++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:25:18 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: ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.ins Phases from ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.phi Native data from ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.hkl Listing output to ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.lst Phases output to ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.phs Poly-Ala trace output to ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 65 2 2 Allowed origin shift code: 10 22103 Reflections read from file ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.phi 22103 Reflections read from file ./2ou6-1.8-parrot-hancs/2ou6-1.8-parrot-hancs.hkl 22103 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.000230h^2 -0.000230k^2 +0.000019l^2 +0.000000kl +0.000000hl -0.000230hk 510 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 34 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.757 = 0.300, Contrast = 0.518, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.702, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.712, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.712, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.713, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1147 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 39.108 2.270 0.842 0.941 1.000 0.905 CB 1.416 B: 24 53.937 2.320 1.408 0.877 0.957 0.609 CB 1.529 C: 27 51.047 2.279 1.092 0.936 0.962 0.846 CB 1.521 D: 23 55.061 2.335 1.394 0.899 0.955 0.636 CB 1.572 24 residues pruned to eliminate duplicates E: 23 51.335 2.330 1.254 0.945 0.955 0.727 CB 1.510 F: 14 32.560 2.227 1.096 0.913 0.923 0.769 CB 1.484 15 residues pruned to eliminate duplicates G: 22 47.804 2.335 1.015 0.942 1.000 0.952 CB 1.537 22 residues pruned to eliminate duplicates H: 15 50.384 2.392 1.426 0.927 0.929 0.714 CB 1.751 15 residues pruned to eliminate duplicates I: 14 31.684 2.318 0.827 0.922 1.000 0.769 CB 1.459 14 residues pruned to eliminate duplicates J: 24 53.233 2.312 1.170 0.913 0.957 0.826 CB 1.638 24 residues pruned to eliminate duplicates K: 24 56.246 2.340 1.218 0.900 0.957 0.739 CB 1.687 24 residues pruned to eliminate duplicates L: 28 52.942 2.245 1.031 0.940 1.000 0.889 CB 1.552 27 residues pruned to eliminate duplicates M: 28 60.821 2.279 1.347 0.951 1.000 0.778 CB 1.508 27 residues pruned to eliminate duplicates N: 27 56.664 2.288 1.036 0.955 1.000 0.923 CB 1.639 28 residues pruned to eliminate duplicates O: 23 55.108 2.271 1.307 0.922 1.000 0.727 CB 1.577 24 residues pruned to eliminate duplicates P: 23 48.211 2.242 1.152 0.911 0.955 0.818 CB 1.582 23 residues pruned to eliminate duplicates Q: 25 49.249 2.257 1.049 0.916 0.958 0.708 CB 1.602 25 residues pruned to eliminate duplicates R: 18 28.545 2.188 0.570 0.907 0.941 0.765 CA 1.522 17 residues pruned to eliminate duplicates S: 7 13.720 1.863 0.924 0.711 1.000 0.500 CA 1.290 T: 6 6.726 1.616 1.128 0.724 0.600 0.600 CB 1.190 6 residues pruned to eliminate duplicates U: 21 44.822 2.282 1.343 0.897 0.950 0.550 CB 1.412 21 residues pruned to eliminate duplicates V: 23 41.901 2.248 0.820 0.938 1.000 0.818 CB 1.518 23 residues pruned to eliminate duplicates W: 25 35.794 2.020 1.100 0.877 0.958 0.667 CB 1.305 18 residues pruned to eliminate duplicates X: 23 45.189 2.215 1.166 0.920 1.000 0.727 CB 1.414 22 residues pruned to eliminate duplicates Y: 27 58.106 2.265 1.178 0.944 1.000 0.923 CB 1.600 27 residues pruned to eliminate duplicates Z: 27 45.620 2.238 0.948 0.944 1.000 0.769 CB 1.422 27 residues pruned to eliminate duplicates Z: 22 52.854 2.366 1.116 0.937 1.000 0.810 CB 1.604 22 residues pruned to eliminate duplicates Z: 24 51.286 2.305 1.243 0.940 0.957 0.826 CB 1.502 24 residues pruned to eliminate duplicates Z: 21 52.764 2.344 1.409 0.944 1.000 0.750 CB 1.447 23 residues pruned to eliminate duplicates Z: 22 47.036 2.344 0.945 0.952 1.000 0.857 CB 1.550 21 residues pruned to eliminate duplicates Z: 29 40.869 2.097 0.764 0.939 1.000 0.929 CA 1.451 29 residues pruned to eliminate duplicates Z: 22 46.068 2.335 1.243 0.931 0.952 0.571 CB 1.408 22 residues pruned to eliminate duplicates Z: 24 48.797 2.290 1.148 0.899 0.957 0.826 CB 1.545 24 residues pruned to eliminate duplicates Z: 23 51.195 2.248 1.406 0.917 0.955 0.636 CB 1.492 22 residues pruned to eliminate duplicates Z: 22 38.194 2.290 0.779 0.932 0.952 0.857 CB 1.500 22 residues pruned to eliminate duplicates Z: 23 57.222 2.251 1.573 0.953 1.000 0.727 CB 1.449 23 residues pruned to eliminate duplicates Z: 22 57.811 2.348 1.417 0.943 0.952 0.619 CB 1.617 22 residues pruned to eliminate duplicates Z: 14 14.199 1.944 0.785 0.802 0.923 0.769 CB 0.945 Z: 24 48.926 2.212 1.052 0.929 1.000 0.826 CB 1.572 24 residues pruned to eliminate duplicates Z: 25 39.884 2.152 0.874 0.890 0.958 0.708 CB 1.515 25 residues pruned to eliminate duplicates Z: 14 32.404 2.234 0.944 0.892 0.923 0.692 CB 1.610 14 residues pruned to eliminate duplicates Z: 25 39.913 2.192 0.877 0.904 0.958 0.833 CB 1.472 25 residues pruned to eliminate duplicates Z: 23 47.848 2.321 1.073 0.940 0.955 0.909 CB 1.542 23 residues pruned to eliminate duplicates Z: 15 34.127 2.195 0.950 0.876 1.000 0.643 CA 1.549 15 residues pruned to eliminate duplicates Z: 13 43.993 2.400 1.417 0.924 1.000 0.833 CB 1.538 13 residues pruned to eliminate duplicates Z: 18 40.573 2.292 0.951 0.944 1.000 0.941 CA 1.524 18 residues pruned to eliminate duplicates Z: 46 48.343 2.204 0.999 0.690 0.978 0.667 CB 1.406 24 residues pruned to eliminate duplicates Z: 24 45.164 2.290 0.867 0.922 1.000 0.870 CB 1.549 24 residues pruned to eliminate duplicates Z: 8 10.431 1.847 0.361 0.877 1.000 0.857 CA 1.139 8 residues pruned to eliminate duplicates Z: 23 46.745 2.329 0.936 0.949 0.955 0.864 CB 1.599 23 residues pruned to eliminate duplicates Z: 22 49.185 2.215 1.253 0.917 1.000 0.714 CB 1.518 22 residues pruned to eliminate duplicates Z: 183 93.121 2.199 0.974 0.659 0.956 0.648 CB 1.436 146 residues pruned to eliminate duplicates Z: 23 55.404 2.330 1.237 0.936 1.000 0.909 CB 1.578 23 residues pruned to eliminate duplicates Z: 23 50.783 2.319 1.182 0.947 1.000 0.818 CB 1.479 23 residues pruned to eliminate duplicates Z: 17 48.200 2.417 1.093 0.934 1.000 0.750 CB 1.662 17 residues pruned to eliminate duplicates Z: 24 44.447 2.291 0.944 0.885 0.957 0.870 CB 1.571 24 residues pruned to eliminate duplicates Z: 23 57.248 2.314 1.449 0.917 0.955 0.545 CB 1.592 23 residues pruned to eliminate duplicates Z: 23 42.355 2.268 0.959 0.890 0.955 0.682 CB 1.532 23 residues pruned to eliminate duplicates Z: 9 11.731 2.134 0.628 0.855 0.875 0.875 CB 1.007 9 residues pruned to eliminate duplicates Z: 24 54.536 2.285 1.381 0.917 0.957 0.522 CB 1.542 24 residues pruned to eliminate duplicates Z: 24 38.365 2.259 0.677 0.926 1.000 0.870 CB 1.481 24 residues pruned to eliminate duplicates Z: 151 77.322 2.169 0.943 0.631 0.940 0.667 CB 1.409 151 residues pruned to eliminate duplicates Z: 16 31.791 2.272 0.932 0.911 0.933 0.733 CB 1.420 16 residues pruned to eliminate duplicates Z: 22 36.685 2.319 0.751 0.944 0.905 0.667 CB 1.509 22 residues pruned to eliminate duplicates Z: 6 7.598 2.058 0.369 0.854 0.800 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 154 77.422 2.198 0.920 0.623 0.928 0.601 CB 1.423 154 residues pruned to eliminate duplicates Z: 13 16.731 1.998 0.802 0.715 1.000 0.583 CB 1.104 13 residues pruned to eliminate duplicates Z: 23 45.011 2.201 1.373 0.934 0.909 0.545 CB 1.409 23 residues pruned to eliminate duplicates Z: 21 57.400 2.388 1.496 0.935 0.950 0.500 CB 1.580 21 residues pruned to eliminate duplicates Z: 29 47.349 2.151 1.243 0.933 0.929 0.750 CB 1.394 29 residues pruned to eliminate duplicates Z: 23 52.797 2.223 1.405 0.910 1.000 0.773 CB 1.493 23 residues pruned to eliminate duplicates Z: 24 48.271 2.307 1.136 0.908 0.913 0.913 CB 1.588 24 residues pruned to eliminate duplicates Z: 24 43.811 2.169 1.037 0.903 1.000 0.696 CB 1.474 24 residues pruned to eliminate duplicates Z: 23 52.388 2.317 1.142 0.939 1.000 0.818 CB 1.565 23 residues pruned to eliminate duplicates Z: 8 12.406 2.070 0.264 0.877 1.000 0.857 CA 1.301 8 residues pruned to eliminate duplicates Z: 115 65.204 2.162 0.942 0.589 0.947 0.693 CB 1.410 115 residues pruned to eliminate duplicates Z: 24 37.314 2.246 0.553 0.907 1.000 0.913 CB 1.585 24 residues pruned to eliminate duplicates Z: 25 45.478 2.243 0.816 0.922 1.000 0.875 CA 1.603 25 residues pruned to eliminate duplicates Z: 8 11.222 2.020 0.396 0.884 0.857 0.714 CA 1.268 8 residues pruned to eliminate duplicates Z: 24 45.981 2.227 1.029 0.918 0.957 0.739 CB 1.564 24 residues pruned to eliminate duplicates Z: 24 38.010 2.205 0.835 0.911 0.957 0.826 CB 1.451 24 residues pruned to eliminate duplicates Z: 76 64.445 2.246 0.916 0.740 0.947 0.733 CB 1.473 76 residues pruned to eliminate duplicates Z: 9 8.839 1.971 0.149 0.858 1.000 0.875 CB 1.016 9 residues pruned to eliminate duplicates Z: 29 45.538 2.165 1.184 0.932 0.893 0.357 CB 1.424 28 residues pruned to eliminate duplicates Z: 9 13.135 1.983 0.544 0.848 0.875 0.500 CA 1.286 9 residues pruned to eliminate duplicates Z: 28 52.643 2.242 1.279 0.937 0.963 0.593 CB 1.432 28 residues pruned to eliminate duplicates Z: 6 5.065 1.357 0.579 0.629 1.000 0.400 C 0.937 6 residues pruned to eliminate duplicates Z: 9 15.656 2.161 0.700 0.887 1.000 0.875 CB 1.086 9 residues pruned to eliminate duplicates Z: 108 66.417 2.174 0.939 0.614 0.935 0.654 CB 1.463 108 residues pruned to eliminate duplicates Z: 30 29.482 2.136 0.726 0.401 1.000 0.690 CB 1.647 30 residues pruned to eliminate duplicates Z: 15 27.325 2.132 0.812 0.887 1.000 0.786 CA 1.363 15 residues pruned to eliminate duplicates Z: 180 87.996 2.186 0.985 0.636 0.944 0.648 CB 1.413 180 residues pruned to eliminate duplicates Z: 45 43.179 2.221 0.768 0.687 0.955 0.750 CB 1.463 45 residues pruned to eliminate duplicates Z: 8 11.621 1.859 0.427 0.835 1.000 0.857 CA 1.241 8 residues pruned to eliminate duplicates Z: 7 7.135 1.637 0.304 0.697 1.000 0.833 CA 1.140 7 residues pruned to eliminate duplicates Z: 153 80.330 2.195 0.981 0.626 0.934 0.625 CB 1.424 153 residues pruned to eliminate duplicates Z: 8 8.651 1.887 0.247 0.884 1.000 0.714 CB 1.004 8 residues pruned to eliminate duplicates Z: 24 37.366 2.234 0.616 0.938 1.000 0.783 CB 1.500 24 residues pruned to eliminate duplicates Z: 30 50.577 2.101 1.267 0.934 1.000 0.552 CB 1.375 30 residues pruned to eliminate duplicates Z: 76 61.281 2.246 0.764 0.742 0.960 0.747 CB 1.498 76 residues pruned to eliminate duplicates Z: 33 23.860 2.043 0.877 0.314 0.875 0.656 CB 1.545 33 residues pruned to eliminate duplicates Z: 23 49.484 2.262 1.337 0.893 0.909 0.500 CB 1.576 23 residues pruned to eliminate duplicates Z: 107 63.094 2.178 0.882 0.610 0.934 0.679 CB 1.442 107 residues pruned to eliminate duplicates Z: 24 45.770 2.206 1.388 0.903 1.000 0.696 CB 1.291 24 residues pruned to eliminate duplicates Z: 15 23.687 2.111 0.692 0.891 1.000 0.929 CA 1.274 15 residues pruned to eliminate duplicates Z: 23 28.792 2.204 0.289 0.927 1.000 0.727 CB 1.514 23 residues pruned to eliminate duplicates Z: 6 6.061 1.539 0.205 0.845 1.000 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 21 15.833 1.967 0.770 0.531 0.850 0.500 CB 1.160 21 residues pruned to eliminate duplicates Z: 116 63.797 2.151 1.002 0.578 0.913 0.713 CB 1.403 116 residues pruned to eliminate duplicates Z: 46 44.984 2.235 0.807 0.682 0.956 0.733 CB 1.470 46 residues pruned to eliminate duplicates Z: 23 36.759 2.255 0.523 0.939 1.000 0.955 CB 1.586 23 residues pruned to eliminate duplicates Z: 23 52.055 2.266 1.349 0.956 1.000 0.864 CB 1.432 23 residues pruned to eliminate duplicates Z: 6 7.915 2.023 -0.130 0.885 1.000 1.000 CA 1.452 6 residues pruned to eliminate duplicates Z: 25 41.428 2.158 1.077 0.897 0.917 0.708 CB 1.473 25 residues pruned to eliminate duplicates Z: 45 47.589 2.217 0.953 0.682 0.977 0.636 CB 1.434 45 residues pruned to eliminate duplicates Z: 45 40.422 2.216 0.756 0.675 0.932 0.727 CB 1.430 45 residues pruned to eliminate duplicates Z: 47 38.912 2.138 0.736 0.677 0.935 0.609 CB 1.404 47 residues pruned to eliminate duplicates Z: 20 36.591 2.187 1.346 0.893 0.895 0.526 CB 1.312 20 residues pruned to eliminate duplicates Z: 23 42.175 2.232 0.991 0.926 1.000 0.818 CB 1.419 23 residues pruned to eliminate duplicates Z: 45 38.200 2.195 0.616 0.676 0.955 0.659 CB 1.446 45 residues pruned to eliminate duplicates Z: 14 21.516 2.081 1.052 0.380 1.000 0.846 CB 1.587 15 residues pruned to eliminate duplicates Z: 25 28.242 2.182 0.885 0.410 0.917 0.708 CB 1.680 25 residues pruned to eliminate duplicates Z: 24 55.255 2.231 1.322 0.933 1.000 0.652 CB 1.551 24 residues pruned to eliminate duplicates Z: 68 52.917 2.188 0.949 0.524 0.970 0.597 CB 1.526 68 residues pruned to eliminate duplicates Z: 24 37.285 2.233 0.624 0.926 1.000 0.783 CB 1.503 24 residues pruned to eliminate duplicates Z: 30 30.851 2.138 0.903 0.363 1.000 0.724 CB 1.631 30 residues pruned to eliminate duplicates Z: 21 48.848 2.331 1.194 0.944 0.950 0.900 CB 1.557 21 residues pruned to eliminate duplicates Z: 24 23.583 2.125 0.609 0.593 0.957 0.522 CB 1.376 24 residues pruned to eliminate duplicates Z: 28 43.990 2.188 1.026 0.930 1.000 0.519 CB 1.335 28 residues pruned to eliminate duplicates Z: 8 7.719 1.754 0.405 0.687 0.857 0.571 CA 1.164 8 residues pruned to eliminate duplicates Z: 70 60.424 2.216 1.133 0.682 0.957 0.652 CB 1.361 70 residues pruned to eliminate duplicates Z: 64 55.716 2.192 1.021 0.665 0.952 0.698 CB 1.428 64 residues pruned to eliminate duplicates Z: 23 30.171 2.214 0.461 0.928 0.955 0.909 CB 1.459 23 residues pruned to eliminate duplicates Z: 63 42.135 2.163 0.763 0.659 0.903 0.661 CB 1.340 63 residues pruned to eliminate duplicates Z: 30 46.546 2.178 0.962 0.876 0.966 0.931 CA 1.523 30 residues pruned to eliminate duplicates Z: 23 56.547 2.292 1.429 0.949 1.000 0.773 CB 1.495 23 residues pruned to eliminate duplicates Z: 6 5.402 1.652 0.152 0.828 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 18 31.731 2.039 1.267 0.925 0.941 0.529 CB 1.241 18 residues pruned to eliminate duplicates Z: 93 53.746 2.158 0.839 0.633 0.880 0.728 CB 1.415 93 residues pruned to eliminate duplicates Z: 99 60.681 2.169 0.897 0.650 0.949 0.663 CB 1.366 99 residues pruned to eliminate duplicates Z: 22 54.376 2.316 1.309 0.935 1.000 0.810 CB 1.546 22 residues pruned to eliminate duplicates Z: 15 12.889 2.028 0.416 0.378 0.857 0.500 CB 1.594 15 residues pruned to eliminate duplicates Z: 99 60.605 2.184 0.867 0.626 0.929 0.714 CB 1.436 99 residues pruned to eliminate duplicates Z: 6 7.085 1.842 0.673 0.652 0.600 0.600 CB 1.488 6 residues pruned to eliminate duplicates Z: 38 29.176 2.051 0.830 0.448 0.946 0.541 CB 1.426 38 residues pruned to eliminate duplicates Z: 44 45.571 2.156 0.980 0.722 0.977 0.628 CB 1.364 44 residues pruned to eliminate duplicates Z: 12 9.459 1.751 0.780 0.427 0.818 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 6 8.260 1.843 0.441 0.681 1.000 0.800 CA 1.179 Z: 158 79.860 2.197 1.001 0.598 0.943 0.618 CB 1.400 158 residues pruned to eliminate duplicates Z: 24 34.794 2.254 0.718 0.931 0.913 0.913 CB 1.435 24 residues pruned to eliminate duplicates Z: 18 15.290 1.998 