++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:13 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: ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.ins Phases from ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.phi Native data from ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.hkl Listing output to ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.lst Phases output to ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.phs Poly-Ala trace output to ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 30388 Reflections read from file ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.phi 30388 Reflections read from file ./2nyh-1.7-parrot-hancs/2nyh-1.7-parrot-hancs.hkl 30388 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by -0.000039h^2 +0.000105k^2 -0.000054l^2 +0.000000kl +0.000000hl +0.000000hk 389 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 256 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.675 = 0.300, Contrast = 0.315, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.377, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.439, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.480, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.493, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.503, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.517, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.523, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2378 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 10.844 1.700 0.775 0.608 0.929 0.357 CB 0.933 B: 7 6.609 1.622 0.566 0.574 1.000 0.500 CB 0.989 8 residues pruned to eliminate duplicates C: 7 12.514 1.783 0.736 0.844 1.000 0.667 C 1.228 D: 16 9.482 1.716 0.438 0.640 0.800 0.667 CB 1.088 15 residues pruned to eliminate duplicates E: 11 4.039 1.735 0.122 0.270 0.900 0.600 CB 0.947 F: 11 9.580 1.699 0.432 0.563 0.900 0.700 CB 1.301 G: 8 8.607 1.640 0.625 0.829 0.714 0.286 CA 1.286 H: 14 6.632 1.602 0.125 0.421 0.923 0.385 CB 1.201 12 residues pruned to eliminate duplicates I: 11 15.473 1.597 0.655 0.913 1.000 1.000 C 1.310 8 residues pruned to eliminate duplicates J: 11 9.892 1.834 0.398 0.811 1.000 0.600 CB 0.930 K: 6 5.595 1.717 0.381 0.667 1.000 0.800 CB 0.904 6 residues pruned to eliminate duplicates L: 6 5.482 1.657 0.273 0.711 1.000 0.800 C 0.960 6 residues pruned to eliminate duplicates M: 7 12.053 1.816 0.541 0.879 1.000 0.833 C 1.275 7 residues pruned to eliminate duplicates N: 7 8.488 1.734 0.281 0.734 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates O: 15 15.071 1.760 0.482 0.767 1.000 0.714 CB 1.219 11 residues pruned to eliminate duplicates P: 16 9.926 1.677 0.598 0.532 0.867 0.800 CB 1.070 13 residues pruned to eliminate duplicates Q: 9 11.940 1.644 0.722 0.856 0.875 0.875 CA 1.256 9 residues pruned to eliminate duplicates R: 13 10.390 1.716 0.385 0.731 1.000 0.750 CB 1.025 13 residues pruned to eliminate duplicates S: 10 7.781 1.553 0.770 0.525 0.889 0.778 CB 1.035 T: 13 4.819 1.431 0.621 0.276 0.750 0.250 CB 1.031 6 residues pruned to eliminate duplicates 7 1.731 1.417 -0.075 0.383 0.833 0.333 C 0.733 ? U: 7 14.023 1.666 1.411 0.869 1.000 1.000 CA 1.041 7 residues pruned to eliminate duplicates V: 8 6.461 1.640 0.270 0.742 1.000 0.857 CB 0.943 7 residues pruned to eliminate duplicates W: 12 7.702 1.590 0.745 0.414 0.818 0.545 CB 1.120 X: 11 11.568 1.471 0.746 0.808 0.900 0.700 CA 1.211 11 residues pruned to eliminate duplicates Y: 11 8.068 1.522 0.628 0.778 0.900 0.700 CB 0.895 Z: 16 11.580 1.551 0.627 0.853 1.000 0.800 CB 0.876 11 residues pruned to eliminate duplicates Z: 14 15.243 1.702 0.425 0.901 1.000 1.000 CB 1.245 15 residues pruned to eliminate duplicates Z: 11 8.276 1.585 0.588 