pruned to eliminate duplicates Z: 25 48.309 2.455 0.955 0.710 0.875 0.875 CB 1.942 25 residues pruned to eliminate duplicates Z: 19 56.004 2.383 1.219 0.740 1.000 0.833 CB 2.013 19 residues pruned to eliminate duplicates Z: 16 59.741 2.597 1.138 0.789 1.000 0.867 CB 2.155 16 residues pruned to eliminate duplicates Z: 25 48.171 2.420 0.922 0.745 0.875 0.833 CB 1.941 25 residues pruned to eliminate duplicates Z: 83 143.493 2.692 1.291 0.756 0.963 0.817 CB 2.123 83 residues pruned to eliminate duplicates Z: 25 60.345 2.430 1.083 0.818 0.958 0.750 CB 1.927 25 residues pruned to eliminate duplicates Z: 40 82.296 2.607 0.989 0.789 0.974 0.872 CB 2.023 40 residues pruned to eliminate duplicates Z: 26 58.436 2.463 1.094 0.752 0.960 0.880 CB 1.885 26 residues pruned to eliminate duplicates Z: 69 113.243 2.601 1.187 0.722 0.956 0.794 CB 2.066 69 residues pruned to eliminate duplicates Z: 10 28.695 2.433 1.039 0.751 0.889 0.667 CB 1.734 10 residues pruned to eliminate duplicates Z: 84 165.894 2.781 1.284 0.799 0.988 0.819 CB 2.234 84 residues pruned to eliminate duplicates Z: 24 34.235 2.300 1.065 0.664 0.826 0.696 CB 1.562 24 residues pruned to eliminate duplicates Z: 39 85.117 2.615 1.108 0.806 0.974 0.789 CB 1.970 39 residues pruned to eliminate duplicates Z: 24 69.564 2.709 1.162 0.832 0.957 0.783 CB 1.944 24 residues pruned to eliminate duplicates Z: 28 70.656 2.594 1.095 0.803 0.963 0.778 CB 1.994 28 residues pruned to eliminate duplicates Z: 85 160.511 2.738 1.284 0.788 0.988 0.833 CB 2.200 85 residues pruned to eliminate duplicates Z: 84 166.157 2.768 1.346 0.800 0.976 0.867 CB 2.214 84 residues pruned to eliminate duplicates Z: 63 156.717 2.827 1.429 0.792 0.984 0.871 CB 2.279 63 residues pruned to eliminate duplicates Z: 64 142.837 2.775 1.335 0.780 0.968 0.841 CB 2.242 64 residues pruned to eliminate duplicates Z: 64 149.812 2.788 1.393 0.787 0.984 0.873 CB 2.234 64 residues pruned to eliminate duplicates Z: 64 148.191 2.774 1.458 0.771 0.968 0.794 CB 2.225 64 residues pruned to eliminate duplicates Z: 84 175.943 2.770 1.430 0.804 0.988 0.807 CB 2.227 84 residues pruned to eliminate duplicates Z: 82 163.344 2.735 1.461 0.773 0.963 0.778 CB 2.199 82 residues pruned to eliminate duplicates Z: 23 88.049 2.793 1.052 0.948 1.000 0.955 CB 2.262 23 residues pruned to eliminate duplicates Z: 62 149.428 2.813 1.314 0.798 0.984 0.820 CB 2.301 62 residues pruned to eliminate duplicates Z: 82 161.385 2.752 1.385 0.782 0.975 0.802 CB 2.185 82 residues pruned to eliminate duplicates Z: 81 172.334 2.769 1.514 0.778 0.963 0.812 CB 2.251 81 residues pruned to eliminate duplicates Z: 63 154.296 2.808 1.393 0.798 1.000 0.855 CB 2.247 63 residues pruned to eliminate duplicates Z: 83 159.512 2.704 1.459 0.762 0.976 0.817 CB 2.152 83 residues pruned to eliminate duplicates Z: 69 145.202 2.720 1.441 0.729 0.956 0.824 CB 2.257 69 residues pruned to eliminate duplicates Z: 50 136.477 2.739 1.668 0.734 0.959 0.816 C 2.254 50 residues pruned to eliminate duplicates Z: 51 126.464 2.681 1.546 0.736 0.960 0.820 CB 2.208 51 residues pruned to eliminate duplicates Z: 63 156.634 2.759 1.562 0.794 0.984 0.871 CB 2.211 63 residues pruned to eliminate duplicates Z: 62 133.656 2.692 1.522 0.708 0.951 0.787 CB 2.194 62 residues pruned to eliminate duplicates Z: 51 130.491 2.720 1.417 0.741 1.000 0.800 CB 2.262 51 residues pruned to eliminate duplicates Z: 48 144.398 2.831 1.573 0.769 0.979 0.872 C 2.328 48 residues pruned to eliminate duplicates Z: 49 141.613 2.816 1.567 0.764 0.979 0.833 CB 2.285 49 residues pruned to eliminate duplicates Z: 49 140.401 2.799 1.585 0.747 0.979 0.812 C 2.294 49 residues pruned to eliminate duplicates Z: 61 136.291 2.736 1.499 0.734 0.967 0.817 CB 2.156 61 residues pruned to eliminate duplicates Z: 49 142.304 2.797 1.594 0.746 0.979 0.812 C 2.319 49 residues pruned to eliminate duplicates Z: 47 154.900 2.874 1.618 0.777 1.000 0.848 C 2.377 47 residues pruned to eliminate duplicates Z: 24 104.284 2.808 1.399 0.925 1.000 0.913 C 2.266 24 residues pruned to eliminate duplicates Z: 61 128.271 2.675 1.509 0.685 0.967 0.833 CB 2.154 61 residues pruned to eliminate duplicates Z: 49 125.519 2.727 1.552 0.744 0.917 0.792 C 2.284 49 residues pruned to eliminate duplicates Z: 49 132.103 2.735 1.487 0.751 0.979 0.792 CB 2.288 49 residues pruned to eliminate duplicates Z: 50 135.797 2.768 1.551 0.738 0.959 0.857 C 2.314 50 residues pruned to eliminate duplicates Z: 48 148.815 2.827 1.614 0.758 1.000 0.851 C 2.336 48 residues pruned to eliminate duplicates Z: 49 142.172 2.808 1.598 0.761 0.958 0.854 CB 2.328 49 residues pruned to eliminate duplicates Z: 48 154.385 2.831 1.690 0.782 1.000 0.809 CB 2.306 48 residues pruned to eliminate duplicates Z: 48 149.123 2.814 1.618 0.760 1.000 0.745 C 2.342 48 residues pruned to eliminate duplicates Z: 79 123.001 2.562 1.452 0.652 0.923 0.679 CB 2.086 79 residues pruned to eliminate duplicates Z: 49 149.996 2.769 1.797 0.764 0.979 0.812 CB 2.258 49 residues pruned to eliminate duplicates Z: 84 185.337 2.754 1.623 0.806 0.988 0.795 CB 2.183 84 residues pruned to eliminate duplicates Z: 25 119.026 2.765 1.843 0.956 1.000 0.792 C 2.123 25 residues pruned to eliminate duplicates Z: 49 154.026 2.802 1.817 0.749 0.979 0.729 CB 2.303 49 residues pruned to eliminate duplicates Z: 26 115.779 2.721 1.836 0.919 0.960 0.720 C 2.203 26 residues pruned to eliminate duplicates Z: 48 146.932 2.820 1.685 0.767 0.957 0.830 C 2.333 48 residues pruned to eliminate duplicates Z: 48 151.570 2.804 1.732 0.770 0.979 0.809 CB 2.322 48 residues pruned to eliminate duplicates Z: 61 178.663 2.844 1.772 0.810 0.983 0.850 CB 2.272 61 residues pruned to eliminate duplicates Z: 59 158.414 2.806 1.651 0.753 0.966 0.759 CB 2.310 59 residues pruned to eliminate duplicates Z: 48 139.058 2.787 1.632 0.745 0.979 0.830 C 2.269 48 residues pruned to eliminate duplicates Z: 60 161.888 2.747 