++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:41:56 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: ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.ins Phases from ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phi Native data from ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.hkl Listing output to ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.lst Phases output to ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phs Poly-Ala trace output to ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 2 1 Allowed origin shift code: 2 21417 Reflections read from file ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phi 21417 Reflections read from file ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.hkl 21417 Unique data, highest resolution = 1.814 Angstroms Anisotropic scaling: intensities multiplied by 0.000235h^2 +0.000195k^2 +0.000205l^2 +0.000000kl +0.000873hl +0.000000hk 705 Reflections with d > 2.014 and 0 in range 2.014 > d > 1.814 added Density sharpening factor set to 1.03 Fourier grid = 128 x 128 x 54 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.760 = 0.297, Contrast = 0.100, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.235, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.429, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1491 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 33.461 2.011 1.150 0.929 1.000 0.941 CB 1.314 B: 17 30.914 2.067 0.995 0.941 1.000 0.875 CB 1.301 17 residues pruned to eliminate duplicates C: 18 36.699 1.977 1.415 0.925 0.941 0.647 CB 1.390 D: 19 35.235 1.890 1.139 0.938 1.000 0.722 CB 1.429 19 residues pruned to eliminate duplicates E: 22 29.624 1.899 0.904 0.827 0.952 0.810 CA 1.414 21 residues pruned to eliminate duplicates F: 17 34.484 2.032 1.190 0.926 1.000 0.688 CB 1.359 16 residues pruned to eliminate duplicates G: 19 36.839 1.915 1.226 0.927 1.000 0.722 CA 1.427 19 residues pruned to eliminate duplicates H: 16 30.840 1.916 1.372 0.921 0.933 0.800 CB 1.321 16 residues pruned to eliminate duplicates I: 18 26.101 1.995 0.727 0.819 0.941 0.588 CB 1.479 J: 15 30.953 1.964 1.144 0.919 0.929 0.929 CA 1.491 16 residues pruned to eliminate duplicates K: 15 22.127 1.953 0.619 0.885 1.000 0.857 CB 1.350 L: 13 28.347 1.992 0.900 0.922 1.000 0.833 CB 1.520 12 residues pruned to eliminate duplicates M: 18 26.448 2.010 0.842 0.944 1.000 1.000 CB 1.200 18 residues pruned to eliminate duplicates N: 17 22.081 1.962 0.885 0.780 0.875 0.625 CB 1.332 17 residues pruned to eliminate duplicates O: 12 20.533 1.956 0.736 0.884 1.000 0.727 CB 1.318 12 residues pruned to eliminate duplicates P: 18 34.422 1.968 1.131 0.935 1.000 1.000 CA 1.387 18 residues pruned to eliminate duplicates Q: 17 31.145 1.985 0.955 0.940 1.000 0.875 CB 1.393 17 residues pruned to eliminate duplicates R: 16 32.539 2.061 1.238 0.940 1.000 1.000 CB 1.265 16 residues pruned to eliminate duplicates S: 19 29.671 1.906 0.849 0.931 1.000 0.667 CA 1.387 19 residues pruned to eliminate duplicates T: 12 14.014 1.680 0.649 0.791 0.909 0.636 CB 1.300 U: 10 21.029 1.992 0.978 0.908 0.889 0.778 CA 1.422 10 residues pruned to eliminate duplicates V: 6 7.149 1.940 0.388 0.602 1.000 1.000 CB 1.078 W: 14 24.101 1.966 0.795 0.858 0.923 0.769 CA 1.511 14 residues pruned to eliminate duplicates X: 9 16.475 1.966 0.714 0.827 0.875 0.500 CA 1.489 9 residues pruned to eliminate duplicates Y: 8 4.251 1.523 0.517 0.418 0.714 0.429 CB 1.061 Z: 56 28.787 1.853 0.673 0.540 0.891 0.600 CB 1.352 30 residues pruned to eliminate duplicates Z: 6 13.815 2.075 0.856 0.680 1.000 0.800 CB 1.360 6 residues pruned to eliminate duplicates Z: 13 17.298 1.754 0.730 0.813 1.000 0.583 CB 1.253 Z: 15 11.456 1.849 0.789 0.360 0.857 0.643 CA 1.256 Z: 21 11.755 1.690 0.437 0.399 0.900 0.350 CB 1.337 21 residues pruned to eliminate duplicates Z: 21 10.631 1.765 0.555 0.416 0.900 0.500 CB 1.050 21 residues pruned to eliminate duplicates Z: 22 18.364 1.899 0.894 0.422 0.952 0.667 CB 1.270 8 residues pruned to eliminate duplicates Z: 18 15.532 1.583 0.819 0.763 0.824 0.529 CA 1.258 16 residues pruned to eliminate duplicates Z: 11 5.738 1.730 0.589 0.400 0.800 0.600 CB 0.917 5 residues pruned to eliminate duplicates Z: 7 7.497 1.906 0.124 0.574 1.000 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 17 33.136 2.069 1.186 0.951 1.000 1.000 CB 1.263 17 residues pruned to eliminate duplicates Z: 27 14.558 1.724 0.908 0.371 0.769 0.500 CA 1.296 33 residues pruned to eliminate duplicates Z: 18 33.918 1.926 1.043 0.928 1.000 0.529 CA 1.464 18 residues pruned to eliminate duplicates Z: 17 30.019 2.009 1.070 0.930 0.938 0.875 CB 1.346 17 residues pruned to eliminate duplicates Z: 19 29.498 1.982 0.927 0.933 1.000 0.889 CB 1.270 19 residues pruned to eliminate duplicates Z: 9 10.928 1.770 0.903 0.518 0.875 0.500 CB 1.287 Z: 18 40.134 1.983 1.342 0.943 1.000 0.824 CA 1.452 18 residues pruned to eliminate duplicates Z: 18 29.175 2.032 0.973 0.937 1.000 0.882 CB 1.228 18 residues pruned to eliminate duplicates Z: 21 21.186 1.798 0.698 0.654 1.000 0.600 CA 1.345 22 residues pruned to eliminate duplicates Z: 18 34.395 1.994 1.042 0.922 1.000 0.647 CA 1.441 18 residues pruned to eliminate duplicates Z: 18 30.570 2.009 0.795 0.825 1.000 0.824 CB 1.552 18 residues pruned to eliminate duplicates Z: 18 31.408 2.013 0.818 0.858 1.000 0.882 CB 1.533 18 residues pruned to eliminate duplicates Z: 16 24.785 2.026 0.690 0.919 1.000 1.000 CB 1.317 16 residues pruned to eliminate duplicates Z: 19 29.499 1.963 0.867 0.839 1.000 0.833 CB 1.418 19 residues pruned to eliminate duplicates Z: 18 39.202 1.954 1.325 0.949 1.000 0.824 CA 1.444 18 residues pruned to eliminate duplicates Z: 29 19.291 1.906 0.606 0.441 0.929 0.607 CB 1.363 29 residues pruned to eliminate duplicates Z: 11 19.450 1.909 0.619 0.810 1.000 0.700 CB 1.520 11 residues pruned to eliminate duplicates Z: 14 18.954 1.792 0.749 0.809 1.000 0.692 CB 1.281 15 residues pruned to eliminate duplicates Z: 23 14.740 1.771 0.522 0.632 0.864 0.545 CB 1.192 14 residues pruned to eliminate duplicates Z: 19 30.523 1.962 0.866 0.809 1.000 0.778 CB 1.502 19 residues pruned to eliminate duplicates Z: 17 9.606 1.833 0.556 0.338 0.938 0.438 CB 1.072 17 residues pruned to eliminate duplicates Z: 13 14.698 1.725 0.860 0.747 0.833 0.583 CA 1.273 13 residues pruned to eliminate duplicates Z: 14 17.000 1.730 0.823 0.790 0.846 0.615 CB 1.370 14 residues pruned to eliminate duplicates Z: 18 31.375 1.989 0.966 0.808 1.000 0.529 CB 1.489 18 residues pruned to eliminate duplicates Z: 14 11.916 1.769 0.428 0.813 0.923 0.385 CB 1.080 14 residues pruned to eliminate duplicates Z: 16 31.897 2.059 1.047 0.941 1.000 0.867 CB 1.356 16 residues pruned to eliminate duplicates Z: 14 13.874 1.837 0.403 0.819 0.846 0.615 CB 1.337 14 residues pruned to eliminate duplicates Z: 16 29.351 1.977 0.988 0.885 1.000 0.933 CB 1.392 16 residues pruned to eliminate duplicates Z: 9 8.202 1.741 0.260 0.519 0.875 0.500 C 1.483 9 residues pruned to eliminate duplicates Z: 8 7.268 1.606 0.441 0.592 0.857 0.714 CA 1.268 8 residues pruned to eliminate duplicates Z: 6 6.508 1.412 1.174 0.779 1.000 1.000 CA 0.741 Z: 35 29.474 1.945 0.823 0.578 0.941 0.647 CB 1.405 36 residues pruned to eliminate duplicates Z: 19 34.432 1.921 1.046 0.943 1.000 1.000 CB 1.430 19 residues pruned to eliminate duplicates Z: 15 23.280 1.985 0.781 0.888 0.929 0.857 CA 1.365 15 residues pruned to eliminate duplicates Z: 35 34.235 2.007 0.912 0.624 0.971 0.706 CB 1.403 34 residues pruned to eliminate duplicates Z: 32 20.157 1.818 0.837 0.488 0.871 0.613 CA 1.259 33 residues pruned to eliminate duplicates Z: 17 24.268 1.903 0.733 0.837 1.000 0.562 CB 1.377 16 residues pruned to eliminate duplicates Z: 9 12.158 1.814 0.948 0.721 0.750 0.500 CB 1.328 9 residues pruned to eliminate duplicates Z: 21 16.237 1.944 0.763 0.469 0.900 0.650 CB 1.215 21 residues pruned to eliminate duplicates Z: 19 39.374 1.911 1.318 0.944 1.000 0.722 CA 1.451 19 residues pruned to eliminate duplicates Z: 13 29.617 2.002 0.987 0.942 1.000 1.000 CA 1.491 13 residues pruned to eliminate duplicates Z: 13 20.084 1.855 0.691 0.803 1.000 0.667 CA 1.419 13 residues pruned to eliminate duplicates Z: 19 28.586 1.955 0.928 0.795 1.000 0.722 CB 1.380 19 residues pruned to eliminate duplicates Z: 10 8.728 1.842 0.564 0.466 0.889 0.556 CB 1.176 6 residues pruned to eliminate duplicates Z: 14 9.331 1.809 0.504 0.496 0.846 0.538 CA 1.129 14 residues pruned to eliminate duplicates Z: 17 30.620 2.042 0.972 0.951 1.000 0.750 CB 1.310 17 residues pruned to eliminate duplicates Z: 37 24.184 1.895 0.607 0.528 0.972 0.667 CB 1.325 37 residues pruned to eliminate duplicates Z: 7 10.779 1.697 0.355 0.843 1.000 0.833 CA 1.426 7 residues pruned to eliminate duplicates Z: 19 23.836 1.934 0.877 0.764 0.889 0.611 CB 1.378 19 residues pruned to eliminate duplicates Z: 61 36.821 1.922 0.760 0.632 0.967 0.650 CB 1.285 82 residues pruned to eliminate duplicates Z: 7 11.130 1.708 0.819 0.716 0.833 0.833 N 1.443 7 residues pruned to eliminate duplicates Z: 16 30.523 2.062 1.072 0.933 1.000 0.933 CB 1.287 16 residues pruned to eliminate duplicates Z: 16 24.937 1.904 0.894 0.938 0.933 0.800 CB 1.330 16 residues pruned to eliminate duplicates Z: 17 31.933 1.958 1.039 0.874 1.000 0.625 CB 1.456 17 residues pruned to eliminate duplicates Z: 12 16.550 1.831 0.647 0.805 1.000 0.455 CB 1.268 Z: 13 13.614 1.817 0.294 0.792 0.917 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 19 25.348 1.950 0.696 0.795 1.000 0.778 CB 1.395 19 residues pruned to eliminate duplicates Z: 10 6.683 1.695 0.411 0.364 0.889 0.444 N 1.214 10 residues pruned to eliminate duplicates Z: 16 29.530 1.988 1.008 0.875 0.933 0.733 CB 1.488 16 residues pruned to eliminate duplicates Z: 9 3.924 1.555 0.372 0.519 1.000 0.625 CB 0.638 Z: 8 2.990 1.420 0.186 0.542 0.857 0.571 CB 0.751 8 residues pruned to eliminate duplicates Z: 16 26.927 1.930 0.843 0.863 1.000 0.667 CA 1.434 16 residues pruned to eliminate duplicates Z: 35 25.286 1.981 0.630 0.594 0.941 0.706 CB 1.304 35 residues pruned to eliminate duplicates 6 1.850 1.650 -0.014 0.292 0.600 0.400 CB 1.070 ? Z: 23 13.037 1.732 0.570 0.351 0.909 0.500 CA 1.320 15 residues pruned to eliminate duplicates Z: 18 30.599 1.898 1.061 0.928 1.000 0.765 CB 1.328 18 residues pruned to eliminate duplicates Z: 13 18.582 1.874 0.640 0.808 0.917 0.500 CB 1.455 12 residues pruned to eliminate duplicates Z: 14 14.182 1.851 0.804 0.419 0.846 0.538 CA 1.516 14 residues pruned to eliminate duplicates Z: 19 28.740 1.985 0.857 0.861 0.944 0.833 CA 1.429 19 residues pruned to eliminate duplicates Z: 16 16.568 1.700 0.739 0.782 0.867 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 28 21.606 1.907 0.897 0.710 0.852 0.741 CB 1.116 28 residues pruned to eliminate duplicates Z: 29 16.641 1.809 0.613 0.514 0.929 0.714 CB 1.145 29 residues pruned to eliminate duplicates Z: 16 16.911 1.687 0.776 0.813 0.933 0.667 CB 1.189 16 residues pruned to eliminate duplicates Z: 9 9.282 1.656 0.921 0.709 0.750 0.375 CB 1.137 9 residues pruned to eliminate duplicates Z: 18 23.710 1.950 0.681 0.920 1.000 0.765 CB 1.236 18 residues pruned to eliminate duplicates Z: 14 28.080 1.806 1.421 0.873 0.923 0.385 CB 1.406 14 residues pruned to eliminate duplicates Z: 7 3.238 1.587 0.105 0.450 0.667 0.500 CB 1.189 Z: 30 23.423 1.877 0.686 0.711 0.931 0.759 CB 1.219 30 residues pruned to eliminate duplicates Z: 17 26.500 1.902 0.832 0.879 1.000 0.500 CA 1.379 17 residues pruned to eliminate duplicates Z: 13 17.326 1.826 0.780 0.750 0.917 0.333 CB 1.343 13 residues pruned to eliminate duplicates Z: 14 15.032 1.787 0.412 0.839 0.923 0.692 CB 1.337 14 residues pruned to eliminate duplicates Z: 11 8.745 1.450 0.747 0.783 0.900 0.700 CB 0.945 11 residues pruned to eliminate duplicates Z: 8 7.293 1.440 0.182 0.874 1.000 0.857 CB 1.179 8 residues pruned to eliminate duplicates Z: 16 31.388 2.081 1.045 0.937 1.000 0.733 CB 1.326 16 residues pruned to eliminate duplicates Z: 23 33.299 1.930 1.108 0.812 1.000 0.773 CB 1.331 23 residues pruned to eliminate duplicates Z: 9 7.262 1.660 0.429 0.594 0.875 0.875 CB 1.131 7 residues pruned to eliminate duplicates Z: 17 29.371 1.982 0.946 0.921 0.938 0.812 CB 1.429 17 residues pruned to eliminate duplicates Z: 32 21.168 1.846 0.667 0.634 0.903 0.645 CB 1.206 32 residues pruned to eliminate duplicates Z: 7 7.446 1.774 0.346 0.594 0.833 0.500 CB 1.396 7 residues pruned to eliminate duplicates Z: 11 17.261 1.855 0.721 0.757 1.000 0.700 CA 1.359 11 residues pruned to eliminate duplicates Z: 18 30.250 1.952 0.846 0.877 1.000 0.765 CB 1.479 18 residues pruned to eliminate duplicates Z: 18 29.205 1.989 0.809 0.827 1.000 0.765 CB 1.483 18 residues pruned to eliminate duplicates Z: 8 5.467 1.374 0.879 0.599 0.857 0.714 CB 0.850 Z: 47 30.413 1.877 0.842 0.585 0.935 0.696 CB 1.279 49 residues pruned to eliminate duplicates Z: 6 7.204 1.761 0.583 0.541 1.000 0.600 CB 1.110 Z: 32 22.123 1.788 0.812 0.601 0.903 0.677 CB 1.234 32 residues pruned to eliminate duplicates Z: 18 19.336 1.923 0.556 0.944 1.000 0.941 CB 1.085 18 residues pruned to eliminate duplicates Z: 16 33.296 2.081 1.063 0.945 1.000 0.800 CB 1.385 16 residues pruned to eliminate duplicates Z: 17 27.260 1.964 0.934 0.832 1.000 0.688 CB 1.348 17 residues pruned to eliminate duplicates Z: 19 20.702 1.894 0.498 0.780 1.000 0.778 CB 1.344 19 residues pruned to eliminate duplicates 8 1.851 1.408 0.588 0.481 0.857 0.571 CB 0.372 ? Z: 23 16.611 1.802 0.504 0.607 0.909 0.727 CB 1.298 23 residues pruned to eliminate duplicates Z: 7 14.406 2.036 0.629 0.844 0.833 0.500 CA 1.582 7 residues pruned to eliminate duplicates Z: 9 10.091 1.877 0.542 0.504 0.875 0.750 CB 1.403 9 residues pruned to eliminate duplicates Z: 10 7.463 1.705 0.673 0.551 0.889 0.556 CB 0.934 10 residues pruned to eliminate duplicates Z: 19 29.500 1.986 1.043 0.802 0.944 0.667 CB 1.393 19 residues pruned to eliminate duplicates Z: 8 8.505 1.829 0.360 0.581 0.857 0.857 CA 1.394 8 residues pruned to eliminate duplicates Z: 26 26.438 1.892 0.924 0.757 0.960 0.600 CB 1.203 26 residues pruned to eliminate duplicates Z: 10 6.632 1.269 0.423 0.864 1.000 0.889 CB 0.898 10 residues pruned to eliminate duplicates Z: 11 8.399 1.826 0.315 0.557 1.000 0.500 CB 1.046 11 residues pruned to eliminate duplicates Z: 12 7.859 1.737 0.311 0.491 0.818 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 18 33.083 2.029 1.079 0.930 0.941 0.941 CB 1.413 18 residues pruned to eliminate duplicates Z: 7 5.120 1.659 0.075 0.631 0.833 0.667 N 1.243 7 residues pruned to eliminate duplicates Z: 24 15.046 1.737 0.749 0.544 0.870 0.348 CB 1.138 24 residues pruned to eliminate duplicates Z: 11 9.060 1.546 0.647 0.721 0.900 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 10 4.232 1.574 0.430 0.393 0.778 0.556 CA 0.902 10 residues pruned to eliminate duplicates Z: 9 5.306 1.399 0.629 0.281 0.875 0.375 CA 1.204 6 1.835 1.236 0.857 0.377 0.800 0.400 CB 0.509 ? Z: 15 14.609 1.714 0.809 0.737 0.786 0.500 CB 1.296 15 residues pruned to eliminate duplicates Z: 9 10.282 1.831 0.400 0.823 0.875 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 19 26.411 1.927 0.836 0.814 1.000 0.889 CB 1.339 19 residues pruned to eliminate duplicates Z: 19 23.002 1.901 1.023 0.800 0.944 0.778 CB 1.148 19 residues pruned to eliminate duplicates Z: 24 15.637 1.759 0.822 0.524 0.826 0.565 CB 1.202 24 residues pruned to eliminate duplicates Z: 6 6.709 1.572 0.524 0.864 1.000 1.000 CB 0.918 Z: 15 16.860 1.685 0.629 0.818 1.000 0.714 CB 1.245 15 residues pruned to eliminate duplicates Z: 14 20.485 1.895 0.817 0.874 1.000 0.923 CA 1.200 14 residues pruned to eliminate duplicates Z: 28 25.898 1.796 0.789 0.630 1.000 0.778 CB 1.372 28 residues pruned to eliminate duplicates Z: 25 25.943 1.902 0.946 0.758 1.000 0.792 CB 1.137 25 residues pruned to eliminate duplicates Z: 14 15.072 1.744 0.652 0.809 0.846 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 15 15.401 1.811 0.548 0.798 0.857 0.714 CB 1.320 15 residues pruned to eliminate duplicates Z: 6 2.142 1.220 0.161 0.615 0.800 0.600 N 0.758 Z: 12 3.671 1.425 0.438 0.361 0.727 0.455 CB 0.863 Z: 9 9.715 1.853 0.985 0.469 0.875 0.500 CA 1.102 9 residues pruned to eliminate duplicates Z: 15 4.119 1.301 0.255 0.313 0.857 0.500 CB 0.967 15 residues pruned to eliminate duplicates Z: 33 25.248 1.930 0.696 0.588 0.969 0.625 CB 1.293 33 residues pruned to eliminate duplicates Z: 6 4.624 1.734 0.369 0.252 0.800 0.800 CB 1.447 6 residues pruned to eliminate duplicates Z: 18 28.567 1.840 0.914 0.927 1.000 0.882 CB 1.379 18 residues pruned to eliminate duplicates Z: 8 4.516 1.497 0.416 0.753 0.857 0.714 CB 0.750 8 residues pruned to eliminate duplicates Z: 6 4.531 1.466 0.833 0.448 0.800 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 6 3.409 1.467 0.135 0.518 0.800 0.400 CB 1.125 Z: 6 2.015 1.254 0.090 0.248 1.000 0.400 CB 0.882 Z: 6 2.760 1.459 0.057 0.493 0.800 0.400 CB 1.008 Z: 9 8.413 1.785 0.661 0.429 0.875 0.875 CB 1.234 8 residues pruned to eliminate duplicates Z: 23 12.732 1.836 0.500 0.377 0.909 0.591 CB 1.237 23 residues pruned to eliminate duplicates 6 1.847 1.148 0.805 0.498 0.600 0.600 N 0.665 ? Z: 16 35.233 1.997 1.244 0.945 1.000 0.933 CB 1.404 16 residues pruned to eliminate duplicates Z: 8 6.505 1.576 0.228 0.665 1.000 0.571 CB 1.090 Z: 17 35.546 1.869 1.464 0.936 1.000 0.625 CB 1.344 17 residues pruned to eliminate duplicates Z: 22 15.035 1.850 0.482 0.529 0.952 0.762 CB 1.221 22 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 61 B: 18 C: 13 D: 73 E: 9 F: 6 G: 29 CC for partial structure against native data = 39.