0.728 0.900 0.600 CB 0.941 8 residues pruned to eliminate duplicates Z: 12 8.883 1.761 0.325 0.474 1.000 0.364 CB 1.179 Z: 6 3.141 1.383 0.844 0.599 1.000 1.000 CB 0.501 Z: 10 11.650 1.510 0.729 0.880 1.000 0.889 CA 1.078 10 residues pruned to eliminate duplicates Z: 14 10.606 1.539 0.548 0.875 1.000 0.923 CB 0.898 15 residues pruned to eliminate duplicates Z: 21 12.829 1.712 0.573 0.564 0.950 0.600 CB 1.053 21 residues pruned to eliminate duplicates Z: 15 7.981 1.719 0.264 0.442 0.929 0.571 CB 1.122 11 residues pruned to eliminate duplicates Z: 7 5.236 1.629 0.100 0.785 1.000 0.833 CB 0.929 7 residues pruned to eliminate duplicates Z: 13 8.196 1.661 0.690 0.427 0.750 0.583 CA 1.213 12 residues pruned to eliminate duplicates Z: 6 3.481 1.317 0.565 0.490 0.800 0.800 C 0.954 Z: 7 7.802 1.736 0.361 0.871 0.833 0.833 CB 1.180 7 residues pruned to eliminate duplicates Z: 8 5.921 1.591 0.734 0.521 1.000 0.429 CA 0.795 Z: 21 20.045 1.572 1.101 0.633 0.950 0.650 CA 1.260 10 residues pruned to eliminate duplicates Z: 12 9.775 1.740 0.368 0.876 1.000 0.909 CB 0.900 12 residues pruned to eliminate duplicates Z: 8 4.544 1.558 0.355 0.357 1.000 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 11 11.135 1.582 0.842 0.752 0.900 0.400 CA 1.073 11 residues pruned to eliminate duplicates Z: 14 8.575 1.580 0.393 0.575 0.923 0.692 CB 1.089 14 residues pruned to eliminate duplicates Z: 9 6.393 1.693 0.216 0.521 0.875 0.750 CA 1.229 9 residues pruned to eliminate duplicates Z: 25 11.494 1.687 0.524 0.624 0.792 0.542 CB 1.025 29 residues pruned to eliminate duplicates Z: 13 7.497 1.443 0.490 0.832 0.833 0.667 CB 0.907 13 residues pruned to eliminate duplicates Z: 6 4.956 1.374 1.060 0.629 1.000 0.600 CB 0.694 Z: 11 7.520 1.872 -0.126 0.862 1.000 0.800 CB 1.067 11 residues pruned to eliminate duplicates Z: 15 7.932 1.506 0.417 0.572 0.929 0.571 CA 0.998 5 residues pruned to eliminate duplicates Z: 10 6.561 1.470 0.717 0.855 0.667 0.333 CB 0.960 10 residues pruned to eliminate duplicates Z: 8 3.434 1.300 0.417 0.427 0.857 0.429 C 0.887 8 residues pruned to eliminate duplicates Z: 10 13.222 1.545 0.908 0.914 1.000 0.889 C 1.057 11 residues pruned to eliminate duplicates Z: 6 8.789 1.853 0.368 0.762 1.000 0.800 N 1.229 6 residues pruned to eliminate duplicates Z: 18 6.521 1.598 0.246 0.472 0.765 0.471 CB 1.068 18 residues pruned to eliminate duplicates Z: 9 4.389 1.545 0.060 0.431 0.875 0.500 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 3.751 1.384 -0.003 0.682 1.000 0.600 O 1.029 Z: 8 3.445 1.319 0.569 0.326 0.857 0.429 CB 0.889 Z: 13 9.572 1.455 0.678 0.802 0.917 0.750 CB 0.949 13 residues pruned to eliminate duplicates Z: 9 9.708 1.583 0.528 0.712 1.000 1.000 C 1.170 9 residues pruned to eliminate duplicates 6 1.807 1.258 0.182 0.547 0.600 0.600 N 0.865 ? Z: 6 2.208 1.262 -0.245 0.547 1.000 0.400 O 0.990 Z: 6 3.508 1.483 0.400 0.767 1.000 0.800 CA 0.596 6 residues pruned to eliminate duplicates Z: 9 11.124 1.768 0.427 0.804 1.000 0.750 CB 1.196 9 residues pruned to eliminate duplicates Z: 12 2.261 1.631 0.322 0.152 0.727 0.273 CB 0.666 12 residues pruned to eliminate duplicates Z: 9 8.378 1.670 0.654 0.909 1.000 0.875 CB 0.761 9 residues pruned to eliminate duplicates Z: 6 7.925 1.750 0.788 0.822 1.000 1.000 CB 0.857 6 residues pruned to eliminate duplicates Z: 7 2.998 1.285 0.567 0.249 0.833 0.333 CA 0.974 Z: 11 10.071 1.398 0.698 0.873 1.000 0.700 CB 0.977 9 residues pruned to eliminate duplicates Z: 9 6.924 1.528 0.254 0.806 1.000 0.750 CA 0.979 9 residues pruned to eliminate duplicates Z: 10 8.761 1.637 0.333 0.918 1.000 0.889 CB 0.943 10 residues pruned to eliminate duplicates Z: 13 12.569 1.637 0.498 0.893 1.000 1.000 CB 1.063 13 residues pruned to eliminate