++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:35:59 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: ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.ins Phases from ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.phi Native data from ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.hkl Listing output to ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.lst Phases output to ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.phs Poly-Ala trace output to ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 41044 Reflections read from file ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.phi 41044 Reflections read from file ./1vp8-1.5-parrot-noncs/1vp8-1.5-parrot-noncs.hkl 41044 Unique data, highest resolution = 1.531 Angstroms Anisotropic scaling: intensities multiplied by 0.000046h^2 +0.000046k^2 -0.000106l^2 +0.000000kl +0.000000hl +0.000046hk 36 Reflections with d > 1.731 and 0 in range 1.731 > d > 1.531 added Density sharpening factor set to 1.45 Fourier grid = 256 x 256 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.708 = 0.292, Contrast = 0.183, Connect. = 0.595 for dens.mod. cycle 1 = 0.300, Contrast = 0.448, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.919, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 0.962, Connect. = 0.834 for dens.mod. cycle 5 = 0.300, Contrast = 0.979, Connect. = 0.838 for dens.mod. cycle 6 = 0.300, Contrast = 0.988, Connect. = 0.839 for dens.mod. cycle 7 = 0.300, Contrast = 0.993, Connect. = 0.840 for dens.mod. cycle 8 = 0.300, Contrast = 0.996, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 0.997, Connect. = 0.841 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1226 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 61.850 2.726 0.987 0.933 1.000 0.929 CB 2.129 B: 14 75.421 2.824 1.189 0.937 1.000 0.846 CB 2.355 15 residues pruned to eliminate duplicates C: 13 64.004 2.785 1.040 0.937 1.000 0.917 CA 2.263 13 residues pruned to eliminate duplicates D: 15 65.243 2.704 1.150 0.932 1.000 1.000 CB 2.094 15 residues pruned to eliminate duplicates E: 15 57.102 2.705 0.900 0.923 1.000 0.929 CB 2.087 15 residues pruned to eliminate duplicates F: 15 70.575 2.697 1.298 0.933 1.000 1.000 CB 2.124 15 residues pruned to eliminate duplicates G: 15 61.610 2.693 1.033 0.925 1.000 1.000 CB 2.110 15 residues pruned to eliminate duplicates H: 18 69.346 2.590 1.497 0.936 1.000 0.941 CB 1.812 I: 17 77.429 2.699 1.534 0.935 1.000 0.938 CB 1.973 18 residues pruned to eliminate duplicates J: 14 65.847 2.560 1.451 0.950 1.000 1.000 C 2.007 14 residues pruned to eliminate duplicates K: 17 72.044 2.700 1.392 0.955 1.000 1.000 CB 1.917 17 residues pruned to eliminate duplicates L: 15 58.337 2.681 0.978 0.932 1.000 0.929 C 2.052 15 residues pruned to eliminate duplicates M: 18 67.637 2.601 1.447 0.943 1.000 0.882 CB 1.787 18 residues pruned to eliminate duplicates N: 19 61.140 2.451 1.417 0.892 1.000 0.833 CB 1.747 19 residues pruned to eliminate duplicates O: 18 62.994 2.511 1.425 0.878 1.000 0.706 CB 1.820 18 residues pruned to eliminate duplicates P: 19 62.795 2.460 1.359 0.912 1.000 0.944 CB 1.806 19 residues pruned to eliminate duplicates Q: 10 48.249 2.693 1.007 0.905 1.000 0.556 CB 2.119 R: 18 73.666 2.593 1.667 0.944 1.000 0.941 CB 1.789 18 residues pruned to eliminate duplicates S: 11 57.125 2.551 1.328 0.933 1.000 0.800 CB 2.123 10 residues pruned to eliminate duplicates T: 15 66.669 2.639 1.241 0.940 1.000 1.000 C 2.092 15 residues pruned to eliminate duplicates U: 18 69.805 2.589 1.480 0.944 1.000 0.941 CB 1.826 18 residues pruned to eliminate duplicates V: 18 66.589 2.548 1.465 0.928 1.000 0.765 CB 1.801 18 residues pruned to eliminate duplicates W: 11 39.933 2.401 1.366 0.836 0.900 0.600 CB 1.848 11 residues pruned to eliminate duplicates X: 14 52.999 2.538 1.267 0.853 0.923 0.923 CB 2.045 14 residues pruned to eliminate duplicates Y: 11 39.178 2.403 1.229 0.920 0.900 0.700 CB 1.810 11 residues pruned to eliminate duplicates Z: 89 63.365 2.252 0.900 0.588 0.909 0.693 CB 1.595 Z: 10 43.432 2.699 1.136 0.864 0.889 0.778 CB 2.071 10 residues pruned to eliminate duplicates Z: 18 60.780 2.570 1.271 0.930 1.000 0.824 CB 1.767 18 residues pruned to eliminate duplicates Z: 18 67.760 2.572 1.551 0.938 1.000 0.941 CB 1.742 18 residues pruned to eliminate duplicates Z: 43 38.304 2.314 0.832 0.489 0.905 0.643 CB 1.558 43 residues pruned to eliminate duplicates Z: 15 46.047 2.440 1.006 0.892 0.929 0.929 C 1.945 15 residues pruned to eliminate duplicates Z: 9 44.618 2.636 1.040 0.918 1.000 1.000 CB 2.068 9 residues pruned to eliminate duplicates Z: 6 21.349 2.205 0.907 0.860 1.000 0.800 CA 1.669 Z: 19 59.373 2.450 1.225 0.905 1.000 0.944 CB 1.828 19 residues pruned to eliminate duplicates Z: 56 69.454 2.459 1.404 0.576 0.927 0.636 CB 1.589 31 residues pruned to eliminate duplicates Z: 14 72.537 2.595 1.661 0.954 1.000 0.923 C 2.004 14 residues pruned to eliminate duplicates Z: 17 67.593 2.671 1.267 0.929 1.000 0.938 CB 1.952 17 residues pruned to eliminate duplicates Z: 18 64.555 2.537 1.414 0.934 1.000 0.647 CB 1.783 18 residues pruned to eliminate duplicates Z: 18 63.975 2.508 1.415 0.950 1.000 1.000 CB 1.767 18 residues pruned to eliminate duplicates Z: 19 67.444 2.458 1.554 0.915 1.000 0.889 CB 1.790 19 residues pruned to eliminate duplicates Z: 87 69.687 2.279 1.037 0.590 0.919 0.547 CB 1.616 89 residues pruned to eliminate duplicates Z: 14 61.518 2.747 1.050 0.905 1.000 1.000 C 2.156 14 residues pruned to eliminate duplicates Z: 18 40.669 2.560 0.599 0.754 0.941 0.765 CB 2.042 18 residues pruned to eliminate duplicates Z: 22 19.565 2.219 1.138 0.372 0.857 0.524 CB 1.204 22 residues pruned to eliminate duplicates Z: 100 87.515 2.431 1.174 0.598 0.909 0.646 CB 1.668 99 residues pruned to eliminate duplicates Z: 15 53.381 2.481 1.009 0.926 1.000 0.929 C 2.008 15 residues pruned to eliminate duplicates Z: 13 47.101 2.708 0.668 0.892 1.000 0.833 CB 2.162 13 residues pruned to eliminate duplicates Z: 14 72.060 2.550 1.765 0.945 1.000 0.846 C 1.961 14 residues pruned to eliminate duplicates Z: 6 13.230 2.282 0.225 0.875 1.000 1.000 CA 1.539 6 residues pruned to eliminate duplicates Z: 55 49.948 2.278 0.906 0.551 0.926 0.611 CB 1.608 55 residues pruned to eliminate duplicates Z: 20 45.204 2.234 0.853 0.892 1.000 0.737 CA 1.799 20 residues pruned to eliminate duplicates Z: 46 47.846 2.223 0.860 0.617 0.956 0.667 CB 1.617 46 residues pruned to eliminate duplicates Z: 21 39.294 2.137 0.761 0.893 1.000 0.850 CB 1.676 21 residues pruned to eliminate duplicates Z: 11 21.804 2.139 0.475 0.904 1.000 0.900 CB 1.556 11 residues pruned to eliminate duplicates Z: 13 14.638 1.857 0.337 0.827 0.917 0.750 CB 1.399 13 residues pruned to eliminate duplicates Z: 19 47.613 2.311 0.987 0.905 0.944 0.889 CB 1.841 19 residues pruned to eliminate duplicates Z: 6 4.462 1.880 0.694 0.491 0.800 0.400 CA 0.790 Z: 19 46.948 2.318 0.813 0.919 1.000 0.833 CB 1.856 20 residues pruned to eliminate duplicates Z: 35 42.783 2.276 1.037 0.580 0.912 0.588 CB 1.607 35 residues pruned to eliminate duplicates Z: 19 37.206 2.258 0.653 0.884 1.000 0.889 CB 1.697 19 residues pruned to eliminate duplicates Z: 11 33.905 2.380 0.807 0.911 1.000 0.700 CB 1.766 11 residues pruned to eliminate duplicates Z: 54 62.902 2.473 1.221 0.576 0.868 0.585 CB 1.684 54 residues pruned to eliminate duplicates Z: 14 18.461 2.080 0.734 0.585 0.923 0.769 CB 1.418 Z: 11 28.065 2.173 0.712 0.925 1.000 0.900 CB 1.674 11 residues pruned to eliminate duplicates Z: 57 55.311 2.300 1.048 0.581 0.875 0.661 CB 1.659 57 residues pruned to eliminate duplicates Z: 18 41.786 2.129 0.951 0.930 1.000 1.000 CA 1.706 18 residues pruned to eliminate duplicates Z: 9 6.750 1.837 0.376 0.418 1.000 0.500 CB 1.029 5 residues pruned to eliminate duplicates Z: 21 40.989 2.110 0.913 0.900 0.950 0.800 CB 1.707 21 residues pruned to eliminate duplicates Z: 14 21.516 2.092 0.970 0.562 0.923 0.769 CB 1.477 14 residues pruned to eliminate duplicates Z: 19 36.389 2.016 0.855 0.940 1.000 1.000 CB 1.593 19 residues pruned to eliminate duplicates Z: 19 62.383 2.418 1.508 0.902 1.000 0.667 CB 1.730 19 residues pruned to eliminate duplicates Z: 52 48.724 2.254 1.077 0.558 0.882 0.588 CB 1.561 52 residues pruned to eliminate duplicates Z: 21 42.793 2.149 0.916 0.870 1.000 0.900 CB 1.696 21 residues pruned to eliminate duplicates Z: 7 19.149 2.248 0.969 0.680 0.833 0.500 CB 1.795 7 residues pruned to eliminate duplicates Z: 16 21.699 2.164 1.050 0.555 0.867 0.733 CB 1.382 16 residues pruned to eliminate duplicates Z: 25 27.254 2.461 0.713 0.320 0.917 0.417 CB 1.756 20 residues pruned to eliminate duplicates Z: 16 17.575 2.145 0.514 0.445 0.933 0.467 CB 1.583 16 residues pruned to eliminate duplicates Z: 14 20.274 2.015 0.389 0.816 1.000 0.769 CB 1.527 14 residues pruned to eliminate duplicates Z: 21 47.715 2.157 1.030 0.912 1.000 0.900 CB 1.726 21 residues pruned to eliminate duplicates Z: 69 53.047 2.301 0.898 0.522 0.912 0.618 CB 1.581 69 residues pruned to eliminate duplicates Z: 18 31.199 2.141 0.468 0.939 1.000 0.941 CB 1.674 18 residues pruned to eliminate duplicates Z: 16 9.335 2.009 0.613 0.350 0.667 0.400 CB 1.313 16 residues pruned to eliminate duplicates Z: 60 40.439 2.215 0.774 0.546 0.881 0.610 CB 1.453 60 residues pruned to eliminate duplicates Z: 18 71.142 2.531 1.702 0.933 1.000 0.824 CB 1.760 18 residues pruned to eliminate duplicates Z: 59 45.085 2.221 0.854 0.556 0.897 0.724 CB 1.519 59 residues pruned to eliminate duplicates Z: 13 19.850 2.043 0.288 0.892 1.000 1.000 CA 1.565 13 residues pruned to eliminate duplicates Z: 11 26.886 2.161 0.680 0.906 1.000 0.900 CB 1.666 11 residues pruned to eliminate duplicates Z: 27 20.738 2.177 0.675 0.260 0.923 0.423 CB 1.590 27 residues pruned to eliminate duplicates Z: 11 29.713 2.211 0.773 0.911 1.000 1.000 CB 1.699 11 residues pruned to eliminate duplicates Z: 12 26.423 2.101 0.654 0.878 1.000 0.818 CB 1.664 12 residues pruned to eliminate duplicates Z: 6 14.981 2.253 0.462 0.848 1.000 0.600 C 1.510 6 residues pruned to eliminate duplicates Z: 11 26.832 2.147 0.655 0.920 1.000 0.900 CB 1.681 11 residues pruned to eliminate duplicates Z: 35 32.737 2.152 0.741 0.588 0.882 0.647 CB 1.561 35 residues pruned to eliminate duplicates Z: 19 51.458 2.342 0.984 0.898 1.000 0.778 CB 1.867 19 residues pruned to eliminate duplicates Z: 60 78.553 2.580 1.292 0.601 0.915 0.627 CB 1.716 60 residues pruned to eliminate duplicates Z: 109 67.820 2.295 0.835 0.561 0.898 0.657 CB 1.626 110 residues pruned to eliminate duplicates Z: 36 32.424 2.286 0.701 0.489 0.943 0.629 CB 1.512 36 residues pruned to eliminate duplicates Z: 6 14.013 2.360 0.481 0.828 0.800 0.600 CA 1.688 6 residues pruned to eliminate duplicates Z: 79 60.068 2.308 0.942 0.580 0.885 0.603 CB 1.589 79 residues pruned to eliminate duplicates Z: 12 29.764 2.118 0.868 0.874 1.000 0.818 CB 1.652 12 residues pruned to eliminate duplicates Z: 6 16.649 2.284 0.511 0.858 1.000 0.600 C 1.588 6 residues pruned to eliminate duplicates Z: 69 75.730 2.468 1.051 0.618 0.912 0.676 CB 1.780 69 residues pruned to eliminate duplicates Z: 19 53.865 2.325 1.190 0.914 0.944 0.889 CB 1.867 19 residues pruned to eliminate duplicates Z: 11 15.417 1.960 0.247 0.792 1.000 0.700 CB 1.544 11 residues pruned to eliminate duplicates Z: 12 19.064 2.052 0.329 0.848 1.000 0.727 CB 1.564 12 residues pruned to eliminate duplicates Z: 12 21.770 2.033 0.706 0.866 1.000 0.818 CB 1.385 12 residues pruned to eliminate duplicates Z: 23 20.889 2.314 0.532 0.346 0.909 0.591 CB 1.633 23 residues pruned to eliminate duplicates Z: 32 47.233 2.209 1.007 0.694 0.968 0.742 CB 1.656 32 residues pruned to eliminate duplicates Z: 20 31.976 2.466 0.854 0.432 0.895 0.526 CB 1.923 20 residues pruned to eliminate duplicates Z: 35 45.438 2.374 1.047 0.586 0.912 0.735 CB 1.618 35 residues pruned to eliminate duplicates Z: 32 33.713 2.289 0.756 0.548 0.903 0.742 CB 1.591 32 residues pruned to eliminate duplicates Z: 37 42.038 2.320 0.906 0.551 0.944 0.639 CB 1.596 37 residues pruned to eliminate duplicates Z: 15 62.254 2.568 1.258 0.908 1.000 0.643 CB 2.037 15 residues pruned to eliminate duplicates Z: 39 49.530 2.304 1.138 0.564 0.947 0.579 CB 1.619 39 residues pruned to eliminate duplicates Z: 19 22.517 2.256 0.780 0.408 0.833 0.444 CB 1.746 19 residues pruned to eliminate duplicates Z: 11 26.418 2.170 0.711 0.824 1.000 0.800 CB 1.699 11 residues pruned to eliminate duplicates Z: 10 26.442 2.293 1.146 0.839 0.778 0.667 CB 1.720 10 residues pruned to eliminate duplicates Z: 57 49.852 2.272 0.961 0.588 0.857 0.696 CB 1.604 57 residues pruned to eliminate duplicates Z: 40 35.774 2.233 0.917 0.478 0.846 0.615 CB 1.618 40 residues pruned to eliminate duplicates Z: 38 41.357 2.353 0.980 0.537 0.919 0.676 CB 1.531 38 residues pruned to eliminate duplicates Z: 59 44.413 2.243 0.911 0.575 0.828 0.638 CB 1.528 59 residues pruned to eliminate duplicates Z: 10 32.207 2.343 0.937 0.852 1.000 0.778 CB 1.750 10 residues pruned to eliminate duplicates Z: 21 43.427 2.107 0.978 0.875 1.000 0.800 CB 1.695 21 residues pruned to eliminate duplicates Z: 13 49.214 2.736 0.631 0.933 1.000 0.917 CB 2.222 13 residues pruned to eliminate duplicates Z: 9 29.358 2.418 0.757 0.882 1.000 0.875 CB 1.768 9 residues pruned to eliminate duplicates Z: 18 44.406 2.476 0.849 0.923 1.000 0.882 CB 1.652 18 residues pruned to eliminate duplicates Z: 14 37.955 2.634 0.642 0.887 0.923 0.692 CB 1.902 14 residues pruned to eliminate duplicates Z: 10 11.361 2.176 0.912 0.246 0.778 0.778 CB 1.570 10 residues pruned to eliminate duplicates Z: 58 51.432 2.376 1.210 0.457 0.912 0.684 CB 1.485 58 residues pruned to eliminate duplicates Z: 13 18.152 1.961 0.389 0.817 1.000 0.750 CB 1.461 13 residues pruned to eliminate duplicates Z: 26 32.858 2.214 0.750 0.640 0.920 0.640 CB 1.617 26 residues pruned to eliminate duplicates Z: 15 62.716 2.520 1.451 0.932 1.000 0.786 C 1.895 15 residues pruned to eliminate duplicates Z: 15 18.037 1.998 0.862 0.491 0.857 0.714 CA 1.526 15 residues pruned to eliminate duplicates Z: 6 23.234 2.511 0.921 0.638 1.000 0.800 CB 1.893 6 residues pruned to eliminate duplicates Z: 14 14.181 2.235 0.940 0.419 0.846 0.462 CB 1.167 14 residues pruned to eliminate duplicates Z: 11 25.433 2.171 0.622 0.887 1.000 1.000 CB 1.647 11 residues pruned to eliminate duplicates Z: 11 18.349 2.047 0.905 0.377 1.000 0.600 CB 1.696 11 residues pruned to eliminate duplicates Z: 20 45.445 2.251 1.043 0.895 1.000 0.842 CB 1.626 20 residues pruned to eliminate duplicates Z: 13 10.634 1.908 0.491 0.352 0.917 0.250 CB 1.381 13 residues pruned to eliminate duplicates Z: 6 2.921 1.649 0.085 0.471 0.800 0.600 C 0.940 Z: 33 45.893 2.177 0.997 0.683 0.969 0.688 CB 1.629 33 residues pruned to eliminate duplicates Z: 14 15.333 1.996 0.744 0.490 0.923 0.692 CB 1.336 14 residues pruned to eliminate duplicates Z: 36 42.383 2.156 0.996 0.665 0.914 0.800 CB 1.563 36 residues pruned to eliminate duplicates Z: 22 28.360 2.432 0.818 0.352 0.952 0.571 CB 1.725 22 residues pruned to eliminate duplicates Z: 38 87.311 2.649 1.431 0.759 0.946 0.838 CB 1.872 38 residues pruned to eliminate duplicates Z: 20 46.405 2.237 1.002 0.877 0.947 0.737 CB 1.822 20 residues pruned to eliminate duplicates Z: 11 25.636 2.019 1.065 0.745 1.000 0.900 CB 1.562 11 residues pruned to eliminate duplicates Z: 6 8.484 1.604 1.180 0.448 1.000 0.800 CA 1.145 Z: 12 30.243 2.019 0.945 0.883 1.000 0.455 CB 1.679 12 residues pruned to eliminate duplicates Z: 23 22.972 2.435 0.513 0.323 0.909 0.500 CB 1.776 23 residues pruned to eliminate duplicates Z: 15 19.837 1.920 0.868 0.520 1.000 0.857 C 1.449 14 residues pruned to eliminate duplicates Z: 19 19.452 2.240 1.185 0.390 0.889 0.556 CB 1.184 19 residues pruned to eliminate duplicates Z: 16 36.125 2.132 0.829 0.921 1.000 1.000 CA 1.683 16 residues pruned to eliminate duplicates Z: 13 18.178 2.245 0.924 0.396 0.917 0.750 CB 1.479 13 residues pruned to eliminate duplicates Z: 21 41.411 2.306 0.857 0.815 0.950 0.850 CB 1.730 21 residues pruned to eliminate duplicates Z: 70 84.313 2.565 1.333 0.625 0.884 0.623 CB 1.705 70 residues pruned to eliminate duplicates Z: 16 44.105 2.400 1.246 0.810 1.000 0.933 CB 1.612 16 residues pruned to eliminate duplicates Z: 8 7.582 1.576 0.517 0.397 1.000 0.429 O 1.336 8 residues pruned to eliminate duplicates Z: 12 11.230 2.048 0.871 0.427 0.727 0.545 CB 1.312 12 residues pruned to eliminate duplicates Z: 14 16.010 1.978 0.727 0.475 0.923 0.615 CB 1.444 14 residues pruned to eliminate duplicates Z: 64 49.741 2.292 0.850 0.520 0.905 0.651 CB 1.601 64 residues pruned to eliminate duplicates Z: 8 6.077 1.461 0.786 0.748 1.000 0.286 CA 0.705 8 residues pruned to eliminate