++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:23:41 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: ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.ins Phases from ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.phi Native data from ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.hkl Listing output to ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.lst Phases output to ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.phs Poly-Ala trace output to ./2o3l-2.0-parrot-noncs/2o3l-2.0-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: P 32 2 1 Allowed origin shift code: 10 15409 Reflections read from file ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.phi 15409 Reflections read from file ./2o3l-2.0-parrot-noncs/2o3l-2.0-parrot-noncs.hkl 15409 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000084h^2 -0.000084k^2 +0.000074l^2 +0.000000kl +0.000000hl -0.000084hk 7 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.746 = 0.300, Contrast = 0.189, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.393, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.779, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.801, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.805, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 729 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 45.857 2.165 1.195 0.906 0.950 0.650 CA 1.616 B: 19 41.929 2.246 1.101 0.913 1.000 0.944 CA 1.482 C: 19 46.099 2.279 1.196 0.900 0.944 0.778 CA 1.642 19 residues pruned to eliminate duplicates D: 25 39.081 2.067 0.989 0.810 0.958 0.708 CA 1.545 26 residues pruned to eliminate duplicates E: 19 46.850 2.263 1.291 0.896 0.944 0.944 CA 1.616 19 residues pruned to eliminate duplicates F: 20 45.511 2.249 1.120 0.948 1.000 0.684 CB 1.512 G: 23 43.150 2.115 1.159 0.952 1.000 0.545 CB 1.388 22 residues pruned to eliminate duplicates H: 22 38.968 2.241 0.888 0.933 0.952 0.810 CB 1.473 21 residues pruned to eliminate duplicates I: 21 48.266 2.276 1.104 0.951 1.000 0.550 CB 1.553 22 residues pruned to eliminate duplicates J: 19 54.138 2.302 1.323 0.909 1.000 0.778 CB 1.694 19 residues pruned to eliminate duplicates K: 19 48.130 2.249 1.197 0.904 1.000 0.722 CA 1.635 19 residues pruned to eliminate duplicates L: 19 53.368 2.283 1.314 0.918 1.000 0.722 CA 1.679 20 residues pruned to eliminate duplicates M: 19 50.304 2.266 1.413 0.899 0.944 0.722 CA 1.641 19 residues pruned to eliminate duplicates N: 17 36.604 2.300 0.916 0.898 1.000 0.938 CA 1.485 17 residues pruned to eliminate duplicates O: 21 46.662 2.191 1.203 0.889 1.000 0.850 CA 1.556 21 residues pruned to eliminate duplicates P: 18 44.168 2.298 1.163 0.935 0.941 0.824 CA 1.596 18 residues pruned to eliminate duplicates Q: 19 49.593 2.206 1.413 0.921 0.944 0.500 CA 1.637 19 residues pruned to eliminate duplicates R: 19 41.532 2.215 1.114 0.873 0.944 0.778 CA 1.613 19 residues pruned to eliminate duplicates S: 21 36.678 2.159 0.758 0.899 1.000 0.900 CA 1.544 21 residues pruned to eliminate duplicates T: 19 32.911 2.150 0.873 0.893 0.944 0.889 CA 1.464 19 residues pruned to eliminate duplicates U: 19 50.487 2.282 1.330 0.907 1.000 0.611 CA 1.591 19 residues pruned to eliminate duplicates V: 19 36.554 2.218 0.891 0.889 1.000 0.889 CA 1.478 19 residues pruned to eliminate duplicates W: 20 41.750 2.261 0.884 0.953 1.000 0.789 CB 1.547 20 residues pruned to eliminate duplicates X: 16 43.024 2.309 0.903 0.948 1.000 0.600 CA 1.747 16 residues pruned to eliminate duplicates Y: 18 38.333 2.295 0.873 0.906 1.000 0.882 CA 1.539 18 residues pruned to eliminate duplicates Z: 22 37.575 2.240 0.758 0.939 1.000 0.762 CB 1.447 22 residues pruned to eliminate duplicates Z: 30 44.564 2.185 1.099 0.775 0.966 0.586 CB 1.465 21 residues pruned to eliminate duplicates Z: 23 38.224 2.113 0.853 0.947 1.000 1.000 CB 1.438 Z: 19 46.339 2.249 1.250 0.910 1.000 0.833 CA 1.531 19 residues pruned to eliminate duplicates Z: 22 32.006 2.195 0.477 0.941 1.000 0.857 CB 1.495 22 residues pruned to eliminate duplicates Z: 23 24.639 2.094 0.358 0.920 1.000 0.909 CB 1.301 23 residues pruned to eliminate duplicates Z: 18 45.603 2.340 1.186 0.901 0.882 0.824 CA 1.749 18 residues pruned to eliminate duplicates Z: 24 42.181 2.110 1.084 0.908 1.000 0.783 CB 1.421 23 residues pruned to eliminate duplicates Z: 19 41.261 2.237 0.828 0.919 1.000 0.833 CA 1.677 19 residues pruned to eliminate duplicates Z: 21 51.130 2.173 1.369 0.945 1.000 0.700 CB 1.537 21 residues pruned to eliminate duplicates Z: 19 33.486 2.213 0.841 0.894 1.000 1.000 CA 1.390 19 residues pruned to eliminate duplicates Z: 12 22.115 1.932 0.809 0.822 1.000 0.545 CB 1.443 Z: 22 39.892 2.111 1.170 0.888 1.000 0.762 CA 1.370 22 residues pruned to eliminate duplicates Z: 13 20.581 2.044 0.547 0.921 1.000 0.667 CA 1.323 Z: 23 36.362 2.127 0.893 0.918 0.955 0.773 CB 1.422 23 residues pruned to eliminate duplicates Z: 24 41.066 2.084 1.027 0.932 1.000 0.870 CB 1.415 23 residues pruned to eliminate duplicates Z: 8 15.730 1.871 0.876 0.806 1.000 0.571 CA 1.297 8 residues pruned to eliminate duplicates Z: 19 54.039 2.281 1.408 0.911 1.000 0.889 CA 1.644 19 residues pruned to eliminate duplicates Z: 14 18.351 1.907 0.489 0.919 1.000 0.846 CA 1.264 14 residues pruned to eliminate duplicates Z: 21 46.211 2.203 1.109 0.947 1.000 0.750 CB 1.537 21 residues pruned to eliminate duplicates Z: 11 17.468 1.943 0.526 0.884 0.900 0.800 CA 1.496 11 residues pruned to eliminate duplicates Z: 62 68.981 2.208 1.104 0.773 1.000 0.705 CB 1.494 44 residues pruned to eliminate duplicates Z: 21 43.252 2.141 1.145 0.881 0.950 0.800 CB 1.605 21 residues pruned to eliminate duplicates Z: 23 38.537 2.129 1.051 0.929 0.955 0.773 CB 1.380 23 residues pruned to eliminate duplicates Z: 10 18.058 1.920 0.537 0.888 1.000 0.778 CA 1.469 10 residues pruned to eliminate duplicates Z: 22 44.651 2.211 1.155 0.950 1.000 0.762 CB 1.410 22 residues pruned to eliminate duplicates Z: 7 12.824 1.948 0.988 0.754 0.833 0.667 CA 1.294 7 residues pruned to eliminate duplicates Z: 22 47.291 2.150 1.194 0.941 1.000 0.714 CB 1.519 22 residues pruned to eliminate duplicates Z: 7 14.756 2.013 0.992 0.728 1.000 0.667 CA 1.223 7 residues pruned to eliminate duplicates Z: 22 31.981 2.243 0.427 0.941 1.000 0.905 CB 1.514 22 residues pruned to eliminate duplicates Z: 22 37.962 2.119 0.778 0.948 1.000 1.000 CB 1.519 22 residues pruned to eliminate duplicates Z: 22 42.072 2.176 1.095 0.939 1.000 0.667 CB 1.400 22 residues pruned to eliminate duplicates Z: 12 19.259 1.827 0.736 0.883 0.909 0.636 CA 1.456 12 residues pruned to eliminate duplicates Z: 21 35.930 2.201 0.649 0.942 1.000 0.900 CB 1.536 21 residues pruned to eliminate duplicates Z: 23 41.978 2.140 0.938 0.945 1.000 0.909 CB 1.494 23 residues pruned to eliminate duplicates Z: 22 24.663 2.141 0.217 0.937 1.000 0.905 CB 1.437 22 residues pruned to eliminate duplicates Z: 24 32.896 2.033 0.648 0.902 1.000 0.870 CB 1.460 24 residues pruned to eliminate duplicates Z: 23 44.313 2.135 1.213 0.938 1.000 0.545 CB 1.390 21 residues pruned to eliminate duplicates Z: 19 44.831 2.236 1.389 0.874 0.889 0.556 CA 1.620 19 residues pruned to eliminate duplicates Z: 19 42.216 2.253 1.039 0.901 1.000 0.667 CA 1.547 19 residues pruned to eliminate duplicates Z: 31 39.673 2.125 1.035 0.749 0.900 0.667 CA 1.489 31 residues pruned to eliminate duplicates Z: 14 19.817 1.901 0.549 0.869 1.000 0.692 CA 1.363 14 residues pruned to eliminate duplicates Z: 13 26.381 2.083 0.795 0.916 1.000 0.917 CA 1.439 13 residues pruned to eliminate duplicates Z: 23 36.932 2.132 0.873 0.918 1.000 0.455 CB 1.390 23 residues pruned to eliminate duplicates Z: 21 49.161 2.218 1.276 0.940 1.000 0.850 CB 1.513 23 residues pruned to eliminate duplicates Z: 20 34.920 2.195 0.764 0.903 1.000 0.842 CA 1.475 20 residues pruned to eliminate duplicates Z: 23 46.164 2.142 1.238 0.942 1.000 0.818 CB 1.423 23 residues pruned to eliminate duplicates Z: 19 52.952 2.257 1.473 0.896 1.000 0.722 CB 1.601 19 residues pruned to eliminate duplicates Z: 19 48.594 2.266 1.250 0.913 1.000 0.889 CA 1.591 19 residues pruned to eliminate duplicates Z: 13 26.731 2.074 0.813 0.919 1.000 0.917 CA 1.446 13 residues pruned to eliminate duplicates Z: 9 11.353 1.787 0.531 0.852 1.000 0.875 CA 1.086 9 residues pruned to eliminate duplicates Z: 7 16.595 2.104 0.554 0.812 1.000 0.833 CA 1.580 8 residues pruned to eliminate duplicates Z: 22 38.331 2.207 0.830 0.926 1.000 0.762 CB 1.452 22 residues pruned to eliminate duplicates Z: 23 47.533 2.153 1.236 0.955 1.000 0.864 CB 1.448 23 residues pruned to eliminate duplicates Z: 6 16.119 2.176 0.678 0.781 1.000 1.000 CA 1.542 6 residues pruned to eliminate duplicates Z: 13 21.481 2.076 0.692 0.912 0.917 0.583 CA 1.364 13 residues pruned to eliminate duplicates Z: 22 26.759 2.079 0.446 0.910 1.000 0.905 CB 1.378 22 residues pruned to eliminate duplicates Z: 17 22.591 1.958 0.816 0.780 0.875 0.438 CB 1.418 16 residues pruned to eliminate duplicates Z: 7 19.929 2.180 0.789 0.794 1.000 0.667 CA 1.612 7 residues pruned to eliminate duplicates Z: 13 25.607 2.061 0.777 0.928 1.000 0.917 CA 1.413 13 residues pruned to eliminate duplicates Z: 13 18.631 2.046 0.432 0.902 1.000 0.917 CA 1.309 13 residues pruned to eliminate duplicates Z: 22 37.426 2.088 1.050 0.936 0.952 0.810 CB 1.395 22 residues pruned to eliminate duplicates Z: 13 16.721 1.735 0.431 0.902 1.000 0.917 CA 1.386 13 residues pruned to eliminate duplicates Z: 21 47.743 2.223 1.198 0.945 1.000 0.850 CB 1.512 21 residues pruned to eliminate duplicates Z: 13 23.763 2.069 0.633 0.920 1.000 0.833 CA 1.430 13 residues pruned to eliminate duplicates Z: 14 15.763 1.757 0.562 0.839 0.923 0.692 CA 1.289 14 residues pruned to eliminate duplicates Z: 6 5.073 1.858 0.647 0.472 0.600 0.400 CA 1.271 6 residues pruned to eliminate duplicates Z: 13 19.633 2.054 0.656 0.864 0.917 0.750 CA 1.333 13 residues pruned to eliminate duplicates Z: 10 11.853 1.849 0.477 0.880 0.889 0.889 CB 1.180 10 residues pruned to eliminate duplicates Z: 27 30.468 2.116 0.964 0.832 0.885 0.385 CB 1.221 27 residues pruned to eliminate duplicates Z: 7 2.123 1.669 0.130 0.244 0.833 0.667 CB 0.742 Z: 8 9.427 1.785 0.898 0.659 0.714 0.571 CB 1.270 7 residues pruned to eliminate duplicates Z: 34 49.286 2.141 1.086 0.806 0.939 0.606 CA 1.565 35 residues pruned to eliminate duplicates Z: 7 17.739 2.050 1.114 0.756 1.000 0.667 CA 1.331 7 residues pruned to eliminate duplicates Z: 34 41.123 2.152 1.220 0.771 0.909 0.697 CB 1.297 34 residues pruned to eliminate duplicates Z: 16 20.211 1.760 0.651 0.927 1.000 0.733 CB 1.258 Z: 6 6.752 2.016 0.131 0.874 1.000 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 21 34.423 2.162 0.817 0.841 0.950 0.800 CA 1.538 21 residues pruned to eliminate duplicates Z: 13 22.207 2.064 0.547 0.913 1.000 0.833 CA 1.421 13 residues pruned to eliminate duplicates Z: 14 23.006 1.938 0.794 0.912 1.000 0.692 CA 1.300 14 residues pruned to eliminate duplicates Z: 17 52.028 2.329 1.458 0.945 0.938 0.438 CB 1.677 17 residues pruned to eliminate duplicates Z: 14 21.186 1.940 0.862 0.949 1.000 0.846 CB 1.122 15 residues pruned to eliminate duplicates Z: 15 17.569 1.839 0.708 0.819 0.929 0.714 CB 1.221 15 residues pruned to eliminate duplicates Z: 20 43.824 2.123 1.214 0.907 0.947 0.737 CA 1.605 20 residues pruned to eliminate duplicates Z: 13 22.192 2.053 0.646 0.918 1.000 0.833 CA 1.338 13 residues pruned to eliminate duplicates Z: 15 19.952 1.836 0.599 0.918 1.000 0.786 CB 1.281 15 residues pruned to eliminate duplicates Z: 10 11.767 1.800 0.383 0.904 1.000 0.667 CA 1.122 10 residues pruned to eliminate duplicates Z: 13 26.560 2.039 0.827 0.933 1.000 0.333 CB 1.436 13 residues pruned to eliminate duplicates Z: 14 17.031 1.923 0.499 0.928 1.000 0.846 CB 1.147 14 residues pruned to eliminate duplicates Z: 22 46.329 2.119 1.199 0.924 1.000 0.905 CA 1.523 22 residues pruned to eliminate duplicates Z: 36 36.355 2.022 1.086 0.647 0.914 0.543 CB 1.389 36 residues pruned to eliminate duplicates Z: 15 16.000 1.831 0.583 0.885 0.929 0.714 CB 1.147 15 residues pruned to eliminate duplicates Z: 59 59.011 2.155 1.112 0.768 0.966 0.638 CB 1.390 59 residues pruned to eliminate duplicates Z: 6 4.755 1.546 0.697 0.465 0.800 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 15 13.159 1.860 0.380 0.858 0.929 0.714 CB 1.086 15 residues pruned to eliminate duplicates Z: 13 24.149 2.048 0.750 0.915 1.000 0.667 CA 1.374 13 residues pruned to eliminate duplicates Z: 11 12.773 1.807 