null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:38:33 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: ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.ins Phases from ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.phi Native data from ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.hkl Listing output to ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.lst Phases output to ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.phs Poly-Ala trace output to ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 19894 Reflections read from file ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.phi 19894 Reflections read from file ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.hkl 19894 Unique data, highest resolution = 2.403 Angstroms Anisotropic scaling: intensities multiplied by 0.001311h^2 +0.001311k^2 -0.000223l^2 +0.000000kl +0.000000hl +0.000000hk 19 Reflections with d > 2.603 and 0 in range 2.603 > d > 2.403 added Density sharpening factor set to 0.15 Fourier grid = 128 x 128 x 30 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.743 = 0.227, Contrast = 0.133, Connect. = 0.557 for dens.mod. cycle 1 = 0.245, Contrast = 0.259, Connect. = 0.595 for dens.mod. cycle 2 = 0.280, Contrast = 0.503, Connect. = 0.704 for dens.mod. cycle 3 = 0.299, Contrast = 0.585, Connect. = 0.722 for dens.mod. cycle 4 = 0.299, Contrast = 0.647, Connect. = 0.733 for dens.mod. cycle 5 = 0.299, Contrast = 0.709, Connect. = 0.747 for dens.mod. cycle 6 = 0.299, Contrast = 0.752, Connect. = 0.757 for dens.mod. cycle 7 = 0.299, Contrast = 0.776, Connect. = 0.763 for dens.mod. cycle 8 = 0.299, Contrast = 0.794, Connect. = 0.767 for dens.mod. cycle 9 = 0.299, Contrast = 0.804, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1437 peaks > 0.5 sigma used to seed fragment search Space for about 530 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 28.202 1.979 0.912 0.844 0.947 0.737 CB 1.343 B: 19 25.184 2.125 0.933 0.431 0.944 0.667 CB 1.643 C: 20 31.083 1.960 0.796 0.880 0.947 0.789 CB 1.549 20 residues pruned to eliminate duplicates D: 20 29.381 1.993 0.754 0.834 0.947 0.789 CB 1.525 19 residues pruned to eliminate duplicates E: 23 37.286 2.009 1.094 0.890 0.955 0.545 CB 1.424 F: 60 29.684 1.959 0.640 0.446 0.881 0.508 CB 1.443 G: 33 38.233 2.082 1.097 0.714 0.906 0.625 CB 1.407 21 residues pruned to eliminate duplicates H: 21 37.422 1.961 1.121 0.924 1.000 0.950 CB 1.413 19 residues pruned to eliminate duplicates I: 21 20.210 2.053 0.885 0.391 0.850 0.600 CB 1.542 21 residues pruned to eliminate duplicates J: 11 12.203 1.904 0.568 0.453 0.900 0.700 N 1.508 6 residues pruned to eliminate duplicates K: 22 36.576 1.926 1.117 0.857 0.952 0.714 CB 1.514 22 residues pruned to eliminate duplicates L: 24 18.858 1.979 0.850 0.488 0.826 0.391 CB 1.316 14 residues pruned to eliminate duplicates M: 21 35.556 2.024 1.497 0.938 1.000 0.750 CB 1.093 N: 38 18.340 1.807 0.827 0.470 0.811 0.595 CB 1.161 38 residues pruned to eliminate duplicates O: 26 36.055 1.949 0.937 0.901 0.960 0.760 CB 1.420 23 residues pruned to eliminate duplicates P: 11 16.582 1.975 0.448 0.814 1.000 0.700 CB 1.396 11 residues pruned to eliminate duplicates Q: 53 25.993 1.963 0.536 0.472 0.923 0.538 CB 1.332 47 residues pruned to eliminate duplicates R: 25 38.258 1.974 1.118 0.876 0.917 0.750 CB 1.481 23 residues pruned to eliminate duplicates S: 11 20.400 2.031 0.510 0.814 1.000 0.700 CB 1.600 11 residues pruned to eliminate duplicates T: 24 34.309 1.911 1.093 0.881 0.870 0.783 CB 1.489 24 residues pruned to eliminate duplicates U: 22 35.381 2.029 1.219 0.936 1.000 0.762 CB 1.194 23 residues pruned to eliminate duplicates V: 23 40.201 1.993 1.129 0.940 0.955 0.682 CB 1.469 20 residues pruned to eliminate duplicates W: 36 24.016 1.961 0.574 0.548 0.971 0.629 CB 1.292 36 residues pruned to eliminate duplicates X: 7 9.633 1.726 0.516 0.773 1.000 0.833 N 1.180 21 residues pruned to eliminate duplicates Y: 24 38.562 1.959 1.288 0.931 0.957 0.696 CB 1.311 24 residues pruned to eliminate duplicates Z: 26 38.628 1.924 1.079 0.930 0.960 0.800 CB 1.407 27 residues pruned to eliminate duplicates Z: 23 39.680 2.039 0.999 0.923 0.909 0.818 CB 1.605 24 residues pruned to eliminate duplicates Z: 19 37.175 2.050 1.140 0.876 1.000 0.889 CB 1.452 19 residues pruned to eliminate duplicates Z: 11 15.934 1.671 0.799 0.823 0.900 0.800 CB 1.407 11 residues pruned to eliminate duplicates Z: 24 32.865 1.951 0.872 0.908 1.000 0.870 CB 1.333 24 residues pruned to eliminate duplicates Z: 24 32.885 1.905 1.211 0.931 0.957 0.913 CB 1.189 24 residues pruned to eliminate duplicates Z: 16 20.160 2.111 0.979 0.476 0.867 0.533 CB 1.473 16 residues pruned to eliminate duplicates Z: 44 23.591 1.956 0.677 0.471 0.884 0.535 CB 1.279 44 residues pruned to eliminate duplicates Z: 7 4.556 1.728 0.177 0.299 0.833 0.333 CB 1.374 Z: 36 25.067 1.915 0.682 0.494 0.971 0.571 CB 1.362 41 residues pruned to eliminate duplicates Z: 21 19.030 2.011 0.634 0.538 0.900 0.600 CB 1.386 21 residues pruned to eliminate duplicates Z: 23 40.422 2.025 1.007 0.930 0.955 0.818 CB 1.553 23 residues pruned to eliminate duplicates Z: 7 11.996 2.032 1.109 0.526 0.833 0.500 CB 1.337 Z: 27 37.544 1.938 1.165 0.902 0.923 0.692 CB 1.356 27 residues pruned to eliminate duplicates Z: 7 16.942 1.886 1.203 0.700 1.000 0.667 O 1.387 Z: 6 4.602 1.810 0.183 0.612 0.800 0.400 N 1.081 6 residues pruned to eliminate duplicates Z: 21 31.446 1.920 0.971 0.874 1.000 0.700 CB 1.352 21 residues pruned to eliminate duplicates Z: 10 17.468 1.830 1.075 0.839 0.889 0.556 N 1.288 10 residues pruned to eliminate duplicates Z: 21 37.980 2.041 1.338 0.942 0.950 0.850 CB 1.299 21 residues pruned to eliminate duplicates Z: 11 13.318 1.802 0.654 0.510 1.000 0.500 N 1.399 5 residues pruned to eliminate duplicates Z: 7 7.810 1.651 0.493 0.795 1.000 0.667 CB 0.999 7 residues pruned to eliminate duplicates Z: 46 28.979 1.950 0.738 0.568 0.933 0.667 CB 1.279 36 residues pruned to eliminate duplicates Z: 11 15.071 1.838 1.064 0.558 0.900 0.600 CB 1.320 7 residues pruned to eliminate duplicates Z: 24 26.691 2.005 0.573 0.686 1.000 0.826 CB 1.487 16 residues pruned to eliminate duplicates Z: 7 9.609 1.790 0.777 0.567 1.000 0.500 CB 1.157 Z: 26 30.306 1.921 0.816 0.880 0.920 0.720 CB 1.368 26 residues pruned to eliminate duplicates Z: 19 44.405 2.045 1.293 0.900 1.000 0.889 CB 1.594 19 residues pruned to eliminate duplicates Z: 24 33.919 1.990 0.775 0.901 0.957 0.826 CB 1.494 24 residues pruned to eliminate duplicates Z: 59 37.597 2.008 0.725 0.552 0.948 0.569 CB 1.429 58 residues pruned to eliminate duplicates Z: 6 10.319 1.749 0.697 0.840 1.000 1.000 CA 1.160 6 residues pruned to eliminate duplicates Z: 8 5.433 1.391 0.998 0.354 0.857 0.571 O 1.010 Z: 19 37.765 2.017 1.035 0.926 1.000 0.944 CB 1.521 19 residues pruned to eliminate duplicates Z: 47 30.955 1.959 0.868 0.501 0.891 0.543 CB 1.398 47 residues pruned to eliminate duplicates Z: 24 37.626 2.021 0.908 0.889 0.957 0.826 CB 1.532 24 residues pruned to eliminate duplicates Z: 22 35.831 1.924 0.992 0.890 1.000 0.857 CB 1.468 22 residues pruned to eliminate duplicates Z: 23 32.475 2.026 1.241 0.874 0.909 0.682 CB 1.221 23 residues pruned to eliminate duplicates Z: 9 9.354 1.597 1.092 0.668 0.625 0.500 O 1.356 9 residues pruned to eliminate duplicates Z: 36 34.000 1.972 0.911 0.681 0.914 0.829 CB 1.412 32 residues pruned to eliminate duplicates Z: 7 9.257 1.484 0.718 0.782 1.000 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 18 11.579 1.649 0.688 0.420 0.765 0.353 CB 1.434 18 residues pruned to eliminate duplicates Z: 24 31.801 1.900 0.997 0.927 0.913 0.826 CB 1.341 24 residues pruned to eliminate duplicates Z: 21 16.927 1.958 0.797 0.365 0.900 0.600 CB 1.382 21 residues pruned to eliminate duplicates Z: 37 27.855 1.971 0.666 0.612 0.889 0.667 CB 1.430 37 residues pruned to eliminate duplicates Z: 7 9.226 1.785 0.581 0.674 0.833 0.667 N 1.365 Z: 14 20.847 2.088 0.772 0.537 0.923 0.846 N 1.632 14 residues pruned to eliminate duplicates Z: 39 17.482 1.925 0.644 0.362 0.789 0.474 CB 1.317 39 residues pruned to eliminate duplicates Z: 8 11.112 1.863 0.807 0.532 0.857 0.714 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 8.178 1.749 0.705 0.598 0.800 0.600 N 1.396 Z: 7 7.689 1.726 0.488 0.722 0.833 0.833 CB 1.200 4 residues pruned to eliminate duplicates Z: 49 26.103 1.951 0.698 0.492 0.854 0.562 CB 1.341 49 residues pruned to eliminate duplicates Z: 21 24.537 1.930 0.513 0.918 1.000 0.900 CB 1.325 21 residues pruned to eliminate duplicates Z: 22 36.014 2.012 1.389 0.944 1.000 0.857 CB 1.132 22 residues pruned to eliminate duplicates Z: 30 35.938 1.853 1.082 0.876 0.931 0.586 CB 1.350 30 residues pruned to eliminate duplicates Z: 46 30.634 2.028 0.710 0.540 0.911 0.578 CB 1.391 46 residues pruned to eliminate duplicates Z: 9 8.089 1.473 0.877 0.337 1.000 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 19 29.555 2.006 1.297 0.939 0.944 0.667 CB 1.113 19 residues pruned to eliminate duplicates Z: 28 31.413 1.854 0.665 0.901 1.000 0.926 CB 1.398 28 residues pruned to eliminate duplicates Z: 22 30.200 1.911 0.893 0.869 0.905 0.762 CB 1.470 22 residues pruned to eliminate duplicates Z: 23 34.330 1.930 1.154 0.936 1.000 0.818 CB 1.226 23 residues pruned to eliminate duplicates Z: 8 10.801 1.727 0.237 0.882 1.000 0.857 CA 1.383 Z: 10 5.587 1.667 0.941 0.236 0.556 0.222 O 1.408 Z: 27 17.452 1.874 0.603 0.448 0.923 0.500 CB 1.303 27 residues pruned to eliminate duplicates Z: 51 24.115 1.926 0.582 0.488 0.880 0.500 CB 1.288 51 residues pruned to eliminate duplicates Z: 10 5.760 1.626 0.485 0.221 0.889 0.333 O 1.242 Z: 58 35.302 1.999 0.691 0.536 0.947 0.632 CB 1.409 58 residues pruned to eliminate duplicates Z: 7 2.747 1.678 0.322 0.389 0.667 0.500 CB 0.854 7 1.457 1.894 0.334 0.790 0.833 0.833 CB 0.219 ? Z: 8 8.952 1.859 0.969 0.583 0.571 0.286 CB 1.494 8 residues pruned to eliminate duplicates Z: 10 7.263 1.852 0.342 0.522 0.889 0.778 CB 1.072 Z: 23 20.297 1.808 0.590 0.874 0.909 0.864 CB 1.206 23 residues pruned to eliminate duplicates Z: 13 9.900 1.837 0.516 0.490 0.833 0.500 CB 1.243 22 residues pruned to eliminate duplicates Z: 21 34.542 2.081 0.799 0.933 0.900 0.900 CB 1.599 21 residues pruned to eliminate duplicates Z: 20 26.544 2.114 1.109 0.421 0.947 0.632 CB 1.566 21 residues pruned to eliminate duplicates Z: 21 15.357 1.890 0.786 0.409 0.850 0.450 CB 1.317 10 residues pruned to eliminate duplicates Z: 7 10.312 1.553 0.862 0.849 1.000 0.833 CA 1.080 7 residues pruned to eliminate duplicates Z: 13 14.186 1.988 0.656 0.456 0.917 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 6 4.833 1.600 0.795 0.384 0.600 0.400 N 1.418 Z: 10 6.927 1.996 0.496 0.311 0.778 0.444 CB 1.226 10 residues pruned to eliminate duplicates Z: 23 36.527 2.016 0.910 0.928 1.000 0.818 CB 1.416 23 residues pruned to eliminate duplicates Z: 11 17.982 1.852 1.032 0.705 1.000 0.800 CB 1.254 Z: 9 10.746 1.949 0.526 0.759 0.875 0.875 CB 1.160 Z: 22 29.352 2.035 0.737 0.922 1.000 0.905 CB 1.274 22 residues pruned to eliminate duplicates Z: 19 33.378 2.005 0.965 0.942 1.000 0.833 CB 1.385 19 residues pruned to eliminate duplicates Z: 22 37.380 2.034 1.239 0.950 1.000 0.524 CB 1.235 22 residues pruned to eliminate duplicates Z: 8 5.319 1.469 0.863 0.695 0.571 0.429 N 1.076 8 residues pruned to eliminate duplicates Z: 48 30.263 1.993 0.585 0.565 0.957 0.681 CB 1.371 48 residues pruned to eliminate duplicates Z: 11 14.266 1.954 0.358 0.770 0.900 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 25 33.934 1.959 0.973 0.881 0.958 0.875 CB 1.354 25 residues pruned to eliminate duplicates Z: 24 26.587 1.914 0.687 0.925 1.000 0.913 CB 1.204 24 residues pruned to eliminate duplicates Z: 12 5.419 1.620 0.321 0.203 0.818 0.455 O 1.328 10 residues pruned to eliminate duplicates Z: 22 32.985 1.922 0.832 0.860 1.000 0.905 CB 1.503 22 residues pruned to eliminate duplicates Z: 38 26.502 1.976 0.678 0.536 0.919 0.703 CB 1.379 38 residues pruned to eliminate duplicates Z: 26 23.033 2.000 0.712 0.514 0.880 0.720 CB 1.508 26 residues pruned to eliminate duplicates Z: 11 11.499 1.618 0.224 0.902 1.000 1.000 CA 1.310 8 residues pruned to eliminate duplicates Z: 9 8.208 1.812 0.703 0.454 0.750 0.500 CB 1.315 9 residues pruned to eliminate duplicates Z: 8 20.684 1.994 1.020 0.866 1.000 0.857 CB 1.421 9 residues pruned to eliminate duplicates Z: 13 9.956 1.542 0.426 0.782 0.917 0.750 CB 1.113 13 residues pruned to eliminate duplicates Z: 24 35.567 1.937 1.316 0.910 1.000 0.652 CB 1.172 37 residues pruned to eliminate duplicates Z: 23 25.730 1.900 0.603 0.925 1.000 0.955 CB 1.265 23 residues pruned to eliminate duplicates Z: 14 12.237 1.899 0.387 0.483 0.923 0.615 CB 1.420 14 residues pruned to eliminate duplicates Z: 35 19.872 1.934 0.671 0.488 0.853 0.647 CB 1.251 35 residues pruned to eliminate duplicates Z: 11 12.869 1.730 1.164 0.577 0.800 0.700 CB 1.261 11 residues pruned to eliminate duplicates Z: 22 33.841 2.031 0.901 0.924 1.000 0.905 CB 1.343 22 residues pruned to eliminate duplicates Z: 19 41.356 1.981 1.536 0.912 1.000 0.500 CB 1.374 19 residues pruned to eliminate duplicates Z: 15 9.374 1.735 0.813 0.429 0.929 0.643 CB 0.923 12 residues pruned to eliminate duplicates Z: 7 14.271 1.725 0.976 0.759 1.000 0.667 N 1.357 7 residues pruned to eliminate duplicates Z: 12 13.689 1.744 0.810 0.584 0.818 0.455 CB 1.474 12 residues pruned to eliminate duplicates Z: 49 30.627 2.008 0.586 0.600 0.917 0.729 CB 1.377 49 residues pruned to eliminate duplicates Z: 7 3.181 1.762 0.320 0.704 0.667 0.667 CB 0.695 Z: 21 31.077 1.919 0.886 0.823 1.000 0.750 CB 1.452 21 residues pruned to eliminate duplicates Z: 11 17.064 2.096 0.838 0.473 0.900 0.800 CB 1.599 10 residues pruned to eliminate duplicates Z: 28 22.538 1.944 0.666 0.539 0.889 0.593 CB 1.451 30 residues pruned to eliminate duplicates Z: 15 14.703 1.925 0.664 0.544 0.929 0.714 CB 1.266 15 residues pruned to eliminate duplicates Z: 22 38.621 1.896 1.309 0.864 0.952 0.714 CB 1.482 24 residues pruned to eliminate duplicates Z: 17 17.959 1.666 1.045 0.750 0.875 0.688 N 1.205 17 residues pruned to eliminate duplicates Z: 46 31.493 1.937 0.695 0.571 0.978 0.644 CB 1.365 46 residues pruned to eliminate duplicates Z: 12 10.275 1.589 0.640 0.521 1.000 0.636 CB 1.165 Z: 10 13.099 1.887 0.557 0.734 0.778 0.556 CB 1.548 17 residues pruned to eliminate duplicates Z: 25 28.123 1.847 0.979 0.777 0.917 0.708 CB 1.341 25 residues pruned to eliminate duplicates Z: 12 9.187 1.798 1.041 0.383 0.818 0.636 CB 1.044 12 residues pruned to eliminate duplicates Z: 10 9.337 1.860 0.524 0.448 0.889 0.556 CB 1.302 Z: 9 10.818 1.949 0.231 0.661 1.000 0.625 CA 1.373 9 residues pruned to eliminate duplicates Z: 19 13.134 1.613 0.777 0.448 0.889 0.500 N 1.282 10 residues pruned to eliminate duplicates Z: 57 26.759 1.964 0.532 0.506 0.839 0.607 CB 1.407 57 residues pruned to eliminate duplicates Z: 60 32.165 1.975 0.637 0.573 0.898 0.644 CB 1.344 61 residues pruned to eliminate duplicates Z: 8 4.506 1.297 0.325 0.575 0.857 0.571 O 1.076 Z: 10 12.496 1.720 0.494 0.828 0.889 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 6 2.710 1.642 0.588 0.278 0.600 0.600 CB 0.997 Z: 21 30.835 1.899 1.021 0.861 0.950 0.850 CB 1.389 21 residues pruned to eliminate duplicates Z: 12 11.070 1.634 0.776 0.855 0.909 0.364 CB 0.934 11 residues pruned to eliminate duplicates Z: 9 9.829 1.824 0.626 0.582 0.875 0.625 CB 1.237 12 residues pruned to eliminate duplicates Z: 7 8.738 1.482 0.715 0.828 0.833 0.667 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 4.807 1.300 0.674 0.681 0.833 0.667 CB 0.916 3 residues pruned to eliminate duplicates Z: 7 14.330 1.999 1.217 0.689 0.833 0.833 CB 1.332 Z: 8 5.022 1.570 0.441 0.638 0.714 0.429 CB 1.033 8 residues pruned to eliminate duplicates Z: 32 27.149 1.857 0.875 0.554 0.935 0.581 CB 1.419 32 residues pruned to eliminate duplicates Z: 17 14.652 1.983 0.656 0.480 1.000 0.500 CB 1.139 17 residues pruned to eliminate duplicates 6 1.696 1.715 0.319 0.471 0.800 0.600 CB 0.432 ? Z: 23 19.553 1.965 0.394 0.611 0.955 0.727 CB 1.436 23 residues pruned to eliminate duplicates Z: 27 43.441 1.925 1.301 0.907 0.962 0.654 CB 1.422 25 residues pruned to eliminate duplicates Z: 29 31.740 1.848 1.136 0.873 0.929 0.464 CB 1.191 29 residues pruned to eliminate duplicates Z: 11 9.082 1.785 0.594 0.439 1.000 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 25 34.068 1.973 1.351 0.792 0.958 0.458 CB 1.211 25 residues pruned to eliminate duplicates Z: 6 2.458 1.598 0.315 0.299 0.800 0.400 CB 0.818 Z: 10 14.276 1.692 0.896 0.798 0.889 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 6 4.356 1.652 0.178 0.456 1.000 0.600 CB 1.047 Z: 13 9.722 1.739 0.500 0.463 0.833 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 7 3.131 1.401 0.499 0.269 0.667 0.333 CB 1.187 Z: 65 34.593 1.958 0.800 0.481 0.906 0.578 CB 1.380 62 residues pruned to eliminate duplicates Z: 11 10.877 1.631 0.269 0.688 1.000 0.600 CB 1.399 8 residues pruned to eliminate duplicates Z: 31 28.564 2.001 1.033 0.808 0.967 0.667 CB 1.014 36 residues pruned to eliminate duplicates Z: 12 8.200 1.750 0.274 0.442 0.818 0.455 CB 1.438 13 residues pruned to eliminate duplicates Z: 16 11.516 1.681 0.646 0.502 0.867 0.600 CB 1.237 16 residues pruned to eliminate duplicates Z: 6 6.043 1.487 0.704 0.538 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 8 2.081 1.340 0.379 0.281 0.714 0.571 CB 0.763 Z: 22 12.765 1.755 0.854 0.461 0.857 0.429 CB 1.040 22 residues pruned to eliminate duplicates Z: 8 4.199 1.413 0.261 0.819 1.000 0.571 CB 0.675 Z: 6 3.084 1.489 0.251 0.566 0.800 0.600 CB 0.868 Z: 42 20.521 1.930 0.517 0.516 0.902 0.683 CB 1.194 42 residues pruned to eliminate duplicates Z: 19 25.410 1.999 1.162 0.872 0.944 