++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:05:11 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: ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.ins Phases from ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.phi Native data from ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.hkl Listing output to ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.lst Phases output to ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.phs Poly-Ala trace output to ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 24441 Reflections read from file ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.phi 24441 Reflections read from file ./2ouw-1.8-parrot-noncs/2ouw-1.8-parrot-noncs.hkl 24441 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000184h^2 +0.000184k^2 -0.000019l^2 +0.000000kl +0.000000hl +0.000184hk 7 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 91 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.569 ** -f missing ?? ** = 0.283, Contrast = 0.143, Connect. = 0.618 for dens.mod. cycle 1 = 0.299, Contrast = 0.314, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.499, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1052 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 44.766 2.139 1.258 0.962 1.000 0.875 CB 1.294 B: 25 41.339 2.149 1.136 0.932 0.958 0.417 CB 1.340 C: 24 34.411 2.113 1.000 0.941 0.913 0.435 CB 1.290 24 residues pruned to eliminate duplicates D: 16 30.021 1.991 1.218 0.948 0.933 0.600 CB 1.299 E: 13 32.293 2.219 1.424 0.928 0.917 0.583 CB 1.325 13 residues pruned to eliminate duplicates F: 58 35.646 1.951 0.668 0.725 0.930 0.596 CB 1.274 G: 26 30.679 2.092 1.128 0.899 0.920 0.360 CB 1.071 26 residues pruned to eliminate duplicates H: 24 41.028 2.142 1.069 0.954 1.000 0.870 CB 1.327 24 residues pruned to eliminate duplicates I: 16 23.231 1.967 0.492 0.918 1.000 0.800 CB 1.441 16 residues pruned to eliminate duplicates J: 11 14.130 1.965 0.693 0.747 0.900 0.400 CB 1.197 11 residues pruned to eliminate duplicates K: 25 45.537 2.196 1.102 0.956 1.000 0.792 CB 1.383 25 residues pruned to eliminate duplicates L: 29 28.345 2.014 0.702 0.726 0.929 0.607 CB 1.373 29 residues pruned to eliminate duplicates M: 23 32.148 1.976 1.195 0.883 0.909 0.591 CB 1.258 23 residues pruned to eliminate duplicates N: 11 13.134 1.643 0.758 0.908 1.000 0.800 CB 1.021 O: 15 21.833 2.009 0.537 0.912 0.929 0.929 CB 1.441 15 residues pruned to eliminate duplicates P: 15 24.337 2.003 0.431 0.928 1.000 0.929 CA 1.588 15 residues pruned to eliminate duplicates Q: 15 18.242 1.927 0.396 0.900 1.000 0.714 CB 1.294 R: 25 38.738 2.128 0.916 0.952 0.958 0.708 CB 1.394 24 residues pruned to eliminate duplicates S: 25 32.671 2.076 0.867 0.923 1.000 0.833 CB 1.209 25 residues pruned to eliminate duplicates T: 34 20.475 1.855 0.521 0.683 0.939 0.636 CB 1.136 34 residues pruned to eliminate duplicates U: 24 39.084 2.175 0.808 0.942 1.000 0.913 CB 1.437 24 residues pruned to eliminate duplicates V: 25 39.853 2.141 1.008 0.936 0.958 0.333 CB 1.375 25 residues pruned to eliminate duplicates W: 16 14.267 1.836 0.230 0.862 1.000 0.933 CB 1.197 15 residues pruned to eliminate duplicates X: 26 38.155 2.066 1.284 0.920 0.920 0.440 CB 1.238 26 residues pruned to eliminate duplicates Y: 10 14.261 1.900 0.665 0.880 1.000 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 16 17.778 1.889 0.770 0.832 0.867 0.667 CB 1.189 16 residues pruned to eliminate duplicates Z: 24 40.285 2.137 1.100 0.948 1.000 0.435 CB 1.292 24 residues pruned to eliminate duplicates Z: 15 23.182 1.989 0.649 0.946 1.000 1.000 CB 1.306 16 residues pruned to eliminate duplicates Z: 25 44.488 2.166 1.151 0.950 1.000 0.792 CB 1.345 25 residues pruned to eliminate duplicates Z: 12 12.692 1.882 0.789 0.754 0.818 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 25 29.365 2.040 0.517 0.920 1.000 0.792 CB 1.365 25 residues pruned to eliminate duplicates Z: 22 43.670 2.156 1.089 0.950 1.000 1.000 CB 1.459 22 residues pruned to eliminate duplicates Z: 16 27.333 2.054 0.835 0.926 1.000 0.867 CB 1.313 15 residues pruned to eliminate duplicates Z: 35 36.919 2.098 0.814 0.790 0.941 0.412 CB 1.370 35 residues pruned to eliminate duplicates Z: 16 25.148 1.941 0.557 0.914 1.000 1.000 CB 1.520 14 residues pruned to eliminate duplicates Z: 23 41.714 2.155 1.282 0.960 0.955 0.455 CB 1.298 24 residues pruned to eliminate duplicates Z: 16 25.043 2.028 0.399 0.927 1.000 0.933 CA 1.597 16 residues pruned to eliminate duplicates Z: 27 39.445 2.039 1.413 0.930 0.962 0.423 CB 1.144 27 residues pruned to eliminate duplicates Z: 25 19.055 1.847 0.737 0.863 0.917 0.708 CB 0.970 10 residues pruned to eliminate duplicates Z: 14 18.157 1.898 0.524 0.865 0.923 0.846 CB 1.382 14 residues pruned to eliminate duplicates Z: 59 34.097 1.965 0.616 0.691 0.897 0.690 CB 1.321 62 residues pruned to eliminate duplicates Z: 14 34.240 2.182 1.293 0.942 1.000 0.615 CB 1.316 14 residues pruned to eliminate duplicates Z: 14 30.215 2.268 1.095 0.923 0.923 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 25 37.625 2.080 0.996 0.915 0.958 0.750 CB 1.363 25 residues pruned to eliminate duplicates Z: 15 25.620 2.026 0.788 0.923 1.000 1.000 CB 1.329 15 residues pruned to eliminate duplicates Z: 26 39.502 2.125 0.850 0.934 1.000 0.680 CB 1.401 26 residues pruned to eliminate duplicates Z: 24 41.193 2.166 1.243 0.963 0.957 0.304 CB 1.264 24 residues pruned to eliminate duplicates Z: 36 41.794 2.019 1.167 0.786 0.971 0.600 CB 1.292 27 residues pruned to eliminate duplicates Z: 25 20.484 1.852 0.787 0.855 0.917 0.625 CB 1.017 25 residues pruned to eliminate duplicates Z: 25 37.644 2.151 0.738 0.941 1.000 0.958 CB 1.426 25 residues pruned to eliminate duplicates Z: 26 39.448 2.124 0.867 0.948 1.000 0.840 CB 1.374 26 residues pruned to eliminate duplicates Z: 17 19.201 1.875 0.501 0.902 0.938 0.750 CA 1.298 16 residues pruned to eliminate duplicates Z: 16 13.747 1.842 0.363 0.931 0.933 0.867 CB 1.059 16 residues pruned to eliminate duplicates Z: 15 22.032 1.981 0.584 0.915 0.929 0.857 CB 1.428 15 residues pruned to eliminate duplicates Z: 14 16.341 1.922 0.639 0.909 1.000 0.846 CB 1.021 Z: 26 35.683 2.082 0.723 0.926 1.000 0.920 CB 1.395 26 residues pruned to eliminate duplicates Z: 10 10.034 1.750 0.801 0.833 0.778 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 16 23.171 1.946 0.464 0.891 1.000 0.867 CB 1.510 16 residues pruned to eliminate duplicates Z: 23 38.393 2.136 0.889 0.947 1.000 1.000 CB 1.402 23 residues pruned to eliminate duplicates Z: 53 39.111 1.947 1.000 0.758 0.904 0.577 CB 1.224 35 residues pruned to eliminate duplicates Z: 15 31.243 1.984 1.326 0.942 1.000 0.500 CB 1.255 15 residues pruned to eliminate duplicates Z: 25 20.758 1.860 0.948 0.854 0.875 0.667 CB 0.987 25 residues pruned to eliminate duplicates Z: 16 15.467 1.902 0.425 0.872 0.867 0.800 CB 1.239 16 residues pruned to eliminate duplicates Z: 24 31.711 2.135 0.667 0.933 0.957 0.913 CB 1.356 24 residues pruned to eliminate duplicates Z: 13 13.165 1.787 0.490 0.898 1.000 0.917 CB 1.021 13 residues pruned to eliminate duplicates Z: 16 25.509 1.940 0.560 0.923 1.000 0.933 CB 1.529 16 residues pruned to eliminate duplicates Z: 15 25.811 2.033 0.772 0.922 0.929 0.714 CB 1.450 15 residues pruned to eliminate duplicates Z: 7 9.534 1.735 0.483 0.694 1.000 0.500 CA 1.267 7 residues pruned to eliminate duplicates Z: 16 17.842 1.885 0.334 0.929 1.000 0.867 CB 1.282 16 residues pruned to eliminate duplicates Z: 26 43.554 2.121 1.201 0.949 1.000 0.560 CB 1.288 26 residues pruned to eliminate duplicates Z: 14 29.635 2.068 1.052 0.934 1.000 0.769 CB 1.350 14 residues pruned to eliminate duplicates Z: 24 35.747 2.129 0.775 0.952 1.000 0.957 CB 1.359 24 residues pruned to eliminate duplicates Z: 15 15.990 1.994 -0.048 0.918 1.000 0.929 CA 1.588 15 residues pruned to eliminate duplicates Z: 14 21.411 1.987 0.560 0.889 1.000 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 15 19.022 1.875 0.708 0.938 1.000 0.857 CB 1.104 15 residues pruned to eliminate duplicates Z: 24 36.761 2.113 1.067 0.966 1.000 0.696 CB 1.197 24 residues pruned to eliminate duplicates Z: 15 25.864 1.879 1.082 0.929 1.000 0.929 CB 1.237 14 residues pruned to eliminate duplicates Z: 24 37.379 2.128 0.824 0.941 1.000 0.957 CB 1.393 24 residues pruned to eliminate duplicates Z: 35 34.097 2.032 1.105 0.792 0.882 0.471 CB 1.199 35 residues pruned to eliminate duplicates Z: 24 44.401 2.188 0.984 0.954 1.000 0.870 CB 1.466 24 residues pruned to eliminate duplicates Z: 14 25.558 2.065 0.749 0.945 1.000 1.000 CB 1.358 14 residues pruned to eliminate duplicates Z: 14 23.504 2.045 0.697 0.932 1.000 0.846 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 5.348 1.656 -0.100 0.872 1.000 1.000 CB 1.169 Z: 16 27.202 1.891 0.973 0.900 1.000 0.600 CB 1.345 16 residues pruned to eliminate duplicates Z: 25 33.651 2.096 0.716 0.937 1.000 0.875 CB 1.329 25 residues pruned to eliminate duplicates Z: 16 22.190 1.884 0.703 0.880 1.000 0.600 CB 1.294 16 residues pruned to eliminate duplicates Z: 24 30.283 2.100 0.604 0.922 0.957 0.609 CB 1.378 24 residues pruned to eliminate duplicates Z: 11 13.278 1.936 0.612 0.817 0.900 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 16 21.740 1.988 0.307 0.915 1.000 0.933 CB 1.526 16 residues pruned to eliminate duplicates Z: 16 21.544 1.884 1.032 0.933 0.933 0.533 CB 1.086 16 residues pruned to eliminate duplicates Z: 11 8.457 1.571 0.426 0.858 0.900 0.900 CB 0.977 6 residues pruned to eliminate duplicates Z: 15 16.773 1.883 0.601 0.902 1.000 0.857 CB 1.061 15 residues pruned to eliminate duplicates Z: 15 23.433 1.834 1.007 0.912 1.000 0.786 CB 1.205 15 residues pruned to eliminate duplicates Z: 15 18.243 1.943 0.447 0.878 1.000 0.643 CB 1.259 16 residues pruned to eliminate duplicates Z: 10 12.524 1.724 0.758 0.849 1.000 0.778 CB 1.021 10 residues pruned to eliminate duplicates Z: 14 14.888 1.738 0.872 0.902 0.923 0.692 CB 0.981 14 residues pruned to eliminate duplicates Z: 27 38.976 2.108 0.982 0.913 0.962 0.808 CB 1.347 27 residues pruned to eliminate duplicates Z: 15 26.474 1.890 1.263 0.952 1.000 0.857 CB 1.139 15 residues pruned to eliminate duplicates Z: 9 8.773 1.921 0.168 0.529 1.000 0.500 CB 1.343 Z: 39 25.864 1.945 0.483 0.690 1.000 0.789 CB 1.223 39 residues pruned to eliminate duplicates Z: 16 16.322 1.843 0.396 0.889 1.000 0.867 CB 1.179 16 residues pruned to eliminate duplicates Z: 23 27.034 2.085 0.465 0.934 1.000 1.000 CB 1.317 23 residues pruned to eliminate duplicates Z: 16 28.433 1.987 0.748 0.897 1.000 0.733 CB 1.512 16 residues pruned to eliminate duplicates Z: 15 23.611 1.951 0.770 0.923 1.000 1.000 CB 1.284 15 residues pruned to eliminate duplicates Z: 25 36.725 2.068 1.067 0.934 1.000 0.792 CB 1.223 25 residues pruned to eliminate duplicates Z: 15 21.118 1.927 0.654 0.890 0.929 0.857 CB 1.371 15 residues pruned to eliminate duplicates Z: 25 29.933 2.006 0.721 0.831 0.917 0.667 CB 1.451 25 residues pruned to eliminate duplicates Z: 71 46.343 1.947 0.852 0.805 0.971 0.614 CB 1.212 66 residues pruned to eliminate duplicates Z: 26 20.163 1.830 0.714 0.838 0.920 0.600 CB 1.045 26 residues pruned to eliminate duplicates Z: 57 33.111 1.929 0.600 0.701 0.929 0.625 CB 1.285 57 residues pruned to eliminate duplicates Z: 23 27.044 2.036 0.593 0.939 1.000 0.955 CB 1.235 23 residues pruned to eliminate duplicates Z: 16 18.067 1.881 0.665 0.879 0.867 0.800 CB 1.247 16 residues pruned to eliminate duplicates Z: 16 22.915 2.010 0.321 0.906 1.000 0.867 CA 1.585 16 residues pruned to eliminate duplicates Z: 57 33.029 1.935 0.681 0.709 0.911 0.643 CB 1.232 57 residues pruned to eliminate duplicates Z: 15 19.133 1.924 0.781 0.906 1.000 0.857 CB 1.062 15 residues pruned to eliminate duplicates Z: 16 17.470 1.829 0.369 0.919 1.000 0.933 CB 1.270 16 residues pruned to eliminate duplicates Z: 6 8.299 1.725 0.765 0.823 1.000 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 10 7.342 1.583 0.173 0.916 1.000 1.000 CB 0.930 10 residues pruned to eliminate duplicates Z: 15 26.710 1.927 1.176 0.933 1.000 0.714 CB 1.188 15 residues pruned to eliminate duplicates Z: 25 40.151 2.177 0.916 0.944 0.958 0.917 CB 1.420 25 residues pruned to eliminate duplicates Z: 14 26.125 2.068 0.974 0.932 1.000 0.846 CB 1.239 14 residues pruned to eliminate duplicates Z: 26 16.088 1.815 0.577 0.844 0.840 0.640 CB 0.995 26 residues pruned to eliminate duplicates Z: 24 38.630 2.109 0.929 0.953 1.000 0.913 CB 1.363 24 residues pruned to eliminate duplicates Z: 13 15.744 1.811 0.670 0.933 1.000 0.583 CB 1.048 13 residues pruned to eliminate duplicates Z: 25 36.466 2.068 0.981 0.929 1.000 0.917 CB 1.272 25 residues pruned to eliminate duplicates Z: 15 24.487 1.928 0.813 0.942 1.000 0.643 CB 1.299 15 residues pruned to eliminate duplicates Z: 14 19.383 1.841 0.938 0.920 1.000 0.615 CB 1.061 14 residues pruned to eliminate duplicates Z: 11 8.911 1.808 0.266 0.908 0.900 0.900 CB 0.972 11 residues pruned to eliminate duplicates Z: 26 41.714 2.131 1.007 0.938 1.000 0.920 CB 1.357 26 residues pruned to eliminate duplicates Z: 38 33.288 1.943 0.984 0.786 0.973 0.541 CB 1.134 38 residues pruned to eliminate duplicates Z: 15 30.817 2.016 1.119 0.940 1.000 0.571 CB 1.338 15 residues pruned to eliminate duplicates Z: 15 18.348 1.873 0.682 0.892 1.000 0.929 CB 1.118 15 residues pruned to eliminate duplicates Z: 16 20.889 1.884 0.472 0.874 1.000 0.800 CB 1.415 16 residues pruned to eliminate duplicates Z: 32 38.487 2.160 0.862 0.837 0.935 0.516 CB 1.374 32 residues pruned to eliminate duplicates Z: 7 5.621 1.418 0.632 0.525 1.000 1.000 CA 0.968 Z: 6 5.727 1.770 0.506 0.847 0.800 0.200 CB 0.892 6 residues pruned to eliminate duplicates Z: 24 19.797 1.785 0.817 0.824 0.957 0.478 CB 1.005 24 residues pruned to eliminate duplicates Z: 26 24.291 1.983 0.360 0.953 1.000 1.000 CB 1.240 26 residues pruned to eliminate duplicates Z: 13 12.536 1.753 0.531 0.904 1.000 1.000 CB 0.960 13 residues pruned to eliminate duplicates Z: 10 9.689 1.863 1.011 0.759 0.667 0.333 CB 1.027 10 residues pruned to eliminate duplicates Z: 24 21.531 1.887 0.946 0.851 0.870 0.652 CB 1.041 25 residues pruned to eliminate duplicates Z: 15 17.768 1.913 0.342 0.914 1.000 1.000 CB 1.308 15 residues pruned to eliminate duplicates Z: 12 16.012 1.867 0.515 0.859 0.909 0.909 CB 1.381 12 residues pruned to eliminate duplicates Z: 16 19.989 1.848 0.480 0.933 1.000 1.000 CB 1.317 16 residues pruned to eliminate duplicates Z: 16 25.029 2.001 0.553 0.846 1.000 0.733 CB 1.544 16 residues pruned to eliminate duplicates Z: 16 22.731 1.895 0.730 0.897 1.000 0.933 CB 1.282 16 residues pruned to eliminate duplicates Z: 21 32.068 2.112 0.729 0.945 1.000 0.850 CB 1.360 21 residues pruned to eliminate duplicates Z: 16 23.278 2.027 0.436 0.896 0.933 0.867 CA 1.584 16 residues pruned to eliminate duplicates Z: 26 33.104 2.051 0.865 0.945 1.000 0.800 CB 1.198 26 residues pruned to eliminate duplicates Z: 55 34.841 1.976 0.781 0.712 0.907 0.648 CB 1.225 55 residues pruned to eliminate duplicates Z: 26 30.943 2.030 0.465 0.946 1.000 0.960 CB 1.439 26 residues pruned to eliminate duplicates Z: 67 39.367 2.004 0.527 0.784 0.955 0.758 CB 1.291 67 residues pruned to eliminate duplicates Z: 10 12.785 1.670 0.605 0.844 1.000 0.556 CA 1.183 10 residues pruned to eliminate duplicates Z: 26 18.074 1.808 0.695 0.853 0.960 0.640 CB 0.908 26 residues pruned to eliminate duplicates Z: 16 20.180 1.971 0.259 0.870 1.000 0.800 CB 1.533 16 residues pruned to eliminate duplicates Z: 21 30.707 2.027 1.084 0.830 0.950 0.700 CB 1.286 21 residues pruned to eliminate duplicates Z: 25 36.671 2.159 0.773 0.929 1.000 0.792 CB 1.368 25 residues pruned to eliminate duplicates Z: 14 27.186 1.920 1.274 0.941 1.000 0.615 CB 1.198 14 residues pruned to eliminate duplicates Z: 11 11.179 1.580 0.672 0.936 1.000 0.900 CB 0.932 10 residues pruned to eliminate duplicates Z: 28 18.048 1.806 0.808 0.783 0.741 0.704 CB 1.119 28 residues pruned to eliminate duplicates Z: 15 22.232 1.906 0.859 0.891 1.000 0.643 CB 1.206 15 residues pruned to eliminate duplicates Z: 15 15.940 1.962 0.207 0.929 1.000 0.929 CB 1.259 15 residues pruned to eliminate duplicates Z: 16 14.109 1.827 0.413 0.935 1.000 1.000 CB 0.984 16 residues pruned to eliminate duplicates Z: 15 23.599 1.976 0.781 0.904 1.000 0.500 CB 1.277 15 residues pruned to eliminate duplicates Z: 11 20.622 2.092 0.533 0.894 1.000 0.900 CB 1.459 11 residues pruned to eliminate duplicates Z: 16 19.651 1.846 0.806 0.905 1.000 0.867 CB 1.083 16 residues pruned to eliminate duplicates Z: 26 35.940 2.077 0.799 0.947 1.000 0.920 CB 1.329 26 residues pruned to