0.722 0.403 0.882 0.529 CB 1.353 18 residues pruned to eliminate duplicates Z: 30 24.019 1.985 0.908 0.446 0.931 0.483 CB 1.337 30 residues pruned to eliminate duplicates Z: 151 82.438 2.186 1.016 0.630 0.947 0.600 CB 1.427 156 residues pruned to eliminate duplicates Z: 6 2.578 1.367 -0.183 0.760 0.800 0.400 CA 1.025 6 residues pruned to eliminate duplicates Z: 36 45.606 2.218 1.134 0.700 0.943 0.771 CB 1.439 36 residues pruned to eliminate duplicates Z: 6 4.190 1.471 0.274 0.567 1.000 1.000 N 0.938 Z: 25 36.051 2.114 0.784 0.886 0.958 0.833 CA 1.468 25 residues pruned to eliminate duplicates Z: 29 33.125 2.131 1.173 0.636 0.893 0.714 CB 1.332 29 residues pruned to eliminate duplicates Z: 22 36.489 2.190 1.112 0.860 0.857 0.524 CB 1.477 22 residues pruned to eliminate duplicates Z: 47 55.144 2.247 1.168 0.572 0.957 0.674 CB 1.628 47 residues pruned to eliminate duplicates Z: 25 42.079 2.158 1.170 0.910 0.958 0.583 CB 1.357 25 residues pruned to eliminate duplicates Z: 51 54.987 2.154 1.221 0.593 0.960 0.640 CB 1.550 51 residues pruned to eliminate duplicates Z: 15 13.150 2.003 0.747 0.332 0.857 0.500 CB 1.408 15 residues pruned to eliminate duplicates Z: 25 57.079 2.219 1.313 0.916 1.000 0.625 CB 1.603 25 residues pruned to eliminate duplicates Z: 83 55.364 2.134 0.975 0.534 0.963 0.622 CB 1.456 83 residues pruned to eliminate duplicates Z: 102 60.834 2.164 0.973 0.566 0.941 0.604 CB 1.414 102 residues pruned to eliminate duplicates Z: 8 4.507 1.816 0.558 0.315 0.714 0.286 CB 1.034 8 residues pruned to eliminate duplicates Z: 18 22.985 1.916 0.988 0.780 0.882 0.647 CB 1.295 18 residues pruned to eliminate duplicates Z: 43 44.983 2.211 0.744 0.723 0.976 0.738 CB 1.508 43 residues pruned to eliminate duplicates Z: 6 8.132 1.503 0.611 0.692 1.000 1.000 N 1.260 6 residues pruned to eliminate duplicates Z: 58 54.223 2.200 1.085 0.557 0.947 0.561 CB 1.563 59 residues pruned to eliminate duplicates Z: 7 5.049 1.815 0.502 0.391 0.667 0.667 CA 1.273 7 residues pruned to eliminate duplicates Z: 15 32.204 1.997 1.105 0.919 1.000 0.929 CB 1.443 15 residues pruned to eliminate duplicates Z: 80 50.048 2.167 0.630 0.684 0.949 0.684 CB 1.418 80 residues pruned to eliminate duplicates Z: 49 34.045 2.121 0.798 0.644 0.917 0.625 CB 1.229 49 residues pruned to eliminate duplicates Z: 22 43.523 2.243 1.354 0.928 0.952 0.571 CB 1.322 22 residues pruned to eliminate duplicates Z: 19 17.055 1.935 0.956 0.363 0.833 0.556 CA 1.477 19 residues pruned to eliminate duplicates Z: 147 71.461 2.174 0.868 0.630 0.897 0.664 CB 1.436 147 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 183 CC for partial structure against native data = 45.75 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.470, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.655, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.687, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.693, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1209 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 56.928 2.375 1.184 0.919 1.000 0.682 CB 1.649 B: 23 57.592 2.358 1.238 0.915 1.000 0.727 CB 1.645 23 residues pruned to eliminate duplicates C: 23 56.572 2.417 1.197 0.914 1.000 0.545 CB 1.606 22 residues pruned to eliminate duplicates D: 21 50.952 2.444 1.104 0.936 0.950 0.700 CB 1.623 21 residues pruned to eliminate duplicates E: 21 50.836 2.434 1.165 0.947 0.900 0.600 CB 1.657 21 residues pruned to eliminate duplicates F: 20 52.076 2.381 1.088 0.922 1.000 0.895 CB 1.691 G: 22 44.283 2.350 0.868 0.931 1.000 0.905 CB 1.537 H: 29 37.820 2.165 0.535 0.947 1.000 0.964 CB 1.486 I: 22 58.400 2.424 1.270 0.959 1.000 0.810 CB 1.588 22 residues pruned to eliminate duplicates J: 16 37.626 2.282 1.068 0.907 0.933 0.667 CB 1.568 16 residues pruned to eliminate duplicates K: 15 23.554 2.015 0.845 0.886 0.929 0.857 CB 1.316 15 residues pruned to eliminate duplicates L: 24 49.087 2.293 0.924 0.932 1.000 0.783 CB 1.620 20 residues pruned to eliminate duplicates M: 13 35.382 2.424 0.775 0.897 1.000 0.833 CB 1.700 14 residues pruned to eliminate duplicates N: 15 18.947 1.918 0.633 0.831 1.000 0.786 CB 1.214 15 residues pruned to eliminate duplicates O: 7 12.983 2.053 0.681 0.748 0.833 0.667 CA 1.477 P: 23 51.794 2.403 1.066 0.900 0.955 0.682 CB 1.664 23 residues pruned to eliminate duplicates Q: 14 29.062 2.201 0.962 0.917 1.000 0.692 CB 1.317 14 residues pruned to eliminate duplicates R: 7 11.405 2.052 0.560 0.749 0.833 0.833 CB 1.397 7 residues pruned to eliminate duplicates S: 21 63.639 2.419 1.559 0.942 1.000 0.700 CB 1.594 22 residues pruned to eliminate duplicates T: 22 52.259 2.391 1.235 0.937 1.000 0.524 CB 1.485 22 residues pruned to eliminate duplicates U: 23 36.864 2.219 0.693 0.900 1.000 0.682 CB 1.494 22 residues pruned to eliminate duplicates V: 24 48.495 2.317 0.992 0.949 1.000 0.739 CB 1.511 25 residues pruned to eliminate duplicates W: 28 56.640 2.265 1.128 0.940 1.000 0.778 CB 1.570 28 residues pruned to eliminate duplicates X: 24 50.388 2.387 0.976 0.911 0.957 0.652 CB 1.650 24 residues pruned to eliminate duplicates Y: 16 34.737 2.302 1.067 0.850 0.933 0.600 CB 1.497 15 residues pruned to eliminate duplicates Z: 28 53.253 2.316 1.112 0.951 1.000 0.667 CB 1.445 28 residues pruned to eliminate duplicates Z: 17 40.003 2.391 0.875 0.935 1.000 0.812 CB 1.554 17 residues pruned to eliminate duplicates Z: 6 12.556 1.957 0.537 0.844 1.000 1.000 CB 1.390 6 residues pruned to eliminate duplicates Z: 25 53.593 2.369 1.108 0.879 0.958 0.875 CB 1.658 25 residues pruned to eliminate duplicates Z: 23 44.820 2.356 0.725 0.923 1.000 0.955 CB 1.652 22 residues pruned to eliminate duplicates Z: 22 46.864 2.400 0.868 0.943 1.000 0.952 CB 1.580 21 residues pruned to eliminate duplicates Z: 29 46.508 2.250 0.817 0.936 1.000 0.786 CB 1.497 29 residues pruned to eliminate duplicates Z: 23 54.543 2.406 1.013 0.949 1.000 0.864 CB 1.657 24 residues pruned to eliminate duplicates Z: 183 95.352 2.273 0.905 0.654 0.945 0.643 CB 1.497 105 residues pruned to eliminate duplicates Z: 24 53.866 2.364 1.214 0.911 0.957 0.652 CB 1.590 24 residues pruned to eliminate duplicates Z: 25 48.910 2.241 1.225 0.934 0.917 0.750 CB 1.523 25 residues pruned to eliminate duplicates Z: 22 52.459 2.378 1.191 0.939 1.000 0.714 CB 1.527 22 residues pruned to eliminate duplicates Z: 24 44.599 2.352 0.644 0.938 1.000 0.913 CB 1.672 24 residues pruned to eliminate duplicates Z: 22 54.279 2.388 1.180 0.933 1.000 0.905 CB 1.589 22 residues pruned to eliminate duplicates Z: 23 48.502 2.330 1.365 0.914 0.909 0.545 CB 1.460 23 residues pruned to eliminate duplicates Z: 29 55.073 2.251 1.189 0.938 1.000 0.679 CB 1.469 29 residues pruned to eliminate duplicates Z: 21 55.532 2.468 1.194 0.944 0.950 0.800 CB 1.672 21 residues pruned to eliminate duplicates Z: 23 52.158 2.384 1.047 0.944 1.000 0.636 CB 1.578 23 residues pruned to eliminate duplicates Z: 23 52.335 2.283 1.270 0.904 1.000 0.591 CB 1.534 23 residues pruned to eliminate duplicates Z: 15 33.594 2.452 0.718 0.929 0.929 0.857 CB 1.606 15 residues pruned to eliminate duplicates Z: 24 46.704 2.332 0.860 0.949 1.000 0.826 CB 1.550 24 residues pruned to eliminate duplicates Z: 24 46.181 2.341 0.738 0.940 1.000 0.870 CB 1.643 24 residues pruned to eliminate duplicates Z: 23 47.302 2.365 0.854 0.946 1.000 0.909 CB 1.591 23 residues pruned to eliminate duplicates Z: 23 53.945 2.336 1.095 0.938 1.000 0.727 CB 1.635 23 residues pruned to eliminate duplicates Z: 22 44.966 2.337 0.857 0.943 1.000 0.762 CB 1.567 22 residues pruned to eliminate duplicates Z: 45 50.808 2.317 0.893 0.690 0.955 0.659 CB 1.537 45 residues pruned to eliminate duplicates Z: 14 36.616 2.441 1.078 0.915 0.923 0.615 CB 1.533 14 residues pruned to eliminate duplicates Z: 107 70.988 2.251 0.940 0.616 0.953 0.604 CB 1.485 107 residues pruned to eliminate duplicates Z: 24 34.224 2.319 0.417 0.911 0.957 0.870 CB 1.610 24 residues pruned to eliminate duplicates Z: 46 44.628 2.299 0.708 0.681 0.956 0.689 CB 1.501 46 residues pruned to eliminate duplicates Z: 23 47.496 2.379 0.879 0.914 1.000 0.955 CB 1.602 23 residues pruned to eliminate duplicates Z: 23 50.437 2.396 0.974 0.943 0.955 0.727 CB 1.651 23 residues pruned to eliminate duplicates Z: 28 57.882 2.256 1.279 0.933 1.000 0.741 CB 1.512 28 residues pruned to eliminate duplicates Z: 21 58.861 2.333 1.591 0.912 1.000 0.500 CB 1.543 21 residues pruned to eliminate duplicates Z: 25 38.997 2.255 0.646 0.907 0.958 0.750 CB 1.591 25 residues pruned to eliminate duplicates Z: 15 33.954 2.208 1.129 0.876 1.000 0.857 CB 1.403 15 residues pruned to eliminate duplicates Z: 24 55.034 2.370 1.014 0.919 1.000 0.913 CA 1.694 24 residues pruned to eliminate duplicates Z: 21 55.509 2.432 1.102 0.959 1.000 0.800 CB 1.665 21 residues pruned to eliminate duplicates Z: 28 58.160 2.335 1.178 0.961 1.000 0.815 CB 1.507 28 residues pruned to eliminate duplicates Z: 13 17.041 2.067 0.625 0.744 1.000 0.667 CB 1.177 13 residues pruned to eliminate duplicates Z: 13 12.644 2.035 0.134 0.767 1.000 0.750 CB 1.249 13 residues pruned to eliminate duplicates Z: 21 40.804 2.408 0.773 0.925 0.900 0.750 CB 1.666 21 residues pruned to eliminate duplicates Z: 24 55.372 2.364 1.190 0.938 1.000 0.826 CB 1.551 24 residues pruned to eliminate duplicates Z: 7 10.458 2.040 0.572 0.812 0.833 0.667 CA 1.218 7 residues pruned to eliminate duplicates Z: 13 17.873 2.122 0.697 0.726 1.000 0.667 CB 1.168 13 residues pruned to eliminate duplicates Z: 22 56.359 2.431 1.276 0.928 0.952 0.524 CB 1.635 22 residues pruned to eliminate duplicates Z: 6 9.696 2.109 0.412 0.817 0.800 0.600 CB 1.383 6 residues pruned to eliminate duplicates Z: 22 46.892 2.438 0.886 0.923 0.952 0.857 CB 1.641 22 residues pruned to eliminate duplicates Z: 24 38.256 2.314 0.508 0.941 1.000 0.870 CB 1.586 24 residues pruned to eliminate duplicates Z: 39 39.249 2.175 0.913 0.695 0.947 0.632 CB 1.352 39 residues pruned to eliminate duplicates Z: 35 25.100 2.096 0.753 0.363 0.882 0.647 CB 1.538 36 residues pruned to eliminate duplicates Z: 8 8.659 1.778 0.511 0.701 0.857 0.429 CA 1.183 8 residues pruned to eliminate duplicates Z: 13 16.428 2.098 0.602 0.721 0.917 0.583 CB 1.261 13 residues pruned to eliminate duplicates Z: 23 55.177 2.401 1.236 0.907 0.955 0.773 CB 1.630 23 residues pruned to eliminate duplicates Z: 27 45.285 2.262 0.734 0.941 1.000 0.962 CB 1.571 27 residues pruned to eliminate duplicates Z: 24 49.535 2.339 0.922 0.919 1.000 0.783 CB 1.619 24 residues pruned to eliminate duplicates Z: 24 45.716 2.346 1.106 0.902 0.913 0.696 CB 1.507 24 residues pruned to eliminate duplicates Z: 24 45.391 2.348 0.726 0.944 1.000 0.826 CB 1.618 24 residues pruned to eliminate duplicates Z: 8 11.769 2.075 0.409 0.866 1.000 0.714 CA 1.114 8 residues pruned to eliminate duplicates Z: 60 48.473 2.276 0.728 0.558 0.949 0.678 CB 1.599 60 residues pruned to eliminate duplicates Z: 9 12.655 2.023 0.559 0.863 1.000 0.875 CA 1.041 9 residues pruned to eliminate duplicates Z: 12 5.865 1.626 0.184 0.330 1.000 0.455 CB 1.107 12 residues pruned to eliminate duplicates Z: 23 48.831 2.396 0.830 0.952 1.000 0.909 CB 1.635 23 residues pruned to eliminate duplicates Z: 23 50.701 2.383 1.147 0.942 0.909 0.636 CB 1.612 23 residues pruned to eliminate duplicates Z: 151 82.808 2.283 0.871 0.626 0.927 0.633 CB 1.518 151 residues pruned to eliminate duplicates Z: 46 43.822 2.285 0.738 0.680 0.933 0.733 CB 1.494 46 residues pruned to eliminate duplicates Z: 12 14.476 1.822 0.390 0.902 1.000 0.727 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 27.223 2.397 0.738 0.932 1.000 0.909 CB 1.376 12 residues pruned to eliminate duplicates Z: 46 46.249 2.298 0.715 0.680 0.978 0.711 CB 1.517 46 residues pruned to eliminate duplicates Z: 152 82.443 2.258 0.853 0.627 0.940 0.695 CB 1.512 152 residues pruned to eliminate duplicates Z: 21 45.519 2.419 0.902 0.926 0.950 0.700 CB 1.633 21 residues pruned to eliminate duplicates Z: 8 11.965 2.133 0.283 0.761 1.000 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 30 43.756 2.156 0.800 0.922 1.000 0.862 CB 1.473 30 residues pruned to eliminate duplicates Z: 6 15.970 1.986 0.751 0.840 1.000 0.600 CA 1.533 6 residues pruned to eliminate duplicates Z: 17 19.774 1.893 0.552 0.882 0.938 0.688 CB 1.299 17 residues pruned to eliminate duplicates Z: 9 12.329 2.057 0.294 0.814 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 29 52.168 2.234 0.991 0.923 1.000 0.821 CB 1.558 29 residues pruned to eliminate duplicates Z: 7 5.805 1.681 0.438 0.683 0.667 0.667 CA 1.244 7 residues pruned to eliminate duplicates Z: 22 52.532 2.401 1.183 0.928 0.952 0.762 CB 1.609 22 residues pruned to eliminate duplicates Z: 9 9.480 2.016 -0.023 0.873 1.000 0.750 CB 1.239 9 residues pruned to eliminate duplicates Z: 16 33.816 2.326 0.934 0.884 0.933 0.467 CB 1.502 16 residues pruned to eliminate duplicates Z: 75 61.919 2.287 0.741 0.753 0.946 0.662 CB 1.525 75 residues pruned to eliminate duplicates Z: 151 84.927 2.273 0.886 0.631 0.947 0.687 CB 1.511 151 residues pruned to eliminate duplicates Z: 127 68.755 2.228 0.776 0.598 0.937 0.659 CB 1.505 127 residues pruned to eliminate duplicates Z: 25 49.781 2.238 1.176 0.917 0.958 0.667 CB 1.537 25 residues pruned to eliminate duplicates Z: 46 34.625 2.250 0.534 0.662 0.889 0.622 CB 1.448 46 residues pruned to eliminate duplicates Z: 26 53.148 2.313 1.181 0.942 0.960 0.520 CB 1.522 26 residues pruned to eliminate duplicates Z: 23 47.612 2.359 1.094 0.929 0.955 0.727 CB 1.506 23 residues pruned to eliminate duplicates Z: 108 65.886 2.238 0.835 0.592 0.944 0.673 CB 1.506 108 residues pruned to eliminate duplicates Z: 151 87.288 2.281 0.877 0.638 0.960 0.687 CB 1.524 151 residues pruned to eliminate duplicates Z: 23 34.283 2.193 0.592 0.911 1.000 0.864 CB 1.483 23 residues pruned to eliminate duplicates Z: 150 73.737 2.240 0.738 0.604 0.953 0.664 CB 1.475 150 residues pruned to eliminate duplicates Z: 76 58.351 2.308 0.691 0.718 0.933 0.720 CB 1.519 76 residues pruned to eliminate duplicates Z: 6 4.125 1.896 0.137 0.696 1.000 0.400 CB 0.715 6 residues pruned to eliminate duplicates Z: 130 74.070 2.255 0.859 0.654 0.922 0.705 CB 1.461 130 residues pruned to eliminate duplicates Z: 28 42.098 2.223 1.074 0.919 0.963 0.556 CB 1.286 28 residues pruned to eliminate duplicates Z: 152 80.732 2.278 0.790 0.623 0.940 0.662 CB 1.526 152 residues pruned to eliminate duplicates Z: 151 80.865 2.259 0.844 0.628 0.947 0.647 CB 1.484 151 residues pruned to eliminate duplicates Z: 8 9.511 1.825 0.584 0.540 1.000 0.571 CA 1.196 8 residues pruned to eliminate duplicates Z: 8 11.388 1.950 0.688 0.720 0.857 0.429 CB 1.251 8 residues pruned to eliminate duplicates Z: 46 47.837 2.274 0.882 0.682 0.933 0.689 CB 1.510 46 residues pruned to eliminate duplicates Z: 22 31.209 2.183 0.835 0.835 0.952 0.524 CB 1.337 22 residues pruned to eliminate duplicates Z: 6 7.978 1.839 0.186 0.709 1.000 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 14 13.310 2.056 0.378 0.390 0.923 0.462 CB 1.588 14 residues pruned to eliminate duplicates Z: 95 69.515 2.248 1.000 0.601 0.947 0.638 CB 1.530 95 residues pruned to eliminate duplicates Z: 27 40.449 2.283 0.723 0.933 1.000 0.808 CB 1.407 27 residues pruned to eliminate duplicates Z: 60 51.076 2.219 0.901 0.554 0.932 0.678 CB 1.604 59 residues pruned to eliminate duplicates