null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:27:09 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: ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.ins Phases from ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.phi Native data from ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.hkl Listing output to ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.lst Phases output to ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.phs Poly-Ala trace output to ./2nlv-1.3-parrot-hancs/2nlv-1.3-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 1 21 1 Allowed origin shift code: 2 53164 Reflections read from file ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.phi 53164 Reflections read from file ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.hkl 53164 Unique data, highest resolution = 1.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000017h^2 +0.000521k^2 -0.000120l^2 +0.000000kl +0.000090hl +0.000000hk 226 Reflections with d > 1.500 and 0 in range 1.500 > d > 1.300 added Density sharpening factor set to 1.80 Fourier grid = 128 x 128 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.717 = 0.300, Contrast = 0.286, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.377, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.480, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.511, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.529, Connect. = 0.824 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.831 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1716 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 60.700 2.365 1.212 0.920 0.955 0.909 CB 1.826 B: 46 46.814 2.334 1.004 0.448 0.933 0.511 CB 1.687 C: 24 60.190 2.339 1.125 0.900 0.957 0.870 CB 1.885 24 residues pruned to eliminate duplicates D: 24 61.659 2.335 1.062 0.935 1.000 0.913 CB 1.861 23 residues pruned to eliminate duplicates E: 56 53.261 2.397 1.041 0.453 0.873 0.509 CB 1.766 39 residues pruned to eliminate duplicates F: 23 49.718 2.514 1.454 0.583 0.909 0.727 CB 1.745 23 residues pruned to eliminate duplicates G: 24 63.823 2.339 1.196 0.912 1.000 0.913 CB 1.836 25 residues pruned to eliminate duplicates H: 24 55.054 2.361 0.992 0.901 0.913 0.826 CB 1.908 24 residues pruned to eliminate duplicates I: 7 11.234 1.772 0.557 0.779 1.000 0.833 CA 1.300 J: 25 58.630 2.287 1.207 0.884 0.958 0.875 CB 1.787 24 residues pruned to eliminate duplicates K: 17 39.317 2.498 1.270 0.549 0.875 0.750 CB 1.888 L: 18 37.028 2.421 1.361 0.501 0.882 0.765 CB 1.778 18 residues pruned to eliminate duplicates M: 25 61.477 2.314 1.296 0.890 0.917 0.792 CB 1.854 25 residues pruned to eliminate duplicates N: 24 56.792 2.336 1.000 0.910 1.000 0.783 CB 1.797 24 residues pruned to eliminate duplicates O: 25 64.878 2.298 1.370 0.894 0.958 0.833 CB 1.820 24 residues pruned to eliminate duplicates P: 35 34.241 2.089 1.055 0.508 0.941 0.529 CB 1.442 17 residues pruned to eliminate duplicates Q: 20 42.871 2.136 0.953 0.909 1.000 0.789 C 1.673 R: 25 34.912 2.191 0.948 0.541 0.958 0.583 CB 1.673 7 residues pruned to eliminate duplicates S: 20 43.752 2.101 1.023 0.896 1.000 0.842 CA 1.691 20 residues pruned to eliminate duplicates T: 44 65.091 2.351 1.095 0.701 0.953 0.721 CB 1.759 20 residues pruned to eliminate duplicates U: 21 30.208 2.180 0.871 0.565 0.850 0.700 CB 1.829 21 residues pruned to eliminate duplicates V: 63 61.974 2.403 1.121 0.466 0.919 0.548 CB 1.739 63 residues pruned to eliminate duplicates W: 23 74.654 2.393 1.410 0.929 1.000 0.909 C 1.932 25 residues pruned to eliminate duplicates X: 20 35.840 2.075 0.745 0.862 1.000 0.789 CB 1.667 20 residues pruned to eliminate duplicates Y: 17 30.252 2.291 1.173 0.526 0.812 0.688 C 1.823 17 residues pruned to eliminate duplicates Z: 38 44.744 2.384 0.994 0.440 0.892 0.405 CB 1.846 38 residues pruned to eliminate duplicates Z: 17 30.375 2.238 1.055 0.537 1.000 0.688 C 1.593 17 residues pruned to eliminate duplicates Z: 24 38.024 2.415 1.065 0.537 0.913 0.652 CB 1.679 24 residues pruned to eliminate duplicates Z: 17 38.149 2.505 1.313 0.524 0.875 0.688 CB 1.838 17 residues pruned to eliminate duplicates Z: 18 24.905 2.378 0.911 0.471 0.882 0.647 CB 1.552 19 residues pruned to eliminate duplicates Z: 40 40.076 2.311 1.025 0.421 0.872 0.615 CB 1.708 40 residues pruned to eliminate duplicates Z: 24 51.211 2.456 1.274 0.537 0.957 0.739 CB 1.929 24 residues pruned to eliminate duplicates Z: 24 66.537 2.354 1.356 0.897 0.957 0.870 CB 1.872 24 residues pruned to eliminate duplicates Z: 25 64.475 2.311 1.274 0.891 1.000 0.750 CB 1.800 25 residues pruned to eliminate duplicates Z: 11 21.983 2.092 0.472 0.907 1.000 0.800 CA 1.605 11 residues pruned to eliminate duplicates Z: 16 49.685 2.325 1.485 0.855 0.867 0.867 C 1.892 16 residues pruned to eliminate duplicates Z: 24 62.680 2.309 1.196 0.908 1.000 0.696 CB 1.830 24 residues pruned to eliminate duplicates Z: 30 47.426 2.230 0.791 0.735 1.000 0.759 C 1.785 30 residues pruned to eliminate duplicates Z: 25 70.692 2.313 1.390 0.902 1.000 0.833 CA 1.862 24 residues pruned to eliminate duplicates Z: 25 69.172 2.316 1.448 0.901 0.958 0.708 CB 1.856 25 residues pruned to eliminate duplicates Z: 39 44.574 2.348 1.198 0.451 0.895 0.526 CB 1.647 39 residues pruned to eliminate duplicates Z: 20 43.308 2.046 1.089 0.951 1.000 0.947 CB 1.602 20 residues pruned to eliminate duplicates Z: 19 44.267 2.207 0.962 0.912 1.000 0.889 CB 1.707 19 residues pruned to eliminate duplicates Z: 14 21.935 1.996 1.197 0.472 0.923 0.692 CB 1.547 14 residues pruned to eliminate duplicates Z: 25 59.947 2.294 1.232 0.890 0.958 0.792 CB 1.794 24 residues pruned to eliminate duplicates Z: 24 53.369 2.255 1.081 0.882 0.957 0.870 CB 1.795 24 residues pruned to eliminate duplicates Z: 10 24.723 2.197 0.568 0.913 1.000 0.889 CA 1.693 10 residues pruned to eliminate duplicates Z: 6 13.162 2.095 0.451 0.763 1.000 0.800 CA 1.532 6 residues pruned to eliminate duplicates Z: 20 25.461 2.212 1.159 0.501 0.842 0.632 CB 1.451 20 residues pruned to eliminate duplicates Z: 8 6.583 2.011 0.364 0.344 0.714 0.571 C 1.504 8 residues pruned to eliminate duplicates Z: 17 31.614 2.389 1.535 0.375 0.875 0.688 CB 1.703 17 residues pruned to eliminate duplicates Z: 20 38.025 2.129 0.794 0.914 1.000 1.000 CB 1.614 20 residues pruned to eliminate duplicates Z: 17 37.030 2.492 1.206 0.534 0.875 0.688 CB 1.861 17 residues pruned to eliminate duplicates Z: 24 64.812 2.337 1.161 0.913 1.000 0.826 C 1.895 24 residues pruned to eliminate duplicates Z: 11 14.548 2.061 0.644 0.405 0.900 0.400 CA 1.667 9 residues pruned to eliminate duplicates Z: 24 71.366 2.364 1.402 0.904 1.000 0.870 CB 1.866 25 residues pruned to eliminate duplicates Z: 10 26.916 2.151 0.718 0.903 1.000 0.889 C 1.731 10 residues pruned to eliminate duplicates Z: 42 55.766 2.275 0.938 0.675 0.951 0.780 CB 1.767 42 residues pruned to eliminate duplicates Z: 24 68.585 2.347 1.428 0.887 0.957 0.783 CA 1.892 23 residues pruned to eliminate duplicates Z: 26 28.756 2.267 0.886 0.471 0.880 0.440 CB 1.574 26 residues pruned to eliminate duplicates Z: 18 37.622 2.354 1.023 0.608 0.941 0.588 CB 1.838 19 residues pruned to eliminate duplicates Z: 19 44.196 2.199 0.900 0.927 1.000 1.000 CB 1.747 19 residues pruned to eliminate duplicates Z: 14 18.195 2.135 1.030 0.496 0.846 0.615 CB 1.381 14 residues pruned to eliminate duplicates Z: 18 45.797 2.208 1.000 0.934 1.000 0.941 CB 1.754 18 residues pruned to eliminate duplicates Z: 9 10.353 1.880 0.390 0.561 1.000 0.625 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 21.333 2.282 0.708 0.765 1.000 0.571 CA 1.636 8 residues pruned to eliminate duplicates Z: 20 36.138 2.095 0.905 0.874 0.947 0.842 CB 1.595 20 residues pruned to eliminate duplicates Z: 25 32.403 2.392 1.007 0.475 0.875 0.375 CB 1.615 25 residues pruned to eliminate duplicates Z: 9 18.579 2.049 0.786 0.806 1.000 0.875 CA 1.375 9 residues pruned to eliminate duplicates Z: 20 43.639 2.145 0.959 0.894 1.000 0.842 CB 1.709 20 residues pruned to eliminate duplicates Z: 14 18.628 2.137 1.132 0.445 0.846 0.538 CB 1.419 14 residues pruned to eliminate duplicates Z: 25 73.545 2.295 1.551 0.901 1.000 0.750 CB 1.831 25 residues pruned to eliminate duplicates Z: 49 62.435 2.436 1.252 0.495 0.917 0.625 CB 1.800 51 residues pruned to eliminate duplicates Z: 15 23.612 2.216 0.703 0.499 0.929 0.571 CA 1.803 15 residues pruned to eliminate duplicates Z: 27 38.627 2.329 1.145 0.474 0.962 0.731 CB 1.619 27 residues pruned to eliminate duplicates Z: 8 17.155 2.050 0.713 0.783 1.000 0.429 C 1.439 8 residues pruned to eliminate duplicates Z: 25 65.641 2.314 1.479 0.877 0.917 0.875 CB 1.851 25 residues pruned to eliminate duplicates Z: 18 13.964 1.948 0.419 0.491 0.941 0.529 CB 1.314 19 residues pruned to eliminate duplicates Z: 23 46.813 2.478 1.165 0.580 0.955 0.727 CB 1.804 23 residues pruned to eliminate duplicates Z: 8 6.327 1.837 0.798 0.539 0.714 0.571 CB 0.975 Z: 24 74.246 2.350 1.584 0.911 0.957 0.870 CB 1.889 25 residues pruned to eliminate duplicates Z: 23 62.901 2.327 1.402 0.893 0.955 0.909 CA 1.804 23 residues pruned to eliminate duplicates Z: 10 15.411 2.121 0.083 0.885 1.000 1.000 CA 1.615 10 residues pruned to eliminate duplicates Z: 41 57.534 2.245 1.028 0.682 0.950 0.725 C 1.778 41 residues pruned to eliminate duplicates Z: 29 30.869 2.020 0.955 0.509 0.857 0.536 CA 1.707 36 residues pruned to eliminate duplicates Z: 41 62.488 2.272 1.127 0.715 0.950 0.700 CB 1.771 41 residues pruned to eliminate duplicates Z: 18 33.714 2.169 0.667 0.939 1.000 0.941 CB 1.572 18 residues pruned to eliminate duplicates Z: 9 25.030 2.300 0.628 0.890 1.000 0.750 CB 1.700 9 residues pruned to eliminate duplicates Z: 19 44.372 2.176 0.941 0.931 1.000 1.000 CB 1.730 19 residues pruned to eliminate duplicates Z: 25 64.779 2.322 1.395 0.910 0.917 0.875 C 1.840 25 residues pruned to eliminate duplicates Z: 40 51.690 2.399 1.042 0.496 0.949 0.615 CB 1.788 40 residues pruned to eliminate duplicates Z: 17 36.523 2.396 1.331 0.504 0.938 0.750 CB 1.737 17 residues pruned to eliminate duplicates Z: 15 34.053 2.274 1.435 0.530 0.929 0.643 CB 1.718 15 residues pruned to eliminate duplicates Z: 8 27.070 2.246 1.158 0.758 1.000 0.714 CB 1.678 8 residues pruned to eliminate duplicates Z: 20 34.270 1.986 0.956 0.903 0.947 0.842 CB 1.523 20 residues pruned to eliminate duplicates Z: 53 44.432 2.278 0.964 0.459 0.865 0.500 CB 1.660 53 residues pruned to eliminate duplicates Z: 8 7.240 2.033 1.643 0.484 0.714 0.714 CB 0.725 6 residues pruned to eliminate duplicates Z: 13 25.679 2.219 1.016 0.583 0.917 0.667 CB 1.670 13 residues pruned to eliminate duplicates Z: 6 7.183 1.782 1.003 0.560 0.800 0.600 CB 1.061 Z: 15 15.688 2.041 1.192 0.456 0.786 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 25 33.594 2.315 0.970 0.517 0.917 0.708 CB 1.613 25 residues pruned to eliminate duplicates Z: 19 22.440 2.299 0.801 0.440 0.833 0.500 CB 1.630 19 residues pruned to eliminate duplicates Z: 24 64.218 2.347 1.136 0.898 1.000 0.870 CA 1.911 24 residues pruned to eliminate duplicates Z: 24 78.387 2.346 1.604 0.921 1.000 0.739 C 1.883 24 residues pruned to eliminate duplicates Z: 19 46.623 2.184 1.114 0.923 1.000 0.889 CB 1.673 19 residues pruned to eliminate duplicates Z: 10 18.384 1.977 0.793 0.782 0.889 0.778 C 1.517 10 residues pruned to eliminate duplicates Z: 20 44.295 2.301 1.118 0.644 0.947 0.684 CB 1.924 20 residues pruned to eliminate duplicates Z: 32 39.352 2.290 1.035 0.475 0.903 0.548 CB 1.722 32 residues pruned to eliminate duplicates Z: 6 11.206 2.232 0.411 0.784 0.800 0.800 CB 1.549 6 residues pruned to eliminate duplicates Z: 10 25.309 2.119 0.760 0.923 1.000 0.889 CA 1.590 10 residues pruned to eliminate duplicates Z: 19 48.821 2.184 1.230 0.879 1.000 0.722 CA 1.714 19 residues pruned to eliminate duplicates Z: 40 57.466 2.270 0.975 0.668 0.974 0.795 CB 1.803 40 residues pruned to eliminate duplicates Z: 17 27.952 2.405 0.880 0.479 0.938 0.688 CB 1.684 17 residues pruned to eliminate duplicates Z: 23 74.479 2.392 1.549 0.928 0.955 0.864 C 1.911 24 residues pruned to eliminate duplicates Z: 25 59.605 2.306 1.162 0.909 0.958 0.875 CB 1.808 25 residues pruned to eliminate duplicates Z: 15 18.193 2.096 0.796 0.387 0.857 0.571 CB 1.699 15 residues pruned to eliminate duplicates Z: 9 13.250 1.769 0.598 0.866 1.000 0.875 CB 1.213 Z: 10 9.031 1.840 0.375 0.549 1.000 0.889 CB 1.135 Z: 6 7.120 1.648 0.211 0.774 1.000 0.800 CA 1.253 6 residues pruned to eliminate duplicates Z: 25 59.953 2.270 1.151 0.906 1.000 0.708 CB 1.783 25 residues pruned to eliminate duplicates Z: 6 7.081 2.038 0.876 0.463 0.600 0.600 CA 1.433 6 residues pruned to eliminate duplicates Z: 20 40.820 2.136 0.861 0.906 1.000 0.947 CB 1.676 20 residues pruned to eliminate duplicates Z: 9 8.773 1.688 0.118 0.880 1.000 1.000 CB 1.191 9 residues pruned to eliminate duplicates Z: 7 8.969 1.855 0.833 0.532 0.667 0.500 O 1.565 7 residues pruned to eliminate duplicates Z: 62 63.291 2.423 1.183 0.487 0.902 0.607 CB 1.722 62 residues pruned to eliminate duplicates Z: 8 10.619 1.822 0.102 0.921 1.000 1.000 CA 1.407 8 residues pruned to eliminate duplicates Z: 24 62.214 2.311 1.182 0.909 1.000 0.652 CB 1.826 23 residues pruned to eliminate duplicates Z: 28 48.703 2.276 0.859 0.750 0.963 0.852 CB 1.841 28 residues pruned to eliminate duplicates Z: 9 23.031 2.231 1.411 0.524 0.875 0.750 CA 1.690 9 residues pruned to eliminate duplicates Z: 8 9.677 1.809 0.072 0.898 1.000 0.857 CB 1.349 8 residues pruned to eliminate duplicates Z: 43 37.619 2.207 0.831 0.488 0.929 0.476 CB 1.566 43 residues pruned to eliminate duplicates Z: 23 19.492 1.950 0.886 0.468 0.773 0.682 C 1.511 23 residues pruned to eliminate duplicates Z: 6 12.428 1.991 0.567 0.604 1.000 0.800 CB 1.613 Z: 7 9.150 1.964 1.565 0.434 0.833 0.500 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 11.323 2.188 0.501 0.767 0.800 0.600 CB 1.522 6 residues pruned to eliminate duplicates Z: 15 40.242 2.460 1.273 0.579 0.929 0.571 C 1.920 15 residues pruned to eliminate duplicates Z: 9 16.013 2.149 0.132 0.915 1.000 1.000 CA 1.645 9 residues pruned to eliminate duplicates Z: 19 45.701 2.351 1.188 0.653 0.944 0.778 CA 1.922 19 residues pruned to eliminate duplicates Z: 9 11.625 1.844 1.377 0.377 0.875 0.500 CA 1.222 9 residues pruned to eliminate duplicates Z: 33 67.175 2.289 1.283 0.781 0.969 0.781 C 1.831 33 residues pruned to eliminate duplicates Z: 19 41.262 2.200 0.800 0.925 1.000 0.944 CB 1.724 19 residues pruned to eliminate duplicates Z: 7 14.455 1.969 0.649 0.579 1.000 0.333 C 1.685 7 residues pruned to eliminate duplicates Z: 19 39.665 2.210 0.709 0.914 1.000 0.889 CB 1.750 19 residues pruned to eliminate duplicates Z: 6 3.400 1.730 -0.418 0.825 1.000 1.000 CB 1.141 6 residues pruned to eliminate duplicates Z: 16 20.481 2.111 1.072 0.497 0.800 0.400 CB 1.516 16 residues pruned to eliminate duplicates Z: 52 47.896 2.153 1.099 0.621 0.882 0.686 CB 1.499 52 residues pruned to eliminate duplicates Z: 20 35.106 2.097 0.708 0.849 1.000 0.842 CB 1.667 20 residues pruned to eliminate duplicates Z: 9 16.656 1.847 0.761 0.901 1.000 1.000 CB 1.293 9 residues pruned to eliminate duplicates Z: 6 12.281 1.810 0.583 0.792 1.000 1.000 C 1.484 6 residues pruned to eliminate duplicates Z: 6 15.553 1.955 0.698 0.847 1.000 0.800 CA 1.556 6 residues pruned to eliminate duplicates Z: 7 14.987 1.957 1.631 0.589 0.833 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 34 39.162 2.347 0.869 0.480 0.909 0.576 CB 1.744 34 residues pruned to eliminate duplicates Z: 19 39.839 2.166 0.873 0.898 1.000 0.889 CB 1.656 19 residues pruned to eliminate duplicates Z: 24 62.137 2.312 1.200 0.923 0.957 0.870 CB 1.871 24 residues pruned to eliminate duplicates Z: 25 29.608 2.129 0.904 0.572 0.917 0.833 CB 1.517 25 residues pruned to eliminate duplicates Z: 32 25.826 2.065 0.969 0.361 0.903 0.516 CB 1.466 31 residues pruned to eliminate duplicates Z: 7 13.044 1.805 0.751 0.819 0.833 0.667 CA 1.534 7 residues pruned to eliminate duplicates Z: 25 54.285 2.221 1.104 0.886 1.000 0.750 CB 1.711 25 residues pruned to eliminate duplicates Z: 9 8.687 1.934 0.776 0.412 0.750 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 38 53.347 2.413 1.171 0.512 0.946 0.595 CB 1.749 38 residues pruned to eliminate duplicates Z: 6 10.425 2.007 0.851 0.643 0.800 0.800 CA 1.373 6 residues pruned to eliminate duplicates Z: 10 19.522 2.192 1.511 0.446 0.778 0.667 CB 1.608 10 residues pruned to eliminate duplicates Z: 8 9.865 1.862 0.026 0.908 1.000 0.857 CB 1.385 8 residues