0.434 0.847 0.900 0.800 CA 1.285 11 residues pruned to eliminate duplicates Z: 13 21.936 1.998 0.610 0.911 1.000 0.833 CA 1.395 13 residues pruned to eliminate duplicates Z: 14 23.259 1.888 1.113 0.917 1.000 0.538 CB 1.141 14 residues pruned to eliminate duplicates Z: 13 23.235 1.858 0.902 0.900 0.917 0.750 CB 1.478 12 residues pruned to eliminate duplicates Z: 10 3.003 1.449 0.301 0.193 0.778 0.444 CA 0.985 Z: 65 55.844 2.145 0.931 0.728 0.969 0.703 CB 1.417 65 residues pruned to eliminate duplicates Z: 12 18.304 1.851 0.692 0.877 0.909 0.455 CA 1.407 12 residues pruned to eliminate duplicates Z: 14 15.312 1.905 0.272 0.946 1.000 1.000 CB 1.211 14 residues pruned to eliminate duplicates Z: 10 12.596 1.728 0.725 0.845 0.889 0.333 CB 1.178 10 residues pruned to eliminate duplicates Z: 22 32.340 2.106 0.574 0.934 1.000 0.952 CA 1.484 22 residues pruned to eliminate duplicates Z: 22 29.751 2.054 0.663 0.904 0.952 0.905 CB 1.421 22 residues pruned to eliminate duplicates Z: 13 13.604 1.901 0.346 0.904 0.917 0.750 CB 1.193 13 residues pruned to eliminate duplicates Z: 13 21.061 2.024 0.612 0.931 1.000 0.833 CA 1.302 13 residues pruned to eliminate duplicates Z: 7 9.131 1.867 0.595 0.819 0.667 0.667 CB 1.423 7 residues pruned to eliminate duplicates Z: 14 17.316 1.925 0.544 0.919 1.000 0.692 CB 1.139 14 residues pruned to eliminate duplicates Z: 13 24.463 2.013 0.764 0.912 1.000 0.667 CA 1.409 13 residues pruned to eliminate duplicates Z: 65 56.170 2.139 0.963 0.733 0.953 0.703 CB 1.423 65 residues pruned to eliminate duplicates Z: 31 32.671 2.017 1.195 0.623 0.800 0.500 CB 1.500 31 residues pruned to eliminate duplicates Z: 15 17.902 1.827 0.686 0.766 1.000 0.786 CB 1.227 14 residues pruned to eliminate duplicates Z: 7 10.000 1.703 0.697 0.810 0.833 0.500 CA 1.295 7 residues pruned to eliminate duplicates Z: 8 13.283 1.722 0.674 0.743 1.000 0.857 N 1.402 8 residues pruned to eliminate duplicates Z: 16 13.075 1.715 0.740 0.705 0.867 0.600 CB 1.083 16 residues pruned to eliminate duplicates Z: 24 40.932 2.081 1.170 0.897 0.957 0.652 CB 1.414 24 residues pruned to eliminate duplicates Z: 32 42.536 2.150 0.843 0.780 0.968 0.839 CA 1.557 32 residues pruned to eliminate duplicates Z: 10 13.053 1.882 0.658 0.828 1.000 0.667 CA 1.050 10 residues pruned to eliminate duplicates Z: 17 20.316 2.048 0.535 0.663 1.000 0.812 CA 1.389 17 residues pruned to eliminate duplicates Z: 24 17.444 1.858 0.809 0.502 0.870 0.522 CB 1.242 24 residues pruned to eliminate duplicates Z: 8 12.790 2.116 0.390 0.740 1.000 0.857 CB 1.326 8 residues pruned to eliminate duplicates Z: 12 23.246 1.874 0.926 0.923 1.000 0.364 CB 1.365 13 residues pruned to eliminate duplicates Z: 14 13.215 1.886 0.181 0.918 1.000 0.692 CB 1.161 14 residues pruned to eliminate duplicates Z: 11 3.302 1.409 0.485 0.276 0.600 0.400 CA 1.071 11 residues pruned to eliminate duplicates Z: 14 19.296 1.933 0.718 0.927 1.000 0.615 CB 1.129 14 residues pruned to eliminate duplicates Z: 35 37.722 2.016 1.003 0.744 0.912 0.559 CB 1.413 35 residues pruned to eliminate duplicates Z: 19 33.118 2.145 0.905 0.749 1.000 0.833 CA 1.530 19 residues pruned to eliminate duplicates Z: 9 14.284 1.769 0.816 0.790 1.000 0.625 CA 1.218 9 residues pruned to eliminate duplicates Z: 14 15.707 1.912 0.387 0.933 1.000 0.923 CB 1.146 14 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 29 B: 15 C: 63 D: 13 E: 31 CC for partial structure against native data = 46.29 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.613, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.758, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.779, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.784, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.785, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 774 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 40.299 2.300 0.774 0.912 1.000 0.944 CA 1.648 B: 19 44.072 2.317 0.942 0.902 0.944 0.667 CA 1.744 18 residues pruned to eliminate duplicates C: 18 51.967 2.380 1.231 0.908 0.941 0.647 CA 1.792 19 residues pruned to eliminate duplicates D: 22 40.138 2.122 1.147 0.819 0.952 0.714 CA 1.531 E: 19 48.418 2.335 1.144 0.899 0.944 0.778 CA 1.725 19 residues pruned to eliminate duplicates F: 19 51.919 2.274 1.266 0.927 1.000 0.889 CA 1.664 22 residues pruned to eliminate duplicates G: 20 49.703 2.239 1.281 0.882 1.000 0.632 CA 1.616 20 residues pruned to eliminate duplicates H: 22 43.124 2.222 1.009 0.953 1.000 0.476 CB 1.451 I: 20 37.338 2.248 0.960 0.865 1.000 0.737 CA 1.424 20 residues pruned to eliminate duplicates J: 19 46.235 2.290 1.020 0.900 1.000 0.833 CA 1.683 19 residues pruned to eliminate duplicates K: 22 47.080 2.290 1.073 0.956 1.000 0.905 CB 1.486 22 residues pruned to eliminate duplicates L: 21 44.711 2.310 0.816 0.956 1.000 0.750 CB 1.637 22 residues pruned to eliminate duplicates M: 20 52.437 2.282 1.305 0.908 1.000 0.684 CB 1.625 20 residues pruned to eliminate duplicates N: 18 50.254 2.371 1.096 0.910 1.000 0.824 CA 1.740 18 residues pruned to eliminate duplicates O: 19 36.732 2.298 0.779 0.898 1.000 0.944 CA 1.516 19 residues pruned to eliminate duplicates P: 19 54.356 2.303 1.378 0.906 1.000 0.444 CA 1.664 19 residues pruned to eliminate duplicates Q: 44 48.462 2.180 0.925 0.758 0.953 0.512 CB 1.468 21 residues pruned to eliminate duplicates R: 21 37.939 2.321 0.585 0.952 1.000 1.000 CA 1.587 21 residues pruned to eliminate duplicates S: 20 45.590 2.236 1.043 0.903 1.000 0.789 CA 1.632 20 residues pruned to eliminate duplicates T: 13 22.550 1.973 0.639 0.884 0.917 0.750 CB 1.587 13 residues pruned to eliminate duplicates U: 23 50.602 2.181 1.328 0.939 1.000 0.773 CB 1.477 V: 23 40.089 2.163 0.902 0.931 1.000 0.727 CB 1.451 23 residues pruned to eliminate duplicates W: 30 32.211 2.045 0.541 0.899 0.966 0.828 CB 1.405 43 residues pruned to eliminate duplicates X: 13 23.475 2.139 0.642 0.905 1.000 0.833 CA 1.374 Y: 13 21.764 1.887 0.648 0.854 1.000 0.750 CA 1.493 Z: 19 48.885 2.278 1.243 0.919 1.000 0.778 CA 1.589 19 residues pruned to eliminate duplicates Z: 19 40.107 2.289 0.918 0.892 1.000 0.778 CA 1.546 19 residues pruned to eliminate duplicates Z: 21 50.226 2.329 1.012 0.949 1.000 0.700 CB 1.654 22 residues pruned to eliminate duplicates Z: 21 48.380 2.258 1.162 0.948 1.000 0.600 CB 1.531 21 residues pruned to eliminate duplicates Z: 24 40.459 2.114 1.059 0.949 1.000 0.696 CB 1.337 24 residues pruned to eliminate duplicates Z: 20 55.794 2.365 1.421 0.888 1.000 0.684 CA 1.611 19 residues pruned to eliminate duplicates Z: 19 32.127 2.215 0.652 0.881 1.000 0.889 CA 1.499 19 residues pruned to eliminate duplicates Z: 15 31.597 2.241 0.920 0.880 0.857 0.643 CB 1.659 15 residues pruned to eliminate duplicates Z: 19 31.834 2.260 0.534 0.884 1.000 0.889 CA 1.564 19 residues pruned to eliminate duplicates Z: 18 36.559 2.348 0.692 0.913 1.000 0.941 CA 1.579 18 residues pruned to eliminate duplicates Z: 22 38.548 2.234 0.791 0.925 1.000 0.952 CB 1.475 22 residues pruned to eliminate duplicates Z: 13 22.575 2.016 0.655 0.905 1.000 0.667 CA 1.391 13 residues pruned to eliminate duplicates Z: 20 45.229 2.307 1.049 0.921 1.000 0.842 CA 1.545 20 residues pruned to eliminate duplicates Z: 20 35.196 2.203 0.749 0.896 0.947 0.842 CA 1.585 20 residues pruned to eliminate duplicates Z: 20 44.560 2.327 0.862 0.954 1.000 0.842 CB 1.622 20 residues pruned to eliminate duplicates Z: 10 19.921 2.294 0.356 0.919 1.000 0.778 CA 1.505 10 residues pruned to eliminate duplicates Z: 19 48.871 2.311 1.295 0.874 0.944 0.722 CA 1.674 19 residues pruned to eliminate duplicates Z: 23 48.046 2.218 1.104 0.933 1.000 0.727 CB 1.531 23 residues pruned to eliminate duplicates Z: 21 45.406 2.323 0.839 0.946 1.000 0.700 CB 1.644 21 residues pruned to eliminate duplicates Z: 19 37.367 2.277 0.798 0.902 1.000 0.889 CA 1.535 19 residues pruned to eliminate duplicates Z: 19 28.860 2.246 0.479 0.890 0.944 0.833 CA 1.560 19 residues pruned to eliminate duplicates Z: 13 19.437 1.935 0.493 0.847 0.917 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 22 41.767 2.239 0.950 0.938 1.000 0.857 CB 1.452 22 residues pruned to eliminate duplicates Z: 23 41.680 2.214 1.051 0.921 0.955 0.591 CB 1.443 23 residues pruned to eliminate duplicates Z: 76 66.497 2.195 0.934 0.761 0.973 0.680 CB 1.474 73 residues pruned to eliminate duplicates Z: 18 52.622 2.312 1.315 0.927 1.000 0.706 CA 1.671 18 residues pruned to eliminate duplicates Z: 20 40.109 2.164 0.961 0.903 1.000 0.895 CA 1.546 20 residues pruned to eliminate duplicates Z: 23 41.833 2.189 0.888 0.954 1.000 0.955 CB 1.484 23 residues pruned to eliminate duplicates Z: 14 23.657 2.001 0.624 0.953 1.000 0.692 CB 1.390 14 residues pruned to eliminate duplicates Z: 18 53.230 2.352 1.292 0.935 0.941 0.471 CB 1.773 18 residues pruned to eliminate duplicates Z: 13 26.652 2.126 0.834 0.914 1.000 0.667 CA 1.395 13 residues pruned to eliminate duplicates Z: 13 28.445 2.118 0.875 0.908 1.000 0.500 CA 1.469 13 residues pruned to eliminate duplicates Z: 23 38.747 2.215 0.769 0.912 0.955 0.818 CB 1.564 23 residues pruned to eliminate duplicates Z: 21 37.062 2.208 0.992 0.898 1.000 0.850 CA 1.348 21 residues pruned to eliminate duplicates Z: 21 41.260 2.276 0.757 0.943 1.000 0.750 CB 1.599 Z: 11 18.320 1.861 0.827 0.871 1.000 0.600 CA 1.243 11 residues pruned to eliminate duplicates Z: 21 30.431 2.280 0.386 0.947 1.000 0.950 CA 1.489 21 residues pruned to eliminate duplicates Z: 21 49.896 2.304 1.196 0.963 1.000 0.650 CB 1.507 21 residues pruned to eliminate duplicates Z: 18 38.779 2.326 1.000 0.901 1.000 0.941 CA 1.443 18 residues pruned to eliminate duplicates Z: 20 43.269 2.223 1.085 0.881 0.947 0.526 CA 1.636 20 residues pruned to eliminate duplicates Z: 13 23.495 2.139 0.680 0.882 1.000 0.667 CA 1.366 13 residues pruned to eliminate duplicates Z: 8 15.081 1.811 1.467 0.732 1.000 0.571 CA 1.035 8 residues pruned to eliminate duplicates Z: 23 44.964 2.177 1.085 0.940 1.000 0.773 CB 1.466 23 residues pruned to eliminate duplicates Z: 10 13.356 1.868 0.446 0.910 1.000 0.667 CA 1.168 10 residues pruned to eliminate duplicates Z: 7 15.587 2.230 0.458 0.780 1.000 0.833 CA 1.529 Z: 13 22.060 1.965 0.439 0.912 1.000 0.917 CA 1.595 13 residues pruned to eliminate duplicates Z: 21 33.788 2.267 0.467 0.946 1.000 0.800 CB 1.570 21 residues pruned to eliminate duplicates Z: 21 36.913 2.304 0.480 0.932 1.000 0.800 CB 1.689 21 residues pruned to eliminate duplicates Z: 14 20.962 1.969 0.488 0.909 1.000 0.769 CB 1.408 14 residues pruned to eliminate duplicates Z: 22 50.453 2.290 1.244 0.948 1.000 0.810 CB 1.480 22 residues pruned to eliminate duplicates Z: 8 14.158 1.901 1.196 0.664 0.857 0.714 CA 1.285 8 residues pruned to eliminate duplicates Z: 8 11.298 1.960 0.240 0.857 1.000 0.714 CA 1.295 8 residues pruned to eliminate duplicates Z: 21 48.969 2.292 1.105 0.961 1.000 0.750 CB 1.553 21 residues pruned to eliminate duplicates Z: 20 33.544 2.168 0.692 0.895 1.000 0.842 CA 1.504 20 residues pruned to eliminate duplicates Z: 14 19.390 2.091 0.490 0.850 0.923 0.846 CA 1.386 14 residues pruned to eliminate duplicates Z: 13 25.809 1.963 0.722 0.870 1.000 0.750 CA 1.609 13 residues pruned to eliminate duplicates Z: 9 14.529 1.870 0.646 0.866 1.000 0.875 CA 1.221 9 residues pruned to eliminate duplicates Z: 13 21.115 2.085 0.566 0.921 1.000 0.833 CA 1.314 13 residues pruned to eliminate duplicates Z: 12 13.784 1.761 0.264 0.828 1.000 0.818 CA 1.405 12 residues pruned to eliminate duplicates Z: 64 67.528 2.245 1.060 0.756 0.968 0.778 CB 1.513 64 residues pruned to eliminate duplicates Z: 13 20.687 2.113 0.490 0.912 1.000 0.833 CA 1.344 13 residues pruned to eliminate duplicates Z: 18 13.811 1.776 0.514 0.585 0.941 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 12 20.958 2.131 0.406 0.920 1.000 1.000 CA 1.485 12 residues pruned to eliminate duplicates Z: 23 39.856 2.208 0.829 0.920 1.000 0.864 CB 1.482 23 residues pruned to eliminate duplicates Z: 21 50.936 2.267 1.221 0.952 1.000 0.600 CB 1.558 21 residues pruned to eliminate duplicates Z: 22 38.947 2.183 0.866 0.906 1.000 0.619 CB 1.483 22 residues pruned to eliminate duplicates Z: 32 50.035 2.283 0.806 0.855 0.968 0.806 CA 1.663 33 residues pruned to eliminate duplicates Z: 27 38.914 2.197 1.084 0.838 0.923 0.423 CB 1.349 27 residues pruned to eliminate duplicates Z: 7 16.706 2.139 0.940 0.777 1.000 0.667 CA 1.287 8 residues pruned to eliminate duplicates Z: 14 25.385 2.000 0.921 0.945 1.000 0.846 CB 1.269 14 residues pruned to eliminate