null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:34:58 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: ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.ins Phases from ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.phi Native data from ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.hkl Listing output to ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.lst Phases output to ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.phs Poly-Ala trace output to ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 26455 Reflections read from file ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.phi 26455 Reflections read from file ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.hkl 26455 Unique data, highest resolution = 1.852 Angstroms Anisotropic scaling: intensities multiplied by 0.000344h^2 +0.000009k^2 -0.000074l^2 +0.000000kl +0.000000hl +0.000000hk 50 Reflections with d > 2.052 and 0 in range 2.052 > d > 1.852 added Density sharpening factor set to 0.97 Fourier grid = 128 x 128 x 38 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|> = 0.746 = 0.300, Contrast = 0.449, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.671, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.693, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1319 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 28.000 2.020 0.842 0.880 1.000 0.733 CB 1.408 B: 12 21.044 1.919 0.826 0.793 0.909 0.636 CA 1.540 11 residues pruned to eliminate duplicates C: 17 33.292 2.113 1.004 0.883 1.000 0.750 CB 1.422 D: 16 28.772 2.016 0.906 0.829 0.933 0.800 CB 1.559 15 residues pruned to eliminate duplicates E: 17 27.199 2.085 0.931 0.856 0.938 0.812 CB 1.329 17 residues pruned to eliminate duplicates F: 20 40.913 2.221 1.115 0.829 0.947 0.789 CA 1.587 G: 19 45.881 2.253 1.220 0.844 1.000 0.778 CB 1.609 20 residues pruned to eliminate duplicates H: 17 32.168 2.097 0.859 0.819 0.938 0.688 CB 1.669 18 residues pruned to eliminate duplicates I: 16 25.214 2.150 0.742 0.825 0.933 0.600 CB 1.406 16 residues pruned to eliminate duplicates J: 19 40.158 2.229 0.988 0.917 0.944 0.667 CB 1.596 19 residues pruned to eliminate duplicates K: 9 24.046 2.170 0.919 0.850 1.000 0.625 CB 1.512 9 residues pruned to eliminate duplicates L: 18 45.007 2.128 1.312 0.938 1.000 1.000 CB 1.543 M: 20 40.020 2.184 0.981 0.862 0.947 0.737 CA 1.645 20 residues pruned to eliminate duplicates N: 16 26.883 2.049 0.729 0.861 1.000 0.733 CB 1.440 16 residues pruned to eliminate duplicates O: 17 23.596 2.132 0.437 0.871 0.938 0.875 CB 1.498 17 residues pruned to eliminate duplicates P: 18 33.077 2.046 1.066 0.793 1.000 0.647 CB 1.468 18 residues pruned to eliminate duplicates Q: 18 43.468 2.209 1.370 0.952 0.941 0.941 CB 1.474 18 residues pruned to eliminate duplicates R: 17 28.265 2.172 0.747 0.790 0.875 0.625 CA 1.650 17 residues pruned to eliminate duplicates S: 19 47.935 2.245 1.437 0.854 1.000 0.778 CB 1.525 19 residues pruned to eliminate duplicates T: 18 28.004 2.079 0.723 0.859 0.941 0.706 CB 1.482 18 residues pruned to eliminate duplicates U: 17 31.213 2.115 0.859 0.798 0.938 0.750 CB 1.631 17 residues pruned to eliminate duplicates V: 20 37.366 2.180 1.233 0.833 0.947 0.579 CB 1.394 W: 110 66.530 2.119 0.937 0.626 0.972 0.716 CB 1.418 36 residues pruned to eliminate duplicates X: 10 21.348 1.898 0.972 0.782 1.000 0.778 CA 1.483 10 residues pruned to eliminate duplicates Y: 60 56.649 2.240 0.979 0.650 0.949 0.678 CB 1.524 62 residues pruned to eliminate duplicates Z: 21 30.809 2.014 0.829 0.881 0.950 0.800 CB 1.426 20 residues pruned to eliminate duplicates Z: 112 67.849 2.186 1.046 0.587 0.928 0.622 CB 1.428 56 residues pruned to eliminate duplicates Z: 19 35.829 2.211 1.199 0.822 1.000 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 8 14.219 2.018 1.339 0.593 0.857 0.714 CB 1.216 8 residues pruned to eliminate duplicates Z: 20 38.149 2.197 0.953 0.856 0.947 0.632 CA 1.589 20 residues pruned to eliminate duplicates Z: 37 46.209 2.170 1.222 0.618 0.972 0.667 CB 1.469 37 residues pruned to eliminate duplicates Z: 17 31.099 2.026 1.115 0.805 0.875 0.500 CB 1.589 17 residues pruned to eliminate duplicates Z: 22 41.317 2.122 1.192 0.848 0.952 0.667 CB 1.510 25 residues pruned to eliminate duplicates Z: 20 40.971 2.236 1.349 0.831 0.895 0.684 CB 1.503 20 residues pruned to eliminate duplicates Z: 49 34.497 1.979 0.844 0.592 0.958 0.646 CB 1.303 49 residues pruned to eliminate duplicates Z: 10 18.608 2.147 0.752 0.877 0.889 0.889 CB 1.347 Z: 19 47.930 2.258 1.398 0.890 0.944 0.611 CB 1.589 24 residues pruned to eliminate duplicates Z: 61 58.705 2.212 1.048 0.646 0.950 0.633 CB 1.536 61 residues pruned to eliminate duplicates Z: 19 43.319 2.212 1.026 0.898 1.000 0.889 CB 1.630 19 residues pruned to eliminate duplicates Z: 18 48.256 2.209 1.483 0.939 0.941 0.941 CB 1.575 18 residues pruned to eliminate duplicates Z: 62 55.901 2.198 1.023 0.640 0.951 0.639 CB 1.485 62 residues pruned to eliminate duplicates Z: 16 28.553 2.169 0.782 0.865 1.000 0.933 CB 1.397 16 residues pruned to eliminate duplicates Z: 45 39.287 2.146 1.072 0.527 0.932 0.659 CB 1.392 45 residues pruned to eliminate duplicates Z: 16 34.018 2.268 0.872 0.813 0.933 0.800 CB 1.688 16 residues pruned to eliminate duplicates Z: 10 19.753 1.862 0.819 0.798 1.000 0.667 CA 1.498 10 residues pruned to eliminate duplicates Z: 68 53.559 2.120 1.043 0.607 0.955 0.522 CB 1.429 68 residues pruned to eliminate duplicates Z: 16 29.348 2.171 0.723 0.868 1.000 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 20 40.781 2.214 1.132 0.852 1.000 0.684 CB 1.466 20 residues pruned to eliminate duplicates Z: 18 30.302 1.903 0.921 0.949 1.000 0.647 CB 1.387 18 residues pruned to eliminate duplicates Z: 78 54.565 2.169 1.050 0.547 0.935 0.649 CB 1.429 78 residues pruned to eliminate duplicates Z: 35 45.668 2.184 1.139 0.588 0.941 0.676 CB 1.637 35 residues pruned to eliminate duplicates Z: 9 17.526 2.179 0.457 0.909 1.000 0.875 CB 1.385 10 residues pruned to eliminate duplicates Z: 20 33.536 2.199 0.771 0.834 1.000 0.947 CB 1.481 20 residues pruned to eliminate duplicates Z: 51 38.342 2.199 0.846 0.543 0.940 0.640 CB 1.363 51 residues pruned to eliminate duplicates Z: 18 28.768 2.093 0.737 0.787 1.000 0.824 CA 1.492 18 residues pruned to eliminate duplicates Z: 19 47.318 2.137 1.403 0.932 1.000 0.889 CB 1.517 18 residues pruned to eliminate duplicates Z: 74 63.007 2.237 1.107 0.597 0.973 0.616 CB 1.466 75 residues pruned to eliminate duplicates Z: 34 43.846 2.222 0.976 0.630 0.970 0.788 CB 1.586 34 residues pruned to eliminate duplicates Z: 13 16.714 1.880 1.111 0.625 0.833 0.750 CB 1.297 13 residues pruned to eliminate duplicates Z: 15 27.932 2.080 0.900 0.860 1.000 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 18 32.858 1.884 1.096 0.954 1.000 0.765 CB 1.388 19 residues pruned to eliminate duplicates Z: 73 61.304 2.208 1.100 0.607 0.972 0.694 CB 1.449 71 residues pruned to eliminate duplicates Z: 18 50.722 2.321 1.336 0.890 1.000 0.882 CB 1.632 18 residues pruned to eliminate duplicates Z: 19 44.819 2.251 1.135 0.895 1.000 0.667 CB 1.576 19 residues pruned to eliminate duplicates Z: 19 43.448 2.282 1.335 0.848 1.000 0.778 CB 1.425 19 residues pruned to eliminate duplicates Z: 17 24.743 2.162 0.566 0.784 0.938 0.750 CB 1.519 17 residues pruned to eliminate duplicates Z: 19 25.999 1.828 0.887 0.927 0.944 0.778 CB 1.318 19 residues pruned to eliminate duplicates Z: 27 30.235 2.156 1.055 0.523 0.962 0.654 CB 1.361 27 residues pruned to eliminate duplicates Z: 18 30.199 2.047 0.696 0.801 1.000 0.824 CA 1.621 18 residues pruned to eliminate duplicates Z: 60 48.902 2.131 0.970 0.605 0.949 0.695 CB 1.446 61 residues pruned to eliminate duplicates Z: 18 44.014 2.214 1.283 0.949 0.941 0.765 CB 1.549 18 residues pruned to eliminate duplicates Z: 18 45.149 2.334 1.322 0.857 1.000 0.706 CB 1.489 18 residues pruned to eliminate duplicates Z: 19 30.506 2.141 0.554 0.948 1.000 0.944 CB 1.492 19 residues pruned to eliminate duplicates Z: 10 16.071 2.128 0.551 0.820 0.889 0.444 CA 1.384 10 residues pruned to eliminate duplicates Z: 19 29.702 2.001 0.879 0.775 0.944 0.667 CA 1.547 19 residues pruned to eliminate duplicates Z: 16 36.983 2.126 1.089 0.809 1.000 0.733 CB 1.642 16 residues pruned to eliminate duplicates Z: 58 50.226 2.142 0.971 0.588 0.947 0.719 CB 1.528 58 residues pruned to eliminate duplicates Z: 19 38.849 2.242 1.009 0.856 1.000 0.944 CB 1.499 19 residues pruned to eliminate duplicates Z: 38 45.986 2.134 1.061 0.613 0.973 0.676 CB 1.587 30 residues pruned to eliminate duplicates Z: 20 37.570 2.195 0.943 0.838 1.000 0.789 CB 1.511 20 residues pruned to eliminate duplicates Z: 37 37.317 2.141 0.998 0.547 0.944 0.694 CB 1.471 37 residues pruned to eliminate duplicates Z: 20 37.328 2.094 1.509 0.818 0.895 0.474 CB 1.382 20 residues pruned to eliminate duplicates Z: 49 33.331 1.981 0.786 0.588 0.938 0.646 CB 1.332 48 residues pruned to eliminate duplicates Z: 21 21.373 2.055 0.781 0.453 1.000 0.650 CB 1.370 21 residues pruned to eliminate duplicates Z: 39 36.364 2.084 1.044 0.547 0.921 0.632 CB 1.436 39 residues pruned to eliminate duplicates Z: 60 46.089 2.151 0.941 0.579 0.932 0.627 CB 1.428 60 residues pruned to eliminate duplicates Z: 15 28.445 2.188 1.068 0.673 0.929 0.714 CA 1.543 15 residues pruned to eliminate duplicates Z: 18 38.311 2.182 1.172 0.951 0.941 0.765 CB 1.435 18 residues pruned to eliminate duplicates Z: 10 21.132 1.925 0.799 0.811 1.000 0.778 CB 1.552 10 residues pruned to eliminate duplicates Z: 18 38.914 2.227 1.245 0.899 0.941 0.588 CB 1.433 18 residues pruned to eliminate duplicates Z: 20 27.341 1.894 0.969 0.857 0.947 0.789 CB 1.308 20 residues pruned to eliminate duplicates Z: 40 38.142 2.064 1.052 0.519 0.949 0.641 CB 1.492 40 residues pruned to eliminate duplicates Z: 11 11.838 1.720 0.827 0.491 1.000 0.400 CB 1.203 11 residues pruned to eliminate duplicates Z: 18 32.473 1.914 0.973 0.957 1.000 0.824 CB 1.431 18 residues pruned to eliminate duplicates Z: 53 42.108 2.086 1.036 0.559 0.942 0.673 CB 1.377 53 residues pruned to eliminate duplicates Z: 36 45.488 2.203 1.031 0.631 0.971 0.714 CB 1.564 36 residues pruned to eliminate duplicates Z: 19 42.235 2.259 1.371 0.844 0.944 0.500 CB 1.464 19 residues pruned to eliminate duplicates Z: 17 28.024 2.126 0.666 0.823 1.000 0.812 CB 1.495 17 residues pruned to eliminate duplicates Z: 58 48.341 2.172 0.945 0.592 0.965 0.596 CB 1.439 58 residues pruned to eliminate duplicates Z: 18 28.916 1.913 0.879 0.950 1.000 0.941 CB 1.345 18 residues pruned to eliminate duplicates Z: 19 39.373 2.264 1.142 0.836 1.000 0.611 CB 1.433 19 residues pruned to eliminate duplicates Z: 9 8.562 1.811 0.569 0.527 0.875 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 61 37.539 2.010 0.958 0.518 0.867 0.617 CB 1.397 51 residues pruned to eliminate duplicates Z: 38 39.798 2.123 1.137 0.596 0.946 0.730 CB 1.391 38 residues pruned to eliminate duplicates Z: 84 60.038 2.157 1.059 0.609 0.952 0.578 CB 1.406 84 residues pruned to eliminate duplicates Z: 46 38.653 2.081 0.972 0.573 0.933 0.644 CB 1.402 41 residues pruned to eliminate duplicates Z: 63 61.423 2.197 1.066 0.650 0.968 0.677 CB 1.544 74 residues pruned to eliminate duplicates Z: 36 31.067 1.904 0.818 0.698 1.000 0.543 CB 1.266 36 residues pruned to eliminate duplicates Z: 58 47.087 2.145 0.917 0.622 0.930 0.649 CB 1.454 58 residues pruned to eliminate duplicates Z: 109 58.199 2.100 0.863 0.613 0.944 0.676 CB 1.362 109 residues pruned to eliminate duplicates Z: 63 52.770 2.150 0.997 0.597 0.935 0.694 CB 1.521 63 residues pruned to eliminate duplicates Z: 6 2.772 1.527 -0.021 0.339 0.800 0.600 N 1.235 Z: 9 14.693 2.099 0.335 0.899 1.000 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 63 61.018 2.174 1.049 0.659 0.968 0.742 CB 1.551 63 residues pruned to eliminate duplicates Z: 18 28.810 1.881 0.892 0.954 1.000 0.706 CB 1.350 18 residues pruned to eliminate duplicates Z: 14 12.748 2.006 0.831 0.372 0.846 0.308 CB 1.305 14 residues pruned to eliminate duplicates Z: 68 54.561 2.171 0.981 0.639 0.940 0.746 CB 1.447 68 residues pruned to eliminate duplicates Z: 38 31.201 2.099 0.994 0.531 0.865 0.676 CB 1.375 38 residues pruned to eliminate duplicates Z: 31 39.738 2.088 1.174 0.682 0.933 0.700 CB 1.448 31 residues pruned to eliminate duplicates Z: 18 40.598 2.267 1.135 0.850 1.000 0.706 CB 1.506 18 residues pruned to eliminate duplicates Z: 47 43.481 2.074 1.029 0.657 0.935 0.652 CB 1.408 44 residues pruned to eliminate duplicates Z: 38 43.604 2.072 1.059 0.666 0.973 0.622 CB 1.482 38 residues pruned to eliminate duplicates Z: 20 39.262 2.160 1.207 0.848 1.000 0.632 CB 1.402 20 residues pruned to eliminate duplicates Z: 49 33.848 1.968 0.886 0.595 0.958 0.562 CB 1.254 49 residues pruned to eliminate duplicates Z: 40 37.043 2.172 0.970 0.597 0.949 0.590 CB 1.332 40 residues pruned to eliminate duplicates Z: 7 9.468 1.595 1.009 0.733 1.000 1.000 CA 0.978 7 residues pruned to eliminate duplicates Z: 20 39.460 2.206 1.174 0.852 0.947 0.789 CB 1.474 20 residues pruned to eliminate duplicates Z: 43 34.721 2.069 0.976 0.519 0.905 0.690 CB 1.422 44 residues pruned to eliminate duplicates Z: 51 48.133 2.125 1.043 0.634 0.940 0.600 CB 1.471 10 residues pruned to eliminate duplicates Z: 15 34.357 2.286 0.830 0.847 1.000 0.714 CB 1.629 15 residues pruned to eliminate duplicates Z: 17 36.883 2.149 0.870 0.949 1.000 0.938 CB 1.583 17 residues pruned to eliminate duplicates Z: 36 41.970 2.155 0.995 0.646 0.943 0.686 CB 1.527 36 residues pruned to eliminate duplicates Z: 10 10.834 1.964 0.549 0.473 0.889 0.333 CA 1.373 10 residues pruned to eliminate duplicates Z: 19 26.792 1.816 0.729 0.950 1.000 0.944 CB 1.387 19 residues pruned to eliminate duplicates Z: 17 30.886 2.149 0.910 0.785 0.875 0.688 CA 1.672 17 residues pruned to eliminate duplicates Z: 58 52.354 2.181 0.997 0.639 0.965 0.772 CB 1.449 51 residues pruned to eliminate duplicates Z: 22 17.827 2.038 0.816 0.360 0.905 0.571 CB 1.352 22 residues pruned to eliminate duplicates Z: 105 66.974 2.152 1.025 0.606 0.942 0.606 CB 1.446 200 residues pruned to eliminate duplicates Z: 53 37.584 2.064 0.962 0.581 0.923 0.577 CB 1.290 53 residues pruned to eliminate duplicates Z: 17 29.429 1.961 0.768 0.950 1.000 1.000 CB 1.464 Z: 36 47.643 2.181 1.083 0.642 1.000 0.714 CB 1.552 36 residues pruned to eliminate duplicates Z: 16 33.808 2.179 0.796 0.821 1.000 0.800 CA 1.689 16 residues pruned to eliminate duplicates Z: 49 33.079 1.949 0.877 0.571 0.958 0.604 CB 1.272 49 residues pruned to eliminate duplicates Z: 19 47.101 2.153 1.515 0.921 0.944 0.722 CB 1.528 19 residues pruned to eliminate duplicates Z: 18 41.333 2.149 1.330 0.944 1.000 0.529 CB 1.387 18 residues pruned to eliminate duplicates Z: 31 42.511 2.071 1.251 0.770 0.967 0.667 CB 1.356 31 residues pruned to eliminate duplicates Z: 6 2.849 1.532 0.390 0.271 0.800 0.600 CB 0.970 Z: 17 29.758 1.964 0.823 0.955 1.000 1.000 CB 1.428 17 residues pruned to eliminate duplicates Z: 121 74.355 2.204 0.996 0.582 0.942 0.633 CB 1.515 120 residues pruned to eliminate duplicates Z: 16 29.036 2.091 0.667 0.830 1.000 0.733 CA 1.617 16 residues pruned to eliminate duplicates Z: 37 39.935 2.110 0.908 0.611 0.972 0.722 CB 1.532 37 residues pruned to eliminate duplicates 6 1.527 1.300 0.834 0.361 0.600 0.400 CB 0.554 ? Z: 20 40.009 2.205 1.211 0.875 0.947 0.684 CB 1.445 20 residues pruned to eliminate duplicates Z: 10 4.461 1.709 0.310 0.324 0.778 0.444 CB 1.037 Z: 18 31.733 1.905 0.908 0.938 1.000 0.941 CB 1.473 17 residues pruned to eliminate duplicates Z: 7 3.280 1.295 0.640 0.673 0.667 0.500 CB 0.806 7 residues pruned to eliminate duplicates Z: 20 33.255 2.168 0.913 0.832 0.947 0.526 CB 1.458 20 residues pruned to eliminate duplicates Z: 18 29.034 1.943 0.890 0.876 1.000 0.765 CB 1.394 18 residues pruned to eliminate duplicates Z: 21 18.228 2.179 0.796 0.352 0.900 0.500 CB 1.359 21 residues pruned to eliminate duplicates Z: 44 38.314 2.169 0.985 0.530 0.930 0.605 CB 1.416 44 residues pruned to eliminate duplicates Z: 17 33.905 1.980 1.132 0.953 1.000 0.812 CB 1.382 18 residues pruned to eliminate duplicates Z: 9 23.312 2.196 0.827 0.916 1.000 0.875 CB 1.451 10 residues pruned to eliminate duplicates Z: 36 38.806 2.103 1.099 0.579 0.943 0.743 CB 1.460 36 residues pruned to eliminate duplicates Z: 26 27.370 1.882 0.934 0.777 1.000 0.600 CB 1.178 21 residues pruned to eliminate duplicates Z: 21 44.069 2.176 1.246 0.865 0.950 0.850 CB 1.555 21 residues pruned to eliminate duplicates Z: 10 8.976 1.794 0.513 0.454 0.889 0.667 CA 1.300 10 residues pruned to eliminate duplicates Z: 9 13.554 2.094 0.253 0.876 1.000 0.875 CB 1.328 9 residues pruned to eliminate duplicates Z: 17 25.270 1.924 0.657 0.931 1.000 0.875 CB 1.385 17 residues pruned to eliminate duplicates Z: 61 43.675 2.124 0.914 0.572 0.900 0.650 CB 1.437 61 residues pruned to eliminate duplicates Z: 9 16.744 2.012 0.954 0.808 0.875 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 19 42.920 2.157 1.075 0.961 1.000 1.000 CB 1.547 19 residues pruned to eliminate duplicates Z: 21 36.493 2.095 1.244 0.838 0.950 0.550 CB 1.365 21 residues pruned to eliminate duplicates Z: 24 24.314 2.134 0.749 0.471 0.957 0.652 CB 1.462 24 residues pruned to eliminate duplicates Z: 17 31.440 1.951 1.004 0.948 1.000 0.875 CB 1.389 17 residues pruned to eliminate duplicates Z: 55 44.818 2.114 1.029 0.637 0.889 0.556 CB 1.407 55 residues pruned to eliminate duplicates Z: 17 41.997 2.345 0.922 0.917 1.000 0.875 CB 1.644 17 residues pruned to eliminate duplicates Z: 19 29.578 1.844 1.023 0.947 1.000 0.611 CB 1.292 19 residues pruned to eliminate duplicates Z: 7 17.913 1.932 0.776 0.892 1.000 1.000 CB 1.531 7 residues pruned to eliminate duplicates Z: 17 29.623 1.914 1.044 0.948 1.000 0.750 CB 1.307 17 residues pruned to eliminate duplicates Z: 7 9.509 1.534 0.956 0.755 1.000 0.667 CA 1.031 7 residues pruned to eliminate duplicates Z: 11 4.113 1.650 0.372 0.245 0.800 0.300 CB 0.964 11 residues pruned to eliminate duplicates Z: 6 4.572 1.731 0.540 0.299 1.000 0.600 CB 0.960 Z: 9 14.030 1.909 0.545 0.736 1.000 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 12 5.216 1.705 0.327 0.262 0.727 0.364 CB 1.255 12 residues pruned to eliminate duplicates Z: 35 40.295 2.121 1.031 0.635 0.971 0.765 CB 1.456 35 residues pruned to eliminate duplicates