Z: 68 54.691 2.257 0.916 0.521 0.955 0.612 CB 1.584 68 residues pruned to eliminate duplicates Z: 140 70.077 2.258 0.659 0.632 0.942 0.741 CB 1.488 140 residues pruned to eliminate duplicates Z: 155 85.184 2.267 0.871 0.627 0.955 0.708 CB 1.504 155 residues pruned to eliminate duplicates Z: 21 16.132 2.015 0.496 0.555 0.900 0.650 CB 1.260 21 residues pruned to eliminate duplicates Z: 32 51.516 2.189 1.052 0.829 0.968 0.774 CB 1.602 32 residues pruned to eliminate duplicates Z: 48 33.997 2.128 0.526 0.673 0.915 0.745 CB 1.423 48 residues pruned to eliminate duplicates Z: 10 6.508 1.746 0.952 0.415 0.667 0.333 CB 1.043 10 residues pruned to eliminate duplicates Z: 13 9.141 1.857 0.384 0.439 1.000 0.583 CB 1.093 13 residues pruned to eliminate duplicates Z: 152 81.346 2.266 0.775 0.635 0.947 0.689 CB 1.531 152 residues pruned to eliminate duplicates Z: 6 5.343 1.506 0.346 0.740 1.000 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 29 53.207 2.232 1.161 0.950 1.000 0.536 CB 1.438 29 residues pruned to eliminate duplicates Z: 22 52.027 2.370 1.270 0.949 0.952 0.524 CB 1.529 22 residues pruned to eliminate duplicates Z: 10 15.938 1.973 0.897 0.683 1.000 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 108 58.898 2.206 0.694 0.599 0.925 0.645 CB 1.499 108 residues pruned to eliminate duplicates Z: 44 37.022 2.205 0.945 0.624 0.907 0.558 CB 1.292 44 residues pruned to eliminate duplicates Z: 42 53.403 2.318 0.886 0.764 0.976 0.707 CB 1.547 42 residues pruned to eliminate duplicates Z: 54 51.220 2.290 0.906 0.580 0.906 0.698 CB 1.648 54 residues pruned to eliminate duplicates Z: 8 6.103 2.016 0.481 0.297 0.857 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 24 43.842 2.220 0.914 0.896 1.000 0.783 CB 1.541 24 residues pruned to eliminate duplicates Z: 21 30.802 2.237 0.897 0.422 1.000 0.700 CA 1.760 21 residues pruned to eliminate duplicates Z: 29 40.890 2.182 0.776 0.950 1.000 0.929 CB 1.376 29 residues pruned to eliminate duplicates Z: 6 4.317 1.563 0.078 0.699 0.800 0.600 CA 1.194 6 residues pruned to eliminate duplicates Z: 24 33.534 2.228 0.464 0.925 0.957 0.870 CB 1.574 24 residues pruned to eliminate duplicates Z: 46 45.911 2.231 1.103 0.626 0.933 0.511 CB 1.388 46 residues pruned to eliminate duplicates Z: 6 3.490 1.486 0.141 0.544 1.000 0.600 CA 0.882 6 residues pruned to eliminate duplicates Z: 78 55.470 2.230 0.783 0.674 0.948 0.766 CB 1.429 78 residues pruned to eliminate duplicates 6 1.589 1.350 0.450 0.359 0.800 0.600 CB 0.529 ? Z: 69 60.652 2.303 0.648 0.790 0.971 0.765 CB 1.547 69 residues pruned to eliminate duplicates Z: 6 4.183 1.672 0.725 0.399 1.000 0.400 CB 0.721 6 residues pruned to eliminate duplicates Z: 162 85.640 2.286 0.797 0.650 0.932 0.683 CB 1.533 162 residues pruned to eliminate duplicates Z: 14 11.547 2.001 0.468 0.400 0.923 0.615 CB 1.312 14 residues pruned to eliminate duplicates Z: 64 36.834 2.147 0.734 0.551 0.873 0.587 CB 1.358 64 residues pruned to eliminate duplicates Z: 32 29.660 2.197 0.721 0.369 1.000 0.645 CB 1.620 32 residues pruned to eliminate duplicates Z: 14 14.624 2.006 0.802 0.672 0.846 0.308 CB 1.131 14 residues pruned to eliminate duplicates Z: 35 43.532 2.210 0.974 0.707 0.941 0.706 CB 1.506 35 residues pruned to eliminate duplicates Z: 25 39.351 2.189 0.747 0.902 1.000 0.875 CB 1.498 25 residues pruned to eliminate duplicates Z: 16 25.082 2.282 0.388 0.822 0.933 0.733 CA 1.657 16 residues pruned to eliminate duplicates Z: 30 33.307 2.210 0.841 0.398 1.000 0.655 CB 1.693 30 residues pruned to eliminate duplicates Z: 126 72.168 2.253 0.928 0.590 0.920 0.656 CB 1.481 126 residues pruned to eliminate duplicates Z: 55 47.273 2.266 0.817 0.627 0.926 0.704 CB 1.497 55 residues pruned to eliminate duplicates Z: 66 53.081 2.255 0.921 0.652 0.892 0.692 CB 1.479 66 residues pruned to eliminate duplicates Z: 8 6.763 1.924 0.100 0.862 0.857 0.714 CA 1.035 8 residues pruned to eliminate duplicates Z: 51 63.131 2.322 1.055 0.602 1.000 0.660 CB 1.697 52 residues pruned to eliminate duplicates Z: 6 11.096 1.804 0.829 0.758 1.000 0.800 CA 1.196 6 residues pruned to eliminate duplicates 6 1.626 1.511 0.253 0.163 0.600 0.200 CA 0.965 ? Z: 79 59.079 2.225 0.975 0.546 0.974 0.603 CB 1.494 79 residues pruned to eliminate duplicates Z: 28 55.486 2.310 1.038 0.961 1.000 0.704 CB 1.552 28 residues pruned to eliminate duplicates Z: 28 57.568 2.307 1.289 0.956 1.000 0.741 CB 1.441 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 109 65.690 2.222 0.835 0.595 0.954 0.676 CB 1.483 109 residues pruned to eliminate duplicates Z: 151 79.119 2.286 0.769 0.625 0.940 0.727 CB 1.510 151 residues pruned to eliminate duplicates Z: 58 54.177 2.310 0.815 0.590 0.965 0.667 CB 1.628 58 residues pruned to eliminate duplicates Z: 153 80.889 2.266 0.822 0.631 0.934 0.671 CB 1.504 153 residues pruned to eliminate duplicates Z: 182 88.596 2.280 0.751 0.657 0.928 0.691 CB 1.536 182 residues pruned to eliminate duplicates Z: 7 7.545 1.900 0.556 0.526 0.833 0.833 CA 1.218 7 residues pruned to eliminate duplicates Z: 151 77.369 2.272 0.697 0.621 0.953 0.680 CB 1.533 151 residues pruned to eliminate duplicates Z: 107 62.511 2.261 0.763 0.596 0.915 0.736 CB 1.520 107 residues pruned to eliminate duplicates Z: 108 68.586 2.232 0.891 0.599 0.953 0.654 CB 1.500 108 residues pruned to eliminate duplicates Z: 66 47.590 2.228 0.734 0.541 0.938 0.631 CB 1.564 66 residues pruned to eliminate duplicates Z: 33 29.064 2.192 0.686 0.394 0.969 0.688 CB 1.605 33 residues pruned to eliminate duplicates Z: 183 91.012 2.273 0.816 0.647 0.945 0.681 CB 1.508 183 residues pruned to eliminate duplicates Z: 152 81.599 2.269 0.783 0.632 0.954 0.735 CB 1.520 152 residues pruned to eliminate duplicates Z: 60 49.392 2.267 0.762 0.575 0.932 0.593 CB 1.606 60 residues pruned to eliminate duplicates Z: 182 94.428 2.294 0.824 0.652 0.950 0.663 CB 1.532 182 residues pruned to eliminate duplicates Z: 6 19.299 2.111 0.986 0.817 1.000 0.400 CA 1.564 6 residues pruned to eliminate duplicates Z: 182 92.056 2.287 0.772 0.661 0.956 0.674 CB 1.522 182 residues pruned to eliminate duplicates Z: 51 56.266 2.343 0.885 0.602 0.960 0.760 CB 1.702 51 residues pruned to eliminate duplicates Z: 152 81.040 2.258 0.824 0.616 0.947 0.682 CB 1.516 152 residues pruned to eliminate duplicates Z: 107 67.769 2.258 0.800 0.609 0.953 0.689 CB 1.532 107 residues pruned to eliminate duplicates Z: 52 55.019 2.312 0.867 0.615 0.961 0.667 CB 1.667 52 residues pruned to eliminate duplicates Z: 110 63.665 2.224 0.770 0.583 0.954 0.697 CB 1.498 110 residues pruned to eliminate duplicates Z: 37 27.387 2.078 0.792 0.375 0.917 0.528 CB 1.527 37 residues pruned to eliminate duplicates Z: 107 68.711 2.259 0.849 0.605 0.934 0.698 CB 1.548 107 residues pruned to eliminate duplicates Z: 182 88.414 2.283 0.775 0.652 0.923 0.696 CB 1.526 182 residues pruned to eliminate duplicates Z: 141 67.331 2.247 0.682 0.616 0.900 0.650 CB 1.500 141 residues pruned to eliminate duplicates Z: 152 82.830 2.279 0.796 0.628 0.960 0.709 CB 1.521 152 residues pruned to eliminate duplicates Z: 107 68.037 2.255 0.875 0.610 0.934 0.764 CB 1.509 107 residues pruned to eliminate duplicates Z: 108 69.527 2.250 0.880 0.594 0.972 0.710 CB 1.494 108 residues pruned to eliminate duplicates Z: 84 55.597 2.234 0.787 0.648 0.904 0.639 CB 1.474 84 residues pruned to eliminate duplicates Z: 64 51.202 2.264 0.820 0.544 0.952 0.651 CB 1.574 64 residues pruned to eliminate duplicates Z: 61 55.183 2.277 0.863 0.555 1.000 0.583 CB 1.592 61 residues pruned to eliminate duplicates Z: 52 57.566 2.300 0.986 0.586 0.980 0.627 CB 1.658 52 residues pruned to eliminate duplicates Z: 62 54.354 2.276 0.892 0.570 0.934 0.689 CB 1.617 62 residues pruned to eliminate duplicates Z: 107 66.186 2.260 0.794 0.598 0.925 0.689 CB 1.562 107 residues pruned to eliminate duplicates Z: 183 97.440 2.288 0.856 0.651 0.962 0.687 CB 1.537 183 residues pruned to eliminate duplicates Z: 107 72.143 2.264 0.907 0.606 0.962 0.642 CB 1.525 107 residues pruned to eliminate duplicates Z: 107 69.325 2.261 0.894 0.598 0.934 0.651 CB 1.534 107 residues pruned to eliminate duplicates Z: 155 72.790 2.261 0.743 0.586 0.909 0.630 CB 1.508 155 residues pruned to eliminate duplicates Z: 62 52.785 2.251 0.948 0.540 0.934 0.639 CB 1.586 62 residues pruned to eliminate duplicates Z: 182 92.713 2.282 0.845 0.650 0.939 0.652 CB 1.515 182 residues pruned to eliminate duplicates Z: 109 69.067 2.251 0.849 0.602 0.954 0.639 CB 1.520 109 residues pruned to eliminate duplicates Z: 106 70.129 2.271 0.879 0.603 0.952 0.686 CB 1.527 106 residues pruned to eliminate duplicates Z: 59 53.101 2.266 0.879 0.582 0.948 0.690 CB 1.596 59 residues pruned to eliminate duplicates Z: 183 94.096 2.276 0.840 0.656 0.940 0.692 CB 1.532 183 residues pruned to eliminate duplicates Z: 151 81.583 2.275 0.807 0.622 0.953 0.693 CB 1.514 151 residues pruned to eliminate duplicates Z: 64 52.241 2.257 0.831 0.544 0.968 0.619 CB 1.574 64 residues pruned to eliminate duplicates Z: 106 71.636 2.275 0.951 0.609 0.933 0.581 CB 1.522 106 residues pruned to eliminate duplicates Z: 107 71.453 2.253 0.955 0.597 0.934 0.670 CB 1.538 107 residues pruned to eliminate duplicates Z: 183 87.428 2.280 0.725 0.653 0.940 0.659 CB 1.521 183 residues pruned to eliminate duplicates Z: 183 94.677 2.281 0.845 0.654 0.945 0.703 CB 1.530 183 residues pruned to eliminate duplicates Z: 108 66.441 2.241 0.835 0.598 0.935 0.673 CB 1.522 108 residues pruned to eliminate duplicates Z: 107 72.759 2.262 0.937 0.616 0.953 0.745 CB 1.516 107 residues pruned to eliminate duplicates Z: 46 40.468 2.159 0.950 0.597 0.911 0.489 CB 1.433 46 residues pruned to eliminate duplicates Z: 56 46.768 2.197 0.910 0.640 0.964 0.745 CB 1.368 56 residues pruned to eliminate duplicates Z: 108 73.456 2.249 0.970 0.606 0.963 0.626 CB 1.506 108 residues pruned to eliminate duplicates Z: 152 81.098 2.277 0.817 0.625 0.934 0.675 CB 1.519 152 residues pruned to eliminate duplicates Z: 167 86.701 2.296 0.805 0.623 0.934 0.651 CB 1.548 167 residues pruned to eliminate duplicates Z: 167 91.523 2.285 0.866 0.679 0.940 0.669 CB 1.504 167 residues pruned to eliminate duplicates Z: 182 95.076 2.276 0.868 0.652 0.950 0.674 CB 1.519 182 residues pruned to eliminate duplicates Z: 107 69.285 2.256 0.893 0.604 0.934 0.679 CB 1.529 107 residues pruned to eliminate duplicates Z: 152 84.541 2.272 0.851 0.628 0.947 0.709 CB 1.531 152 residues pruned to eliminate duplicates Z: 107 67.386 2.245 0.806 0.609 0.972 0.679 CB 1.498 107 residues pruned to eliminate duplicates Z: 150 80.190 2.287 0.844 0.609 0.913 0.664 CB 1.539 150 residues pruned to eliminate duplicates Z: 142 83.577 2.285 0.875 0.625 0.950 0.695 CB 1.537 142 residues pruned to eliminate duplicates Z: 66 41.772 2.178 0.805 0.564 0.908 0.662 CB 1.365 66 residues pruned to eliminate duplicates Z: 183 93.172 2.273 0.840 0.655 0.951 0.681 CB 1.503 183 residues pruned to eliminate duplicates Z: 152 86.136 2.268 0.870 0.619 0.967 0.656 CB 1.528 152 residues pruned to eliminate duplicates Z: 153 83.539 2.270 0.848 0.619 0.954 0.645 CB 1.513 153 residues pruned to eliminate duplicates Z: 106 72.429 2.275 0.940 0.602 0.952 0.667 CB 1.526 106 residues pruned to eliminate duplicates Z: 107 73.120 2.271 0.945 0.605 0.962 0.623 CB 1.513 107 residues pruned to eliminate duplicates Z: 143 80.416 2.260 0.863 0.618 0.951 0.648 CB 1.508 143 residues pruned to eliminate duplicates Z: 182 94.396 2.278 0.910 0.646 0.934 0.635 CB 1.506 182 residues pruned to eliminate duplicates Z: 106 73.264 2.273 0.986 0.606 0.952 0.619 CB 1.503 106 residues pruned to eliminate duplicates Z: 151 80.387 2.269 0.795 0.620 0.953 0.633 CB 1.510 151 residues pruned to eliminate duplicates Z: 106 71.804 2.269 1.028 0.598 0.924 0.571 CB 1.502 106 residues pruned to eliminate duplicates Z: 153 75.200 2.249 0.763 0.613 0.921 0.553 CB 1.500 153 residues pruned to eliminate duplicates Z: 109 69.239 2.254 0.892 0.594 0.954 0.556 CB 1.498 109 residues pruned to eliminate duplicates Z: 152 88.337 2.273 0.928 0.625 0.954 0.629 CB 1.528 152 residues pruned to eliminate duplicates Z: 182 95.148 2.284 0.872 0.656 0.956 0.691 CB 1.497 182 residues pruned to eliminate duplicates Z: 109 72.466 2.232 0.992 0.598 0.954 0.556 CB 1.498 109 residues pruned to eliminate duplicates Z: 182 100.570 2.290 0.954 0.663 0.956 0.646 CB 1.503 183 residues pruned to eliminate duplicates Z: 22 55.576 2.379 1.296 0.935 1.000 0.810 CB 1.547 22 residues pruned to eliminate duplicates Z: 154 90.344 2.265 0.972 0.704 0.935 0.627 CB 1.453 154 residues pruned to eliminate duplicates Z: 107 76.930 2.246 1.018 0.628 0.972 0.689 CB 1.504 107 residues pruned to eliminate duplicates Z: 106 69.071 2.254 0.887 0.605 0.943 0.657 CB 1.521 106 residues pruned to eliminate duplicates Z: 154 80.695 2.275 0.871 0.603 0.928 0.608 CB 1.497 154 residues pruned to eliminate duplicates Z: 106 74.592 2.263 0.996 0.613 0.962 0.590 CB 1.505 106 residues pruned to eliminate duplicates Z: 151 84.534 2.278 0.869 0.629 0.953 0.613 CB 1.507 151 residues pruned to eliminate duplicates Z: 106 74.643 2.270 1.003 0.613 0.962 0.610 CB 1.497 106 residues pruned to eliminate duplicates Z: 18 18.491 2.045 0.620 0.638 1.000 0.471 CB 1.189 18 residues pruned to eliminate duplicates Z: 151 85.452 2.274 0.931 0.623 0.947 0.600 CB 1.494 151 residues pruned to eliminate duplicates Z: 7 11.454 1.842 0.359 0.718 1.000 0.833 CB 1.535 7 residues pruned to eliminate duplicates Z: 106 72.308 2.263 0.966 0.603 0.952 0.600 CB 1.509 106 residues pruned to eliminate duplicates Z: 6 6.217 1.597 0.163 0.858 1.000 1.000 CA 1.103 6 residues pruned to eliminate duplicates Z: 20 15.365 2.091 0.646 0.550 0.842 0.632 CB 1.158 20 residues pruned to eliminate duplicates Z: 107 72.913 2.272 0.935 0.622 0.953 0.698 CB 1.507 107 residues pruned to eliminate duplicates Z: 98 63.797 2.261 0.743 0.680 0.938 0.722 CB 1.484 98 residues pruned to eliminate duplicates Z: 120 66.707 2.239 0.871 0.563 0.933 0.538 CB 1.472 120 residues pruned to eliminate duplicates Z: 108 68.736 2.248 0.985 0.590 0.916 0.561 CB 1.491 108 residues pruned to eliminate duplicates Z: 45 47.161 2.209 1.062 0.708 0.955 0.591 CB 1.353 45 residues pruned to eliminate duplicates Z: 152 85.308 2.288 0.899 0.616 0.947 0.636 CB 1.511 152 residues pruned to eliminate duplicates Z: 23 19.903 2.020 0.591 0.547 0.909 0.591 CB 1.387 23 residues pruned to eliminate duplicates Z: 152 82.544 2.273 0.837 0.630 0.960 0.596 CB 1.483 152 residues pruned to eliminate duplicates Z: 153 86.950 2.283 0.904 0.625 0.961 0.612 CB 1.502 153 residues pruned to eliminate duplicates Z: 171 88.540 2.289 0.825 0.638 0.935 0.624 CB 1.527 171 residues pruned to eliminate duplicates Z: 35 19.314 2.012 0.520 0.435 0.853 0.618 CB 1.358 35 residues pruned to eliminate duplicates Z: 69 44.567 2.191 0.662 0.620 0.926 0.721 CB 1.430 69 residues pruned to eliminate duplicates Z: 46 40.858 2.292 0.529 0.671 0.956 0.733 CB 1.554 46 residues pruned to eliminate duplicates Z: 152 85.417 2.285 0.863 0.622 0.960 0.669 CB 1.515 152 residues pruned to eliminate duplicates Z: 65 44.345 2.227 0.580 0.631 0.922 0.688 CB 1.510 65 residues pruned to eliminate duplicates Z: 68 63.884 2.326 0.937 0.697 0.955 0.701 CB 1.515 68 residues pruned to eliminate duplicates Z: 73 62.512 2.303 0.721 0.758 0.958 0.778 