0.667 CB 1.069 19 residues pruned to eliminate duplicates Z: 12 18.860 1.978 1.102 0.500 0.909 0.727 CB 1.504 12 residues pruned to eliminate duplicates Z: 15 6.324 1.300 0.191 0.816 1.000 0.714 CB 0.830 Z: 16 10.848 1.782 0.553 0.517 0.800 0.533 CB 1.244 Z: 12 8.336 1.917 0.312 0.287 0.818 0.364 CB 1.554 12 residues pruned to eliminate duplicates Z: 49 31.054 1.911 0.641 0.583 0.938 0.625 CB 1.407 56 residues pruned to eliminate duplicates Z: 20 18.069 1.947 0.875 0.430 1.000 0.684 CB 1.221 20 residues pruned to eliminate duplicates Z: 14 9.316 1.504 0.421 0.740 0.923 0.615 CB 1.056 14 residues pruned to eliminate duplicates Z: 9 2.797 1.462 0.071 0.259 1.000 0.375 CB 0.832 9 residues pruned to eliminate duplicates Z: 7 3.266 1.326 0.855 0.267 0.667 0.167 N 1.061 Z: 6 2.915 1.424 0.961 0.379 0.600 0.600 CB 0.885 Z: 10 7.730 1.551 0.915 0.697 0.667 0.444 CB 1.087 10 residues pruned to eliminate duplicates Z: 17 8.161 1.644 0.184 0.432 1.000 0.250 CB 1.125 32 residues pruned to eliminate duplicates Z: 10 12.398 1.822 0.517 0.668 0.889 0.889 CB 1.440 10 residues pruned to eliminate duplicates Z: 31 26.142 2.024 0.703 0.548 0.933 0.600 CB 1.416 31 residues pruned to eliminate duplicates Z: 13 7.050 1.323 0.309 0.844 1.000 0.750 CB 0.874 8 residues pruned to eliminate duplicates Z: 15 21.903 1.882 0.970 0.649 0.929 0.571 CB 1.480 15 residues pruned to eliminate duplicates Z: 7 3.575 1.577 0.315 0.533 0.833 0.500 CB 0.818 Z: 12 9.431 1.600 0.268 0.620 0.909 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 51 28.621 1.941 0.715 0.515 0.880 0.620 CB 1.361 51 residues pruned to eliminate duplicates Z: 9 4.357 1.821 0.278 0.394 0.875 0.750 CB 0.847 7 residues pruned to eliminate duplicates Z: 9 4.861 1.445 0.412 0.559 0.875 0.375 CB 0.908 7 residues pruned to eliminate duplicates Z: 23 31.565 1.963 0.856 0.940 1.000 0.909 CB 1.283 23 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 9 B: 15 C: 35 D: 71 E: 50 F: 13 G: 55 CC for partial structure against native data = 43.14 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.650, Connect. = 0.726 for dens.mod. cycle 1 = 0.299, Contrast = 0.755, Connect. = 0.754 for dens.mod. cycle 2 = 0.299, Contrast = 0.885, Connect. = 0.777 for dens.mod. cycle 3 = 0.299, Contrast = 0.902, Connect. = 0.779 for dens.mod. cycle 4 = 0.299, Contrast = 0.911, Connect. = 0.781 for dens.mod. cycle 5 = 0.298, Contrast = 0.911, Connect. = 0.782 for dens.mod. cycle 6 = 0.298, Contrast = 0.911, Connect. = 0.782 for dens.mod. cycle 7 = 0.298, Contrast = 0.908, Connect. = 0.784 for dens.mod. cycle 8 = 0.299, Contrast = 0.905, Connect. = 0.783 for dens.mod. cycle 9 = 0.298, Contrast = 0.902, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1335 peaks > 0.5 sigma used to seed fragment search Space for about 530 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 39.811 2.129 0.736 0.907 1.000 0.895 CB 1.757 B: 18 37.766 2.217 0.602 0.909 1.000 0.941 CB 1.830 18 residues pruned to eliminate duplicates C: 11 19.771 2.137 0.362 0.843 1.000 0.800 N 1.600 D: 23 43.100 2.050 1.152 0.866 0.909 0.818 CB 1.677 20 residues pruned to eliminate duplicates E: 18 46.212 2.251 1.084 0.931 1.000 0.941 CB 1.669 19 residues pruned to eliminate duplicates F: 13 16.467 1.950 0.839 0.452 0.917 0.583 CB 1.519 G: 19 41.559 2.183 0.833 0.897 1.000 0.944 CB 1.752 19 residues pruned to eliminate duplicates H: 24 44.369 2.063 1.381 0.952 1.000 0.609 CB 1.297 I: 15 8.658 1.940 0.499 0.270 0.714 0.214 CB 1.447 J: 21 41.242 2.131 0.862 0.898 1.000 0.850 CB 1.662 20 residues pruned to eliminate duplicates K: 23 32.986 2.043 0.838 0.800 0.955 0.727 CB 1.510 23 residues pruned to eliminate duplicates L: 41 40.503 2.160 0.795 0.599 0.925 0.725 CB 1.624 37 residues pruned to eliminate duplicates M: 22 47.831 2.208 1.349 0.943 1.000 0.857 CB 1.394 24 residues pruned to eliminate duplicates N: 56 36.319 2.072 0.717 0.491 0.891 0.582 CB 1.558 8 residues pruned to eliminate duplicates O: 19 36.714 2.225 0.701 0.873 1.000 0.889 CB 1.666 19 residues pruned to eliminate duplicates P: 32 45.094 1.899 0.991 0.834 1.000 0.806 CA 1.606 Q: 70 36.403 2.065 0.572 0.479 0.899 0.594 CB 1.533 60 residues pruned to eliminate duplicates R: 38 40.630 2.202 0.912 0.665 0.892 0.649 CB 1.527 38 residues pruned to eliminate duplicates S: 23 42.947 2.152 0.982 0.941 1.000 0.818 CB 1.490 23 residues pruned to eliminate duplicates T: 33 38.367 2.078 0.944 0.703 0.875 0.625 CB 1.594 33 residues pruned to eliminate duplicates U: 19 28.683 1.787 0.892 0.845 1.000 0.944 CA 1.487 19 residues pruned to eliminate duplicates V: 28 45.392 1.950 1.110 0.892 0.963 0.593 CA 1.584 28 residues pruned to eliminate duplicates W: 19 41.719 2.232 0.912 0.867 0.944 0.889 CB 1.784 19 residues pruned to eliminate duplicates X: 21 35.612 2.169 0.983 0.921 0.900 0.500 CB 1.447 21 residues pruned to eliminate duplicates Y: 38 42.880 2.083 0.993 0.675 0.919 0.703 CB 1.573 28 residues pruned to eliminate duplicates Z: 22 46.256 2.251 1.119 0.954 1.000 0.810 CB 1.455 22 residues pruned to eliminate duplicates Z: 30 45.776 1.944 1.021 0.878 1.000 0.862 CA 1.570 30 residues pruned to eliminate duplicates Z: 23 43.893 2.067 1.401 0.947 0.955 0.727 CB 1.366 23 residues pruned to eliminate duplicates Z: 71 38.519 2.089 0.653 0.497 0.929 0.629 CB 1.440 68 residues pruned to eliminate duplicates Z: 21 41.370 2.068 1.003 0.884 1.000 0.700 CB 1.614 21 residues pruned to eliminate duplicates Z: 19 33.059 2.123 0.563 0.904 1.000 0.889 CB 1.673 19 residues pruned to eliminate duplicates Z: 14 21.314 1.930 0.809 0.828 1.000 0.846 N 1.275 14 residues pruned to eliminate duplicates Z: 14 19.892 1.996 0.657 0.659 0.923 0.462 N 1.559 14 residues pruned to eliminate duplicates Z: 9 12.503 1.802 0.822 0.783 0.875 0.750 N 1.199 9 residues pruned to eliminate duplicates Z: 49 38.887 2.035 0.775 0.573 0.979 0.688 CB 1.480 38 residues pruned to eliminate duplicates Z: 39 15.260 1.822 0.529 0.337 0.816 0.421 CB 1.302 39 residues pruned to eliminate duplicates Z: 25 46.089 1.985 1.238 0.897 0.917 0.792 CA 1.654 25 residues pruned to eliminate duplicates Z: 19 24.755 2.254 0.768 0.431 0.944 0.556 CB 1.666 13 residues pruned to eliminate duplicates Z: 8 6.669 1.973 0.278 0.458 1.000 0.714 CB 1.044 Z: 72 40.276 2.041 0.680 0.538 0.958 0.620 CB 1.403 74 residues pruned to eliminate duplicates Z: 29 45.701 1.987 1.034 0.869 0.964 0.786 CA 1.619 29 residues pruned to eliminate duplicates Z: 24 41.455 2.080 1.161 0.933 1.000 0.870 CB 1.342 24 residues pruned to eliminate duplicates Z: 21 43.902 2.083 1.026 0.887 1.000 0.900 CB 1.677 21 residues pruned to eliminate duplicates Z: 29 39.729 1.961 0.915 0.875 0.893 0.750 CA 1.629 29 residues pruned to eliminate duplicates Z: 28 49.539 1.947 1.109 0.925 1.000 0.852 CA 1.629 29 residues pruned to eliminate duplicates Z: 7 6.870 1.689 0.713 0.666 0.667 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 13 19.538 2.017 0.354 0.832 1.000 0.833 CA 1.551 13 residues pruned to eliminate duplicates Z: 11 20.861 2.191 0.381 0.865 1.000 0.900 N 1.597 11 residues pruned to eliminate duplicates Z: 25 46.885 2.057 1.168 0.900 0.958 0.833 CA 1.599 25 residues pruned to eliminate duplicates Z: 14 14.540 1.784 0.897 0.719 0.769 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 8 16.017 1.951 0.783 0.720 1.000 0.571 CB 1.427 Z: 12 10.942 1.750 0.906 0.590 0.727 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 21 41.674 1.972 1.143 0.935 1.000 0.800 CA 1.536 21 residues pruned to eliminate duplicates Z: 28 48.767 1.964 1.111 0.939 0.963 0.889 CB 1.634 28 residues pruned to eliminate duplicates Z: 23 42.113 2.128 0.976 0.953 1.000 0.864 CB 1.470 23 residues pruned to eliminate duplicates Z: 23 36.823 2.103 0.777 0.951 1.000 0.955 CB 1.448 23 residues pruned to eliminate duplicates Z: 28 41.863 1.958 0.994 0.915 0.926 0.889 CA 1.575 27 residues pruned to eliminate duplicates Z: 28 48.557 1.976 1.058 0.906 1.000 0.815 CB 1.634 28 residues pruned to eliminate duplicates Z: 13 12.927 1.846 0.741 0.478 0.833 0.583 CB 1.424 Z: 27 41.480 1.949 1.058 0.927 0.962 0.808 CB 1.478 27 residues pruned to eliminate duplicates Z: 56 38.643 2.020 0.788 0.555 0.909 0.655 CB 1.504 48 residues pruned to eliminate duplicates Z: 6 11.592 1.908 0.608 0.823 1.000 1.000 CA 1.277 6 residues pruned to eliminate duplicates Z: 24 41.051 2.066 1.217 0.934 0.957 0.696 CB 1.362 24 residues pruned to eliminate duplicates Z: 16 6.867 1.695 0.404 0.417 0.733 0.400 CB 1.108 Z: 16 14.399 1.955 0.774 0.425 0.800 0.467 CB 1.448 16 residues pruned to eliminate duplicates Z: 9 12.199 1.799 0.700 0.836 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 26 43.064 2.021 0.976 0.887 0.960 0.840 CA 1.620 26 residues pruned to eliminate duplicates Z: 19 48.688 2.182 1.124 0.918 1.000 0.722 CB 1.747 19 residues pruned to eliminate duplicates Z: 11 16.815 1.989 0.667 0.512 1.000 0.800 CB 1.585 11 residues pruned to eliminate duplicates Z: 8 9.581 1.677 0.747 0.829 0.857 0.714 N 1.085 Z: 27 54.054 1.997 1.326 0.910 0.962 0.846 CA 1.683 28 residues pruned to eliminate duplicates Z: 27 45.855 1.972 1.270 0.897 0.885 0.654 CB 1.625 27 residues pruned to eliminate duplicates Z: 19 44.926 2.187 1.116 0.899 0.944 0.833 CB 1.732 19 residues pruned to eliminate duplicates Z: 9 9.677 1.644 0.794 0.859 0.875 0.750 CA 0.976 7 residues pruned to eliminate duplicates Z: 9 8.124 1.742 0.614 0.737 0.750 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 9.632 1.722 0.957 0.444 0.750 0.750 N 1.427 Z: 12 9.757 1.718 0.310 0.836 0.818 0.818 CB 1.195 Z: 29 49.811 1.932 1.138 0.938 0.964 0.857 CA 1.644 29 residues pruned to eliminate duplicates Z: 41 27.620 2.047 0.744 0.466 0.925 0.575 CB 1.369 41 residues pruned to eliminate duplicates Z: 19 24.870 1.769 0.691 0.869 1.000 0.944 CB 1.431 19 residues pruned to eliminate duplicates Z: 21 41.095 2.041 0.920 0.899 1.000 0.800 CB 1.676 28 residues pruned to eliminate duplicates Z: 73 40.342 2.045 0.690 0.522 0.931 0.639 CB 1.447 72 residues pruned to eliminate duplicates Z: 22 45.392 2.183 1.182 0.958 1.000 0.762 CB 1.426 22 residues pruned to eliminate duplicates Z: 12 13.393 2.068 0.589 0.464 0.818 0.636 CB 1.559 12 residues pruned to eliminate duplicates Z: 8 9.684 1.716 1.037 0.672 0.857 0.714 CB 1.042 Z: 23 43.460 2.123 1.234 0.938 0.955 0.636 CB 1.424 23 residues pruned to eliminate duplicates Z: 58 39.305 2.096 0.697 0.557 0.912 0.649 CB 1.517 58 residues pruned to eliminate duplicates Z: 45 29.625 2.060 0.685 0.482 0.909 0.568 CB 1.442 45 residues pruned to eliminate duplicates Z: 21 24.705 2.147 1.037 0.470 0.900 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 90 54.745 2.076 0.724 0.602 0.955 0.719 CB 1.542 121 residues pruned to eliminate duplicates Z: 8 6.869 1.662 0.749 0.660 0.857 0.571 CB 0.898 Z: 7 8.114 1.836 0.494 0.659 0.833 0.667 CB 1.251 9 residues pruned to eliminate duplicates Z: 37 24.303 2.067 0.764 0.477 0.833 0.611 CB 1.365 35 residues pruned to eliminate duplicates Z: 26 50.745 2.042 1.168 0.925 0.960 0.800 CA 1.676 27 residues pruned to eliminate duplicates Z: 52 34.577 2.108 0.691 0.559 0.902 0.647 CB 1.422 52 residues pruned to eliminate duplicates Z: 34 36.781 2.030 1.143 0.733 0.939 0.606 CB 1.271 34 residues pruned to eliminate duplicates Z: 11 8.352 1.914 0.566 0.521 0.700 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 71 39.786 2.086 0.708 0.513 0.929 0.629 CB 1.418 71 residues pruned to eliminate duplicates Z: 20 17.786 1.930 0.507 0.554 1.000 0.737 CB 1.331 18 residues pruned to eliminate duplicates Z: 12 25.546 2.081 0.771 0.840 1.000 0.818 N 1.560 12 residues pruned to eliminate duplicates Z: 10 14.673 1.867 0.904 0.590 1.000 0.889 CB 1.263 19 residues pruned to eliminate duplicates Z: 19 38.254 2.179 0.890 0.834 1.000 0.778 CB 1.641 20 residues pruned to eliminate duplicates Z: 28 17.658 2.026 0.393 0.436 0.889 0.630 CB 1.446 28 residues pruned to eliminate duplicates Z: 24 38.323 2.004 1.218 0.948 1.000 0.739 CB 1.242 24 residues pruned to eliminate duplicates Z: 6 2.570 1.678 0.012 0.410 0.800 0.600 CB 0.930 Z: 27 46.655 1.971 1.244 0.920 0.962 0.769 CB 1.515 27 residues pruned to eliminate duplicates Z: 44 35.422 2.054 0.829 0.565 0.907 0.674 CB 1.489 44 residues pruned to eliminate duplicates Z: 9 6.926 1.434 0.592 0.716 0.875 0.750 CB 1.008 9 residues pruned to eliminate duplicates Z: 21 39.610 2.050 1.090 0.874 0.950 0.750 CB 1.583 21 residues pruned to eliminate duplicates Z: 22 36.422 1.935 1.294 0.882 0.857 0.571 CA 1.511 22 residues pruned to eliminate duplicates Z: 9 13.137 1.803 0.649 0.845 0.875 0.750 CB 1.327 12 residues pruned to eliminate duplicates Z: 50 40.976 2.179 0.844 0.532 0.939 0.653 CB 1.503 50 residues pruned to eliminate duplicates Z: 7 3.655 1.630 0.147 0.547 0.833 0.500 CB 0.915 Z: 25 36.667 2.022 1.041 0.938 0.958 0.875 CB 1.316 23 residues pruned to eliminate duplicates Z: 39 47.534 2.105 0.825 0.735 0.974 0.868 CB 1.669 39 residues pruned to eliminate duplicates Z: 21 32.058 2.178 0.742 0.911 1.000 0.950 CB 1.339 21 residues pruned to eliminate duplicates Z: 19 23.346 1.796 1.166 0.712 0.833 0.444 CB 1.401 19 residues pruned to eliminate duplicates Z: 63 43.480 2.118 0.991 0.588 0.903 0.629 CB 1.333 61 residues pruned to eliminate duplicates Z: 21 38.632 2.032 1.079 0.878 0.950 0.600 CB 1.563 20 residues pruned to eliminate duplicates Z: 11 13.380 1.694 0.196 0.915 1.000 0.900 CB 1.476 10 residues pruned to eliminate duplicates Z: 30 38.782 1.894 0.781 0.890 1.000 0.862 CA 1.537 30 residues pruned to eliminate duplicates Z: 23 37.702 2.129 0.750 0.939 1.000 0.909 CB 1.499 23 residues pruned to eliminate duplicates Z: 8 8.071 1.834 0.981 0.393 0.714 0.571 CB 1.316 Z: 42 38.519 2.034 0.785 0.605 0.902 0.780 CB 1.661 42 residues pruned to eliminate duplicates Z: 23 33.932 2.125 0.589 0.918 1.000 0.909 CB 1.511 23 residues pruned to eliminate duplicates Z: 22 19.271 2.108 0.730 0.422 0.857 0.667 CB 1.460 22 residues pruned to eliminate duplicates Z: 7 7.303 1.568 0.726 0.521 0.833 0.500 O 1.295 7 residues pruned to eliminate duplicates Z: 15 15.478 1.867 1.070 0.485 0.786 0.571 N 1.383 15 residues pruned to eliminate duplicates Z: 20 22.618 2.153 0.700 0.566 0.842 0.684 CB 1.579 20 residues pruned to eliminate duplicates Z: 7 3.602 1.600 0.702 0.505 0.667 0.333 CB 0.807 Z: 6 11.782 1.805 0.755 0.853 1.000 1.000 CA 1.229 Z: 7 6.931 1.662 0.978 0.737 0.667 0.500 CA 1.043 7 residues pruned to eliminate duplicates Z: 36 33.893 2.038 1.054 0.710 0.886 0.657 CB 1.277 36 residues pruned to eliminate duplicates Z: 50 40.664 2.053 0.685 0.637 0.939 0.735 CB 1.573 50 residues pruned to eliminate duplicates Z: 69 41.001 2.058 0.784 0.490 0.941 0.618 CB 1.453 75 residues pruned to eliminate duplicates Z: 37 36.363 2.082 1.091 0.687 0.917 0.639 CB 1.279 37 residues pruned to eliminate duplicates Z: 6 4.741 2.020 -0.359 0.707 1.000 0.600 CB 1.357 Z: 35 36.221 2.088 1.165 0.729 0.941 0.618 CB 1.188 35 residues pruned to eliminate duplicates Z: 19 33.931 2.132 0.828 0.922 1.000 0.778 CB 1.443 19 residues pruned to eliminate duplicates Z: 7 16.361 1.837 1.074 0.722 1.000 0.667 CA 1.434 8 residues pruned to eliminate duplicates Z: 30 29.621 2.138 0.677 0.555 0.966 0.621 CB 1.507 30 residues pruned to eliminate duplicates Z: 32 35.674 2.073 1.119 0.679 0.903 0.516 CB 1.369 32 residues pruned to eliminate duplicates Z: 13 11.451 1.686 0.407 0.786 0.917 0.667 CB 1.182 12 residues pruned to eliminate duplicates Z: 9 5.771 1.762 0.474 0.443 0.750 0.375 N 1.111 9 residues pruned to eliminate duplicates Z: 70 39.189 2.081 0.633 0.531 0.899 0.638 CB 1.499 70 residues pruned to eliminate duplicates Z: 60 34.456 2.049 0.637 0.528 0.932 0.593 CB 1.396 60 residues pruned to eliminate duplicates Z: 12 22.853 1.998 0.882 0.817 0.909 0.545 CB 1.531 12 residues pruned to eliminate duplicates Z: 11 14.461 1.781 0.268 0.900 1.000 0.900 CB 1.446 10 residues pruned to eliminate duplicates Z: 9 14.540 1.945 0.830 0.577 1.000 0.875 CB 1.341 8 residues pruned to eliminate duplicates Z: 8 3.814 1.532 0.273 0.348 0.714 0.571 CB 1.220 Z: 12 5.411 1.872 0.699 0.341 0.636 0.455 CB 0.959 12 residues pruned to eliminate duplicates Z: 10 7.634 1.661 0.644 0.337 0.778 0.444 CB 1.431 10 residues pruned to eliminate duplicates Z: 29 39.250 1.903 0.789 0.914 1.000 0.929 CA 1.542 29 residues pruned to eliminate duplicates Z: 63 38.924 2.101 0.661 0.511 0.952 0.645 CB 1.473 63 residues pruned to eliminate duplicates Z: 14 13.743 1.715 0.871 0.600 1.000 0.769 CB 1.080 10 residues pruned to eliminate duplicates Z: 17 16.850 2.105 0.813 0.378 0.875 0.562 CB 1.437 17 residues pruned to eliminate duplicates Z: 11 12.298 1.907 0.822 0.525 0.900 0.600 CB 1.213 11 residues pruned to eliminate duplicates 6 0.324 1.693 0.238 0.105 0.400 0.400 CB 0.286 ? Z: 22 41.576 2.040 1.120 0.893 1.000 0.524 CB 1.506 22 residues pruned to eliminate duplicates Z: 34 21.501 2.064 0.653 0.453 0.818 0.576 CB 1.408 34 residues pruned to eliminate duplicates Z: 49 33.396 2.048 0.771 0.469 0.896 0.604 CB 1.531 49 residues pruned to eliminate duplicates Z: 28 52.596 1.967 1.221 0.947 0.963 0.815 CA 1.663 26 residues pruned to eliminate duplicates Z: 17 10.401 1.992 0.426 0.367 0.812 0.438 CB 1.298 17 residues pruned to eliminate duplicates Z: 22 35.144 2.186 0.749 0.938 0.952 0.857 CB 1.465 22 residues pruned to eliminate duplicates Z: 28 47.869 1.963 1.232 0.911 0.926 0.556 CB 1.609 28 residues pruned to eliminate duplicates Z: 10 17.290 1.808 0.519 0.898 1.000 0.889 CB 1.501 11 residues pruned to eliminate duplicates Z: 7 3.838 1.548 0.253 0.332 0.833 0.667 N 1.165 Z: 31 33.033 1.959 1.120 0.742 0.733 0.467 CB 1.594 31 residues pruned to eliminate duplicates Z: 7 10.594 1.833 0.755 0.732 1.000 0.833 CB 1.091 6 residues pruned to eliminate duplicates Z: 13 10.915 1.871 0.756 0.423 0.833 