duplicates Z: 9 8.163 1.385 0.700 0.829 1.000 0.875 CA 0.923 9 residues pruned to eliminate duplicates Z: 6 6.171 1.572 0.429 0.879 1.000 1.000 CB 0.890 6 residues pruned to eliminate duplicates Z: 8 4.983 1.490 0.381 0.517 0.857 0.286 CA 1.050 Z: 18 10.582 1.554 0.562 0.470 0.824 0.529 C 1.323 19 residues pruned to eliminate duplicates Z: 6 4.114 1.514 0.280 0.821 0.800 0.600 CA 0.898 5 residues pruned to eliminate duplicates Z: 7 11.018 1.875 0.588 0.817 1.000 1.000 C 1.147 6 residues pruned to eliminate duplicates Z: 14 9.674 1.718 0.445 0.817 0.923 0.692 CB 0.889 14 residues pruned to eliminate duplicates Z: 7 9.815 1.510 0.871 0.889 1.000 0.500 CB 1.021 Z: 7 4.932 1.425 0.617 0.477 1.000 0.500 CB 0.895 6 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 16 B: 16 C: 7 D: 17 E: 58 F: 21 G: 8 H: 7 I: 14 CC for partial structure against native data = 24.29 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.411, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.770 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1965 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 37.059 2.224 0.739 0.819 1.000 0.800 CB 1.623 B: 34 41.013 2.263 0.857 0.641 0.909 0.758 CB 1.637 C: 42 39.714 2.265 0.796 0.612 0.878 0.683 CB 1.561 33 residues pruned to eliminate duplicates D: 21 36.368 2.236 0.748 0.836 0.950 0.850 CB 1.639 21 residues pruned to eliminate duplicates E: 15 37.405 2.405 0.899 0.798 1.000 0.643 CB 1.687 F: 9 18.677 2.162 0.473 0.891 1.000 0.625 CB 1.491 G: 8 21.073 2.171 0.572 0.906 1.000 0.857 CB 1.660 9 residues pruned to eliminate duplicates H: 21 32.251 2.242 0.310 0.862 1.000 0.850 CA 1.803 I: 38 45.307 2.214 0.732 0.697 0.946 0.730 CB 1.715 21 residues pruned to eliminate duplicates J: 9 16.732 1.925 0.910 0.727 0.875 0.500 CB 1.498 9 residues pruned to eliminate duplicates K: 56 41.372 2.192 0.726 0.536 0.909 0.582 CB 1.566 21 residues pruned to eliminate duplicates L: 20 37.322 2.252 0.499 0.842 1.000 0.789 CB 1.889 21 residues pruned to eliminate duplicates M: 37 42.666 2.232 0.659 0.695 0.944 0.722 CB 1.701 36 residues pruned to eliminate duplicates N: 16 27.028 2.221 0.656 0.787 0.933 0.667 CB 1.580 16 residues pruned to eliminate duplicates O: 18 35.310 2.126 0.807 0.899 0.941 0.941 CB 1.693 18 residues pruned to eliminate duplicates P: 20 39.762 2.303 0.737 0.838 1.000 0.737 CB 1.704 20 residues pruned to eliminate duplicates Q: 9 20.761 2.188 0.612 0.889 1.000 0.750 CB 1.499 9 residues pruned to eliminate duplicates R: 41 42.259 2.288 0.838 0.618 0.900 0.600 CB 1.578 42 residues pruned to eliminate duplicates S: 21 34.712 2.172 0.580 0.784 1.000 0.700 CB 1.761 22 residues pruned to eliminate duplicates T: 20 39.386 2.298 0.555 0.832 1.000 0.842 CA 1.898 20 residues pruned to eliminate duplicates U: 21 39.872 2.218 0.829 0.861 1.000 0.750 CB 1.615 21 residues pruned to eliminate duplicates V: 32 44.016 2.295 0.988 0.641 0.903 0.742 CB 1.682 32 residues pruned to eliminate duplicates W: 9 14.810 1.863 0.545 0.860 1.000 0.750 CB 1.337 8 residues pruned to eliminate duplicates X: 61 48.283 2.169 0.690 0.668 0.917 0.650 CB 1.588 53 residues pruned to eliminate duplicates Y: 21 33.955 2.240 0.438 0.813 1.000 0.900 CB 1.796 20 residues pruned to eliminate duplicates Z: 18 26.168 2.216 0.547 0.792 1.000 0.706 CB 1.434 18 residues pruned to eliminate duplicates Z: 25 26.224 2.194 0.657 0.577 0.917 0.750 CB 1.490 25 residues pruned to eliminate duplicates Z: 21 38.897 2.235 0.662 0.855 1.000 0.650 CB 1.728 21 residues pruned to eliminate duplicates Z: 21 43.453 2.205 1.013 0.851 1.000 0.650 CB 1.620 21 residues pruned to eliminate duplicates Z: 17 22.215 2.171 0.849 0.739 0.875 0.750 CB 1.276 17 residues pruned to eliminate duplicates Z: 