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.466, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1411 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 30.835 2.176 1.035 0.841 0.947 0.684 CB 1.258 B: 17 43.207 2.274 1.100 0.857 1.000 0.812 CB 1.667 C: 22 32.140 2.044 0.794 0.921 1.000 0.857 CB 1.346 23 residues pruned to eliminate duplicates D: 17 36.132 2.255 0.765 0.872 1.000 0.875 CB 1.655 17 residues pruned to eliminate duplicates E: 16 27.866 2.231 0.704 0.788 0.933 0.733 CB 1.574 16 residues pruned to eliminate duplicates F: 17 36.890 2.258 0.769 0.866 1.000 0.750 CB 1.689 17 residues pruned to eliminate duplicates G: 19 34.956 2.158 1.037 0.918 1.000 0.722 CB 1.322 19 residues pruned to eliminate duplicates H: 19 37.150 2.277 0.803 0.827 1.000 0.833 CB 1.607 I: 20 28.057 2.213 0.795 0.850 0.895 0.737 CB 1.342 20 residues pruned to eliminate duplicates J: 16 40.720 2.280 0.999 0.872 1.000 0.667 CB 1.682 16 residues pruned to eliminate duplicates K: 19 44.324 2.122 1.241 0.941 1.000 0.611 CB 1.524 L: 16 38.047 2.221 1.064 0.854 1.000 0.733 CB 1.583 16 residues pruned to eliminate duplicates M: 18 48.058 2.200 1.326 0.948 1.000 0.941 CB 1.573 18 residues pruned to eliminate duplicates N: 18 40.763 2.217 1.129 0.857 0.941 0.647 CB 1.640 18 residues pruned to eliminate duplicates O: 16 37.683 2.271 0.849 0.868 1.000 0.800 CB 1.693 16 residues pruned to eliminate duplicates P: 15 20.292 1.908 0.473 0.801 1.000 0.857 CA 1.484 Q: 18 46.131 2.202 1.291 0.941 1.000 0.765 CB 1.540 19 residues pruned to eliminate duplicates R: 19 39.088 2.265 0.929 0.791 1.000 0.667 CB 1.633 19 residues pruned to eliminate duplicates S: 19 34.954 2.142 0.883 0.914 1.000 0.833 CB 1.445 19 residues pruned to eliminate duplicates T: 21 22.423 2.166 0.808 0.436 0.900 0.400 CB 1.520 U: 17 15.781 1.857 0.301 0.836 0.875 0.688 CB 1.397 17 residues pruned to eliminate duplicates V: 16 21.868 1.943 0.357 0.826 1.000 0.600 CB 1.615 16 residues pruned to eliminate duplicates W: 18 42.768 2.212 1.060 0.942 1.000 0.941 CB 1.579 18 residues pruned to eliminate duplicates X: 19 36.215 2.238 0.716 0.819 1.000 0.889 CB 1.685 19 residues pruned to eliminate duplicates Y: 19 40.672 2.291 0.918 0.824 1.000 0.889 CB 1.647 19 residues pruned to eliminate duplicates Z: 17 18.682 1.836 0.451 0.801 0.938 0.500 CB 1.439 17 residues pruned to eliminate duplicates Z: 19 35.144 2.280 0.659 0.823 1.000 0.722 CB 1.656 19 residues pruned to eliminate duplicates Z: 20 32.330 2.152 0.749 0.945 1.000 0.895 CB 1.363 20 residues pruned to eliminate duplicates Z: 19 35.834 2.242 0.834 0.789 1.000 0.833 CB 1.593 19 residues pruned to eliminate duplicates Z: 18 45.030 2.209 1.175 0.938 1.000 0.765 CB 1.581 18 residues pruned to eliminate duplicates Z: 19 37.321 2.229 0.886 0.938 1.000 0.833 CB 1.455 18 residues pruned to eliminate duplicates Z: 8 7.364 1.932 0.336 0.482 0.714 0.571 CB 1.537 Z: 19 41.214 2.284 0.998 0.803 1.000 0.778 CB 1.634 19 residues pruned to eliminate duplicates Z: 16 25.174 2.221 0.734 0.821 0.867 0.733 CB 1.475 16 residues pruned to eliminate duplicates Z: 16 34.438 2.238 0.849 0.864 1.000 0.800 CB 1.576 16 residues pruned to eliminate duplicates Z: 15 16.530 2.023 0.586 0.774 0.786 0.643 CB 1.376 Z: 45 35.279 2.123 0.760 0.559 0.909 0.568 CB 1.479 36 residues pruned to eliminate duplicates Z: 15 23.114 2.036 0.400 0.821 1.000 0.643 CB 1.640 15 residues pruned to eliminate duplicates Z: 15 23.912 2.054 0.687 0.830 1.000 0.643 CB 1.387 15 residues pruned to eliminate duplicates Z: 33 33.261 2.162 0.655 0.592 0.938 0.719 CB 1.605 20 residues pruned to eliminate duplicates Z: 36 35.852 2.155 0.753 0.594 0.943 0.629 CB 1.556 29 residues pruned to eliminate duplicates Z: 18 43.638 2.303 0.932 0.856 1.000 0.824 CB 1.754 18 residues pruned to eliminate duplicates Z: 35 34.755 2.173 0.653 0.629 0.941 0.676 CB 1.562 35 residues pruned to eliminate duplicates Z: 18 39.795 2.195 0.979 0.943 1.000 0.941 CB 1.540 18 residues pruned to eliminate duplicates Z: 17 35.651 2.238 0.771 0.870 1.000 0.812 CB 1.640 17 residues pruned to eliminate duplicates Z: 21 29.725 2.071 0.697 0.927 1.000 0.850 CB 1.325 21 residues pruned to eliminate duplicates Z: 11 12.883 1.984 0.758 0.473 0.900 0.600 CA 1.334 11 residues pruned to eliminate duplicates Z: 62 44.050 2.203 0.589 0.590 0.934 0.754 CB 1.582 69 residues pruned to eliminate duplicates Z: 10 8.296 1.693 0.274 0.808 0.889 0.444 CB 1.102 10 residues pruned to eliminate duplicates Z: 19 33.883 2.210 0.831 0.937 1.000 0.722 CB 1.374 19 residues pruned to eliminate duplicates Z: 11 10.199 1.883 0.956 0.416 0.700 0.600 CB 1.366 11 residues pruned to eliminate duplicates Z: 15 23.508 2.055 0.634 0.796 1.000 0.857 CB 1.444 15 residues pruned to eliminate duplicates Z: 9 7.996 1.841 0.205 0.807 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 19 33.141 2.226 0.766 0.799 0.944 0.611 CB 1.619 19 residues pruned to eliminate duplicates Z: 15 21.504 2.029 0.662 0.787 0.929 0.571 CB 1.426 15 residues pruned to eliminate duplicates Z: 6 9.572 2.146 0.473 0.537 0.800 0.600 N 1.632 6 residues pruned to eliminate duplicates Z: 15 18.338 2.063 0.469 0.788 0.929 0.429 CB 1.353 15 residues pruned to eliminate duplicates Z: 71 43.923 2.068 0.721 0.600 0.943 0.600 CB 1.422 34 residues pruned to eliminate duplicates Z: 22 27.380 2.024 0.633 0.899 1.000 0.857 CB 1.293 20 residues pruned to eliminate duplicates Z: 16 19.710 1.868 0.530 0.778 1.000 0.733 CB 1.394 16 residues pruned to eliminate duplicates Z: 19 40.276 2.131 1.163 0.938 1.000 0.611 CB 1.432 19 residues pruned to eliminate duplicates Z: 19 28.407 2.171 0.597 0.782 0.944 0.611 CB 1.595 19 residues pruned to eliminate duplicates Z: 17 39.836 2.261 0.916 0.878 1.000 0.938 CB 1.668 17 residues pruned to eliminate duplicates Z: 19 39.733 2.265 0.844 0.855 1.000 0.889 CB 1.656 19 residues pruned to eliminate duplicates Z: 29 34.621 2.192 0.767 0.660 0.893 0.750 CB 1.631 29 residues pruned to eliminate duplicates Z: 37 33.767 2.110 0.623 0.569 1.000 0.583 CB 1.536 37 residues pruned to eliminate duplicates Z: 16 18.814 1.998 0.467 0.791 0.933 0.667 CB 1.375 16 residues pruned to eliminate duplicates Z: 11 9.867 1.911 0.731 0.399 0.800 0.600 CA 1.311 11 residues pruned to eliminate duplicates Z: 19 39.691 2.225 0.986 0.926 1.000 0.611 CB 1.485 21 residues pruned to eliminate duplicates Z: 19 44.659 2.150 1.205 0.940 1.000 0.889 CB 1.542 19 residues pruned to eliminate duplicates Z: 35 37.903 2.228 0.710 0.608 0.971 0.706 CB 1.587 30 residues pruned to eliminate duplicates Z: 20 31.056 2.168 0.689 0.912 1.000 0.947 CB 1.379 20 residues pruned to eliminate duplicates Z: 19 26.559 2.197 0.443 0.919 1.000 0.889 CB 1.392 19 residues pruned to eliminate duplicates Z: 9 10.909 1.788 0.192 0.819 1.000 0.750 CA 1.371 9 residues pruned to eliminate duplicates Z: 16 16.169 1.933 0.288 0.791 0.933 0.400 CB 1.391 16 residues pruned to eliminate duplicates Z: 19 39.485 2.287 0.863 0.817 1.000 0.667 CB 1.658 19 residues pruned to eliminate duplicates Z: 17 15.808 1.935 0.363 0.785 0.938 0.438 CB 1.244 17 residues pruned to eliminate duplicates Z: 8 5.170 1.612 -0.185 0.890 1.000 1.000 CB 1.070 6 residues pruned to eliminate duplicates Z: 20 32.011 2.149 0.829 0.841 0.895 0.789 CB 1.557 20 residues pruned to eliminate duplicates Z: 21 24.822 2.034 0.473 0.918 1.000 0.800 CB 1.307 22 residues pruned to eliminate duplicates Z: 19 40.104 2.283 0.990 0.791 1.000 0.556 CB 1.612 19 residues pruned to eliminate duplicates Z: 36 38.138 2.105 0.866 0.706 1.000 0.829 CB 1.361 36 residues pruned to eliminate duplicates Z: 37 35.386 2.183 0.731 0.573 0.917 0.806 CB 1.586 37 residues pruned to eliminate duplicates Z: 16 15.205 1.960 0.365 0.829 0.867 0.667 CB 1.274 16 residues pruned to eliminate duplicates Z: 36 39.377 2.064 0.901 0.692 1.000 0.657 CB 1.423 38 residues pruned to eliminate duplicates Z: 20 38.516 2.219 0.847 0.823 1.000 0.842 CB 1.629 20 residues pruned to eliminate duplicates Z: 14 10.242 2.056 0.623 0.444 0.846 0.692 CB 1.066 14 residues pruned to eliminate duplicates Z: 19 34.062 2.267 0.736 0.798 1.000 0.833 CB 1.572 19 residues pruned to eliminate duplicates Z: 7 11.097 1.892 0.535 0.564 1.000 0.667 CB 1.465 7 residues pruned to eliminate duplicates Z: 16 17.879 1.978 0.310 0.802 1.000 0.600 CB 1.369 16 residues pruned to eliminate duplicates Z: 24 18.897 2.023 0.621 0.405 1.000 0.522 CB 1.328 24 residues pruned to eliminate duplicates Z: 19 36.510 2.216 0.886 0.945 1.000 0.833 CB 1.426 18 residues pruned to eliminate duplicates Z: 31 22.794 2.099 0.639 0.468 0.900 0.733 CB 1.388 31 residues pruned to eliminate duplicates Z: 49 34.019 2.101 0.602 0.604 0.854 0.562 CB 1.547 48 residues pruned to eliminate duplicates Z: 18 45.615 2.180 1.206 0.949 1.000 0.941 CA 1.588 18 residues pruned to eliminate duplicates Z: 7 4.746 1.613 0.189 0.566 0.833 0.833 CB 1.136 7 residues pruned to eliminate duplicates Z: 18 40.375 2.182 0.997 0.923 1.000 0.882 CB 1.578 18 residues pruned to eliminate duplicates Z: 47 35.562 2.047 0.764 0.548 0.935 0.696 CB 1.482 47 residues pruned to eliminate duplicates Z: 10 14.290 1.874 0.797 0.799 0.778 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 19 43.535 2.147 1.221 0.948 1.000 0.722 CB 1.486 18 residues pruned to eliminate duplicates Z: 19 37.124 2.116 1.006 0.945 1.000 0.944 CB 1.427 19 residues pruned to eliminate duplicates Z: 60 53.759 2.225 0.712 0.651 0.983 0.712 CB 1.624 62 residues pruned to eliminate duplicates Z: 16 37.789 2.285 0.858 0.881 1.000 0.867 CB 1.664 16 residues pruned to eliminate duplicates Z: 20 40.015 2.116 1.194 0.947 0.947 0.895 CB 1.442 20 residues pruned to eliminate duplicates Z: 15 11.603 1.990 0.880 0.426 0.857 0.571 CB 1.044 15 residues pruned to eliminate duplicates Z: 38 23.661 1.945 0.670 0.530 0.865 0.622 CB 1.345 38 residues pruned to eliminate duplicates Z: 21 14.949 1.926 0.669 0.558 0.850 0.600 CB 1.155 21 residues pruned to eliminate duplicates Z: 37 32.805 2.074 0.766 0.675 0.944 0.778 CB 1.344 37 residues pruned to eliminate duplicates Z: 17 27.938 2.190 0.485 0.861 1.000 0.688 CB 1.578 17 residues pruned to eliminate duplicates Z: 11 10.726 1.619 0.378 0.849 0.900 0.800 CB 1.252 11 residues pruned to eliminate duplicates Z: 19 39.096 2.136 1.017 0.934 1.000 0.889 CB 1.492 19 residues pruned to eliminate duplicates Z: 9 7.695 1.698 0.309 0.858 0.875 0.750 CA 1.030 9 residues pruned to eliminate duplicates Z: 16 19.594 1.955 0.588 0.825 0.933 0.667 CB 1.317 16 residues pruned to eliminate duplicates Z: 19 31.155 2.126 0.736 0.932 1.000 0.944 CB 1.389 19 residues pruned to eliminate duplicates Z: 20 28.048 2.124 0.570 0.916 1.000 0.789 CB 1.362 20 residues pruned to eliminate duplicates Z: 8 6.644 2.172 0.045 0.348 0.857 0.429 CA 1.523 8 residues pruned to eliminate duplicates Z: 18 27.462 2.273 0.430 0.948 1.000 0.941 CB 1.415 18 residues pruned to eliminate duplicates Z: 15 22.954 2.044 0.616 0.834 1.000 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 20 27.480 2.059 0.656 0.915 1.000 0.737 CB 1.307 20 residues pruned to eliminate duplicates Z: 21 24.401 2.042 0.537 0.920 0.950 0.900 CB 1.289 21 residues pruned to eliminate duplicates Z: 10 11.563 1.604 0.461 0.767 1.000 0.556 O 1.299 10 residues pruned to eliminate duplicates Z: 16 41.998 2.250 1.135 0.873 1.000 0.800 CB 1.644 16 residues pruned to eliminate duplicates Z: 69 34.469 2.041 0.558 0.510 0.882 0.529 CB 1.476 69 residues pruned to eliminate duplicates Z: 18 44.841 2.187 1.343 0.937 1.000 0.529 CB 1.477 18 residues pruned to eliminate duplicates Z: 18 45.101 2.168 1.361 0.938 1.000 0.471 CB 1.486 19 residues pruned to eliminate duplicates Z: 8 10.365 1.889 0.340 0.856 0.857 0.429 CB 1.333 8 residues pruned to eliminate duplicates Z: 75 46.604 2.075 0.792 0.610 0.946 0.581 CB 1.388 76 residues pruned to eliminate duplicates Z: 15 43.920 2.251 1.170 0.933 1.000 0.786 CB 1.677 15 residues pruned to eliminate duplicates Z: 15 19.789 2.080 0.398 0.836 1.000 0.643 CB 1.361 15 residues pruned to eliminate duplicates Z: 16 6.587 1.844 0.317 0.183 0.733 0.400 CB 1.399 16 residues pruned to eliminate duplicates Z: 22 22.909 1.996 0.568 0.651 0.952 0.571 CB 1.458 22 residues pruned to eliminate duplicates Z: 19 39.147 2.136 1.008 0.943 1.000 0.944 CB 1.491 19 residues pruned to eliminate duplicates Z: 36 34.167 2.154 0.615 0.628 0.943 0.714 CB 1.561 36 residues pruned to eliminate duplicates Z: 18 34.896 2.274 0.664 0.867 1.000 0.706 CB 1.635 18 residues pruned to eliminate duplicates Z: 11 8.799 2.055 0.629 0.336 0.700 0.600 CA 1.420 11 residues pruned to eliminate duplicates Z: 8 11.805 1.951 0.257 0.890 1.000 1.000 CB 1.309 8 residues pruned to eliminate duplicates Z: 12 12.623 1.808 0.657 0.534 0.909 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 36 29.123 2.141 0.653 0.584 0.857 0.800 CB 1.496 36 residues pruned to eliminate duplicates Z: 17 17.803 1.927 0.490 0.811 0.938 0.625 CB 1.261 17 residues pruned to eliminate duplicates Z: 20 16.605 1.866 0.745 0.525 0.895 0.684 CB 1.276 20 residues pruned to eliminate duplicates Z: 37 32.837 2.125 0.727 0.538 0.917 0.750 CB 1.567 37 residues pruned to eliminate duplicates Z: 23 15.912 1.941 0.490 0.521 0.864 0.591 CB 1.331 23 residues pruned to eliminate duplicates Z: 19 21.694 2.089 0.868 0.432 0.944 0.556 CA 1.489 19 residues pruned to eliminate duplicates Z: 67 40.745 2.064 0.735 0.581 0.924 0.667 CB 1.401 67 residues pruned to eliminate duplicates Z: 20 39.276 2.104 1.066 0.904 1.000 0.579 CB 1.476 18 residues pruned to eliminate duplicates Z: 34 27.192 2.069 0.556 0.554 0.909 0.636 CB 1.535 34 residues pruned to eliminate duplicates Z: 19 38.247 2.123 0.908 0.927 1.000 0.833 CB 1.559 19 residues pruned to eliminate duplicates Z: 18 36.852 2.157 0.890 0.950 1.000 0.824 CB 1.513 18 residues pruned to eliminate duplicates Z: 16 19.570 1.946 0.548 0.811 0.933 0.467 CB 1.371 16 residues pruned to eliminate duplicates Z: 24 18.506 2.068 0.694 0.406 0.913 0.609 CB 1.332 24 residues pruned to eliminate duplicates Z: 9 12.082 1.769 0.639 0.852 1.000 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 19 12.004 1.984 0.337 0.435 0.833 0.500 CB 1.369 19 residues pruned to eliminate duplicates Z: 18 23.947 2.173 0.438 0.921 1.000 0.824 CB 1.308 18 residues pruned to eliminate duplicates Z: 15 19.456 2.060 0.584 0.843 0.929 0.571 CB 1.278 15 residues pruned to eliminate duplicates Z: 20 40.619 2.078 1.069 0.950 1.000 0.947 CB 1.495 20 residues pruned to eliminate duplicates Z: 7 2.652 1.446 0.948 0.357 0.500 0.333 CA 0.897 Z: 18 42.854 2.172 1.066 0.932 1.000 1.000 CA 1.618 18 residues pruned to eliminate duplicates Z: 19 38.355 2.196 1.098 0.910 0.944 0.667 CB 1.473 19 residues pruned to eliminate duplicates Z: 24 16.774 1.925 0.477 0.463 0.913 0.652 CB 1.398 24 residues pruned to eliminate duplicates Z: 19 40.776 2.144 1.041 0.856 1.000 0.778 CB 1.620 19 residues pruned to eliminate duplicates Z: 37 31.584 2.175 0.561 0.547 0.917 0.806 CB 1.616 37 residues pruned to eliminate duplicates Z: 16 17.031 1.973 0.492 0.836 0.867 0.800 CB 1.290 16 residues pruned to eliminate duplicates Z: 15 18.374 2.068 0.489 0.793 0.857 0.571 CB 1.438 15 residues pruned to eliminate duplicates Z: 46 38.646 2.156 0.712 0.625 0.911 0.622 CB 1.524 46 residues pruned to eliminate duplicates Z: 9 4.249 1.538 0.153 0.488 0.875 0.625 CB 0.980 Z: 24 13.230 1.970 0.513 0.371 0.826 0.522 CB 1.286 24 residues pruned to eliminate duplicates Z: 6 2.789 1.634 0.412 0.383 0.800 0.600 CA 0.765 6 residues pruned to eliminate duplicates Z: 23 19.145 1.986 0.845 0.375 0.909 0.545 CA 1.400 23 residues pruned to eliminate duplicates Z: 36 41.684 2.172 0.737 0.642 1.000 0.800 CB 1.635 36 residues pruned to eliminate duplicates Z: 17 17.160 1.899 0.539 0.810 0.938 0.562 CB 1.195 17 residues pruned to eliminate duplicates Z: 11 8.366 1.770 0.192 0.618 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 19 35.353 2.265 0.794 0.816 1.000 0.944 CB 1.557 19 residues pruned to eliminate duplicates Z: 10 7.201 1.834 0.729 0.465 0.667 0.556 CB 1.177 Z: 71 37.155 2.044 0.633 0.524 0.900 0.543 CB 1.443 71 residues pruned to eliminate duplicates Z: 8 21.840 2.163 0.873 0.902 1.000 0.857 CB 1.454 8 residues