0.500 CB 1.247 13 residues pruned to eliminate duplicates Z: 6 3.633 1.985 0.057 0.456 0.800 0.600 CB 1.012 Z: 14 13.277 1.907 0.874 0.510 0.923 0.615 CB 1.105 14 residues pruned to eliminate duplicates Z: 8 5.963 1.827 0.497 0.431 0.857 0.857 CB 1.034 Z: 15 6.881 1.748 0.549 0.329 0.786 0.500 CB 1.043 15 residues pruned to eliminate duplicates Z: 28 35.988 1.925 0.782 0.924 0.926 0.778 CA 1.532 28 residues pruned to eliminate duplicates Z: 6 3.390 1.836 0.257 0.432 0.800 0.600 CB 0.881 15 residues pruned to eliminate duplicates Z: 22 41.091 2.018 1.040 0.894 1.000 0.714 CB 1.562 21 residues pruned to eliminate duplicates Z: 13 10.078 1.715 0.756 0.829 0.750 0.583 CB 0.969 13 residues pruned to eliminate duplicates Z: 26 25.988 1.982 0.629 0.629 0.880 0.840 CA 1.620 26 residues pruned to eliminate duplicates Z: 10 11.168 1.694 0.567 0.749 0.889 0.556 CB 1.263 10 residues pruned to eliminate duplicates 7 1.060 1.949 0.316 0.862 1.000 0.833 CB 0.124 ? Z: 62 30.522 2.020 0.560 0.470 0.902 0.623 CB 1.417 62 residues pruned to eliminate duplicates Z: 31 29.384 2.077 0.665 0.506 0.967 0.567 CB 1.596 31 residues pruned to eliminate duplicates Z: 73 40.129 2.056 0.729 0.502 0.931 0.653 CB 1.427 73 residues pruned to eliminate duplicates Z: 7 3.916 1.941 0.241 0.638 0.833 0.667 CB 0.700 7 residues pruned to eliminate duplicates Z: 6 3.810 1.464 0.553 0.510 0.800 0.600 CB 0.927 Z: 22 20.505 2.102 0.637 0.504 0.810 0.524 CB 1.600 22 residues pruned to eliminate duplicates Z: 6 3.711 1.738 0.537 0.453 0.600 0.600 CB 1.086 Z: 12 6.967 1.690 0.663 0.269 0.727 0.182 CB 1.336 7 residues pruned to eliminate duplicates Z: 8 23.276 2.023 1.094 0.857 1.000 0.714 CA 1.531 8 residues pruned to eliminate duplicates Z: 51 34.246 2.088 0.689 0.551 0.920 0.640 CB 1.420 51 residues pruned to eliminate duplicates Z: 11 10.272 1.880 0.616 0.425 0.800 0.500 CB 1.445 11 residues pruned to eliminate duplicates Z: 13 14.416 1.723 0.290 0.772 1.000 0.417 CB 1.473 13 residues pruned to eliminate duplicates Z: 8 7.134 1.410 0.618 0.503 1.000 0.714 N 1.178 Z: 21 14.029 1.934 0.210 0.548 0.900 0.700 CB 1.422 8 residues pruned to eliminate duplicates Z: 18 12.543 1.841 0.528 0.415 0.824 0.529 CB 1.435 24 residues pruned to eliminate duplicates Z: 8 8.808 1.764 0.829 0.632 0.857 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 8 9.247 1.662 0.474 0.759 1.000 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 9 11.654 2.000 0.578 0.732 0.875 0.875 CB 1.211 7 residues pruned to eliminate duplicates Z: 33 35.010 2.104 1.066 0.714 0.938 0.531 CB 1.251 33 residues pruned to eliminate duplicates Z: 30 27.158 2.106 0.620 0.576 0.931 0.655 CB 1.476 30 residues pruned to eliminate duplicates Z: 23 39.568 2.091 0.800 0.937 1.000 0.864 CB 1.559 23 residues pruned to eliminate duplicates Z: 6 5.336 1.518 0.349 0.669 0.800 0.800 CB 1.246 6 residues pruned to eliminate duplicates Z: 47 42.224 2.048 0.800 0.611 0.957 0.783 CB 1.589 47 residues pruned to eliminate duplicates Z: 6 4.839 1.793 0.223 0.627 1.000 0.800 CB 0.876 Z: 8 4.347 1.712 0.468 0.458 0.571 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 23 15.274 1.894 0.887 0.401 0.818 0.318 CB 1.236 23 residues pruned to eliminate duplicates Z: 39 29.459 2.032 0.669 0.559 0.947 0.658 CB 1.404 39 residues pruned to eliminate duplicates Z: 6 3.106 1.508 0.539 0.490 0.800 0.600 N 0.756 6 1.879 1.408 0.416 0.605 0.600 0.400 CB 0.636 ? 6 1.355 1.373 0.560 0.529 0.600 0.400 CB 0.458 ? Z: 8 6.049 1.693 0.256 0.587 0.857 0.857 CB 1.154 Z: 11 4.384 1.780 0.059 0.364 0.700 0.400 CB 1.216 Z: 50 34.462 2.072 0.670 0.515 0.959 0.653 CB 1.461 50 residues pruned to eliminate duplicates Z: 6 2.578 1.615 0.176 0.425 0.600 0.600 CB 1.095 Z: 14 6.281 1.693 0.495 0.438 0.846 0.538 CB 0.867 14 residues pruned to eliminate duplicates Z: 12 14.625 1.676 0.521 0.911 1.000 0.909 CB 1.226 11 residues pruned to eliminate duplicates Z: 26 52.171 2.042 1.144 0.906 1.000 0.960 CA 1.695 26 residues pruned to eliminate duplicates Z: 10 13.014 1.784 0.487 0.900 0.889 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 7 6.578 1.384 0.866 0.371 1.000 0.500 N 1.193 Using tripeptides from previous cycle as seeds Z: 6 15.677 1.889 1.149 0.782 1.000 0.800 CA 1.347 6 residues pruned to eliminate duplicates Z: 9 12.537 1.919 0.862 0.448 0.875 0.500 CB 1.495 9 residues pruned to eliminate duplicates Z: 10 15.305 1.938 0.814 0.503 1.000 0.444 CB 1.446 10 residues pruned to eliminate duplicates Z: 8 17.157 2.122 0.813 0.535 1.000 0.429 CB 1.629 9 residues pruned to eliminate duplicates Z: 7 14.992 2.056 1.086 0.453 1.000 0.667 CA 1.497 7 residues pruned to eliminate duplicates Z: 10 11.755 1.813 0.803 0.448 0.889 0.778 CB 1.423 10 residues pruned to eliminate duplicates Z: 11 16.714 1.855 1.028 0.617 1.000 0.900 CB 1.259 11 residues pruned to eliminate duplicates Z: 14 12.756 1.648 0.291 0.817 0.923 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 13 14.060 1.751 0.268 0.814 0.917 0.750 CB 1.518 11 residues pruned to eliminate duplicates Z: 12 13.964 1.753 0.301 0.729 1.000 0.818 CB 1.501 12 residues pruned to eliminate duplicates Z: 13 11.693 1.697 0.287 0.714 0.917 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 21 8.499 1.585 0.201 0.487 0.850 0.500 CB 1.190 21 residues pruned to eliminate duplicates Z: 13 14.747 1.749 0.445 0.734 0.917 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 14 14.263 1.647 0.467 0.667 1.000 0.538 N 1.403 14 residues pruned to eliminate duplicates Z: 11 10.686 1.765 0.514 0.897 0.700 0.700 CB 1.293 11 residues pruned to eliminate duplicates Z: 14 11.136 1.666 0.581 0.671 0.769 0.462 CB 1.302 13 residues pruned to eliminate duplicates Z: 11 12.622 1.717 0.574 0.787 0.800 0.600 CB 1.435 11 residues pruned to eliminate duplicates Z: 14 12.730 1.641 0.570 0.704 0.846 0.462 CB 1.344 15 residues pruned to eliminate duplicates Z: 11 11.296 1.748 0.364 0.818 0.900 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 14 13.754 1.637 0.696 0.699 0.923 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 12 22.077 2.204 0.811 0.835 1.000 0.909 CB 1.249 12 residues pruned to eliminate duplicates Z: 23 40.079 2.119 0.869 0.939 1.000 0.818 CB 1.500 23 residues pruned to eliminate duplicates Z: 57 29.596 2.037 0.701 0.531 0.893 0.625 CB 1.240 57 residues pruned to eliminate duplicates Z: 34 36.501 2.101 0.784 0.756 0.970 0.667 CB 1.391 34 residues pruned to eliminate duplicates Z: 30 40.768 2.194 0.913 0.784 1.000 0.724 CB 1.405 30 residues pruned to eliminate duplicates Z: 23 39.919 2.152 1.079 0.873 0.955 0.818 CB 1.451 23 residues pruned to eliminate duplicates Z: 23 44.125 2.247 1.138 0.901 0.955 0.818 CB 1.464 23 residues pruned to eliminate duplicates Z: 24 47.286 2.104 1.165 0.946 1.000 0.870 CB 1.497 24 residues pruned to eliminate duplicates Z: 37 35.795 2.077 1.018 0.725 0.917 0.639 CB 1.267 37 residues pruned to eliminate duplicates Z: 23 36.818 2.193 1.185 0.875 0.909 0.818 CB 1.310 23 residues pruned to eliminate duplicates Z: 35 37.903 2.087 1.129 0.715 0.971 0.588 CB 1.240 35 residues pruned to eliminate duplicates Z: 42 32.834 2.063 0.969 0.675 0.878 0.512 CB 1.223 42 residues pruned to eliminate duplicates Z: 31 42.753 2.183 1.135 0.809 0.967 0.733 CB 1.323 31 residues pruned to eliminate duplicates Z: 24 42.422 2.088 1.304 0.922 0.957 0.522 CB 1.352 24 residues pruned to eliminate duplicates Z: 23 44.772 2.212 1.300 0.906 0.955 0.727 CB 1.399 23 residues pruned to eliminate duplicates Z: 44 38.211 2.070 1.086 0.683 0.907 0.651 CB 1.258 22 residues pruned to eliminate duplicates Z: 24 43.918 2.066 1.327 0.937 1.000 0.522 CB 1.325 24 residues pruned to eliminate duplicates Z: 22 43.057 2.222 1.299 0.910 0.952 0.667 CB 1.370 22 residues pruned to eliminate duplicates Z: 34 41.625 2.107 1.253 0.777 0.970 0.667 CB 1.232 34 residues pruned to eliminate duplicates Z: 35 38.074 2.103 1.158 0.751 0.941 0.706 CB 1.222 35 residues pruned to eliminate duplicates Z: 42 34.480 2.034 1.020 0.654 0.927 0.561 CB 1.225 42 residues pruned to eliminate duplicates Z: 30 40.629 2.191 1.184 0.803 0.966 0.724 CB 1.253 30 residues pruned to eliminate duplicates Z: 34 37.573 2.119 1.108 0.741 0.939 0.667 CB 1.256 34 residues pruned to eliminate duplicates Z: 34 41.750 2.153 1.105 0.758 0.970 0.667 CB 1.315 34 residues pruned to eliminate duplicates Z: 42 36.285 2.087 1.006 0.683 0.902 0.537 CB 1.269 42 residues pruned to eliminate duplicates Z: 33 44.849 2.178 1.173 0.787 0.969 0.719 CB 1.344 33 residues pruned to eliminate duplicates Z: 37 36.739 2.047 1.242 0.706 0.889 0.500 CB 1.245 37 residues pruned to eliminate duplicates Z: 35 36.748 2.085 1.106 0.730 0.912 0.706 CB 1.280 35 residues pruned to eliminate duplicates Z: 55 40.667 2.059 1.033 0.626 0.926 0.667 CB 1.268 55 residues pruned to eliminate duplicates Z: 33 44.547 2.121 1.233 0.779 0.969 0.562 CB 1.342 33 residues pruned to eliminate duplicates Z: 34 44.048 2.114 1.251 0.761 1.000 0.576 CB 1.278 34 residues pruned to eliminate duplicates Z: 34 44.454 2.113 1.236 0.810 0.970 0.606 CB 1.289 34 residues pruned to eliminate duplicates Z: 33 34.994 2.026 1.126 0.729 0.906 0.625 CB 1.290 33 residues pruned to eliminate duplicates Z: 11 11.342 1.867 0.701 0.624 1.000 0.700 CB 1.005 11 residues pruned to eliminate duplicates Z: 12 9.066 1.876 0.601 0.516 0.818 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 12 8.925 1.892 0.566 0.453 0.818 0.545 CB 1.165 12 residues pruned to eliminate duplicates Z: 15 8.319 1.744 0.519 0.359 0.857 0.643 CB 1.140 15 residues pruned to eliminate duplicates Z: 14 8.952 1.935 0.600 0.487 0.769 0.615 CB 1.056 14 residues pruned to eliminate duplicates Z: 13 10.362 1.848 0.727 0.459 0.833 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 12 11.986 1.938 0.876 0.509 0.818 0.636 CB 1.204 12 residues pruned to eliminate duplicates Z: 15 8.230 1.914 0.695 0.444 0.714 0.429 CB 1.006 15 residues pruned to eliminate duplicates Z: 10 9.695 1.984 0.617 0.619 0.778 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 21 8.988 1.716 0.592 0.359 0.750 0.600 CB 1.142 21 residues pruned to eliminate duplicates Z: 10 12.988 2.010 0.831 0.585 0.889 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 21 22.742 2.099 0.752 0.540 0.900 0.500 CB 1.477 21 residues pruned to eliminate duplicates Z: 10 24.675 2.151 0.885 0.739 0.889 0.667 N 1.841 10 residues pruned to eliminate duplicates Z: 39 23.586 2.067 0.704 0.423 0.816 0.474 CB 1.443 39 residues pruned to eliminate duplicates Z: 12 20.743 2.188 0.669 0.586 0.818 0.545 CB 1.927 12 residues pruned to eliminate duplicates Z: 23 14.668 2.013 0.489 0.480 0.727 0.545 CB 1.465 23 residues pruned to eliminate duplicates Z: 19 28.814 2.210 0.903 0.584 0.889 0.667 CB 1.676 19 residues pruned to eliminate duplicates Z: 22 25.248 2.107 0.744 0.525 0.905 0.571 CB 1.616 22 residues pruned to eliminate duplicates Z: 14 24.501 2.075 1.041 0.594 0.923 0.615 N 1.589 14 residues pruned to eliminate duplicates Z: 33 22.824 1.957 0.948 0.416 0.812 0.500 CB 1.422 33 residues pruned to eliminate duplicates Z: 19 26.334 2.231 0.842 0.562 0.889 0.611 CB 1.600 19 residues pruned to eliminate duplicates Z: 20 27.379 2.215 0.708 0.564 0.947 0.632 CB 1.646 20 residues pruned to eliminate duplicates Z: 20 26.512 2.198 0.806 0.579 0.895 0.632 CB 1.587 20 residues pruned to eliminate duplicates Z: 22 26.987 2.198 0.878 0.535 0.857 0.524 CB 1.608 22 residues pruned to eliminate duplicates Z: 16 23.738 2.253 0.844 0.552 0.867 0.467 CB 1.618 16 residues pruned to eliminate duplicates Z: 34 23.426 2.041 0.848 0.415 0.879 0.515 CB 1.345 34 residues pruned to eliminate duplicates Z: 21 27.463 2.199 0.848 0.532 0.900 0.600 CB 1.627 10 residues pruned to eliminate duplicates Z: 6 3.679 1.685 0.435 0.253 0.800 0.400 CA 1.129 6 residues pruned to eliminate duplicates Z: 27 24.577 2.100 0.780 0.472 0.923 0.615 CB 1.438 27 residues pruned to eliminate duplicates Z: 39 21.728 2.031 0.685 0.378 0.842 0.579 CB 1.392 28 residues pruned to eliminate duplicates Z: 7 4.747 1.541 0.012 0.480 1.000 0.833 C 1.268 Z: 7 3.502 1.584 0.507 0.324 0.667 0.333 CB 1.091 7 residues pruned to eliminate duplicates Z: 72 38.502 2.045 0.766 0.500 0.887 0.620 CB 1.426 79 residues pruned to eliminate duplicates Z: 49 34.149 2.081 0.667 0.551 0.917 0.708 CB 1.474 49 residues pruned to eliminate duplicates Z: 50 33.923 2.086 0.599 0.548 0.939 0.592 CB 1.478 50 residues pruned to eliminate duplicates Z: 51 39.862 2.129 0.746 0.594 0.940 0.640 CB 1.474 51 residues pruned to eliminate duplicates Z: 43 27.278 2.020 0.662 0.521 0.905 0.643 CB 1.356 43 residues pruned to eliminate duplicates Z: 30 22.804 2.056 0.468 0.495 0.897 0.655 CB 1.572 30 residues pruned to eliminate duplicates Z: 62 40.538 2.072 0.670 0.540 0.967 0.541 CB 1.492 73 residues pruned to eliminate duplicates Z: 6 3.251 1.498 0.769 0.380 1.000 0.400 CA 0.623 6 residues pruned to eliminate duplicates Z: 72 38.065 2.063 0.711 0.482 0.915 0.563 CB 1.423 72 residues pruned to eliminate duplicates Z: 38 28.167 2.102 0.653 0.499 0.919 0.622 CB 1.452 38 residues pruned to eliminate duplicates Z: 50 28.856 1.994 0.649 0.488 0.898 0.571 CB 1.414 50 residues pruned to eliminate duplicates Z: 60 36.040 2.095 0.655 0.502 0.932 0.627 CB 1.449 60 residues pruned to eliminate duplicates Z: 70 39.579 2.074 0.729 0.475 0.899 0.522 CB 1.516 70 residues pruned to eliminate duplicates Z: 34 33.139 2.058 0.649 0.588 0.939 0.697 CB 1.664 34 residues pruned to eliminate duplicates Z: 44 31.732 2.054 0.755 0.495 0.977 0.651 CB 1.380 44 residues pruned to eliminate duplicates Z: 41 30.347 2.033 0.675 0.517 0.950 0.625 CB 1.459 41 residues pruned to eliminate duplicates Z: 50 33.655 2.063 0.667 0.522 0.939 0.653 CB 1.457 50 residues pruned to eliminate duplicates Z: 71 37.246 2.064 0.621 0.479 0.914 0.529 CB 1.487 71 residues pruned to eliminate duplicates Z: 73 37.667 2.035 0.688 0.464 0.903 0.542 CB 1.484 63 residues pruned to eliminate duplicates Z: 6 6.833 1.655 0.422 0.566 1.000 0.200 CB 1.217 6 residues pruned to eliminate duplicates Z: 60 43.392 2.114 0.753 0.529 0.966 0.610 CB 1.534 60 residues pruned to eliminate duplicates Z: 72 37.313 2.042 0.783 0.483 0.901 0.577 CB 1.372 72 residues pruned to eliminate duplicates Z: 68 39.518 2.097 0.698 0.467 0.896 0.627 CB 1.566 68 residues pruned to eliminate duplicates Z: 70 40.077 2.071 0.656 0.510 0.942 0.638 CB 1.478 70 residues pruned to eliminate duplicates Z: 56 38.979 2.159 0.676 0.521 0.945 0.618 CB 1.504 56 residues pruned to eliminate duplicates Z: 37 32.367 2.037 0.670 0.498 0.972 0.694 CB 1.633 37 residues pruned to eliminate duplicates Z: 61 39.305 2.103 0.635 0.513 0.967 0.650 CB 1.508 61 residues pruned to eliminate duplicates Z: 58 44.911 2.133 0.851 0.536 0.947 0.614 CB 1.535 58 residues pruned to eliminate duplicates Z: 37 29.714 2.072 0.719 0.514 0.917 0.500 CB 1.496 37 residues pruned to eliminate duplicates Z: 62 40.226 2.105 0.780 0.501 0.902 0.590 CB 1.524 62 residues pruned to eliminate duplicates Z: 35 33.945 2.081 0.791 0.523 0.971 0.647 CB 1.574 35 residues pruned to eliminate duplicates Z: 60 43.771 2.124 0.783 0.513 0.949 0.525 CB 1.565 60 residues pruned to eliminate duplicates Z: 74 40.810 2.071 0.750 0.508 0.890 0.644 CB 1.468 74 residues pruned to eliminate duplicates Z: 35 34.354 2.038 0.822 0.555 0.971 0.706 CB 1.550 35 residues pruned to eliminate duplicates Z: 50 42.651 2.007 0.732 0.629 0.959 0.796 CB 1.619 50 residues pruned to eliminate duplicates Z: 29 16.012 1.922 0.460 0.357 0.929 0.500 CB 1.356 29 residues pruned to eliminate duplicates Z: 55 38.301 1.961 0.735 0.608 0.963 0.722 CB 1.436 55 residues pruned to eliminate duplicates Z: 34 16.377 1.898 0.462 0.323 0.848 0.485 CB 1.471 34 residues pruned to eliminate duplicates Z: 49 41.337 2.045 0.729 0.570 0.979 0.729 CB 1.611 49 residues pruned to eliminate duplicates Z: 47 41.415 2.062 0.690 0.626 0.978 0.783 CB 1.590 47 residues pruned to eliminate duplicates Z: 56 45.353 2.046 0.750 0.559 0.964 0.709 CB 1.673 56 residues pruned to eliminate duplicates Z: 49 41.950 2.050 0.722 0.620 0.958 0.729 CB 1.598 49 residues pruned to eliminate duplicates Z: 50 37.380 2.022 0.648 0.582 0.959 0.694 CB 1.544 50 residues pruned to eliminate duplicates Z: 42 36.210 2.075 0.619 0.594 0.951 0.634 CB 1.617 42 residues pruned to eliminate duplicates Z: 50 38.950 1.990 0.602 0.626 0.959 0.755 CB 1.616 50 residues pruned to eliminate duplicates Z: 30 17.851 1.981 0.420 0.389 0.931 0.517 CB 1.423 30 residues pruned to eliminate duplicates Z: 49 40.195 2.038 0.817 0.608 0.896 0.750 CB 1.579 49 residues pruned to eliminate duplicates Z: 50 41.317 2.034 0.689 0.607 0.959 0.694 CB 1.618 50 residues pruned to eliminate duplicates Z: 36 40.942 2.057 0.810 0.687 0.943 0.743 CB 1.660 36 residues pruned to eliminate duplicates Z: 34 39.590 2.077 0.862 0.682 0.909 0.667 CB 1.659 34 residues pruned to eliminate duplicates Z: 51 36.591 1.985 0.844 0.548 0.960 0.600 CB 1.404 51 residues pruned to eliminate duplicates Z: 42 33.561 2.009 0.659 0.549 0.927 0.659 CB 1.618 42 residues pruned to eliminate duplicates Z: 37 42.567 2.055 0.908 0.712 0.917 0.861 CB 1.628 37 residues pruned to eliminate duplicates Z: 36 37.323 2.116 0.875 0.570 0.914 0.657 CB 1.625 36 residues pruned to eliminate duplicates Z: 29 19.031 1.935 0.796 0.400 0.821 0.679 CB 1.400 29 residues pruned to eliminate duplicates Z: 52 32.581 1.920 0.722 0.517 0.922 0.608 CB 1.472 52 residues pruned to eliminate duplicates Z: 33 40.807 2.112 0.840 0.657 0.969 0.688 CB 1.656 33 residues pruned to eliminate duplicates Z: 48 40.105 2.008 0.808 0.589 0.936 0.681 CB 1.581 48 residues pruned to eliminate duplicates Z: 30 35.049 2.090 0.725 0.587 0.931 0.724 CB 1.784 30 residues pruned to eliminate duplicates Z: 45 37.812 2.062 0.804 0.555 0.955 0.773 