duplicates Z: 19 55.733 2.422 1.097 0.937 1.000 1.000 CB 1.800 19 residues pruned to eliminate duplicates Z: 14 50.058 2.700 0.683 0.913 1.000 0.923 CB 2.163 14 residues pruned to eliminate duplicates Z: 13 22.641 2.082 0.787 0.588 1.000 0.833 CB 1.615 13 residues pruned to eliminate duplicates Z: 42 47.450 2.342 0.875 0.633 0.902 0.756 CB 1.651 42 residues pruned to eliminate duplicates Z: 18 59.546 2.581 1.154 0.937 1.000 0.941 CB 1.807 18 residues pruned to eliminate duplicates Z: 17 48.004 2.639 0.792 0.811 0.938 0.875 CA 2.065 17 residues pruned to eliminate duplicates Z: 14 24.076 2.552 0.696 0.422 0.846 0.538 CA 1.976 14 residues pruned to eliminate duplicates Z: 39 42.186 2.389 0.862 0.575 0.921 0.737 CB 1.555 39 residues pruned to eliminate duplicates Z: 19 18.519 2.187 0.980 0.420 0.889 0.444 CB 1.233 19 residues pruned to eliminate duplicates Z: 12 25.906 2.064 0.897 0.831 0.909 0.727 CB 1.648 12 residues pruned to eliminate duplicates Z: 47 33.596 2.206 0.758 0.511 0.913 0.587 CB 1.384 47 residues pruned to eliminate duplicates Z: 6 6.360 1.549 0.771 0.807 0.800 0.800 CA 0.992 6 residues pruned to eliminate duplicates Z: 6 3.859 1.328 0.886 0.286 0.800 0.400 CB 1.096 Z: 52 74.816 2.523 1.171 0.651 0.941 0.686 CB 1.764 52 residues pruned to eliminate duplicates Z: 34 39.253 2.289 1.006 0.557 0.879 0.697 CB 1.603 34 residues pruned to eliminate duplicates Z: 49 85.735 2.565 1.376 0.707 0.938 0.750 CB 1.794 49 residues pruned to eliminate duplicates 6 1.811 1.386 0.350 0.475 0.800 0.600 CB 0.555 ? Z: 12 34.155 2.375 1.049 0.660 1.000 0.909 C 1.824 12 residues pruned to eliminate duplicates Z: 9 5.374 1.629 0.396 0.187 0.875 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 17 42.215 2.344 1.229 0.860 0.938 0.812 CB 1.585 17 residues pruned to eliminate duplicates Z: 68 57.465 2.376 1.150 0.459 0.881 0.612 CB 1.627 68 residues pruned to eliminate duplicates Z: 22 31.063 2.447 0.963 0.305 0.905 0.571 CB 1.938 26 residues pruned to eliminate duplicates Z: 11 32.908 2.334 1.192 0.702 0.900 0.800 CB 1.880 11 residues pruned to eliminate duplicates Z: 19 56.419 2.425 1.114 0.906 1.000 0.833 CB 1.845 19 residues pruned to eliminate duplicates Z: 32 35.676 2.207 0.986 0.605 0.839 0.710 CB 1.578 32 residues pruned to eliminate duplicates Z: 52 49.887 2.363 1.083 0.523 0.922 0.608 CB 1.506 52 residues pruned to eliminate duplicates Z: 34 34.439 2.247 0.760 0.522 0.939 0.697 CB 1.579 34 residues pruned to eliminate duplicates Z: 7 10.746 1.820 0.657 0.720 1.000 1.000 CB 1.192 7 residues pruned to eliminate duplicates Z: 6 4.719 1.514 0.782 0.279 1.000 0.400 CA 1.004 Z: 11 36.828 2.177 1.174 0.921 1.000 0.800 CB 1.732 11 residues pruned to eliminate duplicates Z: 21 33.089 2.515 1.085 0.315 0.950 0.550 CB 1.823 21 residues pruned to eliminate duplicates Z: 42 45.305 2.412 1.114 0.526 0.854 0.707 CB 1.585 42 residues pruned to eliminate duplicates Z: 25 29.910 2.030 0.883 0.566 0.958 0.667 CB 1.564 26 residues pruned to eliminate duplicates Z: 19 29.283 2.476 0.822 0.354 0.944 0.556 CB 1.897 19 residues pruned to eliminate duplicates Z: 97 69.876 2.252 1.016 0.609 0.896 0.677 CB 1.582 97 residues pruned to eliminate duplicates Z: 35 39.095 2.260 0.999 0.551 0.941 0.765 CB 1.501 35 residues pruned to eliminate duplicates Z: 19 54.454 2.416 1.185 0.876 1.000 0.889 CB 1.768 19 residues pruned to eliminate duplicates Z: 16 60.248 2.655 1.198 0.739 1.000 0.867 C 2.151 16 residues pruned to eliminate duplicates Z: 12 24.619 1.907 0.985 0.897 1.000 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 15 19.820 2.247 0.662 0.430 1.000 0.643 CB 1.525 15 residues pruned to eliminate duplicates Z: 12 20.346 2.015 0.594 0.853 1.000 0.727 CB 1.412 12 residues pruned to eliminate duplicates Z: 7 4.626 1.641 0.674 0.319 0.667 0.667 CA 1.259 7 residues pruned to eliminate duplicates Z: 6 14.543 2.253 0.710 0.723 1.000 0.400 CA 1.381 6 residues pruned to eliminate duplicates Z: 7 7.813 1.953 0.605 0.493 1.000 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 12 33.776 2.270 1.219 0.769 1.000 0.818 CB 1.593 12 residues pruned to eliminate duplicates Z: 15 18.326 2.050 0.751 0.479 0.857 0.643 C 1.626 15 residues pruned to eliminate duplicates Z: 7 13.285 2.175 0.686 0.492 1.000 0.500 CA 1.491 7 residues pruned to eliminate duplicates Z: 6 10.684 1.818 0.594 0.608 1.000 0.600 CA 1.487 6 residues pruned to eliminate duplicates Z: 6 4.230 1.579 0.769 0.346 0.800 0.400 C 1.001 Z: 9 18.644 2.356 0.299 0.825 1.000 0.875 CB 1.626 9 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 190 CC for partial structure against native data = 42.02 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.725, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.893, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 0.931, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.958, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.972, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.983, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.989, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.993, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.995, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1279 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 55.412 2.716 0.779 0.918 1.000 1.000 CB 2.162 B: 15 63.510 2.761 0.973 0.931 1.000 0.929 CB 2.177 15 residues pruned to eliminate duplicates C: 15 56.165 2.602 0.896 0.908 1.000 0.929 C 2.160 15 residues pruned to eliminate duplicates D: 14 52.987 2.651 0.925 0.867 0.923 0.846 CB 2.283 15 residues pruned to eliminate duplicates E: 15 53.672 2.700 0.690 0.930 1.000 0.929 CB 2.199 15 residues pruned to eliminate duplicates F: 15 65.393 2.601 1.289 0.941 1.000 1.000 C 2.038 15 residues pruned to eliminate duplicates G: 15 51.245 2.426 0.983 0.944 1.000 1.000 CA 1.971 15 residues pruned to eliminate duplicates H: 19 70.841 2.477 1.382 0.919 1.000 0.889 C 1.994 I: 19 58.102 2.471 1.152 0.899 0.944 0.722 C 1.950 19 residues pruned to eliminate duplicates J: 18 66.439 2.630 1.190 0.954 1.000 1.000 CB 1.924 18 residues pruned to eliminate duplicates K: 15 69.313 2.636 1.469 0.911 1.000 0.786 C 2.017 14 residues pruned to eliminate duplicates L: 19 59.725 2.503 1.069 0.867 1.000 0.778 CB 1.988 19 residues pruned to eliminate duplicates M: 15 55.622 2.690 0.788 0.941 1.000 1.000 CB 2.145 15 residues pruned to eliminate duplicates N: 15 57.955 2.683 0.864 0.919 1.000 0.929 CB 2.182 15 residues pruned to eliminate duplicates O: 11 36.853 2.448 1.062 0.895 0.900 0.600 CB 1.838 P: 19 66.927 2.524 1.218 0.923 1.000 0.944 CB 1.980 19 residues pruned to eliminate duplicates Q: 19 62.299 2.506 1.413 0.857 0.944 0.833 CB 1.894 19 residues pruned to eliminate duplicates R: 15 77.866 2.655 1.594 0.923 1.000 1.000 C 2.123 15 residues pruned to eliminate duplicates S: 10 47.392 2.655 0.996 0.899 1.000 0.667 CA 2.130 11 residues pruned to eliminate duplicates T: 19 55.762 2.462 1.210 0.846 0.944 0.833 CB 1.900 19 residues pruned to eliminate duplicates U: 10 48.606 2.729 0.955 0.866 1.000 0.778 CB 2.222 10 residues pruned to eliminate duplicates V: 19 74.224 2.508 1.485 0.910 1.000 0.889 CB 1.991 19 residues pruned to eliminate duplicates W: 18 68.576 2.579 1.369 0.921 1.000 0.882 CB 1.915 18 residues pruned to eliminate duplicates X: 17 68.870 2.678 1.190 0.918 1.000 0.812 CB 2.070 17 residues pruned to eliminate duplicates Y: 67 50.473 2.313 0.797 0.537 0.879 0.682 CB 1.640 Z: 18 76.122 2.645 1.449 0.948 1.000 0.941 CB 1.968 18 residues pruned to eliminate duplicates Z: 18 67.735 2.631 1.271 0.937 1.000 0.941 CB 1.914 19 residues pruned to eliminate duplicates Z: 10 44.640 2.697 0.881 0.919 1.000 0.778 CB 2.068 10 residues pruned to eliminate duplicates Z: 18 68.990 2.606 1.272 0.952 1.000 0.941 CB 1.947 18 residues pruned to eliminate duplicates Z: 18 66.060 2.626 1.136 0.940 1.000 0.882 CB 1.983 18 residues pruned to eliminate duplicates Z: 15 59.606 2.554 1.129 0.930 1.000 0.786 C 2.049 15 residues pruned to eliminate duplicates Z: 10 45.715 2.614 1.029 0.877 1.000 0.778 CA 2.087 10 residues pruned to eliminate duplicates Z: 6 22.897 2.362 0.719 0.873 1.000 0.600 CA 1.838 Z: 67 48.514 2.290 0.846 0.539 0.864 0.652 CB 1.574 67 residues pruned to eliminate duplicates Z: 15 63.949 2.584 1.301 0.901 1.000 0.429 C 2.051 16 residues pruned to eliminate duplicates Z: 18 75.859 2.627 1.446 0.949 1.000 0.706 CB 1.975 18 residues pruned to eliminate duplicates Z: 15 49.363 2.593 0.826 0.905 1.000 0.786 CB 1.983 15 residues pruned to eliminate duplicates Z: 10 42.481 2.449 1.162 0.905 1.000 1.000 CB 1.904 9 residues pruned to eliminate duplicates Z: 19 24.452 2.326 1.289 0.389 0.889 0.556 CB 1.370 Z: 45 44.117 2.320 0.894 0.560 0.909 0.636 CB 1.571 45 residues pruned to eliminate duplicates Z: 18 68.665 2.611 1.305 0.940 1.000 0.941 CB 1.922 18 residues pruned to eliminate duplicates Z: 11 33.438 2.435 0.912 0.885 0.900 0.600 CB 1.823 11 residues pruned to eliminate duplicates Z: 11 25.671 2.311 0.809 0.875 0.800 0.600 CB 1.766 11 residues pruned to eliminate duplicates Z: 20 38.065 2.246 0.521 0.887 1.000 0.842 CA 1.844 Z: 11 19.922 2.094 0.529 0.902 1.000 0.800 CB 1.404 11 residues pruned to eliminate duplicates Z: 17 41.435 2.601 0.548 0.829 0.938 0.875 CB 2.065 17 residues pruned to eliminate duplicates Z: 10 47.668 2.708 0.934 0.887 1.000 0.889 CB 2.188 10 residues pruned to eliminate duplicates Z: 23 24.933 2.110 0.853 0.534 0.864 0.682 CB 1.523 23 residues pruned to eliminate duplicates Z: 14 55.770 2.796 0.675 0.926 1.000 0.846 C 2.316 14 residues pruned to eliminate duplicates Z: 20 40.861 2.185 0.687 0.891 1.000 0.895 CA 1.828 20 residues pruned to eliminate duplicates Z: 17 33.010 2.257 0.422 0.954 1.000 1.000 CA 1.769 17 residues pruned to eliminate duplicates Z: 19 56.421 2.464 1.010 0.894 1.000 0.889 CB 1.926 18 residues pruned to eliminate duplicates Z: 18 49.533 2.370 0.889 0.900 1.000 0.941 CB 1.917 19 residues pruned to eliminate duplicates Z: 20 49.376 2.313 0.832 0.907 1.000 0.842 CA 1.900 19 residues pruned to eliminate duplicates Z: 16 39.648 2.333 0.619 0.926 1.000 0.933 CB 1.901 16 residues pruned to eliminate duplicates Z: 18 70.365 2.630 1.338 0.945 1.000 0.882 CB 1.921 19 residues pruned to eliminate duplicates Z: 30 25.275 2.293 0.864 0.350 0.931 0.586 CB 1.389 20 residues pruned to eliminate duplicates Z: 68 54.440 2.334 0.849 0.542 0.910 0.657 CB 1.625 67 residues pruned to eliminate duplicates Z: 17 51.189 2.549 0.984 0.937 1.000 1.000 CB 1.762 17 residues pruned to eliminate duplicates Z: 30 27.818 2.347 0.657 0.369 0.931 0.621 CB 1.642 13 residues pruned to eliminate duplicates Z: 20 47.718 2.297 0.856 0.878 1.000 0.895 CA 1.863 20 residues pruned to eliminate duplicates Z: 73 53.802 2.222 0.894 0.570 0.903 0.667 CB 1.560 61 residues pruned to eliminate duplicates Z: 14 68.532 2.689 1.326 0.946 1.000 1.000 CA 2.102 14 residues pruned to eliminate duplicates Z: 15 19.916 2.033 0.822 0.617 0.857 0.643 CB 1.501 15 residues pruned to eliminate duplicates Z: 14 23.555 2.139 0.968 0.578 0.923 0.769 CB 1.560 14 residues pruned to eliminate duplicates Z: 22 26.774 2.317 0.472 0.455 1.000 0.429 CB 1.794 22 residues pruned to eliminate duplicates Z: 68 58.602 2.392 1.143 0.441 0.925 0.597 CB 1.604 73 residues pruned to eliminate duplicates Z: 14 55.308 2.755 0.737 0.901 1.000 0.923 C 2.287 14 residues pruned to eliminate duplicates Z: 18 67.404 2.585 1.379 0.922 1.000 0.765 CB 1.869 18 residues pruned to eliminate duplicates Z: 19 42.018 2.306 0.692 0.903 0.944 0.833 CB 1.915 19 residues pruned to eliminate duplicates Z: 97 74.718 2.297 1.004 0.599 0.906 0.656 CB 1.664 100 residues pruned to eliminate duplicates Z: 57 77.632 2.613 1.188 0.594 0.893 0.714 CB 1.858 57 residues pruned to eliminate duplicates Z: 20 32.097 2.071 0.609 0.847 0.947 0.895 CA 1.730 20 residues pruned to eliminate duplicates Z: 27 24.865 2.400 0.986 0.338 0.846 0.462 CB 1.443 27 residues pruned to eliminate duplicates Z: 20 49.912 2.295 0.883 0.911 1.000 0.895 CA 1.877 20 residues pruned to eliminate duplicates Z: 6 14.706 2.374 0.343 0.879 1.000 0.800 CA 1.496 6 residues pruned to eliminate duplicates Z: 12 28.096 2.047 0.713 0.891 1.000 1.000 CA 1.737 12 residues pruned to eliminate duplicates Z: 27 38.593 2.169 0.909 0.677 0.923 0.654 CB 1.682 27 residues pruned to eliminate duplicates Z: 12 21.971 2.065 0.502 0.906 1.000 0.727 CB 1.520 12 residues pruned to eliminate duplicates Z: 11 47.952 2.466 1.273 0.928 1.000 0.800 CB 1.894 11 residues pruned to eliminate duplicates Z: 54 56.034 2.251 0.849 0.670 0.943 0.717 CB 1.675 54 residues pruned to eliminate duplicates Z: 11 31.343 2.293 1.181 0.552 1.000 0.700 C 1.884 11 residues pruned to eliminate duplicates Z: 10 16.513 2.158 0.068 0.872 1.000 0.778 CB 1.741 10 residues pruned to eliminate duplicates Z: 11 25.271 2.206 0.467 0.902 1.000 0.800 CB 1.762 11 residues pruned to eliminate duplicates Z: 47 47.076 2.326 0.972 0.518 0.913 0.630 CB 1.628 43 residues pruned to eliminate duplicates Z: 101 70.320 2.282 0.880 0.571 0.930 0.530 CB 1.646 101 residues pruned to eliminate duplicates Z: 12 22.457 2.110 0.626 0.841 1.000 0.727 CB 1.472 12 residues pruned to eliminate duplicates Z: 10 20.891 2.268 0.270 0.903 1.000 1.000 CB 1.723 10 residues pruned to eliminate duplicates Z: 12 22.389 2.072 0.429 0.876 1.000 0.818 CA 1.656 12 residues pruned to eliminate duplicates Z: 63 54.044 2.281 0.832 0.633 0.903 0.710 CB 1.605 63 residues pruned to eliminate duplicates Z: 95 61.655 2.273 0.767 0.592 0.915 0.638 CB 1.585 95 residues pruned to eliminate duplicates Z: 20 34.358 2.230 0.476 0.888 0.947 0.842 CA 1.822 20 residues pruned to eliminate duplicates Z: 12 26.505 2.089 0.541 0.921 1.000 1.000 CA 1.746 12 residues pruned to eliminate duplicates Z: 8 11.468 1.845 0.606 0.819 0.857 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 9.447 1.759 0.979 0.640 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 25.041 2.035 0.683 0.920 1.000 1.000 CB 1.553 12 residues pruned to eliminate duplicates Z: 87 63.165 2.300 0.833 0.576 0.919 0.628 CB 1.635 87 residues pruned to eliminate duplicates Z: 69 55.846 2.217 0.847 0.605 0.926 0.721 CB 1.616 69 residues pruned to eliminate duplicates Z: 13 14.803 2.083 0.215 0.837 0.917 0.917 CB 1.378 13 residues pruned to eliminate duplicates Z: 35 30.185 2.280 0.552 0.516 0.912 0.618 CB 1.579 35 residues pruned to eliminate duplicates Z: 12 23.536 2.240 1.009 0.394 1.000 0.545 C 1.765 12 residues pruned to eliminate duplicates Z: 9 22.808 2.058 0.797 0.848 1.000 0.875 CA 1.617 9 residues pruned to eliminate duplicates Z: 12 26.000 2.084 0.634 0.894 1.000 0.909 CB 1.651 12 residues pruned to eliminate duplicates Z: 20 47.169 2.298 0.789 0.883 1.000 0.842 CA 1.904 20 residues pruned to eliminate duplicates Z: 43 34.783 2.392 0.946 0.346 0.881 0.548 CB 1.547 43 residues pruned to eliminate duplicates Z: 23 37.692 2.454 0.969 0.579 0.909 0.682 CB 1.695 23 residues pruned to eliminate duplicates Z: 6 7.935 1.993 0.786 0.461 0.600 0.400 O 1.730 6 residues pruned to eliminate duplicates Z: 48 35.070 2.460 0.760 0.340 0.915 0.553 CB 1.538 48 residues pruned to eliminate duplicates Z: 10 39.630 2.466 1.043 0.844 1.000 0.667 CA 1.951 11 residues pruned to eliminate duplicates Z: 43 37.969 2.279 0.943 0.530 0.857 0.619 CB 1.498 43 residues pruned to eliminate duplicates Z: 80 77.444 2.560 1.067 0.535 0.899 0.608 CB 1.770 80 residues pruned to eliminate duplicates Z: 56 51.080 2.372 0.950 0.573 0.818 0.545 CB 1.696 58 residues pruned to eliminate duplicates Z: 20 46.889 2.286 0.904 0.900 0.947 0.895 CB 1.864 20 residues pruned to eliminate duplicates Z: 13 22.096 2.130 0.482 0.816 0.917 0.833 CB 1.675 13 residues pruned to eliminate duplicates Z: 27 25.121 2.353 0.919 0.345 0.846 0.538 CB 1.526 27 residues pruned to eliminate duplicates Z: 20 50.230 2.302 0.871 0.902 1.000 0.842 CA 1.908 20 residues pruned to eliminate duplicates Z: 34 32.385 2.273 0.625 0.514 0.939 0.697 CB 1.602 34 residues pruned to eliminate duplicates Z: 9 28.518 2.595 0.419 0.918 1.000 1.000 CB 1.931 9 residues pruned to eliminate duplicates Z: 11 18.988 1.976 0.388 0.895 1.000 1.000 CA 1.569 11 residues pruned to eliminate duplicates Z: 7 20.826 2.156 0.803 0.823 1.000 0.500 CA 1.654 7 residues pruned to eliminate duplicates Z: 14 51.271 2.660 0.821 0.910 0.923 0.923 C 2.254 14 residues pruned to eliminate duplicates Z: 40 37.876 2.373 0.683 0.493 0.923 0.513 CB 1.656 40 residues pruned to eliminate duplicates Z: 12 30.186 2.084 0.839 0.909 1.000 0.818 CB 1.685 12 residues pruned to eliminate duplicates Z: 15 25.992 2.428 0.918 0.384 0.929 0.500 CB 1.817 15 residues pruned to eliminate duplicates Z: 15 44.821 2.624 0.549 0.912 1.000 