CB 1.542 73 residues pruned to eliminate duplicates Z: 65 46.261 2.240 0.732 0.631 0.906 0.656 CB 1.454 65 residues pruned to eliminate duplicates Z: 43 42.103 2.251 0.614 0.678 0.976 0.619 CB 1.556 43 residues pruned to eliminate duplicates Z: 76 65.092 2.312 0.827 0.724 0.947 0.680 CB 1.535 76 residues pruned to eliminate duplicates Z: 25 41.460 2.344 0.610 0.891 1.000 0.833 CB 1.612 25 residues pruned to eliminate duplicates Z: 46 42.656 2.300 0.629 0.676 0.956 0.711 CB 1.510 46 residues pruned to eliminate duplicates Z: 152 86.968 2.286 0.895 0.632 0.967 0.616 CB 1.493 152 residues pruned to eliminate duplicates Z: 46 45.916 2.302 0.747 0.678 0.956 0.689 CB 1.512 46 residues pruned to eliminate duplicates Z: 42 50.450 2.321 0.818 0.730 0.976 0.732 CB 1.556 42 residues pruned to eliminate duplicates Z: 46 50.048 2.309 0.873 0.677 0.956 0.667 CB 1.534 46 residues pruned to eliminate duplicates Z: 45 44.143 2.314 0.683 0.673 0.955 0.727 CB 1.526 45 residues pruned to eliminate duplicates Z: 47 47.062 2.278 0.827 0.648 0.978 0.587 CB 1.485 47 residues pruned to eliminate duplicates Z: 151 84.730 2.274 0.945 0.621 0.947 0.613 CB 1.474 151 residues pruned to eliminate duplicates Z: 76 69.103 2.328 0.874 0.737 0.960 0.667 CB 1.540 76 residues pruned to eliminate duplicates Z: 34 46.587 2.334 0.940 0.745 0.939 0.697 CB 1.532 34 residues pruned to eliminate duplicates Z: 172 94.070 2.301 0.912 0.643 0.953 0.632 CB 1.501 172 residues pruned to eliminate duplicates Z: 152 88.479 2.284 0.926 0.633 0.967 0.662 CB 1.494 152 residues pruned to eliminate duplicates Z: 65 57.062 2.334 0.937 0.662 0.906 0.578 CB 1.499 65 residues pruned to eliminate duplicates Z: 46 52.830 2.325 0.920 0.679 0.978 0.689 CB 1.530 46 residues pruned to eliminate duplicates Z: 46 49.213 2.309 0.858 0.687 0.956 0.689 CB 1.507 46 residues pruned to eliminate duplicates Z: 48 43.647 2.261 0.790 0.646 0.957 0.638 CB 1.435 48 residues pruned to eliminate duplicates Z: 43 42.707 2.295 0.754 0.705 0.929 0.595 CB 1.462 43 residues pruned to eliminate duplicates Z: 157 85.945 2.279 0.953 0.608 0.936 0.603 CB 1.491 157 residues pruned to eliminate duplicates Z: 24 56.478 2.356 1.186 0.955 1.000 0.783 CB 1.571 24 residues pruned to eliminate duplicates Z: 46 46.915 2.291 0.887 0.675 0.933 0.533 CB 1.476 46 residues pruned to eliminate duplicates Z: 152 85.704 2.267 0.928 0.622 0.954 0.662 CB 1.492 152 residues pruned to eliminate duplicates Z: 45 50.962 2.319 0.896 0.681 0.955 0.568 CB 1.551 45 residues pruned to eliminate duplicates Z: 182 99.021 2.289 0.937 0.659 0.945 0.663 CB 1.516 182 residues pruned to eliminate duplicates Z: 11 13.922 1.942 0.681 0.681 0.900 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 45 49.527 2.312 0.937 0.671 0.932 0.636 CB 1.528 45 residues pruned to eliminate duplicates Z: 49 43.567 2.283 0.830 0.630 0.917 0.625 CB 1.454 49 residues pruned to eliminate duplicates Z: 46 51.040 2.299 0.871 0.682 0.978 0.711 CB 1.531 46 residues pruned to eliminate duplicates Z: 152 89.469 2.276 0.954 0.634 0.954 0.649 CB 1.514 152 residues pruned to eliminate duplicates Z: 76 68.384 2.319 0.911 0.733 0.947 0.627 CB 1.527 76 residues pruned to eliminate duplicates Z: 76 66.942 2.302 0.911 0.749 0.933 0.720 CB 1.507 76 residues pruned to eliminate duplicates Z: 152 88.280 2.283 0.932 0.637 0.954 0.669 CB 1.502 152 residues pruned to eliminate duplicates Z: 77 65.321 2.299 0.844 0.733 0.947 0.750 CB 1.514 77 residues pruned to eliminate duplicates Z: 73 68.205 2.317 0.901 0.759 0.944 0.653 CB 1.535 73 residues pruned to eliminate duplicates Z: 76 66.364 2.312 0.870 0.741 0.947 0.747 CB 1.508 76 residues pruned to eliminate duplicates Z: 76 69.406 2.289 0.926 0.747 0.960 0.707 CB 1.519 76 residues pruned to eliminate duplicates Z: 31 53.884 2.315 1.036 0.850 0.967 0.800 CB 1.599 31 residues pruned to eliminate duplicates Z: 76 68.767 2.294 0.915 0.744 0.960 0.667 CB 1.513 76 residues pruned to eliminate duplicates Z: 76 67.740 2.301 0.925 0.742 0.947 0.707 CB 1.501 76 residues pruned to eliminate duplicates Z: 78 65.054 2.269 0.850 0.730 0.948 0.779 CB 1.515 78 residues pruned to eliminate duplicates Z: 18 46.172 2.468 1.150 0.727 1.000 0.706 CA 1.720 18 residues pruned to eliminate duplicates Z: 29 54.067 2.355 0.916 0.904 0.964 0.821 CB 1.673 29 residues pruned to eliminate duplicates Z: 64 62.908 2.346 0.945 0.700 0.952 0.651 CB 1.520 64 residues pruned to eliminate duplicates Z: 26 39.695 2.287 1.001 0.716 0.880 0.640 CB 1.622 26 residues pruned to eliminate duplicates Z: 76 69.458 2.316 0.927 0.741 0.947 0.653 CB 1.530 76 residues pruned to eliminate duplicates Z: 31 48.618 2.313 0.984 0.831 0.933 0.700 CB 1.557 31 residues pruned to eliminate duplicates Z: 33 50.105 2.259 0.974 0.799 0.938 0.688 CB 1.632 33 residues pruned to eliminate duplicates Z: 77 67.294 2.305 0.871 0.733 0.947 0.632 CB 1.532 77 residues pruned to eliminate duplicates Z: 32 49.508 2.245 0.998 0.807 1.000 0.742 CB 1.517 32 residues pruned to eliminate duplicates Z: 44 43.877 2.245 0.750 0.738 0.930 0.651 CB 1.478 44 residues pruned to eliminate duplicates Z: 30 54.284 2.328 1.066 0.860 0.966 0.759 CB 1.596 30 residues pruned to eliminate duplicates Z: 101 65.795 2.255 0.815 0.692 0.930 0.650 CB 1.450 101 residues pruned to eliminate duplicates Z: 30 53.656 2.323 1.091 0.857 0.966 0.690 CB 1.566 30 residues pruned to eliminate duplicates Z: 30 56.876 2.326 1.192 0.862 0.966 0.690 CB 1.575 30 residues pruned to eliminate duplicates Z: 73 71.854 2.313 1.007 0.772 0.958 0.653 CB 1.496 73 residues pruned to eliminate duplicates Z: 30 54.710 2.276 1.110 0.869 1.000 0.483 CB 1.546 30 residues pruned to eliminate duplicates Z: 30 62.973 2.316 1.302 0.877 1.000 0.483 CB 1.592 30 residues pruned to eliminate duplicates Z: 28 55.716 2.309 1.264 0.953 1.000 0.630 CB 1.411 28 residues pruned to eliminate duplicates Z: 16 27.337 2.052 0.859 0.804 1.000 0.600 CB 1.418 16 residues pruned to eliminate duplicates Z: 14 30.410 2.162 0.896 0.922 1.000 0.846 CB 1.448 14 residues pruned to eliminate duplicates Z: 16 28.622 2.144 1.054 0.912 0.867 0.667 CB 1.371 16 residues pruned to eliminate duplicates Z: 77 70.502 2.300 0.946 0.732 0.974 0.618 CB 1.506 77 residues pruned to eliminate duplicates Z: 76 70.770 2.310 1.005 0.737 0.947 0.573 CB 1.506 76 residues pruned to eliminate duplicates Z: 182 102.070 2.292 0.966 0.664 0.961 0.602 CB 1.505 182 residues pruned to eliminate duplicates Z: 29 58.632 2.268 1.258 0.950 1.000 0.714 CB 1.493 28 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 183 CC for partial structure against native data = 45.94 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.474, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.656, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.684, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.695, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1221 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 50.699 2.353 1.172 0.867 0.917 0.792 CB 1.615 B: 22 56.435 2.434 1.318 0.921 0.905 0.524 CB 1.698 25 residues pruned to eliminate duplicates C: 25 54.556 2.347 1.225 0.873 0.958 0.667 CB 1.622 22 residues pruned to eliminate duplicates D: 23 53.131 2.418 1.151 0.918 0.955 0.591 CB 1.610 23 residues pruned to eliminate duplicates E: 14 37.795 2.250 1.091 0.927 1.000 0.923 CB 1.562 F: 24 50.443 2.372 0.950 0.938 1.000 0.783 CB 1.581 G: 22 47.825 2.378 1.241 0.930 0.952 0.571 CB 1.438 H: 24 34.117 2.306 0.465 0.904 0.957 0.696 CB 1.568 24 residues pruned to eliminate duplicates I: 29 49.233 2.247 0.957 0.927 0.964 0.821 CA 1.538 16 residues pruned to eliminate duplicates J: 22 46.199 2.377 0.911 0.935 0.952 0.810 CB 1.624 22 residues pruned to eliminate duplicates K: 22 37.312 2.222 0.776 0.932 0.952 0.952 CB 1.513 21 residues pruned to eliminate duplicates L: 21 54.730 2.435 1.389 0.948 0.950 0.850 CB 1.530 22 residues pruned to eliminate duplicates M: 29 56.071 2.258 1.206 0.951 1.000 0.536 CB 1.466 28 residues pruned to eliminate duplicates N: 28 46.896 2.246 0.867 0.949 1.000 0.852 CB 1.485 28 residues pruned to eliminate duplicates O: 22 49.457 2.346 1.102 0.944 1.000 0.619 CB 1.517 23 residues pruned to eliminate duplicates P: 24 46.448 2.372 0.876 0.935 0.957 0.870 CB 1.585 24 residues pruned to eliminate duplicates Q: 19 43.699 2.430 0.928 0.894 0.944 0.778 CB 1.669 19 residues pruned to eliminate duplicates R: 21 52.226 2.355 1.313 0.942 1.000 0.400 CB 1.488 21 residues pruned to eliminate duplicates S: 23 46.968 2.377 0.773 0.943 1.000 0.773 CB 1.647 24 residues pruned to eliminate duplicates T: 8 13.057 1.980 0.614 0.734 1.000 0.429 CA 1.251 U: 30 41.158 2.178 0.711 0.929 1.000 0.931 CB 1.434 30 residues pruned to eliminate duplicates V: 23 49.943 2.391 1.020 0.899 0.955 0.545 CB 1.651 23 residues pruned to eliminate duplicates W: 45 49.529 2.326 0.829 0.689 0.955 0.682 CB 1.546 23 residues pruned to eliminate duplicates X: 24 50.495 2.347 1.184 0.896 0.913 0.696 CB 1.612 24 residues pruned to eliminate duplicates Y: 29 52.029 2.243 1.075 0.957 1.000 0.786 CB 1.450 29 residues pruned to eliminate duplicates Z: 23 57.196 2.413 1.109 0.948 1.000 0.864 CB 1.654 23 residues pruned to eliminate duplicates Z: 24 54.695 2.364 1.189 0.960 1.000 0.739 CB 1.509 24 residues pruned to eliminate duplicates Z: 6 6.020 1.513 0.377 0.712 1.000 0.400 CB 1.066 6 residues pruned to eliminate duplicates Z: 25 47.324 2.344 1.045 0.866 0.958 0.583 CB 1.539 25 residues pruned to eliminate duplicates Z: 22 47.589 2.408 0.965 0.908 0.952 0.810 CB 1.636 22 residues pruned to eliminate duplicates Z: 14 28.768 2.196 0.734 0.932 1.000 0.923 CB 1.464 14 residues pruned to eliminate duplicates Z: 23 49.510 2.305 1.122 0.913 1.000 0.636 CB 1.527 23 residues pruned to eliminate duplicates Z: 23 48.657 2.259 1.281 0.887 0.955 0.455 CB 1.521 23 residues pruned to eliminate duplicates Z: 22 51.638 2.341 1.335 0.910 0.952 0.524 CB 1.534 22 residues pruned to eliminate duplicates Z: 23 37.188 2.252 0.556 0.943 1.000 0.818 CB 1.568 22 residues pruned to eliminate duplicates Z: 28 57.313 2.291 1.246 0.944 1.000 0.704 CB 1.485 28 residues pruned to eliminate duplicates Z: 29 49.273 2.267 0.937 0.936 1.000 0.714 CB 1.477 29 residues pruned to eliminate duplicates Z: 24 53.097 2.385 1.079 0.891 0.957 0.565 CB 1.677 24 residues pruned to eliminate duplicates Z: 24 48.842 2.357 0.974 0.905 0.957 0.783 CB 1.629 24 residues pruned to eliminate duplicates Z: 28 49.753 2.323 0.880 0.940 1.000 0.926 CB 1.523 28 residues pruned to eliminate duplicates Z: 23 52.926 2.280 1.082 0.942 1.000 0.636 CB 1.649 23 residues pruned to eliminate duplicates Z: 24 45.902 2.361 0.659 0.942 1.000 0.783 CB 1.694 24 residues pruned to eliminate duplicates Z: 21 42.018 2.374 0.787 0.929 1.000 0.800 CB 1.550 21 residues pruned to eliminate duplicates Z: 23 48.976 2.393 0.948 0.925 0.955 0.818 CB 1.646 23 residues pruned to eliminate duplicates Z: 29 45.527 2.262 0.766 0.946 1.000 0.821 CB 1.489 29 residues pruned to eliminate duplicates Z: 75 49.504 2.232 0.641 0.675 0.919 0.716 CB 1.454 75 residues pruned to eliminate duplicates Z: 23 51.359 2.395 1.010 0.942 0.955 0.909 CB 1.652 23 residues pruned to eliminate duplicates Z: 23 50.608 2.331 1.197 0.926 1.000 0.636 CB 1.477 23 residues pruned to eliminate duplicates Z: 23 52.455 2.300 1.207 0.946 1.000 0.909 CB 1.524 23 residues pruned to eliminate duplicates Z: 21 47.956 2.373 1.066 0.922 0.950 0.850 CB 1.619 21 residues pruned to eliminate duplicates Z: 22 47.036 2.347 1.114 0.920 0.952 0.524 CB 1.530 22 residues pruned to eliminate duplicates Z: 24 47.974 2.364 0.819 0.933 1.000 0.826 CB 1.624 24 residues pruned to eliminate duplicates Z: 24 50.253 2.370 1.065 0.950 0.957 0.826 CB 1.543 24 residues pruned to eliminate duplicates Z: 24 42.162 2.357 0.706 0.913 0.957 0.652 CB 1.617 24 residues pruned to eliminate duplicates Z: 25 31.425 2.228 0.462 0.925 0.958 0.833 CB 1.442 25 residues pruned to eliminate duplicates Z: 23 43.230 2.372 0.698 0.949 0.955 0.864 CB 1.654 23 residues pruned to eliminate duplicates Z: 24 41.819 2.328 0.593 0.924 1.000 0.957 CB 1.651 24 residues pruned to eliminate duplicates Z: 22 43.441 2.408 0.830 0.899 1.000 0.857 CB 1.538 22 residues pruned to eliminate duplicates Z: 9 9.354 2.021 -0.081 0.869 1.000 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 29 56.494 2.260 1.206 0.938 1.000 0.786 CB 1.489 28 residues pruned to eliminate duplicates Z: 22 52.815 2.425 1.090 0.953 0.952 0.810 CB 1.643 22 residues pruned to eliminate duplicates Z: 25 39.603 2.219 0.642 0.915 1.000 0.958 CB 1.568 25 residues pruned to eliminate duplicates Z: 14 36.780 2.456 0.874 0.913 1.000 0.846 CB 1.569 14 residues pruned to eliminate duplicates Z: 8 14.134 2.196 0.693 0.906 1.000 1.000 CB 1.022 Z: 23 53.020 2.320 1.189 0.946 1.000 0.909 CB 1.539 23 residues pruned to eliminate duplicates Z: 24 46.287 2.389 0.945 0.881 0.957 0.870 CB 1.573 24 residues pruned to eliminate duplicates Z: 76 72.472 2.329 0.965 0.747 0.960 0.720 CB 1.527 74 residues pruned to eliminate duplicates Z: 26 37.038 2.174 0.965 0.861 0.920 0.400 CB 1.385 26 residues pruned to eliminate duplicates Z: 9 11.483 2.128 0.435 0.735 1.000 0.875 CB 1.077 9 residues pruned to eliminate duplicates Z: 151 81.747 2.287 0.794 0.623 0.960 0.653 CB 1.510 108 residues pruned to eliminate duplicates Z: 23 55.593 2.356 1.297 0.914 0.955 0.545 CB 1.623 23 residues pruned to eliminate duplicates Z: 22 59.741 2.432 1.249 0.948 1.000 0.857 CB 1.646 22 residues pruned to eliminate duplicates Z: 8 16.662 2.192 0.803 0.899 1.000 1.000 CB 1.139 8 residues pruned to eliminate duplicates Z: 9 19.026 2.187 0.858 0.919 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 23 47.379 2.326 0.856 0.909 1.000 0.818 CB 1.660 23 residues pruned to eliminate duplicates Z: 28 45.523 2.292 0.745 0.939 1.000 1.000 CB 1.523 28 residues pruned to eliminate duplicates Z: 23 44.061 2.329 1.011 0.869 0.955 0.727 CB 1.534 23 residues pruned to eliminate duplicates Z: 6 13.862 2.262 0.396 0.771 1.000 0.600 CA 1.545 6 residues pruned to eliminate duplicates Z: 9 12.359 2.030 0.248 0.907 1.000 1.000 CA 1.226 9 residues pruned to eliminate duplicates Z: 23 47.031 2.308 0.934 0.937 0.955 0.864 CB 1.637 23 residues pruned to eliminate duplicates Z: 22 61.431 2.469 1.236 0.951 1.000 0.667 CB 1.673 22 residues pruned to eliminate duplicates Z: 15 22.833 2.161 0.658 0.881 1.000 0.786 CB 1.233 15 residues pruned to eliminate duplicates Z: 15 25.657 2.235 1.026 0.919 0.929 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 17 44.067 2.443 0.925 0.936 1.000 0.750 CB 1.632 17 residues pruned to eliminate duplicates Z: 23 35.438 2.279 0.470 0.921 1.000 0.818 CB 1.587 23 residues pruned to eliminate duplicates Z: 8 7.364 1.882 0.472 0.744 0.714 0.714 CA 1.130 8 residues pruned to eliminate duplicates Z: 30 49.790 2.195 1.292 0.940 0.931 0.517 CB 1.371 29 residues pruned to eliminate duplicates Z: 37 39.922 2.323 0.663 0.691 0.917 0.806 CB 1.577 37 residues pruned to eliminate duplicates Z: 22 44.728 2.418 0.856 0.921 0.952 0.857 CB 1.607 22 residues pruned to eliminate duplicates Z: 33 28.615 2.144 0.574 0.699 0.906 0.656 CB 1.380 33 residues pruned to eliminate duplicates Z: 22 52.532 2.323 1.319 0.936 0.952 0.476 CB 1.556 22 residues pruned to eliminate duplicates