1.716 0.750 1.000 0.763 CB 2.259 60 residues pruned to eliminate duplicates Z: 16 54.865 2.510 1.607 0.645 0.933 0.733 CB 2.025 16 residues pruned to eliminate duplicates Z: 12 45.559 2.407 1.167 0.894 1.000 0.636 CA 1.890 12 residues pruned to eliminate duplicates Z: 50 142.239 2.736 1.708 0.733 0.980 0.735 C 2.270 50 residues pruned to eliminate duplicates Z: 49 157.731 2.806 1.782 0.772 1.000 0.771 CB 2.292 49 residues pruned to eliminate duplicates Z: 49 142.745 2.764 1.717 0.767 0.958 0.750 CB 2.259 49 residues pruned to eliminate duplicates Z: 82 172.050 2.724 1.579 0.764 0.975 0.827 CB 2.207 82 residues pruned to eliminate duplicates Z: 62 168.465 2.785 1.840 0.789 0.951 0.787 CB 2.226 62 residues pruned to eliminate duplicates Z: 48 157.828 2.858 1.723 0.780 1.000 0.851 CB 2.310 48 residues pruned to eliminate duplicates Z: 50 142.042 2.741 1.700 0.725 0.980 0.857 CA 2.285 50 residues pruned to eliminate duplicates Z: 62 174.362 2.790 1.804 0.794 0.984 0.836 CB 2.242 62 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 84 CC for partial structure against native data = 52.29 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.872, Connect. = 0.836 for dens.mod. cycle 1 = 0.300, Contrast = 1.003, Connect. = 0.861 for dens.mod. cycle 2 = 0.300, Contrast = 1.209, Connect. = 0.876 for dens.mod. cycle 3 = 0.300, Contrast = 1.260, Connect. = 0.879 for dens.mod. cycle 4 = 0.300, Contrast = 1.297, Connect. = 0.881 for dens.mod. cycle 5 = 0.300, Contrast = 1.313, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.328, Connect. = 0.882 for dens.mod. cycle 7 = 0.300, Contrast = 1.335, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.341, Connect. = 0.883 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) 616 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: 25 96.481 2.763 1.243 0.959 1.000 1.000 C 2.179 B: 23 75.129 2.730 1.111 0.936 0.955 0.909 CB 2.027 C: 15 55.784 2.542 1.119 0.834 1.000 0.857 CB 2.075 15 residues pruned to eliminate duplicates D: 11 37.898 2.467 0.925 0.863 1.000 0.900 C 1.851 11 residues pruned to eliminate duplicates E: 15 63.408 2.551 1.662 0.908 0.929 0.857 CB 1.908 15 residues pruned to eliminate duplicates F: 24 114.453 2.873 1.445 0.959 1.000 1.000 C 2.329 25 residues pruned to eliminate duplicates G: 24 81.183 2.707 1.081 0.965 1.000 0.913 CB 2.051 23 residues pruned to eliminate duplicates H: 25 100.661 2.756 1.296 0.951 1.000 0.917 C 2.239 25 residues pruned to eliminate duplicates I: 25 101.119 2.756 1.480 0.924 0.958 0.958 C 2.213 25 residues pruned to eliminate duplicates J: 13 56.278 2.733 1.021 0.939 1.000 0.833 CB 2.044 13 residues pruned to eliminate duplicates K: 25 86.587 2.760 1.191 0.895 0.958 0.917 C 2.187 25 residues pruned to eliminate duplicates L: 24 94.867 2.669 1.463 0.933 1.000 0.826 CB 2.100 24 residues pruned to eliminate duplicates M: 9 33.425 2.402 1.433 0.732 0.875 0.875 CA 1.875 9 residues pruned to eliminate duplicates N: 25 98.347 2.772 1.234 0.947 1.000 1.000 C 2.241 24 residues pruned to eliminate duplicates O: 15 53.488 2.742 0.866 0.946 1.000 0.857 CB 1.932 15 residues pruned to eliminate duplicates P: 26 107.303 2.701 1.627 0.905 1.000 0.760 C 2.153 25 residues pruned to eliminate duplicates Q: 12 41.591 2.406 0.967 0.888 1.000 0.909 CA 1.910 R: 25 102.663 2.727 1.415 0.931 1.000 0.833 C 2.224 26 residues pruned to eliminate duplicates S: 25 96.441 2.791 1.274 0.932 0.958 0.833 CB 2.259 25 residues pruned to eliminate duplicates T: 24 100.289 2.836 1.226 0.943 1.000 0.913 C 2.295 24 residues pruned to eliminate duplicates U: 24 101.895 2.700 1.603 0.937 0.957 0.913 CB 2.200 24 residues pruned to eliminate duplicates V: 25 111.352 2.763 1.653 0.953 0.958 0.750 C 2.227 25 residues pruned to eliminate duplicates W: 12 51.123 2.408 1.445 0.892 1.000 0.909 CA 1.880 12 residues pruned to eliminate duplicates X: 24 130.972 2.889 1.845 0.958 1.000 0.826 C 2.279 25 residues pruned to eliminate duplicates Y: 15 43.576 2.530 0.928 0.874 0.857 0.714 C 2.028 15 residues pruned to eliminate duplicates Z: 12 40.868 2.288 1.013 0.885 1.000 0.909 C 1.931 12 residues pruned to eliminate duplicates Z: 24 112.202 2.820 1.564 0.953 1.000 0.957 C 2.227 24 residues pruned to eliminate duplicates Z: 25 97.336 2.755 1.249 0.949 1.000 0.958 C 2.212 25 residues pruned to eliminate duplicates Z: 26 109.346 2.749 1.533 0.902 1.000 0.840 C 2.239 26 residues pruned to eliminate duplicates Z: 14 59.697 2.783 1.049 0.929 0.923 0.846 C 2.201 14 residues pruned to eliminate duplicates Z: 24 95.574 2.846 1.070 0.941 1.000 0.957 C 2.347 24 residues pruned to eliminate duplicates Z: 23 94.586 2.789 1.289 0.939 1.000 0.727 CB 2.196 23 residues pruned to eliminate duplicates Z: 24 102.396 2.714 1.594 0.931 1.000 0.913 CB 2.118 24 residues pruned to eliminate duplicates Z: 21 56.310 2.511 0.906 0.904 0.950 0.700 CB 1.973 Z: 15 63.449 2.584 1.391 0.929 0.929 0.786 C 2.069 15 residues pruned to eliminate duplicates Z: 14 42.767 2.403 0.916 0.945 1.000 0.923 CB 1.782 14 residues pruned to eliminate duplicates Z: 14 45.861 2.401 0.867 0.937 1.000 1.000 CA 1.974 14 residues pruned to eliminate duplicates Z: 11 44.960 2.455 1.190 0.834 1.000 0.800 C 1.983 11 residues pruned to eliminate duplicates Z: 14 45.059 2.304 1.066 0.903 1.000 0.923 CB 1.872 14 residues pruned to eliminate duplicates Z: 21 59.237 2.538 0.877 0.909 1.000 0.950 CB 1.974 21 residues pruned to eliminate duplicates Z: 13 33.522 2.469 0.486 0.924 1.000 1.000 CA 1.852 13 residues pruned to eliminate duplicates Z: 24 116.295 2.850 1.552 0.929 1.000 0.870 C 2.334 24 residues pruned to eliminate duplicates Z: 10 51.644 2.638 1.260 0.863 1.000 0.889 CA 2.119 10 residues pruned to eliminate duplicates Z: 25 93.013 2.824 1.236 0.909 0.917 0.792 CB 2.329 25 residues pruned to eliminate duplicates Z: 12 42.154 2.450 1.130 0.875 0.909 0.909 CA 1.948 12 residues pruned to eliminate