duplicates Z: 13 17.935 2.104 0.401 0.929 1.000 0.917 CA 1.229 13 residues pruned to eliminate duplicates Z: 6 4.264 1.675 0.777 0.352 0.600 0.600 CB 1.253 Z: 8 16.016 1.984 0.584 0.820 1.000 1.000 CA 1.459 7 residues pruned to eliminate duplicates Z: 13 20.251 2.079 0.604 0.894 1.000 0.833 CA 1.257 13 residues pruned to eliminate duplicates Z: 20 38.021 2.228 0.756 0.943 1.000 0.947 CB 1.544 20 residues pruned to eliminate duplicates Z: 14 26.508 1.993 0.967 0.944 1.000 0.692 CB 1.299 14 residues pruned to eliminate duplicates Z: 20 49.057 2.331 1.026 0.951 1.000 0.842 CB 1.642 20 residues pruned to eliminate duplicates Z: 21 32.214 2.287 0.524 0.908 0.950 0.950 CA 1.545 21 residues pruned to eliminate duplicates Z: 13 25.270 2.166 0.613 0.936 1.000 0.833 CA 1.454 13 residues pruned to eliminate duplicates Z: 13 23.267 2.014 0.791 0.822 0.917 0.500 CB 1.537 13 residues pruned to eliminate duplicates Z: 13 15.341 2.072 0.150 0.919 1.000 1.000 CA 1.310 13 residues pruned to eliminate duplicates Z: 14 25.225 1.946 0.889 0.933 1.000 0.692 CB 1.328 14 residues pruned to eliminate duplicates Z: 19 45.634 2.302 1.147 0.875 0.944 0.611 CA 1.676 19 residues pruned to eliminate duplicates Z: 41 34.142 2.137 0.710 0.659 0.900 0.675 CB 1.416 41 residues pruned to eliminate duplicates Z: 18 42.556 2.279 1.045 0.906 0.941 0.471 CB 1.673 18 residues pruned to eliminate duplicates Z: 10 12.593 1.900 0.671 0.818 0.778 0.444 CA 1.289 10 residues pruned to eliminate duplicates Z: 13 22.772 1.961 0.699 0.891 0.917 0.583 CB 1.547 13 residues pruned to eliminate duplicates Z: 8 18.123 2.093 0.736 0.907 1.000 1.000 CB 1.340 8 residues pruned to eliminate duplicates Z: 21 50.283 2.314 1.056 0.950 1.000 0.650 CB 1.630 21 residues pruned to eliminate duplicates Z: 22 41.259 2.235 0.871 0.929 1.000 0.762 CB 1.506 22 residues pruned to eliminate duplicates Z: 9 21.771 2.176 0.815 0.850 1.000 0.875 CA 1.444 9 residues pruned to eliminate duplicates Z: 8 6.301 1.686 1.113 0.346 0.714 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 13 17.473 2.075 0.362 0.884 1.000 0.750 CA 1.289 13 residues pruned to eliminate duplicates Z: 20 38.712 2.296 0.719 0.934 1.000 0.632 CB 1.569 20 residues pruned to eliminate duplicates Z: 14 18.542 1.967 0.567 0.927 0.923 0.846 CB 1.266 14 residues pruned to eliminate duplicates Z: 13 21.061 1.952 0.758 0.915 0.917 0.667 CB 1.366 13 residues pruned to eliminate duplicates Z: 19 41.113 2.133 1.256 0.896 0.889 0.333 CB 1.622 19 residues pruned to eliminate duplicates Z: 14 16.839 1.911 0.556 0.911 1.000 0.538 CB 1.113 14 residues pruned to eliminate duplicates Z: 22 30.751 2.188 0.543 0.920 1.000 0.857 CB 1.400 22 residues pruned to eliminate duplicates Z: 15 19.701 1.901 0.460 0.934 1.000 0.857 CB 1.323 14 residues pruned to eliminate duplicates Z: 15 13.122 1.860 0.255 0.897 0.929 0.929 CB 1.158 15 residues pruned to eliminate duplicates Z: 35 41.782 2.212 1.056 0.714 0.882 0.471 CB 1.471 30 residues pruned to eliminate duplicates Z: 14 18.007 1.987 0.690 0.834 0.846 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 23 47.593 2.177 1.216 0.956 1.000 0.591 CB 1.444 23 residues pruned to eliminate duplicates Z: 9 15.162 1.785 0.772 0.872 0.875 0.875 CB 1.412 9 residues pruned to eliminate duplicates Z: 33 40.830 2.158 0.979 0.653 0.938 0.719 CB 1.564 33 residues pruned to eliminate duplicates Z: 10 12.052 1.784 0.536 0.739 0.778 0.667 CA 1.521 10 residues pruned to eliminate duplicates Z: 41 44.793 2.149 0.802 0.749 0.950 0.775 CA 1.541 41 residues pruned to eliminate duplicates Z: 10 14.124 1.951 0.497 0.858 0.889 0.556 CB 1.336 10 residues pruned to eliminate duplicates Z: 9 17.195 2.023 0.731 0.873 1.000 0.750 CA 1.264 9 residues pruned to eliminate duplicates Z: 9 17.448 2.160 0.704 0.657 0.875 0.625 CA 1.655 9 residues pruned to eliminate duplicates Z: 32 40.149 2.164 0.790 0.725 0.935 0.613 CA 1.626 32 residues pruned to eliminate duplicates Z: 22 45.765 2.292 0.964 0.953 1.000 0.810 CB 1.527 22 residues pruned to eliminate duplicates Z: 13 24.821 2.056 0.948 0.929 1.000 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 14 21.859 2.016 0.704 0.918 0.923 0.769 CB 1.349 14 residues pruned to eliminate duplicates Z: 35 45.177 2.153 1.024 0.795 0.853 0.647 CB 1.610 35 residues pruned to eliminate duplicates Z: 13 22.897 1.955 0.964 0.903 0.833 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 18 47.301 2.248 1.250 0.888 0.941 0.471 CA 1.736 18 residues pruned to eliminate duplicates Z: 16 16.424 2.018 0.599 0.559 0.867 0.600 CA 1.432 16 residues pruned to eliminate duplicates Z: 10 7.534 1.736 0.291 0.880 0.778 0.778 CB 1.044 10 residues pruned to eliminate duplicates Z: 23 21.195 2.104 0.138 0.903 0.955 0.909 CA 1.409 23 residues pruned to eliminate duplicates Z: 14 19.142 1.970 0.694 0.917 0.923 0.538 CB 1.216 14 residues pruned to eliminate duplicates Z: 22 43.851 2.164 1.073 0.944 0.952 0.667 CB 1.551 22 residues pruned to eliminate duplicates Z: 32 46.247 2.273 1.092 0.819 0.935 0.677 CB 1.416 32 residues pruned to eliminate duplicates Z: 10 14.806 1.915 0.540 0.848 1.000 1.000 CB 1.242 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 43 45.248 2.208 0.627 0.775 0.952 0.738 CB 1.601 47 residues pruned to eliminate duplicates Z: 12 20.378 2.343 0.234 0.933 1.000 0.727 CA 1.483 12 residues pruned to eliminate duplicates Z: 33 36.830 2.207 0.792 0.762 0.938 0.625 CB 1.392 33 residues pruned to eliminate duplicates Z: 31 42.282 2.243 0.835 0.795 0.933 0.767 CB 1.552 31 residues pruned to eliminate duplicates Z: 44 50.361 2.224 0.761 0.787 0.977 0.767 CB 1.560 44 residues pruned to eliminate duplicates Z: 42 46.296 2.220 0.747 0.745 0.951 0.634 CB 1.575 42 residues pruned to eliminate duplicates Z: 30 39.515 2.294 0.694 0.816 0.931 0.724 CB 1.541 30 residues pruned to eliminate duplicates Z: 44 44.611 2.209 0.756 0.789 0.907 0.721 CB 1.500 44 residues pruned to eliminate duplicates Z: 94 74.811 2.229 0.939 0.762 0.925 0.505 CB 1.537 94 residues pruned to eliminate duplicates Z: 20 51.727 2.353 1.125 0.951 1.000 0.526 CB 1.636 20 residues pruned to eliminate duplicates Z: 29 47.150 2.325 0.892 0.845 0.964 0.679 CB 1.561 29 residues pruned to eliminate duplicates Z: 44 46.731 2.180 0.834 0.786 0.930 0.581 CB 1.490 44 residues pruned to eliminate duplicates Z: 45 46.157 2.151 0.913 0.750 0.932 0.614 CB 1.453 51 residues pruned to eliminate duplicates Z: 44 47.304 2.191 0.786 0.767 0.953 0.674 CB 1.527 44 residues pruned to eliminate duplicates Z: 21 50.950 2.331 1.054 0.960 1.000 0.750 CB 1.630 21 residues pruned to eliminate duplicates Z: 29 49.346 2.318 1.132 0.807 0.929 0.643 CB 1.555 29 residues pruned to eliminate duplicates Z: 107 78.949 2.217 0.934 0.739 0.925 0.651 CB 1.562 107 residues pruned to eliminate duplicates Z: 40 41.326 2.207 0.906 0.699 0.872 0.513 CB 1.504 40 residues pruned to eliminate duplicates Z: 28 33.753 2.221 0.947 0.730 0.852 0.593 CB 1.433 28 residues pruned to eliminate duplicates Z: 78 58.310 2.187 0.926 0.701 0.896 0.545 CB 1.466 78 residues pruned to eliminate duplicates Z: 30 46.796 2.286 0.973 0.817 0.931 0.586 CB 1.572 30 residues pruned to eliminate duplicates Z: 43 46.322 2.177 0.904 0.770 0.929 0.548 CB 1.462 43 residues pruned to eliminate duplicates Z: 44 45.704 2.173 0.824 0.785 0.953 0.488 CB 1.435 44 residues pruned to eliminate duplicates Z: 45 43.565 2.123 0.890 0.763 0.932 0.545 CB 1.391 45 residues pruned to eliminate duplicates Z: 54 44.302 2.098 0.812 0.693 0.906 0.566 CB 1.482 54 residues pruned to eliminate duplicates Z: 42 52.644 2.244 0.906 0.766 0.951 0.707 CB 1.596 42 residues pruned to eliminate duplicates Z: 39 44.744 2.187 0.941 0.746 0.921 0.500 CB 1.490 39 residues pruned to eliminate duplicates Z: 16 24.810 1.861 0.752 0.895 1.000 0.667 CB 1.408 16 residues pruned to eliminate duplicates Z: 15 20.529 1.888 0.598 0.900 1.000 0.714 CB 1.299 15 residues pruned to eliminate duplicates Z: 79 67.829 2.158 1.010 0.750 0.987 0.667 CB 1.434 16 residues pruned to eliminate duplicates Z: 15 21.826 1.914 0.792 0.882 1.000 0.714 CB 1.231 15 residues pruned to eliminate duplicates Z: 14 22.687 1.998 0.735 0.931 1.000 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 13 22.930 1.984 1.062 0.931 1.000 0.500 CB 1.130 13 residues pruned to eliminate duplicates Z: 15 23.760 1.920 0.906 0.892 1.000 0.500 CB 1.247 15 residues pruned to eliminate duplicates Z: 12 21.327 2.056 1.103 0.888 0.909 0.818 CB 1.179 12 residues pruned to eliminate duplicates Z: 14 24.248 1.979 0.992 0.909 1.000 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 15 17.976 1.913 0.901 0.755 0.929 0.429 CB 1.134 15 residues pruned to eliminate duplicates Z: 17 20.875 1.847 0.949 0.786 1.000 0.500 CB 1.127 17 residues pruned to eliminate duplicates Z: 21 16.574 1.729 0.986 0.661 0.900 0.450 CB 1.034 21 residues pruned to eliminate duplicates Z: 15 25.471 1.919 0.994 0.893 1.000 0.500 CB 1.278 15 residues pruned to eliminate duplicates Z: 31 49.691 2.250 0.924 0.787 0.967 0.767 CA 1.685 31 residues pruned to eliminate duplicates Z: 42 43.324 2.113 0.928 0.661 0.927 0.659 CB 1.543 42 residues pruned to eliminate duplicates Z: 32 45.163 2.169 0.810 0.768 1.000 0.774 CA 1.630 32 residues pruned to eliminate duplicates Z: 71 57.171 2.170 0.968 0.670 0.886 0.700 CB 1.544 71 residues pruned to eliminate duplicates Z: 65 62.669 2.224 0.920 0.739 0.969 0.703 CB 1.528 65 residues pruned to eliminate duplicates Z: 31 47.797 2.202 0.999 0.790 0.933 0.800 CA 1.646 31 residues pruned to eliminate duplicates Z: 32 47.870 2.185 0.973 0.755 0.968 0.774 CA 1.642 32 residues pruned to eliminate duplicates Z: 66 63.670 2.196 1.036 0.725 0.923 0.738 CB 1.562 66 residues pruned to eliminate duplicates Z: 45 50.429 2.095 1.031 0.714 1.000 0.750 CB 1.471 31 residues pruned to eliminate duplicates Z: 28 36.382 2.230 0.690 0.822 0.963 0.778 CA 1.460 28 residues pruned to eliminate duplicates Z: 33 42.322 2.168 0.751 0.772 1.000 0.812 CA 1.549 33 residues pruned to eliminate duplicates Z: 64 59.702 2.233 0.942 0.729 0.937 0.778 CB 1.507 64 residues pruned to eliminate duplicates Z: 32 43.907 2.189 0.975 0.753 0.935 0.677 CA 1.557 32 residues pruned to eliminate duplicates Z: 19 42.442 2.376 0.964 0.834 0.944 0.889 CA 1.701 19 residues pruned to eliminate duplicates Z: 65 59.838 2.232 0.855 0.756 0.938 0.734 CB 1.535 65 residues pruned to eliminate duplicates Z: 66 61.412 2.213 0.920 0.730 0.954 0.692 CB 1.527 66 residues pruned to eliminate duplicates Z: 32 44.987 2.145 0.957 0.747 0.968 0.742 CA 1.595 32 residues pruned to eliminate duplicates Z: 41 46.093 2.150 0.949 0.672 0.925 0.650 CB 1.604 41 residues pruned to eliminate duplicates Z: 30 48.508 2.252 0.908 0.825 0.966 0.828 CA 1.639 30 residues pruned to eliminate duplicates Z: 32 41.606 2.170 0.746 0.753 0.968 0.677 CA 1.627 32 residues pruned to eliminate duplicates Z: 31 41.910 2.159 0.873 0.788 0.900 0.733 CA 1.632 31 residues pruned to eliminate duplicates Z: 32 42.970 2.169 0.797 0.819 1.000 0.774 CA 1.502 32 residues pruned to eliminate duplicates Z: 64 66.665 2.247 0.949 0.755 0.984 0.714 CB 1.553 64 residues pruned to eliminate duplicates Z: 55 67.495 2.268 0.951 0.795 1.000 0.778 CB 1.602 55 residues pruned to eliminate duplicates Z: 64 71.210 2.234 0.991 0.758 1.000 0.651 CB 1.603 64 residues pruned to eliminate duplicates Z: 65 63.855 2.221 0.987 0.753 0.938 0.750 CB 1.540 65 residues pruned to eliminate duplicates Z: 65 63.183 2.220 0.950 0.746 0.953 0.781 CB 1.537 65 residues pruned to eliminate duplicates Z: 63 76.383 2.284 1.117 0.771 1.000 0.758 CB 1.579 63 residues pruned to eliminate duplicates Z: 64 71.730 2.245 1.033 0.759 0.984 0.714 CB 1.598 64 residues pruned to eliminate duplicates Z: 64 69.834 2.256 0.968 0.770 0.984 0.730 CB 1.586 64 residues pruned to eliminate duplicates Z: 63 63.107 2.266 0.833 0.764 0.968 0.710 CB 1.578 63 residues pruned to eliminate duplicates Z: 42 57.321 2.253 1.015 0.744 1.000 0.610 CB 1.585 42 residues pruned to eliminate duplicates Z: 62 72.432 2.308 0.982 0.780 0.984 0.754 CB 1.610 62 residues pruned to eliminate duplicates Z: 63 58.275 2.213 1.028 0.745 0.919 0.645 CB 1.441 63 residues pruned to eliminate duplicates Z: 64 68.934 2.261 1.069 0.759 0.968 0.730 CB 1.523 64 residues pruned to eliminate duplicates Z: 38 47.575 2.205 1.086 0.676 0.973 0.595 CB 1.487 38 residues pruned to eliminate duplicates Z: 64 66.591 2.255 0.976 0.767 0.968 0.746 CB 1.535 64 residues pruned to eliminate duplicates Z: 36 49.819 