Z: 14 41.119 2.430 1.255 0.941 1.000 0.769 CB 1.443 14 residues pruned to eliminate duplicates Z: 8 13.100 2.123 0.300 0.895 1.000 0.714 CA 1.287 8 residues pruned to eliminate duplicates Z: 31 29.643 2.173 0.650 0.424 1.000 0.800 CB 1.633 31 residues pruned to eliminate duplicates Z: 108 66.537 2.244 0.817 0.613 0.925 0.645 CB 1.533 108 residues pruned to eliminate duplicates Z: 28 42.090 2.240 0.858 0.935 1.000 0.778 CB 1.357 28 residues pruned to eliminate duplicates Z: 28 45.442 2.207 0.949 0.886 0.963 0.926 CB 1.523 28 residues pruned to eliminate duplicates Z: 10 12.163 1.912 0.256 0.902 1.000 0.889 CA 1.204 10 residues pruned to eliminate duplicates Z: 15 11.274 1.901 0.691 0.674 0.786 0.357 CB 1.016 15 residues pruned to eliminate duplicates Z: 90 61.278 2.256 0.746 0.609 0.955 0.618 CB 1.558 90 residues pruned to eliminate duplicates Z: 17 19.774 1.983 0.516 0.861 1.000 0.750 CB 1.208 17 residues pruned to eliminate duplicates Z: 21 48.850 2.370 1.209 0.939 0.950 0.800 CB 1.526 21 residues pruned to eliminate duplicates Z: 20 33.947 2.095 0.844 0.914 1.000 0.737 CB 1.426 20 residues pruned to eliminate duplicates Z: 24 46.366 2.359 0.948 0.914 0.957 0.652 CB 1.556 24 residues pruned to eliminate duplicates Z: 24 57.119 2.303 1.361 0.921 1.000 0.522 CB 1.542 24 residues pruned to eliminate duplicates Z: 6 14.673 2.000 1.023 0.674 1.000 0.600 CB 1.381 6 residues pruned to eliminate duplicates Z: 46 48.210 2.307 0.751 0.690 0.978 0.778 CB 1.529 46 residues pruned to eliminate duplicates Z: 8 11.913 2.079 0.336 0.896 1.000 0.714 CA 1.161 8 residues pruned to eliminate duplicates Z: 152 79.211 2.266 0.738 0.631 0.960 0.728 CB 1.508 152 residues pruned to eliminate duplicates Z: 44 46.715 2.326 0.791 0.682 0.930 0.767 CB 1.555 44 residues pruned to eliminate duplicates Z: 6 6.605 1.725 0.237 0.783 1.000 0.600 CB 1.079 6 residues pruned to eliminate duplicates Z: 152 78.041 2.270 0.766 0.620 0.934 0.623 CB 1.515 152 residues pruned to eliminate duplicates Z: 150 80.970 2.257 0.850 0.639 0.940 0.644 CB 1.484 150 residues pruned to eliminate duplicates Z: 15 18.078 2.108 0.534 0.847 0.786 0.500 CB 1.411 15 residues pruned to eliminate duplicates Z: 17 36.377 2.353 0.694 0.916 1.000 0.875 CB 1.611 17 residues pruned to eliminate duplicates Z: 32 27.408 2.223 0.640 0.379 0.935 0.613 CB 1.641 32 residues pruned to eliminate duplicates Z: 7 7.807 2.095 -0.159 0.901 1.000 0.833 CB 1.291 7 residues pruned to eliminate duplicates Z: 20 25.069 2.037 0.504 0.823 0.947 0.895 CB 1.497 20 residues pruned to eliminate duplicates Z: 8 9.805 2.005 0.467 0.701 0.857 0.429 CA 1.225 8 residues pruned to eliminate duplicates Z: 152 82.247 2.270 0.794 0.632 0.947 0.709 CB 1.533 152 residues pruned to eliminate duplicates Z: 107 60.082 2.208 0.713 0.608 0.943 0.745 CB 1.476 107 residues pruned to eliminate duplicates Z: 7 5.127 1.869 0.468 0.547 0.667 0.333 CB 1.092 7 residues pruned to eliminate duplicates Z: 93 71.582 2.292 0.943 0.609 0.978 0.674 CB 1.546 94 residues pruned to eliminate duplicates Z: 25 37.074 2.188 0.819 0.899 1.000 0.917 CB 1.360 25 residues pruned to eliminate duplicates Z: 24 51.257 2.368 1.107 0.954 0.957 0.739 CB 1.540 24 residues pruned to eliminate duplicates Z: 28 46.506 2.276 1.029 0.949 0.963 0.556 CB 1.390 28 residues pruned to eliminate duplicates Z: 95 70.094 2.261 0.932 0.619 0.957 0.628 CB 1.546 94 residues pruned to eliminate duplicates Z: 181 94.690 2.286 0.859 0.653 0.956 0.700 CB 1.507 181 residues pruned to eliminate duplicates Z: 23 52.808 2.382 1.018 0.958 1.000 0.773 CB 1.606 23 residues pruned to eliminate duplicates Z: 8 8.136 1.754 0.349 0.582 1.000 0.714 CA 1.201 8 residues pruned to eliminate duplicates Z: 108 71.000 2.230 0.932 0.615 0.963 0.645 CB 1.484 108 residues pruned to eliminate duplicates Z: 181 90.979 2.271 0.806 0.657 0.950 0.733 CB 1.504 181 residues pruned to eliminate duplicates Z: 7 4.244 1.663 0.082 0.720 0.667 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 24 40.542 2.328 0.524 0.934 1.000 0.783 CB 1.662 24 residues pruned to eliminate duplicates Z: 152 87.106 2.273 0.926 0.638 0.954 0.642 CB 1.492 152 residues pruned to eliminate duplicates Z: 28 50.625 2.223 1.135 0.936 0.963 0.630 CB 1.485 28 residues pruned to eliminate duplicates Z: 46 41.299 2.291 0.579 0.682 0.956 0.689 CB 1.506 46 residues pruned to eliminate duplicates Z: 108 65.672 2.221 0.905 0.590 0.916 0.607 CB 1.503 108 residues pruned to eliminate duplicates Z: 6 7.038 1.759 0.061 0.824 1.000 0.800 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 8.614 1.673 0.550 0.684 1.000 1.000 CB 1.255 6 residues pruned to eliminate duplicates Z: 24 51.358 2.368 1.137 0.897 0.957 0.478 CB 1.583 24 residues pruned to eliminate duplicates Z: 29 58.297 2.300 1.058 0.912 1.000 0.786 CB 1.649 29 residues pruned to eliminate duplicates Z: 7 5.306 1.315 1.223 0.398 0.833 0.667 C 0.990 7 residues pruned to eliminate duplicates Z: 22 49.012 2.370 1.199 0.950 0.952 0.476 CB 1.486 22 residues pruned to eliminate duplicates Z: 23 52.199 2.349 1.174 0.941 0.955 0.636 CB 1.584 23 residues pruned to eliminate duplicates Z: 55 57.629 2.301 0.905 0.584 1.000 0.685 CB 1.651 55 residues pruned to eliminate duplicates Z: 18 52.580 2.473 1.300 0.819 1.000 0.706 CB 1.699 18 residues pruned to eliminate duplicates Z: 7 3.774 1.490 0.231 0.767 0.667 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 11.604 1.886 0.402 0.876 1.000 0.833 CB 1.302 7 residues pruned to eliminate duplicates Z: 24 32.130 2.157 0.531 0.914 1.000 0.826 CB 1.434 24 residues pruned to eliminate duplicates Z: 23 44.763 2.343 1.007 0.872 0.955 0.591 CB 1.550 23 residues pruned to eliminate duplicates Z: 9 11.855 2.063 0.243 0.824 1.000 0.875 CB 1.234 9 residues pruned to eliminate duplicates Z: 22 51.115 2.393 1.234 0.954 0.905 0.857 CB 1.586 22 residues pruned to eliminate duplicates Z: 18 37.958 2.057 1.282 0.914 1.000 0.765 CB 1.387 18 residues pruned to eliminate duplicates Z: 8 7.568 1.806 0.013 0.761 1.000 0.857 CB 1.240 8 residues pruned to eliminate duplicates Z: 19 20.527 2.238 0.637 0.452 0.944 0.611 CB 1.469 19 residues pruned to eliminate duplicates Z: 6 5.311 1.698 0.060 0.582 1.000 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 28 41.981 2.255 0.702 0.873 0.963 0.963 CA 1.593 28 residues pruned to eliminate duplicates Z: 36 43.472 2.337 0.667 0.773 0.943 0.686 CB 1.572 36 residues pruned to eliminate duplicates Z: 16 35.585 2.301 1.188 0.842 0.933 0.600 CB 1.456 16 residues pruned to eliminate duplicates Z: 108 64.185 2.235 0.802 0.601 0.935 0.654 CB 1.498 108 residues pruned to eliminate duplicates Z: 13 6.696 1.685 0.562 0.407 0.750 0.417 CA 1.079 13 residues pruned to eliminate duplicates Z: 175 92.528 2.275 0.838 0.672 0.943 0.713 CB 1.519 175 residues pruned to eliminate duplicates Z: 182 91.222 2.268 0.783 0.663 0.939 0.663 CB 1.534 182 residues pruned to eliminate duplicates Z: 33 36.045 2.247 0.671 0.688 0.969 0.781 CB 1.474 33 residues pruned to eliminate duplicates Z: 141 73.494 2.264 0.668 0.657 0.943 0.714 CB 1.508 141 residues pruned to eliminate duplicates Z: 16 20.599 2.122 1.384 0.872 0.733 0.267 CB 1.045 16 residues pruned to eliminate duplicates Z: 106 64.639 2.250 0.772 0.607 0.943 0.724 CB 1.515 106 residues pruned to eliminate duplicates 6 1.903 1.407 0.239 0.359 0.800 0.400 C 0.710 ? Z: 80 58.844 2.282 0.676 0.685 0.962 0.696 CB 1.518 80 residues pruned to eliminate duplicates Z: 54 44.758 2.244 0.870 0.645 0.925 0.566 CB 1.384 54 residues pruned to eliminate duplicates Z: 87 66.529 2.261 0.989 0.605 0.930 0.570 CB 1.552 88 residues pruned to eliminate duplicates Z: 20 24.598 2.129 0.774 0.411 1.000 0.632 CB 1.639 19 residues pruned to eliminate duplicates Z: 7 12.906 1.720 0.984 0.731 1.000 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 52 56.877 2.283 0.923 0.602 1.000 0.529 CB 1.646 52 residues pruned to eliminate duplicates Z: 15 22.596 2.021 0.798 0.887 0.929 0.643 CB 1.291 15 residues pruned to eliminate duplicates Z: 28 45.441 2.240 1.104 0.940 1.000 0.407 CB 1.289 28 residues pruned to eliminate duplicates Z: 21 40.598 2.237 1.223 0.898 0.950 0.450 CB 1.375 21 residues pruned to eliminate duplicates Z: 14 16.464 1.919 0.499 0.752 1.000 0.846 CB 1.267 14 residues pruned to eliminate duplicates Z: 10 6.771 1.723 0.118 0.688 1.000 0.556 CB 0.986 10 residues pruned to eliminate duplicates Z: 19 22.728 2.086 1.012 0.547 0.833 0.333 CB 1.464 19 residues pruned to eliminate duplicates Z: 132 76.767 2.264 0.863 0.617 0.947 0.679 CB 1.504 132 residues pruned to eliminate duplicates Z: 23 47.597 2.272 1.150 0.937 0.955 0.545 CB 1.515 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.036 1.676 0.449 0.494 0.875 0.625 CA 1.010 9 residues pruned to eliminate duplicates Z: 151 78.441 2.282 0.730 0.625 0.933 0.660 CB 1.545 151 residues pruned to eliminate duplicates Z: 126 69.730 2.265 0.763 0.594 0.944 0.680 CB 1.512 126 residues pruned to eliminate duplicates Z: 66 47.749 2.238 0.722 0.533 0.938 0.646 CB 1.585 66 residues pruned to eliminate duplicates Z: 64 46.955 2.242 0.723 0.559 0.937 0.603 CB 1.544 64 residues pruned to eliminate duplicates Z: 59 52.191 2.289 0.824 0.577 0.966 0.707 CB 1.578 59 residues pruned to eliminate duplicates Z: 31 30.159 2.233 0.697 0.407 0.967 0.567 CB 1.657 31 residues pruned to eliminate duplicates Z: 184 87.338 2.267 0.757 0.649 0.929 0.661 CB 1.519 184 residues pruned to eliminate duplicates Z: 107 67.693 2.243 0.814 0.616 0.943 0.708 CB 1.535 107 residues pruned to eliminate duplicates Z: 64 49.163 2.236 0.828 0.544 0.937 0.556 CB 1.551 64 residues pruned to eliminate duplicates Z: 10 12.379 2.069 1.013 0.482 0.667 0.444 CB 1.514 10 residues pruned to eliminate duplicates Z: 183 92.791 2.284 0.802 0.663 0.951 0.714 CB 1.512 182 residues pruned to eliminate duplicates Z: 8 16.829 1.986 0.920 0.752 1.000 0.714 CA 1.333 8 residues pruned to eliminate duplicates Z: 108 69.448 2.224 0.831 0.607 0.981 0.766 CB 1.518 108 residues pruned to eliminate duplicates Z: 107 67.984 2.260 0.843 0.607 0.934 0.689 CB 1.534 107 residues pruned to eliminate duplicates Z: 51 53.029 2.320 0.839 0.604 0.960 0.720 CB 1.658 51 residues pruned to eliminate duplicates Z: 151 78.870 2.285 0.774 0.626 0.933 0.727 CB 1.511 151 residues pruned to eliminate duplicates Z: 63 48.947 2.257 0.725 0.554 0.935 0.694 CB 1.620 63 residues pruned to eliminate duplicates Z: 107 67.643 2.253 0.841 0.611 0.915 0.708 CB 1.558 107 residues pruned to eliminate duplicates Z: 107 68.334 2.251 0.787 0.610 0.962 0.698 CB 1.545 108 residues pruned to eliminate duplicates Z: 6 6.318 1.699 0.254 0.605 1.000 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 84 50.702 2.221 0.641 0.535 0.964 0.663 CB 1.531 84 residues pruned to eliminate duplicates Z: 117 62.620 2.228 0.799 0.572 0.914 0.664 CB 1.481 117 residues pruned to eliminate duplicates Z: 52 54.561 2.305 0.894 0.606 0.961 0.686 CB 1.647 52 residues pruned to eliminate duplicates Z: 108 66.154 2.231 0.845 0.607 0.944 0.710 CB 1.486 108 residues pruned to eliminate duplicates Z: 151 82.216 2.281 0.801 0.622 0.960 0.720 CB 1.518 151 residues pruned to eliminate duplicates Z: 108 62.202 2.221 0.818 0.571 0.935 0.654 CB 1.488 108 residues pruned to eliminate duplicates Z: 151 78.392 2.271 0.760 0.627 0.927 0.693 CB 1.534 151 residues pruned to eliminate duplicates Z: 64 51.425 2.259 0.842 0.547 0.952 0.667 CB 1.561 64 residues pruned to eliminate duplicates Z: 22 46.401 2.392 0.915 0.942 0.952 0.810 CB 1.610 22 residues pruned to eliminate duplicates Z: 108 65.534 2.247 0.796 0.604 0.935 0.710 CB 1.522 108 residues pruned to eliminate duplicates Z: 25 46.137 2.319 0.977 0.898 0.958 0.750 CB 1.534 25 residues pruned to eliminate duplicates Z: 153 78.500 2.261 0.779 0.619 0.941 0.658 CB 1.503 153 residues pruned to eliminate duplicates Z: 51 60.040 2.331 0.969 0.607 1.000 0.580 CB 1.671 51 residues pruned to eliminate duplicates Z: 151 81.917 2.289 0.796 0.626 0.953 0.693 CB 1.515 151 residues pruned to eliminate duplicates Z: 67 52.417 2.203 0.837 0.552 0.985 0.652 CB 1.538 67 residues pruned to eliminate duplicates Z: 52 56.813 2.294 0.940 0.619 0.961 0.667 CB 1.662 52 residues pruned to eliminate duplicates Z: 106 60.763 2.226 0.755 0.602 0.924 0.657 CB 1.491 106 residues pruned to eliminate duplicates Z: 151 81.415 2.282 0.812 0.624 0.940 0.627 CB 1.522 151 residues pruned to eliminate duplicates Z: 183 89.936 2.270 0.770 0.654 0.945 0.692 CB 1.521 183 residues pruned to eliminate duplicates Z: 183 90.713 2.273 0.788 0.655 0.945 0.681 CB 1.515 183 residues pruned to eliminate duplicates Z: 150 74.974 2.251 0.785 0.605 0.940 0.604 CB 1.472 150 residues pruned to eliminate duplicates Z: 92 70.519 2.287 0.945 0.595 0.989 0.703 CB 1.535 92 residues pruned to eliminate duplicates Z: 107 69.901 2.256 0.861 0.613 0.953 0.679 CB 1.526 107 residues pruned to eliminate duplicates Z: 106 68.479 2.260 0.828 0.608 0.952 0.600 CB 1.533 106 residues pruned to eliminate duplicates Z: 153 80.232 2.271 0.796 0.619 0.941 0.618 CB 1.516 153 residues pruned to eliminate duplicates Z: 152 78.053 2.264 0.735 0.622 0.947 0.669 CB 1.521 152 residues pruned to eliminate duplicates Z: 181 89.538 2.273 0.751 0.653 0.961 0.683 CB 1.512 181 residues pruned to eliminate duplicates Z: 182 91.700 2.283 0.797 0.652 0.956 0.702 CB 1.508 182 residues pruned to eliminate duplicates Z: 99 69.311 2.245 0.892 0.599 0.980 0.684 CB 1.531 99 residues pruned to eliminate duplicates Z: 65 53.241 2.219 0.883 0.564 0.969 0.594 CB 1.545 65 residues pruned to eliminate duplicates Z: 152 84.257 2.272 0.826 0.620 0.960 0.649 CB 1.537 152 residues pruned to eliminate duplicates Z: 8 7.987 1.752 0.515 0.625 0.857 0.714 CA 1.180 8 residues pruned to eliminate duplicates Z: 107 69.631 2.264 0.926 0.602 0.925 0.698 CB 1.522 107 residues pruned to eliminate duplicates Z: 152 82.636 2.269 0.874 0.621 0.934 0.616 CB 1.511 152 residues pruned to eliminate duplicates Z: 107 72.353 2.258 0.913 0.618 0.943 0.642 CB 1.543 107 residues pruned to eliminate duplicates Z: 108 70.949 2.266 0.913 0.610 0.935 0.673 CB 1.526 108 residues pruned to eliminate duplicates Z: 107 67.793 2.259 0.805 0.611 0.972 0.708 CB 1.495 107 residues pruned to eliminate duplicates Z: 131 74.005 2.255 0.740 0.689 0.946 0.708 CB 1.472 131 residues pruned to eliminate duplicates Z: 107 66.393 2.234 0.859 0.587 0.953 0.660 CB 1.499 107 residues pruned to eliminate duplicates Z: 107 70.948 2.254 0.910 0.608 0.953 0.689 CB 1.516 107 residues pruned to eliminate duplicates Z: 170 90.068 2.290 0.885 0.620 0.941 0.615 CB 1.522 170 residues pruned to eliminate duplicates Z: 108 70.434 2.251 0.889 0.617 0.935 0.682 CB 1.534 108 residues pruned to eliminate duplicates Z: 152 85.220 2.288 0.884 0.628 0.940 0.675 CB 1.518 152 residues pruned to eliminate duplicates Z: 120 69.571 2.238 0.865 0.576 0.950 0.639 CB 1.495 120 residues pruned to eliminate duplicates Z: 44 45.841 2.256 0.953 0.699 0.907 0.744 CB 1.460 44 residues pruned to eliminate duplicates Z: 46 44.803 2.187 1.015 0.691 0.933 0.600 CB 1.363 46 residues pruned to eliminate duplicates Z: 152 81.617 2.266 0.808 0.624 0.960 0.662 CB 1.502 152 residues pruned to eliminate duplicates Z: 152 83.845 2.261 0.922 0.615 0.934 0.616 CB 1.508 152 residues pruned to eliminate duplicates