duplicates Z: 14 47.438 2.461 1.054 0.882 1.000 0.769 C 1.883 14 residues pruned to eliminate duplicates Z: 11 51.737 2.529 1.367 0.924 1.000 0.800 CA 1.919 11 residues pruned to eliminate duplicates Z: 25 101.993 2.741 1.698 0.890 0.958 0.792 C 2.114 25 residues pruned to eliminate duplicates Z: 12 44.103 2.420 1.314 0.859 0.909 0.727 CA 1.923 12 residues pruned to eliminate duplicates Z: 22 57.567 2.407 0.957 0.909 1.000 0.857 CB 1.892 22 residues pruned to eliminate duplicates Z: 25 100.601 2.796 1.521 0.909 0.958 0.917 C 2.157 25 residues pruned to eliminate duplicates Z: 15 56.014 2.554 1.120 0.847 1.000 0.857 CA 2.054 15 residues pruned to eliminate duplicates Z: 22 56.892 2.426 0.879 0.899 1.000 0.762 CB 1.947 21 residues pruned to eliminate duplicates Z: 25 82.722 2.738 0.897 0.949 1.000 0.958 C 2.243 25 residues pruned to eliminate duplicates Z: 24 102.004 2.698 1.739 0.955 0.957 0.957 CB 2.068 24 residues pruned to eliminate duplicates Z: 11 46.677 2.535 1.207 0.884 1.000 0.900 CA 1.906 11 residues pruned to eliminate duplicates Z: 14 43.641 2.412 0.957 0.876 0.923 0.769 CB 2.020 14 residues pruned to eliminate duplicates Z: 25 120.436 2.728 1.898 0.959 1.000 0.750 C 2.132 25 residues pruned to eliminate duplicates Z: 14 40.199 2.378 0.859 0.928 0.923 0.923 CB 1.913 14 residues pruned to eliminate duplicates Z: 12 52.892 2.916 0.687 0.927 1.000 1.000 CB 2.272 13 residues pruned to eliminate duplicates Z: 24 99.338 2.861 1.108 0.947 1.000 1.000 C 2.374 24 residues pruned to eliminate duplicates Z: 13 54.160 2.556 1.042 0.946 1.000 1.000 CB 2.072 13 residues pruned to eliminate duplicates Z: 14 50.168 2.420 1.101 0.946 1.000 1.000 CB 1.893 14 residues pruned to eliminate duplicates Z: 25 93.573 2.736 1.425 0.915 0.917 0.917 C 2.220 25 residues pruned to eliminate duplicates Z: 39 143.761 2.857 1.749 0.794 1.000 0.842 CB 2.295 36 residues pruned to eliminate duplicates Z: 10 24.446 2.069 0.919 0.905 0.889 0.889 CB 1.643 10 residues pruned to eliminate duplicates Z: 21 58.570 2.505 0.998 0.897 0.950 0.900 CB 1.972 22 residues pruned to eliminate duplicates Z: 24 130.803 2.861 1.848 0.968 1.000 0.826 C 2.281 24 residues pruned to eliminate duplicates Z: 13 45.457 2.572 0.891 0.920 0.917 0.833 CB 2.073 13 residues pruned to eliminate duplicates Z: 12 43.315 2.395 1.044 0.878 1.000 0.636 CA 1.935 12 residues pruned to eliminate duplicates Z: 20 71.590 2.549 1.153 0.910 1.000 0.842 CB 2.122 21 residues pruned to eliminate duplicates Z: 25 89.727 2.755 1.084 0.930 1.000 0.875 C 2.230 25 residues pruned to eliminate duplicates Z: 12 26.348 2.206 0.524 0.888 0.909 0.909 C 1.872 12 residues pruned to eliminate duplicates Z: 8 31.077 2.553 1.057 0.852 0.857 0.857 C 1.930 8 residues pruned to eliminate duplicates Z: 15 37.963 2.257 1.047 0.819 0.929 0.786 CB 1.792 15 residues pruned to eliminate duplicates Z: 19 56.186 2.389 1.219 0.907 0.944 0.889 CB 1.880 19 residues pruned to eliminate duplicates Z: 12 23.683 1.848 0.934 0.811 1.000 0.727 CB 1.523 9 residues pruned to eliminate duplicates Z: 12 47.770 2.552 1.486 0.888 0.909 0.636 CB 1.799 12 residues pruned to eliminate duplicates Z: 14 47.769 2.354 1.210 0.911 0.923 0.769 CA 1.955 14 residues pruned to eliminate duplicates Z: 21 45.152 2.262 1.097 0.891 0.900 0.850 CB 1.700 21 residues pruned to eliminate duplicates Z: 10 24.601 2.049 0.836 0.884 0.889 0.889 C 1.772 10 residues pruned to eliminate duplicates Z: 12 31.706 2.375 0.622 0.915 1.000 1.000 CA 1.755 12 residues pruned to eliminate duplicates Z: 17 48.076 2.450 0.969 0.769 1.000 0.938 CB 1.962 17 residues pruned to eliminate duplicates Z: 24 59.479 2.461 1.054 0.770 0.957 0.913 CB 2.021 21 residues pruned to eliminate duplicates Z: 25 104.246 2.706 1.540 0.936 1.000 0.917 C 2.156 25 residues pruned to eliminate duplicates Z: 21 56.378 2.405 1.088 0.864 1.000 0.700 CB 1.840 21 residues pruned to eliminate duplicates Z: 23 91.681 2.788 1.306 0.946 0.955 0.773 CB 2.203 23 residues pruned to eliminate duplicates Z: 19 44.378 2.395 0.960 0.832 0.833 0.667 CB 2.008 19 residues pruned to eliminate duplicates Z: 13 42.834 2.297 1.137 0.882 1.000 0.833 CA 1.823 13 residues pruned to eliminate duplicates Z: 23 95.834 2.810 1.290 0.963 1.000 0.909 CB 2.171 23 residues pruned to eliminate duplicates Z: 21 50.245 2.446 0.763 0.897 1.000 0.700 CB 1.865 21 residues pruned to eliminate duplicates Z: 21 57.045 2.479 1.017 0.881 0.950 0.750 CB 1.946 21 residues pruned to eliminate duplicates Z: 19 54.100 2.473 0.979 0.887 0.944 0.889 CB 1.990 19 residues pruned to eliminate duplicates Z: 34 77.851 2.505 1.208 0.774 0.970 0.758 CB 1.983 36 residues pruned to eliminate duplicates Z: 49 147.746 2.755 1.774 0.748 0.979 0.771 CB 2.283 52 residues pruned to eliminate duplicates Z: 8 4.029 1.547 0.235 0.578 0.857 0.714 CB 0.863 8 residues pruned to eliminate duplicates Z: 20 53.567 2.477 1.026 0.897 0.947 0.842 CB 1.850 20 residues pruned to eliminate duplicates Z: 25 92.772 2.811 1.534 0.785 0.958 0.833 CA 2.160 25 residues pruned to eliminate duplicates Z: 16 45.158 2.359 1.435 0.650 0.933 0.667 CA 1.892 16 residues pruned to eliminate duplicates Z: 6 4.693 1.458 0.336 0.369 1.000 0.800 N 1.239 6 residues pruned to eliminate duplicates Z: 44 131.143 2.716 1.653 0.815 1.000 0.767 CB 2.110 44 residues pruned to eliminate duplicates Z: 9 35.287 2.778 0.748 0.834 0.875 0.625 C 2.201 9 residues pruned to eliminate duplicates Z: 38 84.319 2.655 1.365 0.651 0.892 0.757 CB 2.150 38 residues pruned to eliminate duplicates Z: 18 48.014 2.384 1.133 0.708 0.941 0.824 CB 2.013 18 residues pruned to eliminate duplicates Z: 8 13.912 1.973 0.335 0.750 1.000 1.000 CA 1.598 8 residues pruned to eliminate duplicates Z: 17 53.429 2.454 1.265 0.750 1.000 0.812 CA 1.922 17 residues pruned to eliminate duplicates Z: 57 157.359 2.791 1.751 0.792 0.982 0.732 CB 2.158 57 residues pruned to eliminate duplicates Z: 