0.929 CA 2.086 15 residues pruned to eliminate duplicates Z: 43 38.240 2.342 0.836 0.528 0.833 0.619 CB 1.602 43 residues pruned to eliminate duplicates Z: 26 32.329 2.289 0.560 0.652 0.880 0.720 CB 1.786 26 residues pruned to eliminate duplicates Z: 12 13.986 1.784 0.952 0.353 1.000 0.273 CB 1.420 12 residues pruned to eliminate duplicates Z: 18 36.944 2.087 0.876 0.906 1.000 1.000 CB 1.628 18 residues pruned to eliminate duplicates Z: 14 20.171 2.092 1.001 0.573 0.846 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 19 50.913 2.293 0.976 0.911 1.000 0.833 CB 1.877 19 residues pruned to eliminate duplicates Z: 57 54.112 2.399 0.897 0.544 0.875 0.589 CB 1.738 57 residues pruned to eliminate duplicates Z: 23 27.477 2.268 0.637 0.637 0.864 0.636 CB 1.607 23 residues pruned to eliminate duplicates Z: 39 54.261 2.431 1.025 0.591 0.947 0.711 CB 1.730 39 residues pruned to eliminate duplicates Z: 15 20.311 2.086 0.892 0.524 0.929 0.643 CB 1.447 15 residues pruned to eliminate duplicates Z: 68 70.242 2.523 1.147 0.585 0.866 0.612 CB 1.687 68 residues pruned to eliminate duplicates Z: 22 27.567 2.590 0.670 0.283 0.952 0.571 CB 1.866 24 residues pruned to eliminate duplicates Z: 25 24.493 2.431 0.608 0.359 0.917 0.625 CB 1.623 25 residues pruned to eliminate duplicates Z: 42 36.176 2.409 0.884 0.361 0.878 0.585 CB 1.647 42 residues pruned to eliminate duplicates Z: 40 30.111 2.369 0.718 0.363 0.897 0.538 CB 1.530 40 residues pruned to eliminate duplicates Z: 20 22.168 2.330 1.229 0.399 0.842 0.579 CB 1.293 20 residues pruned to eliminate duplicates Z: 16 45.818 2.342 0.816 0.939 1.000 1.000 CB 1.933 16 residues pruned to eliminate duplicates Z: 11 14.752 2.031 0.852 0.363 0.900 0.500 CB 1.596 11 residues pruned to eliminate duplicates Z: 71 57.577 2.266 0.879 0.524 0.929 0.557 CB 1.700 71 residues pruned to eliminate duplicates Z: 12 32.309 2.063 0.910 0.936 1.000 0.818 CB 1.721 12 residues pruned to eliminate duplicates Z: 62 73.202 2.536 1.019 0.595 0.918 0.705 CB 1.822 62 residues pruned to eliminate duplicates Z: 15 67.922 2.563 1.446 0.931 1.000 0.929 C 2.023 15 residues pruned to eliminate duplicates Z: 31 42.404 2.334 1.105 0.581 0.867 0.567 CB 1.682 31 residues pruned to eliminate duplicates Z: 22 63.999 2.624 1.510 0.737 0.952 0.857 CB 1.799 22 residues pruned to eliminate duplicates Z: 19 53.718 2.450 0.908 0.929 1.000 1.000 CB 1.895 19 residues pruned to eliminate duplicates Z: 25 30.768 2.138 0.743 0.726 0.917 0.750 CB 1.500 25 residues pruned to eliminate duplicates Z: 12 18.151 1.938 0.865 0.628 0.909 0.636 CB 1.477 12 residues pruned to eliminate duplicates Z: 15 51.561 2.429 1.027 0.904 1.000 0.929 C 1.993 15 residues pruned to eliminate duplicates Z: 23 37.225 2.265 0.754 0.776 0.909 0.818 CB 1.722 23 residues pruned to eliminate duplicates Z: 41 38.557 2.498 0.998 0.364 0.875 0.575 CB 1.615 41 residues pruned to eliminate duplicates Z: 6 12.567 1.595 1.007 0.788 1.000 0.600 N 1.363 6 residues pruned to eliminate duplicates Z: 38 54.807 2.463 1.392 0.587 0.892 0.649 CB 1.578 38 residues pruned to eliminate duplicates Z: 15 17.451 2.085 0.756 0.494 0.929 0.714 CB 1.380 15 residues pruned to eliminate duplicates Z: 12 29.734 2.012 0.882 0.921 1.000 0.727 CA 1.666 12 residues pruned to eliminate duplicates Z: 21 37.532 2.468 1.113 0.459 0.950 0.650 CB 1.767 21 residues pruned to eliminate duplicates Z: 21 28.907 2.201 0.791 0.602 0.900 0.650 CB 1.654 21 residues pruned to eliminate duplicates Z: 40 57.118 2.519 1.308 0.531 0.923 0.615 CB 1.653 40 residues pruned to eliminate duplicates Z: 19 48.944 2.398 0.908 0.909 1.000 1.000 CB 1.789 19 residues pruned to eliminate duplicates Z: 11 29.827 2.079 1.075 0.900 0.900 0.800 CB 1.735 11 residues pruned to eliminate duplicates Z: 8 11.400 1.590 1.010 0.837 1.000 1.000 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 20.161 2.669 0.906 0.555 0.833 0.500 CB 1.841 7 residues pruned to eliminate duplicates Z: 11 22.109 2.215 0.787 0.505 1.000 0.600 CA 1.759 11 residues pruned to eliminate duplicates Z: 22 26.573 2.130 0.760 0.631 0.905 0.714 CB 1.512 22 residues pruned to eliminate duplicates Z: 21 42.659 2.064 1.079 0.874 0.950 0.650 CB 1.702 21 residues pruned to eliminate duplicates Z: 12 21.414 1.969 0.404 0.897 1.000 0.818 CA 1.671 12 residues pruned to eliminate duplicates Z: 12 18.775 2.038 0.454 0.864 1.000 0.455 CB 1.401 12 residues pruned to eliminate duplicates Z: 17 33.422 2.100 0.719 0.914 1.000 0.875 CB 1.637 17 residues pruned to eliminate duplicates Z: 19 61.088 2.508 1.129 0.891 1.000 0.889 CB 1.938 19 residues pruned to eliminate duplicates Z: 19 48.714 2.407 0.979 0.920 1.000 0.889 CB 1.698 19 residues pruned to eliminate duplicates Z: 8 7.398 2.098 0.537 0.286 0.714 0.429 CB 1.545 8 residues pruned to eliminate duplicates Z: 15 12.968 2.100 0.605 0.127 1.000 0.571 CB 1.641 15 residues pruned to eliminate duplicates Z: 14 26.409 2.021 0.897 0.660 1.000 0.846 CB 1.648 14 residues pruned to eliminate duplicates Z: 12 19.465 2.108 0.256 0.869 1.000 0.909 CB 1.619 12 residues pruned to eliminate duplicates Z: 8 9.878 2.161 1.152 0.400 0.714 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 24 33.628 2.167 0.846 0.598 0.957 0.652 CB 1.669 24 residues pruned to eliminate duplicates Z: 18 36.705 2.180 0.617 0.913 1.000 1.000 CA 1.787 18 residues pruned to eliminate duplicates 6 1.649 1.466 0.255 0.328 0.600 0.400 N 0.807 ? Z: 104 99.988 2.522 1.145 0.621 0.913 0.641 CB 1.781 104 residues pruned to eliminate duplicates Z: 19 60.172 2.500 1.151 0.911 1.000 0.944 CB 1.869 19 residues pruned to eliminate duplicates Z: 11 39.388 2.452 0.909 0.896 1.000 0.900 CB 1.907 11 residues pruned to eliminate duplicates Z: 72 64.671 2.525 1.186 0.499 0.859 0.549 CB 1.619 72 residues pruned to eliminate duplicates Z: 6 2.960 1.486 0.300 0.390 0.600 0.400 N 1.284 Z: 27 49.149 2.481 0.986 0.655 0.885 0.654 CB 1.915 27 residues pruned to eliminate duplicates Z: 14 20.166 1.853 0.956 0.548 1.000 0.846 CA 1.473 14 residues pruned to eliminate duplicates Z: 22 24.794 2.483 0.855 0.237 0.857 0.571 CB 1.859 22 residues pruned to eliminate duplicates Z: 12 23.316 1.978 0.695 0.909 1.000 0.818 CB 1.488 12 residues pruned to eliminate duplicates Z: 6 10.039 1.801 0.645 0.853 1.000 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 11 4.702 1.580 0.396 0.363 0.900 0.300 CB 0.867 11 residues pruned to eliminate duplicates Z: 14 31.488 2.134 1.339 0.703 0.923 0.692 CB 1.575 14 residues pruned to eliminate duplicates Z: 13 23.156 2.129 0.699 0.584 1.000 0.833 CB 1.705 13 residues pruned to eliminate duplicates Z: 13 18.312 2.269 0.918 0.418 0.750 0.667 CB 1.764 13 residues pruned to eliminate duplicates Z: 20 14.669 2.042 1.059 0.276 0.789 0.579 CB 1.307 20 residues pruned to eliminate duplicates Z: 9 24.568 2.228 0.885 0.849 0.875 0.375 CA 1.752 9 residues pruned to eliminate duplicates Z: 41 53.877 2.511 1.033 0.526 0.950 0.675 CB 1.711 41 residues pruned to eliminate duplicates Z: 14 37.497 2.523 0.535 0.873 1.000 0.923 CA 1.957 14 residues pruned to eliminate duplicates Z: 13 26.111 1.980 1.034 0.835 0.917 0.583 CB 1.530 13 residues pruned to eliminate duplicates Z: 9 6.067 1.678 0.166 0.442 1.000 0.500 CB 1.164 Z: 19 17.672 2.103 0.840 0.269 0.889 0.611 CB 1.574 19 residues pruned to eliminate duplicates Z: 24 40.797 2.440 0.911 0.624 0.870 0.609 CB 1.866 24 residues pruned to eliminate duplicates Z: 14 13.242 2.027 0.462 0.454 0.923 0.692 C 1.407 14 residues pruned to eliminate duplicates Z: 18 40.984 2.271 1.178 0.793 0.941 0.765 CB 1.651 18 residues pruned to eliminate duplicates Z: 29 45.454 2.367 1.262 0.507 0.857 0.500 CB 1.858 29 residues pruned to eliminate duplicates Z: 15 11.556 1.859 0.577 0.430 0.786 0.429 C 1.441 15 residues pruned to eliminate duplicates Z: 26 31.106 2.170 0.931 0.639 0.920 0.520 CB 1.417 26 residues pruned to eliminate duplicates Z: 7 4.623 1.406 0.862 0.494 0.833 0.333 N 0.871 Z: 6 19.470 1.961 1.167 0.842 1.000 0.600 CA 1.527 6 residues pruned to eliminate duplicates 7 1.990 1.433 0.350 0.303 0.667 0.500 CA 0.784 ? Z: 28 24.195 2.339 0.595 0.389 0.889 0.444 CB 1.579 28 residues pruned to eliminate duplicates Z: 25 37.618 2.205 0.807 0.631 1.000 0.708 CB 1.703 25 residues pruned to eliminate duplicates Z: 42 52.493 2.534 1.147 0.534 0.878 0.634 CB 1.660 42 residues pruned to eliminate duplicates Z: 40 42.272 2.279 0.931 0.550 0.923 0.641 CB 1.588 40 residues pruned to eliminate duplicates Z: 6 5.345 2.252 0.545 0.471 1.000 0.800 CB 0.708 6 residues pruned to eliminate duplicates Z: 7 23.446 2.509 1.194 0.373 1.000 0.833 C 1.992 7 residues pruned to eliminate duplicates Z: 36 74.607 2.615 1.290 0.668 0.886 0.629 CB 2.035 36 residues pruned to eliminate duplicates Z: 28 31.016 2.224 0.718 0.602 0.889 0.667 CB 1.596 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 15.959 2.123 0.599 0.478 0.917 0.750 CB 1.513 13 residues pruned to eliminate duplicates Z: 6 5.859 1.716 1.060 0.338 0.800 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 14 21.188 2.083 0.871 0.579 0.923 0.769 CB 1.514 14 residues pruned to eliminate duplicates Z: 15 19.137 2.092 0.907 0.506 0.929 0.643 CB 1.372 15 residues pruned to eliminate duplicates Z: 16 19.227 2.118 0.740 0.510 0.867 0.533 CB 1.538 16 residues pruned to eliminate duplicates Z: 13 22.766 2.063 0.841 0.549 1.000 0.583 CB 1.649 13 residues pruned to eliminate duplicates Z: 13 19.852 2.101 0.843 0.462 0.917 0.500 C 1.678 13 residues pruned to eliminate duplicates Z: 38 43.276 2.167 0.961 0.608 0.946 0.703 CB 1.598 38 residues pruned to eliminate duplicates Z: 31 46.910 2.295 0.954 0.588 0.967 0.733 CB 1.815 31 residues pruned to eliminate duplicates Z: 25 42.355 2.207 0.968 0.731 0.917 0.750 CB 1.765 25 residues pruned to eliminate duplicates Z: 37 45.278 2.174 0.965 0.624 0.944 0.750 CB 1.664 37 residues pruned to eliminate duplicates Z: 98 69.312 2.327 0.873 0.579 0.897 0.639 CB 1.669 98 residues pruned to eliminate duplicates Z: 99 70.969 2.302 0.856 0.560 0.929 0.673 CB 1.705 99 residues pruned to eliminate duplicates Z: 82 70.251 2.354 0.892 0.591 0.938 0.741 CB 1.712 82 residues pruned to eliminate duplicates Z: 51 55.815 2.319 0.885 0.625 0.940 0.780 CB 1.708 51 residues pruned to eliminate duplicates Z: 39 38.277 2.152 0.790 0.630 0.921 0.816 CB 1.549 39 residues pruned to eliminate duplicates Z: 54 52.339 2.301 0.761 0.634 0.943 0.698 CB 1.659 54 residues pruned to eliminate duplicates Z: 58 59.519 2.341 0.964 0.586 0.912 0.649 CB 1.731 58 residues pruned to eliminate duplicates Z: 37 46.634 2.199 0.887 0.644 0.972 0.833 CB 1.683 37 residues pruned to eliminate duplicates Z: 84 59.065 2.284 0.784 0.574 0.892 0.663 CB 1.662 84 residues pruned to eliminate duplicates Z: 98 70.328 2.269 0.881 0.573 0.938 0.629 CB 1.662 98 residues pruned to eliminate duplicates Z: 99 65.119 2.293 0.804 0.548 0.908 0.663 CB 1.670 99 residues pruned to eliminate duplicates Z: 39 41.677 2.175 0.856 0.622 0.947 0.789 CB 1.575 39 residues pruned to eliminate duplicates Z: 64 54.481 2.246 0.819 0.611 0.921 0.730 CB 1.643 64 residues pruned to eliminate duplicates Z: 33 44.038 2.128 0.931 0.700 0.938 0.750 CB 1.684 33 residues pruned to eliminate duplicates Z: 47 48.963 2.293 0.920 0.567 0.913 0.630 CB 1.683 47 residues pruned to eliminate duplicates Z: 56 49.729 2.195 0.891 0.600 0.927 0.727 CB 1.584 56 residues pruned to eliminate duplicates Z: 33 43.456 2.203 1.041 0.602 0.906 0.656 CB 1.711 33 residues pruned to eliminate duplicates Z: 43 56.659 2.277 1.015 0.611 0.976 0.690 CB 1.757 43 residues pruned to eliminate duplicates Z: 68 54.378 2.329 0.895 0.498 0.896 0.612 CB 1.683 68 residues pruned to eliminate duplicates Z: 98 68.497 2.285 0.954 0.552 0.897 0.660 CB 1.651 98 residues pruned to eliminate duplicates Z: 45 53.025 2.200 0.975 0.603 0.977 0.705 CB 1.707 45 residues pruned to eliminate duplicates Z: 103 61.559 2.258 0.799 0.535 0.902 0.647 CB 1.607 103 residues pruned to eliminate duplicates Z: 85 64.396 2.307 0.801 0.574 0.940 0.643 CB 1.675 85 residues pruned to eliminate duplicates Z: 99 60.578 2.279 0.728 0.562 0.908 0.622 CB 1.612 99 residues pruned to eliminate duplicates Z: 44 52.574 2.240 0.913 0.618 0.977 0.791 CB 1.712 44 residues pruned to eliminate duplicates Z: 32 43.982 2.249 0.912 0.648 0.935 0.710 CB 1.711 32 residues pruned to eliminate duplicates Z: 87 66.660 2.316 0.845 0.576 0.930 0.674 CB 1.681 87 residues pruned to eliminate duplicates Z: 72 45.014 2.278 0.752 0.480 0.901 0.521 CB 1.516 72 residues pruned to eliminate duplicates Z: 57 52.313 2.324 0.813 0.571 0.929 0.661 CB 1.669 57 residues pruned to eliminate duplicates Z: 18 15.510 2.017 0.483 0.530 0.882 0.647 CB 1.384 18 residues pruned to eliminate duplicates Z: 97 63.143 2.266 0.849 0.534 0.906 0.604 CB 1.642 97 residues pruned to eliminate duplicates Z: 59 44.419 2.282 0.797 0.531 0.828 0.621 CB 1.667 59 residues pruned to eliminate duplicates Z: 27 27.195 2.198 0.755 0.501 0.885 0.654 CB 1.561 27 residues pruned to eliminate duplicates Z: 55 42.172 2.300 0.578 0.546 0.907 0.611 CB 1.665 55 residues pruned to eliminate duplicates Z: 28 28.588 2.350 0.662 0.525 0.815 0.519 CB 1.686 28 residues pruned to eliminate duplicates Z: 15 13.747 2.025 0.568 0.674 0.786 0.500 CB 1.255 15 residues pruned to eliminate duplicates Z: 12 23.918 2.141 0.615 0.810 1.000 0.727 CB 1.592 12 residues pruned to eliminate duplicates Z: 97 74.936 2.365 0.929 0.604 0.885 0.688 CB 1.715 97 residues pruned to eliminate duplicates Z: 69 51.078 2.302 0.788 0.524 0.912 0.588 CB 1.612 69 residues pruned to eliminate duplicates Z: 27 33.738 2.260 0.906 0.664 0.885 0.731 CB 1.492 27 residues pruned to eliminate duplicates Z: 96 62.263 2.252 0.844 0.549 0.895 0.642 CB 1.638 96 residues pruned to eliminate duplicates Z: 82 67.732 2.334 0.868 0.609 0.914 0.654 CB 1.703 82 residues pruned to eliminate duplicates Z: 44 52.987 2.394 0.976 0.528 0.953 0.628 CB 1.743 44 residues pruned to eliminate duplicates Z: 47 44.287 2.279 0.918 0.465 0.891 0.609 CB 1.736 47 residues pruned to eliminate duplicates Z: 42 46.849 2.390 0.826 0.568 0.927 0.610 CB 1.693 42 residues pruned to eliminate duplicates Z: 48 42.559 2.246 0.790 0.589 0.894 0.702 CB 1.586 48 residues pruned to eliminate duplicates Z: 44 36.620 2.291 0.805 0.486 0.837 0.605 CB 1.635 44 residues pruned to eliminate duplicates Z: 60 43.214 2.258 0.694 0.520 0.898 0.576 CB 1.606 60 residues pruned to eliminate duplicates Z: 53 61.664 2.386 0.925 0.649 0.923 0.731 CB 1.756 53 residues pruned to eliminate duplicates Z: 56 41.933 2.257 0.714 0.543 0.891 0.600 CB 1.572 56 residues pruned to eliminate duplicates Z: 49 41.079 2.319 0.946 0.505 0.854 0.583 CB 1.531 49 residues pruned to eliminate duplicates Z: 56 48.900 2.276 0.846 0.567 0.873 0.600 CB 1.685 56 residues pruned to eliminate duplicates Z: 60 48.863 2.260 0.840 0.596 0.881 0.644 CB 1.583 60 residues pruned to eliminate duplicates Z: 42 46.037 2.365 0.893 0.544 0.902 0.610 CB 1.705 42 residues pruned to eliminate duplicates Z: 34 34.934 2.278 0.636 0.554 0.970 0.636 CB 1.597 34 residues pruned to eliminate duplicates Z: 76 66.930 2.317 0.994 0.624 0.893 0.707 CB 1.666 76 residues pruned to eliminate duplicates Z: 103 72.683 2.280 0.901 0.578 0.941 0.618 CB 1.636 103 residues pruned to eliminate duplicates Z: 30 28.667 2.304 0.640 0.485 0.862 0.517 CB 1.660 30 residues pruned to eliminate duplicates Z: 54 50.835 2.266 0.904 0.555 0.906 0.679 CB 1.694 54 residues pruned to eliminate duplicates Z: 43 40.230 2.366 0.844 0.508 0.881 0.619 CB 1.603 43 residues pruned to eliminate duplicates Z: 40 43.583 2.394 0.797 0.539 0.897 0.590 CB 1.740 40 residues pruned to eliminate duplicates Z: 34 29.679 2.274 0.677 0.514 0.879 0.667 CB 1.519 34 residues pruned to eliminate duplicates Z: 32 35.469 2.352 0.697 0.554 0.903 0.645 CB 1.677 32 residues pruned to eliminate duplicates Z: 41 48.368 2.361 1.010 0.528 0.900 0.575 CB 1.740 41 residues pruned to eliminate duplicates Z: 31 38.373 2.315 0.714 0.528 0.967 0.467 CB 1.776 31 residues pruned to eliminate duplicates Z: 32 37.796 2.341 0.781 0.551 0.935 0.613 CB 1.656 32 residues pruned to eliminate duplicates Z: 30 38.454 2.333 0.914 0.532 0.862 0.655 CB 1.798 30 residues pruned to eliminate duplicates Z: 28 38.156 2.205 1.025 0.585 0.889 0.519 CB 1.706 28 residues pruned to eliminate duplicates Z: 95 82.866 2.428 1.131 0.549 0.904 0.596 CB 1.742 101 residues pruned to eliminate duplicates Z: 113 82.563 2.267 1.115 0.594 0.902 0.554 CB 1.649 113 residues pruned to eliminate duplicates Z: 12 28.163 2.137 1.110 0.845 0.909 0.182 CB 1.540 12 residues pruned to eliminate duplicates Z: 71 81.351 2.470 0.990 0.621 0.943 0.700 CB 1.871 71 residues pruned to eliminate duplicates Z: 89 