Z: 37 34.398 2.047 0.926 0.584 0.944 0.722 CB 1.421 37 residues pruned to eliminate duplicates Z: 17 25.621 2.079 0.725 0.800 0.938 0.812 CB 1.466 17 residues pruned to eliminate duplicates Z: 38 34.900 2.087 0.870 0.549 0.946 0.703 CB 1.481 38 residues pruned to eliminate duplicates Z: 65 49.957 2.146 0.935 0.616 0.953 0.703 CB 1.414 65 residues pruned to eliminate duplicates Z: 12 26.543 2.095 0.858 0.845 1.000 0.636 CA 1.529 12 residues pruned to eliminate duplicates Z: 37 39.052 2.148 1.060 0.563 0.944 0.611 CB 1.464 37 residues pruned to eliminate duplicates Z: 41 35.670 2.063 1.024 0.533 0.975 0.700 CB 1.341 41 residues pruned to eliminate duplicates Z: 18 32.582 1.892 1.153 0.961 1.000 0.765 CB 1.328 18 residues pruned to eliminate duplicates Z: 17 32.138 1.950 1.081 0.952 1.000 0.625 CB 1.363 17 residues pruned to eliminate duplicates Z: 6 5.143 1.474 0.904 0.445 1.000 0.600 CA 0.867 6 residues pruned to eliminate duplicates Z: 18 35.390 2.164 0.940 0.844 1.000 0.824 CB 1.522 18 residues pruned to eliminate duplicates Z: 16 35.488 2.171 1.118 0.796 0.933 0.733 CB 1.647 16 residues pruned to eliminate duplicates Z: 17 46.057 2.194 1.457 0.955 1.000 0.625 CB 1.468 17 residues pruned to eliminate duplicates Z: 6 3.201 1.541 0.010 0.474 0.800 0.800 CA 1.181 6 residues pruned to eliminate duplicates Z: 20 18.030 1.875 0.673 0.571 0.895 0.579 CB 1.376 20 residues pruned to eliminate duplicates Z: 7 3.109 1.352 0.401 0.332 0.833 0.500 CB 0.966 Z: 61 51.246 2.185 0.975 0.604 0.917 0.667 CB 1.514 61 residues pruned to eliminate duplicates Z: 63 45.449 2.153 0.984 0.508 0.887 0.581 CB 1.512 63 residues pruned to eliminate duplicates Z: 47 51.744 2.119 1.248 0.658 0.935 0.761 CB 1.479 47 residues pruned to eliminate duplicates Z: 19 43.423 2.244 1.149 0.913 1.000 0.889 CB 1.502 19 residues pruned to eliminate duplicates Z: 16 16.765 1.779 0.785 0.586 1.000 0.800 CB 1.255 16 residues pruned to eliminate duplicates Z: 7 14.939 1.951 0.596 0.884 1.000 0.833 CB 1.415 7 residues pruned to eliminate duplicates Z: 42 40.108 2.123 1.019 0.581 0.902 0.659 CB 1.499 42 residues pruned to eliminate duplicates Z: 13 3.094 1.538 0.050 0.289 0.583 0.333 N 1.200 6 residues pruned to eliminate duplicates Z: 28 17.689 1.997 0.701 0.355 0.926 0.593 CB 1.265 28 residues pruned to eliminate duplicates Z: 18 36.016 2.153 1.056 0.905 0.941 0.882 CB 1.493 18 residues pruned to eliminate duplicates Z: 20 32.426 1.879 1.116 0.910 1.000 0.737 CB 1.327 20 residues pruned to eliminate duplicates Z: 12 23.912 2.100 1.007 0.891 0.818 0.727 CB 1.504 12 residues pruned to eliminate duplicates Z: 23 25.188 2.052 0.897 0.590 0.909 0.727 CB 1.393 23 residues pruned to eliminate duplicates Z: 18 26.098 1.874 0.744 0.944 1.000 0.824 CB 1.340 18 residues pruned to eliminate duplicates Z: 18 31.253 1.890 0.957 0.921 1.000 0.882 CB 1.442 18 residues pruned to eliminate duplicates Z: 17 30.052 1.927 0.888 0.950 1.000 0.938 CB 1.424 17 residues pruned to eliminate duplicates Z: 7 5.247 1.692 0.278 0.503 0.833 0.333 O 1.185 Z: 17 27.300 1.924 0.769 0.933 1.000 0.875 CB 1.399 17 residues pruned to eliminate duplicates Z: 9 3.801 1.319 0.469 0.370 0.875 0.250 CB 0.911 9 residues pruned to eliminate duplicates Z: 9 7.248 1.654 0.547 0.497 0.875 0.500 CA 1.148 9 residues pruned to eliminate duplicates Z: 59 38.420 2.059 0.844 0.566 0.879 0.603 CB 1.417 59 residues pruned to eliminate duplicates Z: 23 9.210 1.686 0.507 0.336 0.864 0.591 CB 1.071 23 residues pruned to eliminate duplicates Z: 15 10.207 1.964 0.211 0.468 0.929 0.571 CB 1.277 15 residues pruned to eliminate duplicates Z: 7 4.349 1.675 0.807 0.133 0.833 0.167 CB 1.113 7 residues pruned to eliminate duplicates Z: 22 36.278 2.125 1.228 0.849 0.857 0.429 CB 1.447 22 residues pruned to eliminate duplicates Z: 12 11.164 1.914 0.619 0.638 0.818 0.727 CB 1.167 12 residues pruned to eliminate duplicates Z: 19 33.586 2.107 1.047 0.846 1.000 0.500 CB 1.364 19 residues pruned to eliminate duplicates Z: 16 27.911 2.117 0.773 0.792 0.933 0.733 CB 1.593 16 residues pruned to eliminate duplicates Z: 63 42.845 2.069 0.953 0.577 0.935 0.548 CB 1.336 63 residues pruned to eliminate duplicates Z: 46 43.032 2.137 1.114 0.565 0.956 0.711 CB 1.395 46 residues pruned to eliminate duplicates Z: 9 4.218 1.616 0.500 0.181 1.000 0.500 CB 0.904 9 residues pruned to eliminate duplicates Z: 16 7.042 1.820 0.526 0.246 0.733 0.533 CB 1.197 16 residues pruned to eliminate duplicates Z: 24 23.788 2.081 0.828 0.517 0.870 0.696 CB 1.474 31 residues pruned to eliminate duplicates Z: 49 32.675 1.954 0.933 0.612 0.917 0.625 CB 1.225 49 residues pruned to eliminate duplicates Z: 24 14.494 2.041 0.693 0.349 0.826 0.435 CB 1.247 24 residues pruned to eliminate duplicates Z: 37 42.384 2.134 1.112 0.587 0.972 0.833 CB 1.483 37 residues pruned to eliminate duplicates Z: 12 17.909 2.053 0.787 0.742 0.727 0.545 CB 1.630 12 residues pruned to eliminate duplicates 219 residues left after pruning, divided into chains as follows: A: 189 B: 30 CC for partial structure against native data = 40.59 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.455, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.648, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1416 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.908 2.116 0.545 0.841 0.933 0.600 CB 1.697 B: 18 26.868 2.050 0.711 0.875 0.941 0.706 CB 1.435 C: 19 49.890 2.342 1.172 0.855 1.000 0.722 CB 1.707 D: 20 49.599 2.275 1.256 0.868 1.000 0.737 CA 1.621 19 residues pruned to eliminate duplicates E: 20 42.926 2.275 1.184 0.829 0.947 0.684 CB 1.574 F: 19 42.029 2.336 1.120 0.852 0.944 0.722 CB 1.566 19 residues pruned to eliminate duplicates G: 10 21.824 2.193 0.918 0.838 0.889 0.556 CB 1.454 H: 18 33.400 2.195 0.729 0.820 0.941 0.824 CA 1.718 18 residues pruned to eliminate duplicates I: 18 35.218 2.219 0.699 0.839 0.941 0.824 CB 1.798 18 residues pruned to eliminate duplicates J: 20 39.200 2.252 1.171 0.802 0.947 0.684 CB 1.491 20 residues pruned to eliminate duplicates K: 16 29.907 2.128 0.784 0.794 0.933 0.733 CB 1.684 16 residues pruned to eliminate duplicates L: 19 51.885 2.348 1.260 0.851 1.000 0.833 CB 1.706 19 residues pruned to eliminate duplicates M: 19 45.445 2.324 1.161 0.842 1.000 0.722 CB 1.590 19 residues pruned to eliminate duplicates N: 17 29.287 2.155 0.823 0.814 0.938 0.500 CB 1.513 17 residues pruned to eliminate duplicates O: 22 45.777 2.222 1.268 0.861 0.952 0.667 CB 1.529 P: 18 29.326 2.011 0.807 0.814 1.000 0.824 CA 1.490 18 residues pruned to eliminate duplicates Q: 16 34.225 2.322 0.568 0.852 1.000 0.867 CB 1.796 16 residues pruned to eliminate duplicates R: 19 36.078 2.334 0.721 0.823 1.000 0.778 CB 1.600 19 residues pruned to eliminate duplicates S: 18 53.915 2.368 1.332 0.864 1.000 0.765 CB 1.736 19 residues pruned to eliminate duplicates T: 19 50.992 2.320 1.284 0.842 1.000 0.778 CB 1.690 19 residues pruned to eliminate duplicates U: 20 45.044 2.257 1.123 0.846 1.000 0.737 CB 1.603 20 residues pruned to eliminate duplicates V: 20 38.239 2.252 1.084 0.812 0.947 0.737 CB 1.503 20 residues pruned to eliminate duplicates W: 20 41.202 2.297 0.913 0.853 0.947 0.684 CA 1.679 20 residues pruned to eliminate duplicates X: 17 51.553 2.445 1.232 0.879 1.000 0.812 CB 1.712 17 residues pruned to eliminate duplicates Y: 17 31.059 2.078 0.923 0.822 0.875 0.688 CB 1.679 17 residues pruned to eliminate duplicates Z: 16 35.503 2.289 0.838 0.865 1.000 0.800 CB 1.596 16 residues pruned to eliminate duplicates Z: 17 36.324 2.213 0.785 0.840 1.000 0.938 CB 1.716 17 residues pruned to eliminate duplicates Z: 19 36.962 2.279 1.197 0.853 0.889 0.833 CB 1.447 19 residues pruned to eliminate duplicates Z: 18 47.195 2.401 0.962 0.878 1.000 0.882 CB 1.763 18 residues pruned to eliminate duplicates Z: 19 46.280 2.334 1.012 0.859 1.000 0.667 CB 1.709 19 residues pruned to eliminate duplicates Z: 6 18.755 2.200 0.639 0.853 1.000 1.000 CB 1.720 6 residues pruned to eliminate duplicates Z: 12 6.008 1.849 0.739 0.299 0.727 0.364 CB 0.970 Z: 20 37.732 2.118 1.078 0.882 0.947 0.842 CB 1.502 20 residues pruned to eliminate duplicates Z: 17 36.864 2.095 1.089 0.827 0.938 0.812 CA 1.693 16 residues pruned to eliminate duplicates Z: 18 30.304 2.154 0.651 0.814 0.941 0.706 CB 1.672 18 residues pruned to eliminate duplicates Z: 7 22.924 2.087 1.088 0.884 1.000 1.000 CB 1.551 7 residues pruned to eliminate duplicates Z: 38 40.595 2.298 0.804 0.577 0.946 0.568 CB 1.581 30 residues pruned to eliminate duplicates Z: 15 35.065 2.359 0.609 0.862 1.000 0.643 CB 1.813 15 residues pruned to eliminate duplicates Z: 19 41.721 2.314 1.004 0.873 1.000 0.778 CB 1.545 19 residues pruned to eliminate duplicates Z: 20 46.392 2.238 1.133 0.815 1.000 0.789 CA 1.694 20 residues pruned to eliminate duplicates Z: 20 40.678 2.185 1.327 0.877 0.947 0.632 CB 1.407 20 residues pruned to eliminate duplicates Z: 18 34.019 1.934 0.913 0.955 1.000 0.824 CA 1.532 Z: 36 39.597 2.210 0.969 0.543 0.914 0.686 CA 1.612 24 residues pruned to eliminate duplicates Z: 44 47.174 2.238 0.962 0.585 0.930 0.605 CB 1.623 34 residues pruned to eliminate duplicates Z: 18 31.381 1.948 0.772 0.943 1.000 0.706 CB 1.527 18 residues pruned to eliminate duplicates Z: 20 47.748 2.293 1.197 0.849 1.000 0.684 CA 1.612 20 residues pruned to eliminate duplicates Z: 19 41.612 2.346 0.974 0.839 1.000 0.833 CB 1.583 19 residues pruned to eliminate duplicates Z: 19 37.447 2.308 0.929 0.830 0.944 0.667 CB 1.578 19 residues pruned to eliminate duplicates Z: 15 29.868 2.209 0.682 0.778 0.929 0.643 CA 1.811 16 residues pruned to eliminate duplicates Z: 16 33.289 2.108 0.712 0.828 1.000 0.800 CA 1.794 16 residues pruned to eliminate duplicates Z: 62 56.724 2.258 0.922 0.633 0.918 0.623 CB 1.609 53 residues pruned to eliminate duplicates Z: 18 32.571 1.950 0.791 0.952 1.000 0.706 CB 1.558 18 residues pruned to eliminate duplicates Z: 21 44.198 2.220 1.128 0.861 0.950 0.800 CB 1.617 21 residues pruned to eliminate duplicates Z: 19 36.932 2.296 0.935 0.822 1.000 0.722 CB 1.482 19 residues pruned to eliminate duplicates Z: 16 35.527 2.299 0.734 0.811 1.000 0.867 CA 1.755 16 residues pruned to eliminate duplicates Z: 20 34.933 2.157 0.805 0.928 0.947 0.947 CA 1.522 20 residues pruned to eliminate duplicates Z: 45 38.060 2.172 0.832 0.499 0.932 0.614 CB 1.549 45 residues pruned to eliminate duplicates Z: 18 48.254 2.372 1.243 0.897 0.941 0.765 CA 1.672 20 residues pruned to eliminate duplicates Z: 19 41.629 2.322 1.081 0.809 1.000 0.611 CB 1.551 19 residues pruned to eliminate duplicates Z: 11 17.086 1.922 0.595 0.770 1.000 0.700 CB 1.388 10 residues pruned to eliminate duplicates Z: 37 49.119 2.233 1.044 0.617 0.972 0.694 CB 1.652 37 residues pruned to eliminate duplicates Z: 181 95.446 2.249 0.974 0.608 0.928 0.650 CB 1.559 147 residues pruned to eliminate duplicates Z: 29 26.333 2.139 0.840 0.479 0.929 0.679 CB 1.391 29 residues pruned to eliminate duplicates Z: 18 33.048 1.949 0.846 0.959 1.000 0.765 CB 1.526 18 residues pruned to eliminate duplicates Z: 29 39.023 2.205 1.027 0.698 0.893 0.714 CB 1.542 29 residues pruned to eliminate duplicates Z: 17 35.377 2.040 0.860 0.953 1.000 0.875 CB 1.604 17 residues pruned to eliminate duplicates Z: 18 52.094 2.290 1.350 0.954 1.000 0.765 CB 1.615 18 residues pruned to eliminate duplicates Z: 18 49.417 2.259 1.272 0.933 1.000 0.824 CB 1.630 18 residues pruned to eliminate duplicates Z: 19 48.829 2.229 1.276 0.915 1.000 0.889 CB 1.603 19 residues pruned to eliminate duplicates Z: 18 55.194 2.400 1.303 0.916 1.000 0.765 CB 1.710 23 residues pruned to eliminate duplicates Z: 20 37.531 2.263 0.999 0.844 0.895 0.737 CA 1.583 20 residues pruned to eliminate duplicates Z: 21 15.494 2.048 0.863 0.342 0.800 0.650 CB 1.349 21 residues pruned to eliminate duplicates Z: 17 32.033 2.296 0.583 0.863 0.875 0.812 CB 1.848 17 residues pruned to eliminate duplicates Z: 45 30.471 2.087 0.847 0.497 0.841 0.614 CB 1.421 45 residues pruned to eliminate duplicates Z: 14 20.539 2.172 0.697 0.582 0.923 0.615 CB 1.548 14 residues pruned to eliminate duplicates Z: 16 32.737 2.127 0.717 0.854 1.000 0.867 CB 1.709 16 residues pruned to eliminate duplicates Z: 42 39.330 2.215 0.880 0.555 0.927 0.610 CB 1.508 42 residues pruned to eliminate duplicates Z: 17 30.375 2.198 0.670 0.805 0.938 0.750 CA 1.692 17 residues pruned to eliminate duplicates Z: 19 47.086 2.178 1.270 0.935 1.000 0.778 CB 1.564 19 residues pruned to eliminate duplicates Z: 9 23.757 2.256 0.854 0.882 1.000 0.625 CB 1.453 11 residues pruned to eliminate duplicates Z: 62 61.233 2.259 0.963 0.643 0.934 0.705 CB 1.655 62 residues pruned to eliminate duplicates Z: 9 22.794 2.237 0.693 0.889 1.000 0.750 CA 1.532 9 residues pruned to eliminate duplicates Z: 46 44.092 2.233 0.933 0.588 0.867 0.689 CB 1.616 46 residues pruned to eliminate duplicates Z: 14 16.867 2.002 0.892 0.611 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 18 32.361 1.955 0.812 0.955 1.000 0.882 CA 1.523 18 residues pruned to eliminate duplicates Z: 36 42.737 2.239 0.816 0.584 0.943 0.743 CA 1.738 36 residues pruned to eliminate duplicates Z: 46 43.114 2.145 1.031 0.572 0.911 0.622 CB 1.511 41 residues pruned to eliminate duplicates Z: 20 39.750 2.116 1.180 0.895 0.947 0.842 CB 1.496 20 residues pruned to eliminate duplicates Z: 53 36.664 2.162 0.806 0.516 0.885 0.519 CB 1.449 54 residues pruned to eliminate duplicates Z: 17 36.636 2.121 0.869 0.837 1.000 0.688 CA 1.729 17 residues pruned to eliminate duplicates Z: 11 11.109 2.002 0.723 0.376 0.800 0.600 CB 1.453 11 residues pruned to eliminate duplicates Z: 17 46.773 2.252 1.210 0.953 1.000 0.688 CB 1.617 22 residues pruned to eliminate duplicates Z: 6 15.749 1.776 1.003 0.864 1.000 0.800 CA 1.451 6 residues pruned to eliminate duplicates Z: 19 40.804 2.333 0.970 0.823 1.000 0.722 CB 1.581 19 residues pruned to eliminate duplicates Z: 120 71.546 2.255 0.910 0.593 0.916 0.613 CB 1.520 118 residues pruned to eliminate duplicates Z: 20 51.329 2.230 1.387 0.891 0.947 0.842 CB 1.679 20 residues pruned to eliminate duplicates Z: 62 57.159 2.225 0.932 0.627 0.934 0.672 CB 1.616 62 residues pruned to eliminate duplicates Z: 10 12.742 2.142 0.610 0.474 0.778 0.667 CA 1.625 10 residues pruned to eliminate duplicates Z: 115 67.087 2.231 0.874 0.562 0.930 0.702 CB 1.521 115 residues pruned to eliminate duplicates Z: 8 21.504 2.328 0.681 0.910 1.000 0.857 CB 1.473 8 residues pruned to eliminate duplicates Z: 42 40.106 2.186 0.914 0.548 0.878 0.732 CB 1.626 42 residues pruned to eliminate duplicates Z: 17 28.481 2.190 0.665 0.790 0.938 0.625 CA 1.615 17 residues pruned to eliminate duplicates Z: 38 37.829 2.153 1.023 0.516 0.919 0.649 CB 1.529 38 residues pruned to eliminate duplicates Z: 19 29.027 1.904 0.832 0.899 0.944 0.889 CA 1.485 19 residues pruned to eliminate duplicates Z: 75 55.891 2.178 0.922 0.591 0.932 0.595 CB 1.525 75 residues pruned to eliminate duplicates Z: 19 34.607 1.910 0.910 0.954 1.000 0.889 CA 1.538 18 residues pruned to eliminate duplicates Z: 44 38.883 2.158 0.791 0.554 0.953 0.628 CB 1.527 44 residues pruned to eliminate duplicates Z: 65 46.019 2.194 0.886 0.535 0.891 0.672 CB 1.509 65 residues pruned to eliminate duplicates Z: 16 28.727 2.055 0.712 0.866 1.000 1.000 CA 1.544 16 residues pruned to eliminate duplicates Z: 18 45.529 2.272 1.122 0.948 1.000 1.000 CB 1.582 18 residues pruned to eliminate duplicates Z: 40 42.890 2.167 0.984 0.530 0.974 0.615 CB 1.592 40 residues pruned to eliminate duplicates Z: 20 45.073 2.263 1.181 0.848 1.000 0.842 CB 1.553 20 residues pruned to eliminate duplicates Z: 23 44.787 2.159 1.144 0.853 1.000 0.818 CB 1.525 23 residues pruned to eliminate duplicates Z: 49 52.956 2.211 1.029 0.627 0.958 0.708 CB 1.577 49 residues pruned to eliminate duplicates Z: 69 43.263 2.053 0.831 0.599 0.926 0.559 CB 1.370 88 residues pruned to eliminate duplicates Z: 116 72.991 2.237 0.927 0.587 0.957 0.696 CB 1.519 116 residues pruned to eliminate duplicates Z: 18 52.536 2.257 1.535 0.927 0.941 0.588 CB 1.658 18 residues pruned to eliminate duplicates Z: 15 11.262 2.001 0.541 0.335 0.857 0.357 CB 1.363 15 residues pruned to eliminate duplicates Z: 48 32.642 1.987 0.811 0.579 0.957 0.532 CB 1.280 48 residues pruned to eliminate duplicates Z: 19 45.065 2.160 1.141 0.941 1.000 0.778 CB 1.594 19 residues pruned to eliminate duplicates Z: 63 53.507 2.279 0.955 0.576 0.919 0.645 CB 1.542 63 residues pruned to eliminate duplicates Z: 9 6.751 1.787 0.833 0.405 0.750 0.625 CB 1.074 Z: 9 26.160 2.238 1.069 0.757 1.000 0.875 CB 1.589 9 residues pruned to eliminate duplicates Z: 72 58.116 2.199 0.858 0.592 0.944 0.690 CB 1.638 72 residues pruned to eliminate duplicates Z: 19 53.752 2.222 1.494 0.920 1.000 0.722 CB 1.609 19 residues pruned to eliminate duplicates Z: 20 41.034 2.241 0.969 0.844 1.000 0.842 CB 1.587 20 residues pruned to eliminate duplicates Z: 51 53.217 2.228 1.035 0.629 0.960 0.620 CB 1.532 51 residues pruned to eliminate duplicates Z: 18 48.238 2.333 1.426 0.886 0.941 0.588 CB 1.584 18 residues pruned to eliminate duplicates Z: 36 48.443 2.233 0.982 0.603 1.000 0.743 CB 1.678 29 residues pruned to eliminate duplicates Z: 7 4.708 1.738 0.858 0.143 0.667 0.333 CA 1.387 7 residues pruned to eliminate duplicates 6 1.662 1.469 0.484 0.357 0.600 0.400 CB 0.664 ? Z: 22 33.259 2.090 0.829 0.774 1.000 0.762 CB 1.490 22 residues pruned to eliminate duplicates Z: 18 29.881 1.925 0.714 0.936 1.000 0.882 CB 1.530 Z: 19 34.235 1.915 0.898 0.950 1.000 0.556 CB 1.531 18 residues pruned to eliminate duplicates Z: 29 42.676 2.353 0.989 0.695 0.929 0.643 CB 1.553 29 residues pruned to eliminate duplicates Z: 8 12.290 1.967 0.569 0.637 1.000 0.714 CA 1.324 8 residues pruned to eliminate duplicates Z: 19 42.896 2.203 1.039 0.952 1.000 0.889 CB 1.550 19 residues pruned to eliminate duplicates Z: 17 26.845 2.144 0.626 0.825 0.938 0.812 CB 1.549 17 residues pruned to eliminate duplicates Z: 43 40.197 2.128 1.066 0.603 0.881 0.571 CB 1.451 43 residues pruned to eliminate duplicates Z: 19 23.775 1.854 0.418 0.934 1.000 0.944 CB 1.487 19 residues pruned to eliminate duplicates Z: 54 45.269 2.161 0.916 0.531 0.943 0.623 CB 1.543 54 residues pruned to eliminate duplicates Z: 45 31.013 2.028 0.667 0.468 0.955 0.682 CB 1.497 45 residues pruned to eliminate duplicates Z: 20 35.627 2.221 0.753 0.843 1.000 0.947 CB 1.564 20 residues pruned to