pruned to eliminate duplicates Z: 36 41.101 2.213 0.901 0.628 0.914 0.686 CB 1.602 72 residues pruned to eliminate duplicates Z: 21 38.828 2.055 1.000 0.854 0.950 0.900 CB 1.642 21 residues pruned to eliminate duplicates Z: 26 32.805 2.328 1.012 0.473 0.920 0.440 CB 1.565 26 residues pruned to eliminate duplicates Z: 41 58.353 2.252 0.909 0.699 1.000 0.750 CB 1.790 41 residues pruned to eliminate duplicates Z: 6 4.750 1.669 0.377 0.427 0.800 0.800 O 1.246 6 residues pruned to eliminate duplicates Z: 25 33.051 2.332 0.964 0.493 0.917 0.417 CB 1.619 25 residues pruned to eliminate duplicates Z: 11 19.616 2.016 0.293 0.921 1.000 1.000 CA 1.674 11 residues pruned to eliminate duplicates Z: 17 12.957 1.867 0.568 0.409 0.875 0.688 C 1.392 17 residues pruned to eliminate duplicates Z: 19 41.126 2.171 1.036 0.896 0.944 0.944 CB 1.663 19 residues pruned to eliminate duplicates Z: 17 12.455 1.950 0.508 0.435 0.938 0.375 CB 1.209 10 residues pruned to eliminate duplicates Z: 20 41.001 2.144 0.873 0.893 1.000 0.842 CB 1.682 20 residues pruned to eliminate duplicates 6 1.864 1.603 -0.047 0.299 0.600 0.400 N 1.139 ? Z: 8 9.159 1.762 0.030 0.903 1.000 1.000 CB 1.360 7 residues pruned to eliminate duplicates Z: 10 7.855 1.516 0.154 0.873 0.889 0.667 CB 1.226 10 residues pruned to eliminate duplicates Z: 26 42.676 2.409 1.318 0.528 0.880 0.760 CB 1.690 26 residues pruned to eliminate duplicates Z: 18 44.045 2.442 1.415 0.545 0.941 0.824 CB 1.842 18 residues pruned to eliminate duplicates Z: 8 9.824 1.783 0.089 0.900 1.000 1.000 CB 1.366 8 residues pruned to eliminate duplicates Z: 7 13.811 2.134 1.362 0.504 0.833 0.833 CB 1.337 7 residues pruned to eliminate duplicates Z: 7 25.886 2.172 1.360 0.783 0.833 0.833 C 1.929 7 residues pruned to eliminate duplicates Z: 23 47.085 2.357 1.323 0.612 0.909 0.864 CB 1.814 Z: 6 8.294 1.922 0.882 0.436 0.800 0.800 C 1.370 Z: 14 59.989 2.434 1.595 0.838 1.000 0.923 CA 1.968 14 residues pruned to eliminate duplicates Z: 15 13.506 2.024 0.551 0.551 0.929 0.643 CB 1.178 15 residues pruned to eliminate duplicates Z: 19 39.883 2.319 1.368 0.622 0.944 0.778 CB 1.616 19 residues pruned to eliminate duplicates Z: 17 22.220 2.198 1.040 0.554 0.875 0.688 CB 1.344 17 residues pruned to eliminate duplicates Z: 16 25.149 2.112 0.966 0.625 1.000 0.800 CB 1.391 16 residues pruned to eliminate duplicates Z: 12 22.584 2.290 0.962 0.530 0.909 0.727 CB 1.619 12 residues pruned to eliminate duplicates Z: 11 15.724 2.305 1.098 0.386 0.900 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 10 19.933 2.146 0.478 0.884 1.000 0.889 CA 1.514 10 residues pruned to eliminate duplicates Z: 7 10.099 1.966 0.360 0.585 1.000 1.000 CB 1.421 6 residues pruned to eliminate duplicates Z: 15 19.930 2.194 0.910 0.460 0.857 0.571 CB 1.544 10 residues pruned to eliminate duplicates Z: 13 11.392 1.785 0.237 0.608 1.000 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 13 9.258 1.866 0.861 0.315 0.917 0.500 CB 1.031 10 residues pruned to eliminate duplicates Z: 10 9.656 1.819 0.498 0.623 0.889 0.667 CA 1.183 10 residues pruned to eliminate duplicates Z: 9 10.317 1.713 0.215 0.904 1.000 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 12.602 2.026 0.875 0.460 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 8 11.444 1.825 0.227 0.876 1.000 1.000 CB 1.404 8 residues pruned to eliminate duplicates 7 1.651 1.409 0.619 0.355 0.500 0.333 CB 0.691 ? Z: 65 47.341 2.026 0.795 0.616 0.938 0.672 CB 1.556 65 residues pruned to eliminate duplicates Z: 8 8.824 1.798 0.027 0.901 1.000 1.000 CB 1.289 8 residues pruned to eliminate duplicates Z: 6 5.679 1.784 -0.083 0.627 1.000 0.800 CB 1.377 6 residues pruned to eliminate duplicates Z: 36 45.281 2.371 1.113 0.392 0.943 0.629 CB 1.816 36 residues pruned to eliminate duplicates Z: 26 29.410 2.202 0.919 0.423 0.920 0.520 CB 1.640 26 residues pruned to eliminate duplicates Z: 24 49.848 2.429 1.418 0.564 0.913 0.739 CB 1.821 24 residues pruned to eliminate duplicates Z: 9 5.287 1.555 0.694 0.369 0.750 0.250 CB 1.090 9 residues pruned to eliminate duplicates Z: 48 61.586 2.445 1.226 0.489 0.936 0.660 CB 1.783 48 residues pruned to eliminate duplicates Z: 7 3.205 1.620 0.210 0.252 0.833 0.500 CA 1.064 7 residues pruned to eliminate duplicates Z: 7 6.529 1.834 1.234 0.527 0.833 0.500 CB 0.760 7 residues pruned to eliminate duplicates Z: 9 16.495 1.926 1.050 0.581 0.875 0.500 CA 1.562 9 residues pruned to eliminate duplicates Z: 9 16.666 2.064 0.313 0.918 1.000 1.000 CA 1.533 9 residues pruned to eliminate duplicates Z: 7 10.097 1.876 0.581 0.721 1.000 0.833 C 1.138 7 residues pruned to eliminate duplicates Z: 7 12.119 1.896 0.427 0.724 1.000 1.000 CB 1.494 7 residues pruned to eliminate duplicates Z: 48 52.284 2.373 1.215 0.433 0.894 0.574 CB 1.741 48 residues pruned to eliminate duplicates Z: 8 12.073 1.984 0.813 0.543 0.857 0.571 CA 1.419 14 residues pruned to eliminate duplicates Z: 14 16.248 2.207 0.827 0.474 0.769 0.385 CB 1.492 14 residues pruned to eliminate duplicates Z: 25 62.354 2.256 1.307 0.912 0.958 0.833 CB 1.808 25 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 86 B: 16 C: 28 D: 15 E: 25 F: 14 G: 21 CC for partial structure against native data = 38.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.393, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.530, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.829 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1754 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 70.525 2.393 1.197 0.908 1.000 0.917 CB 1.944 B: 26 66.438 2.339 1.253 0.880 0.960 0.800 C 1.903 26 residues pruned to eliminate duplicates C: 27 42.998 2.381 1.225 0.461 0.846 0.731 CA 1.958 D: 63 72.236 2.543 1.109 0.478 0.919 0.548 CB 1.903 27 residues pruned to eliminate duplicates E: 16 24.621 2.146 0.894 0.481 0.867 0.533 CA 1.840 16 residues pruned to eliminate duplicates F: 26 66.187 2.338 1.097 0.898 1.000 0.840 C 1.932 26 residues pruned to eliminate duplicates G: 11 24.050 2.213 0.605 0.757 0.900 0.900 CB 1.893 11 residues pruned to eliminate duplicates H: 63 70.347 2.515 1.056 0.485 0.903 0.597 CB 1.943 64 residues pruned to eliminate duplicates I: 25 74.819 2.412 1.314 0.885 1.000 0.833 CB 1.975 25 residues pruned to eliminate duplicates J: 17 40.748 2.502 1.226 0.525 0.875 0.688 CB 2.040 17 residues pruned to eliminate duplicates K: 10 27.216 2.345 0.526 0.888 1.000 0.667 CA 1.827 10 residues pruned to eliminate duplicates L: 25 69.891 2.414 1.233 0.911 0.958 0.875 C 1.957 25 residues pruned to eliminate duplicates M: 16 47.520 2.592 1.269 0.557 0.933 0.733 CA 2.114 17 residues pruned to eliminate duplicates N: 25 70.564 2.435 1.269 0.895 0.958 0.833 C 1.950 25 residues pruned to eliminate duplicates O: 25 61.699 2.410 0.960 0.868 1.000 0.750 C 1.950 25 residues pruned to eliminate duplicates P: 7 12.127 1.905 0.265 0.748 1.000 0.667 CB 1.646 Q: 18 40.011 2.285 0.650 0.937 1.000 0.941 CB 1.791 R: 60 72.500 2.542 1.096 0.477 0.915 0.559 CB 1.981 60 residues pruned to eliminate duplicates S: 31 33.919 2.333 0.968 0.463 0.867 0.600 CB 1.616 T: 19 49.799 2.273 0.970 0.928 1.000 0.889 CA 1.836 18 residues pruned to eliminate duplicates U: 25 71.650 2.411 1.210 0.886 1.000 0.792 C 1.980 25 residues pruned to eliminate duplicates V: 14 11.354 2.111 0.761 0.398 0.769 0.385 CB 1.227 W: 10 26.808 2.266 0.511 0.893 1.000 0.667 C 1.874 10 residues pruned to eliminate duplicates X: 20 47.002 2.235 0.910 0.901 1.000 0.842 C 1.803 19 residues pruned to eliminate duplicates Y: 14 20.494 2.185 0.726 0.549 0.923 0.769 CB 1.557 Z: 20 22.269 2.159 0.972 0.434 0.895 0.632 CB 1.435 18 residues pruned to eliminate duplicates Z: 25 74.311 2.432 1.383 0.892 0.958 0.875 C 1.962 25 residues pruned to eliminate duplicates Z: 24 75.885 2.465 1.393 0.927 0.957 0.826 C 1.965 24 residues pruned to eliminate duplicates Z: 16 32.002 2.541 0.858 0.477 0.933 0.533 CB 1.920 16 residues pruned to eliminate duplicates Z: 26 33.529 2.317 0.739 0.577 0.880 0.640 CB 1.756 21 residues pruned to eliminate duplicates Z: 12 9.306 1.873 0.653 0.469 0.818 0.545 CB 1.143 12 residues pruned to eliminate duplicates Z: 31 45.001 2.437 1.092 0.498 0.900 0.567 CB 1.794 31 residues pruned to eliminate duplicates Z: 25 62.574 2.411 1.128 0.882 0.917 0.792 C 1.965 25 residues pruned to eliminate duplicates Z: 6 16.331 2.299 0.490 0.783 1.000 0.600 CA 1.661 6 residues pruned to eliminate duplicates Z: 11 22.905 2.051 0.611 0.894 1.000 0.700 CA 1.572 11 residues pruned to eliminate duplicates Z: 12 22.439 2.096 0.463 0.880 1.000 0.818 CA 1.599 12 residues pruned to eliminate duplicates Z: 19 42.086 2.237 0.795 0.888 1.000 0.833 CB 1.779 19 residues pruned to eliminate duplicates Z: 21 37.016 2.327 1.148 0.452 0.950 0.650 CB 1.832 21 residues pruned to eliminate duplicates Z: 12 16.338 2.258 0.635 0.410 0.818 0.727 CB 1.792 12 residues pruned to eliminate duplicates Z: 46 65.475 2.379 1.001 0.691 0.933 0.689 CB 1.844 43 residues pruned to eliminate duplicates Z: 25 66.087 2.421 1.112 0.900 0.958 0.875 C 1.966 25 residues pruned to eliminate duplicates Z: 19 42.453 2.280 0.718 0.895 1.000 0.889 CB 1.831 19 residues pruned to eliminate duplicates Z: 64 69.897 2.527 1.045 0.472 0.921 0.603 CB 1.906 64 residues pruned to eliminate duplicates Z: 20 39.467 2.189 0.829 0.894 1.000 0.842 CB 1.623 20 residues pruned to eliminate duplicates Z: 7 9.634 2.117 1.019 0.388 0.667 0.667 CB 1.553 7 residues pruned to eliminate duplicates Z: 25 68.283 2.423 1.233 0.905 0.958 0.833 C 1.914 25 residues pruned to eliminate duplicates Z: 11 21.846 2.136 0.465 0.883 1.000 0.700 CA 1.596 11 residues pruned to eliminate duplicates Z: 18 39.545 2.272 0.658 0.936 1.000 1.000 CB 1.773 18 residues pruned to eliminate duplicates Z: 26 71.696 2.328 1.337 0.904 1.000 0.880 C 1.878 26 residues pruned to eliminate duplicates Z: 19 13.711 1.915 0.485 0.477 0.833 0.500 CB 1.395 Z: 11 20.891 2.175 0.250 0.893 1.000 0.900 CA 1.743 11 residues pruned to eliminate duplicates Z: 24 50.555 2.438 1.244 0.533 0.913 0.652 CB 2.043 24 residues pruned to eliminate duplicates Z: 17 38.686 2.529 1.217 0.475 0.938 0.812 CB 1.887 17 residues pruned to eliminate duplicates Z: 8 8.362 1.955 0.763 0.351 0.714 0.286 CB 1.509 8 residues pruned to eliminate duplicates Z: 30 43.786 2.258 0.758 0.715 0.931 0.759 C 1.810 30 residues pruned to eliminate duplicates Z: 19 42.734 2.262 0.846 0.914 0.944 0.944 CB 1.806 19 residues pruned to eliminate duplicates Z: 8 6.639 1.834 0.735 0.561 0.857 0.571 CB 0.867 8 residues pruned to eliminate duplicates Z: 19 50.118 2.255 1.030 0.916 1.000 0.889 CB 1.822 19 residues pruned to eliminate duplicates Z: 23 44.521 2.533 1.101 0.539 0.909 0.727 CB 1.887 23 residues pruned to eliminate duplicates Z: 18 35.371 2.478 1.142 0.502 0.882 0.765 CB 1.828 18 residues pruned to eliminate duplicates Z: 40 38.897 2.340 0.899 0.420 0.872 0.615 CB 1.747 40 residues pruned to eliminate duplicates Z: 19 41.902 2.245 0.846 0.885 1.000 1.000 CB 1.720 19 residues pruned to eliminate duplicates Z: 19 47.341 2.269 0.890 0.911 1.000 0.889 CB 1.844 19 residues pruned to eliminate duplicates Z: 40 48.924 2.473 0.982 0.482 0.821 0.641 CB 1.984 41 residues pruned to eliminate duplicates Z: 18 44.066 2.290 0.945 0.916 0.941 0.882 CB 1.800 18 residues pruned to eliminate duplicates Z: 9 23.815 2.261 0.559 0.899 1.000 0.625 CA 1.707 9 residues pruned to eliminate duplicates Z: 25 71.723 2.421 1.251 0.892 1.000 0.792 C 1.930 25 residues pruned to eliminate duplicates Z: 25 69.965 2.415 1.450 0.882 0.875 0.833 C 1.996 25 residues pruned to eliminate duplicates Z: 17 24.178 2.139 0.890 0.534 0.938 0.562 C 1.543 17 residues pruned to eliminate duplicates Z: 25 76.274 2.406 1.412 0.897 1.000 0.792 C 1.921 25 residues pruned to eliminate duplicates Z: 19 40.016 2.269 0.593 0.925 1.000 1.000 CB 1.832 19 residues pruned to eliminate duplicates Z: 24 39.336 2.418 1.214 0.504 0.870 0.652 CB 1.755 24 residues pruned to eliminate duplicates Z: 24 32.447 2.389 0.854 0.502 0.826 0.739 CB 1.846 24 residues pruned to eliminate duplicates Z: 24 83.362 2.443 1.641 0.909 1.000 0.696 C 1.911 25 residues pruned to eliminate duplicates Z: 18 30.600 2.323 0.709 0.533 0.941 0.647 CB 1.924 18 residues pruned to eliminate duplicates Z: 12 23.286 2.211 1.194 0.554 0.818 0.455 CA 1.678 12 residues pruned to eliminate duplicates Z: 6 9.600 2.129 0.281 0.802 1.000 0.600 CB 1.209 6 residues pruned to eliminate duplicates Z: 11 19.688 2.149 0.365 0.885 0.900 0.800 CA 1.702 11 residues pruned to eliminate duplicates Z: 9 19.122 2.093 0.861 0.766 0.875 0.625 C 1.567 9 residues pruned to eliminate duplicates Z: 25 63.003 2.409 0.926 0.905 1.000 0.958 C 1.973 25 residues pruned to eliminate duplicates Z: 10 29.183 2.335 0.707 0.899 1.000 0.667 CA 1.744 10 residues pruned to eliminate duplicates Z: 7 8.142 1.960 1.246 0.485 0.833 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 29 47.061 2.297 0.758 0.748 0.964 0.857 C 1.830 29 residues pruned to eliminate duplicates Z: 18 56.109 2.277 1.214 0.956 1.000 1.000 CB 1.853 18 residues pruned to eliminate duplicates Z: 25 80.270 2.426 1.576 0.921 0.958 0.833 C 1.925 25 residues pruned to eliminate duplicates Z: 26 67.531 2.313 1.351 0.888 0.960 0.760 C 1.864 26 residues pruned to eliminate duplicates Z: 7 5.622 1.834 0.526 0.498 0.833 0.833 CB 0.986 7 residues pruned to eliminate duplicates Z: 29 49.219 2.303 0.874 0.749 0.929 0.786 CB 1.859 29 residues pruned to eliminate duplicates Z: 26 65.753 2.326 1.255 0.904 0.960 0.840 C 1.860 26 residues pruned to eliminate duplicates Z: 19 45.088 2.272 0.827 0.929 1.000 0.944 CB 1.792 19 residues pruned to eliminate duplicates Z: 43 41.409 2.190 0.913 0.470 0.952 0.500 CB 1.651 32 residues pruned to eliminate duplicates Z: 19 44.807 2.261 0.858 0.896 1.000 0.833 CB 1.800 19 residues pruned to eliminate duplicates Z: 24 78.514 2.463 1.393 0.913 1.000 0.913 C 1.966 24 residues pruned to eliminate duplicates Z: 16 24.858 2.118 1.117 0.449 0.933 0.600 CB 1.616 16 residues pruned to eliminate duplicates Z: 24 71.359 2.422 1.385 0.877 0.957 0.870 C 1.956 24 residues pruned to eliminate duplicates Z: 16 38.060 2.529 1.118 0.562 0.933 0.733 CB 1.851 16 residues pruned to eliminate duplicates Z: 21 21.870 2.165 1.003 0.380 0.800 0.550 CB 1.601 21 residues pruned to eliminate duplicates Z: 9 15.346 2.010 0.889 0.796 0.875 0.750 CA 1.261 9 residues pruned to eliminate duplicates Z: 24 74.996 2.433 1.367 0.911 1.000 0.696 C 1.924 24 residues pruned to eliminate duplicates Z: 8 3.160 1.427 0.020 0.685 0.857 0.571 N 0.808 8 residues pruned to eliminate duplicates Z: 15 36.754 2.174 0.910 0.877 1.000 0.786 CB 1.717 15 residues pruned to eliminate duplicates Z: 20 22.613 2.198 0.747 0.465 0.789 0.684 C 1.772 20 residues pruned to eliminate duplicates Z: 16 32.351 2.319 0.953 0.623 0.933 0.667 CB 1.760 16 residues pruned to eliminate duplicates Z: 50 65.117 2.478 1.088 0.495 0.939 0.633 CB 1.924 50 residues pruned to eliminate duplicates Z: 25 68.564 2.396 1.151 0.895 1.000 0.833 C 1.947 25 residues pruned to eliminate duplicates Z: 19 47.378 2.285 0.892 0.895 1.000 0.889 CA 1.852 19 residues pruned to eliminate duplicates Z: 25 73.399 2.416 1.359 0.899 0.958 0.708 C 1.960 25 residues pruned to eliminate duplicates Z: 7 15.452 1.847 0.973 0.553 1.000 1.000 C 1.643 7 residues pruned to eliminate duplicates Z: 8 9.479 1.887 -0.041 0.892 1.000 1.000 CB 1.422 8 residues pruned to eliminate duplicates Z: 9 10.263 1.873 0.066 0.918 1.000 1.000 CB 1.282 9 residues pruned to eliminate duplicates Z: 19 42.675 2.272 0.680 0.915 1.000 0.889 CB 1.863 19 residues pruned to eliminate duplicates Z: 7 14.116 1.878 0.676 0.845 1.000 1.000 CA 1.361 7 residues pruned to eliminate duplicates Z: 7 13.953 1.919 0.447 0.849 1.000 0.667 CA 1.521 7 residues pruned to eliminate duplicates Z: 11 23.405 2.131 0.379 0.921 1.000 0.900 CA 1.773 11 residues pruned to eliminate duplicates Z: 25 41.950 2.405 1.185 0.494 0.917 0.708 CB 1.788 25 residues pruned to eliminate duplicates Z: 10 26.660 2.322 0.529 0.911 1.000 0.889 CB 1.774 10 residues pruned to eliminate duplicates Z: 24 27.621 2.304 0.780 0.470 0.826 0.609 CB 1.753 24 residues pruned to eliminate duplicates Z: 9 21.943 2.314 1.475 0.524 0.875 0.625 CA 1.513 9 residues pruned to eliminate duplicates Z: 26 63.158 2.301 1.166 0.902 1.000 0.880 C 1.808 26 residues pruned to eliminate duplicates Z: 25 63.286 2.379 1.149 0.869 0.958 0.792 C 1.927 24 residues pruned to eliminate duplicates Z: 22 42.021 2.339 0.975 0.668 0.952 0.810 CB 1.784 24 