CB 1.521 45 residues pruned to eliminate duplicates Z: 36 42.984 2.123 0.898 0.686 0.943 0.857 CB 1.613 36 residues pruned to eliminate duplicates Z: 51 44.818 2.007 0.867 0.605 1.000 0.760 CB 1.530 51 residues pruned to eliminate duplicates Z: 36 44.680 2.057 0.881 0.693 0.971 0.800 CB 1.685 36 residues pruned to eliminate duplicates Z: 50 40.609 1.989 0.840 0.575 0.959 0.714 CB 1.537 50 residues pruned to eliminate duplicates Z: 54 44.396 1.955 0.958 0.622 0.962 0.623 CB 1.475 54 residues pruned to eliminate duplicates Z: 45 44.586 2.074 1.030 0.596 0.932 0.614 CB 1.564 45 residues pruned to eliminate duplicates Z: 33 39.322 2.034 1.028 0.643 0.906 0.625 CB 1.627 33 residues pruned to eliminate duplicates Z: 31 44.171 2.060 1.062 0.604 1.000 0.567 CB 1.720 31 residues pruned to eliminate duplicates Z: 34 42.266 2.110 1.079 0.641 0.909 0.697 CB 1.617 34 residues pruned to eliminate duplicates Z: 35 49.217 2.108 1.167 0.677 0.941 0.794 CB 1.668 35 residues pruned to eliminate duplicates Z: 33 41.693 2.108 0.998 0.630 0.938 0.688 CB 1.652 33 residues pruned to eliminate duplicates Z: 56 37.827 1.981 0.910 0.542 0.909 0.582 CB 1.424 62 residues pruned to eliminate duplicates Z: 36 44.968 2.062 1.103 0.636 0.971 0.629 CB 1.588 36 residues pruned to eliminate duplicates Z: 36 50.146 2.069 1.129 0.700 0.971 0.657 CB 1.650 36 residues pruned to eliminate duplicates Z: 48 48.248 2.061 1.127 0.613 0.936 0.574 CB 1.541 48 residues pruned to eliminate duplicates Z: 40 45.506 2.046 1.093 0.640 0.974 0.564 CB 1.532 40 residues pruned to eliminate duplicates Z: 40 45.795 2.064 1.104 0.642 0.949 0.538 CB 1.559 40 residues pruned to eliminate duplicates Z: 37 50.461 2.033 1.255 0.654 0.972 0.639 CB 1.635 37 residues pruned to eliminate duplicates Z: 40 51.233 2.112 1.121 0.688 0.949 0.769 CB 1.624 40 residues pruned to eliminate duplicates Z: 10 14.848 1.617 0.947 0.727 1.000 0.333 CB 1.281 11 residues pruned to eliminate duplicates Z: 28 49.111 1.924 1.269 0.920 0.963 0.778 CB 1.584 28 residues pruned to eliminate duplicates Z: 37 46.473 2.036 1.206 0.658 0.972 0.611 CB 1.531 37 residues pruned to eliminate duplicates Z: 7 3.244 1.372 0.172 0.634 0.833 0.667 CB 0.872 Z: 8 5.144 1.384 0.274 0.796 1.000 0.714 CB 0.851 7 residues pruned to eliminate duplicates Z: 13 7.475 1.293 0.316 0.862 1.000 0.833 CB 0.932 8 residues pruned to eliminate duplicates Z: 11 5.152 1.237 0.216 0.803 1.000 0.400 CB 0.831 11 residues pruned to eliminate duplicates Z: 7 2.838 1.465 0.393 0.436 0.667 0.167 CB 0.910 7 residues pruned to eliminate duplicates Z: 8 5.034 1.383 0.481 0.846 1.000 0.857 CB 0.690 8 residues pruned to eliminate duplicates Z: 7 7.926 1.443 0.644 0.871 1.000 1.000 CB 0.995 7 residues pruned to eliminate duplicates Z: 8 4.449 1.364 0.555 0.606 0.714 0.429 CB 1.003 8 residues pruned to eliminate duplicates Z: 21 14.722 2.166 0.480 0.345 0.900 0.550 CB 1.351 21 residues pruned to eliminate duplicates Z: 19 18.096 2.177 0.670 0.438 0.944 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 20 19.734 2.227 0.651 0.422 0.895 0.526 CB 1.492 20 residues pruned to eliminate duplicates Z: 21 22.204 2.201 0.761 0.383 0.950 0.500 CB 1.527 21 residues pruned to eliminate duplicates Z: 23 16.818 2.122 0.596 0.376 0.955 0.591 CB 1.266 23 residues pruned to eliminate duplicates Z: 22 18.906 2.200 0.680 0.360 0.905 0.524 CB 1.435 22 residues pruned to eliminate duplicates Z: 56 49.299 2.138 1.005 0.574 0.891 0.636 CB 1.621 55 residues pruned to eliminate duplicates Z: 6 4.475 1.949 0.418 0.264 0.800 0.600 CA 1.185 6 residues pruned to eliminate duplicates Z: 22 20.262 2.129 0.637 0.387 0.952 0.667 CB 1.502 22 residues pruned to eliminate duplicates Z: 22 19.883 2.155 0.555 0.417 0.952 0.667 CB 1.482 22 residues pruned to eliminate duplicates Z: 23 21.061 2.099 0.782 0.414 0.864 0.682 CB 1.521 24 residues pruned to eliminate duplicates Z: 6 7.399 1.743 0.644 0.612 1.000 0.600 CA 1.039 6 residues pruned to eliminate duplicates Z: 19 22.937 2.282 0.689 0.377 0.944 0.667 CB 1.694 19 residues pruned to eliminate duplicates Z: 19 24.727 2.317 0.752 0.398 0.944 0.667 CB 1.693 19 residues pruned to eliminate duplicates Z: 20 20.167 2.258 0.672 0.385 0.895 0.684 CB 1.549 20 residues pruned to eliminate duplicates Z: 18 24.873 2.295 0.668 0.415 1.000 0.529 CB 1.722 18 residues pruned to eliminate duplicates Z: 24 23.775 2.236 0.675 0.390 0.913 0.522 CB 1.630 26 residues pruned to eliminate duplicates Z: 6 4.823 1.776 0.609 0.399 1.000 0.800 CB 0.839 6 residues pruned to eliminate duplicates Z: 54 48.518 2.240 0.941 0.577 0.887 0.698 CB 1.604 54 residues pruned to eliminate duplicates Z: 20 28.349 2.136 1.050 0.514 0.895 0.684 CB 1.637 20 residues pruned to eliminate duplicates Z: 38 45.142 2.261 0.829 0.656 0.946 0.757 CB 1.641 38 residues pruned to eliminate duplicates Z: 36 44.416 2.259 0.981 0.684 0.914 0.629 CB 1.549 39 residues pruned to eliminate duplicates Z: 13 18.403 1.886 1.341 0.655 0.750 0.667 CA 1.389 13 residues pruned to eliminate duplicates Z: 23 24.547 2.139 0.918 0.468 0.818 0.636 CB 1.611 23 residues pruned to eliminate duplicates Z: 18 28.873 2.256 1.205 0.557 0.941 0.529 CB 1.415 18 residues pruned to eliminate duplicates Z: 34 46.629 2.226 1.057 0.710 0.909 0.667 CB 1.611 34 residues pruned to eliminate duplicates Z: 18 31.888 2.284 1.265 0.550 0.941 0.471 CB 1.512 18 residues pruned to eliminate duplicates Z: 54 54.931 2.247 1.028 0.623 0.943 0.642 CB 1.563 54 residues pruned to eliminate duplicates Z: 46 41.438 2.142 1.058 0.564 0.844 0.556 CB 1.559 46 residues pruned to eliminate duplicates Z: 39 52.263 2.263 1.015 0.665 0.974 0.579 CB 1.639 38 residues pruned to eliminate duplicates Z: 20 22.444 1.831 0.815 0.714 0.947 0.579 CB 1.348 20 residues pruned to eliminate duplicates Z: 42 42.324 2.176 0.929 0.599 0.902 0.659 CB 1.588 42 residues pruned to eliminate duplicates Z: 37 47.660 2.262 1.004 0.667 0.944 0.639 CB 1.590 37 residues pruned to eliminate duplicates Z: 21 37.557 2.246 0.957 0.783 0.900 0.750 CB 1.655 21 residues pruned to eliminate duplicates Z: 20 43.400 2.197 0.903 0.825 1.000 0.789 CB 1.798 20 residues pruned to eliminate duplicates Z: 32 43.713 2.161 1.103 0.640 0.903 0.581 CB 1.677 32 residues pruned to eliminate duplicates Z: 39 39.934 2.144 0.995 0.597 0.842 0.632 CB 1.639 39 residues pruned to eliminate duplicates Z: 36 47.969 2.202 1.035 0.630 1.000 0.657 CB 1.602 36 residues pruned to eliminate duplicates Z: 36 47.193 2.208 1.056 0.650 0.971 0.714 CB 1.573 36 residues pruned to eliminate duplicates Z: 36 49.172 2.274 1.005 0.720 0.943 0.714 CB 1.585 36 residues pruned to eliminate duplicates Z: 53 43.870 2.185 0.974 0.536 0.904 0.654 CB 1.507 53 residues pruned to eliminate duplicates Z: 37 41.714 2.198 1.007 0.573 0.944 0.611 CB 1.556 37 residues pruned to eliminate duplicates Z: 34 50.117 2.214 1.124 0.690 0.909 0.576 CB 1.715 34 residues pruned to eliminate duplicates Z: 21 41.119 2.195 1.115 0.834 0.900 0.700 CB 1.650 21 residues pruned to eliminate duplicates Z: 39 40.780 2.166 0.991 0.570 0.895 0.553 CB 1.602 39 residues pruned to eliminate duplicates Z: 23 35.236 2.036 1.088 0.808 0.818 0.500 CB 1.651 23 residues pruned to eliminate duplicates Z: 36 44.564 2.230 1.204 0.621 0.886 0.543 CB 1.543 36 residues pruned to eliminate duplicates Z: 52 46.476 2.185 1.188 0.570 0.843 0.529 CB 1.509 52 residues pruned to eliminate duplicates Z: 20 42.982 2.212 1.149 0.798 0.947 0.526 CB 1.687 20 residues pruned to eliminate duplicates Z: 23 40.211 2.128 1.296 0.753 0.864 0.455 CB 1.622 23 residues pruned to eliminate duplicates Z: 22 42.915 2.195 1.102 0.783 0.952 0.762 CB 1.661 22 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 14 E: 129 F: 13 G: 53 CC for partial structure against native data = 42.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.298, Contrast = 0.686, Connect. = 0.726 for dens.mod. cycle 1 = 0.298, Contrast = 0.786, Connect. = 0.754 for dens.mod. cycle 2 = 0.298, Contrast = 0.906, Connect. = 0.778 for dens.mod. cycle 3 = 0.298, Contrast = 0.915, Connect. = 0.779 for dens.mod. cycle 4 = 0.298, Contrast = 0.919, Connect. = 0.780 for dens.mod. cycle 5 = 0.298, Contrast = 0.916, Connect. = 0.781 for dens.mod. cycle 6 = 0.298, Contrast = 0.913, Connect. = 0.782 for dens.mod. cycle 7 = 0.298, Contrast = 0.907, Connect. = 0.782 for dens.mod. cycle 8 = 0.298, Contrast = 0.903, Connect. = 0.782 for dens.mod. cycle 9 = 0.298, Contrast = 0.898, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1373 peaks > 0.5 sigma used to seed fragment search Space for about 530 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 31.661 2.098 0.779 0.773 0.900 0.750 CB 1.657 B: 24 34.216 1.974 0.866 0.875 0.957 0.870 CB 1.473 21 residues pruned to eliminate duplicates C: 20 31.633 2.177 0.499 0.891 0.947 0.895 CB 1.688 20 residues pruned to eliminate duplicates D: 12 17.612 2.026 0.713 0.748 0.818 0.636 N 1.498 E: 54 46.633 2.246 0.862 0.574 0.887 0.642 CB 1.608 23 residues pruned to eliminate duplicates F: 21 46.864 2.128 1.025 0.918 1.000 0.800 CB 1.715 20 residues pruned to eliminate duplicates G: 33 45.773 2.252 0.928 0.721 0.938 0.750 CB 1.628 33 residues pruned to eliminate duplicates H: 9 9.869 2.000 0.677 0.407 0.875 0.625 CB 1.311 I: 28 53.339 2.020 1.138 0.938 1.000 0.889 CA 1.652 J: 19 32.497 2.177 0.675 0.874 0.944 0.833 CB 1.619 19 residues pruned to eliminate duplicates K: 21 25.928 2.197 0.832 0.483 0.950 0.700 CB 1.543 21 residues pruned to eliminate duplicates L: 37 42.352 2.051 0.957 0.697 0.889 0.722 CB 1.652 37 residues pruned to eliminate duplicates M: 24 43.153 2.085 1.028 0.958 1.000 0.957 CB 1.460 N: 23 40.194 2.104 1.148 0.924 0.955 0.818 CB 1.395 23 residues pruned to eliminate duplicates O: 29 20.622 2.066 0.711 0.494 0.857 0.571 CB 1.293 8 residues pruned to eliminate duplicates P: 30 42.008 1.904 0.875 0.904 1.000 0.897 CA 1.556 30 residues pruned to eliminate duplicates Q: 54 37.625 2.058 0.623 0.570 0.943 0.660 CB 1.532 26 residues pruned to eliminate duplicates R: 22 35.115 2.044 0.757 0.892 0.952 0.810 CB 1.610 22 residues pruned to eliminate duplicates S: 55 37.448 2.077 0.672 0.539 0.944 0.667 CB 1.495 55 residues pruned to eliminate duplicates T: 23 45.314 2.160 1.092 0.945 1.000 0.955 CB 1.479 24 residues pruned to eliminate duplicates U: 24 40.287 2.073 0.938 0.937 1.000 0.826 CB 1.455 24 residues pruned to eliminate duplicates V: 19 39.929 2.236 0.711 0.880 1.000 0.944 CB 1.783 19 residues pruned to eliminate duplicates W: 120 56.168 2.054 0.709 0.554 0.916 0.664 CB 1.520 89 residues pruned to eliminate duplicates X: 21 42.921 2.102 0.948 0.942 1.000 0.900 CB 1.626 21 residues pruned to eliminate duplicates Y: 28 45.983 1.979 1.093 0.929 0.963 0.926 CA 1.552 28 residues pruned to eliminate duplicates Z: 27 45.719 1.984 1.029 0.946 0.962 0.885 CA 1.603 27 residues pruned to eliminate duplicates Z: 24 43.360 2.057 1.286 0.945 1.000 0.826 CB 1.331 24 residues pruned to eliminate duplicates Z: 57 45.374 2.175 0.853 0.530 0.929 0.625 CB 1.573 58 residues pruned to eliminate duplicates Z: 22 44.684 2.144 1.190 0.920 0.952 0.810 CB 1.535 23 residues pruned to eliminate duplicates Z: 24 40.171 2.082 0.732 0.924 1.000 0.826 CA 1.631 24 residues pruned to eliminate duplicates Z: 7 14.807 2.138 0.490 0.764 1.000 0.833 CA 1.500 7 residues pruned to eliminate duplicates Z: 6 16.279 1.924 0.719 0.804 1.000 0.600 O 1.688 Z: 52 32.492 2.121 0.417 0.576 0.961 0.725 CB 1.464 52 residues pruned to eliminate duplicates Z: 39 41.240 2.238 0.855 0.674 0.868 0.658 CB 1.581 39 residues pruned to eliminate duplicates Z: 50 31.145 2.039 0.540 0.531 0.959 0.714 CB 1.433 50 residues pruned to eliminate duplicates Z: 31 47.140 1.860 1.094 0.918 1.000 0.767 CB 1.558 31 residues pruned to eliminate duplicates Z: 28 48.897 1.996 1.114 0.937 0.963 0.889 CA 1.612 28 residues pruned to eliminate duplicates Z: 26 50.230 2.042 1.025 0.926 1.000 0.840 CA 1.704 26 residues pruned to eliminate duplicates Z: 45 33.282 2.120 0.660 0.555 0.932 0.682 CB 1.451 45 residues pruned to eliminate duplicates Z: 16 12.347 1.792 0.701 0.420 0.933 0.667 CB 1.218 16 residues pruned to eliminate duplicates Z: 8 12.853 1.833 0.634 0.709 1.000 0.571 CA 1.341 Z: 11 8.492 1.918 0.085 0.822 0.700 0.600 N 1.395 11 residues pruned to eliminate duplicates Z: 40 43.623 1.994 0.977 0.687 0.897 0.744 CB 1.664 40 residues pruned to eliminate duplicates Z: 12 20.187 2.060 0.651 0.723 0.909 0.636 N 1.609 12 residues pruned to eliminate duplicates Z: 14 11.462 1.747 0.607 0.462 0.923 0.538 CB 1.275 14 residues pruned to eliminate duplicates Z: 26 48.843 2.039 1.173 0.871 0.960 0.760 CA 1.676 26 residues pruned to eliminate duplicates Z: 22 40.047 2.144 1.207 0.912 0.952 0.667 CB 1.373 21 residues pruned to eliminate duplicates Z: 27 51.294 2.024 1.179 0.928 0.962 0.885 CB 1.661 27 residues pruned to eliminate duplicates Z: 23 35.360 2.115 0.775 0.930 1.000 0.955 CB 1.405 23 residues pruned to eliminate duplicates Z: 19 44.134 2.202 1.061 0.919 0.944 0.889 CB 1.710 19 residues pruned to eliminate duplicates Z: 35 39.714 2.174 0.744 0.709 0.912 0.676 CB 1.630 35 residues pruned to eliminate duplicates Z: 23 44.318 2.118 1.303 0.920 0.955 0.636 CB 1.429 23 residues pruned to eliminate duplicates Z: 13 15.420 1.856 0.619 0.843 0.917 0.750 N 1.203 13 residues pruned to eliminate duplicates Z: 30 23.925 2.028 0.840 0.440 0.862 0.552 CB 1.469 26 residues pruned to eliminate duplicates Z: 12 15.321 1.934 0.599 0.725 0.909 0.636 N 1.341 12 residues pruned to eliminate duplicates Z: 28 54.960 2.004 1.259 0.936 0.963 0.852 CB 1.690 28 residues pruned to eliminate duplicates Z: 10 16.841 1.910 1.025 0.513 1.000 0.667 CB 1.432 10 residues pruned to eliminate duplicates Z: 36 23.984 2.090 0.721 0.429 0.857 0.514 CB 1.416 36 residues pruned to eliminate duplicates Z: 11 10.595 1.690 0.165 0.807 0.900 0.600 CB 1.447 Z: 71 39.295 2.095 0.723 0.507 0.929 0.586 CB 1.392 71 residues pruned to eliminate duplicates Z: 16 6.841 1.785 0.565 0.235 0.667 0.333 CB 1.290 Z: 30 33.366 2.113 1.034 0.789 0.897 0.586 CB 1.247 30 residues pruned to eliminate duplicates Z: 30 42.549 1.931 0.833 0.932 1.000 0.966 CA 1.559 30 residues pruned to eliminate duplicates Z: 21 32.056 2.059 1.082 0.879 0.850 0.750 CB 1.427 21 residues pruned to eliminate duplicates Z: 8 8.592 1.813 0.164 0.853 0.857 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 10 11.976 1.923 0.749 0.847 0.889 0.889 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 6.541 1.705 0.838 0.510 0.667 0.500 O 1.264 Z: 49 36.917 2.068 0.729 0.558 0.979 0.729 CB 1.439 49 residues pruned to eliminate duplicates Z: 11 14.982 1.722 0.796 0.819 0.900 0.700 N 1.290 11 residues pruned to eliminate duplicates Z: 28 41.614 1.967 0.884 0.908 0.926 0.889 CA 1.657 28 residues pruned to eliminate duplicates Z: 25 31.022 2.010 0.800 0.815 0.833 0.708 CB 1.596 25 residues pruned to eliminate duplicates Z: 6 8.366 1.871 0.768 0.641 0.800 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 29 39.344 1.929 0.853 0.935 0.964 0.857 CA 1.503 29 residues pruned to eliminate duplicates Z: 21 32.163 2.081 0.735 0.842 0.900 0.800 CB 1.649 21 residues pruned to eliminate duplicates Z: 28 47.660 1.963 1.107 0.953 1.000 0.852 CA 1.526 28 residues pruned to eliminate duplicates Z: 10 13.675 1.863 0.724 0.677 1.000 0.667 CB 1.206 Z: 23 41.082 2.158 1.157 0.925 0.955 0.682 CB 1.384 23 residues pruned to eliminate duplicates Z: 10 9.532 1.823 0.825 0.544 1.000 0.667 CB 0.915 Z: 15 14.324 1.995 0.809 0.389 0.786 0.429 N 1.518 15 residues pruned to eliminate duplicates Z: 8 16.397 1.903 1.099 0.768 1.000 1.000 CB 1.224 10 residues pruned to eliminate duplicates Z: 28 43.166 1.969 0.991 0.907 0.926 0.815 CA 1.626 28 residues pruned to eliminate duplicates Z: 70 37.192 2.074 0.612 0.511 0.913 0.638 CB 1.450 70 residues pruned to eliminate duplicates Z: 11 16.783 1.870 0.710 0.785 0.900 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 20 34.242 2.086 0.669 0.897 0.947 0.842 CB 1.705 20 residues pruned to eliminate duplicates Z: 23 41.374 2.081 0.954 0.936 1.000 0.955 CB 1.511 23 residues pruned to eliminate duplicates Z: 8 10.233 1.735 0.658 0.751 0.714 0.571 N 1.504 8 residues pruned to eliminate duplicates Z: 27 49.575 2.041 1.081 0.918 1.000 0.808 CA 1.615 27 residues pruned to eliminate duplicates Z: 23 37.015 2.057 0.973 0.952 1.000 0.682 CB 1.339 23 residues pruned to eliminate duplicates Z: 49 43.945 2.017 0.840 0.651 0.938 0.667 CB 1.584 49 residues pruned to eliminate duplicates Z: 28 53.176 1.915 1.358 0.924 0.963 0.778 CA 1.652 28 residues pruned to eliminate duplicates Z: 6 8.147 1.838 0.728 0.796 1.000 1.000 CB 0.885 6 residues pruned to eliminate duplicates Z: 45 34.227 2.127 0.578 0.577 0.955 0.705 CB 1.494 45 residues pruned to eliminate duplicates Z: 64 35.429 2.082 0.578 0.549 0.952 0.667 CB 1.361 63 residues pruned to eliminate duplicates Z: 11 15.077 1.652 0.769 0.839 1.000 0.800 N 1.218 11 residues pruned to eliminate duplicates Z: 10 11.824 1.916 0.406 0.596 0.889 0.556 N 1.501 8 residues pruned to eliminate duplicates Z: 56 41.594 2.159 0.767 0.567 0.873 0.636 CB 1.578 56 residues pruned to eliminate duplicates Z: 39 30.917 1.979 0.939 0.671 0.921 0.474 CB 1.212 28 residues pruned to eliminate duplicates Z: 11 7.372 1.702 0.222 0.491 0.800 0.700 O 1.413 Z: 29 43.602 1.930 1.054 0.925 0.929 0.786 CA 1.571 29 residues pruned to eliminate duplicates Z: 62 38.769 2.067 0.614 0.568 0.934 0.623 CB 1.491 62 residues pruned to eliminate duplicates Z: 10 7.609 1.954 0.464 0.364 0.778 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 10 12.193 1.750 0.508 0.718 0.889 0.778 CA 1.422 10 residues pruned to eliminate duplicates Z: 7 6.278 1.867 0.939 0.552 0.667 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 