44 40.821 2.225 0.783 0.593 0.930 0.698 CB 1.544 45 residues pruned to eliminate duplicates Z: 17 21.462 2.086 0.766 0.642 0.938 0.750 CB 1.361 17 residues pruned to eliminate duplicates Z: 43 43.045 2.247 0.813 0.611 0.929 0.690 CB 1.580 43 residues pruned to eliminate duplicates Z: 35 37.429 2.182 0.864 0.641 0.853 0.618 CA 1.621 91 residues pruned to eliminate duplicates Z: 20 35.800 2.344 0.553 0.860 0.895 0.579 CB 1.854 20 residues pruned to eliminate duplicates Z: 37 38.162 2.216 0.608 0.682 0.889 0.750 CB 1.699 37 residues pruned to eliminate duplicates Z: 17 25.012 2.276 0.531 0.757 0.938 0.812 CB 1.522 17 residues pruned to eliminate duplicates Z: 14 26.653 2.339 0.520 0.832 0.923 0.615 CB 1.692 14 residues pruned to eliminate duplicates Z: 21 37.050 2.200 0.543 0.849 1.000 0.700 CB 1.809 21 residues pruned to eliminate duplicates Z: 16 29.539 2.131 0.923 0.789 1.000 0.733 CB 1.444 16 residues pruned to eliminate duplicates Z: 46 44.971 2.140 0.774 0.649 0.978 0.644 CB 1.571 Z: 9 19.958 1.955 1.054 0.777 0.875 0.625 C 1.572 9 residues pruned to eliminate duplicates Z: 19 49.667 2.364 0.972 0.866 1.000 0.778 CA 1.838 19 residues pruned to eliminate duplicates Z: 21 38.439 2.259 0.609 0.813 1.000 0.750 CA 1.801 21 residues pruned to eliminate duplicates Z: 20 37.389 2.300 0.429 0.870 1.000 0.895 CA 1.905 20 residues pruned to eliminate duplicates Z: 21 34.178 2.211 0.538 0.802 1.000 0.650 CA 1.725 21 residues pruned to eliminate duplicates Z: 9 11.045 2.092 0.254 0.543 1.000 0.625 CB 1.428 Z: 9 19.354 2.078 0.710 0.901 1.000 0.750 CA 1.374 8 residues pruned to eliminate duplicates Z: 9 18.394 1.966 0.856 0.883 0.875 0.750 CB 1.473 9 residues pruned to eliminate duplicates Z: 22 27.362 2.095 0.311 0.847 1.000 0.810 CA 1.614 22 residues pruned to eliminate duplicates Z: 20 38.296 2.271 0.656 0.845 0.947 0.789 CB 1.833 21 residues pruned to eliminate duplicates Z: 16 33.404 2.199 0.829 0.840 1.000 0.867 CB 1.600 16 residues pruned to eliminate duplicates Z: 33 41.418 2.287 0.914 0.617 0.938 0.719 CB 1.597 33 residues pruned to eliminate duplicates Z: 48 43.558 2.214 0.656 0.597 0.979 0.660 CB 1.615 36 residues pruned to eliminate duplicates Z: 20 35.714 2.299 0.417 0.832 1.000 0.737 CB 1.888 20 residues pruned to eliminate duplicates Z: 17 22.982 2.147 0.626 0.781 1.000 0.688 CB 1.285 17 residues pruned to eliminate duplicates Z: 33 38.910 2.264 0.774 0.674 0.906 0.688 CB 1.610 33 residues pruned to eliminate duplicates Z: 15 21.012 2.330 0.373 0.827 0.929 0.857 CB 1.425 15 residues pruned to eliminate duplicates Z: 48 42.636 2.154 0.659 0.593 0.957 0.574 CB 1.663 50 residues pruned to eliminate duplicates Z: 7 14.043 2.239 0.483 0.860 1.000 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 21 41.833 2.236 0.956 0.837 1.000 0.750 CB 1.600 21 residues pruned to eliminate duplicates Z: 19 42.972 2.191 1.002 0.838 1.000 0.667 CB 1.726 19 residues pruned to eliminate duplicates Z: 35 32.656 2.205 0.730 0.595 0.912 0.618 CB 1.472 35 residues pruned to eliminate duplicates Z: 50 43.532 2.201 0.737 0.527 0.959 0.551 CB 1.652 57 residues pruned to eliminate duplicates Z: 17 21.727 2.232 0.406 0.811 0.938 0.688 CB 1.408 17 residues pruned to eliminate duplicates Z: 18 28.988 2.075 0.729 0.916 0.941 0.941 CA 1.471 18 residues pruned to eliminate duplicates Z: 21 38.091 2.218 0.826 0.867 0.900 0.600 CB 1.710 21 residues pruned to eliminate duplicates Z: 9 22.760 2.123 0.832 0.834 1.000 0.750 CA 1.551 9 residues pruned to eliminate duplicates Z: 21 33.763 2.238 0.558 0.852 0.900 0.800 CB 1.779 21 residues pruned to eliminate duplicates Z: 33 34.668 2.311 0.687 0.620 0.906 0.656 CB 1.549 33 residues pruned to eliminate duplicates Z: 18 18.919 2.042 0.879 0.764 