eliminate duplicates Z: 15 21.259 1.973 0.409 0.911 1.000 1.000 CB 1.449 15 residues pruned to eliminate duplicates Z: 24 34.350 2.124 0.726 0.946 1.000 0.913 CB 1.351 24 residues pruned to eliminate duplicates Z: 15 22.093 2.007 0.586 0.914 1.000 1.000 CB 1.311 15 residues pruned to eliminate duplicates Z: 10 10.147 1.672 0.500 0.889 1.000 0.556 CB 0.970 10 residues pruned to eliminate duplicates Z: 10 13.747 1.760 0.969 0.801 0.889 0.444 CB 1.144 10 residues pruned to eliminate duplicates Z: 51 38.017 2.032 0.590 0.797 0.940 0.780 CB 1.364 51 residues pruned to eliminate duplicates Z: 18 34.073 1.969 1.048 0.936 1.000 0.882 CB 1.427 18 residues pruned to eliminate duplicates Z: 25 40.949 2.133 0.955 0.938 1.000 0.792 CB 1.394 25 residues pruned to eliminate duplicates Z: 8 3.975 1.331 0.612 0.225 1.000 0.571 CB 0.966 8 residues pruned to eliminate duplicates Z: 6 7.967 1.847 0.261 0.778 1.000 0.800 CB 1.197 6 residues pruned to eliminate duplicates Z: 28 17.075 1.802 0.777 0.736 0.815 0.704 CB 1.019 28 residues pruned to eliminate duplicates Z: 16 22.885 1.926 1.153 0.782 0.933 0.333 CB 1.191 16 residues pruned to eliminate duplicates Z: 36 38.434 2.072 0.711 0.800 1.000 0.743 CB 1.410 36 residues pruned to eliminate duplicates Z: 15 11.967 1.826 0.164 0.917 1.000 1.000 CB 1.063 14 residues pruned to eliminate duplicates Z: 26 36.237 2.110 1.072 0.905 0.920 0.720 CB 1.282 26 residues pruned to eliminate duplicates Z: 26 27.549 2.014 0.442 0.939 0.960 0.960 CB 1.372 26 residues pruned to eliminate duplicates Z: 17 11.215 1.739 0.241 0.893 0.938 0.875 CB 0.995 17 residues pruned to eliminate duplicates Z: 21 26.373 1.889 0.814 0.714 0.950 0.700 CB 1.492 23 residues pruned to eliminate duplicates Z: 10 11.024 1.823 0.157 0.899 1.000 1.000 CB 1.246 10 residues pruned to eliminate duplicates Z: 15 23.707 2.010 0.692 0.920 0.857 0.429 CB 1.530 15 residues pruned to eliminate duplicates Z: 24 36.629 2.128 0.848 0.930 1.000 0.826 CB 1.358 24 residues pruned to eliminate duplicates Z: 10 10.231 1.882 0.239 0.532 1.000 0.333 CB 1.417 9 residues pruned to eliminate duplicates Z: 8 7.920 1.700 0.298 0.890 0.857 0.571 CB 1.139 8 residues pruned to eliminate duplicates Z: 25 30.511 2.026 0.678 0.930 1.000 0.917 CB 1.281 25 residues pruned to eliminate duplicates Z: 25 32.860 2.052 1.046 0.746 0.958 0.667 CB 1.338 27 residues pruned to eliminate duplicates Z: 27 29.788 2.062 0.740 0.776 0.885 0.654 CB 1.443 27 residues pruned to eliminate duplicates Z: 15 23.979 1.991 0.494 0.921 1.000 0.714 CA 1.516 14 residues pruned to eliminate duplicates Z: 26 20.619 1.811 0.781 0.847 0.960 0.720 CB 0.989 26 residues pruned to eliminate duplicates Z: 6 10.286 1.883 0.606 0.758 0.800 0.400 CA 1.511 6 residues pruned to eliminate duplicates Z: 14 10.893 1.679 0.670 0.936 1.000 0.923 CB 0.750 14 residues pruned to eliminate duplicates Z: 8 9.368 1.902 0.250 0.615 1.000 0.857 CA 1.335 8 residues pruned to eliminate duplicates Z: 20 13.350 1.758 0.410 0.836 0.947 0.737 CB 0.976 20 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 8 D: 68 E: 100 F: 26 CC for partial structure against native data = 35.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.404, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.591, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1099 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 252 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 58.462 2.303 1.198 0.951 1.000 0.609 CB 1.660 B: 24 49.689 2.302 0.971 0.932 1.000 0.478 CB 1.595 24 residues pruned to eliminate duplicates C: 24 43.663 2.276 0.638 0.939 1.000 0.696 CB 1.697 25 residues pruned to eliminate duplicates D: 24 46.367 2.288 1.003 0.951 0.913 0.478 CB 1.593 24 residues pruned to eliminate duplicates E: 25 46.352 2.260 0.900 0.940 0.917 0.500 CB 1.669 F: 24 39.100 2.279 0.973 0.942 0.783 0.348 CB 1.606 24 residues pruned to eliminate duplicates G: 46 35.901 2.090 0.452 0.733 0.933 0.733 CB 1.532 H: 16 24.307 2.080 0.514 0.861 0.933 0.800 CB 1.569 16 residues pruned to eliminate duplicates I: 25 45.710 2.287 0.971 0.914 0.917 0.583 CB 1.596 25 residues pruned to eliminate duplicates J: 25 47.049 2.231 1.027 0.938 0.958 0.375 CB 1.541 25 residues pruned to eliminate duplicates K: 15 37.498 2.244 1.148 0.932 1.000 0.429 CB 1.452 L: 10 20.665 2.118 0.772 0.861 0.889 0.444 CB 1.517 10 residues pruned to eliminate duplicates M: 22 35.169 2.316 0.829 0.805 0.905 0.667 CB 1.534 15 residues pruned to eliminate duplicates N: 24 42.014 2.262 0.867 0.951 0.870 0.609 CB 1.643 24 residues pruned to eliminate duplicates O: 24 38.618 2.263 1.032 0.930 0.783 0.348 CB 1.564 24 residues pruned to eliminate duplicates P: 25 44.040 2.240 0.760 0.918 1.000 0.833 CB 1.608 25 residues pruned to eliminate duplicates Q: 16 23.702 2.016 0.300 0.881 1.000 0.733 CB 1.691 16 residues pruned to eliminate duplicates R: 15 27.182 2.181 0.800 0.913 1.000 0.786 CB 1.310 15 residues pruned to eliminate duplicates S: 23 44.152 2.323 1.033 0.955 0.909 0.364 CB 1.507 23 residues pruned to eliminate duplicates T: 19 26.540 2.154 0.972 0.912 0.722 0.333 CB 1.444 19 residues pruned to eliminate duplicates U: 23 34.373 2.244 0.537 0.949 0.955 0.955 CB 1.536 23 residues pruned to eliminate duplicates V: 26 53.781 2.262 1.085 0.914 1.000 0.400 CB 1.613 25 residues pruned to eliminate duplicates W: 14 30.737 2.042 0.800 0.857 1.000 0.692 CB 1.709 14 residues pruned to eliminate duplicates X: 15 33.907 2.256 0.792 0.890 0.929 0.714 CA 1.737 16 residues pruned to eliminate duplicates Y: 15 34.577 2.099 1.119 0.942 1.000 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 25 50.303 2.225 0.984 0.944 0.958 0.542 CB 1.680 25 residues pruned to eliminate duplicates Z: 15 29.562 2.189 0.658 0.897 0.929 0.714 CA 1.678 15 residues pruned to eliminate duplicates Z: 17 24.377 1.944 0.482 0.876 0.938 0.750 CA 1.640 17 residues pruned to eliminate duplicates Z: 26 45.405 2.220 1.039 0.914 0.920 0.560 CB 1.543 26 residues pruned to eliminate duplicates Z: 15 30.871 2.195 0.653 0.895 0.929 0.643 CA 1.755 15 residues pruned to eliminate duplicates Z: 16 32.647 2.194 0.816 0.889 0.933 0.600 CB 1.631 16 residues pruned to eliminate duplicates Z: 16 27.700 1.964 0.730 0.917 1.000 0.867 CB 1.485 Z: 25 38.115 2.240 0.658 0.911 0.958 0.917 CB 1.549 25 residues pruned to eliminate duplicates Z: 36 44.900 2.210 0.905 0.765 0.943 0.400 CB 1.512 36 residues pruned to eliminate duplicates Z: 24 43.500 2.320 0.642 0.930 1.000 0.957 CB 1.666 24 residues pruned to eliminate duplicates Z: 16 25.246 1.992 0.447 0.882 1.000 0.800 CA 1.637 16 residues pruned to eliminate duplicates Z: 35 42.757 2.191 0.942 0.788 0.912 0.500 CB 1.467 35 residues pruned to eliminate duplicates Z: 15 25.023 2.166 0.589 0.867 0.857 0.571 CA 1.658 15 residues pruned to eliminate duplicates Z: 26 45.687 2.211 0.811 0.913 1.000 0.840 CB 1.614 26 residues pruned to eliminate duplicates Z: 9 4.982 1.722 -0.021 0.419 1.000 0.750 CB 1.137 9 residues pruned to eliminate duplicates Z: 16 46.355 2.297 1.224 0.924 1.000 0.667 CB 1.645 16 residues pruned to eliminate duplicates Z: 26 17.968 1.916 0.167 0.829 0.960 0.760 CB 1.260 Z: 14 11.807 1.954 0.103 0.900 1.000 1.000 CB 1.085 Z: 25 43.657 2.253 0.834 0.924 0.958 0.750 CB 1.580 25 residues pruned to eliminate duplicates Z: 66 65.152 2.223 0.964 0.807 0.954 0.477 CB 1.484 56 residues pruned to eliminate duplicates Z: 14 13.964 1.928 0.308 0.906 1.000 0.846 CB 1.092 14 residues pruned to eliminate duplicates Z: 13 25.939 2.108 0.828 0.864 0.917 0.750 CB 1.554 13 residues pruned to eliminate duplicates Z: 38 44.928 2.114 0.973 0.761 0.973 0.514 CB 1.444 38 residues pruned to eliminate duplicates Z: 15 21.627 1.982 0.490 0.919 1.000 1.000 CB 1.380 15 residues pruned to eliminate duplicates Z: 14 27.401 2.199 0.958 0.920 0.923 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 25 46.085 2.286 0.798 0.942 1.000 0.542 CB 1.588 25 residues pruned to eliminate duplicates Z: 11 18.507 1.966 0.532 0.901 1.000 0.900 CB 1.387 Z: 15 28.847 2.145 0.717 0.919 0.929 0.857 CA 1.589 15 residues pruned to eliminate duplicates Z: 26 59.621 2.250 1.293 0.950 1.000 0.800 CB 1.594 33 residues pruned to eliminate duplicates Z: 24 42.131 2.257 0.600 0.940 1.000 0.826 CB 1.690 24 residues pruned to eliminate duplicates Z: 25 51.884 2.279 1.023 0.942 1.000 0.875 CB 1.593 25 residues pruned to eliminate duplicates Z: 15 23.046 2.089 0.608 0.899 1.000 0.500 CB 1.311 15 residues pruned to eliminate duplicates Z: 16 20.030 1.828 0.702 0.920 1.000 0.667 CB 1.171 11 residues pruned to eliminate duplicates Z: 36 44.984 2.213 0.886 0.787 0.943 0.314 CB 1.501 36 residues pruned to eliminate duplicates Z: 14 18.414 1.941 0.866 0.882 0.923 0.538 CB 1.106 14 residues pruned to eliminate duplicates Z: 7 9.916 1.860 0.538 0.857 1.000 0.667 CB 1.043 Z: 15 20.229 2.086 0.269 0.927 1.000 0.929 CB 1.431 15 residues pruned to eliminate duplicates Z: 14 14.260 1.925 0.384 0.893 1.000 0.923 CB 1.066 14 residues pruned to eliminate duplicates Z: 16 24.948 2.051 0.486 0.914 0.933 0.933 CB 1.602 16 residues pruned to eliminate duplicates Z: 14 21.202 2.001 0.744 0.934 1.000 0.846 CB 1.175 14 residues pruned to eliminate duplicates Z: 14 33.832 2.246 0.911 0.951 1.000 0.923 CB 1.507 14 residues pruned to eliminate duplicates Z: 15 24.338 2.098 0.399 0.904 1.000 0.857 CA 1.579 14 residues pruned to eliminate duplicates Z: 15 21.408 2.000 0.508 0.900 1.000 0.857 CB 1.356 15 residues pruned to eliminate duplicates Z: 16 22.788 1.971 0.493 0.885 0.933 0.733 CB 1.547 16 residues pruned to eliminate duplicates Z: 17 20.317 1.906 0.467 0.852 1.000 0.812 CA 1.344 17 residues pruned to eliminate duplicates Z: 16 24.637 2.027 0.623 0.843 0.933 0.667 CA 1.543 16 residues pruned to eliminate duplicates Z: 16 23.137 1.970 0.457 0.882 0.933 0.733 CB 1.613 16 residues pruned to eliminate duplicates Z: 14 31.825 2.184 0.887 0.927 1.000 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 16 24.007 1.977 0.536 0.901 1.000 0.600 CB 1.456 16 residues pruned to eliminate duplicates Z: 25 45.461 2.299 0.821 0.929 0.958 0.792 CB 1.618 25 residues pruned to eliminate duplicates Z: 66 60.849 2.170 0.957 0.800 0.938 0.369 CB 1.457 66 residues pruned to eliminate duplicates Z: 25 48.871 2.279 0.951 0.922 0.958 0.792 CB 1.646 25 residues pruned to eliminate duplicates Z: 15 32.808 2.193 0.805 0.867 0.929 0.714 CA 1.745 16 residues pruned to eliminate duplicates Z: 24 49.572 2.340 0.771 0.954 1.000 0.957 CB 1.715 24 residues pruned to eliminate duplicates Z: 14 19.549 2.060 0.233 0.859 1.000 0.923 CA 1.571 14 residues pruned to eliminate duplicates Z: 16 34.671 2.213 1.186 0.925 0.867 0.467 CB 1.498 16 residues pruned to eliminate duplicates Z: 24 47.335 2.193 0.953 0.934 1.000 0.739 CB 1.607 24 residues pruned to eliminate duplicates Z: 17 32.714 1.971 0.862 0.940 1.000 0.750 CA 1.548 17 residues pruned to eliminate duplicates Z: 24 27.028 2.231 0.146 0.911 0.957 0.870 CB 1.634 24 residues pruned to eliminate duplicates Z: 26 39.594 2.201 0.886 0.911 0.920 0.680 CB 1.469 26 residues pruned to eliminate duplicates Z: 10 11.991 1.892 0.628 0.825 0.778 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 12 10.983 1.885 0.160 0.760 1.000 0.364 CB 1.202 12 residues pruned to eliminate duplicates Z: 16 20.241 2.090 0.127 0.932 1.000 0.933 CA 1.549 16 residues pruned to eliminate duplicates Z: 15 19.520 2.015 0.253 0.873 1.000 0.714 CB 1.505 15 residues pruned to eliminate duplicates Z: 16 22.450 1.998 0.644 0.852 0.867 0.333 CB 1.507 16 residues pruned to eliminate duplicates Z: 16 26.535 1.985 0.528 0.909 1.000 0.800 CB 1.603 16 residues pruned to eliminate duplicates Z: 23 27.580 1.996 0.748 0.828 0.909 0.500 CB 1.395 23 residues pruned to eliminate duplicates Z: 16 18.202 2.062 0.249 0.902 1.000 0.867 CB 1.301 15 residues pruned to eliminate duplicates Z: 26 37.465 2.184 0.727 0.905 0.960 0.680 CB 1.473 26 residues pruned to eliminate duplicates Z: 25 39.089 2.214 0.579 0.926 1.000 0.958 CB 1.601 25 residues pruned to eliminate duplicates Z: 23 52.218 2.342 0.888 0.949 1.000 0.818 CB 1.737 23 residues pruned to eliminate duplicates Z: 26 52.274 2.263 1.024 0.927 1.000 0.680 CB 1.599 26 residues pruned to eliminate duplicates Z: 14 21.144 2.162 0.343 0.930 1.000 1.000 CB 1.412 14 residues pruned to eliminate duplicates Z: 15 15.934 1.878 0.815 0.914 0.857 0.429 CB 1.031 15 residues pruned to eliminate duplicates Z: 15 18.240 1.969 0.080 0.912 1.000 1.000 CA 1.623 15 residues pruned to eliminate duplicates Z: 11 9.360 1.744 0.313 0.776 0.900 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 18.726 2.028 0.538 0.810 1.000 0.444 CB 1.528 10 residues pruned to eliminate duplicates Z: 16 23.765 2.073 0.435 0.909 0.933 0.733 CA 1.569 16 residues pruned to eliminate duplicates Z: 23 27.947 1.942 0.853 0.826 0.955 0.591 CB 1.308 23 residues pruned to eliminate duplicates Z: 24 31.129 2.166 0.266 0.909 1.000 0.913 CB 1.680 24 residues pruned to eliminate duplicates Z: 45 44.026 2.091 0.891 0.780 0.932 0.455 CB 1.408 35 residues pruned to eliminate duplicates Z: 22 51.689 2.304 1.054 0.949 1.000 0.810 CB 1.645 22 residues pruned to eliminate duplicates Z: 67 44.447 2.039 0.750 0.804 0.894 0.606 CB 1.315 66 residues pruned to eliminate duplicates Z: 25 42.384 2.196 0.758 0.917 0.958 0.667 CB 1.650 25 residues pruned to eliminate duplicates Z: 15 16.929 1.932 0.545 0.886 0.929 0.786 CB 1.178 15 residues pruned to eliminate duplicates Z: 25 50.883 2.286 1.025 0.945 0.958 0.708 CB 1.620 25 residues pruned to eliminate duplicates Z: 24 51.794 2.313 1.009 0.944 0.957 0.522 CB 1.683 24 residues pruned to eliminate duplicates Z: 26 35.876 2.198 0.465 0.921 1.000 0.960 CB 1.569 26 residues pruned to eliminate duplicates Z: 26 39.327 2.202 0.797 0.907 0.920 0.680 CB 1.536 26 residues pruned to eliminate duplicates Z: 14 36.470 2.250 1.033 0.924 1.000 0.769 CB 1.553 14 residues pruned to eliminate duplicates Z: 16 28.996 2.155 0.663 0.949 1.000 1.000 CB 1.442 16 residues pruned to eliminate duplicates Z: 16 19.378 2.009 0.454 0.886 0.933 0.733 CB 1.324 16 residues pruned to eliminate duplicates Z: 24 50.905 2.270 1.140 0.933 0.957 0.609 CB 1.594 24 residues pruned to eliminate duplicates Z: 9 8.663 1.925 0.185 0.754 0.875 0.750 CB 1.223 4 residues pruned to eliminate duplicates Z: 15 25.282 2.081 0.446 0.927 1.000 0.571 CB 1.574 15 residues pruned to eliminate duplicates Z: 23 47.786 2.301 1.023 0.949 0.955 0.409 CB 1.583 23 residues pruned to eliminate duplicates Z: 25 41.947 2.241 0.803 0.906 0.958 0.625 CB 1.573 25 residues pruned to eliminate duplicates Z: 9 7.875 1.559 0.323 0.852 1.000 0.500 CB 0.998 Z: 15 16.043 1.764 0.671 0.867 1.000 0.714 CB 1.064 15 residues pruned to eliminate duplicates Z: 17 15.317 1.925 0.225 0.870 0.938 0.812 CB 1.265 17 residues pruned to eliminate duplicates Z: 13 15.387 1.964 0.402 0.886 0.917 0.917 CB 1.270 13 residues pruned to eliminate duplicates Z: 15 29.972 2.079 0.769 0.925 0.929 0.643 CB 1.646 16 residues pruned to eliminate duplicates Z: 8 10.555 1.687 0.527 0.783 1.000 0.429 CA 1.207 8 residues pruned to eliminate duplicates Z: 19 40.195 2.295 1.078 0.929 0.889 0.500 CB 1.564 19 residues pruned to eliminate duplicates Z: 15 32.880 2.212 1.015 0.902 1.000 0.429 CB 1.407 15 residues pruned to eliminate duplicates Z: 26 48.080 2.243 0.934 0.922 1.000 0.640 CB 1.559 26 residues pruned to eliminate duplicates Z: 25 41.815 2.230 0.712 0.936 0.958 0.792 CB 1.624 25 residues pruned to eliminate duplicates Z: 42 43.400 2.128 0.899 0.741 0.927 0.561 CB 1.458 38 residues pruned to eliminate duplicates Z: 26 40.070 2.179 0.680 0.890 1.000 0.800 CB 1.575 26 residues pruned to eliminate duplicates Z: 9 10.382 1.722 0.220 0.861 1.000 0.875 CB 1.284 7 residues pruned to eliminate duplicates Z: 34 44.974 2.204 1.028 0.824 0.879 0.394 CB 1.505 34 residues pruned to eliminate duplicates Z: 16 16.061 1.767 0.635 0.918 0.867 0.800 CB 1.168 16 residues pruned to eliminate duplicates Z: 15 21.891 2.079 0.219 0.914 1.000 0.857 CB 1.632 15 residues pruned to eliminate duplicates Z: 26 39.053 2.158 0.937 0.909 0.920 0.360 CB 1.442 26 residues pruned to eliminate duplicates Z: 25 49.197 2.253 1.018 0.946 0.958 0.625 CB 1.594 25 residues pruned to eliminate duplicates Z: 16 17.245 1.993 0.278 0.901 0.933 0.867 CB 1.337 16 residues pruned to eliminate duplicates Z: 15 31.347 2.182 0.574 0.929 1.000 0.857 CA 1.707 15 residues pruned to eliminate duplicates Z: 27 32.542 2.137 0.600 0.811 0.923 0.538 CB 1.543 27 residues pruned to eliminate duplicates Z: 68 50.852 2.142 0.554 0.804 0.970 0.612 CB 1.475 68 residues pruned to eliminate