21 31.219 2.156 0.659 0.928 1.000 0.900 CB 1.367 21 residues pruned to eliminate duplicates Z: 6 2.197 1.703 0.356 0.329 0.400 0.400 O 1.282 Z: 12 18.287 2.116 0.560 0.522 1.000 0.636 CB 1.635 12 residues pruned to eliminate duplicates Z: 11 12.369 1.714 0.346 0.830 0.900 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 29 32.619 1.970 0.535 0.875 0.964 0.857 CB 1.537 29 residues pruned to eliminate duplicates Z: 11 16.095 1.854 0.892 0.537 1.000 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 7 5.470 1.725 0.769 0.597 0.833 0.833 CB 0.800 10 residues pruned to eliminate duplicates Z: 45 34.198 1.997 0.814 0.604 0.841 0.727 CB 1.533 45 residues pruned to eliminate duplicates Z: 17 7.433 1.987 0.351 0.264 0.750 0.562 CB 1.208 17 residues pruned to eliminate duplicates Z: 11 9.838 1.825 0.655 0.570 1.000 0.900 CB 0.962 Z: 11 14.655 1.645 0.539 0.908 1.000 1.000 CB 1.300 11 residues pruned to eliminate duplicates Z: 7 5.671 1.649 0.591 0.686 0.667 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 50 29.578 2.051 0.549 0.525 0.898 0.653 CB 1.446 50 residues pruned to eliminate duplicates Z: 11 10.745 1.977 0.217 0.793 0.800 0.500 N 1.365 11 residues pruned to eliminate duplicates Z: 59 35.356 2.110 0.637 0.501 0.931 0.569 CB 1.443 59 residues pruned to eliminate duplicates Z: 8 4.810 1.664 0.478 0.378 0.714 0.429 CB 1.179 Z: 27 52.399 2.002 1.253 0.929 0.962 0.808 CA 1.658 28 residues pruned to eliminate duplicates Z: 12 9.910 1.811 0.825 0.557 0.909 0.636 CB 0.941 12 residues pruned to eliminate duplicates Z: 10 9.339 1.796 0.586 0.752 0.667 0.667 CA 1.310 10 residues pruned to eliminate duplicates Z: 10 11.039 1.909 0.632 0.651 0.889 0.667 CB 1.154 8 residues pruned to eliminate duplicates Z: 99 60.089 2.072 0.776 0.612 0.939 0.765 CB 1.580 99 residues pruned to eliminate duplicates Z: 23 33.983 2.112 0.774 0.917 0.955 0.909 CB 1.430 23 residues pruned to eliminate duplicates Z: 34 36.866 2.122 0.777 0.645 0.939 0.879 CB 1.582 34 residues pruned to eliminate duplicates Z: 11 15.232 1.941 0.533 0.650 1.000 0.700 CB 1.407 11 residues pruned to eliminate duplicates Z: 22 37.719 2.043 0.893 0.871 1.000 0.619 CB 1.553 22 residues pruned to eliminate duplicates Z: 15 21.731 2.241 0.592 0.419 1.000 0.643 CA 1.771 15 residues pruned to eliminate duplicates Z: 6 4.841 2.017 -0.148 0.490 1.000 0.200 CB 1.273 Z: 23 14.922 1.801 0.666 0.497 0.773 0.500 N 1.376 23 residues pruned to eliminate duplicates 6 1.802 1.938 0.292 0.296 1.000 0.800 CB 0.404 ? Z: 9 7.169 1.803 0.487 0.368 0.875 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 35 34.153 2.066 0.935 0.750 0.971 0.824 CB 1.207 35 residues pruned to eliminate duplicates Z: 52 32.395 2.074 0.583 0.496 0.941 0.647 CB 1.475 52 residues pruned to eliminate duplicates Z: 21 17.870 2.152 0.520 0.444 0.900 0.750 CB 1.437 21 residues pruned to eliminate duplicates Z: 16 13.950 1.773 0.690 0.619 1.000 0.733 CB 1.074 21 residues pruned to eliminate duplicates Z: 28 55.313 2.005 1.232 0.937 1.000 0.815 CA 1.655 27 residues pruned to eliminate duplicates Z: 20 40.094 2.158 0.902 0.882 0.947 0.737 CB 1.711 20 residues pruned to eliminate duplicates Z: 11 8.053 1.636 0.897 0.631 0.700 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 11 9.104 1.855 0.646 0.506 0.800 0.500 CB 1.172 11 residues pruned to eliminate duplicates Z: 56 33.639 2.089 0.792 0.525 0.891 0.673 CB 1.327 56 residues pruned to eliminate duplicates Z: 49 42.041 1.985 0.872 0.614 0.917 0.771 CB 1.600 49 residues pruned to eliminate duplicates Z: 48 32.160 2.077 0.452 0.550 1.000 0.660 CB 1.481 48 residues pruned to eliminate duplicates Z: 70 39.172 2.080 0.687 0.540 0.870 0.681 CB 1.487 70 residues pruned to eliminate duplicates Z: 6 6.137 1.618 0.283 0.627 1.000 0.800 CB 1.173 6 residues pruned to eliminate duplicates Z: 69 33.472 2.013 0.562 0.464 0.926 0.574 CB 1.446 69 residues pruned to eliminate duplicates Z: 66 33.036 2.047 0.618 0.496 0.892 0.646 CB 1.393 66 residues pruned to eliminate duplicates Z: 18 30.648 2.070 0.844 0.901 0.941 0.765 CB 1.477 18 residues pruned to eliminate duplicates Z: 27 55.109 2.008 1.271 0.939 1.000 0.692 CB 1.648 27 residues pruned to eliminate duplicates Z: 6 2.833 1.689 0.093 0.447 0.600 0.600 N 1.208 Z: 8 16.327 1.720 1.225 0.691 1.000 0.429 N 1.353 10 residues pruned to eliminate duplicates Z: 14 32.597 2.049 1.466 0.936 0.923 0.769 CB 1.350 14 residues pruned to eliminate duplicates Z: 9 11.794 2.047 0.535 0.794 0.875 0.500 N 1.172 9 residues pruned to eliminate duplicates Z: 9 8.250 1.620 0.470 0.797 0.750 0.750 CB 1.259 9 residues pruned to eliminate duplicates Z: 17 21.401 2.198 0.698 0.515 0.938 0.688 CB 1.507 17 residues pruned to eliminate duplicates Z: 11 10.695 1.679 0.464 0.773 0.800 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 11 14.780 2.102 0.307 0.926 1.000 1.000 CB 1.193 11 residues pruned to eliminate duplicates Z: 7 9.723 1.654 0.964 0.766 1.000 0.833 CB 0.965 7 residues pruned to eliminate duplicates Z: 23 37.296 2.029 0.904 0.791 0.955 0.773 CB 1.670 23 residues pruned to eliminate duplicates Z: 9 11.505 1.643 1.042 0.621 0.875 0.625 CA 1.236 9 residues pruned to eliminate duplicates Z: 33 37.759 2.078 0.933 0.746 1.000 0.812 CB 1.334 34 residues pruned to eliminate duplicates Z: 38 46.084 2.215 0.954 0.661 0.946 0.622 CB 1.594 38 residues pruned to eliminate duplicates Z: 8 14.580 1.961 0.868 0.816 0.857 0.571 CB 1.334 13 residues pruned to eliminate duplicates Z: 14 9.349 1.973 0.710 0.348 0.615 0.538 CB 1.472 14 residues pruned to eliminate duplicates Z: 9 13.124 1.730 0.629 0.910 1.000 0.875 CB 1.168 9 residues pruned to eliminate duplicates Z: 8 11.889 1.932 0.460 0.675 1.000 0.857 CB 1.356 Z: 11 15.061 1.664 0.472 0.886 1.000 0.900 CB 1.404 10 residues pruned to eliminate duplicates Z: 69 32.136 2.025 0.728 0.406 0.868 0.544 CB 1.417 69 residues pruned to eliminate duplicates Z: 12 9.266 1.642 0.194 0.707 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 30 37.258 1.901 0.865 0.864 0.931 0.759 CB 1.536 30 residues pruned to eliminate duplicates Z: 20 36.918 2.104 1.036 0.867 0.947 0.632 CB 1.526 20 residues pruned to eliminate duplicates Z: 10 3.968 1.698 0.268 0.509 0.778 0.556 CB 0.783 Z: 38 32.790 2.176 0.647 0.563 0.946 0.595 CB 1.495 38 residues pruned to eliminate duplicates Z: 31 21.580 2.088 0.717 0.403 0.867 0.533 CB 1.404 31 residues pruned to eliminate duplicates Z: 33 42.693 2.222 0.961 0.686 0.906 0.594 CB 1.612 33 residues pruned to eliminate duplicates Z: 21 22.053 2.142 0.686 0.414 0.950 0.550 CB 1.572 21 residues pruned to eliminate duplicates Z: 9 6.550 1.576 0.925 0.357 0.750 0.500 CB 1.188 Z: 11 9.720 1.872 0.840 0.501 0.700 0.600 CB 1.274 11 residues pruned to eliminate duplicates Z: 11 12.922 1.705 0.335 0.819 1.000 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 6 2.740 1.511 0.913 0.296 0.600 0.600 CB 0.888 Z: 17 9.755 1.835 0.604 0.303 0.812 0.312 CB 1.270 17 residues pruned to eliminate duplicates Z: 11 5.703 1.783 0.453 0.434 0.700 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 9 9.153 1.925 0.554 0.787 1.000 0.750 CB 0.841 Z: 31 27.477 2.180 0.968 0.483 0.800 0.567 CB 1.486 31 residues pruned to eliminate duplicates Z: 8 4.768 1.321 0.416 0.866 1.000 0.714 CB 0.705 Z: 6 6.261 1.590 0.894 0.618 0.600 0.600 C 1.386 Z: 15 5.076 1.581 0.792 0.144 0.643 0.214 CB 1.156 15 residues pruned to eliminate duplicates Z: 6 5.434 1.969 -0.001 0.680 1.000 1.000 CB 1.047 Z: 7 14.708 1.800 1.143 0.774 1.000 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 6 2.330 1.604 0.002 0.620 0.800 0.600 CB 0.724 Z: 18 12.155 2.005 0.438 0.415 0.824 0.588 CB 1.358 18 residues pruned to eliminate duplicates Z: 6 2.876 1.460 0.570 0.299 0.800 0.600 CA 0.878 Z: 12 15.799 1.712 0.771 0.764 0.909 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 9 14.981 1.917 0.569 0.649 1.000 0.750 CB 1.533 8 residues pruned to eliminate duplicates Z: 9 5.061 1.568 0.508 0.479 0.750 0.625 CB 1.031 Z: 7 2.938 1.492 0.685 0.250 0.667 0.667 CB 0.954 6 residues pruned to eliminate duplicates Z: 19 24.454 2.068 0.408 0.848 0.889 0.722 CB 1.652 19 residues pruned to eliminate duplicates Z: 17 27.150 2.331 0.835 0.472 0.938 0.750 CB 1.742 17 residues pruned to eliminate duplicates Z: 33 37.286 2.096 0.984 0.759 0.938 0.750 CB 1.344 32 residues pruned to eliminate duplicates Z: 11 7.436 1.666 0.693 0.368 0.700 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 17 13.131 1.742 0.457 0.507 0.938 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 22 18.896 1.904 0.499 0.512 1.000 0.619 CB 1.427 22 residues pruned to eliminate duplicates Z: 20 22.780 2.214 0.567 0.431 0.947 0.684 CB 1.707 20 residues pruned to eliminate duplicates Z: 23 15.608 1.755 0.774 0.427 0.773 0.500 N 1.492 23 residues pruned to eliminate duplicates Z: 7 6.672 1.774 0.600 0.647 0.833 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 23 32.968 2.022 0.740 0.942 1.000 0.909 CB 1.386 23 residues pruned to eliminate duplicates Z: 10 6.271 1.688 0.301 0.438 0.778 0.444 CB 1.305 8 residues pruned to eliminate duplicates Z: 8 7.555 1.748 0.346 0.446 0.857 0.286 O 1.497 8 residues pruned to eliminate duplicates Z: 24 36.064 1.999 0.870 0.895 0.957 0.783 CA 1.507 24 residues pruned to eliminate duplicates Z: 6 2.918 1.812 0.372 0.319 0.600 0.600 CB 1.068 Z: 7 3.854 1.637 0.292 0.371 0.667 0.333 CB 1.282 6 residues pruned to eliminate duplicates Z: 20 5.944 1.688 0.633 0.241 0.632 0.263 CB 1.058 Z: 6 5.807 1.416 0.734 0.749 0.800 0.600 C 1.059 8 1.951 1.495 0.275 0.385 0.571 0.571 CB 0.765 ? Z: 27 34.317 1.956 0.759 0.820 1.000 0.962 CA 1.482 27 residues pruned to eliminate duplicates Z: 13 10.921 1.776 0.882 0.506 0.833 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 7 4.806 1.383 0.735 0.351 0.833 0.333 O 1.153 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 14.562 2.017 0.883 0.825 1.000 1.000 CB 1.295 6 residues pruned to eliminate duplicates Z: 8 7.465 1.931 0.161 0.468 1.000 0.429 CB 1.300 8 residues pruned to eliminate duplicates Z: 13 9.766 1.876 0.337 0.441 0.833 0.583 CB 1.433 20 residues pruned to eliminate duplicates Z: 15 9.736 1.815 0.400 0.459 0.929 0.643 CB 1.150 15 residues pruned to eliminate duplicates Z: 13 6.166 1.670 0.378 0.345 0.917 0.500 CB 1.000 Z: 6 4.797 1.546 1.092 0.371 0.800 0.400 N 0.951 6 residues pruned to eliminate duplicates Z: 11 7.534 1.710 0.682 0.370 0.700 0.400 CB 1.360 11 residues pruned to eliminate duplicates Z: 6 13.114 1.872 0.721 0.748 1.000 0.800 CA 1.458 6 residues pruned to eliminate duplicates Z: 8 20.876 1.833 1.184 0.835 1.000 0.571 CB 1.476 8 residues pruned to eliminate duplicates Z: 15 11.410 1.929 0.434 0.408 1.000 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 15 11.462 1.934 0.667 0.443 0.857 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 12 9.350 1.758 0.494 0.591 0.909 0.636 CB 1.082 12 residues pruned to eliminate duplicates Z: 12 6.041 1.768 0.393 0.480 0.727 0.545 CB 1.038 12 residues pruned to eliminate duplicates Z: 11 12.559 1.859 0.868 0.532 1.000 0.800 CB 1.108 11 residues pruned to eliminate duplicates Z: 7 10.095 1.942 0.734 0.751 1.000 0.833 CB 0.979 7 residues pruned to eliminate duplicates Z: 14 9.230 1.669 0.171 0.697 0.923 0.615 CB 1.185 14 residues pruned to eliminate duplicates Z: 12 9.406 1.741 0.202 0.739 0.818 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 13 12.471 1.691 0.395 0.733 0.917 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 9.678 1.802 0.333 0.756 0.778 0.556 CB 1.375 10 residues pruned to eliminate duplicates Z: 12 9.299 1.739 0.308 0.702 0.818 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 13 12.011 1.714 0.489 0.705 0.917 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 12 7.784 1.657 0.265 0.835 0.727 0.636 CB 1.153 12 residues pruned to eliminate duplicates Z: 13 12.172 1.736 0.345 0.791 0.917 0.500 CB 1.271 13 residues pruned to eliminate duplicates Z: 13 12.754 1.713 0.506 0.724 0.917 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 12 12.095 1.770 0.382 0.768 0.909 0.727 CB 1.293 12 residues pruned to eliminate duplicates Z: 12 11.710 1.766 0.522 0.760 0.818 0.545 CB 1.274 12 residues pruned to eliminate duplicates Z: 14 13.468 1.634 0.490 0.806 1.000 0.769 CB 1.175 14 residues pruned to eliminate duplicates Z: 22 35.478 2.192 0.731 0.927 0.952 0.905 CB 1.502 22 residues pruned to eliminate duplicates Z: 35 31.150 2.055 0.751 0.705 0.941 0.676 CB 1.310 35 residues pruned to eliminate duplicates Z: 30 30.712 2.107 0.712 0.742 0.931 0.690 CB 1.368 30 residues pruned to eliminate duplicates Z: 35 29.403 2.063 0.718 0.719 0.912 0.794 CB 1.280 35 residues pruned to eliminate duplicates Z: 34 33.964 2.084 0.819 0.726 0.970 0.788 CB 1.312 34 residues pruned to eliminate duplicates Z: 32 36.818 2.133 0.839 0.798 0.968 0.871 CB 1.342 32 residues pruned to eliminate duplicates Z: 24 37.768 2.137 0.988 0.837 0.957 0.696 CB 1.449 24 residues pruned to eliminate duplicates Z: 25 35.062 2.134 0.915 0.840 0.917 0.708 CB 1.426 25 residues pruned to eliminate duplicates Z: 23 37.165 2.118 0.849 0.933 1.000 0.682 CB 1.412 23 residues pruned to eliminate duplicates Z: 60 40.337 2.122 0.780 0.634 0.881 0.610 CB 1.392 69 residues pruned to eliminate duplicates Z: 24 43.389 2.038 1.146 0.945 1.000 0.739 CB 1.432 24 residues pruned to eliminate duplicates Z: 34 31.699 2.071 1.032 0.696 0.909 0.667 CB 1.205 34 residues pruned to eliminate duplicates Z: 33 37.788 2.107 1.028 0.767 0.969 0.688 CB 1.274 33 residues pruned to eliminate duplicates Z: 23 35.575 2.178 1.117 0.847 0.955 0.818 CB 1.280 23 residues pruned to eliminate duplicates Z: 33 38.105 2.107 1.052 0.768 0.938 0.594 CB 1.311 32 residues pruned to eliminate duplicates Z: 23 40.070 2.155 1.067 0.887 1.000 0.636 CB 1.383 23 residues pruned to eliminate duplicates Z: 34 34.745 2.093 1.022 0.721 0.879 0.758 CB 1.332 34 residues pruned to eliminate duplicates Z: 22 42.332 2.206 1.253 0.911 0.952 0.667 CB 1.383 22 residues pruned to eliminate duplicates Z: 34 33.959 2.102 0.931 0.756 0.909 0.697 CB 1.275 34 residues pruned to eliminate duplicates Z: 32 43.580 2.138 1.149 0.811 1.000 0.677 CB 1.300 32 residues pruned to eliminate duplicates Z: 32 40.985 2.162 1.071 0.780 0.968 0.806 CB 1.328 32 residues pruned to eliminate duplicates Z: 35 35.055 2.066 0.964 0.725 0.912 0.735 CB 1.327 35 residues pruned to eliminate duplicates Z: 34 35.794 2.105 0.955 0.742 0.939 0.667 CB 1.298 34 residues pruned to eliminate duplicates Z: 34 36.115 2.100 0.969 0.771 0.939 0.848 CB 1.274 34 residues pruned to eliminate duplicates Z: 35 37.267 2.060 1.003 0.749 0.971 0.588 CB 1.278 35 residues pruned to eliminate duplicates Z: 12 15.644 1.895 0.758 0.485 0.909 0.727 CB 1.581 12 residues pruned to eliminate duplicates Z: 31 32.575 2.071 0.996 0.718 0.900 0.567 CB 1.312 31 residues pruned to eliminate duplicates Z: 9 3.910 1.312 0.626 0.379 0.875 0.625 CB 0.843 Z: 6 3.673 1.214 0.948 0.282 1.000 0.800 O 0.888 6 residues pruned to eliminate duplicates Z: 22 13.975 1.991 0.569 0.406 0.857 0.571 CB 1.257 31 residues pruned to eliminate duplicates Z: 10 3.905 1.882 0.365 0.200 0.667 0.333 CB 1.086 10 residues pruned to eliminate duplicates Z: 36 26.383 2.035 1.009 0.626 0.857 0.343 CB 1.130 36 residues pruned to eliminate duplicates Z: 27 22.907 2.091 0.844 0.492 0.846 0.615 CB 1.388 27 residues pruned to eliminate duplicates Z: 10 28.730 2.350 0.970 0.670 1.000 0.556 CB 1.768 10 residues pruned to eliminate duplicates Z: 12 25.363 2.107 0.952 0.614 0.909 0.636 CA 1.835 12 residues pruned to eliminate duplicates Z: 11 24.378 2.234 0.870 0.640 1.000 0.700 CB 1.618 11 residues pruned to eliminate duplicates Z: 25 19.354 2.032 0.701 0.432 0.792 0.500 CB 1.548 25 residues pruned to eliminate duplicates Z: 21 23.427 2.183 0.612 0.533 0.900 0.500 CB 1.602 21 residues pruned to eliminate duplicates Z: 19 32.591 2.285 1.025 0.598 0.889 0.667 CB 1.701 19 residues pruned to eliminate duplicates Z: 25 12.606 1.990 0.630 0.315 0.833 0.333 CB 1.168 25 residues pruned to eliminate duplicates Z: 37 22.151 2.113 0.573 0.411 0.833 0.472 CB 1.462 37 residues pruned to eliminate duplicates Z: 23 21.438 2.181 0.694 0.473 0.864 0.682 CB 1.471 23 residues pruned to eliminate duplicates Z: 16 19.395 2.272 0.561 0.535 0.867 0.600 CB 1.573 16 residues pruned to eliminate duplicates Z: 19 24.966 2.270 0.871 0.586 0.833 0.556 CB 1.530 19 residues pruned to eliminate duplicates Z: 15 21.381 2.243 0.604 0.494 0.929 0.714 CB 1.721 15 residues pruned to eliminate duplicates Z: 24 21.830 2.111 0.581 0.518 0.870 0.609 CB 1.540 24 residues pruned to eliminate duplicates Z: 14 24.558 2.274 0.843 0.514 0.923 0.692 CB 1.737 14 residues pruned to eliminate duplicates Z: 30 23.637 2.119 0.714 0.444 0.862 0.586 CB 1.486 30 residues pruned to eliminate duplicates Z: 28 21.923 2.059 0.808 0.440 0.852 0.556 CB 1.416 28 residues pruned to eliminate duplicates Z: 21 25.230 2.173 0.659 0.513 0.950 0.500 CB 1.626 21 residues pruned to eliminate duplicates Z: 20 18.810 2.140 0.708 0.403 0.842 0.579 CB 1.553 20 residues pruned to eliminate duplicates Z: 24 30.206 2.233 0.844 0.527 0.957 0.609 CB 1.558 24 residues pruned to eliminate duplicates Z: 17 7.140 1.696 0.155 0.427 0.938 0.562 CB 1.049 17 residues pruned to eliminate duplicates Z: 50 34.860 2.070 0.559 0.569 0.959 0.735 CB 1.505 50 residues pruned to eliminate duplicates Z: 54 33.060 2.074 0.610 0.546 0.925 0.585 CB 1.407 54 residues pruned to eliminate duplicates Z: 16 16.465 2.107 0.545 0.487 0.933 0.467 CB 1.417 16 residues pruned to eliminate duplicates Z: 47 34.420 2.075 0.627 0.600 0.978 0.717 CB 1.397 47 residues pruned to eliminate duplicates Z: 53 35.968 2.072 0.611 0.540 0.942 0.673 CB 1.525 53 residues pruned to eliminate duplicates Z: 49 36.692 2.079 0.616 0.577 1.000 