pruned to eliminate duplicates Z: 39 23.662 1.965 0.708 0.524 0.816 0.526 CB 1.369 39 residues pruned to eliminate duplicates Z: 15 21.394 2.030 0.473 0.809 1.000 0.429 CB 1.461 15 residues pruned to eliminate duplicates Z: 35 36.618 2.106 0.866 0.658 0.971 0.588 CB 1.422 37 residues pruned to eliminate duplicates Z: 9 18.617 2.028 0.795 0.884 0.875 0.375 CB 1.493 9 residues pruned to eliminate duplicates Z: 6 8.732 1.817 0.295 0.881 1.000 1.000 CB 1.202 Z: 7 10.351 1.779 0.518 0.792 0.833 0.667 CA 1.453 7 residues pruned to eliminate duplicates Z: 26 35.039 2.197 0.879 0.601 1.000 0.800 CB 1.542 26 residues pruned to eliminate duplicates Z: 26 34.950 2.261 0.696 0.646 0.960 0.720 CB 1.658 26 residues pruned to eliminate duplicates Z: 8 7.542 1.630 0.380 0.680 1.000 0.571 CB 1.074 6 residues pruned to eliminate duplicates Z: 19 39.906 2.114 1.087 0.912 1.000 0.778 CB 1.509 19 residues pruned to eliminate duplicates Z: 8 6.990 1.701 0.426 0.497 1.000 0.429 CA 1.092 8 residues pruned to eliminate duplicates Z: 6 6.502 1.560 0.591 0.817 1.000 0.600 CA 0.890 6 residues pruned to eliminate duplicates Z: 6 7.482 1.645 0.244 0.876 1.000 0.800 CA 1.188 6 residues pruned to eliminate duplicates Z: 11 7.820 1.671 0.772 0.298 0.800 0.300 CA 1.308 11 residues pruned to eliminate duplicates Z: 36 35.155 2.086 0.824 0.727 0.943 0.743 CB 1.349 36 residues pruned to eliminate duplicates Z: 23 15.232 2.024 0.526 0.413 0.909 0.636 CB 1.267 23 residues pruned to eliminate duplicates Z: 17 13.402 1.832 0.347 0.758 0.875 0.438 CB 1.234 17 residues pruned to eliminate duplicates Z: 47 26.003 2.023 0.648 0.506 0.870 0.543 CB 1.315 47 residues pruned to eliminate duplicates Z: 35 40.979 2.101 0.890 0.743 1.000 0.735 CB 1.423 35 residues pruned to eliminate duplicates Z: 30 20.818 2.050 0.624 0.455 0.862 0.586 CB 1.411 30 residues pruned to eliminate duplicates Z: 20 9.674 1.801 0.585 0.309 0.737 0.474 CB 1.303 20 residues pruned to eliminate duplicates Z: 16 12.202 1.882 0.555 0.423 0.933 0.600 CB 1.249 16 residues pruned to eliminate duplicates Z: 8 7.490 2.044 0.464 0.328 0.714 0.429 CA 1.599 8 residues pruned to eliminate duplicates Z: 14 6.230 1.865 0.264 0.326 0.692 0.538 CB 1.283 14 residues pruned to eliminate duplicates Z: 6 4.518 1.634 0.101 0.749 0.800 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 19 41.516 2.125 1.189 0.930 1.000 0.722 CB 1.471 19 residues pruned to eliminate duplicates Z: 8 9.430 1.755 0.696 0.688 1.000 0.429 CB 1.008 Z: 8 8.376 1.519 1.007 0.486 1.000 0.571 CA 1.053 8 residues pruned to eliminate duplicates Z: 15 17.098 2.031 0.378 0.838 0.857 0.571 CB 1.424 15 residues pruned to eliminate duplicates Z: 6 8.332 1.695 0.442 0.814 1.000 0.600 CA 1.161 6 residues pruned to eliminate duplicates Z: 15 20.271 2.002 0.602 0.799 0.929 0.500 CB 1.400 15 residues pruned to eliminate duplicates Z: 8 11.714 1.921 0.522 0.714 0.857 0.571 CA 1.455 8 residues pruned to eliminate duplicates Z: 7 3.567 1.723 -0.032 0.258 0.833 0.167 CB 1.381 Z: 32 32.102 2.166 0.654 0.624 0.903 0.710 CB 1.586 32 residues pruned to eliminate duplicates Z: 8 4.799 1.618 0.188 0.736 0.857 0.857 CB 0.891 8 residues pruned to eliminate duplicates Z: 16 17.080 1.901 0.506 0.796 0.933 0.667 CB 1.274 16 residues pruned to eliminate duplicates Z: 27 28.450 2.168 0.520 0.646 0.885 0.769 CB 1.670 27 residues pruned to eliminate duplicates Z: 7 2.298 1.489 -0.094 0.298 0.833 0.833 N 1.046 Z: 14 6.833 1.807 0.387 0.317 0.769 0.385 CB 1.202 14 residues pruned to eliminate duplicates Z: 16 17.575 1.928 0.444 0.756 1.000 0.467 CB 1.297 16 residues pruned to eliminate duplicates Z: 12 10.841 2.056 0.791 0.418 0.909 0.545 CB 1.063 12 residues pruned to eliminate duplicates Z: 19 37.964 2.177 0.976 0.911 1.000 0.833 CB 1.473 19 residues pruned to eliminate duplicates Z: 28 14.118 1.864 0.669 0.361 0.741 0.556 CB 1.371 28 residues pruned to eliminate duplicates Z: 18 14.812 1.924 0.567 0.553 0.765 0.353 CB 1.480 18 residues pruned to eliminate duplicates Z: 12 12.303 2.109 0.558 0.687 0.727 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 4.810 1.877 0.219 0.566 0.800 0.800 CB 1.103 Z: 45 30.487 2.029 0.593 0.598 0.932 0.773 CB 1.390 45 residues pruned to eliminate duplicates Z: 6 3.710 1.662 0.608 0.391 0.600 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 31 39.330 2.111 0.887 0.712 0.967 0.567 CB 1.538 31 residues pruned to eliminate duplicates Z: 24 19.882 2.051 0.698 0.452 0.957 0.652 CB 1.308 24 residues pruned to eliminate duplicates Z: 36 32.431 1.981 0.961 0.662 0.914 0.686 CB 1.328 31 residues pruned to eliminate duplicates Z: 9 5.352 1.514 0.686 0.445 0.875 0.500 CB 0.897 9 residues pruned to eliminate duplicates Z: 24 23.331 2.114 0.474 0.590 0.913 0.696 CB 1.568 24 residues pruned to eliminate duplicates Z: 17 34.363 2.251 0.600 0.887 1.000 0.875 CB 1.720 17 residues pruned to eliminate duplicates Z: 9 7.473 1.731 0.598 0.289 0.875 0.625 CB 1.383 9 residues pruned to eliminate duplicates Z: 35 35.887 2.055 0.890 0.692 0.971 0.676 CB 1.369 35 residues pruned to eliminate duplicates Z: 24 34.790 2.220 0.855 0.588 1.000 0.739 CB 1.619 24 residues pruned to eliminate duplicates Z: 14 13.547 1.820 0.484 0.614 1.000 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 28 29.170 2.230 0.579 0.636 0.926 0.778 CB 1.516 28 residues pruned to eliminate duplicates Z: 25 38.386 2.032 1.176 0.794 1.000 0.625 CB 1.370 25 residues pruned to eliminate duplicates Z: 9 16.646 1.948 0.593 0.900 0.875 0.875 CA 1.549 9 residues pruned to eliminate duplicates Z: 28 26.446 1.927 0.778 0.601 0.889 0.704 CB 1.519 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 29.342 2.146 0.623 0.623 0.893 0.679 CB 1.587 29 residues pruned to eliminate duplicates Z: 37 32.538 2.099 0.682 0.559 0.917 0.528 CB 1.583 37 residues pruned to eliminate duplicates Z: 27 39.775 2.276 0.833 0.722 0.923 0.769 CB 1.658 27 residues pruned to eliminate duplicates Z: 35 40.761 2.209 0.706 0.612 1.000 0.735 CB 1.667 35 residues pruned to eliminate duplicates Z: 27 32.332 2.228 0.645 0.669 0.923 0.692 CB 1.603 27 residues pruned to eliminate duplicates Z: 28 37.918 2.224 0.850 0.721 0.926 0.593 CB 1.568 28 residues pruned to eliminate duplicates Z: 37 34.182 2.139 0.629 0.583 0.972 0.556 CB 1.553 37 residues pruned to eliminate duplicates Z: 37 35.423 2.141 0.609 0.608 0.972 0.611 CB 1.592 37 residues pruned to eliminate duplicates Z: 35 32.402 2.113 0.610 0.597 0.941 0.647 CB 1.583 35 residues pruned to eliminate duplicates Z: 36 39.077 2.132 0.783 0.591 1.000 0.657 CB 1.593 36 residues pruned to eliminate duplicates Z: 37 31.040 2.112 0.597 0.585 0.944 0.528 CB 1.497 37 residues pruned to eliminate duplicates Z: 36 33.792 2.129 0.696 0.596 0.943 0.600 CB 1.531 36 residues pruned to eliminate duplicates Z: 37 34.899 2.125 0.743 0.569 0.944 0.611 CB 1.555 37 residues pruned to eliminate duplicates Z: 29 29.345 2.050 0.710 0.655 0.893 0.643 CB 1.534 29 residues pruned to eliminate duplicates Z: 58 47.183 2.182 0.734 0.674 0.930 0.667 CB 1.513 58 residues pruned to eliminate duplicates Z: 27 41.442 2.273 0.757 0.707 1.000 0.808 CB 1.687 27 residues pruned to eliminate duplicates Z: 36 29.858 2.142 0.495 0.555 0.971 0.600 CB 1.537 36 residues pruned to eliminate duplicates Z: 35 32.850 2.172 0.516 0.581 0.971 0.706 CB 1.631 35 residues pruned to eliminate duplicates Z: 54 49.341 2.239 0.701 0.682 0.962 0.623 CB 1.564 54 residues pruned to eliminate duplicates Z: 37 30.240 2.119 0.531 0.554 0.944 0.694 CB 1.560 37 residues pruned to eliminate duplicates Z: 36 35.177 2.129 0.656 0.596 1.000 0.686 CB 1.539 36 residues pruned to eliminate duplicates Z: 23 33.057 2.294 0.617 0.678 0.955 0.682 CB 1.690 23 residues pruned to eliminate duplicates Z: 31 32.257 2.203 0.469 0.644 1.000 0.667 CB 1.590 31 residues pruned to eliminate duplicates Z: 37 27.386 2.130 0.471 0.559 0.917 0.694 CB 1.500 37 residues pruned to eliminate duplicates Z: 7 10.762 2.179 0.407 0.588 0.833 0.667 CB 1.580 7 residues pruned to eliminate duplicates Z: 36 35.916 2.236 0.634 0.575 0.971 0.771 CB 1.591 36 residues pruned to eliminate duplicates Z: 37 35.011 2.203 0.725 0.547 0.917 0.722 CB 1.601 37 residues pruned to eliminate duplicates Z: 62 49.064 2.212 0.685 0.588 0.967 0.721 CB 1.603 62 residues pruned to eliminate duplicates Z: 56 46.046 2.184 0.693 0.602 0.982 0.709 CB 1.552 56 residues pruned to eliminate duplicates Z: 36 40.677 2.242 0.783 0.589 0.971 0.743 CB 1.627 36 residues pruned to eliminate duplicates Z: 36 40.936 2.237 0.860 0.602 0.943 0.743 CB 1.600 36 residues pruned to eliminate duplicates Z: 36 42.399 2.237 0.834 0.596 0.971 0.714 CB 1.642 36 residues pruned to eliminate duplicates Z: 35 41.122 2.273 0.758 0.610 1.000 0.735 CB 1.589 35 residues pruned to eliminate duplicates Z: 36 37.097 2.200 0.736 0.577 0.943 0.743 CB 1.617 36 residues pruned to eliminate duplicates Z: 45 35.272 2.157 0.604 0.572 0.955 0.705 CB 1.502 45 residues pruned to eliminate duplicates Z: 42 33.964 2.188 0.607 0.545 0.951 0.707 CB 1.517 42 residues pruned to eliminate duplicates Z: 36 39.159 2.237 0.760 0.594 0.943 0.771 CB 1.630 36 residues pruned to eliminate duplicates Z: 61 49.040 2.228 0.667 0.599 0.967 0.633 CB 1.605 61 residues pruned to eliminate duplicates Z: 62 44.958 2.193 0.696 0.585 0.902 0.705 CB 1.582 62 residues pruned to eliminate duplicates Z: 62 47.588 2.180 0.679 0.616 0.934 0.754 CB 1.597 62 residues pruned to eliminate duplicates Z: 37 39.649 2.222 0.800 0.583 0.944 0.722 CB 1.614 37 residues pruned to eliminate duplicates Z: 36 37.763 2.251 0.698 0.575 0.971 0.714 CB 1.599 36 residues pruned to eliminate duplicates Z: 62 47.960 2.209 0.667 0.613 0.951 0.721 CB 1.575 62 residues pruned to eliminate duplicates Z: 84 50.044 2.145 0.670 0.601 0.916 0.614 CB 1.521 84 residues pruned to eliminate duplicates Z: 30 33.833 2.194 0.761 0.589 0.931 0.690 CB 1.604 30 residues pruned to eliminate duplicates Z: 62 46.085 2.180 0.655 0.608 0.951 0.738 CB 1.552 62 residues pruned to eliminate duplicates Z: 35 36.952 2.245 0.761 0.576 0.941 0.735 CB 1.583 35 residues pruned to eliminate duplicates Z: 62 45.282 2.180 0.549 0.600 0.984 0.721 CB 1.587 62 residues pruned to eliminate duplicates Z: 37 37.743 2.215 0.787 0.577 0.917 0.722 CB 1.609 37 residues pruned to eliminate duplicates Z: 63 47.581 2.183 0.640 0.617 0.968 0.710 CB 1.562 63 residues pruned to eliminate duplicates Z: 64 46.865 2.172 0.640 0.592 0.937 0.746 CB 1.621 64 residues pruned to eliminate duplicates Z: 64 46.074 2.171 0.625 0.581 0.952 0.698 CB 1.598 64 residues pruned to eliminate duplicates Z: 62 45.365 2.206 0.673 0.600 0.918 0.656 CB 1.558 62 residues pruned to eliminate duplicates Z: 36 40.151 2.244 0.716 0.597 0.971 0.714 CB 1.653 36 residues pruned to eliminate duplicates Z: 37 36.830 2.195 0.703 0.600 0.944 0.694 CB 1.580 37 residues pruned to eliminate duplicates Z: 38 37.006 2.178 0.712 0.586 0.946 0.703 CB 1.588 38 residues pruned to eliminate duplicates Z: 62 51.190 2.207 0.657 0.625 0.967 0.639 CB 1.647 62 residues pruned to eliminate duplicates Z: 62 51.084 2.222 0.700 0.628 0.951 0.656 CB 1.614 62 residues pruned to eliminate duplicates Z: 48 34.538 2.017 0.891 0.613 0.957 0.745 CB 1.240 48 residues pruned to eliminate duplicates Z: 23 31.673 2.083 0.973 0.721 0.955 0.727 CB 1.410 23 residues pruned to eliminate duplicates Z: 26 33.762 2.034 0.996 0.754 1.000 0.760 CB 1.326 26 residues pruned to eliminate duplicates Z: 21 38.712 2.117 1.271 0.842 0.950 0.700 CB 1.412 21 residues pruned to eliminate duplicates Z: 27 31.600 2.016 0.990 0.749 0.923 0.654 CB 1.340 27 residues pruned to eliminate duplicates Z: 19 43.992 2.210 1.333 0.842 1.000 0.778 CB 1.499 19 residues pruned to eliminate duplicates Z: 19 48.055 2.148 1.329 0.946 1.000 0.667 CB 1.566 19 residues pruned to eliminate duplicates Z: 48 33.687 2.053 0.937 0.590 0.894 0.638 CB 1.269 48 residues pruned to eliminate duplicates Z: 18 44.992 2.197 1.373 0.925 1.000 0.706 CB 1.469 18 residues pruned to eliminate duplicates Z: 25 36.384 2.064 1.134 0.755 1.000 0.708 CB 1.343 25 residues pruned to eliminate duplicates Z: 28 30.957 1.989 1.015 0.750 0.926 0.667 CB 1.284 28 residues pruned to eliminate duplicates Z: 23 29.434 2.057 1.060 0.715 0.864 0.455 CB 1.412 23 residues pruned to eliminate duplicates Z: 22 35.305 2.093 1.223 0.759 0.952 0.476 CB 1.381 22 residues pruned to eliminate duplicates Z: 47 36.911 2.075 0.876 0.633 0.935 0.696 CB 1.320 47 residues pruned to eliminate duplicates Z: 22 32.600 2.097 1.148 0.757 0.905 0.667 CB 1.388 22 residues pruned to eliminate duplicates Z: 20 40.818 2.046 1.282 0.846 1.000 0.789 CB 1.490 20 residues pruned to eliminate duplicates Z: 25 23.435 1.938 0.680 0.552 0.917 0.500 CB 1.524 25 residues pruned to eliminate duplicates Z: 17 21.835 2.065 0.567 0.651 0.938 0.625 CB 1.564 17 residues pruned to eliminate duplicates Z: 21 15.266 1.900 0.548 0.550 0.800 0.500 CB 1.382 21 residues pruned to eliminate duplicates Z: 19 15.394 1.959 0.439 0.606 0.889 0.389 CB 1.309 19 residues pruned to eliminate duplicates Z: 17 17.493 2.016 0.462 0.640 0.938 0.375 CB 1.388 17 residues pruned to eliminate duplicates Z: 19 17.713 1.989 0.581 0.656 0.833 0.389 CB 1.378 19 residues pruned to eliminate duplicates Z: 17 17.811 2.030 0.558 0.658 0.812 0.500 CB 1.496 17 residues pruned to eliminate duplicates Z: 16 25.880 2.032 0.719 0.756 1.000 0.400 CB 1.523 16 residues pruned to eliminate duplicates Z: 20 26.695 2.071 0.690 0.666 0.947 0.474 CB 1.584 21 residues pruned to eliminate duplicates Z: 15 15.152 2.069 0.418 0.782 0.857 0.571 CB 1.256 15 residues pruned to eliminate duplicates Z: 18 18.204 2.028 0.599 0.593 0.824 0.412 CB 1.513 18 residues pruned to eliminate duplicates Z: 55 37.641 2.049 0.710 0.714 0.889 0.667 CB 1.355 55 residues pruned to eliminate duplicates Z: 31 29.083 2.010 0.815 0.738 0.900 0.800 CB 1.306 31 residues pruned to eliminate duplicates Z: 27 32.163 2.118 0.968 0.783 0.885 0.731 CB 1.333 27 residues pruned to eliminate duplicates Z: 70 35.208 2.042 0.632 0.560 0.855 0.638 CB 1.404 70 residues pruned to eliminate duplicates Z: 36 33.011 2.106 0.788 0.682 0.914 0.743 CB 1.371 36 residues pruned to eliminate duplicates Z: 36 33.765 2.095 0.685 0.741 0.943 0.800 CB 1.382 36 residues pruned to eliminate duplicates Z: 21 32.071 2.167 0.992 0.827 0.900 0.800 CB 1.391 21 residues pruned to eliminate duplicates Z: 19 40.255 2.249 1.092 0.866 1.000 0.833 CB 1.476 19 residues pruned to eliminate duplicates Z: 35 32.241 2.112 0.730 0.725 0.882 0.735 CB 1.401 35 residues pruned to eliminate duplicates Z: 19 37.511 2.259 1.176 0.890 0.889 0.722 CB 1.456 19 residues pruned to eliminate duplicates Z: 19 38.222 2.257 1.077 0.893 0.944 0.833 CB 1.461 19 residues pruned to eliminate duplicates Z: 21 30.750 2.199 0.793 0.847 0.950 0.900 CB 1.363 21 residues pruned to eliminate duplicates Z: 24 29.893 2.129 0.653 0.753 1.000 0.826 CB 1.414 24 residues pruned to eliminate duplicates Z: 70 40.791 2.025 0.668 0.594 0.957 0.594 CB 1.390 70 residues pruned to eliminate duplicates Z: 25 25.031 2.027 0.601 0.767 0.875 0.625 CB 1.420 25 residues pruned to eliminate duplicates Z: 25 25.687 2.088 0.631 0.690 0.917 0.667 CB 1.411 25 residues pruned to eliminate duplicates Z: 35 33.052 2.074 0.703 0.704 0.971 0.706 CB 1.373 35 residues pruned to eliminate duplicates Z: 36 31.571 2.038 0.831 0.636 0.943 0.657 CB 1.335 36 residues pruned to eliminate duplicates Z: 9 4.044 1.307 0.638 0.304 1.000 0.500 CB 0.830 9 residues pruned to eliminate duplicates Z: 36 36.658 2.091 0.818 0.670 1.000 0.714 CB 1.394 36 residues pruned to eliminate duplicates Z: 48 42.440 2.113 0.903 0.649 0.957 0.681 CB 1.400 48 residues pruned to eliminate duplicates Z: 76 40.520 2.052 0.653 0.576 0.907 0.640 CB 1.414 76 residues pruned to eliminate duplicates Z: 36 35.724 2.091 0.767 0.709 0.971 0.714 CB 1.392 36 residues pruned to eliminate duplicates Z: 36 33.365 2.106 0.819 0.688 0.943 0.743 CB 1.314 36 residues pruned to eliminate duplicates Z: 35 36.260 2.108 0.850 0.722 0.941 0.676 CB 1.386 35 residues pruned to eliminate duplicates Z: 79 40.757 1.995 0.734 0.586 0.923 0.564 CB 1.331 79 residues pruned to eliminate duplicates Z: 36 35.030 2.094 0.860 0.688 0.971 0.686 CB 1.317 36 residues pruned to eliminate duplicates Z: 57 40.484 2.087 0.819 0.556 0.946 0.679 CB 1.425 57 residues pruned to eliminate duplicates Z: 60 37.303 2.062 0.763 0.555 0.898 0.661 CB 1.409 60 residues pruned to eliminate duplicates Z: 109 53.463 2.070 0.704 0.566 0.935 0.648 CB 1.463 109 residues pruned to eliminate duplicates Z: 37 33.857 2.062 0.744 0.654 0.972 0.667 CB 1.399 37 residues pruned to eliminate duplicates Z: 69 45.421 2.093 0.750 0.601 0.941 0.721 CB 1.452 69 residues pruned to eliminate duplicates Z: 60 39.716 2.016 0.867 0.559 0.966 0.593 CB 1.343 60 residues pruned to eliminate duplicates Z: 50 37.507 2.048 0.681 0.617 0.980 0.673 CB 1.422 