28 107.709 2.828 1.703 0.772 1.000 0.852 CA 2.131 28 residues pruned to eliminate duplicates Z: 68 134.975 2.651 1.573 0.709 0.940 0.761 CB 2.127 68 residues pruned to eliminate duplicates Z: 6 28.448 2.755 0.657 0.682 1.000 1.000 CB 2.357 6 residues pruned to eliminate duplicates Z: 60 155.511 2.799 1.654 0.773 0.983 0.797 CB 2.178 60 residues pruned to eliminate duplicates Z: 37 95.426 2.644 1.532 0.686 0.917 0.722 C 2.186 37 residues pruned to eliminate duplicates Z: 24 71.233 2.610 1.426 0.717 0.913 0.870 C 2.112 24 residues pruned to eliminate duplicates Z: 14 37.231 2.339 0.897 0.889 0.923 0.769 CB 1.815 14 residues pruned to eliminate duplicates Z: 27 68.029 2.472 1.418 0.626 0.962 0.769 C 2.061 27 residues pruned to eliminate duplicates Z: 24 111.836 2.633 1.943 0.965 1.000 0.826 CB 2.053 24 residues pruned to eliminate duplicates Z: 34 66.062 2.434 1.326 0.651 0.909 0.788 CB 1.941 34 residues pruned to eliminate duplicates Z: 24 118.723 2.925 1.785 0.786 1.000 0.826 CA 2.363 24 residues pruned to eliminate duplicates Z: 26 52.809 2.434 1.052 0.704 0.920 0.720 CB 1.910 26 residues pruned to eliminate duplicates Z: 9 21.805 2.167 0.540 0.854 1.000 0.875 CA 1.706 9 residues pruned to eliminate duplicates Z: 8 24.949 2.621 0.766 0.754 1.000 0.857 CA 1.624 8 residues pruned to eliminate duplicates Z: 14 25.931 2.086 0.901 0.819 0.846 0.538 CB 1.624 14 residues pruned to eliminate duplicates Z: 29 117.925 2.871 1.643 0.811 0.964 0.893 CA 2.322 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 55.082 2.395 1.354 0.752 1.000 0.882 CB 1.893 18 residues pruned to eliminate duplicates Z: 24 74.640 2.527 1.260 0.828 1.000 0.913 CB 2.052 24 residues pruned to eliminate duplicates Z: 23 48.804 2.498 0.823 0.734 0.909 0.864 CB 2.037 23 residues pruned to eliminate duplicates Z: 84 171.034 2.793 1.318 0.813 0.988 0.867 CB 2.236 84 residues pruned to eliminate duplicates Z: 20 49.313 2.370 1.207 0.692 0.895 0.842 CA 2.027 20 residues pruned to eliminate duplicates Z: 18 56.368 2.419 1.211 0.794 0.941 0.765 CB 2.099 18 residues pruned to eliminate duplicates Z: 21 58.177 2.504 0.994 0.920 0.950 0.900 CB 1.931 21 residues pruned to eliminate duplicates Z: 36 81.735 2.644 1.095 0.774 0.943 0.914 CB 2.077 36 residues pruned to eliminate duplicates Z: 35 75.953 2.613 1.063 0.722 0.941 0.853 CB 2.101 35 residues pruned to eliminate duplicates Z: 18 51.084 2.502 1.188 0.711 0.941 0.824 CB 1.985 18 residues pruned to eliminate duplicates Z: 17 64.037 2.535 1.214 0.862 1.000 0.812 CB 2.094 17 residues pruned to eliminate duplicates Z: 14 49.565 2.496 1.077 0.917 0.923 0.846 CB 2.027 14 residues pruned to eliminate duplicates Z: 17 56.492 2.522 1.244 0.743 1.000 0.812 CA 2.008 17 residues pruned to eliminate duplicates Z: 25 64.991 2.490 1.179 0.810 0.958 0.750 CB 1.948 25 residues pruned to eliminate duplicates Z: 85 169.487 2.760 1.362 0.806 0.976 0.869 CB 2.225 85 residues pruned to eliminate duplicates Z: 37 87.700 2.717 0.990 0.846 0.972 0.750 CB 2.066 37 residues pruned to eliminate duplicates Z: 84 168.582 2.772 1.377 0.787 0.976 0.855 CB 2.237 84 residues pruned to eliminate duplicates Z: 68 126.435 2.681 1.361 0.744 0.955 0.791 CB 2.053 68 residues pruned to eliminate duplicates Z: 69 137.270 2.745 1.362 0.767 0.941 0.779 CB 2.153 69 residues pruned to eliminate duplicates Z: 37 89.895 2.734 1.094 0.834 0.944 0.778 CB 2.078 38 residues pruned to eliminate duplicates Z: 21 59.531 2.521 1.025 0.894 0.950 0.900 CB 1.969 21 residues pruned to eliminate duplicates Z: 85 165.632 2.734 1.349 0.802 0.988 0.810 CB 2.186 85 residues pruned to eliminate duplicates Z: 85 159.650 2.741 1.315 0.778 0.976 0.833 CB 2.201 85 residues pruned to eliminate duplicates Z: 35 85.897 2.673 1.020 0.833 0.971 0.853 CB 2.108 35 residues pruned to eliminate duplicates Z: 11 42.843 2.662 0.749 0.877 1.000 1.000 C 2.113 11 residues pruned to eliminate duplicates Z: 84 168.033 2.754 1.402 0.787 0.976 0.843 CB 2.220 84 residues pruned to eliminate duplicates Z: 84 161.029 2.751 1.317 0.782 0.988 0.855 CB 2.190 84 residues pruned to eliminate duplicates Z: 72 153.968 2.767 1.377 0.790 0.986 0.817 CB 2.183 72 residues pruned to eliminate duplicates Z: 17 54.025 2.669 1.044 0.818 1.000 0.938 CB 1.878 17 residues pruned to eliminate duplicates Z: 32 64.124 2.410 1.231 0.670 1.000 0.806 CB 1.832 32 residues pruned to eliminate duplicates Z: 64 151.065 2.785 1.468 0.787 0.968 0.825 CB 2.222 64 residues pruned to eliminate duplicates Z: 72 150.638 2.733 1.390 0.778 0.986 0.789 CB 2.172 72 residues pruned to eliminate duplicates Z: 62 156.358 2.795 1.478 0.798 0.984 0.820 CB 2.265 62 residues pruned to eliminate duplicates Z: 72 153.543 2.767 1.377 0.796 0.972 0.761 CB 2.201 72 residues pruned to eliminate duplicates Z: 85 168.537 2.737 1.425 0.792 0.976 0.845 CB 2.196 85 residues pruned to eliminate duplicates Z: 49 147.245 2.816 1.586 0.781 1.000 0.854 CB 2.278 49 residues pruned to eliminate duplicates Z: 85 169.056 2.730 1.440 0.799 0.976 0.821 CB 2.183 85 residues pruned to eliminate duplicates Z: 62 147.774 2.762 1.480 0.792 0.984 0.754 CB 2.174 62 residues pruned to eliminate duplicates Z: 62 153.074 2.805 1.498 0.795 0.951 0.787 CB 2.271 62 residues pruned to eliminate duplicates Z: 53 122.211 2.739 1.431 0.726 0.923 0.788 CB 2.248 53 residues pruned to eliminate duplicates Z: 47 139.218 2.840 1.570 0.762 0.957 0.870 C 2.329 47 residues pruned to eliminate duplicates Z: 48 145.746 2.821 1.553 0.754 1.000 0.830 CB 2.354 48 residues pruned to eliminate duplicates Z: 48 148.700 2.842 1.552 0.781 1.000 0.915 CB 2.335 48 residues pruned to eliminate duplicates Z: 60 149.236 2.778 1.555 0.742 0.966 0.780 CB 2.281 60 residues pruned to eliminate duplicates Z: 50 138.669 2.758 1.602 0.730 0.980 0.816 CB 2.290 50 residues pruned to eliminate duplicates Z: 82 161.115 2.729 1.449 0.755 0.963 0.815 CB 2.216 82 residues