residues pruned to eliminate duplicates Z: 15 34.171 2.487 0.931 0.602 0.857 0.643 C 2.013 15 residues pruned to eliminate duplicates Z: 9 11.132 1.885 0.086 0.915 1.000 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 25 70.352 2.395 1.438 0.867 0.917 0.667 C 1.963 25 residues pruned to eliminate duplicates Z: 8 4.330 1.935 0.265 0.319 0.571 0.429 CB 1.429 8 residues pruned to eliminate duplicates Z: 7 5.243 2.027 0.185 0.346 1.000 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 40 52.494 2.174 0.947 0.643 0.974 0.718 C 1.782 40 residues pruned to eliminate duplicates Z: 6 10.826 2.271 0.328 0.639 1.000 0.800 CB 1.410 6 residues pruned to eliminate duplicates Z: 27 31.767 2.094 0.758 0.697 0.885 0.654 CB 1.598 27 residues pruned to eliminate duplicates Z: 25 60.806 2.360 1.146 0.867 0.958 0.792 CB 1.871 25 residues pruned to eliminate duplicates Z: 6 5.041 1.911 0.715 0.536 0.600 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 25 75.402 2.407 1.368 0.905 1.000 0.833 C 1.923 25 residues pruned to eliminate duplicates Z: 9 10.810 1.845 0.143 0.910 1.000 1.000 CB 1.285 9 residues pruned to eliminate duplicates Z: 36 48.238 2.434 0.792 0.467 0.971 0.600 CB 1.990 36 residues pruned to eliminate duplicates Z: 7 8.288 1.950 0.697 0.485 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 26 44.375 2.474 1.213 0.494 0.880 0.720 CB 1.853 26 residues pruned to eliminate duplicates Z: 41 48.352 2.435 0.878 0.486 0.900 0.475 CB 1.884 41 residues pruned to eliminate duplicates Z: 8 9.526 2.126 0.357 0.434 0.857 0.857 CB 1.558 8 residues pruned to eliminate duplicates Z: 8 17.970 1.875 0.892 0.762 1.000 0.714 CA 1.517 8 residues pruned to eliminate duplicates Z: 22 23.222 2.127 0.811 0.408 0.857 0.667 CB 1.690 22 residues pruned to eliminate duplicates Z: 17 22.489 2.114 0.611 0.501 0.938 0.562 C 1.758 17 residues pruned to eliminate duplicates Z: 40 53.050 2.463 1.005 0.467 0.923 0.641 CB 1.928 40 residues pruned to eliminate duplicates Z: 19 41.420 2.232 0.751 0.896 1.000 0.944 CB 1.789 19 residues pruned to eliminate duplicates Z: 19 37.790 2.186 0.739 0.890 1.000 0.833 CB 1.686 19 residues pruned to eliminate duplicates Z: 47 67.424 2.556 1.026 0.504 0.957 0.630 CB 1.999 47 residues pruned to eliminate duplicates Z: 6 13.152 2.022 0.954 0.816 1.000 0.800 CA 1.131 6 residues pruned to eliminate duplicates Z: 10 17.776 2.258 1.447 0.460 0.667 0.556 CB 1.676 10 residues pruned to eliminate duplicates Z: 17 36.252 2.470 1.100 0.534 0.938 0.688 CB 1.802 17 residues pruned to eliminate duplicates Z: 34 41.442 2.418 1.123 0.468 0.879 0.697 CB 1.652 34 residues pruned to eliminate duplicates Z: 7 2.750 1.339 1.024 0.477 0.667 0.333 CB 0.636 7 residues pruned to eliminate duplicates Z: 10 22.123 2.247 0.351 0.911 1.000 0.889 CA 1.722 10 residues pruned to eliminate duplicates Z: 11 20.046 2.317 1.128 0.498 0.800 0.600 CA 1.611 11 residues pruned to eliminate duplicates Z: 32 44.019 2.395 0.953 0.460 0.968 0.677 CB 1.819 32 residues pruned to eliminate duplicates Z: 6 5.220 1.783 -0.091 0.678 0.800 0.800 CB 1.529 Z: 45 59.086 2.402 1.086 0.499 0.977 0.773 CB 1.821 103 residues pruned to eliminate duplicates Z: 36 49.780 2.500 0.855 0.490 0.943 0.600 CB 1.944 36 residues pruned to eliminate duplicates Z: 7 4.989 1.866 0.415 0.504 0.833 0.667 CB 0.922 Z: 6 9.478 2.184 0.044 0.716 1.000 0.600 CA 1.528 Z: 8 11.940 2.070 0.524 0.539 0.857 0.429 CA 1.606 Z: 9 11.420 1.693 0.524 0.854 0.875 0.875 CA 1.322 9 residues pruned to eliminate duplicates Z: 16 25.613 2.149 1.169 0.546 0.800 0.400 CB 1.696 16 residues pruned to eliminate duplicates Z: 19 36.712 2.248 0.512 0.909 1.000 0.944 CB 1.807 19 residues pruned to eliminate duplicates Z: 6 10.617 1.775 0.390 0.842 1.000 0.800 C 1.434 6 residues pruned to eliminate duplicates Z: 25 37.288 2.267 0.887 0.606 0.958 0.750 CB 1.678 14 residues pruned to eliminate duplicates Z: 11 6.149 1.588 -0.006 0.785 1.000 0.700 CB 0.958 Z: 20 45.433 2.240 0.871 0.888 1.000 0.895 CB 1.791 20 residues pruned to eliminate duplicates Z: 17 48.514 2.657 1.249 0.537 0.938 0.812 CB 2.087 17 residues pruned to eliminate duplicates Z: 64 68.317 2.484 1.072 0.467 0.905 0.587 CB 1.911 64 residues pruned to eliminate duplicates Z: 7 15.300 2.195 1.114 0.506 0.833 0.833 CA 1.605 Z: 10 7.823 1.710 0.012 0.843 0.889 0.778 CA 1.262 11 residues pruned to eliminate duplicates Z: 18 44.812 2.252 0.937 0.892 1.000 0.824 CB 1.790 18 residues pruned to eliminate duplicates Z: 11 17.884 2.186 0.939 0.443 0.800 0.600 CA 1.769 11 residues pruned to eliminate duplicates Z: 24 69.413 2.457 1.081 0.935 1.000 0.913 C 1.973 24 residues pruned to eliminate duplicates Z: 62 66.317 2.499 1.000 0.452 0.918 0.574 CB 1.944 62 residues pruned to eliminate duplicates Z: 7 8.613 1.541 0.488 0.857 1.000 0.833 CA 1.130 7 residues pruned to eliminate duplicates Z: 19 28.804 2.348 0.961 0.477 0.833 0.389 CB 1.810 19 residues pruned to eliminate duplicates Z: 20 40.419 2.319 0.939 0.612 0.947 0.789 CB 1.956 20 residues pruned to eliminate duplicates Z: 17 17.614 2.018 0.654 0.478 0.938 0.500 CB 1.439 Z: 29 54.409 2.292 0.986 0.767 0.964 0.821 C 1.849 29 residues pruned to eliminate duplicates Z: 27 50.882 2.442 1.134 0.476 0.962 0.615 CB 2.041 27 residues pruned to eliminate duplicates Z: 14 20.358 2.170 0.787 0.579 0.846 0.692 CB 1.594 14 residues pruned to eliminate duplicates Z: 6 6.132 1.658 0.217 0.782 1.000 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 14 27.015 2.100 0.908 0.655 1.000 0.769 CA 1.619 21 residues pruned to eliminate duplicates Z: 24 78.990 2.384 1.595 0.941 1.000 0.870 C 1.847 24 residues pruned to eliminate duplicates Z: 8 13.603 2.192 1.015 0.193 1.000 0.571 C 1.680 8 residues pruned to eliminate duplicates Z: 24 36.111 2.240 0.984 0.647 0.913 0.870 CB 1.618 24 residues pruned to eliminate duplicates Z: 16 23.020 2.189 0.903 0.537 0.800 0.267 C 1.720 16 residues pruned to eliminate duplicates Z: 25 37.337 2.396 1.035 0.494 0.917 0.417 CB 1.715 25 residues pruned to eliminate duplicates Z: 18 25.737 2.268 0.773 0.478 0.882 0.647 C 1.798 18 residues pruned to eliminate duplicates Z: 11 35.869 2.356 1.037 0.738 1.000 0.900 C 1.909 11 residues pruned to eliminate duplicates Z: 71 69.566 2.474 1.030 0.473 0.900 0.586 CB 1.892 71 residues pruned to eliminate duplicates Z: 16 35.078 2.354 1.058 0.562 0.933 0.667 C 1.886 16 residues pruned to eliminate duplicates Z: 16 12.220 1.865 0.447 0.516 0.933 0.600 CB 1.233 16 residues pruned to eliminate duplicates Z: 27 38.324 2.323 0.939 0.478 0.923 0.577 CB 1.850 27 residues pruned to eliminate duplicates Z: 6 3.333 1.235 0.590 0.298 1.000 0.800 CB 0.951 6 residues pruned to eliminate duplicates Z: 17 21.579 2.356 0.714 0.329 0.938 0.562 C 1.718 17 residues pruned to eliminate duplicates Z: 18 14.973 1.872 0.413 0.473 0.941 0.647 CB 1.500 18 residues pruned to eliminate duplicates Z: 12 24.392 2.145 0.646 0.723 0.909 0.818 C 1.874 12 residues pruned to eliminate duplicates Z: 14 10.999 1.996 0.654 0.147 1.000 0.615 CA 1.429 14 residues pruned to eliminate duplicates Z: 14 9.495 1.689 0.070 0.609 1.000 0.846 CB 1.315 9 residues pruned to eliminate duplicates Z: 6 4.286 1.899 0.670 0.405 0.600 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 20 35.913 2.129 0.788 0.895 0.947 0.789 CB 1.638 20 residues pruned to eliminate duplicates Z: 8 9.896 1.986 0.885 0.457 0.714 0.714 CB 1.461 8 residues pruned to eliminate duplicates Z: 8 12.337 1.934 0.152 0.922 1.000 1.000 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 15.363 1.879 0.570 0.763 1.000 0.750 CB 1.458 9 residues pruned to eliminate duplicates 6 1.400 1.385 0.327 0.346 0.800 0.400 C 0.503 ? Z: 23 83.499 2.453 1.680 0.931 1.000 0.636 C 1.892 23 residues pruned to eliminate duplicates Z: 6 3.417 1.437 0.049 0.711 1.000 0.400 CA 0.837 6 residues pruned to eliminate duplicates Z: 17 19.599 2.043 0.859 0.466 0.875 0.375 CB 1.526 17 residues pruned to eliminate duplicates Z: 9 20.993 2.367 0.236 0.899 1.000 0.875 CB 1.814 9 residues pruned to eliminate duplicates Z: 7 7.094 1.578 0.834 0.769 1.000 0.833 C 0.789 7 residues pruned to eliminate duplicates Z: 13 18.907 2.363 0.715 0.448 0.833 0.417 CB 1.705 13 residues pruned to eliminate duplicates Z: 29 55.487 2.589 1.139 0.457 0.964 0.679 CB 2.051 29 residues pruned to eliminate duplicates Z: 10 29.854 2.275 0.849 0.908 1.000 0.667 CA 1.680 10 residues pruned to eliminate duplicates Z: 9 3.969 1.280 0.158 0.482 1.000 0.750 C 0.964 Z: 28 49.941 2.511 1.157 0.480 0.926 0.704 CB 1.956 28 residues pruned to eliminate duplicates Z: 6 3.951 1.223 0.384 0.735 1.000 0.600 CA 0.845 Z: 25 55.177 2.394 0.854 0.833 1.000 0.875 C 1.904 25 residues pruned to eliminate duplicates Z: 21 29.579 2.270 1.049 0.481 0.800 0.400 CB 1.812 21 residues pruned to eliminate duplicates Z: 36 39.480 2.358 0.845 0.441 0.914 0.686 CB 1.783 36 residues pruned to eliminate duplicates Z: 6 3.953 1.218 0.550 0.368 1.000 0.600 CB 1.079 Z: 11 47.825 2.510 1.300 0.781 1.000 0.900 C 2.045 11 residues pruned to eliminate duplicates Z: 39 54.208 2.511 1.031 0.451 0.947 0.500 CB 1.913 39 residues pruned to eliminate duplicates Z: 26 29.665 2.358 0.791 0.432 0.840 0.320 CB 1.794 26 residues pruned to eliminate duplicates Z: 14 19.617 2.182 0.629 0.539 0.923 0.692 CB 1.595 14 residues pruned to eliminate duplicates Z: 45 38.736 2.298 0.764 0.444 0.886 0.409 CB 1.722 45 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.328 1.650 0.854 0.600 1.000 0.833 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 5.851 1.647 0.803 0.335 0.800 0.800 CA 1.319 6 residues pruned to eliminate duplicates Z: 23 35.336 2.356 0.859 0.578 0.909 0.682 CB 1.755 23 residues pruned to eliminate duplicates Z: 23 40.093 2.368 0.906 0.603 0.955 0.682 CB 1.799 23 residues pruned to eliminate duplicates Z: 19 42.370 2.433 0.903 0.639 0.944 0.667 C 2.005 19 residues pruned to eliminate duplicates Z: 6 13.018 2.289 0.585 0.700 0.800 0.800 CB 1.672 6 residues pruned to eliminate duplicates Z: 18 25.781 2.241 0.666 0.545 0.882 0.588 CB 1.816 18 residues pruned to eliminate duplicates Z: 39 59.280 2.494 1.021 0.555 0.921 0.737 CB 1.962 39 residues pruned to eliminate duplicates Z: 24 35.584 2.408 0.833 0.516 0.870 0.478 CB 1.904 25 residues pruned to eliminate duplicates Z: 6 6.362 1.776 0.821 0.360 0.800 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 26 45.344 2.492 1.108 0.503 0.880 0.760 CB 1.957 26 residues pruned to eliminate duplicates Z: 23 55.162 2.579 1.121 0.572 0.955 0.727 CB 2.100 23 residues pruned to eliminate duplicates Z: 25 50.796 2.560 1.166 0.528 0.917 0.708 CB 1.984 25 residues pruned to eliminate duplicates Z: 25 55.624 2.560 1.246 0.547 0.917 0.625 CA 2.057 25 residues pruned to eliminate duplicates Z: 63 69.280 2.537 1.032 0.477 0.903 0.516 CB 1.934 63 residues pruned to eliminate duplicates Z: 20 33.185 2.373 1.207 0.436 0.842 0.684 CB 1.844 20 residues pruned to eliminate duplicates Z: 19 41.203 2.537 1.250 0.474 0.889 0.833 CB 1.965 19 residues pruned to eliminate duplicates Z: 19 36.474 2.482 1.114 0.479 0.889 0.778 CB 1.882 19 residues pruned to eliminate duplicates Z: 27 54.427 2.470 1.388 0.452 0.962 0.769 CB 1.978 27 residues pruned to eliminate duplicates Z: 39 58.449 2.505 1.118 0.490 0.921 0.632 CB 1.961 39 residues pruned to eliminate duplicates Z: 24 50.784 2.595 1.094 0.545 0.913 0.652 CB 2.041 24 residues pruned to eliminate duplicates Z: 24 53.388 2.564 1.325 0.522 0.913 0.652 CB 2.002 24 residues pruned to eliminate duplicates Z: 15 26.743 2.270 1.271 0.547 0.786 0.571 CB 1.686 15 residues pruned to eliminate duplicates Z: 25 44.559 2.488 1.116 0.526 0.875 0.750 CB 1.923 25 residues pruned to eliminate duplicates Z: 17 26.792 2.227 0.777 0.638 0.875 0.750 C 1.701 17 residues pruned to eliminate duplicates Z: 16 19.494 2.134 0.865 0.404 0.800 0.533 C 1.748 16 residues pruned to eliminate duplicates Z: 63 67.343 2.489 1.149 0.477 0.855 0.565 CB 1.914 63 residues pruned to eliminate duplicates Z: 40 46.740 2.395 1.078 0.481 0.872 0.538 CB 1.758 40 residues pruned to eliminate duplicates Z: 64 68.920 2.510 1.097 0.470 0.873 0.556 CB 1.949 64 residues pruned to eliminate duplicates Z: 66 59.081 2.478 0.859 0.450 0.908 0.554 CB 1.845 66 residues pruned to eliminate duplicates Z: 38 59.571 2.560 1.125 0.488 0.946 0.676 CB 1.926 38 residues pruned to eliminate duplicates Z: 64 66.902 2.524 1.056 0.452 0.889 0.603 CB 1.919 64 residues pruned to eliminate duplicates Z: 49 50.311 2.414 0.950 0.428 0.875 0.438 CB 1.901 49 residues pruned to eliminate duplicates Z: 47 56.992 2.500 0.968 0.464 0.913 0.478 CB 1.939 47 residues pruned to eliminate duplicates Z: 47 57.283 2.478 1.019 0.458 0.913 0.457 CB 1.930 47 residues pruned to eliminate duplicates Z: 61 72.640 2.560 1.066 0.488 0.900 0.567 CB 1.994 61 residues pruned to eliminate duplicates Z: 63 74.524 2.564 1.064 0.480 0.935 0.597 CB 1.951 63 residues pruned to eliminate duplicates Z: 10 19.270 2.268 0.252 0.865 1.000 1.000 CA 1.656 10 residues pruned to eliminate duplicates Z: 47 53.650 2.472 1.002 0.465 0.891 0.478 CB 1.857 47 residues pruned to eliminate duplicates Z: 38 60.740 2.555 1.000 0.512 0.973 0.676 CB 1.985 38 residues pruned to eliminate duplicates Z: 57 72.884 2.567 1.086 0.480 0.946 0.554 CB 1.961 57 residues pruned to eliminate duplicates Z: 40 63.672 2.505 1.135 0.489 0.949 0.538 CB 2.032 40 residues pruned to eliminate duplicates Z: 43 50.994 2.477 1.059 0.413 0.905 0.429 CB 1.868 43 residues pruned to eliminate duplicates Z: 62 80.448 2.580 1.196 0.490 0.934 0.574 CB 1.965 62 residues pruned to eliminate duplicates Z: 46 64.370 2.507 1.124 0.481 0.933 0.378 CB 1.969 45 residues pruned to eliminate duplicates Z: 13 24.849 2.336 0.666 0.673 0.917 0.750 CB 1.714 13 residues pruned to eliminate duplicates Z: 52 49.949 2.333 1.011 0.437 0.882 0.471 CB 1.804 52 residues pruned to eliminate duplicates Z: 43 48.112 2.474 0.926 0.451 0.881 0.429 CB 1.859 43 residues pruned to eliminate duplicates Z: 62 72.705 2.575 1.051 0.487 0.902 0.525 CB 1.982 62 residues pruned to eliminate duplicates Z: 37 49.600 2.461 0.994 0.445 0.944 0.389 CB 1.886 37 residues pruned to eliminate duplicates Z: 43 56.002 2.485 1.051 0.462 0.929 0.452 CB 1.897 44 residues pruned to eliminate duplicates Z: 6 11.434 2.219 1.142 0.375 0.800 0.800 CA 1.536 6 residues pruned to eliminate duplicates Z: 61 68.796 2.479 1.139 0.458 0.917 0.500 CB 1.908 61 residues pruned to eliminate duplicates Z: 25 40.329 2.479 1.086 0.463 0.875 0.500 CB 1.889 25 residues pruned to eliminate duplicates Z: 26 35.197 2.455 1.063 0.434 0.840 0.400 CB 1.772 26 residues pruned to eliminate duplicates Z: 47 50.370 2.455 0.960 0.451 0.870 0.478 CB 1.866 47 residues pruned to eliminate duplicates Z: 65 56.551 2.467 1.000 0.416 0.859 0.531 CB 1.820 65 residues pruned to eliminate duplicates Z: 46 57.338 2.509 0.949 0.467 0.911 0.489 CB 1.985 46 residues pruned to eliminate duplicates Z: 19 28.339 2.366 0.956 0.479 0.889 0.611 CB 1.659 19 residues pruned to eliminate duplicates Z: 47 56.081 2.469 1.052 0.436 0.891 0.457 CB 1.956 47 residues pruned to eliminate duplicates Z: 26 37.211 2.412 1.002 0.477 0.920 0.360 CB 1.716 26 residues pruned to eliminate duplicates Z: 26 39.521 2.456 1.038 0.465 0.920 0.480 CB 1.779 26 residues pruned to eliminate duplicates Z: 62 67.473 2.511 0.992 0.446 0.951 0.607 CB 1.920 62 residues pruned to eliminate duplicates Z: 62 77.015 2.573 1.121 0.497 0.934 0.557 CB 1.940 62 residues pruned to eliminate duplicates Z: 44 49.796 2.413 1.064 0.440 0.907 0.395 CB 1.789 44 residues pruned to eliminate duplicates Z: 25 38.354 2.455 1.060 0.451 0.875 0.375 CB 1.861 25 residues pruned to eliminate duplicates Z: 30 36.653 2.330 1.046 0.426 0.897 0.448 CB 1.719 30 residues pruned to eliminate duplicates Z: 26 41.422 2.407 1.159 0.458 0.920 0.520 CB 1.809 26 residues pruned to eliminate duplicates Z: 63 72.665 2.525 1.070 0.493 0.919 0.548 CB 1.934 63 residues pruned to eliminate duplicates Z: 36 45.764 2.235 0.923 0.666 0.886 0.714 CB 1.744 35 residues pruned to eliminate duplicates Z: 15 31.199 2.013 0.771 0.940 1.000 0.857 C 1.624 16 residues pruned to eliminate duplicates Z: 19 51.716 2.271 1.119 0.917 1.000 0.778 CB 1.788 19 residues pruned to eliminate duplicates Z: 42 51.515 2.321 0.898 0.607 0.878 0.659 C 1.878 42 residues pruned to eliminate duplicates Z: 19 48.748 2.285 0.912 0.924 1.000 0.833 CB 1.847 19 residues pruned to eliminate duplicates Z: 38 43.000 2.257 0.837 0.608 0.919 0.703 CB 1.674 38 residues pruned to eliminate duplicates