62.910 2.304 0.916 0.490 0.909 0.591 CB 1.688 89 residues pruned to eliminate duplicates Z: 23 47.811 2.509 1.156 0.620 0.909 0.500 CB 1.850 23 residues pruned to eliminate duplicates Z: 57 49.503 2.255 1.015 0.588 0.821 0.643 CB 1.629 57 residues pruned to eliminate duplicates Z: 10 24.578 2.248 1.104 0.537 0.889 0.444 CA 1.879 10 residues pruned to eliminate duplicates Z: 7 17.752 2.212 0.915 0.577 0.833 0.500 CA 1.907 7 residues pruned to eliminate duplicates Z: 29 38.133 2.311 0.894 0.580 0.893 0.679 CB 1.707 29 residues pruned to eliminate duplicates Z: 21 43.216 2.394 1.169 0.644 0.850 0.500 CB 1.915 21 residues pruned to eliminate duplicates Z: 99 95.375 2.503 1.137 0.584 0.918 0.582 CB 1.810 99 residues pruned to eliminate duplicates Z: 53 52.311 2.364 1.029 0.583 0.846 0.500 CB 1.650 53 residues pruned to eliminate duplicates Z: 76 68.456 2.360 1.006 0.572 0.893 0.640 CB 1.745 76 residues pruned to eliminate duplicates Z: 92 70.430 2.339 1.004 0.588 0.879 0.615 CB 1.646 92 residues pruned to eliminate duplicates Z: 81 87.948 2.569 1.139 0.587 0.900 0.663 CB 1.829 81 residues pruned to eliminate duplicates Z: 168 104.070 2.419 1.013 0.589 0.892 0.731 CB 1.703 168 residues pruned to eliminate duplicates Z: 47 44.332 2.348 0.816 0.572 0.891 0.652 CB 1.605 47 residues pruned to eliminate duplicates Z: 72 89.435 2.569 1.243 0.598 0.915 0.662 CB 1.832 72 residues pruned to eliminate duplicates Z: 11 35.590 2.674 1.011 0.803 0.800 0.600 CB 2.008 11 residues pruned to eliminate duplicates Z: 32 55.316 2.562 0.982 0.698 0.871 0.645 CB 1.875 32 residues pruned to eliminate duplicates Z: 12 27.662 2.475 1.011 0.660 0.818 0.636 CB 1.765 12 residues pruned to eliminate duplicates Z: 72 76.179 2.479 1.026 0.625 0.901 0.704 CB 1.775 72 residues pruned to eliminate duplicates Z: 32 49.672 2.532 0.889 0.657 0.839 0.645 CB 1.923 32 residues pruned to eliminate duplicates Z: 29 59.127 2.589 1.018 0.676 0.893 0.679 CB 2.036 29 residues pruned to eliminate duplicates Z: 32 58.024 2.581 0.951 0.689 0.871 0.774 CB 1.999 32 residues pruned to eliminate duplicates Z: 17 67.432 2.738 1.139 0.781 1.000 0.875 C 2.246 17 residues pruned to eliminate duplicates Z: 18 59.410 2.624 1.151 0.742 0.941 0.765 C 2.184 18 residues pruned to eliminate duplicates Z: 18 57.417 2.673 1.200 0.737 0.882 0.706 CB 2.169 18 residues pruned to eliminate duplicates Z: 19 49.012 2.667 1.127 0.684 0.889 0.722 CB 1.935 19 residues pruned to eliminate duplicates Z: 28 70.288 2.637 1.191 0.722 0.926 0.630 CB 2.069 28 residues pruned to eliminate duplicates Z: 19 57.714 2.532 1.304 0.760 1.000 0.889 C 1.851 19 residues pruned to eliminate duplicates Z: 29 66.630 2.647 1.350 0.723 0.857 0.714 CB 1.932 29 residues pruned to eliminate duplicates Z: 17 71.046 2.710 1.443 0.830 0.938 0.812 CB 2.152 17 residues pruned to eliminate duplicates Z: 17 63.720 2.617 1.455 0.761 0.938 0.812 C 2.098 17 residues pruned to eliminate duplicates Z: 59 89.400 2.604 1.295 0.673 0.914 0.603 CB 1.832 59 residues pruned to eliminate duplicates Z: 20 51.838 2.483 1.244 0.688 0.947 0.579 C 1.896 20 residues pruned to eliminate duplicates Z: 31 60.914 2.484 1.303 0.639 0.867 0.600 CB 1.970 31 residues pruned to eliminate duplicates Z: 71 91.300 2.621 1.206 0.611 0.914 0.614 CB 1.858 71 residues pruned to eliminate duplicates Z: 94 92.120 2.490 1.157 0.601 0.925 0.645 CB 1.748 94 residues pruned to eliminate duplicates Z: 59 77.098 2.554 1.256 0.609 0.897 0.603 CB 1.767 59 residues pruned to eliminate duplicates Z: 61 77.047 2.468 1.296 0.589 0.900 0.533 CB 1.792 61 residues pruned to eliminate duplicates Z: 66 66.472 2.539 1.142 0.445 0.908 0.662 CB 1.768 66 residues pruned to eliminate duplicates Z: 44 59.908 2.548 1.231 0.539 0.930 0.674 CB 1.662 44 residues pruned to eliminate duplicates Z: 60 84.326 2.614 1.253 0.600 0.932 0.695 CB 1.817 60 residues pruned to eliminate duplicates Z: 43 59.894 2.523 1.223 0.531 0.929 0.667 CB 1.722 43 residues pruned to eliminate duplicates Z: 66 66.892 2.557 1.105 0.451 0.908 0.615 CB 1.787 65 residues pruned to eliminate duplicates Z: 18 71.734 2.606 1.322 0.923 1.000 0.824 CB 2.021 18 residues pruned to eliminate duplicates Z: 32 61.461 2.586 1.308 0.642 0.903 0.710 CB 1.793 32 residues pruned to eliminate duplicates Z: 70 93.320 2.606 1.270 0.608 0.928 0.681 CB 1.848 70 residues pruned to eliminate duplicates Z: 60 56.367 2.449 1.127 0.427 0.898 0.644 CB 1.692 60 residues pruned to eliminate duplicates Z: 42 59.742 2.566 1.239 0.550 0.927 0.659 CB 1.669 42 residues pruned to eliminate duplicates Z: 44 58.936 2.552 1.297 0.538 0.884 0.628 CB 1.672 44 residues pruned to eliminate duplicates Z: 25 49.058 2.456 1.364 0.671 0.875 0.500 CB 1.684 25 residues pruned to eliminate duplicates Z: 44 66.183 2.569 1.384 0.553 0.907 0.698 CB 1.725 44 residues pruned to eliminate duplicates Z: 50 94.024 2.621 1.468 0.664 0.939 0.592 CB 1.901 50 residues pruned to eliminate duplicates Z: 32 63.389 2.543 1.306 0.650 0.968 0.645 CB 1.744 32 residues pruned to eliminate duplicates Z: 44 62.015 2.494 1.413 0.535 0.907 0.581 CB 1.673 44 residues pruned to eliminate duplicates Z: 43 64.535 2.510 1.476 0.536 0.905 0.571 CB 1.708 43 residues pruned to eliminate duplicates Z: 56 73.976 2.528 1.229 0.600 0.909 0.709 CB 1.771 56 residues pruned to eliminate duplicates Z: 32 61.164 2.552 1.348 0.659 0.903 0.710 CB 1.751 32 residues pruned to eliminate duplicates Z: 32 63.086 2.595 1.306 0.652 0.935 0.581 CB 1.758 32 residues pruned to eliminate duplicates Z: 58 81.345 2.623 1.239 0.616 0.930 0.667 CB 1.768 58 residues pruned to eliminate duplicates Z: 57 89.373 2.630 1.347 0.634 0.929 0.714 CB 1.837 57 residues pruned to eliminate duplicates Z: 33 60.452 2.556 1.301 0.628 0.906 0.594 CB 1.777 33 residues pruned to eliminate duplicates Z: 96 65.306 2.320 0.960 0.516 0.905 0.589 CB 1.603 65 residues pruned to eliminate duplicates Z: 6 4.321 1.871 0.467 0.299 0.800 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 45 62.083 2.548 1.221 0.540 0.909 0.705 CB 1.749 45 residues pruned to eliminate duplicates Z: 58 83.557 2.584 1.244 0.606 0.930 0.684 CB 1.856 58 residues pruned to eliminate duplicates Z: 61 76.306 2.584 1.168 0.576 0.883 0.717 CB 1.851 61 residues pruned to eliminate duplicates Z: 18 21.991 2.396 1.312 0.414 0.824 0.471 CB 1.278 18 residues pruned to eliminate duplicates Z: 96 94.488 2.506 1.155 0.595 0.926 0.684 CB 1.770 32 residues pruned to eliminate duplicates Z: 8 8.132 1.733 0.998 0.407 0.714 0.429 CA 1.370 8 residues pruned to eliminate duplicates Z: 10 18.422 2.332 0.912 0.371 0.889 0.778 CB 1.779 10 residues pruned to eliminate duplicates Z: 28 35.649 2.512 1.030 0.299 0.889 0.704 CB 1.894 5 residues pruned to eliminate duplicates Z: 6 6.333 1.642 0.785 0.470 1.000 0.600 CB 0.996 6 residues pruned to eliminate duplicates Z: 25 34.407 2.503 0.834 0.326 0.958 0.583 CB 1.933 25 residues pruned to eliminate duplicates Z: 67 55.925 2.495 0.962 0.409 0.924 0.561 CB 1.674 67 residues pruned to eliminate duplicates Z: 27 28.560 2.456 0.705 0.306 0.923 0.538 CB 1.799 27 residues pruned to eliminate duplicates Z: 26 34.610 2.468 0.827 0.338 0.960 0.480 CB 1.909 26 residues pruned to eliminate duplicates Z: 83 84.636 2.578 1.162 0.506 0.915 0.659 CB 1.822 83 residues pruned to eliminate duplicates Z: 26 27.983 2.341 0.834 0.258 0.960 0.560 CB 1.792 26 residues pruned to eliminate duplicates Z: 25 29.326 2.472 0.649 0.301 0.958 0.542 CB 1.914 25 residues pruned to eliminate duplicates Z: 25 34.688 2.486 0.814 0.312 1.000 0.542 CB 1.933 25 residues pruned to eliminate duplicates Z: 6 5.912 1.794 0.617 0.321 1.000 0.400 C 1.110 6 residues pruned to eliminate duplicates Z: 24 27.456 2.520 0.741 0.290 0.870 0.435 CB 1.900 24 residues pruned to eliminate duplicates Z: 26 36.157 2.536 0.911 0.279 1.000 0.520 CB 1.915 26 residues pruned to eliminate duplicates Z: 27 27.713 2.459 0.899 0.300 0.923 0.538 CB 1.577 27 residues pruned to eliminate duplicates Z: 21 33.028 2.621 0.853 0.287 1.000 0.500 CB 1.932 21 residues pruned to eliminate duplicates Z: 24 26.532 2.483 0.711 0.312 0.913 0.522 CB 1.756 24 residues pruned to eliminate duplicates Z: 84 78.084 2.552 1.118 0.503 0.904 0.639 CB 1.750 84 residues pruned to eliminate duplicates Z: 20 27.916 2.615 0.907 0.292 0.895 0.526 CB 1.812 20 residues pruned to eliminate duplicates Z: 31 24.347 2.340 0.818 0.237 0.900 0.600 CB 1.576 31 residues pruned to eliminate duplicates Z: 25 26.064 2.412 0.770 0.265 0.917 0.458 CB 1.778 25 residues pruned to eliminate duplicates Z: 28 26.175 2.377 0.682 0.247 1.000 0.519 CB 1.687 28 residues pruned to eliminate duplicates 188 residues left after pruning, divided into chains as follows: A: 43 B: 114 C: 31 CC for partial structure against native data = 40.69 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.894, Connect. = 0.828 for dens.mod. cycle 3 = 0.300, Contrast = 0.928, Connect. = 0.833 for dens.mod. cycle 4 = 0.300, Contrast = 0.955, Connect. = 0.836 for dens.mod. cycle 5 = 0.300, Contrast = 0.968, Connect. = 0.838 for dens.mod. cycle 6 = 0.300, Contrast = 0.979, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.985, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.989, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 0.992, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1298 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 274 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 63.148 2.727 0.992 0.928 1.000 1.000 C 2.176 B: 15 56.133 2.614 0.877 0.929 1.000 0.929 C 2.140 15 residues pruned to eliminate duplicates C: 15 54.625 2.737 0.770 0.919 1.000 1.000 CB 2.123 15 residues pruned to eliminate duplicates D: 13 61.386 2.889 0.729 0.937 1.000 0.833 CB 2.469 13 residues pruned to eliminate duplicates E: 15 60.405 2.660 1.028 0.917 1.000 0.929 C 2.112 15 residues pruned to eliminate duplicates F: 15 62.854 2.707 1.062 0.927 1.000 1.000 CB 2.109 15 residues pruned to eliminate duplicates G: 15 69.930 2.753 1.121 0.932 1.000 1.000 C 2.235 15 residues pruned to eliminate duplicates H: 18 59.649 2.615 0.948 0.897 1.000 0.941 CB 2.033 I: 18 72.572 2.683 1.360 0.929 1.000 0.765 CB 1.945 18 residues pruned to eliminate duplicates J: 19 63.264 2.523 1.270 0.899 1.000 0.944 CB 1.862 19 residues pruned to eliminate duplicates K: 14 75.484 2.811 1.289 0.896 1.000 0.923 C 2.329 15 residues pruned to eliminate duplicates L: 15 61.140 2.630 1.033 0.915 1.000 1.000 C 2.160 15 residues pruned to eliminate duplicates M: 15 54.682 2.685 0.773 0.917 1.000 1.000 CA 2.166 15 residues pruned to eliminate duplicates N: 17 83.613 2.706 1.543 0.945 1.000 0.875 CB 2.101 18 residues pruned to eliminate duplicates O: 19 60.189 2.515 1.008 0.910 1.000 0.889 CB 1.993 19 residues pruned to eliminate duplicates P: 19 64.012 2.520 1.318 0.897 1.000 0.778 CB 1.850 19 residues pruned to eliminate duplicates Q: 15 69.481 2.539 1.594 0.944 1.000 0.929 C 1.953 15 residues pruned to eliminate duplicates R: 19 66.635 2.556 1.274 0.896 1.000 0.889 CB 1.935 19 residues pruned to eliminate duplicates S: 19 60.239 2.483 1.189 0.880 1.000 0.778 CB 1.892 19 residues pruned to eliminate duplicates T: 15 58.400 2.710 0.856 0.917 1.000 0.929 CB 2.190 15 residues pruned to eliminate duplicates U: 11 32.304 2.424 0.819 0.909 0.900 0.700 CB 1.827 V: 19 54.126 2.458 0.961 0.895 1.000 0.889 CB 1.898 19 residues pruned to eliminate duplicates W: 18 58.516 2.577 1.062 0.908 1.000 0.765 CB 1.897 18 residues pruned to eliminate duplicates X: 11 39.081 2.395 1.141 0.881 0.900 0.800 CB 1.940 11 residues pruned to eliminate duplicates Y: 15 55.510 2.728 0.761 0.903 1.000 0.857 CA 2.201 15 residues pruned to eliminate duplicates Z: 44 58.358 2.551 1.209 0.545 0.860 0.698 CB 1.757 19 residues pruned to eliminate duplicates Z: 15 74.390 2.706 1.405 0.937 1.000 1.000 C 2.125 15 residues pruned to eliminate duplicates Z: 17 83.429 2.799 1.436 0.946 1.000 0.875 CB 2.115 17 residues pruned to eliminate duplicates Z: 18 75.653 2.666 1.489 0.941 1.000 0.765 CB 1.919 18 residues pruned to eliminate duplicates Z: 12 41.111 2.202 1.250 0.924 1.000 0.818 CA 1.757 11 residues pruned to eliminate duplicates Z: 18 60.606 2.574 1.065 0.931 1.000 0.941 CB 1.932 18 residues pruned to eliminate duplicates Z: 15 52.736 2.546 0.878 0.929 1.000 0.929 CB 2.062 15 residues pruned to eliminate duplicates Z: 42 41.354 2.358 0.787 0.511 0.902 0.585 CB 1.680 Z: 18 60.061 2.585 1.017 0.888 1.000 0.882 CB 2.013 18 residues pruned to eliminate duplicates Z: 43 44.716 2.374 0.867 0.555 0.857 0.643 CB 1.720 42 residues pruned to eliminate duplicates Z: 17 84.736 2.782 1.467 0.952 1.000 0.688 CB 2.126 17 residues pruned to eliminate duplicates Z: 15 63.505 2.621 1.200 0.939 1.000 1.000 C 2.046 15 residues pruned to eliminate duplicates Z: 15 62.613 2.622 1.266 0.918 1.000 0.786 C 1.986 15 residues pruned to eliminate duplicates Z: 9 16.945 2.262 0.536 0.644 1.000 0.500 CB 1.507 Z: 18 60.387 2.583 1.062 0.945 1.000 0.824 CB 1.904 18 residues pruned to eliminate duplicates Z: 17 81.714 2.668 1.544 0.946 1.000 0.938 CB 2.081 17 residues pruned to eliminate duplicates Z: 8 45.971 2.535 1.553 0.914 1.000 1.000 CA 1.898 8 residues pruned to eliminate duplicates Z: 16 47.423 2.452 0.952 0.927 0.933 0.867 C 1.921 16 residues pruned to eliminate duplicates Z: 19 63.460 2.497 1.254 0.899 1.000 0.833 CB 1.899 18 residues pruned to eliminate duplicates Z: 7 12.950 2.191 0.497 0.792 0.833 0.667 CA 1.497 6 residues pruned to eliminate duplicates Z: 15 59.892 2.507 1.242 0.928 1.000 1.000 C 1.994 15 residues pruned to eliminate duplicates Z: 15 62.187 2.588 1.200 0.897 1.000 0.786 CA 2.089 15 residues pruned to eliminate duplicates Z: 8 27.977 2.182 1.471 0.715 0.857 0.857 CB 1.883 9 residues pruned to eliminate duplicates Z: 39 53.080 2.483 1.001 0.635 0.789 0.658 CB 1.934 37 residues pruned to eliminate duplicates Z: 20 22.145 2.231 1.177 0.382 0.842 0.474 CB 1.409 20 residues pruned to eliminate duplicates Z: 10 43.678 2.634 1.004 0.880 1.000 0.667 CB 1.998 10 residues pruned to eliminate duplicates Z: 7 9.282 2.015 0.416 0.851 0.667 0.667 C 1.475 7 residues pruned to eliminate duplicates Z: 10 38.199 2.342 0.958 0.889 1.000 0.889 CA 2.000 10 residues pruned to eliminate duplicates Z: 77 64.459 2.382 0.912 0.571 0.895 0.658 CB 1.694 54 residues pruned to eliminate duplicates Z: 21 42.738 2.167 0.885 0.882 0.950 0.850 CB 1.782 Z: 15 17.509 2.090 0.784 0.540 0.857 0.714 CB 1.408 Z: 20 43.059 2.266 0.681 0.901 1.000 0.842 CB 1.852 21 residues pruned to eliminate duplicates Z: 16 46.498 2.354 0.810 0.947 1.000 0.933 CB 1.947 16 residues pruned to eliminate duplicates Z: 67 54.016 2.211 0.784 0.595 0.939 0.742 CB 1.638 69 residues pruned to eliminate duplicates Z: 61 76.431 2.603 1.208 0.593 0.883 0.633 CB 1.778 62 residues pruned to eliminate duplicates Z: 10 46.232 2.599 1.076 0.877 1.000 0.778 CB 2.074 10 residues pruned to eliminate duplicates Z: 17 43.926 2.215 0.972 0.926 1.000 0.938 CB 1.762 17 residues pruned to eliminate duplicates Z: 25 30.177 2.358 0.805 0.327 0.917 0.500 CB 1.910 13 residues pruned to eliminate duplicates Z: 21 31.840 2.441 0.584 0.540 0.950 0.550 CB 1.865 21 residues pruned to eliminate duplicates Z: 105 67.671 2.266 0.894 0.556 0.913 0.673 CB 1.603 105 residues pruned to eliminate duplicates Z: 13 28.540 2.191 1.013 0.612 1.000 0.750 CB 1.680 14 residues pruned to eliminate duplicates Z: 33 38.143 2.355 0.864 0.525 0.844 0.562 CB 1.776 33 residues pruned to eliminate duplicates Z: 15 19.002 2.034 0.920 0.487 0.929 0.714 CB 1.418 15 residues pruned to eliminate duplicates Z: 58 65.146 2.508 1.142 0.576 0.930 0.737 CB 1.605 58 residues pruned to eliminate duplicates Z: 21 42.764 2.172 0.843 0.896 1.000 0.800 CB 1.712 21 residues pruned to eliminate duplicates Z: 63 73.791 2.587 1.165 0.554 0.887 0.629 CB 1.789 63 residues pruned to eliminate duplicates Z: 21 38.096 2.139 0.705 0.897 1.000 0.800 CB 1.672 21 residues pruned to eliminate duplicates Z: 12 29.061 2.064 0.713 0.931 1.000 0.909 CA 1.732 12 residues pruned to eliminate duplicates Z: 6 19.921 2.303 0.746 0.866 1.000 0.800 CB 1.623 6 residues pruned to eliminate duplicates Z: 58 51.729 2.267 0.784 0.624 0.930 0.684 CB 1.621 58 residues pruned to eliminate duplicates Z: 21 43.562 2.168 0.928 0.871 0.950 0.800 CB 1.789 21 residues pruned to eliminate duplicates Z: 17 15.468 1.891 0.850 0.395 0.938 0.625 CB 1.318 17 residues pruned to eliminate duplicates Z: 70 85.862 2.616 1.124 0.608 0.899 0.580 CB 1.869 70 residues pruned to eliminate duplicates Z: 12 29.922 2.058 0.754 0.911 1.000 0.909 C 1.771 12 residues pruned to eliminate duplicates Z: 13 20.449 2.101 0.454 0.797 0.917 0.833 CB 1.625 13 residues pruned to eliminate duplicates Z: 6 