Z: 153 82.762 2.272 0.914 0.617 0.928 0.612 CB 1.491 153 residues pruned to eliminate duplicates Z: 110 71.016 2.264 0.947 0.592 0.954 0.624 CB 1.480 110 residues pruned to eliminate duplicates Z: 108 68.752 2.249 0.872 0.598 0.953 0.579 CB 1.509 107 residues pruned to eliminate duplicates Z: 23 47.054 2.293 1.320 0.923 0.955 0.455 CB 1.388 23 residues pruned to eliminate duplicates Z: 151 80.657 2.272 0.882 0.622 0.920 0.633 CB 1.492 151 residues pruned to eliminate duplicates Z: 41 46.497 2.188 1.067 0.754 0.950 0.550 CB 1.364 41 residues pruned to eliminate duplicates Z: 89 63.298 2.272 0.845 0.689 0.932 0.636 CB 1.453 89 residues pruned to eliminate duplicates Z: 34 35.398 2.158 0.822 0.655 0.939 0.667 CB 1.443 34 residues pruned to eliminate duplicates Z: 114 70.863 2.243 0.976 0.566 0.947 0.619 CB 1.489 114 residues pruned to eliminate duplicates Z: 155 81.667 2.263 0.875 0.614 0.935 0.597 CB 1.489 155 residues pruned to eliminate duplicates Z: 152 83.762 2.266 0.867 0.628 0.947 0.603 CB 1.508 152 residues pruned to eliminate duplicates Z: 142 80.168 2.273 0.873 0.635 0.929 0.652 CB 1.504 142 residues pruned to eliminate duplicates Z: 152 84.564 2.275 0.866 0.636 0.940 0.642 CB 1.518 152 residues pruned to eliminate duplicates Z: 151 82.158 2.278 0.858 0.619 0.940 0.647 CB 1.506 151 residues pruned to eliminate duplicates Z: 107 68.313 2.258 0.908 0.589 0.943 0.642 CB 1.499 107 residues pruned to eliminate duplicates Z: 110 67.570 2.253 0.861 0.582 0.954 0.569 CB 1.495 110 residues pruned to eliminate duplicates Z: 159 89.546 2.278 0.875 0.688 0.949 0.671 CB 1.478 159 residues pruned to eliminate duplicates Z: 183 100.983 2.295 0.908 0.662 0.962 0.703 CB 1.530 184 residues pruned to eliminate duplicates Z: 25 51.962 2.382 1.402 0.830 0.917 0.583 CB 1.520 25 residues pruned to eliminate duplicates Z: 107 71.806 2.252 0.941 0.606 0.962 0.623 CB 1.500 107 residues pruned to eliminate duplicates Z: 182 96.467 2.284 0.873 0.648 0.961 0.652 CB 1.518 182 residues pruned to eliminate duplicates Z: 32 17.619 2.037 0.557 0.443 0.903 0.548 CB 1.172 32 residues pruned to eliminate duplicates Z: 107 72.751 2.273 0.961 0.604 0.943 0.594 CB 1.522 107 residues pruned to eliminate duplicates Z: 153 85.007 2.284 0.867 0.627 0.954 0.632 CB 1.504 153 residues pruned to eliminate duplicates Z: 63 47.070 2.242 0.695 0.644 0.952 0.677 CB 1.446 63 residues pruned to eliminate duplicates Z: 43 37.264 2.115 0.934 0.709 0.881 0.429 CB 1.319 43 residues pruned to eliminate duplicates Z: 182 90.740 2.285 0.788 0.656 0.945 0.652 CB 1.511 182 residues pruned to eliminate duplicates Z: 8 10.020 2.202 0.456 0.867 0.857 0.857 CB 1.008 8 residues pruned to eliminate duplicates Z: 109 71.288 2.248 0.941 0.600 0.954 0.676 CB 1.499 109 residues pruned to eliminate duplicates Z: 108 67.783 2.246 0.899 0.590 0.944 0.673 CB 1.494 108 residues pruned to eliminate duplicates Z: 151 88.290 2.292 0.900 0.624 0.973 0.647 CB 1.514 151 residues pruned to eliminate duplicates Z: 152 79.746 2.277 0.829 0.627 0.921 0.636 CB 1.503 152 residues pruned to eliminate duplicates Z: 153 82.393 2.267 0.812 0.623 0.947 0.691 CB 1.529 153 residues pruned to eliminate duplicates Z: 152 80.675 2.270 0.793 0.621 0.960 0.603 CB 1.498 152 residues pruned to eliminate duplicates Z: 152 79.387 2.263 0.797 0.627 0.947 0.596 CB 1.488 152 residues pruned to eliminate duplicates Z: 178 84.904 2.252 0.781 0.630 0.949 0.638 CB 1.483 178 residues pruned to eliminate duplicates Z: 28 17.505 1.998 0.642 0.528 0.815 0.556 CB 1.226 28 residues pruned to eliminate duplicates Z: 151 83.174 2.277 0.851 0.633 0.947 0.680 CB 1.503 151 residues pruned to eliminate duplicates Z: 47 37.942 2.301 0.541 0.652 0.891 0.674 CB 1.536 47 residues pruned to eliminate duplicates Z: 153 82.353 2.269 0.875 0.620 0.947 0.618 CB 1.480 153 residues pruned to eliminate duplicates Z: 46 45.918 2.313 0.639 0.678 0.978 0.800 CB 1.568 46 residues pruned to eliminate duplicates Z: 67 41.445 2.221 0.574 0.624 0.909 0.742 CB 1.428 67 residues pruned to eliminate duplicates Z: 95 66.820 2.274 0.797 0.703 0.936 0.745 CB 1.497 95 residues pruned to eliminate duplicates Z: 79 61.966 2.291 0.742 0.718 0.949 0.705 CB 1.522 79 residues pruned to eliminate duplicates Z: 46 46.855 2.314 0.755 0.669 0.956 0.756 CB 1.540 46 residues pruned to eliminate duplicates Z: 76 60.341 2.311 0.671 0.730 0.947 0.733 CB 1.549 76 residues pruned to eliminate duplicates Z: 75 70.789 2.327 0.861 0.746 0.959 0.743 CB 1.589 76 residues pruned to eliminate duplicates Z: 25 51.268 2.339 1.081 0.874 0.958 0.875 CB 1.633 25 residues pruned to eliminate duplicates Z: 46 49.803 2.311 0.818 0.682 0.978 0.689 CB 1.528 46 residues pruned to eliminate duplicates Z: 154 85.177 2.272 0.911 0.623 0.948 0.660 CB 1.490 154 residues pruned to eliminate duplicates Z: 151 89.533 2.287 0.948 0.632 0.947 0.673 CB 1.531 151 residues pruned to eliminate duplicates Z: 152 83.094 2.249 0.871 0.631 0.960 0.642 CB 1.480 152 residues pruned to eliminate duplicates Z: 63 49.858 2.237 0.786 0.648 0.935 0.694 CB 1.476 63 residues pruned to eliminate duplicates Z: 45 51.855 2.338 0.823 0.695 0.977 0.727 CB 1.570 45 residues pruned to eliminate duplicates Z: 152 87.086 2.284 0.916 0.633 0.947 0.623 CB 1.508 152 residues pruned to eliminate duplicates Z: 46 50.925 2.329 0.829 0.674 0.978 0.622 CB 1.553 46 residues pruned to eliminate duplicates Z: 65 46.773 2.234 0.761 0.642 0.906 0.672 CB 1.436 65 residues pruned to eliminate duplicates Z: 46 49.828 2.314 0.830 0.689 0.956 0.733 CB 1.543 46 residues pruned to eliminate duplicates Z: 46 50.781 2.313 0.858 0.674 0.956 0.667 CB 1.569 46 residues pruned to eliminate duplicates Z: 76 69.948 2.325 0.903 0.728 0.960 0.653 CB 1.548 76 residues pruned to eliminate duplicates Z: 23 48.706 2.409 0.929 0.928 0.955 0.727 CB 1.640 23 residues pruned to eliminate duplicates Z: 65 62.550 2.259 0.908 0.746 0.938 0.641 CB 1.553 65 residues pruned to eliminate duplicates Z: 46 51.098 2.312 0.897 0.685 0.956 0.711 CB 1.533 46 residues pruned to eliminate duplicates Z: 46 48.053 2.311 0.802 0.679 0.956 0.644 CB 1.527 46 residues pruned to eliminate duplicates Z: 43 49.998 2.313 0.859 0.715 0.976 0.714 CB 1.512 43 residues pruned to eliminate duplicates Z: 45 43.448 2.317 0.755 0.663 0.909 0.636 CB 1.523 45 residues pruned to eliminate duplicates Z: 75 65.677 2.324 0.903 0.726 0.932 0.703 CB 1.510 75 residues pruned to eliminate duplicates Z: 48 45.847 2.270 0.821 0.647 0.936 0.638 CB 1.506 48 residues pruned to eliminate duplicates Z: 46 51.120 2.315 0.879 0.673 0.978 0.600 CB 1.528 46 residues pruned to eliminate duplicates Z: 77 69.138 2.319 0.911 0.736 0.934 0.737 CB 1.549 77 residues pruned to eliminate duplicates Z: 75 72.380 2.337 0.918 0.755 0.959 0.743 CB 1.559 75 residues pruned to eliminate duplicates Z: 47 50.832 2.305 0.939 0.681 0.957 0.630 CB 1.484 47 residues pruned to eliminate duplicates Z: 97 65.721 2.219 0.926 0.647 0.938 0.594 CB 1.459 97 residues pruned to eliminate duplicates Z: 46 50.970 2.313 0.888 0.699 0.956 0.667 CB 1.519 46 residues pruned to eliminate duplicates Z: 45 53.638 2.326 0.924 0.706 0.977 0.659 CB 1.533 45 residues pruned to eliminate duplicates Z: 95 68.596 2.272 0.844 0.708 0.957 0.702 CB 1.460 95 residues pruned to eliminate duplicates Z: 76 71.786 2.313 0.954 0.744 0.960 0.720 CB 1.535 76 residues pruned to eliminate duplicates Z: 183 101.478 2.283 0.940 0.663 0.962 0.637 CB 1.519 183 residues pruned to eliminate duplicates Z: 182 97.118 2.282 0.913 0.671 0.950 0.657 CB 1.486 182 residues pruned to eliminate duplicates Z: 153 87.832 2.266 0.956 0.634 0.947 0.625 CB 1.496 153 residues pruned to eliminate duplicates Z: 77 70.385 2.305 0.962 0.734 0.947 0.645 CB 1.527 77 residues pruned to eliminate duplicates Z: 30 51.133 2.342 0.843 0.864 0.966 0.793 CB 1.670 30 residues pruned to eliminate duplicates Z: 18 36.441 2.388 1.046 0.750 0.882 0.471 CB 1.640 18 residues pruned to eliminate duplicates Z: 21 40.262 2.452 0.856 0.831 0.950 0.650 CB 1.565 21 residues pruned to eliminate duplicates Z: 75 69.939 2.324 0.914 0.738 0.973 0.730 CB 1.517 75 residues pruned to eliminate duplicates Z: 182 101.791 2.295 0.955 0.661 0.967 0.663 CB 1.502 182 residues pruned to eliminate duplicates Z: 64 61.063 2.328 0.957 0.698 0.905 0.667 CB 1.557 64 residues pruned to eliminate duplicates Z: 32 52.134 2.308 1.121 0.816 0.935 0.710 CB 1.554 32 residues pruned to eliminate duplicates Z: 34 50.286 2.238 1.130 0.767 0.909 0.636 CB 1.594 34 residues pruned to eliminate duplicates Z: 77 67.632 2.312 0.946 0.734 0.921 0.592 CB 1.517 77 residues pruned to eliminate duplicates Z: 71 68.563 2.312 0.869 0.760 0.957 0.643 CB 1.573 71 residues pruned to eliminate duplicates Z: 31 49.759 2.322 0.875 0.833 0.967 0.700 CB 1.620 31 residues pruned to eliminate duplicates Z: 31 54.766 2.299 1.135 0.835 1.000 0.667 CB 1.525 31 residues pruned to eliminate duplicates Z: 28 50.978 2.312 0.984 0.952 1.000 0.778 CB 1.472 28 residues pruned to eliminate duplicates Z: 30 54.060 2.333 1.016 0.852 0.966 0.690 CB 1.636 30 residues pruned to eliminate duplicates Z: 33 46.875 2.251 1.136 0.795 0.875 0.594 CB 1.521 33 residues pruned to eliminate duplicates Z: 76 68.772 2.331 0.854 0.744 0.960 0.667 CB 1.538 76 residues pruned to eliminate duplicates Z: 31 49.025 2.308 1.172 0.844 0.900 0.500 CB 1.476 31 residues pruned to eliminate duplicates Z: 76 66.726 2.308 0.937 0.738 0.933 0.587 CB 1.492 76 residues pruned to eliminate duplicates Z: 76 71.327 2.328 1.001 0.747 0.933 0.640 CB 1.519 76 residues pruned to eliminate duplicates Z: 15 19.278 1.933 0.566 0.904 1.000 0.786 CB 1.213 15 residues pruned to eliminate duplicates Z: 19 29.195 2.054 1.162 0.822 0.889 0.667 CB 1.318 19 residues pruned to eliminate duplicates Z: 31 52.078 2.298 1.131 0.843 0.933 0.467 CB 1.548 30 residues pruned to eliminate duplicates Z: 29 53.090 2.281 1.168 0.941 0.964 0.679 CB 1.460 29 residues pruned to eliminate duplicates Z: 17 22.222 2.043 0.782 0.786 0.938 0.688 CB 1.266 17 residues pruned to eliminate duplicates Z: 182 100.400 2.290 0.913 0.664 0.967 0.613 CB 1.514 182 residues pruned to eliminate duplicates Z: 74 65.694 2.289 0.979 0.759 0.918 0.575 CB 1.469 74 residues pruned to eliminate duplicates Z: 76 69.577 2.299 1.036 0.747 0.907 0.640 CB 1.518 77 residues pruned to eliminate duplicates Z: 14 33.311 2.072 1.115 0.916 1.000 0.769 CB 1.489 13 residues pruned to eliminate duplicates Z: 29 59.840 2.244 1.445 0.953 1.000 0.750 CB 1.419 29 residues pruned to eliminate duplicates Z: 17 28.371 2.019 1.182 0.815 0.938 0.812 CA 1.306 17 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 183 CC for partial structure against native data = 45.77 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.652, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.693, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1247 peaks > 0.5 sigma used to seed fragment search Space for about 270 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 55.909 2.483 1.184 0.935 0.950 0.800 CB 1.691 B: 23 54.924 2.405 1.200 0.905 0.955 0.636 CB 1.650 21 residues pruned to eliminate duplicates C: 20 52.336 2.416 1.275 0.898 0.947 0.474 CB 1.650 19 residues pruned to eliminate duplicates D: 27 36.851 2.256 0.580 0.927 0.962 0.885 CB 1.478 E: 24 54.073 2.375 1.121 0.925 0.957 0.609 CB 1.642 23 residues pruned to eliminate duplicates F: 24 51.864 2.367 1.058 0.935 1.000 0.739 CB 1.546 G: 24 42.871 2.368 0.676 0.931 0.957 0.913 CB 1.646 24 residues pruned to eliminate duplicates H: 16 32.714 2.280 1.059 0.898 1.000 0.867 CB 1.287 15 residues pruned to eliminate duplicates I: 22 55.949 2.460 1.199 0.938 0.952 0.762 CB 1.648 24 residues pruned to eliminate duplicates J: 19 40.918 2.283 1.037 0.944 1.000 1.000 CB 1.436 K: 24 53.266 2.364 0.943 0.943 1.000 0.870 CB 1.677 24 residues pruned to eliminate duplicates L: 22 41.303 2.330 0.766 0.926 1.000 0.857 CB 1.536 18 residues pruned to eliminate duplicates M: 22 51.116 2.334 1.095 0.914 1.000 0.810 CB 1.613 22 residues pruned to eliminate duplicates N: 28 34.701 2.248 0.552 0.929 0.963 0.815 CB 1.391 28 residues pruned to eliminate duplicates O: 28 45.263 2.299 0.779 0.939 1.000 0.889 CB 1.479 28 residues pruned to eliminate duplicates P: 20 45.588 2.336 1.274 0.933 1.000 0.474 CB 1.373 21 residues pruned to eliminate duplicates Q: 24 38.853 2.364 0.632 0.884 0.957 0.783 CB 1.586 24 residues pruned to eliminate duplicates R: 22 51.769 2.371 1.108 0.931 1.000 0.714 CB 1.579 22 residues pruned to eliminate duplicates S: 7 10.218 1.908 0.527 0.626 0.833 0.500 C 1.527 T: 17 27.668 2.323 0.360 0.918 0.938 0.875 CB 1.647 17 residues pruned to eliminate duplicates U: 23 45.131 2.373 0.656 0.937 1.000 0.909 CB 1.704 23 residues pruned to eliminate duplicates V: 22 53.813 2.398 1.058 0.947 1.000 0.857 CB 1.644 23 residues pruned to eliminate duplicates W: 25 48.943 2.357 0.981 0.890 0.958 0.792 CB 1.606 25 residues pruned to eliminate duplicates X: 22 51.106 2.373 1.108 0.904 1.000 0.429 CB 1.588 22 residues pruned to eliminate duplicates Y: 44 48.549 2.318 0.793 0.697 0.977 0.674 CB 1.524 24 residues pruned to eliminate duplicates Z: 22 56.014 2.389 1.267 0.945 1.000 0.476 CB 1.562 22 residues pruned to eliminate duplicates Z: 28 56.741 2.362 1.181 0.950 0.963 0.667 CB 1.518 28 residues pruned to eliminate duplicates Z: 25 47.396 2.332 0.926 0.886 0.958 0.792 CB 1.621 25 residues pruned to eliminate duplicates Z: 28 53.841 2.307 1.134 0.943 1.000 0.667 CB 1.458 28 residues pruned to eliminate duplicates Z: 24 46.396 2.358 0.900 0.918 0.957 0.783 CB 1.593 24 residues pruned to eliminate duplicates Z: 22 49.626 2.359 1.236 0.918 0.952 0.238 CB 1.520 22 residues pruned to eliminate duplicates Z: 24 46.407 2.345 0.827 0.935 0.957 0.783 CB 1.645 24 residues pruned to eliminate duplicates Z: 23 53.758 2.415 1.175 0.870 0.955 0.455 CB 1.668 23 residues pruned to eliminate duplicates Z: 29 51.389 2.278 0.968 0.944 1.000 0.821 CB 1.500 29 residues pruned to eliminate duplicates Z: 28 45.706 2.252 0.754 0.955 1.000 1.000 CB 1.531 27 residues pruned to eliminate duplicates Z: 6 3.911 1.597 0.107 0.700 0.800 0.600 CA 1.030 6 residues pruned to eliminate duplicates Z: 24 51.504 2.367 0.895 0.936 1.000 0.870 CB 1.667 24 residues pruned to eliminate duplicates Z: 22 49.882 2.421 1.012 0.932 1.000 0.905 CB 1.560 22 residues pruned to eliminate duplicates Z: 22 25.707 2.289 0.214 0.938 0.952 0.952 CB 1.473 22 residues pruned to eliminate duplicates Z: 24 48.769 2.345 0.945 0.948 0.957 0.783 CB 1.610 24 residues pruned to eliminate duplicates Z: 14 33.578 2.398 0.823 0.917 1.000 0.769 CB 1.504 14 residues pruned to eliminate duplicates Z: 23 50.429 2.413 0.764 0.957 1.000 0.864 CB 1.733 23 residues pruned to eliminate duplicates Z: 21 52.815 2.397 1.203 0.910 0.950 0.600 CB 1.670 21 residues pruned to eliminate duplicates Z: 24 52.845 2.374 1.000 0.941 1.000 0.783 CB 1.610 24 residues pruned to eliminate duplicates Z: 29 44.207 2.254 0.842 0.928 0.964 0.893 CB 1.462 29 residues pruned to eliminate duplicates Z: 24 50.427 2.388 0.865 0.946 1.000 0.826 CB 1.632 24 residues pruned to eliminate duplicates Z: 24 38.518 2.342 0.500 0.935 1.000 0.913 CB 1.593 24 residues pruned to eliminate duplicates Z: 29 48.976 2.238 1.053 0.948 1.000 0.679 CB 