duplicates Z: 13 17.226 2.001 0.618 0.919 1.000 0.583 CB 1.083 14 residues pruned to eliminate duplicates Z: 16 20.186 1.836 0.687 0.929 1.000 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 16 16.770 1.876 0.463 0.910 1.000 0.867 CB 1.118 16 residues pruned to eliminate duplicates Z: 17 23.432 1.881 0.783 0.899 0.938 0.438 CB 1.332 17 residues pruned to eliminate duplicates Z: 7 5.463 1.761 -0.048 0.593 1.000 0.333 CB 1.218 6 residues pruned to eliminate duplicates Z: 24 56.525 2.286 1.269 0.955 1.000 0.391 CB 1.562 24 residues pruned to eliminate duplicates Z: 16 19.051 1.893 0.507 0.911 1.000 0.933 CB 1.221 15 residues pruned to eliminate duplicates Z: 26 42.048 2.172 0.879 0.913 0.920 0.720 CB 1.586 26 residues pruned to eliminate duplicates Z: 15 29.987 1.967 0.736 0.914 1.000 0.857 CA 1.660 15 residues pruned to eliminate duplicates Z: 7 6.980 1.800 0.605 0.864 0.833 0.500 CB 0.867 7 residues pruned to eliminate duplicates Z: 12 11.366 1.718 0.558 0.812 0.818 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 26 39.843 2.151 0.709 0.946 0.960 0.840 CA 1.562 26 residues pruned to eliminate duplicates Z: 8 12.143 2.103 0.202 0.704 1.000 0.571 CB 1.508 8 residues pruned to eliminate duplicates Z: 16 26.439 2.026 0.761 0.926 1.000 0.867 CB 1.342 16 residues pruned to eliminate duplicates Z: 17 16.511 1.906 0.262 0.884 0.938 0.812 CB 1.322 17 residues pruned to eliminate duplicates Z: 9 12.284 1.924 0.375 0.875 0.875 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 17 21.627 1.891 0.368 0.856 1.000 0.688 CA 1.541 17 residues pruned to eliminate duplicates Z: 9 11.935 1.940 0.646 0.850 0.750 0.625 CB 1.306 9 residues pruned to eliminate duplicates Z: 17 17.866 1.919 0.454 0.896 0.938 0.938 CB 1.222 17 residues pruned to eliminate duplicates Z: 14 18.303 2.060 0.552 0.889 0.923 0.846 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 26.376 2.024 0.569 0.863 1.000 0.786 CB 1.629 15 residues pruned to eliminate duplicates Z: 16 25.019 1.984 0.502 0.910 1.000 0.867 CA 1.538 16 residues pruned to eliminate duplicates Z: 14 17.648 1.911 0.653 0.915 0.923 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 12 23.902 2.134 0.885 0.859 0.909 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 57 40.490 2.068 0.576 0.718 0.929 0.679 CB 1.468 57 residues pruned to eliminate duplicates Z: 26 37.288 2.163 0.566 0.904 1.000 0.840 CA 1.567 26 residues pruned to eliminate duplicates Z: 6 2.753 1.687 0.094 0.351 0.600 0.400 CA 1.307 6 residues pruned to eliminate duplicates Z: 25 41.666 2.265 0.917 0.919 0.875 0.500 CB 1.578 25 residues pruned to eliminate duplicates Z: 25 31.604 2.010 0.658 0.915 0.917 0.708 CB 1.493 25 residues pruned to eliminate duplicates Z: 15 20.390 1.895 0.643 0.893 1.000 0.714 CB 1.256 16 residues pruned to eliminate duplicates Z: 9 9.152 1.695 0.543 0.917 0.875 0.875 CB 0.998 9 residues pruned to eliminate duplicates Z: 9 8.996 1.727 0.538 0.854 0.875 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 10 10.402 1.644 0.567 0.808 0.889 0.667 CB 1.157 10 residues pruned to eliminate duplicates Z: 14 18.289 2.140 0.067 0.920 1.000 1.000 CB 1.565 14 residues pruned to eliminate duplicates Z: 63 65.716 2.221 0.962 0.815 0.968 0.516 CB 1.505 68 residues pruned to eliminate duplicates Z: 14 28.553 2.172 0.991 0.922 0.923 0.308 CB 1.395 14 residues pruned to eliminate duplicates Z: 16 14.688 1.901 0.187 0.905 1.000 0.933 CB 1.196 16 residues pruned to eliminate duplicates Z: 7 5.425 1.371 0.543 0.744 0.833 0.333 O 1.009 6 residues pruned to eliminate duplicates Z: 10 16.530 1.979 0.602 0.819 1.000 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 45 39.408 2.123 0.551 0.752 0.955 0.659 CB 1.509 45 residues pruned to eliminate duplicates Z: 14 21.714 2.118 0.523 0.910 1.000 0.846 CB 1.324 14 residues pruned to eliminate duplicates Z: 16 13.410 1.888 0.060 0.897 1.000 0.933 CB 1.240 16 residues pruned to eliminate duplicates Z: 12 14.660 1.788 0.716 0.895 0.909 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 32 29.804 1.944 0.641 0.648 1.000 0.774 CB 1.463 29 residues pruned to eliminate duplicates Z: 16 15.965 1.968 0.292 0.874 0.933 0.867 CB 1.265 16 residues pruned to eliminate duplicates Z: 51 34.220 2.053 0.412 0.707 0.960 0.600 CB 1.440 51 residues pruned to eliminate duplicates Z: 16 17.249 1.944 0.350 0.834 0.933 0.733 CB 1.363 16 residues pruned to eliminate duplicates Z: 15 28.557 2.035 0.677 0.933 1.000 0.500 CB 1.560 15 residues pruned to eliminate duplicates Z: 16 24.608 1.940 0.612 0.906 1.000 0.600 CB 1.445 16 residues pruned to eliminate duplicates Z: 16 21.003 1.997 0.558 0.812 0.867 0.333 CB 1.533 16 residues pruned to eliminate duplicates Z: 9 6.295 1.596 0.188 0.763 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 16 17.843 1.983 0.390 0.860 0.933 0.800 CB 1.317 16 residues pruned to eliminate duplicates Z: 51 57.384 2.231 0.913 0.804 0.940 0.440 CB 1.551 51 residues pruned to eliminate duplicates Z: 9 5.700 1.442 0.359 0.367 1.000 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 25 48.025 2.270 0.890 0.924 1.000 0.792 CB 1.605 25 residues pruned to eliminate duplicates Z: 12 13.868 1.830 0.912 0.755 0.727 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 25 17.357 1.923 0.176 0.857 0.917 0.708 CB 1.259 25 residues pruned to eliminate duplicates Z: 17 11.576 1.884 0.570 0.621 0.688 0.562 CB 1.269 17 residues pruned to eliminate duplicates Z: 27 32.896 2.153 0.566 0.793 0.923 0.500 CB 1.603 27 residues pruned to eliminate duplicates Z: 65 44.386 2.100 0.722 0.728 0.875 0.438 CB 1.427 65 residues pruned to eliminate duplicates Z: 15 21.116 2.110 0.365 0.898 1.000 0.857 CB 1.402 15 residues pruned to eliminate duplicates Z: 17 18.160 1.898 0.543 0.898 0.938 0.875 CB 1.182 17 residues pruned to eliminate duplicates Z: 15 24.932 1.930 0.786 0.807 1.000 0.357 CB 1.478 15 residues pruned to eliminate duplicates Z: 15 17.501 1.861 0.727 0.900 0.857 0.500 CB 1.213 15 residues pruned to eliminate duplicates Z: 62 50.369 2.065 1.012 0.797 0.918 0.328 CB 1.304 63 residues pruned to eliminate duplicates Z: 7 9.251 1.834 0.345 0.851 1.000 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 11 8.999 1.732 0.704 0.790 0.600 0.500 CA 1.245 11 residues pruned to eliminate duplicates Z: 10 11.982 1.793 0.606 0.737 0.889 0.444 CA 1.261 10 residues pruned to eliminate duplicates Z: 15 19.537 2.040 0.382 0.886 0.929 0.571 CB 1.438 15 residues pruned to eliminate duplicates Z: 15 26.377 2.083 0.636 0.921 1.000 0.714 CB 1.455 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 15.039 1.995 0.466 0.923 1.000 1.000 CB 1.043 13 residues pruned to eliminate duplicates Z: 15 13.281 1.932 0.396 0.901 0.857 0.786 CB 1.096 15 residues pruned to eliminate duplicates Z: 14 15.113 1.982 0.530 0.893 0.923 0.615 CB 1.074 14 residues pruned to eliminate duplicates Z: 15 19.480 1.900 0.736 0.902 1.000 0.857 CB 1.126 15 residues pruned to eliminate duplicates Z: 18 16.527 1.802 0.804 0.768 0.941 0.647 CB 1.033 16 residues pruned to eliminate duplicates Z: 14 21.956 1.964 0.908 0.906 1.000 0.538 CB 1.155 14 residues pruned to eliminate duplicates Z: 31 25.510 1.882 0.766 0.805 0.900 0.667 CB 1.193 31 residues pruned to eliminate duplicates Z: 16 16.351 1.870 0.835 0.864 0.867 0.667 CB 1.040 16 residues pruned to eliminate duplicates Z: 15 18.976 1.803 1.192 0.881 1.000 0.714 CB 0.929 15 residues pruned to eliminate duplicates Z: 6 6.598 1.696 0.574 0.685 1.000 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 8 11.823 1.768 0.414 0.913 1.000 1.000 CB 1.265 8 residues pruned to eliminate duplicates Z: 10 11.460 1.743 0.611 0.808 0.889 0.778 CB 1.170 11 residues pruned to eliminate duplicates Z: 9 13.551 1.774 0.601 0.851 1.000 0.750 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 10.022 1.727 0.246 0.914 1.000 0.889 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 12.036 1.715 0.527 0.852 1.000 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 6 6.030 1.591 0.545 0.766 0.800 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 11 13.479 1.675 0.807 0.917 1.000 0.700 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 12.488 1.700 0.924 0.889 0.889 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 7 9.062 1.821 0.335 0.511 1.000 0.333 CB 1.506 7 residues pruned to eliminate duplicates Z: 38 41.163 2.149 0.796 0.770 0.919 0.541 CB 1.503 38 residues pruned to eliminate duplicates Z: 22 29.206 2.183 0.849 0.700 0.905 0.619 CB 1.454 22 residues pruned to eliminate duplicates Z: 36 48.447 2.241 0.885 0.790 0.943 0.486 CB 1.595 36 residues pruned to eliminate duplicates Z: 43 35.519 2.042 0.636 0.688 0.929 0.524 CB 1.487 43 residues pruned to eliminate duplicates Z: 44 33.620 2.101 0.445 0.775 0.907 0.605 CB 1.460 44 residues pruned to eliminate duplicates Z: 66 49.760 2.200 0.506 0.790 0.954 0.692 CB 1.514 65 residues pruned to eliminate duplicates Z: 15 26.076 2.090 0.795 0.903 0.929 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 67 45.512 2.146 0.537 0.722 0.939 0.652 CB 1.480 67 residues pruned to eliminate duplicates Z: 70 52.740 2.135 0.623 0.776 0.957 0.725 CB 1.500 70 residues pruned to eliminate duplicates Z: 70 49.258 2.132 0.442 0.794 0.986 0.710 CB 1.513 67 residues pruned to eliminate duplicates Z: 14 39.577 2.300 1.149 0.914 1.000 0.462 CB 1.570 14 residues pruned to eliminate duplicates Z: 67 56.270 2.196 0.556 0.807 0.970 0.636 CB 1.599 67 residues pruned to eliminate duplicates Z: 65 55.373 2.204 0.620 0.808 0.969 0.641 CB 1.530 65 residues pruned to eliminate duplicates Z: 38 38.854 2.141 0.687 0.767 0.946 0.459 CB 1.476 38 residues pruned to eliminate duplicates Z: 70 56.197 2.171 0.635 0.792 0.957 0.710 CB 1.542 70 residues pruned to eliminate duplicates Z: 68 55.223 2.175 0.633 0.800 0.955 0.657 CB 1.530 68 residues pruned to eliminate duplicates Z: 67 53.266 2.156 0.672 0.797 0.939 0.606 CB 1.493 67 residues pruned to eliminate duplicates Z: 48 38.410 2.093 0.568 0.749 0.915 0.511 CB 1.495 48 residues pruned to eliminate duplicates Z: 37 38.187 2.089 0.892 0.732 0.917 0.556 CB 1.426 37 residues pruned to eliminate duplicates Z: 65 56.634 2.219 0.626 0.815 0.953 0.688 CB 1.566 65 residues pruned to eliminate duplicates Z: 17 27.600 1.992 0.866 0.810 1.000 0.875 CB 1.417 17 residues pruned to eliminate duplicates Z: 42 36.922 2.113 0.596 0.741 0.951 0.439 CB 1.448 42 residues pruned to eliminate duplicates Z: 69 49.331 2.163 0.520 0.778 0.956 0.735 CB 1.489 69 residues pruned to eliminate duplicates Z: 70 51.650 2.163 0.550 0.790 0.942 0.623 CB 1.526 70 residues pruned to eliminate duplicates Z: 67 55.511 2.181 0.636 0.802 0.955 0.576 CB 1.540 67 residues pruned to eliminate duplicates Z: 32 38.001 2.116 0.794 0.816 0.935 0.452 CB 1.460 32 residues pruned to eliminate duplicates Z: 59 49.190 2.182 0.592 0.838 0.931 0.517 CB 1.492 59 residues pruned to eliminate duplicates Z: 33 40.248 2.128 0.941 0.811 0.969 0.312 CB 1.357 33 residues pruned to eliminate duplicates Z: 36 36.666 2.123 0.787 0.769 0.914 0.371 CB 1.408 36 residues pruned to eliminate duplicates Z: 68 41.474 2.089 0.513 0.732 0.940 0.537 CB 1.384 68 residues pruned to eliminate duplicates Z: 67 49.388 2.104 0.684 0.742 0.939 0.424 CB 1.471 67 residues pruned to eliminate duplicates Z: 69 45.583 2.112 0.517 0.787 0.941 0.500 CB 1.425 69 residues pruned to eliminate duplicates Z: 68 50.029 2.143 0.584 0.801 0.955 0.537 CB 1.449 68 residues pruned to eliminate duplicates Z: 69 52.368 2.143 0.610 0.796 0.985 0.529 CB 1.441 69 residues pruned to eliminate duplicates Z: 68 52.213 2.158 0.573 0.806 0.955 0.522 CB 1.506 68 residues pruned to eliminate duplicates Z: 48 41.365 2.105 0.707 0.774 0.936 0.511 CB 1.408 48 residues pruned to eliminate duplicates Z: 57 38.376 2.042 0.654 0.695 0.911 0.518 CB 1.396 85 residues pruned to eliminate duplicates Z: 24 39.251 2.265 0.501 0.920 1.000 0.913 CB 1.695 24 residues pruned to eliminate duplicates Z: 69 51.339 2.142 0.606 0.787 0.926 0.632 CB 1.519 69 residues pruned to eliminate duplicates Z: 43 33.492 2.158 0.342 0.776 0.881 0.738 CB 1.588 43 residues pruned to eliminate duplicates Z: 68 55.872 2.172 0.675 0.794 0.955 0.522 CB 1.518 68 residues pruned to eliminate duplicates Z: 68 55.018 2.177 0.707 0.798 0.925 0.642 CB 1.507 68 residues pruned to eliminate duplicates Z: 70 58.392 2.168 0.728 0.792 0.971 0.551 CB 1.496 70 residues pruned to eliminate duplicates Z: 68 51.732 2.156 0.751 0.809 0.881 0.463 CB 1.452 68 residues pruned to eliminate duplicates Z: 37 39.097 2.199 0.534 0.781 0.944 0.722 CB 1.596 37 residues pruned to eliminate duplicates Z: 67 55.359 2.182 0.739 0.810 0.924 0.652 CB 1.483 67 residues pruned to eliminate duplicates Z: 70 58.491 2.162 0.717 0.793 0.971 0.507 CB 1.511 70 residues pruned to eliminate duplicates Z: 68 59.194 2.181 0.768 0.807 0.955 0.522 CB 1.502 68 residues pruned to eliminate duplicates Z: 36 50.562 2.190 0.985 0.825 0.971 0.686 CB 1.528 36 residues pruned to eliminate duplicates Z: 69 64.219 2.167 0.971 0.806 0.926 0.618 CB 1.507 69 residues pruned to eliminate duplicates Z: 67 54.906 2.189 0.819 0.798 0.879 0.485 CB 1.488 67 residues pruned to eliminate duplicates Z: 36 50.776 2.191 0.920 0.835 1.000 0.686 CB 1.528 36 residues pruned to eliminate duplicates Z: 68 64.882 2.177 0.948 0.808 0.970 0.433 CB 1.474 68 residues pruned to eliminate duplicates Z: 64 59.464 2.204 0.879 0.793 0.952 0.397 CB 1.469 64 residues pruned to eliminate duplicates Z: 70 45.497 2.114 0.782 0.779 0.841 0.333 CB 1.352 70 residues pruned to eliminate duplicates Z: 34 48.441 2.208 0.943 0.856 0.939 0.545 CB 1.544 34 residues pruned to eliminate duplicates Z: 34 43.202 2.147 0.916 0.809 0.939 0.515 CB 1.486 34 residues pruned to eliminate duplicates Z: 36 50.870 2.220 1.018 0.827 0.943 0.571 CB 1.534 36 residues pruned to eliminate duplicates Z: 68 60.978 2.191 0.964 0.801 0.940 0.418 CB 1.415 68 residues pruned to eliminate duplicates Z: 66 60.148 2.183 1.018 0.804 0.908 0.338 CB 1.431 66 residues pruned to eliminate duplicates Z: 36 45.570 2.208 0.993 0.782 0.943 0.343 CB 1.448 36 residues pruned to eliminate duplicates Z: 25 31.920 2.047 0.743 0.753 0.958 0.458 CB 1.520 25 residues pruned to eliminate duplicates Z: 69 64.710 2.172 0.959 0.795 0.971 0.426 CB 1.466 69 residues pruned to eliminate duplicates Z: 6 4.320 1.484 0.788 0.456 1.000 0.800 CB 0.762 6 residues pruned to eliminate duplicates Z: 38 45.481 2.117 0.942 0.774 0.973 0.676 CB 1.468 38 residues pruned to eliminate duplicates Z: 68 56.472 2.160 0.874 0.805 0.910 0.463 CB 1.435 68 residues pruned to eliminate duplicates Z: 68 61.380 2.155 0.939 0.791 0.940 0.463 CB 1.478 68 residues pruned to eliminate duplicates Z: 41 28.859 1.924 0.772 0.749 0.875 0.550 CB 1.225 41 residues pruned to eliminate duplicates Z: 29 24.592 1.901 0.762 0.764 0.964 0.571 CB 1.138 29 residues pruned to eliminate duplicates Z: 32 26.044 1.862 0.843 0.840 0.935 0.452 CB 1.087 32 residues pruned to eliminate duplicates Z: 16 20.643 1.857 0.834 0.832 0.933 0.533 CB 1.258 16 residues pruned to eliminate duplicates Z: 31 26.263 1.865 0.870 0.826 0.933 0.533 CB 1.111 31 residues pruned to eliminate duplicates Z: 26 20.851 1.824 0.834 0.720 0.960 0.560 CB 1.065 26 residues pruned to eliminate duplicates Z: 33 28.006 1.823 0.964 0.813 0.969 0.656 CB 1.087 33 residues pruned to eliminate duplicates Z: 49 45.811 2.106 0.736 0.762 0.979 0.708 CB 1.464 49 residues pruned to eliminate duplicates Z: 65 50.373 2.059 0.878 0.784 0.938 0.641 CB 1.353 65 residues pruned to eliminate duplicates Z: 31 19.767 1.852 0.840 0.643 0.867 0.233 CB 1.069 31 residues pruned to eliminate duplicates Z: 29 23.732 1.865 0.958 0.785 0.893 0.464 CB 1.071 29 residues pruned to eliminate duplicates Z: 16 21.229 1.769 1.006 0.802 1.000 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 31 24.908 1.847 0.893 0.817 0.933 0.433 CB 1.059 31 residues pruned to eliminate duplicates Z: 17 17.344 1.755 0.772 0.837 0.875 0.125 CB 1.192 17 residues pruned to eliminate duplicates Z: 14 20.322 1.852 0.801 0.914 1.000 0.462 CB 1.195 14 residues pruned to eliminate duplicates Z: 64 44.961 2.029 0.772 0.776 0.921 0.540 CB 1.342 64 residues pruned to eliminate duplicates Z: 36 47.748 2.242 0.803 0.800 0.971 0.800 CB 1.581 36 residues pruned to eliminate duplicates Z: 36 46.359 2.253 0.821 0.779 0.943 0.714 CB 1.584 36 residues pruned to eliminate duplicates Z: 36 45.105 2.258 0.751 0.787 0.943 0.714 CB 1.589 36 residues pruned to eliminate duplicates Z: 36 44.461 2.214 0.659 0.780 1.000 0.686 CB 1.598 36 residues pruned to eliminate duplicates Z: 35 49.825 2.252 0.881 0.799 0.971 0.706 CB 