eliminate duplicates Z: 18 28.238 1.917 0.759 0.922 1.000 0.882 CB 1.428 19 residues pruned to eliminate duplicates Z: 34 46.014 2.280 0.860 0.612 0.970 0.758 CA 1.753 36 residues pruned to eliminate duplicates Z: 19 47.108 2.224 1.383 0.903 0.944 0.833 CB 1.582 19 residues pruned to eliminate duplicates Z: 13 30.763 2.156 1.098 0.904 1.000 0.917 CB 1.398 13 residues pruned to eliminate duplicates Z: 51 50.528 2.230 1.019 0.578 0.940 0.620 CB 1.567 51 residues pruned to eliminate duplicates Z: 11 17.626 2.084 1.258 0.499 0.900 0.900 CB 1.318 8 residues pruned to eliminate duplicates Z: 18 30.438 1.922 0.712 0.950 1.000 0.941 CB 1.548 18 residues pruned to eliminate duplicates Z: 16 33.423 2.224 0.789 0.805 0.933 0.733 CA 1.781 16 residues pruned to eliminate duplicates Z: 17 52.326 2.292 1.391 0.962 1.000 0.625 CB 1.633 17 residues pruned to eliminate duplicates Z: 21 17.130 2.047 0.717 0.388 0.950 0.550 CB 1.293 33 residues pruned to eliminate duplicates Z: 16 32.461 2.223 0.773 0.816 0.933 0.800 CB 1.731 16 residues pruned to eliminate duplicates Z: 47 37.212 2.114 0.939 0.558 0.913 0.739 CB 1.386 47 residues pruned to eliminate duplicates Z: 20 38.523 2.255 0.970 0.871 0.947 0.579 CB 1.532 20 residues pruned to eliminate duplicates Z: 59 50.255 2.191 0.993 0.594 0.948 0.569 CB 1.457 59 residues pruned to eliminate duplicates Z: 19 42.685 2.288 1.056 0.865 1.000 0.778 CB 1.567 19 residues pruned to eliminate duplicates Z: 56 42.127 2.112 1.017 0.537 0.873 0.655 CB 1.474 56 residues pruned to eliminate duplicates Z: 8 19.658 2.155 1.250 0.620 0.857 0.714 CB 1.596 8 residues pruned to eliminate duplicates Z: 39 46.849 2.280 0.888 0.610 0.921 0.789 CB 1.727 39 residues pruned to eliminate duplicates Z: 71 53.568 2.156 0.947 0.561 0.929 0.643 CB 1.548 71 residues pruned to eliminate duplicates Z: 18 34.916 1.922 1.029 0.933 1.000 0.529 CB 1.515 17 residues pruned to eliminate duplicates Z: 19 26.205 2.115 1.183 0.673 0.833 0.667 CB 1.368 19 residues pruned to eliminate duplicates Z: 52 44.512 2.199 0.891 0.580 0.902 0.510 CB 1.539 52 residues pruned to eliminate duplicates Z: 16 21.060 2.078 0.843 0.594 0.933 0.667 CB 1.390 16 residues pruned to eliminate duplicates Z: 54 34.077 2.004 0.859 0.586 0.943 0.585 CB 1.226 73 residues pruned to eliminate duplicates Z: 18 43.904 2.343 1.162 0.880 1.000 0.588 CB 1.523 18 residues pruned to eliminate duplicates Z: 17 27.637 1.970 0.535 0.946 1.000 1.000 CB 1.581 Z: 6 6.634 1.637 0.222 0.802 1.000 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 59 49.778 2.219 0.959 0.597 0.914 0.552 CB 1.500 59 residues pruned to eliminate duplicates Z: 6 5.376 1.525 0.496 0.650 0.800 0.400 CB 1.146 Z: 109 59.819 2.117 0.854 0.569 0.917 0.583 CB 1.497 109 residues pruned to eliminate duplicates Z: 132 78.473 2.223 0.946 0.605 0.939 0.634 CB 1.528 79 residues pruned to eliminate duplicates Z: 38 41.158 2.163 0.839 0.574 0.973 0.757 CB 1.628 38 residues pruned to eliminate duplicates Z: 18 41.518 2.320 0.980 0.872 1.000 0.824 CB 1.598 18 residues pruned to eliminate duplicates Z: 14 29.522 2.283 0.750 0.837 0.923 0.692 CB 1.661 14 residues pruned to eliminate duplicates Z: 77 53.652 2.193 0.862 0.600 0.947 0.658 CB 1.446 77 residues pruned to eliminate duplicates Z: 22 18.075 1.983 0.817 0.361 0.952 0.524 CB 1.335 22 residues pruned to eliminate duplicates Z: 26 29.600 2.212 0.721 0.501 0.960 0.720 CB 1.619 26 residues pruned to eliminate duplicates Z: 62 59.011 2.250 0.993 0.629 0.934 0.672 CB 1.597 62 residues pruned to eliminate duplicates Z: 24 19.363 2.192 0.561 0.369 0.913 0.522 CB 1.486 24 residues pruned to eliminate duplicates Z: 13 24.494 2.118 0.849 0.602 1.000 0.583 CB 1.638 13 residues pruned to eliminate duplicates Z: 20 37.861 2.218 0.876 0.834 1.000 0.737 CA 1.565 20 residues pruned to eliminate duplicates Z: 31 38.764 2.169 1.017 0.675 0.933 0.733 CB 1.474 31 residues pruned to eliminate duplicates Z: 44 40.348 2.214 0.826 0.528 0.977 0.721 CB 1.515 27 residues pruned to eliminate duplicates Z: 17 51.780 2.291 1.431 0.959 1.000 0.688 CB 1.594 17 residues pruned to eliminate duplicates Z: 18 28.673 1.905 0.774 0.932 0.941 0.706 CB 1.527 17 residues pruned to eliminate duplicates Z: 38 47.744 2.144 1.103 0.617 1.000 0.703 CB 1.559 38 residues pruned to eliminate duplicates Z: 6 3.278 1.575 -0.220 0.870 1.000 1.000 CB 0.871 Z: 18 28.146 1.891 0.841 0.947 1.000 0.412 CB 1.355 18 residues pruned to eliminate duplicates Z: 21 16.424 2.040 0.621 0.323 0.950 0.450 CB 1.420 21 residues pruned to eliminate duplicates Z: 20 40.430 2.093 1.001 0.934 1.000 0.947 CA 1.545 20 residues pruned to eliminate duplicates Z: 90 61.519 2.213 0.942 0.574 0.910 0.596 CB 1.552 90 residues pruned to eliminate duplicates Z: 19 30.747 1.864 0.832 0.929 1.000 0.556 CA 1.485 18 residues pruned to eliminate duplicates Z: 27 30.495 1.952 0.902 0.733 1.000 0.423 CB 1.306 19 residues pruned to eliminate duplicates Z: 51 48.842 2.181 0.986 0.645 0.920 0.640 CB 1.513 51 residues pruned to eliminate duplicates Z: 31 42.441 2.138 1.120 0.758 0.933 0.600 CB 1.456 31 residues pruned to eliminate duplicates 6 0.657 1.666 -0.460 0.296 0.600 0.400 CB 0.683 ? Z: 17 28.390 2.194 0.547 0.799 1.000 0.625 CB 1.610 17 residues pruned to eliminate duplicates Z: 18 31.080 1.927 0.873 0.917 1.000 0.765 CB 1.474 18 residues pruned to eliminate duplicates Z: 13 15.114 2.144 0.569 0.415 1.000 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 32 20.948 1.994 0.710 0.411 0.935 0.613 CB 1.295 32 residues pruned to eliminate duplicates Z: 7 3.452 1.638 0.417 0.368 0.833 0.667 N 0.839 Z: 18 32.322 1.943 0.775 0.949 1.000 0.824 CB 1.569 18 residues pruned to eliminate duplicates Z: 15 8.662 1.743 0.557 0.373 0.857 0.429 CB 1.139 15 residues pruned to eliminate duplicates Z: 62 64.184 2.313 1.041 0.625 0.951 0.689 CB 1.628 62 residues pruned to eliminate duplicates Z: 9 15.450 2.150 0.654 0.801 0.875 0.750 CB 1.349 9 residues pruned to eliminate duplicates Z: 6 6.584 1.390 1.029 0.405 1.000 0.800 O 1.154 Z: 36 53.529 2.243 1.087 0.736 1.000 0.771 CB 1.564 36 residues pruned to eliminate duplicates Z: 7 3.459 1.576 0.089 0.452 0.833 0.500 CB 1.037 4 residues pruned to eliminate duplicates Z: 59 48.600 2.151 0.919 0.575 0.897 0.603 CB 1.605 59 residues pruned to eliminate duplicates Z: 122 67.913 2.232 0.835 0.564 0.934 0.603 CB 1.517 122 residues pruned to eliminate duplicates Z: 44 50.183 2.193 0.951 0.674 1.000 0.674 CB 1.524 44 residues pruned to eliminate duplicates Z: 82 60.449 2.201 1.025 0.580 0.914 0.691 CB 1.527 88 residues pruned to eliminate duplicates Z: 19 41.418 2.250 1.148 0.921 1.000 0.889 CB 1.422 19 residues pruned to eliminate duplicates Z: 16 18.859 1.931 0.712 0.516 1.000 0.667 CA 1.450 16 residues pruned to eliminate duplicates Z: 11 9.323 1.838 0.231 0.494 0.900 0.500 CB 1.456 11 residues pruned to eliminate duplicates Z: 8 3.212 1.471 0.298 0.220 0.857 0.714 C 1.031 Z: 21 30.862 2.257 0.765 0.600 0.950 0.750 CA 1.658 21 residues pruned to eliminate duplicates Z: 9 15.733 1.983 0.801 0.841 0.875 0.750 CA 1.328 9 residues pruned to eliminate duplicates Z: 15 15.432 1.926 0.567 0.588 0.929 0.643 CB 1.353 10 residues pruned to eliminate duplicates Z: 8 19.228 2.227 0.690 0.869 1.000 0.857 CB 1.411 8 residues pruned to eliminate duplicates Z: 113 70.400 2.254 0.893 0.584 0.929 0.643 CB 1.549 113 residues pruned to eliminate duplicates Z: 42 42.289 2.204 0.921 0.623 0.951 0.683 CB 1.461 42 residues pruned to eliminate duplicates Z: 17 31.058 2.122 0.736 0.835 1.000 0.500 CB 1.579 17 residues pruned to eliminate duplicates Z: 33 23.503 1.920 0.681 0.546 0.938 0.531 CB 1.312 60 residues pruned to eliminate duplicates Z: 36 37.769 2.177 0.886 0.589 0.914 0.714 CB 1.561 36 residues pruned to eliminate duplicates Z: 20 45.219 2.180 1.283 0.926 0.947 0.947 CA 1.542 20 residues pruned to eliminate duplicates Z: 18 26.125 1.906 0.878 0.801 0.882 0.706 CB 1.542 18 residues pruned to eliminate duplicates Z: 37 49.711 2.192 1.208 0.600 0.917 0.778 CB 1.697 37 residues pruned to eliminate duplicates Z: 91 55.126 2.138 0.897 0.548 0.900 0.689 CB 1.520 91 residues pruned to eliminate duplicates Z: 10 20.759 2.102 0.633 0.825 1.000 0.778 CB 1.521 10 residues pruned to eliminate duplicates Z: 60 46.309 2.197 0.843 0.557 0.949 0.695 CB 1.484 60 residues pruned to eliminate duplicates Z: 18 24.560 2.132 0.654 0.669 0.941 0.706 CB 1.535 18 residues pruned to eliminate duplicates Z: 31 39.870 2.121 0.855 0.705 0.967 0.800 CB 1.589 31 residues pruned to eliminate duplicates Z: 29 16.725 2.003 0.642 0.342 0.857 0.536 CB 1.331 29 residues pruned to eliminate duplicates Z: 17 8.103 1.783 0.529 0.248 0.812 0.625 CB 1.224 17 residues pruned to eliminate duplicates Z: 18 52.814 2.387 1.173 0.918 1.000 0.765 CB 1.741 18 residues pruned to eliminate duplicates Z: 72 43.418 2.173 0.718 0.563 0.901 0.662 CB 1.441 72 residues pruned to eliminate duplicates Z: 36 35.952 2.156 0.794 0.602 0.914 0.771 CB 1.559 36 residues pruned to eliminate duplicates Z: 19 41.178 2.287 0.934 0.834 1.000 0.778 CB 1.645 19 residues pruned to eliminate duplicates Z: 7 2.968 1.552 0.733 0.241 0.667 0.333 CB 0.911 Z: 21 14.090 1.966 0.646 0.341 0.950 0.500 CB 1.219 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 17.856 2.119 1.004 0.788 0.857 0.429 CB 1.440 8 residues pruned to eliminate duplicates Z: 81 65.349 2.273 0.964 0.600 0.963 0.675 CB 1.546 81 residues pruned to eliminate duplicates Z: 59 47.568 2.208 0.832 0.585 0.914 0.707 CB 1.557 59 residues pruned to eliminate duplicates Z: 12 18.179 2.142 0.848 0.577 1.000 0.818 CB 1.285 12 residues pruned to eliminate duplicates Z: 10 19.374 2.073 0.988 0.839 0.889 0.667 CB 1.317 10 residues pruned to eliminate duplicates Z: 39 41.468 2.212 0.907 0.683 0.868 0.763 CB 1.553 39 residues pruned to eliminate duplicates Z: 60 49.092 2.207 0.817 0.601 0.915 0.729 CB 1.582 60 residues pruned to eliminate duplicates Z: 60 50.712 2.225 0.905 0.591 0.932 0.712 CB 1.531 60 residues pruned to eliminate duplicates Z: 59 53.007 2.220 0.938 0.604 0.948 0.707 CB 1.545 59 residues pruned to eliminate duplicates Z: 60 46.878 2.228 0.844 0.576 0.915 0.695 CB 1.509 60 residues pruned to eliminate duplicates Z: 50 47.341 2.261 0.832 0.573 0.959 0.694 CB 1.587 50 residues pruned to eliminate duplicates Z: 58 51.735 2.240 0.920 0.600 0.930 0.667 CB 1.557 58 residues pruned to eliminate duplicates Z: 112 72.473 2.264 0.927 0.585 0.937 0.694 CB 1.551 112 residues pruned to eliminate duplicates Z: 95 61.618 2.188 0.926 0.574 0.936 0.649 CB 1.500 60 residues pruned to eliminate duplicates Z: 19 45.097 2.233 1.202 0.932 0.944 0.778 CB 1.598 19 residues pruned to eliminate duplicates Z: 60 52.530 2.245 0.921 0.584 0.932 0.610 CB 1.570 60 residues pruned to eliminate duplicates Z: 32 38.137 2.145 1.000 0.641 0.935 0.710 CB 1.495 32 residues pruned to eliminate duplicates Z: 50 54.735 2.258 1.017 0.634 0.959 0.714 CB 1.578 50 residues pruned to eliminate duplicates Z: 58 54.019 2.249 0.921 0.592 0.947 0.649 CB 1.601 58 residues pruned to eliminate duplicates Z: 38 49.205 2.208 1.039 0.695 0.946 0.676 CB 1.589 38 residues pruned to eliminate duplicates Z: 37 38.798 2.154 0.918 0.610 0.944 0.667 CB 1.493 37 residues pruned to eliminate duplicates Z: 45 52.169 2.256 0.963 0.652 0.955 0.682 CB 1.615 45 residues pruned to eliminate duplicates Z: 61 48.193 2.210 0.898 0.553 0.950 0.650 CB 1.483 61 residues pruned to eliminate duplicates Z: 53 49.143 2.211 0.968 0.562 0.981 0.654 CB 1.504 53 residues pruned to eliminate duplicates Z: 55 44.027 2.096 1.005 0.560 0.926 0.630 CB 1.453 55 residues pruned to eliminate duplicates Z: 39 44.913 2.185 1.035 0.681 0.895 0.605 CB 1.550 39 residues pruned to eliminate duplicates Z: 39 44.096 2.162 0.998 0.675 0.947 0.684 CB 1.487 39 residues pruned to eliminate duplicates Z: 122 68.265 2.249 0.915 0.553 0.901 0.669 CB 1.519 122 residues pruned to eliminate duplicates Z: 39 49.111 2.198 1.076 0.699 0.947 0.658 CB 1.537 39 residues pruned to eliminate duplicates Z: 39 48.528 2.205 1.191 0.700 0.895 0.684 CB 1.518 39 residues pruned to eliminate duplicates Z: 58 54.019 2.267 0.971 0.615 0.930 0.649 CB 1.545 58 residues pruned to eliminate duplicates Z: 29 51.927 2.244 1.213 0.730 1.000 0.607 CB 1.606 29 residues pruned to eliminate duplicates Z: 48 53.548 2.200 1.105 0.644 0.957 0.660 CB 1.540 48 residues pruned to eliminate duplicates Z: 59 53.702 2.213 0.982 0.584 0.983 0.569 CB 1.510 59 residues pruned to eliminate duplicates Z: 59 55.177 2.247 0.899 0.602 0.966 0.690 CB 1.595 59 residues pruned to eliminate duplicates Z: 47 50.637 2.199 1.035 0.630 0.957 0.630 CB 1.544 47 residues pruned to eliminate duplicates Z: 59 51.120 2.244 0.965 0.575 0.931 0.586 CB 1.521 59 residues pruned to eliminate duplicates Z: 58 52.301 2.217 0.956 0.571 0.947 0.632 CB 1.574 58 residues pruned to eliminate duplicates Z: 51 47.331 2.197 0.957 0.554 0.960 0.600 CB 1.539 51 residues pruned to eliminate duplicates Z: 59 51.053 2.224 0.991 0.587 0.931 0.552 CB 1.495 59 residues pruned to eliminate duplicates Z: 97 65.581 2.236 0.884 0.605 0.938 0.708 CB 1.534 84 residues pruned to eliminate duplicates Z: 7 4.674 1.635 0.832 0.262 0.667 0.667 CA 1.255 7 residues pruned to eliminate duplicates Z: 55 54.340 2.272 1.032 0.629 0.926 0.630 CB 1.533 55 residues pruned to eliminate duplicates Z: 58 48.780 2.261 0.842 0.596 0.930 0.579 CB 1.522 58 residues pruned to eliminate duplicates Z: 56 47.534 2.173 0.933 0.544 0.982 0.673 CB 1.489 56 residues pruned to eliminate duplicates Z: 83 59.763 2.184 0.940 0.554 0.939 0.683 CB 1.574 83 residues pruned to eliminate duplicates Z: 50 38.720 2.294 0.852 0.496 0.878 0.633 CB 1.490 50 residues pruned to eliminate duplicates Z: 121 71.870 2.244 0.929 0.574 0.925 0.667 CB 1.526 121 residues pruned to eliminate duplicates Z: 24 12.641 2.165 0.471 0.281 0.826 0.522 CB 1.283 24 residues pruned to eliminate duplicates Z: 53 46.656 2.213 0.965 0.533 0.962 0.654 CB 1.498 53 residues pruned to eliminate duplicates Z: 58 53.807 2.257 0.976 0.608 0.947 0.702 CB 1.522 58 residues pruned to eliminate duplicates Z: 119 69.442 2.243 0.928 0.554 0.915 0.619 CB 1.532 119 residues pruned to eliminate duplicates Z: 59 53.737 2.260 1.000 0.591 0.966 0.690 CB 1.483 59 residues pruned to eliminate duplicates Z: 9 18.680 2.363 0.893 0.469 1.000 0.625 CB 1.524 9 residues pruned to eliminate duplicates Z: 119 80.554 2.297 0.949 0.602 0.958 0.678 CB 1.569 119 residues pruned to eliminate duplicates Z: 24 42.716 2.373 0.898 0.657 1.000 0.696 CB 1.708 24 residues pruned to eliminate duplicates Z: 120 79.730 2.262 0.996 0.594 0.950 0.630 CB 1.558 120 residues pruned to eliminate duplicates Z: 63 59.501 2.299 0.968 0.605 0.935 0.694 CB 1.616 63 residues pruned to eliminate duplicates Z: 64 58.022 2.277 0.994 0.620 0.905 0.635 CB 1.589 64 residues pruned to eliminate duplicates Z: 62 58.422 2.314 0.872 0.613 0.951 0.656 CB 1.632 62 residues pruned to eliminate duplicates Z: 67 56.044 2.253 0.959 0.603 0.924 0.652 CB 1.534 67 residues pruned to eliminate duplicates Z: 68 61.139 2.269 0.967 0.602 0.955 0.642 CB 1.589 68 residues pruned to eliminate duplicates Z: 65 56.405 2.255 1.027 0.590 0.875 0.719 CB 1.617 65 residues pruned to eliminate duplicates Z: 120 79.024 2.270 0.980 0.606 0.924 0.697 CB 1.577 120 residues pruned to eliminate duplicates Z: 120 78.779 2.290 0.919 0.605 0.958 0.647 CB 1.553 120 residues pruned to eliminate duplicates Z: 120 77.974 2.279 0.967 0.607 0.933 0.681 CB 1.544 120 residues pruned to eliminate duplicates Z: 43 44.018 2.284 0.992 0.574 0.929 0.595 CB 1.497 43 residues pruned to eliminate duplicates Z: 63 59.081 2.313 0.959 0.602 0.935 0.661 CB 1.607 63 residues pruned to eliminate duplicates Z: 89 66.963 2.283 0.977 0.601 0.943 0.614 CB 1.523 89 residues pruned to eliminate duplicates Z: 52 43.264 2.326 0.770 0.547 0.882 0.569 CB 1.593 52 residues pruned to eliminate duplicates Z: 63 57.159 2.302 0.873 0.596 0.952 0.645 CB 1.614 63 residues pruned to eliminate duplicates Z: 49 44.915 2.296 0.860 0.583 0.896 0.604 CB 1.564 49 residues pruned to eliminate duplicates Z: 62 64.448 2.334 0.981 0.620 0.967 0.672 CB 1.647 62 residues pruned to eliminate duplicates Z: 63 58.449 2.313 0.928 0.607 0.919 0.710 CB 1.636 63 residues pruned to eliminate duplicates Z: 120 75.946 2.274 0.934 0.594 0.924 0.681 CB 1.565 120 residues pruned to eliminate duplicates Z: 35 41.754 2.318 0.841 0.579 0.941 0.529 CB 1.651 35 residues pruned to eliminate duplicates Z: 66 54.376 2.303 0.856 0.582 0.923 0.631 CB 1.579 66 residues pruned to eliminate duplicates Z: 63 53.280 2.272 0.914 0.596 0.903 0.661 CB 1.571 63 residues pruned to eliminate duplicates Z: 122 75.927 2.264 0.930 0.587 0.959 0.645 CB 1.515 122 residues pruned to eliminate duplicates Z: 45 40.034 2.233 0.963 0.510 0.909 0.705 CB 1.500 45 residues pruned to eliminate duplicates Z: 46 39.178 2.168 0.889 0.493 0.911 0.689 CB 1.576 46 residues pruned to eliminate duplicates Z: 57 41.693 2.159 0.878 0.472 0.929 0.607 CB 1.522 57 residues pruned to eliminate duplicates Z: 73 51.987 2.256 0.842 0.548 0.931 0.611 CB 1.512 73 residues pruned to eliminate duplicates Z: 46 34.463 2.153 0.817 0.517 0.889 0.600 CB 1.453 46 residues pruned to eliminate duplicates Z: 43 37.553 2.192 0.849 0.555 0.905 0.619 CB 1.497 43 residues pruned to eliminate duplicates Z: 42 37.269 2.219 0.772 0.564 0.927 0.707 CB 1.500 42 residues pruned to eliminate duplicates Z: 42 38.840 2.188 0.916 0.532 0.927 0.610 CB 1.512 42 residues pruned to eliminate duplicates Z: 46 32.941 2.122 0.822 0.480 0.889 0.622 CB 1.457 46 residues pruned to eliminate duplicates Z: 37 32.352 2.180 0.764 0.535 0.861 0.667 CB 1.573 37 residues pruned to eliminate duplicates Z: 44 32.458 2.123 0.832 0.479 0.860 0.488 CB 1.511 44 residues pruned to eliminate duplicates Z: 36 42.996 2.251 0.947 0.591 0.943 0.743 CB 1.612 36 residues pruned to eliminate duplicates Z: 36 44.632 2.234 0.983 0.588 0.971 0.743 CB 1.612 36 residues pruned to eliminate duplicates Z: 37 39.502 2.178 0.967 0.581 0.917 0.667 CB 1.551 37 residues pruned to eliminate duplicates Z: 41 42.532 2.226 1.067 0.573 0.925 0.625 CB 1.472 41 residues pruned to eliminate duplicates Z: 44 42.486 2.221 1.048 0.561 0.907 0.698 CB 1.480 44 residues pruned to eliminate duplicates Z: 46 45.594 2.264 0.953 0.543 0.933 0.622 CB 1.579 46 