11.835 2.142 0.261 0.867 0.800 0.600 CB 1.791 6 residues pruned to eliminate duplicates Z: 10 36.386 2.550 0.720 0.899 1.000 0.778 CB 1.977 10 residues pruned to eliminate duplicates Z: 14 42.825 2.683 0.791 0.712 1.000 0.923 C 2.038 14 residues pruned to eliminate duplicates Z: 58 45.450 2.268 0.691 0.578 0.930 0.632 CB 1.567 58 residues pruned to eliminate duplicates Z: 9 39.800 2.621 0.946 0.853 1.000 0.750 CB 2.039 9 residues pruned to eliminate duplicates Z: 57 47.363 2.262 0.741 0.584 0.911 0.589 CB 1.628 57 residues pruned to eliminate duplicates Z: 18 53.651 2.540 1.046 0.927 1.000 0.765 CB 1.755 18 residues pruned to eliminate duplicates Z: 14 53.612 2.641 0.763 0.934 1.000 1.000 CA 2.226 14 residues pruned to eliminate duplicates Z: 12 28.205 2.097 0.828 0.913 1.000 1.000 CB 1.569 12 residues pruned to eliminate duplicates Z: 101 76.535 2.293 0.995 0.580 0.930 0.720 CB 1.666 101 residues pruned to eliminate duplicates Z: 35 34.545 2.133 0.841 0.614 0.882 0.618 CB 1.536 35 residues pruned to eliminate duplicates Z: 11 28.319 2.205 0.842 0.904 0.900 0.900 CB 1.746 11 residues pruned to eliminate duplicates Z: 16 47.598 2.185 1.397 0.872 1.000 0.667 C 1.710 16 residues pruned to eliminate duplicates Z: 7 15.162 2.157 0.579 0.833 0.833 0.833 CA 1.637 7 residues pruned to eliminate duplicates Z: 11 22.917 2.098 0.544 0.864 1.000 0.900 CB 1.641 11 residues pruned to eliminate duplicates Z: 23 29.295 2.402 0.902 0.321 1.000 0.455 CB 1.664 23 residues pruned to eliminate duplicates Z: 12 23.465 2.003 0.645 0.904 1.000 0.818 CB 1.529 12 residues pruned to eliminate duplicates Z: 66 61.499 2.251 0.947 0.634 0.923 0.738 CB 1.662 66 residues pruned to eliminate duplicates Z: 31 48.221 2.262 1.001 0.700 0.933 0.867 CB 1.737 31 residues pruned to eliminate duplicates Z: 16 49.608 2.362 0.918 0.948 1.000 1.000 CB 1.953 16 residues pruned to eliminate duplicates Z: 63 51.004 2.179 0.926 0.582 0.903 0.581 CB 1.579 63 residues pruned to eliminate duplicates Z: 13 19.606 2.101 0.498 0.816 0.917 0.750 CB 1.490 13 residues pruned to eliminate duplicates Z: 25 24.368 2.383 0.542 0.298 0.958 0.542 CB 1.770 25 residues pruned to eliminate duplicates Z: 10 54.792 2.654 1.370 0.902 1.000 0.778 CB 2.071 10 residues pruned to eliminate duplicates Z: 14 21.578 1.981 0.864 0.518 1.000 0.692 CB 1.592 14 residues pruned to eliminate duplicates Z: 72 89.761 2.627 1.189 0.611 0.887 0.662 CB 1.878 72 residues pruned to eliminate duplicates Z: 29 34.845 2.289 0.781 0.515 0.893 0.607 CB 1.782 29 residues pruned to eliminate duplicates Z: 15 51.772 2.637 0.802 0.913 1.000 0.786 CB 2.061 15 residues pruned to eliminate duplicates Z: 6 9.429 2.213 0.274 0.795 0.800 0.600 CA 1.444 6 residues pruned to eliminate duplicates Z: 10 21.112 2.218 0.676 0.692 1.000 0.667 CA 1.588 10 residues pruned to eliminate duplicates Z: 12 19.248 2.051 0.491 0.860 1.000 0.818 CB 1.395 12 residues pruned to eliminate duplicates Z: 18 40.835 2.132 0.987 0.870 1.000 0.765 CB 1.706 18 residues pruned to eliminate duplicates Z: 42 42.203 2.326 0.808 0.580 0.902 0.585 CB 1.608 42 residues pruned to eliminate duplicates Z: 15 49.206 2.554 0.933 0.901 0.929 0.571 CB 2.047 15 residues pruned to eliminate duplicates Z: 50 40.089 2.240 0.859 0.482 0.898 0.592 CB 1.559 50 residues pruned to eliminate duplicates Z: 32 33.445 2.235 0.852 0.521 0.903 0.548 CB 1.574 32 residues pruned to eliminate duplicates Z: 43 51.656 2.262 0.931 0.668 0.952 0.833 CB 1.641 43 residues pruned to eliminate duplicates Z: 17 23.009 2.518 0.734 0.372 0.875 0.438 CB 1.726 17 residues pruned to eliminate duplicates Z: 14 13.025 1.912 0.211 0.753 0.923 0.923 CB 1.348 14 residues pruned to eliminate duplicates Z: 20 53.810 2.281 0.995 0.924 1.000 0.895 CA 1.904 20 residues pruned to eliminate duplicates Z: 17 33.693 2.238 0.476 0.950 1.000 1.000 CA 1.758 17 residues pruned to eliminate duplicates Z: 36 43.938 2.345 0.713 0.670 0.914 0.686 CB 1.729 36 residues pruned to eliminate duplicates Z: 6 5.559 1.709 0.479 0.601 1.000 0.600 C 0.893 6 residues pruned to eliminate duplicates Z: 21 38.259 2.114 0.853 0.867 0.950 0.800 CB 1.681 21 residues pruned to eliminate duplicates Z: 21 20.801 2.208 1.057 0.350 0.850 0.500 CB 1.417 21 residues pruned to eliminate duplicates Z: 18 64.786 2.554 1.236 0.936 1.000 0.824 CB 1.916 18 residues pruned to eliminate duplicates Z: 14 17.998 2.016 0.743 0.526 1.000 0.692 CB 1.384 14 residues pruned to eliminate duplicates Z: 45 35.344 2.425 0.864 0.303 0.864 0.523 CB 1.701 45 residues pruned to eliminate duplicates Z: 10 19.460 1.996 0.553 0.914 1.000 0.778 CB 1.480 10 residues pruned to eliminate duplicates Z: 18 38.937 2.266 0.743 0.891 0.941 0.765 CB 1.826 18 residues pruned to eliminate duplicates Z: 40 32.844 2.403 0.883 0.374 0.897 0.513 CB 1.481 40 residues pruned to eliminate duplicates Z: 21 28.099 2.566 0.735 0.302 0.950 0.550 CB 1.852 21 residues pruned to eliminate duplicates Z: 18 46.562 2.528 0.700 0.903 1.000 0.824 CB 1.873 18 residues pruned to eliminate duplicates Z: 101 86.985 2.481 1.008 0.547 0.920 0.600 CB 1.813 101 residues pruned to eliminate duplicates Z: 82 84.421 2.613 1.042 0.515 0.914 0.679 CB 1.896 82 residues pruned to eliminate duplicates Z: 12 15.948 1.863 0.778 0.658 0.909 0.818 CB 1.378 12 residues pruned to eliminate duplicates Z: 19 28.079 2.544 0.711 0.370 0.889 0.389 CB 1.967 19 residues pruned to eliminate duplicates Z: 19 51.933 2.503 0.850 0.923 1.000 1.000 CB 1.858 19 residues pruned to eliminate duplicates Z: 15 59.245 2.487 1.219 0.944 1.000 1.000 C 1.988 15 residues pruned to eliminate duplicates Z: 14 16.648 2.143 0.647 0.504 0.923 0.692 CB 1.411 14 residues pruned to eliminate duplicates Z: 45 35.198 2.468 0.746 0.333 0.932 0.545 CB 1.587 45 residues pruned to eliminate duplicates Z: 7 3.736 1.544 0.569 0.309 0.667 0.167 CA 1.168 7 residues pruned to eliminate duplicates Z: 10 22.183 2.131 1.109 0.425 1.000 0.667 CB 1.779 10 residues pruned to eliminate duplicates Z: 24 24.069 2.354 0.772 0.347 0.870 0.609 CB 1.633 24 residues pruned to eliminate duplicates Z: 20 28.247 2.444 1.097 0.448 0.895 0.526 CB 1.491 20 residues pruned to eliminate duplicates Z: 11 30.273 2.190 0.756 0.904 1.000 0.700 CB 1.773 11 residues pruned to eliminate duplicates Z: 32 33.165 2.325 0.634 0.524 0.935 0.710 CB 1.637 32 residues pruned to eliminate duplicates Z: 33 29.507 2.250 0.625 0.537 0.844 0.594 CB 1.631 33 residues pruned to eliminate duplicates Z: 22 44.218 2.310 0.865 0.810 0.952 0.905 CB 1.796 22 residues pruned to eliminate duplicates Z: 62 52.203 2.219 0.858 0.631 0.918 0.607 CB 1.562 62 residues pruned to eliminate duplicates Z: 38 90.146 2.731 1.202 0.771 0.946 0.757 CB 2.049 38 residues pruned to eliminate duplicates Z: 85 76.304 2.514 1.000 0.500 0.905 0.643 CB 1.829 85 residues pruned to eliminate duplicates Z: 20 45.511 2.236 0.792 0.912 1.000 0.947 CA 1.845 20 residues pruned to eliminate duplicates Z: 44 81.963 2.698 1.121 0.722 0.930 0.674 CB 1.922 44 residues pruned to eliminate duplicates Z: 18 55.690 2.597 0.887 0.928 1.000 0.941 CB 1.931 18 residues pruned to eliminate duplicates Z: 36 40.047 2.089 0.969 0.672 0.943 0.543 CB 1.489 36 residues pruned to eliminate duplicates Z: 52 46.960 2.202 0.880 0.586 0.922 0.686 CB 1.587 52 residues pruned to eliminate duplicates Z: 18 52.750 2.646 0.830 0.772 1.000 0.824 CA 2.078 18 residues pruned to eliminate duplicates Z: 24 34.540 2.262 0.680 0.667 0.913 0.696 CB 1.778 24 residues pruned to eliminate duplicates Z: 22 28.228 2.358 0.846 0.509 0.857 0.667 CB 1.636 22 residues pruned to eliminate duplicates Z: 17 28.986 2.137 0.455 0.872 1.000 0.875 CA 1.700 17 residues pruned to eliminate duplicates Z: 13 52.031 2.714 0.875 0.906 1.000 0.833 CB 2.099 13 residues pruned to eliminate duplicates Z: 8 19.370 2.420 0.881 0.624 0.857 0.714 CB 1.669 8 residues pruned to eliminate duplicates Z: 21 27.078 2.076 0.799 0.666 0.900 0.700 CB 1.544 21 residues pruned to eliminate duplicates Z: 12 19.840 2.006 0.415 0.885 1.000 0.545 CB 1.521 12 residues pruned to eliminate duplicates Z: 55 46.297 2.310 0.739 0.547 0.907 0.704 CB 1.650 55 residues pruned to eliminate duplicates Z: 10 18.542 2.039 1.306 0.543 0.889 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 77 57.379 2.337 0.829 0.572 0.882 0.632 CB 1.629 77 residues pruned to eliminate duplicates Z: 10 21.713 2.064 0.689 0.903 0.889 0.667 CB 1.665 10 residues pruned to eliminate duplicates Z: 14 12.242 1.968 0.958 0.555 0.769 0.538 CB 1.086 14 residues pruned to eliminate duplicates Z: 47 37.185 2.232 0.760 0.515 0.891 0.587 CB 1.542 47 residues pruned to eliminate duplicates Z: 14 44.851 2.322 1.243 0.938 0.923 0.615 C 1.799 14 residues pruned to eliminate duplicates Z: 13 24.949 2.147 0.824 0.605 1.000 0.917 CB 1.663 13 residues pruned to eliminate duplicates Z: 22 25.445 2.486 0.785 0.274 0.857 0.571 CB 1.887 21 residues pruned to eliminate duplicates Z: 41 60.609 2.594 1.177 0.520 0.950 0.700 CB 1.751 41 residues pruned to eliminate duplicates Z: 27 28.541 2.221 0.971 0.495 0.769 0.500 CB 1.671 27 residues pruned to eliminate duplicates Z: 48 72.718 2.564 1.211 0.610 0.915 0.723 CB 1.842 48 residues pruned to eliminate duplicates Z: 7 11.004 2.013 0.507 0.499 1.000 0.667 CA 1.482 7 residues pruned to eliminate duplicates Z: 52 44.916 2.154 1.019 0.589 0.843 0.588 CB 1.576 52 residues pruned to eliminate duplicates Z: 85 74.765 2.413 0.881 0.626 0.893 0.655 CB 1.788 85 residues pruned to eliminate duplicates Z: 13 14.264 2.023 0.537 0.371 1.000 0.833 CA 1.519 13 residues pruned to eliminate duplicates Z: 12 17.254 2.155 0.480 0.594 1.000 0.818 CB 1.491 12 residues pruned to eliminate duplicates Z: 13 25.255 1.845 0.986 0.911 0.917 0.917 CB 1.539 13 residues pruned to eliminate duplicates Z: 71 63.368 2.284 0.936 0.626 0.929 0.686 CB 1.639 71 residues pruned to eliminate duplicates Z: 71 62.648 2.230 0.972 0.620 0.929 0.729 CB 1.638 71 residues pruned to eliminate duplicates Z: 33 37.932 2.214 0.934 0.590 0.875 0.688 CB 1.642 33 residues pruned to eliminate duplicates Z: 7 14.227 1.954 0.612 0.868 1.000 0.833 C 1.348 7 residues pruned to eliminate duplicates Z: 6 2.421 1.086 0.562 0.809 0.800 0.800 CB 0.609 6 residues pruned to eliminate duplicates Z: 7 5.767 1.573 0.498 0.461 0.833 0.500 N 1.247 Z: 14 15.074 2.102 0.559 0.439 0.923 0.692 CB 1.473 14 residues pruned to eliminate duplicates Z: 89 61.413 2.286 0.799 0.560 0.909 0.591 CB 1.653 89 residues pruned to eliminate duplicates Z: 23 32.789 2.493 0.865 0.296 0.955 0.727 CB 1.980 23 residues pruned to eliminate duplicates Z: 22 41.953 2.633 0.984 0.554 0.857 0.571 CB 1.940 22 residues pruned to eliminate duplicates Z: 6 9.959 1.734 0.588 0.799 1.000 1.000 N 1.245 6 residues pruned to eliminate duplicates Z: 60 76.929 2.620 1.169 0.595 0.915 0.695 CB 1.759 60 residues pruned to eliminate duplicates Z: 75 85.440 2.639 1.069 0.548 0.946 0.662 CB 1.835 75 residues pruned to eliminate duplicates Z: 6 3.370 1.737 0.308 0.447 0.800 0.600 CB 0.876 6 residues pruned to eliminate duplicates Z: 29 53.163 2.465 0.890 0.675 0.964 0.750 CB 1.904 29 residues pruned to eliminate duplicates Z: 9 14.790 2.239 0.936 0.526 0.750 0.500 C 1.568 9 residues pruned to eliminate duplicates Z: 7 3.694 1.637 0.985 0.491 1.000 0.500 CB 0.468 Z: 18 22.898 2.089 0.882 0.521 0.882 0.647 CB 1.568 18 residues pruned to eliminate duplicates Z: 25 38.848 2.204 0.861 0.643 1.000 0.875 CB 1.691 25 residues pruned to eliminate duplicates Z: 24 55.147 2.485 1.139 0.701 0.913 0.696 CB 1.973 24 residues pruned to eliminate duplicates Z: 7 17.795 2.114 0.723 0.793 1.000 1.000 CA 1.542 7 residues pruned to eliminate duplicates Z: 12 28.269 2.032 0.863 0.890 1.000 0.727 CB 1.620 12 residues pruned to eliminate duplicates Z: 12 13.515 2.101 1.164 0.334 0.818 0.455 CB 1.314 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.124 1.941 0.902 0.386 1.000 0.600 CA 1.248 6 residues pruned to eliminate duplicates Z: 14 22.291 2.153 0.907 0.579 0.923 0.769 CB 1.512 14 residues pruned to eliminate duplicates Z: 16 16.707 1.989 0.814 0.519 0.867 0.667 CB 1.354 16 residues pruned to eliminate duplicates Z: 44 52.878 2.248 1.079 0.582 0.930 0.651 CB 1.714 44 residues pruned to eliminate duplicates Z: 37 46.588 2.182 1.016 0.644 0.972 0.750 CB 1.587 37 residues pruned to eliminate duplicates Z: 36 49.655 2.219 1.032 0.656 0.971 0.800 CB 1.658 36 residues pruned to eliminate duplicates Z: 43 48.543 2.239 0.945 0.627 0.929 0.690 CB 1.643 43 residues pruned to eliminate duplicates Z: 44 53.516 2.245 1.059 0.582 0.953 0.698 CB 1.711 44 residues pruned to eliminate duplicates Z: 33 44.300 2.276 0.969 0.592 0.938 0.656 CB 1.706 33 residues pruned to eliminate duplicates Z: 47 52.381 2.163 1.012 0.579 0.978 0.609 CB 1.681 47 residues pruned to eliminate duplicates Z: 32 49.400 2.261 1.185 0.614 0.935 0.645 CB 1.724 32 residues pruned to eliminate duplicates Z: 24 42.318 2.270 1.082 0.672 0.913 0.565 CB 1.745 24 residues pruned to eliminate duplicates Z: 40 56.259 2.333 0.932 0.689 0.949 0.744 CB 1.771 40 residues pruned to eliminate duplicates Z: 57 54.360 2.285 0.941 0.573 0.929 0.661 CB 1.643 57 residues pruned to eliminate duplicates Z: 33 49.759 2.223 1.160 0.621 0.969 0.719 CB 1.687 33 residues pruned to eliminate duplicates Z: 85 65.409 2.309 0.858 0.588 0.929 0.583 CB 1.646 85 residues pruned to eliminate duplicates Z: 33 47.683 2.164 0.992 0.691 1.000 0.656 CB 1.641 33 residues pruned to eliminate duplicates Z: 41 55.362 2.320 0.966 0.647 0.950 0.600 CB 1.761 41 residues pruned to eliminate duplicates Z: 21 45.685 2.215 1.145 0.766 0.950 0.700 CB 1.788 21 residues pruned to eliminate duplicates Z: 42 53.596 2.299 0.991 0.660 0.927 0.732 CB 1.701 42 residues pruned to eliminate duplicates Z: 55 52.267 2.214 0.928 0.601 0.926 0.648 CB 1.635 55 residues pruned to eliminate duplicates Z: 32 45.683 2.291 1.042 0.587 0.935 0.677 CB 1.725 32 residues pruned to eliminate duplicates Z: 97 66.018 2.302 0.867 0.561 0.885 0.667 CB 1.669 97 residues pruned to eliminate duplicates Z: 65 57.864 2.212 0.948 0.608 0.922 0.703 CB 1.643 65 residues pruned to eliminate duplicates Z: 41 57.216 2.324 0.945 0.696 0.950 0.800 CB 1.762 41 residues pruned to eliminate duplicates Z: 86 66.590 2.325 0.908 0.581 0.906 0.682 CB 1.663 86 residues pruned to eliminate duplicates Z: 68 43.778 2.272 0.721 0.477 0.881 0.537 CB 1.589 68 residues pruned to eliminate duplicates Z: 33 42.261 2.252 0.902 0.618 0.938 0.688 CB 1.664 33 residues pruned to eliminate duplicates Z: 56 48.754 2.235 0.819 0.607 0.909 0.727 CB 1.607 56 residues pruned to eliminate duplicates Z: 45 54.384 2.220 1.102 0.596 0.977 0.750 CB 1.641 45 residues pruned to eliminate duplicates Z: 87 59.472 2.229 0.858 0.560 0.872 0.547 CB 1.675 87 residues pruned to eliminate duplicates Z: 31 25.563 2.143 0.580 0.461 0.900 0.633 CB 1.593 31 residues pruned to eliminate duplicates Z: 86 67.779 2.326 0.836 0.595 0.929 0.706 CB 1.692 86 residues pruned to eliminate duplicates Z: 91 61.108 2.253 0.755 0.572 0.933 0.633 CB 1.629 91 residues pruned to eliminate duplicates Z: 88 74.644 2.413 0.902 0.606 0.897 0.632 CB 1.758 88 residues pruned to eliminate duplicates Z: 45 51.708 2.403 0.978 0.571 0.886 0.659 CB 1.728 45 residues pruned to eliminate duplicates Z: 13 35.044 2.629 0.957 0.705 0.833 0.583 CB 1.958 13 residues pruned to eliminate duplicates Z: 13 23.050 2.454 0.984 0.669 0.667 0.500 CB 1.753 13 residues pruned to eliminate duplicates Z: 32 57.860 2.575 0.836 0.704 0.903 0.742 CB 2.021 32 residues pruned to eliminate duplicates Z: 12 34.112 2.584 1.323 0.742 0.818 0.636 CB 1.686 12 residues pruned to eliminate duplicates Z: 53 54.319 2.359 1.000 0.543 0.904 0.635 CB 1.694 53 residues pruned to eliminate duplicates Z: 17 29.200 2.328 1.110 0.491 0.812 0.438 CB 1.846 17 residues pruned to eliminate duplicates Z: 8 15.390 2.437 0.799 0.576 0.857 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 19 48.278 2.670 1.024 0.694 0.889 0.722 CB 1.985 19 residues pruned to eliminate duplicates Z: 19 51.950 2.657 1.029 0.690 0.889 0.833 C 2.147 19 residues pruned to eliminate duplicates Z: 57 81.090 2.612 1.015 0.663 0.911 0.732 CB 1.943 57 residues pruned to eliminate duplicates Z: 18 49.628 2.700 0.964 0.730 0.882 0.765 CA 2.092 18 residues pruned to eliminate duplicates Z: 68 62.497 2.380 0.847 0.572 0.896 0.627 CB 1.810 68 residues pruned to eliminate duplicates Z: 32 56.156 2.524 1.068 0.645 0.871 0.645 CB 1.938 32 residues pruned to eliminate duplicates Z: 35 49.622 2.433 0.999 0.667 0.824 0.588 CB 1.822 35 residues pruned to eliminate duplicates Z: 58 78.749 2.575 1.237 0.586 0.895 0.737 CB 1.864 58 residues pruned to eliminate duplicates Z: 30 67.193 2.632 1.145 0.687 0.931 