49 residues pruned to eliminate duplicates Z: 6 6.660 1.934 0.700 0.418 0.800 0.200 CA 1.233 6 residues pruned to eliminate duplicates Z: 55 29.921 1.910 0.639 0.605 0.907 0.630 CB 1.297 55 residues pruned to eliminate duplicates Z: 19 23.200 2.128 0.819 0.461 0.944 0.611 CA 1.556 19 residues pruned to eliminate duplicates Z: 68 42.741 2.054 0.797 0.563 0.955 0.597 CB 1.394 68 residues pruned to eliminate duplicates Z: 13 11.368 2.070 0.529 0.386 0.833 0.667 CA 1.403 13 residues pruned to eliminate duplicates Z: 20 16.604 2.055 0.772 0.412 0.842 0.632 CA 1.362 20 residues pruned to eliminate duplicates Z: 81 43.861 2.078 0.682 0.563 0.938 0.550 CB 1.409 82 residues pruned to eliminate duplicates Z: 6 3.086 1.576 0.004 0.443 1.000 1.000 CA 0.924 6 residues pruned to eliminate duplicates Z: 73 41.461 2.050 0.730 0.567 0.931 0.639 CB 1.388 73 residues pruned to eliminate duplicates Z: 38 26.539 2.006 0.602 0.554 0.919 0.541 CB 1.402 38 residues pruned to eliminate duplicates Z: 34 16.203 1.787 0.540 0.368 0.879 0.424 CB 1.344 34 residues pruned to eliminate duplicates Z: 54 39.339 2.041 0.729 0.600 1.000 0.623 CB 1.392 54 residues pruned to eliminate duplicates Z: 23 20.280 1.990 0.812 0.361 0.955 0.545 CA 1.459 23 residues pruned to eliminate duplicates Z: 74 43.506 2.022 0.730 0.602 0.945 0.562 CB 1.397 74 residues pruned to eliminate duplicates Z: 97 52.965 2.083 0.735 0.594 0.917 0.594 CB 1.492 97 residues pruned to eliminate duplicates Z: 40 29.823 2.046 0.750 0.547 0.897 0.538 CB 1.420 40 residues pruned to eliminate duplicates Z: 32 18.422 1.876 0.491 0.508 0.903 0.387 CB 1.299 32 residues pruned to eliminate duplicates Z: 68 40.635 2.051 0.744 0.584 0.925 0.507 CB 1.383 68 residues pruned to eliminate duplicates Z: 23 15.501 1.966 0.533 0.584 0.773 0.364 CB 1.308 23 residues pruned to eliminate duplicates Z: 21 15.858 1.948 0.511 0.621 0.750 0.400 CB 1.433 21 residues pruned to eliminate duplicates Z: 42 27.965 2.011 0.767 0.512 0.878 0.537 CB 1.383 42 residues pruned to eliminate duplicates Z: 26 22.968 1.944 0.703 0.583 0.880 0.440 CB 1.455 26 residues pruned to eliminate duplicates Z: 22 18.029 1.951 0.666 0.635 0.857 0.476 CB 1.244 22 residues pruned to eliminate duplicates Z: 17 16.492 1.965 0.545 0.660 0.750 0.625 CB 1.561 17 residues pruned to eliminate duplicates Z: 40 32.510 2.035 0.853 0.534 0.923 0.538 CB 1.446 40 residues pruned to eliminate duplicates Z: 56 36.855 1.991 0.743 0.653 0.945 0.636 CB 1.313 56 residues pruned to eliminate duplicates Z: 23 17.125 1.908 0.523 0.560 0.818 0.409 CB 1.449 23 residues pruned to eliminate duplicates Z: 21 21.028 1.980 0.643 0.625 0.900 0.450 CB 1.428 21 residues pruned to eliminate duplicates Z: 40 23.938 1.985 0.608 0.515 0.821 0.410 CB 1.441 40 residues pruned to eliminate duplicates Z: 22 18.075 1.938 0.645 0.595 0.810 0.429 CB 1.396 22 residues pruned to eliminate duplicates Z: 23 18.319 1.949 0.669 0.595 0.818 0.409 CB 1.340 23 residues pruned to eliminate duplicates Z: 59 34.319 2.075 0.559 0.574 0.845 0.552 CB 1.536 59 residues pruned to eliminate duplicates Z: 21 16.986 1.982 0.486 0.613 0.800 0.350 CB 1.448 21 residues pruned to eliminate duplicates Z: 7 2.562 1.557 0.104 0.537 0.667 0.333 CB 0.880 7 residues pruned to eliminate duplicates Z: 9 7.229 1.713 0.250 0.309 1.000 0.625 CA 1.476 Z: 7 4.485 1.538 0.386 0.437 0.833 0.500 C 1.101 7 residues pruned to eliminate duplicates Z: 37 36.712 2.111 0.666 0.605 1.000 0.667 CB 1.575 37 residues pruned to eliminate duplicates Z: 36 35.709 2.134 0.771 0.592 0.971 0.571 CB 1.506 36 residues pruned to eliminate duplicates Z: 36 33.221 2.117 0.591 0.614 0.943 0.686 CB 1.588 36 residues pruned to eliminate duplicates Z: 35 34.477 2.181 0.639 0.611 0.941 0.706 CB 1.582 35 residues pruned to eliminate duplicates Z: 6 7.189 1.671 0.210 0.828 1.000 1.000 CB 1.197 6 residues pruned to eliminate duplicates Z: 6 8.569 1.664 0.420 0.851 1.000 1.000 CB 1.201 6 residues pruned to eliminate duplicates Z: 9 6.746 1.537 0.539 0.780 1.000 1.000 CB 0.788 8 residues pruned to eliminate duplicates Z: 9 5.238 1.544 0.558 0.709 0.750 0.625 CB 0.849 9 residues pruned to eliminate duplicates Z: 6 4.089 1.418 0.562 0.205 1.000 0.400 CA 1.171 6 residues pruned to eliminate duplicates Z: 12 12.503 1.919 0.691 0.460 0.909 0.636 CA 1.331 12 residues pruned to eliminate duplicates Z: 37 35.464 1.930 1.083 0.616 0.944 0.583 CB 1.394 37 residues pruned to eliminate duplicates Z: 35 38.326 2.030 1.072 0.650 0.971 0.588 CB 1.401 35 residues pruned to eliminate duplicates Z: 47 41.330 2.076 1.034 0.598 1.000 0.674 CB 1.315 47 residues pruned to eliminate duplicates Z: 50 33.621 2.044 0.821 0.541 0.918 0.571 CB 1.349 50 residues pruned to eliminate duplicates Z: 25 18.365 2.038 0.669 0.446 0.917 0.667 CB 1.270 25 residues pruned to eliminate duplicates Z: 57 33.739 2.028 0.799 0.538 0.911 0.661 CB 1.307 57 residues pruned to eliminate duplicates Z: 21 18.506 2.090 0.759 0.430 0.950 0.650 CB 1.274 21 residues pruned to eliminate duplicates Z: 48 39.746 2.043 0.955 0.594 0.979 0.681 CB 1.356 48 residues pruned to eliminate duplicates Z: 21 16.494 2.083 0.670 0.463 0.800 0.500 CB 1.375 21 residues pruned to eliminate duplicates Z: 23 19.832 2.070 0.691 0.456 0.955 0.591 CB 1.324 23 residues pruned to eliminate duplicates Z: 25 14.156 1.994 0.674 0.368 0.792 0.417 CB 1.259 25 residues pruned to eliminate duplicates Z: 22 23.032 2.110 0.802 0.463 1.000 0.571 CB 1.373 22 residues pruned to eliminate duplicates Z: 23 21.155 2.079 0.763 0.434 0.955 0.500 CB 1.381 23 residues pruned to eliminate duplicates Z: 22 19.912 2.081 0.782 0.445 0.905 0.667 CB 1.370 22 residues pruned to eliminate duplicates Z: 7 2.877 1.924 0.096 0.201 0.667 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 23 23.073 2.095 0.834 0.486 0.955 0.636 CB 1.360 23 residues pruned to eliminate duplicates Z: 18 14.080 2.017 0.550 0.414 0.882 0.471 CB 1.353 18 residues pruned to eliminate duplicates Z: 33 20.007 2.049 0.609 0.337 0.906 0.344 CB 1.413 33 residues pruned to eliminate duplicates Z: 21 12.138 2.060 0.657 0.387 0.850 0.450 CB 1.055 21 residues pruned to eliminate duplicates Z: 32 22.789 2.092 0.717 0.407 0.903 0.548 CB 1.390 32 residues pruned to eliminate duplicates Z: 11 11.629 2.111 0.566 0.306 0.900 0.500 CB 1.533 11 residues pruned to eliminate duplicates Z: 32 19.699 2.047 0.728 0.394 0.839 0.548 CB 1.334 32 residues pruned to eliminate duplicates Z: 9 9.376 2.104 0.417 0.343 0.875 0.375 CB 1.508 9 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 67 B: 132 C: 7 D: 9 CC for partial structure against native data = 43.65 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.412, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1427 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 31.750 2.142 0.872 0.838 0.909 0.682 CB 1.388 B: 15 37.219 2.269 0.888 0.900 0.929 0.857 CB 1.787 C: 17 40.465 2.248 0.936 0.844 1.000 0.750 CB 1.730 15 residues pruned to eliminate duplicates D: 15 39.826 2.253 0.910 0.927 1.000 0.929 CB 1.733 15 residues pruned to eliminate duplicates E: 19 41.945 2.256 0.884 0.853 1.000 0.833 CB 1.720 F: 17 32.709 2.202 0.819 0.787 0.938 0.688 CB 1.691 17 residues pruned to eliminate duplicates G: 17 31.809 2.211 0.530 0.837 1.000 0.875 CB 1.758 17 residues pruned to eliminate duplicates H: 17 32.815 2.284 0.680 0.841 0.938 0.688 CB 1.701 17 residues pruned to eliminate duplicates I: 17 36.788 2.254 0.790 0.877 1.000 0.625 CB 1.656 17 residues pruned to eliminate duplicates J: 18 36.160 2.231 1.009 0.815 0.882 0.647 CB 1.687 18 residues pruned to eliminate duplicates K: 18 39.609 2.181 0.994 0.819 1.000 0.765 CB 1.675 17 residues pruned to eliminate duplicates L: 18 36.585 2.208 1.052 0.938 1.000 0.647 CB 1.363 23 residues pruned to eliminate duplicates M: 16 34.960 2.267 0.687 0.870 1.000 0.933 CB 1.723 16 residues pruned to eliminate duplicates N: 19 33.220 2.188 0.766 0.923 1.000 0.611 CB 1.425 18 residues pruned to eliminate duplicates O: 19 35.895 2.269 0.800 0.814 0.944 0.778 CB 1.669 18 residues pruned to eliminate duplicates P: 21 27.011 2.142 0.599 0.845 0.950 0.750 CB 1.380 21 residues pruned to eliminate duplicates Q: 10 10.996 2.099 0.678 0.370 0.778 0.333 CA 1.539 R: 17 43.255 2.279 0.994 0.881 1.000 0.938 CB 1.723 17 residues pruned to eliminate duplicates S: 17 37.443 2.204 0.847 0.851 1.000 0.750 CB 1.702 17 residues pruned to eliminate duplicates T: 20 34.720 2.216 0.687 0.818 0.947 0.737 CB 1.706 21 residues pruned to eliminate duplicates U: 42 28.387 2.097 0.583 0.476 0.951 0.585 CB 1.440 10 residues pruned to eliminate duplicates V: 20 31.401 2.225 0.616 0.807 0.947 0.684 CB 1.618 20 residues pruned to eliminate duplicates W: 19 35.644 2.242 0.835 0.822 0.889 0.833 CB 1.737 19 residues pruned to eliminate duplicates X: 18 42.456 2.237 0.917 0.850 1.000 0.941 CB 1.778 17 residues pruned to eliminate duplicates Y: 18 45.548 2.342 0.973 0.869 1.000 0.706 CB 1.747 19 residues pruned to eliminate duplicates Z: 6 8.339 1.815 0.699 0.636 0.800 0.400 N 1.331 Z: 18 35.094 2.105 0.996 0.943 1.000 0.647 CB 1.404 Z: 18 38.887 2.119 1.232 0.940 1.000 0.706 CB 1.385 18 residues pruned to eliminate duplicates Z: 19 37.204 2.269 0.884 0.794 0.944 0.833 CB 1.679 19 residues pruned to eliminate duplicates Z: 35 36.577 2.217 0.573 0.585 0.971 0.706 CB 1.707 30 residues pruned to eliminate duplicates Z: 18 39.686 2.223 0.881 0.849 1.000 0.824 CB 1.707 18 residues pruned to eliminate duplicates Z: 23 21.643 1.991 0.560 0.838 0.864 0.727 CB 1.285 23 residues pruned to eliminate duplicates Z: 20 35.721 2.210 0.654 0.805 1.000 0.789 CA 1.717 20 residues pruned to eliminate duplicates Z: 18 26.353 2.119 0.880 0.828 0.824 0.588 CB 1.466 18 residues pruned to eliminate duplicates Z: 16 20.777 1.922 0.514 0.852 1.000 0.600 CB 1.364 Z: 18 39.414 2.185 1.049 0.793 1.000 0.706 CB 1.651 19 residues pruned to eliminate duplicates Z: 16 17.214 1.969 0.546 0.808 0.933 0.667 CB 1.197 16 residues pruned to eliminate duplicates Z: 7 10.105 1.907 0.221 0.833 1.000 0.833 CB 1.329 7 residues pruned to eliminate duplicates Z: 20 33.952 2.167 0.929 0.903 0.947 0.579 CB 1.402 20 residues pruned to eliminate duplicates Z: 19 35.385 2.078 1.022 0.940 1.000 0.722 CB 1.378 18 residues pruned to eliminate duplicates Z: 20 33.400 2.032 1.085 0.935 0.947 0.789 CB 1.331 20 residues pruned to eliminate duplicates Z: 19 29.418 2.179 0.766 0.881 0.944 0.833 CB 1.381 19 residues pruned to eliminate duplicates Z: 36 34.860 2.095 0.757 0.695 0.943 0.629 CB 1.421 18 residues pruned to eliminate duplicates Z: 18 33.238 2.102 0.873 0.933 1.000 0.824 CB 1.428 18 residues pruned to eliminate duplicates Z: 24 14.880 1.933 0.583 0.435 0.783 0.391 CB 1.385 24 residues pruned to eliminate duplicates Z: 15 20.653 2.085 0.428 0.825 1.000 0.786 CB 1.400 15 residues pruned to eliminate duplicates Z: 16 16.414 1.922 0.295 0.813 1.000 0.467 CB 1.296 16 residues pruned to eliminate duplicates Z: 20 32.955 2.200 0.785 0.899 0.947 0.842 CB 1.452 20 residues pruned to eliminate duplicates Z: 36 35.740 2.187 0.699 0.589 0.943 0.743 CB 1.584 36 residues pruned to eliminate duplicates Z: 20 21.226 2.137 0.485 0.807 0.895 0.737 CB 1.312 20 residues pruned to eliminate duplicates Z: 20 32.259 2.157 0.683 0.913 1.000 0.737 CB 1.443 20 residues pruned to eliminate duplicates Z: 57 34.357 2.068 0.789 0.481 0.911 0.607 CB 1.389 52 residues pruned to eliminate duplicates Z: 18 37.107 2.216 0.899 0.846 0.941 0.647 CB 1.688 18 residues pruned to eliminate duplicates Z: 7 9.522 1.968 0.385 0.590 0.833 0.667 CA 1.571 7 residues pruned to eliminate duplicates Z: 38 37.433 2.103 0.725 0.568 1.000 0.622 CB 1.588 18 residues pruned to eliminate duplicates Z: 65 38.301 2.075 0.766 0.554 0.922 0.531 CB 1.345 65 residues pruned to eliminate duplicates Z: 15 10.117 1.985 0.537 0.391 0.857 0.500 CB 1.161 15 residues pruned to eliminate duplicates Z: 20 40.128 2.249 0.797 0.828 1.000 0.789 CB 1.715 20 residues pruned to eliminate duplicates Z: 16 41.528 2.278 0.981 0.897 1.000 0.933 CB 1.702 16 residues pruned to eliminate duplicates Z: 19 30.725 2.052 0.779 0.917 1.000 0.889 CB 1.400 19 residues pruned to eliminate duplicates Z: 16 19.468 1.919 0.585 0.818 0.867 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 36 35.704 2.050 0.960 0.640 0.943 0.629 CB 1.397 37 residues pruned to eliminate duplicates Z: 21 23.059 2.168 0.702 0.458 0.950 0.550 CA 1.536 21 residues pruned to eliminate duplicates Z: 15 13.891 1.936 0.253 0.815 0.857 0.571 CB 1.358 15 residues pruned to eliminate duplicates Z: 17 18.039 1.914 0.503 0.786 1.000 0.500 CB 1.219 17 residues pruned to eliminate duplicates Z: 19 35.857 2.235 0.828 0.778 0.944 0.722 CB 1.714 19 residues pruned to eliminate duplicates Z: 19 30.125 2.184 0.684 0.937 1.000 0.833 CB 1.344 19 residues pruned to eliminate duplicates Z: 70 42.896 2.094 0.652 0.618 0.957 0.667 CB 1.396 52 residues pruned to eliminate duplicates Z: 21 32.769 2.208 0.718 0.858 1.000 0.850 CB 1.422 21 residues pruned to eliminate duplicates Z: 36 36.685 2.179 0.677 0.595 0.971 0.686 CB 1.596 36 residues pruned to eliminate duplicates Z: 7 8.916 2.020 0.245 0.840 0.833 0.833 CB 1.296 7 residues pruned to eliminate duplicates Z: 61 34.519 2.064 0.660 0.495 0.900 0.683 CB 1.452 76 residues pruned to eliminate duplicates Z: 31 35.735 2.147 0.719 0.631 0.967 0.667 CB 1.617 34 residues pruned to eliminate duplicates Z: 40 30.022 2.086 0.613 0.527 0.897 0.615 CB 1.550 40 residues pruned to eliminate duplicates Z: 7 7.279 1.802 0.797 0.230 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 18 31.905 2.166 0.721 0.849 0.941 0.706 CB 1.635 18 residues pruned to eliminate duplicates Z: 52 35.070 2.094 0.545 0.612 0.882 0.549 CB 1.547 46 residues pruned to eliminate duplicates Z: 19 32.964 2.071 0.961 0.935 1.000 0.944 CB 1.333 19 residues pruned to eliminate duplicates Z: 54 41.598 2.116 0.827 0.595 0.943 0.604 CB 1.432 54 residues pruned to eliminate duplicates Z: 19 41.246 2.201 1.012 0.852 0.944 0.722 CA 1.720 19 residues pruned to eliminate duplicates Z: 15 19.614 2.070 0.511 0.793 1.000 0.571 CB 1.296 Z: 19 37.708 2.269 0.833 0.848 1.000 0.667 CB 1.586 19 residues pruned to eliminate duplicates Z: 36 33.111 2.122 0.604 0.574 0.971 0.657 CB 1.575 36 residues pruned to eliminate duplicates Z: 19 34.442 2.060 0.982 0.928 1.000 0.889 CB 1.393 19 residues pruned to eliminate duplicates Z: 15 18.099 1.969 0.400 0.811 0.929 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 16 17.229 1.978 0.390 0.812 1.000 0.333 CB 1.233 16 residues pruned to eliminate duplicates Z: 19 31.254 2.029 0.954 0.939 1.000 0.778 CB 1.292 19 residues pruned to eliminate duplicates Z: 10 5.985 1.838 0.193 0.475 0.778 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 10 8.908 1.805 0.647 0.528 0.889 0.444 CA 1.093 10 residues pruned to eliminate duplicates Z: 19 31.739 2.191 0.776 0.936 0.944 0.778 CB 1.418 19 residues pruned to eliminate duplicates Z: 16 17.869 1.974 0.666 0.794 0.867 0.600 CB 1.251 16 residues pruned to eliminate duplicates Z: 18 41.617 2.309 0.853 0.851 1.000 0.824 CB 1.747 18 residues pruned to eliminate duplicates Z: 13 11.533 2.092 0.626 0.373 0.917 0.417 CB 1.222 13 residues pruned to eliminate duplicates Z: 19 27.922 2.169 0.597 0.930 1.000 1.000 CB 1.328 19 residues pruned to eliminate duplicates Z: 19 32.891 2.196 0.840 0.922 0.944 0.722 CB 1.429 19 residues pruned to eliminate duplicates Z: 112 51.940 2.097 0.657 0.591 0.910 0.649 CB 1.429 112 residues pruned to eliminate duplicates Z: 19 33.573 2.218 0.531 0.869 0.944 0.722 CB 1.802 19 residues pruned to eliminate duplicates Z: 18 28.739 2.116 0.656 0.916 1.000 0.824 CB 1.405 18 residues pruned to eliminate duplicates Z: 16 13.022 1.951 0.504 0.752 0.733 0.467 CB 1.248 16 residues pruned to eliminate duplicates Z: 19 33.729 2.078 0.915 0.945 1.000 0.778 CB 1.382 19 residues pruned to eliminate duplicates Z: 59 50.155 2.253 0.520 0.654 0.966 0.759 CB 1.726 59 residues pruned to eliminate duplicates Z: 15 22.112 1.960 0.503 0.831 1.000 0.643 CB 1.507 15 residues pruned to eliminate duplicates Z: 6 8.954 1.980 0.707 0.643 0.800 0.600 CB 1.296 6 residues pruned to eliminate duplicates Z: 46 24.960 1.984 0.618 0.454 0.933 0.533 CB 1.302 46 residues pruned to eliminate duplicates Z: 18 30.329 2.071 0.828 0.897 1.000 0.529 CB 1.391 18 residues pruned to eliminate duplicates Z: 8 4.962 1.731 0.304 0.506 0.714 0.571 CB 1.156 8 residues pruned to eliminate duplicates Z: 20 23.805 2.129 0.750 0.544 0.947 0.684 CB 1.481 20 residues pruned to eliminate duplicates Z: 62 46.977 2.191 0.636 0.601 0.934 0.721 CB 1.630 56 residues pruned to eliminate duplicates Z: 10 7.756 1.652 0.056 0.795 1.000 0.778 CB 1.145 9 residues pruned to eliminate duplicates Z: 16 20.637 1.973 0.591 0.826 1.000 0.667 CB 1.281 16 residues pruned to eliminate duplicates Z: 19 32.047 2.068 0.803 0.940 1.000 0.944 CB 1.406 19 residues pruned