0.729 CB 1.464 49 residues pruned to eliminate duplicates Z: 48 31.967 2.054 0.582 0.544 0.957 0.617 CB 1.435 48 residues pruned to eliminate duplicates Z: 50 33.814 2.057 0.570 0.540 0.980 0.653 CB 1.468 50 residues pruned to eliminate duplicates Z: 69 37.495 2.091 0.586 0.523 0.912 0.647 CB 1.470 69 residues pruned to eliminate duplicates Z: 52 30.266 2.007 0.488 0.540 0.941 0.667 CB 1.450 52 residues pruned to eliminate duplicates Z: 40 32.759 2.112 0.590 0.609 0.974 0.795 CB 1.445 40 residues pruned to eliminate duplicates Z: 39 34.019 2.101 0.653 0.597 0.974 0.763 CB 1.487 39 residues pruned to eliminate duplicates Z: 48 35.700 2.156 0.518 0.577 0.979 0.702 CB 1.509 48 residues pruned to eliminate duplicates Z: 53 39.577 2.108 0.637 0.597 0.962 0.673 CB 1.508 53 residues pruned to eliminate duplicates Z: 40 32.009 2.094 0.633 0.587 0.974 0.667 CB 1.415 40 residues pruned to eliminate duplicates Z: 47 34.055 2.094 0.668 0.577 0.913 0.674 CB 1.461 47 residues pruned to eliminate duplicates Z: 48 36.176 2.076 0.701 0.603 0.936 0.681 CB 1.448 48 residues pruned to eliminate duplicates Z: 53 38.978 2.114 0.715 0.503 0.962 0.596 CB 1.546 53 residues pruned to eliminate duplicates Z: 58 43.335 2.134 0.670 0.569 0.982 0.719 CB 1.534 58 residues pruned to eliminate duplicates Z: 48 32.177 2.031 0.600 0.549 0.957 0.702 CB 1.438 48 residues pruned to eliminate duplicates Z: 40 31.683 2.103 0.621 0.564 0.974 0.769 CB 1.436 40 residues pruned to eliminate duplicates Z: 31 21.362 2.005 0.571 0.478 0.900 0.533 CB 1.407 31 residues pruned to eliminate duplicates Z: 43 31.876 2.151 0.664 0.494 0.929 0.786 CB 1.488 43 residues pruned to eliminate duplicates Z: 49 31.306 2.067 0.518 0.514 0.979 0.625 CB 1.451 49 residues pruned to eliminate duplicates Z: 69 33.919 2.056 0.565 0.490 0.897 0.647 CB 1.439 69 residues pruned to eliminate duplicates Z: 42 28.817 2.087 0.639 0.517 0.927 0.659 CB 1.396 42 residues pruned to eliminate duplicates Z: 47 28.494 2.019 0.513 0.537 0.935 0.652 CB 1.418 47 residues pruned to eliminate duplicates Z: 39 30.510 2.092 0.739 0.556 0.921 0.684 CB 1.398 39 residues pruned to eliminate duplicates Z: 51 33.341 2.103 0.639 0.507 0.920 0.680 CB 1.476 51 residues pruned to eliminate duplicates Z: 80 53.771 2.066 0.734 0.638 0.962 0.785 CB 1.543 80 residues pruned to eliminate duplicates Z: 84 49.985 2.082 0.753 0.587 0.904 0.663 CB 1.531 84 residues pruned to eliminate duplicates Z: 81 50.122 2.114 0.682 0.562 0.975 0.637 CB 1.523 81 residues pruned to eliminate duplicates Z: 76 53.241 2.102 0.790 0.606 0.947 0.680 CB 1.562 76 residues pruned to eliminate duplicates Z: 82 51.083 2.095 0.699 0.561 0.975 0.704 CB 1.540 82 residues pruned to eliminate duplicates Z: 73 46.359 2.093 0.691 0.569 0.972 0.750 CB 1.485 73 residues pruned to eliminate duplicates Z: 47 36.102 2.035 0.564 0.639 0.957 0.804 CB 1.536 60 residues pruned to eliminate duplicates Z: 50 47.093 2.021 0.831 0.687 0.939 0.776 CB 1.632 50 residues pruned to eliminate duplicates Z: 36 42.798 2.078 0.852 0.652 1.000 0.886 CB 1.631 56 residues pruned to eliminate duplicates Z: 44 38.262 2.039 0.849 0.596 0.907 0.721 CB 1.556 44 residues pruned to eliminate duplicates Z: 41 44.735 2.007 0.783 0.684 1.000 0.775 CB 1.669 41 residues pruned to eliminate duplicates Z: 78 52.464 2.080 0.759 0.580 0.987 0.753 CB 1.534 78 residues pruned to eliminate duplicates Z: 41 42.828 2.018 0.873 0.661 0.950 0.725 CB 1.624 41 residues pruned to eliminate duplicates Z: 38 44.634 2.050 0.852 0.688 0.946 0.784 CB 1.719 38 residues pruned to eliminate duplicates Z: 38 45.564 2.067 0.892 0.672 0.973 0.865 CB 1.680 38 residues pruned to eliminate duplicates Z: 37 37.831 2.022 0.778 0.657 0.944 0.667 CB 1.605 37 residues pruned to eliminate duplicates Z: 31 40.820 2.142 0.785 0.632 1.000 0.867 CB 1.721 31 residues pruned to eliminate duplicates Z: 36 40.976 2.072 0.863 0.615 0.971 0.829 CB 1.656 36 residues pruned to eliminate duplicates Z: 42 44.942 2.047 0.840 0.673 0.951 0.683 CB 1.670 42 residues pruned to eliminate duplicates Z: 42 49.574 2.033 0.932 0.681 1.000 0.805 CB 1.670 42 residues pruned to eliminate duplicates Z: 105 56.737 2.058 0.826 0.554 0.933 0.635 CB 1.505 105 residues pruned to eliminate duplicates Z: 38 52.534 2.089 1.041 0.710 0.973 0.892 CB 1.720 39 residues pruned to eliminate duplicates Z: 28 41.639 1.954 1.056 0.884 0.963 0.778 CA 1.497 28 residues pruned to eliminate duplicates Z: 40 49.894 2.064 1.123 0.654 0.923 0.667 CB 1.712 41 residues pruned to eliminate duplicates Z: 28 47.926 1.976 1.129 0.910 0.963 0.889 CA 1.615 28 residues pruned to eliminate duplicates Z: 100 45.779 2.020 0.720 0.513 0.879 0.586 CB 1.487 100 residues pruned to eliminate duplicates Z: 93 54.768 2.069 0.774 0.568 0.935 0.620 CB 1.559 91 residues pruned to eliminate duplicates Z: 27 45.113 1.988 1.037 0.927 0.962 0.846 CA 1.591 27 residues pruned to eliminate duplicates Z: 35 53.190 2.119 1.096 0.738 0.971 0.794 CB 1.709 37 residues pruned to eliminate duplicates Z: 28 51.146 1.998 1.196 0.940 0.963 0.889 CA 1.617 26 residues pruned to eliminate duplicates Z: 28 54.599 2.000 1.260 0.941 0.963 0.778 CB 1.676 28 residues pruned to eliminate duplicates Z: 28 52.764 1.984 1.262 0.931 1.000 0.815 CA 1.582 28 residues pruned to eliminate duplicates Z: 27 49.783 2.004 1.234 0.907 0.962 0.769 CB 1.612 27 residues pruned to eliminate duplicates Z: 90 49.394 2.019 0.877 0.545 0.921 0.573 CB 1.435 90 residues pruned to eliminate duplicates Z: 101 56.261 2.065 0.861 0.574 0.930 0.670 CB 1.466 101 residues pruned to eliminate duplicates Z: 39 45.415 2.021 1.143 0.653 0.947 0.500 CB 1.557 39 residues pruned to eliminate duplicates Z: 91 54.313 2.080 0.833 0.576 0.956 0.600 CB 1.460 91 residues pruned to eliminate duplicates Z: 42 48.149 1.994 1.129 0.679 0.927 0.585 CB 1.621 42 residues pruned to eliminate duplicates Z: 83 44.311 2.014 0.803 0.514 0.890 0.610 CB 1.493 83 residues pruned to eliminate duplicates Z: 8 3.478 1.310 0.369 0.544 0.714 0.571 CB 0.983 Z: 8 4.599 1.306 0.484 0.745 0.857 0.429 O 0.841 13 residues pruned to eliminate duplicates Z: 8 5.062 1.300 0.543 0.726 1.000 0.571 O 0.778 8 residues pruned to eliminate duplicates Z: 8 4.686 1.301 0.400 0.710 1.000 0.571 O 0.804 8 residues pruned to eliminate duplicates Z: 8 4.814 1.405 0.516 0.466 0.857 0.429 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 7.711 1.361 0.558 0.851 1.000 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 10 5.357 1.178 0.470 0.871 1.000 0.778 O 0.752 8 residues pruned to eliminate duplicates Z: 11 7.922 1.254 0.507 0.883 1.000 0.900 CB 0.958 11 residues pruned to eliminate duplicates Z: 20 23.817 2.178 0.857 0.502 0.947 0.684 CB 1.422 20 residues pruned to eliminate duplicates Z: 20 26.090 2.223 0.731 0.439 1.000 0.526 CB 1.658 20 residues pruned to eliminate duplicates Z: 26 23.301 2.002 0.723 0.450 0.920 0.480 CB 1.545 26 residues pruned to eliminate duplicates Z: 22 24.990 2.182 0.697 0.471 0.952 0.810 CB 1.593 22 residues pruned to eliminate duplicates Z: 23 24.051 2.192 0.670 0.442 0.909 0.591 CB 1.635 23 residues pruned to eliminate duplicates Z: 20 25.244 2.284 0.801 0.451 0.947 0.526 CB 1.563 20 residues pruned to eliminate duplicates Z: 21 25.555 2.219 0.658 0.468 1.000 0.800 CB 1.606 21 residues pruned to eliminate duplicates Z: 19 25.509 2.294 0.723 0.383 1.000 0.667 CB 1.722 19 residues pruned to eliminate duplicates Z: 16 17.338 2.035 0.783 0.474 0.800 0.667 N 1.584 16 residues pruned to eliminate duplicates Z: 22 21.034 2.127 0.722 0.454 0.905 0.619 CB 1.452 22 residues pruned to eliminate duplicates Z: 28 19.167 1.984 0.666 0.397 0.852 0.519 CB 1.460 28 residues pruned to eliminate duplicates Z: 20 23.145 2.221 0.635 0.434 1.000 0.789 CB 1.567 20 residues pruned to eliminate duplicates Z: 24 21.787 2.084 0.760 0.402 0.913 0.652 CB 1.505 24 residues pruned to eliminate duplicates Z: 19 24.586 2.226 0.669 0.443 1.000 0.667 CB 1.655 19 residues pruned to eliminate duplicates Z: 45 40.024 2.133 0.872 0.631 0.864 0.636 CB 1.547 45 residues pruned to eliminate duplicates Z: 22 25.055 2.162 0.910 0.453 0.905 0.524 CB 1.535 22 residues pruned to eliminate duplicates Z: 27 23.195 1.939 1.133 0.399 0.846 0.692 CB 1.446 27 residues pruned to eliminate duplicates Z: 35 32.149 2.234 0.869 0.507 0.912 0.676 CB 1.438 35 residues pruned to eliminate duplicates Z: 41 46.723 2.234 0.890 0.654 0.950 0.675 CB 1.595 41 residues pruned to eliminate duplicates Z: 53 40.379 2.180 0.703 0.627 0.904 0.673 CB 1.481 53 residues pruned to eliminate duplicates Z: 55 53.018 2.235 0.961 0.622 0.963 0.704 CB 1.524 55 residues pruned to eliminate duplicates Z: 19 30.297 2.334 0.832 0.570 1.000 0.778 CB 1.561 19 residues pruned to eliminate duplicates Z: 15 17.919 2.143 0.909 0.561 0.786 0.643 CB 1.404 15 residues pruned to eliminate duplicates Z: 41 42.577 2.208 0.742 0.641 0.950 0.675 CB 1.614 41 residues pruned to eliminate duplicates Z: 13 26.624 2.286 0.968 0.679 0.917 0.667 CB 1.581 13 residues pruned to eliminate duplicates Z: 55 52.490 2.249 0.880 0.586 0.981 0.667 CB 1.585 55 residues pruned to eliminate duplicates Z: 9 17.525 1.901 0.746 0.843 1.000 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 39 39.985 2.258 0.835 0.621 0.868 0.658 CB 1.608 39 residues pruned to eliminate duplicates Z: 12 20.972 2.010 0.787 0.704 0.909 0.545 CA 1.608 12 residues pruned to eliminate duplicates Z: 41 42.463 2.196 0.904 0.616 0.925 0.675 CB 1.555 41 residues pruned to eliminate duplicates Z: 18 27.576 2.325 0.891 0.543 0.941 0.765 CB 1.550 18 residues pruned to eliminate duplicates Z: 41 41.839 2.175 0.970 0.683 0.850 0.600 CB 1.536 41 residues pruned to eliminate duplicates Z: 39 43.791 2.263 0.877 0.636 0.921 0.658 CB 1.599 39 residues pruned to eliminate duplicates Z: 41 43.383 2.195 0.921 0.673 0.875 0.700 CB 1.585 41 residues pruned to eliminate duplicates Z: 38 44.056 2.243 0.831 0.635 0.946 0.622 CB 1.642 38 residues pruned to eliminate duplicates Z: 55 47.085 2.227 0.822 0.581 0.926 0.667 CB 1.578 55 residues pruned to eliminate duplicates Z: 40 40.614 2.165 0.835 0.590 0.949 0.590 CB 1.583 40 residues pruned to eliminate duplicates Z: 38 42.647 2.226 0.900 0.691 0.892 0.676 CB 1.560 38 residues pruned to eliminate duplicates Z: 38 48.286 2.253 0.994 0.667 0.946 0.703 CB 1.601 38 residues pruned to eliminate duplicates Z: 21 40.855 2.237 0.860 0.845 1.000 0.900 CB 1.633 21 residues pruned to eliminate duplicates Z: 38 49.621 2.243 1.035 0.653 0.973 0.649 CB 1.593 38 residues pruned to eliminate duplicates Z: 37 38.809 2.168 0.992 0.585 0.917 0.611 CB 1.506 37 residues pruned to eliminate duplicates Z: 37 49.249 2.253 1.068 0.683 0.944 0.583 CB 1.577 37 residues pruned to eliminate duplicates Z: 37 52.757 2.284 1.131 0.706 0.944 0.611 CB 1.587 38 residues pruned to eliminate duplicates Z: 24 40.027 2.039 1.204 0.876 0.913 0.652 CB 1.477 24 residues pruned to eliminate duplicates Z: 39 46.893 2.290 0.999 0.660 0.921 0.632 CB 1.555 39 residues pruned to eliminate duplicates Z: 52 46.436 2.194 0.976 0.567 0.922 0.529 CB 1.526 52 residues pruned to eliminate duplicates Z: 39 50.767 2.271 1.027 0.668 0.974 0.737 CB 1.573 39 residues pruned to eliminate duplicates Z: 38 46.625 2.241 0.984 0.717 0.973 0.649 CB 1.456 38 residues pruned to eliminate duplicates Z: 38 48.206 2.237 1.094 0.678 0.919 0.595 CB 1.563 38 residues pruned to eliminate duplicates Z: 34 45.244 2.208 1.153 0.734 0.879 0.758 CB 1.528 34 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 14 B: 14 C: 147 D: 13 E: 52 CC for partial structure against native data = 42.31 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.667, Connect. = 0.723 for dens.mod. cycle 1 = 0.298, Contrast = 0.765, Connect. = 0.752 for dens.mod. cycle 2 = 0.298, Contrast = 0.889, Connect. = 0.776 for dens.mod. cycle 3 = 0.298, Contrast = 0.901, Connect. = 0.777 for dens.mod. cycle 4 = 0.298, Contrast = 0.909, Connect. = 0.779 for dens.mod. cycle 5 = 0.298, Contrast = 0.905, Connect. = 0.780 for dens.mod. cycle 6 = 0.298, Contrast = 0.906, Connect. = 0.781 for dens.mod. cycle 7 = 0.298, Contrast = 0.901, Connect. = 0.782 for dens.mod. cycle 8 = 0.298, Contrast = 0.899, Connect. = 0.782 for dens.mod. cycle 9 = 0.298, Contrast = 0.895, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1366 peaks > 0.5 sigma used to seed fragment search Space for about 530 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 40.779 2.177 0.930 0.851 0.895 0.737 CB 1.843 B: 23 33.701 2.028 0.725 0.828 0.955 0.818 CB 1.620 23 residues pruned to eliminate duplicates C: 20 39.760 2.163 0.637 0.925 1.000 0.842 CA 1.808 20 residues pruned to eliminate duplicates D: 21 33.238 2.111 0.514 0.884 0.950 0.850 CA 1.768 21 residues pruned to eliminate duplicates E: 56 51.934 2.191 0.912 0.614 0.945 0.764 CB 1.588 19 residues pruned to eliminate duplicates F: 14 19.894 1.838 0.855 0.802 0.923 0.615 CB 1.347 G: 28 38.851 1.953 0.962 0.894 0.963 0.667 CB 1.455 H: 23 41.208 2.096 1.048 0.940 1.000 0.682 CB 1.421 I: 8 5.721 1.587 0.467 0.669 0.714 0.571 CB 1.112 8 residues pruned to eliminate duplicates J: 19 40.839 2.205 0.773 0.919 0.944 0.833 CB 1.838 19 residues pruned to eliminate duplicates K: 24 35.761 2.035 0.763 0.855 0.913 0.739 CB 1.680 24 residues pruned to eliminate duplicates L: 54 46.791 2.216 0.793 0.634 0.906 0.774 CB 1.576 56 residues pruned to eliminate duplicates M: 53 36.607 2.080 0.707 0.526 0.962 0.692 CB 1.449 6 residues pruned to eliminate duplicates N: 56 37.588 1.962 0.619 0.626 0.927 0.818 CB 1.527 28 residues pruned to eliminate duplicates O: 23 42.608 2.170 1.022 0.932 0.955 0.818 CB 1.515 22 residues pruned to eliminate duplicates P: 7 5.810 1.725 0.200 0.661 1.000 0.667 CB 0.987 7 residues pruned to eliminate duplicates Q: 22 23.101 2.055 0.884 0.464 0.905 0.667 CB 1.492 22 residues pruned to eliminate duplicates R: 29 41.818 1.952 0.898 0.928 1.000 0.857 CA 1.494 30 residues pruned to eliminate duplicates S: 7 8.813 2.046 1.127 0.571 0.667 0.667 CB 1.158 T: 22 42.181 2.142 1.001 0.946 1.000 0.810 CB 1.485 22 residues pruned to eliminate duplicates U: 47 32.791 2.101 0.632 0.534 0.957 0.717 CB 1.426 47 residues pruned to eliminate duplicates V: 38 43.976 2.247 0.779 0.695 0.946 0.784 CB 1.600 38 residues pruned to eliminate duplicates W: 36 44.995 2.223 1.059 0.508 1.000 0.714 CB 1.649 36 residues pruned to eliminate duplicates X: 22 42.331 2.126 1.271 0.947 1.000 0.762 CB 1.323 22 residues pruned to eliminate duplicates Y: 23 45.377 2.153 1.215 0.932 0.955 0.864 CB 1.485 24 residues pruned to eliminate duplicates Z: 60 36.985 2.112 0.654 0.517 0.898 0.712 CB 1.508 60 residues pruned to eliminate duplicates Z: 12 30.042 2.148 0.915 0.821 1.000 0.818 CA 1.668 13 residues pruned to eliminate duplicates Z: 28 45.708 1.985 0.954 0.916 1.000 0.815 CA 1.601 28 residues pruned to eliminate duplicates Z: 28 48.826 2.007 1.016 0.918 1.000 0.926 CA 1.638 28 residues pruned to eliminate duplicates Z: 23 18.017 2.044 0.620 0.371 0.864 0.455 CB 1.542 23 residues pruned to eliminate duplicates Z: 28 45.175 1.974 0.952 0.924 0.963 0.815 CA 1.645 28 residues pruned to eliminate duplicates Z: 15 12.745 1.897 0.449 0.531 0.786 0.786 CB 1.530 15 residues pruned to eliminate duplicates Z: 19 44.414 2.239 0.774 0.903 1.000 0.889 CB 1.879 21 residues pruned to eliminate duplicates Z: 12 22.888 2.003 0.744 0.738 1.000 0.545 N 1.595 12 residues pruned to eliminate duplicates Z: 12 18.142 1.828 0.849 0.685 0.909 0.545 CA 1.503 12 residues pruned to eliminate duplicates Z: 22 42.071 2.213 1.119 0.936 1.000 0.810 CB 1.363 22 residues pruned to eliminate duplicates Z: 7 12.821 1.876 0.547 0.730 1.000 0.833 N 1.467 7 residues pruned to eliminate duplicates Z: 27 47.747 2.043 1.020 0.922 0.962 0.923 CA 1.659 28 residues pruned to eliminate duplicates Z: 23 42.967 2.122 1.349 0.951 1.000 0.864 CB 1.267 23 residues pruned to eliminate duplicates Z: 28 42.500 2.009 0.752 0.917 1.000 0.926 CA 1.640 27 residues pruned to eliminate duplicates Z: 9 18.110 2.115 0.631 0.747 0.875 0.625 CB 1.701 9 residues pruned to eliminate duplicates Z: 49 33.877 2.029 0.596 0.554 0.938 0.708 CB 1.528 49 residues pruned to eliminate duplicates Z: 53 43.914 1.996 0.691 0.663 0.962 0.692 CB 1.613 58 residues pruned to eliminate duplicates Z: 22 38.340 2.058 0.847 0.903 1.000 0.857 CB 1.568 20 residues pruned to eliminate duplicates Z: 28 46.920 1.992 0.997 0.926 0.963 0.815 CB 1.653 28 residues pruned to eliminate duplicates Z: 30 42.015 1.942 0.777 0.887 0.966 0.897 CB 1.688 31 residues pruned to eliminate duplicates Z: 23 32.014 2.046 0.755 0.826 0.864 0.727 CB 1.661 23 residues pruned to eliminate duplicates Z: 22 45.697 2.168 1.204 0.938 1.000 0.762 CB 1.451 22 residues pruned to eliminate duplicates Z: 28 44.829 1.986 0.913 0.933 0.963 0.852 CB 1.646 28 residues pruned to eliminate duplicates Z: 28 48.525 1.998 1.117 0.925 0.963 0.741 CB 1.609 28 residues pruned to eliminate duplicates Z: 29 42.863 1.966 0.886 0.915 0.964 0.821 CB 1.600 29 residues pruned to eliminate duplicates Z: 29 51.375 1.998 1.079 0.933 1.000 0.857 CB 1.632 29 residues pruned to eliminate duplicates Z: 6 5.508 1.937 0.035 0.665 1.000 0.800 CB 1.055 6 residues pruned to eliminate duplicates Z: 8 3.957 2.035 -0.181 0.497 0.714 0.571 CB 1.260 Z: 102 53.298 2.037 0.786 0.579 0.901 0.762 CB 1.500 106 residues pruned to eliminate duplicates Z: 17 13.945 1.873 0.656 0.403 0.812 0.562 CB 1.532 17 residues pruned to eliminate duplicates Z: 26 26.589 2.158 0.775 0.480 0.960 0.640 CB 1.476 26 residues pruned to eliminate duplicates Z: 28 46.925 1.993 1.057 0.913 0.963 0.778 CA 1.619 28 residues pruned to eliminate duplicates Z: 11 17.045 2.114 0.462 0.803 0.900 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 24 42.110 2.043 1.244 0.924 