residues pruned to eliminate duplicates Z: 45 35.869 2.121 0.914 0.504 0.909 0.659 CB 1.459 45 residues pruned to eliminate duplicates Z: 36 39.171 2.219 0.959 0.572 0.914 0.686 CB 1.554 36 residues pruned to eliminate duplicates Z: 45 36.226 2.185 0.787 0.516 0.932 0.682 CB 1.478 45 residues pruned to eliminate duplicates Z: 39 40.646 2.139 1.000 0.530 0.974 0.658 CB 1.537 39 residues pruned to eliminate duplicates Z: 41 36.609 2.156 0.962 0.549 0.900 0.675 CB 1.449 41 residues pruned to eliminate duplicates Z: 83 60.268 2.264 0.946 0.552 0.963 0.646 CB 1.491 83 residues pruned to eliminate duplicates Z: 43 34.325 2.206 0.727 0.476 0.929 0.619 CB 1.533 39 residues pruned to eliminate duplicates Z: 19 44.942 2.340 1.181 0.801 1.000 0.722 CB 1.595 19 residues pruned to eliminate duplicates Z: 36 43.841 2.236 1.132 0.584 0.886 0.714 CB 1.619 36 residues pruned to eliminate duplicates Z: 37 45.250 2.240 1.098 0.600 0.944 0.639 CB 1.544 37 residues pruned to eliminate duplicates Z: 46 53.847 2.265 1.217 0.612 0.956 0.644 CB 1.504 46 residues pruned to eliminate duplicates Z: 54 45.981 2.140 0.996 0.507 0.962 0.547 CB 1.526 54 residues pruned to eliminate duplicates Z: 63 64.331 2.300 1.119 0.653 0.919 0.726 CB 1.582 63 residues pruned to eliminate duplicates Z: 37 44.440 2.209 1.105 0.578 0.944 0.667 CB 1.564 37 residues pruned to eliminate duplicates Z: 47 36.798 2.142 0.848 0.528 0.935 0.717 CB 1.426 38 residues pruned to eliminate duplicates Z: 20 45.082 2.331 1.208 0.767 1.000 0.789 CB 1.585 20 residues pruned to eliminate duplicates Z: 46 43.446 2.149 1.019 0.543 0.978 0.689 CB 1.464 46 residues pruned to eliminate duplicates Z: 45 37.609 2.112 0.845 0.538 0.932 0.591 CB 1.504 45 residues pruned to eliminate duplicates Z: 28 33.301 2.153 0.866 0.605 1.000 0.704 CB 1.443 28 residues pruned to eliminate duplicates Z: 107 71.288 2.220 0.919 0.584 0.962 0.623 CB 1.558 73 residues pruned to eliminate duplicates Z: 6 3.290 1.373 0.557 0.378 0.800 0.400 N 0.980 6 residues pruned to eliminate duplicates Z: 129 72.313 2.205 0.886 0.571 0.953 0.648 CB 1.505 129 residues pruned to eliminate duplicates Z: 45 39.727 2.127 0.811 0.577 0.955 0.705 CB 1.512 45 residues pruned to eliminate duplicates Z: 21 16.319 2.025 0.710 0.329 0.950 0.550 CB 1.339 21 residues pruned to eliminate duplicates Z: 15 15.877 1.894 0.830 0.473 1.000 0.571 CB 1.259 15 residues pruned to eliminate duplicates Z: 45 39.324 2.155 0.849 0.569 0.955 0.705 CB 1.458 45 residues pruned to eliminate duplicates Z: 46 37.850 2.133 0.879 0.539 0.933 0.600 CB 1.452 46 residues pruned to eliminate duplicates Z: 74 58.927 2.208 0.909 0.601 0.959 0.671 CB 1.549 74 residues pruned to eliminate duplicates Z: 48 34.716 2.003 0.868 0.605 0.957 0.489 CB 1.280 48 residues pruned to eliminate duplicates Z: 70 61.970 2.256 0.999 0.613 0.913 0.667 CB 1.628 70 residues pruned to eliminate duplicates Z: 74 57.187 2.223 0.911 0.562 0.945 0.575 CB 1.571 74 residues pruned to eliminate duplicates Z: 32 36.290 2.123 0.931 0.645 0.935 0.677 CB 1.484 32 residues pruned to eliminate duplicates Z: 70 53.477 2.171 0.981 0.558 0.913 0.623 CB 1.550 63 residues pruned to eliminate duplicates Z: 6 7.369 1.693 0.876 0.372 1.000 0.400 CA 1.190 Z: 19 34.372 2.140 0.819 0.787 1.000 0.722 CB 1.617 19 residues pruned to eliminate duplicates Z: 62 58.119 2.266 0.907 0.655 0.918 0.656 CB 1.624 62 residues pruned to eliminate duplicates Z: 64 59.335 2.251 0.947 0.626 0.937 0.651 CB 1.617 64 residues pruned to eliminate duplicates Z: 107 71.486 2.213 0.963 0.602 0.925 0.670 CB 1.569 107 residues pruned to eliminate duplicates Z: 60 65.008 2.303 1.018 0.644 0.932 0.627 CB 1.708 60 residues pruned to eliminate duplicates Z: 61 59.275 2.288 0.912 0.632 0.933 0.717 CB 1.655 61 residues pruned to eliminate duplicates Z: 75 58.844 2.214 0.942 0.594 0.932 0.649 CB 1.560 75 residues pruned to eliminate duplicates Z: 68 58.462 2.210 0.913 0.620 0.955 0.672 CB 1.579 68 residues pruned to eliminate duplicates Z: 73 44.497 2.118 0.803 0.518 0.889 0.639 CB 1.518 73 residues pruned to eliminate duplicates Z: 71 59.791 2.239 0.900 0.639 0.929 0.686 CB 1.587 71 residues pruned to eliminate duplicates Z: 63 55.405 2.258 0.922 0.611 0.903 0.710 CB 1.616 63 residues pruned to eliminate duplicates Z: 38 39.357 2.234 0.896 0.600 0.865 0.703 CB 1.607 38 residues pruned to eliminate duplicates Z: 62 62.744 2.286 0.953 0.647 0.934 0.754 CB 1.678 62 residues pruned to eliminate duplicates Z: 23 37.264 2.198 1.008 0.722 0.955 0.818 CB 1.543 23 residues pruned to eliminate duplicates Z: 60 55.884 2.253 0.854 0.664 0.915 0.644 CB 1.636 60 residues pruned to eliminate duplicates Z: 62 57.525 2.265 0.965 0.620 0.918 0.754 CB 1.610 62 residues pruned to eliminate duplicates Z: 110 66.398 2.212 0.805 0.583 0.945 0.679 CB 1.557 110 residues pruned to eliminate duplicates Z: 65 55.148 2.237 0.956 0.613 0.906 0.672 CB 1.562 65 residues pruned to eliminate duplicates Z: 61 63.047 2.283 0.952 0.639 0.967 0.700 CB 1.660 61 residues pruned to eliminate duplicates Z: 62 61.383 2.260 0.948 0.642 0.951 0.672 CB 1.644 62 residues pruned to eliminate duplicates Z: 43 41.988 2.217 0.938 0.563 0.905 0.643 CB 1.568 43 residues pruned to eliminate duplicates Z: 46 46.095 2.229 0.866 0.604 0.933 0.711 CB 1.604 46 residues pruned to eliminate duplicates Z: 41 44.698 2.250 0.919 0.600 0.925 0.750 CB 1.609 41 residues pruned to eliminate duplicates Z: 62 60.504 2.250 1.070 0.640 0.918 0.623 CB 1.589 62 residues pruned to eliminate duplicates Z: 42 43.194 2.227 0.818 0.566 0.927 0.732 CB 1.686 49 residues pruned to eliminate duplicates Z: 7 8.807 1.932 0.546 0.452 0.833 0.500 CA 1.516 Z: 8 6.605 1.575 1.005 0.452 1.000 0.714 CA 0.830 Z: 8 7.112 1.776 0.776 0.410 0.857 0.571 CA 1.092 8 residues pruned to eliminate duplicates Z: 22 44.885 2.268 1.062 0.746 1.000 0.762 CA 1.681 22 residues pruned to eliminate duplicates Z: 35 45.443 2.297 0.922 0.602 0.941 0.765 CA 1.703 35 residues pruned to eliminate duplicates Z: 35 51.024 2.315 1.059 0.590 0.971 0.794 CA 1.735 35 residues pruned to eliminate duplicates Z: 74 62.734 2.202 0.972 0.621 0.973 0.753 CB 1.551 74 residues pruned to eliminate duplicates Z: 76 60.044 2.202 0.921 0.598 0.960 0.667 CB 1.555 76 residues pruned to eliminate duplicates Z: 130 78.840 2.232 0.901 0.592 0.969 0.667 CB 1.546 130 residues pruned to eliminate duplicates Z: 36 44.834 2.248 0.986 0.575 0.914 0.686 CA 1.727 36 residues pruned to eliminate duplicates Z: 36 50.982 2.269 1.131 0.586 0.943 0.686 CA 1.741 36 residues pruned to eliminate duplicates Z: 35 51.257 2.291 1.087 0.601 0.971 0.794 CA 1.720 35 residues pruned to eliminate duplicates Z: 40 42.285 2.206 1.035 0.535 0.923 0.692 CB 1.579 40 residues pruned to eliminate duplicates Z: 37 51.214 2.242 1.133 0.599 0.944 0.806 CB 1.719 37 residues pruned to eliminate duplicates Z: 36 50.238 2.256 1.104 0.596 0.943 0.714 CA 1.731 36 residues pruned to eliminate duplicates Z: 47 48.932 2.147 1.107 0.544 0.978 0.674 CB 1.561 47 residues pruned to eliminate duplicates Z: 35 51.859 2.309 1.121 0.602 0.941 0.765 CB 1.751 35 residues pruned to eliminate duplicates Z: 114 79.563 2.260 1.022 0.587 0.956 0.699 CB 1.576 114 residues pruned to eliminate duplicates Z: 78 57.640 2.177 0.974 0.531 0.948 0.662 CB 1.563 78 residues pruned to eliminate duplicates Z: 37 54.086 2.268 1.158 0.611 0.944 0.722 CA 1.755 37 residues pruned to eliminate duplicates Z: 34 56.353 2.326 1.131 0.616 1.000 0.788 CA 1.774 34 residues pruned to eliminate duplicates Z: 34 54.653 2.318 1.076 0.619 1.000 0.818 CA 1.767 34 residues pruned to eliminate duplicates Z: 35 49.794 2.290 0.963 0.606 1.000 0.735 CA 1.718 35 residues pruned to eliminate duplicates Z: 36 49.193 2.216 1.131 0.605 0.943 0.686 CB 1.691 36 residues pruned to eliminate duplicates Z: 36 48.006 2.237 0.978 0.596 0.971 0.743 CB 1.722 36 residues pruned to eliminate duplicates Z: 42 49.572 2.201 1.037 0.608 0.976 0.756 CB 1.597 42 residues pruned to eliminate duplicates Z: 9 4.875 1.818 0.433 0.120 0.875 0.375 CA 1.219 9 residues pruned to eliminate duplicates Z: 28 28.929 1.973 0.739 0.720 0.963 0.778 CB 1.381 Z: 18 33.401 1.955 0.863 0.953 1.000 0.882 CB 1.530 18 residues pruned to eliminate duplicates Z: 48 35.849 2.020 0.682 0.633 0.957 0.702 CB 1.418 76 residues pruned to eliminate duplicates Z: 49 34.120 2.013 0.671 0.599 0.958 0.688 CB 1.390 49 residues pruned to eliminate duplicates Z: 49 32.907 1.988 0.717 0.578 0.917 0.604 CB 1.409 49 residues pruned to eliminate duplicates Z: 50 31.483 1.988 0.611 0.554 0.959 0.612 CB 1.390 50 residues pruned to eliminate duplicates Z: 109 67.364 2.159 0.914 0.583 0.944 0.657 CB 1.534 109 residues pruned to eliminate duplicates Z: 30 27.281 1.907 0.782 0.680 0.966 0.621 CB 1.309 Z: 18 33.259 1.944 0.949 0.950 1.000 0.353 CB 1.469 19 residues pruned to eliminate duplicates Z: 19 32.631 1.900 0.888 0.939 1.000 0.333 CB 1.490 19 residues pruned to eliminate duplicates Z: 28 26.762 1.961 0.703 0.744 0.926 0.481 CB 1.339 28 residues pruned to eliminate duplicates Z: 44 36.003 2.023 0.872 0.652 0.930 0.535 CB 1.352 73 residues pruned to eliminate duplicates Z: 48 36.121 2.000 0.853 0.613 0.957 0.532 CB 1.335 48 residues pruned to eliminate duplicates Z: 28 26.514 1.942 0.772 0.714 0.926 0.556 CB 1.319 Z: 19 31.297 1.937 1.015 0.918 0.944 0.444 CB 1.411 19 residues pruned to eliminate duplicates Z: 20 31.216 1.953 0.976 0.848 1.000 0.632 CB 1.377 20 residues pruned to eliminate duplicates Z: 21 32.990 1.950 1.020 0.864 1.000 0.350 CB 1.373 28 residues pruned to eliminate duplicates Z: 7 3.369 1.272 0.530 0.334 0.833 0.500 CA 1.016 211 residues left after pruning, divided into chains as follows: A: 64 B: 126 C: 21 CC for partial structure against native data = 39.15 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.462, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.633, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.645, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.657, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1500 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 310 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 41.378 2.212 1.036 0.885 1.000 0.786 CB 1.772 B: 19 44.247 2.324 1.048 0.826 1.000 0.556 CB 1.651 C: 17 28.592 2.142 0.690 0.864 0.938 0.625 CB 1.545 D: 20 42.226 2.246 1.157 0.841 0.947 0.632 CA 1.574 E: 18 29.856 2.142 0.780 0.830 1.000 0.529 CB 1.428 18 residues pruned to eliminate duplicates F: 19 48.887 2.369 1.347 0.841 0.889 0.722 CB 1.739 18 residues pruned to eliminate duplicates G: 16 33.510 2.158 0.768 0.834 1.000 0.667 CB 1.700 16 residues pruned to eliminate duplicates H: 11 14.980 2.143 0.472 0.874 0.800 0.700 CB 1.366 11 residues pruned to eliminate duplicates I: 18 52.590 2.304 1.296 0.960 1.000 0.941 CB 1.653 J: 19 42.333 2.324 1.073 0.822 1.000 0.778 CB 1.567 19 residues pruned to eliminate duplicates K: 9 21.047 2.246 0.588 0.903 1.000 0.875 CA 1.487 L: 17 33.664 2.092 1.047 0.842 0.875 0.562 CA 1.674 17 residues pruned to eliminate duplicates M: 20 45.072 2.285 1.107 0.847 0.947 0.684 CA 1.683 20 residues pruned to eliminate duplicates N: 21 40.252 2.136 0.959 0.825 1.000 0.800 CA 1.624 21 residues pruned to eliminate duplicates O: 20 41.558 2.233 1.007 0.831 1.000 0.842 CA 1.597 20 residues pruned to eliminate duplicates P: 19 25.334 2.086 0.687 0.782 0.833 0.722 CB 1.588 19 residues pruned to eliminate duplicates Q: 17 38.087 2.150 0.943 0.818 1.000 0.625 CA 1.729 17 residues pruned to eliminate duplicates R: 17 25.785 2.207 0.419 0.803 1.000 0.812 CB 1.580 17 residues pruned to eliminate duplicates S: 19 50.323 2.324 1.215 0.851 1.000 0.722 CA 1.706 19 residues pruned to eliminate duplicates T: 19 39.390 2.298 1.035 0.833 0.944 0.722 CB 1.577 19 residues pruned to eliminate duplicates U: 9 25.662 2.261 0.876 0.845 0.875 0.750 CA 1.817 9 residues pruned to eliminate duplicates V: 18 28.375 2.159 0.606 0.879 0.941 0.824 CB 1.529 17 residues pruned to eliminate duplicates W: 20 38.327 2.153 1.027 0.887 0.947 0.895 CB 1.533 20 residues pruned to eliminate duplicates X: 19 38.361 2.337 0.714 0.847 1.000 0.667 CB 1.676 19 residues pruned to eliminate duplicates Y: 20 37.193 2.289 0.812 0.823 0.947 0.737 CA 1.640 20 residues pruned to eliminate duplicates Z: 19 50.865 2.337 1.198 0.862 1.000 0.833 CB 1.713 19 residues pruned to eliminate duplicates Z: 36 41.635 2.223 0.947 0.568 0.914 0.686 CB 1.665 20 residues pruned to eliminate duplicates Z: 84 54.964 2.283 0.795 0.547 0.928 0.651 CB 1.516 38 residues pruned to eliminate duplicates Z: 20 40.234 2.263 0.843 0.870 1.000 0.789 CA 1.615 25 residues pruned to eliminate duplicates Z: 82 54.414 2.204 0.913 0.565 0.938 0.605 CB 1.436 74 residues pruned to eliminate duplicates Z: 17 30.555 2.219 0.642 0.817 0.938 0.812 CB 1.698 17 residues pruned to eliminate duplicates Z: 17 29.748 2.100 0.650 0.823 1.000 0.812 CA 1.622 17 residues pruned to eliminate duplicates Z: 21 37.984 2.150 1.129 0.805 0.900 0.600 CB 1.580 21 residues pruned to eliminate duplicates Z: 81 61.266 2.211 0.906 0.589 0.963 0.625 CB 1.551 46 residues pruned to eliminate duplicates Z: 10 19.455 2.096 0.897 0.526 1.000 0.556 CA 1.589 10 residues pruned to eliminate duplicates Z: 18 32.475 1.937 0.968 0.931 0.941 0.765 CB 1.534 Z: 64 60.720 2.218 1.052 0.625 0.921 0.714 CB 1.623 63 residues pruned to eliminate duplicates Z: 19 39.575 2.298 1.067 0.842 0.944 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 8 21.576 2.282 0.768 0.895 1.000 0.714 CB 1.449 8 residues pruned to eliminate duplicates Z: 19 46.941 2.308 1.227 0.827 1.000 0.722 CB 1.622 19 residues pruned to eliminate duplicates Z: 58 57.963 2.245 0.947 0.674 0.912 0.667 CB 1.640 58 residues pruned to eliminate duplicates Z: 35 44.196 2.255 1.003 0.580 0.941 0.735 CB 1.650 36 residues pruned to eliminate duplicates Z: 10 14.450 2.033 0.789 0.636 0.889 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 19 41.091 2.283 1.026 0.845 1.000 0.722 CB 1.557 19 residues pruned to eliminate duplicates Z: 18 27.781 2.121 0.751 0.776 0.941 0.647 CB 1.511 18 residues pruned to eliminate duplicates Z: 37 45.155 2.261 1.027 0.576 0.944 0.722 CB 1.616 38 residues pruned to eliminate duplicates Z: 73 59.542 2.310 0.821 0.609 0.958 0.667 CB 1.570 73 residues pruned to eliminate duplicates Z: 22 44.650 2.233 1.174 0.859 0.905 0.714 CA 1.633 22 residues pruned to eliminate duplicates Z: 6 15.293 2.194 0.416 0.814 1.000 1.000 CB 1.675 6 residues pruned to eliminate duplicates Z: 16 37.500 2.352 0.710 0.846 1.000 0.867 CB 1.789 16 residues pruned to eliminate duplicates Z: 54 45.285 2.168 0.912 0.563 0.943 0.642 CB 1.497 54 residues pruned to eliminate duplicates Z: 9 21.794 2.123 0.813 0.871 1.000 0.750 CB 1.461 9 residues pruned to eliminate duplicates Z: 19 43.748 2.225 1.026 0.908 1.000 0.778 CA 1.625 19 residues pruned to eliminate duplicates Z: 19 39.189 2.297 1.118 0.843 0.944 0.778 CB 1.497 19 residues pruned to eliminate duplicates Z: 19 38.096 2.305 0.743 0.870 1.000 0.889 CA 1.631 19 residues pruned to eliminate duplicates Z: 14 18.134 2.230 0.602 0.550 0.923 0.692 CB 1.454 14 residues pruned to eliminate duplicates Z: 16 26.191 2.086 0.786 0.807 0.867 0.667 CA 1.602 16 residues pruned to eliminate duplicates Z: 11 20.432 1.984 0.461 0.809 1.000 0.800 CA 1.703 11 residues pruned to eliminate duplicates Z: 19 29.962 1.875 0.911 0.924 1.000 0.722 CB 1.384 19 residues pruned to eliminate duplicates Z: 16 23.900 2.273 0.304 0.813 0.933 0.800 CB 1.699 16 residues pruned to eliminate duplicates Z: 17 30.083 2.220 0.509 0.826 1.000 0.688 CB 1.693 17 residues pruned to eliminate duplicates Z: 57 53.680 2.248 0.961 0.615 0.946 0.714 CB 1.542 55 residues pruned to eliminate duplicates Z: 22 48.009 2.234 1.124 0.853 1.000 0.857 CB 1.632 22 residues pruned to eliminate duplicates Z: 16 32.102 2.298 0.762 0.800 0.933 0.600 CB 1.686 16 residues pruned to eliminate duplicates Z: 17 35.314 1.972 0.956 0.947 1.000 0.562 CB 1.581 18 residues pruned to eliminate duplicates Z: 19 50.660 2.218 1.214 0.934 1.000 0.889 CB 1.695 19 residues pruned to eliminate duplicates Z: 18 34.295 1.975 0.881 0.957 1.000 0.882 CB 1.537 18 residues pruned to eliminate duplicates Z: 37 40.343 2.211 0.885 0.574 0.944 0.722 CB 1.590 37 residues pruned to eliminate duplicates Z: 19 47.698 2.295 1.185 0.899 0.944 0.722 CB 1.697 25 residues pruned to eliminate duplicates Z: 20 44.431 2.148 1.213 0.883 1.000 0.789 CB 1.550 20 residues pruned to eliminate duplicates Z: 17 39.656 2.377 0.757 0.868 1.000 0.688 CA 1.735 17 residues pruned to eliminate duplicates Z: 19 45.786 2.162 1.212 0.934 1.000 0.833 CB 1.573 19 residues pruned to eliminate duplicates Z: 20 38.790 2.235 0.879 0.811 1.000 0.737 CA 1.617 20 residues pruned to eliminate duplicates Z: 16 27.597 2.053 0.761 0.843 0.933 0.733 CB 1.572 16 residues pruned to eliminate duplicates Z: 20 44.132 2.226 1.182 0.827 1.000 0.632 CB 1.571 20 residues pruned to eliminate duplicates Z: 47 50.699 2.216 1.035 0.649 0.935 0.717 CB 1.544 47 residues pruned to eliminate duplicates Z: 74 56.099 2.185 0.947 0.597 0.932 0.726 CB 1.510 74 residues pruned to eliminate duplicates Z: 9 19.493 2.210 0.602 0.886 1.000 0.750 CA 1.405 9 residues pruned to eliminate duplicates Z: 16 42.279 2.289 0.938 0.957 1.000 1.000 CA 1.689 16 residues pruned to eliminate duplicates Z: 17 28.226 2.120 0.778 0.759 0.938 0.688 CA 1.586 17 residues pruned to eliminate duplicates Z: 9 24.639 2.263 0.784 0.908 1.000 0.875 CB 1.532 9 residues pruned to eliminate duplicates Z: 19 52.009 2.198 1.323 0.952 1.000 0.889 CB 1.654 19 residues pruned to eliminate duplicates Z: 35 36.408 2.157 0.887 0.566 0.912 0.794 CA 1.578 35 residues pruned to eliminate duplicates Z: 16 32.138 2.171 0.903 0.796 0.933 0.667 CA 1.660 16 residues pruned to eliminate duplicates Z: 16 31.308 2.126 0.732 0.780 1.000 0.733 CA 1.715 16 residues pruned to eliminate duplicates Z: 63 58.942 2.222 0.949 0.635 0.952 0.661 CB 1.601 63 residues pruned to eliminate duplicates Z: 20 48.807 2.195 1.302 0.885 0.947 0.789 CA 1.688 20 residues pruned to eliminate duplicates Z: 70 49.655 2.221 0.832 0.584 0.899 0.609 CB 1.508 70 residues pruned to eliminate duplicates Z: 17 31.449 2.066 0.888 0.786 0.938 0.562 CA 1.672 17 residues pruned to eliminate duplicates Z: 11 15.222 1.999 0.560 0.741 0.900 0.800 CB 1.382 12 residues