2.304 0.999 0.732 0.971 0.714 CB 1.527 36 residues pruned to eliminate duplicates Z: 63 66.560 2.288 0.955 0.767 0.952 0.758 CB 1.568 63 residues pruned to eliminate duplicates Z: 64 68.259 2.253 0.996 0.765 0.968 0.714 CB 1.562 64 residues pruned to eliminate duplicates Z: 37 42.860 2.218 1.041 0.704 0.944 0.528 CB 1.387 37 residues pruned to eliminate duplicates Z: 64 63.697 2.253 1.026 0.709 0.952 0.603 CB 1.527 64 residues pruned to eliminate duplicates Z: 37 51.112 2.263 1.213 0.716 0.972 0.722 CB 1.439 37 residues pruned to eliminate duplicates Z: 60 61.557 2.244 0.899 0.776 0.949 0.763 CB 1.553 60 residues pruned to eliminate duplicates Z: 75 66.950 2.195 0.927 0.762 0.973 0.716 CB 1.498 75 residues pruned to eliminate duplicates Z: 65 63.348 2.234 0.913 0.744 0.953 0.750 CB 1.562 65 residues pruned to eliminate duplicates Z: 66 61.182 2.199 0.902 0.746 0.954 0.769 CB 1.527 66 residues pruned to eliminate duplicates Z: 61 63.558 2.245 0.982 0.730 0.950 0.683 CB 1.578 61 residues pruned to eliminate duplicates Z: 64 71.591 2.255 1.092 0.773 0.968 0.683 CB 1.551 64 residues pruned to eliminate duplicates Z: 64 63.553 2.250 0.905 0.756 0.968 0.698 CB 1.536 64 residues pruned to eliminate duplicates Z: 65 68.748 2.217 1.189 0.760 0.938 0.594 CB 1.500 65 residues pruned to eliminate duplicates Z: 67 54.305 2.131 1.070 0.690 0.909 0.515 CB 1.401 67 residues pruned to eliminate duplicates Z: 64 71.425 2.266 1.073 0.755 0.984 0.651 CB 1.551 64 residues pruned to eliminate duplicates Z: 65 65.700 2.225 1.001 0.747 0.953 0.688 CB 1.552 65 residues pruned to eliminate duplicates Z: 65 67.834 2.227 1.108 0.756 0.938 0.672 CB 1.534 65 residues pruned to eliminate duplicates Z: 59 45.550 2.081 0.922 0.636 0.914 0.362 CB 1.440 59 residues pruned to eliminate duplicates Z: 65 61.918 2.185 1.078 0.729 0.938 0.406 CB 1.479 65 residues pruned to eliminate duplicates Z: 11 12.675 1.917 1.119 0.489 0.800 0.300 CB 1.247 11 residues pruned to eliminate duplicates Z: 64 73.593 2.251 1.033 0.762 1.000 0.667 CB 1.605 64 residues pruned to eliminate duplicates Z: 62 72.221 2.289 1.102 0.759 0.951 0.590 CB 1.605 62 residues pruned to eliminate duplicates Z: 64 73.961 2.245 1.127 0.774 0.984 0.556 CB 1.556 64 residues pruned to eliminate duplicates Z: 13 26.675 2.002 0.718 0.881 1.000 0.667 CA 1.621 13 residues pruned to eliminate duplicates Z: 15 22.004 1.963 0.525 0.694 1.000 0.714 CB 1.645 15 residues pruned to eliminate duplicates Z: 15 20.591 1.966 0.472 0.635 1.000 0.714 CA 1.675 15 residues pruned to eliminate duplicates Z: 44 51.253 2.201 1.008 0.754 0.930 0.535 CB 1.516 44 residues pruned to eliminate duplicates Z: 16 20.571 1.924 0.805 0.569 0.933 0.533 CB 1.533 16 residues pruned to eliminate duplicates Z: 17 23.554 1.915 0.925 0.646 0.938 0.375 CB 1.487 17 residues pruned to eliminate duplicates Z: 13 26.949 1.990 1.038 0.898 0.917 0.250 CB 1.497 13 residues pruned to eliminate duplicates Z: 13 25.986 1.941 0.949 0.902 0.917 0.417 CB 1.544 13 residues pruned to eliminate duplicates Z: 16 22.728 1.956 0.788 0.666 0.933 0.533 CB 1.542 16 residues pruned to eliminate duplicates Z: 19 20.383 1.874 0.874 0.615 1.000 0.556 CB 1.227 19 residues pruned to eliminate duplicates Z: 44 53.023 2.206 1.060 0.783 0.953 0.581 CB 1.454 44 residues pruned to eliminate duplicates Z: 12 16.607 2.162 0.076 0.915 1.000 1.000 CA 1.521 12 residues pruned to eliminate duplicates Z: 31 52.471 2.330 0.827 0.866 1.000 0.733 CA 1.647 31 residues pruned to eliminate duplicates Z: 37 44.523 2.155 0.770 0.748 0.972 0.750 CA 1.604 37 residues pruned to eliminate duplicates Z: 35 46.502 2.186 0.799 0.775 1.000 0.676 CA 1.590 35 residues pruned to eliminate duplicates Z: 58 49.244 2.078 0.930 0.644 0.912 0.649 CB 1.558 58 residues pruned to eliminate duplicates Z: 33 49.351 2.237 0.850 0.839 0.969 0.781 CA 1.625 33 residues pruned to eliminate duplicates Z: 33 52.516 2.277 0.892 0.846 0.969 0.656 CA 1.653 33 residues pruned to eliminate duplicates Z: 32 52.439 2.282 0.909 0.868 0.968 0.613 CA 1.632 32 residues pruned to eliminate duplicates Z: 77 65.452 2.177 0.879 0.724 0.947 0.711 CB 1.583 77 residues pruned to eliminate duplicates Z: 33 49.531 2.266 0.845 0.834 0.938 0.719 CA 1.674 33 residues pruned to eliminate duplicates Z: 32 56.640 2.295 1.048 0.827 1.000 0.742 CA 1.631 31 residues pruned to eliminate duplicates Z: 30 56.196 2.347 0.913 0.868 1.000 0.724 CA 1.699 32 residues pruned to eliminate duplicates Z: 19 56.654 2.388 1.382 0.871 1.000 0.667 CA 1.712 18 residues pruned to eliminate duplicates Z: 20 41.653 2.244 0.993 0.876 1.000 0.789 CA 1.553 20 residues pruned to eliminate duplicates Z: 31 57.533 2.326 0.945 0.858 1.000 0.733 CA 1.710 31 residues pruned to eliminate duplicates Z: 33 51.918 2.265 0.848 0.831 1.000 0.812 CA 1.647 33 residues pruned to eliminate duplicates Z: 34 52.872 2.235 0.877 0.812 1.000 0.667 CB 1.673 34 residues pruned to eliminate duplicates Z: 32 56.884 2.282 1.001 0.869 0.968 0.548 CA 1.689 32 residues pruned to eliminate duplicates Z: 36 44.163 2.184 0.901 0.727 0.886 0.543 CB 1.655 36 residues pruned to eliminate duplicates Z: 33 54.269 2.261 0.930 0.839 1.000 0.625 CA 1.642 33 residues pruned to eliminate duplicates Z: 34 55.013 2.249 0.980 0.822 0.970 0.606 CA 1.678 34 residues pruned to eliminate duplicates Z: 32 56.698 2.313 1.026 0.830 0.968 0.548 CA 1.689 31 residues pruned to eliminate duplicates Z: 16 48.195 2.327 1.410 0.901 0.867 0.600 CA 1.828 17 residues pruned to eliminate duplicates Z: 19 51.217 2.319 1.296 0.898 0.944 0.722 CA 1.717 19 residues pruned to eliminate duplicates Z: 20 52.300 2.234 1.278 0.911 1.000 0.684 CA 1.671 20 residues pruned to eliminate duplicates Z: 34 56.860 2.248 1.038 0.811 0.970 0.636 CB 1.700 34 residues pruned to eliminate duplicates Z: 51 51.204 2.191 0.942 0.676 0.940 0.440 CB 1.540 51 residues pruned to eliminate duplicates Z: 32 58.845 2.297 1.033 0.833 1.000 0.516 CA 1.697 32 residues pruned to eliminate duplicates Z: 76 71.859 2.248 0.946 0.741 0.933 0.587 CB 1.638 76 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 75 B: 43 C: 31 CC for partial structure against native data = 46.01 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.607, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.763, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.769, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.774, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.776, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.778, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.778, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 795 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 46.119 2.337 1.081 0.852 0.944 0.667 CA 1.751 B: 19 46.700 2.361 1.066 0.882 0.944 0.778 CA 1.729 19 residues pruned to eliminate duplicates C: 18 47.981 2.401 1.095 0.896 0.941 0.765 CA 1.760 19 residues pruned to eliminate duplicates D: 19 46.752 2.337 1.204 0.891 0.889 0.778 CA 1.730 18 residues pruned to eliminate duplicates E: 20 53.023 2.345 1.289 0.905 0.947 0.737 CA 1.703 F: 19 60.251 2.394 1.351 0.934 1.000 0.889 CA 1.759 20 residues pruned to eliminate duplicates G: 20 49.866 2.245 1.207 0.914 1.000 0.842 CA 1.633 19 residues pruned to eliminate duplicates H: 20 47.948 2.307 1.275 0.913 0.947 0.737 CA 1.566 20 residues pruned to eliminate duplicates I: 20 43.740 2.257 1.082 0.856 0.947 0.526 CA 1.662 20 residues pruned to eliminate duplicates J: 19 41.417 2.328 0.892 0.892 0.944 0.778 CA 1.686 19 residues pruned to eliminate duplicates K: 20 43.304 2.333 0.940 0.877 1.000 0.842 CA 1.594 20 residues pruned to eliminate duplicates L: 19 57.623 2.365 1.359 0.888 1.000 0.611 CA 1.755 20 residues pruned to eliminate duplicates M: 20 45.243 2.309 1.029 0.958 0.947 0.737 CB 1.604 N: 19 42.915 2.312 0.854 0.889 1.000 0.833 CA 1.699 19 residues pruned to eliminate duplicates O: 19 33.974 2.244 0.704 0.859 0.944 0.833 CA 1.632 19 residues pruned to eliminate duplicates P: 21 37.177 2.268 0.566 0.941 1.000 0.850 CA 1.624 21 residues pruned to eliminate duplicates Q: 13 23.631 1.974 0.654 0.907 0.917 0.750 CB 1.620 R: 13 23.892 2.164 0.672 0.896 0.917 0.667 CA 1.490 S: 22 41.612 2.226 0.923 0.948 1.000 0.667 CB 1.465 T: 18 54.213 2.420 1.280 0.918 1.000 0.765 CA 1.681 18 residues pruned to eliminate duplicates U: 17 44.364 2.452 0.811 0.911 0.938 0.812 CA 1.888 17 residues pruned to eliminate duplicates V: 45 46.145 2.171 0.855 0.764 0.932 0.455 CB 1.466 35 residues pruned to eliminate duplicates W: 18 61.821 2.387 1.645 0.923 0.941 0.765 CB 1.772 18 residues pruned to eliminate duplicates X: 19 34.488 2.271 0.640 0.912 1.000 0.889 CA 1.545 19 residues pruned to eliminate duplicates Y: 13 18.428 2.017 0.746 0.812 0.750 0.667 CB 1.535 13 residues pruned to eliminate duplicates Z: 17 25.812 2.322 0.188 0.913 1.000 1.000 CA 1.655 17 residues pruned to eliminate duplicates Z: 20 46.016 2.309 0.973 0.964 1.000 0.737 CB 1.583 20 residues pruned to eliminate duplicates Z: 19 53.079 2.360 1.268 0.900 0.944 0.556 CA 1.768 19 residues pruned to eliminate duplicates Z: 19 40.506 2.266 0.904 0.910 1.000 0.944 CA 1.570 19 residues pruned to eliminate duplicates Z: 22 34.012 2.227 0.528 0.935 1.000 0.857 CA 1.520 22 residues pruned to eliminate duplicates Z: 7 19.522 2.187 0.769 0.860 1.000 0.833 CA 1.516 7 residues pruned to eliminate duplicates Z: 19 49.126 2.280 1.153 0.900 1.000 0.778 CA 1.685 19 residues pruned to eliminate duplicates Z: 13 23.966 2.158 0.577 0.909 1.000 0.917 CA 1.444 13 residues pruned to eliminate duplicates Z: 20 43.680 2.303 0.876 0.960 1.000 0.789 CB 1.589 20 residues pruned to eliminate duplicates Z: 14 21.807 1.975 0.733 0.935 1.000 0.923 CB 1.232 Z: 13 17.880 1.909 0.321 0.903 1.000 0.917 CA 1.458 13 residues pruned to eliminate duplicates Z: 22 46.666 2.276 1.024 0.959 1.000 0.714 CB 1.515 22 residues pruned to eliminate duplicates Z: 20 38.676 2.174 0.929 0.895 1.000 0.842 CA 1.516 20 residues pruned to eliminate duplicates Z: 21 40.382 2.249 0.675 0.945 1.000 0.950 CB 1.659 21 residues pruned to eliminate duplicates Z: 23 34.853 2.135 0.623 0.928 1.000 0.955 CB 1.501 22 residues pruned to eliminate duplicates Z: 19 42.275 2.305 0.944 0.895 1.000 0.889 CA 1.594 19 residues pruned to eliminate duplicates Z: 22 41.042 2.152 0.920 0.942 0.952 0.810 CB 1.578 22 residues pruned to eliminate duplicates Z: 21 36.615 2.269 0.708 0.953 0.950 0.750 CB 1.530 21 residues pruned to eliminate duplicates Z: 19 56.869 2.283 1.435 0.905 1.000 0.667 CA 1.715 19 residues pruned to eliminate duplicates Z: 22 47.479 2.286 1.048 0.957 1.000 0.857 CB 1.519 22 residues pruned to eliminate duplicates Z: 19 39.310 2.182 0.919 0.906 0.944 0.556 CA 1.667 19 residues pruned to eliminate duplicates Z: 15 35.219 2.288 1.041 0.902 0.857 0.643 CB 1.677 15 residues pruned to eliminate duplicates Z: 18 52.047 2.398 1.210 0.908 1.000 0.882 CA 1.691 18 residues pruned to eliminate duplicates Z: 21 42.978 2.277 0.809 0.939 1.000 0.550 CB 1.622 21 residues pruned to eliminate duplicates Z: 12 23.210 2.162 0.482 0.887 1.000 0.636 CA 1.575 12 residues pruned to eliminate duplicates Z: 19 49.266 2.310 1.291 0.908 0.944 0.444 CA 1.650 19 residues pruned to eliminate duplicates Z: 7 16.323 2.263 0.382 0.863 1.000 1.000 CA 1.563 7 residues pruned to eliminate duplicates Z: 13 24.049 2.165 0.631 0.914 1.000 0.750 CA 1.390 13 residues pruned to eliminate duplicates Z: 23 37.690 2.179 0.869 0.949 1.000 0.682 CB 1.362 23 residues pruned to eliminate duplicates Z: 76 69.267 2.209 1.031 0.743 0.960 0.667 CB 1.494 57 residues pruned to eliminate duplicates Z: 8 17.579 2.092 0.887 0.872 0.857 0.714 CA 1.431 8 residues pruned to eliminate duplicates Z: 20 27.952 2.260 0.227 0.942 1.000 1.000 CA 1.604 20 residues pruned to eliminate duplicates Z: 19 46.266 2.278 1.084 0.911 1.000 0.778 CA 1.628 19 residues pruned to eliminate duplicates Z: 23 45.718 2.215 1.116 0.919 1.000 0.773 CB 1.465 23 residues pruned to eliminate duplicates Z: 7 8.251 1.828 0.402 0.821 1.000 0.667 CA 0.995 7 residues pruned to eliminate duplicates Z: 13 26.301 2.169 0.678 0.910 1.000 0.667 CA 1.480 13 residues pruned to eliminate duplicates Z: 20 36.185 2.289 0.585 0.949 1.000 0.842 CB 1.579 20 residues pruned to eliminate duplicates Z: 24 38.541 2.099 0.890 0.899 1.000 0.783 CB 1.448 24 residues pruned to eliminate duplicates Z: 27 40.964 2.174 1.051 0.854 0.962 0.500 CB 1.384 27 residues pruned to eliminate duplicates Z: 10 14.122 1.888 0.769 0.890 0.889 0.778 CB 1.140 