0.882 0.412 CB 1.072 18 residues pruned to eliminate duplicates Z: 18 18.145 2.075 0.595 0.733 0.882 0.706 CB 1.222 18 residues pruned to eliminate duplicates Z: 8 14.465 2.148 0.594 0.880 1.000 0.714 CA 1.157 8 residues pruned to eliminate duplicates Z: 43 54.300 2.238 0.828 0.677 1.000 0.619 CB 1.740 39 residues pruned to eliminate duplicates Z: 6 12.544 1.904 0.623 0.862 1.000 0.600 CB 1.333 6 residues pruned to eliminate duplicates Z: 46 37.844 2.175 0.816 0.571 0.889 0.667 CB 1.501 46 residues pruned to eliminate duplicates Z: 12 5.876 2.110 0.112 0.344 0.818 0.364 CB 1.093 10 residues pruned to eliminate duplicates Z: 10 16.296 1.932 0.622 0.845 0.889 0.667 CA 1.450 10 residues pruned to eliminate duplicates Z: 6 10.937 2.053 0.378 0.713 1.000 0.200 CB 1.425 6 residues pruned to eliminate duplicates Z: 20 44.318 2.268 0.983 0.862 1.000 0.526 CB 1.660 20 residues pruned to eliminate duplicates Z: 37 39.787 2.074 0.836 0.693 0.917 0.722 CB 1.593 33 residues pruned to eliminate duplicates Z: 54 34.101 2.244 0.607 0.438 0.906 0.566 CB 1.530 46 residues pruned to eliminate duplicates Z: 38 39.269 2.167 0.611 0.673 0.919 0.703 CB 1.716 38 residues pruned to eliminate duplicates Z: 20 16.029 2.001 0.673 0.527 0.895 0.579 CB 1.195 18 residues pruned to eliminate duplicates Z: 17 26.084 2.314 0.556 0.749 0.938 0.750 CB 1.547 17 residues pruned to eliminate duplicates Z: 21 35.243 2.228 0.514 0.847 1.000 0.750 CB 1.734 21 residues pruned to eliminate duplicates Z: 76 55.062 2.182 0.866 0.611 0.907 0.640 CB 1.550 76 residues pruned to eliminate duplicates Z: 21 37.304 2.189 0.845 0.835 0.950 0.650 CB 1.629 21 residues pruned to eliminate duplicates Z: 21 34.321 2.253 0.447 0.835 1.000 0.850 CB 1.763 21 residues pruned to eliminate duplicates Z: 15 18.035 2.091 0.539 0.787 0.929 0.571 CB 1.253 15 residues pruned to eliminate duplicates Z: 15 10.533 1.845 0.413 0.352 0.929 0.286 CB 1.364 15 residues pruned to eliminate duplicates Z: 21 34.520 2.239 0.538 0.826 0.950 0.700 CA 1.779 21 residues pruned to eliminate duplicates Z: 8 17.116 2.102 0.498 0.893 0.857 0.571 CB 1.720 8 residues pruned to eliminate duplicates Z: 36 35.587 2.211 0.779 0.613 0.914 0.686 CB 1.502 36 residues pruned to eliminate duplicates Z: 16 24.881 2.205 0.793 0.798 1.000 0.733 CB 1.252 16 residues pruned to eliminate duplicates Z: 19 38.548 2.231 0.921 0.871 0.944 0.556 CB 1.637 19 residues pruned to eliminate duplicates Z: 39 50.288 2.285 0.779 0.662 0.974 0.605 CA 1.773 39 residues pruned to eliminate duplicates Z: 8 12.443 2.100 0.390 0.835 0.857 0.571 CA 1.408 8 residues pruned to eliminate duplicates Z: 16 12.566 1.820 0.501 0.495 1.000 0.600 CB 1.193 16 residues pruned to eliminate duplicates Z: 38 42.841 2.167 0.697 0.675 0.973 0.649 CB 1.675 38 residues pruned to eliminate duplicates Z: 15 30.773 2.232 1.076 0.852 1.000 0.786 CB 1.313 15 residues pruned to eliminate duplicates Z: 20 40.026 2.231 0.912 0.864 0.947 0.526 CB 1.666 20 residues pruned to eliminate duplicates Z: 36 42.809 2.230 0.596 0.707 0.971 0.743 CB 1.735 36 residues pruned to eliminate duplicates Z: 6 4.680 1.604 0.221 0.297 1.000 0.800 N 1.341 Z: 12 7.436 1.927 0.429 0.342 0.727 0.364 CB 1.330 12 residues pruned to eliminate duplicates Z: 49 44.555 2.168 0.779 0.610 0.938 0.625 CB 1.603 49 residues pruned to eliminate duplicates Z: 18 29.463 2.190 0.799 0.754 1.000 0.765 CB 1.446 18 residues pruned to eliminate duplicates Z: 38 34.160 2.101 0.475 0.723 0.919 0.676 CB 1.612 38 residues pruned to eliminate duplicates Z: 8 9.457 1.877 0.256 0.790 0.857 0.429 CB 1.372 8 residues pruned to eliminate duplicates Z: 37 30.605 2.271 0.558 0.559 0.944 0.639 CB 1.441 56 residues pruned to eliminate duplicates Z: 51 50.830 