to eliminate duplicates Z: 30 19.632 1.990 0.461 0.440 0.966 0.690 CB 1.383 30 residues pruned to eliminate duplicates Z: 16 17.174 1.913 0.581 0.769 0.867 0.533 CB 1.333 16 residues pruned to eliminate duplicates Z: 17 35.851 2.150 1.030 0.933 1.000 0.688 CB 1.433 17 residues pruned to eliminate duplicates Z: 30 32.587 2.198 0.668 0.650 0.862 0.655 CA 1.665 30 residues pruned to eliminate duplicates Z: 22 15.113 1.961 0.419 0.439 0.905 0.714 CB 1.395 22 residues pruned to eliminate duplicates Z: 51 32.846 2.065 0.694 0.572 0.940 0.680 CB 1.318 51 residues pruned to eliminate duplicates Z: 73 28.353 2.010 0.392 0.482 0.833 0.528 CB 1.459 73 residues pruned to eliminate duplicates Z: 8 7.924 1.944 0.219 0.545 0.857 0.714 CA 1.411 8 residues pruned to eliminate duplicates Z: 9 11.322 1.768 0.184 0.890 1.000 0.375 CB 1.375 9 residues pruned to eliminate duplicates Z: 46 24.469 2.031 0.503 0.498 0.889 0.644 CB 1.348 46 residues pruned to eliminate duplicates Z: 19 26.791 1.945 1.109 0.838 0.944 0.611 CB 1.218 19 residues pruned to eliminate duplicates Z: 25 26.282 2.025 0.522 0.856 1.000 0.833 CB 1.284 25 residues pruned to eliminate duplicates Z: 11 9.383 1.532 0.330 0.821 1.000 0.700 CB 1.103 11 residues pruned to eliminate duplicates Z: 6 10.116 1.771 0.636 0.642 1.000 0.800 C 1.368 Z: 36 33.310 2.147 0.570 0.604 0.943 0.714 CB 1.605 36 residues pruned to eliminate duplicates Z: 37 33.425 2.132 0.598 0.603 0.944 0.778 CB 1.570 37 residues pruned to eliminate duplicates Z: 18 38.144 2.102 1.289 0.942 1.000 0.588 CB 1.333 18 residues pruned to eliminate duplicates Z: 18 25.690 2.115 0.489 0.853 1.000 0.824 CB 1.463 18 residues pruned to eliminate duplicates Z: 28 24.421 1.985 0.824 0.677 0.926 0.370 CB 1.191 28 residues pruned to eliminate duplicates Z: 14 18.838 1.964 0.568 0.841 0.923 0.385 CB 1.371 13 residues pruned to eliminate duplicates Z: 54 40.699 2.121 0.818 0.581 0.943 0.604 CB 1.422 54 residues pruned to eliminate duplicates Z: 42 31.114 2.080 0.745 0.625 0.927 0.732 CB 1.284 42 residues pruned to eliminate duplicates Z: 49 34.902 2.069 0.642 0.609 0.979 0.667 CB 1.365 49 residues pruned to eliminate duplicates Z: 19 35.838 2.185 0.954 0.942 1.000 0.889 CB 1.373 19 residues pruned to eliminate duplicates Z: 31 26.114 2.049 0.546 0.587 0.900 0.667 CB 1.539 31 residues pruned to eliminate duplicates Z: 19 25.887 2.195 0.423 0.795 1.000 0.778 CB 1.509 19 residues pruned to eliminate duplicates Z: 6 10.652 2.128 0.338 0.684 1.000 1.000 CA 1.413 6 residues pruned to eliminate duplicates Z: 23 12.578 1.863 0.350 0.493 0.818 0.455 CB 1.312 23 residues pruned to eliminate duplicates Z: 14 18.561 1.991 0.492 0.866 0.846 0.769 CB 1.498 14 residues pruned to eliminate duplicates Z: 17 11.310 1.809 0.590 0.404 0.875 0.438 CB 1.243 17 residues pruned to eliminate duplicates Z: 17 32.423 2.128 0.929 0.935 1.000 0.875 CB 1.377 17 residues pruned to eliminate duplicates Z: 6 4.120 1.375 0.684 0.666 0.600 0.600 CA 1.138 6 residues pruned to eliminate duplicates Z: 18 36.101 2.101 1.048 0.951 1.000 1.000 CB 1.402 18 residues pruned to eliminate duplicates Z: 27 32.978 1.998 1.122 0.730 0.923 0.346 CB 1.344 27 residues pruned to eliminate duplicates Z: 30 35.037 2.225 0.678 0.674 0.897 0.655 CB 1.656 30 residues pruned to eliminate duplicates Z: 69 37.726 2.061 0.699 0.571 0.897 0.632 CB 1.359 69 residues pruned to eliminate duplicates Z: 16 19.445 1.910 0.544 0.817 0.933 0.600 CB 1.385 16 residues pruned to eliminate duplicates Z: 14 12.151 1.668 0.660 0.655 0.923 0.769 CB 1.142 14 residues pruned to eliminate duplicates Z: 9 9.278 1.736 0.467 0.830 1.000 0.875 CB 0.969 Z: 19 36.742 2.077 1.039 0.945 1.000 0.944 CB 1.416 19 residues pruned to eliminate duplicates Z: 8 12.397 1.999 0.501 0.871 0.857 0.429 CB 1.329 8 residues pruned to eliminate duplicates Z: 22 10.543 1.759 0.483 0.475 0.810 0.333 CB 1.118 22 residues pruned to eliminate duplicates Z: 18 39.672 2.231 1.094 0.945 1.000 0.765 CB 1.425 18 residues pruned to eliminate duplicates Z: 9 6.658 1.710 0.342 0.781 1.000 0.875 CB 0.801 9 residues pruned to eliminate duplicates Z: 15 19.424 1.967 0.534 0.791 1.000 0.786 CB 1.332 15 residues pruned to eliminate duplicates Z: 6 4.355 1.641 0.535 0.371 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 65 45.900 2.162 0.609 0.602 0.953 0.672 CB 1.570 131 residues pruned to eliminate duplicates Z: 18 39.161 2.129 1.167 0.948 1.000 0.706 CB 1.422 Z: 7 4.224 1.675 -0.249 0.615 1.000 0.667 CB 1.230 Z: 16 15.730 1.956 0.560 0.798 0.867 0.467 CB 1.184 16 residues pruned to eliminate duplicates Z: 16 16.696 1.938 0.402 0.817 0.933 0.733 CB 1.291 16 residues pruned to eliminate duplicates Z: 20 26.746 2.173 0.469 0.892 0.947 0.842 CB 1.458 20 residues pruned to eliminate duplicates Z: 37 34.223 2.123 0.583 0.603 0.944 0.722 CB 1.629 37 residues pruned to eliminate duplicates Z: 29 36.307 2.125 0.836 0.603 1.000 0.643 CB 1.594 29 residues pruned to eliminate duplicates Z: 9 7.537 1.730 0.395 0.807 0.875 0.750 CB 0.966 9 residues pruned to eliminate duplicates Z: 18 42.049 2.317 0.818 0.883 1.000 0.824 CB 1.751 18 residues pruned to eliminate duplicates Z: 57 31.440 1.967 0.849 0.529 0.893 0.607 CB 1.257 21 residues pruned to eliminate duplicates Z: 43 22.895 1.984 0.708 0.410 0.881 0.571 CB 1.300 40 residues pruned to eliminate duplicates Z: 16 18.602 1.996 0.449 0.789 1.000 0.600 CB 1.288 16 residues pruned to eliminate duplicates Z: 56 37.605 2.084 0.776 0.606 0.927 0.727 CB 1.335 56 residues pruned to eliminate duplicates Z: 35 33.194 2.092 0.758 0.678 1.000 0.706 CB 1.314 35 residues pruned to eliminate duplicates Z: 17 16.097 1.951 0.797 0.353 0.875 0.688 CB 1.538 17 residues pruned to eliminate duplicates Z: 18 39.626 2.320 0.710 0.835 1.000 0.882 CB 1.816 18 residues pruned to eliminate duplicates Z: 18 30.217 2.196 0.611 0.816 0.941 0.647 CB 1.673 18 residues pruned to eliminate duplicates Z: 16 38.033 2.247 1.064 0.872 0.933 0.667 CB 1.654 16 residues pruned to eliminate duplicates Z: 42 33.382 2.075 0.748 0.627 0.951 0.732 CB 1.341 42 residues pruned to eliminate duplicates Z: 35 35.424 2.148 0.552 0.650 0.971 0.794 CB 1.633 35 residues pruned to eliminate duplicates Z: 16 17.510 1.978 0.368 0.858 0.933 0.733 CB 1.318 16 residues pruned to eliminate duplicates Z: 11 8.675 1.859 0.382 0.464 0.900 0.700 CB 1.231 11 residues pruned to eliminate duplicates Z: 16 22.174 1.974 0.759 0.846 1.000 0.800 CB 1.225 17 residues pruned to eliminate duplicates Z: 61 46.828 2.186 0.563 0.634 0.950 0.717 CB 1.642 61 residues pruned to eliminate duplicates Z: 26 33.246 2.034 1.027 0.756 1.000 0.520 CB 1.284 26 residues pruned to eliminate duplicates Z: 6 3.875 1.484 0.301 0.442 0.800 0.600 CB 1.191 Z: 17 34.830 2.189 0.826 0.845 1.000 0.688 CB 1.620 17 residues pruned to eliminate duplicates Z: 38 33.408 2.043 0.828 0.672 0.946 0.730 CB 1.327 38 residues pruned to eliminate duplicates Z: 58 33.097 2.047 0.545 0.580 0.877 0.561 CB 1.463 58 residues pruned to eliminate duplicates Z: 9 6.464 1.699 0.336 0.835 1.000 0.875 CB 0.754 9 residues pruned to eliminate duplicates Z: 19 26.947 2.093 0.819 0.919 1.000 0.500 CB 1.176 19 residues pruned to eliminate duplicates Z: 14 13.779 2.134 0.690 0.376 0.923 0.538 CB 1.311 14 residues pruned to eliminate duplicates Z: 36 30.889 2.078 0.563 0.595 0.971 0.771 CB 1.511 36 residues pruned to eliminate duplicates Z: 19 35.557 2.020 1.263 0.939 1.000 0.611 CB 1.274 19 residues pruned to eliminate duplicates Z: 13 8.473 1.817 0.487 0.438 0.750 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 12.959 1.667 0.781 0.520 0.923 0.462 CA 1.286 14 residues pruned to eliminate duplicates Z: 8 6.684 1.596 0.507 0.789 1.000 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 17 11.470 1.734 0.597 0.413 0.938 0.438 CB 1.210 Z: 15 16.571 1.914 0.389 0.811 1.000 0.714 CB 1.271 15 residues pruned to eliminate duplicates Z: 8 4.461 1.623 0.263 0.359 0.857 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 2.977 1.631 -0.134 0.506 0.800 0.600 CB 1.172 Z: 16 7.496 1.576 0.563 0.321 0.800 0.200 CA 1.197 16 residues pruned to eliminate duplicates Z: 15 17.418 1.997 0.406 0.842 0.929 0.643 CB 1.330 15 residues pruned to eliminate duplicates Z: 34 25.980 2.038 0.546 0.599 0.939 0.606 CB 1.390 34 residues pruned to eliminate duplicates Z: 9 6.238 1.744 0.257 0.832 0.875 0.750 CB 0.863 9 residues pruned to eliminate duplicates Z: 18 40.098 2.319 0.712 0.875 1.000 0.882 CB 1.782 18 residues pruned to eliminate duplicates Z: 10 9.684 1.597 0.141 0.887 1.000 0.556 O 1.277 10 residues pruned to eliminate duplicates Z: 35 33.750 2.103 0.533 0.672 0.941 0.765 CB 1.626 35 residues pruned to eliminate duplicates Z: 29 31.495 2.052 0.831 0.748 1.000 0.679 CB 1.269 29 residues pruned to eliminate duplicates Z: 9 7.267 1.719 0.451 0.757 0.750 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 22 33.926 2.191 0.929 0.851 0.952 0.524 CB 1.362 22 residues pruned to eliminate duplicates Z: 14 9.307 1.802 0.232 0.474 0.923 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 6 6.025 1.843 0.354 0.405 1.000 0.600 CB 1.194 Z: 22 18.663 1.975 0.506 0.495 0.905 0.524 CB 1.521 32 residues pruned to eliminate duplicates Z: 9 6.391 1.642 0.344 0.768 1.000 0.750 CB 0.807 9 residues pruned to eliminate duplicates Z: 14 12.971 1.989 0.224 0.808 0.846 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 39 25.954 2.042 0.450 0.543 0.921 0.632 CB 1.481 39 residues pruned to eliminate duplicates Z: 17 39.527 2.245 0.835 0.877 1.000 0.750 CB 1.742 17 residues pruned to eliminate duplicates Z: 51 35.586 2.017 0.886 0.577 0.920 0.560 CB 1.336 51 residues pruned to eliminate duplicates Z: 28 34.176 2.068 0.943 0.776 1.000 0.778 CB 1.283 28 residues pruned to eliminate duplicates Z: 55 35.077 2.067 0.723 0.596 0.963 0.648 CB 1.271 55 residues pruned to eliminate duplicates Z: 19 23.356 1.994 0.693 0.611 1.000 0.833 CB 1.469 19 residues pruned to eliminate duplicates Z: 11 10.114 1.888 0.508 0.402 0.800 0.400 CB 1.558 11 residues pruned to eliminate duplicates Z: 6 2.985 1.830 -0.195 0.503 0.800 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 19 31.064 2.023 1.272 0.871 0.944 0.444 CB 1.230 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 29.780 2.050 0.955 0.730 0.920 0.680 CB 1.314 26 residues pruned to eliminate duplicates Z: 29 28.153 1.963 0.910 0.684 0.929 0.679 CB 1.290 29 residues pruned to eliminate duplicates Z: 26 29.832 2.038 0.952 0.739 0.920 0.640 CB 1.316 26 residues pruned to eliminate duplicates Z: 18 38.073 2.144 1.142 0.950 1.000 0.941 CB 1.387 18 residues pruned to eliminate duplicates Z: 20 34.903 1.978 1.173 0.917 1.000 0.632 CB 1.314 20 residues pruned to eliminate duplicates Z: 21 34.596 2.080 1.040 0.802 1.000 0.750 CB 1.400 21 residues pruned to eliminate duplicates Z: 26 32.137 2.064 0.944 0.748 0.960 0.680 CB 1.337 26 residues pruned to eliminate duplicates Z: 36 29.473 2.008 0.797 0.637 0.914 0.543 CB 1.329 36 residues pruned to eliminate duplicates Z: 47 35.594 2.040 0.841 0.576 0.935 0.587 CB 1.389 47 residues pruned to eliminate duplicates Z: 27 30.985 2.054 0.894 0.706 0.962 0.615 CB 1.348 27 residues pruned to eliminate duplicates Z: 25 23.562 1.942 1.054 0.699 0.875 0.500 CB 1.149 25 residues pruned to eliminate duplicates Z: 24 27.031 1.951 1.061 0.673 0.913 0.565 CB 1.309 24 residues pruned to eliminate duplicates Z: 26 31.319 2.070 0.971 0.745 0.920 0.640 CB 1.341 26 residues pruned to eliminate duplicates Z: 28 26.821 1.952 0.895 0.677 0.963 0.556 CB 1.231 28 residues pruned to eliminate duplicates Z: 49 35.306 2.018 0.874 0.627 0.979 0.646 CB 1.221 49 residues pruned to eliminate duplicates Z: 25 36.027 2.084 1.067 0.779 1.000 0.667 CB 1.335 25 residues pruned to eliminate duplicates Z: 28 31.432 2.008 0.991 0.758 1.000 0.667 CB 1.203 28 residues pruned to eliminate duplicates Z: 26 36.315 2.066 1.129 0.777 1.000 0.800 CB 1.293 26 residues pruned to eliminate duplicates Z: 27 33.414 2.050 1.009 0.748 0.962 0.462 CB 1.327 27 residues pruned to eliminate duplicates Z: 27 33.743 2.046 1.006 0.739 0.962 0.692 CB 1.354 27 residues pruned to eliminate duplicates Z: 27 31.168 2.019 1.056 0.717 0.962 0.692 CB 1.258 27 residues pruned to eliminate duplicates Z: 26 34.750 2.078 1.083 0.734 1.000 0.640 CB 1.301 26 residues pruned to eliminate duplicates Z: 35 32.340 2.004 0.895 0.646 0.971 0.618 CB 1.313 35 residues pruned to eliminate duplicates Z: 36 36.758 2.046 1.022 0.676 0.971 0.600 CB 1.315 36 residues pruned to eliminate duplicates Z: 35 39.912 2.045 1.075 0.692 0.971 0.735 CB 1.394 35 residues pruned to eliminate duplicates Z: 49 38.078 2.033 0.870 0.575 0.958 0.542 CB 1.403 49 residues pruned to eliminate duplicates Z: 50 34.280 2.003 0.901 0.551 0.918 0.612 CB 1.333 50 residues pruned to eliminate duplicates Z: 35 38.130 2.033 1.052 0.643 0.971 0.471 CB 1.413 35 residues pruned to eliminate duplicates Z: 10 17.018 2.055 0.784 0.484 1.000 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 37 30.870 1.976 0.976 0.608 0.889 0.583 CB 1.337 37 residues pruned to eliminate duplicates Z: 56 39.151 2.055 0.880 0.560 0.927 0.691 CB 1.390 56 residues pruned to eliminate duplicates Z: 48 38.350 2.070 0.876 0.610 0.957 0.766 CB 1.356 48 residues pruned to eliminate duplicates Z: 63 45.510 2.070 0.944 0.620 0.968 0.629 CB 1.325 63 residues pruned to eliminate duplicates Z: 32 16.733 1.998 0.617 0.331 0.903 0.452 CB 1.240 32 residues pruned to eliminate duplicates Z: 52 30.728 2.001 0.835 0.543 0.941 0.529 CB 1.194 52 residues pruned to eliminate duplicates Z: 50 40.836 2.033 0.941 0.620 0.980 0.571 CB 1.347 50 residues pruned to eliminate duplicates Z: 49 37.495 2.047 0.884 0.599 0.958 0.604 CB 1.332 49 residues pruned to eliminate duplicates Z: 49 38.670 2.093 0.952 0.583 0.917 0.604 CB 1.375 49 residues pruned to eliminate duplicates Z: 47 41.279 2.089 0.963 0.618 0.957 0.652 CB 1.388 47 residues pruned to eliminate duplicates Z: 46 40.076 2.099 0.940 0.606 0.978 0.622 CB 1.356 46 residues pruned to eliminate duplicates Z: 12 10.554 2.080 0.385 0.497 0.818 0.455 CB 1.354 12 residues pruned to eliminate duplicates Z: 28 24.000 2.127 0.625 0.443 0.963 0.593 CB 1.471 28 residues pruned to eliminate duplicates Z: 57 40.320 2.079 0.937 0.551 0.911 0.536 CB 1.398 57 residues pruned to eliminate duplicates Z: 8 6.390 1.621 0.479 0.475 0.857 0.429 C 1.205 8 residues pruned to eliminate duplicates Z: 15 11.776 1.978 0.429 0.486 1.000 0.357 CB 1.130 15 residues pruned to eliminate duplicates Z: 58 38.801 2.083 0.845 0.526 0.877 0.474 CB 1.486 58 residues pruned to eliminate duplicates Z: 40 27.187 2.100 0.729 0.467 0.846 0.538 CB 1.465 40 residues pruned to eliminate duplicates Z: 8 8.770 2.049 0.610 0.489 0.857 0.714 CA 1.185 8 residues pruned to eliminate duplicates Z: 57 38.142 2.075 0.824 0.544 0.946 0.696 CB 1.362 57 residues pruned to eliminate duplicates Z: 13 7.197 1.936 0.488 0.269 0.667 0.333 CA 1.406 13 residues pruned to eliminate duplicates Z: 38 27.295 2.101 0.655 0.566 0.919 0.514 CB 1.318 38 residues pruned to eliminate duplicates Z: 67 45.360 2.113 0.779 0.619 0.970 0.576 CB 1.369 67 residues pruned to eliminate duplicates Z: 17 17.904 2.118 0.468 0.732 0.875 0.562 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 15.609 1.992 0.548 0.671 0.875 0.438 CB 1.234 17 residues pruned to eliminate duplicates Z: 16 17.198 2.069 0.553 0.695 0.867 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 21 20.655 2.070 0.424 0.638 0.950 0.550 CB 1.449 21 residues pruned to eliminate duplicates Z: 16 18.111 1.976 0.491 0.707 0.933 0.400 CB 1.408 16 residues pruned to eliminate duplicates Z: 18 18.584 2.074 0.541 0.612 0.882 0.588 CB 1.438 18 residues pruned to eliminate duplicates Z: 17 20.235 2.092 0.481 0.704 0.938 0.438 CB 1.447 17 residues pruned to eliminate duplicates Z: 17 20.893 2.052 0.622 0.669 0.938 0.438 CB 1.432 17 residues pruned to eliminate duplicates Z: 18 19.602 1.956 0.640 0.683 0.941 0.647 CB 1.331 18 residues pruned to eliminate duplicates Z: 33 32.538 2.198 0.792 0.601 0.938 0.625 CB 1.415 33 residues pruned to eliminate duplicates Z: 24 18.243 1.892 0.682 0.543 0.826 0.391 CB 1.387 24 residues pruned to eliminate duplicates Z: 15 22.994 2.119 0.613 0.764 1.000 0.714 CB 1.422 17 residues pruned to eliminate duplicates Z: 15 18.844 2.076 0.612 0.814 0.929 0.857 CB 1.234 15 residues pruned to eliminate duplicates Z: 28 29.606 2.112 0.789 0.740 0.926 0.852 CB 1.313 28 residues pruned to eliminate duplicates Z: 37 30.628 2.074 0.636 0.669 0.944 0.639 CB 1.363 37 residues pruned to eliminate duplicates Z: 28 30.809 2.089 0.821 0.756 0.963 0.778 CB 1.289 28 residues pruned to eliminate duplicates Z: 54 31.159 2.015 0.686 0.557 0.868 0.698 CB 1.373 54 residues pruned to eliminate duplicates Z: 52 35.015 2.076 0.744 0.636 0.882 0.686 CB 1.351 52 residues pruned to eliminate duplicates Z: 37 34.649 2.118 0.734 0.670 0.944 0.667 CB 1.423 37 