1.000 0.696 CB 1.345 24 residues pruned to eliminate duplicates Z: 20 39.004 2.197 0.818 0.852 0.947 0.737 CB 1.750 20 residues pruned to eliminate duplicates Z: 22 27.310 2.134 0.755 0.630 0.952 0.762 CB 1.479 22 residues pruned to eliminate duplicates Z: 53 39.458 1.987 0.742 0.598 0.942 0.731 CB 1.528 53 residues pruned to eliminate duplicates Z: 10 16.136 1.917 0.513 0.882 0.889 0.778 CA 1.511 10 residues pruned to eliminate duplicates Z: 7 6.554 1.918 0.112 0.619 0.833 0.833 CB 1.346 Z: 22 37.219 2.068 0.709 0.893 1.000 0.810 CB 1.650 22 residues pruned to eliminate duplicates Z: 29 48.642 1.978 1.011 0.933 1.000 0.786 CA 1.613 29 residues pruned to eliminate duplicates Z: 12 8.677 1.934 0.844 0.447 0.636 0.455 CB 1.218 Z: 28 47.032 1.994 0.992 0.928 0.963 0.889 CA 1.658 27 residues pruned to eliminate duplicates Z: 53 36.903 2.080 0.753 0.520 0.962 0.692 CB 1.431 53 residues pruned to eliminate duplicates Z: 95 56.872 2.112 0.725 0.596 0.936 0.755 CB 1.569 95 residues pruned to eliminate duplicates Z: 10 5.336 1.722 0.257 0.568 0.889 0.667 CB 0.866 Z: 15 17.328 1.784 0.571 0.721 0.929 0.429 N 1.457 14 residues pruned to eliminate duplicates Z: 10 18.364 1.994 0.455 0.910 1.000 0.889 CA 1.497 10 residues pruned to eliminate duplicates Z: 26 49.122 2.035 1.098 0.930 0.960 0.640 CB 1.676 26 residues pruned to eliminate duplicates Z: 6 4.085 1.742 0.257 0.582 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 6 12.322 1.913 0.571 0.636 1.000 1.000 CA 1.614 Z: 15 10.038 1.869 0.659 0.377 0.714 0.500 CB 1.381 Z: 16 8.847 1.867 0.515 0.473 0.933 0.600 CB 0.889 Z: 22 39.346 2.151 1.223 0.929 0.952 0.571 CB 1.319 22 residues pruned to eliminate duplicates Z: 11 12.569 1.681 0.311 0.865 1.000 0.800 CB 1.322 Z: 13 8.811 1.842 0.334 0.443 0.917 0.500 CB 1.198 13 residues pruned to eliminate duplicates Z: 8 13.331 1.936 0.503 0.713 1.000 0.714 N 1.428 9 residues pruned to eliminate duplicates Z: 50 34.091 2.056 0.683 0.523 0.939 0.653 CB 1.465 50 residues pruned to eliminate duplicates Z: 9 3.415 1.610 0.542 0.398 0.750 0.625 CB 0.722 Z: 11 22.673 1.817 1.432 0.799 0.900 0.500 CB 1.388 11 residues pruned to eliminate duplicates Z: 18 26.984 1.826 0.946 0.800 0.941 0.765 N 1.506 18 residues pruned to eliminate duplicates Z: 10 15.950 1.780 0.787 0.902 0.889 0.889 CA 1.342 10 residues pruned to eliminate duplicates Z: 50 48.019 2.057 0.761 0.704 0.959 0.837 CB 1.640 50 residues pruned to eliminate duplicates Z: 17 22.154 2.180 0.734 0.502 0.938 0.625 CB 1.559 17 residues pruned to eliminate duplicates Z: 11 10.648 1.854 0.796 0.583 0.900 0.600 CB 1.038 11 residues pruned to eliminate duplicates Z: 49 33.271 1.998 0.595 0.561 0.938 0.708 CB 1.515 49 residues pruned to eliminate duplicates Z: 9 16.896 1.833 0.790 0.813 1.000 0.750 N 1.386 9 residues pruned to eliminate duplicates Z: 52 40.515 1.986 0.770 0.632 0.941 0.706 CB 1.515 52 residues pruned to eliminate duplicates Z: 52 38.505 2.103 0.604 0.565 0.961 0.725 CB 1.562 52 residues pruned to eliminate duplicates Z: 52 37.366 2.095 0.661 0.551 0.961 0.686 CB 1.489 52 residues pruned to eliminate duplicates Z: 8 4.801 1.699 0.341 0.497 0.714 0.571 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 4.936 1.300 0.785 0.803 1.000 0.667 CB 0.666 Z: 11 11.327 1.806 0.533 0.784 0.900 0.500 CB 1.119 11 residues pruned to eliminate duplicates Z: 28 49.623 1.986 1.123 0.941 0.963 0.852 CA 1.632 28 residues pruned to eliminate duplicates Z: 11 8.738 1.787 0.834 0.623 0.600 0.400 N 1.251 11 residues pruned to eliminate duplicates Z: 32 30.944 2.059 1.019 0.754 0.903 0.710 CB 1.181 32 residues pruned to eliminate duplicates Z: 6 5.870 1.418 0.918 0.622 1.000 0.600 N 0.860 Z: 9 4.996 1.753 0.281 0.310 0.750 0.375 CB 1.296 Z: 10 12.779 1.951 0.854 0.486 0.889 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 24 35.991 2.000 0.937 0.894 0.957 0.739 CB 1.452 24 residues pruned to eliminate duplicates Z: 7 9.382 1.790 0.619 0.781 0.833 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 15 27.152 2.202 0.638 0.923 1.000 0.929 CB 1.414 15 residues pruned to eliminate duplicates Z: 10 16.162 1.756 0.560 0.864 1.000 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 48 32.289 2.077 0.617 0.530 0.936 0.638 CB 1.454 48 residues pruned to eliminate duplicates Z: 13 13.298 1.727 0.909 0.372 0.917 0.417 N 1.458 6 residues pruned to eliminate duplicates Z: 20 38.036 2.189 0.632 0.920 0.947 0.895 CB 1.815 20 residues pruned to eliminate duplicates Z: 12 12.776 2.042 0.479 0.458 0.818 0.455 CB 1.627 12 residues pruned to eliminate duplicates Z: 16 10.128 1.858 0.595 0.516 0.933 0.600 CB 0.931 16 residues pruned to eliminate duplicates Z: 48 32.684 2.011 0.668 0.571 0.872 0.766 CB 1.522 48 residues pruned to eliminate duplicates Z: 23 34.353 2.128 0.645 0.909 1.000 0.909 CB 1.485 23 residues pruned to eliminate duplicates Z: 70 38.162 2.085 0.900 0.550 0.884 0.565 CB 1.249 70 residues pruned to eliminate duplicates Z: 13 2.527 1.755 0.180 0.301 0.750 0.500 CB 0.587 Z: 50 35.040 2.060 0.589 0.555 0.980 0.714 CB 1.480 50 residues pruned to eliminate duplicates Z: 21 17.103 2.190 0.477 0.468 0.850 0.600 CB 1.438 21 residues pruned to eliminate duplicates Z: 24 39.575 2.012 1.337 0.944 0.957 0.739 CB 1.271 24 residues pruned to eliminate duplicates Z: 7 13.353 1.769 0.875 0.625 1.000 0.667 CB 1.460 9 residues pruned to eliminate duplicates Z: 12 7.274 1.711 0.419 0.549 0.818 0.545 N 1.052 Z: 12 11.355 1.669 0.258 0.866 0.909 0.818 CB 1.314 12 residues pruned to eliminate duplicates Z: 12 10.573 1.645 0.315 0.881 0.818 0.727 CB 1.304 12 residues pruned to eliminate duplicates Z: 28 49.715 2.020 1.069 0.944 0.963 0.889 CB 1.646 28 residues pruned to eliminate duplicates Z: 15 11.439 1.861 0.479 0.612 0.929 0.714 CB 1.076 14 residues pruned to eliminate duplicates Z: 28 46.900 1.951 0.999 0.929 1.000 0.704 CB 1.620 28 residues pruned to eliminate duplicates Z: 24 21.068 2.138 0.691 0.477 0.913 0.609 CB 1.363 24 residues pruned to eliminate duplicates Z: 20 15.988 2.051 0.654 0.382 0.947 0.684 CB 1.294 20 residues pruned to eliminate duplicates Z: 92 55.962 2.092 0.720 0.603 0.956 0.692 CB 1.546 92 residues pruned to eliminate duplicates Z: 7 4.945 1.840 0.945 0.720 0.833 0.500 CB 0.555 Z: 23 33.172 2.088 1.097 0.899 0.955 0.682 CB 1.210 23 residues pruned to eliminate duplicates Z: 30 33.769 2.091 1.117 0.693 0.862 0.621 CB 1.378 30 residues pruned to eliminate duplicates Z: 13 7.756 1.697 0.747 0.391 0.833 0.500 CB 1.018 Z: 8 5.340 1.885 -0.114 0.498 0.857 0.571 CB 1.412 Z: 13 11.973 1.956 0.622 0.650 0.750 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 14 11.893 1.842 0.575 0.474 0.846 0.692 CB 1.379 14 residues pruned to eliminate duplicates Z: 21 40.026 2.156 0.671 0.905 1.000 0.900 CB 1.769 21 residues pruned to eliminate duplicates Z: 23 47.084 2.160 1.307 0.932 1.000 0.864 CB 1.407 23 residues pruned to eliminate duplicates 6 1.589 1.469 0.690 0.100 0.400 0.000 CB 1.192 ? 6 0.522 1.323 0.134 0.436 0.600 0.400 N 0.277 ? Z: 10 5.068 1.826 0.426 0.323 0.667 0.444 CB 1.183 Z: 8 5.276 1.637 0.583 0.371 0.857 0.286 CB 1.031 7 residues pruned to eliminate duplicates Z: 22 40.113 2.058 0.857 0.892 1.000 0.667 CB 1.646 22 residues pruned to eliminate duplicates Z: 7 4.687 1.693 0.308 0.590 0.667 0.667 CB 1.189 Z: 10 11.989 2.187 0.771 0.344 0.778 0.667 CB 1.572 10 residues pruned to eliminate duplicates Z: 23 39.421 2.142 0.940 0.896 0.955 0.818 CB 1.518 23 residues pruned to eliminate duplicates Z: 8 4.645 1.690 0.497 0.559 0.714 0.571 CB 0.917 Z: 14 9.971 1.804 0.516 0.418 0.923 0.538 CB 1.194 14 residues pruned to eliminate duplicates Z: 16 27.126 2.207 1.006 0.583 0.933 0.667 CB 1.564 16 residues pruned to eliminate duplicates Z: 47 42.003 2.046 0.706 0.646 0.957 0.739 CB 1.620 47 residues pruned to eliminate duplicates Z: 8 8.263 2.128 0.066 0.795 0.714 0.571 CB 1.489 8 residues pruned to eliminate duplicates Z: 27 55.120 2.030 1.280 0.931 0.962 0.731 CB 1.697 28 residues pruned to eliminate duplicates Z: 23 38.309 2.054 1.097 0.912 1.000 0.864 CB 1.343 23 residues pruned to eliminate duplicates Z: 61 37.115 2.090 0.651 0.513 0.917 0.633 CB 1.495 63 residues pruned to eliminate duplicates Z: 100 56.848 2.035 0.753 0.600 0.960 0.697 CB 1.517 100 residues pruned to eliminate duplicates Z: 33 33.381 2.078 1.144 0.712 0.938 0.469 CB 1.166 33 residues pruned to eliminate duplicates Z: 23 39.076 2.101 1.081 0.944 1.000 0.682 CB 1.320 23 residues pruned to eliminate duplicates Z: 12 11.370 1.615 0.512 0.866 0.909 0.727 CB 1.131 12 residues pruned to eliminate duplicates Z: 53 38.939 2.112 0.658 0.569 0.962 0.769 CB 1.501 53 residues pruned to eliminate duplicates Z: 8 10.245 1.732 0.878 0.734 0.714 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 7 4.722 1.704 0.395 0.466 0.667 0.500 N 1.259 7 residues pruned to eliminate duplicates Z: 17 18.878 2.184 0.575 0.480 0.938 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 8 2.612 1.790 0.129 0.522 0.857 0.714 CB 0.558 Z: 23 33.195 2.122 0.628 0.892 1.000 0.864 CB 1.471 23 residues pruned to eliminate duplicates Z: 21 17.237 2.101 0.701 0.407 0.900 0.400 CB 1.320 21 residues pruned to eliminate duplicates Z: 15 14.491 2.096 0.491 0.429 0.857 0.571 CB 1.556 15 residues pruned to eliminate duplicates Z: 6 2.736 1.625 0.338 0.459 0.800 0.800 CB 0.733 Z: 11 3.867 1.751 -0.063 0.517 0.900 0.600 CB 0.814 11 residues pruned to eliminate duplicates Z: 25 34.587 1.920 0.827 0.876 1.000 0.833 CB 1.463 25 residues pruned to eliminate duplicates Z: 18 23.304 2.189 0.614 0.527 1.000 0.647 CB 1.558 18 residues pruned to eliminate duplicates Z: 54 38.195 2.071 0.794 0.510 0.943 0.679 CB 1.482 54 residues pruned to eliminate duplicates Z: 10 9.217 1.691 0.279 0.800 0.889 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 26 27.699 2.095 0.827 0.482 0.920 0.640 CB 1.603 81 residues pruned to eliminate duplicates Z: 35 24.373 2.059 0.776 0.426 0.882 0.559 CB 1.399 35 residues pruned to eliminate duplicates Z: 22 33.413 1.990 0.886 0.811 0.952 0.810 CB 1.556 Z: 6 3.971 1.816 0.596 0.413 0.800 0.400 CB 0.839 6 residues pruned to eliminate duplicates Z: 14 4.414 1.792 0.152 0.381 0.923 0.462 CB 0.730 Z: 10 13.492 1.938 0.833 0.678 0.778 0.778 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 4.074 1.281 0.330 0.467 0.900 0.600 CB 0.869 Z: 47 43.034 2.055 0.633 0.688 0.957 0.783 CB 1.665 47 residues pruned to eliminate duplicates Z: 9 12.796 1.959 0.991 0.681 0.875 0.875 CB 1.123 Z: 19 29.751 2.106 0.557 0.773 1.000 0.778 CA 1.679 20 residues pruned to eliminate duplicates Z: 23 37.087 2.112 0.746 0.936 1.000 0.955 CB 1.493 23 residues pruned to eliminate duplicates Z: 52 36.007 2.092 0.690 0.555 0.902 0.745 CB 1.499 52 residues pruned to eliminate duplicates Z: 49 33.162 2.029 0.639 0.560 0.938 0.708 CB 1.449 49 residues pruned to eliminate duplicates Z: 9 11.557 1.794 0.158 0.754 1.000 0.875 CA 1.569 7 residues pruned to eliminate duplicates Z: 15 8.270 1.832 0.814 0.333 0.786 0.571 CB 1.016 Z: 6 3.059 1.631 0.102 0.597 0.800 0.600 CB 0.868 6 residues pruned to eliminate duplicates Z: 8 4.698 1.933 0.895 0.709 0.857 0.714 CB 0.468 Z: 16 9.576 1.764 0.466 0.320 0.800 0.467 CB 1.457 Z: 42 28.919 1.986 0.936 0.666 0.829 0.659 CB 1.214 58 residues pruned to eliminate duplicates Z: 8 12.659 1.625 0.709 0.774 1.000 0.714 N 1.352 8 residues pruned to eliminate duplicates Z: 7 8.955 1.482 0.708 0.866 1.000 1.000 CB 1.057 7 residues pruned to eliminate duplicates Z: 6 7.307 1.847 0.716 0.453 1.000 0.400 CB 1.081 6 residues pruned to eliminate duplicates Z: 13 8.933 1.886 0.320 0.428 0.750 0.417 CB 1.489 Z: 27 41.546 1.986 0.874 0.942 0.962 0.923 CA 1.579 27 residues pruned to eliminate duplicates Z: 39 40.209 2.171 0.953 0.573 0.895 0.632 CB 1.603 21 residues pruned to eliminate duplicates Z: 10 7.300 1.548 0.639 0.639 0.889 0.556 CB 0.947 Z: 48 33.310 2.078 0.695 0.537 0.936 0.596 CB 1.421 48 residues pruned to eliminate duplicates Z: 7 3.998 1.917 0.321 0.268 0.833 0.500 CB 1.007 6 1.947 1.512 0.541 0.298 0.800 0.600 CB 0.585 ? Z: 11 4.721 1.473 0.510 0.374 0.800 0.400 N 0.960 Z: 12 20.663 1.847 0.982 0.669 1.000 0.727 CB 1.455 12 residues pruned to eliminate duplicates Z: 11 19.482 2.110 0.799 0.565 1.000 0.900 CB 1.524 15 residues pruned to eliminate duplicates Z: 7 4.501 1.545 0.399 0.498 0.833 0.333 N 1.023 Z: 7 5.875 1.743 0.669 0.729 0.833 0.667 CB 0.805 Z: 8 6.587 1.916 1.002 0.843 0.857 0.571 CB 0.564 Z: 11 6.039 1.632 0.601 0.253 0.800 0.200 N 1.213 Z: 18 11.933 1.687 0.503 0.445 0.882 0.588 CB 1.368 18 residues pruned to eliminate duplicates Z: 11 8.510 1.663 0.531 0.790 0.800 0.400 CB 1.025 11 residues pruned to eliminate duplicates Z: 20 4.399 1.779 0.258 0.613 0.895 0.632 CB 0.453 15 residues pruned to eliminate duplicates Z: 11 12.553 1.667 0.320 0.872 1.000 0.900 CB 1.315 11 residues pruned to eliminate duplicates Z: 11 6.672 1.553 0.685 0.429 0.800 0.600 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 4.874 1.951 0.099 0.781 0.800 0.600 CB 0.991 7 residues pruned to eliminate duplicates Z: 21 46.410 2.139 1.111 0.902 0.950 0.750 CA 1.726 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 13.169 1.910 0.732 0.495 0.929 0.571 CB 1.151 15 residues pruned to eliminate duplicates Z: 8 8.776 1.934 0.765 0.416 0.857 0.857 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 10.846 1.908 0.776 0.441 0.857 0.571 CB 1.500 8 residues pruned to eliminate duplicates Z: 9 5.088 1.778 0.678 0.342 0.750 0.375 CB 0.955 9 residues pruned to eliminate duplicates Z: 16 9.454 1.772 0.518 0.432 0.933 0.667 CB 1.043 16 residues pruned to eliminate duplicates Z: 12 9.154 1.682 0.466 0.556 0.909 0.636 CB 1.166 12 residues pruned to eliminate duplicates Z: 16 11.082 1.832 0.615 0.535 0.867 0.733 CB 1.077 16 residues pruned to eliminate duplicates Z: 14 14.189 1.902 0.394 0.651 1.000 0.769 CB 1.289 14 residues pruned to eliminate duplicates Z: 15 6.125 1.878 0.284 0.378 0.857 0.429 CB 0.902 15 residues pruned to eliminate duplicates Z: 15 11.463 1.923 0.603 0.459 0.929 0.571 CB 1.117 15 residues pruned to eliminate duplicates Z: 10 8.894 1.883 0.875 0.554 0.778 0.667 CB 1.025 9 residues pruned to eliminate duplicates Z: 6 4.554 1.382 0.628 0.547 1.000 0.800 CB 0.864 7 residues pruned to eliminate duplicates Z: 13 13.140 1.671 0.526 0.711 0.917 0.500 CB 1.340 13 residues pruned to eliminate duplicates Z: 11 9.197 1.615 0.272 0.721 0.900 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 14 11.577 1.638 0.362 0.773 0.923 0.462 CB 1.224 14 residues pruned to eliminate duplicates Z: 12 10.583 1.757 0.348 0.712 0.818 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 12.363 1.786 0.377 0.670 1.000 0.444 CB 1.432 10 residues pruned to eliminate duplicates Z: 12 11.308 1.671 0.432 0.665 0.909 0.545 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 14.702 1.744 0.511 0.777 1.000 0.636 CB 1.317 12 residues pruned to eliminate duplicates Z: 13 14.280 1.660 0.644 0.774 0.917 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 11 11.425 1.737 0.677 0.699 0.800 0.600 CB 1.292 11 residues pruned to eliminate duplicates Z: 13 11.001 1.658 0.435 0.764 0.833 0.667 CB 1.267 13 residues pruned to eliminate duplicates Z: 13 13.898 1.623 0.706 0.798 1.000 0.667 CB 1.117 13 residues pruned to eliminate duplicates Z: 22 35.632 2.135 0.758 0.942 1.000 0.952 CB 1.436 22 residues pruned to eliminate duplicates Z: 24 34.281 2.152 0.758 0.843 0.957 0.696 CB 1.470 24 residues pruned to eliminate duplicates Z: 33 27.256 2.063 0.679 0.704 0.906 0.688 CB 1.274 33 residues pruned to eliminate duplicates Z: 30 32.136 2.161 0.765 0.759 0.931 0.828 CB 1.334 23 residues pruned to eliminate duplicates Z: 22 43.911 2.162 1.029 0.909 1.000 0.810 CB 1.550 22 residues pruned to eliminate duplicates Z: 35 29.756 2.037 0.846 0.687 0.853 0.735 CB 1.341 35 residues pruned to eliminate duplicates Z: 32 32.827 2.130 0.764 0.706 0.903 0.613 CB 1.440 32 residues pruned to eliminate duplicates Z: 23 39.093 2.223 1.015 0.886 1.000 0.818 CB 1.342 23 residues pruned to eliminate duplicates Z: 41 36.490 2.043 0.824 0.687 0.925 0.700 CB 1.410 43 residues pruned to eliminate duplicates Z: 23 42.215 2.172 1.048 0.920 1.000 0.682 CB 1.425 23 residues pruned to eliminate duplicates Z: 24 36.231 2.164 1.126 0.815 0.957 0.609 CB 1.306 24 residues pruned to eliminate duplicates Z: 23 35.658 2.168 1.001 0.860 0.909 0.727 CB 1.417 23 residues pruned to eliminate duplicates Z: 32 35.911 2.151 0.951 0.733 0.968 0.774 CB 1.288 32 residues pruned to eliminate duplicates Z: 23 39.652 2.163 1.059 0.845 0.955 0.636 CB 1.478 23 residues pruned to eliminate duplicates Z: 22 42.070 2.232 1.142 0.904 0.952 0.714 CB 1.436 22 residues pruned to eliminate duplicates Z: 26 34.872 2.147 1.148 0.714 0.920 0.640 CB 1.354 26 residues pruned to eliminate duplicates Z: 29 37.556 2.182 1.061 0.763 0.929 0.786 CB 1.345 29 residues pruned to eliminate duplicates Z: 33 33.054 2.090 1.098 0.683 0.875 0.625 CB 1.288 33 residues pruned to eliminate duplicates Z: 32 36.385 2.125 1.003 0.738 0.968 0.774 CB 1.282 32 residues pruned to eliminate duplicates Z: 30 39.994 2.191 1.090 0.754 0.966 0.828 CB 1.339 30 residues pruned to eliminate duplicates Z: 30 37.830 2.173 1.136 0.776 0.931 0.793 CB 1.274 30 residues pruned to eliminate duplicates Z: 32 37.394 2.121 1.137 0.761 0.903 0.677 CB 1.301 32 residues pruned to eliminate duplicates Z: 32 38.214 2.150 1.220 0.760 0.903 0.645 CB 1.263 32 residues pruned to eliminate duplicates Z: 33 34.728 2.118 1.014 0.742 0.969 0.719 CB 1.196 33 residues pruned to eliminate duplicates Z: 40 35.719 2.100 0.909 0.685 0.897 0.641 CB 1.341 40 residues pruned to eliminate duplicates Z: 37 34.917 2.098 0.757 0.701 0.972 0.750 CB 1.352 37 residues pruned to eliminate duplicates Z: 33 38.047 2.105 0.956 