10 residues pruned to eliminate duplicates Z: 21 47.135 2.260 1.217 0.955 1.000 0.450 CB 1.446 21 residues pruned to eliminate duplicates Z: 13 19.915 2.128 0.444 0.905 1.000 0.750 CA 1.331 13 residues pruned to eliminate duplicates Z: 10 18.693 2.198 0.343 0.897 1.000 0.889 CA 1.511 10 residues pruned to eliminate duplicates Z: 21 33.225 2.192 0.561 0.946 1.000 0.950 CB 1.501 21 residues pruned to eliminate duplicates Z: 22 41.305 2.253 0.874 0.955 1.000 0.857 CB 1.467 22 residues pruned to eliminate duplicates Z: 19 36.509 2.238 0.856 0.878 1.000 0.778 CA 1.503 19 residues pruned to eliminate duplicates Z: 7 18.931 2.173 0.769 0.819 1.000 0.667 CA 1.523 7 residues pruned to eliminate duplicates Z: 13 18.670 2.037 0.440 0.936 1.000 0.833 CB 1.279 13 residues pruned to eliminate duplicates Z: 19 43.113 2.276 1.087 0.888 0.889 0.333 CA 1.735 19 residues pruned to eliminate duplicates Z: 12 23.368 1.970 0.587 0.894 1.000 0.909 CB 1.616 12 residues pruned to eliminate duplicates Z: 21 30.992 2.197 0.614 0.923 0.950 0.900 CB 1.445 21 residues pruned to eliminate duplicates Z: 22 42.996 2.283 0.978 0.936 0.952 0.571 CB 1.519 22 residues pruned to eliminate duplicates Z: 20 38.481 2.233 0.955 0.865 0.947 0.737 CA 1.564 20 residues pruned to eliminate duplicates Z: 60 47.951 2.131 0.769 0.667 0.932 0.441 CB 1.522 60 residues pruned to eliminate duplicates Z: 21 29.171 2.200 0.331 0.930 1.000 0.950 CA 1.558 21 residues pruned to eliminate duplicates Z: 22 34.433 2.202 0.778 0.932 1.000 0.667 CB 1.340 22 residues pruned to eliminate duplicates Z: 21 45.970 2.270 1.055 0.960 1.000 0.400 CB 1.509 21 residues pruned to eliminate duplicates Z: 21 42.237 2.280 1.061 0.948 1.000 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 21 39.118 2.283 0.640 0.944 1.000 0.900 CB 1.617 21 residues pruned to eliminate duplicates Z: 7 3.002 1.589 0.765 0.303 0.667 0.500 N 0.816 7 residues pruned to eliminate duplicates Z: 13 22.669 2.116 0.642 0.891 1.000 0.833 CA 1.354 13 residues pruned to eliminate duplicates Z: 19 35.961 2.075 1.046 0.924 0.944 0.722 CB 1.484 19 residues pruned to eliminate duplicates Z: 13 19.148 2.113 0.468 0.843 0.917 0.667 CA 1.448 13 residues pruned to eliminate duplicates Z: 21 29.226 2.213 0.482 0.947 1.000 0.650 CB 1.377 21 residues pruned to eliminate duplicates Z: 9 14.822 1.933 0.556 0.909 1.000 0.875 CB 1.236 9 residues pruned to eliminate duplicates Z: 7 13.034 1.989 0.367 0.770 1.000 0.500 CB 1.541 7 residues pruned to eliminate duplicates Z: 28 41.930 2.155 0.916 0.733 0.963 0.741 CA 1.646 28 residues pruned to eliminate duplicates Z: 13 24.507 2.177 0.584 0.899 1.000 0.833 CA 1.465 13 residues pruned to eliminate duplicates Z: 16 17.175 1.919 0.381 0.814 0.867 0.467 CB 1.469 16 residues pruned to eliminate duplicates Z: 13 19.392 1.924 0.776 0.834 0.917 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 18 51.058 2.379 1.241 0.921 1.000 0.824 CA 1.635 18 residues pruned to eliminate duplicates Z: 8 9.608 1.752 0.652 0.729 0.857 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 23 32.603 2.138 0.655 0.915 1.000 0.818 CB 1.389 23 residues pruned to eliminate duplicates Z: 21 45.001 2.294 1.200 0.959 1.000 0.750 CB 1.367 21 residues pruned to eliminate duplicates Z: 14 24.035 1.907 0.655 0.912 1.000 0.769 CA 1.496 14 residues pruned to eliminate duplicates Z: 7 15.061 2.016 0.834 0.836 1.000 1.000 CA 1.245 7 residues pruned to eliminate duplicates Z: 8 10.691 1.774 0.946 0.668 0.857 0.571 CA 1.169 8 residues pruned to eliminate duplicates Z: 29 37.023 2.232 0.759 0.805 0.929 0.679 CA 1.470 32 residues pruned to eliminate duplicates Z: 22 42.826 2.242 1.081 0.943 1.000 0.857 CB 1.388 22 residues pruned to eliminate duplicates Z: 32 49.502 2.236 0.953 0.778 1.000 0.710 CA 1.592 32 residues pruned to eliminate duplicates Z: 7 8.071 1.713 0.600 0.648 0.833 0.500 CA 1.257 7 residues pruned to eliminate duplicates Z: 7 14.113 2.067 0.746 0.775 1.000 0.667 CA 1.252 7 residues pruned to eliminate duplicates Z: 63 51.304 2.223 0.682 0.734 0.935 0.694 CB 1.508 63 residues pruned to eliminate duplicates Z: 13 20.227 1.903 0.456 0.905 1.000 0.750 CA 1.500 13 residues pruned to eliminate duplicates Z: 24 44.656 2.123 1.116 0.943 1.000 0.696 CB 1.436 24 residues pruned to eliminate duplicates Z: 24 41.607 2.098 1.096 0.923 1.000 0.609 CB 1.387 24 residues pruned to eliminate duplicates Z: 14 21.646 1.893 0.703 0.898 0.923 0.692 CA 1.443 14 residues pruned to eliminate duplicates Z: 22 34.515 2.180 0.680 0.942 1.000 0.571 CB 1.427 22 residues pruned to eliminate duplicates Z: 11 14.284 1.725 0.633 0.601 1.000 0.600 CA 1.457 11 residues pruned to eliminate duplicates Z: 22 47.370 2.249 1.077 0.955 1.000 0.810 CB 1.521 22 residues pruned to eliminate duplicates Z: 14 18.749 2.011 0.281 0.905 1.000 0.923 CA 1.437 14 residues pruned to eliminate duplicates Z: 8 14.498 2.073 0.403 0.898 1.000 0.857 CB 1.347 8 residues pruned to eliminate duplicates Z: 14 21.404 1.915 0.962 0.924 1.000 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 21 37.040 2.175 1.201 0.913 0.950 0.200 CB 1.290 21 residues pruned to eliminate duplicates Z: 61 63.642 2.245 0.869 0.772 0.983 0.700 CB 1.565 61 residues pruned to eliminate duplicates Z: 11 13.311 1.837 0.434 0.864 0.900 0.700 CA 1.302 11 residues pruned to eliminate duplicates Z: 13 23.955 2.048 0.837 0.943 1.000 0.833 CB 1.273 13 residues pruned to eliminate duplicates Z: 22 40.287 2.204 0.862 0.927 0.952 0.667 CB 1.576 22 residues pruned to eliminate duplicates Z: 14 15.252 1.917 0.246 0.920 1.000 0.923 CB 1.247 14 residues pruned to eliminate duplicates Z: 14 20.837 1.955 0.832 0.937 0.923 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 14 17.789 1.940 0.467 0.920 1.000 0.769 CB 1.221 14 residues pruned to eliminate duplicates Z: 14 15.784 1.909 0.246 0.941 1.000 0.923 CB 1.278 14 residues pruned to eliminate duplicates Z: 15 20.557 1.918 0.657 0.788 1.000 0.571 CB 1.343 15 residues pruned to eliminate duplicates Z: 12 23.672 2.162 0.633 0.900 0.909 0.364 CB 1.588 12 residues pruned to eliminate duplicates Z: 18 34.171 2.321 0.642 0.866 0.941 0.882 CA 1.692 18 residues pruned to eliminate duplicates Z: 11 10.499 1.880 0.390 0.848 0.700 0.600 CA 1.346 11 residues pruned to eliminate duplicates Z: 11 14.311 1.750 0.797 0.796 1.000 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 20 44.934 2.280 1.101 0.948 1.000 0.684 CB 1.486 20 residues pruned to eliminate duplicates Z: 63 64.333 2.262 0.911 0.774 0.935 0.742 CB 1.586 63 residues pruned to eliminate duplicates Z: 8 14.835 2.006 0.551 0.831 1.000 1.000 CA 1.354 8 residues pruned to eliminate duplicates Z: 34 46.925 2.248 0.968 0.753 1.000 0.727 CB 1.474 34 residues pruned to eliminate duplicates Z: 15 10.912 1.811 0.493 0.644 0.857 0.429 CB 1.101 14 residues pruned to eliminate duplicates Z: 19 35.821 2.203 0.955 0.874 0.944 0.889 CA 1.511 19 residues pruned to eliminate duplicates Z: 7 9.056 1.664 0.915 0.850 0.667 0.333 CB 1.289 7 residues pruned to eliminate duplicates Z: 20 30.323 2.192 0.577 0.899 1.000 0.737 CA 1.439 20 residues pruned to eliminate duplicates Z: 18 49.431 2.348 1.151 0.883 0.941 0.706 CA 1.825 18 residues pruned to eliminate duplicates Z: 20 47.507 2.307 1.023 0.951 1.000 0.737 CB 1.610 20 residues pruned to eliminate duplicates Z: 15 21.010 1.891 0.850 0.754 1.000 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 15 26.485 2.134 0.845 0.838 0.857 0.429 CA 1.566 15 residues pruned to eliminate duplicates Z: 11 13.087 1.773 0.483 0.896 1.000 0.900 CA 1.128 11 residues pruned to eliminate duplicates Z: 10 4.754 1.736 0.251 0.371 0.778 0.111 CB 1.076 8 residues pruned to eliminate duplicates Z: 12 16.189 2.118 0.272 0.868 0.909 0.818 CA 1.457 12 residues pruned to eliminate duplicates Z: 10 16.860 1.941 0.690 0.832 1.000 0.889 CB 1.286 10 residues pruned to eliminate duplicates Z: 14 20.010 1.950 0.610 0.931 1.000 0.769 CB 1.235 14 residues pruned to eliminate duplicates Z: 17 37.004 2.188 1.023 0.925 1.000 0.875 CB 1.466 17 residues pruned to eliminate duplicates Z: 21 30.357 2.237 0.370 0.938 1.000 0.950 CA 1.541 21 residues pruned to eliminate duplicates Z: 14 19.124 1.923 0.564 0.912 1.000 0.692 CB 1.249 14 residues pruned to eliminate duplicates Z: 19 41.437 2.225 1.144 0.904 0.833 0.278 CA 1.749 19 residues pruned to eliminate duplicates Z: 10 16.610 1.926 0.677 0.884 1.000 1.000 CA 1.238 10 residues pruned to eliminate duplicates Z: 17 24.007 2.239 0.530 0.769 0.875 0.875 CA 1.578 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 66 66.648 2.232 1.016 0.735 0.985 0.708 CB 1.511 66 residues pruned to eliminate duplicates Z: 78 60.589 2.148 1.010 0.712 0.948 0.545 CB 1.391 78 residues pruned to eliminate duplicates Z: 64 66.685 2.254 1.069 0.739 0.984 0.667 CB 1.478 64 residues pruned to eliminate duplicates Z: 64 72.007 2.248 1.067 0.782 1.000 0.571 CB 1.522 64 residues pruned to eliminate duplicates Z: 23 40.437 2.119 1.179 0.919 1.000 0.545 CB 1.316 23 residues pruned to eliminate duplicates Z: 76 61.634 2.167 0.922 0.740 0.947 0.493 CB 1.456 14 residues pruned to eliminate duplicates Z: 25 33.777 2.104 1.106 0.845 0.875 0.125 CB 1.322 25 residues pruned to eliminate duplicates Z: 64 67.384 2.248 1.055 0.748 0.984 0.571 CB 1.497 64 residues pruned to eliminate duplicates Z: 63 67.079 2.254 0.978 0.743 1.000 0.645 CB 1.538 63 residues pruned to eliminate duplicates Z: 64 73.104 2.255 1.076 0.770 1.000 0.651 CB 1.549 64 residues pruned to eliminate duplicates Z: 63 63.054 2.213 1.041 0.707 0.968 0.645 CB 1.518 63 residues pruned to eliminate duplicates Z: 65 61.929 2.212 0.959 0.737 0.969 0.625 CB 1.492 65 residues pruned to eliminate duplicates Z: 76 59.844 2.127 0.939 0.741 0.947 0.573 CB 1.426 76 residues pruned to eliminate duplicates Z: 76 66.516 2.151 0.957 0.749 1.000 0.547 CB 1.461 76 residues pruned to eliminate duplicates Z: 79 66.520 2.182 0.926 0.761 0.974 0.731 CB 1.459 77 residues pruned to eliminate duplicates Z: 15 17.006 1.920 0.698 0.857 1.000 0.786 CB 1.027 15 residues pruned to eliminate duplicates Z: 17 15.146 1.829 0.594 0.769 1.000 0.625 CB 1.024 17 residues pruned to eliminate duplicates Z: 24 21.763 1.877 0.779 0.676 1.000 0.565 CB 1.156 24 residues pruned to eliminate duplicates Z: 77 67.324 2.194 1.034 0.757 0.947 0.658 CB 1.453 77 residues pruned to eliminate duplicates Z: 17 16.669 1.824 0.925 0.696 1.000 0.562 CB 0.992 17 residues pruned to eliminate duplicates Z: 19 15.636 1.834 0.756 0.663 0.944 0.556 CB 1.042 19 residues pruned to eliminate duplicates Z: 14 22.244 1.964 0.729 0.926 1.000 0.769 CB 1.273 14 residues pruned to eliminate duplicates Z: 17 17.074 1.851 0.794 0.769 1.000 0.562 CB 1.013 17 residues pruned to eliminate duplicates Z: 19 13.212 1.753 0.895 0.628 0.889 0.833 CB 0.935 19 residues pruned to eliminate duplicates Z: 13 22.384 1.967 0.924 0.932 1.000 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 16 14.158 1.837 0.830 0.712 0.933 0.733 CB 0.962 16 residues pruned to eliminate duplicates Z: 47 46.989 2.098 0.919 0.676 0.978 0.696 CB 1.496 47 residues pruned to eliminate duplicates Z: 74 64.277 2.191 0.893 0.734 0.959 0.767 CB 1.533 74 residues pruned to eliminate duplicates Z: 77 59.232 2.165 0.881 0.729 0.961 0.750 CB 1.413 77 residues pruned to eliminate duplicates Z: 30 46.747 2.258 0.856 0.795 0.966 0.828 CA 1.657 30 residues pruned to eliminate duplicates Z: 64 66.536 2.236 1.076 0.759 0.952 0.683 CB 1.506 64 residues pruned to eliminate duplicates Z: 33 41.366 2.196 0.936 0.718 0.906 0.656 CA 1.559 33 residues pruned to eliminate duplicates Z: 77 63.337 2.163 0.960 0.721 0.961 0.697 CB 1.461 77 residues pruned to eliminate duplicates Z: 64 60.259 2.205 0.874 0.745 0.952 0.746 CB 1.550 64 residues pruned to eliminate duplicates Z: 31 55.201 2.279 1.079 0.788 1.000 0.800 CA 1.651 31 residues pruned to eliminate duplicates Z: 63 68.004 2.253 0.943 0.768 0.984 0.726 CB 1.581 63 residues pruned to eliminate duplicates Z: 31 50.078 2.238 1.020 0.772 0.967 0.833 CA 1.645 31 residues pruned to eliminate duplicates Z: 63 65.325 2.256 0.897 0.764 0.984 0.694 CB 1.559 63 residues pruned to eliminate duplicates Z: 31 49.577 2.269 0.944 0.766 0.967 0.767 CA 1.677 31 residues pruned to eliminate duplicates Z: 65 62.532 2.237 0.912 0.752 0.953 0.781 CB 1.530 65 residues pruned to eliminate duplicates Z: 30 48.734 2.278 0.841 0.806 1.000 0.793 CA 1.652 30 residues pruned to eliminate duplicates Z: 31 49.517 2.246 0.934 0.780 0.967 0.833 CA 1.681 31 residues