pruned to eliminate duplicates Z: 18 34.293 1.943 0.960 0.938 1.000 0.706 CB 1.519 16 residues pruned to eliminate duplicates Z: 18 43.678 2.202 1.202 0.929 0.941 0.824 CB 1.624 18 residues pruned to eliminate duplicates Z: 18 36.868 1.972 0.930 0.942 1.000 0.765 CB 1.629 19 residues pruned to eliminate duplicates Z: 61 55.403 2.267 0.860 0.626 0.917 0.667 CB 1.642 61 residues pruned to eliminate duplicates Z: 7 11.059 2.109 1.314 0.585 0.833 0.833 CB 1.023 7 residues pruned to eliminate duplicates Z: 9 21.212 2.261 0.548 0.897 1.000 0.875 CB 1.534 9 residues pruned to eliminate duplicates Z: 36 43.679 2.229 0.919 0.587 0.943 0.657 CA 1.685 36 residues pruned to eliminate duplicates Z: 8 16.957 2.069 1.204 0.612 0.857 0.857 CB 1.474 8 residues pruned to eliminate duplicates Z: 20 37.021 2.259 0.846 0.813 0.947 0.737 CA 1.638 20 residues pruned to eliminate duplicates Z: 62 58.042 2.284 0.914 0.628 0.934 0.672 CB 1.612 62 residues pruned to eliminate duplicates Z: 18 32.237 1.957 0.807 0.954 1.000 0.882 CB 1.521 17 residues pruned to eliminate duplicates Z: 52 26.916 1.902 0.763 0.494 0.922 0.392 CB 1.227 44 residues pruned to eliminate duplicates Z: 10 8.526 1.806 0.746 0.496 0.889 0.778 CB 1.019 10 residues pruned to eliminate duplicates Z: 43 34.443 2.062 0.938 0.565 0.929 0.571 CB 1.345 43 residues pruned to eliminate duplicates Z: 14 31.671 2.328 0.932 0.906 0.923 0.846 CA 1.505 14 residues pruned to eliminate duplicates Z: 12 14.521 2.225 0.664 0.451 0.818 0.545 CB 1.520 12 residues pruned to eliminate duplicates Z: 121 75.594 2.265 0.899 0.620 0.942 0.700 CB 1.522 121 residues pruned to eliminate duplicates Z: 113 77.302 2.258 0.960 0.602 0.973 0.661 CB 1.539 113 residues pruned to eliminate duplicates Z: 18 24.444 2.105 0.698 0.789 0.824 0.706 CB 1.564 18 residues pruned to eliminate duplicates Z: 18 51.671 2.333 1.378 0.907 0.941 0.765 CB 1.706 18 residues pruned to eliminate duplicates Z: 9 5.570 1.784 0.238 0.400 0.750 0.625 CB 1.322 9 residues pruned to eliminate duplicates Z: 63 53.869 2.228 0.872 0.622 0.919 0.710 CB 1.590 63 residues pruned to eliminate duplicates Z: 16 31.114 2.160 0.704 0.796 1.000 0.800 CA 1.684 16 residues pruned to eliminate duplicates Z: 22 42.394 2.224 0.957 0.836 1.000 0.714 CB 1.591 22 residues pruned to eliminate duplicates Z: 15 28.139 2.316 0.365 0.840 1.000 0.857 CB 1.775 15 residues pruned to eliminate duplicates Z: 37 41.475 2.202 0.911 0.566 0.972 0.667 CB 1.584 37 residues pruned to eliminate duplicates Z: 120 64.752 2.229 0.737 0.570 0.882 0.588 CB 1.623 120 residues pruned to eliminate duplicates Z: 105 68.689 2.238 0.958 0.580 0.923 0.673 CB 1.542 105 residues pruned to eliminate duplicates Z: 17 27.313 2.211 0.561 0.807 0.875 0.625 CB 1.730 17 residues pruned to eliminate duplicates Z: 17 33.411 2.019 0.764 0.945 1.000 0.875 CB 1.623 17 residues pruned to eliminate duplicates Z: 98 65.539 2.225 0.928 0.579 0.897 0.680 CB 1.603 156 residues pruned to eliminate duplicates Z: 21 32.190 2.155 0.771 0.764 1.000 0.700 CA 1.493 21 residues pruned to eliminate duplicates Z: 19 43.541 2.205 1.064 0.957 1.000 0.944 CA 1.548 Z: 46 49.813 2.214 1.043 0.584 0.933 0.600 CB 1.623 46 residues pruned to eliminate duplicates Z: 19 32.279 2.230 0.797 0.809 0.944 0.667 CA 1.536 19 residues pruned to eliminate duplicates Z: 18 20.106 1.997 0.899 0.426 0.941 0.588 CA 1.475 18 residues pruned to eliminate duplicates Z: 18 34.403 1.970 0.930 0.961 1.000 0.765 CB 1.502 18 residues pruned to eliminate duplicates Z: 17 30.747 2.004 0.703 0.946 1.000 0.938 CB 1.558 17 residues pruned to eliminate duplicates Z: 18 53.023 2.250 1.466 0.916 1.000 0.765 CA 1.637 17 residues pruned to eliminate duplicates Z: 19 31.013 1.863 0.807 0.946 1.000 0.667 CA 1.502 19 residues pruned to eliminate duplicates Z: 52 46.767 2.211 0.908 0.579 0.961 0.608 CB 1.497 22 residues pruned to eliminate duplicates Z: 59 51.390 2.193 0.898 0.584 0.914 0.690 CB 1.636 59 residues pruned to eliminate duplicates Z: 62 56.248 2.251 0.895 0.612 0.934 0.705 CB 1.626 62 residues pruned to eliminate duplicates Z: 57 42.585 2.186 0.879 0.538 0.911 0.607 CB 1.465 49 residues pruned to eliminate duplicates Z: 80 60.292 2.229 0.881 0.560 0.962 0.696 CB 1.586 80 residues pruned to eliminate duplicates Z: 19 45.457 2.302 1.328 0.875 0.944 0.667 CB 1.540 19 residues pruned to eliminate duplicates Z: 19 41.769 2.276 1.222 0.862 0.944 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 6 5.835 1.669 0.812 0.768 0.800 0.800 CA 0.851 6 residues pruned to eliminate duplicates Z: 38 42.603 2.206 0.885 0.598 0.946 0.676 CB 1.622 38 residues pruned to eliminate duplicates Z: 19 27.314 1.872 0.645 0.943 1.000 0.833 CB 1.449 19 residues pruned to eliminate duplicates Z: 16 27.676 2.098 1.102 0.804 0.867 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 45 40.483 2.139 0.923 0.572 0.977 0.705 CB 1.416 45 residues pruned to eliminate duplicates Z: 8 14.764 2.025 0.567 0.644 1.000 0.857 CA 1.537 8 residues pruned to eliminate duplicates Z: 16 60.417 2.440 1.437 0.948 1.000 0.733 CB 1.812 16 residues pruned to eliminate duplicates Z: 18 30.065 1.946 0.688 0.942 1.000 1.000 CB 1.540 18 residues pruned to eliminate duplicates Z: 20 42.149 2.241 1.090 0.811 1.000 0.737 CB 1.575 20 residues pruned to eliminate duplicates Z: 18 19.379 2.082 0.274 0.811 0.882 0.647 CB 1.531 18 residues pruned to eliminate duplicates Z: 37 31.745 2.134 0.831 0.572 0.833 0.722 CB 1.516 37 residues pruned to eliminate duplicates Z: 19 32.550 1.889 0.849 0.957 1.000 0.722 CB 1.508 19 residues pruned to eliminate duplicates Z: 20 29.770 2.087 0.845 0.756 0.947 0.526 CB 1.491 20 residues pruned to eliminate duplicates Z: 37 46.838 2.203 1.016 0.580 0.972 0.611 CB 1.675 37 residues pruned to eliminate duplicates Z: 10 6.675 1.759 0.652 0.393 0.889 0.556 CB 0.965 10 residues pruned to eliminate duplicates Z: 60 56.548 2.285 0.910 0.612 0.932 0.678 CB 1.627 60 residues pruned to eliminate duplicates Z: 52 51.304 2.222 1.050 0.575 0.941 0.745 CB 1.559 54 residues pruned to eliminate duplicates Z: 9 6.723 1.777 0.690 0.328 0.750 0.375 CB 1.275 9 residues pruned to eliminate duplicates Z: 59 52.783 2.233 0.903 0.595 0.948 0.655 CB 1.570 59 residues pruned to eliminate duplicates Z: 19 34.530 2.272 0.804 0.843 0.944 0.833 CB 1.565 19 residues pruned to eliminate duplicates Z: 85 49.370 2.229 0.690 0.517 0.929 0.583 CB 1.515 141 residues pruned to eliminate duplicates Z: 39 40.733 2.168 0.861 0.577 0.947 0.684 CB 1.604 39 residues pruned to eliminate duplicates Z: 63 52.246 2.193 0.788 0.609 0.935 0.726 CB 1.631 63 residues pruned to eliminate duplicates Z: 6 4.002 1.410 0.180 0.624 1.000 0.600 N 0.957 Z: 11 16.281 1.924 0.953 0.887 0.900 0.500 CB 1.097 Z: 16 7.172 1.774 0.637 0.366 0.800 0.533 CB 0.921 16 residues pruned to eliminate duplicates Z: 18 30.000 2.134 0.959 0.864 0.941 0.647 CB 1.356 18 residues pruned to eliminate duplicates Z: 7 6.935 1.914 -0.089 0.709 0.833 0.833 CB 1.612 Z: 42 24.063 2.038 0.679 0.427 0.878 0.537 CB 1.350 42 residues pruned to eliminate duplicates Z: 39 37.568 2.151 0.770 0.567 0.921 0.658 CB 1.628 39 residues pruned to eliminate duplicates Z: 12 15.844 2.210 0.596 0.456 0.909 0.545 CA 1.558 Z: 26 26.137 2.237 0.694 0.498 0.920 0.600 CB 1.503 10 residues pruned to eliminate duplicates Z: 15 17.084 1.913 0.795 0.545 0.857 0.643 CB 1.485 15 residues pruned to eliminate duplicates Z: 26 39.976 2.046 1.211 0.709 0.960 0.560 CB 1.522 Z: 60 50.117 2.247 0.876 0.575 0.949 0.610 CB 1.517 65 residues pruned to eliminate duplicates Z: 25 20.610 2.012 0.834 0.405 0.833 0.500 CB 1.512 22 residues pruned to eliminate duplicates Z: 18 29.322 1.871 0.822 0.933 1.000 0.647 CB 1.455 18 residues pruned to eliminate duplicates Z: 35 22.759 2.153 0.616 0.405 0.912 0.559 CB 1.359 26 residues pruned to eliminate duplicates Z: 50 36.754 2.155 0.757 0.518 0.918 0.571 CB 1.484 50 residues pruned to eliminate duplicates Z: 39 35.390 2.060 0.904 0.607 0.868 0.632 CB 1.523 39 residues pruned to eliminate duplicates Z: 14 36.791 2.274 0.928 0.843 1.000 0.769 CB 1.732 14 residues pruned to eliminate duplicates Z: 48 33.127 1.918 0.934 0.601 0.957 0.489 CB 1.235 48 residues pruned to eliminate duplicates Z: 31 21.716 2.137 0.619 0.398 0.933 0.533 CB 1.367 31 residues pruned to eliminate duplicates Z: 78 51.939 2.164 0.776 0.544 0.896 0.649 CB 1.646 78 residues pruned to eliminate duplicates Z: 20 25.838 1.927 0.795 0.840 1.000 0.737 CB 1.279 20 residues pruned to eliminate duplicates Z: 28 37.158 2.215 1.096 0.622 0.889 0.741 CB 1.545 28 residues pruned to eliminate duplicates Z: 12 24.546 2.020 0.707 0.807 1.000 0.818 CA 1.641 12 residues pruned to eliminate duplicates Z: 61 40.154 2.035 0.806 0.573 0.967 0.550 CB 1.360 61 residues pruned to eliminate duplicates Z: 20 36.271 2.231 0.693 0.853 1.000 0.895 CA 1.628 20 residues pruned to eliminate duplicates Z: 51 44.112 2.222 0.919 0.545 0.920 0.700 CB 1.522 51 residues pruned to eliminate duplicates Z: 16 30.771 2.184 0.671 0.839 0.933 0.800 CA 1.741 16 residues pruned to eliminate duplicates Z: 27 27.837 2.171 0.728 0.485 0.962 0.538 CB 1.536 27 residues pruned to eliminate duplicates Z: 19 36.838 2.264 1.053 0.812 0.889 0.833 CB 1.602 19 residues pruned to eliminate duplicates Z: 22 18.762 1.982 0.733 0.515 0.952 0.571 CB 1.233 22 residues pruned to eliminate duplicates Z: 17 21.835 1.864 0.572 0.789 1.000 0.750 CB 1.445 17 residues pruned to eliminate duplicates Z: 28 47.932 2.208 1.142 0.753 0.963 0.852 CB 1.617 28 residues pruned to eliminate duplicates Z: 18 24.616 1.900 0.459 0.941 1.000 0.941 CB 1.495 18 residues pruned to eliminate duplicates Z: 36 35.026 2.181 0.783 0.581 0.914 0.686 CA 1.540 36 residues pruned to eliminate duplicates Z: 29 27.324 2.014 0.842 0.584 0.893 0.571 CB 1.438 36 residues pruned to eliminate duplicates Z: 59 47.618 2.213 0.924 0.560 0.914 0.603 CB 1.517 59 residues pruned to eliminate duplicates Z: 19 35.373 2.173 0.796 0.942 1.000 0.944 CA 1.481 19 residues pruned to eliminate duplicates Z: 23 15.894 1.881 0.567 0.419 0.955 0.500 CB 1.310 23 residues pruned to eliminate duplicates Z: 8 21.541 2.263 0.815 0.889 1.000 0.857 CB 1.427 8 residues pruned to eliminate duplicates Z: 19 11.931 1.937 0.354 0.390 0.944 0.500 CB 1.274 19 residues pruned to eliminate duplicates Z: 29 26.366 1.865 0.935 0.700 0.964 0.571 CB 1.193 29 residues pruned to eliminate duplicates Z: 23 17.165 1.960 0.696 0.364 0.909 0.591 CB 1.402 23 residues pruned to eliminate duplicates Z: 20 34.764 2.204 0.863 0.820 0.947 0.789 CA 1.554 20 residues pruned to eliminate duplicates Z: 71 57.473 2.222 0.891 0.611 0.929 0.629 CB 1.585 71 residues pruned to eliminate duplicates Z: 21 14.892 1.952 0.597 0.320 0.950 0.450 CB 1.372 21 residues pruned to eliminate duplicates Z: 22 15.522 1.769 0.629 0.490 0.952 0.524 CB 1.246 22 residues pruned to eliminate duplicates Z: 40 54.447 2.255 1.066 0.621 0.974 0.769 CA 1.713 40 residues pruned to eliminate duplicates Z: 8 5.323 1.778 0.883 0.764 0.429 0.286 CB 1.109 8 residues pruned to eliminate duplicates Z: 62 43.339 2.252 0.875 0.503 0.836 0.607 CB 1.567 134 residues pruned to eliminate duplicates Z: 63 56.767 2.276 0.854 0.624 0.935 0.645 CB 1.624 63 residues pruned to eliminate duplicates Z: 40 42.703 2.256 0.836 0.582 0.923 0.795 CB 1.653 40 residues pruned to eliminate duplicates Z: 37 46.077 2.180 1.060 0.619 0.917 0.833 CA 1.667 37 residues pruned to eliminate duplicates Z: 30 24.201 1.902 0.812 0.700 1.000 0.552 CB 1.087 30 residues pruned to eliminate duplicates Z: 60 43.396 2.128 0.806 0.547 0.932 0.610 CB 1.507 Z: 70 49.532 2.214 0.866 0.526 0.913 0.594 CB 1.541 130 residues pruned to eliminate duplicates Z: 61 45.561 2.169 0.886 0.569 0.917 0.600 CB 1.468 Z: 15 10.559 1.832 0.526 0.268 0.929 0.429 CA 1.416 15 residues pruned to eliminate duplicates Z: 25 34.217 2.180 1.009 0.724 0.875 0.750 CB 1.489 25 residues pruned to eliminate duplicates Z: 65 47.302 2.169 0.960 0.570 0.891 0.688 CB 1.459 62 residues pruned to eliminate duplicates Z: 18 15.465 1.944 0.723 0.432 0.882 0.588 CB 1.362 18 residues pruned to eliminate duplicates Z: 48 47.814 2.247 0.764 0.611 0.979 0.787 CB 1.618 56 residues pruned to eliminate duplicates Z: 18 54.522 2.380 1.317 0.902 1.000 0.882 CB 1.711 18 residues pruned to eliminate duplicates Z: 20 37.103 2.163 0.890 0.827 1.000 0.632 CB 1.570 20 residues pruned to eliminate duplicates Z: 20 35.858 2.184 0.880 0.835 1.000 0.789 CA 1.500 20 residues pruned to eliminate duplicates Z: 17 33.683 2.325 0.921 0.906 0.875 0.375 CB 1.533 17 residues pruned to eliminate duplicates Z: 20 42.268 2.284 0.902 0.900 0.947 0.789 CA 1.683 20 residues pruned to eliminate duplicates Z: 8 12.731 1.955 1.024 0.844 0.857 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 3.382 1.240 0.393 0.520 1.000 0.667 CB 0.784 Z: 17 26.218 1.926 0.640 0.940 1.000 1.000 CA 1.441 17 residues pruned to eliminate duplicates Z: 64 55.524 2.245 0.938 0.594 0.937 0.603 CB 1.570 64 residues pruned to eliminate duplicates Z: 6 4.583 1.473 0.648 0.608 0.800 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 13 22.960 2.283 0.913 0.533 0.917 0.833 CB 1.603 13 residues pruned to eliminate duplicates Z: 20 33.814 2.230 1.037 0.586 0.947 0.526 CA 1.659 20 residues pruned to eliminate duplicates Z: 42 39.126 2.169 0.846 0.558 0.902 0.707 CB 1.598 42 residues pruned to eliminate duplicates Z: 8 15.684 2.227 0.391 0.875 1.000 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 19 17.768 2.051 0.739 0.586 0.833 0.722 CB 1.298 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 47 47.726 2.204 0.810 0.660 0.978 0.739 CB 1.555 47 residues pruned to eliminate duplicates Z: 12 15.669 2.066 0.767 0.647 0.818 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 23.258 2.229 0.915 0.690 1.000 0.889 CB 1.526 10 residues pruned to eliminate duplicates Z: 13 16.291 2.050 0.679 0.547 1.000 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 10 22.699 2.168 0.887 0.901 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 40 41.802 2.200 0.818 0.670 0.949 0.744 CB 1.508 40 residues pruned to eliminate duplicates Z: 11 19.197 2.197 0.982 0.624 0.900 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 10 21.892 2.273 0.770 0.701 1.000 0.778 CB 1.511 10 residues pruned to eliminate duplicates Z: 120 70.068 2.237 0.836 0.567 0.924 0.664 CB 1.585 120 residues pruned to eliminate duplicates Z: 58 51.709 2.253 0.879 0.581 0.947 0.719 CB 1.581 58 residues pruned to eliminate duplicates Z: 32 50.548 2.273 0.979 0.742 1.000 0.774 CB 1.625 32 residues pruned to eliminate duplicates Z: 19 44.258 2.239 1.199 0.902 0.944 0.778 CA 1.600 19 residues pruned to eliminate duplicates Z: 123 76.873 2.258 0.863 0.602 0.951 0.705 CB 1.580 123 residues pruned to eliminate duplicates Z: 48 41.578 2.210 0.929 0.544 0.894 0.638 CB 1.525 48 residues pruned to eliminate duplicates Z: 53 43.756 2.211 0.799 0.558 0.923 0.615 CB 1.562 53 residues pruned to eliminate duplicates Z: 63 49.834 2.209 0.888 0.575 0.952 0.710 CB 1.483 63 residues pruned to eliminate duplicates Z: 59 56.954 2.248 0.959 0.610 0.983 0.655 CB 1.558 56 residues pruned to eliminate duplicates Z: 18 53.104 2.302 1.319 0.959 1.000 0.824 CB 1.653 18 residues pruned to eliminate duplicates Z: 31 43.999 2.196 1.005 0.671 0.967 0.733 CA 1.611 31 residues pruned to eliminate duplicates Z: 60 50.561 2.230 0.951 0.594 0.932 0.593 CB 1.483 60 residues pruned to eliminate duplicates Z: 81 55.221 2.251 0.807 0.586 0.913 0.588 CB 1.531 81 residues pruned to eliminate duplicates Z: 60 51.170 2.219 0.917 0.581 0.932 0.610 CB 1.555 60 residues pruned to eliminate duplicates Z: 59 48.809 2.236 0.879 0.598 0.914 0.603 CB 1.520 59 residues pruned to eliminate duplicates Z: 44 43.080 2.191 1.005 0.541 0.907 0.581 CB 1.585 44 residues pruned to eliminate duplicates Z: 32 39.261 2.164 0.942 0.639 0.935 0.645 CB 1.574 32 residues pruned to eliminate duplicates Z: 60 50.805 2.232 0.958 0.566 0.932 0.712 CB 1.522 60 residues pruned to eliminate duplicates Z: 55 56.219 2.270 0.979 0.632 0.981 0.574 CB 1.533 55 residues pruned to eliminate duplicates Z: 39 47.062 2.194 1.035 0.689 0.947 0.605 CB 1.518 39 residues pruned to eliminate duplicates Z: 43 45.056 2.182 0.979 0.635 0.929 0.595 CB 1.529 43 residues pruned to eliminate duplicates Z: 6 2.222 1.449 0.380 0.179 0.800 0.400 N 0.914 6 residues pruned to eliminate duplicates Z: 52 47.870 2.236 0.920 0.556 0.941 0.627 CB 1.571 52 residues pruned to eliminate duplicates Z: 53 47.127 2.210 0.977 0.552 0.923 0.558 CB 1.540 53 residues pruned to eliminate duplicates Z: 47 47.784 2.160 0.977 0.638 0.935 0.609 CB 1.552 47 residues pruned to eliminate duplicates Z: 60 52.449 2.229 1.012 0.590 0.898 0.593 CB 1.555 60 residues pruned to eliminate duplicates Z: 49 46.074 2.252 0.897 0.570 0.917 0.625 CB 1.587 49 residues pruned to eliminate duplicates Z: 57 56.874 2.279 0.956 0.619 0.946 0.589 CB 1.609 57 residues pruned to eliminate duplicates Z: 20 19.088 2.337 0.552 0.350 0.895 0.684 CB 1.588 20 residues pruned to eliminate duplicates Z: 50 48.376 2.267 0.870 0.580 0.980 0.653 CB 1.541 50 residues pruned to eliminate duplicates Z: 55 45.041 2.185 0.893 0.524 0.963 0.630 CB 1.503 55 residues pruned to eliminate duplicates Z: 46 53.964 2.243 1.112 0.641 0.956 0.711 CB 1.557 46 residues pruned to eliminate duplicates Z: 6 2.841 1.632 0.134 0.346 1.000 0.400 CB 0.812 6 residues pruned to eliminate duplicates Z: 51 44.254 2.256 0.897 0.554 0.900 0.700 CB 1.541 51 residues pruned to eliminate duplicates Z: 58 50.856 2.262 0.918 0.587 0.930 0.596 CB 1.536 58 residues pruned to eliminate duplicates Z: 54 45.163 2.176 0.836 0.552 0.943 0.547 CB 1.564 54 residues pruned to eliminate duplicates Z: 58 51.715 2.272 0.883 0.610 0.930 0.702 CB 1.551 58 residues pruned to eliminate duplicates Z: 7 5.867 2.078 -0.233 0.552 1.000 0.333 CB 1.428 7 residues pruned to eliminate duplicates Z: 50 46.906 2.248 0.955 0.576 0.918 0.612 CB 1.543 50 residues pruned to eliminate duplicates Z: 80 64.015 2.275 1.056 0.602 0.924 0.671 CB 1.512 80 residues pruned to eliminate duplicates Z: 68 51.011 2.240 0.894 0.575 0.896 0.627 CB 1.525 68 residues pruned to eliminate duplicates Z: 113 73.801 2.261 0.920 0.599 0.920 0.643 CB 1.589 113 residues pruned to eliminate duplicates Z: 113 73.619 2.254 0.945 0.601 0.938 0.643 CB 1.537 113 residues