Z: 29 48.312 2.282 1.019 0.719 0.857 0.643 CA 1.897 29 residues pruned to eliminate duplicates Z: 29 49.536 2.314 0.878 0.750 0.929 0.786 C 1.857 29 residues pruned to eliminate duplicates Z: 30 47.533 2.317 0.931 0.702 0.897 0.793 C 1.830 30 residues pruned to eliminate duplicates Z: 30 46.323 2.317 0.885 0.677 0.931 0.724 C 1.797 30 residues pruned to eliminate duplicates Z: 30 48.985 2.306 0.820 0.716 0.966 0.759 C 1.846 30 residues pruned to eliminate duplicates Z: 19 49.856 2.278 0.965 0.908 1.000 0.833 CB 1.864 19 residues pruned to eliminate duplicates Z: 30 47.506 2.314 0.855 0.699 0.931 0.759 C 1.842 30 residues pruned to eliminate duplicates Z: 28 51.196 2.377 0.866 0.744 0.926 0.852 C 1.927 28 residues pruned to eliminate duplicates Z: 41 46.027 2.313 0.794 0.614 0.850 0.625 CB 1.852 41 residues pruned to eliminate duplicates Z: 30 48.811 2.282 0.867 0.692 0.931 0.793 C 1.917 30 residues pruned to eliminate duplicates Z: 30 46.316 2.249 0.874 0.707 0.897 0.759 CB 1.886 30 residues pruned to eliminate duplicates Z: 30 46.366 2.252 0.699 0.755 0.966 0.793 C 1.856 29 residues pruned to eliminate duplicates Z: 6 9.207 1.789 0.935 0.478 1.000 0.800 CA 1.216 6 residues pruned to eliminate duplicates Z: 31 49.856 2.248 0.806 0.739 0.967 0.733 CB 1.872 32 residues pruned to eliminate duplicates Z: 6 4.690 1.709 0.645 0.335 0.800 0.800 CA 1.116 6 residues pruned to eliminate duplicates Z: 42 72.170 2.308 1.197 0.710 0.951 0.732 CB 1.931 41 residues pruned to eliminate duplicates Z: 8 12.051 1.849 0.748 0.469 1.000 0.714 CA 1.455 8 residues pruned to eliminate duplicates Z: 16 40.595 2.427 1.032 0.571 1.000 0.733 C 1.984 16 residues pruned to eliminate duplicates Z: 17 23.120 2.285 0.893 0.525 0.750 0.562 CA 1.739 17 residues pruned to eliminate duplicates Z: 42 66.997 2.386 0.969 0.704 0.976 0.756 CB 1.896 43 residues pruned to eliminate duplicates Z: 7 7.959 1.849 0.514 0.442 0.833 0.833 CA 1.478 7 residues pruned to eliminate duplicates Z: 41 63.017 2.354 0.987 0.673 0.925 0.800 C 1.964 41 residues pruned to eliminate duplicates Z: 43 55.967 2.322 0.814 0.661 0.929 0.738 CB 1.902 43 residues pruned to eliminate duplicates Z: 16 19.219 2.268 0.574 0.411 0.867 0.533 CB 1.759 16 residues pruned to eliminate duplicates Z: 18 31.256 2.253 0.953 0.561 0.941 0.765 CB 1.726 18 residues pruned to eliminate duplicates Z: 32 34.921 2.246 1.054 0.410 0.839 0.387 CB 1.781 32 residues pruned to eliminate duplicates Z: 8 14.061 2.147 1.250 0.519 1.000 0.571 CB 1.080 8 residues pruned to eliminate duplicates Z: 10 15.542 2.058 1.256 0.394 0.889 0.556 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 7.760 1.940 1.046 0.301 0.700 0.300 CB 1.102 11 residues pruned to eliminate duplicates Z: 45 45.932 2.320 0.940 0.494 0.955 0.659 CB 1.621 59 residues pruned to eliminate duplicates Z: 47 51.095 2.271 0.893 0.640 0.913 0.674 CB 1.684 47 residues pruned to eliminate duplicates Z: 19 14.789 1.940 0.556 0.443 0.889 0.389 CB 1.378 19 residues pruned to eliminate duplicates Z: 6 8.602 1.611 0.513 0.777 1.000 1.000 CA 1.236 6 residues pruned to eliminate duplicates Z: 18 15.961 1.980 0.514 0.504 0.941 0.647 CB 1.367 18 residues pruned to eliminate duplicates Z: 8 12.051 1.883 0.858 0.521 1.000 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 18 14.463 1.969 0.436 0.506 0.882 0.647 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 14.490 1.940 0.532 0.501 0.882 0.529 CB 1.339 18 residues pruned to eliminate duplicates Z: 16 10.781 1.902 0.603 0.426 0.867 0.533 CB 1.137 16 residues pruned to eliminate duplicates Z: 16 15.225 1.991 0.572 0.561 0.867 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 18 13.027 1.880 0.350 0.477 0.941 0.529 CB 1.355 18 residues pruned to eliminate duplicates Z: 19 17.886 1.883 0.690 0.519 0.944 0.556 CB 1.377 17 residues pruned to eliminate duplicates Z: 25 75.656 2.447 1.321 0.897 1.000 0.917 C 1.947 25 residues pruned to eliminate duplicates Z: 23 86.836 2.503 1.612 0.928 1.000 0.955 C 1.984 24 residues pruned to eliminate duplicates Z: 25 72.606 2.440 1.307 0.889 0.958 0.792 C 1.978 24 residues pruned to eliminate duplicates Z: 25 80.121 2.423 1.515 0.892 1.000 0.792 C 1.928 25 residues pruned to eliminate duplicates Z: 25 72.575 2.414 1.349 0.893 0.958 0.792 CA 1.957 25 residues pruned to eliminate duplicates Z: 26 68.472 2.406 1.329 0.834 0.960 0.880 C 1.909 26 residues pruned to eliminate duplicates Z: 25 76.651 2.441 1.444 0.851 1.000 0.917 C 1.941 26 residues pruned to eliminate duplicates Z: 25 77.632 2.409 1.523 0.904 0.958 0.667 C 1.938 25 residues pruned to eliminate duplicates Z: 26 64.881 2.336 1.308 0.849 0.960 0.800 C 1.859 26 residues pruned to eliminate duplicates Z: 26 68.852 2.403 1.485 0.832 0.920 0.800 C 1.881 26 residues pruned to eliminate duplicates Z: 27 62.449 2.281 1.414 0.819 0.962 0.731 C 1.754 26 residues pruned to eliminate duplicates Z: 25 78.892 2.431 1.442 0.900 1.000 0.792 C 1.937 25 residues pruned to eliminate duplicates Z: 25 73.632 2.418 1.402 0.900 0.958 0.750 C 1.929 25 residues pruned to eliminate duplicates Z: 25 69.051 2.428 1.389 0.838 0.958 0.792 C 1.895 25 residues pruned to eliminate duplicates Z: 27 73.698 2.370 1.527 0.833 0.962 0.846 CB 1.882 27 residues pruned to eliminate duplicates Z: 26 70.138 2.408 1.427 0.836 0.960 0.800 C 1.872 26 residues pruned to eliminate duplicates Z: 26 70.410 2.411 1.393 0.850 0.960 0.880 C 1.884 26 residues pruned to eliminate duplicates Z: 26 73.343 2.398 1.446 0.842 1.000 0.880 C 1.863 26 residues pruned to eliminate duplicates Z: 24 77.532 2.485 1.538 0.897 0.957 0.783 C 1.918 24 residues pruned to eliminate duplicates Z: 24 73.228 2.469 1.525 0.879 0.913 0.783 C 1.945 24 residues pruned to eliminate duplicates Z: 26 76.045 2.385 1.549 0.845 1.000 0.760 C 1.860 26 residues pruned to eliminate duplicates Z: 25 77.966 2.429 1.561 0.854 1.000 0.833 C 1.889 25 residues pruned to eliminate duplicates Z: 24 77.959 2.486 1.483 0.917 0.957 0.870 C 1.943 25 residues pruned to eliminate duplicates Z: 6 7.843 1.793 0.911 0.382 1.000 0.600 CA 1.161 Z: 11 9.673 1.851 0.086 0.625 1.000 0.700 CB 1.352 Z: 11 7.692 1.785 0.061 0.713 1.000 0.700 CB 1.059 10 residues pruned to eliminate duplicates Z: 10 9.131 1.609 0.191 0.888 1.000 0.778 CB 1.145 11 residues pruned to eliminate duplicates Z: 10 8.780 1.678 -0.071 0.911 1.000 0.889 CB 1.331 10 residues pruned to eliminate duplicates Z: 38 45.527 2.347 0.850 0.515 0.973 0.703 CB 1.745 38 residues pruned to eliminate duplicates Z: 37 45.515 2.377 0.862 0.496 0.972 0.694 CB 1.771 37 residues pruned to eliminate duplicates Z: 57 60.008 2.414 0.953 0.512 0.964 0.732 CB 1.742 57 residues pruned to eliminate duplicates Z: 34 31.322 2.253 0.823 0.420 0.879 0.576 CB 1.641 34 residues pruned to eliminate duplicates Z: 38 42.891 2.316 0.973 0.437 0.946 0.649 CB 1.742 38 residues pruned to eliminate duplicates Z: 24 47.777 2.462 1.065 0.501 1.000 0.783 CB 1.957 24 residues pruned to eliminate duplicates Z: 17 32.567 2.483 1.005 0.515 0.875 0.625 CB 1.841 17 residues pruned to eliminate duplicates Z: 23 40.893 2.486 0.948 0.556 0.955 0.682 CB 1.786 23 residues pruned to eliminate duplicates Z: 37 43.414 2.352 0.819 0.493 0.972 0.639 CB 1.752 48 residues pruned to eliminate duplicates Z: 17 31.186 2.389 0.862 0.460 0.938 0.625 CB 1.949 17 residues pruned to eliminate duplicates Z: 16 42.971 2.562 1.333 0.507 0.933 0.667 CB 1.973 16 residues pruned to eliminate duplicates Z: 27 38.363 2.403 1.005 0.492 0.923 0.692 CB 1.706 27 residues pruned to eliminate duplicates Z: 18 31.909 2.461 1.020 0.500 0.882 0.706 CB 1.764 18 residues pruned to eliminate duplicates Z: 56 41.347 2.232 0.730 0.463 0.927 0.636 CB 1.617 56 residues pruned to eliminate duplicates Z: 17 37.085 2.437 1.183 0.528 0.875 0.750 CB 1.938 17 residues pruned to eliminate duplicates Z: 18 17.733 1.985 0.668 0.464 0.882 0.647 CB 1.528 18 residues pruned to eliminate duplicates Z: 15 18.635 2.219 0.738 0.454 0.786 0.500 CB 1.723 15 residues pruned to eliminate duplicates Z: 38 36.520 2.223 0.838 0.496 0.946 0.595 CB 1.560 38 residues pruned to eliminate duplicates Z: 18 31.320 2.339 1.333 0.533 0.882 0.647 CB 1.527 18 residues pruned to eliminate duplicates Z: 62 70.010 2.324 0.992 0.614 0.951 0.738 CB 1.828 62 residues pruned to eliminate duplicates Z: 27 36.004 2.324 0.933 0.503 0.923 0.615 CB 1.698 27 residues pruned to eliminate duplicates Z: 15 15.511 2.168 0.813 0.462 0.857 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 21 17.648 1.931 0.651 0.448 0.900 0.500 CB 1.450 21 residues pruned to eliminate duplicates Z: 25 43.358 2.458 1.076 0.526 0.917 0.708 CB 1.844 25 residues pruned to eliminate duplicates 204 residues left after pruning, divided into chains as follows: A: 29 B: 126 C: 19 D: 24 E: 6 CC for partial structure against native data = 38.11 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.400, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.819 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.824 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1775 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 62.460 2.342 0.982 0.881 1.000 0.800 CA 1.948 B: 25 69.609 2.424 1.102 0.902 1.000 0.875 C 1.990 26 residues pruned to eliminate duplicates C: 24 53.399 2.502 1.318 0.548 0.913 0.565 CA 2.007 D: 27 36.804 2.378 1.053 0.481 0.846 0.423 CB 1.782 E: 24 75.714 2.463 1.305 0.918 1.000 0.783 C 1.961 25 residues pruned to eliminate duplicates F: 25 70.084 2.434 1.145 0.902 1.000 0.750 C 1.954 25 residues pruned to eliminate duplicates G: 62 75.289 2.587 1.066 0.499 0.918 0.574 CB 1.967 51 residues pruned to eliminate duplicates H: 32 40.329 2.322 1.199 0.439 0.871 0.645 CB 1.734 32 residues pruned to eliminate duplicates I: 61 70.924 2.547 1.067 0.476 0.917 0.517 CB 1.945 61 residues pruned to eliminate duplicates J: 25 74.163 2.415 1.445 0.884 0.958 0.792 CA 1.933 24 residues pruned to eliminate duplicates K: 21 43.180 2.091 0.928 0.898 1.000 0.900 CB 1.714 L: 25 65.267 2.404 1.104 0.894 0.958 0.792 CA 1.972 25 residues pruned to eliminate duplicates M: 19 51.416 2.308 0.938 0.920 1.000 0.944 CA 1.908 21 residues pruned to eliminate duplicates N: 25 70.323 2.426 1.271 0.897 0.958 0.750 CA 1.947 25 residues pruned to eliminate duplicates O: 12 12.914 2.313 0.403 0.521 0.818 0.545 CB 1.436 P: 25 70.850 2.434 1.235 0.925 0.958 0.833 C 1.947 25 residues pruned to eliminate duplicates Q: 17 35.517 2.486 1.137 0.528 0.875 0.812 CB 1.857 R: 65 63.951 2.463 1.030 0.441 0.906 0.516 CB 1.874 65 residues pruned to eliminate duplicates S: 25 69.774 2.426 1.216 0.891 0.958 0.833 C 1.987 25 residues pruned to eliminate duplicates T: 25 72.542 2.426 1.254 0.898 1.000 0.833 C 1.937 25 residues pruned to eliminate duplicates U: 25 75.000 2.434 1.298 0.900 1.000 0.917 C 1.955 25 residues pruned to eliminate duplicates V: 11 21.354 2.220 0.338 0.891 1.000 0.800 CA 1.634 11 residues pruned to eliminate duplicates W: 8 8.433 2.036 0.652 0.487 0.714 0.714 CB 1.344 8 residues pruned to eliminate duplicates X: 16 22.207 2.122 1.094 0.435 0.867 0.667 CB 1.593 Y: 23 44.220 2.538 0.968 0.563 0.955 0.591 CB 1.860 17 residues pruned to eliminate duplicates Z: 8 7.592 2.218 0.307 0.418 0.714 0.429 CB 1.511 8 residues pruned to eliminate duplicates Z: 26 61.500 2.333 1.004 0.880 1.000 0.760 C 1.907 26 residues pruned to eliminate duplicates Z: 26 42.828 2.401 1.088 0.520 0.960 0.760 CB 1.746 23 residues pruned to eliminate duplicates Z: 20 34.354 2.171 0.583 0.905 0.947 0.947 CB 1.723 20 residues pruned to eliminate duplicates Z: 29 30.180 2.349 0.766 0.462 0.857 0.607 CB 1.667 19 residues pruned to eliminate duplicates Z: 10 28.836 2.338 0.631 0.888 1.000 0.556 C 1.816 10 residues pruned to eliminate duplicates Z: 22 42.975 2.258 1.430 0.517 0.952 0.619 CB 1.764 21 residues pruned to eliminate duplicates Z: 10 28.018 2.335 0.668 0.883 1.000 0.556 CA 1.735 10 residues pruned to eliminate duplicates Z: 20 33.727 2.432 1.038 0.433 0.895 0.684 CB 1.869 20 residues pruned to eliminate duplicates Z: 6 12.885 2.223 0.215 0.753 1.000 0.400 CA 1.702 6 residues pruned to eliminate duplicates Z: 26 65.578 2.326 1.217 0.897 0.960 0.880 CA 1.897 26 residues pruned to eliminate duplicates Z: 19 44.205 2.306 0.682 0.912 1.000 0.944 CA 1.902 19 residues pruned to eliminate duplicates Z: 19 14.244 1.917 0.409 0.491 0.889 0.444 CB 1.412 Z: 21 38.950 2.187 0.716 0.897 1.000 0.850 CB 1.660 20 residues pruned to eliminate duplicates Z: 16 17.263 2.142 0.727 0.427 0.800 0.733 C 1.624 16 residues pruned to eliminate duplicates Z: 19 47.468 2.291 0.853 0.899 1.000 0.889 CA 1.884 20 residues pruned to eliminate duplicates Z: 19 47.865 2.233 1.039 0.917 0.944 0.778 C 1.852 19 residues pruned to eliminate duplicates Z: 19 39.616 2.312 0.522 0.925 1.000 1.000 CB 1.862 19 residues pruned to eliminate duplicates Z: 25 75.441 2.433 1.323 0.897 1.000 0.750 C 1.950 25 residues pruned to eliminate duplicates Z: 26 73.652 2.344 1.363 0.911 1.000 0.800 C 1.885 26 residues pruned to eliminate duplicates Z: 10 25.595 2.339 0.433 0.906 1.000 0.778 CA 1.810 10 residues pruned to eliminate duplicates Z: 25 33.281 2.300 0.656 0.543 0.958 0.625 CB 1.785 24 residues pruned to eliminate duplicates Z: 20 42.866 2.202 0.896 0.911 0.947 0.895 CB 1.762 20 residues pruned to eliminate duplicates Z: 43 50.241 2.258 0.868 0.646 0.881 0.643 CB 1.821 36 residues pruned to eliminate duplicates Z: 10 25.302 2.319 0.407 0.903 1.000 0.778 CB 1.842 10 residues pruned to eliminate duplicates Z: 19 43.704 2.233 0.799 0.896 1.000 0.778 CA 1.837 19 residues pruned to eliminate duplicates Z: 31 49.863 2.514 0.986 0.497 0.900 0.567 C 2.031 31 residues pruned to eliminate duplicates Z: 23 28.211 2.197 0.961 0.381 0.909 0.636 CA 1.743 23 residues pruned to eliminate duplicates Z: 16 50.012 2.669 1.462 0.506 0.933 0.800 CB 2.092 16 residues pruned to eliminate duplicates Z: 11 25.506 2.160 0.604 0.898 1.000 0.800 CA 1.665 11 residues pruned to eliminate duplicates Z: 20 42.374 2.233 0.684 0.904 1.000 0.947 CB 1.842 20 residues pruned to eliminate duplicates Z: 19 43.960 2.297 0.694 0.910 1.000 0.944 CA 1.890 19 residues pruned to eliminate duplicates Z: 13 15.805 2.227 1.052 0.343 0.917 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 27 36.087 2.354 1.088 0.452 0.885 0.615 CB 1.710 27 residues pruned to eliminate duplicates Z: 13 17.069 2.185 0.758 0.422 0.833 0.750 CB 1.669 13 residues pruned to eliminate duplicates Z: 41 39.944 2.181 0.910 0.471 0.975 0.675 CB 1.602 30 residues pruned to eliminate duplicates Z: 10 22.870 2.311 0.373 0.893 1.000 0.556 CA 1.724 10 residues pruned to eliminate duplicates Z: 15 23.135 2.259 0.950 0.533 0.857 0.714 C 1.585 15 residues pruned to eliminate duplicates Z: 19 46.538 2.303 0.764 0.902 1.000 0.944 CA 1.926 19 residues pruned to eliminate duplicates Z: 37 41.387 2.284 0.956 0.476 0.972 0.583 CB 1.628 37 residues pruned to eliminate duplicates Z: 26 69.019 2.314 1.240 0.897 1.000 0.920 CA 1.906 26 residues pruned to eliminate duplicates Z: 9 15.259 2.092 0.885 0.747 0.750 0.625 CA 1.463 9 residues pruned to eliminate duplicates Z: 9 19.251 2.161 0.840 0.714 0.875 0.375 CA 1.612 9 residues pruned to eliminate duplicates Z: 6 7.721 2.113 0.566 0.746 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 20 22.667 2.221 0.755 0.446 0.789 0.526 C 1.787 20 residues pruned to eliminate duplicates Z: 48 52.714 2.432 0.942 0.463 0.872 0.553 CB 1.938 48 residues pruned to eliminate duplicates Z: 25 37.980 2.490 0.937 0.475 0.875 0.625 CB 1.883 25 residues pruned to eliminate duplicates Z: 20 44.224 2.256 0.744 0.900 1.000 0.947 C 1.842 20 residues pruned to eliminate duplicates Z: 46 52.299 2.485 0.913 0.452 0.911 0.600 CB 1.892 46 residues pruned to eliminate duplicates Z: 23 78.831 2.508 1.475 0.931 0.955 0.682 C 1.982 24 residues pruned to eliminate duplicates Z: 42 66.616 2.323 1.065 0.684 0.976 0.659 C 1.877 42 residues pruned to eliminate duplicates Z: 10 18.372 2.006 0.732 0.741 0.889 0.556 C 1.597 10 residues pruned to eliminate duplicates Z: 25 82.469 2.441 1.469 0.925 1.000 0.875 C 1.960 24 residues pruned to eliminate duplicates Z: 9 17.228 1.959 0.809 0.662 1.000 0.625 CA 1.479 9 residues pruned to eliminate duplicates Z: 11 16.856 2.119 0.243 0.894 0.900 0.700 CA 1.613 11 residues pruned to eliminate duplicates Z: 22 27.131 2.291 0.877 0.436 0.857 0.619 CB 1.716 22 residues pruned to eliminate duplicates Z: 9 32.879 2.487 0.759 0.910 1.000 0.750 CA 1.884 9 residues pruned to eliminate duplicates Z: 25 82.292 