2.245 0.876 0.608 0.920 0.480 CB 1.675 54 residues pruned to eliminate duplicates Z: 32 40.815 2.231 0.888 0.656 0.968 0.677 CB 1.556 32 residues pruned to eliminate duplicates Z: 6 4.356 1.646 0.280 0.549 0.800 0.600 CB 1.102 Z: 43 36.317 2.238 0.595 0.583 0.881 0.595 CB 1.645 43 residues pruned to eliminate duplicates Z: 16 24.360 2.369 0.449 0.813 0.933 0.800 CB 1.496 16 residues pruned to eliminate duplicates Z: 24 36.777 2.204 0.977 0.615 0.913 0.652 CA 1.729 24 residues pruned to eliminate duplicates Z: 12 10.087 1.948 1.065 0.367 0.727 0.545 CA 1.198 12 residues pruned to eliminate duplicates Z: 10 6.363 2.056 0.162 0.298 0.889 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 9.969 1.622 1.085 0.539 0.833 0.500 CB 1.390 Z: 29 29.706 2.190 0.643 0.652 0.964 0.714 CB 1.404 29 residues pruned to eliminate duplicates Z: 10 18.249 2.004 0.718 0.802 0.889 0.889 C 1.527 Z: 31 38.670 2.219 0.634 0.685 0.967 0.667 CB 1.701 31 residues pruned to eliminate duplicates Z: 11 10.580 1.866 0.579 0.682 0.900 0.800 CB 1.068 Z: 16 23.787 2.292 0.589 0.810 0.867 0.733 CB 1.486 16 residues pruned to eliminate duplicates Z: 33 39.711 2.284 0.803 0.605 0.938 0.688 CB 1.646 33 residues pruned to eliminate duplicates Z: 35 45.731 2.100 0.880 0.715 1.000 0.529 CB 1.634 35 residues pruned to eliminate duplicates Z: 8 11.202 2.272 0.379 0.811 0.714 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 14 5.294 1.537 0.364 0.355 0.769 0.231 CB 1.065 Z: 11 25.697 2.109 0.731 0.783 1.000 0.800 CB 1.735 11 residues pruned to eliminate duplicates Z: 54 44.649 2.190 0.672 0.589 0.962 0.623 CB 1.599 48 residues pruned to eliminate duplicates Z: 42 33.243 2.257 0.583 0.618 0.927 0.659 CB 1.402 42 residues pruned to eliminate duplicates Z: 10 7.770 1.583 0.662 0.596 0.889 0.444 CB 1.011 7 residues pruned to eliminate duplicates Z: 11 3.761 1.708 0.173 0.088 0.700 0.300 CA 1.443 11 residues pruned to eliminate duplicates Z: 15 10.866 1.888 0.498 0.539 0.714 0.429 CB 1.384 10 residues pruned to eliminate duplicates Z: 6 4.504 1.644 0.369 0.814 0.800 0.800 CA 0.852 6 residues pruned to eliminate duplicates Z: 6 6.605 1.604 0.512 0.807 1.000 0.800 CB 0.931 6 residues pruned to eliminate duplicates Z: 34 36.455 2.185 0.839 0.658 0.909 0.788 CB 1.501 34 residues pruned to eliminate duplicates Z: 10 13.963 1.979 0.665 0.842 0.889 0.556 CA 1.185 10 residues pruned to eliminate duplicates Z: 39 26.885 2.078 0.692 0.525 0.842 0.526 CB 1.438 39 residues pruned to eliminate duplicates Z: 6 7.024 1.689 0.120 0.744 1.000 0.600 CA 1.336 6 residues pruned to eliminate duplicates Z: 11 4.521 1.949 -0.106 0.255 0.900 0.500 CB 1.206 11 residues pruned to eliminate duplicates Z: 46 49.241 2.160 0.936 0.644 0.956 0.667 CB 1.606 46 residues pruned to eliminate duplicates Z: 21 39.505 2.221 0.793 0.839 1.000 0.750 CB 1.657 21 residues pruned to eliminate duplicates Z: 21 30.894 2.237 0.705 0.731 0.950 0.750 CB 1.548 21 residues pruned to eliminate duplicates Z: 21 20.258 2.060 0.735 0.533 0.900 0.700 CB 1.363 21 residues pruned to eliminate duplicates Z: 10 8.428 1.841 0.678 0.512 0.778 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 9 6.020 1.643 0.682 0.611 0.875 0.750 CB 0.792 Z: 6 2.225 1.644 0.505 0.100 0.600 0.600 CB 1.117 Z: 51 32.595 2.236 0.525 0.498 0.900 0.600 CB 1.505 51 residues pruned to eliminate duplicates Z: 10 14.146 1.974 0.598 0.823 0.889 0.889 CA 1.272 10 residues pruned to eliminate duplicates Z: 13 7.713 1.690 0.341 0.455 0.917 0.417 CB 1.123 6 residues pruned to eliminate duplicates Z: 48 37.990 2.172 0.574 0.610 0.872 0.574 CB 1.675 54 residues pruned to eliminate duplicates Z: 11 6.196 1.947 0.127 0.324 0.900 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 8 5.643 