pruned to eliminate duplicates Z: 61 148.814 2.762 1.580 0.743 0.967 0.833 CB 2.244 61 residues pruned to eliminate duplicates Z: 51 140.267 2.746 1.576 0.759 0.980 0.820 CB 2.273 51 residues pruned to eliminate duplicates Z: 49 142.636 2.810 1.562 0.768 1.000 0.854 CB 2.255 49 residues pruned to eliminate duplicates Z: 39 118.664 2.776 1.627 0.761 0.947 0.816 CB 2.210 39 residues pruned to eliminate duplicates Z: 67 155.233 2.772 1.602 0.765 0.939 0.788 CB 2.230 67 residues pruned to eliminate duplicates Z: 84 167.478 2.733 1.464 0.788 0.964 0.819 CB 2.198 84 residues pruned to eliminate duplicates Z: 49 144.986 2.797 1.604 0.763 1.000 0.792 CB 2.275 49 residues pruned to eliminate duplicates Z: 47 158.229 2.876 1.671 0.781 1.000 0.891 CB 2.371 47 residues pruned to eliminate duplicates Z: 60 150.725 2.763 1.638 0.741 0.949 0.763 C 2.286 60 residues pruned to eliminate duplicates Z: 49 140.378 2.810 1.602 0.775 0.958 0.792 CB 2.267 49 residues pruned to eliminate duplicates Z: 61 152.638 2.795 1.585 0.737 0.967 0.767 CB 2.280 61 residues pruned to eliminate duplicates Z: 82 155.297 2.716 1.409 0.771 0.975 0.802 CB 2.127 82 residues pruned to eliminate duplicates Z: 49 148.186 2.793 1.635 0.765 1.000 0.854 CB 2.297 49 residues pruned to eliminate duplicates Z: 64 146.589 2.766 1.548 0.776 0.937 0.794 CB 2.193 64 residues pruned to eliminate duplicates Z: 48 154.994 2.808 1.733 0.758 1.000 0.766 C 2.341 48 residues pruned to eliminate duplicates Z: 61 177.304 2.830 1.742 0.812 0.983 0.767 CB 2.286 61 residues pruned to eliminate duplicates Z: 60 153.472 2.729 1.686 0.732 0.983 0.797 C 2.249 60 residues pruned to eliminate duplicates Z: 51 138.169 2.744 1.680 0.767 0.960 0.800 CB 2.184 51 residues pruned to eliminate duplicates Z: 49 155.338 2.801 1.755 0.779 1.000 0.875 CB 2.273 49 residues pruned to eliminate duplicates Z: 85 176.718 2.713 1.645 0.769 0.976 0.833 CB 2.170 85 residues pruned to eliminate duplicates Z: 47 163.871 2.860 1.782 0.785 1.000 0.783 CB 2.363 47 residues pruned to eliminate duplicates Z: 49 151.193 2.805 1.687 0.769 1.000 0.812 CB 2.282 49 residues pruned to eliminate duplicates Z: 82 164.865 2.716 1.519 0.756 0.975 0.790 CB 2.186 82 residues pruned to eliminate duplicates Z: 49 139.196 2.746 1.706 0.741 0.958 0.833 C 2.273 49 residues pruned to eliminate duplicates Z: 85 177.027 2.714 1.645 0.776 0.976 0.857 CB 2.160 85 residues pruned to eliminate duplicates Z: 49 149.889 2.805 1.691 0.763 1.000 0.833 CB 2.270 49 residues pruned to eliminate duplicates Z: 61 154.066 2.709 1.765 0.725 0.983 0.750 CB 2.205 61 residues pruned to eliminate duplicates Z: 48 163.906 2.823 1.827 0.781 1.000 0.851 CB 2.338 48 residues pruned to eliminate duplicates Z: 47 148.623 2.831 1.813 0.755 0.957 0.783 C 2.293 47 residues pruned to eliminate duplicates Z: 50 142.825 2.729 1.815 0.754 0.959 0.796 CB 2.209 50 residues pruned to eliminate duplicates Z: 50 150.618 2.798 1.722 0.764 0.980 0.776 CB 2.281 50 residues pruned to eliminate duplicates Z: 60 143.109 2.709 1.775 0.725 0.915 0.746 CB 2.210 60 residues pruned to eliminate duplicates Z: 82 174.206 2.713 1.588 0.772 0.975 0.765 CB 2.223 82 residues pruned to eliminate duplicates Z: 64 157.100 2.750 1.621 0.780 1.000 0.794 CB 2.144 64 residues pruned to eliminate duplicates Z: 50 147.570 2.748 1.755 0.752 1.000 0.796 CB 2.223 50 residues pruned to eliminate duplicates Z: 62 154.216 2.779 1.687 0.786 0.934 0.754 CB 2.200 62 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 82 CC for partial structure against native data = 52.33 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.875, Connect. = 0.835 for dens.mod. cycle 1 = 0.300, Contrast = 1.007, Connect. = 0.861 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 = 1.300, Connect. = 0.881 for dens.mod. cycle 5 = 0.300, Contrast = 1.316, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.330, Connect. = 0.882 for dens.mod. cycle 7 = 0.300, Contrast = 1.337, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.343, Connect. = 0.883 for dens.mod. cycle 9 = 0.300, Contrast = 1.345, Connect. = 0.884 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 618 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: 18 84.532 2.694 1.446 0.933 1.000 0.941 CA 2.171 B: 9 32.282 2.664 0.794 0.796 0.875 0.875 CB 2.106 C: 15 56.614 2.536 1.491 0.907 0.857 0.571 C 1.985 D: 23 73.597 2.762 0.857 0.943 0.955 0.955 CB 2.222 24 residues pruned to eliminate duplicates E: 9 20.640 2.315 0.343 0.835 1.000 0.750 CA 1.758 9 residues pruned to eliminate duplicates F: 17 65.119 2.561 1.308 0.930 0.938 0.875 CB 2.054 17 residues pruned to eliminate duplicates G: 25 101.702 2.747 1.382 0.951 0.958 0.917 CA 2.281 18 residues pruned to eliminate duplicates H: 25 107.954 2.750 1.508 0.941 1.000 0.875 C 2.217 25 residues pruned to eliminate duplicates I: 24 73.560 2.740 0.948 0.924 0.957 0.957 CB 2.110 24 residues pruned to eliminate duplicates J: 24 115.118 2.863 1.518 0.941 1.000 0.957 C 2.311 25 residues pruned to eliminate duplicates K: 22 85.364 2.924 0.954 0.951 1.000 0.952 CB 2.248 23 residues pruned to eliminate duplicates L: 22 119.957 2.931 1.669 0.964 1.000 0.905 CB 2.287 22 residues pruned to eliminate duplicates M: 26 88.781 2.659 1.223 0.921 1.000 0.920 C 2.115 26 residues pruned to eliminate duplicates N: 25 95.294 2.748 1.299 0.921 0.958 0.917 C 2.261 25 residues pruned to eliminate duplicates O: 25 110.112 2.764 1.491 0.962 1.000 0.917 C 2.233 25 residues pruned to eliminate duplicates P: 25 100.033 2.765 1.293 0.937 1.000 1.000 C 2.241 25 residues pruned to eliminate duplicates Q: 25 115.298 2.768 1.732 0.949 1.000 0.917 C 2.148 24 residues pruned to eliminate duplicates R: 25 94.726 2.753 1.178 0.953 1.000 0.958 C 2.220 25 residues pruned to eliminate duplicates S: 12 35.081 2.332 0.766 0.839 1.000 0.818 CA 1.918 T: 25 109.257 2.738 1.587 0.945 1.000 0.958 C 2.180 25 