1.600 35 residues pruned to eliminate duplicates Z: 51 48.103 2.107 0.900 0.803 0.920 0.540 CB 1.418 51 residues pruned to eliminate duplicates Z: 37 47.389 2.209 0.932 0.775 0.944 0.556 CB 1.537 37 residues pruned to eliminate duplicates Z: 35 48.724 2.271 0.819 0.805 0.971 0.500 CB 1.597 35 residues pruned to eliminate duplicates Z: 52 48.515 2.099 0.901 0.797 0.941 0.510 CB 1.395 52 residues pruned to eliminate duplicates Z: 35 43.126 2.232 0.835 0.789 0.912 0.500 CB 1.536 35 residues pruned to eliminate duplicates Z: 35 52.177 2.248 0.975 0.806 0.971 0.676 CB 1.589 35 residues pruned to eliminate duplicates Z: 36 50.001 2.226 0.865 0.778 1.000 0.514 CB 1.593 36 residues pruned to eliminate duplicates Z: 67 46.493 2.055 0.829 0.796 0.894 0.348 CB 1.314 67 residues pruned to eliminate duplicates Z: 36 50.768 2.257 0.903 0.800 0.971 0.429 CB 1.582 36 residues pruned to eliminate duplicates Z: 37 43.470 2.175 0.914 0.760 0.917 0.417 CB 1.506 37 residues pruned to eliminate duplicates Z: 27 46.345 2.222 1.052 0.819 0.923 0.462 CB 1.637 27 residues pruned to eliminate duplicates Z: 36 45.964 2.231 0.878 0.776 0.943 0.486 CB 1.541 36 residues pruned to eliminate duplicates Z: 66 53.527 2.075 0.940 0.811 0.954 0.431 CB 1.320 66 residues pruned to eliminate duplicates Z: 36 38.855 2.217 0.670 0.773 0.914 0.457 CB 1.525 36 residues pruned to eliminate duplicates Z: 36 45.504 2.237 0.961 0.775 0.914 0.514 CB 1.503 Z: 24 46.369 2.273 1.125 0.936 0.913 0.348 CB 1.527 24 residues pruned to eliminate duplicates Z: 36 39.983 2.161 0.892 0.782 0.943 0.343 CB 1.368 36 residues pruned to eliminate duplicates Z: 17 36.924 2.328 1.054 0.939 0.875 0.438 CB 1.533 17 residues pruned to eliminate duplicates Z: 35 43.030 2.235 0.817 0.780 0.941 0.176 CB 1.508 35 residues pruned to eliminate duplicates Z: 43 39.294 2.061 0.921 0.812 0.881 0.262 CB 1.325 79 residues pruned to eliminate duplicates Z: 59 34.914 2.046 0.551 0.640 0.879 0.586 CB 1.441 59 residues pruned to eliminate duplicates Z: 57 37.674 2.059 0.517 0.683 0.946 0.554 CB 1.440 57 residues pruned to eliminate duplicates Z: 54 39.733 2.097 0.625 0.730 0.887 0.396 CB 1.469 114 residues pruned to eliminate duplicates Z: 30 31.988 2.014 0.753 0.729 0.966 0.793 CB 1.418 Z: 6 3.660 1.618 0.726 0.292 0.800 0.800 CA 0.925 6 residues pruned to eliminate duplicates Z: 27 33.078 2.081 0.768 0.747 0.923 0.731 CB 1.532 28 residues pruned to eliminate duplicates Z: 9 14.257 1.800 0.816 0.782 1.000 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 28 28.500 2.023 0.583 0.741 0.963 0.741 CB 1.434 28 residues pruned to eliminate duplicates Z: 21 27.680 2.039 0.760 0.755 0.950 0.750 CB 1.446 21 residues pruned to eliminate duplicates Z: 27 29.691 2.081 0.596 0.761 0.962 0.577 CB 1.446 27 residues pruned to eliminate duplicates Z: 56 45.553 2.073 0.733 0.729 0.964 0.655 CB 1.443 27 residues pruned to eliminate duplicates Z: 8 12.172 1.765 0.674 0.867 1.000 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 31 31.273 2.007 0.705 0.668 1.000 0.600 CB 1.429 31 residues pruned to eliminate duplicates Z: 95 52.590 2.070 0.667 0.718 0.926 0.479 CB 1.394 153 residues pruned to eliminate duplicates Z: 15 26.225 2.209 0.446 0.858 1.000 0.643 CA 1.617 Z: 14 29.396 2.262 0.559 0.922 1.000 0.923 CA 1.626 14 residues pruned to eliminate duplicates Z: 15 26.135 2.211 0.489 0.906 0.929 0.786 CA 1.626 15 residues pruned to eliminate duplicates Z: 30 24.379 1.925 0.481 0.608 0.966 0.690 CB 1.484 15 residues pruned to eliminate duplicates Z: 16 27.256 2.115 0.618 0.873 0.933 0.800 CB 1.605 16 residues pruned to eliminate duplicates Z: 28 30.421 2.070 0.623 0.760 0.963 0.741 CB 1.436 30 residues pruned to eliminate duplicates Z: 14 25.423 2.039 0.646 0.853 1.000 0.769 CA 1.553 14 residues pruned to eliminate duplicates Z: 15 22.589 1.949 0.651 0.821 1.000 0.714 CB 1.419 15 residues pruned to eliminate duplicates Z: 17 26.774 2.101 0.655 0.802 0.938 0.688 CA 1.577 17 residues pruned to eliminate duplicates Z: 14 29.302 2.128 0.672 0.853 1.000 0.923 CA 1.688 14 residues pruned to eliminate duplicates Z: 25 26.943 1.989 0.512 0.727 0.958 0.708 CB 1.555 25 residues pruned to eliminate duplicates Z: 16 21.984 2.081 0.411 0.791 0.933 0.667 CA 1.605 16 residues pruned to eliminate duplicates Z: 46 37.503 2.068 0.566 0.698 0.956 0.600 CB 1.508 17 residues pruned to eliminate duplicates Z: 15 29.891 2.220 0.671 0.895 0.929 0.857 CA 1.662 15 residues pruned to eliminate duplicates Z: 17 22.454 2.096 0.460 0.786 0.875 0.750 CB 1.631 17 residues pruned to eliminate duplicates Z: 24 26.529 2.044 0.636 0.680 0.957 0.696 CB 1.465 24 residues pruned to eliminate duplicates Z: 30 26.297 2.073 0.359 0.696 0.966 0.517 CB 1.501 30 residues pruned to eliminate duplicates Z: 9 9.385 1.954 0.423 0.364 0.875 0.250 CA 1.578 9 residues pruned to eliminate duplicates Z: 57 41.083 2.046 0.632 0.726 0.911 0.554 CB 1.473 58 residues pruned to eliminate duplicates Z: 12 14.579 1.930 0.384 0.688 0.909 0.545 CB 1.524 12 residues pruned to eliminate duplicates Z: 45 32.445 2.050 0.723 0.644 0.886 0.636 CB 1.367 43 residues pruned to eliminate duplicates Z: 11 13.122 1.915 0.541 0.779 0.800 0.300 CB 1.375 11 residues pruned to eliminate duplicates Z: 44 45.446 2.149 0.712 0.779 0.953 0.628 CB 1.545 44 residues pruned to eliminate duplicates Z: 30 27.663 2.114 0.527 0.710 0.862 0.621 CB 1.526 30 residues pruned to eliminate duplicates Z: 29 32.366 2.109 0.715 0.757 0.893 0.571 CB 1.507 29 residues pruned to eliminate duplicates Z: 30 28.822 2.084 0.554 0.719 0.931 0.552 CB 1.457 30 residues pruned to eliminate duplicates Z: 11 15.936 1.972 0.751 0.783 0.800 0.500 CB 1.423 11 residues pruned to eliminate duplicates Z: 54 40.029 2.105 0.613 0.720 0.887 0.642 CB 1.497 54 residues pruned to eliminate duplicates Z: 54 40.504 2.079 0.681 0.701 0.887 0.528 CB 1.494 53 residues pruned to eliminate duplicates Z: 16 21.558 1.983 0.366 0.878 0.933 0.733 CA 1.597 16 residues pruned to eliminate duplicates Z: 45 39.748 2.073 0.693 0.731 0.932 0.614 CB 1.488 45 residues pruned to eliminate duplicates Z: 83 55.759 2.078 0.727 0.737 0.951 0.427 CB 1.458 142 residues pruned to eliminate duplicates Z: 28 31.708 2.107 0.563 0.776 0.926 0.481 CB 1.569 Z: 15 27.455 2.092 0.617 0.902 0.929 0.571 CB 1.665 15 residues pruned to eliminate duplicates Z: 46 39.255 2.090 0.647 0.736 0.911 0.578 CB 1.511 29 residues pruned to eliminate duplicates Z: 15 31.477 2.098 0.734 0.932 1.000 0.643 CB 1.615 15 residues pruned to eliminate duplicates Z: 29 31.998 2.116 0.622 0.743 0.929 0.536 CB 1.526 29 residues pruned to eliminate duplicates Z: 30 30.518 2.069 0.653 0.722 0.966 0.621 CB 1.404 30 residues pruned to eliminate duplicates Z: 29 30.684 2.071 0.608 0.729 0.964 0.500 CB 1.470 29 residues pruned to eliminate duplicates Z: 45 42.382 2.116 0.620 0.752 0.977 0.614 CB 1.524 45 residues pruned to eliminate duplicates Z: 14 31.328 2.071 0.826 0.936 1.000 0.462 CB 1.599 14 residues pruned to eliminate duplicates Z: 16 30.777 1.990 0.839 0.878 1.000 0.400 CB 1.576 16 residues pruned to eliminate duplicates Z: 28 21.142 1.870 0.481 0.830 0.889 0.741 CB 1.243 27 residues pruned to eliminate duplicates Z: 26 20.862 1.887 0.378 0.834 0.960 0.600 CB 1.253 25 residues pruned to eliminate duplicates Z: 10 13.768 1.883 0.400 0.837 0.889 0.333 CB 1.464 10 residues pruned to eliminate duplicates Z: 27 21.283 1.925 0.365 0.753 0.962 0.654 CB 1.319 27 residues pruned to eliminate duplicates Z: 42 19.730 1.809 0.496 0.718 0.854 0.659 CB 1.095 44 residues pruned to eliminate duplicates Z: 10 7.328 1.854 0.318 0.801 0.556 0.444 CB 1.384 10 residues pruned to eliminate duplicates Z: 28 14.640 1.859 0.220 0.731 0.815 0.593 CB 1.240 28 residues pruned to eliminate duplicates Z: 21 21.560 1.995 0.638 0.783 0.900 0.550 CB 1.277 21 residues pruned to eliminate duplicates Z: 22 16.887 1.976 0.326 0.778 0.857 0.571 CB 1.284 22 residues pruned to eliminate duplicates Z: 21 19.474 1.979 0.569 0.778 0.850 0.650 CB 1.291 21 residues pruned to eliminate duplicates Z: 27 18.688 1.905 0.365 0.807 0.846 0.692 CB 1.275 27 residues pruned to eliminate duplicates Z: 28 17.817 1.887 0.238 0.731 0.889 0.704 CB 1.341 28 residues pruned to eliminate duplicates Z: 26 23.546 1.980 0.392 0.809 0.920 0.760 CB 1.419 27 residues pruned to eliminate duplicates Z: 17 17.783 1.921 0.431 0.883 0.938 0.812 CB 1.247 17 residues pruned to eliminate duplicates Z: 29 20.229 1.824 0.504 0.741 0.857 0.607 CB 1.310 29 residues pruned to eliminate duplicates Z: 27 21.349 1.935 0.337 0.760 0.923 0.731 CB 1.391 27 residues pruned to eliminate duplicates Z: 29 22.256 1.853 0.477 0.793 0.929 0.464 CB 1.280 29 residues pruned to eliminate duplicates Z: 27 21.629 1.922 0.540 0.790 0.885 0.769 CB 1.256 27 residues pruned to eliminate duplicates Z: 29 22.961 1.847 0.539 0.766 0.893 0.786 CB 1.350 29 residues pruned to eliminate duplicates Z: 28 23.104 1.883 0.618 0.777 0.852 0.630 CB 1.341 28 residues pruned to eliminate duplicates Z: 19 18.015 1.846 0.590 0.759 0.889 0.833 CB 1.293 19 residues pruned to eliminate duplicates Z: 27 23.502 1.936 0.450 0.780 0.923 0.654 CB 1.390 27 residues pruned to eliminate duplicates Z: 27 22.885 1.925 0.489 0.774 0.885 0.769 CB 1.389 27 residues pruned to eliminate duplicates Z: 17 20.522 1.935 0.532 0.898 0.938 0.875 CB 1.321 17 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 11 B: 45 C: 133 CC for partial structure against native data = 28.31 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.419, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1149 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 54.850 2.363 0.896 0.929 1.000 0.792 CB 1.749 B: 25 53.044 2.341 0.935 0.933 1.000 0.792 CB 1.668 25 residues pruned to eliminate duplicates C: 24 52.825 2.293 0.919 0.944 1.000 0.826 CB 1.733 24 residues pruned to eliminate duplicates D: 25 41.745 2.279 0.737 0.900 0.958 0.792 CB 1.604 24 residues pruned to eliminate duplicates E: 11 20.855 2.083 0.320 0.848 1.000 0.800 CB 1.780 F: 24 55.221 2.423 0.829 0.938 1.000 0.696 CB 1.806 25 residues pruned to eliminate duplicates G: 16 20.619 2.002 0.300 0.909 1.000 0.933 CB 1.452 H: 24 49.998 2.398 0.953 0.918 0.913 0.304 CB 1.719 24 residues pruned to eliminate duplicates I: 14 25.543 2.167 0.590 0.899 0.846 0.615 CB 1.737 J: 24 50.635 2.393 0.701 0.930 1.000 0.696 CB 1.814 25 residues pruned to eliminate duplicates K: 25 51.707 2.360 0.838 0.917 1.000 0.792 CB 1.718 25 residues pruned to eliminate duplicates L: 17 18.486 1.973 0.302 0.895 0.875 0.562 CB 1.473 15 residues pruned to eliminate duplicates M: 48 43.710 2.137 0.585 0.693 0.957 0.532 CB 1.648 27 residues pruned to eliminate duplicates N: 15 26.274 2.272 0.324 0.890 1.000 0.571 CA 1.679 15 residues pruned to eliminate duplicates O: 25 58.725 2.362 1.064 0.930 1.000 0.750 CB 1.719 25 residues pruned to eliminate duplicates P: 25 51.930 2.367 0.866 0.922 1.000 0.750 CB 1.687 25 residues pruned to eliminate duplicates Q: 14 18.978 2.009 0.296 0.829 0.923 0.846 CA 1.648 14 residues pruned to eliminate duplicates R: 15 26.901 2.110 0.665 0.850 0.929 0.857 CA 1.633 15 residues pruned to eliminate duplicates S: 15 22.654 2.047 0.348 0.892 1.000 0.643 CA 1.576 T: 24 52.190 2.401 0.862 0.941 0.957 0.652 CB 1.766 24 residues pruned to eliminate duplicates U: 16 24.956 2.083 0.545 0.897 0.933 0.667 CA 1.536 14 residues pruned to eliminate duplicates V: 15 29.474 2.241 0.635 0.887 0.929 0.714 CA 1.670 15 residues pruned to eliminate duplicates W: 14 15.307 2.103 0.164 0.845 1.000 0.769 CB 1.289 X: 16 21.574 2.030 0.454 0.871 0.867 0.667 CB 1.588 16 residues pruned to eliminate duplicates Y: 25 20.943 2.116 0.417 0.622 0.875 0.667 CA 1.453 25 residues pruned to eliminate duplicates Z: 15 23.481 2.072 0.646 0.922 1.000 0.786 CB 1.295 14 residues pruned to eliminate duplicates Z: 15 21.289 2.018 0.566 0.928 1.000 0.786 CB 1.261 15 residues pruned to eliminate duplicates Z: 24 51.705 2.360 0.800 0.953 1.000 0.609 CB 1.746 24 residues pruned to eliminate duplicates Z: 15 24.780 2.211 0.654 0.838 0.857 0.500 CB 1.579 15 residues pruned to eliminate duplicates Z: 24 44.523 2.329 0.723 0.926 0.957 0.826 CB 1.697 24 residues pruned to eliminate duplicates Z: 14 29.266 2.216 1.000 0.933 0.923 0.462 CB 1.385 15 residues pruned to eliminate duplicates Z: 17 13.871 1.934 0.127 0.832 0.875 0.812 CB 1.365 17 residues pruned to eliminate duplicates Z: 27 40.625 2.227 0.685 0.886 0.962 0.654 CB 1.594 27 residues pruned to eliminate duplicates Z: 8 14.031 2.132 0.480 0.810 0.857 0.571 CB 1.497 8 residues pruned to eliminate duplicates Z: 19 46.638 2.366 0.922 0.916 0.944 0.722 CB 1.807 19 residues pruned to eliminate duplicates Z: 24 23.875 2.060 0.239 0.644 1.000 0.522 CA 1.705 24 residues pruned to eliminate duplicates Z: 25 43.854 2.349 0.951 0.926 0.833 0.333 CB 1.643 25 residues pruned to eliminate duplicates Z: 15 26.593 2.175 0.498 0.891 1.000 0.857 CA 1.569 15 residues pruned to eliminate duplicates Z: 10 8.221 1.843 0.311 0.645 0.889 0.556 CB 1.114 Z: 16 20.406 2.015 0.378 0.876 0.933 0.800 CA 1.477 16 residues pruned to eliminate duplicates Z: 15 22.535 2.107 0.283 0.918 1.000 0.857 CA 1.572 16 residues pruned to eliminate duplicates Z: 17 20.301 1.984 0.420 0.884 0.938 0.938 CB 1.388 16 residues pruned to eliminate duplicates Z: 17 20.394 1.993 0.286 0.899 1.000 0.812 CB 1.422 17 residues pruned to eliminate duplicates Z: 24 48.881 2.358 0.615 0.939 1.000 0.783 CB 1.861 24 residues pruned to eliminate duplicates Z: 16 22.067 2.048 0.354 0.863 0.933 0.533 CA 1.614 19 residues pruned to eliminate duplicates Z: 26 48.714 2.269 1.161 0.934 0.920 0.320 CB 1.506 24 residues pruned to eliminate duplicates Z: 14 26.465 2.216 0.892 0.916 0.846 0.385 CB 1.461 14 residues pruned to eliminate duplicates Z: 15 24.300 2.195 0.340 0.897 1.000 0.857 CA 1.580 15 residues pruned to eliminate duplicates Z: 15 22.813 2.082 0.209 0.926 1.000 0.857 CA 1.698 15 residues pruned to eliminate duplicates Z: 14 14.271 1.836 0.548 0.911 1.000 0.769 CB 0.987 Z: 25 55.275 2.314 1.091 0.938 1.000 0.458 CB 1.622 25 residues pruned to eliminate duplicates Z: 24 48.839 2.352 0.882 0.925 0.957 0.870 CB 1.687 24 residues pruned to eliminate duplicates Z: 15 25.514 2.128 0.407 0.913 1.000 0.786 CA 1.611 15 residues pruned to eliminate duplicates Z: 16 28.413 2.092 0.627 0.907 1.000 0.867 CA 1.531 16 residues pruned to eliminate duplicates Z: 9 15.477 1.902 0.521 0.833 1.000 0.500 CB 1.419 Z: 9 18.105 2.240 0.176 0.815 1.000 0.625 CB 1.848 9 residues pruned to eliminate duplicates Z: 10 16.493 1.838 0.482 0.836 1.000 0.444 CB 1.511 10 residues pruned to eliminate duplicates Z: 14 22.433 2.111 0.470 0.917 1.000 0.846 CB 1.415 14 residues pruned to eliminate duplicates Z: 16 25.851 2.056 0.585 0.924 1.000 0.800 CA 1.438 16 residues pruned to eliminate duplicates Z: 14 13.575 1.829 0.460 0.903 1.000 0.769 CB 1.005 14 residues pruned to eliminate duplicates Z: 11 22.560 1.953 0.836 0.861 1.000 0.700 O 1.462 11 residues pruned to eliminate duplicates Z: 16 19.915 2.039 0.206 0.916 1.000 0.933 CA 1.477 16 residues pruned to eliminate duplicates Z: 15 18.623 1.896 0.433 0.882 1.000 0.857 CB 1.326 Z: 16 23.291 2.027 0.485 0.922 0.933 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 15 29.085 2.115 0.650 0.932 1.000 0.929 CA 1.555 16 residues pruned to eliminate duplicates Z: 15 27.524 2.148 0.691 0.902 0.857 0.571 CB 1.686 15 residues pruned to eliminate duplicates Z: 15 26.790 2.111 0.662 0.847 0.929 0.786 CA 1.631 15 residues pruned to eliminate duplicates Z: 11 20.513 1.984 0.593 0.799 1.000 0.500 O 1.581 11 residues pruned to eliminate duplicates Z: 14 35.722 2.279 0.841 0.914 1.000 0.462 CB 1.670 14 residues pruned to eliminate duplicates Z: 16 31.859 2.089 0.771 0.885 1.000 0.933 CA 1.605 16 residues pruned to eliminate duplicates Z: 28 42.824 2.323 0.828 0.728 0.926 0.556 CB 1.707 30 residues pruned to eliminate duplicates Z: 24 43.401 2.345 0.525 0.947 1.000 0.957 CB 1.749 24 residues pruned to eliminate duplicates Z: 15 21.807 1.945 0.651 0.914 1.000 0.857 CB 1.284 15 residues pruned to eliminate duplicates Z: 13 14.144 1.868 0.473 0.706 0.833 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 24 19.916 1.732 0.532 0.886 0.913 0.739 CB 1.237 Z: 9 10.552 1.843 0.406 0.599 1.000 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 15 23.773 2.240 0.272 0.865 1.000 0.857 CA 1.634 15 residues pruned to eliminate duplicates Z: 16 21.041 2.050 0.529 0.891 0.800 0.533 CB 1.558 16 residues pruned to eliminate duplicates Z: 16 26.188 2.050 0.641 0.899 1.000 0.867 CA 1.437 16 residues pruned to eliminate