1.547 0.332 0.624 0.857 0.429 CB 1.074 Z: 7 2.132 1.646 -0.082 0.217 0.667 0.667 C 1.205 7 residues pruned to eliminate duplicates Z: 47 48.442 2.136 0.884 0.655 0.978 0.652 CB 1.571 47 residues pruned to eliminate duplicates Z: 20 8.789 1.881 0.388 0.391 0.789 0.316 CB 1.098 20 residues pruned to eliminate duplicates Z: 21 36.692 2.226 0.903 0.826 0.900 0.700 CB 1.623 21 residues pruned to eliminate duplicates Z: 90 50.076 2.195 0.676 0.553 0.888 0.652 CB 1.543 90 residues pruned to eliminate duplicates Z: 18 19.281 1.990 0.635 0.608 0.882 0.706 CB 1.470 18 residues pruned to eliminate duplicates Z: 37 34.151 2.164 0.605 0.665 0.889 0.611 CB 1.582 37 residues pruned to eliminate duplicates Z: 25 29.064 2.186 0.798 0.614 0.875 0.708 CB 1.548 25 residues pruned to eliminate duplicates Z: 16 5.681 2.110 0.145 0.198 0.800 0.467 CB 1.087 16 residues pruned to eliminate duplicates Z: 17 25.116 2.331 0.464 0.763 0.938 0.625 CB 1.554 17 residues pruned to eliminate duplicates Z: 60 45.334 2.167 0.822 0.576 0.898 0.525 CB 1.547 60 residues pruned to eliminate duplicates Z: 9 6.943 1.769 0.455 0.465 0.875 0.375 CB 1.130 9 residues pruned to eliminate duplicates Z: 8 3.939 1.794 0.094 0.206 0.857 0.714 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 6.628 1.603 0.301 0.663 1.000 0.600 C 1.222 8 residues pruned to eliminate duplicates Z: 8 11.145 2.057 0.514 0.478 0.857 0.429 CA 1.614 8 residues pruned to eliminate duplicates Z: 9 5.094 1.502 0.456 0.436 0.875 0.375 C 1.006 Z: 37 32.231 2.238 0.648 0.566 0.889 0.722 CB 1.538 37 residues pruned to eliminate duplicates Z: 49 43.938 2.229 0.666 0.566 0.958 0.729 CB 1.672 49 residues pruned to eliminate duplicates Z: 85 51.922 2.207 0.735 0.550 0.929 0.500 CB 1.517 85 residues pruned to eliminate duplicates Z: 20 27.250 2.183 0.916 0.579 0.895 0.632 CB 1.548 20 residues pruned to eliminate duplicates Z: 9 5.722 1.557 0.195 0.443 1.000 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 13 8.674 1.852 0.294 0.423 0.833 0.417 CA 1.358 13 residues pruned to eliminate duplicates Z: 16 8.975 1.766 0.547 0.423 0.733 0.533 CB 1.252 16 residues pruned to eliminate duplicates Z: 8 11.081 1.974 0.819 0.858 0.857 0.857 CB 1.002 13 residues pruned to eliminate duplicates Z: 16 21.113 2.166 0.728 0.585 0.867 0.600 CA 1.550 16 residues pruned to eliminate duplicates Z: 63 43.710 2.180 0.676 0.552 0.919 0.565 CB 1.570 63 residues pruned to eliminate duplicates Z: 12 10.195 1.650 0.648 0.584 0.909 0.909 CB 1.148 13 residues pruned to eliminate duplicates Z: 23 48.101 2.301 1.110 0.704 1.000 0.682 CB 1.755 23 residues pruned to eliminate duplicates Z: 7 4.968 1.869 0.315 0.279 0.667 0.333 CB 1.590 7 residues pruned to eliminate duplicates Z: 10 4.091 1.649 0.143 0.478 0.778 0.333 CB 0.951 10 residues pruned to eliminate duplicates Z: 17 14.982 2.161 0.313 0.721 0.812 0.562 CB 1.331 17 residues pruned to eliminate duplicates 7 1.749 1.633 0.169 0.385 0.500 0.333 CB 0.845 ? Z: 18 25.083 2.246 0.543 0.655 1.000 0.765 CB 1.520 18 residues pruned to eliminate duplicates Z: 9 5.377 1.489 0.358 0.558 0.875 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 12 16.458 1.943 0.445 0.680 0.909 0.727 C 1.647 12 residues pruned to eliminate duplicates Z: 8 2.402 1.492 0.232 0.331 0.571 0.429 N 1.041 Z: 31 26.736 2.092 0.578 0.639 0.867 0.600 CB 1.497 31 residues pruned to eliminate duplicates Z: 6 2.078 1.172 0.352 0.519 0.800 0.800 CA 0.719 6 residues pruned to eliminate duplicates 6 0.992 1.301 0.612 0.395 0.800 0.400 CA 0.295 ? Z: 8 9.663 1.915 0.603 0.587 0.857 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 33 35.281 2.135 0.761 0.599 0.938 0.688 CB 1.610 33 residues pruned to eliminate duplicates Z: 29 46.301 2.286 0.912 0.682 