1.391 29 residues pruned to eliminate duplicates Z: 18 36.302 2.314 0.964 0.892 0.941 0.765 CB 1.478 18 residues pruned to eliminate duplicates Z: 23 42.460 2.346 0.908 0.905 0.909 0.682 CB 1.583 23 residues pruned to eliminate duplicates Z: 23 40.329 2.387 0.713 0.905 0.955 0.773 CB 1.568 23 residues pruned to eliminate duplicates Z: 23 57.208 2.394 1.193 0.944 1.000 0.773 CB 1.608 33 residues pruned to eliminate duplicates Z: 24 46.723 2.274 0.829 0.933 1.000 0.913 CB 1.635 24 residues pruned to eliminate duplicates Z: 28 39.672 2.309 0.552 0.951 1.000 0.926 CB 1.469 28 residues pruned to eliminate duplicates Z: 21 33.423 2.222 0.922 0.852 0.900 0.700 CB 1.438 21 residues pruned to eliminate duplicates Z: 24 40.747 2.266 0.689 0.919 0.957 0.870 CB 1.635 24 residues pruned to eliminate duplicates Z: 25 47.116 2.276 0.771 0.936 1.000 0.875 CB 1.662 25 residues pruned to eliminate duplicates Z: 48 38.798 2.246 0.568 0.642 0.957 0.702 CB 1.471 48 residues pruned to eliminate duplicates Z: 152 83.888 2.286 0.841 0.627 0.947 0.642 CB 1.520 85 residues pruned to eliminate duplicates Z: 153 79.429 2.262 0.827 0.604 0.947 0.559 CB 1.490 153 residues pruned to eliminate duplicates Z: 19 30.697 2.195 0.903 0.894 0.889 0.667 CB 1.398 19 residues pruned to eliminate duplicates Z: 24 39.557 2.350 0.666 0.887 0.957 0.826 CB 1.588 24 residues pruned to eliminate duplicates Z: 24 50.652 2.367 1.078 0.885 0.957 0.609 CB 1.621 24 residues pruned to eliminate duplicates Z: 23 56.402 2.413 1.088 0.958 1.000 0.818 CB 1.638 23 residues pruned to eliminate duplicates Z: 46 51.267 2.296 0.905 0.683 0.978 0.733 CB 1.510 46 residues pruned to eliminate duplicates Z: 21 40.495 2.416 0.732 0.921 0.950 0.750 CB 1.604 21 residues pruned to eliminate duplicates Z: 19 39.837 2.340 0.901 0.927 1.000 0.778 CB 1.479 19 residues pruned to eliminate duplicates Z: 24 42.691 2.358 0.785 0.890 0.957 0.739 CB 1.590 24 residues pruned to eliminate duplicates Z: 24 47.993 2.352 0.876 0.948 1.000 0.826 CB 1.566 24 residues pruned to eliminate duplicates Z: 9 14.858 2.059 0.621 0.921 1.000 1.000 CB 1.108 9 residues pruned to eliminate duplicates Z: 18 39.714 2.252 1.343 0.897 0.941 0.588 CB 1.389 18 residues pruned to eliminate duplicates Z: 19 36.024 2.285 0.891 0.833 0.944 0.778 CB 1.561 19 residues pruned to eliminate duplicates Z: 24 53.062 2.393 1.105 0.948 0.957 0.783 CB 1.585 24 residues pruned to eliminate duplicates Z: 22 55.636 2.383 1.195 0.960 1.000 0.762 CB 1.589 22 residues pruned to eliminate duplicates Z: 24 31.105 2.289 0.250 0.928 0.957 0.826 CB 1.660 24 residues pruned to eliminate duplicates Z: 9 7.782 2.038 -0.098 0.870 1.000 0.750 CB 1.092 9 residues pruned to eliminate duplicates Z: 14 14.131 2.050 0.604 0.650 0.923 0.615 CB 1.123 14 residues pruned to eliminate duplicates Z: 9 14.294 2.165 0.747 0.895 0.875 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 21 44.469 2.347 1.261 0.939 0.950 0.550 CB 1.371 21 residues pruned to eliminate duplicates Z: 24 52.033 2.371 1.194 0.916 0.957 0.652 CB 1.540 24 residues pruned to eliminate duplicates Z: 15 31.087 2.334 0.719 0.914 1.000 0.929 CB 1.465 15 residues pruned to eliminate duplicates Z: 7 11.393 2.017 0.455 0.813 1.000 0.500 CA 1.208 7 residues pruned to eliminate duplicates Z: 24 41.756 2.353 0.703 0.940 0.957 0.739 CB 1.577 24 residues pruned to eliminate duplicates Z: 8 11.879 2.213 0.417 0.889 1.000 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 27 59.409 2.316 1.270 0.952 1.000 0.654 CB 1.526 28 residues pruned to eliminate duplicates Z: 19 43.476 2.356 1.243 0.887 0.944 0.389 CB 1.481 19 residues pruned to eliminate duplicates Z: 45 45.620 2.328 0.693 0.686 0.955 0.727 CB 1.541 45 residues pruned to eliminate duplicates Z: 24 53.757 2.356 1.113 0.955 1.000 0.870 CB 1.547 24 residues pruned to eliminate duplicates Z: 21 52.014 2.392 1.225 0.940 1.000 0.450 CB 1.517 21 residues pruned to eliminate duplicates Z: 21 53.995 2.464 1.178 0.945 0.950 0.750 CB 1.639 21 residues pruned to eliminate duplicates Z: 47 37.863 2.206 0.549 0.659 0.957 0.761 CB 1.474 47 residues pruned to eliminate duplicates Z: 9 12.867 2.033 0.336 0.830 1.000 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 183 92.926 2.277 0.883 0.639 0.929 0.621 CB 1.518 180 residues pruned to eliminate duplicates Z: 28 48.314 2.318 0.866 0.920 1.000 0.852 CB 1.514 28 residues pruned to eliminate duplicates Z: 14 25.061 2.276 0.346 0.915 1.000 0.923 CB 1.603 14 residues pruned to eliminate duplicates Z: 10 7.887 1.743 0.498 0.537 0.778 0.556 CA 1.248 10 residues pruned to eliminate duplicates Z: 29 58.546 2.230 1.358 0.951 0.964 0.607 CB 1.504 29 residues pruned to eliminate duplicates Z: 24 43.180 2.367 0.621 0.924 1.000 0.783 CB 1.649 24 residues pruned to eliminate duplicates Z: 23 43.883 2.301 1.030 0.943 0.955 0.773 CB 1.454 23 residues pruned to eliminate duplicates Z: 21 61.266 2.456 1.451 0.943 0.950 0.550 CB 1.661 21 residues pruned to eliminate duplicates Z: 28 37.922 2.170 0.687 0.927 1.000 0.963 CB 1.397 28 residues pruned to eliminate duplicates Z: 153 76.822 2.248 0.698 0.628 0.954 0.691 CB 1.518 153 residues pruned to eliminate duplicates Z: 19 34.497 2.085 1.100 0.916 1.000 0.667 CB 1.312 19 residues pruned to eliminate duplicates Z: 11 27.480 2.219 1.078 0.861 0.900 0.800 CB 1.539 11 residues pruned to eliminate duplicates Z: 40 29.253 2.212 0.692 0.436 0.872 0.538 CB 1.534 40 residues pruned to eliminate duplicates Z: 30 24.136 2.178 0.651 0.332 0.897 0.724 CB 1.671 30 residues pruned to eliminate duplicates Z: 28 38.406 2.236 0.598 0.917 1.000 0.889 CB 1.460 28 residues pruned to eliminate duplicates Z: 8 10.985 2.177 0.085 0.854 1.000 0.857 CB 1.299 8 residues pruned to eliminate duplicates Z: 13 13.887 2.035 0.423 0.742 0.917 0.417 CB 1.216 13 residues pruned to eliminate duplicates Z: 29 44.123 2.240 0.948 0.943 0.964 0.714 CB 1.373 29 residues pruned to eliminate duplicates Z: 106 70.260 2.272 0.893 0.609 0.952 0.619 CB 1.509 106 residues pruned to eliminate duplicates Z: 143 74.783 2.260 0.713 0.625 0.937 0.676 CB 1.538 143 residues pruned to eliminate duplicates Z: 9 10.906 2.066 0.120 0.860 1.000 0.875 CA 1.226 9 residues pruned to eliminate duplicates Z: 22 56.897 2.401 1.337 0.942 0.952 0.429 CB 1.611 22 residues pruned to eliminate duplicates Z: 7 5.501 1.545 0.240 0.818 0.833 0.500 CA 1.067 7 residues pruned to eliminate duplicates Z: 107 67.380 2.252 0.754 0.607 0.972 0.783 CB 1.540 107 residues pruned to eliminate duplicates Z: 28 22.921 2.157 0.649 0.357 0.926 0.593 CB 1.564 28 residues pruned to eliminate duplicates Z: 9 11.852 2.082 0.352 0.892 1.000 0.875 CA 1.069 9 residues pruned to eliminate duplicates Z: 28 52.324 2.301 1.240 0.935 1.000 0.556 CB 1.361 28 residues pruned to eliminate duplicates Z: 7 10.912 2.188 -0.032 0.895 1.000 0.833 CA 1.508 7 residues pruned to eliminate duplicates Z: 152 81.412 2.281 0.767 0.633 0.947 0.709 CB 1.533 151 residues pruned to eliminate duplicates Z: 6 4.765 1.806 0.007 0.691 0.800 0.800 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 6.341 1.658 0.393 0.706 0.833 0.833 CA 1.115 7 residues pruned to eliminate duplicates Z: 23 51.843 2.364 1.199 0.950 0.955 0.591 CB 1.536 23 residues pruned to eliminate duplicates Z: 24 41.759 2.295 0.952 0.936 0.957 0.870 CB 1.415 24 residues pruned to eliminate duplicates Z: 23 41.423 2.313 0.612 0.912 1.000 0.818 CA 1.677 23 residues pruned to eliminate duplicates Z: 29 46.919 2.266 0.865 0.947 1.000 0.893 CB 1.450 29 residues pruned to eliminate duplicates Z: 109 69.428 2.243 0.871 0.606 0.944 0.685 CB 1.524 110 residues pruned to eliminate duplicates Z: 6 6.828 1.816 0.205 0.725 0.800 0.600 CB 1.424 6 residues pruned to eliminate duplicates Z: 14 16.504 2.150 0.691 0.376 0.923 0.769 CB 1.556 14 residues pruned to eliminate duplicates Z: 7 12.641 1.862 0.708 0.633 1.000 1.000 CB 1.432 7 residues pruned to eliminate duplicates Z: 151 84.006 2.276 0.784 0.630 0.967 0.720 CB 1.546 151 residues pruned to eliminate duplicates Z: 24 58.480 2.370 1.200 0.962 1.000 0.696 CB 1.599 24 residues pruned to eliminate duplicates Z: 96 66.787 2.257 0.953 0.588 0.937 0.579 CB 1.525 96 residues pruned to eliminate duplicates Z: 144 78.431 2.252 0.857 0.630 0.937 0.699 CB 1.481 144 residues pruned to eliminate duplicates Z: 23 56.751 2.398 1.269 0.955 0.955 0.727 CB 1.601 23 residues pruned to eliminate duplicates Z: 6 2.109 1.618 0.909 0.139 0.600 0.200 CA 0.796 Z: 19 17.313 1.894 0.626 0.655 0.944 0.444 CB 1.215 19 residues pruned to eliminate duplicates Z: 68 56.701 2.228 0.938 0.549 0.985 0.627 CB 1.552 68 residues pruned to eliminate duplicates Z: 13 8.203 1.777 0.522 0.371 0.833 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 56 55.249 2.265 0.845 0.600 1.000 0.636 CB 1.621 56 residues pruned to eliminate duplicates Z: 22 40.880 2.327 1.086 0.915 0.905 0.333 CB 1.436 22 residues pruned to eliminate duplicates Z: 13 12.257 2.061 0.192 0.436 1.000 0.500 CB 1.540 13 residues pruned to eliminate duplicates Z: 9 2.791 1.721 0.037 0.383 0.625 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 79 54.073 2.235 0.728 0.674 0.936 0.692 CB 1.443 79 residues pruned to eliminate duplicates Z: 51 40.587 2.291 0.566 0.627 0.940 0.700 CB 1.510 51 residues pruned to eliminate duplicates Z: 6 8.258 1.618 0.420 0.712 1.000 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 77 66.347 2.277 0.834 0.729 0.947 0.711 CB 1.565 77 residues pruned to eliminate duplicates Z: 86 62.638 2.245 0.995 0.669 0.918 0.494 CB 1.414 86 residues pruned to eliminate duplicates Z: 45 47.460 2.279 0.870 0.675 0.955 0.636 CB 1.498 45 residues pruned to eliminate duplicates Z: 19 24.491 2.215 0.788 0.399 1.000 0.722 CB 1.620 19 residues pruned to eliminate duplicates Z: 86 55.162 2.199 0.762 0.637 0.918 0.718 CB 1.480 86 residues pruned to eliminate duplicates Z: 24 42.295 2.300 0.778 0.916 1.000 0.652 CB 1.524 24 residues pruned to eliminate duplicates Z: 6 9.105 1.736 0.459 0.775 1.000 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 19 26.666 2.171 0.420 0.904 1.000 0.778 CB 1.452 19 residues pruned to eliminate duplicates Z: 171 94.342 2.299 0.900 0.642 0.953 0.676 CB 1.522 171 residues pruned to eliminate duplicates Z: 20 21.965 2.102 0.567 0.487 0.947 0.789 CB 1.636 20 residues pruned to eliminate duplicates Z: 87 56.012 2.242 0.767 0.591 0.907 0.651 CB 1.541 87 residues pruned to eliminate duplicates Z: 71 37.907 2.107 0.769 0.537 0.886 0.629 CB 1.323 71 residues pruned to eliminate duplicates Z: 73 54.135 2.269 0.875 0.531 0.944 0.653 CB 1.540 73 residues pruned to eliminate duplicates Z: 37 31.571 2.152 0.695 0.444 0.972 0.639 CB 1.572 37 residues pruned to eliminate duplicates Z: 41 36.790 2.223 0.505 0.746 0.925 0.775 CB 1.509 41 residues pruned to eliminate duplicates Z: 9 11.845 2.182 0.636 0.780 0.875 0.875 CB 1.048 9 residues pruned to eliminate duplicates Z: 70 60.957 2.358 0.654 0.765 0.942 0.739 CB 1.579 70 residues pruned to eliminate duplicates Z: 34 39.493 2.219 0.796 0.698 0.939 0.606 CB 1.533 34 residues pruned to eliminate duplicates Z: 54 44.125 2.190 0.665 0.600 0.962 0.660 CB 1.571 54 residues pruned to eliminate duplicates Z: 153 83.673 2.268 0.808 0.630 0.954 0.658 CB 1.535 153 residues pruned to eliminate duplicates Z: 68 49.633 2.183 0.806 0.541 0.955 0.642 CB 1.547 68 residues pruned to eliminate duplicates Z: 13 23.293 2.150 0.621 0.916 1.000 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 24 49.782 2.344 1.174 0.904 0.957 0.609 CB 1.517 24 residues pruned to eliminate duplicates Z: 21 41.441 2.368 1.128 0.939 0.900 0.350 CB 1.420 21 residues pruned to eliminate duplicates 6 1.774 1.415 0.441 0.323 0.800 0.400 CB 0.591 ? Z: 33 36.480 2.090 0.675 0.778 0.969 0.875 CB 1.487 33 residues pruned to eliminate duplicates Z: 62 50.465 2.184 0.840 0.577 0.967 0.590 CB 1.544 62 residues pruned to eliminate duplicates Z: 33 40.643 2.189 0.675 0.893 0.969 0.844 CB 1.452 33 residues pruned to eliminate duplicates Z: 110 69.279 2.287 0.665 0.723 0.945 0.752 CB 1.508 110 residues pruned to eliminate duplicates Z: 22 49.391 2.320 1.296 0.941 1.000 0.524 CB 1.404 22 residues pruned to eliminate duplicates Z: 51 59.386 2.325 0.946 0.611 1.000 0.560 CB 1.671 51 residues pruned to eliminate duplicates Z: 27 50.014 2.372 1.033 0.827 0.962 0.538 CB 1.595 27 residues pruned to eliminate duplicates Z: 45 37.004 2.286 0.506 0.682 0.932 0.773 CB 1.471 45 residues pruned to eliminate duplicates Z: 12 3.699 1.318 0.508 0.424 0.818 0.364 CA 0.742 Z: 35 34.018 2.180 0.598 0.727 0.971 0.735 CB 1.406 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 152 76.397 2.266 0.686 0.620 0.940 0.689 CB 1.546 152 residues pruned to eliminate duplicates Z: 182 92.643 2.301 0.770 0.664 0.939 0.691 CB 1.547 182 residues pruned to eliminate duplicates Z: 31 24.513 2.148 0.640 0.344 0.933 0.700 CB 1.614 31 residues pruned to eliminate duplicates Z: 29 27.339 2.231 0.614 0.381 0.964 0.643 CB 1.688 29 residues pruned to eliminate duplicates Z: 30 28.078 2.176 0.691 0.399 0.966 0.655 CB 1.633 30 residues pruned to eliminate duplicates Z: 151 81.291 2.286 0.783 0.632 0.940 0.720 CB 1.530 151 residues pruned to eliminate duplicates Z: 7 14.594 2.263 0.766 0.436 1.000 0.833 CB 1.594 7 residues pruned to eliminate duplicates Z: 106 63.048 2.245 0.744 0.611 0.933 0.648 CB 1.516 106 residues pruned to eliminate duplicates Z: 108 66.592 2.248 0.818 0.611 0.935 0.673 CB 1.517 108 residues pruned to eliminate duplicates Z: 152 81.737 2.276 0.788 0.621 0.954 0.662 CB 1.530 152 residues pruned to eliminate duplicates Z: 107 66.018 2.262 0.804 0.598 0.934 0.670 CB 1.532 107 residues pruned to eliminate duplicates Z: 108 63.488 2.241 0.691 0.598 0.963 0.720 CB 1.532 108 residues pruned to eliminate duplicates Z: 50 53.994 2.312 0.809 0.611 0.980 0.714 CB 1.694 50 residues pruned to eliminate duplicates Z: 152 79.877 2.273 0.749 0.625 0.940 0.695 CB 1.545 152 residues pruned to eliminate duplicates Z: 34 25.455 2.127 0.650 0.376 0.909 0.636 CB 1.586 34 residues pruned to eliminate duplicates Z: 49 53.961 2.349 0.842 0.600 0.979 0.729 CB 1.671 49 residues pruned to eliminate duplicates Z: 153 78.623 2.280 0.757 0.624 0.928 0.664 CB 1.526 153 residues pruned to eliminate duplicates Z: 106 74.291 2.284 0.882 0.611 0.971 0.705 CB 1.562 106 residues pruned to eliminate duplicates Z: 32 28.443 2.191 0.711 0.369 0.935 0.742 CB 1.676 32 residues pruned to eliminate duplicates Z: 109 67.555 2.236 0.780 0.605 0.972 0.704 CB 1.521 109 residues pruned to eliminate duplicates Z: 170 78.853 2.258 0.682 0.615 0.935 0.663 CB 1.531 170 residues pruned to eliminate duplicates Z: 152 81.724 2.286 0.766 0.632 0.934 0.695 CB 1.559 152 residues pruned to eliminate duplicates Z: 107 65.083 2.257 0.779 0.602 0.915 0.689 CB 1.561 107 residues pruned to eliminate duplicates Z: 107 68.960 2.259 0.866 0.604 0.943 0.642 CB 1.526 107 residues pruned to eliminate duplicates Z: 152 76.134 2.280 0.666 0.618 0.940 0.722 CB 1.551 152 residues pruned to eliminate duplicates Z: 152 77.700 2.268 0.738 0.622 0.947 0.662 CB 1.510 152 residues pruned to eliminate duplicates Z: 108 67.342 2.241 0.769 0.606 0.963 0.645 CB 1.542 108 residues pruned to eliminate duplicates Z: 51 56.733 2.330 0.840 0.616 1.000 0.680 CB 1.677 51 residues pruned to eliminate duplicates Z: 