duplicates Z: 15 22.102 2.095 0.331 0.873 1.000 0.857 CA 1.543 15 residues pruned to eliminate duplicates Z: 19 26.221 1.860 0.863 0.936 1.000 0.611 CB 1.242 23 residues pruned to eliminate duplicates Z: 15 16.245 1.866 0.349 0.903 1.000 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 15 22.749 2.199 0.477 0.889 0.929 0.786 CB 1.450 14 residues pruned to eliminate duplicates Z: 17 23.354 1.978 0.675 0.910 0.938 0.812 CB 1.333 17 residues pruned to eliminate duplicates Z: 34 25.901 1.862 0.865 0.796 0.879 0.424 CB 1.140 22 residues pruned to eliminate duplicates Z: 10 13.922 1.777 0.480 0.839 0.889 0.556 O 1.483 10 residues pruned to eliminate duplicates Z: 15 25.766 2.222 0.468 0.928 0.929 0.929 CA 1.592 15 residues pruned to eliminate duplicates Z: 16 21.798 2.008 0.397 0.903 1.000 0.933 CA 1.430 16 residues pruned to eliminate duplicates Z: 12 14.289 1.918 0.410 0.841 1.000 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 10 11.021 1.838 0.401 0.838 0.778 0.444 CB 1.371 8 residues pruned to eliminate duplicates Z: 22 31.208 1.895 1.007 0.958 1.000 0.714 CB 1.229 22 residues pruned to eliminate duplicates Z: 24 21.991 1.832 0.465 0.930 0.957 0.783 CB 1.250 24 residues pruned to eliminate duplicates Z: 22 26.151 1.865 0.886 0.909 1.000 0.381 CB 1.151 22 residues pruned to eliminate duplicates Z: 9 6.578 2.000 -0.030 0.395 1.000 0.625 CB 1.340 9 residues pruned to eliminate duplicates Z: 16 13.233 1.954 0.218 0.805 0.867 0.467 CB 1.268 16 residues pruned to eliminate duplicates Z: 7 11.097 1.974 0.559 0.772 0.833 0.833 CB 1.388 7 residues pruned to eliminate duplicates Z: 9 13.822 1.887 0.355 0.793 0.875 0.625 CA 1.690 9 residues pruned to eliminate duplicates Z: 15 29.597 2.183 0.750 0.940 1.000 0.714 CB 1.438 15 residues pruned to eliminate duplicates Z: 24 30.967 1.899 0.880 0.940 0.957 0.609 CB 1.312 30 residues pruned to eliminate duplicates Z: 15 19.611 1.895 0.961 0.896 0.929 0.571 CB 1.088 15 residues pruned to eliminate duplicates Z: 25 30.444 1.886 0.821 0.926 1.000 0.708 CB 1.269 24 residues pruned to eliminate duplicates Z: 17 22.658 1.876 1.177 0.924 0.938 0.562 CB 1.039 17 residues pruned to eliminate duplicates Z: 10 9.740 1.683 0.188 0.864 1.000 1.000 CA 1.191 Z: 14 11.864 1.862 0.438 0.925 0.923 0.538 CB 0.934 14 residues pruned to eliminate duplicates Z: 16 22.598 2.052 0.403 0.923 0.933 0.867 CB 1.526 16 residues pruned to eliminate duplicates Z: 17 20.035 1.984 0.491 0.914 0.938 0.812 CB 1.277 17 residues pruned to eliminate duplicates Z: 23 30.090 1.884 0.709 0.955 1.000 0.545 CB 1.370 23 residues pruned to eliminate duplicates Z: 16 22.590 2.013 0.542 0.888 1.000 0.933 CB 1.354 17 residues pruned to eliminate duplicates Z: 16 20.361 2.059 0.414 0.913 0.800 0.400 CB 1.597 16 residues pruned to eliminate duplicates Z: 16 23.556 2.089 0.430 0.864 1.000 0.733 CA 1.493 16 residues pruned to eliminate duplicates Z: 14 14.619 1.864 0.214 0.918 1.000 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 12 7.793 1.832 -0.025 0.911 1.000 0.727 CB 0.932 12 residues pruned to eliminate duplicates Z: 17 19.626 1.981 0.458 0.860 0.875 0.688 CB 1.428 17 residues pruned to eliminate duplicates Z: 25 30.390 2.232 0.256 0.888 1.000 0.958 CB 1.595 25 residues pruned to eliminate duplicates Z: 33 24.386 1.854 0.784 0.798 0.812 0.344 CB 1.236 33 residues pruned to eliminate duplicates Z: 16 14.267 1.771 0.731 0.855 0.867 0.533 CB 1.023 16 residues pruned to eliminate duplicates Z: 11 11.260 1.746 0.241 0.910 1.000 0.800 CB 1.166 11 residues pruned to eliminate duplicates Z: 24 28.460 1.876 0.701 0.931 1.000 0.957 CB 1.300 24 residues pruned to eliminate duplicates Z: 16 20.740 1.986 0.381 0.883 1.000 0.933 CB 1.411 16 residues pruned to eliminate duplicates Z: 16 16.829 1.974 0.102 0.879 1.000 0.867 CB 1.448 16 residues pruned to eliminate duplicates Z: 12 12.495 1.888 0.362 0.881 0.818 0.455 CB 1.297 12 residues pruned to eliminate duplicates Z: 15 24.875 2.132 0.670 0.926 1.000 1.000 CB 1.310 15 residues pruned to eliminate duplicates Z: 14 28.755 2.237 1.095 0.927 0.846 0.462 CB 1.410 14 residues pruned to eliminate duplicates Z: 16 26.443 2.065 0.538 0.920 1.000 0.867 CA 1.514 15 residues pruned to eliminate duplicates Z: 15 25.061 2.160 0.563 0.922 1.000 0.929 CB 1.395 15 residues pruned to eliminate duplicates Z: 7 4.275 1.797 -0.070 0.566 0.833 0.500 CB 1.176 Z: 25 31.436 1.911 0.968 0.936 0.958 0.625 CB 1.240 25 residues pruned to eliminate duplicates Z: 11 13.249 1.757 0.372 0.856 1.000 0.800 CB 1.282 10 residues pruned to eliminate duplicates Z: 13 10.451 1.830 0.142 0.906 1.000 0.750 CB 1.027 13 residues pruned to eliminate duplicates Z: 25 23.902 1.858 0.872 0.939 0.875 0.250 CB 1.114 25 residues pruned to eliminate duplicates Z: 15 31.407 2.168 0.918 0.929 0.929 0.571 CB 1.521 15 residues pruned to eliminate duplicates Z: 7 4.168 1.613 0.228 0.354 1.000 0.500 N 1.006 Z: 17 21.292 1.966 0.445 0.897 0.938 0.812 CB 1.430 17 residues pruned to eliminate duplicates Z: 9 17.377 1.983 0.383 0.852 1.000 0.500 CB 1.657 9 residues pruned to eliminate duplicates Z: 15 21.158 2.079 0.357 0.887 0.929 0.714 CB 1.556 15 residues pruned to eliminate duplicates Z: 15 19.352 2.023 0.404 0.867 0.857 0.714 CB 1.554 15 residues pruned to eliminate duplicates Z: 9 12.057 1.981 0.399 0.815 0.750 0.500 CB 1.559 9 residues pruned to eliminate duplicates Z: 16 18.807 1.944 0.104 0.912 1.000 0.800 CB 1.603 15 residues pruned to eliminate duplicates Z: 15 21.628 2.094 0.320 0.862 0.929 0.857 CB 1.654 15 residues pruned to eliminate duplicates Z: 32 28.756 1.896 0.847 0.826 0.935 0.452 CB 1.189 33 residues pruned to eliminate duplicates Z: 16 19.579 1.974 0.264 0.905 1.000 0.933 CB 1.442 16 residues pruned to eliminate duplicates Z: 11 12.614 1.931 0.427 0.893 1.000 0.700 CB 1.039 11 residues pruned to eliminate duplicates Z: 15 32.756 2.232 0.884 0.922 1.000 0.643 CB 1.464 15 residues pruned to eliminate duplicates Z: 24 25.632 1.869 0.909 0.919 0.957 0.130 CB 1.103 24 residues pruned to eliminate duplicates Z: 24 31.112 1.866 0.819 0.953 1.000 0.826 CB 1.316 24 residues pruned to eliminate duplicates Z: 16 20.032 1.954 0.397 0.901 1.000 0.667 CB 1.351 16 residues pruned to eliminate duplicates Z: 29 26.327 1.969 0.908 0.638 0.929 0.321 CB 1.253 29 residues pruned to eliminate duplicates Z: 16 30.012 2.115 1.026 0.926 0.933 0.467 CB 1.359 16 residues pruned to eliminate duplicates Z: 24 20.113 1.829 0.560 0.758 0.913 0.478 CB 1.280 24 residues pruned to eliminate duplicates Z: 16 21.858 2.043 0.422 0.858 0.933 0.667 CB 1.533 16 residues pruned to eliminate duplicates Z: 10 3.623 1.696 0.326 0.202 0.667 0.333 CA 1.147 Z: 16 22.736 2.030 0.264 0.933 1.000 0.933 CA 1.597 16 residues pruned to eliminate duplicates Z: 16 27.264 2.044 0.605 0.915 1.000 0.600 CB 1.517 16 residues pruned to eliminate duplicates Z: 14 23.819 2.122 0.765 0.904 0.923 0.769 CB 1.360 14 residues pruned to eliminate duplicates Z: 24 29.669 1.873 1.103 0.948 0.957 0.652 CB 1.134 24 residues pruned to eliminate duplicates Z: 22 23.300 2.035 0.687 0.683 0.857 0.333 CB 1.461 22 residues pruned to eliminate duplicates Z: 15 26.532 2.135 0.393 0.903 1.000 0.714 CB 1.700 15 residues pruned to eliminate duplicates Z: 24 26.183 1.864 0.533 0.929 1.000 0.870 CA 1.338 24 residues pruned to eliminate duplicates Z: 15 17.784 1.842 0.612 0.918 0.929 0.571 CB 1.216 15 residues pruned to eliminate duplicates Z: 16 22.624 1.936 0.598 0.857 0.933 0.867 CB 1.491 16 residues pruned to eliminate duplicates Z: 12 14.526 1.959 0.511 0.898 1.000 0.455 CB 1.058 12 residues pruned to eliminate duplicates Z: 24 40.501 2.337 0.441 0.928 1.000 0.957 CB 1.756 24 residues pruned to eliminate duplicates Z: 15 21.027 2.093 0.400 0.871 1.000 0.786 CA 1.398 15 residues pruned to eliminate duplicates Z: 16 16.310 1.996 0.098 0.896 0.933 0.867 CB 1.474 15 residues pruned to eliminate duplicates Z: 17 25.927 1.971 0.441 0.910 1.000 0.812 CB 1.619 17 residues pruned to eliminate duplicates Z: 12 8.115 1.815 -0.081 0.920 1.000 1.000 CB 1.033 12 residues pruned to eliminate duplicates Z: 26 29.784 2.122 0.896 0.762 0.800 0.440 CB 1.466 26 residues pruned to eliminate duplicates Z: 16 23.519 2.029 0.660 0.874 0.867 0.733 CB 1.514 16 residues pruned to eliminate duplicates Z: 22 26.497 1.842 0.669 0.952 1.000 0.667 CB 1.295 22 residues pruned to eliminate duplicates Z: 11 13.146 1.731 0.480 0.846 1.000 0.600 CA 1.206 11 residues pruned to eliminate duplicates Z: 15 14.761 1.912 0.329 0.872 0.857 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 16 21.125 2.056 0.246 0.868 1.000 0.933 CA 1.556 16 residues pruned to eliminate duplicates Z: 7 3.994 1.915 0.521 0.083 0.667 0.333 CA 1.440 7 residues pruned to eliminate duplicates Z: 14 12.017 1.800 0.544 0.918 0.923 0.538 CB 0.916 14 residues pruned to eliminate duplicates Z: 15 22.114 2.020 0.537 0.897 0.929 0.714 CB 1.467 15 residues pruned to eliminate duplicates Z: 12 10.921 1.844 0.299 0.874 1.000 0.909 CB 1.001 12 residues pruned to eliminate duplicates Z: 17 20.345 1.980 0.456 0.882 0.938 0.812 CB 1.362 17 residues pruned to eliminate duplicates Z: 25 23.460 1.863 0.632 0.895 0.958 0.875 CB 1.178 25 residues pruned to eliminate duplicates Z: 24 28.332 1.885 0.912 0.934 0.913 0.652 CB 1.252 24 residues pruned to eliminate duplicates Z: 10 11.349 1.744 0.579 0.895 0.889 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 24 41.570 2.316 0.614 0.908 0.957 0.826 CB 1.723 24 residues pruned to eliminate duplicates Z: 26 43.317 2.192 0.856 0.867 1.000 0.840 CB 1.558 26 residues pruned to eliminate duplicates Z: 30 27.535 2.115 0.448 0.727 0.828 0.448 CB 1.644 30 residues pruned to eliminate duplicates Z: 15 17.958 1.867 0.503 0.846 0.929 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 45 37.456 2.115 0.450 0.728 0.932 0.614 CB 1.609 45 residues pruned to eliminate duplicates Z: 8 4.208 1.434 0.153 0.509 1.000 0.429 CB 0.953 Z: 23 26.645 1.879 0.753 0.940 0.955 0.773 CB 1.255 23 residues pruned to eliminate duplicates Z: 24 28.345 2.195 0.828 0.746 0.783 0.391 CB 1.510 24 residues pruned to eliminate duplicates Z: 33 32.553 2.033 0.612 0.769 0.906 0.625 CB 1.526 33 residues pruned to eliminate duplicates Z: 23 28.419 1.872 0.979 0.914 0.909 0.591 CB 1.273 23 residues pruned to eliminate duplicates Z: 6 7.244 1.778 0.151 0.666 1.000 0.600 CB 1.358 6 residues pruned to eliminate duplicates Z: 25 30.926 1.914 0.847 0.925 1.000 0.833 CB 1.254 25 residues pruned to eliminate duplicates Z: 12 20.410 1.970 0.306 0.916 1.000 1.000 N 1.690 12 residues pruned to eliminate duplicates Z: 14 17.469 1.859 0.620 0.937 0.846 0.308 CB 1.323 14 residues pruned to eliminate duplicates Z: 30 47.673 2.348 0.950 0.872 0.931 0.276 CB 1.513 30 residues pruned to eliminate duplicates Z: 51 46.199 2.239 0.504 0.776 0.920 0.680 CB 1.653 48 residues pruned to eliminate duplicates Z: 8 6.327 1.568 0.486 0.468 0.857 0.714 CA 1.237 8 residues pruned to eliminate duplicates Z: 34 38.102 2.213 0.768 0.726 0.879 0.485 CB 1.573 34 residues pruned to eliminate duplicates Z: 37 36.858 2.164 0.513 0.683 0.944 0.611 CB 1.679 37 residues pruned to eliminate duplicates Z: 17 17.241 1.948 0.433 0.846 0.938 0.625 CB 1.224 17 residues pruned to eliminate duplicates Z: 15 23.836 2.026 0.560 0.868 1.000 0.643 CB 1.473 15 residues pruned to eliminate duplicates Z: 11 22.779 2.033 0.751 0.818 0.900 0.600 O 1.706 11 residues pruned to eliminate duplicates Z: 11 11.681 1.645 0.610 0.794 0.900 0.700 CB 1.197 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 13.208 1.831 0.430 0.863 1.000 0.889 CB 1.233 10 residues pruned to eliminate duplicates Z: 10 12.582 1.820 0.444 0.762 1.000 0.667 CB 1.264 11 residues pruned to eliminate duplicates Z: 11 11.664 1.760 0.549 0.830 0.900 0.700 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 11.617 1.731 0.452 0.896 0.900 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 10 12.887 1.787 0.583 0.888 1.000 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 11 14.615 1.755 0.672 0.868 1.000 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 12.725 1.809 0.674 0.887 0.875 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 12.764 1.851 0.497 0.873 0.889 0.667 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 14.938 1.852 0.607 0.874 1.000 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 44 41.312 2.172 0.511 0.712 0.953 0.605 CB 1.661 44 residues pruned to eliminate duplicates Z: 45 39.256 2.144 0.381 0.741 0.932 0.682 CB 1.728 45 residues pruned to eliminate duplicates Z: 26 17.061 1.991 0.326 0.568 0.840 0.680 CA 1.441 26 residues pruned to eliminate duplicates Z: 23 18.401 2.140 0.332 0.562 0.818 0.636 CA 1.585 23 residues pruned to eliminate duplicates Z: 22 16.874 2.110 0.249 0.580 0.810 0.762 CA 1.599 22 residues pruned to eliminate duplicates Z: 45 39.024 2.161 0.490 0.734 0.886 0.659 CB 1.670 45 residues pruned to eliminate duplicates Z: 44 45.460 2.193 0.526 0.728 0.953 0.628 CB 1.770 44 residues pruned to eliminate duplicates Z: 20 19.057 2.178 0.285 0.659 0.895 0.789 CA 1.506 20 residues pruned to eliminate duplicates Z: 47 41.228 2.122 0.501 0.693 0.957 0.652 CB 1.671 47 residues pruned to eliminate duplicates Z: 45 42.337 2.188 0.489 0.727 0.932 0.705 CB 1.714 45 residues pruned to eliminate duplicates Z: 24 18.197 2.097 0.293 0.548 0.826 0.739 CA 1.617 24 residues pruned to eliminate duplicates Z: 44 45.698 2.209 0.542 0.726 0.953 0.651 CB 1.750 44 residues pruned to eliminate duplicates Z: 13 20.999 2.310 0.410 0.774 0.833 0.667 CA 1.753 13 residues pruned to eliminate duplicates Z: 20 19.086 2.170 0.156 0.701 0.947 0.842 CA 1.534 20 residues pruned to eliminate duplicates Z: 46 39.666 2.147 0.537 0.720 0.867 0.667 CB 1.694 46 residues pruned to eliminate duplicates Z: 45 38.622 2.149 0.374 0.702 0.955 0.523 CB 1.719 45 residues pruned to eliminate duplicates Z: 44 43.879 2.210 0.534 0.747 0.907 0.628 CB 1.745 45 residues pruned to eliminate duplicates Z: 6 5.807 1.883 0.264 0.455 1.000 1.000 CB 1.142 6 residues pruned to eliminate duplicates Z: 44 37.668 2.153 0.428 0.716 0.907 0.605 CB 1.695 44 residues pruned to eliminate duplicates Z: 29 36.869 2.203 0.669 0.721 0.929 0.464 CB 1.672 29 residues pruned to eliminate duplicates Z: 45 41.349 2.171 0.504 0.723 0.909 0.705 CB 1.717 44 residues pruned to eliminate duplicates Z: 11 28.244 2.114 0.736 0.834 1.000 0.600 CB 1.823 11 residues pruned to eliminate duplicates Z: 111 70.332 2.191 0.611 0.729 0.964 0.609 CB 1.604 114 residues pruned to eliminate duplicates Z: 11 20.274 2.131 0.674 0.810 0.800 0.400 CA 1.714 11 residues pruned to eliminate duplicates Z: 29 34.852 2.192 0.597 0.693 0.929 0.500 CB 1.698 29 residues pruned to eliminate duplicates Z: 54 39.222 2.046 0.407 0.704 0.981 0.547 CB 1.584 54 residues pruned to eliminate duplicates Z: 46 42.376 2.111 0.733 0.712 0.911 0.489 CB 1.564 45 residues pruned to eliminate duplicates Z: 25 37.816 2.157 0.669 0.799 0.958 0.375 CB 1.722 25 residues pruned to eliminate duplicates Z: 45 43.296 2.174 0.441 0.741 0.977 0.568 CB 1.719 45 residues pruned to eliminate duplicates Z: 45 45.564 2.187 0.510 0.750 0.955 0.591 CB 1.744 45 residues pruned to eliminate duplicates Z: 45 47.646 2.175 0.584 0.757 1.000 0.659 CB 1.659 45 residues pruned to eliminate duplicates Z: 16 23.729 2.013 0.530 0.855 1.000 0.600 CB 1.469 16 residues pruned to eliminate duplicates Z: 44 47.108 2.185 0.690 0.729 0.930 0.419 CB 1.702 44 residues pruned to eliminate duplicates Z: 43 48.596 2.226 0.550 0.729 1.000 0.571 CB 1.767 43 residues pruned to eliminate duplicates Z: 113 61.000 2.135 0.571 0.710 0.902 0.598 CB 1.574 122 residues pruned to eliminate duplicates Z: 15 29.254 2.162 0.653 0.899 0.929 0.429 CB 1.684 15 residues pruned to eliminate duplicates Z: 30 32.893 2.172 0.673 0.685 0.862 0.414 CB 1.646 30 residues pruned to eliminate duplicates Z: 43 48.760 2.214 0.640 0.756 0.952 0.571 CB 1.732 44 residues pruned to eliminate duplicates Z: 16 26.470 2.069 0.649 0.870 0.933 0.333 CB 1.566 16 residues pruned to eliminate duplicates Z: 12 25.951 2.107 0.870 0.827 0.909 0.273 CB 1.647 12 residues pruned to eliminate duplicates Z: 44 43.144 2.157 0.495 0.752 0.953 0.581 CB 1.709 44 residues pruned to eliminate duplicates Z: 45 45.127 2.124 0.797 0.729 0.932 0.432 CB 1.556 45 residues pruned to eliminate duplicates Z: 27 20.653 1.931 0.313 0.787 0.885 0.654 CB 1.404 28 residues pruned to eliminate duplicates Z: 28 22.905 1.888 0.465 0.764 0.926 0.630 CB 1.362 28 residues pruned to eliminate duplicates Z: 27 20.199 1.989 0.207 0.767 0.923 0.577 CB 1.411 27 residues pruned to eliminate duplicates Z: 