residues pruned to eliminate duplicates Z: 110 51.154 2.090 0.679 0.581 0.899 0.578 CB 1.437 110 residues pruned to eliminate duplicates Z: 51 38.436 2.110 0.717 0.620 0.960 0.640 CB 1.396 51 residues pruned to eliminate duplicates Z: 49 37.329 2.115 0.721 0.610 0.958 0.646 CB 1.391 49 residues pruned to eliminate duplicates Z: 50 33.792 2.100 0.676 0.610 0.918 0.612 CB 1.345 50 residues pruned to eliminate duplicates Z: 37 31.606 2.069 0.823 0.684 0.861 0.611 CB 1.370 37 residues pruned to eliminate duplicates Z: 47 37.280 2.142 0.821 0.667 0.935 0.696 CB 1.292 47 residues pruned to eliminate duplicates Z: 67 44.199 2.115 0.734 0.617 0.924 0.636 CB 1.437 67 residues pruned to eliminate duplicates Z: 19 34.963 2.214 0.982 0.947 0.944 0.667 CB 1.374 19 residues pruned to eliminate duplicates Z: 28 31.011 2.088 0.841 0.728 0.926 0.630 CB 1.365 28 residues pruned to eliminate duplicates Z: 27 34.051 2.120 0.865 0.767 1.000 0.692 CB 1.333 27 residues pruned to eliminate duplicates Z: 55 33.231 2.047 0.709 0.571 0.907 0.667 CB 1.330 55 residues pruned to eliminate duplicates Z: 37 35.887 2.082 0.822 0.687 0.972 0.556 CB 1.366 37 residues pruned to eliminate duplicates Z: 23 34.117 2.152 0.901 0.767 1.000 0.864 CB 1.404 23 residues pruned to eliminate duplicates Z: 51 36.455 2.091 0.687 0.597 0.960 0.680 CB 1.387 51 residues pruned to eliminate duplicates Z: 28 34.813 2.109 0.879 0.735 1.000 0.704 CB 1.369 28 residues pruned to eliminate duplicates Z: 8 4.826 1.582 0.630 0.538 0.714 0.714 CA 0.954 8 residues pruned to eliminate duplicates Z: 51 33.902 2.079 0.711 0.582 0.960 0.700 CB 1.298 51 residues pruned to eliminate duplicates Z: 21 18.688 2.103 0.719 0.442 0.900 0.650 CB 1.364 21 residues pruned to eliminate duplicates Z: 22 17.848 2.054 0.679 0.437 0.857 0.714 CB 1.407 22 residues pruned to eliminate duplicates Z: 21 19.219 2.126 0.611 0.455 0.900 0.700 CB 1.460 21 residues pruned to eliminate duplicates Z: 52 34.966 2.075 0.610 0.581 1.000 0.608 CB 1.355 52 residues pruned to eliminate duplicates Z: 49 38.976 2.103 0.722 0.623 1.000 0.792 CB 1.384 49 residues pruned to eliminate duplicates Z: 68 42.077 2.091 0.605 0.592 0.985 0.642 CB 1.423 68 residues pruned to eliminate duplicates Z: 50 36.519 2.103 0.631 0.616 0.959 0.714 CB 1.421 50 residues pruned to eliminate duplicates Z: 7 7.380 1.694 0.369 0.480 1.000 0.833 CA 1.326 7 residues pruned to eliminate duplicates Z: 49 36.926 2.114 0.686 0.612 0.958 0.646 CB 1.403 49 residues pruned to eliminate duplicates Z: 7 6.452 1.883 0.328 0.326 1.000 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 65 31.146 2.096 0.500 0.486 0.875 0.547 CB 1.435 65 residues pruned to eliminate duplicates Z: 8 7.757 1.748 0.429 0.515 0.857 0.571 CA 1.350 8 residues pruned to eliminate duplicates Z: 110 54.774 2.090 0.699 0.561 0.945 0.661 CB 1.474 112 residues pruned to eliminate duplicates Z: 6 5.575 1.689 0.461 0.374 1.000 0.400 CA 1.156 6 residues pruned to eliminate duplicates Z: 63 34.288 2.089 0.579 0.510 0.871 0.548 CB 1.501 63 residues pruned to eliminate duplicates Z: 20 19.361 2.061 0.591 0.550 0.842 0.421 CB 1.532 20 residues pruned to eliminate duplicates Z: 68 39.213 2.087 0.659 0.574 0.925 0.687 CB 1.392 68 residues pruned to eliminate duplicates Z: 65 32.898 2.074 0.525 0.474 0.891 0.500 CB 1.498 65 residues pruned to eliminate duplicates Z: 55 29.683 1.989 0.545 0.556 0.889 0.556 CB 1.400 55 residues pruned to eliminate duplicates Z: 22 16.696 1.905 0.581 0.605 0.905 0.381 CB 1.210 22 residues pruned to eliminate duplicates Z: 39 21.516 2.021 0.431 0.497 0.895 0.500 CB 1.353 39 residues pruned to eliminate duplicates Z: 63 35.086 2.040 0.578 0.553 0.903 0.661 CB 1.455 63 residues pruned to eliminate duplicates Z: 18 12.303 1.934 0.283 0.628 0.824 0.471 CB 1.294 18 residues pruned to eliminate duplicates Z: 22 15.389 1.904 0.326 0.614 0.905 0.333 CB 1.320 22 residues pruned to eliminate duplicates Z: 18 16.676 1.953 0.322 0.669 0.882 0.471 CB 1.518 18 residues pruned to eliminate duplicates Z: 40 17.889 1.901 0.552 0.442 0.897 0.462 CB 1.149 40 residues pruned to eliminate duplicates Z: 58 34.385 2.068 0.474 0.588 0.947 0.474 CB 1.449 58 residues pruned to eliminate duplicates Z: 61 33.395 2.047 0.539 0.535 0.900 0.583 CB 1.469 61 residues pruned to eliminate duplicates Z: 24 14.412 1.935 0.474 0.542 0.826 0.478 CB 1.224 24 residues pruned to eliminate duplicates Z: 52 35.438 2.097 0.587 0.616 0.882 0.549 CB 1.514 52 residues pruned to eliminate duplicates Z: 52 33.357 2.100 0.618 0.576 0.843 0.510 CB 1.516 52 residues pruned to eliminate duplicates Z: 19 6.200 1.638 0.439 0.379 0.778 0.500 CB 0.906 19 residues pruned to eliminate duplicates Z: 33 36.010 2.178 0.769 0.622 0.906 0.625 CB 1.625 33 residues pruned to eliminate duplicates Z: 42 29.297 2.119 0.578 0.550 0.878 0.488 CB 1.484 42 residues pruned to eliminate duplicates Z: 42 30.705 2.116 0.579 0.555 0.902 0.585 CB 1.507 42 residues pruned to eliminate duplicates Z: 59 33.247 2.062 0.526 0.557 0.862 0.517 CB 1.522 59 residues pruned to eliminate duplicates Z: 43 23.793 2.069 0.484 0.481 0.810 0.571 CB 1.506 43 residues pruned to eliminate duplicates Z: 36 32.133 2.200 0.605 0.562 0.886 0.629 CB 1.635 36 residues pruned to eliminate duplicates Z: 37 35.032 2.148 0.698 0.574 0.917 0.611 CB 1.627 37 residues pruned to eliminate duplicates Z: 57 30.951 2.040 0.508 0.544 0.875 0.536 CB 1.472 57 residues pruned to eliminate duplicates Z: 57 35.501 2.042 0.644 0.539 0.929 0.625 CB 1.465 57 residues pruned to eliminate duplicates Z: 37 38.648 2.166 0.684 0.597 0.972 0.639 CB 1.655 37 residues pruned to eliminate duplicates Z: 111 54.756 2.080 0.696 0.563 0.964 0.645 CB 1.445 111 residues pruned to eliminate duplicates Z: 28 44.123 2.299 0.832 0.716 0.926 0.741 CB 1.791 28 residues pruned to eliminate duplicates Z: 29 36.791 2.225 0.797 0.683 0.929 0.643 CB 1.584 29 residues pruned to eliminate duplicates Z: 36 36.066 2.172 0.669 0.586 0.943 0.629 CB 1.641 36 residues pruned to eliminate duplicates Z: 36 32.221 2.170 0.658 0.573 0.886 0.686 CB 1.592 36 residues pruned to eliminate duplicates Z: 43 31.332 2.079 0.650 0.513 0.881 0.524 CB 1.579 43 residues pruned to eliminate duplicates Z: 29 37.526 2.183 0.838 0.658 0.929 0.679 CB 1.644 29 residues pruned to eliminate duplicates Z: 29 39.295 2.226 0.763 0.730 0.964 0.714 CB 1.596 29 residues pruned to eliminate duplicates Z: 29 37.372 2.225 0.716 0.679 0.893 0.607 CB 1.758 29 residues pruned to eliminate duplicates Z: 42 31.662 2.077 0.635 0.562 0.927 0.634 CB 1.480 42 residues pruned to eliminate duplicates Z: 36 38.731 2.157 0.687 0.596 1.000 0.629 CB 1.641 36 residues pruned to eliminate duplicates Z: 53 35.840 2.142 0.561 0.519 0.923 0.635 CB 1.579 53 residues pruned to eliminate duplicates Z: 37 33.152 2.134 0.560 0.584 0.972 0.639 CB 1.574 54 residues pruned to eliminate duplicates Z: 41 27.344 2.079 0.520 0.527 0.900 0.575 CB 1.480 41 residues pruned to eliminate duplicates Z: 24 26.337 2.234 0.320 0.637 0.957 0.826 CB 1.711 24 residues pruned to eliminate duplicates Z: 62 47.129 2.202 0.590 0.598 0.934 0.721 CB 1.680 62 residues pruned to eliminate duplicates Z: 11 26.363 2.304 0.571 0.802 1.000 1.000 CA 1.769 11 residues pruned to eliminate duplicates Z: 32 31.745 2.215 0.444 0.641 0.935 0.774 CB 1.670 32 residues pruned to eliminate duplicates Z: 32 31.084 2.180 0.460 0.651 0.935 0.742 CB 1.628 32 residues pruned to eliminate duplicates Z: 62 47.690 2.191 0.618 0.597 0.951 0.754 CB 1.651 62 residues pruned to eliminate duplicates Z: 61 45.281 2.205 0.557 0.613 0.950 0.700 CB 1.610 61 residues pruned to eliminate duplicates Z: 6 6.925 1.746 0.440 0.482 1.000 0.800 CA 1.254 6 residues pruned to eliminate duplicates Z: 36 32.434 2.182 0.554 0.562 0.943 0.714 CB 1.615 36 residues pruned to eliminate duplicates Z: 61 46.018 2.207 0.517 0.607 0.967 0.717 CB 1.659 61 residues pruned to eliminate duplicates Z: 35 37.483 2.247 0.629 0.588 0.971 0.765 CB 1.663 35 residues pruned to eliminate duplicates Z: 61 51.864 2.235 0.660 0.623 0.983 0.800 CB 1.634 61 residues pruned to eliminate duplicates Z: 9 7.292 1.852 0.499 0.458 0.875 0.375 CA 1.107 9 residues pruned to eliminate duplicates Z: 40 36.036 2.141 0.691 0.569 0.923 0.718 CB 1.615 40 residues pruned to eliminate duplicates Z: 20 36.941 2.234 0.797 0.785 0.947 0.842 CB 1.735 20 residues pruned to eliminate duplicates Z: 28 33.964 2.224 0.713 0.600 0.963 0.704 CB 1.619 28 residues pruned to eliminate duplicates Z: 28 34.506 2.234 0.637 0.616 1.000 0.741 CB 1.627 28 residues pruned to eliminate duplicates Z: 21 35.215 2.179 0.803 0.840 0.950 0.650 CB 1.575 21 residues pruned to eliminate duplicates Z: 88 53.037 2.099 0.882 0.564 0.931 0.552 CB 1.452 88 residues pruned to eliminate duplicates Z: 28 36.407 2.227 0.734 0.614 1.000 0.815 CB 1.628 28 residues pruned to eliminate duplicates Z: 35 38.205 2.243 0.603 0.604 0.971 0.824 CB 1.701 35 residues pruned to eliminate duplicates Z: 62 42.809 2.171 0.485 0.606 0.934 0.754 CB 1.645 62 residues pruned to eliminate duplicates Z: 37 31.275 2.144 0.578 0.563 0.917 0.750 CB 1.582 37 residues pruned to eliminate duplicates Z: 60 46.926 2.210 0.501 0.621 0.983 0.712 CB 1.672 60 residues pruned to eliminate duplicates Z: 38 31.469 2.137 0.532 0.542 0.946 0.703 CB 1.604 38 residues pruned to eliminate duplicates Z: 36 36.488 2.204 0.617 0.586 0.971 0.800 CB 1.641 36 residues pruned to eliminate duplicates Z: 61 50.208 2.230 0.575 0.631 0.983 0.750 CB 1.660 61 residues pruned to eliminate duplicates Z: 19 38.419 2.284 0.797 0.836 1.000 0.778 CB 1.650 19 residues pruned to eliminate duplicates Z: 41 36.918 2.121 0.636 0.579 0.975 0.750 CB 1.599 41 residues pruned to eliminate duplicates Z: 19 42.711 2.298 0.966 0.848 0.944 0.833 CB 1.751 19 residues pruned to eliminate duplicates Z: 61 49.980 2.221 0.586 0.618 0.983 0.800 CB 1.667 61 residues pruned to eliminate duplicates Z: 62 52.320 2.213 0.634 0.616 1.000 0.738 CB 1.660 62 residues pruned to eliminate duplicates Z: 22 39.623 2.184 0.852 0.776 1.000 0.810 CA 1.675 22 residues pruned to eliminate duplicates Z: 63 43.868 2.161 0.538 0.569 0.952 0.532 CB 1.648 63 residues pruned to eliminate duplicates Z: 35 39.595 2.236 0.652 0.599 0.971 0.765 CB 1.723 35 residues pruned to eliminate duplicates Z: 61 43.829 2.186 0.539 0.629 0.933 0.750 CB 1.597 61 residues pruned to eliminate duplicates Z: 36 31.393 2.133 0.545 0.592 0.943 0.686 CB 1.564 36 residues pruned to eliminate duplicates Z: 37 37.512 2.116 0.720 0.604 1.000 0.667 CB 1.555 37 residues pruned to eliminate duplicates Z: 37 36.117 2.140 0.715 0.598 0.972 0.611 CB 1.537 37 residues pruned to eliminate duplicates Z: 37 32.677 2.147 0.504 0.604 0.972 0.639 CB 1.572 37 residues pruned to eliminate duplicates Z: 37 33.987 2.125 0.597 0.590 0.972 0.667 CB 1.575 37 residues pruned to eliminate duplicates Z: 10 5.930 1.644 0.444 0.638 0.778 0.556 CB 0.941 10 residues pruned to eliminate duplicates Z: 9 7.928 1.716 0.286 0.735 1.000 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 9.175 1.654 0.501 0.770 1.000 0.875 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 9.382 1.707 0.515 0.771 1.000 0.875 CB 1.009 9 residues pruned to eliminate duplicates Z: 9 7.471 1.709 0.493 0.773 0.875 0.625 CB 0.929 9 residues pruned to eliminate duplicates Z: 10 8.653 1.657 0.486 0.673 1.000 0.778 CB 0.998 9 residues pruned to eliminate duplicates Z: 9 8.773 1.719 0.495 0.808 1.000 0.750 CB 0.923 9 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 67 B: 145 CC for partial structure against native data = 42.71 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.415, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.581, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1456 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 36.967 2.266 0.946 0.946 1.000 0.875 CB 1.450 B: 19 39.468 2.299 0.868 0.807 1.000 0.778 CB 1.657 C: 17 42.180 2.231 0.951 0.871 1.000 0.812 CB 1.767 D: 17 36.269 2.262 0.859 0.837 0.938 0.875 CB 1.720 16 residues pruned to eliminate duplicates E: 17 42.446 2.209 1.076 0.837 1.000 0.875 CB 1.730 17 residues pruned to eliminate duplicates F: 19 37.881 2.334 0.681 0.822 0.944 0.889 CB 1.822 19 residues pruned to eliminate duplicates G: 17 39.212 2.264 0.832 0.874 1.000 0.875 CB 1.720 17 residues pruned to eliminate duplicates H: 17 39.474 2.214 0.872 0.833 1.000 0.875 CB 1.786 17 residues pruned to eliminate duplicates I: 18 35.795 2.223 1.017 0.940 0.941 0.706 CB 1.428 17 residues pruned to eliminate duplicates J: 18 39.556 2.217 0.890 0.838 1.000 0.824 CB 1.711 18 residues pruned to eliminate duplicates K: 16 39.850 2.253 0.875 0.881 1.000 0.800 CB 1.763 16 residues pruned to eliminate duplicates L: 18 42.686 2.361 0.807 0.847 1.000 0.882 CB 1.802 19 residues pruned to eliminate duplicates M: 41 23.279 2.067 0.473 0.516 0.875 0.500 CB 1.359 N: 17 35.428 2.192 0.693 0.854 1.000 0.875 CB 1.763 17 residues pruned to eliminate duplicates O: 19 37.899 2.155 1.029 0.916 1.000 0.667 CB 1.443 18 residues pruned to eliminate duplicates P: 16 33.655 2.203 0.855 0.872 0.933 0.867 CB 1.661 16 residues pruned to eliminate duplicates Q: 19 39.434 2.340 0.741 0.822 0.944 0.833 CB 1.828 19 residues pruned to eliminate duplicates R: 20 46.532 2.263 0.987 0.866 1.000 0.789 CB 1.738 18 residues pruned to eliminate duplicates S: 23 14.355 2.011 0.507 0.475 0.864 0.727 CB 1.199 15 residues pruned to eliminate duplicates T: 19 40.483 2.320 0.796 0.842 1.000 0.722 CB 1.707 19 residues pruned to eliminate duplicates U: 18 37.067 2.294 0.740 0.868 0.941 0.824 CB 1.749 18 residues pruned to eliminate duplicates V: 17 38.513 2.257 0.849 0.883 1.000 1.000 CB 1.668 17 residues pruned to eliminate duplicates W: 18 36.520 2.355 0.747 0.800 0.941 0.765 CB 1.760 18 residues pruned to eliminate duplicates X: 21 18.351 2.142 0.704 0.438 0.850 0.500 CB 1.410 Y: 18 34.300 2.347 0.447 0.835 1.000 0.765 CB 1.834 18 residues pruned to eliminate duplicates Z: 36 38.163 2.216 0.522 0.617 1.000 0.829 CB 1.711 20 residues pruned to eliminate duplicates Z: 13 31.441 2.160 1.167 0.901 0.917 0.583 CB 1.510 Z: 20 36.830 2.216 0.807 0.820 0.947 0.684 CB 1.688 20 residues pruned to eliminate duplicates Z: 19 37.480 2.321 0.607 0.842 1.000 0.889 CB 1.766 25 residues pruned to eliminate duplicates Z: 18 42.935 2.208 0.974 0.835 1.000 0.941 CA 1.790 18 residues pruned to eliminate duplicates Z: 18 40.029 2.106 1.161 0.942 1.000 0.706 CB 1.479 13 residues pruned to eliminate duplicates Z: 8 7.708 1.949 0.329 0.759 0.857 0.571 CB 1.043 Z: 17 42.333 2.174 1.204 0.932 1.000 0.562 CA 1.542 17 residues pruned to eliminate duplicates Z: 9 12.284 1.880 0.616 0.832 0.750 0.625 CB 1.431 Z: 14 16.979 1.953 0.237 0.812 1.000 0.846 CB 1.487 14 residues pruned to eliminate duplicates Z: 19 34.970 2.058 0.971 0.911 1.000 0.611 CA 1.440 19 residues pruned to eliminate duplicates Z: 49 35.159 2.087 0.709 0.588 0.958 0.604 CB 1.365 32 residues pruned to eliminate duplicates Z: 20 25.752 2.114 0.426 0.923 1.000 0.895 CB 1.377 20 residues pruned to eliminate duplicates Z: 19 34.400 2.044 1.023 0.924 1.000 0.889 CB 1.377 19 residues pruned to eliminate duplicates Z: 16 24.892 2.032 0.888 0.842 1.000 0.467 CB 1.248 17 residues pruned to eliminate duplicates Z: 16 15.368 1.867 0.124 0.841 1.000 0.733 CB 1.411 16 residues pruned to eliminate duplicates Z: 36 35.172 2.188 0.579 0.586 0.971 0.743 CB 1.631 36 residues pruned to eliminate duplicates Z: 56 35.378 2.089 0.601 0.521 0.891 0.618 CB 1.569 69 residues pruned to eliminate duplicates Z: 17 40.604 2.241 0.864 0.843 1.000 0.875 CB 1.809 17 residues pruned to eliminate duplicates Z: 19 33.172 2.017 0.988 0.939 1.000 0.722 CA 1.355 18 residues pruned to eliminate duplicates Z: 35 29.872 2.139 0.453 0.620 0.912 0.676 CA 1.614 23 residues pruned to eliminate duplicates Z: 44 38.574 2.098 0.865 0.580 0.953 0.674 CB 1.459 44 residues pruned to eliminate duplicates Z: 18 45.496 2.139 1.371 0.957 1.000 0.824 CA 1.493 19 residues pruned to eliminate duplicates Z: 58 39.573 2.078 0.814 0.537 0.947 0.491 CB 1.416 58 residues pruned to eliminate duplicates Z: 18 43.856 2.349 0.830 0.866 1.000 0.765 CB 1.811 19 residues pruned to eliminate duplicates Z: 7 6.083 1.863 0.416 0.525 0.667 0.500 CB 1.377 Z: 16 16.185 1.920 0.412 0.827 0.933 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 20 30.420 2.213 0.570 0.760 0.947 0.632 CB 1.683 20 residues pruned to eliminate duplicates Z: 47 26.252 2.029 0.593 0.479 0.891 0.565 CB 1.373 48 residues pruned to eliminate duplicates Z: 18 24.460 2.083 0.794 0.881 0.941 0.412 CB 1.221 18 residues pruned to eliminate duplicates Z: 16 34.965 2.289 0.758 0.930 0.867 0.733 CB 1.810 16 residues pruned to eliminate duplicates Z: 6 13.114 2.198 0.395 0.657 1.000 0.600 CA 1.653 7 residues pruned to eliminate duplicates Z: 21 25.122 2.044 0.459 0.936 1.000 1.000 CB 1.312 19 residues pruned to eliminate