2.451 1.516 0.902 1.000 0.750 C 1.942 25 residues pruned to eliminate duplicates Z: 18 44.061 2.285 0.721 0.941 1.000 1.000 C 1.886 19 residues pruned to eliminate duplicates Z: 25 67.023 2.382 1.173 0.874 1.000 0.833 CA 1.923 25 residues pruned to eliminate duplicates Z: 31 41.400 2.230 0.648 0.729 0.933 0.767 C 1.793 31 residues pruned to eliminate duplicates Z: 11 11.685 1.860 0.629 0.508 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 8.109 1.973 0.662 0.381 0.800 0.500 CB 1.110 11 residues pruned to eliminate duplicates Z: 19 28.039 2.262 0.888 0.487 0.889 0.667 C 1.763 19 residues pruned to eliminate duplicates Z: 47 49.928 2.448 0.919 0.455 0.848 0.457 CB 1.936 47 residues pruned to eliminate duplicates Z: 6 4.605 1.452 0.060 0.840 1.000 0.800 N 0.999 6 residues pruned to eliminate duplicates Z: 21 33.875 2.076 0.652 0.869 0.950 0.750 CB 1.697 21 residues pruned to eliminate duplicates Z: 8 12.799 1.790 0.779 0.781 0.857 0.714 CA 1.383 8 residues pruned to eliminate duplicates Z: 7 6.479 1.844 0.092 0.822 0.833 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 14 23.035 2.249 0.743 0.550 0.846 0.538 CB 1.833 14 residues pruned to eliminate duplicates Z: 6 2.447 1.451 0.570 0.438 0.600 0.400 CB 0.854 6 residues pruned to eliminate duplicates Z: 23 41.078 2.425 1.163 0.554 0.909 0.864 CB 1.742 23 residues pruned to eliminate duplicates Z: 11 19.177 2.172 0.193 0.887 1.000 0.800 CA 1.687 11 residues pruned to eliminate duplicates Z: 8 9.416 2.001 0.910 0.542 0.857 0.857 CB 1.042 Z: 26 36.063 2.301 1.063 0.439 0.920 0.600 CB 1.759 26 residues pruned to eliminate duplicates Z: 20 44.348 2.234 0.751 0.890 1.000 0.842 C 1.871 20 residues pruned to eliminate duplicates Z: 25 33.293 2.347 0.730 0.554 0.875 0.708 CB 1.815 25 residues pruned to eliminate duplicates Z: 26 40.648 2.255 0.939 0.636 0.920 0.760 CB 1.779 25 residues pruned to eliminate duplicates Z: 25 80.627 2.448 1.414 0.919 1.000 0.917 C 1.964 25 residues pruned to eliminate duplicates Z: 12 16.747 2.177 0.617 0.438 0.818 0.545 CA 1.867 12 residues pruned to eliminate duplicates Z: 19 45.968 2.265 0.834 0.906 1.000 0.778 CA 1.855 19 residues pruned to eliminate duplicates Z: 6 28.505 2.292 1.548 0.777 1.000 0.800 CB 1.709 6 residues pruned to eliminate duplicates Z: 19 43.124 2.285 0.683 0.905 1.000 0.944 CB 1.881 19 residues pruned to eliminate duplicates Z: 8 10.545 1.599 1.043 0.623 0.857 0.714 CA 1.268 8 residues pruned to eliminate duplicates Z: 8 17.502 2.327 0.762 0.735 0.857 0.714 CA 1.524 8 residues pruned to eliminate duplicates Z: 46 60.139 2.379 0.848 0.665 0.956 0.689 CB 1.831 46 residues pruned to eliminate duplicates Z: 19 46.963 2.319 0.773 0.914 1.000 0.889 CA 1.904 19 residues pruned to eliminate duplicates Z: 21 36.851 2.148 0.645 0.867 1.000 0.900 C 1.706 21 residues pruned to eliminate duplicates Z: 24 30.493 2.258 0.587 0.540 0.957 0.565 CB 1.784 24 residues pruned to eliminate duplicates Z: 13 23.316 2.110 0.623 0.661 1.000 0.583 CA 1.693 13 residues pruned to eliminate duplicates Z: 18 38.774 2.312 0.458 0.954 1.000 1.000 CB 1.919 18 residues pruned to eliminate duplicates Z: 6 3.754 1.446 0.093 0.779 0.800 0.600 O 1.037 6 residues pruned to eliminate duplicates Z: 14 15.138 2.068 1.013 0.482 0.923 0.538 CB 1.113 14 residues pruned to eliminate duplicates Z: 6 12.222 2.249 0.535 0.677 1.000 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 25 79.651 2.398 1.436 0.916 1.000 0.833 C 1.966 25 residues pruned to eliminate duplicates Z: 24 75.369 2.492 1.441 0.899 0.957 0.826 C 1.930 24 residues pruned to eliminate duplicates Z: 26 59.210 2.261 1.084 0.873 1.000 0.800 CA 1.830 25 residues pruned to eliminate duplicates Z: 26 22.136 2.153 0.759 0.470 0.880 0.560 CB 1.369 26 residues pruned to eliminate duplicates Z: 25 67.743 2.360 1.237 0.886 1.000 0.875 CA 1.890 25 residues pruned to eliminate duplicates Z: 30 49.067 2.244 0.860 0.707 0.966 0.828 CA 1.874 29 residues pruned to eliminate duplicates Z: 19 42.898 2.219 0.767 0.914 1.000 0.889 CA 1.824 19 residues pruned to eliminate duplicates Z: 9 19.079 2.167 1.211 0.630 0.875 0.625 CB 1.423 8 residues pruned to eliminate duplicates Z: 14 23.106 2.364 0.865 0.437 0.846 0.615 CB 1.833 14 residues pruned to eliminate duplicates Z: 6 4.469 1.412 0.322 0.656 0.800 0.800 N 1.159 6 residues pruned to eliminate duplicates Z: 19 42.625 2.281 0.653 0.906 1.000 0.944 CA 1.895 19 residues pruned to eliminate duplicates Z: 26 36.598 2.401 0.989 0.542 0.920 0.800 CB 1.599 26 residues pruned to eliminate duplicates Z: 31 44.641 2.265 0.777 0.715 0.933 0.800 C 1.785 31 residues pruned to eliminate duplicates Z: 20 44.616 2.288 0.743 0.896 1.000 1.000 CB 1.840 20 residues pruned to eliminate duplicates Z: 21 23.135 1.972 1.083 0.467 0.850 0.550 CB 1.532 21 residues pruned to eliminate duplicates Z: 16 28.200 2.499 0.917 0.498 0.867 0.600 CB 1.758 16 residues pruned to eliminate duplicates Z: 16 17.480 2.062 0.672 0.436 1.000 0.667 CB 1.399 16 residues pruned to eliminate duplicates Z: 24 49.341 2.500 1.291 0.568 0.913 0.696 CB 1.842 24 residues pruned to eliminate duplicates Z: 14 15.602 2.067 0.662 0.520 0.769 0.692 C 1.605 14 residues pruned to eliminate duplicates Z: 6 10.889 2.058 1.141 0.489 0.800 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 10 15.212 2.069 0.208 0.796 1.000 0.444 CA 1.565 10 residues pruned to eliminate duplicates Z: 14 17.605 2.139 0.529 0.438 0.923 0.692 C 1.724 14 residues pruned to eliminate duplicates Z: 16 11.865 1.832 0.897 0.380 0.733 0.333 CB 1.366 16 residues pruned to eliminate duplicates Z: 11 16.237 1.970 0.377 0.776 1.000 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 10 24.367 2.477 0.965 0.511 0.889 0.444 CB 1.857 10 residues pruned to eliminate duplicates Z: 6 17.096 2.144 0.565 0.805 1.000 1.000 CA 1.746 6 residues pruned to eliminate duplicates Z: 47 46.990 2.381 0.897 0.449 0.891 0.435 CB 1.814 47 residues pruned to eliminate duplicates Z: 7 3.972 1.880 0.872 0.400 0.833 0.667 CB 0.614 7 residues pruned to eliminate duplicates Z: 8 6.759 1.567 0.656 0.564 0.857 0.714 CA 1.080 8 residues pruned to eliminate duplicates Z: 7 8.213 1.683 0.069 0.790 1.000 0.667 N 1.445 7 residues pruned to eliminate duplicates Z: 8 14.458 2.095 0.544 0.628 1.000 0.714 CB 1.497 8 residues pruned to eliminate duplicates Z: 10 17.753 2.204 0.210 0.892 1.000 0.889 CA 1.594 10 residues pruned to eliminate duplicates Z: 19 44.489 2.251 0.767 0.916 1.000 0.889 CB 1.862 19 residues pruned to eliminate duplicates Z: 11 18.347 2.020 0.399 0.807 1.000 0.800 CB 1.570 11 residues pruned to eliminate duplicates Z: 18 43.663 2.333 0.630 0.940 1.000 1.000 CB 1.935 18 residues pruned to eliminate duplicates Z: 23 69.145 2.436 1.278 0.950 0.955 0.955 C 1.920 23 residues pruned to eliminate duplicates Z: 8 3.388 1.774 0.010 0.327 0.714 0.286 CB 1.210 8 residues pruned to eliminate duplicates Z: 13 21.837 1.960 0.843 0.700 0.917 0.667 C 1.587 13 residues pruned to eliminate duplicates Z: 8 5.925 1.670 -0.165 0.909 1.000 1.000 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 7.846 1.606 0.202 0.912 1.000 0.857 CB 1.087 8 residues pruned to eliminate duplicates Z: 15 56.789 2.500 1.377 0.817 1.000 0.929 CA 1.938 15 residues pruned to eliminate duplicates Z: 19 40.643 2.396 0.780 0.620 1.000 0.722 CB 2.006 19 residues pruned to eliminate duplicates Z: 10 21.332 2.286 0.362 0.851 1.000 0.667 CB 1.691 10 residues pruned to eliminate duplicates Z: 6 6.998 1.759 0.597 0.427 0.800 0.600 CA 1.503 6 residues pruned to eliminate duplicates Z: 19 45.979 2.273 0.800 0.898 1.000 0.778 CA 1.895 19 residues pruned to eliminate duplicates Z: 17 28.956 2.241 0.673 0.635 0.938 0.812 CA 1.814 17 residues pruned to eliminate duplicates Z: 41 48.364 2.459 0.837 0.500 0.900 0.450 CB 1.881 41 residues pruned to eliminate duplicates Z: 6 4.662 1.710 -0.021 0.643 0.800 0.800 CB 1.362 Z: 6 5.133 1.636 0.358 0.609 0.800 0.200 CA 1.164 6 residues pruned to eliminate duplicates Z: 19 39.991 2.279 0.641 0.881 1.000 0.833 CB 1.824 19 residues pruned to eliminate duplicates Z: 7 5.946 1.744 -0.052 0.902 1.000 1.000 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 8.790 1.948 0.586 0.723 0.667 0.333 CB 1.424 7 residues pruned to eliminate duplicates Z: 10 8.778 1.840 0.836 0.475 1.000 0.778 CB 0.889 10 residues pruned to eliminate duplicates Z: 25 33.624 2.297 1.178 0.469 0.833 0.625 CB 1.699 25 residues pruned to eliminate duplicates 6 1.969 1.228 -0.105 0.295 1.000 0.400 CB 1.009 ? Z: 17 49.839 2.529 1.322 0.607 0.938 0.875 CB 2.044 17 residues pruned to eliminate duplicates Z: 15 14.478 1.944 0.587 0.478 0.929 0.714 CB 1.380 15 residues pruned to eliminate duplicates Z: 7 5.004 1.669 -0.129 0.877 1.000 0.833 CB 1.021 7 residues pruned to eliminate duplicates Z: 14 24.496 2.289 0.904 0.468 0.923 0.538 CB 1.744 14 residues pruned to eliminate duplicates Z: 19 45.639 2.284 0.822 0.916 1.000 1.000 CA 1.826 19 residues pruned to eliminate duplicates Z: 6 9.187 1.538 0.861 0.739 1.000 0.600 C 1.158 Z: 8 16.280 2.129 0.540 0.785 0.857 0.429 CA 1.705 8 residues pruned to eliminate duplicates Z: 23 37.089 2.338 0.920 0.567 0.909 0.773 CB 1.817 23 residues pruned to eliminate duplicates Z: 6 2.827 1.532 0.083 0.651 0.800 0.600 CB 0.828 6 residues pruned to eliminate duplicates Z: 43 60.802 2.328 0.898 0.706 0.929 0.810 C 1.897 43 residues pruned to eliminate duplicates Z: 16 9.140 1.822 0.236 0.418 0.800 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 63 75.842 2.553 1.088 0.498 0.935 0.613 CB 1.935 63 residues pruned to eliminate duplicates Z: 13 7.851 2.013 0.683 0.119 0.667 0.333 CB 1.621 11 residues pruned to eliminate duplicates Z: 28 33.250 2.251 1.103 0.392 0.889 0.667 CB 1.706 28 residues pruned to eliminate duplicates Z: 43 64.786 2.540 1.056 0.527 0.952 0.595 CB 1.957 43 residues pruned to eliminate duplicates Z: 10 5.953 1.636 0.596 0.400 0.778 0.667 C 1.086 10 residues pruned to eliminate duplicates Z: 12 32.713 2.403 1.106 0.615 0.909 0.909 CA 1.922 12 residues pruned to eliminate duplicates Z: 19 14.508 1.832 0.440 0.508 0.889 0.611 CA 1.447 18 residues pruned to eliminate duplicates Z: 9 30.086 2.438 0.922 0.913 0.875 0.625 CA 1.836 9 residues pruned to eliminate duplicates Z: 14 24.185 1.936 0.883 0.640 1.000 0.846 C 1.613 11 residues pruned to eliminate duplicates Z: 26 42.122 2.308 1.226 0.502 0.920 0.680 CB 1.779 27 residues pruned to eliminate duplicates Z: 27 36.528 2.362 1.027 0.476 0.923 0.731 CB 1.661 27 residues pruned to eliminate duplicates Z: 7 5.366 1.716 -0.063 0.886 1.000 1.000 CB 0.983 7 residues pruned to eliminate duplicates Z: 13 8.825 1.588 0.226 0.613 1.000 0.750 CB 1.176 13 residues pruned to eliminate duplicates Z: 6 5.702 1.609 0.172 0.876 1.000 1.000 CB 0.982 6 residues pruned to eliminate duplicates Z: 6 3.188 1.684 0.553 0.300 0.600 0.400 CB 1.136 Z: 7 13.314 1.982 0.733 0.736 1.000 1.000 CA 1.280 7 residues pruned to eliminate duplicates Z: 16 18.582 2.202 0.795 0.432 0.867 0.533 CB 1.503 16 residues pruned to eliminate duplicates Z: 29 38.353 2.329 1.100 0.369 0.964 0.536 CB 1.768 29 residues pruned to eliminate duplicates Z: 20 42.080 2.268 0.630 0.893 1.000 1.000 CB 1.875 20 residues pruned to eliminate duplicates Z: 18 15.438 1.948 0.411 0.508 0.941 0.529 CB 1.435 20 residues pruned to eliminate duplicates Z: 23 38.477 2.438 1.103 0.519 0.864 0.636 CB 1.819 23 residues pruned to eliminate duplicates Z: 8 31.610 2.479 0.847 0.829 1.000 0.714 CA 1.963 8 residues pruned to eliminate duplicates Z: 12 15.895 2.060 0.562 0.551 1.000 0.545 CB 1.417 12 residues pruned to eliminate duplicates Z: 8 12.627 2.013 1.121 0.452 0.857 0.857 CB 1.370 8 residues pruned to eliminate duplicates Z: 7 8.934 2.033 0.396 0.449 0.833 0.667 C 1.625 7 residues pruned to eliminate duplicates Z: 11 15.252 1.947 0.613 0.646 0.900 0.800 CB 1.489 11 residues pruned to eliminate duplicates Z: 14 11.204 1.795 0.280 0.482 0.923 0.692 C 1.492 14 residues pruned to eliminate duplicates Z: 6 5.936 1.555 0.306 0.756 1.000 0.600 CA 1.041 6 residues pruned to eliminate duplicates Z: 17 20.990 2.149 0.885 0.430 0.875 0.375 CB 1.592 17 residues pruned to eliminate duplicates Z: 19 48.649 2.312 0.854 0.912 1.000 0.889 CB 1.894 19 residues pruned to eliminate duplicates Z: 31 50.628 2.292 0.841 0.739 0.933 0.667 C 1.895 31 residues pruned to eliminate duplicates Z: 30 20.540 1.945 0.511 0.447 0.862 0.586 CB 1.588 30 residues pruned to eliminate duplicates Z: 12 22.174 2.586 0.426 0.538 0.909 0.636 C 1.920 12 residues pruned to eliminate duplicates Z: 27 38.903 2.230 0.775 0.694 0.923 0.769 C 1.748 27 residues pruned to eliminate duplicates Z: 7 3.996 1.420 0.344 0.362 1.000 0.667 N 0.992 Z: 19 39.953 2.239 0.676 0.872 1.000 0.833 CA 1.829 19 residues pruned to eliminate duplicates Z: 8 5.299 1.788 1.009 0.308 0.571 0.143 CB 1.207 8 residues pruned to eliminate duplicates Z: 32 47.543 2.478 1.081 0.422 0.903 0.645 CB 1.988 32 residues pruned to eliminate duplicates Z: 25 80.493 2.423 1.561 0.923 0.958 0.750 C 1.941 29 residues pruned to eliminate duplicates Z: 51 55.118 2.474 0.957 0.444 0.900 0.640 CB 1.895 51 residues pruned to eliminate duplicates Z: 6 6.916 1.591 0.149 0.814 1.000 0.400 CA 1.287 4 residues pruned to eliminate duplicates Z: 14 22.736 2.274 0.652 0.535 0.923 0.692 CB 1.757 14 residues pruned to eliminate duplicates Z: 10 8.446 1.709 0.745 0.676 0.889 0.778 CB 0.903 Z: 14 24.942 1.998 0.668 0.858 1.000 0.923 CB 1.529 14 residues pruned to eliminate duplicates Z: 12 23.285 2.422 0.910 0.297 0.909 0.545 C 2.095 12 residues pruned to eliminate duplicates Z: 21 59.716 2.317 1.251 0.891 1.000 0.750 CA 1.841 21 residues pruned to eliminate duplicates Z: 54 65.542 2.500 1.053 0.486 0.925 0.604 CB 1.924 54 residues pruned to eliminate duplicates Z: 8 14.487 2.054 0.421 0.792 1.000 0.714 CA 1.453 8 residues pruned to eliminate duplicates Z: 48 49.911 2.492 0.897 0.476 0.851 0.489 CB 1.854 48 residues pruned to eliminate duplicates Z: 17 19.149 2.218 0.718 0.458 0.750 0.500 CB 1.749 17 residues pruned to eliminate duplicates Z: 50 62.156 2.509 1.009 0.477 0.918 0.653 CB 1.964 50 residues pruned to eliminate duplicates Z: 10 12.823 1.684 0.943 0.614 0.889 0.778 CB 1.320 Z: 6 2.743 1.449 0.046 0.381 0.800 0.600 O 1.148 Z: 18 24.072 2.159 0.596 0.515 1.000 0.647 CA 1.670 18 residues pruned to eliminate duplicates Z: 21 55.080 2.388 1.345 0.797 0.950 0.850 CA 1.785 21 residues pruned to eliminate duplicates Z: 12 20.313 2.356 0.788 0.466 0.818 0.727 CB 1.840 12 residues pruned to eliminate duplicates Z: 18 14.380 1.945 0.446 0.515 0.882 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 8 4.968 1.656 -0.261 0.920 1.000 1.000 CB 1.080 8 residues pruned to eliminate duplicates Z: 37 34.512 2.199 0.752 0.450 0.861 0.444 CB 1.825 37 residues pruned to eliminate duplicates Z: 35 41.175 2.316 0.805 0.559 0.824 0.618 CB 1.937 35 residues pruned to eliminate duplicates Z: 59 68.797 2.524 1.041 0.456 0.948 0.569 CB 1.934 59 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.821 1.553 0.681 0.482 1.000 0.667 CB 1.246 7 residues pruned to eliminate duplicates Z: 9 12.494 1.875 0.736 0.620 0.875 0.625 CA 1.385 9 residues pruned to eliminate duplicates Z: 6 7.438 1.623 0.812 0.388 1.000 0.600 C 1.273 6 residues pruned to eliminate duplicates Z: 15 30.534 2.444 0.840 0.486 0.929 0.429 CB 1.982 15 residues pruned to eliminate duplicates Z: 24 34.825 2.387 0.816 0.593 0.870 0.652 CB 1.762 24 residues pruned to eliminate duplicates Z: 18 31.344 2.304 0.785 0.524 0.941 0.647 C 1.918 18 residues pruned to eliminate duplicates Z: 18 30.465 2.359 0.707 0.553 0.941 0.765 CB 1.852 18 residues pruned to eliminate duplicates Z: 32 30.332 2.159 0.568 0.526 0.871 0.548 CB 1.800 32 residues pruned to eliminate duplicates Z: 24 37.207 2.407 0.743 0.482 0.957 0.652 CB 1.968 24 residues pruned to eliminate duplicates Z: 85 84.342 2.539 0.976 0.499 0.940 0.631 CB 1.952 86 residues pruned to eliminate duplicates Z: 9 13.233 2.382 0.250 0.388 1.000 0.500 CA 1.769 9 residues pruned to eliminate duplicates Z: 17 25.090 2.383 0.629 0.419 0.875 0.438 CB 2.009 17 residues pruned to eliminate duplicates Z: 24 38.121 2.378 0.857 0.572 0.870 0.652 CB 1.930 25 residues pruned to eliminate duplicates Z: 6 2.615 1.658 0.787 0.476 0.800 0.600 CB 0.505 6 residues pruned to eliminate duplicates Z: 25 43.633 2.390 0.855 0.606 0.958 0.708 CB 1.895 24 residues pruned to eliminate duplicates Z: 6 8.677 1.824 1.236 0.341 1.000 0.800 CB 1.131 Z: 7 12.426 1.944 0.819 0.540 1.000 1.000 CA 1.379 6 residues