pruned to eliminate duplicates Z: 121 76.680 2.272 0.883 0.596 0.958 0.633 CB 1.558 121 residues pruned to eliminate duplicates Z: 111 72.991 2.290 0.882 0.589 0.945 0.664 CB 1.569 111 residues pruned to eliminate duplicates Z: 73 60.290 2.329 0.882 0.610 0.931 0.722 CB 1.569 73 residues pruned to eliminate duplicates Z: 113 72.560 2.235 0.909 0.609 0.920 0.661 CB 1.575 113 residues pruned to eliminate duplicates Z: 67 57.733 2.309 0.791 0.618 0.955 0.652 CB 1.611 67 residues pruned to eliminate duplicates Z: 121 73.672 2.276 0.830 0.597 0.933 0.733 CB 1.577 121 residues pruned to eliminate duplicates Z: 45 41.326 2.192 0.958 0.534 0.909 0.750 CB 1.545 45 residues pruned to eliminate duplicates Z: 15 20.136 2.227 0.870 0.595 0.929 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 45 40.564 2.199 0.747 0.552 0.955 0.659 CB 1.586 45 residues pruned to eliminate duplicates Z: 43 40.484 2.205 0.938 0.561 0.929 0.690 CB 1.483 43 residues pruned to eliminate duplicates Z: 120 77.112 2.272 0.965 0.594 0.924 0.697 CB 1.565 120 residues pruned to eliminate duplicates Z: 109 72.231 2.260 0.925 0.599 0.935 0.611 CB 1.556 109 residues pruned to eliminate duplicates Z: 38 39.722 2.184 0.808 0.609 0.973 0.703 CB 1.534 38 residues pruned to eliminate duplicates Z: 40 37.603 2.170 0.904 0.551 0.897 0.641 CB 1.545 40 residues pruned to eliminate duplicates Z: 119 74.635 2.256 0.919 0.592 0.941 0.661 CB 1.544 119 residues pruned to eliminate duplicates Z: 37 40.730 2.197 0.908 0.569 0.972 0.639 CB 1.557 37 residues pruned to eliminate duplicates Z: 37 41.877 2.219 0.966 0.576 0.917 0.583 CB 1.622 37 residues pruned to eliminate duplicates Z: 47 47.915 2.243 0.935 0.616 0.935 0.674 CB 1.560 47 residues pruned to eliminate duplicates Z: 48 44.149 2.219 0.788 0.563 0.936 0.681 CB 1.631 27 residues pruned to eliminate duplicates Z: 21 39.910 2.259 0.905 0.816 1.000 0.800 CB 1.575 21 residues pruned to eliminate duplicates Z: 39 39.913 2.127 0.911 0.603 0.947 0.658 CB 1.524 39 residues pruned to eliminate duplicates Z: 37 47.089 2.230 1.059 0.639 0.944 0.722 CB 1.589 37 residues pruned to eliminate duplicates Z: 74 57.596 2.241 0.932 0.586 0.973 0.644 CB 1.475 74 residues pruned to eliminate duplicates Z: 41 40.939 2.247 0.989 0.610 0.925 0.650 CB 1.411 41 residues pruned to eliminate duplicates Z: 38 46.005 2.170 1.086 0.604 0.946 0.622 CB 1.600 38 residues pruned to eliminate duplicates Z: 36 41.041 2.225 0.980 0.582 0.943 0.657 CB 1.543 36 residues pruned to eliminate duplicates Z: 46 35.587 2.122 0.918 0.525 0.889 0.600 CB 1.430 46 residues pruned to eliminate duplicates Z: 38 46.472 2.175 1.105 0.601 0.946 0.730 CB 1.603 38 residues pruned to eliminate duplicates Z: 41 47.038 2.235 0.933 0.617 0.975 0.600 CB 1.581 41 residues pruned to eliminate duplicates Z: 42 44.987 2.235 0.974 0.577 0.951 0.683 CB 1.554 42 residues pruned to eliminate duplicates Z: 40 35.943 2.142 0.935 0.554 0.846 0.615 CB 1.558 40 residues pruned to eliminate duplicates Z: 38 39.482 2.176 0.968 0.584 0.946 0.595 CB 1.478 38 residues pruned to eliminate duplicates Z: 28 41.466 2.254 1.094 0.628 0.963 0.667 CB 1.556 28 residues pruned to eliminate duplicates Z: 120 78.728 2.275 0.952 0.618 0.941 0.639 CB 1.544 120 residues pruned to eliminate duplicates Z: 37 41.624 2.172 0.991 0.567 0.944 0.611 CB 1.592 37 residues pruned to eliminate duplicates Z: 36 44.588 2.233 1.084 0.585 0.943 0.600 CB 1.584 36 residues pruned to eliminate duplicates Z: 38 40.273 2.210 0.941 0.557 0.919 0.703 CB 1.590 38 residues pruned to eliminate duplicates Z: 36 36.627 2.163 0.978 0.581 0.886 0.686 CB 1.511 36 residues pruned to eliminate duplicates Z: 111 76.269 2.243 0.968 0.609 0.955 0.691 CB 1.555 111 residues pruned to eliminate duplicates Z: 37 44.554 2.222 1.020 0.575 0.972 0.722 CB 1.583 37 residues pruned to eliminate duplicates Z: 82 51.988 2.227 0.760 0.556 0.951 0.605 CB 1.469 82 residues pruned to eliminate duplicates Z: 45 35.552 2.073 0.758 0.528 0.955 0.659 CB 1.500 45 residues pruned to eliminate duplicates Z: 111 63.027 2.206 0.887 0.551 0.900 0.655 CB 1.525 62 residues pruned to eliminate duplicates Z: 6 4.118 1.909 0.757 0.214 0.600 0.000 CB 1.281 6 residues pruned to eliminate duplicates Z: 21 14.191 1.986 0.643 0.318 0.900 0.400 CB 1.322 21 residues pruned to eliminate duplicates Z: 21 15.252 1.962 0.777 0.372 0.900 0.450 CB 1.246 21 residues pruned to eliminate duplicates Z: 23 15.643 1.941 0.701 0.298 0.955 0.591 CB 1.327 23 residues pruned to eliminate duplicates Z: 14 10.349 1.843 0.581 0.298 0.923 0.462 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 6.852 1.697 0.345 0.318 0.818 0.364 CB 1.353 12 residues pruned to eliminate duplicates Z: 81 59.958 2.211 0.914 0.570 0.950 0.650 CB 1.558 81 residues pruned to eliminate duplicates Z: 96 67.168 2.217 0.927 0.583 0.947 0.653 CB 1.573 96 residues pruned to eliminate duplicates Z: 79 57.591 2.189 0.955 0.567 0.923 0.667 CB 1.546 79 residues pruned to eliminate duplicates Z: 73 62.021 2.216 0.940 0.609 0.944 0.639 CB 1.623 73 residues pruned to eliminate duplicates Z: 62 62.757 2.276 0.927 0.638 0.951 0.705 CB 1.694 62 residues pruned to eliminate duplicates Z: 6 9.644 1.670 1.270 0.365 1.000 0.800 C 1.314 6 residues pruned to eliminate duplicates Z: 63 59.642 2.239 0.945 0.636 0.935 0.726 CB 1.636 63 residues pruned to eliminate duplicates Z: 67 50.373 2.185 0.858 0.573 0.894 0.636 CB 1.593 67 residues pruned to eliminate duplicates Z: 83 58.752 2.183 0.907 0.557 0.939 0.646 CB 1.570 83 residues pruned to eliminate duplicates Z: 63 58.674 2.249 0.885 0.633 0.952 0.726 CB 1.631 63 residues pruned to eliminate duplicates Z: 17 35.193 2.150 0.689 0.853 1.000 0.688 CB 1.792 17 residues pruned to eliminate duplicates Z: 70 63.996 2.251 0.884 0.626 0.971 0.667 CB 1.662 70 residues pruned to eliminate duplicates Z: 62 55.935 2.258 0.905 0.638 0.902 0.738 CB 1.622 62 residues pruned to eliminate duplicates Z: 62 55.333 2.254 0.892 0.607 0.934 0.721 CB 1.606 62 residues pruned to eliminate duplicates Z: 63 60.262 2.251 0.940 0.615 0.952 0.710 CB 1.651 63 residues pruned to eliminate duplicates Z: 63 59.129 2.250 0.945 0.624 0.935 0.710 CB 1.632 63 residues pruned to eliminate duplicates Z: 30 37.905 2.170 0.894 0.668 0.966 0.759 CB 1.519 30 residues pruned to eliminate duplicates Z: 63 59.256 2.255 1.027 0.624 0.887 0.726 CB 1.651 63 residues pruned to eliminate duplicates Z: 61 63.013 2.291 0.892 0.649 0.967 0.767 CB 1.690 61 residues pruned to eliminate duplicates Z: 63 57.611 2.242 0.897 0.616 0.935 0.661 CB 1.648 63 residues pruned to eliminate duplicates Z: 63 59.501 2.244 0.921 0.617 0.952 0.645 CB 1.650 63 residues pruned to eliminate duplicates Z: 62 57.050 2.260 0.896 0.645 0.902 0.656 CB 1.650 62 residues pruned to eliminate duplicates Z: 71 62.468 2.223 0.970 0.607 0.929 0.657 CB 1.658 71 residues pruned to eliminate duplicates Z: 31 36.107 2.136 0.995 0.701 0.933 0.667 CB 1.380 31 residues pruned to eliminate duplicates Z: 40 52.733 2.288 1.024 0.619 0.949 0.744 CB 1.718 40 residues pruned to eliminate duplicates Z: 41 38.704 2.221 0.824 0.579 0.875 0.725 CB 1.600 41 residues pruned to eliminate duplicates Z: 40 44.695 2.257 0.880 0.594 0.923 0.718 CB 1.669 40 residues pruned to eliminate duplicates Z: 42 43.158 2.198 1.014 0.587 0.902 0.756 CB 1.552 42 residues pruned to eliminate duplicates Z: 62 59.474 2.252 0.950 0.639 0.918 0.689 CB 1.658 62 residues pruned to eliminate duplicates Z: 41 43.550 2.225 0.996 0.581 0.875 0.750 CB 1.639 41 residues pruned to eliminate duplicates Z: 36 41.008 2.248 0.936 0.560 0.886 0.714 CA 1.697 36 residues pruned to eliminate duplicates Z: 115 73.505 2.221 0.887 0.608 0.930 0.675 CB 1.594 115 residues pruned to eliminate duplicates Z: 35 42.676 2.278 0.929 0.596 0.912 0.706 CA 1.667 35 residues pruned to eliminate duplicates Z: 16 32.068 2.280 0.973 0.586 1.000 0.667 CA 1.696 16 residues pruned to eliminate duplicates Z: 99 65.987 2.211 0.879 0.590 0.939 0.714 CB 1.568 42 residues pruned to eliminate duplicates Z: 8 5.783 1.558 0.850 0.506 1.000 0.714 CA 0.754 8 residues pruned to eliminate duplicates Z: 63 61.064 2.243 0.934 0.627 0.952 0.742 CB 1.666 63 residues pruned to eliminate duplicates Z: 36 44.991 2.286 0.983 0.565 0.914 0.714 CA 1.723 36 residues pruned to eliminate duplicates Z: 36 41.347 2.223 1.006 0.575 0.886 0.771 CA 1.646 36 residues pruned to eliminate duplicates Z: 37 48.775 2.271 1.032 0.599 0.944 0.750 CB 1.697 37 residues pruned to eliminate duplicates Z: 39 39.499 2.209 0.855 0.575 0.895 0.632 CB 1.626 39 residues pruned to eliminate duplicates Z: 41 48.784 2.223 0.990 0.604 0.950 0.625 CB 1.664 41 residues pruned to eliminate duplicates Z: 41 37.990 2.184 0.915 0.535 0.875 0.650 CA 1.587 41 residues pruned to eliminate duplicates Z: 36 45.559 2.249 0.963 0.591 0.943 0.714 CA 1.696 36 residues pruned to eliminate duplicates Z: 87 69.646 2.225 0.982 0.648 0.930 0.663 CB 1.595 87 residues pruned to eliminate duplicates Z: 36 49.725 2.259 1.089 0.592 0.943 0.657 CA 1.729 36 residues pruned to eliminate duplicates Z: 36 49.601 2.246 1.100 0.616 0.971 0.771 CA 1.640 36 residues pruned to eliminate duplicates Z: 38 48.244 2.223 1.069 0.575 0.973 0.649 CB 1.649 38 residues pruned to eliminate duplicates Z: 138 75.793 2.217 0.840 0.585 0.927 0.701 CB 1.578 138 residues pruned to eliminate duplicates Z: 80 63.854 2.203 1.037 0.593 0.924 0.620 CB 1.584 80 residues pruned to eliminate duplicates Z: 41 45.942 2.198 0.960 0.577 0.975 0.725 CB 1.606 41 residues pruned to eliminate duplicates Z: 37 44.612 2.214 1.169 0.577 0.889 0.750 CA 1.617 37 residues pruned to eliminate duplicates Z: 37 55.684 2.267 1.139 0.618 1.000 0.722 CB 1.712 37 residues pruned to eliminate duplicates Z: 38 45.372 2.222 1.104 0.554 0.892 0.676 CB 1.697 38 residues pruned to eliminate duplicates Z: 36 51.793 2.286 1.136 0.600 0.943 0.857 CB 1.729 36 residues pruned to eliminate duplicates Z: 36 45.417 2.273 0.993 0.565 0.914 0.714 CB 1.740 36 residues pruned to eliminate duplicates Z: 42 44.658 2.189 0.893 0.593 0.927 0.707 CB 1.662 42 residues pruned to eliminate duplicates Z: 40 43.452 2.189 0.914 0.546 0.974 0.641 CA 1.629 40 residues pruned to eliminate duplicates Z: 76 53.786 2.167 0.916 0.603 0.893 0.667 CB 1.517 76 residues pruned to eliminate duplicates Z: 37 46.322 2.226 1.027 0.565 0.944 0.722 CA 1.700 37 residues pruned to eliminate duplicates Z: 36 48.998 2.233 1.031 0.602 0.971 0.743 CA 1.706 36 residues pruned to eliminate duplicates Z: 41 48.102 2.218 0.949 0.623 0.975 0.725 CB 1.606 41 residues pruned to eliminate duplicates Z: 165 88.153 2.172 0.932 0.628 0.957 0.579 CB 1.520 167 residues pruned to eliminate duplicates Z: 19 29.614 1.994 0.797 0.856 1.000 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 100 68.643 2.215 0.846 0.624 0.939 0.667 CB 1.598 100 residues pruned to eliminate duplicates Z: 55 57.237 2.215 0.909 0.660 0.981 0.741 CB 1.618 55 residues pruned to eliminate duplicates Z: 33 40.354 2.337 0.851 0.665 0.906 0.562 CB 1.562 33 residues pruned to eliminate duplicates Z: 117 68.094 2.202 0.853 0.591 0.922 0.629 CB 1.540 68 residues pruned to eliminate duplicates Z: 17 29.662 2.205 0.782 0.788 0.938 0.625 CB 1.562 17 residues pruned to eliminate duplicates Z: 83 55.581 2.224 0.933 0.540 0.939 0.561 CB 1.462 83 residues pruned to eliminate duplicates Z: 121 79.741 2.277 0.980 0.618 0.942 0.667 CB 1.534 121 residues pruned to eliminate duplicates Z: 64 54.293 2.291 0.823 0.598 0.937 0.667 CB 1.593 64 residues pruned to eliminate duplicates Z: 120 76.691 2.272 0.937 0.605 0.933 0.571 CB 1.549 120 residues pruned to eliminate duplicates Z: 20 32.322 1.993 0.951 0.857 0.947 0.842 CB 1.484 20 residues pruned to eliminate duplicates Z: 30 25.276 1.925 0.724 0.705 0.966 0.655 CB 1.216 30 residues pruned to eliminate duplicates Z: 49 31.567 1.921 0.736 0.579 0.958 0.625 CB 1.321 49 residues pruned to eliminate duplicates Z: 30 25.018 1.906 0.756 0.707 0.966 0.552 CB 1.191 30 residues pruned to eliminate duplicates Z: 24 24.234 1.799 0.837 0.735 0.913 0.391 CB 1.356 24 residues pruned to eliminate duplicates Z: 28 24.617 1.904 0.617 0.722 0.963 0.741 CB 1.308 28 residues pruned to eliminate duplicates Z: 32 21.047 1.881 0.660 0.676 0.871 0.516 CB 1.182 32 residues pruned to eliminate duplicates Z: 27 26.564 1.924 0.763 0.755 1.000 0.538 CB 1.223 27 residues pruned to eliminate duplicates Z: 109 63.718 2.131 0.834 0.590 0.963 0.593 CB 1.495 109 residues pruned to eliminate duplicates Z: 20 28.684 1.979 0.863 0.855 0.947 0.526 CB 1.390 20 residues pruned to eliminate duplicates Z: 33 24.121 1.847 0.738 0.671 0.938 0.594 CB 1.210 33 residues pruned to eliminate duplicates Z: 48 28.980 1.941 0.668 0.598 0.936 0.511 CB 1.271 48 residues pruned to eliminate duplicates Z: 20 29.390 1.981 0.843 0.851 0.947 0.579 CB 1.443 20 residues pruned to eliminate duplicates Z: 35 26.258 1.914 0.683 0.653 0.941 0.529 CB 1.288 35 residues pruned to eliminate duplicates Z: 48 30.316 1.956 0.683 0.588 0.957 0.426 CB 1.289 48 residues pruned to eliminate duplicates Z: 29 24.609 1.854 0.887 0.689 0.964 0.429 CB 1.160 29 residues pruned to eliminate duplicates Z: 27 27.055 1.937 0.787 0.763 1.000 0.577 CB 1.213 27 residues pruned to eliminate duplicates Z: 29 24.510 1.865 0.829 0.719 0.964 0.607 CB 1.156 29 residues pruned to eliminate duplicates Z: 49 33.748 1.964 0.773 0.582 0.979 0.583 CB 1.320 49 residues pruned to eliminate duplicates 219 residues left after pruning, divided into chains as follows: A: 59 B: 36 C: 124 CC for partial structure against native data = 39.53 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.448, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.663, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1506 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.476 2.228 0.557 0.835 0.929 0.714 CB 1.770 B: 17 54.559 2.415 1.311 0.913 1.000 0.875 CB 1.730 C: 15 30.290 2.171 0.665 0.870 0.929 0.643 CA 1.760 15 residues pruned to eliminate duplicates D: 19 51.137 2.333 1.261 0.837 1.000 0.556 CB 1.708 17 residues pruned to eliminate duplicates E: 19 45.397 2.329 1.152 0.836 1.000 0.722 CB 1.598 F: 19 49.161 2.251 1.365 0.879 0.944 0.667 CB 1.671 19 residues pruned to eliminate duplicates G: 19 52.347 2.322 1.218 0.907 1.000 0.889 CB 1.703 18 residues pruned to eliminate duplicates H: 18 52.938 2.395 1.296 0.887 1.000 0.824 CB 1.682 18 residues pruned to eliminate duplicates I: 19 39.567 2.295 1.017 0.822 1.000 0.722 CB 1.524 19 residues pruned to eliminate duplicates J: 19 47.638 2.207 1.098 0.941 1.000 0.889 CA 1.682 K: 17 32.086 2.024 1.029 0.851 0.938 0.688 CA 1.542 15 residues pruned to eliminate duplicates L: 20 43.475 2.297 0.936 0.851 1.000 0.895 CA 1.660 20 residues pruned to eliminate duplicates M: 15 33.696 2.310 0.793 0.842 0.929 0.857 CB 1.744 N: 19 45.736 2.327 1.284 0.824 1.000 0.778 CB 1.532 19 residues pruned to eliminate duplicates O: 19 44.798 2.217 1.332 0.920 0.944 0.778 CB 1.522 19 residues pruned to eliminate duplicates P: 20 39.527 2.237 1.067 0.814 0.947 0.632 CB 1.575 20 residues pruned to eliminate duplicates Q: 11 25.597 2.227 0.925 0.776 0.900 0.700 CA 1.644 11 residues pruned to eliminate duplicates R: 16 30.297 2.226 0.698 0.864 0.933 0.800 CB 1.626 15 residues pruned to eliminate duplicates S: 109 64.459 2.149 0.833 0.615 0.954 0.648 CB 1.481 42 residues pruned to eliminate duplicates T: 67 51.715 2.206 0.878 0.594 0.894 0.576 CB 1.572 35 residues pruned to eliminate duplicates U: 19 47.013 2.319 1.117 0.846 1.000 0.611 CB 1.676 19 residues pruned to eliminate duplicates V: 17 32.799 2.159 0.898 0.861 1.000 0.688 CB 1.470 17 residues pruned to eliminate duplicates W: 10 14.418 2.097 0.566 0.858 0.889 0.778 CB 1.212 X: 13 22.604 2.193 1.229 0.583 0.833 0.667 CB 1.479 13 residues pruned to eliminate duplicates Y: 17 29.335 2.190 0.571 0.841 0.938 0.875 CB 1.695 17 residues pruned to eliminate duplicates Z: 19 47.173 2.324 0.990 0.895 1.000 0.889 CB 1.724 20 residues pruned to eliminate duplicates Z: 21 37.058 2.186 1.090 0.811 0.900 0.450 CB 1.537 21 residues pruned to eliminate duplicates Z: 19 45.744 2.144 1.144 0.938 1.000 0.611 CB 1.632 19 residues pruned to eliminate duplicates Z: 19 49.614 2.352 1.129 0.854 1.000 0.778 CB 1.725 19 residues pruned to eliminate duplicates Z: 36 38.682 2.172 0.933 0.563 0.914 0.657 CB 1.603 36 residues pruned to eliminate duplicates Z: 8 20.294 2.305 0.601 0.911 1.000 1.000 CB 1.472 10 residues pruned to eliminate duplicates Z: 17 30.571 2.178 0.656 0.818 1.000 0.500 CB 1.608 17 residues pruned to eliminate duplicates Z: 17 40.596 2.271 0.870 0.948 1.000 0.938 CB 1.650 17 residues pruned to eliminate duplicates Z: 20 36.454 2.227 0.748 0.831 1.000 0.737 CA 1.614 19 residues pruned to eliminate duplicates Z: 61 59.887 2.251 0.956 0.636 0.917 0.717 CB 1.685 61 residues pruned to eliminate duplicates Z: 19 53.764 2.202 1.311 0.954 1.000 1.000 CB 1.713 19 residues pruned to eliminate duplicates Z: 7 18.802 2.073 0.837 0.869 1.000 0.833 CB 1.473 7 residues pruned to eliminate duplicates Z: 18 23.849 2.132 0.411 0.780 0.941 0.706 CA 1.596 18 residues pruned to eliminate duplicates Z: 20 39.187 2.238 0.835 0.820 1.000 0.789 CB 1.659 20 residues pruned to eliminate duplicates Z: 19 29.561 2.112 0.662 0.768 1.000 0.556 CA 1.566 19 residues pruned to eliminate duplicates Z: 20 37.180 2.253 0.793 0.830 1.000 0.895 CB 1.588 20 residues pruned to eliminate duplicates Z: 18 33.913 1.925 0.924 0.941 1.000 0.824 CB 1.541 18 residues pruned to eliminate duplicates Z: 110 62.872 2.180 0.888 0.554 0.917 0.624 CB 1.514 100 residues pruned to eliminate duplicates Z: 43 30.827 2.084 0.747 0.480 0.857 0.548 CB 1.556 43 residues pruned to eliminate duplicates Z: 61 49.906 2.189 0.928 0.567 0.950 0.533 CB 1.506 37 residues pruned to eliminate duplicates Z: 40 45.737 2.236 0.949 0.600 0.923 0.744 CB 1.655 40 residues pruned to eliminate duplicates Z: 17 28.528 2.062 0.830 0.795 0.938 0.688 CA 1.557 17 residues pruned to eliminate duplicates Z: 15 26.752 2.242 0.411 0.872 1.000 0.786 CB 1.648 15 residues pruned to eliminate duplicates Z: 19 48.483 2.181 1.291 0.949 1.000 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 11 13.335 2.081 0.579 0.533 0.800 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 39 41.525 2.224 0.923 0.580 0.895 0.737 CB 1.630 39 residues pruned to