0.793 CB 2.000 30 residues pruned to eliminate duplicates Z: 66 83.775 2.618 1.164 0.601 0.892 0.662 CB 1.867 66 residues pruned to eliminate duplicates Z: 24 36.053 2.430 1.026 0.572 0.783 0.652 C 1.820 24 residues pruned to eliminate duplicates Z: 19 47.296 2.623 0.907 0.690 0.889 0.722 CB 2.107 19 residues pruned to eliminate duplicates Z: 60 90.879 2.657 1.252 0.601 0.932 0.712 CB 1.926 60 residues pruned to eliminate duplicates Z: 39 63.952 2.512 1.218 0.633 0.842 0.526 CB 1.951 39 residues pruned to eliminate duplicates Z: 18 52.035 2.691 0.822 0.735 0.941 0.765 C 2.215 18 residues pruned to eliminate duplicates Z: 39 83.459 2.718 1.226 0.729 0.921 0.737 CB 1.976 39 residues pruned to eliminate duplicates Z: 61 77.057 2.610 1.165 0.589 0.883 0.667 CB 1.831 61 residues pruned to eliminate duplicates Z: 90 81.422 2.544 1.105 0.494 0.910 0.652 CB 1.782 90 residues pruned to eliminate duplicates Z: 59 98.607 2.658 1.245 0.682 0.948 0.724 CB 1.936 59 residues pruned to eliminate duplicates Z: 35 58.269 2.570 1.215 0.579 0.941 0.676 CB 1.729 35 residues pruned to eliminate duplicates Z: 43 55.880 2.604 1.118 0.529 0.881 0.667 CB 1.724 43 residues pruned to eliminate duplicates Z: 43 59.738 2.586 1.209 0.528 0.905 0.619 CB 1.734 43 residues pruned to eliminate duplicates Z: 67 64.449 2.542 1.058 0.428 0.924 0.576 CB 1.768 67 residues pruned to eliminate duplicates Z: 44 62.053 2.568 1.192 0.554 0.930 0.581 CB 1.714 44 residues pruned to eliminate duplicates Z: 44 66.576 2.573 1.430 0.542 0.907 0.767 CB 1.719 44 residues pruned to eliminate duplicates Z: 43 58.475 2.520 1.321 0.535 0.905 0.619 CB 1.647 43 residues pruned to eliminate duplicates Z: 31 76.796 2.663 1.434 0.669 1.000 0.700 CB 1.850 31 residues pruned to eliminate duplicates Z: 64 81.833 2.578 1.212 0.637 0.857 0.619 CB 1.855 64 residues pruned to eliminate duplicates Z: 59 91.648 2.669 1.162 0.676 0.914 0.724 CB 1.941 59 residues pruned to eliminate duplicates Z: 44 64.459 2.533 1.356 0.538 0.930 0.628 CB 1.706 44 residues pruned to eliminate duplicates Z: 33 32.606 2.389 1.065 0.353 0.844 0.469 CB 1.624 33 residues pruned to eliminate duplicates Z: 50 79.961 2.594 1.199 0.659 0.918 0.633 CB 1.882 50 residues pruned to eliminate duplicates Z: 168 117.869 2.403 1.157 0.611 0.928 0.599 CB 1.707 168 residues pruned to eliminate duplicates Z: 20 79.672 2.716 1.472 0.828 1.000 0.789 CB 2.049 20 residues pruned to eliminate duplicates Z: 33 59.668 2.554 1.329 0.629 0.906 0.688 CB 1.733 33 residues pruned to eliminate duplicates Z: 44 77.068 2.625 1.277 0.652 0.907 0.628 CB 1.883 44 residues pruned to eliminate duplicates Z: 36 33.812 2.322 1.028 0.372 0.829 0.429 CB 1.680 36 residues pruned to eliminate duplicates Z: 42 66.175 2.544 1.382 0.584 0.927 0.732 CB 1.697 42 residues pruned to eliminate duplicates Z: 26 27.322 2.421 1.061 0.329 0.880 0.520 CB 1.502 26 residues pruned to eliminate duplicates Z: 71 91.753 2.634 1.192 0.622 0.914 0.643 CB 1.851 71 residues pruned to eliminate duplicates Z: 44 65.266 2.592 1.332 0.535 0.930 0.674 CB 1.710 44 residues pruned to eliminate duplicates Z: 43 64.469 2.569 1.303 0.544 0.929 0.643 CB 1.735 43 residues pruned to eliminate duplicates Z: 58 85.056 2.654 1.174 0.621 0.930 0.702 CB 1.874 58 residues pruned to eliminate duplicates Z: 60 91.662 2.631 1.183 0.678 0.915 0.678 CB 1.927 60 residues pruned to eliminate duplicates Z: 15 19.928 2.348 0.741 0.454 1.000 0.500 CB 1.365 15 residues pruned to eliminate duplicates Z: 66 68.017 2.557 1.144 0.451 0.923 0.615 CB 1.753 66 residues pruned to eliminate duplicates Z: 6 2.768 1.553 0.659 0.273 0.600 0.200 N 1.036 6 residues pruned to eliminate duplicates Z: 65 81.377 2.573 1.194 0.618 0.859 0.594 CB 1.876 65 residues pruned to eliminate duplicates Z: 37 54.297 2.479 1.246 0.586 0.917 0.528 CB 1.633 37 residues pruned to eliminate duplicates Z: 38 58.139 2.487 1.300 0.558 0.892 0.568 CB 1.771 38 residues pruned to eliminate duplicates Z: 73 46.662 2.309 0.670 0.492 0.917 0.528 CB 1.569 73 residues pruned to eliminate duplicates Z: 17 16.086 1.996 0.467 0.510 0.875 0.562 CB 1.555 17 residues pruned to eliminate duplicates Z: 56 44.694 2.303 0.697 0.525 0.909 0.527 CB 1.656 56 residues pruned to eliminate duplicates Z: 21 18.182 2.062 0.507 0.563 0.850 0.550 CB 1.448 21 residues pruned to eliminate duplicates Z: 58 42.940 2.308 0.631 0.535 0.895 0.649 CB 1.632 58 residues pruned to eliminate duplicates Z: 98 66.712 2.320 0.785 0.570 0.907 0.588 CB 1.685 98 residues pruned to eliminate duplicates Z: 86 65.586 2.322 0.870 0.572 0.894 0.706 CB 1.710 86 residues pruned to eliminate duplicates Z: 11 20.980 2.102 0.648 0.853 0.900 0.900 CB 1.573 11 residues pruned to eliminate duplicates Z: 58 52.902 2.260 0.923 0.611 0.930 0.614 CB 1.562 58 residues pruned to eliminate duplicates Z: 84 59.982 2.322 0.734 0.580 0.904 0.651 CB 1.675 84 residues pruned to eliminate duplicates Z: 88 61.516 2.318 0.720 0.579 0.931 0.690 CB 1.646 88 residues pruned to eliminate duplicates Z: 63 54.002 2.267 0.841 0.611 0.919 0.726 CB 1.608 63 residues pruned to eliminate duplicates Z: 30 30.261 2.285 0.699 0.520 0.862 0.552 CB 1.646 30 residues pruned to eliminate duplicates Z: 71 47.334 2.309 0.765 0.483 0.871 0.586 CB 1.622 71 residues pruned to eliminate duplicates Z: 10 11.606 1.962 0.811 0.379 0.778 0.556 CB 1.592 10 residues pruned to eliminate duplicates Z: 54 51.702 2.284 0.809 0.614 0.925 0.660 CB 1.669 54 residues pruned to eliminate duplicates Z: 45 42.893 2.310 0.868 0.498 0.886 0.523 CB 1.693 45 residues pruned to eliminate duplicates Z: 39 39.314 2.334 0.880 0.508 0.868 0.579 CB 1.660 39 residues pruned to eliminate duplicates Z: 56 59.845 2.417 1.010 0.577 0.873 0.564 CB 1.767 56 residues pruned to eliminate duplicates Z: 100 71.276 2.294 0.932 0.590 0.899 0.626 CB 1.650 100 residues pruned to eliminate duplicates Z: 78 63.974 2.281 0.951 0.607 0.909 0.662 CB 1.628 78 residues pruned to eliminate duplicates Z: 39 46.528 2.432 0.776 0.550 0.947 0.658 CB 1.756 39 residues pruned to eliminate duplicates Z: 46 43.996 2.351 0.908 0.536 0.867 0.644 CB 1.628 46 residues pruned to eliminate duplicates Z: 40 49.454 2.388 0.991 0.536 0.897 0.590 CB 1.791 40 residues pruned to eliminate duplicates Z: 34 40.333 2.334 1.028 0.557 0.879 0.697 CB 1.597 34 residues pruned to eliminate duplicates Z: 44 46.245 2.272 0.879 0.613 0.907 0.698 CB 1.636 44 residues pruned to eliminate duplicates Z: 47 50.607 2.379 0.869 0.536 0.935 0.652 CB 1.734 47 residues pruned to eliminate duplicates Z: 56 47.703 2.265 0.799 0.611 0.873 0.564 CB 1.628 56 residues pruned to eliminate duplicates Z: 62 55.173 2.334 0.866 0.551 0.918 0.705 CB 1.681 62 residues pruned to eliminate duplicates Z: 66 57.339 2.325 0.875 0.567 0.923 0.692 CB 1.657 66 residues pruned to eliminate duplicates Z: 45 50.119 2.383 0.875 0.540 0.955 0.614 CB 1.704 45 residues pruned to eliminate duplicates Z: 47 47.438 2.274 0.853 0.628 0.913 0.696 CB 1.612 47 residues pruned to eliminate duplicates Z: 59 48.323 2.306 0.690 0.567 0.931 0.621 CB 1.638 59 residues pruned to eliminate duplicates Z: 44 51.137 2.354 0.968 0.563 0.930 0.628 CB 1.703 44 residues pruned to eliminate duplicates Z: 44 51.047 2.385 0.912 0.569 0.930 0.674 CB 1.716 44 residues pruned to eliminate duplicates Z: 22 30.470 2.268 0.725 0.559 1.000 0.810 CB 1.605 22 residues pruned to eliminate duplicates Z: 42 45.633 2.357 0.841 0.518 0.878 0.561 CB 1.837 42 residues pruned to eliminate duplicates Z: 34 38.923 2.320 0.803 0.484 0.939 0.606 CB 1.753 34 residues pruned to eliminate duplicates Z: 35 35.571 2.312 0.857 0.495 0.853 0.588 CB 1.674 35 residues pruned to eliminate duplicates Z: 33 37.140 2.317 0.757 0.552 0.938 0.719 CB 1.636 33 residues pruned to eliminate duplicates Z: 86 66.436 2.273 0.908 0.608 0.906 0.671 CB 1.655 86 residues pruned to eliminate duplicates Z: 69 56.053 2.261 0.963 0.537 0.926 0.559 CB 1.594 69 residues pruned to eliminate duplicates Z: 44 39.674 2.246 0.824 0.518 0.884 0.581 CB 1.641 44 residues pruned to eliminate duplicates Z: 47 41.388 2.281 0.771 0.512 0.891 0.609 CB 1.675 47 residues pruned to eliminate duplicates Z: 44 45.041 2.311 0.907 0.545 0.884 0.674 CB 1.687 44 residues pruned to eliminate duplicates Z: 27 36.878 2.339 0.945 0.619 0.846 0.577 CB 1.679 27 residues pruned to eliminate duplicates Z: 97 69.242 2.269 0.889 0.594 0.917 0.677 CB 1.645 97 residues pruned to eliminate duplicates Z: 56 44.591 2.229 0.941 0.569 0.836 0.473 CB 1.554 56 residues pruned to eliminate duplicates Z: 45 48.066 2.357 0.830 0.571 0.909 0.614 CB 1.725 45 residues pruned to eliminate duplicates Z: 67 62.842 2.380 0.921 0.616 0.879 0.682 CB 1.725 67 residues pruned to eliminate duplicates Z: 10 13.858 2.076 1.067 0.398 0.778 0.444 CB 1.542 10 residues pruned to eliminate duplicates Z: 82 88.841 2.566 1.168 0.596 0.889 0.580 CB 1.821 82 residues pruned to eliminate duplicates Z: 12 14.275 2.252 1.276 0.263 0.818 0.455 CB 1.345 12 residues pruned to eliminate duplicates Z: 70 87.178 2.608 1.227 0.595 0.913 0.667 CB 1.807 70 residues pruned to eliminate duplicates Z: 26 23.469 2.321 0.907 0.378 0.880 0.600 CB 1.373 26 residues pruned to eliminate duplicates Z: 28 32.003 2.444 0.764 0.309 0.926 0.407 CB 1.907 28 residues pruned to eliminate duplicates Z: 45 56.252 2.492 1.300 0.513 0.864 0.568 CB 1.692 45 residues pruned to eliminate duplicates Z: 60 76.795 2.618 1.094 0.615 0.915 0.695 CB 1.786 60 residues pruned to eliminate duplicates Z: 60 57.843 2.513 1.053 0.474 0.898 0.593 CB 1.668 60 residues pruned to eliminate duplicates Z: 29 26.470 2.398 0.786 0.249 0.893 0.536 CB 1.748 29 residues pruned to eliminate duplicates Z: 25 29.141 2.377 0.844 0.275 0.917 0.542 CB 1.910 25 residues pruned to eliminate duplicates Z: 31 32.436 2.393 0.787 0.333 0.967 0.633 CB 1.720 31 residues pruned to eliminate duplicates Z: 23 34.390 2.528 0.863 0.297 1.000 0.455 CB 1.952 23 residues pruned to eliminate duplicates Z: 25 27.567 2.435 0.691 0.282 0.958 0.583 CB 1.825 25 residues pruned to eliminate duplicates Z: 27 26.138 2.488 0.615 0.256 0.962 0.423 CB 1.754 27 residues pruned to eliminate duplicates Z: 26 27.555 2.281 0.688 0.331 0.920 0.440 CA 1.871 26 residues pruned to eliminate duplicates Z: 66 61.754 2.481 1.091 0.434 0.908 0.662 CB 1.743 66 residues pruned to eliminate duplicates Z: 22 33.244 2.616 0.832 0.340 0.905 0.524 CB 1.992 22 residues pruned to eliminate duplicates Z: 93 90.547 2.594 1.144 0.540 0.913 0.663 CB 1.786 93 residues pruned to eliminate duplicates Z: 114 70.978 2.311 0.830 0.513 0.912 0.646 CB 1.709 102 residues pruned to eliminate duplicates Z: 6 7.906 1.828 0.565 0.336 1.000 1.000 N 1.479 6 residues pruned to eliminate duplicates Z: 18 26.665 2.503 0.727 0.400 0.882 0.529 C 1.884 18 residues pruned to eliminate duplicates Z: 90 79.399 2.522 1.122 0.503 0.910 0.517 CB 1.723 25 residues pruned to eliminate duplicates Z: 7 10.199 1.967 0.795 0.519 0.833 0.500 CB 1.389 7 residues pruned to eliminate duplicates Z: 82 82.605 2.598 1.005 0.514 0.938 0.667 CB 1.852 82 residues pruned to eliminate duplicates Z: 26 29.525 2.425 0.816 0.287 0.960 0.600 CB 1.774 26 residues pruned to eliminate duplicates Z: 28 27.931 2.372 0.798 0.272 0.963 0.481 CB 1.696 28 residues pruned to eliminate duplicates Z: 38 22.613 2.352 0.733 0.241 0.838 0.459 CB 1.469 38 residues pruned to eliminate duplicates Z: 33 25.627 2.471 0.629 0.311 0.906 0.500 CB 1.532 33 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 176 CC for partial structure against native data = 39.80 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.753 for dens.mod. cycle 1 = 0.300, Contrast = 0.740, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.901, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.935, Connect. = 0.831 for dens.mod. cycle 4 = 0.300, Contrast = 0.959, Connect. = 0.835 for dens.mod. cycle 5 = 0.300, Contrast = 0.973, Connect. = 0.838 for dens.mod. cycle 6 = 0.300, Contrast = 0.982, Connect. = 0.839 for dens.mod. cycle 7 = 0.300, Contrast = 0.989, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.992, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 0.995, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1309 peaks > 0.5 sigma used to seed fragment search Space for about 291 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 55.416 2.844 0.653 0.944 1.000 1.000 CA 2.357 B: 15 48.581 2.463 0.870 0.939 1.000 0.857 C 1.959 14 residues pruned to eliminate duplicates C: 15 59.048 2.756 0.796 0.942 1.000 1.000 CB 2.212 14 residues pruned to eliminate duplicates D: 15 74.361 2.778 1.215 0.941 1.000 0.929 CB 2.241 15 residues pruned to eliminate duplicates E: 15 60.184 2.800 0.770 0.940 1.000 1.000 CB 2.254 15 residues pruned to eliminate duplicates F: 15 72.607 2.791 1.165 0.932 1.000 0.857 CB 2.243 15 residues pruned to eliminate duplicates G: 15 63.563 2.766 0.935 0.932 1.000 1.000 CB 2.217 15 residues pruned to eliminate duplicates H: 18 67.700 2.641 1.211 0.947 1.000 1.000 CB 1.943 I: 17 74.203 2.734 1.241 0.953 1.000 0.938 CB 2.084 18 residues pruned to eliminate duplicates J: 15 60.806 2.695 1.134 0.903 0.929 0.929 C 2.168 15 residues pruned to eliminate duplicates K: 17 80.513 2.723 1.401 0.931 1.000 0.875 CB 2.152 17 residues pruned to eliminate duplicates L: 14 49.231 2.748 0.540 0.905 1.000 0.846 CB 2.297 14 residues pruned to eliminate duplicates M: 18 73.586 2.674 1.316 0.949 1.000 0.941 CB 1.988 18 residues pruned to eliminate duplicates N: 19 69.795 2.547 1.381 0.899 1.000 0.833 CB 1.939 18 residues pruned to eliminate duplicates O: 14 59.666 2.714 0.923 0.939 1.000 1.000 CB 2.204 14 residues pruned to eliminate duplicates P: 15 60.575 2.618 1.073 0.926 1.000 0.857 CA 2.091 15 residues pruned to eliminate duplicates Q: 19 60.500 2.488 1.090 0.895 1.000 0.944 CB 1.966 19 residues pruned to eliminate duplicates R: 11 44.176 2.469 1.117 0.894 1.000 0.600 C 1.918 S: 17 84.707 2.691 1.531 0.951 1.000 0.938 CB 2.142 18 residues pruned to eliminate duplicates T: 12 31.602 2.255 1.077 0.917 0.909 0.636 CB 1.579 12 residues pruned to eliminate duplicates U: 18 64.169 2.641 1.080 0.934 1.000 0.824 CB 1.976 18 residues pruned to eliminate duplicates V: 15 59.342 2.682 0.959 0.935 1.000 1.000 C 2.104 15 residues pruned to eliminate duplicates W: 18 68.856 2.617 1.194 0.946 1.000 0.941 CB 2.012 18 residues pruned to eliminate duplicates X: 18 66.945 2.628 1.222 0.936 1.000 0.824 CB 1.937 18 residues pruned to eliminate duplicates Y: 17 68.384 2.743 1.068 0.924 1.000 1.000 CB 2.117 17 residues pruned to eliminate duplicates Z: 12 32.106 2.249 1.006 0.903 0.909 0.636 CB 1.683 12 residues pruned to eliminate duplicates Z: 18 72.933 2.640 1.381 0.915 1.000 0.765 CB 1.988 18 residues pruned to eliminate duplicates Z: 14 69.782 2.646 1.549 0.935 0.923 0.769 C 2.166 14 residues pruned to eliminate duplicates Z: 15 49.396 2.401 1.111 0.845 1.000 0.857 CB 1.936 15 residues pruned to eliminate duplicates Z: 18 65.584 2.624 1.265 0.930 1.000 1.000 CB 1.871 18 residues pruned to eliminate duplicates Z: 15 53.274 2.685 0.716 0.923 1.000 0.929 CB 2.171 15 residues pruned to eliminate duplicates Z: 11 39.324 2.411 1.064 0.915 1.000 0.700 CB 1.766 11 residues pruned to eliminate duplicates Z: 16 63.850 2.436 1.543 0.917 1.000 1.000 C 1.879 16 residues pruned to eliminate duplicates Z: 44 36.100 2.253 0.916 0.468 0.860 0.605 CB 1.531 Z: 9 42.369 2.613 1.149 0.920 1.000 0.750 CA 1.879 9 residues pruned to eliminate duplicates Z: 15 44.155 2.554 0.801 0.897 0.929 0.857 C 1.978 15 residues pruned to eliminate duplicates Z: 10 55.870 2.714 1.236 0.907 1.000 0.667 C 2.181 11 residues pruned to eliminate duplicates Z: 18 74.236 2.649 1.439 0.949 1.000 1.000 CB 1.924 18 residues pruned to eliminate duplicates Z: 14 59.701 2.704 1.006 0.940 1.000 1.000 CA 2.121 14 residues pruned to eliminate duplicates Z: 26 21.684 2.351 0.964 0.303 0.840 0.480 CB 1.392 Z: 18 71.834 2.616 1.508 0.941 0.941 0.647 CB 1.958 18 residues pruned to eliminate duplicates Z: 19 63.386 2.483 1.210 0.891 1.000 0.889 CB 1.958 19 residues pruned to eliminate duplicates Z: 15 43.337 2.735 0.367 0.940 1.000 0.929 CB 2.151 15 residues pruned to eliminate duplicates Z: 15 49.301 2.549 1.008 0.896 0.929 0.786 CB 1.986 15 residues pruned to eliminate duplicates Z: 18 67.823 2.639 1.269 0.943 1.000 0.941 CB 1.904 17 residues pruned to eliminate duplicates Z: 14 78.953 2.894 1.251 0.934 1.000 1.000 C 2.345 15 residues pruned to eliminate duplicates Z: 66 52.929 2.317 0.910 0.549 0.892 0.631 CB 1.585 44 residues pruned to eliminate duplicates Z: 17 92.846 2.750 1.699 0.951 1.000 0.812 CB 2.156 18 residues pruned to eliminate duplicates Z: 10 47.141 2.742 1.128 0.889 0.889 0.778 CB 2.181 10 residues