pruned to eliminate duplicates Z: 20 38.948 2.240 0.657 0.906 1.000 0.789 CB 1.712 20 residues pruned to eliminate duplicates Z: 28 50.871 2.389 0.738 0.745 0.963 0.852 C 1.967 28 residues pruned to eliminate duplicates Z: 39 39.896 2.196 0.655 0.621 0.895 0.789 C 1.776 39 residues pruned to eliminate duplicates Z: 31 48.248 2.211 0.826 0.757 0.967 0.733 C 1.796 31 residues pruned to eliminate duplicates Z: 28 53.579 2.367 0.893 0.719 0.963 0.815 C 1.961 28 residues pruned to eliminate duplicates Z: 29 45.097 2.310 0.864 0.685 0.893 0.786 CB 1.871 29 residues pruned to eliminate duplicates Z: 30 52.595 2.311 0.923 0.737 0.931 0.759 C 1.909 30 residues pruned to eliminate duplicates Z: 22 46.160 2.250 0.827 0.819 1.000 0.952 CB 1.857 22 residues pruned to eliminate duplicates Z: 30 40.287 2.179 0.887 0.659 0.897 0.828 C 1.750 31 residues pruned to eliminate duplicates Z: 19 43.172 2.231 0.736 0.937 1.000 1.000 CA 1.829 19 residues pruned to eliminate duplicates Z: 30 49.135 2.272 0.936 0.709 0.931 0.759 CB 1.843 30 residues pruned to eliminate duplicates Z: 31 48.167 2.274 0.890 0.700 0.933 0.733 C 1.827 31 residues pruned to eliminate duplicates Z: 30 50.260 2.276 0.846 0.721 0.966 0.759 C 1.884 30 residues pruned to eliminate duplicates Z: 41 53.366 2.285 0.895 0.635 0.925 0.750 C 1.856 41 residues pruned to eliminate duplicates Z: 30 47.293 2.301 0.718 0.759 0.931 0.862 C 1.895 29 residues pruned to eliminate duplicates Z: 20 45.251 2.245 0.792 0.904 1.000 0.789 CA 1.838 20 residues pruned to eliminate duplicates Z: 32 44.016 2.239 0.710 0.697 0.968 0.710 C 1.782 32 residues pruned to eliminate duplicates Z: 29 50.832 2.354 0.902 0.727 0.929 0.821 C 1.883 30 residues pruned to eliminate duplicates Z: 6 8.713 2.195 0.131 0.478 1.000 0.400 CB 1.605 6 residues pruned to eliminate duplicates Z: 30 44.273 2.256 0.895 0.668 0.897 0.759 CB 1.837 30 residues pruned to eliminate duplicates Z: 30 51.709 2.288 1.001 0.692 0.966 0.621 C 1.822 30 residues pruned to eliminate duplicates Z: 29 50.198 2.355 0.839 0.755 0.929 0.786 C 1.879 29 residues pruned to eliminate duplicates Z: 43 54.110 2.331 0.854 0.643 0.881 0.714 CB 1.919 43 residues pruned to eliminate duplicates Z: 30 50.839 2.247 1.013 0.731 0.931 0.655 C 1.822 30 residues pruned to eliminate duplicates Z: 34 53.566 2.323 0.928 0.733 0.879 0.788 C 1.921 34 residues pruned to eliminate duplicates Z: 19 31.478 2.221 0.921 0.555 0.944 0.722 CB 1.745 19 residues pruned to eliminate duplicates Z: 20 22.582 2.063 1.124 0.364 0.842 0.421 CB 1.625 20 residues pruned to eliminate duplicates Z: 41 69.570 2.388 0.998 0.671 0.975 0.750 CB 2.019 41 residues pruned to eliminate duplicates Z: 8 14.938 1.906 1.019 0.378 1.000 0.286 CA 1.671 8 residues pruned to eliminate duplicates Z: 16 30.312 2.415 0.892 0.554 0.867 0.667 C 1.875 15 residues pruned to eliminate duplicates Z: 7 9.055 1.619 0.567 0.611 1.000 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 42 55.053 2.313 0.841 0.630 0.902 0.732 C 1.981 42 residues pruned to eliminate duplicates Z: 18 16.766 2.101 0.775 0.394 0.765 0.529 CB 1.594 18 residues pruned to eliminate duplicates Z: 41 55.944 2.369 0.805 0.653 0.900 0.775 CB 1.993 41 residues pruned to eliminate duplicates Z: 42 64.477 2.366 0.936 0.683 0.927 0.683 C 2.004 42 residues pruned to eliminate duplicates Z: 37 33.635 2.274 0.556 0.463 0.944 0.611 CB 1.742 43 residues pruned to eliminate duplicates Z: 6 5.030 1.708 0.086 0.376 1.000 0.600 C 1.384 6 residues pruned to eliminate duplicates Z: 8 11.598 2.201 0.992 0.586 0.857 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 6 2.773 2.039 1.200 0.339 0.600 0.400 CB 0.549 6 residues pruned to eliminate duplicates Z: 24 33.603 2.287 1.032 0.444 0.913 0.565 CB 1.749 24 residues pruned to eliminate duplicates Z: 7 8.240 1.959 0.990 0.500 0.667 0.500 CA 1.294 7 residues pruned to eliminate duplicates Z: 38 43.509 2.320 0.996 0.460 0.973 0.622 CB 1.653 38 residues pruned to eliminate duplicates Z: 33 33.623 2.236 0.874 0.455 0.938 0.750 CB 1.584 33 residues pruned to eliminate duplicates Z: 26 31.469 2.395 0.752 0.459 0.880 0.680 CB 1.778 26 residues pruned to eliminate duplicates Z: 18 36.008 2.532 1.010 0.503 0.882 0.706 CB 1.938 18 residues pruned to eliminate duplicates Z: 50 56.862 2.330 0.784 0.619 0.980 0.714 CB 1.783 50 residues pruned to eliminate duplicates Z: 26 33.734 2.225 0.793 0.502 0.920 0.560 CB 1.834 26 residues pruned to eliminate duplicates Z: 36 41.303 2.348 0.867 0.478 0.971 0.629 CB 1.675 36 residues pruned to eliminate duplicates Z: 38 42.788 2.329 0.945 0.470 0.973 0.730 CB 1.645 38 residues pruned to eliminate duplicates Z: 24 44.610 2.506 1.104 0.532 0.913 0.652 CB 1.872 24 residues pruned to eliminate duplicates Z: 26 39.668 2.436 1.121 0.503 0.880 0.720 CB 1.740 26 residues pruned to eliminate duplicates Z: 24 44.981 2.475 1.049 0.544 0.957 0.739 CB 1.853 24 residues pruned to eliminate duplicates Z: 20 30.370 2.333 1.123 0.454 0.842 0.632 CB 1.752 20 residues pruned to eliminate duplicates Z: 64 63.077 2.392 0.995 0.475 0.937 0.619 CB 1.824 111 residues pruned to eliminate duplicates Z: 6 7.353 1.939 0.784 0.455 0.800 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 28 30.548 2.246 0.858 0.421 0.963 0.593 CB 1.589 28 residues pruned to eliminate duplicates Z: 12 18.752 2.231 0.856 0.590 0.909 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 39 41.638 2.316 1.051 0.418 0.947 0.632 CB 1.635 39 residues pruned to eliminate duplicates Z: 37 54.849 2.446 1.260 0.503 0.917 0.667 CB 1.798 37 residues pruned to eliminate duplicates Z: 14 24.736 2.348 1.123 0.455 0.846 0.615 CB 1.702 14 residues pruned to eliminate duplicates Z: 20 45.350 2.378 1.094 0.588 0.947 0.684 CA 2.026 20 residues pruned to eliminate duplicates Z: 24 57.436 2.565 1.278 0.532 0.957 0.696 CA 2.076 24 residues pruned to eliminate duplicates Z: 24 50.617 2.571 1.112 0.548 0.913 0.652 CA 2.031 24 residues pruned to eliminate duplicates Z: 17 39.786 2.609 1.143 0.517 0.875 0.750 CB 2.001 17 residues pruned to eliminate duplicates Z: 28 41.677 2.525 1.155 0.367 0.852 0.667 CB 1.996 28 residues pruned to eliminate duplicates Z: 23 45.745 2.559 1.366 0.482 0.818 0.682 CB 2.005 23 residues pruned to eliminate duplicates Z: 24 54.565 2.533 1.292 0.553 0.957 0.739 CB 1.946 24 residues pruned to eliminate duplicates Z: 36 44.276 2.446 0.927 0.453 0.886 0.543 CB 1.881 36 residues pruned to eliminate duplicates Z: 25 46.503 2.448 1.140 0.493 0.917 0.583 CB 1.991 25 residues pruned to eliminate duplicates Z: 14 29.065 2.326 1.161 0.532 0.846 0.538 CB 1.835 14 residues pruned to eliminate duplicates Z: 24 45.929 2.534 1.153 0.449 0.913 0.696 CB 2.025 24 residues pruned to eliminate duplicates Z: 27 43.950 2.440 1.229 0.478 0.923 0.692 CB 1.755 27 residues pruned to eliminate duplicates Z: 24 48.020 2.542 1.376 0.535 0.870 0.739 CB 1.842 24 residues pruned to eliminate duplicates Z: 14 25.159 2.389 0.766 0.611 0.923 0.538 CB 1.614 14 residues pruned to eliminate duplicates Z: 25 28.566 2.371 0.963 0.311 0.833 0.458 CB 1.855 25 residues pruned to eliminate duplicates Z: 63 73.208 2.580 1.083 0.466 0.919 0.565 CB 1.947 63 residues pruned to eliminate duplicates Z: 64 69.278 2.546 0.985 0.475 0.921 0.603 CB 1.924 64 residues pruned to eliminate duplicates Z: 62 70.686 2.560 1.004 0.492 0.918 0.525 CB 1.939 62 residues pruned to eliminate duplicates Z: 62 65.027 2.541 0.986 0.451 0.902 0.574 CB 1.924 62 residues pruned to eliminate duplicates Z: 42 55.889 2.546 1.015 0.472 0.902 0.512 CB 1.940 42 residues pruned to eliminate duplicates Z: 21 32.343 2.366 0.812 0.419 1.000 0.400 CB 1.834 21 residues pruned to eliminate duplicates Z: 55 71.153 2.600 1.004 0.482 0.944 0.611 CB 2.004 55 residues pruned to eliminate duplicates Z: 36 48.067 2.500 0.976 0.516 0.886 0.514 CB 1.828 36 residues pruned to eliminate duplicates Z: 40 55.896 2.519 1.059 0.489 0.923 0.615 CB 1.890 40 residues pruned to eliminate duplicates Z: 41 52.292 2.444 0.987 0.426 0.950 0.600 CB 1.935 41 residues pruned to eliminate duplicates Z: 31 34.145 2.315 0.857 0.400 0.900 0.467 CB 1.789 31 residues pruned to eliminate duplicates Z: 30 34.033 2.297 0.931 0.387 0.897 0.448 CB 1.791 30 residues pruned to eliminate duplicates Z: 63 68.752 2.550 0.979 0.461 0.919 0.548 CB 1.958 63 residues pruned to eliminate duplicates Z: 45 49.251 2.417 1.002 0.436 0.909 0.432 CB 1.803 45 residues pruned to eliminate duplicates Z: 58 64.092 2.502 0.971 0.468 0.912 0.491 CB 1.950 58 residues pruned to eliminate duplicates Z: 31 36.046 2.268 0.949 0.418 0.900 0.333 CB 1.802 31 residues pruned to eliminate duplicates Z: 63 72.467 2.536 1.109 0.455 0.919 0.500 CB 1.962 63 residues pruned to eliminate duplicates Z: 51 48.014 2.358 0.911 0.424 0.920 0.400 CB 1.773 51 residues pruned to eliminate duplicates Z: 62 78.355 2.587 1.145 0.504 0.918 0.541 CB 1.962 62 residues pruned to eliminate duplicates Z: 27 36.566 2.339 1.142 0.458 0.885 0.385 CB 1.690 27 residues pruned to eliminate duplicates Z: 25 40.401 2.477 1.079 0.478 0.875 0.500 CB 1.873 25 residues pruned to eliminate duplicates Z: 26 39.647 2.485 1.018 0.496 0.880 0.400 CB 1.804 26 residues pruned to eliminate duplicates Z: 26 36.847 2.484 1.012 0.472 0.880 0.520 CB 1.724 26 residues pruned to eliminate duplicates Z: 65 67.489 2.524 0.956 0.460 0.922 0.531 CB 1.931 65 residues pruned to eliminate duplicates Z: 63 72.224 2.560 1.069 0.495 0.903 0.548 CB 1.927 63 residues pruned to eliminate duplicates Z: 44 52.862 2.482 0.906 0.442 0.930 0.419 CB 1.945 44 residues pruned to eliminate duplicates Z: 42 54.467 2.522 1.011 0.452 0.902 0.512 CB 1.952 42 residues pruned to eliminate duplicates Z: 63 73.936 2.550 1.126 0.479 0.903 0.597 CB 1.958 63 residues pruned to eliminate duplicates Z: 41 54.559 2.542 1.038 0.451 0.900 0.450 CB 1.946 41 residues pruned to eliminate duplicates Z: 52 64.272 2.536 1.064 0.467 0.922 0.529 CB 1.929 52 residues pruned to eliminate duplicates Z: 28 35.297 2.353 0.966 0.447 0.889 0.519 CB 1.744 28 residues pruned to eliminate duplicates Z: 62 78.876 2.583 1.092 0.504 0.951 0.557 CB 1.957 62 residues pruned to eliminate duplicates Z: 65 67.401 2.488 1.015 0.472 0.922 0.531 CB 1.877 65 residues pruned to eliminate duplicates Z: 48 56.291 2.475 0.963 0.448 0.936 0.489 CB 1.904 48 residues pruned to eliminate duplicates Z: 62 67.848 2.534 1.056 0.467 0.918 0.607 CB 1.878 62 residues pruned to eliminate duplicates Z: 64 68.031 2.520 1.036 0.471 0.905 0.524 CB 1.903 64 residues pruned to eliminate duplicates Z: 67 64.780 2.463 0.984 0.462 0.924 0.500 CB 1.835 67 residues pruned to eliminate duplicates Z: 47 59.412 2.492 1.011 0.455 0.935 0.478 CB 1.959 47 residues pruned to eliminate duplicates Z: 47 57.067 2.476 1.022 0.430 0.935 0.522 CB 1.932 47 residues pruned to eliminate duplicates Z: 43 51.938 2.483 0.935 0.454 0.929 0.476 CB 1.882 43 residues pruned to eliminate duplicates Z: 18 14.439 1.926 0.408 0.491 0.941 0.588 CB 1.384 18 residues pruned to eliminate duplicates Z: 19 15.303 1.933 0.512 0.445 0.889 0.389 CB 1.468 20 residues pruned to eliminate duplicates Z: 7 7.355 1.665 0.649 0.516 0.833 0.500 C 1.291 7 residues pruned to eliminate duplicates Z: 17 16.520 2.009 0.517 0.492 0.938 0.562 CB 1.457 17 residues pruned to eliminate duplicates Z: 6 5.621 1.649 0.211 0.748 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 17 16.171 2.002 0.531 0.494 0.938 0.500 CB 1.414 17 residues pruned to eliminate duplicates Z: 16 17.801 2.062 0.587 0.517 0.933 0.667 CB 1.480 17 residues pruned to eliminate duplicates Z: 8 12.865 1.882 0.665 0.552 1.000 0.571 C 1.475 8 residues pruned to eliminate duplicates Z: 18 15.641 1.997 0.443 0.482 0.941 0.588 CB 1.425 18 residues pruned to eliminate duplicates Z: 18 17.704 1.994 0.595 0.506 0.941 0.471 CB 1.426 18 residues pruned to eliminate duplicates Z: 19 16.223 1.921 0.497 0.534 0.889 0.667 CB 1.446 19 residues pruned to eliminate duplicates Z: 16 14.687 1.924 0.531 0.479 0.867 0.733 CB 1.517 16 residues pruned to eliminate duplicates Z: 16 14.214 1.905 0.501 0.443 0.933 0.533 CB 1.458 16 residues pruned to eliminate duplicates Z: 18 17.878 2.002 0.530 0.494 0.941 0.471 CB 1.513 18 residues pruned to eliminate duplicates Z: 17 13.988 2.012 0.440 0.475 0.875 0.500 CB 1.415 17 residues pruned to eliminate duplicates Z: 17 16.752 2.017 0.476 0.494 0.938 0.625 CB 1.511 17 residues pruned to eliminate duplicates Z: 25 67.211 2.456 1.179 0.864 0.958 0.917 C 1.962 25 residues pruned to eliminate duplicates Z: 26 61.185 2.370 1.163 0.802 0.960 0.760 C 1.909 24 residues pruned to eliminate duplicates Z: 25 73.955 2.402 1.312 0.902 1.000 0.708 CB 1.939 27 residues pruned to eliminate duplicates Z: 25 78.468 2.440 1.348 0.911 1.000 0.833 C 1.980 25 residues pruned to eliminate duplicates Z: 25 70.364 2.472 1.300 0.846 0.958 0.792 C 1.958 25 residues pruned to eliminate duplicates Z: 35 57.751 2.240 1.145 0.733 0.941 0.735 C 1.777 35 residues pruned to eliminate duplicates Z: 27 66.933 2.327 1.364 0.839 0.962 0.808 CA 1.854 27 residues pruned to eliminate duplicates Z: 26 72.713 2.408 1.432 0.860 0.960 0.840 C 1.902 26 residues pruned to eliminate duplicates Z: 25 64.224 2.405 1.391 0.838 0.917 0.750 C 1.860 25 residues pruned to eliminate duplicates Z: 25 76.996 2.446 1.482 0.861 1.000 0.875 C 1.903 25 residues pruned to eliminate duplicates Z: 27 72.413 2.348 1.437 0.846 1.000 0.731 C 1.843 27 residues pruned to eliminate duplicates Z: 46 64.243 2.345 1.069 0.622 0.933 0.600 C 1.886 43 residues pruned to eliminate duplicates Z: 24 79.093 2.461 1.437 0.916 1.000 0.652 C 1.942 24 residues pruned to eliminate duplicates Z: 26 68.731 2.378 1.564 0.809 0.960 0.760 C 1.794 26 residues pruned to eliminate duplicates Z: 26 73.712 2.396 1.510 0.861 0.960 0.800 C 1.876 26 residues pruned to eliminate duplicates Z: 26 71.247 2.384 1.488 0.846 0.960 0.800 C 1.859 26 residues pruned to eliminate duplicates Z: 26 79.045 2.402 1.536 0.870 1.000 0.800 C 1.894 26 residues pruned to eliminate duplicates Z: 25 74.215 2.397 1.562 0.864 0.958 0.750 C 1.887 25 residues pruned to eliminate duplicates Z: 25 75.361 2.430 1.623 0.832 0.958 0.792 C 1.890 25 residues pruned to eliminate duplicates Z: 28 67.472 2.310 1.459 0.771 1.000 0.815 C 1.799 28 residues pruned to eliminate duplicates Z: 26 67.413 2.315 1.569 0.827 0.960 0.720 C 1.779 26 residues pruned to eliminate duplicates Z: 24 82.181 2.502 1.474 0.902 1.000 0.783 C 1.975 24 residues pruned to eliminate duplicates Z: 6 4.928 1.730 0.712 0.205 0.800 0.400 CA 1.321 6 residues pruned to eliminate duplicates Z: 37 39.691 2.288 0.895 0.480 0.972 0.611 CB 1.601 37 residues pruned to eliminate duplicates Z: 38 37.449 2.245 0.864 0.461 0.919 0.649 CB 1.666 38 residues pruned to eliminate duplicates Z: 30 44.377 2.452 1.149 0.411 0.966 0.655 CB 1.778 39 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 8 B: 18 C: 132 CC for partial structure against native data = 30.67 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.425, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.551, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.814 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.821 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.827 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1815 peaks > 0.5 sigma used to seed fragment search Space for about 242 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 64.724 2.513 0.993 0.903 0.917 0.833 CA 2.052 B: 25 51.076 2.522 1.177 0.496 0.917 0.750 C 2.080 C: 25 77.598 2.502 1.354 0.893 0.958 0.875 C 2.015 25 residues pruned to eliminate duplicates D: 63 69.557 2.490 1.002 0.490 0.935 0.532 CB 1.915 25 residues pruned to eliminate duplicates E: 26 73.753 2.404 1.380 0.893 0.960 0.880 C 1.928 26 residues pruned to eliminate duplicates F: 26 64.599 2.405 1.174 0.880 0.920 0.840 C 1.946 26 residues pruned to eliminate duplicates G: 24 79.890 2.460 1.390 0.933 1.000 0.870 CA 1.978 24 residues pruned to eliminate duplicates H: 16 31.001 2.391 0.967 0.513 0.867 0.533 CB 1.937 16 residues pruned to eliminate duplicates I: 24 47.919 2.573 1.278 0.524 0.870 0.696 CB 1.914 25 residues pruned to eliminate duplicates J: 26 71.375 2.416 1.138 0.890 1.000 0.880 C 1.987 26 residues pruned to eliminate duplicates K: 19 30.314 2.384 1.092 0.408 0.833 0.611 CB 1.894 19 residues pruned to eliminate duplicates L: 13 44.808 2.468 1.472 0.748 0.917 0.667 CA 1.854 13 residues pruned to eliminate duplicates M: 26 73.954 2.392 1.283 0.873 1.000 0.840 C 1.972 26 residues pruned