107 65.029 2.258 0.807 0.598 0.925 0.632 CB 1.525 107 residues pruned to eliminate duplicates Z: 108 69.552 2.244 0.848 0.603 0.953 0.664 CB 1.542 108 residues pruned to eliminate duplicates Z: 59 52.428 2.288 0.807 0.560 0.983 0.655 CB 1.598 59 residues pruned to eliminate duplicates Z: 149 82.029 2.278 0.792 0.617 0.953 0.709 CB 1.552 149 residues pruned to eliminate duplicates Z: 153 84.039 2.280 0.816 0.620 0.954 0.697 CB 1.541 153 residues pruned to eliminate duplicates Z: 51 55.663 2.341 0.866 0.601 0.980 0.700 CB 1.671 51 residues pruned to eliminate duplicates Z: 109 66.656 2.205 0.918 0.596 0.907 0.620 CB 1.525 109 residues pruned to eliminate duplicates Z: 107 66.901 2.251 0.829 0.602 0.934 0.651 CB 1.534 107 residues pruned to eliminate duplicates Z: 182 93.401 2.292 0.791 0.665 0.950 0.685 CB 1.528 182 residues pruned to eliminate duplicates Z: 61 51.798 2.267 0.814 0.562 0.967 0.667 CB 1.583 61 residues pruned to eliminate duplicates Z: 153 84.843 2.275 0.867 0.623 0.954 0.684 CB 1.512 153 residues pruned to eliminate duplicates Z: 108 67.205 2.239 0.866 0.601 0.935 0.636 CB 1.512 108 residues pruned to eliminate duplicates Z: 107 65.176 2.229 0.799 0.599 0.943 0.632 CB 1.522 107 residues pruned to eliminate duplicates Z: 107 68.055 2.264 0.822 0.599 0.943 0.679 CB 1.546 107 residues pruned to eliminate duplicates Z: 107 70.596 2.250 0.914 0.604 0.943 0.651 CB 1.528 107 residues pruned to eliminate duplicates Z: 21 55.502 2.466 1.230 0.949 0.950 0.650 CB 1.640 21 residues pruned to eliminate duplicates Z: 152 80.440 2.271 0.833 0.617 0.921 0.689 CB 1.530 152 residues pruned to eliminate duplicates Z: 61 54.754 2.242 0.908 0.560 0.967 0.533 CB 1.612 61 residues pruned to eliminate duplicates Z: 108 68.160 2.251 0.872 0.603 0.944 0.626 CB 1.502 108 residues pruned to eliminate duplicates Z: 63 53.201 2.274 0.842 0.547 0.952 0.613 CB 1.618 63 residues pruned to eliminate duplicates Z: 22 54.401 2.447 1.150 0.919 0.952 0.524 CB 1.670 22 residues pruned to eliminate duplicates Z: 107 67.746 2.266 0.782 0.602 0.962 0.660 CB 1.537 107 residues pruned to eliminate duplicates Z: 107 69.574 2.261 0.861 0.612 0.962 0.660 CB 1.501 107 residues pruned to eliminate duplicates Z: 65 51.916 2.240 0.847 0.565 0.969 0.672 CB 1.521 65 residues pruned to eliminate duplicates Z: 63 53.626 2.260 0.813 0.575 0.968 0.645 CB 1.598 63 residues pruned to eliminate duplicates Z: 152 79.463 2.275 0.754 0.630 0.940 0.675 CB 1.524 152 residues pruned to eliminate duplicates Z: 106 72.859 2.262 0.931 0.615 0.952 0.686 CB 1.534 106 residues pruned to eliminate duplicates Z: 95 61.036 2.202 0.805 0.613 0.957 0.702 CB 1.486 95 residues pruned to eliminate duplicates Z: 123 75.350 2.286 0.834 0.665 0.943 0.689 CB 1.481 123 residues pruned to eliminate duplicates Z: 107 69.120 2.255 0.890 0.600 0.953 0.623 CB 1.502 107 residues pruned to eliminate duplicates Z: 155 82.230 2.252 0.807 0.625 0.968 0.662 CB 1.496 155 residues pruned to eliminate duplicates Z: 117 67.114 2.259 0.756 0.640 0.940 0.664 CB 1.467 117 residues pruned to eliminate duplicates Z: 142 80.694 2.281 0.791 0.635 0.957 0.695 CB 1.531 142 residues pruned to eliminate duplicates Z: 108 68.405 2.246 0.877 0.594 0.935 0.579 CB 1.535 108 residues pruned to eliminate duplicates Z: 108 68.348 2.249 0.826 0.605 0.944 0.645 CB 1.543 107 residues pruned to eliminate duplicates Z: 6 4.964 1.654 0.671 0.458 1.000 0.600 CA 0.839 6 residues pruned to eliminate duplicates Z: 153 82.300 2.272 0.797 0.624 0.954 0.671 CB 1.525 153 residues pruned to eliminate duplicates Z: 133 73.467 2.244 0.779 0.676 0.947 0.674 CB 1.438 133 residues pruned to eliminate duplicates Z: 147 79.295 2.260 0.814 0.615 0.945 0.685 CB 1.518 147 residues pruned to eliminate duplicates Z: 107 62.793 2.247 0.825 0.585 0.915 0.585 CB 1.498 107 residues pruned to eliminate duplicates Z: 152 80.992 2.272 0.788 0.621 0.947 0.642 CB 1.528 152 residues pruned to eliminate duplicates Z: 152 83.441 2.279 0.827 0.627 0.954 0.642 CB 1.517 152 residues pruned to eliminate duplicates Z: 110 70.804 2.232 0.906 0.594 0.972 0.651 CB 1.499 110 residues pruned to eliminate duplicates Z: 108 72.190 2.238 0.961 0.606 0.963 0.533 CB 1.494 108 residues pruned to eliminate duplicates Z: 107 71.145 2.250 0.921 0.610 0.953 0.585 CB 1.512 107 residues pruned to eliminate duplicates Z: 181 94.470 2.285 0.853 0.663 0.950 0.644 CB 1.505 181 residues pruned to eliminate duplicates Z: 106 70.474 2.244 0.910 0.619 0.943 0.533 CB 1.521 106 residues pruned to eliminate duplicates Z: 34 34.157 2.146 0.879 0.687 0.909 0.576 CB 1.367 34 residues pruned to eliminate duplicates Z: 109 70.026 2.229 0.898 0.611 0.963 0.639 CB 1.488 109 residues pruned to eliminate duplicates Z: 107 67.857 2.236 0.878 0.610 0.943 0.575 CB 1.498 107 residues pruned to eliminate duplicates Z: 47 49.795 2.247 1.027 0.656 0.957 0.565 CB 1.458 47 residues pruned to eliminate duplicates Z: 135 75.068 2.257 0.787 0.634 0.948 0.560 CB 1.496 135 residues pruned to eliminate duplicates Z: 153 85.352 2.280 0.846 0.622 0.967 0.625 CB 1.516 153 residues pruned to eliminate duplicates Z: 89 69.927 2.274 0.966 0.621 0.955 0.602 CB 1.558 89 residues pruned to eliminate duplicates Z: 108 70.327 2.238 0.935 0.603 0.944 0.542 CB 1.508 108 residues pruned to eliminate duplicates Z: 108 69.482 2.253 0.896 0.600 0.963 0.598 CB 1.485 109 residues pruned to eliminate duplicates Z: 22 50.787 2.397 1.135 0.945 0.952 0.905 CB 1.574 22 residues pruned to eliminate duplicates Z: 182 97.650 2.278 0.868 0.667 0.961 0.613 CB 1.521 182 residues pruned to eliminate duplicates Z: 107 68.980 2.240 0.945 0.587 0.934 0.585 CB 1.516 107 residues pruned to eliminate duplicates Z: 110 68.063 2.214 0.940 0.601 0.936 0.633 CB 1.473 110 residues pruned to eliminate duplicates Z: 101 65.624 2.269 0.825 0.659 0.940 0.630 CB 1.455 101 residues pruned to eliminate duplicates Z: 127 74.306 2.257 0.817 0.683 0.929 0.635 CB 1.470 127 residues pruned to eliminate duplicates Z: 21 15.560 2.108 0.566 0.502 0.800 0.400 CB 1.316 21 residues pruned to eliminate duplicates Z: 25 18.091 1.961 0.729 0.516 0.917 0.500 CB 1.169 25 residues pruned to eliminate duplicates Z: 20 21.328 1.996 0.889 0.621 0.947 0.632 CB 1.222 20 residues pruned to eliminate duplicates Z: 94 62.495 2.276 0.724 0.693 0.935 0.731 CB 1.479 94 residues pruned to eliminate duplicates Z: 107 72.611 2.257 0.938 0.605 0.962 0.613 CB 1.516 107 residues pruned to eliminate duplicates Z: 108 70.810 2.235 0.941 0.607 0.953 0.673 CB 1.496 108 residues pruned to eliminate duplicates Z: 64 49.420 2.249 0.718 0.656 0.937 0.698 CB 1.488 64 residues pruned to eliminate duplicates Z: 107 68.481 2.239 0.878 0.603 0.943 0.585 CB 1.521 107 residues pruned to eliminate duplicates Z: 153 83.448 2.268 0.831 0.623 0.967 0.605 CB 1.501 153 residues pruned to eliminate duplicates Z: 107 67.951 2.252 0.939 0.606 0.925 0.566 CB 1.477 107 residues pruned to eliminate duplicates Z: 183 95.716 2.289 0.864 0.657 0.934 0.681 CB 1.539 183 residues pruned to eliminate duplicates Z: 56 52.259 2.309 0.793 0.677 0.964 0.691 CB 1.500 56 residues pruned to eliminate duplicates Z: 109 69.659 2.241 0.923 0.593 0.963 0.648 CB 1.478 109 residues pruned to eliminate duplicates Z: 67 43.460 2.212 0.626 0.617 0.909 0.712 CB 1.465 67 residues pruned to eliminate duplicates Z: 92 55.611 2.265 0.750 0.629 0.912 0.725 CB 1.429 92 residues pruned to eliminate duplicates Z: 152 79.207 2.247 0.832 0.607 0.947 0.689 CB 1.494 152 residues pruned to eliminate duplicates Z: 183 90.308 2.273 0.808 0.654 0.934 0.670 CB 1.512 183 residues pruned to eliminate duplicates Z: 77 58.462 2.299 0.671 0.726 0.934 0.737 CB 1.524 77 residues pruned to eliminate duplicates Z: 98 58.334 2.252 0.688 0.658 0.907 0.701 CB 1.483 98 residues pruned to eliminate duplicates Z: 76 61.174 2.313 0.730 0.733 0.933 0.760 CB 1.533 76 residues pruned to eliminate duplicates Z: 151 81.768 2.275 0.829 0.613 0.947 0.620 CB 1.523 151 residues pruned to eliminate duplicates Z: 47 32.427 2.292 0.389 0.647 0.891 0.739 CB 1.468 47 residues pruned to eliminate duplicates Z: 152 84.017 2.274 0.860 0.618 0.954 0.629 CB 1.516 152 residues pruned to eliminate duplicates Z: 45 43.059 2.313 0.665 0.676 0.932 0.795 CB 1.539 45 residues pruned to eliminate duplicates Z: 46 46.153 2.315 0.700 0.671 0.956 0.689 CB 1.563 46 residues pruned to eliminate duplicates Z: 45 41.624 2.301 0.653 0.659 0.932 0.727 CB 1.527 45 residues pruned to eliminate duplicates Z: 152 82.366 2.281 0.785 0.636 0.954 0.636 CB 1.520 152 residues pruned to eliminate duplicates Z: 183 93.260 2.277 0.855 0.651 0.940 0.687 CB 1.514 183 residues pruned to eliminate duplicates Z: 48 35.994 2.257 0.537 0.646 0.915 0.681 CB 1.444 48 residues pruned to eliminate duplicates Z: 64 54.421 2.342 0.712 0.689 0.937 0.683 CB 1.535 64 residues pruned to eliminate duplicates Z: 183 96.747 2.290 0.854 0.657 0.956 0.643 CB 1.527 183 residues pruned to eliminate duplicates Z: 148 78.489 2.259 0.790 0.608 0.959 0.694 CB 1.506 148 residues pruned to eliminate duplicates Z: 46 47.392 2.312 0.783 0.678 0.933 0.711 CB 1.558 46 residues pruned to eliminate duplicates Z: 39 41.184 2.274 0.751 0.649 0.947 0.711 CB 1.542 39 residues pruned to eliminate duplicates Z: 76 65.914 2.326 0.853 0.735 0.933 0.747 CB 1.531 77 residues pruned to eliminate duplicates Z: 24 43.987 2.304 0.852 0.920 0.957 0.870 CB 1.582 24 residues pruned to eliminate duplicates Z: 183 96.567 2.288 0.845 0.665 0.956 0.632 CB 1.522 183 residues pruned to eliminate duplicates Z: 46 49.928 2.313 0.831 0.679 0.956 0.667 CB 1.560 46 residues pruned to eliminate duplicates Z: 73 61.006 2.339 0.715 0.764 0.917 0.764 CB 1.547 73 residues pruned to eliminate duplicates Z: 46 42.548 2.295 0.680 0.685 0.911 0.711 CB 1.525 46 residues pruned to eliminate duplicates Z: 181 97.582 2.290 0.882 0.667 0.950 0.689 CB 1.522 181 residues pruned to eliminate duplicates Z: 75 68.433 2.338 0.812 0.745 0.959 0.757 CB 1.572 75 residues pruned to eliminate duplicates Z: 46 49.680 2.328 0.842 0.681 0.956 0.756 CB 1.531 46 residues pruned to eliminate duplicates Z: 43 50.005 2.351 0.820 0.716 0.952 0.619 CB 1.557 43 residues pruned to eliminate duplicates Z: 46 50.596 2.310 0.874 0.687 0.933 0.711 CB 1.572 46 residues pruned to eliminate duplicates Z: 76 70.618 2.327 0.942 0.748 0.947 0.720 CB 1.527 76 residues pruned to eliminate duplicates Z: 24 54.900 2.345 1.169 0.944 1.000 0.783 CB 1.559 24 residues pruned to eliminate duplicates Z: 45 50.452 2.296 0.834 0.702 0.977 0.705 CB 1.537 45 residues pruned to eliminate duplicates Z: 45 49.062 2.312 0.847 0.684 0.955 0.682 CB 1.533 45 residues pruned to eliminate duplicates Z: 44 50.075 2.334 0.861 0.696 0.953 0.767 CB 1.542 44 residues pruned to eliminate duplicates Z: 151 88.553 2.288 0.947 0.628 0.947 0.640 CB 1.519 151 residues pruned to eliminate duplicates Z: 47 46.176 2.302 0.871 0.667 0.935 0.652 CB 1.449 47 residues pruned to eliminate duplicates Z: 63 48.985 2.232 0.851 0.649 0.903 0.597 CB 1.451 63 residues pruned to eliminate duplicates Z: 46 51.312 2.324 0.922 0.684 0.956 0.778 CB 1.515 46 residues pruned to eliminate duplicates Z: 46 47.453 2.311 0.805 0.693 0.933 0.756 CB 1.523 46 residues pruned to eliminate duplicates Z: 47 50.789 2.307 0.866 0.674 0.957 0.696 CB 1.548 47 residues pruned to eliminate duplicates Z: 73 67.072 2.323 0.850 0.765 0.958 0.681 CB 1.517 73 residues pruned to eliminate duplicates Z: 134 82.224 2.272 0.890 0.684 0.955 0.677 CB 1.469 134 residues pruned to eliminate duplicates Z: 48 45.769 2.258 0.780 0.676 0.979 0.660 CB 1.443 48 residues pruned to eliminate duplicates Z: 74 67.815 2.336 0.840 0.751 0.959 0.671 CB 1.540 74 residues pruned to eliminate duplicates Z: 30 51.291 2.362 0.916 0.867 0.966 0.793 CB 1.594 30 residues pruned to eliminate duplicates Z: 30 51.358 2.330 0.971 0.869 0.966 0.793 CB 1.571 30 residues pruned to eliminate duplicates Z: 76 71.046 2.333 0.935 0.743 0.947 0.653 CB 1.545 76 residues pruned to eliminate duplicates Z: 67 57.282 2.283 0.902 0.648 0.924 0.667 CB 1.530 67 residues pruned to eliminate duplicates Z: 31 51.130 2.294 0.904 0.839 0.967 0.733 CB 1.651 31 residues pruned to eliminate duplicates Z: 85 60.238 2.276 0.772 0.705 0.929 0.679 CB 1.456 85 residues pruned to eliminate duplicates Z: 20 50.836 2.439 1.335 0.825 0.947 0.684 CB 1.632 20 residues pruned to eliminate duplicates Z: 77 65.510 2.308 0.882 0.734 0.921 0.697 CB 1.522 77 residues pruned to eliminate duplicates Z: 76 72.864 2.330 0.978 0.737 0.947 0.653 CB 1.559 76 residues pruned to eliminate duplicates Z: 30 55.310 2.345 1.072 0.873 0.966 0.793 CB 1.594 30 residues pruned to eliminate duplicates Z: 28 47.878 2.302 0.922 0.939 1.000 0.778 CB 1.447 28 residues pruned to eliminate duplicates Z: 77 66.111 2.293 0.863 0.731 0.947 0.658 CB 1.523 77 residues pruned to eliminate duplicates Z: 32 42.473 2.273 0.929 0.818 0.903 0.645 CB 1.461 32 residues pruned to eliminate duplicates Z: 18 44.429 2.351 1.471 0.764 1.000 0.176 CB 1.467 18 residues pruned to eliminate duplicates Z: 30 57.407 2.347 1.176 0.876 0.966 0.621 CB 1.571 30 residues pruned to eliminate duplicates Z: 28 55.466 2.280 1.104 0.962 1.000 0.667 CB 1.522 28 residues pruned to eliminate duplicates Z: 76 66.126 2.321 0.902 0.741 0.920 0.733 CB 1.515 76 residues pruned to eliminate duplicates Z: 30 56.376 2.362 1.120 0.873 0.966 0.724 CB 1.578 30 residues pruned to eliminate duplicates Z: 29 51.737 2.251 1.129 0.948 1.000 0.464 CB 1.409 29 residues pruned to eliminate duplicates Z: 14 28.799 2.208 0.740 0.919 1.000 0.923 CB 1.465 14 residues pruned to eliminate duplicates Z: 29 57.089 2.276 1.362 0.937 0.964 0.464 CB 1.448 29 residues pruned to eliminate duplicates Z: 78 70.674 2.310 0.983 0.738 0.935 0.610 CB 1.518 78 residues pruned to eliminate duplicates Z: 77 68.835 2.311 0.907 0.730 0.947 0.566 CB 1.537 77 residues pruned to eliminate duplicates Z: 31 52.443 2.275 1.214 0.839 0.933 0.433 CB 1.521 31 residues pruned to eliminate duplicates Z: 29 64.237 2.356 1.341 0.906 1.000 0.607 CB 1.565 29 residues pruned to eliminate duplicates Z: 28 58.727 2.289 1.365 0.957 1.000 0.444 CB 1.433 28 residues pruned to eliminate duplicates Z: 27 58.461 2.333 1.263 0.950 0.962 0.692 CB 1.558 27 residues pruned to eliminate duplicates Z: 18 31.289 2.135 1.118 0.921 0.882 0.706 CB 1.338 17 residues pruned to eliminate duplicates Z: 29 56.668 2.272 1.299 0.950 1.000 0.536 CB 1.413 29 residues pruned to eliminate duplicates Z: 29 52.364 2.280 1.187 0.940 0.964 0.679 CB 1.429 29 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 183 CC for partial structure against native data = 46.27 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.472, Connect. = 0.727 for dens.mod. cycle 1 = 0.304, Contrast = 0.549, Connect. = 0.759 for dens.mod. cycle 2 = 0.305, Contrast = 0.663, Connect. = 0.785 for dens.mod. cycle 3 = 0.305, Contrast = 0.670, Connect. = 0.785 for dens.mod. cycle 4 = 0.305, Contrast = 0.687, Connect. = 0.787 for dens.mod. cycle 5 = 0.305, Contrast = 0.690, Connect. = 0.788 for dens.mod. cycle 6 = 0.305, Contrast = 0.698, Connect. = 0.789 for dens.mod. cycle 7 = 0.305, Contrast = 0.700, Connect. = 0.790 for dens.mod. cycle 8 = 0.305, Contrast = 0.704, Connect. = 0.790 for dens.mod. cycle 9 TimeTaking 201.72