pruned to eliminate duplicates Z: 32 45.594 2.213 0.964 0.752 0.935 0.742 CA 1.608 32 residues pruned to eliminate duplicates Z: 31 55.436 2.267 1.041 0.802 1.000 0.767 CA 1.680 31 residues pruned to eliminate duplicates Z: 31 47.964 2.247 0.893 0.782 0.967 0.800 CA 1.661 31 residues pruned to eliminate duplicates Z: 32 47.859 2.211 0.922 0.749 0.968 0.774 CA 1.673 32 residues pruned to eliminate duplicates Z: 64 63.853 2.222 0.872 0.754 0.984 0.778 CB 1.567 64 residues pruned to eliminate duplicates Z: 29 48.378 2.291 0.909 0.796 0.964 0.714 CA 1.673 29 residues pruned to eliminate duplicates Z: 32 47.506 2.254 0.908 0.749 0.968 0.806 CA 1.641 32 residues pruned to eliminate duplicates Z: 64 64.904 2.247 0.974 0.742 0.952 0.778 CB 1.558 64 residues pruned to eliminate duplicates Z: 31 49.581 2.259 0.990 0.795 0.933 0.833 CB 1.666 31 residues pruned to eliminate duplicates Z: 31 46.452 2.243 0.887 0.784 0.967 0.700 CA 1.615 31 residues pruned to eliminate duplicates Z: 30 52.975 2.273 1.006 0.791 1.000 0.759 CA 1.670 30 residues pruned to eliminate duplicates Z: 63 68.053 2.252 0.946 0.758 1.000 0.645 CB 1.567 63 residues pruned to eliminate duplicates Z: 63 66.487 2.262 0.917 0.766 0.984 0.710 CB 1.564 63 residues pruned to eliminate duplicates Z: 64 62.794 2.247 0.968 0.754 0.921 0.714 CB 1.550 64 residues pruned to eliminate duplicates Z: 66 63.569 2.227 0.941 0.730 0.969 0.662 CB 1.530 66 residues pruned to eliminate duplicates Z: 66 63.687 2.220 0.974 0.730 0.969 0.662 CB 1.512 66 residues pruned to eliminate duplicates Z: 62 67.661 2.276 0.900 0.753 1.000 0.639 CB 1.599 62 residues pruned to eliminate duplicates Z: 64 69.354 2.263 1.002 0.756 0.968 0.762 CB 1.586 64 residues pruned to eliminate duplicates Z: 64 68.129 2.256 1.037 0.765 0.968 0.603 CB 1.524 64 residues pruned to eliminate duplicates Z: 64 69.896 2.265 1.040 0.772 0.968 0.730 CB 1.548 64 residues pruned to eliminate duplicates Z: 39 41.568 2.181 0.936 0.645 0.947 0.605 CB 1.472 39 residues pruned to eliminate duplicates Z: 66 61.616 2.223 0.969 0.717 0.923 0.662 CB 1.554 66 residues pruned to eliminate duplicates Z: 66 61.327 2.195 0.893 0.735 0.969 0.692 CB 1.529 66 residues pruned to eliminate duplicates Z: 63 66.205 2.268 1.004 0.747 0.984 0.661 CB 1.508 63 residues pruned to eliminate duplicates Z: 63 71.988 2.282 1.042 0.772 0.984 0.661 CB 1.568 63 residues pruned to eliminate duplicates Z: 63 68.898 2.271 1.014 0.766 0.984 0.694 CB 1.536 63 residues pruned to eliminate duplicates Z: 64 64.083 2.246 1.007 0.732 0.968 0.683 CB 1.502 64 residues pruned to eliminate duplicates Z: 64 58.754 2.214 0.894 0.735 0.968 0.667 CB 1.476 64 residues pruned to eliminate duplicates Z: 64 71.382 2.259 1.036 0.772 1.000 0.619 CB 1.538 64 residues pruned to eliminate duplicates Z: 76 68.956 2.196 1.083 0.732 0.973 0.667 CB 1.451 76 residues pruned to eliminate duplicates Z: 65 62.030 2.230 0.990 0.728 0.969 0.625 CB 1.469 65 residues pruned to eliminate duplicates Z: 30 43.885 2.295 0.782 0.827 0.966 0.759 CB 1.556 31 residues pruned to eliminate duplicates Z: 21 32.710 2.193 0.437 0.949 1.000 0.700 CB 1.603 21 residues pruned to eliminate duplicates Z: 51 43.939 2.113 0.785 0.696 0.940 0.700 CB 1.466 95 residues pruned to eliminate duplicates Z: 46 43.121 2.159 0.610 0.749 0.956 0.644 CB 1.548 Z: 20 40.324 2.311 0.758 0.961 1.000 0.842 CB 1.558 23 residues pruned to eliminate duplicates Z: 21 46.473 2.252 1.055 0.949 1.000 0.600 CB 1.550 21 residues pruned to eliminate duplicates Z: 21 43.983 2.256 0.861 0.941 1.000 0.550 CB 1.625 21 residues pruned to eliminate duplicates Z: 22 40.120 2.258 0.699 0.951 1.000 0.762 CB 1.572 22 residues pruned to eliminate duplicates Z: 30 44.377 2.244 0.932 0.803 0.966 0.414 CB 1.511 30 residues pruned to eliminate duplicates Z: 44 49.133 2.209 0.784 0.787 0.953 0.674 CB 1.549 43 residues pruned to eliminate duplicates Z: 17 35.766 2.076 1.113 0.910 1.000 0.625 CB 1.446 17 residues pruned to eliminate duplicates Z: 44 50.096 2.204 0.952 0.766 0.953 0.628 CB 1.471 45 residues pruned to eliminate duplicates Z: 20 35.910 2.250 1.108 0.936 0.895 0.368 CB 1.352 20 residues pruned to eliminate duplicates Z: 44 53.669 2.197 1.019 0.771 0.953 0.488 CB 1.523 43 residues pruned to eliminate duplicates Z: 16 31.677 2.222 1.173 0.929 0.867 0.067 CB 1.368 16 residues pruned to eliminate duplicates Z: 44 50.023 2.185 0.964 0.785 0.953 0.535 CB 1.451 44 residues pruned to eliminate duplicates Z: 44 50.191 2.202 0.916 0.782 0.930 0.488 CB 1.522 44 residues pruned to eliminate duplicates Z: 46 42.282 2.123 0.795 0.749 0.911 0.533 CB 1.453 46 residues pruned to eliminate duplicates Z: 43 51.236 2.195 0.927 0.748 0.952 0.476 CB 1.573 43 residues pruned to eliminate duplicates Z: 46 49.944 2.139 0.975 0.724 0.978 0.467 CB 1.473 46 residues pruned to eliminate duplicates Z: 43 50.498 2.218 1.037 0.767 0.905 0.500 CB 1.504 43 residues pruned to eliminate duplicates Z: 33 42.041 2.214 1.017 0.749 0.938 0.500 CB 1.420 34 residues pruned to eliminate duplicates Z: 10 15.675 1.875 0.827 0.658 0.889 0.667 CB 1.482 10 residues pruned to eliminate duplicates Z: 31 46.675 2.266 1.097 0.817 0.933 0.533 CB 1.458 31 residues pruned to eliminate duplicates Z: 44 46.736 2.185 0.972 0.773 0.884 0.465 CB 1.470 44 residues pruned to eliminate duplicates Z: 106 80.254 2.224 1.008 0.733 0.952 0.457 CB 1.493 106 residues pruned to eliminate duplicates Z: 43 45.859 2.191 0.879 0.749 0.929 0.476 CB 1.481 43 residues pruned to eliminate duplicates Z: 118 78.096 2.183 0.990 0.724 0.932 0.462 CB 1.457 161 residues pruned to eliminate duplicates Z: 15 17.475 2.058 0.445 0.684 0.857 0.643 CB 1.547 Z: 13 26.436 2.122 0.737 0.743 1.000 0.667 CB 1.666 15 residues pruned to eliminate duplicates Z: 14 22.361 2.006 0.563 0.784 1.000 0.846 CB 1.540 14 residues pruned to eliminate duplicates Z: 43 49.035 2.199 0.852 0.781 0.952 0.476 CB 1.523 14 residues pruned to eliminate duplicates Z: 14 24.091 1.814 0.802 0.909 1.000 0.846 CA 1.451 12 residues pruned to eliminate duplicates Z: 12 28.351 2.044 0.828 0.919 1.000 0.727 CB 1.612 12 residues pruned to eliminate duplicates Z: 16 24.322 1.962 0.781 0.659 1.000 0.533 CB 1.551 16 residues pruned to eliminate duplicates Z: 15 29.667 2.035 0.990 0.712 1.000 0.714 CB 1.616 16 residues pruned to eliminate duplicates Z: 15 23.002 1.949 0.876 0.739 1.000 0.714 CB 1.357 15 residues pruned to eliminate duplicates Z: 15 24.195 2.026 0.930 0.624 0.929 0.500 CB 1.584 15 residues pruned to eliminate duplicates Z: 16 23.763 1.927 0.778 0.673 1.000 0.533 CB 1.527 16 residues pruned to eliminate duplicates Z: 17 19.914 1.933 0.762 0.629 0.875 0.500 N 1.479 17 residues pruned to eliminate duplicates Z: 19 22.678 1.866 0.776 0.646 1.000 0.556 CB 1.408 19 residues pruned to eliminate duplicates Z: 31 49.314 2.328 0.710 0.886 0.967 0.833 CA 1.689 29 residues pruned to eliminate duplicates Z: 13 21.871 2.150 0.530 0.902 0.917 0.833 CA 1.494 14 residues pruned to eliminate duplicates Z: 13 24.581 2.172 0.690 0.910 1.000 0.667 CA 1.371 13 residues pruned to eliminate duplicates Z: 32 55.774 2.321 0.892 0.866 1.000 0.774 CA 1.670 31 residues pruned to eliminate duplicates Z: 13 23.921 2.176 0.571 0.918 1.000 0.917 CA 1.424 13 residues pruned to eliminate duplicates Z: 32 46.253 2.309 0.807 0.831 0.935 0.806 CA 1.599 32 residues pruned to eliminate duplicates Z: 33 52.879 2.290 0.815 0.822 1.000 0.719 CA 1.700 33 residues pruned to eliminate duplicates Z: 31 57.365 2.358 0.973 0.847 0.967 0.667 CA 1.728 32 residues pruned to eliminate duplicates Z: 13 28.531 2.183 0.881 0.900 1.000 0.667 CA 1.433 13 residues pruned to eliminate duplicates Z: 13 23.238 2.177 0.844 0.879 0.833 0.417 CA 1.454 13 residues pruned to eliminate duplicates Z: 32 54.002 2.309 0.894 0.869 0.968 0.742 CA 1.674 32 residues pruned to eliminate duplicates Z: 29 52.075 2.367 0.815 0.866 1.000 0.643 CA 1.677 29 residues pruned to eliminate duplicates Z: 32 53.955 2.312 0.807 0.869 1.000 0.645 CA 1.695 32 residues pruned to eliminate duplicates Z: 31 55.867 2.342 0.906 0.857 1.000 0.667 CA 1.684 31 residues pruned to eliminate duplicates Z: 19 44.267 2.351 1.053 0.871 0.944 0.722 CA 1.670 19 residues pruned to eliminate duplicates Z: 31 58.244 2.347 0.960 0.870 0.967 0.700 CA 1.745 31 residues pruned to eliminate duplicates Z: 19 50.651 2.346 1.123 0.902 1.000 0.722 CA 1.710 19 residues pruned to eliminate duplicates Z: 20 45.822 2.246 1.160 0.864 0.947 0.632 CA 1.677 20 residues pruned to eliminate duplicates Z: 77 74.039 2.244 0.955 0.737 0.961 0.658 CB 1.629 108 residues pruned to eliminate duplicates Z: 32 56.097 2.288 1.032 0.824 0.968 0.613 CA 1.690 Z: 19 44.146 2.335 1.080 0.896 0.944 0.667 CA 1.625 19 residues pruned to eliminate duplicates Z: 75 78.043 2.269 0.950 0.743 0.986 0.676 CB 1.672 109 residues pruned to eliminate duplicates Z: 19 54.202 2.360 1.335 0.894 0.944 0.611 CA 1.761 Z: 19 50.597 2.351 1.214 0.915 0.944 0.778 CA 1.715 19 residues pruned to eliminate duplicates Z: 33 57.519 2.284 1.039 0.839 0.969 0.594 CB 1.683 19 residues pruned to eliminate duplicates Z: 19 52.840 2.339 1.315 0.901 0.944 0.722 CA 1.738 19 residues pruned to eliminate duplicates Z: 19 53.789 2.304 1.373 0.900 0.944 0.444 CA 1.754 19 residues pruned to eliminate duplicates Z: 32 59.415 2.296 1.105 0.839 0.968 0.613 CA 1.704 34 residues pruned to eliminate duplicates Z: 19 50.009 2.330 1.201 0.910 0.944 0.556 CA 1.725 19 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 43 B: 74 C: 31 CC for partial structure against native data = 44.02 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.517, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.760, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.767, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.772, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.774, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.775, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 791 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 47.731 2.419 1.019 0.915 0.941 0.824 CA 1.780 B: 19 41.998 2.315 0.926 0.896 0.944 0.556 CA 1.684 19 residues pruned to eliminate duplicates C: 19 40.463 2.357 0.923 0.874 0.889 0.778 CA 1.722 19 residues pruned to eliminate duplicates D: 19 52.041 2.361 1.246 0.884 0.944 0.611 CA 1.770 18 residues pruned to eliminate duplicates E: 19 48.589 2.288 1.221 0.907 1.000 0.611 CA 1.602 F: 18 48.888 2.361 1.293 0.894 0.941 0.706 CA 1.669 18 residues pruned to eliminate duplicates G: 19 42.501 2.332 0.973 0.883 0.944 0.778 CA 1.667 19 residues pruned to eliminate duplicates H: 21 37.306 2.242 0.707 0.929 1.000 0.850 CB 1.525 I: 19 53.357 2.378 1.188 0.936 1.000 0.556 CA 1.683 18 residues pruned to eliminate duplicates J: 21 30.293 2.202 0.391 0.934 1.000 0.800 CB 1.542 K: 19 36.040 2.190 0.861 0.885 1.000 0.722 CA 1.505 19 residues pruned to eliminate duplicates L: 19 52.603 2.336 1.381 0.876 1.000 0.722 CA 1.620 20 residues pruned to eliminate duplicates M: 20 39.124 2.286 0.806 0.932 1.000 0.579 CB 1.519 21 residues pruned to eliminate duplicates N: 14 20.605 1.897 0.695 0.796 0.923 0.692 CB 1.485 O: 19 53.193 2.342 1.310 0.901 1.000 0.722 CA 1.655 19 residues pruned to eliminate duplicates P: 18 38.776 2.329 0.829 0.904 1.000 0.941 CA 1.573 18 residues pruned to eliminate duplicates Q: 24 42.358 2.098 1.111 0.951 1.000 0.522 CB 1.374 21 residues pruned to eliminate duplicates R: 19 51.441 2.348 1.250 0.910 0.944 0.611 CA 1.724 19 residues pruned to eliminate duplicates S: 22 40.293 2.200 0.897 0.928 1.000 0.571 CB 1.476 21 residues pruned to eliminate duplicates T: 14 18.567 1.935 0.560 0.790 1.000 0.923 CB 1.322 14 residues pruned to eliminate duplicates U: 20 38.432 2.284 0.876 0.869 0.947 0.842 CA 1.587 20 residues pruned to eliminate duplicates V: 22 50.404 2.262 1.241 0.949 1.000 0.857 CB 1.497 24 residues pruned to eliminate duplicates W: 20 38.834 2.227 0.835 0.927 1.000 0.947 CA 1.527 20 residues pruned to eliminate duplicates X: 19 58.566 2.351 1.489 0.879 1.000 0.667 CA 1.711 19 residues pruned to eliminate duplicates Y: 13 26.046 2.175 0.815 0.902 0.917 0.583 CA 1.481 Z: 17 33.000 2.145 1.005 0.819 1.000 0.750 CA 1.454 17 residues pruned to eliminate duplicates Z: 20 35.715 2.272 0.797 0.839 0.947 0.789 CA 1.583 20 residues pruned to eliminate duplicates Z: 13 24.578 2.129 0.709 0.905 0.917 0.500 CA 1.514 13 residues pruned to eliminate duplicates Z: 19 49.982 2.333 1.278 0.878 1.000 0.778 CA 1.609 19 residues pruned to eliminate