residues pruned to eliminate duplicates U: 24 104.467 2.720 1.645 0.933 0.957 0.870 C 2.209 24 residues pruned to eliminate duplicates V: 23 125.854 2.983 1.552 0.957 1.000 0.955 CB 2.420 25 residues pruned to eliminate duplicates W: 25 115.012 2.745 1.706 0.959 1.000 0.833 C 2.166 25 residues pruned to eliminate duplicates X: 25 118.284 2.765 1.803 0.917 1.000 0.833 C 2.198 25 residues pruned to eliminate duplicates Y: 12 41.092 2.425 1.188 0.883 0.909 0.727 CA 1.857 12 residues pruned to eliminate duplicates Z: 12 43.192 2.426 1.068 0.868 1.000 1.000 CA 1.897 12 residues pruned to eliminate duplicates Z: 25 88.408 2.708 1.093 0.951 1.000 0.958 C 2.196 25 residues pruned to eliminate duplicates Z: 26 97.401 2.658 1.543 0.896 0.960 0.840 C 2.151 26 residues pruned to eliminate duplicates Z: 24 83.004 2.699 1.232 0.956 0.957 0.913 CB 2.063 23 residues pruned to eliminate duplicates Z: 24 108.125 2.840 1.372 0.949 1.000 0.957 C 2.310 24 residues pruned to eliminate duplicates Z: 21 68.817 2.529 1.086 0.875 1.000 0.850 CB 2.121 Z: 13 65.472 2.854 1.186 0.924 0.917 0.917 CA 2.321 13 residues pruned to eliminate duplicates Z: 24 114.583 2.883 1.462 0.949 1.000 0.913 C 2.323 23 residues pruned to eliminate duplicates Z: 12 45.824 2.696 0.823 0.915 0.909 0.909 C 2.186 12 residues pruned to eliminate duplicates Z: 24 71.704 2.697 0.894 0.954 1.000 0.913 CB 2.013 24 residues pruned to eliminate duplicates Z: 20 35.279 2.280 0.891 0.852 0.842 0.632 CB 1.649 20 residues pruned to eliminate duplicates Z: 15 50.983 2.566 1.288 0.890 0.857 0.714 C 1.948 15 residues pruned to eliminate duplicates Z: 28 83.608 2.591 1.102 0.916 0.963 0.852 CB 2.166 28 residues pruned to eliminate duplicates Z: 13 40.954 2.505 0.683 0.943 1.000 1.000 CA 1.942 13 residues pruned to eliminate duplicates Z: 22 39.168 2.145 0.946 0.769 0.905 0.762 CB 1.784 22 residues pruned to eliminate duplicates Z: 25 85.003 2.710 1.023 0.906 1.000 0.917 C 2.250 25 residues pruned to eliminate duplicates Z: 14 40.620 2.559 0.830 0.824 0.923 0.846 C 1.968 14 residues pruned to eliminate duplicates Z: 25 102.466 2.734 1.390 0.948 1.000 0.958 C 2.210 25 residues pruned to eliminate duplicates Z: 11 43.509 2.513 1.155 0.894 1.000 0.700 CA 1.823 11 residues pruned to eliminate duplicates Z: 13 46.167 2.703 0.706 0.893 0.917 0.917 CB 2.263 13 residues pruned to eliminate duplicates Z: 11 49.639 2.563 1.308 0.889 1.000 1.000 CA 1.910 12 residues pruned to eliminate duplicates Z: 25 98.116 2.732 1.240 0.955 1.000 0.875 C 2.249 25 residues pruned to eliminate duplicates Z: 12 45.021 2.444 1.104 0.878 1.000 0.909 CA 1.916 12 residues pruned to eliminate duplicates Z: 25 94.003 2.729 1.337 0.918 0.958 0.917 C 2.215 25 residues pruned to eliminate duplicates Z: 14 34.865 2.478 1.103 0.882 0.769 0.769 C 1.745 13 residues pruned to eliminate duplicates Z: 18 56.736 2.402 1.195 0.880 1.000 0.824 CB 1.891 18 residues pruned to eliminate duplicates Z: 11 48.787 2.529 1.319 0.887 1.000 0.700 CA 1.896 11 residues pruned to eliminate duplicates Z: 12 43.357 2.437 1.268 0.847 0.909 0.909 CA 1.932 12 residues pruned to eliminate duplicates Z: 21 64.667 2.514 1.027 0.880 1.000 0.850 CB 2.056 21 residues pruned to eliminate duplicates Z: 24 106.697 2.708 1.650 0.933 1.000 0.739 CB 2.164 24 residues pruned to eliminate duplicates Z: 14 52.205 2.393 1.140 0.951 1.000 1.000 CA 1.948 14 residues pruned to eliminate duplicates Z: 25 84.149 2.746 1.123 0.885 0.958 0.917 C 2.219 25 residues pruned to eliminate duplicates Z: 14 47.294 2.420 1.096 0.886 0.923 0.846 CB 2.021 14 residues pruned to eliminate duplicates Z: 13 47.354 2.295 1.341 0.862 1.000 0.667 CA 1.868 12 residues pruned to eliminate duplicates Z: 12 44.570 2.692 0.617 0.931 1.000 1.000 CB 2.157 12 residues pruned to eliminate duplicates Z: 25 117.447 2.731 1.830 0.955 1.000 0.833 C 2.131 25 residues pruned to eliminate duplicates Z: 16 40.799 2.253 1.110 0.841 0.933 0.800 CB 1.770 16 residues pruned to eliminate duplicates Z: 8 28.526 2.404 0.899 0.815 1.000 0.857 CA 1.797 8 residues pruned to eliminate duplicates Z: 48 151.182 2.803 1.690 0.781 1.000 0.830 CB 2.284 49 residues pruned to eliminate duplicates Z: 14 46.476 2.431 0.985 0.940 0.923 0.923 CA 2.009 14 residues pruned to eliminate duplicates Z: 24 125.413 2.822 1.796 0.961 1.000 0.826 C 2.268 24 residues pruned to eliminate duplicates Z: 24 104.473 2.769 1.407 0.918 1.000 0.870 CB 2.305 24 residues pruned to eliminate duplicates Z: 11 34.107 2.350 1.092 0.862 1.000 0.700 CB 1.611 11 residues pruned to eliminate duplicates Z: 12 46.843 2.576 1.175 0.912 0.909 0.909 CB 1.963 12 residues pruned to eliminate duplicates Z: 11 44.500 2.486 1.185 0.893 1.000 0.800 CA 1.859 11 residues pruned to eliminate duplicates Z: 10 28.649 2.027 1.100 0.816 1.000 0.778 CA 1.705 10 residues pruned to eliminate duplicates Z: 13 56.037 2.537 1.258 0.939 1.000 0.917 CB 1.962 13 residues pruned to eliminate duplicates Z: 12 41.133 2.363 1.173 0.834 1.000 0.818 CA 1.811 12 residues pruned to eliminate duplicates Z: 11 26.452 1.870 1.140 0.876 1.000 0.800 CB 1.518 11 residues pruned to eliminate duplicates Z: 10 17.976 2.234 0.632 0.716 0.889 0.778 CB 1.520 10 residues pruned to eliminate duplicates Z: 16 56.602 2.564 1.228 0.918 0.933 0.933 CA 1.933 16 residues pruned to eliminate duplicates Z: 19 64.921 2.594 1.018 0.903 1.000 0.833 CB 2.083 19 residues pruned to eliminate duplicates Z: 10 35.358 2.415 0.860 0.896 1.000 0.889 CB 1.879 10 residues pruned to eliminate duplicates Z: 11 55.875 2.550 1.602 0.865 1.000 1.000 CA 1.951 11 residues pruned to eliminate duplicates Z: 20 52.342 2.342 1.057 0.916 1.000 0.842 CB 1.760 20 residues pruned to eliminate duplicates Z: 12 45.480 2.316 1.315 0.885 1.000 0.909 CB 1.847 12 residues pruned to eliminate duplicates Z: 17 51.405 2.565 1.054 0.762 0.938 0.812 CA 2.061 14 residues pruned to eliminate duplicates Z: 14 