duplicates Z: 16 14.939 1.730 0.229 0.795 0.933 0.667 CA 1.501 16 residues pruned to eliminate duplicates Z: 18 36.064 2.123 0.992 0.937 1.000 0.706 CA 1.439 18 residues pruned to eliminate duplicates Z: 108 50.041 2.071 0.641 0.558 0.935 0.645 CB 1.439 102 residues pruned to eliminate duplicates Z: 15 20.076 2.106 0.598 0.825 0.929 0.571 CB 1.296 15 residues pruned to eliminate duplicates Z: 36 34.435 2.050 0.732 0.600 0.971 0.686 CB 1.533 36 residues pruned to eliminate duplicates Z: 15 18.451 2.045 0.498 0.825 1.000 0.643 CB 1.214 15 residues pruned to eliminate duplicates Z: 18 40.686 2.240 1.064 0.945 1.000 0.824 CB 1.476 18 residues pruned to eliminate duplicates Z: 20 36.870 2.197 0.594 0.812 1.000 0.737 CA 1.841 19 residues pruned to eliminate duplicates Z: 7 7.942 1.461 0.867 0.748 0.833 0.667 CA 1.143 7 residues pruned to eliminate duplicates Z: 19 31.770 2.102 0.674 0.815 0.944 0.667 CA 1.714 19 residues pruned to eliminate duplicates Z: 15 20.010 2.095 0.601 0.828 1.000 0.500 CB 1.200 15 residues pruned to eliminate duplicates Z: 19 34.561 2.196 0.760 0.926 1.000 0.833 CB 1.478 19 residues pruned to eliminate duplicates Z: 6 3.752 1.901 0.515 0.396 0.600 0.600 CB 1.084 Z: 27 33.630 2.189 0.581 0.619 1.000 0.808 CB 1.704 27 residues pruned to eliminate duplicates Z: 22 28.549 2.052 0.711 0.858 0.952 0.667 CB 1.372 22 residues pruned to eliminate duplicates Z: 21 26.712 2.067 0.447 0.889 1.000 0.800 CB 1.438 21 residues pruned to eliminate duplicates Z: 49 39.982 2.043 0.882 0.642 0.938 0.500 CB 1.402 49 residues pruned to eliminate duplicates Z: 59 35.082 2.037 0.737 0.499 0.914 0.466 CB 1.425 59 residues pruned to eliminate duplicates Z: 14 17.188 2.009 0.507 0.779 0.846 0.538 CB 1.455 14 residues pruned to eliminate duplicates Z: 20 28.633 2.127 0.750 0.895 0.895 0.842 CB 1.414 20 residues pruned to eliminate duplicates Z: 20 32.976 2.194 0.737 0.891 0.947 0.842 CB 1.507 20 residues pruned to eliminate duplicates Z: 18 34.622 2.123 1.071 0.923 0.941 0.647 CA 1.426 18 residues pruned to eliminate duplicates Z: 86 36.757 1.979 0.625 0.555 0.918 0.612 CB 1.281 78 residues pruned to eliminate duplicates Z: 14 20.928 2.185 0.715 0.812 0.846 0.538 CB 1.395 15 residues pruned to eliminate duplicates Z: 12 11.779 2.028 0.432 0.503 0.818 0.636 CB 1.489 12 residues pruned to eliminate duplicates Z: 18 30.413 2.069 0.881 0.912 1.000 0.882 CA 1.342 18 residues pruned to eliminate duplicates Z: 18 36.188 2.351 0.523 0.847 1.000 0.765 CB 1.820 18 residues pruned to eliminate duplicates Z: 10 9.646 1.651 0.316 0.848 1.000 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 2.778 1.725 0.361 0.355 0.600 0.400 CB 1.032 6 residues pruned to eliminate duplicates Z: 34 19.354 2.001 0.403 0.534 0.848 0.394 CB 1.368 34 residues pruned to eliminate duplicates Z: 19 33.150 2.074 0.854 0.925 1.000 0.889 CA 1.426 19 residues pruned to eliminate duplicates Z: 18 32.911 2.106 0.931 0.950 1.000 0.941 CA 1.354 18 residues pruned to eliminate duplicates Z: 27 41.446 2.232 0.839 0.727 0.962 0.654 CB 1.679 27 residues pruned to eliminate duplicates Z: 58 38.529 2.056 0.683 0.571 0.912 0.614 CB 1.510 52 residues pruned to eliminate duplicates Z: 63 42.061 2.094 0.686 0.583 0.903 0.677 CB 1.548 63 residues pruned to eliminate duplicates Z: 16 14.506 2.007 0.319 0.805 0.933 0.600 CB 1.162 16 residues pruned to eliminate duplicates Z: 18 36.708 2.088 1.103 0.939 1.000 0.647 CA 1.409 18 residues pruned to eliminate duplicates Z: 13 12.770 2.065 0.204 0.818 0.833 0.750 CB 1.351 13 residues pruned to eliminate duplicates Z: 17 21.577 2.190 0.387 0.869 0.938 0.812 CB 1.384 17 residues pruned to eliminate duplicates Z: 18 31.398 2.100 0.857 0.927 1.000 0.941 CB 1.368 18 residues pruned to eliminate duplicates Z: 16 39.884 2.214 0.913 0.903 1.000 0.533 CB 1.733 16 residues pruned to eliminate duplicates Z: 15 14.685 1.959 0.364 0.808 0.857 0.714 CB 1.310 15 residues pruned to eliminate duplicates Z: 15 18.654 2.077 0.520 0.792 1.000 0.643 CB 1.222 15 residues pruned to eliminate duplicates Z: 18 40.203 2.114 1.182 0.936 1.000 0.882 CB 1.472 18 residues pruned to eliminate duplicates Z: 37 29.898 2.004 0.643 0.583 0.944 0.750 CB 1.480 37 residues pruned to eliminate duplicates Z: 18 41.636 2.221 0.984 0.862 1.000 0.765 CB 1.682 18 residues pruned to eliminate duplicates Z: 35 33.441 2.106 0.708 0.550 0.912 0.647 CB 1.666 35 residues pruned to eliminate duplicates Z: 16 36.942 2.247 0.933 0.881 0.933 0.733 CB 1.704 16 residues pruned to eliminate duplicates Z: 17 36.542 2.356 0.683 0.914 0.938 0.562 CB 1.738 17 residues pruned to eliminate duplicates Z: 8 9.804 1.897 0.732 0.716 0.857 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 9.453 2.023 0.714 0.437 0.750 0.500 CA 1.371 9 residues pruned to eliminate duplicates Z: 67 39.488 2.099 0.650 0.571 0.939 0.636 CB 1.395 67 residues pruned to eliminate duplicates Z: 50 36.903 2.084 0.783 0.608 0.959 0.653 CB 1.335 50 residues pruned to eliminate duplicates Z: 70 35.107 2.000 0.684 0.548 0.899 0.623 CB 1.333 70 residues pruned to eliminate duplicates Z: 51 35.477 2.100 0.707 0.582 0.920 0.760 CB 1.406 51 residues pruned to eliminate duplicates Z: 17 16.583 1.930 0.491 0.807 0.875 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 7 9.724 1.893 0.013 0.897 1.000 1.000 CB 1.483 7 residues pruned to eliminate duplicates Z: 13 13.157 1.814 0.617 0.639 0.917 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 9 5.520 1.933 0.113 0.302 0.750 0.375 CB 1.509 9 residues pruned to eliminate duplicates Z: 17 11.809 1.753 0.246 0.764 0.938 0.625 CB 1.141 17 residues pruned to eliminate duplicates Z: 19 32.055 2.126 1.053 0.840 0.944 0.889 CB 1.369 19 residues pruned to eliminate duplicates Z: 19 36.268 2.192 0.846 0.947 1.000 0.833 CB 1.460 19 residues pruned to eliminate duplicates Z: 21 33.698 2.044 0.937 0.923 0.950 0.900 CB 1.408 21 residues pruned to eliminate duplicates Z: 16 16.102 1.863 0.375 0.822 0.933 0.733 CB 1.315 16 residues pruned to eliminate duplicates Z: 16 22.063 2.023 0.678 0.852 1.000 0.800 CB 1.241 16 residues pruned to eliminate duplicates Z: 64 46.915 2.172 0.589 0.604 0.952 0.746 CB 1.629 122 residues pruned to eliminate duplicates Z: 16 32.481 2.058 1.049 0.917 1.000 0.667 CB 1.404 Z: 34 36.630 2.234 0.460 0.645 0.970 0.818 CA 1.761 34 residues pruned to eliminate duplicates Z: 20 34.156 2.104 0.870 0.885 1.000 0.789 CB 1.439 20 residues pruned to eliminate duplicates Z: 36 39.431 2.079 0.752 0.604 1.000 0.686 CA 1.657 36 residues pruned to eliminate duplicates Z: 19 40.271 2.089 1.127 0.946 1.000 0.778 CA 1.478 16 residues pruned to eliminate duplicates Z: 104 48.537 2.083 0.673 0.567 0.913 0.583 CB 1.410 104 residues pruned to eliminate duplicates Z: 82 44.577 2.031 0.735 0.597 0.938 0.593 CB 1.366 82 residues pruned to eliminate duplicates Z: 109 52.725 2.073 0.742 0.555 0.935 0.667 CB 1.424 109 residues pruned to eliminate duplicates Z: 25 24.178 1.983 0.445 0.820 1.000 0.667 CB 1.305 25 residues pruned to eliminate duplicates Z: 17 34.662 2.230 0.715 0.875 1.000 0.875 CB 1.648 17 residues pruned to eliminate duplicates Z: 17 30.451 2.234 0.725 0.925 1.000 1.000 CB 1.386 17 residues pruned to eliminate duplicates Z: 15 23.245 2.103 0.721 0.808 1.000 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 7 2.896 1.687 0.291 0.389 0.833 0.333 CB 0.733 Z: 19 34.256 2.075 0.995 0.940 1.000 1.000 CA 1.354 19 residues pruned to eliminate duplicates Z: 51 38.386 2.047 0.848 0.584 0.960 0.640 CB 1.379 51 residues pruned to eliminate duplicates Z: 18 32.275 2.076 1.065 0.926 0.882 0.706 CA 1.451 18 residues pruned to eliminate duplicates Z: 9 6.128 1.688 0.513 0.555 0.750 0.625 CA 1.072 9 residues pruned to eliminate duplicates Z: 11 11.957 1.996 0.512 0.860 0.800 0.300 CB 1.152 11 residues pruned to eliminate duplicates Z: 16 17.879 1.918 0.284 0.767 1.000 0.333 CB 1.480 16 residues pruned to eliminate duplicates Z: 16 15.573 1.891 0.539 0.836 0.800 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 28 30.450 1.962 1.057 0.729 0.963 0.444 CB 1.227 19 residues pruned to eliminate duplicates Z: 10 9.419 1.726 0.550 0.760 0.889 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 30 34.548 2.164 0.700 0.661 0.897 0.724 CA 1.676 30 residues pruned to eliminate duplicates Z: 36 30.031 2.102 0.595 0.584 0.914 0.714 CB 1.528 36 residues pruned to eliminate duplicates Z: 14 34.128 2.272 0.840 0.836 0.923 0.769 CB 1.836 14 residues pruned to eliminate duplicates Z: 17 44.208 2.187 1.113 0.855 1.000 0.812 CB 1.764 17 residues pruned to eliminate duplicates Z: 35 30.180 2.070 0.671 0.569 0.882 0.647 CA 1.585 35 residues pruned to eliminate duplicates Z: 56 36.413 1.983 0.878 0.559 0.945 0.600 CB 1.317 36 residues pruned to eliminate duplicates Z: 37 26.098 1.940 0.602 0.647 0.944 0.694 CB 1.293 37 residues pruned to eliminate duplicates Z: 18 28.697 2.069 0.788 0.916 1.000 0.824 CA 1.329 18 residues pruned to eliminate duplicates Z: 35 31.934 2.146 0.631 0.623 0.882 0.618 CB 1.580 35 residues pruned to eliminate duplicates Z: 16 16.885 1.851 0.545 0.820 0.933 0.400 CB 1.237 16 residues pruned to eliminate duplicates Z: 66 43.885 2.088 0.836 0.585 0.969 0.615 CB 1.349 76 residues pruned to eliminate duplicates Z: 8 5.024 1.602 0.248 0.580 0.714 0.429 CB 1.231 Z: 7 5.878 1.965 0.138 0.593 0.833 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 17 8.109 1.735 0.358 0.323 0.812 0.500 CB 1.286 17 residues pruned to eliminate duplicates Z: 11 10.642 1.909 0.471 0.512 0.800 0.700 CA 1.480 11 residues pruned to eliminate duplicates Z: 17 13.167 1.923 0.501 0.374 0.875 0.562 CA 1.492 17 residues pruned to eliminate duplicates Z: 71 36.879 2.022 0.508 0.555 0.914 0.600 CB 1.499 71 residues pruned to eliminate duplicates Z: 15 10.028 1.893 0.310 0.511 0.929 0.429 CB 1.151 15 residues pruned to eliminate duplicates Z: 37 33.025 2.041 0.683 0.590 0.944 0.694 CB 1.557 37 residues pruned to eliminate duplicates Z: 19 38.154 2.275 0.593 0.861 1.000 0.722 CA 1.823 19 residues pruned to eliminate duplicates Z: 73 38.648 2.021 0.724 0.535 0.917 0.569 CB 1.377 73 residues pruned to eliminate duplicates Z: 27 34.284 2.011 1.095 0.774 0.962 0.577 CB 1.303 27 residues pruned to eliminate duplicates Z: 46 26.732 2.042 0.597 0.452 0.933 0.467 CB 1.375 46 residues pruned to eliminate duplicates Z: 36 35.097 2.192 0.586 0.579 0.971 0.800 CB 1.629 36 residues pruned to eliminate duplicates Z: 19 15.529 1.895 0.592 0.371 0.944 0.722 CB 1.474 13 residues pruned to eliminate duplicates Z: 38 33.686 2.036 0.744 0.676 1.000 0.757 CB 1.326 38 residues pruned to eliminate duplicates Z: 8 2.044 1.522 0.056 0.260 0.714 0.286 CB 0.885 Z: 29 32.769 2.036 0.801 0.748 1.000 0.786 CB 1.353 29 residues pruned to eliminate duplicates Z: 22 31.749 2.168 0.697 0.858 1.000 0.857 CB 1.387 22 residues pruned to eliminate duplicates Z: 31 24.604 2.078 0.468 0.643 0.967 0.767 CB 1.333 31 residues pruned to eliminate duplicates Z: 9 10.237 1.630 0.796 0.806 1.000 0.750 CB 0.947 9 residues pruned to eliminate duplicates Z: 14 22.370 2.096 0.566 0.822 1.000 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 9 10.107 1.789 0.483 0.592 1.000 0.750 CA 1.234 9 residues pruned to eliminate duplicates Z: 50 37.382 2.080 0.835 0.641 0.939 0.714 CB 1.307 50 residues pruned to eliminate duplicates Z: 38 29.592 2.060 0.623 0.541 0.865 0.703 CB 1.617 38 residues pruned to eliminate duplicates Z: 14 11.754 1.967 0.162 0.787 0.846 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 6 3.000 1.493 0.228 0.311 1.000 0.600 CB 0.902 Z: 6 3.238 1.855 0.242 0.824 1.000 0.600 CB 0.475 Z: 19 42.405 2.285 0.849 0.844 1.000 0.833 CB 1.760 19 residues pruned to eliminate duplicates Z: 60 48.057 2.183 0.607 0.625 0.949 0.678 CB 1.670 60 residues pruned to eliminate duplicates Z: 9 4.409 1.579 0.258 0.295 0.875 0.500 CB 1.127 Z: 19 34.475 2.030 1.050 0.910 1.000 0.611 CB 1.385 19 residues pruned to eliminate duplicates Z: 9 9.914 1.714 0.579 0.780 1.000 0.875 CB 1.012 9 residues pruned to eliminate duplicates Z: 16 11.527 1.744 0.533 0.401 0.933 0.533 CB 1.324 9 residues pruned to eliminate duplicates Z: 13 11.569 2.064 0.134 0.783 0.833 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 15 14.698 1.968 0.244 0.803 0.929 0.643 CB 1.326 15 residues pruned to eliminate duplicates Z: 37 35.067 2.175 0.515 0.592 0.972 0.806 CB 1.670 37 residues pruned to eliminate duplicates Z: 15 10.858 1.829 0.351 0.818 0.786 0.357 CB 1.134 15 residues pruned to eliminate duplicates Z: 11 14.233 1.832 0.784 0.812 1.000 0.700 CA 1.050 11 residues pruned to eliminate duplicates Z: 9 4.779 1.569 0.203 0.285 1.000 0.500 CB 1.141 8 residues pruned to eliminate duplicates Z: 16 15.599 1.943 0.316 0.812 0.933 0.733 CB 1.287 16 residues pruned to eliminate duplicates Z: 53 39.346 2.103 0.841 0.597 0.942 0.577 CB 1.363 53 residues pruned to eliminate duplicates Z: 18 17.074 1.975 0.547 0.489 0.941 0.588 CB 1.457 18 residues pruned to eliminate duplicates Z: 37 32.522 1.941 1.047 0.639 0.917 0.583 CA 1.307 37 residues pruned to eliminate duplicates Z: 34 17.371 1.926 0.449 0.506 0.788 0.485 CB 1.368 34 residues pruned to eliminate duplicates Z: 19 36.702 2.043 1.150 0.943 1.000 0.833 CB 1.365 19 residues pruned to eliminate duplicates Z: 9 6.756 1.760 0.502 0.744 0.875 0.750 CB 0.830 9 residues pruned to eliminate duplicates Z: 8 2.427 1.244 0.453 0.466 0.714 0.714 N 0.736 6 0.972 1.292 0.083 0.299 0.600 0.400 O 0.648 ? Z: 11 3.834 1.672 0.529 0.235 0.900 0.500 CB 0.718 11 residues pruned to eliminate duplicates Z: 9 14.883 1.951 1.083 0.618 0.875 0.750 CA 1.323 9 residues pruned to eliminate duplicates Z: 29 31.352 2.052 0.832 0.680 1.000 0.679 CB 1.336 29 residues pruned to eliminate duplicates Z: 26 30.419 1.955 1.116 0.766 0.960 0.480 CB 1.210 25 residues pruned to eliminate duplicates Z: 109 51.202 2.072 0.667 0.562 0.917 0.620 CB 1.466 109 residues pruned to eliminate duplicates Z: 34 31.187 2.100 0.496 0.598 0.970 0.667 CA 1.622 34 residues pruned to eliminate duplicates Z: 9 22.071 2.046 0.946 0.905 1.000 0.500 CB 1.395 Z: 7 2.237 1.365 0.306 0.440 0.833 0.333 CB 0.654 Z: 8 3.042 1.559 0.315 0.211 0.714 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 9 7.947 1.666 0.143 0.759 0.875 0.875 CA 1.339 9 residues pruned to eliminate duplicates Z: 56 46.481 2.240 0.521 0.646 0.945 0.782 CB 1.698 56 residues pruned to eliminate duplicates Z: 9 8.035 1.703 0.612 0.802 1.000 1.000 CB 0.795 9 residues pruned to eliminate duplicates Z: 9 3.190 1.298 0.264 0.330 0.750 0.500 O 1.104 Z: 9 15.041 2.247 -0.038 0.871 1.000 0.875 CB 1.794 9 residues pruned to eliminate duplicates Z: 23 16.046 2.056 0.442 0.374 0.909 0.455 CB 1.452 23 residues pruned to eliminate duplicates Z: 7 2.794 1.493 -0.003 0.371 0.667 0.333 CA 1.319 Using tripeptides from previous cycle as seeds Z: 35 33.516 2.037 0.958 0.717 0.912 0.618 CB 1.298 44 residues pruned to eliminate duplicates Z: 19 36.532 2.082 1.010 0.937 1.000 0.778 CA 1.432 19 residues pruned to eliminate duplicates Z: 28 29.924 2.030 0.887 0.734 0.889 0.556 CB 1.371 28 residues pruned to eliminate duplicates Z: 27 35.830 2.064 1.191 0.773 0.923 0.769 CB 1.322 27 residues pruned to eliminate duplicates Z: 19 39.320 2.078 1.135 0.949 1.000 0.833 CB 1.442 19 residues pruned to eliminate duplicates Z: 18 37.541 2.138 1.070 0.931 1.000 0.647 CB 1.438 18 residues pruned to eliminate duplicates Z: 28 28.738 2.027 0.834 0.728 0.926 0.556 CB 1.308 28 residues pruned to eliminate duplicates Z: 27 35.736 2.049 1.050 0.734 0.923 0.538 CB 1.464 27 residues pruned to eliminate duplicates Z: 26 28.676 2.056 0.952 0.682 0.840 0.480 CB 1.438 26 residues pruned to eliminate duplicates Z: 27 34.402 2.042 1.026 0.767 0.962 0.615 CB 1.339 27 residues pruned to eliminate duplicates Z: 17 48.100 2.206 1.428 0.950 1.000 0.688 CB 1.549 18 residues pruned to eliminate duplicates Z: 19 39.837 2.080 1.207 0.930 1.000 0.722 CA 1.430 19 residues pruned to eliminate duplicates Z: 25 24.727 2.025 0.920 0.736 0.875 0.417 CB 1.201 25 residues pruned to eliminate duplicates Z: 27 28.675 2.026 0.851 0.731 0.962 0.538 CB 1.267 27 residues pruned to eliminate duplicates Z: 27 37.555 2.051 1.051 0.780 1.000 0.500 CB 1.368 27 residues pruned to eliminate duplicates Z: 26 33.788 2.074 0.945 0.738 1.000 0.520 CB 1.353 26 residues pruned to eliminate duplicates Z: 26 40.819 2.084 1.180 0.788 1.000 0.640 CB 1.395 26 residues pruned to eliminate duplicates Z: 26 32.125 2.053 0.949 0.720 0.920 0.440 CB 1.431 26 residues pruned to eliminate duplicates Z: 26 37.488 2.081 1.117 0.756 1.000 0.640 CB 1.356 26 residues pruned to eliminate duplicates Z: 38 34.898 2.001 0.926 0.643 0.946 0.568 CB 1.377 36 residues pruned to eliminate duplicates Z: 6 8.004 1.690 0.947 0.373 1.000 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 47 37.352 2.087 0.805 0.588 0.978 0.522 CB 1.373 49 residues pruned to eliminate duplicates Z: 6 9.481 1.864 0.899 