duplicates Z: 22 39.319 2.241 0.793 0.946 1.000 1.000 CB 1.477 22 residues pruned to eliminate duplicates Z: 22 23.786 2.081 0.520 0.656 0.905 0.762 CB 1.569 14 residues pruned to eliminate duplicates Z: 22 43.573 2.277 0.942 0.956 1.000 0.905 CB 1.477 22 residues pruned to eliminate duplicates Z: 14 13.704 1.880 0.043 0.882 1.000 0.923 CA 1.402 14 residues pruned to eliminate duplicates Z: 19 44.587 2.297 0.939 0.952 1.000 0.667 CB 1.626 19 residues pruned to eliminate duplicates Z: 21 44.002 2.280 0.886 0.954 1.000 0.750 CB 1.573 20 residues pruned to eliminate duplicates Z: 22 41.413 2.249 1.009 0.916 0.952 0.619 CB 1.484 22 residues pruned to eliminate duplicates Z: 20 38.150 2.283 0.683 0.955 1.000 0.684 CB 1.565 20 residues pruned to eliminate duplicates Z: 20 35.073 2.283 0.547 0.951 0.947 0.947 CB 1.658 20 residues pruned to eliminate duplicates Z: 19 48.322 2.373 1.138 0.906 1.000 0.778 CA 1.596 19 residues pruned to eliminate duplicates Z: 21 44.933 2.297 1.083 0.958 1.000 0.700 CB 1.440 21 residues pruned to eliminate duplicates Z: 19 47.379 2.323 1.157 0.901 0.944 0.500 CA 1.684 19 residues pruned to eliminate duplicates Z: 7 10.246 2.009 0.269 0.855 0.833 0.667 CB 1.453 7 residues pruned to eliminate duplicates Z: 18 37.704 2.361 0.757 0.923 0.941 0.882 CA 1.645 18 residues pruned to eliminate duplicates Z: 18 49.286 2.396 1.052 0.922 0.941 0.647 CB 1.816 18 residues pruned to eliminate duplicates Z: 7 21.849 2.189 0.915 0.821 1.000 1.000 CA 1.610 9 residues pruned to eliminate duplicates Z: 23 44.951 2.173 1.109 0.943 1.000 0.500 CB 1.449 23 residues pruned to eliminate duplicates Z: 20 41.418 2.295 1.083 0.871 1.000 0.737 CA 1.450 20 residues pruned to eliminate duplicates Z: 22 39.503 2.259 0.734 0.936 1.000 0.762 CB 1.533 22 residues pruned to eliminate duplicates Z: 21 41.976 2.252 0.923 0.952 1.000 0.700 CB 1.493 21 residues pruned to eliminate duplicates Z: 21 28.871 2.198 0.372 0.930 1.000 0.950 CA 1.497 21 residues pruned to eliminate duplicates Z: 13 24.725 2.117 0.723 0.913 1.000 0.417 CA 1.385 13 residues pruned to eliminate duplicates Z: 6 15.012 2.209 0.454 0.817 1.000 1.000 CA 1.588 6 residues pruned to eliminate duplicates Z: 14 21.709 1.876 0.733 0.940 1.000 0.923 CB 1.286 Z: 67 64.693 2.230 1.040 0.719 0.955 0.712 CB 1.504 41 residues pruned to eliminate duplicates Z: 22 42.647 2.225 1.070 0.929 1.000 0.810 CB 1.414 22 residues pruned to eliminate duplicates Z: 6 13.167 2.183 0.517 0.856 1.000 0.800 CA 1.311 6 residues pruned to eliminate duplicates Z: 20 46.182 2.279 1.024 0.894 1.000 0.684 CA 1.648 20 residues pruned to eliminate duplicates Z: 12 12.367 1.798 0.482 0.820 0.818 0.636 CA 1.295 12 residues pruned to eliminate duplicates Z: 14 24.555 2.061 0.773 0.739 0.923 0.462 CB 1.628 13 residues pruned to eliminate duplicates Z: 19 39.279 2.254 1.017 0.889 1.000 0.833 CA 1.466 19 residues pruned to eliminate duplicates Z: 12 20.858 2.175 0.494 0.883 0.909 0.636 CA 1.539 12 residues pruned to eliminate duplicates Z: 14 20.866 1.914 0.742 0.931 1.000 1.000 CB 1.214 14 residues pruned to eliminate duplicates Z: 21 51.034 2.307 1.187 0.950 1.000 0.600 CB 1.560 21 residues pruned to eliminate duplicates Z: 22 39.118 2.216 0.983 0.947 0.952 0.667 CB 1.410 22 residues pruned to eliminate duplicates Z: 7 14.328 1.953 0.560 0.810 1.000 0.667 CA 1.466 7 residues pruned to eliminate duplicates Z: 7 12.584 2.025 0.471 0.800 1.000 0.833 CA 1.327 7 residues pruned to eliminate duplicates Z: 21 37.903 2.281 0.608 0.948 1.000 1.000 CB 1.596 21 residues pruned to eliminate duplicates Z: 22 42.810 2.222 0.962 0.955 1.000 0.952 CB 1.472 22 residues pruned to eliminate duplicates Z: 23 44.267 2.188 1.109 0.945 1.000 0.773 CB 1.415 23 residues pruned to eliminate duplicates Z: 23 38.558 2.167 0.775 0.952 1.000 0.909 CB 1.473 23 residues pruned to eliminate duplicates Z: 22 40.483 2.245 0.886 0.936 0.952 0.762 CB 1.525 22 residues pruned to eliminate duplicates Z: 9 14.901 1.904 0.472 0.833 1.000 0.750 CB 1.410 9 residues pruned to eliminate duplicates Z: 21 10.503 1.842 0.517 0.488 0.650 0.250 CA 1.310 21 residues pruned to eliminate duplicates Z: 19 34.853 2.200 0.733 0.904 1.000 0.944 CA 1.535 19 residues pruned to eliminate duplicates Z: 21 47.039 2.246 1.139 0.954 1.000 0.600 CB 1.505 21 residues pruned to eliminate duplicates Z: 22 35.969 2.208 0.841 0.880 1.000 0.762 CA 1.399 22 residues pruned to eliminate duplicates Z: 20 37.887 2.288 0.593 0.936 1.000 0.895 CB 1.660 20 residues pruned to eliminate duplicates Z: 14 15.674 1.887 0.372 0.931 0.923 0.846 CB 1.271 14 residues pruned to eliminate duplicates Z: 12 22.723 2.163 0.560 0.897 1.000 0.818 CA 1.454 12 residues pruned to eliminate duplicates Z: 21 37.865 2.239 0.647 0.945 1.000 0.850 CB 1.589 21 residues pruned to eliminate duplicates Z: 27 42.135 2.144 1.082 0.872 1.000 0.231 CB 1.349 23 residues pruned to eliminate duplicates Z: 19 53.378 2.299 1.428 0.899 0.944 0.611 CA 1.705 19 residues pruned to eliminate duplicates Z: 7 13.898 2.075 0.748 0.794 1.000 0.667 CA 1.209 11 residues pruned to eliminate duplicates Z: 22 38.297 2.259 0.878 0.944 1.000 0.857 CB 1.364 22 residues pruned to eliminate duplicates Z: 19 36.463 2.287 0.806 0.859 0.944 0.556 CA 1.621 19 residues pruned to eliminate duplicates Z: 15 19.004 1.956 0.567 0.788 0.929 0.786 CA 1.386 15 residues pruned to eliminate duplicates Z: 10 14.033 1.976 0.560 0.843 0.889 0.667 CA 1.271 10 residues pruned to eliminate duplicates Z: 21 25.638 2.188 0.265 0.955 1.000 0.900 CA 1.423 21 residues pruned to eliminate duplicates Z: 6 13.200 2.249 0.722 0.815 0.800 0.800 CA 1.449 6 residues pruned to eliminate duplicates Z: 13 16.965 2.164 0.505 0.865 0.750 0.667 CA 1.469 13 residues pruned to eliminate duplicates Z: 30 53.632 2.275 1.085 0.785 0.966 0.724 CB 1.693 30 residues pruned to eliminate duplicates Z: 20 39.298 2.281 0.783 0.929 1.000 0.579 CB 1.551 20 residues pruned to eliminate duplicates Z: 9 10.291 1.704 0.385 0.784 1.000 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 13 20.330 2.135 0.474 0.869 0.917 0.667 CA 1.486 13 residues pruned to eliminate duplicates Z: 13 21.630 2.130 0.535 0.920 1.000 0.833 CA 1.344 13 residues pruned to eliminate duplicates Z: 61 52.170 2.188 0.883 0.700 0.950 0.600 CB 1.433 61 residues pruned to eliminate duplicates Z: 21 30.338 2.221 0.360 0.938 1.000 0.850 CB 1.562 21 residues pruned to eliminate duplicates Z: 6 4.285 1.597 0.494 0.381 0.800 0.600 N 1.140 6 residues pruned to eliminate duplicates Z: 13 17.174 2.039 0.475 0.875 1.000 0.750 CA 1.199 13 residues pruned to eliminate duplicates Z: 22 38.039 2.249 0.797 0.943 1.000 0.952 CB 1.423 22 residues pruned to eliminate duplicates Z: 8 12.905 1.746 1.069 0.798 0.857 0.429 CB 1.214 8 residues pruned to eliminate duplicates Z: 23 40.175 2.213 0.877 0.926 1.000 0.909 CB 1.447 23 residues pruned to eliminate duplicates Z: 22 41.285 2.220 1.103 0.936 0.952 0.667 CB 1.411 22 residues pruned to eliminate duplicates Z: 21 40.085 2.237 0.840 0.912 1.000 0.700 CB 1.543 21 residues pruned to eliminate duplicates Z: 13 16.394 1.987 0.352 0.906 1.000 0.750 CB 1.253 13 residues pruned to eliminate duplicates Z: 12 22.836 2.168 0.563 0.900 1.000 0.818 CA 1.452 12 residues pruned to eliminate duplicates Z: 11 24.316 2.114 0.898 0.905 0.900 0.800 CB 1.515 11 residues pruned to eliminate duplicates Z: 24 36.633 2.118 1.063 0.853 0.913 0.304 CB 1.415 24 residues pruned to eliminate duplicates Z: 8 15.486 2.126 0.340 0.884 1.000 0.571 CA 1.484 8 residues pruned to eliminate duplicates Z: 14 21.920 1.889 0.680 0.879 1.000 0.846 CA 1.390 14 residues pruned to eliminate duplicates Z: 18 32.161 2.243 0.569 0.949 1.000 1.000 CA 1.530 18 residues pruned to eliminate duplicates Z: 32 55.228 2.272 1.111 0.778 0.968 0.645 CA 1.672 31 residues pruned to eliminate duplicates Z: 19 49.977 2.328 1.257 0.893 0.944 0.778 CA 1.704 19 residues pruned to eliminate duplicates Z: 31 48.547 2.292 0.839 0.845 0.933 0.567 CA 1.675 32 residues pruned to eliminate duplicates Z: 13 23.262 1.955 0.644 0.876 1.000 0.833 CB 1.519 13 residues pruned to eliminate duplicates 6 1.866 1.606 0.642 0.290 0.600 0.600 CB 0.668 ? Z: 36 42.607 2.200 0.994 0.742 0.943 0.771 CB 1.402 36 residues pruned to eliminate duplicates Z: 19 35.109 2.281 0.535 0.917 1.000 0.833 CB 1.668 19 residues pruned to eliminate duplicates Z: 9 13.299 1.855 0.865 0.765 0.875 0.375 CB 1.228 9 residues pruned to eliminate duplicates Z: 13 27.130 1.947 0.934 0.860 1.000 0.750 CA 1.530 13 residues pruned to eliminate duplicates Z: 23 47.624 2.183 1.146 0.941 1.000 0.591 CB 1.504 23 residues pruned to eliminate duplicates Z: 78 53.194 2.130 0.741 0.731 0.935 0.727 CB 1.420 78 residues pruned to eliminate duplicates Z: 14 19.320 1.881 0.545 0.937 1.000 0.769 CB 1.282 14 residues pruned to eliminate duplicates Z: 60 63.480 2.226 0.983 0.762 0.949 0.661 CB 1.563 60 residues pruned to eliminate duplicates Z: 13 16.387 1.694 0.720 0.646 1.000 0.583 CA 1.416 12 residues pruned to eliminate duplicates Z: 21 32.603 2.223 0.574 0.903 1.000 0.950 CA 1.484 21 residues pruned to eliminate duplicates Z: 14 16.725 1.883 0.845 0.914 1.000 0.769 CB 0.945 14 residues pruned to eliminate duplicates Z: 11 7.307 1.785 0.551 0.442 0.800 0.300 CA 1.107 11 residues pruned to eliminate duplicates Z: 15 19.369 2.045 0.508 0.809 0.857 0.643 CB 1.496 15 residues pruned to eliminate duplicates Z: 13 17.223 1.993 0.438 0.905 1.000 0.917 CB 1.235 13 residues pruned to eliminate duplicates Z: 23 47.381 2.180 1.213 0.952 1.000 0.591 CB 1.442 23 residues pruned to eliminate duplicates Z: 8 16.597 1.976 0.830 0.865 1.000 0.429 CB 1.271 8 residues pruned to eliminate duplicates Z: 22 51.764 2.208 1.171 0.941 1.000 0.857 CB 1.635 22 residues pruned to eliminate duplicates Z: 16 21.732 1.888 0.813 0.790 1.000 0.600 CB 1.272 16 residues pruned to eliminate duplicates Z: 14 18.458 1.908 0.458 0.917 1.000 0.769 CB 1.299 14 residues pruned to eliminate duplicates Z: 20 49.925 2.219 1.377 0.901 0.895 0.368 CA 1.733 20 residues pruned to eliminate duplicates Z: 7 2.562 1.322 0.953 0.296 0.500 0.333 N 1.018 Z: 24 27.653 2.104 0.565 0.709 0.913 0.478 CB 1.587 21 residues pruned to eliminate duplicates Z: 13 21.942 1.972 0.729 0.929 1.000 0.917 CB 1.299 14 residues pruned to eliminate duplicates Z: 14 12.323 1.825 0.006 0.939 1.000 0.923 CB 1.293 14 residues pruned to eliminate duplicates Z: 14 18.743 1.828 0.694 0.822 0.923 0.692 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 16.969 1.901 0.353 0.943 1.000 1.000 CB 1.268 14 residues pruned to eliminate duplicates Z: 21 19.103 1.921 0.511 0.635 0.950 0.600 CA 1.365 21 residues pruned to eliminate duplicates Z: 23 43.449 2.175 1.009 0.907 0.955 0.636 CB 1.579 27 residues pruned to eliminate duplicates Z: 14 14.876 1.881 0.539 0.727 0.846 0.385 CB 1.373 16 residues pruned to eliminate duplicates Z: 21 29.366 2.237 0.318 0.935 1.000 0.950 CB 1.552 21 residues pruned to eliminate duplicates Z: 17 34.354 2.179 0.852 0.918 1.000 0.812 CB 1.502 17 residues pruned to eliminate duplicates Z: 30 33.299 2.094 0.662 0.807 0.931 0.759 CA 1.460 30 residues pruned to eliminate duplicates Z: 12 14.146 1.831 0.812 0.727 0.818 0.545 CA 1.281 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 107 77.438 2.225 0.821 0.743 0.962 0.642 CB 1.552 120 residues pruned to eliminate duplicates Z: 21 34.958 2.239 0.578 0.946 0.950 0.800 CB 1.611 21 residues pruned to eliminate duplicates Z: 48 43.931 2.139 0.753 0.711 0.936 0.638 CB 1.507 48 residues pruned to eliminate duplicates Z: 21 44.794 2.237 0.899 0.949 1.000 0.750 CB 1.628 21 residues pruned to eliminate duplicates Z: 30 41.748 2.276 0.827 0.810 0.931 0.586 CB 1.529 30 residues pruned to eliminate duplicates Z: 44 44.570 2.170 0.834 0.756 0.907 0.558 CB 1.498 44 residues pruned to eliminate duplicates Z: 44 50.640 2.186 0.824 0.761 0.977 0.651 CB 1.572 45 residues pruned to eliminate duplicates Z: 21 37.297 2.222 0.664 0.929 1.000 0.600 CB 1.579 21 residues pruned to eliminate duplicates Z: 91 77.174 2.229 0.963 0.767 0.967 0.589 CB 1.518 91 residues pruned to eliminate duplicates Z: 41 44.663 2.217 0.745 0.730 0.925 0.775 CB 1.604 41 residues pruned to eliminate duplicates Z: 42 46.315 2.203 0.775 0.774 0.927 0.585 CB 1.566 42 residues pruned to eliminate duplicates Z: 106 79.046 2.225 0.982 0.739 0.943 0.533 CB 1.497 106 residues pruned to eliminate duplicates Z: 46 40.002 2.120 0.864 0.731 0.889 0.444 CB 1.379 46 residues pruned to eliminate duplicates