29 19.763 1.871 0.383 0.725 0.893 0.679 CB 1.320 28 residues pruned to eliminate duplicates Z: 11 16.463 1.795 0.599 0.809 0.900 0.400 CB 1.540 11 residues pruned to eliminate duplicates Z: 26 19.513 1.911 0.317 0.806 0.840 0.640 CB 1.414 26 residues pruned to eliminate duplicates Z: 27 19.235 1.981 0.216 0.756 0.846 0.577 CB 1.473 27 residues pruned to eliminate duplicates Z: 34 16.511 1.887 0.159 0.654 0.848 0.576 CB 1.343 33 residues pruned to eliminate duplicates Z: 23 22.325 1.949 0.413 0.800 0.909 0.682 CB 1.463 24 residues pruned to eliminate duplicates Z: 25 22.228 1.967 0.371 0.826 0.917 0.583 CB 1.385 25 residues pruned to eliminate duplicates Z: 17 12.050 1.946 0.388 0.687 0.750 0.312 CB 1.253 17 residues pruned to eliminate duplicates Z: 30 20.498 1.906 0.325 0.697 0.897 0.552 CB 1.404 30 residues pruned to eliminate duplicates Z: 33 20.719 1.877 0.470 0.687 0.844 0.500 CB 1.325 33 residues pruned to eliminate duplicates Z: 25 14.647 1.866 0.309 0.668 0.833 0.625 CB 1.258 25 residues pruned to eliminate duplicates Z: 28 21.148 1.942 0.274 0.761 0.889 0.593 CB 1.468 28 residues pruned to eliminate duplicates Z: 35 17.639 1.871 0.385 0.631 0.765 0.500 CB 1.350 35 residues pruned to eliminate duplicates Z: 35 22.568 1.865 0.378 0.675 0.912 0.471 CB 1.406 35 residues pruned to eliminate duplicates Z: 28 22.983 1.911 0.534 0.733 0.852 0.481 CB 1.437 28 residues pruned to eliminate duplicates Z: 28 22.276 1.938 0.435 0.745 0.889 0.556 CB 1.394 28 residues pruned to eliminate duplicates Z: 28 22.569 1.938 0.449 0.773 0.926 0.407 CB 1.312 28 residues pruned to eliminate duplicates Z: 27 24.677 2.017 0.385 0.808 0.885 0.615 CB 1.498 27 residues pruned to eliminate duplicates Z: 35 20.188 1.876 0.408 0.692 0.824 0.559 CB 1.336 35 residues pruned to eliminate duplicates Z: 28 25.845 1.951 0.600 0.784 0.889 0.519 CB 1.395 28 residues pruned to eliminate duplicates Z: 42 23.039 1.897 0.409 0.713 0.902 0.610 CB 1.229 42 residues pruned to eliminate duplicates Z: 28 17.982 1.949 0.365 0.734 0.778 0.667 CB 1.355 28 residues pruned to eliminate duplicates Z: 42 24.334 1.879 0.419 0.708 0.927 0.561 CB 1.273 42 residues pruned to eliminate duplicates Z: 35 20.470 1.891 0.503 0.654 0.794 0.500 CB 1.348 35 residues pruned to eliminate duplicates Z: 43 23.044 1.867 0.377 0.717 0.929 0.571 CB 1.224 43 residues pruned to eliminate duplicates Z: 27 12.163 1.736 0.389 0.509 0.808 0.615 CB 1.214 27 residues pruned to eliminate duplicates Z: 12 8.787 1.819 0.455 0.809 1.000 0.727 CB 0.765 12 residues pruned to eliminate duplicates Z: 14 11.442 1.775 0.486 0.774 0.923 0.692 CB 1.023 14 residues pruned to eliminate duplicates Z: 13 10.604 1.802 0.533 0.813 1.000 0.750 CB 0.844 13 residues pruned to eliminate duplicates Z: 16 10.308 1.785 0.534 0.787 0.933 0.533 CB 0.809 16 residues pruned to eliminate duplicates Z: 15 11.449 1.764 0.744 0.783 0.857 0.500 CB 0.904 15 residues pruned to eliminate duplicates Z: 12 14.697 1.973 0.495 0.912 1.000 0.455 CB 1.064 12 residues pruned to eliminate duplicates Z: 13 17.131 1.915 0.806 0.935 1.000 0.417 CB 0.997 13 residues pruned to eliminate duplicates Z: 12 14.545 1.929 0.892 0.848 0.909 0.273 CB 0.981 12 residues pruned to eliminate duplicates Z: 29 20.079 1.832 0.687 0.800 0.893 0.536 CB 1.058 29 residues pruned to eliminate duplicates Z: 26 21.706 1.931 0.575 0.782 0.880 0.480 CB 1.265 26 residues pruned to eliminate duplicates Z: 28 20.456 1.879 0.486 0.787 0.926 0.519 CB 1.183 28 residues pruned to eliminate duplicates Z: 25 21.195 1.932 0.561 0.757 0.917 0.458 CB 1.246 25 residues pruned to eliminate duplicates Z: 16 16.002 1.831 0.592 0.768 0.867 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 31 16.810 1.826 0.403 0.602 0.867 0.367 CB 1.254 31 residues pruned to eliminate duplicates Z: 32 17.926 1.755 0.450 0.613 0.903 0.484 CB 1.259 32 residues pruned to eliminate duplicates Z: 29 21.928 1.850 0.555 0.804 0.964 0.357 CB 1.145 29 residues pruned to eliminate duplicates Z: 24 15.440 1.814 0.579 0.666 0.870 0.391 CB 1.108 24 residues pruned to eliminate duplicates Z: 28 17.447 1.800 0.502 0.715 0.889 0.481 CB 1.150 28 residues pruned to eliminate duplicates Z: 16 12.024 1.821 0.446 0.889 0.733 0.333 CB 1.158 16 residues pruned to eliminate duplicates Z: 15 17.357 1.888 0.607 0.888 0.929 0.214 CB 1.186 15 residues pruned to eliminate duplicates Z: 19 15.356 1.778 0.649 0.691 0.833 0.278 CB 1.244 19 residues pruned to eliminate duplicates Z: 28 16.261 1.749 0.331 0.622 0.889 0.444 CB 1.348 28 residues pruned to eliminate duplicates Z: 27 17.771 1.828 0.348 0.678 0.885 0.423 CB 1.357 27 residues pruned to eliminate duplicates Z: 29 19.978 1.822 0.676 0.740 0.857 0.250 CB 1.164 29 residues pruned to eliminate duplicates Z: 28 19.548 1.780 0.632 0.644 0.852 0.370 CB 1.329 28 residues pruned to eliminate duplicates Z: 39 24.182 1.872 0.622 0.665 0.895 0.342 CB 1.239 39 residues pruned to eliminate duplicates Z: 23 13.696 1.658 0.700 0.585 0.818 0.273 CB 1.167 23 residues pruned to eliminate duplicates Z: 26 13.395 1.754 0.392 0.671 0.800 0.480 CB 1.171 26 residues pruned to eliminate duplicates Z: 42 21.007 1.829 0.497 0.672 0.902 0.293 CB 1.133 42 residues pruned to eliminate duplicates Z: 60 36.207 1.906 0.668 0.790 0.932 0.593 CB 1.233 61 residues pruned to eliminate duplicates Z: 17 21.469 2.088 0.778 0.838 0.938 0.438 CB 1.153 17 residues pruned to eliminate duplicates Z: 69 58.768 2.207 0.685 0.783 0.956 0.676 CB 1.563 69 residues pruned to eliminate duplicates Z: 40 29.580 2.078 0.569 0.673 0.821 0.487 CB 1.510 40 residues pruned to eliminate duplicates Z: 53 49.780 2.212 0.682 0.765 0.923 0.538 CB 1.589 53 residues pruned to eliminate duplicates Z: 54 37.107 2.084 0.555 0.673 0.906 0.566 CB 1.480 54 residues pruned to eliminate duplicates Z: 68 55.669 2.222 0.604 0.802 0.925 0.672 CB 1.583 68 residues pruned to eliminate duplicates Z: 61 43.360 2.179 0.579 0.723 0.917 0.483 CB 1.451 61 residues pruned to eliminate duplicates Z: 52 46.929 2.169 0.702 0.763 0.882 0.471 CB 1.598 52 residues pruned to eliminate duplicates Z: 68 58.854 2.228 0.662 0.796 0.940 0.597 CB 1.594 68 residues pruned to eliminate duplicates Z: 50 31.686 2.020 0.563 0.633 0.898 0.388 CB 1.409 50 residues pruned to eliminate duplicates Z: 59 61.309 2.282 0.723 0.811 0.931 0.534 CB 1.678 59 residues pruned to eliminate duplicates Z: 69 57.462 2.197 0.641 0.787 0.956 0.559 CB 1.572 69 residues pruned to eliminate duplicates Z: 73 52.942 2.146 0.588 0.781 0.944 0.625 CB 1.513 73 residues pruned to eliminate duplicates Z: 70 56.057 2.168 0.746 0.758 0.928 0.623 CB 1.529 70 residues pruned to eliminate duplicates Z: 38 35.451 2.072 0.711 0.764 0.919 0.568 CB 1.415 38 residues pruned to eliminate duplicates Z: 68 54.724 2.225 0.675 0.775 0.896 0.552 CB 1.572 68 residues pruned to eliminate duplicates Z: 69 52.792 2.193 0.656 0.772 0.897 0.544 CB 1.545 69 residues pruned to eliminate duplicates Z: 69 48.970 2.181 0.544 0.767 0.897 0.559 CB 1.552 69 residues pruned to eliminate duplicates Z: 65 60.321 2.258 0.742 0.781 0.938 0.531 CB 1.597 65 residues pruned to eliminate duplicates Z: 34 40.050 2.162 0.874 0.753 0.909 0.424 CB 1.511 34 residues pruned to eliminate duplicates Z: 53 47.398 2.213 0.634 0.792 0.885 0.500 CB 1.591 53 residues pruned to eliminate duplicates Z: 70 59.104 2.229 0.661 0.787 0.942 0.478 CB 1.586 70 residues pruned to eliminate duplicates Z: 68 58.958 2.196 0.745 0.784 0.940 0.597 CB 1.556 68 residues pruned to eliminate duplicates Z: 35 39.990 2.118 0.789 0.809 0.941 0.412 CB 1.469 35 residues pruned to eliminate duplicates Z: 29 35.053 2.198 0.706 0.784 0.893 0.429 CB 1.541 29 residues pruned to eliminate duplicates Z: 67 59.879 2.188 0.811 0.758 0.955 0.470 CB 1.549 67 residues pruned to eliminate duplicates Z: 71 53.714 2.156 0.665 0.750 0.957 0.514 CB 1.495 71 residues pruned to eliminate duplicates Z: 69 53.103 2.194 0.699 0.769 0.882 0.515 CB 1.543 69 residues pruned to eliminate duplicates Z: 68 54.749 2.212 0.632 0.793 0.925 0.567 CB 1.549 68 residues pruned to eliminate duplicates Z: 36 36.502 2.065 0.779 0.801 0.943 0.286 CB 1.369 36 residues pruned to eliminate duplicates Z: 50 30.266 2.046 0.613 0.665 0.816 0.367 CB 1.378 50 residues pruned to eliminate duplicates Z: 70 62.354 2.207 0.779 0.784 0.957 0.493 CB 1.558 70 residues pruned to eliminate duplicates Z: 71 50.036 2.201 0.634 0.781 0.843 0.586 CB 1.540 71 residues pruned to eliminate duplicates Z: 67 60.349 2.240 0.756 0.796 0.939 0.561 CB 1.552 67 residues pruned to eliminate duplicates Z: 68 58.850 2.216 0.836 0.779 0.896 0.537 CB 1.543 68 residues pruned to eliminate duplicates Z: 61 59.807 2.250 0.854 0.801 0.900 0.467 CB 1.581 61 residues pruned to eliminate duplicates Z: 71 56.840 2.190 0.723 0.760 0.929 0.500 CB 1.538 71 residues pruned to eliminate duplicates Z: 28 41.885 2.264 0.726 0.837 0.889 0.667 CB 1.734 28 residues pruned to eliminate duplicates Z: 95 52.468 2.102 0.664 0.729 0.883 0.457 CB 1.425 95 residues pruned to eliminate duplicates Z: 42 50.191 2.232 0.781 0.785 0.976 0.512 CB 1.573 42 residues pruned to eliminate duplicates Z: 70 52.553 2.155 0.740 0.749 0.899 0.594 CB 1.503 70 residues pruned to eliminate duplicates Z: 38 46.732 2.192 0.835 0.791 0.919 0.649 CB 1.611 38 residues pruned to eliminate duplicates Z: 29 48.585 2.316 0.860 0.824 0.893 0.429 CB 1.803 29 residues pruned to eliminate duplicates Z: 65 58.178 2.242 0.771 0.824 0.891 0.438 CB 1.554 65 residues pruned to eliminate duplicates Z: 38 38.684 2.189 0.776 0.754 0.811 0.514 CB 1.609 38 residues pruned to eliminate duplicates Z: 38 42.421 2.210 0.733 0.776 0.892 0.568 CB 1.601 38 residues pruned to eliminate duplicates Z: 71 57.283 2.171 0.799 0.781 0.929 0.371 CB 1.474 71 residues pruned to eliminate duplicates Z: 38 48.169 2.207 0.858 0.767 0.973 0.405 CB 1.567 38 residues pruned to eliminate duplicates Z: 38 44.924 2.228 0.780 0.786 0.919 0.351 CB 1.576 38 residues pruned to eliminate duplicates Z: 33 48.883 2.330 0.923 0.834 0.875 0.594 CB 1.652 33 residues pruned to eliminate duplicates Z: 29 46.310 2.267 0.987 0.812 0.929 0.571 CB 1.595 29 residues pruned to eliminate duplicates Z: 70 53.067 2.149 0.754 0.747 0.942 0.333 CB 1.443 70 residues pruned to eliminate duplicates Z: 34 44.753 2.250 0.840 0.812 0.939 0.424 CB 1.527 34 residues pruned to eliminate duplicates Z: 46 42.639 2.136 0.852 0.727 0.911 0.400 CB 1.438 46 residues pruned to eliminate duplicates Z: 68 64.462 2.226 0.920 0.806 0.925 0.403 CB 1.526 68 residues pruned to eliminate duplicates Z: 37 47.227 2.260 0.858 0.786 0.972 0.389 CB 1.500 37 residues pruned to eliminate duplicates Z: 18 39.264 2.425 0.841 0.799 0.941 0.412 CB 1.745 18 residues pruned to eliminate duplicates Z: 29 48.007 2.303 0.977 0.827 0.929 0.464 CB 1.618 29 residues pruned to eliminate duplicates Z: 33 38.812 2.192 0.997 0.742 0.844 0.531 CB 1.496 33 residues pruned to eliminate duplicates Z: 22 41.063 2.330 0.916 0.781 0.952 0.524 CB 1.645 22 residues pruned to eliminate duplicates Z: 64 57.668 2.214 0.915 0.777 0.889 0.397 CB 1.510 64 residues pruned to eliminate duplicates Z: 29 34.552 2.179 0.840 0.760 0.857 0.429 CB 1.508 29 residues pruned to eliminate duplicates Z: 38 42.234 2.260 0.793 0.721 0.892 0.405 CB 1.572 38 residues pruned to eliminate duplicates Z: 33 42.974 2.238 0.775 0.803 0.969 0.500 CB 1.515 33 residues pruned to eliminate duplicates Z: 68 58.490 2.219 0.803 0.794 0.896 0.403 CB 1.541 68 residues pruned to eliminate duplicates Z: 62 45.873 2.145 0.869 0.667 0.852 0.377 CB 1.473 62 residues pruned to eliminate duplicates Z: 25 35.623 2.165 0.868 0.748 0.917 0.458 CB 1.571 25 residues pruned to eliminate duplicates Z: 33 36.761 2.191 0.774 0.693 0.906 0.438 CB 1.546 33 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 42 D: 149 CC for partial structure against native data = 33.47 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.434, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1198 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 47.906 2.320 0.738 0.962 1.000 0.739 CB 1.695 B: 25 34.313 2.235 0.536 0.911 0.917 0.625 CB 1.577 25 residues pruned to eliminate duplicates C: 24 44.104 2.321 0.611 0.936 1.000 0.826 CB 1.713 24 residues pruned to eliminate duplicates D: 20 33.745 2.267 0.727 0.905 0.947 0.474 CB 1.485 20 residues pruned to eliminate duplicates E: 23 37.899 2.298 0.722 0.924 0.909 0.636 CB 1.578 23 residues pruned to eliminate duplicates F: 25 41.376 2.265 0.851 0.923 0.917 0.250 CB 1.544 24 residues pruned to eliminate duplicates G: 15 27.899 2.155 0.537 0.940 1.000 0.929 CA 1.563 H: 12 22.957 1.981 0.544 0.916 1.000 0.818 CB 1.599 12 residues pruned to eliminate duplicates I: 10 14.402 2.046 0.258 0.842 1.000 0.667 CB 1.390 J: 32 43.981 2.234 0.865 0.823 0.935 0.419 CB 1.532 K: 11 14.824 2.017 0.351 0.708 0.900 0.400 CB 1.583 12 residues pruned to eliminate duplicates L: 15 29.757 2.105 0.535 0.933 1.000 0.643 CB 1.717 M: 15 27.667 2.145 0.664 0.889 0.929 0.714 CA 1.606 15 residues pruned to eliminate duplicates N: 16 22.143 1.983 0.282 0.893 1.000 0.867 CB 1.614 16 residues pruned to eliminate duplicates O: 8 12.217 2.189 0.015 0.867 1.000 0.714 CB 1.521 8 residues pruned to eliminate duplicates P: 48 44.664 2.043 0.801 0.809 0.957 0.532 CB 1.413 32 residues pruned to eliminate duplicates Q: 23 34.895 2.278 0.468 0.931 0.909 0.818 CB 1.710 23 residues pruned to eliminate duplicates R: 15 32.605 2.241 1.187 0.923 0.929 0.643 CB 1.346 15 residues pruned to eliminate duplicates S: 16 24.561 2.015 0.499 0.889 0.933 0.733 CB 1.620 16 residues pruned to eliminate duplicates T: 24 48.926 2.369 0.900 0.944 0.913 0.696 CB 1.719 24 residues pruned to eliminate duplicates U: 22 31.424 2.153 0.515 0.909 0.952 0.857 CB 1.567 22 residues pruned to eliminate duplicates V: 13 21.674 2.161 0.301 0.913 1.000 1.000 CA 1.575 13 residues pruned to eliminate duplicates W: 24 38.136 2.174 0.846 0.946 0.913 0.391 CB 1.500 24 residues pruned to eliminate duplicates X: 26 34.093 2.204 0.460 0.884 0.960 0.760 CB 1.594 26 residues pruned to eliminate duplicates Y: 25 50.321 2.311 0.935 0.936 0.958 0.375 CB 1.669 25 residues pruned to eliminate duplicates Z: 26 34.876 2.240 0.464 0.898 0.960 0.760 CB 1.584 26 residues pruned to eliminate duplicates Z: 25 44.443 2.175 0.972 0.922 0.917 0.542 CB 1.623 25 residues pruned to eliminate duplicates Z: 15 30.064 2.133 0.572 0.912 1.000 0.714 CB 1.697 Z: 24 36.861 2.294 0.418 0.927 1.000 0.913 CB 1.656 24 residues pruned to eliminate duplicates Z: 26 42.227 2.126 1.020 0.905 0.920 0.600 CB 1.522 26 residues pruned to eliminate duplicates Z: 25 35.884 2.258 0.373 0.930 1.000 0.958 CB 1.652 25 residues pruned to eliminate duplicates Z: 25 46.183 2.197 1.064 0.944 0.958 0.458 CB 1.502 25 residues pruned to eliminate duplicates Z: 24 45.250 2.173 0.983 0.929 0.957 0.435 CB 1.602 24 residues pruned to eliminate duplicates Z: 16 23.737 1.923 0.649 0.793 1.000 0.600 CA 1.495 16 residues pruned to eliminate duplicates Z: 14 22.947 2.078 0.447 0.901 1.000 0.846 CB 1.511 Z: 15 24.354 2.071 0.345 0.918 1.000 0.786 CB 1.649 15 residues pruned to eliminate duplicates Z: 25 40.511 2.174 0.844 0.940 0.917 0.500 CB 1.563 25 residues pruned to eliminate duplicates Z: 16 27.320 1.993 0.653 0.893 1.000 0.733 CA 1.537 15 residues pruned to eliminate duplicates Z: 15 28.699 2.124 0.609 0.922 1.000 0.786 CA 1.579 15 residues pruned to eliminate duplicates Z: 14 26.883 2.153 0.684 0.923 1.000 0.769 CB 1.444 13 residues pruned to eliminate duplicates Z: 16 19.584 1.940 0.287 0.889 0.933 0.733 CB 1.563 16 residues pruned to eliminate duplicates Z: 14 12.104 1.763 0.219 0.904 1.000 0.923 CB 1.112 14 residues pruned to eliminate duplicates Z: 33 46.241 2.201 0.901 0.819 0.938 0.531 CB 1.579 33 residues pruned to eliminate duplicates Z: 22 40.741 2.295 0.775 0.935 0.952 0.667 CB 1.598 22 residues pruned to eliminate duplicates Z: 25 36.519 2.233 0.464 0.924 1.000 0.750 CB 1.602 25 residues pruned to eliminate duplicates Z: 23 34.314 2.239 0.905 0.873 0.864 0.591 CB 1.446 23 residues pruned to eliminate duplicates Z: 15 20.446 2.084 0.440 0.890 1.000 0.786 CB 1.311 15 residues pruned to eliminate duplicates Z: 14 22.117 2.120 0.433 0.918 1.000 0.846 CB 1.424 14 residues pruned to eliminate duplicates Z: 25 43.487 2.190 0.907 0.929 0.917 0.500 CB 1.622 25 residues pruned to eliminate duplicates Z: 23 35.397 2.276 0.465 0.936 0.955 0.864 CB 1.651 23 residues pruned to eliminate duplicates Z: 45 36.471 2.026 0.533 0.729 0.909 0.500 CB 1.585 40 residues pruned to eliminate duplicates Z: 15 24.007 2.078 0.511 0.923 1.000 0.571 