0.399 1.000 0.600 CB 1.332 6 residues pruned to eliminate duplicates Z: 58 43.025 2.071 0.828 0.609 0.982 0.737 CB 1.382 57 residues pruned to eliminate duplicates Z: 6 4.541 1.760 0.339 0.450 0.800 0.200 CB 1.134 6 residues pruned to eliminate duplicates Z: 48 37.513 2.043 0.807 0.601 0.957 0.702 CB 1.407 48 residues pruned to eliminate duplicates Z: 14 9.787 2.008 0.521 0.386 0.923 0.615 CB 1.086 14 residues pruned to eliminate duplicates Z: 60 35.689 2.040 0.816 0.543 0.898 0.525 CB 1.339 60 residues pruned to eliminate duplicates Z: 67 51.985 2.150 0.841 0.620 0.985 0.545 CB 1.465 66 residues pruned to eliminate duplicates Z: 6 4.838 1.476 0.395 0.419 1.000 0.200 C 1.144 6 residues pruned to eliminate duplicates Z: 23 22.880 2.066 0.707 0.514 0.909 0.545 CB 1.501 23 residues pruned to eliminate duplicates Z: 66 43.659 2.090 0.904 0.586 0.923 0.569 CB 1.357 66 residues pruned to eliminate duplicates Z: 52 36.160 2.105 0.847 0.529 0.882 0.627 CB 1.434 52 residues pruned to eliminate duplicates Z: 67 51.281 2.149 0.895 0.635 0.939 0.545 CB 1.454 68 residues pruned to eliminate duplicates Z: 7 2.866 1.501 -0.144 0.421 0.833 0.500 CA 1.187 7 residues pruned to eliminate duplicates Z: 23 17.249 2.019 0.579 0.539 0.864 0.545 CB 1.286 23 residues pruned to eliminate duplicates Z: 21 21.872 2.077 0.527 0.634 0.950 0.750 CB 1.431 21 residues pruned to eliminate duplicates Z: 19 19.537 2.067 0.571 0.571 0.944 0.667 CB 1.402 19 residues pruned to eliminate duplicates Z: 33 22.727 2.111 0.519 0.530 0.906 0.531 CB 1.343 33 residues pruned to eliminate duplicates Z: 37 21.670 1.963 0.675 0.440 0.889 0.333 CB 1.315 37 residues pruned to eliminate duplicates Z: 17 20.428 2.101 0.666 0.654 0.938 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 20 19.598 2.071 0.651 0.556 0.895 0.474 CB 1.392 20 residues pruned to eliminate duplicates Z: 20 22.283 2.131 0.510 0.611 0.947 0.579 CB 1.509 20 residues pruned to eliminate duplicates Z: 16 17.405 2.092 0.549 0.710 0.933 0.533 CB 1.228 16 residues pruned to eliminate duplicates Z: 17 21.214 2.045 0.662 0.669 0.875 0.625 CB 1.526 17 residues pruned to eliminate duplicates Z: 18 16.976 2.052 0.610 0.642 0.824 0.529 CB 1.325 18 residues pruned to eliminate duplicates Z: 16 22.784 2.151 0.614 0.696 0.933 0.667 CB 1.518 16 residues pruned to eliminate duplicates Z: 19 18.020 1.965 0.658 0.594 0.889 0.500 CB 1.340 19 residues pruned to eliminate duplicates Z: 16 22.564 2.098 0.620 0.774 1.000 0.600 CB 1.345 15 residues pruned to eliminate duplicates Z: 9 12.819 1.839 0.760 0.898 1.000 0.500 CB 1.002 9 residues pruned to eliminate duplicates Z: 17 20.204 2.112 0.623 0.664 0.875 0.625 CB 1.447 17 residues pruned to eliminate duplicates Z: 12 8.683 1.757 0.329 0.538 1.000 0.727 CB 1.080 12 residues pruned to eliminate duplicates Z: 71 34.828 2.016 0.638 0.549 0.900 0.671 CB 1.336 71 residues pruned to eliminate duplicates Z: 9 8.793 1.712 0.486 0.733 1.000 0.875 CB 0.992 9 residues pruned to eliminate duplicates Z: 9 8.879 1.732 0.507 0.751 1.000 0.750 CB 0.962 9 residues pruned to eliminate duplicates Z: 59 34.722 2.032 0.573 0.640 0.948 0.759 CB 1.320 59 residues pruned to eliminate duplicates Z: 14 7.295 1.747 0.329 0.551 1.000 0.538 CB 0.829 14 residues pruned to eliminate duplicates Z: 48 26.013 1.962 0.530 0.626 0.936 0.723 CB 1.199 48 residues pruned to eliminate duplicates Z: 12 8.691 1.729 0.488 0.571 1.000 0.909 CB 0.951 12 residues pruned to eliminate duplicates Z: 89 32.981 1.966 0.456 0.578 0.920 0.648 CB 1.238 89 residues pruned to eliminate duplicates Z: 29 30.124 2.106 0.741 0.707 0.964 0.893 CB 1.334 29 residues pruned to eliminate duplicates Z: 61 36.641 2.043 0.694 0.611 0.933 0.683 CB 1.318 61 residues pruned to eliminate duplicates Z: 50 39.170 2.136 0.706 0.630 0.980 0.796 CB 1.386 50 residues pruned to eliminate duplicates Z: 29 31.472 2.096 0.793 0.743 0.964 0.821 CB 1.320 29 residues pruned to eliminate duplicates Z: 77 41.444 2.084 0.649 0.607 0.908 0.645 CB 1.376 77 residues pruned to eliminate duplicates Z: 30 29.359 2.034 0.805 0.689 0.931 0.793 CB 1.340 30 residues pruned to eliminate duplicates Z: 49 38.411 2.133 0.738 0.655 0.938 0.729 CB 1.381 49 residues pruned to eliminate duplicates Z: 102 52.899 2.102 0.712 0.590 0.911 0.624 CB 1.472 102 residues pruned to eliminate duplicates Z: 67 38.893 2.111 0.611 0.595 0.909 0.712 CB 1.415 67 residues pruned to eliminate duplicates Z: 31 31.926 2.034 0.901 0.689 0.933 0.800 CB 1.359 31 residues pruned to eliminate duplicates Z: 68 37.755 2.038 0.606 0.600 0.970 0.716 CB 1.320 68 residues pruned to eliminate duplicates Z: 38 30.401 2.049 0.727 0.650 0.865 0.784 CB 1.420 38 residues pruned to eliminate duplicates Z: 50 37.443 2.118 0.767 0.635 0.898 0.735 CB 1.402 50 residues pruned to eliminate duplicates Z: 28 37.182 2.132 0.868 0.760 1.000 0.852 CB 1.426 28 residues pruned to eliminate duplicates Z: 110 52.392 2.098 0.636 0.582 0.917 0.633 CB 1.473 110 residues pruned to eliminate duplicates Z: 28 35.308 2.125 0.837 0.759 1.000 0.815 CB 1.382 28 residues pruned to eliminate duplicates Z: 48 34.989 2.100 0.759 0.612 0.915 0.660 CB 1.358 48 residues pruned to eliminate duplicates Z: 51 33.970 2.071 0.654 0.598 0.940 0.660 CB 1.359 51 residues pruned to eliminate duplicates Z: 28 39.000 2.115 0.970 0.773 1.000 0.815 CB 1.415 28 residues pruned to eliminate duplicates Z: 70 45.168 2.111 0.713 0.649 0.928 0.623 CB 1.410 70 residues pruned to eliminate duplicates Z: 84 37.970 2.079 0.491 0.547 0.916 0.602 CB 1.402 84 residues pruned to eliminate duplicates Z: 61 38.158 2.026 0.691 0.633 0.950 0.700 CB 1.335 61 residues pruned to eliminate duplicates Z: 74 41.063 2.076 0.653 0.597 0.932 0.712 CB 1.371 74 residues pruned to eliminate duplicates Z: 75 39.354 2.069 0.671 0.581 0.905 0.662 CB 1.352 75 residues pruned to eliminate duplicates Z: 58 32.176 2.034 0.646 0.566 0.912 0.614 CB 1.310 58 residues pruned to eliminate duplicates Z: 72 44.907 2.093 0.648 0.612 0.972 0.690 CB 1.430 72 residues pruned to eliminate duplicates Z: 108 52.471 2.099 0.680 0.565 0.925 0.617 CB 1.459 108 residues pruned to eliminate duplicates Z: 50 36.571 2.083 0.729 0.631 0.939 0.694 CB 1.367 50 residues pruned to eliminate duplicates Z: 70 41.570 2.024 0.805 0.589 0.928 0.652 CB 1.356 70 residues pruned to eliminate duplicates Z: 55 36.327 2.027 0.759 0.583 0.963 0.630 CB 1.330 55 residues pruned to eliminate duplicates Z: 45 23.157 1.980 0.536 0.457 0.886 0.500 CB 1.354 45 residues pruned to eliminate duplicates Z: 49 25.639 2.046 0.575 0.458 0.854 0.625 CB 1.404 49 residues pruned to eliminate duplicates Z: 48 40.004 2.137 0.797 0.629 0.957 0.851 CB 1.405 48 residues pruned to eliminate duplicates Z: 43 27.551 2.080 0.611 0.525 0.881 0.500 CB 1.404 43 residues pruned to eliminate duplicates Z: 113 49.122 2.061 0.608 0.575 0.911 0.696 CB 1.431 113 residues pruned to eliminate duplicates Z: 56 44.300 2.121 0.907 0.599 0.909 0.764 CB 1.478 56 residues pruned to eliminate duplicates Z: 21 20.446 2.106 0.740 0.411 0.900 0.650 CB 1.521 21 residues pruned to eliminate duplicates Z: 39 24.706 2.083 0.532 0.483 0.868 0.553 CB 1.471 39 residues pruned to eliminate duplicates Z: 17 13.438 1.940 0.742 0.364 0.938 0.438 CB 1.227 17 residues pruned to eliminate duplicates Z: 23 18.111 2.037 0.684 0.353 0.955 0.500 CB 1.383 23 residues pruned to eliminate duplicates Z: 69 42.129 2.091 0.667 0.569 0.971 0.691 CB 1.413 69 residues pruned to eliminate duplicates Z: 83 36.042 2.071 0.543 0.502 0.841 0.561 CB 1.478 83 residues pruned to eliminate duplicates Z: 53 22.095 2.015 0.461 0.409 0.827 0.462 CB 1.383 53 residues pruned to eliminate duplicates Z: 59 41.495 2.108 0.758 0.547 0.966 0.707 CB 1.455 59 residues pruned to eliminate duplicates Z: 58 41.541 2.108 0.922 0.560 0.912 0.632 CB 1.405 58 residues pruned to eliminate duplicates Z: 44 24.220 2.036 0.559 0.460 0.860 0.558 CB 1.410 44 residues pruned to eliminate duplicates Z: 11 10.893 1.747 0.473 0.610 0.900 0.600 CB 1.340 11 residues pruned to eliminate duplicates Z: 75 39.514 2.046 0.705 0.536 0.932 0.581 CB 1.364 75 residues pruned to eliminate duplicates Z: 81 39.153 2.071 0.565 0.492 0.925 0.588 CB 1.471 81 residues pruned to eliminate duplicates Z: 80 38.286 2.070 0.527 0.499 0.899 0.582 CB 1.517 80 residues pruned to eliminate duplicates Z: 46 25.926 2.053 0.673 0.469 0.867 0.511 CB 1.340 46 residues pruned to eliminate duplicates Z: 55 38.495 2.089 0.791 0.573 0.926 0.574 CB 1.410 55 residues pruned to eliminate duplicates Z: 23 17.394 2.030 0.791 0.353 0.864 0.455 CB 1.384 23 residues pruned to eliminate duplicates Z: 41 31.676 2.118 0.684 0.511 0.925 0.575 CB 1.502 41 residues pruned to eliminate duplicates Z: 110 52.267 2.086 0.619 0.566 0.945 0.642 CB 1.472 110 residues pruned to eliminate duplicates Z: 74 42.932 2.107 0.674 0.545 0.904 0.562 CB 1.507 74 residues pruned to eliminate duplicates Z: 65 37.823 2.101 0.615 0.562 0.875 0.578 CB 1.499 65 residues pruned to eliminate duplicates Z: 27 17.181 1.983 0.420 0.483 0.885 0.538 CB 1.376 27 residues pruned to eliminate duplicates Z: 20 16.870 1.923 0.489 0.634 0.895 0.579 CB 1.332 20 residues pruned to eliminate duplicates Z: 17 17.888 1.999 0.468 0.702 0.875 0.500 CB 1.449 17 residues pruned to eliminate duplicates Z: 41 28.798 2.057 0.661 0.525 0.925 0.575 CB 1.406 41 residues pruned to eliminate duplicates Z: 21 20.973 1.940 0.552 0.675 0.950 0.550 CB 1.395 21 residues pruned to eliminate duplicates Z: 50 40.641 2.118 0.593 0.659 0.959 0.673 CB 1.548 50 residues pruned to eliminate duplicates Z: 58 34.154 2.037 0.479 0.589 0.930 0.667 CB 1.483 58 residues pruned to eliminate duplicates Z: 17 15.810 1.938 0.358 0.651 0.875 0.750 CB 1.492 17 residues pruned to eliminate duplicates Z: 17 19.303 1.941 0.480 0.701 0.938 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 50 35.161 2.102 0.623 0.639 0.857 0.633 CB 1.508 50 residues pruned to eliminate duplicates Z: 24 17.188 1.938 0.510 0.566 0.870 0.522 CB 1.321 24 residues pruned to eliminate duplicates Z: 46 31.731 2.055 0.659 0.545 0.933 0.578 CB 1.422 46 residues pruned to eliminate duplicates Z: 71 36.720 2.016 0.690 0.522 0.914 0.514 CB 1.379 71 residues pruned to eliminate duplicates Z: 7 5.137 1.604 0.387 0.485 0.833 0.500 CB 1.148 7 residues pruned to eliminate duplicates Z: 55 30.589 2.005 0.544 0.529 0.907 0.667 CB 1.440 55 residues pruned to eliminate duplicates Z: 6 4.728 1.771 0.586 0.457 0.800 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 36 32.206 2.112 0.664 0.568 0.886 0.686 CB 1.639 36 residues pruned to eliminate duplicates Z: 72 40.326 2.041 0.662 0.508 0.915 0.606 CB 1.528 72 residues pruned to eliminate duplicates Z: 37 28.034 2.088 0.555 0.542 0.861 0.722 CB 1.604 37 residues pruned to eliminate duplicates Z: 41 31.198 2.057 0.650 0.540 0.900 0.700 CB 1.553 41 residues pruned to eliminate duplicates Z: 35 26.470 2.120 0.497 0.514 0.853 0.647 CB 1.654 35 residues pruned to eliminate duplicates Z: 31 31.580 2.142 0.673 0.603 0.867 0.600 CA 1.683 31 residues pruned to eliminate duplicates Z: 37 32.002 2.098 0.583 0.571 0.917 0.722 CB 1.636 37 residues pruned to eliminate duplicates Z: 12 10.112 2.117 0.332 0.379 0.909 0.455 CA 1.354 12 residues pruned to eliminate duplicates Z: 35 36.992 2.133 0.764 0.583 0.941 0.765 CB 1.654 35 residues pruned to eliminate duplicates Z: 37 32.548 2.097 0.648 0.569 0.889 0.528 CB 1.651 37 residues pruned to eliminate duplicates Z: 36 35.054 2.100 0.635 0.614 0.943 0.743 CB 1.643 53 residues pruned to eliminate duplicates Z: 34 39.970 2.148 0.852 0.596 0.939 0.758 CB 1.699 34 residues pruned to eliminate duplicates Z: 27 41.126 2.226 0.793 0.705 1.000 0.692 CB 1.677 27 residues pruned to eliminate duplicates Z: 29 40.214 2.217 0.811 0.693 0.929 0.679 CB 1.707 29 residues pruned to eliminate duplicates Z: 31 36.195 2.181 0.684 0.673 0.900 0.667 CB 1.704 31 residues pruned to eliminate duplicates Z: 41 29.457 2.031 0.574 0.539 0.900 0.550 CA 1.557 41 residues pruned to eliminate duplicates Z: 37 35.139 2.066 0.755 0.581 1.000 0.556 CB 1.493 37 residues pruned to eliminate duplicates Z: 39 38.326 2.082 0.810 0.593 0.947 0.658 CB 1.594 39 residues pruned to eliminate duplicates Z: 36 37.421 2.108 0.848 0.602 0.914 0.629 CB 1.610 36 residues pruned to eliminate duplicates Z: 37 33.634 2.094 0.689 0.590 0.917 0.639 CB 1.587 37 residues pruned to eliminate duplicates Z: 36 31.205 2.099 0.586 0.589 0.943 0.686 CB 1.544 36 residues pruned to eliminate duplicates Z: 36 30.585 2.076 0.465 0.585 0.971 0.829 CB 1.612 36 residues pruned to eliminate duplicates Z: 36 35.286 2.084 0.702 0.608 0.971 0.743 CB 1.562 36 residues pruned to eliminate duplicates Z: 33 30.789 2.139 0.596 0.579 0.906 0.656 CB 1.631 33 residues pruned to eliminate duplicates Z: 32 35.964 2.192 0.661 0.644 0.935 0.581 CB 1.658 32 residues pruned to eliminate duplicates Z: 36 24.921 2.090 0.448 0.560 0.886 0.571 CB 1.482 36 residues pruned to eliminate duplicates Z: 32 33.560 2.174 0.536 0.664 0.935 0.806 CB 1.658 32 residues pruned to eliminate duplicates Z: 7 8.845 2.142 0.251 0.577 0.833 0.667 CB 1.501 7 residues pruned to eliminate duplicates Z: 7 8.674 2.143 0.233 0.577 0.833 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 64 44.382 2.136 0.533 0.594 0.952 0.714 CB 1.638 64 residues pruned to eliminate duplicates Z: 34 29.924 2.137 0.584 0.583 0.879 0.697 CB 1.617 34 residues pruned to eliminate duplicates Z: 62 45.367 2.212 0.529 0.599 0.934 0.754 CB 1.672 63 residues pruned to eliminate duplicates Z: 6 6.650 1.970 0.214 0.638 1.000 0.600 CA 1.093 6 residues pruned to eliminate duplicates Z: 61 45.647 2.209 0.486 0.613 0.933 0.750 CB 1.727 61 residues pruned to eliminate duplicates Z: 38 35.296 2.172 0.527 0.566 0.973 0.649 CB 1.687 38 residues pruned to eliminate duplicates Z: 28 35.837 2.267 0.557 0.644 1.000 0.778 CB 1.708 28 residues pruned to eliminate duplicates Z: 21 35.445 2.293 0.612 0.761 1.000 0.750 CB 1.701 21 residues pruned to eliminate duplicates Z: 37 33.836 2.182 0.520 0.584 0.944 0.722 CB 1.661 37 residues pruned to eliminate duplicates Z: 138 59.839 2.100 0.651 0.585 0.934 0.642 CB 1.455 138 residues pruned to eliminate duplicates Z: 29 30.316 2.184 0.460 0.643 0.964 0.714 CB 1.631 29 residues pruned to eliminate duplicates Z: 36 37.578 2.224 0.500 0.627 0.971 0.800 CB 1.740 36 residues pruned to eliminate duplicates Z: 37 38.718 2.200 0.597 0.580 0.972 0.806 CB 1.750 37 residues pruned to eliminate duplicates Z: 61 47.457 2.213 0.514 0.601 0.983 0.700 CB 1.689 61 residues pruned to eliminate duplicates Z: 28 34.515 2.261 0.559 0.622 1.000 0.778 CB 1.680 28 residues pruned to eliminate duplicates Z: 37 38.662 2.201 0.608 0.611 0.972 0.694 CB 1.686 37 residues pruned to eliminate duplicates Z: 37 37.737 2.197 0.651 0.578 0.944 0.750 CB 1.704 37 residues pruned to eliminate duplicates Z: 62 48.239 2.186 0.595 0.617 0.967 0.754 CB 1.639 62 residues pruned to eliminate duplicates Z: 37 38.102 2.184 0.632 0.577 0.972 0.611 CB 1.702 37 residues pruned to eliminate duplicates Z: 29 33.718 2.196 0.562 0.616 1.000 0.786 CB 1.665 28 residues pruned to eliminate duplicates Z: 19 41.996 2.345 0.771 0.834 1.000 0.889 CB 1.787 25 residues pruned to eliminate duplicates Z: 19 34.801 2.312 0.642 0.802 0.944 0.833 CB 1.758 19 residues pruned to eliminate duplicates Z: 63 45.124 2.137 0.610 0.586 0.952 0.677 CB 1.611 57 residues pruned to eliminate duplicates Z: 20 39.086 2.286 0.746 0.834 0.947 0.737 CB 1.778 20 residues pruned to eliminate duplicates Z: 36 38.024 2.188 0.649 0.589 0.971 0.743 CB 1.684 36 residues pruned to eliminate duplicates Z: 45 38.744 2.146 0.530 0.587 0.977 0.750 CB 1.675 45 residues pruned to eliminate duplicates Z: 20 38.221 2.323 0.649 0.772 1.000 0.737 CB 1.800 20 residues pruned to eliminate duplicates Z: 43 32.903 2.104 0.528 0.507 0.952 0.643 CB 1.647 43 residues pruned to eliminate duplicates Z: 6 6.370 1.803 0.333 0.433 1.000 1.000 CA 1.270 6 residues pruned to eliminate duplicates Z: 37 36.097 2.190 0.474 0.606 1.000 0.778 CB 1.686 37 residues pruned to eliminate duplicates Z: 63 45.592 2.162 0.520 0.610 0.952 0.742 CB 1.668 63 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 68 B: 88 C: 56 CC for partial structure against native data = 42.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.421, Connect. = 0.758 for dens.mod. cycle 1 = 0.306, Contrast = 0.482, Connect. = 0.780 for dens.mod. cycle 2 = 0.307, Contrast = 0.576, Connect. = 0.806 for dens.mod. cycle 3 = 0.307, Contrast = 0.577, Connect. = 0.805 for dens.mod. cycle 4 = 0.307, Contrast = 0.586, Connect. = 0.807 for dens.mod. cycle 5 = 0.307, Contrast = 0.587, Connect. = 0.808 for dens.mod. cycle 6 = 0.307, Contrast = 0.591, Connect. = 0.810 for dens.mod. cycle 7 = 0.307, Contrast = 0.592, Connect. = 0.810 for dens.mod. cycle 8 = 0.307, Contrast = 0.594, Connect. = 0.811 for dens.mod. cycle 9 TimeTaking 81.25