Z: 45 45.330 2.142 0.836 0.750 0.932 0.500 CB 1.492 45 residues pruned to eliminate duplicates Z: 30 42.657 2.258 1.009 0.809 0.931 0.414 CB 1.432 30 residues pruned to eliminate duplicates Z: 93 77.753 2.243 1.047 0.750 0.946 0.370 CB 1.494 93 residues pruned to eliminate duplicates Z: 43 46.468 2.198 0.800 0.771 0.952 0.476 CB 1.497 43 residues pruned to eliminate duplicates Z: 105 81.217 2.241 0.972 0.754 0.923 0.577 CB 1.557 105 residues pruned to eliminate duplicates Z: 44 49.280 2.197 0.821 0.786 0.953 0.512 CB 1.532 44 residues pruned to eliminate duplicates Z: 23 36.849 2.224 1.067 0.874 0.909 0.364 CB 1.368 23 residues pruned to eliminate duplicates Z: 44 48.729 2.193 0.917 0.796 0.907 0.372 CB 1.503 44 residues pruned to eliminate duplicates Z: 20 26.245 2.191 0.997 0.625 0.842 0.474 CB 1.453 20 residues pruned to eliminate duplicates Z: 44 50.292 2.182 1.002 0.758 0.930 0.395 CB 1.501 43 residues pruned to eliminate duplicates Z: 8 12.199 1.922 0.740 0.756 0.857 0.714 CA 1.281 8 residues pruned to eliminate duplicates Z: 42 42.713 2.144 0.836 0.738 0.878 0.366 CB 1.558 42 residues pruned to eliminate duplicates Z: 24 34.169 2.299 1.054 0.759 0.870 0.348 CB 1.378 24 residues pruned to eliminate duplicates Z: 46 47.150 2.143 0.858 0.745 0.956 0.533 CB 1.483 46 residues pruned to eliminate duplicates Z: 108 80.626 2.207 0.949 0.751 0.963 0.561 CB 1.505 108 residues pruned to eliminate duplicates Z: 103 74.709 2.203 1.014 0.721 0.902 0.520 CB 1.514 103 residues pruned to eliminate duplicates Z: 36 37.844 2.170 0.830 0.724 0.943 0.429 CB 1.396 36 residues pruned to eliminate duplicates Z: 16 20.740 1.999 0.700 0.571 0.933 0.533 CB 1.576 16 residues pruned to eliminate duplicates Z: 15 23.121 2.014 0.814 0.588 0.929 0.714 CA 1.674 15 residues pruned to eliminate duplicates Z: 17 21.357 1.956 0.689 0.572 0.938 0.500 CB 1.609 17 residues pruned to eliminate duplicates Z: 16 23.755 1.982 0.811 0.650 0.933 0.600 CB 1.593 16 residues pruned to eliminate duplicates Z: 16 21.378 2.028 0.677 0.587 0.933 0.667 N 1.600 16 residues pruned to eliminate duplicates Z: 16 22.083 2.006 0.746 0.648 0.933 0.533 CB 1.519 16 residues pruned to eliminate duplicates Z: 14 26.377 2.082 0.963 0.677 0.923 0.385 CB 1.647 16 residues pruned to eliminate duplicates Z: 15 18.548 1.788 0.778 0.837 1.000 0.571 CB 1.166 15 residues pruned to eliminate duplicates Z: 16 24.221 1.967 0.911 0.644 0.933 0.600 CB 1.558 16 residues pruned to eliminate duplicates Z: 17 23.988 1.949 0.880 0.591 0.938 0.438 CB 1.600 17 residues pruned to eliminate duplicates Z: 16 24.608 1.972 0.930 0.659 0.933 0.467 CB 1.543 16 residues pruned to eliminate duplicates Z: 64 67.649 2.273 1.007 0.766 0.952 0.667 CB 1.549 64 residues pruned to eliminate duplicates Z: 76 63.381 2.173 0.969 0.722 0.960 0.667 CB 1.458 65 residues pruned to eliminate duplicates Z: 22 36.057 2.250 0.755 0.938 1.000 0.762 CB 1.387 22 residues pruned to eliminate duplicates Z: 66 61.550 2.218 0.936 0.737 0.938 0.708 CB 1.532 66 residues pruned to eliminate duplicates Z: 64 70.554 2.273 0.967 0.779 1.000 0.698 CB 1.555 64 residues pruned to eliminate duplicates Z: 65 60.663 2.230 0.910 0.749 0.953 0.641 CB 1.496 65 residues pruned to eliminate duplicates Z: 66 62.495 2.212 1.016 0.734 0.938 0.615 CB 1.501 66 residues pruned to eliminate duplicates Z: 65 65.084 2.245 0.990 0.756 0.953 0.547 CB 1.521 65 residues pruned to eliminate duplicates Z: 65 62.830 2.233 0.918 0.747 0.984 0.547 CB 1.495 65 residues pruned to eliminate duplicates Z: 63 69.052 2.277 1.028 0.752 0.984 0.516 CB 1.542 63 residues pruned to eliminate duplicates Z: 60 62.253 2.239 1.029 0.734 0.966 0.475 CB 1.495 60 residues pruned to eliminate duplicates Z: 76 66.008 2.195 0.963 0.751 0.947 0.613 CB 1.493 76 residues pruned to eliminate duplicates Z: 22 47.103 2.248 1.208 0.954 1.000 0.429 CB 1.424 22 residues pruned to eliminate duplicates Z: 62 68.418 2.286 1.055 0.767 0.934 0.590 CB 1.575 62 residues pruned to eliminate duplicates Z: 64 67.643 2.271 0.954 0.775 0.968 0.603 CB 1.555 64 residues pruned to eliminate duplicates Z: 64 62.336 2.241 0.884 0.745 0.984 0.619 CB 1.518 64 residues pruned to eliminate duplicates Z: 64 67.517 2.265 1.041 0.749 0.984 0.635 CB 1.497 64 residues pruned to eliminate duplicates Z: 65 68.028 2.243 1.011 0.760 0.984 0.578 CB 1.520 65 residues pruned to eliminate duplicates Z: 64 68.198 2.258 0.998 0.755 0.968 0.556 CB 1.567 64 residues pruned to eliminate duplicates Z: 65 64.396 2.246 0.995 0.763 0.953 0.578 CB 1.493 65 residues pruned to eliminate duplicates Z: 64 68.221 2.256 1.092 0.758 0.968 0.524 CB 1.495 64 residues pruned to eliminate duplicates Z: 64 66.349 2.269 0.953 0.756 0.968 0.635 CB 1.552 64 residues pruned to eliminate duplicates Z: 64 66.854 2.234 1.078 0.737 0.952 0.603 CB 1.541 64 residues pruned to eliminate duplicates Z: 65 66.712 2.246 1.043 0.750 0.969 0.578 CB 1.501 65 residues pruned to eliminate duplicates Z: 65 66.679 2.242 1.083 0.738 0.969 0.500 CB 1.487 65 residues pruned to eliminate duplicates Z: 63 62.263 2.248 0.971 0.737 0.952 0.532 CB 1.516 63 residues pruned to eliminate duplicates Z: 64 73.014 2.269 1.050 0.769 1.000 0.508 CB 1.558 64 residues pruned to eliminate duplicates Z: 62 53.058 2.184 0.958 0.705 0.934 0.525 CB 1.410 62 residues pruned to eliminate duplicates Z: 75 69.423 2.204 1.011 0.751 0.986 0.568 CB 1.475 75 residues pruned to eliminate duplicates Z: 65 65.469 2.230 1.014 0.756 0.938 0.594 CB 1.548 65 residues pruned to eliminate duplicates Z: 12 11.360 1.834 0.246 0.730 0.909 0.727 CB 1.340 12 residues pruned to eliminate duplicates Z: 11 11.058 1.840 0.176 0.781 1.000 0.800 CB 1.261 11 residues pruned to eliminate duplicates Z: 76 58.238 2.123 0.865 0.727 0.960 0.640 CB 1.442 21 residues pruned to eliminate duplicates Z: 13 12.269 1.892 0.022 0.917 1.000 0.917 CB 1.292 13 residues pruned to eliminate duplicates Z: 16 11.971 1.850 0.209 0.686 0.933 0.800 CB 1.248 16 residues pruned to eliminate duplicates Z: 75 62.711 2.174 0.891 0.745 0.973 0.649 CB 1.464 74 residues pruned to eliminate duplicates Z: 14 16.451 1.893 0.277 0.923 1.000 0.846 CB 1.326 14 residues pruned to eliminate duplicates Z: 17 12.354 1.772 0.500 0.709 0.812 0.688 CB 1.182 17 residues pruned to eliminate duplicates Z: 11 17.910 2.019 0.502 0.878 1.000 0.700 CB 1.355 11 residues pruned to eliminate duplicates Z: 43 48.002 2.143 0.834 0.740 0.952 0.810 CA 1.595 43 residues pruned to eliminate duplicates Z: 44 48.325 2.132 0.878 0.723 0.977 0.651 CB 1.541 44 residues pruned to eliminate duplicates Z: 32 45.113 2.185 1.012 0.760 0.968 0.742 CA 1.511 32 residues pruned to eliminate duplicates Z: 33 49.797 2.248 1.033 0.720 0.969 0.719 CA 1.631 33 residues pruned to eliminate duplicates Z: 30 50.456 2.295 1.016 0.770 0.966 0.655 CA 1.651 30 residues pruned to eliminate duplicates Z: 31 51.161 2.269 1.046 0.775 0.933 0.733 CA 1.691 31 residues pruned to eliminate duplicates Z: 30 60.954 2.289 1.286 0.794 1.000 0.724 CB 1.671 30 residues pruned to eliminate duplicates Z: 33 47.327 2.210 0.891 0.774 0.969 0.781 CA 1.622 33 residues pruned to eliminate duplicates Z: 32 46.141 2.247 0.976 0.768 0.935 0.710 CA 1.574 32 residues pruned to eliminate duplicates Z: 63 69.588 2.275 1.103 0.752 0.952 0.726 CB 1.551 63 residues pruned to eliminate duplicates Z: 32 46.175 2.224 0.979 0.739 0.968 0.710 CA 1.572 32 residues pruned to eliminate duplicates Z: 31 50.442 2.244 1.041 0.815 0.967 0.800 CA 1.582 31 residues pruned to eliminate duplicates Z: 32 53.941 2.233 1.068 0.776 1.000 0.742 CA 1.645 32 residues pruned to eliminate duplicates Z: 30 50.479 2.313 0.962 0.796 0.966 0.759 CA 1.650 30 residues pruned to eliminate duplicates Z: 33 43.585 2.219 0.917 0.731 0.906 0.656 CA 1.624 33 residues pruned to eliminate duplicates Z: 66 63.110 2.200 0.970 0.745 0.985 0.738 CB 1.474 66 residues pruned to eliminate duplicates Z: 76 65.595 2.158 1.024 0.730 0.973 0.587 CB 1.449 76 residues pruned to eliminate duplicates Z: 31 44.100 2.227 0.858 0.749 0.967 0.700 CA 1.612 31 residues pruned to eliminate duplicates Z: 32 50.402 2.181 1.164 0.759 0.935 0.645 CA 1.628 32 residues pruned to eliminate duplicates Z: 30 54.571 2.287 1.128 0.794 0.966 0.862 CB 1.666 30 residues pruned to eliminate duplicates Z: 32 51.426 2.198 1.078 0.753 0.968 0.677 CA 1.667 32 residues pruned to eliminate duplicates Z: 32 52.483 2.221 1.035 0.779 0.968 0.774 CB 1.685 32 residues pruned to eliminate duplicates Z: 31 53.841 2.226 1.139 0.794 0.967 0.667 CA 1.651 31 residues pruned to eliminate duplicates Z: 30 52.485 2.314 1.090 0.782 0.897 0.655 CA 1.754 30 residues pruned to eliminate duplicates Z: 33 53.353 2.159 1.251 0.740 0.969 0.656 CA 1.616 33 residues pruned to eliminate duplicates Z: 29 55.627 2.329 1.101 0.815 0.964 0.679 CA 1.695 29 residues pruned to eliminate duplicates Z: 33 49.535 2.134 1.128 0.732 1.000 0.750 CA 1.565 33 residues pruned to eliminate duplicates Z: 30 50.452 2.273 1.046 0.785 0.931 0.552 CA 1.685 30 residues pruned to eliminate duplicates Z: 65 69.481 2.263 1.113 0.740 0.969 0.625 CB 1.511 65 residues pruned to eliminate duplicates Z: 62 70.044 2.285 0.981 0.748 1.000 0.639 CB 1.588 62 residues pruned to eliminate duplicates Z: 64 70.373 2.275 1.093 0.761 0.968 0.651 CB 1.525 64 residues pruned to eliminate duplicates Z: 62 68.592 2.296 1.038 0.758 0.951 0.738 CB 1.569 62 residues pruned to eliminate duplicates Z: 31 48.177 2.318 0.710 0.877 1.000 0.800 CA 1.611 31 residues pruned to eliminate duplicates Z: 13 19.674 2.144 0.330 0.913 1.000 0.833 CA 1.410 13 residues pruned to eliminate duplicates Z: 31 49.018 2.295 0.801 0.842 0.967 0.800 CA 1.669 31 residues pruned to eliminate duplicates Z: 33 51.085 2.259 0.791 0.851 1.000 0.781 CA 1.653 33 residues pruned to eliminate duplicates Z: 13 24.099 2.147 0.618 0.890 0.917 0.667 CA 1.571 13 residues pruned to eliminate duplicates Z: 32 50.552 2.298 0.936 0.833 0.903 0.645 CA 1.695 32 residues pruned to eliminate duplicates Z: 31 44.849 2.303 0.593 0.837 0.967 0.600 CA 1.727 31 residues pruned to eliminate duplicates Z: 30 54.633 2.378 0.835 0.862 0.966 0.690 CA 1.769 31 residues pruned to eliminate duplicates Z: 13 24.769 2.173 0.668 0.881 0.917 0.583 CA 1.558 13 residues pruned to eliminate duplicates Z: 29 56.029 2.378 0.924 0.874 0.964 0.679 CA 1.747 29 residues pruned to eliminate duplicates Z: 29 55.861 2.380 0.923 0.869 0.964 0.571 CA 1.747 29 residues pruned to eliminate duplicates Z: 33 54.537 2.279 1.024 0.829 0.938 0.594 CA 1.678 33 residues pruned to eliminate duplicates Z: 29 52.120 2.374 0.784 0.869 0.964 0.714 CA 1.762 29 residues pruned to eliminate duplicates Z: 31 59.415 2.363 0.967 0.865 1.000 0.600 CA 1.710 31 residues pruned to eliminate duplicates Z: 33 51.940 2.276 0.956 0.820 0.938 0.719 CB 1.667 33 residues pruned to eliminate duplicates Z: 31 58.763 2.339 0.974 0.862 0.967 0.433 CA 1.764 31 residues pruned to eliminate duplicates Z: 32 55.681 2.288 0.864 0.861 1.000 0.548 CA 1.722 32 residues pruned to eliminate duplicates Z: 32 53.899 2.306 0.987 0.830 0.935 0.548 CA 1.698 32 residues pruned to eliminate duplicates Z: 31 58.930 2.358 0.959 0.857 0.967 0.467 CA 1.776 31 residues pruned to eliminate duplicates Z: 36 43.679 2.188 0.891 0.768 0.886 0.571 CB 1.589 36 residues pruned to eliminate duplicates Z: 33 46.818 2.229 0.913 0.797 0.875 0.562 CA 1.711 33 residues pruned to eliminate duplicates Z: 30 66.376 2.379 1.101 0.886 1.000 0.621 CB 1.780 30 residues pruned to eliminate duplicates Z: 32 55.079 2.289 0.989 0.822 0.935 0.516 CA 1.757 32 residues pruned to eliminate duplicates Z: 75 72.082 2.268 1.021 0.743 0.919 0.541 CB 1.601 108 residues pruned to eliminate duplicates Z: 19 50.097 2.334 1.270 0.883 0.944 0.500 CA 1.706 Z: 19 45.415 2.282 1.114 0.881 0.944 0.444 CA 1.701 19 residues pruned to eliminate duplicates Z: 31 58.753 2.317 1.057 0.851 0.933 0.400 CA 1.784 20 residues pruned to eliminate duplicates Z: 18 46.263 2.354 1.094 0.902 0.941 0.176 CB 1.725 18 residues pruned to eliminate duplicates Z: 19 47.710 2.312 1.067 0.922 0.944 0.667 CA 1.752 19 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 73 B: 44 C: 30 CC for partial structure against native data = 44.06 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.521, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.766, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.770, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.807 for dens.mod. cycle 7 TimeTaking 54.08