eliminate duplicates Z: 19 39.744 2.302 1.125 0.847 0.944 0.722 CB 1.505 19 residues pruned to eliminate duplicates Z: 18 37.829 1.949 1.046 0.950 1.000 0.882 CB 1.586 18 residues pruned to eliminate duplicates Z: 20 35.304 2.208 1.016 0.782 0.947 0.632 CB 1.498 20 residues pruned to eliminate duplicates Z: 9 21.342 2.265 0.769 0.899 0.875 0.625 CA 1.538 9 residues pruned to eliminate duplicates Z: 20 38.689 2.278 0.962 0.833 0.895 0.895 CB 1.666 20 residues pruned to eliminate duplicates Z: 50 34.672 1.999 0.750 0.555 1.000 0.633 CB 1.342 50 residues pruned to eliminate duplicates Z: 16 33.859 2.191 0.745 0.825 1.000 0.733 CA 1.726 16 residues pruned to eliminate duplicates Z: 14 18.996 2.090 0.902 0.567 0.846 0.462 CB 1.468 14 residues pruned to eliminate duplicates Z: 60 52.286 2.234 0.922 0.585 0.949 0.627 CB 1.538 60 residues pruned to eliminate duplicates Z: 39 30.785 2.151 0.879 0.482 0.842 0.658 CB 1.495 39 residues pruned to eliminate duplicates Z: 18 35.548 1.975 0.916 0.947 1.000 0.647 CB 1.574 18 residues pruned to eliminate duplicates Z: 63 54.236 2.205 0.889 0.631 0.919 0.726 CB 1.590 63 residues pruned to eliminate duplicates Z: 17 26.930 2.112 0.800 0.813 0.812 0.625 CA 1.660 17 residues pruned to eliminate duplicates Z: 20 46.339 2.192 1.309 0.921 0.947 0.737 CA 1.560 20 residues pruned to eliminate duplicates Z: 20 41.034 2.249 1.041 0.839 1.000 0.684 CB 1.531 20 residues pruned to eliminate duplicates Z: 18 53.162 2.289 1.335 0.951 1.000 0.765 CB 1.663 18 residues pruned to eliminate duplicates Z: 118 78.490 2.260 0.943 0.620 0.949 0.726 CB 1.555 118 residues pruned to eliminate duplicates Z: 18 33.287 1.958 0.826 0.948 1.000 0.941 CA 1.559 18 residues pruned to eliminate duplicates Z: 58 46.824 2.195 0.876 0.547 0.982 0.702 CB 1.465 58 residues pruned to eliminate duplicates Z: 37 43.519 2.233 1.001 0.584 0.944 0.750 CB 1.586 37 residues pruned to eliminate duplicates Z: 20 47.136 2.108 1.318 0.892 1.000 0.737 CB 1.590 20 residues pruned to eliminate duplicates Z: 62 58.251 2.235 0.931 0.643 0.918 0.639 CB 1.646 62 residues pruned to eliminate duplicates Z: 62 59.504 2.230 0.916 0.650 0.934 0.754 CB 1.660 62 residues pruned to eliminate duplicates Z: 49 33.105 2.001 0.803 0.551 0.958 0.500 CB 1.314 49 residues pruned to eliminate duplicates Z: 18 51.883 2.291 1.290 0.946 1.000 0.882 CB 1.659 18 residues pruned to eliminate duplicates Z: 40 45.918 2.239 0.810 0.622 0.974 0.718 CB 1.659 40 residues pruned to eliminate duplicates Z: 19 49.642 2.344 1.196 0.852 1.000 0.667 CB 1.681 19 residues pruned to eliminate duplicates Z: 11 16.088 2.012 0.725 0.815 0.900 0.600 CB 1.239 11 residues pruned to eliminate duplicates Z: 21 48.607 2.227 1.173 0.853 1.000 0.700 CA 1.660 21 residues pruned to eliminate duplicates Z: 9 19.399 2.295 0.669 0.883 0.875 0.500 CB 1.480 9 residues pruned to eliminate duplicates Z: 7 13.324 2.010 0.839 0.798 0.833 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 60 51.161 2.211 0.828 0.590 0.932 0.627 CB 1.623 60 residues pruned to eliminate duplicates Z: 16 27.390 2.061 0.677 0.825 0.933 0.733 CA 1.654 16 residues pruned to eliminate duplicates Z: 17 31.680 2.045 0.830 0.820 1.000 0.750 CA 1.603 17 residues pruned to eliminate duplicates Z: 19 36.017 2.288 0.933 0.816 0.944 0.667 CB 1.544 19 residues pruned to eliminate duplicates Z: 19 49.358 2.172 1.256 0.928 1.000 0.833 CA 1.663 19 residues pruned to eliminate duplicates Z: 59 54.110 2.247 0.896 0.590 0.983 0.638 CB 1.557 59 residues pruned to eliminate duplicates Z: 36 38.049 2.179 0.847 0.575 0.914 0.686 CA 1.625 36 residues pruned to eliminate duplicates Z: 112 70.668 2.243 0.875 0.557 0.955 0.613 CB 1.579 112 residues pruned to eliminate duplicates Z: 20 37.470 2.235 0.875 0.847 0.947 0.684 CB 1.607 20 residues pruned to eliminate duplicates Z: 15 6.877 1.586 0.539 0.227 0.786 0.357 CB 1.318 15 residues pruned to eliminate duplicates Z: 13 18.146 1.873 1.224 0.697 0.833 0.833 CB 1.261 13 residues pruned to eliminate duplicates Z: 17 32.098 1.963 0.778 0.951 1.000 0.688 CA 1.585 17 residues pruned to eliminate duplicates Z: 36 35.678 2.207 0.874 0.528 0.914 0.714 CB 1.551 36 residues pruned to eliminate duplicates Z: 64 52.124 2.262 0.826 0.595 0.905 0.667 CB 1.605 64 residues pruned to eliminate duplicates Z: 9 6.399 1.797 0.292 0.290 0.875 0.500 CA 1.410 9 residues pruned to eliminate duplicates Z: 19 33.365 1.927 0.822 0.947 1.000 1.000 CA 1.548 19 residues pruned to eliminate duplicates Z: 36 41.871 2.182 0.955 0.590 0.943 0.771 CB 1.615 36 residues pruned to eliminate duplicates Z: 15 24.162 2.219 0.552 0.777 0.929 0.714 CB 1.581 15 residues pruned to eliminate duplicates Z: 17 31.565 2.010 0.741 0.945 1.000 0.750 CB 1.561 17 residues pruned to eliminate duplicates Z: 19 24.737 1.862 0.503 0.938 1.000 0.833 CB 1.449 19 residues pruned to eliminate duplicates Z: 6 22.554 2.216 0.962 0.864 1.000 1.000 CB 1.700 6 residues pruned to eliminate duplicates Z: 17 27.168 2.039 0.805 0.823 0.938 0.812 CA 1.488 17 residues pruned to eliminate duplicates Z: 22 47.398 2.214 1.130 0.860 1.000 0.524 CB 1.612 22 residues pruned to eliminate duplicates Z: 42 40.182 2.035 1.075 0.657 0.878 0.488 CB 1.462 42 residues pruned to eliminate duplicates Z: 10 6.931 1.936 0.394 0.347 0.778 0.444 CB 1.300 10 residues pruned to eliminate duplicates Z: 19 44.862 2.234 1.067 0.956 1.000 0.944 CB 1.573 19 residues pruned to eliminate duplicates Z: 31 43.548 2.183 1.067 0.653 0.933 0.567 CB 1.637 31 residues pruned to eliminate duplicates Z: 41 43.112 2.197 0.867 0.615 0.950 0.675 CB 1.569 41 residues pruned to eliminate duplicates Z: 90 63.382 2.247 0.863 0.591 0.933 0.640 CB 1.578 91 residues pruned to eliminate duplicates Z: 19 50.539 2.300 1.265 0.853 1.000 0.667 CB 1.689 29 residues pruned to eliminate duplicates Z: 18 47.609 2.300 1.486 0.872 0.941 0.471 CB 1.563 18 residues pruned to eliminate duplicates Z: 21 28.018 2.001 0.656 0.848 1.000 0.850 CB 1.403 21 residues pruned to eliminate duplicates Z: 16 31.530 2.019 0.783 0.938 1.000 0.667 CB 1.572 16 residues pruned to eliminate duplicates Z: 11 10.871 1.855 0.949 0.379 0.800 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 18 32.456 1.945 0.827 0.944 1.000 0.824 CB 1.534 18 residues pruned to eliminate duplicates Z: 19 51.252 2.287 1.385 0.897 0.944 0.778 CB 1.679 19 residues pruned to eliminate duplicates Z: 15 32.564 2.158 0.760 0.870 1.000 0.786 CA 1.673 15 residues pruned to eliminate duplicates Z: 36 33.220 2.167 0.839 0.600 0.886 0.629 CB 1.445 36 residues pruned to eliminate duplicates Z: 6 3.338 1.467 0.101 0.742 0.800 0.400 CA 0.929 6 residues pruned to eliminate duplicates Z: 20 38.159 2.207 1.050 0.824 0.947 0.684 CB 1.542 20 residues pruned to eliminate duplicates Z: 42 34.823 2.147 0.743 0.553 0.902 0.683 CB 1.530 42 residues pruned to eliminate duplicates Z: 81 57.431 2.242 0.828 0.532 0.925 0.650 CB 1.642 81 residues pruned to eliminate duplicates Z: 16 28.356 2.246 0.573 0.800 0.933 0.800 CB 1.707 16 residues pruned to eliminate duplicates Z: 61 51.476 2.207 0.915 0.571 0.967 0.683 CB 1.519 61 residues pruned to eliminate duplicates Z: 38 55.991 2.255 1.145 0.729 0.973 0.730 CB 1.592 38 residues pruned to eliminate duplicates Z: 37 42.477 2.214 0.894 0.577 0.944 0.694 CB 1.660 32 residues pruned to eliminate duplicates Z: 36 36.727 2.173 0.922 0.575 0.914 0.686 CB 1.513 36 residues pruned to eliminate duplicates Z: 44 39.521 2.181 0.745 0.577 0.907 0.605 CB 1.622 44 residues pruned to eliminate duplicates Z: 114 75.256 2.242 0.931 0.609 0.956 0.637 CB 1.544 114 residues pruned to eliminate duplicates Z: 6 6.358 1.639 0.431 0.773 1.000 0.800 CA 0.952 6 residues pruned to eliminate duplicates Z: 19 35.208 1.894 0.930 0.952 1.000 0.611 CB 1.563 19 residues pruned to eliminate duplicates Z: 6 2.729 1.962 0.877 0.605 0.800 0.400 CB 0.375 Z: 50 41.239 2.181 0.773 0.523 0.959 0.612 CB 1.552 50 residues pruned to eliminate duplicates Z: 108 65.697 2.151 0.880 0.613 0.935 0.673 CB 1.510 108 residues pruned to eliminate duplicates Z: 10 12.830 1.860 0.737 0.534 0.889 0.667 CA 1.439 10 residues pruned to eliminate duplicates Z: 87 56.990 2.183 0.850 0.565 0.884 0.570 CB 1.617 87 residues pruned to eliminate duplicates Z: 18 28.654 1.984 0.752 0.900 0.941 0.353 CB 1.518 18 residues pruned to eliminate duplicates Z: 38 31.028 2.047 0.763 0.561 0.838 0.595 CB 1.590 38 residues pruned to eliminate duplicates Z: 121 75.245 2.245 0.894 0.617 0.942 0.625 CB 1.537 121 residues pruned to eliminate duplicates Z: 10 15.117 2.124 0.549 0.878 0.889 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 20 37.364 2.121 1.084 0.888 1.000 0.737 CB 1.397 20 residues pruned to eliminate duplicates Z: 11 16.062 2.076 0.672 0.698 0.900 0.700 CA 1.356 10 residues pruned to eliminate duplicates Z: 88 58.293 2.222 0.880 0.603 0.920 0.655 CB 1.475 88 residues pruned to eliminate duplicates Z: 46 50.966 2.287 0.988 0.621 0.978 0.756 CB 1.524 46 residues pruned to eliminate duplicates Z: 108 63.036 2.152 0.858 0.585 0.925 0.645 CB 1.518 108 residues pruned to eliminate duplicates Z: 42 41.214 2.180 0.844 0.584 0.902 0.634 CB 1.637 42 residues pruned to eliminate duplicates Z: 17 30.141 2.136 0.842 0.815 0.938 0.625 CA 1.554 17 residues pruned to eliminate duplicates Z: 10 19.891 2.208 0.744 0.789 0.889 0.889 CB 1.503 11 residues pruned to eliminate duplicates Z: 18 38.940 2.287 1.173 0.791 0.941 0.529 CB 1.564 18 residues pruned to eliminate duplicates Z: 17 29.960 1.992 0.732 0.945 1.000 0.938 CB 1.502 17 residues pruned to eliminate duplicates Z: 19 41.880 2.309 1.197 0.842 1.000 0.556 CB 1.450 19 residues pruned to eliminate duplicates Z: 17 33.349 1.966 0.861 0.947 1.000 1.000 CA 1.575 17 residues pruned to eliminate duplicates Z: 7 6.744 1.543 0.643 0.796 1.000 0.500 N 0.838 7 residues pruned to eliminate duplicates Z: 34 30.700 2.069 0.831 0.534 0.909 0.545 CB 1.501 34 residues pruned to eliminate duplicates Z: 12 18.185 2.060 0.722 0.752 0.909 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 46 50.424 2.216 1.012 0.607 0.933 0.689 CB 1.631 46 residues pruned to eliminate duplicates Z: 76 51.203 2.171 0.845 0.581 0.893 0.640 CB 1.528 76 residues pruned to eliminate duplicates Z: 6 13.638 1.857 0.758 0.852 1.000 1.000 CA 1.382 6 residues pruned to eliminate duplicates Z: 42 35.006 2.111 0.911 0.528 0.902 0.634 CB 1.460 42 residues pruned to eliminate duplicates Z: 25 20.650 2.232 0.658 0.356 0.917 0.542 CB 1.451 25 residues pruned to eliminate duplicates Z: 11 11.889 1.994 0.504 0.736 0.800 0.800 CB 1.268 11 residues pruned to eliminate duplicates Z: 90 50.769 2.114 0.837 0.507 0.888 0.607 CB 1.551 83 residues pruned to eliminate duplicates Z: 30 17.743 2.064 0.566 0.405 0.828 0.586 CB 1.361 30 residues pruned to eliminate duplicates Z: 15 24.148 2.220 0.415 0.795 0.929 0.786 CA 1.708 15 residues pruned to eliminate duplicates Z: 15 33.012 2.137 0.691 0.848 1.000 0.714 CA 1.812 15 residues pruned to eliminate duplicates Z: 9 20.964 2.251 0.549 0.912 1.000 1.000 CB 1.506 9 residues pruned to eliminate duplicates Z: 68 53.494 2.244 0.905 0.605 0.910 0.701 CB 1.519 68 residues pruned to eliminate duplicates Z: 6 3.683 1.753 0.848 0.390 0.600 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 12 9.699 1.823 0.475 0.345 0.818 0.364 CB 1.574 12 residues pruned to eliminate duplicates Z: 20 37.445 2.203 0.849 0.845 1.000 0.842 CA 1.569 20 residues pruned to eliminate duplicates Z: 19 37.352 2.260 0.792 0.867 1.000 0.778 CB 1.590 19 residues pruned to eliminate duplicates Z: 19 38.062 2.285 0.723 0.843 1.000 0.833 CB 1.696 19 residues pruned to eliminate duplicates Z: 9 14.754 1.956 0.878 0.866 0.875 0.500 CB 1.188 9 residues pruned to eliminate duplicates Z: 32 37.204 2.223 0.830 0.572 1.000 0.742 CB 1.533 32 residues pruned to eliminate duplicates Z: 16 24.822 1.952 0.447 0.933 1.000 0.867 CA 1.584 16 residues pruned to eliminate duplicates Z: 26 28.972 1.927 0.862 0.790 1.000 0.560 CB 1.251 26 residues pruned to eliminate duplicates Z: 53 40.487 2.201 0.763 0.533 0.962 0.635 CB 1.456 53 residues pruned to eliminate duplicates Z: 19 38.023 2.317 0.895 0.830 1.000 0.833 CB 1.535 19 residues pruned to eliminate duplicates Z: 58 49.756 2.244 0.876 0.604 0.930 0.596 CB 1.525 58 residues pruned to eliminate duplicates Z: 23 16.681 2.030 0.598 0.336 0.955 0.500 CB 1.374 23 residues pruned to eliminate duplicates Z: 11 22.259 2.130 0.668 0.831 1.000 0.800 CA 1.488 11 residues pruned to eliminate duplicates Z: 6 3.209 1.424 0.201 0.671 0.800 0.800 CB 0.896 Z: 36 43.287 2.217 0.758 0.599 1.000 0.743 CA 1.708 44 residues pruned to eliminate duplicates Z: 7 4.628 1.656 0.635 0.207 0.833 0.500 CA 1.184 Z: 18 29.641 1.934 0.864 0.902 0.941 0.471 CB 1.511 18 residues pruned to eliminate duplicates Z: 10 22.675 2.227 0.866 0.848 0.889 0.778 CB 1.518 10 residues pruned to eliminate duplicates Z: 6 3.479 1.306 0.358 0.791 0.800 0.400 O 0.849 6 residues pruned to eliminate duplicates Z: 7 5.420 1.436 0.485 0.676 0.833 0.500 C 1.059 7 residues pruned to eliminate duplicates 6 1.783 1.752 0.426 0.303 0.400 0.200 CB 0.994 ? Z: 6 4.724 1.437 0.257 0.619 1.000 0.600 C 1.045 6 residues pruned to eliminate duplicates Z: 12 6.371 1.852 0.100 0.330 0.909 0.545 CB 1.250 12 residues pruned to eliminate duplicates Z: 9 6.998 1.692 0.272 0.348 1.000 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 17 28.795 1.951 0.650 0.942 1.000 1.000 CA 1.551 17 residues pruned to eliminate duplicates Z: 22 12.162 2.052 0.588 0.287 0.857 0.429 CB 1.207 22 residues pruned to eliminate duplicates Z: 20 28.724 2.062 0.717 0.873 0.947 0.895 CA 1.431 20 residues pruned to eliminate duplicates Z: 7 4.033 1.398 0.226 0.634 0.833 0.667 CA 1.016 7 residues pruned to eliminate duplicates Z: 23 18.169 2.033 0.685 0.317 0.955 0.545 CB 1.450 23 residues pruned to eliminate duplicates Z: 18 31.749 2.011 0.826 0.872 1.000 0.765 CB 1.528 19 residues pruned to eliminate duplicates Z: 51 53.190 2.206 1.094 0.637 0.920 0.700 CB 1.557 51 residues pruned to eliminate duplicates Z: 20 31.477 2.183 1.001 0.820 0.842 0.526 CB 1.487 20 residues pruned to eliminate duplicates Z: 20 37.232 2.129 0.943 0.897 1.000 0.842 CA 1.478 20 residues pruned to eliminate duplicates Z: 52 33.189 2.055 0.771 0.576 0.843 0.588 CB 1.407 20 residues pruned to eliminate duplicates Z: 21 14.759 2.137 0.519 0.351 0.850 0.500 CB 1.406 21 residues pruned to eliminate duplicates Z: 18 9.475 1.934 0.777 0.361 0.824 0.471 CB 0.943 18 residues pruned to eliminate duplicates Z: 7 2.713 1.324 0.824 0.374 0.667 0.333 CB 0.787 Z: 20 35.484 2.079 1.034 0.874 0.947 0.789 CB 1.479 20 residues pruned to eliminate duplicates Z: 17 30.897 1.918 0.791 0.928 1.000 0.875 CB 1.575 17 residues pruned to eliminate duplicates Z: 18 24.037 1.931 0.843 0.819 1.000 0.765 CB 1.242 18 residues pruned to eliminate duplicates Z: 40 53.012 2.256 1.066 0.621 0.949 0.821 CB 1.713 39 residues pruned to eliminate duplicates Z: 18 28.758 1.948 0.703 0.927 1.000 0.765 CB 1.473 18 residues pruned to eliminate duplicates Z: 50 48.276 2.252 0.813 0.572 0.980 0.633 CB 1.609 50 residues pruned to eliminate duplicates Z: 18 23.808 1.882 0.450 0.939 1.000 0.824 CB 1.470 18 residues pruned to eliminate duplicates Z: 9 15.809 2.015 0.576 0.783 0.875 0.625 CA 1.567 9 residues pruned to eliminate duplicates Z: 13 12.916 2.010 0.826 0.376 0.833 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 44 50.178 2.261 1.006 0.602 0.953 0.581 CB 1.605 35 residues pruned to eliminate duplicates Z: 22 24.083 1.891 1.033 0.671 0.905 0.714 CB 1.289 22 residues pruned to eliminate duplicates Z: 12 24.807 2.279 0.906 0.575 1.000 0.818 CB 1.601 12 residues pruned to eliminate duplicates Z: 8 5.609 1.610 0.746 0.212 0.857 0.857 CB 1.235 8 residues pruned to eliminate duplicates Z: 18 44.921 2.347 1.074 0.882 1.000 0.882 CB 1.619 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 16.042 1.979 0.885 0.513 0.846 0.538 CB 1.391 14 residues pruned to eliminate duplicates Z: 72 50.862 2.177 0.865 0.545 0.915 0.648 CB 1.554 72 residues pruned to eliminate duplicates Z: 59 52.573 2.245 0.862 0.585 0.948 0.638 CB 1.606 59 residues pruned to eliminate duplicates Z: 59 51.134 2.245 0.859 0.581 0.948 0.586 CB 1.569 59 residues pruned to eliminate duplicates Z: 121 74.505 2.266 0.853 0.593 0.942 0.650 CB 1.575 121 residues pruned to eliminate duplicates Z: 50 52.061 2.275 0.892 0.621 0.959 0.633 CB 1.607 50 residues pruned to eliminate duplicates Z: 46 53.324 2.258 0.966 0.660 0.978 0.711 CB 1.579 46 residues pruned to eliminate duplicates Z: 38 52.563 2.254 0.985 0.706 0.973 0.784 CB 1.646 38 residues pruned to eliminate duplicates Z: 51 50.144 2.257 0.860 0.563 0.980 0.700 CB 1.621 51 residues pruned to eliminate duplicates Z: 59 44.181 2.205 0.729 0.592 0.897 0.690 CB 1.555 59 residues pruned to eliminate duplicates Z: 59 45.007 2.220 0.799 0.567 0.862 0.534 CB 1.608 59 residues pruned to eliminate duplicates Z: 61 45.381 2.190 0.817 0.553 0.883 0.617 CB 1.583 61 residues pruned to eliminate duplicates Z: 51 43.405 2.224 0.792 0.538 0.920 0.640 CB 1.613 51 residues pruned to eliminate duplicates Z: 54 43.436 2.179 0.887 0.535 0.925 0.660 CB 1.516 54 residues pruned to eliminate duplicates Z: 39 45.902 2.223 0.937 0.691 0.947 0.658 CB 1.533 39 residues pruned to eliminate duplicates Z: 38 47.008 2.219 1.008 0.706 0.919 0.676 CB 1.566 38 residues pruned to eliminate duplicates Z: 90 63.422 2.234 0.878 0.571 0.944 0.607 CB 1.586 90 residues pruned to eliminate duplicates Z: 92 60.840 2.210 0.892 0.555 0.956 0.659 CB 1.512 92 residues pruned to eliminate duplicates Z: 51 47.162 2.216 0.878 0.564 0.940 0.620 CB 1.602 51 residues pruned to eliminate duplicates Z: 89 60.793 2.212 0.864 0.568 0.932 0.693 CB 1.580 89 residues pruned to eliminate duplicates Z: 61 53.993 2.211 0.922 0.602 0.950 0.683 CB 1.567 61 residues pruned to eliminate duplicates Z: 57 53.982 2.256 0.919 0.592 0.964 0.625 CB 1.582 57 residues pruned to eliminate duplicates Z: 31 40.978 2.209 1.063 0.675 0.900 0.667 CB 1.552 31 residues pruned to eliminate duplicates Z: 52 45.915 2.210 0.908 0.564 0.922 0.588 CB 1.555 52 residues pruned to eliminate duplicates Z: 39 48.634 2.189 1.076 0.646 0.947 0.684 CB 1.599 39 residues pruned to eliminate duplicates Z: 41 48.541 2.187 1.063 0.666 0.950 0.700 CB 1.535 41 residues pruned to eliminate duplicates Z: 56 