0.730 1.000 0.719 CB 1.328 33 residues pruned to eliminate duplicates Z: 31 39.823 2.167 1.074 0.779 0.967 0.733 CB 1.309 31 residues pruned to eliminate duplicates Z: 20 12.539 1.947 0.407 0.454 0.789 0.474 CB 1.394 20 residues pruned to eliminate duplicates Z: 43 35.038 2.063 0.961 0.661 0.905 0.667 CB 1.272 43 residues pruned to eliminate duplicates Z: 21 12.873 1.937 0.567 0.402 0.750 0.500 CB 1.402 21 residues pruned to eliminate duplicates Z: 47 30.583 1.998 0.917 0.617 0.870 0.478 CB 1.212 47 residues pruned to eliminate duplicates Z: 10 7.660 1.933 0.313 0.575 0.778 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 10 7.741 1.931 0.308 0.528 0.889 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 41 32.869 2.061 0.927 0.693 0.875 0.750 CB 1.254 41 residues pruned to eliminate duplicates Z: 10 9.228 1.931 0.531 0.584 0.778 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 19 8.040 1.877 0.474 0.383 0.722 0.556 CB 1.073 27 residues pruned to eliminate duplicates Z: 11 7.753 1.894 0.304 0.524 0.800 0.500 CB 1.212 11 residues pruned to eliminate duplicates Z: 12 9.653 1.937 0.487 0.431 0.818 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 21 18.853 2.090 0.745 0.541 0.750 0.600 CB 1.481 21 residues pruned to eliminate duplicates Z: 31 23.779 2.058 0.757 0.471 0.833 0.433 CB 1.483 31 residues pruned to eliminate duplicates Z: 46 27.712 2.006 0.652 0.517 0.867 0.578 CB 1.415 46 residues pruned to eliminate duplicates Z: 23 25.488 2.029 0.773 0.543 0.909 0.591 CB 1.593 23 residues pruned to eliminate duplicates Z: 21 19.026 2.055 0.932 0.487 0.750 0.550 CB 1.448 21 residues pruned to eliminate duplicates Z: 92 46.154 1.998 0.641 0.551 0.912 0.648 CB 1.539 92 residues pruned to eliminate duplicates Z: 28 23.913 2.129 0.803 0.487 0.852 0.593 CB 1.426 28 residues pruned to eliminate duplicates Z: 29 18.860 2.103 0.586 0.346 0.857 0.536 CB 1.474 40 residues pruned to eliminate duplicates Z: 13 16.961 2.144 0.610 0.545 0.833 0.333 CA 1.629 13 residues pruned to eliminate duplicates Z: 15 18.753 2.232 0.790 0.465 0.786 0.571 CB 1.654 15 residues pruned to eliminate duplicates Z: 14 19.398 2.231 0.882 0.436 0.846 0.692 CB 1.618 14 residues pruned to eliminate duplicates Z: 19 18.879 2.199 0.647 0.509 0.778 0.500 CB 1.566 19 residues pruned to eliminate duplicates Z: 23 17.505 2.039 0.770 0.383 0.864 0.591 CB 1.356 23 residues pruned to eliminate duplicates Z: 21 19.182 2.235 0.467 0.485 0.900 0.600 CB 1.476 21 residues pruned to eliminate duplicates Z: 13 20.879 2.245 0.929 0.473 0.833 0.500 CB 1.717 13 residues pruned to eliminate duplicates Z: 33 25.815 2.093 0.720 0.473 0.844 0.531 CB 1.544 33 residues pruned to eliminate duplicates Z: 34 21.883 2.070 0.629 0.453 0.788 0.515 CB 1.505 34 residues pruned to eliminate duplicates Z: 60 40.872 2.144 0.852 0.624 0.864 0.644 CB 1.379 60 residues pruned to eliminate duplicates Z: 15 20.997 2.235 0.804 0.455 0.929 0.714 CB 1.570 15 residues pruned to eliminate duplicates Z: 97 53.739 2.091 0.619 0.600 0.938 0.729 CB 1.571 97 residues pruned to eliminate duplicates Z: 21 17.217 2.099 0.706 0.371 0.900 0.650 CB 1.372 21 residues pruned to eliminate duplicates Z: 53 35.157 2.074 0.606 0.525 0.942 0.635 CB 1.516 53 residues pruned to eliminate duplicates Z: 58 36.981 2.034 0.678 0.600 0.930 0.737 CB 1.402 58 residues pruned to eliminate duplicates Z: 58 36.179 2.073 0.675 0.569 0.930 0.702 CB 1.388 58 residues pruned to eliminate duplicates Z: 47 34.952 2.069 0.586 0.592 0.978 0.761 CB 1.470 47 residues pruned to eliminate duplicates Z: 64 40.332 2.067 0.658 0.552 0.952 0.667 CB 1.479 64 residues pruned to eliminate duplicates Z: 52 43.300 2.134 0.751 0.596 0.980 0.804 CB 1.510 52 residues pruned to eliminate duplicates Z: 73 42.334 2.086 0.683 0.528 0.944 0.653 CB 1.463 73 residues pruned to eliminate duplicates Z: 52 37.876 2.112 0.584 0.564 0.961 0.745 CB 1.550 52 residues pruned to eliminate duplicates Z: 53 36.750 2.097 0.666 0.544 0.942 0.692 CB 1.483 53 residues pruned to eliminate duplicates Z: 52 34.737 2.099 0.588 0.533 0.922 0.725 CB 1.532 52 residues pruned to eliminate duplicates Z: 51 39.695 2.142 0.698 0.563 0.980 0.780 CB 1.482 51 residues pruned to eliminate duplicates Z: 63 37.933 2.102 0.609 0.536 0.935 0.645 CB 1.470 63 residues pruned to eliminate duplicates Z: 53 35.382 2.096 0.641 0.494 0.962 0.712 CB 1.494 53 residues pruned to eliminate duplicates Z: 50 35.796 2.022 0.728 0.576 0.918 0.776 CB 1.481 50 residues pruned to eliminate duplicates Z: 42 36.586 2.167 0.650 0.600 0.951 0.756 CB 1.527 42 residues pruned to eliminate duplicates Z: 95 54.583 2.082 0.686 0.591 0.947 0.734 CB 1.553 95 residues pruned to eliminate duplicates Z: 52 41.060 2.122 0.738 0.560 0.980 0.725 CB 1.501 52 residues pruned to eliminate duplicates Z: 25 34.932 2.121 0.837 0.647 1.000 0.875 CB 1.595 25 residues pruned to eliminate duplicates Z: 50 33.405 2.093 0.722 0.547 0.878 0.633 CB 1.441 50 residues pruned to eliminate duplicates Z: 55 35.753 2.120 0.632 0.523 0.926 0.611 CB 1.485 55 residues pruned to eliminate duplicates Z: 34 33.358 2.082 0.736 0.612 0.939 0.758 CB 1.538 34 residues pruned to eliminate duplicates Z: 36 29.071 2.074 0.650 0.556 0.971 0.686 CB 1.400 36 residues pruned to eliminate duplicates Z: 53 36.906 2.101 0.711 0.488 0.962 0.654 CB 1.499 53 residues pruned to eliminate duplicates Z: 55 37.039 2.067 0.665 0.520 0.963 0.722 CB 1.491 55 residues pruned to eliminate duplicates Z: 50 36.330 2.070 0.689 0.535 0.959 0.714 CB 1.495 50 residues pruned to eliminate duplicates Z: 52 35.616 2.105 0.735 0.450 0.961 0.647 CB 1.497 52 residues pruned to eliminate duplicates Z: 47 35.870 2.144 0.755 0.542 0.935 0.717 CB 1.443 47 residues pruned to eliminate duplicates Z: 92 49.613 2.065 0.579 0.577 0.967 0.736 CB 1.532 92 residues pruned to eliminate duplicates Z: 50 35.997 2.084 0.712 0.505 0.980 0.673 CB 1.464 50 residues pruned to eliminate duplicates Z: 52 31.769 2.090 0.623 0.436 0.922 0.529 CB 1.520 52 residues pruned to eliminate duplicates Z: 100 54.314 2.011 0.724 0.606 0.949 0.707 CB 1.498 100 residues pruned to eliminate duplicates Z: 49 36.833 2.083 0.753 0.574 0.958 0.708 CB 1.414 49 residues pruned to eliminate duplicates Z: 52 33.766 2.034 0.732 0.493 0.941 0.608 CB 1.436 52 residues pruned to eliminate duplicates Z: 101 53.216 2.066 0.627 0.583 0.950 0.710 CB 1.539 101 residues pruned to eliminate duplicates Z: 50 33.204 2.090 0.603 0.502 0.959 0.633 CB 1.474 50 residues pruned to eliminate duplicates Z: 87 39.457 2.070 0.581 0.508 0.884 0.593 CB 1.460 87 residues pruned to eliminate duplicates Z: 96 53.978 2.080 0.718 0.592 0.916 0.716 CB 1.549 96 residues pruned to eliminate duplicates Z: 60 37.760 2.092 0.654 0.536 0.949 0.712 CB 1.445 60 residues pruned to eliminate duplicates Z: 96 54.532 2.113 0.694 0.602 0.926 0.716 CB 1.531 96 residues pruned to eliminate duplicates Z: 9 9.238 1.887 0.270 0.589 1.000 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 52 38.104 1.968 0.765 0.616 0.882 0.608 CB 1.560 52 residues pruned to eliminate duplicates Z: 13 7.186 1.850 0.710 0.312 0.750 0.417 CB 1.076 13 residues pruned to eliminate duplicates Z: 12 9.597 1.825 0.732 0.347 0.727 0.455 CB 1.487 12 residues pruned to eliminate duplicates Z: 12 11.490 1.894 0.571 0.432 0.818 0.364 CB 1.528 12 residues pruned to eliminate duplicates Z: 50 45.721 2.036 0.759 0.628 0.980 0.714 CB 1.650 50 residues pruned to eliminate duplicates Z: 50 44.949 2.044 0.788 0.647 0.939 0.857 CB 1.631 50 residues pruned to eliminate duplicates Z: 26 17.438 1.976 0.554 0.370 0.880 0.640 CB 1.482 26 residues pruned to eliminate duplicates Z: 46 41.392 2.090 0.713 0.634 0.933 0.778 CB 1.628 46 residues pruned to eliminate duplicates Z: 48 43.255 2.058 0.843 0.617 0.936 0.681 CB 1.591 48 residues pruned to eliminate duplicates Z: 34 41.137 2.149 0.770 0.692 0.939 0.818 CB 1.681 34 residues pruned to eliminate duplicates Z: 37 42.661 2.112 0.817 0.667 0.944 0.750 CB 1.682 37 residues pruned to eliminate duplicates Z: 48 38.924 1.962 0.756 0.693 0.872 0.809 CB 1.584 48 residues pruned to eliminate duplicates Z: 55 42.297 1.988 0.612 0.684 0.963 0.796 CB 1.575 55 residues pruned to eliminate duplicates Z: 38 44.468 2.090 0.775 0.729 0.946 0.919 CB 1.696 38 residues pruned to eliminate duplicates Z: 38 41.763 2.045 0.717 0.724 1.000 0.865 CB 1.597 38 residues pruned to eliminate duplicates Z: 42 40.514 2.065 0.633 0.692 0.976 0.829 CB 1.614 42 residues pruned to eliminate duplicates Z: 35 39.942 2.169 0.838 0.597 0.912 0.765 CB 1.718 35 residues pruned to eliminate duplicates Z: 34 38.888 2.096 0.833 0.636 0.939 0.636 CB 1.652 34 residues pruned to eliminate duplicates Z: 36 38.520 2.094 0.663 0.658 0.971 0.829 CB 1.663 36 residues pruned to eliminate duplicates Z: 42 46.148 2.099 0.765 0.710 0.951 0.902 CB 1.690 42 residues pruned to eliminate duplicates Z: 43 40.224 2.036 0.686 0.684 0.929 0.857 CB 1.645 43 residues pruned to eliminate duplicates Z: 71 41.295 1.993 0.698 0.539 0.914 0.686 CB 1.536 71 residues pruned to eliminate duplicates Z: 38 40.372 2.132 0.806 0.662 0.919 0.703 CB 1.614 38 residues pruned to eliminate duplicates Z: 39 46.922 2.140 0.851 0.692 0.947 0.763 CB 1.701 39 residues pruned to eliminate duplicates Z: 48 41.799 1.970 0.865 0.665 0.915 0.660 CB 1.556 48 residues pruned to eliminate duplicates Z: 82 51.190 2.054 0.770 0.590 0.963 0.753 CB 1.491 82 residues pruned to eliminate duplicates Z: 32 45.995 2.099 1.041 0.680 0.935 0.774 CB 1.747 32 residues pruned to eliminate duplicates Z: 46 43.837 2.001 0.997 0.671 0.911 0.644 CB 1.533 46 residues pruned to eliminate duplicates Z: 39 38.384 2.084 0.884 0.623 0.921 0.579 CB 1.534 39 residues pruned to eliminate duplicates Z: 37 41.249 2.029 1.012 0.632 0.917 0.611 CB 1.623 37 residues pruned to eliminate duplicates Z: 42 48.054 2.090 0.952 0.701 0.927 0.756 CB 1.654 42 residues pruned to eliminate duplicates Z: 50 46.905 2.050 0.987 0.634 0.939 0.694 CB 1.546 50 residues pruned to eliminate duplicates Z: 42 50.229 2.029 1.058 0.680 0.976 0.854 CB 1.631 42 residues pruned to eliminate duplicates Z: 31 49.603 2.161 0.987 0.697 1.000 0.700 CB 1.761 31 residues pruned to eliminate duplicates Z: 41 47.091 2.028 1.070 0.692 0.950 0.675 CB 1.566 41 residues pruned to eliminate duplicates Z: 39 49.672 2.120 1.020 0.667 0.974 0.789 CB 1.656 39 residues pruned to eliminate duplicates Z: 38 51.547 2.069 1.104 0.717 0.973 0.757 CB 1.644 38 residues pruned to eliminate duplicates Z: 35 56.834 2.150 1.109 0.757 1.000 0.882 CB 1.711 35 residues pruned to eliminate duplicates Z: 38 44.898 2.046 0.982 0.698 0.919 0.703 CB 1.653 38 residues pruned to eliminate duplicates Z: 41 47.632 2.024 1.044 0.646 0.950 0.800 CB 1.673 41 residues pruned to eliminate duplicates Z: 45 48.362 1.984 1.063 0.670 0.977 0.750 CB 1.557 40 residues pruned to eliminate duplicates Z: 28 57.424 2.019 1.313 0.925 1.000 0.741 CB 1.661 28 residues pruned to eliminate duplicates Z: 41 31.977 1.932 0.866 0.534 0.900 0.675 CB 1.507 41 residues pruned to eliminate duplicates Z: 8 4.983 1.414 0.619 0.676 1.000 0.714 CB 0.699 10 residues pruned to eliminate duplicates Z: 9 5.272 1.385 0.600 0.794 0.750 0.375 CB 0.867 9 residues pruned to eliminate duplicates Z: 8 4.721 1.333 0.455 0.680 1.000 0.429 O 0.780 8 residues pruned to eliminate duplicates Z: 8 7.101 1.388 0.761 0.838 1.000 0.571 CB 0.820 6 residues pruned to eliminate duplicates Z: 10 6.628 1.270 0.606 0.912 1.000 1.000 CB 0.767 9 residues pruned to eliminate duplicates Z: 11 6.305 1.227 0.623 0.891 1.000 0.900 CB 0.720 10 residues pruned to eliminate duplicates Z: 9 4.990 1.317 0.571 0.861 1.000 0.625 CB 0.626 9 residues pruned to eliminate duplicates Z: 21 21.675 2.053 0.783 0.507 0.900 0.600 CB 1.461 6 residues pruned to eliminate duplicates Z: 8 5.700 1.637 0.472 0.590 0.857 0.571 CB 0.957 9 residues pruned to eliminate duplicates Z: 6 5.260 1.917 0.657 0.254 0.800 0.000 N 1.228 Z: 7 6.032 1.635 1.016 0.399 0.667 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 19 23.218 2.183 0.687 0.451 1.000 0.556 CB 1.563 25 residues pruned to eliminate duplicates Z: 7 10.039 1.747 0.911 0.535 1.000 1.000 N 1.187 7 residues pruned to eliminate duplicates Z: 18 21.020 2.029 0.708 0.476 1.000 0.765 CB 1.507 18 residues pruned to eliminate duplicates Z: 10 7.674 1.655 0.643 0.711 0.889 0.444 CB 0.874 10 residues pruned to eliminate duplicates Z: 20 27.086 2.232 0.831 0.479 0.947 0.684 CB 1.639 21 residues pruned to eliminate duplicates Z: 8 10.161 2.050 0.708 0.383 0.857 0.429 CA 1.449 8 residues pruned to eliminate duplicates Z: 54 49.366 2.239 0.844 0.630 0.906 0.717 CB 1.605 52 residues pruned to eliminate duplicates Z: 6 4.328 1.351 1.286 0.418 0.800 0.600 N 0.854 6 residues pruned to eliminate duplicates Z: 37 36.792 2.186 0.972 0.501 0.917 0.639 CB 1.551 37 residues pruned to eliminate duplicates Z: 6 8.770 1.750 1.129 0.369 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 55 52.519 2.247 0.879 0.604 0.963 0.741 CB 1.592 55 residues pruned to eliminate duplicates Z: 6 11.887 1.935 1.028 0.616 1.000 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 55 51.084 2.224 0.851 0.621 0.926 0.741 CB 1.627 55 residues pruned to eliminate duplicates Z: 38 43.330 2.248 0.763 0.663 0.946 0.730 CB 1.634 38 residues pruned to eliminate duplicates Z: 56 51.271 2.215 0.895 0.611 0.927 0.727 CB 1.598 56 residues pruned to eliminate duplicates Z: 19 33.120 2.224 1.141 0.514 1.000 0.500 CB 1.617 19 residues pruned to eliminate duplicates Z: 37 41.059 2.183 0.793 0.664 0.944 0.694 CB 1.590 37 residues pruned to eliminate duplicates Z: 55 49.004 2.213 0.921 0.610 0.907 0.667 CB 1.557 55 residues pruned to eliminate duplicates Z: 47 42.804 2.156 0.864 0.606 0.935 0.630 CB 1.519 46 residues pruned to eliminate duplicates Z: 10 18.390 1.978 0.812 0.687 1.000 0.667 N 1.441 10 residues pruned to eliminate duplicates Z: 31 21.416 1.968 0.963 0.408 0.767 0.567 CB 1.454 31 residues pruned to eliminate duplicates Z: 39 41.995 2.237 0.780 0.659 0.921 0.684 CB 1.603 39 residues pruned to eliminate duplicates Z: 54 54.643 2.249 0.954 0.617 0.962 0.642 CB 1.588 54 residues pruned to eliminate duplicates Z: 29 23.954 2.046 0.994 0.429 0.821 0.393 CB 1.455 29 residues pruned to eliminate duplicates Z: 57 50.131 2.199 0.875 0.576 0.946 0.589 CB 1.595 57 residues pruned to eliminate duplicates Z: 45 47.882 2.225 0.950 0.643 0.909 0.636 CB 1.601 45 residues pruned to eliminate duplicates Z: 39 46.178 2.243 0.929 0.655 0.947 0.632 CB 1.582 39 residues pruned to eliminate duplicates Z: 41 49.615 2.239 0.885 0.653 0.975 0.675 CB 1.654 41 residues pruned to eliminate duplicates Z: 38 51.099 2.275 1.016 0.663 0.973 0.595 CB 1.618 38 residues pruned to eliminate duplicates Z: 56 47.672 2.182 0.928 0.584 0.927 0.673 CB 1.520 56 residues pruned to eliminate duplicates Z: 43 42.954 2.179 0.869 0.607 0.929 0.619 CB 1.583 43 residues pruned to eliminate duplicates Z: 38 52.254 2.289 1.049 0.685 0.946 0.757 CB 1.634 39 residues pruned to eliminate duplicates Z: 21 36.285 2.132 0.787 0.857 0.900 0.750 CB 1.743 21 residues pruned to eliminate duplicates Z: 23 30.968 2.147 0.693 0.744 0.955 0.727 CB 1.530 23 residues pruned to eliminate duplicates Z: 37 53.739 2.283 1.012 0.720 0.944 0.778 CB 1.692 37 residues pruned to eliminate duplicates Z: 21 41.130 2.166 0.840 0.873 0.950 0.750 CB 1.769 21 residues pruned to eliminate duplicates Z: 36 42.822 2.251 0.862 0.632 0.943 0.686 CB 1.618 36 residues pruned to eliminate duplicates Z: 37 50.066 2.243 1.029 0.643 0.972 0.667 CB 1.650 37 residues pruned to eliminate duplicates Z: 37 42.120 2.182 0.948 0.621 0.972 0.639 CB 1.515 37 residues pruned to eliminate duplicates Z: 44 47.643 2.190 0.958 0.620 0.930 0.628 CB 1.626 44 residues pruned to eliminate duplicates Z: 23 36.712 2.168 1.000 0.740 0.909 0.682 CB 1.602 23 residues pruned to eliminate duplicates Z: 40 47.958 2.249 0.989 0.642 0.923 0.692 CB 1.628 40 residues pruned to eliminate duplicates Z: 37 40.839 2.178 1.016 0.647 0.889 0.583 CB 1.521 37 residues pruned to eliminate duplicates Z: 55 54.918 2.225 0.993 0.596 0.963 0.648 CB 1.596 55 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 15 B: 13 C: 148 D: 13 E: 54 CC for partial structure against native data = 42.46 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.298, Contrast = 0.669, Connect. = 0.725 for dens.mod. cycle 1 = 0.298, Contrast = 0.765, Connect. = 0.752 for dens.mod. cycle 2 = 0.299, Contrast = 0.888, Connect. = 0.775 for dens.mod. cycle 3 = 0.298, Contrast = 0.901, Connect. = 0.778 for dens.mod. cycle 4 = 0.299, Contrast = 0.909, Connect. = 0.780 for dens.mod. cycle 5 = 0.299, Contrast = 0.908, Connect. = 0.781 for dens.mod. cycle 6 = 0.299, Contrast = 0.908, Connect. = 0.782 for dens.mod. cycle 7 = 0.299, Contrast = 0.905, Connect. = 0.782 for dens.mod. cycle 8 = 0.299, Contrast = 0.903, Connect. = 0.783 for dens.mod. cycle 9 = 0.299, Contrast = 0.899, Connect. = 0.783 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.33 - 4.19 - 3.64 - 3.30 - 3.06 - 2.87 - 2.72 - 2.60 - 2.50 - 2.41 0.751 0.791 0.746 0.768 0.752 0.733 0.699 0.660 0.635 0.595 0.846 0.906 0.864 0.898 0.897 0.867 0.823 0.781 0.750 0.703 N 2003 1992 2004 1970 1981 2038 2034 1974 1945 1953 Estimated mean FOM = 0.713 Pseudo-free CC = 73.32 % Best trace (cycle 1 with CC 43.14%) was saved as ./1zbt-2.4-parrot-noncs/1zbt-2.4-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.2 - FFTs and peak-searches 7.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 364.8 - Tripeptide search 5594.9 - Chain tracing 0.0 - NCS analysis 12.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:18:45 Total time: 5984.07 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 100.21 Used memory is bytes: 10801136