pruned to eliminate duplicates Z: 9 42.459 2.711 0.903 0.878 1.000 0.875 CB 2.112 9 residues pruned to eliminate duplicates Z: 7 15.343 2.139 0.702 0.771 0.833 0.500 CA 1.625 Z: 8 14.954 2.479 0.525 0.593 0.714 0.714 CA 1.915 8 residues pruned to eliminate duplicates Z: 52 48.783 2.298 0.795 0.612 0.922 0.627 CB 1.616 52 residues pruned to eliminate duplicates Z: 22 34.922 2.355 0.601 0.649 0.857 0.619 CA 2.053 22 residues pruned to eliminate duplicates Z: 16 41.829 2.338 0.702 0.938 1.000 1.000 CB 1.888 Z: 22 36.493 2.268 0.929 0.640 0.952 0.714 CB 1.677 23 residues pruned to eliminate duplicates Z: 44 39.485 2.507 1.032 0.317 0.860 0.558 CB 1.681 29 residues pruned to eliminate duplicates Z: 12 21.522 2.131 0.374 0.847 1.000 0.909 CB 1.645 12 residues pruned to eliminate duplicates Z: 16 47.517 2.353 0.875 0.938 1.000 0.933 CA 1.934 16 residues pruned to eliminate duplicates Z: 18 19.656 2.360 0.930 0.383 0.882 0.588 CB 1.342 18 residues pruned to eliminate duplicates Z: 11 33.832 2.376 0.804 0.886 1.000 0.800 CB 1.800 11 residues pruned to eliminate duplicates Z: 18 34.649 2.148 0.589 0.939 1.000 1.000 CA 1.710 18 residues pruned to eliminate duplicates Z: 13 17.354 2.075 0.237 0.864 1.000 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 87 61.860 2.311 0.785 0.571 0.919 0.616 CB 1.644 84 residues pruned to eliminate duplicates Z: 21 42.414 2.164 0.806 0.909 0.950 0.900 CB 1.813 21 residues pruned to eliminate duplicates Z: 25 31.128 2.447 0.790 0.457 0.917 0.625 CB 1.655 25 residues pruned to eliminate duplicates Z: 9 24.089 2.322 0.839 0.480 1.000 0.500 CA 2.034 9 residues pruned to eliminate duplicates Z: 80 78.908 2.549 1.094 0.586 0.886 0.684 CB 1.730 77 residues pruned to eliminate duplicates Z: 20 44.229 2.262 0.739 0.902 1.000 0.895 CB 1.839 19 residues pruned to eliminate duplicates Z: 16 50.875 2.343 0.998 0.940 1.000 1.000 CB 1.950 16 residues pruned to eliminate duplicates Z: 36 42.452 2.298 1.000 0.551 0.914 0.657 CB 1.624 36 residues pruned to eliminate duplicates Z: 13 28.187 2.010 0.774 0.877 1.000 0.917 CA 1.657 13 residues pruned to eliminate duplicates Z: 97 59.924 2.232 0.748 0.569 0.917 0.719 CB 1.600 85 residues pruned to eliminate duplicates Z: 15 49.961 2.590 0.858 0.892 1.000 0.857 CB 1.994 15 residues pruned to eliminate duplicates Z: 6 4.334 1.648 0.856 0.710 0.800 0.800 CB 0.654 6 residues pruned to eliminate duplicates Z: 11 24.862 2.194 0.412 0.920 1.000 0.800 CB 1.787 11 residues pruned to eliminate duplicates Z: 20 39.143 2.226 0.611 0.915 0.947 0.842 CB 1.868 20 residues pruned to eliminate duplicates Z: 38 43.225 2.219 1.095 0.550 0.919 0.730 CB 1.584 38 residues pruned to eliminate duplicates Z: 12 24.798 2.031 0.607 0.891 1.000 0.818 CB 1.647 12 residues pruned to eliminate duplicates Z: 18 64.251 2.581 1.151 0.941 1.000 1.000 CB 1.949 18 residues pruned to eliminate duplicates Z: 16 45.520 2.378 0.940 0.900 1.000 0.867 C 1.820 16 residues pruned to eliminate duplicates Z: 21 39.621 2.132 0.778 0.886 1.000 0.800 CB 1.687 21 residues pruned to eliminate duplicates Z: 38 43.477 2.351 0.900 0.502 0.946 0.541 CB 1.688 38 residues pruned to eliminate duplicates Z: 11 24.714 2.194 0.482 0.904 1.000 1.000 CB 1.711 11 residues pruned to eliminate duplicates Z: 15 27.880 2.124 0.476 0.859 1.000 0.571 CB 1.748 15 residues pruned to eliminate duplicates Z: 12 21.618 1.983 0.548 0.935 1.000 1.000 CB 1.480 12 residues pruned to eliminate duplicates Z: 12 21.375 2.119 0.415 0.866 1.000 0.909 CB 1.574 12 residues pruned to eliminate duplicates Z: 10 38.773 2.415 1.294 0.902 0.889 0.778 C 1.872 10 residues pruned to eliminate duplicates Z: 20 45.355 2.266 0.904 0.868 0.947 0.842 CB 1.861 20 residues pruned to eliminate duplicates Z: 12 20.561 2.092 0.354 0.860 1.000 0.909 CB 1.610 12 residues pruned to eliminate duplicates Z: 71 80.053 2.563 1.165 0.575 0.886 0.586 CB 1.812 71 residues pruned to eliminate duplicates Z: 12 24.117 2.084 0.548 0.892 1.000 0.909 CB 1.619 12 residues pruned to eliminate duplicates Z: 7 13.570 2.160 0.397 0.846 1.000 0.667 C 1.364 7 residues pruned to eliminate duplicates Z: 43 58.138 2.508 1.272 0.514 0.952 0.619 CB 1.630 43 residues pruned to eliminate duplicates Z: 12 26.541 2.177 1.212 0.550 0.909 0.727 CA 1.740 12 residues pruned to eliminate duplicates Z: 66 53.652 2.340 0.896 0.532 0.892 0.631 CB 1.630 66 residues pruned to eliminate duplicates Z: 100 70.662 2.256 0.906 0.591 0.929 0.737 CB 1.629 100 residues pruned to eliminate duplicates Z: 15 47.889 2.674 0.629 0.884 1.000 0.929 CA 2.123 15 residues pruned to eliminate duplicates Z: 13 18.662 2.001 0.736 0.595 0.917 0.833 CB 1.545 13 residues pruned to eliminate duplicates Z: 88 62.550 2.358 0.817 0.486 0.920 0.632 CB 1.725 88 residues pruned to eliminate duplicates Z: 12 20.307 2.047 0.386 0.863 1.000 1.000 CA 1.583 12 residues pruned to eliminate duplicates Z: 34 31.890 2.248 0.741 0.532 0.909 0.606 CB 1.512 34 residues pruned to eliminate duplicates Z: 15 55.275 2.594 1.102 0.905 1.000 0.857 CB 1.929 15 residues pruned to eliminate duplicates Z: 13 26.360 2.062 1.065 0.635 1.000 0.833 CB 1.574 13 residues pruned to eliminate duplicates Z: 25 21.379 2.413 0.408 0.298 0.917 0.417 CB 1.756 25 residues pruned to eliminate duplicates Z: 10 29.622 2.328 1.152 0.679 0.889 0.667 C 1.881 10 residues pruned to eliminate duplicates Z: 26 17.534 2.312 0.827 0.279 0.800 0.480 CB 1.331 26 residues pruned to eliminate duplicates Z: 18 25.367 2.154 0.755 0.660 0.882 0.765 CB 1.591 18 residues pruned to eliminate duplicates Z: 21 45.626 2.124 0.986 0.883 1.000 0.750 CB 1.748 21 residues pruned to eliminate duplicates Z: 11 25.368 2.120 0.584 0.891 1.000 0.600 CB 1.717 11 residues pruned to eliminate duplicates Z: 20 49.857 2.283 0.907 0.904 1.000 0.737 CA 1.872 20 residues pruned to eliminate duplicates Z: 13 18.192 2.065 0.935 0.490 0.917 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 8 9.796 1.728 0.447 0.873 1.000 0.714 CA 1.079 8 residues pruned to eliminate duplicates Z: 8 23.450 2.261 0.811 0.730 1.000 0.857 CB 1.759 8 residues pruned to eliminate duplicates Z: 36 32.015 2.225 0.890 0.473 0.857 0.657 CB 1.544 36 residues pruned to eliminate duplicates Z: 55 70.003 2.554 1.211 0.573 0.889 0.648 CB 1.770 55 residues pruned to eliminate duplicates Z: 8 17.978 2.010 0.906 0.868 1.000 0.429 CB 1.296 8 residues pruned to eliminate duplicates Z: 12 18.679 2.068 0.333 0.872 1.000 1.000 CB 1.490 12 residues pruned to eliminate duplicates Z: 41 41.320 2.367 0.836 0.529 0.900 0.450 CB 1.624 41 residues pruned to eliminate duplicates Z: 24 23.152 2.426 0.636 0.357 0.870 0.522 CB 1.632 24 residues pruned to eliminate duplicates Z: 20 42.296 2.269 0.676 0.893 1.000 0.684 CA 1.832 20 residues pruned to eliminate duplicates Z: 28 29.888 2.265 0.837 0.525 0.852 0.630 CB 1.583 28 residues pruned to eliminate duplicates Z: 41 53.569 2.382 0.972 0.593 0.925 0.650 CB 1.784 41 residues pruned to eliminate duplicates Z: 30 50.780 2.319 0.941 0.733 0.966 0.759 CB 1.761 30 residues pruned to eliminate duplicates Z: 12 23.051 2.080 0.512 0.870 1.000 0.818 CB 1.613 12 residues pruned to eliminate duplicates Z: 20 24.282 2.446 0.672 0.422 0.842 0.421 CB 1.754 20 residues pruned to eliminate duplicates Z: 18 51.264 2.501 0.898 0.934 0.941 0.765 CB 1.941 18 residues pruned to eliminate duplicates Z: 17 31.772 2.231 0.421 0.924 1.000 0.938 CA 1.760 17 residues pruned to eliminate duplicates Z: 31 38.843 2.275 0.751 0.681 0.900 0.667 CB 1.675 31 residues pruned to eliminate duplicates Z: 21 50.490 2.169 1.095 0.911 1.000 0.750 CB 1.760 21 residues pruned to eliminate duplicates Z: 14 16.112 1.992 0.730 0.544 0.923 0.615 CB 1.345 14 residues pruned to eliminate duplicates Z: 15 28.709 2.504 0.647 0.502 0.929 0.429 CA 1.999 15 residues pruned to eliminate duplicates Z: 40 31.486 2.408 0.752 0.370 0.897 0.564 CB 1.531 40 residues pruned to eliminate duplicates Z: 22 30.211 2.547 0.745 0.318 0.905 0.429 CB 2.004 22 residues pruned to eliminate duplicates Z: 28 43.819 2.313 0.832 0.707 0.926 0.778 CB 1.780 28 residues pruned to eliminate duplicates Z: 26 29.946 2.183 0.525 0.666 0.960 0.560 CB 1.608 26 residues pruned to eliminate duplicates Z: 11 23.915 1.952 0.765 0.866 1.000 0.800 CB 1.607 11 residues pruned to eliminate duplicates Z: 12 14.964 1.993 0.322 0.862 0.909 0.727 CB 1.383 12 residues pruned to eliminate duplicates Z: 15 54.556 2.618 0.882 0.930 1.000 0.857 CA 2.069 15 residues pruned to eliminate duplicates Z: 44 59.306 2.479 1.456 0.554 0.884 0.581 CB 1.594 44 residues pruned to eliminate duplicates Z: 20 20.558 2.326 0.926 0.373 0.789 0.579 CB 1.529 20 residues pruned to eliminate duplicates Z: 24 30.658 2.472 0.707 0.337 0.957 0.565 CB 1.893 24 residues pruned to eliminate duplicates Z: 42 64.042 2.509 1.384 0.561 0.927 0.659 CB 1.701 42 residues pruned to eliminate duplicates Z: 115 101.805 2.458 1.109 0.632 0.895 0.658 CB 1.816 115 residues pruned to eliminate duplicates Z: 13 17.785 1.990 0.709 0.537 1.000 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 18 59.213 2.536 1.104 0.934 1.000 1.000 CB 1.878 18 residues pruned to eliminate duplicates Z: 11 5.817 1.894 0.167 0.448 0.600 0.400 CB 1.464 11 residues pruned to eliminate duplicates Z: 21 29.173 2.080 0.462 0.881 0.950 0.850 CB 1.635 21 residues pruned to eliminate duplicates Z: 9 50.746 2.675 1.281 0.929 1.000 0.875 CB 2.058 9 residues pruned to eliminate duplicates Z: 20 48.460 2.246 0.943 0.896 1.000 0.579 CB 1.824 20 residues pruned to eliminate duplicates Z: 39 79.041 2.619 1.096 0.749 0.921 0.632 CB 2.030 39 residues pruned to eliminate duplicates Z: 15 14.297 1.929 0.765 0.494 0.929 0.714 CB 1.215 15 residues pruned to eliminate duplicates Z: 9 27.411 2.462 0.612 0.885 1.000 0.875 CB 1.763 9 residues pruned to eliminate duplicates Z: 11 24.565 1.920 1.106 0.756 1.000 0.900 CB 1.530 11 residues pruned to eliminate duplicates Z: 12 6.836 1.971 0.272 0.193 0.727 0.455 CB 1.633 12 residues pruned to eliminate duplicates Z: 29 25.900 2.348 0.856 0.380 0.857 0.429 CB 1.489 29 residues pruned to eliminate duplicates Z: 55 55.469 2.327 1.063 0.591 0.870 0.667 CB 1.656 55 residues pruned to eliminate duplicates Z: 45 40.487 2.433 0.900 0.351 0.932 0.614 CB 1.666 44 residues pruned to eliminate duplicates Z: 20 70.865 2.734 1.359 0.789 0.947 0.842 CB 2.065 20 residues pruned to eliminate duplicates Z: 35 26.207 2.247 0.564 0.526 0.794 0.618 CB 1.570 35 residues pruned to eliminate duplicates Z: 24 33.447 2.130 0.792 0.749 0.913 0.783 CB 1.602 24 residues pruned to eliminate duplicates Z: 20 20.964 2.242 1.180 0.353 0.842 0.368 CB 1.370 20 residues pruned to eliminate duplicates Z: 64 84.184 2.598 1.162 0.562 0.921 0.667 CB 1.931 64 residues pruned to eliminate duplicates Z: 13 20.726 2.007 0.803 0.575 1.000 0.750 CB 1.539 13 residues pruned to eliminate duplicates Z: 70 59.588 2.455 1.139 0.420 0.870 0.522 CB 1.708 70 residues pruned to eliminate duplicates Z: 18 56.867 2.607 1.005 0.925 1.000 0.882 CB 1.851 18 residues pruned to eliminate duplicates Z: 20 45.313 2.502 0.873 0.706 0.895 0.632 CB 2.057 20 residues pruned to eliminate duplicates Z: 11 18.448 2.114 0.370 0.870 0.900 0.500 CB 1.634 11 residues pruned to eliminate duplicates Z: 18 36.636 2.100 0.741 0.930 1.000 1.000 CB 1.700 18 residues pruned to eliminate duplicates Z: 13 18.393 2.066 0.144 0.877 1.000 0.917 CA 1.632 13 residues pruned to eliminate duplicates Z: 12 20.590 2.023 0.647 0.886 1.000 1.000 CB 1.344 12 residues pruned to eliminate duplicates Z: 35 45.664 2.197 0.908 0.692 0.941 0.794 CB 1.666 35 residues pruned to eliminate duplicates Z: 82 59.474 2.292 0.831 0.599 0.877 0.617 CB 1.634 82 residues pruned to eliminate duplicates Z: 13 26.974 1.917 0.805 0.904 1.000 0.833 C 1.603 13 residues pruned to eliminate duplicates Z: 66 58.778 2.304 0.849 0.609 0.938 0.754 CB 1.644 66 residues pruned to eliminate duplicates Z: 6 6.721 1.432 0.785 0.831 1.000 0.800 C 0.884 6 residues pruned to eliminate duplicates Z: 6 2.942 1.572 0.610 0.364 0.600 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 14 43.176 2.496 0.730 0.897 1.000 1.000 CA 1.986 14 residues pruned to eliminate duplicates Z: 10 20.545 2.188 1.117 0.590 0.889 0.444 CB 1.527 10 residues pruned to eliminate duplicates Z: 84 56.310 2.293 0.706 0.601 0.892 0.651 CB 1.610 84 residues pruned to eliminate duplicates Z: 8 17.745 2.498 0.541 0.624 1.000 0.857 CB 1.550 8 residues pruned to eliminate duplicates Z: 6 4.820 1.829 0.325 0.454 1.000 0.600 CB 0.932 6 residues pruned to eliminate duplicates Z: 19 56.753 2.506 0.947 0.886 1.000 0.833 CB 1.978 19 residues pruned to eliminate duplicates Z: 21 42.550 2.084 0.963 0.881 1.000 0.700 CB 1.685 21 residues pruned to eliminate duplicates Z: 12 23.601 1.929 0.926 0.889 1.000 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 10 35.099 2.677 0.970 0.566 1.000 0.889 C 2.081 10 residues pruned to eliminate duplicates Z: 7 4.443 2.108 0.461 0.286 0.667 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 19 61.807 2.517 1.143 0.894 1.000 0.889 CB 1.937 19 residues pruned to eliminate duplicates Z: 19 38.355 1.995 0.932 0.932 1.000 1.000 C 1.638 19 residues pruned to eliminate duplicates Z: 15 14.937 1.904 0.628 0.476 1.000 0.571 C 1.320 15 residues pruned to eliminate duplicates Z: 12 16.735 2.399 0.853 0.366 0.818 0.727 CB 1.602 12 residues pruned to eliminate duplicates Z: 30 32.260 2.154 0.844 0.602 0.897 0.655 CB 1.526 30 residues pruned to eliminate duplicates Z: 21 31.769 2.568 1.029 0.270 0.900 0.650 CB 1.967 22 residues pruned to eliminate duplicates Z: 13 18.635 1.996 0.619 0.591 1.000 0.833 CB 1.526 13 residues pruned to eliminate duplicates Z: 26 39.607 2.426 0.943 0.567 0.880 0.480 CB 1.789 26 residues pruned to eliminate duplicates Z: 10 9.117 2.067 1.032 0.223 0.778 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 51 73.829 2.609 1.081 0.645 0.920 0.760 CB 1.825 51 residues pruned to eliminate duplicates Z: 31 47.600 2.501 0.938 0.655 0.933 0.733 CB 1.663 31 residues pruned to eliminate duplicates Z: 43 40.123 2.479 0.895 0.370 0.857 0.619 CB 1.768 43 residues pruned to eliminate duplicates Z: 11 25.281 2.277 1.134 0.534 1.000 0.600 CB 1.591 11 residues pruned to eliminate duplicates Z: 7 13.349 1.855 1.209 0.682 0.833 0.833 C 1.351 7 residues pruned to eliminate duplicates Z: 87 57.372 2.256 0.850 0.593 0.895 0.651 CB 1.515 87 residues pruned to eliminate duplicates Z: 35 32.881 2.122 0.908 0.580 0.882 0.559 CB 1.461 35 residues pruned to eliminate duplicates Z: 7 12.153 1.955 0.491 0.822 1.000 0.500 CA 1.288 7 residues pruned to eliminate duplicates Z: 17 42.054 2.211 0.776 0.943 1.000 1.000 CB 1.856 17 residues pruned to eliminate duplicates Z: 24 21.774 2.274 0.591 0.394 0.870 0.478 CB 1.615 24 residues pruned to eliminate duplicates Z: 20 41.214 2.239 0.951 0.834 0.895 0.895 CB 1.813 20 residues pruned to eliminate duplicates Z: 39 41.345 2.293 0.619 0.598 0.921 0.684 CB 1.786 39 residues pruned to eliminate duplicates Z: 21 36.184 2.110 0.711 0.874 1.000 0.800 CB 1.630 21 residues pruned to eliminate duplicates Z: 17 51.747 2.610 0.981 0.757 1.000 0.875 CB 1.990 17 residues pruned to eliminate duplicates Z: 17 19.689 2.267 0.706 0.419 0.812 0.438 CB 1.704 17 residues pruned to eliminate duplicates Z: 13 23.323 1.954 0.732 0.891 0.917 0.583 CA 1.560 13 residues pruned to eliminate duplicates Z: 83 70.511 2.509 1.028 0.448 0.915 0.646 CB 1.766 82 residues pruned to eliminate duplicates Z: 9 42.105 2.614 1.295 0.846 0.875 0.750 CB 2.108 9 residues pruned to eliminate duplicates Z: 11 12.119 2.161 0.315 0.451 0.900 0.400 CB 1.576 11 residues pruned to eliminate duplicates Z: 9 34.363 2.323 1.258 0.878 0.875 0.875 C 1.921 9 residues pruned to eliminate duplicates Z: 12 28.764 2.336 1.075 0.670 0.818 0.727 CB 1.870 12 residues pruned to eliminate duplicates Z: 8 22.821 2.353 0.525 0.820 1.000 0.714 C 1.821 8 residues pruned to eliminate duplicates Z: 23 29.703 2.414 0.858 0.286 0.955 0.545 CB 1.882 23 residues pruned to eliminate duplicates Z: 9 2.959 1.612 -0.308 0.410 0.875 0.375 O 1.178 Z: 7 11.960 1.843 0.580 0.873 1.000 0.667 CA 1.222 7 residues pruned to eliminate duplicates Z: 22 26.164 2.035 0.756 0.535 1.000 0.714 CB 1.544 22 residues pruned to eliminate duplicates Z: 12 22.831 1.896 1.135 0.653 1.000 1.000 CB 1.474 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 25.217 2.441 1.037 0.364 0.769 0.577 CB 1.497 27 residues pruned to eliminate duplicates Z: 67 61.427 2.509 1.002 0.465 0.894 0.591 CB 1.746 67 residues pruned to eliminate duplicates Z: 70 96.056 2.607 1.294 0.608 0.928 0.696 CB 1.882 70 residues pruned to eliminate duplicates Z: 48 41.264 2.508 0.957 0.305 0.915 0.489 CB 1.667 49 residues pruned to eliminate