CB 1.436 15 residues pruned to eliminate duplicates Z: 12 25.298 2.084 1.003 0.896 0.909 0.909 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 14.257 1.887 0.676 0.845 0.700 0.400 CB 1.514 Z: 26 47.428 2.292 0.790 0.931 1.000 0.760 CB 1.615 26 residues pruned to eliminate duplicates Z: 26 25.843 1.985 0.283 0.840 0.960 0.680 CB 1.577 11 residues pruned to eliminate duplicates Z: 15 23.003 2.044 0.513 0.910 1.000 0.786 CB 1.409 15 residues pruned to eliminate duplicates Z: 10 14.598 2.010 0.399 0.855 0.889 0.778 CB 1.437 10 residues pruned to eliminate duplicates Z: 26 38.007 2.100 0.745 0.905 1.000 0.720 CB 1.476 26 residues pruned to eliminate duplicates Z: 48 38.544 2.057 0.750 0.798 0.872 0.383 CB 1.380 48 residues pruned to eliminate duplicates Z: 15 24.155 2.039 0.654 0.862 0.929 0.857 CA 1.513 15 residues pruned to eliminate duplicates Z: 16 31.572 2.232 1.180 0.905 0.933 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 16 26.961 2.018 0.617 0.912 0.933 0.733 CB 1.618 16 residues pruned to eliminate duplicates Z: 15 27.169 2.067 0.761 0.937 1.000 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 14 21.840 2.107 0.488 0.894 0.923 0.846 CB 1.502 14 residues pruned to eliminate duplicates Z: 15 11.580 1.797 0.372 0.911 1.000 0.571 CB 0.890 Z: 16 28.016 2.016 0.611 0.920 1.000 0.933 CA 1.569 16 residues pruned to eliminate duplicates Z: 13 25.548 2.101 0.653 0.925 0.917 0.750 CB 1.626 13 residues pruned to eliminate duplicates Z: 18 32.711 2.143 1.100 0.836 0.941 0.353 CB 1.403 18 residues pruned to eliminate duplicates Z: 27 30.970 2.138 0.739 0.679 0.923 0.423 CB 1.501 27 residues pruned to eliminate duplicates Z: 24 29.017 2.243 0.198 0.915 0.957 0.870 CB 1.665 24 residues pruned to eliminate duplicates Z: 20 12.107 1.729 0.388 0.558 0.789 0.316 N 1.386 20 residues pruned to eliminate duplicates Z: 13 21.338 2.160 0.140 0.903 1.000 1.000 CB 1.783 13 residues pruned to eliminate duplicates Z: 15 20.632 1.999 0.403 0.917 1.000 0.857 CB 1.387 15 residues pruned to eliminate duplicates Z: 15 25.553 2.125 0.464 0.903 0.929 0.429 CB 1.685 15 residues pruned to eliminate duplicates Z: 15 13.370 1.745 0.329 0.902 1.000 0.857 CB 1.099 15 residues pruned to eliminate duplicates Z: 13 21.856 2.156 0.436 0.911 1.000 0.833 CB 1.444 13 residues pruned to eliminate duplicates Z: 45 41.907 2.109 0.460 0.766 0.977 0.568 CB 1.659 45 residues pruned to eliminate duplicates Z: 12 13.343 1.914 0.035 0.916 1.000 1.000 CB 1.435 12 residues pruned to eliminate duplicates Z: 10 17.674 1.807 0.645 0.801 1.000 0.556 CA 1.524 10 residues pruned to eliminate duplicates Z: 16 21.281 1.940 0.505 0.905 1.000 0.800 CB 1.340 15 residues pruned to eliminate duplicates Z: 25 48.634 2.263 1.013 0.933 0.958 0.667 CB 1.587 25 residues pruned to eliminate duplicates Z: 14 24.731 2.126 0.314 0.902 1.000 0.538 CB 1.750 14 residues pruned to eliminate duplicates Z: 25 36.628 2.112 0.649 0.937 1.000 0.625 CB 1.493 25 residues pruned to eliminate duplicates Z: 14 27.012 2.015 0.691 0.918 1.000 0.769 CA 1.550 14 residues pruned to eliminate duplicates Z: 15 22.207 1.999 0.433 0.901 1.000 0.929 CB 1.479 15 residues pruned to eliminate duplicates Z: 15 23.327 1.981 0.560 0.920 1.000 0.429 CB 1.421 15 residues pruned to eliminate duplicates Z: 13 13.759 1.834 0.248 0.891 1.000 0.750 CB 1.248 13 residues pruned to eliminate duplicates Z: 15 23.354 2.048 0.285 0.916 1.000 0.857 CB 1.676 15 residues pruned to eliminate duplicates Z: 14 20.805 1.991 0.454 0.925 1.000 0.692 CB 1.399 14 residues pruned to eliminate duplicates Z: 25 35.771 2.115 0.665 0.926 0.917 0.875 CA 1.586 25 residues pruned to eliminate duplicates Z: 24 40.346 2.323 0.505 0.932 1.000 0.870 CB 1.680 24 residues pruned to eliminate duplicates Z: 14 16.806 2.053 -0.002 0.897 1.000 1.000 CA 1.628 14 residues pruned to eliminate duplicates Z: 13 9.631 1.926 0.148 0.937 1.000 1.000 CB 0.875 13 residues pruned to eliminate duplicates Z: 11 13.707 1.997 0.711 0.811 0.700 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 12 20.407 1.888 0.495 0.935 1.000 1.000 CB 1.519 12 residues pruned to eliminate duplicates Z: 23 29.062 2.144 0.359 0.913 1.000 0.909 CB 1.504 23 residues pruned to eliminate duplicates Z: 25 37.522 2.151 0.661 0.926 0.958 0.917 CB 1.569 25 residues pruned to eliminate duplicates Z: 16 22.918 2.003 0.292 0.884 1.000 0.667 CA 1.652 16 residues pruned to eliminate duplicates Z: 12 20.390 1.897 0.581 0.927 1.000 0.818 CB 1.437 12 residues pruned to eliminate duplicates Z: 15 22.507 2.156 0.433 0.844 0.929 0.714 CA 1.559 15 residues pruned to eliminate duplicates Z: 26 38.430 2.203 0.529 0.928 1.000 0.760 CB 1.597 26 residues pruned to eliminate duplicates Z: 14 12.213 1.794 0.564 0.827 1.000 0.538 CB 0.910 14 residues pruned to eliminate duplicates Z: 26 41.327 2.223 0.827 0.943 0.920 0.520 CB 1.533 26 residues pruned to eliminate duplicates Z: 31 28.356 1.985 0.501 0.685 0.967 0.500 CA 1.517 31 residues pruned to eliminate duplicates Z: 24 51.624 2.339 0.872 0.920 1.000 0.522 CB 1.731 24 residues pruned to eliminate duplicates Z: 10 10.899 1.663 0.711 0.823 0.889 0.778 CB 1.085 Z: 24 44.713 2.219 0.879 0.934 1.000 0.739 CB 1.560 24 residues pruned to eliminate duplicates Z: 15 20.095 1.936 0.609 0.891 1.000 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 16 23.079 1.917 0.361 0.909 1.000 0.867 CA 1.620 16 residues pruned to eliminate duplicates Z: 11 14.818 1.937 0.438 0.834 0.900 0.800 CA 1.401 11 residues pruned to eliminate duplicates Z: 11 9.378 1.946 0.066 0.864 0.900 0.700 CB 1.164 11 residues pruned to eliminate duplicates Z: 14 18.300 2.052 0.212 0.903 1.000 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 26 25.727 2.009 0.437 0.823 0.920 0.720 CB 1.464 26 residues pruned to eliminate duplicates Z: 8 8.823 1.630 0.319 0.896 1.000 1.000 CB 1.111 8 residues pruned to eliminate duplicates Z: 15 29.858 2.106 0.919 0.908 1.000 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 15 23.955 2.064 0.845 0.914 0.929 0.571 CB 1.280 15 residues pruned to eliminate duplicates Z: 11 17.831 2.044 0.723 0.765 0.800 0.400 CB 1.582 11 residues pruned to eliminate duplicates Z: 9 9.304 1.649 0.644 0.901 0.875 0.875 CB 0.990 9 residues pruned to eliminate duplicates Z: 10 14.589 1.894 0.428 0.829 0.889 0.556 CA 1.522 10 residues pruned to eliminate duplicates Z: 16 21.234 1.981 0.370 0.902 1.000 0.667 CA 1.441 16 residues pruned to eliminate duplicates Z: 14 21.134 1.979 0.547 0.926 1.000 0.846 CB 1.343 14 residues pruned to eliminate duplicates Z: 15 28.178 2.060 0.744 0.910 0.929 0.857 CB 1.601 15 residues pruned to eliminate duplicates Z: 47 29.543 1.950 0.430 0.763 0.870 0.674 CB 1.422 47 residues pruned to eliminate duplicates Z: 16 23.028 1.987 0.345 0.879 1.000 0.667 CA 1.613 16 residues pruned to eliminate duplicates Z: 10 17.142 1.983 0.519 0.895 1.000 0.889 CB 1.360 10 residues pruned to eliminate duplicates Z: 16 16.306 1.915 0.165 0.913 1.000 0.933 CB 1.336 16 residues pruned to eliminate duplicates Z: 15 27.520 2.173 0.513 0.885 1.000 0.714 CA 1.615 15 residues pruned to eliminate duplicates Z: 25 39.514 2.176 0.773 0.935 0.958 0.708 CB 1.520 25 residues pruned to eliminate duplicates Z: 16 28.099 2.225 0.668 0.940 0.933 0.600 CB 1.454 16 residues pruned to eliminate duplicates Z: 8 9.546 1.743 0.168 0.800 1.000 0.714 CA 1.364 8 residues pruned to eliminate duplicates Z: 13 28.250 2.172 0.924 0.912 1.000 0.417 CB 1.382 13 residues pruned to eliminate duplicates Z: 13 8.683 1.915 0.103 0.929 1.000 0.917 CB 0.831 13 residues pruned to eliminate duplicates Z: 32 25.585 2.040 0.412 0.656 0.871 0.484 CB 1.584 32 residues pruned to eliminate duplicates Z: 14 19.505 1.918 0.663 0.913 1.000 0.923 CB 1.200 15 residues pruned to eliminate duplicates Z: 26 36.004 2.122 0.733 0.881 0.960 0.680 CB 1.477 26 residues pruned to eliminate duplicates Z: 13 20.972 2.143 0.431 0.917 1.000 0.667 CB 1.393 13 residues pruned to eliminate duplicates Z: 25 35.800 2.286 0.329 0.922 1.000 0.708 CB 1.691 25 residues pruned to eliminate duplicates Z: 15 14.328 1.871 0.401 0.895 0.857 0.857 N 1.222 15 residues pruned to eliminate duplicates Z: 14 12.113 1.888 0.181 0.834 0.923 0.615 CB 1.224 14 residues pruned to eliminate duplicates Z: 15 26.214 2.067 0.628 0.911 1.000 0.500 CB 1.476 15 residues pruned to eliminate duplicates Z: 16 23.389 1.943 0.425 0.872 1.000 0.933 CA 1.590 16 residues pruned to eliminate duplicates Z: 11 14.133 1.867 0.476 0.857 1.000 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 26 23.054 1.937 0.299 0.859 0.960 0.760 CA 1.404 26 residues pruned to eliminate duplicates Z: 25 39.642 2.249 0.938 0.879 0.917 0.417 CB 1.469 25 residues pruned to eliminate duplicates Z: 25 42.219 2.153 0.767 0.944 1.000 0.833 CB 1.569 25 residues pruned to eliminate duplicates Z: 26 28.973 2.191 0.223 0.909 1.000 0.880 CB 1.535 26 residues pruned to eliminate duplicates Z: 33 32.250 2.114 0.716 0.768 0.875 0.219 CB 1.416 30 residues pruned to eliminate duplicates Z: 16 13.465 1.883 0.092 0.853 0.933 0.800 CB 1.340 16 residues pruned to eliminate duplicates Z: 15 20.089 2.026 0.294 0.883 0.929 0.714 CB 1.595 18 residues pruned to eliminate duplicates Z: 8 11.553 2.010 0.313 0.849 0.857 0.714 CB 1.431 8 residues pruned to eliminate duplicates Z: 18 31.985 2.298 0.554 0.917 1.000 0.824 CB 1.533 18 residues pruned to eliminate duplicates Z: 15 15.709 1.869 0.304 0.907 1.000 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 25 40.056 2.149 0.945 0.915 0.958 0.583 CB 1.443 25 residues pruned to eliminate duplicates Z: 21 14.663 1.743 0.554 0.728 0.900 0.350 CB 1.095 21 residues pruned to eliminate duplicates Z: 25 42.183 2.178 0.805 0.934 0.958 0.792 CB 1.593 25 residues pruned to eliminate duplicates Z: 10 15.820 1.960 0.365 0.872 0.889 0.444 CA 1.616 10 residues pruned to eliminate duplicates Z: 14 11.726 1.891 0.397 0.886 1.000 0.769 CB 0.888 14 residues pruned to eliminate duplicates Z: 16 22.555 1.977 0.240 0.920 1.000 0.867 CA 1.674 16 residues pruned to eliminate duplicates Z: 13 22.621 2.143 0.281 0.909 1.000 0.833 CB 1.687 13 residues pruned to eliminate duplicates Z: 15 19.989 1.980 0.191 0.876 1.000 0.857 CB 1.646 15 residues pruned to eliminate duplicates Z: 14 30.227 2.211 0.631 0.905 1.000 0.615 CA 1.654 15 residues pruned to eliminate duplicates Z: 13 20.167 2.143 0.152 0.911 1.000 0.917 CB 1.672 13 residues pruned to eliminate duplicates Z: 15 12.980 1.835 0.264 0.920 1.000 0.714 CB 1.053 15 residues pruned to eliminate duplicates Z: 10 5.475 1.782 -0.013 0.360 0.889 0.444 CB 1.358 7 residues pruned to eliminate duplicates Z: 24 38.151 2.153 0.652 0.955 0.957 0.783 CB 1.607 24 residues pruned to eliminate duplicates Z: 10 18.676 2.023 0.555 0.840 0.889 0.333 CA 1.660 10 residues pruned to eliminate duplicates Z: 16 21.141 1.960 0.402 0.854 0.933 0.533 CA 1.571 16 residues pruned to eliminate duplicates Z: 25 31.406 2.119 0.684 0.920 0.875 0.625 CB 1.446 25 residues pruned to eliminate duplicates Z: 11 20.080 1.924 0.574 0.832 1.000 0.500 CB 1.574 11 residues pruned to eliminate duplicates Z: 15 24.614 2.054 0.644 0.916 1.000 0.857 CB 1.377 15 residues pruned to eliminate duplicates Z: 7 4.636 1.489 0.411 0.688 1.000 0.667 CB 0.758 Z: 16 23.493 1.953 0.356 0.878 1.000 0.600 CA 1.663 16 residues pruned to eliminate duplicates Z: 24 34.513 2.135 0.642 0.910 0.913 0.826 CB 1.594 24 residues pruned to eliminate duplicates Z: 14 15.344 1.926 0.648 0.912 1.000 0.692 CB 0.950 14 residues pruned to eliminate duplicates Z: 14 12.006 1.794 0.055 0.903 1.000 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 10 18.055 2.094 0.532 0.758 0.889 0.333 CB 1.677 10 residues pruned to eliminate duplicates Z: 14 19.465 1.964 0.460 0.920 1.000 0.923 CB 1.326 14 residues pruned to eliminate duplicates Z: 8 10.367 1.560 0.569 0.850 1.000 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 14 18.584 1.851 0.553 0.924 1.000 0.615 CB 1.259 14 residues pruned to eliminate duplicates Z: 14 14.287 1.822 0.222 0.788 1.000 0.615 CB 1.381 14 residues pruned to eliminate duplicates Z: 24 28.278 1.993 0.520 0.880 0.957 0.739 CB 1.475 24 residues pruned to eliminate duplicates Z: 14 22.939 2.106 0.414 0.839 1.000 0.846 CA 1.596 14 residues pruned to eliminate duplicates Z: 17 13.990 1.659 0.637 0.842 0.812 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 15 14.683 1.830 0.235 0.907 1.000 0.857 CB 1.234 15 residues pruned to eliminate duplicates Z: 15 21.518 2.104 0.438 0.923 0.929 0.929 CB 1.438 15 residues pruned to eliminate duplicates Z: 14 26.071 2.076 0.712 0.930 1.000 0.846 CB 1.422 14 residues pruned to eliminate duplicates Z: 26 41.008 2.222 0.594 0.919 1.000 0.720 CB 1.632 29 residues pruned to eliminate duplicates Z: 17 16.510 1.921 0.272 0.882 0.938 0.938 CB 1.304 17 residues pruned to eliminate duplicates Z: 15 15.203 1.824 0.598 0.855 0.857 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 14 26.989 1.902 0.942 0.940 1.000 0.846 CB 1.408 14 residues pruned to eliminate duplicates Z: 14 30.365 2.120 0.741 0.940 1.000 0.769 CB 1.584 15 residues pruned to eliminate duplicates Z: 10 17.047 2.056 0.320 0.797 1.000 0.556 O 1.614 10 residues pruned to eliminate duplicates Z: 26 30.861 2.056 0.395 0.912 1.000 0.880 CB 1.524 26 residues pruned to eliminate duplicates Z: 25 34.117 2.120 0.524 0.924 0.958 0.833 CA 1.580 25 residues pruned to eliminate duplicates Z: 13 29.970 2.245 1.046 0.900 0.917 0.500 CB 1.468 13 residues pruned to eliminate duplicates Z: 31 23.940 2.050 0.328 0.681 0.867 0.600 CB 1.568 31 residues pruned to eliminate duplicates Z: 16 17.114 1.867 0.328 0.865 1.000 0.800 CB 1.305 16 residues pruned to eliminate duplicates Z: 14 17.897 1.967 0.372 0.922 1.000 0.923 CB 1.294 14 residues pruned to eliminate duplicates Z: 6 8.161 1.888 0.462 0.704 1.000 0.800 CB 1.098 Z: 24 38.759 2.244 0.874 0.929 0.870 0.391 CB 1.548 24 residues pruned to eliminate duplicates Z: 8 5.339 1.608 0.606 0.484 0.857 0.714 CB 0.926 8 residues pruned to eliminate duplicates Z: 17 19.122 1.931 0.526 0.879 0.938 0.750 CB 1.255 16 residues pruned to eliminate duplicates Z: 27 29.638 2.076 0.281 0.790 1.000 0.615 CB 1.694 27 residues pruned to eliminate duplicates Z: 16 23.371 2.011 0.410 0.910 1.000 0.600 CA 1.510 16 residues pruned to eliminate duplicates Z: 24 28.603 2.067 0.718 0.896 0.826 0.348 CB 1.457 24 residues pruned to eliminate duplicates Z: 10 11.039 1.609 0.675 0.896 1.000 0.778 CB 0.978 10 residues pruned to eliminate duplicates Z: 14 20.334 2.058 0.331 0.872 0.923 0.692 CB 1.626 14 residues pruned to eliminate duplicates Z: 15 12.637 1.876 0.473 0.939 1.000 0.786 CB 0.850 14 residues pruned to eliminate duplicates Z: 16 12.052 1.930 0.223 0.779 0.800 0.533 CA 1.289 16 residues pruned to eliminate duplicates Z: 15 22.709 2.028 0.314 0.875 1.000 0.714 CB 1.656 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.293 1.774 0.168 0.351 1.000 0.444 CB 1.000 8 residues pruned to eliminate duplicates Z: 9 11.578 1.673 0.620 0.907 1.000 0.875 CB 1.074 9 residues pruned to eliminate duplicates Z: 9 12.261 1.638 0.889 0.891 1.000 0.500 CB 1.008 9 residues pruned to eliminate duplicates Z: 9 8.879 1.669 0.546 0.870 0.875 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 10 10.416 1.618 0.895 0.817 0.889 0.222 CB 0.968 10 residues pruned to eliminate duplicates Z: 9 11.379 1.702 0.995 0.759 0.875 0.375 CB 1.076 9 residues pruned to eliminate duplicates Z: 10 13.317 1.650 0.842 0.886 1.000 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 12.909 1.652 0.820 0.888 1.000 0.333 CB 1.030 10 residues pruned to eliminate duplicates Z: 9 11.209 1.675 0.803 0.847 0.875 0.375 CB 1.113 9 residues pruned to eliminate duplicates Z: 10 12.611 1.654 0.718 0.873 1.000 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 9 13.459 1.859 0.558 0.745 0.875 0.375 CA 1.508 9 residues pruned to eliminate duplicates Z: 19 23.194 2.051 0.419 0.755 0.944 0.500 CB 1.585 19 residues pruned to eliminate duplicates Z: 28 25.346 1.986 0.413 0.754 0.926 0.593 CB 1.497 28 residues pruned to eliminate duplicates Z: 30 21.608 1.954 0.381 0.713 0.862 0.655 CB 1.422 30 residues pruned to eliminate duplicates Z: 21 22.321 2.050 0.342 0.757 0.950 0.600 CB 1.520 21 residues pruned to eliminate duplicates Z: 40 19.087 1.862 0.287 0.669 0.872 0.615 CB 1.252 40 residues pruned to eliminate duplicates Z: 34 22.589 1.919 0.368 0.683 0.909 0.606 CB 1.393 34 residues pruned to eliminate duplicates Z: 17 19.356 2.079 0.399 0.773 0.875 0.500 CB 1.494 17 residues pruned to eliminate duplicates Z: 41 22.151 1.942 0.280 0.723 0.900 0.600 CB 1.280 41 residues pruned to eliminate duplicates