to eliminate duplicates N: 24 76.652 2.532 1.184 0.911 1.000 0.870 C 2.048 24 residues pruned to eliminate duplicates O: 24 35.553 2.456 0.970 0.472 0.913 0.435 CB 1.726 24 residues pruned to eliminate duplicates P: 8 10.187 1.701 0.421 0.722 1.000 0.857 CB 1.303 Q: 25 35.187 2.399 1.132 0.487 0.833 0.458 CB 1.708 25 residues pruned to eliminate duplicates R: 25 76.811 2.511 1.282 0.890 0.958 0.833 C 2.055 25 residues pruned to eliminate duplicates S: 45 53.160 2.471 0.966 0.456 0.886 0.500 CB 1.948 45 residues pruned to eliminate duplicates T: 25 72.212 2.484 1.168 0.898 0.958 0.792 CB 2.043 25 residues pruned to eliminate duplicates U: 24 44.371 2.530 1.090 0.505 0.913 0.739 CB 1.907 V: 26 50.135 2.511 1.088 0.506 0.960 0.760 CB 1.981 24 residues pruned to eliminate duplicates W: 25 33.835 2.360 1.084 0.411 0.875 0.750 CB 1.760 25 residues pruned to eliminate duplicates X: 26 28.017 2.356 0.836 0.452 0.840 0.440 CB 1.619 26 residues pruned to eliminate duplicates Y: 26 67.376 2.414 1.294 0.894 0.920 0.800 C 1.898 26 residues pruned to eliminate duplicates Z: 61 55.874 2.488 0.837 0.451 0.883 0.567 CB 1.878 61 residues pruned to eliminate duplicates Z: 26 62.925 2.420 1.199 0.879 0.880 0.800 C 1.948 26 residues pruned to eliminate duplicates Z: 26 35.741 2.365 0.930 0.489 0.880 0.480 CB 1.799 26 residues pruned to eliminate duplicates Z: 39 53.043 2.589 0.857 0.468 0.921 0.684 CB 2.006 38 residues pruned to eliminate duplicates Z: 19 32.329 2.533 0.899 0.476 0.889 0.833 CB 1.826 19 residues pruned to eliminate duplicates Z: 9 23.223 2.495 0.442 0.902 0.875 0.750 CB 1.860 9 residues pruned to eliminate duplicates Z: 11 21.419 2.149 0.338 0.906 1.000 0.700 CA 1.676 11 residues pruned to eliminate duplicates Z: 26 63.943 2.383 1.074 0.881 0.960 0.840 CA 1.952 26 residues pruned to eliminate duplicates Z: 25 68.538 2.491 1.076 0.878 0.958 0.792 CA 2.048 25 residues pruned to eliminate duplicates Z: 14 19.704 2.063 0.876 0.485 0.846 0.538 CB 1.694 14 residues pruned to eliminate duplicates Z: 10 23.829 2.267 0.746 0.834 0.889 0.778 CB 1.692 10 residues pruned to eliminate duplicates Z: 25 76.126 2.518 1.157 0.893 1.000 0.875 C 2.054 25 residues pruned to eliminate duplicates Z: 28 32.529 2.383 0.971 0.445 0.852 0.630 CB 1.656 26 residues pruned to eliminate duplicates Z: 7 9.994 2.036 0.205 0.739 0.833 0.833 CA 1.610 7 residues pruned to eliminate duplicates Z: 12 21.368 2.011 0.509 0.852 1.000 0.727 CA 1.570 12 residues pruned to eliminate duplicates Z: 17 40.651 2.562 1.157 0.539 0.875 0.812 CA 2.023 17 residues pruned to eliminate duplicates Z: 8 12.103 2.275 0.382 0.465 0.857 0.714 CA 1.759 Z: 10 27.246 2.364 0.577 0.896 1.000 0.667 CA 1.746 10 residues pruned to eliminate duplicates Z: 25 40.115 2.453 0.870 0.491 0.958 0.708 CB 1.879 25 residues pruned to eliminate duplicates Z: 26 70.197 2.424 1.130 0.873 1.000 0.840 C 1.981 26 residues pruned to eliminate duplicates Z: 27 71.743 2.368 1.196 0.892 1.000 0.846 CA 1.944 27 residues pruned to eliminate duplicates Z: 18 30.969 2.465 0.818 0.485 0.941 0.706 CB 1.808 18 residues pruned to eliminate duplicates Z: 25 67.315 2.459 1.059 0.885 1.000 0.792 CB 1.960 25 residues pruned to eliminate duplicates Z: 7 13.601 2.048 0.903 0.495 0.833 0.667 C 1.717 Z: 39 43.575 2.394 0.970 0.450 0.868 0.500 CB 1.817 39 residues pruned to eliminate duplicates Z: 6 6.942 1.853 0.598 0.736 0.600 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 7 13.226 2.152 0.665 0.571 0.833 0.500 C 1.689 7 residues pruned to eliminate duplicates Z: 6 12.539 2.335 0.511 0.815 0.800 0.600 CB 1.510 7 residues pruned to eliminate duplicates Z: 25 76.788 2.516 1.310 0.893 0.958 0.792 C 2.019 25 residues pruned to eliminate duplicates Z: 19 19.372 1.981 0.535 0.511 1.000 0.667 CB 1.486 Z: 30 41.045 2.083 0.923 0.737 0.931 0.759 CB 1.652 Z: 58 58.669 2.509 0.850 0.449 0.912 0.596 CB 1.933 58 residues pruned to eliminate duplicates Z: 21 27.073 2.246 0.733 0.498 0.850 0.500 C 1.833 22 residues pruned to eliminate duplicates Z: 8 6.656 1.856 0.643 0.524 0.857 0.714 CB 0.940 Z: 33 56.704 2.365 1.310 0.621 0.875 0.719 CB 1.870 33 residues pruned to eliminate duplicates Z: 26 82.897 2.418 1.515 0.896 1.000 0.800 C 1.953 25 residues pruned to eliminate duplicates Z: 23 28.821 2.361 0.585 0.474 0.864 0.682 CB 1.951 29 residues pruned to eliminate duplicates Z: 26 77.006 2.413 1.469 0.901 0.960 0.680 C 1.922 26 residues pruned to eliminate duplicates Z: 6 10.059 2.204 0.575 0.650 0.800 0.200 CB 1.409 6 residues pruned to eliminate duplicates Z: 15 33.654 2.469 0.951 0.452 1.000 0.643 CB 1.962 15 residues pruned to eliminate duplicates Z: 25 78.367 2.488 1.329 0.893 0.958 0.875 CA 2.069 25 residues pruned to eliminate duplicates Z: 40 54.960 2.565 0.891 0.483 0.949 0.667 CB 1.945 41 residues pruned to eliminate duplicates Z: 41 44.582 2.105 0.882 0.655 0.900 0.750 CB 1.712 30 residues pruned to eliminate duplicates Z: 19 26.096 2.164 0.947 0.540 0.833 0.667 C 1.684 20 residues pruned to eliminate duplicates Z: 25 81.138 2.500 1.403 0.893 1.000 0.875 CA 1.979 26 residues pruned to eliminate duplicates Z: 26 69.867 2.412 1.325 0.887 0.920 0.800 C 1.953 26 residues pruned to eliminate duplicates Z: 8 4.648 1.757 0.397 0.515 0.857 0.571 CB 0.823 7 residues pruned to eliminate duplicates Z: 25 75.729 2.453 1.339 0.891 1.000 0.833 C 1.937 25 residues pruned to eliminate duplicates Z: 19 37.115 2.027 0.848 0.932 1.000 1.000 CB 1.631 19 residues pruned to eliminate duplicates Z: 23 50.925 2.598 1.119 0.560 0.955 0.682 CB 1.948 23 residues pruned to eliminate duplicates Z: 20 31.815 1.897 0.920 0.863 1.000 0.789 CA 1.471 20 residues pruned to eliminate duplicates Z: 30 32.121 1.998 0.591 0.715 0.931 0.759 C 1.658 30 residues pruned to eliminate duplicates Z: 50 64.387 2.548 0.994 0.483 0.939 0.612 CB 1.962 50 residues pruned to eliminate duplicates Z: 19 35.264 2.000 0.809 0.947 1.000 0.944 CA 1.588 19 residues pruned to eliminate duplicates Z: 7 12.050 1.846 0.390 0.839 1.000 0.833 CA 1.431 7 residues pruned to eliminate duplicates Z: 25 79.244 2.491 1.358 0.902 1.000 0.708 C 1.965 25 residues pruned to eliminate duplicates Z: 11 19.980 2.205 0.390 0.887 0.900 0.800 CA 1.651 11 residues pruned to eliminate duplicates Z: 26 72.297 2.419 1.410 0.894 0.920 0.880 C 1.934 26 residues pruned to eliminate duplicates Z: 25 70.151 2.479 1.252 0.875 0.917 0.667 C 2.036 25 residues pruned to eliminate duplicates Z: 10 19.333 2.327 0.168 0.888 1.000 0.778 CB 1.709 10 residues pruned to eliminate duplicates Z: 42 44.210 2.125 0.764 0.664 0.951 0.683 CB 1.663 40 residues pruned to eliminate duplicates Z: 19 32.215 1.999 0.726 0.915 1.000 0.944 CB 1.555 19 residues pruned to eliminate duplicates Z: 39 41.742 2.263 0.969 0.454 0.947 0.711 CB 1.681 39 residues pruned to eliminate duplicates Z: 15 28.660 2.322 0.712 0.673 1.000 0.714 CB 1.643 15 residues pruned to eliminate duplicates Z: 25 80.429 2.488 1.530 0.888 0.958 0.667 C 1.961 25 residues pruned to eliminate duplicates Z: 13 24.684 2.285 0.796 0.542 0.917 0.500 CB 1.818 13 residues pruned to eliminate duplicates Z: 20 26.623 1.943 0.565 0.916 1.000 0.947 CB 1.419 20 residues pruned to eliminate duplicates Z: 18 32.247 2.324 0.889 0.552 1.000 0.765 CB 1.694 18 residues pruned to eliminate duplicates Z: 46 70.626 2.416 1.016 0.692 0.933 0.733 C 1.942 44 residues pruned to eliminate duplicates Z: 19 33.117 1.934 0.968 0.891 0.944 0.889 CB 1.561 19 residues pruned to eliminate duplicates Z: 20 31.915 1.952 0.826 0.916 1.000 0.895 CB 1.451 20 residues pruned to eliminate duplicates Z: 26 61.370 2.339 1.103 0.878 0.960 0.840 CA 1.886 26 residues pruned to eliminate duplicates Z: 10 17.070 2.016 1.158 0.349 0.889 0.667 C 1.734 10 residues pruned to eliminate duplicates Z: 19 32.768 2.003 0.729 0.902 1.000 0.944 CB 1.590 19 residues pruned to eliminate duplicates Z: 19 35.133 2.449 1.136 0.444 0.889 0.833 CB 1.886 19 residues pruned to eliminate duplicates Z: 17 18.146 2.168 0.714 0.372 0.812 0.562 C 1.724 17 residues pruned to eliminate duplicates Z: 11 11.492 1.857 0.397 0.546 1.000 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 13 19.606 2.325 0.644 0.418 0.917 0.667 CB 1.760 13 residues pruned to eliminate duplicates Z: 40 50.368 2.430 0.971 0.495 0.949 0.667 CB 1.784 40 residues pruned to eliminate duplicates Z: 6 7.648 1.878 0.458 0.545 0.800 0.600 C 1.494 6 residues pruned to eliminate duplicates Z: 10 22.687 2.315 0.599 0.565 1.000 0.889 C 1.917 10 residues pruned to eliminate duplicates Z: 29 37.093 2.079 0.733 0.732 0.964 0.857 C 1.638 29 residues pruned to eliminate duplicates Z: 15 24.923 2.216 0.865 0.550 0.857 0.786 CA 1.791 18 residues pruned to eliminate duplicates Z: 20 32.070 1.904 0.762 0.891 1.000 0.632 CB 1.577 20 residues pruned to eliminate duplicates Z: 25 77.401 2.483 1.360 0.911 0.958 0.708 C 1.994 25 residues pruned to eliminate duplicates Z: 19 29.840 1.992 0.595 0.898 1.000 0.833 CB 1.584 19 residues pruned to eliminate duplicates Z: 18 30.906 2.014 0.630 0.938 1.000 1.000 CB 1.587 18 residues pruned to eliminate duplicates Z: 40 73.880 2.328 1.283 0.775 0.923 0.718 C 1.892 40 residues pruned to eliminate duplicates Z: 7 9.356 2.024 0.509 0.648 0.667 0.667 CB 1.634 7 residues pruned to eliminate duplicates Z: 9 29.329 2.493 0.633 0.921 1.000 1.000 CA 1.792 9 residues pruned to eliminate duplicates Z: 19 32.283 2.003 0.675 0.928 1.000 1.000 CB 1.589 19 residues pruned to eliminate duplicates Z: 20 23.931 2.024 0.986 0.480 0.842 0.684 CA 1.655 15 residues pruned to eliminate duplicates Z: 24 38.213 2.345 0.676 0.645 0.957 0.826 CB 1.851 24 residues pruned to eliminate duplicates Z: 19 34.330 1.978 0.838 0.934 1.000 0.944 CA 1.553 19 residues pruned to eliminate duplicates Z: 42 45.886 2.357 0.879 0.510 0.902 0.537 CB 1.775 42 residues pruned to eliminate duplicates Z: 16 26.177 2.433 0.676 0.529 0.800 0.667 CB 2.013 16 residues pruned to eliminate duplicates Z: 10 19.023 2.212 0.229 0.916 1.000 1.000 CB 1.647 10 residues pruned to eliminate duplicates Z: 20 28.519 1.889 0.603 0.904 1.000 0.895 CA 1.539 20 residues pruned to eliminate duplicates Z: 8 14.734 1.874 0.675 0.745 1.000 0.857 C 1.425 8 residues pruned to eliminate duplicates Z: 21 56.255 2.546 1.272 0.585 0.950 0.750 CA 2.111 21 residues pruned to eliminate duplicates Z: 60 70.122 2.536 1.035 0.465 0.949 0.525 CB 1.931 60 residues pruned to eliminate duplicates Z: 27 35.297 2.334 0.927 0.481 0.923 0.692 CB 1.699 27 residues pruned to eliminate duplicates Z: 6 3.905 1.694 0.913 0.518 0.600 0.600 C 0.882 6 residues pruned to eliminate duplicates Z: 9 19.285 2.338 0.244 0.911 1.000 0.875 CB 1.660 9 residues pruned to eliminate duplicates Z: 8 9.627 1.733 0.404 0.781 1.000 0.571 CA 1.167 8 residues pruned to eliminate duplicates Z: 6 7.660 1.809 0.019 0.878 1.000 0.800 CA 1.349 5 residues pruned to eliminate duplicates Z: 20 26.811 1.891 0.526 0.870 1.000 0.842 CA 1.556 20 residues pruned to eliminate duplicates Z: 29 36.022 1.973 0.786 0.737 1.000 0.679 CB 1.562 29 residues pruned to eliminate duplicates Z: 7 11.498 1.968 0.515 0.632 1.000 0.833 CA 1.390 8 residues pruned to eliminate duplicates Z: 24 45.176 2.444 0.887 0.599 0.913 0.652 C 2.036 21 residues pruned to eliminate duplicates Z: 6 13.539 2.153 0.326 0.825 1.000 1.000 CA 1.600 6 residues pruned to eliminate duplicates Z: 14 23.582 2.228 0.966 0.483 1.000 0.692 CB 1.519 14 residues pruned to eliminate duplicates Z: 8 16.818 2.023 0.935 0.765 0.857 0.714 CA 1.498 8 residues pruned to eliminate duplicates Z: 18 30.203 2.004 0.603 0.941 1.000 1.000 CB 1.582 18 residues pruned to eliminate duplicates Z: 21 16.914 2.081 0.885 0.357 0.700 0.500 CB 1.607 21 residues pruned to eliminate duplicates Z: 38 31.790 2.145 0.860 0.472 0.919 0.649 CB 1.466 38 residues pruned to eliminate duplicates Z: 20 29.436 1.944 0.539 0.888 1.000 0.947 C 1.627 20 residues pruned to eliminate duplicates Z: 37 32.470 2.048 0.708 0.613 0.889 0.722 CB 1.563 37 residues pruned to eliminate duplicates Z: 11 12.029 1.971 1.059 0.355 0.800 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 13 20.262 1.919 0.632 0.617 1.000 0.750 C 1.672 13 residues pruned to eliminate duplicates Z: 7 11.855 2.041 0.590 0.735 0.833 0.333 C 1.449 7 residues pruned to eliminate duplicates Z: 20 26.749 2.209 1.227 0.429 0.789 0.632 CB 1.702 22 residues pruned to eliminate duplicates Z: 11 10.332 1.866 1.319 0.514 0.800 0.600 CB 0.931 11 residues pruned to eliminate duplicates Z: 18 43.824 2.431 0.958 0.586 1.000 0.882 CA 2.055 18 residues pruned to eliminate duplicates Z: 15 18.092 2.071 0.756 0.506 0.857 0.571 CB 1.541 15 residues pruned to eliminate duplicates Z: 7 5.369 1.897 -0.138 0.785 0.667 0.500 C 1.565 7 residues pruned to eliminate duplicates Z: 16 27.093 2.312 0.652 0.589 0.933 0.467 CB 1.802 16 residues pruned to eliminate duplicates Z: 23 50.481 2.622 1.036 0.536 0.955 0.682 CB 2.038 22 residues pruned to eliminate duplicates Z: 18 27.199 1.990 0.470 0.933 1.000 0.941 CB 1.573 18 residues pruned to eliminate duplicates Z: 20 24.607 2.350 0.710 0.432 0.895 0.632 CB 1.685 20 residues pruned to eliminate duplicates Z: 20 34.280 2.371 0.861 0.543 0.895 0.737 C 1.910 20 residues pruned to eliminate duplicates Z: 11 25.074 2.160 0.555 0.896 1.000 0.800 CA 1.691 11 residues pruned to eliminate duplicates Z: 19 32.237 1.955 0.785 0.925 1.000 1.000 CA 1.529 19 residues pruned to eliminate duplicates Z: 16 15.117 1.968 0.511 0.501 0.933 0.733 CB 1.405 16 residues pruned to eliminate duplicates Z: 25 81.926 2.453 1.529 0.920 0.958 0.875 C 1.981 25 residues pruned to eliminate duplicates Z: 8 6.845 1.694 0.471 0.441 0.857 0.571 C 1.288 8 residues pruned to eliminate duplicates Z: 7 11.794 1.891 0.413 0.708 1.000 0.667 C 1.493 7 residues pruned to eliminate duplicates Z: 20 21.705 2.308 0.456 0.387 0.842 0.684 C 1.984 20 residues pruned to eliminate duplicates Z: 10 5.273 1.734 -0.053 0.412 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 7.668 1.561 0.449 0.802 1.000 0.600 CA 1.165 6 residues pruned to eliminate duplicates Z: 7 15.208 2.253 1.027 0.540 0.833 0.833 C 1.570 7 residues pruned to eliminate duplicates Z: 20 28.463 1.968 0.501 0.887 1.000 0.895 CB 1.594 20 residues pruned to eliminate duplicates Z: 30 38.819 2.034 0.751 0.763 0.966 0.862 C 1.660 30 residues pruned to eliminate duplicates Z: 51 75.651 2.642 1.089 0.509 0.940 0.620 CB 2.044 52 residues pruned to eliminate duplicates Z: 9 7.684 1.874 0.724 0.474 0.750 0.750 CB 1.151 9 residues pruned to eliminate duplicates Z: 8 29.997 2.449 0.798 0.902 1.000 0.571 CA 1.836 8 residues pruned to eliminate duplicates Z: 20 26.508 2.167 0.599 0.491 1.000 0.526 CA 1.770 20 residues pruned to eliminate duplicates Z: 8 14.261 1.962 0.580 0.453 1.000 0.714 C 1.825 8 residues pruned to eliminate duplicates Z: 26 52.744 2.581 1.216 0.529 0.880 0.720 CB 2.036 26 residues pruned to eliminate duplicates Z: 17 29.568 2.333 1.000 0.489 0.875 0.688 CB 1.830 17 residues pruned to eliminate duplicates Z: 17 48.236 2.596 1.240 0.592 0.938 0.750 CB 2.026 17 residues pruned to eliminate duplicates Z: 6 2.011 1.425 0.114 0.332 0.800 0.400 N 0.851 Z: 6 5.627 1.871 0.419 0.750 1.000 0.400 CB 0.758 6 residues pruned to eliminate duplicates Z: 62 63.522 2.520 0.877 0.473 0.934 0.525 CB 1.890 62 residues pruned to eliminate duplicates Z: 19 16.428 1.892 0.437 0.519 0.944 0.722 CB 1.480 19 residues pruned to eliminate duplicates Z: 19 33.496 1.997 0.738 0.913 1.000 0.944 CB 1.611 19 residues pruned to eliminate duplicates Z: 18 32.805 2.011 0.705 0.941 1.000 0.941 CB 1.610 18 residues pruned to eliminate duplicates Z: 7 5.768 1.657 -0.060 0.899 1.000 0.833 CB 1.081 Z: 10 31.393 2.473 1.027 0.695 0.889 0.778 CA 1.966 10 residues pruned to eliminate duplicates Z: 12 7.179 1.659 0.182 0.572 0.909 0.727 CB 1.133 7 residues pruned to eliminate duplicates Z: 42 55.278 2.136 1.002 0.705 0.951 0.829 C 1.762 42 residues pruned to eliminate duplicates Z: 7 5.241 1.623 -0.100 0.894 1.000 1.000 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 5.686 1.766 0.231 0.760 0.800 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 61 62.621 2.491 0.992 0.433 0.933 0.533 CB 1.870 61 residues pruned to eliminate duplicates Z: 20 33.772 2.472 0.820 0.484 0.895 0.632 CB 1.956 20 residues pruned to eliminate duplicates Z: 7 4.387 1.438 -0.046 0.889 1.000 1.000 CB 0.941 6 residues pruned to eliminate duplicates Z: 19 27.591 1.953 0.534 0.901 1.000 0.833 CA 1.550 19 residues pruned to eliminate duplicates Z: 9 18.241 2.227 0.167 0.913 