47.823 2.223 0.875 0.528 0.964 0.545 CB 1.562 56 residues pruned to eliminate duplicates Z: 112 71.459 2.244 0.896 0.588 0.937 0.631 CB 1.564 112 residues pruned to eliminate duplicates Z: 30 45.868 2.216 1.046 0.700 0.966 0.655 CB 1.622 30 residues pruned to eliminate duplicates Z: 52 45.848 2.193 0.891 0.546 0.922 0.608 CB 1.606 52 residues pruned to eliminate duplicates Z: 61 50.166 2.219 0.913 0.560 0.950 0.667 CB 1.516 61 residues pruned to eliminate duplicates Z: 48 48.857 2.167 1.071 0.631 0.957 0.574 CB 1.467 48 residues pruned to eliminate duplicates Z: 58 52.168 2.276 0.868 0.585 0.947 0.509 CB 1.582 58 residues pruned to eliminate duplicates Z: 38 51.081 2.225 1.156 0.714 0.946 0.568 CB 1.524 38 residues pruned to eliminate duplicates Z: 39 46.448 2.207 1.045 0.697 0.895 0.684 CB 1.559 39 residues pruned to eliminate duplicates Z: 57 42.490 2.146 0.912 0.529 0.929 0.554 CB 1.449 57 residues pruned to eliminate duplicates Z: 50 51.757 2.254 0.983 0.619 0.939 0.735 CB 1.575 50 residues pruned to eliminate duplicates Z: 55 47.756 2.182 0.939 0.539 0.963 0.537 CB 1.535 55 residues pruned to eliminate duplicates Z: 61 49.933 2.218 0.876 0.573 0.950 0.583 CB 1.521 61 residues pruned to eliminate duplicates Z: 59 55.429 2.227 1.026 0.592 0.948 0.552 CB 1.558 59 residues pruned to eliminate duplicates Z: 52 40.478 2.166 0.916 0.509 0.922 0.471 CB 1.470 52 residues pruned to eliminate duplicates Z: 60 49.947 2.204 0.934 0.564 0.915 0.576 CB 1.566 60 residues pruned to eliminate duplicates Z: 59 54.992 2.253 0.907 0.575 0.983 0.552 CB 1.591 59 residues pruned to eliminate duplicates Z: 58 53.288 2.272 0.945 0.603 0.930 0.702 CB 1.557 58 residues pruned to eliminate duplicates Z: 50 43.472 2.194 0.950 0.523 0.918 0.714 CB 1.545 50 residues pruned to eliminate duplicates Z: 59 45.677 2.198 0.903 0.563 0.931 0.466 CB 1.449 59 residues pruned to eliminate duplicates Z: 59 49.590 2.225 0.901 0.536 0.948 0.603 CB 1.566 59 residues pruned to eliminate duplicates Z: 52 45.265 2.209 0.944 0.541 0.922 0.608 CB 1.539 52 residues pruned to eliminate duplicates Z: 59 49.407 2.235 0.910 0.583 0.914 0.638 CB 1.536 59 residues pruned to eliminate duplicates Z: 60 48.591 2.242 0.839 0.561 0.932 0.593 CB 1.551 60 residues pruned to eliminate duplicates Z: 60 47.610 2.216 0.887 0.576 0.932 0.508 CB 1.478 60 residues pruned to eliminate duplicates Z: 56 39.836 2.152 0.880 0.528 0.836 0.582 CB 1.545 56 residues pruned to eliminate duplicates Z: 58 54.429 2.255 0.949 0.587 0.982 0.649 CB 1.536 58 residues pruned to eliminate duplicates Z: 59 50.853 2.258 0.893 0.574 0.966 0.552 CB 1.506 59 residues pruned to eliminate duplicates Z: 8 6.027 1.973 0.068 0.423 0.857 0.286 N 1.367 8 residues pruned to eliminate duplicates Z: 60 54.037 2.251 0.967 0.580 0.949 0.695 CB 1.549 60 residues pruned to eliminate duplicates Z: 60 51.377 2.225 0.931 0.601 0.966 0.508 CB 1.464 60 residues pruned to eliminate duplicates Z: 29 25.120 1.896 0.678 0.697 0.964 0.750 CB 1.293 29 residues pruned to eliminate duplicates Z: 41 27.410 1.912 0.832 0.584 0.925 0.600 CB 1.234 41 residues pruned to eliminate duplicates Z: 108 62.582 2.154 0.819 0.581 0.925 0.682 CB 1.544 109 residues pruned to eliminate duplicates Z: 18 33.647 1.953 0.857 0.949 1.000 0.882 CB 1.553 17 residues pruned to eliminate duplicates Z: 19 34.943 1.909 0.958 0.947 1.000 0.778 CA 1.522 19 residues pruned to eliminate duplicates Z: 29 23.621 1.888 0.694 0.687 0.893 0.607 CB 1.317 29 residues pruned to eliminate duplicates Z: 28 28.352 1.915 0.823 0.714 0.963 0.741 CB 1.336 28 residues pruned to eliminate duplicates Z: 61 42.892 2.107 0.770 0.560 0.950 0.650 CB 1.475 61 residues pruned to eliminate duplicates Z: 18 32.322 1.963 0.813 0.932 1.000 0.706 CB 1.538 18 residues pruned to eliminate duplicates Z: 50 33.591 2.002 0.694 0.562 0.959 0.490 CB 1.390 50 residues pruned to eliminate duplicates Z: 28 24.728 1.922 0.686 0.717 0.926 0.444 CB 1.304 28 residues pruned to eliminate duplicates Z: 50 31.490 1.997 0.740 0.531 0.939 0.612 CB 1.337 50 residues pruned to eliminate duplicates Z: 21 28.491 1.919 0.851 0.802 0.950 0.500 CB 1.450 21 residues pruned to eliminate duplicates Z: 28 29.130 1.940 0.859 0.732 0.963 0.667 CB 1.310 28 residues pruned to eliminate duplicates Z: 18 34.457 1.933 0.967 0.936 1.000 0.471 CA 1.531 18 residues pruned to eliminate duplicates Z: 50 34.409 2.006 0.755 0.566 0.980 0.490 CB 1.337 50 residues pruned to eliminate duplicates Z: 27 27.932 1.906 0.812 0.786 0.962 0.462 CB 1.283 27 residues pruned to eliminate duplicates Z: 29 26.691 1.827 0.796 0.725 1.000 0.571 CB 1.255 29 residues pruned to eliminate duplicates Z: 60 42.174 2.106 0.773 0.548 0.966 0.576 CB 1.452 60 residues pruned to eliminate duplicates Z: 49 34.779 2.001 0.752 0.607 0.979 0.438 CB 1.322 49 residues pruned to eliminate duplicates Z: 18 12.719 1.975 0.692 0.439 0.941 0.529 CB 1.045 18 residues pruned to eliminate duplicates Z: 28 26.265 1.920 0.836 0.708 0.963 0.519 CB 1.233 28 residues pruned to eliminate duplicates Z: 25 10.442 1.856 0.609 0.316 0.833 0.458 CB 1.050 25 residues pruned to eliminate duplicates Z: 36 29.460 1.973 0.897 0.621 0.943 0.400 CB 1.259 36 residues pruned to eliminate duplicates Z: 27 29.222 1.927 0.883 0.738 1.000 0.577 CB 1.276 27 residues pruned to eliminate duplicates Z: 6 6.234 1.625 0.937 0.307 1.000 0.600 CA 1.099 6 residues pruned to eliminate duplicates Z: 81 59.112 2.241 0.836 0.527 0.963 0.688 CB 1.624 81 residues pruned to eliminate duplicates Z: 10 8.216 2.124 0.690 0.206 0.778 0.333 CB 1.391 10 residues pruned to eliminate duplicates Z: 20 17.221 2.143 0.582 0.333 0.947 0.526 CB 1.476 20 residues pruned to eliminate duplicates Z: 21 20.171 2.122 0.693 0.364 1.000 0.600 CB 1.453 21 residues pruned to eliminate duplicates Z: 91 73.891 2.270 0.951 0.612 0.956 0.744 CB 1.655 81 residues pruned to eliminate duplicates Z: 14 29.112 2.287 0.623 0.803 1.000 0.692 CA 1.669 14 residues pruned to eliminate duplicates Z: 74 51.022 2.263 0.779 0.584 0.904 0.658 CB 1.513 74 residues pruned to eliminate duplicates Z: 114 69.457 2.253 0.895 0.588 0.912 0.593 CB 1.544 114 residues pruned to eliminate duplicates Z: 69 53.612 2.245 0.900 0.578 0.912 0.603 CB 1.551 69 residues pruned to eliminate duplicates Z: 114 71.663 2.246 0.880 0.597 0.956 0.646 CB 1.523 114 residues pruned to eliminate duplicates Z: 76 55.371 2.252 0.848 0.582 0.933 0.667 CB 1.520 76 residues pruned to eliminate duplicates Z: 69 51.159 2.244 0.820 0.572 0.897 0.721 CB 1.579 69 residues pruned to eliminate duplicates Z: 62 60.462 2.301 0.937 0.654 0.934 0.721 CB 1.611 62 residues pruned to eliminate duplicates Z: 48 45.602 2.278 0.885 0.563 0.894 0.574 CB 1.629 48 residues pruned to eliminate duplicates Z: 120 80.181 2.280 0.988 0.610 0.941 0.655 CB 1.553 120 residues pruned to eliminate duplicates Z: 12 27.236 2.382 1.057 0.611 0.909 0.636 CB 1.659 12 residues pruned to eliminate duplicates Z: 47 41.130 2.254 0.801 0.522 0.913 0.630 CB 1.601 47 residues pruned to eliminate duplicates Z: 49 33.883 2.153 0.700 0.499 0.917 0.625 CB 1.460 49 residues pruned to eliminate duplicates Z: 47 41.590 2.275 0.854 0.558 0.870 0.674 CB 1.580 47 residues pruned to eliminate duplicates Z: 70 47.047 2.237 0.768 0.565 0.884 0.623 CB 1.521 70 residues pruned to eliminate duplicates Z: 46 40.697 2.195 0.794 0.522 0.956 0.622 CB 1.578 46 residues pruned to eliminate duplicates Z: 31 44.855 2.359 0.793 0.671 0.967 0.700 CB 1.710 31 residues pruned to eliminate duplicates Z: 47 42.727 2.267 0.874 0.556 0.870 0.630 CB 1.614 47 residues pruned to eliminate duplicates Z: 69 53.514 2.253 0.823 0.598 0.912 0.647 CB 1.580 69 residues pruned to eliminate duplicates Z: 39 35.500 2.187 0.742 0.571 0.921 0.658 CB 1.533 39 residues pruned to eliminate duplicates Z: 63 51.571 2.259 0.855 0.618 0.903 0.661 CB 1.548 63 residues pruned to eliminate duplicates Z: 37 36.324 2.207 0.907 0.546 0.889 0.694 CB 1.547 37 residues pruned to eliminate duplicates Z: 39 39.735 2.166 0.913 0.574 0.947 0.684 CB 1.529 39 residues pruned to eliminate duplicates Z: 38 40.674 2.207 0.951 0.576 0.919 0.730 CB 1.571 38 residues pruned to eliminate duplicates Z: 36 38.543 2.233 0.841 0.569 0.943 0.657 CB 1.572 36 residues pruned to eliminate duplicates Z: 69 60.089 2.261 0.904 0.612 0.956 0.632 CB 1.593 69 residues pruned to eliminate duplicates Z: 38 44.823 2.232 1.035 0.565 0.973 0.649 CB 1.566 38 residues pruned to eliminate duplicates Z: 37 37.545 2.213 0.854 0.566 0.917 0.667 CB 1.560 37 residues pruned to eliminate duplicates Z: 38 37.808 2.175 0.902 0.569 0.946 0.703 CB 1.487 38 residues pruned to eliminate duplicates Z: 47 52.645 2.263 1.050 0.624 0.978 0.739 CB 1.522 47 residues pruned to eliminate duplicates Z: 37 36.465 2.170 0.763 0.594 0.944 0.722 CB 1.538 37 residues pruned to eliminate duplicates Z: 84 59.229 2.191 0.888 0.572 0.928 0.663 CB 1.581 84 residues pruned to eliminate duplicates Z: 37 47.393 2.248 0.980 0.622 1.000 0.694 CB 1.582 37 residues pruned to eliminate duplicates Z: 43 32.755 2.123 0.812 0.542 0.905 0.619 CB 1.394 43 residues pruned to eliminate duplicates Z: 28 39.953 2.252 1.034 0.619 0.963 0.741 CB 1.557 28 residues pruned to eliminate duplicates Z: 41 39.020 2.150 1.048 0.527 0.900 0.700 CB 1.516 41 residues pruned to eliminate duplicates Z: 45 41.480 2.222 1.022 0.592 0.886 0.636 CB 1.438 45 residues pruned to eliminate duplicates Z: 42 44.463 2.243 0.999 0.597 0.951 0.561 CB 1.484 42 residues pruned to eliminate duplicates Z: 42 46.702 2.243 1.096 0.605 0.927 0.707 CB 1.515 42 residues pruned to eliminate duplicates Z: 121 74.703 2.234 0.987 0.585 0.942 0.567 CB 1.504 121 residues pruned to eliminate duplicates Z: 28 39.552 2.254 0.980 0.690 0.963 0.741 CB 1.488 28 residues pruned to eliminate duplicates Z: 36 44.398 2.259 0.971 0.605 0.971 0.743 CB 1.570 36 residues pruned to eliminate duplicates Z: 67 49.055 2.197 0.805 0.587 0.955 0.530 CB 1.467 67 residues pruned to eliminate duplicates Z: 38 44.047 2.165 1.074 0.584 0.973 0.676 CB 1.529 38 residues pruned to eliminate duplicates Z: 43 43.969 2.215 1.021 0.589 0.929 0.667 CB 1.499 43 residues pruned to eliminate duplicates Z: 37 48.154 2.258 1.095 0.610 0.972 0.750 CB 1.572 37 residues pruned to eliminate duplicates Z: 40 41.761 2.125 0.999 0.574 0.974 0.564 CB 1.504 40 residues pruned to eliminate duplicates Z: 37 42.880 2.222 1.003 0.577 0.944 0.639 CB 1.579 37 residues pruned to eliminate duplicates Z: 37 45.929 2.252 1.021 0.623 0.944 0.722 CB 1.586 37 residues pruned to eliminate duplicates Z: 40 36.441 2.177 0.921 0.535 0.897 0.667 CB 1.502 40 residues pruned to eliminate duplicates Z: 40 38.558 2.202 0.903 0.571 0.949 0.590 CB 1.450 40 residues pruned to eliminate duplicates Z: 129 71.048 2.195 0.894 0.578 0.953 0.648 CB 1.470 129 residues pruned to eliminate duplicates Z: 55 36.882 2.090 0.735 0.470 0.944 0.537 CB 1.511 55 residues pruned to eliminate duplicates Z: 115 63.591 2.196 0.821 0.546 0.912 0.588 CB 1.561 115 residues pruned to eliminate duplicates Z: 107 62.162 2.203 0.848 0.546 0.896 0.613 CB 1.582 107 residues pruned to eliminate duplicates Z: 48 31.221 1.998 0.695 0.570 0.979 0.489 CB 1.284 48 residues pruned to eliminate duplicates Z: 49 31.550 1.996 0.715 0.546 0.979 0.375 CB 1.300 49 residues pruned to eliminate duplicates Z: 15 9.170 1.958 0.222 0.292 0.857 0.429 CB 1.510 15 residues pruned to eliminate duplicates Z: 107 61.276 2.163 0.857 0.575 0.915 0.604 CB 1.507 107 residues pruned to eliminate duplicates Z: 107 65.062 2.160 0.836 0.588 0.943 0.623 CB 1.552 107 residues pruned to eliminate duplicates Z: 24 17.540 2.036 0.737 0.312 0.913 0.565 CB 1.395 24 residues pruned to eliminate duplicates Z: 82 50.694 2.206 0.781 0.490 0.901 0.593 CB 1.608 82 residues pruned to eliminate duplicates Z: 22 16.224 2.022 0.725 0.312 0.857 0.524 CB 1.458 22 residues pruned to eliminate duplicates Z: 74 53.123 2.186 0.818 0.556 0.918 0.644 CB 1.615 74 residues pruned to eliminate duplicates Z: 83 53.939 2.204 0.857 0.535 0.890 0.671 CB 1.579 83 residues pruned to eliminate duplicates Z: 74 54.801 2.196 0.900 0.559 0.918 0.658 CB 1.581 74 residues pruned to eliminate duplicates Z: 23 35.881 2.183 0.908 0.702 0.909 0.727 CB 1.681 23 residues pruned to eliminate duplicates Z: 64 60.342 2.255 0.947 0.629 0.937 0.746 CB 1.639 64 residues pruned to eliminate duplicates Z: 64 57.097 2.228 0.964 0.610 0.921 0.619 CB 1.608 64 residues pruned to eliminate duplicates Z: 62 58.389 2.242 0.957 0.639 0.918 0.738 CB 1.629 62 residues pruned to eliminate duplicates Z: 15 30.205 2.276 0.998 0.669 0.929 0.786 CB 1.635 15 residues pruned to eliminate duplicates Z: 61 62.041 2.283 0.990 0.628 0.933 0.700 CB 1.674 61 residues pruned to eliminate duplicates Z: 13 38.690 2.459 0.974 0.774 1.000 0.917 CB 1.807 13 residues pruned to eliminate duplicates Z: 62 56.969 2.257 0.839 0.628 0.934 0.672 CB 1.667 62 residues pruned to eliminate duplicates Z: 65 48.849 2.204 0.810 0.600 0.875 0.719 CB 1.591 65 residues pruned to eliminate duplicates Z: 63 57.547 2.240 0.872 0.639 0.935 0.661 CB 1.636 63 residues pruned to eliminate duplicates Z: 64 52.556 2.196 0.846 0.598 0.921 0.683 CB 1.617 64 residues pruned to eliminate duplicates Z: 50 46.953 2.191 0.922 0.586 0.918 0.612 CB 1.597 50 residues pruned to eliminate duplicates Z: 47 51.738 2.244 0.906 0.616 0.957 0.696 CB 1.670 47 residues pruned to eliminate duplicates Z: 68 52.793 2.183 0.830 0.608 0.910 0.731 CB 1.601 68 residues pruned to eliminate duplicates Z: 100 67.470 2.242 0.880 0.593 0.929 0.646 CB 1.584 100 residues pruned to eliminate duplicates Z: 63 58.472 2.239 0.894 0.635 0.952 0.661 CB 1.622 63 residues pruned to eliminate duplicates Z: 76 55.284 2.177 0.813 0.591 0.933 0.653 CB 1.588 76 residues pruned to eliminate duplicates Z: 66 47.587 2.180 0.782 0.559 0.892 0.677 CB 1.609 66 residues pruned to eliminate duplicates Z: 45 43.535 2.159 0.866 0.562 0.955 0.705 CB 1.607 45 residues pruned to eliminate duplicates Z: 41 46.441 2.231 0.928 0.609 0.950 0.725 CB 1.620 41 residues pruned to eliminate duplicates Z: 99 62.972 2.213 0.817 0.573 0.939 0.694 CB 1.571 99 residues pruned to eliminate duplicates Z: 39 43.197 2.264 0.819 0.598 0.947 0.711 CB 1.637 39 residues pruned to eliminate duplicates Z: 63 53.972 2.241 0.870 0.586 0.919 0.661 CB 1.638 63 residues pruned to eliminate duplicates Z: 44 43.804 2.167 0.893 0.561 0.953 0.744 CB 1.610 44 residues pruned to eliminate duplicates Z: 41 46.719 2.205 0.936 0.572 0.975 0.725 CB 1.656 41 residues pruned to eliminate duplicates Z: 42 39.159 2.186 0.882 0.556 0.927 0.683 CB 1.519 42 residues pruned to eliminate duplicates Z: 37 38.629 2.205 0.859 0.530 0.917 0.667 CB 1.662 37 residues pruned to eliminate duplicates Z: 36 41.266 2.234 0.994 0.566 0.886 0.714 CB 1.658 36 residues pruned to eliminate duplicates Z: 45 45.292 2.151 0.886 0.570 0.977 0.727 CB 1.609 45 residues pruned to eliminate duplicates Z: 62 64.403 2.264 1.039 0.635 0.934 0.672 CB 1.685 62 residues pruned to eliminate duplicates Z: 36 45.576 2.260 1.007 0.566 0.943 0.714 CA 1.689 36 residues pruned to eliminate duplicates Z: 40 49.330 2.254 0.933 0.620 0.974 0.821 CB 1.661 40 residues pruned to eliminate duplicates Z: 35 42.658 2.227 0.918 0.583 0.941 0.735 CA 1.680 35 residues pruned to eliminate duplicates Z: 46 33.307 2.130 0.680 0.496 0.911 0.600 CB 1.529 46 residues pruned to eliminate duplicates Z: 37 38.080 2.217 0.829 0.591 0.917 0.722 CA 1.565 37 residues pruned to eliminate duplicates Z: 36 53.360 2.296 1.021 0.608 1.000 0.714 CB 1.755 36 residues pruned to eliminate duplicates Z: 46 50.852 2.210 0.922 0.604 0.978 0.667 CB 1.654 46 residues pruned to eliminate duplicates Z: 36 45.485 2.259 0.919 0.576 0.943 0.686 CB 1.748 36 residues pruned to eliminate duplicates Z: 63 54.158 2.214 0.868 0.636 0.935 0.677 CB 1.564 63 residues pruned to eliminate duplicates Z: 36 39.685 2.193 0.888 0.568 0.943 0.771 CA 1.609 36 residues pruned to eliminate duplicates Z: 36 51.352 2.272 1.001 0.628 1.000 0.743 CB 1.693 36 residues pruned to eliminate duplicates Z: 35 46.546 2.251 0.971 0.590 0.941 0.794 CA 1.755 35 residues pruned to eliminate duplicates Z: 99 60.361 2.205 0.917 0.570 0.867 0.571 CB 1.555 99 residues pruned to eliminate duplicates Z: 35 48.775 2.258 1.131 0.589 0.941 0.735 CB 1.696 35 residues pruned to eliminate duplicates Z: 41 49.432 2.229 0.965 0.606 1.000 0.775 CB 1.614 41 residues pruned to eliminate duplicates Z: 43 42.274 2.182 0.927 0.590 0.905 0.714 CB 1.573 43 residues pruned to eliminate duplicates Z: 37 43.621 2.218 1.007 0.571 0.944 0.778 CB 1.614 37 residues pruned to eliminate duplicates Z: 120 75.167 2.217 0.891 0.606 0.924 0.672 CB 1.608 120 residues pruned to eliminate duplicates Z: 42 50.246 2.210 1.080 0.604 0.951 0.732 CB 1.625 42 residues pruned to eliminate duplicates Z: 35 55.020 2.278 1.171 0.610 1.000 0.765 CB 1.718 35 residues pruned to eliminate duplicates Z: 35 54.411 2.263 1.177 0.616 1.000 0.765 CA 1.698 35 residues pruned to eliminate duplicates Z: 36 44.354 2.226 0.927 0.590 0.943 0.714 CB 1.702 36 residues pruned to eliminate duplicates Z: 41 48.684 2.222 0.975 0.612 0.975 0.725 CB 1.618 41 residues pruned to eliminate duplicates Z: 36 42.442 2.205 0.898 0.578 0.971 0.771 CA 1.638 36 residues pruned to eliminate duplicates Z: 36 47.112 2.221 1.061 0.592 0.943 0.714 CB 1.689 36 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 222 B: 4 CC for partial structure against native data = 41.81 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.793 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.06 - 3.21 - 2.79 - 2.53 - 2.35 - 2.21 - 2.10 - 2.00 - 1.92 - 1.86 0.732 0.725 0.684 0.724 0.743 0.768 0.738 0.676 0.654 0.635 0.890 0.876 0.840 0.880 0.896 0.915 0.888 0.820 0.796 0.765 N 2663 2636 2709 2678 2611 2644 2589 2892 2727 2306 Estimated mean FOM = 0.708 Pseudo-free CC = 72.86 % Best trace (cycle 4 with CC 41.81%) was saved as ./2i8d-1.7-parrot-hancs/2i8d-1.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.9 - FFTs and peak-searches 10.2 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 690.0 - Tripeptide search 8715.3 - Chain tracing 0.0 - NCS analysis 11.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:12:54 Total time: 9430.11 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 157.94 Used memory is bytes: 21181536