45.490 2.607 1.157 0.737 0.923 0.846 CB 1.965 14 residues pruned to eliminate duplicates Z: 25 85.539 2.752 1.232 0.879 0.917 0.875 CB 2.248 25 residues pruned to eliminate duplicates Z: 25 52.238 2.492 1.075 0.727 0.875 0.792 CB 1.920 25 residues pruned to eliminate duplicates Z: 8 22.396 2.437 0.687 0.770 0.857 0.857 CB 1.891 8 residues pruned to eliminate duplicates Z: 24 85.052 2.719 1.183 0.902 1.000 0.826 CB 2.131 24 residues pruned to eliminate duplicates Z: 9 27.729 2.202 0.806 0.910 1.000 0.875 CB 1.748 10 residues pruned to eliminate duplicates Z: 22 43.503 2.275 1.104 0.821 0.905 0.810 CB 1.660 22 residues pruned to eliminate duplicates Z: 10 35.087 2.650 0.395 0.932 1.000 0.889 CB 2.208 10 residues pruned to eliminate duplicates Z: 11 42.616 2.474 1.318 0.716 1.000 0.800 CB 1.932 11 residues pruned to eliminate duplicates Z: 22 75.514 2.608 1.479 0.936 1.000 0.714 CB 1.774 22 residues pruned to eliminate duplicates Z: 11 12.080 1.965 0.550 0.677 0.800 0.400 CB 1.332 11 residues pruned to eliminate duplicates Z: 48 145.039 2.801 1.704 0.762 0.957 0.766 C 2.312 48 residues pruned to eliminate duplicates Z: 15 21.509 2.038 1.174 0.379 0.929 0.643 CB 1.589 15 residues pruned to eliminate duplicates Z: 12 26.621 2.100 1.016 0.628 1.000 0.818 CA 1.682 12 residues pruned to eliminate duplicates Z: 45 86.192 2.586 1.178 0.681 0.909 0.773 CB 2.149 68 residues pruned to eliminate duplicates Z: 13 50.943 2.706 1.216 0.778 0.917 0.833 CB 2.093 13 residues pruned to eliminate duplicates Z: 29 106.456 2.740 1.619 0.796 0.964 0.893 C 2.243 29 residues pruned to eliminate duplicates Z: 56 123.573 2.714 1.371 0.802 0.945 0.782 CB 2.103 34 residues pruned to eliminate duplicates Z: 84 170.510 2.771 1.334 0.818 0.988 0.867 CB 2.222 83 residues pruned to eliminate duplicates Z: 10 37.847 2.483 1.152 0.860 0.889 0.778 C 1.953 10 residues pruned to eliminate duplicates Z: 25 60.034 2.476 1.233 0.786 0.958 0.667 CB 1.798 25 residues pruned to eliminate duplicates Z: 8 30.061 2.547 0.844 0.801 0.857 0.714 C 2.170 8 residues pruned to eliminate duplicates Z: 33 139.630 2.878 1.916 0.815 0.969 0.906 C 2.308 33 residues pruned to eliminate duplicates Z: 8 4.947 1.895 0.717 0.375 0.429 0.286 C 1.532 8 residues pruned to eliminate duplicates Z: 41 94.045 2.640 1.342 0.675 0.975 0.850 CB 2.099 41 residues pruned to eliminate duplicates Z: 17 28.809 2.149 0.941 0.488 0.938 0.812 CA 1.865 17 residues pruned to eliminate duplicates Z: 27 116.581 2.826 1.694 0.807 1.000 0.923 C 2.298 27 residues pruned to eliminate duplicates Z: 36 140.951 2.899 1.717 0.812 1.000 0.829 CB 2.305 36 residues pruned to eliminate duplicates Z: 51 130.198 2.716 1.536 0.752 0.960 0.720 CB 2.224 51 residues pruned to eliminate duplicates Z: 18 67.803 2.801 1.253 0.717 1.000 0.941 CA 2.141 18 residues pruned to eliminate duplicates Z: 14 53.389 2.426 1.164 0.940 1.000 0.923 CA 1.959 14 residues pruned to eliminate duplicates Z: 24 91.230 2.694 1.466 0.941 0.913 0.826 CB 2.176 24 residues pruned to eliminate duplicates Z: 24 115.109 2.911 1.729 0.782 1.000 0.870 CA 2.357 24 residues pruned to eliminate duplicates Z: 35 88.878 2.570 1.355 0.789 0.971 0.794 CB 2.013 35 residues pruned to eliminate duplicates Z: 21 71.348 2.754 1.385 0.657 0.950 0.800 CA 2.209 21 residues pruned to eliminate duplicates Z: 45 91.683 2.553 1.438 0.652 0.909 0.682 CB 2.120 45 residues pruned to eliminate duplicates Z: 17 47.069 2.452 1.070 0.715 0.938 0.812 CA 2.035 17 residues pruned to eliminate duplicates Z: 6 5.056 1.460 0.161 0.802 1.000 0.800 N 1.024 Z: 29 50.801 2.329 1.138 0.599 0.929 0.643 CB 1.889 30 residues pruned to eliminate duplicates Z: 13 22.885 2.344 0.823 0.595 0.833 0.667 CB 1.695 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 63.546 2.496 0.998 0.712 0.886 0.771 CB 2.007 36 residues pruned to eliminate duplicates Z: 22 46.400 2.361 1.045 0.685 0.905 0.857 CB 1.956 22 residues pruned to eliminate duplicates Z: 23 80.807 2.612 1.258 0.878 1.000 1.000 CB 2.120 23 residues pruned to eliminate duplicates Z: 20 45.939 2.279 1.124 0.771 0.947 0.684 CB 1.809 20 residues pruned to eliminate duplicates Z: 25 50.168 2.448 1.055 0.738 0.875 0.833 CB 1.879 25 residues pruned to eliminate duplicates Z: 18 57.059 2.489 1.232 0.757 0.941 0.824 CB 2.105 18 residues pruned to eliminate duplicates Z: 17 58.964 2.538 1.139 0.796 1.000 0.875 CA 2.094 17 residues pruned to eliminate duplicates Z: 30 80.457 2.685 1.094 0.826 0.966 0.931 CB 2.075 30 residues pruned to eliminate duplicates Z: 18 52.283 2.393 1.245 0.717 1.000 0.941 CB 1.940 18 residues pruned to eliminate duplicates Z: 16 58.017 2.486 1.352 0.745 1.000 0.867 CA 2.059 16 residues pruned to eliminate duplicates Z: 23 59.042 2.557 0.916 0.773 0.955 0.864 CB 2.114 23 residues pruned to eliminate duplicates Z: 18 59.066 2.499 1.128 0.783 1.000 0.706 CB 2.101 18 residues pruned to eliminate duplicates Z: 20 50.612 2.379 1.292 0.700 0.895 0.632 CB 1.984 20 residues pruned to eliminate duplicates Z: 23 61.822 2.519 1.037 0.799 0.955 0.727 CB 2.071 23 residues pruned to eliminate duplicates Z: 25 59.834 2.515 1.029 0.792 0.958 0.833 CB 1.933 25 residues pruned to eliminate duplicates Z: 85 166.500 2.757 1.307 0.804 0.988 0.869 CB 2.218 85 residues pruned to eliminate duplicates Z: 25 59.012 2.496 1.096 0.773 0.958 0.750 CB 1.887 25 residues pruned to eliminate duplicates Z: 24 66.088 2.518 1.098 0.814 1.000 0.783 CB 1.985 24 residues pruned to eliminate duplicates Z: 85 162.872 2.740 1.328 0.792 0.976 0.869 CB 2.210 85 residues pruned to eliminate duplicates Z: 24 66.801 2.538 1.228 0.811 0.957 0.870 CB 1.964 24 residues pruned to eliminate duplicates Z: 81 131.585 2.626 1.273 0.715 0.975 0.775 CB 2.081 81 residues pruned to eliminate duplicates Z: 36 81.295 2.633 1.033 0.800 0.971 0.829 CB 2.033 36 residues pruned to eliminate duplicates Z: 26 58.271 2.532 1.019 0.744 0.920 0.800 