1.000 1.000 CA 1.756 9 residues pruned to eliminate duplicates Z: 11 7.209 1.599 0.852 0.559 0.800 0.800 CB 0.909 Z: 41 43.823 2.370 0.914 0.473 0.875 0.450 CB 1.793 41 residues pruned to eliminate duplicates Z: 22 41.360 2.403 1.001 0.584 0.952 0.667 CB 1.819 22 residues pruned to eliminate duplicates Z: 38 79.995 2.400 1.300 0.786 0.973 0.757 C 1.903 38 residues pruned to eliminate duplicates Z: 14 13.272 1.856 0.875 0.375 0.769 0.692 CB 1.572 14 residues pruned to eliminate duplicates Z: 7 5.607 1.487 0.166 0.900 1.000 1.000 CB 0.942 7 residues pruned to eliminate duplicates Z: 12 22.921 2.474 0.968 0.450 0.909 0.636 CB 1.644 12 residues pruned to eliminate duplicates Z: 19 30.880 2.019 0.628 0.909 1.000 1.000 CB 1.572 19 residues pruned to eliminate duplicates Z: 9 10.765 2.050 0.588 0.468 0.750 0.500 CB 1.610 9 residues pruned to eliminate duplicates Z: 7 9.432 1.968 0.258 0.537 1.000 0.833 CB 1.500 7 residues pruned to eliminate duplicates Z: 12 8.183 1.662 0.699 0.409 0.818 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 27 28.450 2.195 0.723 0.479 0.846 0.615 CB 1.781 27 residues pruned to eliminate duplicates Z: 25 77.707 2.437 1.393 0.919 1.000 0.750 C 1.916 25 residues pruned to eliminate duplicates Z: 18 17.352 2.048 0.493 0.492 0.941 0.529 CB 1.475 18 residues pruned to eliminate duplicates Z: 26 40.895 2.287 0.924 0.556 0.960 0.600 CB 1.834 26 residues pruned to eliminate duplicates Z: 13 16.068 2.092 0.517 0.554 0.917 0.583 CB 1.513 13 residues pruned to eliminate duplicates Z: 12 20.221 2.427 0.614 0.387 0.909 0.545 CA 1.932 12 residues pruned to eliminate duplicates Z: 10 16.808 2.224 0.230 0.878 0.889 0.889 CA 1.671 10 residues pruned to eliminate duplicates Z: 8 2.305 1.304 0.505 0.285 0.714 0.429 CB 0.792 Z: 13 19.415 1.823 0.512 0.925 1.000 1.000 CB 1.427 13 residues pruned to eliminate duplicates Z: 6 4.613 1.603 0.017 0.873 1.000 1.000 CB 0.922 6 residues pruned to eliminate duplicates Z: 11 25.570 2.100 0.788 0.849 1.000 0.600 CA 1.596 11 residues pruned to eliminate duplicates Z: 32 44.238 2.441 0.868 0.465 0.935 0.516 CB 1.930 32 residues pruned to eliminate duplicates Z: 8 7.132 1.698 0.524 0.417 0.857 0.714 C 1.326 8 residues pruned to eliminate duplicates Z: 12 8.017 1.747 0.293 0.520 0.727 0.364 CB 1.443 12 residues pruned to eliminate duplicates Z: 9 3.951 2.016 0.306 0.154 0.500 0.500 C 1.623 9 residues pruned to eliminate duplicates Z: 24 37.041 2.359 0.919 0.490 0.957 0.478 CB 1.801 24 residues pruned to eliminate duplicates Z: 12 16.420 1.816 0.660 0.728 1.000 0.909 CB 1.337 12 residues pruned to eliminate duplicates Z: 7 20.448 2.562 1.004 0.478 0.833 0.500 CA 1.995 7 residues pruned to eliminate duplicates Z: 7 3.364 1.557 -0.259 0.869 1.000 0.833 CB 0.870 7 residues pruned to eliminate duplicates Z: 18 72.980 2.578 1.447 0.873 1.000 0.941 CA 2.043 18 residues pruned to eliminate duplicates Z: 12 35.212 2.373 0.956 0.781 0.909 0.727 C 1.963 12 residues pruned to eliminate duplicates Z: 33 59.430 2.227 1.133 0.810 0.938 0.906 CA 1.801 87 residues pruned to eliminate duplicates Z: 24 46.720 2.344 0.929 0.726 0.957 0.783 CA 1.838 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 25.752 2.142 0.823 0.442 0.900 0.650 C 1.739 Z: 7 17.993 2.258 0.862 0.537 1.000 0.500 C 1.684 Z: 9 7.743 1.661 0.434 0.409 1.000 0.750 CA 1.265 9 residues pruned to eliminate duplicates Z: 19 20.243 2.026 0.568 0.541 0.944 0.444 CB 1.527 19 residues pruned to eliminate duplicates Z: 6 6.678 1.749 0.258 0.790 1.000 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 18 19.553 2.072 0.569 0.503 0.941 0.529 CB 1.545 18 residues pruned to eliminate duplicates Z: 18 20.558 2.049 0.585 0.512 1.000 0.588 CB 1.517 19 residues pruned to eliminate duplicates Z: 9 10.101 1.760 0.714 0.487 0.875 0.500 C 1.370 9 residues pruned to eliminate duplicates Z: 19 17.966 1.994 0.493 0.567 0.889 0.556 CB 1.500 19 residues pruned to eliminate duplicates Z: 19 16.132 2.004 0.437 0.536 0.833 0.500 CB 1.530 19 residues pruned to eliminate duplicates Z: 18 22.447 2.085 0.504 0.594 1.000 0.529 CB 1.588 19 residues pruned to eliminate duplicates Z: 9 11.315 2.074 0.271 0.570 0.875 0.250 CA 1.621 9 residues pruned to eliminate duplicates Z: 18 16.010 2.034 0.481 0.483 0.882 0.588 CB 1.486 18 residues pruned to eliminate duplicates Z: 20 15.585 1.933 0.447 0.473 0.947 0.526 CB 1.387 20 residues pruned to eliminate duplicates Z: 19 19.832 2.016 0.441 0.546 1.000 0.722 CB 1.538 19 residues pruned to eliminate duplicates Z: 6 7.793 1.740 0.212 0.751 1.000 0.600 CA 1.321 6 residues pruned to eliminate duplicates Z: 50 70.505 2.409 0.937 0.665 0.939 0.673 C 1.973 50 residues pruned to eliminate duplicates Z: 35 58.454 2.322 1.024 0.725 0.971 0.765 C 1.794 35 residues pruned to eliminate duplicates Z: 26 75.444 2.508 1.182 0.870 1.000 0.840 C 2.012 26 residues pruned to eliminate duplicates Z: 52 60.537 2.301 0.939 0.607 0.902 0.627 C 1.902 52 residues pruned to eliminate duplicates Z: 29 67.193 2.325 1.279 0.799 1.000 0.786 C 1.845 29 residues pruned to eliminate duplicates Z: 35 65.587 2.310 1.100 0.762 1.000 0.765 C 1.838 35 residues pruned to eliminate duplicates Z: 39 54.603 2.152 1.023 0.657 1.000 0.579 C 1.759 39 residues pruned to eliminate duplicates Z: 27 72.754 2.437 1.346 0.815 1.000 0.769 C 1.898 27 residues pruned to eliminate duplicates Z: 53 69.811 2.397 1.040 0.616 0.904 0.673 C 1.962 53 residues pruned to eliminate duplicates Z: 38 59.553 2.246 1.145 0.713 0.946 0.622 C 1.771 38 residues pruned to eliminate duplicates Z: 28 67.983 2.395 1.323 0.777 0.963 0.704 C 1.912 28 residues pruned to eliminate duplicates Z: 36 58.867 2.307 1.095 0.745 0.943 0.714 C 1.754 36 residues pruned to eliminate duplicates Z: 50 69.763 2.389 1.056 0.642 0.939 0.673 C 1.892 50 residues pruned to eliminate duplicates Z: 28 68.014 2.396 1.344 0.831 0.926 0.667 C 1.891 28 residues pruned to eliminate duplicates Z: 35 57.178 2.303 1.153 0.705 0.912 0.706 C 1.800 35 residues pruned to eliminate duplicates Z: 36 60.022 2.272 1.263 0.708 0.914 0.800 C 1.787 36 residues pruned to eliminate duplicates Z: 27 66.027 2.411 1.418 0.791 0.923 0.731 C 1.865 27 residues pruned to eliminate duplicates Z: 35 62.075 2.280 1.270 0.697 0.941 0.676 C 1.826 35 residues pruned to eliminate duplicates Z: 26 77.945 2.477 1.539 0.815 0.960 0.760 C 1.964 26 residues pruned to eliminate duplicates Z: 40 70.426 2.280 1.177 0.808 0.949 0.718 C 1.831 40 residues pruned to eliminate duplicates Z: 35 61.682 2.323 1.167 0.724 0.971 0.618 C 1.769 35 residues pruned to eliminate duplicates Z: 26 71.063 2.485 1.434 0.821 0.920 0.720 C 1.934 26 residues pruned to eliminate duplicates Z: 35 59.998 2.309 1.228 0.728 0.912 0.706 C 1.786 35 residues pruned to eliminate duplicates Z: 51 71.360 2.384 1.096 0.629 0.940 0.580 C 1.902 51 residues pruned to eliminate duplicates Z: 34 62.685 2.347 1.208 0.721 0.970 0.697 C 1.778 34 residues pruned to eliminate duplicates Z: 50 68.104 2.368 1.012 0.629 0.939 0.694 C 1.927 63 residues pruned to eliminate duplicates Z: 6 3.573 1.642 0.372 0.266 0.800 0.600 CA 1.157 6 residues pruned to eliminate duplicates Z: 25 22.868 2.159 0.450 0.387 0.958 0.500 CA 1.752 25 residues pruned to eliminate duplicates Z: 30 30.593 2.182 0.805 0.449 0.828 0.655 C 1.837 30 residues pruned to eliminate duplicates Z: 47 66.597 2.382 1.117 0.643 0.891 0.652 C 1.912 47 residues pruned to eliminate duplicates Z: 24 42.302 2.487 1.015 0.486 0.870 0.652 C 2.054 24 residues pruned to eliminate duplicates Z: 26 38.962 2.375 1.002 0.499 0.840 0.560 C 1.953 26 residues pruned to eliminate duplicates Z: 23 41.903 2.414 0.901 0.592 0.909 0.727 CB 1.961 23 residues pruned to eliminate duplicates Z: 17 18.989 2.383 0.426 0.470 0.875 0.562 CB 1.646 17 residues pruned to eliminate duplicates Z: 24 44.410 2.467 0.845 0.607 0.957 0.696 CB 1.921 24 residues pruned to eliminate duplicates Z: 53 91.888 2.412 1.269 0.735 0.962 0.712 CB 1.961 53 residues pruned to eliminate duplicates Z: 25 36.061 2.375 0.868 0.535 0.833 0.583 CB 1.924 25 residues pruned to eliminate duplicates Z: 24 43.158 2.362 0.771 0.611 1.000 0.565 CB 1.936 24 residues pruned to eliminate duplicates Z: 13 20.628 2.513 0.437 0.492 0.917 0.667 CB 1.813 13 residues pruned to eliminate duplicates Z: 18 27.078 2.415 0.613 0.532 0.824 0.588 CB 1.984 18 residues pruned to eliminate duplicates Z: 24 39.685 2.372 0.744 0.595 0.957 0.696 CB 1.910 24 residues pruned to eliminate duplicates Z: 23 32.861 2.284 0.902 0.502 0.909 0.636 CB 1.770 23 residues pruned to eliminate duplicates Z: 22 36.412 2.409 0.873 0.560 0.857 0.476 CB 1.939 22 residues pruned to eliminate duplicates Z: 10 12.735 2.206 1.024 0.485 0.778 0.556 CB 1.241 10 residues pruned to eliminate duplicates Z: 10 7.752 1.989 1.050 0.357 0.667 0.556 CB 1.110 Z: 6 11.209 2.284 1.241 0.280 0.800 0.800 CA 1.569 Z: 6 8.896 1.773 1.169 0.385 1.000 0.800 C 1.169 4 residues pruned to eliminate duplicates Z: 6 8.186 1.908 0.878 0.317 0.800 0.800 CB 1.563 6 residues pruned to eliminate duplicates Z: 26 52.117 2.504 1.199 0.526 0.920 0.720 CB 2.006 34 residues pruned to eliminate duplicates Z: 41 57.942 2.500 1.056 0.469 0.950 0.675 CB 1.935 41 residues pruned to eliminate duplicates Z: 24 37.304 2.477 0.974 0.465 0.870 0.652 CB 1.896 34 residues pruned to eliminate duplicates Z: 24 49.769 2.550 1.240 0.514 0.870 0.565 CB 2.060 24 residues pruned to eliminate duplicates Z: 26 47.493 2.472 1.219 0.469 0.920 0.640 CB 1.942 26 residues pruned to eliminate duplicates Z: 38 64.649 2.635 0.994 0.518 0.973 0.622 CB 2.042 38 residues pruned to eliminate duplicates Z: 19 26.841 2.345 1.020 0.391 0.889 0.667 CB 1.687 19 residues pruned to eliminate duplicates Z: 57 70.356 2.573 0.996 0.471 0.946 0.679 CB 1.992 57 residues pruned to eliminate duplicates Z: 55 72.278 2.590 0.983 0.476 0.963 0.611 CB 2.038 55 residues pruned to eliminate duplicates Z: 54 75.929 2.624 1.050 0.486 0.962 0.623 CB 2.043 54 residues pruned to eliminate duplicates Z: 27 46.303 2.513 1.173 0.533 0.885 0.654 CB 1.819 27 residues pruned to eliminate duplicates Z: 25 49.402 2.539 1.216 0.517 0.875 0.625 CB 2.015 25 residues pruned to eliminate duplicates Z: 42 52.179 2.480 0.877 0.455 0.976 0.610 CB 1.879 42 residues pruned to eliminate duplicates Z: 62 69.653 2.547 1.012 0.486 0.918 0.557 CB 1.923 62 residues pruned to eliminate duplicates Z: 16 29.181 2.492 1.039 0.440 0.800 0.667 CB 1.972 16 residues pruned to eliminate duplicates Z: 39 66.504 2.589 0.983 0.535 0.974 0.684 CA 2.085 39 residues pruned to eliminate duplicates Z: 62 67.711 2.526 0.991 0.480 0.934 0.557 CB 1.882 62 residues pruned to eliminate duplicates Z: 21 31.981 2.342 0.788 0.417 0.950 0.550 CA 1.961 21 residues pruned to eliminate duplicates Z: 64 62.417 2.500 0.913 0.459 0.905 0.556 CB 1.895 64 residues pruned to eliminate duplicates Z: 64 66.149 2.478 0.997 0.443 0.937 0.571 CB 1.907 64 residues pruned to eliminate duplicates Z: 57 60.332 2.527 0.966 0.452 0.875 0.536 CB 1.948 57 residues pruned to eliminate duplicates Z: 24 39.466 2.427 0.858 0.481 0.957 0.522 CB 1.946 24 residues pruned to eliminate duplicates Z: 64 65.615 2.496 0.921 0.468 0.921 0.556 CB 1.935 64 residues pruned to eliminate duplicates Z: 63 68.595 2.521 0.987 0.472 0.919 0.548 CB 1.946 63 residues pruned to eliminate duplicates Z: 39 69.985 2.615 1.202 0.508 0.947 0.684 CB 2.065 39 residues pruned to eliminate duplicates Z: 41 61.910 2.571 1.107 0.480 0.925 0.550 CB 1.993 41 residues pruned to eliminate duplicates Z: 46 47.949 2.425 0.886 0.426 0.911 0.467 CB 1.852 46 residues pruned to eliminate duplicates Z: 23 37.617 2.414 0.939 0.477 0.909 0.500 C 1.929 23 residues pruned to eliminate duplicates Z: 29 24.670 2.173 0.869 0.377 0.857 0.321 CB 1.528 29 residues pruned to eliminate duplicates Z: 64 68.105 2.502 1.046 0.474 0.905 0.540 CB 1.902 64 residues pruned to eliminate duplicates Z: 47 55.318 2.457 0.985 0.460 0.913 0.457 CB 1.908 47 residues pruned to eliminate duplicates Z: 62 72.786 2.546 1.006 0.493 0.951 0.525 CB 1.932 62 residues pruned to eliminate duplicates Z: 40 48.953 2.435 0.949 0.473 0.923 0.436 CB 1.840 40 residues pruned to eliminate duplicates Z: 24 36.621 2.431 0.980 0.489 0.870 0.522 CB 1.845 24 residues pruned to eliminate duplicates Z: 61 67.971 2.558 0.981 0.485 0.917 0.567 CB 1.918 61 residues pruned to eliminate duplicates Z: 25 29.870 2.368 0.760 0.473 0.875 0.458 CB 1.718 25 residues pruned to eliminate duplicates Z: 25 33.369 2.373 0.996 0.470 0.875 0.417 CB 1.694 25 residues pruned to eliminate duplicates Z: 61 77.630 2.588 1.154 0.500 0.917 0.617 CB 1.961 61 residues pruned to eliminate duplicates Z: 61 55.586 2.316 0.911 0.481 0.900 0.550 CB 1.836 61 residues pruned to eliminate duplicates Z: 63 72.300 2.547 1.062 0.479 0.919 0.581 CB 1.943 63 residues pruned to eliminate duplicates Z: 38 47.199 2.432 0.914 0.439 0.946 0.568 CB 1.877 38 residues pruned to eliminate duplicates Z: 15 28.518 2.294 1.058 0.512 1.000 0.571 CB 1.595 15 residues pruned to eliminate duplicates Z: 51 74.134 2.612 1.078 0.509 0.940 0.640 CB 2.037 51 residues pruned to eliminate duplicates Z: 71 77.325 2.544 1.084 0.474 0.929 0.629 CB 1.927 63 residues pruned to eliminate duplicates Z: 7 6.296 2.059 0.432 0.415 1.000 0.833 CB 0.953 7 residues pruned to eliminate duplicates Z: 14 15.547 2.206 0.527 0.320 0.846 0.538 CA 1.844 14 residues pruned to eliminate duplicates Z: 23 30.260 2.400 0.884 0.420 0.864 0.636 CB 1.796 23 residues pruned to eliminate duplicates Z: 24 48.318 2.521 1.020 0.567 0.957 0.739 CB 1.939 18 residues pruned to eliminate duplicates Z: 6 8.017 2.043 0.846 0.230 0.800 0.800 CA 1.628 6 residues pruned to eliminate duplicates Z: 39 43.051 2.312 0.941 0.417 0.974 0.553 CB 1.743 38 residues pruned to eliminate duplicates Z: 6 9.520 2.070 1.431 0.408 0.800 0.800 C 1.165 6 residues pruned to eliminate duplicates Z: 18 38.334 2.512 1.070 0.504 0.882 0.706 CB 2.019 18 residues pruned to eliminate duplicates Z: 17 38.379 2.570 1.051 0.464 0.938 0.812 CB 2.014 17 residues pruned to eliminate duplicates Z: 19 35.631 2.503 1.066 0.508 0.889 0.556 CB 1.813 19 residues pruned to eliminate duplicates Z: 17 26.422 2.287 1.223 0.461 0.812 0.625 CB 1.664 17 residues pruned to eliminate duplicates Z: 28 26.757 2.042 0.872 0.407 0.963 0.519 CB 1.543 29 residues pruned to eliminate duplicates Z: 7 6.087 1.554 0.447 0.437 1.000 0.667 N 1.179 7 residues pruned to eliminate duplicates Z: 26 34.500 2.409 0.903 0.472 0.880 0.680 CB 1.760 26 residues pruned to eliminate duplicates Z: 38 40.974 2.323 0.956 0.427 0.946 0.595 CB 1.691 38 residues pruned to eliminate duplicates Z: 39 39.056 2.280 0.911 0.433 0.947 0.579 CB 1.645 39 residues pruned to eliminate duplicates Z: 37 45.914 2.360 0.998 0.473 0.972 0.639 CB 1.715 37 residues pruned to eliminate duplicates Z: 20 25.871 2.181 0.839 0.426 1.000 0.526 CB 1.597 20 residues pruned to eliminate duplicates Z: 22 23.222 2.041 0.855 0.411 1.000 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 38 43.703 2.318 0.941 0.483 0.973 0.649 CB 1.669 37 residues pruned to eliminate duplicates Z: 7 8.440 1.695 0.508 0.535 1.000 0.667 C 1.302 7 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 21 B: 18 C: 146 CC for partial structure against native data = 33.49 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.412, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.466, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.819 for dens.mod. cycle 6 = 0.301, Contrast = 0.561, Connect. = 0.821 for dens.mod. cycle 7 = 0.301, Contrast = 0.565, Connect. = 0.824 for dens.mod. cycle 8 = 0.301, Contrast = 0.569, Connect. = 0.825 for dens.mod. cycle 9 = 0.301, Contrast = 0.572, Connect. = 0.827 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 2.84 - 2.25 - 1.96 - 1.78 - 1.65 - 1.55 - 1.47 - 1.41 - 1.35 - 1.30 0.645 0.712 0.731 0.702 0.724 0.748 0.737 0.706 0.688 0.646 0.836 0.886 0.912 0.877 0.894 0.910 0.896 0.867 0.846 0.808 N 5373 5316 5425 5353 5414 5457 5495 4963 5874 4494 Estimated mean FOM = 0.705 Pseudo-free CC = 72.39 % Best trace (cycle 1 with CC 38.46%) was saved as ./2nlv-1.3-parrot-hancs/2nlv-1.3-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 4.7 - FFTs and peak-searches 19.0 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1620.5 - Tripeptide search 3361.1 - Chain tracing 0.0 - NCS analysis 14.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:51:13 Total time: 5021.44 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 84.07 Used memory is bytes: 13319088