Z: 27 24.100 1.981 0.471 0.793 0.846 0.500 CB 1.483 27 residues pruned to eliminate duplicates Z: 28 22.474 1.978 0.364 0.740 0.889 0.593 CB 1.454 28 residues pruned to eliminate duplicates Z: 40 19.241 1.841 0.374 0.567 0.872 0.513 CB 1.309 27 residues pruned to eliminate duplicates Z: 25 25.108 2.014 0.473 0.826 0.917 0.667 CB 1.422 25 residues pruned to eliminate duplicates Z: 29 22.533 1.933 0.462 0.733 0.893 0.571 CB 1.369 29 residues pruned to eliminate duplicates Z: 28 21.947 1.984 0.430 0.752 0.815 0.556 CB 1.460 28 residues pruned to eliminate duplicates Z: 35 21.724 1.904 0.459 0.655 0.853 0.559 CB 1.362 35 residues pruned to eliminate duplicates Z: 27 21.025 2.007 0.468 0.745 0.769 0.577 CB 1.462 27 residues pruned to eliminate duplicates Z: 15 16.812 1.911 0.418 0.748 0.929 0.714 CB 1.431 15 residues pruned to eliminate duplicates Z: 29 24.883 1.949 0.566 0.745 0.857 0.643 CB 1.443 39 residues pruned to eliminate duplicates Z: 17 18.316 1.949 0.311 0.891 0.938 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 34 20.953 1.912 0.505 0.692 0.818 0.545 CB 1.300 34 residues pruned to eliminate duplicates Z: 27 22.647 1.995 0.455 0.798 0.846 0.654 CB 1.394 27 residues pruned to eliminate duplicates Z: 34 22.818 1.908 0.467 0.689 0.848 0.606 CB 1.407 34 residues pruned to eliminate duplicates Z: 34 20.957 1.914 0.417 0.685 0.848 0.545 CB 1.338 34 residues pruned to eliminate duplicates Z: 34 20.473 1.931 0.439 0.652 0.848 0.576 CB 1.312 34 residues pruned to eliminate duplicates Z: 28 25.956 1.978 0.502 0.767 0.926 0.630 CB 1.433 28 residues pruned to eliminate duplicates Z: 23 13.824 1.775 0.376 0.628 0.909 0.636 CB 1.176 18 residues pruned to eliminate duplicates Z: 13 7.829 1.793 0.312 0.807 0.917 0.667 CB 0.802 21 residues pruned to eliminate duplicates Z: 7 3.285 1.863 -0.066 0.847 1.000 0.833 CB 0.572 7 residues pruned to eliminate duplicates Z: 16 11.583 1.842 0.489 0.880 0.933 0.533 CB 0.846 16 residues pruned to eliminate duplicates Z: 17 11.034 1.841 0.353 0.810 1.000 0.688 CB 0.845 17 residues pruned to eliminate duplicates Z: 18 9.644 1.781 0.590 0.791 0.882 0.588 CB 0.725 19 residues pruned to eliminate duplicates Z: 15 11.542 1.897 0.386 0.903 1.000 0.643 CB 0.836 15 residues pruned to eliminate duplicates Z: 16 10.534 1.772 0.635 0.851 0.800 0.400 CB 0.869 16 residues pruned to eliminate duplicates Z: 16 11.327 1.911 0.677 0.860 0.867 0.667 CB 0.774 16 residues pruned to eliminate duplicates Z: 14 12.715 1.888 0.649 0.857 0.923 0.692 CB 0.904 13 residues pruned to eliminate duplicates Z: 15 13.288 1.909 0.737 0.930 1.000 0.714 CB 0.749 15 residues pruned to eliminate duplicates Z: 15 26.184 2.146 0.490 0.816 1.000 0.643 CA 1.664 15 residues pruned to eliminate duplicates Z: 17 20.877 1.978 0.496 0.684 0.938 0.812 CB 1.589 17 residues pruned to eliminate duplicates Z: 17 20.081 2.019 0.592 0.615 0.875 0.750 CA 1.601 17 residues pruned to eliminate duplicates Z: 45 32.272 2.066 0.420 0.692 0.864 0.591 CB 1.611 45 residues pruned to eliminate duplicates Z: 21 23.255 2.085 0.530 0.608 0.900 0.450 CB 1.635 21 residues pruned to eliminate duplicates Z: 44 37.875 2.082 0.468 0.736 0.953 0.581 CB 1.603 44 residues pruned to eliminate duplicates Z: 11 18.441 2.110 0.772 0.636 0.900 0.700 CB 1.526 11 residues pruned to eliminate duplicates Z: 44 38.971 2.068 0.455 0.714 1.000 0.581 CB 1.628 44 residues pruned to eliminate duplicates Z: 15 20.270 2.164 0.592 0.656 0.857 0.500 CA 1.588 15 residues pruned to eliminate duplicates Z: 17 23.692 2.037 0.601 0.719 0.938 0.625 CA 1.589 17 residues pruned to eliminate duplicates Z: 44 35.428 2.050 0.427 0.737 0.930 0.791 CA 1.604 44 residues pruned to eliminate duplicates Z: 45 36.700 2.060 0.470 0.711 0.955 0.614 CB 1.581 45 residues pruned to eliminate duplicates Z: 38 29.613 2.056 0.463 0.676 0.892 0.649 CA 1.543 38 residues pruned to eliminate duplicates Z: 43 38.339 2.122 0.521 0.721 0.881 0.571 CB 1.704 43 residues pruned to eliminate duplicates Z: 44 41.736 2.123 0.513 0.748 0.930 0.628 CB 1.707 44 residues pruned to eliminate duplicates Z: 45 36.859 2.098 0.382 0.719 0.955 0.614 CB 1.646 45 residues pruned to eliminate duplicates Z: 44 38.566 2.112 0.559 0.730 0.860 0.651 CB 1.687 44 residues pruned to eliminate duplicates Z: 12 17.371 2.089 0.320 0.687 1.000 0.727 CB 1.600 12 residues pruned to eliminate duplicates Z: 28 27.252 2.078 0.415 0.720 0.889 0.556 CB 1.645 28 residues pruned to eliminate duplicates Z: 13 15.853 1.928 0.279 0.597 1.000 0.500 CA 1.691 13 residues pruned to eliminate duplicates Z: 44 44.750 2.138 0.616 0.742 0.930 0.535 CB 1.711 44 residues pruned to eliminate duplicates Z: 27 31.337 2.108 0.281 0.805 1.000 0.500 CB 1.743 27 residues pruned to eliminate duplicates Z: 43 44.514 2.146 0.518 0.747 0.976 0.619 CA 1.731 42 residues pruned to eliminate duplicates Z: 10 17.853 2.082 0.549 0.827 0.889 0.556 CB 1.564 10 residues pruned to eliminate duplicates Z: 48 33.906 2.026 0.434 0.679 0.936 0.574 CB 1.542 48 residues pruned to eliminate duplicates Z: 30 29.402 2.091 0.361 0.708 0.966 0.586 CB 1.645 30 residues pruned to eliminate duplicates Z: 45 40.026 2.092 0.449 0.744 0.977 0.523 CB 1.638 45 residues pruned to eliminate duplicates Z: 29 28.912 2.087 0.464 0.702 0.929 0.571 CB 1.602 29 residues pruned to eliminate duplicates Z: 30 27.066 1.970 0.435 0.726 0.931 0.517 CB 1.556 30 residues pruned to eliminate duplicates Z: 43 34.882 2.061 0.468 0.725 0.905 0.500 CB 1.605 43 residues pruned to eliminate duplicates Z: 27 36.049 2.120 0.520 0.791 1.000 0.654 CB 1.700 27 residues pruned to eliminate duplicates Z: 45 39.055 2.096 0.454 0.744 0.955 0.636 CB 1.628 44 residues pruned to eliminate duplicates Z: 16 23.060 2.003 0.257 0.912 1.000 0.733 CA 1.675 16 residues pruned to eliminate duplicates Z: 29 27.335 2.074 0.371 0.741 0.929 0.643 CB 1.576 29 residues pruned to eliminate duplicates Z: 44 38.648 2.060 0.508 0.749 0.953 0.535 CB 1.594 44 residues pruned to eliminate duplicates Z: 27 34.527 2.109 0.470 0.799 1.000 0.615 CB 1.681 27 residues pruned to eliminate duplicates Z: 42 38.960 2.105 0.438 0.742 0.976 0.561 CB 1.659 42 residues pruned to eliminate duplicates Z: 28 30.920 2.105 0.457 0.730 0.926 0.593 CB 1.703 28 residues pruned to eliminate duplicates Z: 27 31.941 2.143 0.495 0.765 0.923 0.577 CB 1.675 27 residues pruned to eliminate duplicates Z: 46 33.992 2.063 0.388 0.727 0.889 0.644 CB 1.623 46 residues pruned to eliminate duplicates Z: 89 48.895 2.098 0.513 0.693 0.909 0.614 CB 1.514 88 residues pruned to eliminate duplicates Z: 15 23.573 2.092 0.573 0.831 0.857 0.571 CA 1.678 15 residues pruned to eliminate duplicates Z: 78 55.733 2.134 0.497 0.725 0.974 0.610 CB 1.666 90 residues pruned to eliminate duplicates Z: 12 18.983 2.058 0.539 0.817 0.909 0.818 CB 1.509 12 residues pruned to eliminate duplicates Z: 60 38.950 2.064 0.479 0.704 0.898 0.525 CB 1.537 60 residues pruned to eliminate duplicates Z: 64 42.583 2.103 0.452 0.779 0.921 0.651 CB 1.492 53 residues pruned to eliminate duplicates Z: 15 23.761 2.072 0.532 0.901 1.000 0.786 CB 1.428 15 residues pruned to eliminate duplicates Z: 64 44.006 2.136 0.418 0.787 0.937 0.714 CB 1.518 64 residues pruned to eliminate duplicates Z: 15 22.363 2.123 0.423 0.887 1.000 0.786 CB 1.426 15 residues pruned to eliminate duplicates Z: 60 45.438 2.154 0.401 0.796 0.949 0.695 CB 1.594 64 residues pruned to eliminate duplicates Z: 15 24.607 2.021 0.540 0.916 1.000 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 62 43.121 2.124 0.419 0.771 0.951 0.656 CB 1.517 62 residues pruned to eliminate duplicates Z: 63 46.360 2.127 0.454 0.776 0.968 0.645 CB 1.541 63 residues pruned to eliminate duplicates Z: 15 21.514 2.119 0.470 0.877 0.929 0.571 CB 1.444 15 residues pruned to eliminate duplicates Z: 38 33.271 2.062 0.568 0.712 0.946 0.622 CB 1.475 38 residues pruned to eliminate duplicates Z: 66 49.846 2.112 0.522 0.795 0.969 0.723 CB 1.532 59 residues pruned to eliminate duplicates Z: 31 40.463 2.144 0.612 0.834 1.000 0.667 CB 1.602 31 residues pruned to eliminate duplicates Z: 61 46.348 2.148 0.465 0.776 0.950 0.583 CB 1.569 61 residues pruned to eliminate duplicates Z: 30 36.516 2.144 0.693 0.799 0.931 0.483 CB 1.545 30 residues pruned to eliminate duplicates Z: 80 42.411 2.041 0.371 0.736 0.937 0.658 CB 1.473 94 residues pruned to eliminate duplicates Z: 16 24.615 2.051 0.448 0.889 1.000 0.600 CB 1.540 16 residues pruned to eliminate duplicates Z: 49 45.904 2.175 0.544 0.783 0.979 0.688 CB 1.571 49 residues pruned to eliminate duplicates Z: 54 39.229 2.079 0.462 0.768 0.943 0.679 CB 1.482 54 residues pruned to eliminate duplicates Z: 67 45.028 2.077 0.504 0.777 0.924 0.652 CB 1.504 67 residues pruned to eliminate duplicates Z: 49 41.831 2.148 0.583 0.766 0.917 0.667 CB 1.531 49 residues pruned to eliminate duplicates Z: 62 48.837 2.161 0.537 0.790 0.951 0.738 CB 1.535 62 residues pruned to eliminate duplicates Z: 29 22.877 1.943 0.595 0.565 0.893 0.607 CB 1.467 29 residues pruned to eliminate duplicates Z: 34 36.809 2.095 0.670 0.777 0.939 0.455 CB 1.527 34 residues pruned to eliminate duplicates Z: 37 40.205 2.133 0.681 0.761 0.944 0.361 CB 1.570 37 residues pruned to eliminate duplicates Z: 44 27.926 2.016 0.216 0.725 0.907 0.605 CB 1.563 44 residues pruned to eliminate duplicates Z: 62 50.001 2.197 0.550 0.800 0.951 0.689 CB 1.521 62 residues pruned to eliminate duplicates Z: 56 50.557 2.119 0.650 0.787 0.964 0.564 CB 1.572 56 residues pruned to eliminate duplicates Z: 26 26.840 1.991 0.817 0.618 0.880 0.560 CA 1.507 26 residues pruned to eliminate duplicates Z: 60 51.821 2.158 0.637 0.782 0.966 0.712 CB 1.542 60 residues pruned to eliminate duplicates Z: 54 50.623 2.153 0.640 0.811 0.962 0.604 CB 1.561 54 residues pruned to eliminate duplicates Z: 54 50.546 2.152 0.676 0.828 0.943 0.660 CB 1.536 54 residues pruned to eliminate duplicates Z: 63 50.352 2.180 0.557 0.803 0.952 0.548 CB 1.519 63 residues pruned to eliminate duplicates Z: 47 47.686 2.180 0.681 0.792 0.978 0.609 CB 1.518 81 residues pruned to eliminate duplicates Z: 24 32.815 2.280 0.260 0.926 1.000 0.870 CB 1.671 24 residues pruned to eliminate duplicates Z: 67 49.154 2.107 0.661 0.781 0.924 0.545 CB 1.460 67 residues pruned to eliminate duplicates Z: 64 54.859 2.143 0.749 0.796 0.968 0.540 CB 1.470 64 residues pruned to eliminate duplicates Z: 64 53.466 2.163 0.642 0.813 0.952 0.635 CB 1.516 62 residues pruned to eliminate duplicates Z: 24 33.899 2.272 0.373 0.902 0.957 0.696 CB 1.689 24 residues pruned to eliminate duplicates Z: 33 34.076 2.157 0.539 0.787 0.969 0.719 CB 1.456 33 residues pruned to eliminate duplicates Z: 24 35.796 2.288 0.562 0.910 0.913 0.826 CB 1.623 24 residues pruned to eliminate duplicates Z: 61 47.153 2.198 0.601 0.801 0.883 0.567 CB 1.505 61 residues pruned to eliminate duplicates Z: 33 41.605 2.191 0.817 0.788 0.938 0.656 CB 1.530 33 residues pruned to eliminate duplicates Z: 65 55.050 2.149 0.718 0.799 0.953 0.594 CB 1.505 64 residues pruned to eliminate duplicates Z: 27 33.002 2.184 0.651 0.868 0.885 0.654 CB 1.483 27 residues pruned to eliminate duplicates Z: 33 36.659 2.207 0.640 0.799 0.938 0.656 CB 1.471 33 residues pruned to eliminate duplicates Z: 59 48.412 2.177 0.679 0.792 0.897 0.638 CB 1.501 59 residues pruned to eliminate duplicates Z: 30 33.770 2.205 0.563 0.770 0.897 0.586 CB 1.599 30 residues pruned to eliminate duplicates Z: 64 53.233 2.163 0.731 0.812 0.905 0.571 CB 1.509 64 residues pruned to eliminate duplicates Z: 49 49.867 2.188 0.747 0.787 0.958 0.562 CB 1.527 49 residues pruned to eliminate duplicates Z: 62 53.206 2.138 0.864 0.779 0.918 0.525 CB 1.456 62 residues pruned to eliminate duplicates Z: 34 38.130 2.172 0.750 0.810 0.909 0.485 CB 1.467 34 residues pruned to eliminate duplicates Z: 26 41.746 2.268 0.717 0.879 0.960 0.600 CB 1.620 26 residues pruned to eliminate duplicates Z: 45 49.399 2.202 0.857 0.794 0.932 0.432 CB 1.510 45 residues pruned to eliminate duplicates Z: 29 42.672 2.266 0.802 0.816 0.929 0.321 CB 1.616 29 residues pruned to eliminate duplicates Z: 71 57.467 2.145 0.856 0.779 0.886 0.471 CB 1.523 77 residues pruned to eliminate duplicates Z: 13 8.994 1.657 0.404 0.727 0.833 0.750 CB 1.091 13 residues pruned to eliminate duplicates Z: 8 9.055 1.969 0.358 0.637 1.000 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 37 25.398 1.917 0.330 0.761 0.944 0.694 CB 1.394 37 residues pruned to eliminate duplicates Z: 12 14.714 1.855 0.536 0.809 0.909 0.727 CB 1.309 12 residues pruned to eliminate duplicates Z: 14 13.427 1.735 0.353 0.740 1.000 0.692 CA 1.279 14 residues pruned to eliminate duplicates Z: 13 16.230 1.820 0.626 0.751 0.917 0.500 CB 1.380 13 residues pruned to eliminate duplicates Z: 28 15.143 1.774 0.566 0.740 0.852 0.333 CB 0.993 28 residues pruned to eliminate duplicates Z: 13 16.094 1.820 0.684 0.753 0.917 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 39 23.495 1.920 0.297 0.713 0.842 0.553 CB 1.499 39 residues pruned to eliminate duplicates Z: 20 12.307 1.741 0.527 0.696 0.842 0.368 CB 1.055 20 residues pruned to eliminate duplicates Z: 17 12.952 1.709 0.613 0.775 0.875 0.375 CB 1.053 17 residues pruned to eliminate duplicates Z: 15 15.715 1.814 0.620 0.894 0.857 0.357 CB 1.196 15 residues pruned to eliminate duplicates Z: 35 32.477 1.992 0.586 0.761 0.941 0.676 CB 1.486 35 residues pruned to eliminate duplicates Z: 38 31.639 1.938 0.610 0.816 0.946 0.595 CB 1.339 38 residues pruned to eliminate duplicates Z: 23 29.140 2.064 0.588 0.787 0.955 0.727 CB 1.543 23 residues pruned to eliminate duplicates Z: 24 29.465 2.029 0.541 0.787 0.957 0.739 CB 1.596 24 residues pruned to eliminate duplicates Z: 22 32.825 2.061 0.622 0.861 0.952 0.762 CB 1.653 22 residues pruned to eliminate duplicates Z: 38 32.817 1.993 0.624 0.815 0.919 0.541 CB 1.379 38 residues pruned to eliminate duplicates Z: 22 33.052 2.146 0.666 0.819 0.952 0.571 CA 1.606 22 residues pruned to eliminate duplicates Z: 33 44.482 2.216 0.742 0.809 0.969 0.781 CB 1.607 33 residues pruned to eliminate duplicates Z: 46 45.694 2.117 0.720 0.827 0.956 0.644 CB 1.476 46 residues pruned to eliminate duplicates Z: 29 32.121 2.101 0.676 0.726 0.893 0.607 CB 1.575 29 residues pruned to eliminate duplicates Z: 33 41.308 2.187 0.715 0.792 0.938 0.531 CB 1.607 33 residues pruned to eliminate duplicates Z: 47 46.318 2.110 0.824 0.813 0.913 0.522 CB 1.480 47 residues pruned to eliminate duplicates Z: 24 41.629 2.173 0.955 0.905 0.913 0.522 CB 1.592 24 residues pruned to eliminate duplicates Z: 47 48.275 2.113 0.751 0.838 0.957 0.500 CB 1.502 47 residues pruned to eliminate duplicates Z: 33 39.548 2.207 0.702 0.780 0.906 0.594 CB 1.605 33 residues pruned to eliminate duplicates Z: 32 47.615 2.221 0.826 0.826 1.000 0.677 CB 1.591 32 residues pruned to eliminate duplicates Z: 34 46.262 2.186 0.798 0.785 0.970 0.667 CB 1.644 34 residues pruned to eliminate duplicates Z: 49 39.379 2.053 0.609 0.797 0.917 0.625 CB 1.447 49 residues pruned to eliminate duplicates Z: 45 38.036 2.095 0.723 0.779 0.864 0.455 CB 1.438 45 residues pruned to eliminate duplicates Z: 22 30.240 2.083 0.903 0.814 0.905 0.190 CB 1.401 22 residues pruned to eliminate duplicates Z: 35 41.987 2.125 0.868 0.768 0.912 0.588 CB 1.569 35 residues pruned to eliminate duplicates Z: 34 43.819 2.185 0.863 0.791 0.909 0.424 CB 1.597 34 residues pruned to eliminate duplicates Z: 34 41.105 2.169 0.873 0.782 0.879 0.455 CB 1.562 34 residues pruned to eliminate duplicates Z: 48 40.533 2.100 0.704 0.810 0.915 0.574 CB 1.379 48 residues pruned to eliminate duplicates Z: 34 36.864 2.151 0.710 0.808 0.879 0.394 CB 1.517 34 residues pruned to eliminate duplicates Z: 33 45.958 2.188 0.895 0.816 0.938 0.406 CB 1.588 33 residues pruned to eliminate duplicates Z: 25 34.698 2.173 0.824 0.815 0.917 0.500 CB 1.481 25 residues pruned to eliminate duplicates Z: 33 39.699 2.226 0.752 0.812 0.875 0.375 CB 1.568 33 residues pruned to eliminate duplicates Z: 34 37.663 2.185 0.795 0.784 0.848 0.424 CB 1.535 34 residues pruned to eliminate duplicates Z: 34 43.535 2.193 0.852 0.786 0.909 0.545 CB 1.595 34 residues pruned to eliminate duplicates Z: 21 33.696 2.269 0.783 0.781 0.950 0.550 CB 1.530 21 residues pruned to eliminate duplicates Z: 34 44.403 2.163 0.951 0.793 0.879 0.576 CB 1.612 34 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 150 CC for partial structure against native data = 28.46 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.473, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.621, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.800 for dens.mod. cycle 10 TimeTaking 58.18