CB 1.992 26 residues pruned to eliminate duplicates Z: 63 144.593 2.821 1.307 0.797 0.968 0.855 CB 2.248 63 residues pruned to eliminate duplicates Z: 63 145.931 2.794 1.330 0.799 0.984 0.855 CB 2.228 63 residues pruned to eliminate duplicates Z: 32 82.463 2.638 1.153 0.798 0.968 0.774 CB 2.075 32 residues pruned to eliminate duplicates Z: 81 135.702 2.669 1.325 0.719 0.963 0.775 CB 2.084 81 residues pruned to eliminate duplicates Z: 71 156.515 2.773 1.383 0.776 0.986 0.814 CB 2.251 71 residues pruned to eliminate duplicates Z: 17 53.466 2.589 1.451 0.784 0.875 0.750 CB 1.875 17 residues pruned to eliminate duplicates Z: 35 69.301 2.436 1.237 0.718 0.941 0.794 CB 1.902 35 residues pruned to eliminate duplicates Z: 64 151.383 2.789 1.457 0.780 0.968 0.857 CB 2.245 64 residues pruned to eliminate duplicates Z: 81 160.767 2.751 1.460 0.753 0.963 0.788 CB 2.202 81 residues pruned to eliminate duplicates Z: 62 143.752 2.743 1.529 0.716 1.000 0.770 CB 2.182 62 residues pruned to eliminate duplicates Z: 64 152.282 2.784 1.457 0.779 0.984 0.889 CB 2.228 64 residues pruned to eliminate duplicates Z: 48 143.192 2.819 1.543 0.767 0.979 0.894 C 2.349 48 residues pruned to eliminate duplicates Z: 48 147.082 2.813 1.555 0.764 1.000 0.872 C 2.361 48 residues pruned to eliminate duplicates Z: 62 141.986 2.772 1.483 0.787 0.934 0.770 CB 2.197 62 residues pruned to eliminate duplicates Z: 83 156.078 2.701 1.406 0.754 0.963 0.817 CB 2.195 83 residues pruned to eliminate duplicates Z: 49 142.833 2.784 1.621 0.744 0.979 0.875 C 2.318 49 residues pruned to eliminate duplicates Z: 85 168.602 2.733 1.496 0.772 0.964 0.845 CB 2.199 85 residues pruned to eliminate duplicates Z: 85 167.687 2.694 1.484 0.796 0.988 0.798 CB 2.134 85 residues pruned to eliminate duplicates Z: 65 146.450 2.735 1.478 0.766 1.000 0.734 CB 2.135 65 residues pruned to eliminate duplicates Z: 60 145.420 2.758 1.578 0.734 0.949 0.814 CB 2.273 60 residues pruned to eliminate duplicates Z: 67 131.301 2.677 1.496 0.690 0.939 0.712 CB 2.163 67 residues pruned to eliminate duplicates Z: 50 145.360 2.801 1.594 0.765 0.980 0.776 CB 2.305 50 residues pruned to eliminate duplicates Z: 49 143.009 2.802 1.561 0.759 1.000 0.792 C 2.284 49 residues pruned to eliminate duplicates Z: 53 131.754 2.678 1.561 0.724 0.981 0.769 CA 2.218 53 residues pruned to eliminate duplicates Z: 84 179.096 2.758 1.491 0.801 1.000 0.759 CB 2.200 83 residues pruned to eliminate duplicates Z: 25 111.752 2.745 1.636 0.956 1.000 0.833 C 2.166 25 residues pruned to eliminate duplicates Z: 65 155.694 2.762 1.555 0.788 1.000 0.812 CB 2.140 65 residues pruned to eliminate duplicates Z: 59 161.110 2.794 1.681 0.754 0.983 0.828 C 2.291 59 residues pruned to eliminate duplicates Z: 49 142.722 2.802 1.558 0.761 1.000 0.833 CB 2.279 49 residues pruned to eliminate duplicates Z: 49 144.524 2.774 1.731 0.746 0.979 0.833 CB 2.257 49 residues pruned to eliminate duplicates Z: 48 149.656 2.828 1.685 0.762 0.979 0.915 C 2.328 48 residues pruned to eliminate duplicates Z: 48 156.106 2.822 1.718 0.761 1.000 0.851 CB 2.355 48 residues pruned to eliminate duplicates Z: 47 153.910 2.816 1.747 0.756 1.000 0.891 CB 2.336 47 residues pruned to eliminate duplicates Z: 64 156.540 2.756 1.676 0.781 0.968 0.794 CB 2.155 64 residues pruned to eliminate duplicates Z: 48 151.628 2.812 1.760 0.761 0.979 0.787 C 2.309 48 residues pruned to eliminate duplicates Z: 47 157.197 2.865 1.700 0.786 0.978 0.870 C 2.380 47 residues pruned to eliminate duplicates Z: 51 139.196 2.718 1.741 0.728 0.960 0.840 C 2.240 51 residues pruned to eliminate duplicates Z: 84 162.650 2.686 1.532 0.767 0.964 0.783 CB 2.149 84 residues pruned to eliminate duplicates Z: 62 167.333 2.819 1.635 0.791 0.984 0.852 CB 2.270 62 residues pruned to eliminate duplicates Z: 66 140.371 2.679 1.658 0.701 0.938 0.677 CB 2.168 66 residues pruned to eliminate duplicates Z: 72 160.573 2.722 1.586 0.784 1.000 0.789 CB 2.108 72 residues pruned to eliminate duplicates Z: 62 172.451 2.817 1.790 0.809 0.984 0.820 CB 2.182 62 residues pruned to eliminate duplicates Z: 48 159.111 2.824 1.777 0.781 1.000 0.851 CB 2.310 48 residues pruned to eliminate duplicates Z: 48 153.212 2.803 1.726 0.763 1.000 0.745 C 2.316 48 residues pruned to eliminate duplicates Z: 50 150.175 2.789 1.660 0.767 1.000 0.755 CB 2.282 50 residues pruned to eliminate duplicates Z: 61 138.796 2.688 1.643 0.709 0.950 0.867 CB 2.197 61 residues pruned to eliminate duplicates Z: 51 146.051 2.724 1.740 0.758 1.000 0.740 CB 2.199 51 residues pruned to eliminate duplicates Z: 49 151.302 2.811 1.692 0.775 1.000 0.854 CB 2.263 49 residues pruned to eliminate duplicates Z: 48 157.729 2.811 1.793 0.765 1.000 0.851 CB 2.316 48 residues pruned to eliminate duplicates Z: 61 149.005 2.720 1.659 0.730 0.983 0.783 CB 2.200 61 residues pruned to eliminate duplicates Z: 45 165.053 2.879 1.920 0.793 0.977 0.841 C 2.341 45 residues pruned to eliminate duplicates Z: 49 152.628 2.811 1.680 0.765 1.000 0.812 CB 2.313 49 residues pruned to eliminate duplicates Z: 81 167.389 2.755 1.563 0.789 0.950 0.850 CB 2.165 81 residues pruned to eliminate duplicates Z: 47 160.229 2.838 1.766 0.820 1.000 0.913 CB 2.281 46 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 52.41 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.874, Connect. = 0.835 for dens.mod. cycle 1 = 0.300, Contrast = 1.006, Connect. = 0.861 for dens.mod. cycle 2 = 0.300, Contrast = 1.214, Connect. = 0.876 for dens.mod. cycle 3 = 0.300, Contrast = 1.265, Connect. = 0.879 for dens.mod. cycle 4 = 0.300, Contrast = 1.302, Connect. = 0.881 for dens.mod. cycle 5 = 0.300, Contrast = 1.320, Connect. = 0.882 for dens.mod. cycle 6 = 0.300, Contrast = 1.335, Connect. = 0.883 for dens.mod. cycle 7 = 0.300, Contrast = 1.343, Connect. = 0.883 for dens.mod. cycle 8 = 0.300, Contrast = 1.348, Connect. = 0.884 for dens.mod. cycle 9 TimeTaking 48.58