duplicates 6 -0.195 1.419 0.756 0.339 0.800 0.400 CB-0.052 ? Z: 6 4.057 1.741 0.809 0.471 1.000 0.400 CB 0.594 6 residues pruned to eliminate duplicates Z: 72 88.083 2.630 1.161 0.605 0.901 0.634 CB 1.846 72 residues pruned to eliminate duplicates Z: 44 58.654 2.582 1.233 0.537 0.884 0.628 CB 1.692 44 residues pruned to eliminate duplicates Z: 43 59.625 2.535 1.305 0.528 0.929 0.571 CB 1.649 43 residues pruned to eliminate duplicates Z: 60 74.537 2.610 1.149 0.588 0.898 0.661 CB 1.769 60 residues pruned to eliminate duplicates Z: 45 63.113 2.540 1.277 0.547 0.932 0.705 CB 1.687 45 residues pruned to eliminate duplicates Z: 26 22.624 2.404 0.894 0.335 0.840 0.520 CB 1.417 26 residues pruned to eliminate duplicates Z: 16 12.991 2.303 1.122 0.297 0.733 0.467 CB 1.174 16 residues pruned to eliminate duplicates Z: 22 22.751 2.356 0.926 0.361 0.857 0.429 CB 1.483 22 residues pruned to eliminate duplicates Z: 60 71.212 2.537 1.193 0.545 0.898 0.576 CB 1.775 60 residues pruned to eliminate duplicates Z: 60 64.879 2.540 1.102 0.508 0.898 0.593 CB 1.747 60 residues pruned to eliminate duplicates Z: 57 65.370 2.570 1.082 0.556 0.911 0.589 CB 1.697 57 residues pruned to eliminate duplicates Z: 9 8.979 2.127 0.211 0.520 1.000 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 82 77.140 2.594 1.049 0.507 0.901 0.593 CB 1.778 82 residues pruned to eliminate duplicates Z: 27 33.692 2.521 0.835 0.281 0.923 0.692 CB 1.980 27 residues pruned to eliminate duplicates Z: 24 26.652 2.441 0.734 0.275 0.913 0.478 CB 1.856 24 residues pruned to eliminate duplicates Z: 18 28.732 2.557 0.820 0.377 0.882 0.471 CB 1.935 18 residues pruned to eliminate duplicates Z: 91 69.780 2.520 0.928 0.501 0.889 0.600 CB 1.701 91 residues pruned to eliminate duplicates Z: 23 36.450 2.591 0.859 0.321 1.000 0.409 CB 1.966 23 residues pruned to eliminate duplicates Z: 22 39.397 2.630 1.007 0.297 1.000 0.619 CB 2.045 22 residues pruned to eliminate duplicates Z: 149 100.569 2.499 0.931 0.569 0.912 0.662 CB 1.757 149 residues pruned to eliminate duplicates Z: 24 35.453 2.555 0.810 0.330 0.957 0.652 CB 2.014 24 residues pruned to eliminate duplicates Z: 92 67.504 2.516 0.953 0.481 0.857 0.604 CB 1.712 92 residues pruned to eliminate duplicates Z: 22 32.009 2.516 0.936 0.328 0.952 0.524 CB 1.820 22 residues pruned to eliminate duplicates Z: 64 63.387 2.533 1.129 0.460 0.921 0.619 CB 1.675 64 residues pruned to eliminate duplicates Z: 79 66.993 2.510 1.005 0.493 0.936 0.654 CB 1.622 79 residues pruned to eliminate duplicates Z: 25 31.969 2.440 0.832 0.302 0.958 0.542 CB 1.898 25 residues pruned to eliminate duplicates Z: 104 86.770 2.525 1.096 0.503 0.893 0.563 CB 1.803 104 residues pruned to eliminate duplicates Z: 29 24.441 2.425 0.574 0.264 0.857 0.571 CB 1.849 29 residues pruned to eliminate duplicates Z: 21 30.721 2.637 0.880 0.301 0.850 0.550 CB 2.037 21 residues pruned to eliminate duplicates Z: 66 68.941 2.491 1.059 0.460 0.923 0.600 CB 1.881 66 residues pruned to eliminate duplicates Z: 30 31.990 2.498 0.733 0.377 0.862 0.621 CB 1.815 30 residues pruned to eliminate duplicates Z: 23 30.158 2.528 0.737 0.299 1.000 0.545 CB 1.833 23 residues pruned to eliminate duplicates Z: 25 31.658 2.551 0.833 0.328 0.958 0.625 CB 1.743 25 residues pruned to eliminate duplicates Z: 151 89.348 2.385 1.000 0.515 0.913 0.567 CB 1.651 98 residues pruned to eliminate duplicates Z: 20 39.862 2.199 0.812 0.815 1.000 0.684 CB 1.744 20 residues pruned to eliminate duplicates Z: 54 59.760 2.336 0.994 0.611 0.925 0.717 CB 1.715 54 residues pruned to eliminate duplicates Z: 88 65.757 2.307 0.879 0.568 0.943 0.690 CB 1.616 88 residues pruned to eliminate duplicates Z: 31 48.567 2.325 1.026 0.641 0.933 0.700 CB 1.767 31 residues pruned to eliminate duplicates Z: 47 49.545 2.247 0.880 0.625 0.913 0.630 CB 1.683 47 residues pruned to eliminate duplicates Z: 42 46.935 2.293 0.940 0.630 0.854 0.659 CB 1.709 42 residues pruned to eliminate duplicates Z: 72 60.284 2.246 0.992 0.590 0.915 0.662 CB 1.601 72 residues pruned to eliminate duplicates Z: 42 56.132 2.310 1.029 0.659 0.927 0.634 CB 1.741 42 residues pruned to eliminate duplicates Z: 75 66.382 2.316 0.925 0.596 0.946 0.716 CB 1.670 75 residues pruned to eliminate duplicates Z: 98 69.615 2.377 0.816 0.602 0.897 0.670 CB 1.657 98 residues pruned to eliminate duplicates Z: 86 60.827 2.298 0.770 0.580 0.894 0.600 CB 1.680 86 residues pruned to eliminate duplicates Z: 87 62.738 2.218 0.897 0.571 0.907 0.628 CB 1.656 87 residues pruned to eliminate duplicates Z: 55 54.146 2.206 0.858 0.622 0.981 0.704 CB 1.633 55 residues pruned to eliminate duplicates Z: 33 48.579 2.142 1.135 0.686 0.969 0.625 CB 1.635 33 residues pruned to eliminate duplicates Z: 110 79.155 2.366 0.900 0.575 0.917 0.661 CB 1.711 110 residues pruned to eliminate duplicates Z: 85 65.995 2.319 0.884 0.592 0.905 0.595 CB 1.668 85 residues pruned to eliminate duplicates Z: 32 47.435 2.274 1.199 0.592 0.935 0.548 CB 1.669 32 residues pruned to eliminate duplicates Z: 43 52.024 2.280 0.994 0.637 0.929 0.667 CB 1.673 43 residues pruned to eliminate duplicates Z: 44 49.109 2.235 1.017 0.675 0.884 0.651 CB 1.599 44 residues pruned to eliminate duplicates Z: 75 65.633 2.294 0.956 0.628 0.905 0.635 CB 1.666 75 residues pruned to eliminate duplicates Z: 87 63.638 2.320 0.819 0.566 0.919 0.663 CB 1.660 87 residues pruned to eliminate duplicates Z: 36 34.405 2.191 0.792 0.531 0.857 0.686 CB 1.676 36 residues pruned to eliminate duplicates Z: 70 50.681 2.310 0.813 0.512 0.870 0.638 CB 1.656 70 residues pruned to eliminate duplicates Z: 86 70.624 2.274 0.987 0.598 0.941 0.600 CB 1.640 86 residues pruned to eliminate duplicates Z: 85 62.246 2.265 0.897 0.560 0.905 0.595 CB 1.648 85 residues pruned to eliminate duplicates Z: 55 51.327 2.207 0.898 0.647 0.926 0.704 CB 1.569 55 residues pruned to eliminate duplicates Z: 42 51.434 2.299 0.836 0.683 0.951 0.756 CB 1.691 42 residues pruned to eliminate duplicates Z: 39 42.329 2.345 0.954 0.532 0.895 0.632 CB 1.622 39 residues pruned to eliminate duplicates Z: 101 68.163 2.278 0.825 0.563 0.930 0.660 CB 1.658 101 residues pruned to eliminate duplicates Z: 12 25.455 2.353 1.277 0.411 0.909 0.727 CB 1.729 12 residues pruned to eliminate duplicates Z: 87 62.478 2.264 0.787 0.578 0.942 0.640 CB 1.640 87 residues pruned to eliminate duplicates Z: 59 48.528 2.188 0.919 0.571 0.897 0.724 CB 1.581 59 residues pruned to eliminate duplicates Z: 68 52.823 2.348 0.748 0.510 0.955 0.582 CB 1.630 68 residues pruned to eliminate duplicates Z: 35 27.853 2.129 0.802 0.485 0.882 0.559 CB 1.433 35 residues pruned to eliminate duplicates Z: 59 52.593 2.322 0.835 0.591 0.914 0.690 CB 1.626 59 residues pruned to eliminate duplicates Z: 87 62.662 2.278 0.857 0.594 0.895 0.628 CB 1.631 87 residues pruned to eliminate duplicates Z: 20 22.163 2.113 0.523 0.625 0.895 0.632 CB 1.570 20 residues pruned to eliminate duplicates Z: 63 57.371 2.212 0.980 0.589 0.935 0.661 CB 1.633 63 residues pruned to eliminate duplicates Z: 40 24.838 2.112 0.730 0.385 0.872 0.538 CB 1.412 40 residues pruned to eliminate duplicates Z: 67 64.133 2.253 1.043 0.641 0.924 0.758 CB 1.626 67 residues pruned to eliminate duplicates Z: 29 29.782 2.307 0.635 0.573 0.893 0.571 CB 1.557 29 residues pruned to eliminate duplicates Z: 68 52.152 2.309 0.847 0.521 0.910 0.537 CB 1.608 68 residues pruned to eliminate duplicates Z: 68 56.446 2.362 0.819 0.566 0.910 0.582 CB 1.654 68 residues pruned to eliminate duplicates Z: 68 57.237 2.328 0.948 0.528 0.910 0.657 CB 1.648 68 residues pruned to eliminate duplicates Z: 56 47.436 2.293 0.854 0.555 0.873 0.600 CB 1.634 56 residues pruned to eliminate duplicates Z: 57 49.252 2.295 0.807 0.603 0.893 0.643 CB 1.612 57 residues pruned to eliminate duplicates Z: 87 70.534 2.282 0.937 0.616 0.942 0.721 CB 1.637 87 residues pruned to eliminate duplicates Z: 45 44.613 2.352 0.925 0.542 0.864 0.614 CB 1.651 45 residues pruned to eliminate duplicates Z: 47 38.502 2.333 0.735 0.527 0.848 0.630 CB 1.611 47 residues pruned to eliminate duplicates Z: 45 44.613 2.376 0.812 0.539 0.909 0.659 CB 1.654 45 residues pruned to eliminate duplicates Z: 31 33.882 2.227 0.858 0.617 0.867 0.533 CB 1.545 31 residues pruned to eliminate duplicates Z: 44 44.790 2.301 0.730 0.618 0.930 0.698 CB 1.650 44 residues pruned to eliminate duplicates Z: 57 53.651 2.280 0.982 0.545 0.929 0.661 CB 1.635 57 residues pruned to eliminate duplicates Z: 58 53.300 2.270 0.821 0.570 0.982 0.596 CB 1.624 58 residues pruned to eliminate duplicates Z: 56 51.612 2.292 0.959 0.563 0.891 0.636 CB 1.637 56 residues pruned to eliminate duplicates Z: 43 51.536 2.398 1.003 0.577 0.905 0.619 CB 1.700 43 residues pruned to eliminate duplicates Z: 42 45.280 2.288 0.877 0.510 0.927 0.512 CB 1.759 42 residues pruned to eliminate duplicates Z: 44 44.425 2.334 0.880 0.565 0.884 0.628 CB 1.641 44 residues pruned to eliminate duplicates Z: 33 41.186 2.301 0.975 0.572 0.906 0.625 CB 1.650 33 residues pruned to eliminate duplicates Z: 66 55.142 2.345 0.857 0.548 0.892 0.646 CB 1.679 66 residues pruned to eliminate duplicates Z: 88 64.088 2.290 0.814 0.598 0.908 0.690 CB 1.659 88 residues pruned to eliminate duplicates Z: 129 86.111 2.421 0.958 0.524 0.930 0.594 CB 1.686 129 residues pruned to eliminate duplicates Z: 29 31.944 2.271 0.674 0.593 0.857 0.607 CB 1.694 29 residues pruned to eliminate duplicates Z: 45 46.930 2.369 0.831 0.570 0.864 0.591 CB 1.766 45 residues pruned to eliminate duplicates Z: 31 28.765 2.185 0.679 0.553 0.833 0.600 CB 1.631 31 residues pruned to eliminate duplicates Z: 110 74.372 2.349 0.804 0.593 0.917 0.688 CB 1.676 110 residues pruned to eliminate duplicates Z: 45 42.495 2.286 0.891 0.552 0.864 0.682 CB 1.632 45 residues pruned to eliminate duplicates Z: 44 46.284 2.316 0.884 0.591 0.907 0.674 CB 1.635 44 residues pruned to eliminate duplicates Z: 35 30.666 2.177 0.801 0.494 0.912 0.529 CB 1.479 35 residues pruned to eliminate duplicates Z: 22 30.892 2.291 0.763 0.569 0.952 0.810 CB 1.638 22 residues pruned to eliminate duplicates Z: 46 46.456 2.291 0.878 0.518 0.911 0.533 CB 1.735 46 residues pruned to eliminate duplicates Z: 88 68.755 2.244 0.956 0.603 0.931 0.632 CB 1.635 88 residues pruned to eliminate duplicates Z: 90 65.785 2.306 0.918 0.589 0.888 0.685 CB 1.630 90 residues pruned to eliminate duplicates Z: 47 51.626 2.292 1.024 0.546 0.870 0.674 CB 1.804 47 residues pruned to eliminate duplicates Z: 29 36.124 2.330 0.704 0.587 0.893 0.643 CB 1.772 29 residues pruned to eliminate duplicates Z: 42 51.705 2.364 0.966 0.579 0.951 0.707 CB 1.693 42 residues pruned to eliminate duplicates Z: 29 38.152 2.266 1.055 0.562 0.857 0.679 CB 1.702 29 residues pruned to eliminate duplicates Z: 87 70.034 2.269 1.007 0.599 0.907 0.663 CB 1.663 87 residues pruned to eliminate duplicates Z: 57 56.148 2.264 0.900 0.605 0.946 0.679 CB 1.668 57 residues pruned to eliminate duplicates Z: 11 23.536 2.229 1.049 0.450 0.900 0.300 CB 1.905 11 residues pruned to eliminate duplicates Z: 52 59.492 2.461 0.915 0.591 0.922 0.608 CB 1.759 52 residues pruned to eliminate duplicates Z: 43 45.244 2.341 0.988 0.553 0.857 0.619 CB 1.661 43 residues pruned to eliminate duplicates Z: 68 68.943 2.438 0.870 0.602 0.910 0.672 CB 1.841 68 residues pruned to eliminate duplicates Z: 108 77.243 2.294 0.935 0.601 0.925 0.682 CB 1.652 108 residues pruned to eliminate duplicates Z: 22 37.439 2.332 1.190 0.633 0.810 0.476 CB 1.744 22 residues pruned to eliminate duplicates Z: 12 24.114 2.563 0.990 0.654 0.636 0.545 CB 1.942 12 residues pruned to eliminate duplicates Z: 38 50.161 2.388 0.917 0.646 0.892 0.703 CB 1.763 38 residues pruned to eliminate duplicates Z: 11 34.381 2.688 0.945 0.815 0.800 0.600 CB 1.977 11 residues pruned to eliminate duplicates Z: 28 72.317 2.710 0.997 0.735 0.926 0.852 C 2.249 28 residues pruned to eliminate duplicates Z: 30 61.774 2.663 1.028 0.675 0.897 0.621 CB 2.017 30 residues pruned to eliminate duplicates Z: 100 73.366 2.292 0.958 0.602 0.899 0.646 CB 1.658 100 residues pruned to eliminate duplicates Z: 11 44.428 2.733 1.105 0.830 0.900 0.800 CB 2.041 11 residues pruned to eliminate duplicates Z: 105 70.097 2.293 0.903 0.594 0.875 0.702 CB 1.646 105 residues pruned to eliminate duplicates Z: 28 24.641 2.229 0.754 0.479 0.815 0.481 CB 1.521 28 residues pruned to eliminate duplicates Z: 22 34.951 2.317 1.176 0.603 0.810 0.429 CB 1.695 22 residues pruned to eliminate duplicates Z: 70 73.464 2.472 1.053 0.607 0.870 0.638 CB 1.809 70 residues pruned to eliminate duplicates Z: 50 72.686 2.573 1.108 0.625 0.878 0.612 CB 1.940 50 residues pruned to eliminate duplicates Z: 58 86.568 2.685 1.096 0.694 0.895 0.632 CB 1.908 58 residues pruned to eliminate duplicates Z: 18 54.288 2.701 0.919 0.777 0.941 0.882 CB 2.113 18 residues pruned to eliminate duplicates Z: 139 108.264 2.447 1.089 0.643 0.899 0.681 CB 1.755 139 residues pruned to eliminate duplicates Z: 18 58.881 2.766 0.951 0.744 0.941 0.824 CB 2.260 18 residues pruned to eliminate duplicates Z: 30 64.502 2.646 1.085 0.687 0.897 0.690 CB 2.041 30 residues pruned to eliminate duplicates Z: 17 62.916 2.750 1.032 0.855 0.938 0.875 CB 2.216 17 residues pruned to eliminate duplicates Z: 20 45.370 2.499 0.997 0.701 0.895 0.789 CB 1.941 20 residues pruned to eliminate duplicates Z: 22 38.820 2.644 0.871 0.599 0.810 0.714 CB 1.925 22 residues pruned to eliminate duplicates Z: 29 56.313 2.661 1.033 0.626 0.857 0.571 CB 2.040 29 residues pruned to eliminate duplicates Z: 59 82.177 2.672 1.148 0.598 0.914 0.724 CB 1.874 59 residues pruned to eliminate duplicates Z: 29 56.750 2.644 0.964 0.713 0.857 0.679 CB 1.987 29 residues pruned to eliminate duplicates Z: 29 53.228 2.683 0.906 0.710 0.821 0.679 CB 1.979 29 residues pruned to eliminate duplicates Z: 48 83.045 2.659 1.101 0.706 0.979 0.745 CB 1.837 48 residues pruned to eliminate duplicates Z: 17 61.269 2.786 0.858 0.849 1.000 0.875 CB 2.193 17 residues pruned to eliminate duplicates Z: 42 56.267 2.529 0.901 0.617 0.854 0.634 CB 1.917 42 residues pruned to eliminate duplicates Z: 58 82.303 2.642 1.162 0.605 0.930 0.649 CB 1.858 58 residues pruned to eliminate duplicates Z: 60 82.024 2.615 1.184 0.594 0.932 0.661 CB 1.834 60 residues pruned to eliminate duplicates Z: 44 60.146 2.491 1.306 0.524 0.907 0.605 CB 1.720 44 residues pruned to eliminate duplicates Z: 65 70.434 2.585 1.124 0.447 0.922 0.703 CB 1.837 65 residues pruned to eliminate duplicates Z: 17 91.117 2.784 1.620 0.954 1.000 0.938 CB 2.148 17 residues pruned to eliminate duplicates Z: 77 78.179 2.572 1.108 0.473 0.934 0.566 CB 1.819 77 residues pruned to eliminate duplicates Z: 50 47.517 2.389 1.167 0.451 0.878 0.571 CB 1.571 50 residues pruned to eliminate duplicates Z: 43 64.154 2.521 1.348 0.556 0.929 0.595 CB 1.706 43 residues pruned to eliminate duplicates Z: 64 71.741 2.573 1.266 0.487 0.921 0.619 CB 1.706 65 residues pruned to eliminate duplicates Z: 18 78.984 2.644 1.583 0.943 1.000 0.882 CB 1.944 18 residues pruned to eliminate duplicates Z: 66 69.435 2.567 1.156 0.448 0.923 0.677 CB 1.778 66 residues pruned to eliminate duplicates Z: 48 52.652 2.473 1.257 0.515 0.872 0.617 CB 1.554 48 residues pruned to eliminate duplicates Z: 59 85.988 2.590 1.321 0.606 0.914 0.638 CB 1.859 59 residues pruned to eliminate duplicates Z: 45 53.780 2.494 1.236 0.498 0.886 0.545 CB 1.643 45 residues pruned to eliminate duplicates Z: 31 64.776 2.590 1.356 0.657 0.967 0.567 CB 1.732 31 residues pruned to eliminate duplicates Z: 51 66.215 2.486 1.144 0.598 0.840 0.620 CB 1.904 51 residues pruned to eliminate duplicates Z: 58 86.542 2.573 1.311 0.602 0.930 0.632 CB 1.881 58 residues pruned to eliminate duplicates Z: 67 72.339 2.538 1.234 0.444 0.939 0.652 CB 1.770 65 residues pruned to eliminate duplicates Z: 20 75.083 2.685 1.562 0.829 0.947 0.421 CB 1.988 20 residues pruned to eliminate duplicates Z: 22 64.451 2.637 1.502 0.716 0.905 0.857 CB 1.938 22 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 176 CC for partial structure against native data = 38.68 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.619, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.730, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.891, Connect. = 0.825 for dens.mod. cycle 3 = 0.300, Contrast = 0.924, Connect. = 0.831 for dens.mod. cycle 4 = 0.300, Contrast = 0.952, Connect. = 0.835 for dens.mod. cycle 5 = 0.300, Contrast = 0.966, Connect. = 0.837 for dens.mod. cycle 6 = 0.300, Contrast = 0.979, Connect. = 0.839 for dens.mod. cycle 7 = 0.300, Contrast = 0.986, Connect. = 0.840 for dens.mod. cycle 8 = 0.300, Contrast = 0.993, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 0.995, Connect. = 0.841 for dens.mod. cycle 10 TimeTaking 106.77