0.964 0.679 CB 1.756 29 residues pruned to eliminate duplicates Z: 6 6.858 1.984 0.278 0.474 1.000 0.800 CB 1.241 6 residues pruned to eliminate duplicates Z: 24 27.007 2.012 1.051 0.680 0.870 0.739 CB 1.330 24 residues pruned to eliminate duplicates Z: 15 22.639 2.204 0.699 0.790 0.929 0.643 CB 1.349 15 residues pruned to eliminate duplicates Z: 39 41.632 2.160 0.685 0.663 0.947 0.605 CB 1.684 39 residues pruned to eliminate duplicates Z: 15 26.030 2.009 0.626 0.891 1.000 0.929 CB 1.532 15 residues pruned to eliminate duplicates Z: 13 17.119 1.983 0.625 0.592 1.000 0.583 CA 1.404 13 residues pruned to eliminate duplicates Z: 22 38.836 2.149 0.697 0.834 1.000 0.667 CB 1.742 22 residues pruned to eliminate duplicates Z: 49 39.077 2.123 0.647 0.626 0.896 0.583 CB 1.598 49 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 16.953 1.912 0.896 0.770 0.857 0.786 CB 1.148 15 residues pruned to eliminate duplicates Z: 24 31.447 2.275 0.928 0.586 0.826 0.826 CB 1.667 24 residues pruned to eliminate duplicates Z: 33 39.328 2.301 0.852 0.603 0.906 0.750 CB 1.632 34 residues pruned to eliminate duplicates Z: 6 2.478 2.032 -0.082 0.100 0.600 0.400 CB 1.652 6 residues pruned to eliminate duplicates Z: 34 39.046 2.282 0.777 0.609 0.939 0.758 CB 1.609 33 residues pruned to eliminate duplicates Z: 6 4.158 2.031 0.598 0.264 0.600 0.400 CA 1.250 6 residues pruned to eliminate duplicates Z: 43 41.284 2.216 0.769 0.588 0.952 0.643 CB 1.568 43 residues pruned to eliminate duplicates Z: 31 28.962 2.263 0.729 0.539 0.800 0.700 CB 1.626 31 residues pruned to eliminate duplicates Z: 46 39.942 2.147 0.837 0.587 0.889 0.644 CB 1.563 46 residues pruned to eliminate duplicates Z: 35 42.886 2.269 0.930 0.637 0.912 0.765 CB 1.620 34 residues pruned to eliminate duplicates Z: 6 4.417 1.776 0.603 0.340 0.800 0.600 CA 1.033 6 residues pruned to eliminate duplicates Z: 35 44.050 2.279 0.619 0.727 0.971 0.618 CB 1.719 35 residues pruned to eliminate duplicates Z: 49 43.471 2.186 0.624 0.628 1.000 0.604 CB 1.566 49 residues pruned to eliminate duplicates Z: 36 47.191 2.264 0.687 0.718 0.971 0.686 CB 1.765 36 residues pruned to eliminate duplicates Z: 46 45.759 2.250 0.615 0.669 0.956 0.644 CB 1.681 46 residues pruned to eliminate duplicates Z: 46 45.888 2.251 0.632 0.647 0.978 0.644 CB 1.661 56 residues pruned to eliminate duplicates Z: 6 5.550 1.761 0.452 0.449 1.000 0.800 CA 1.023 6 residues pruned to eliminate duplicates Z: 13 7.334 1.817 0.552 0.304 0.833 0.583 CB 1.120 13 residues pruned to eliminate duplicates Z: 11 13.007 2.186 0.535 0.370 1.000 0.500 CB 1.410 11 residues pruned to eliminate duplicates Z: 54 36.618 2.140 0.592 0.545 0.906 0.472 CB 1.561 54 residues pruned to eliminate duplicates Z: 44 43.717 2.222 0.901 0.615 0.907 0.581 CB 1.561 44 residues pruned to eliminate duplicates Z: 50 40.581 2.162 0.797 0.571 0.898 0.673 CB 1.551 50 residues pruned to eliminate duplicates Z: 47 42.735 2.212 0.834 0.586 0.913 0.717 CB 1.566 47 residues pruned to eliminate duplicates Z: 36 39.474 2.216 0.853 0.607 0.943 0.600 CB 1.557 36 residues pruned to eliminate duplicates Z: 23 27.247 2.160 0.752 0.729 0.864 0.591 CB 1.445 23 residues pruned to eliminate duplicates Z: 35 39.876 2.280 0.804 0.626 0.912 0.676 CB 1.620 35 residues pruned to eliminate duplicates Z: 14 20.814 2.222 0.779 0.575 0.846 0.615 CB 1.606 14 residues pruned to eliminate duplicates Z: 34 38.754 2.250 0.819 0.628 0.909 0.606 CB 1.607 34 residues pruned to eliminate duplicates Z: 35 37.923 2.200 1.033 0.610 0.882 0.706 CB 1.484 35 residues pruned to eliminate duplicates Z: 37 34.326 2.173 0.756 0.574 0.917 0.639 CB 1.523 37 residues pruned to eliminate duplicates Z: 35 39.342 2.250 0.877 0.607 0.882 0.618 CB 1.635 35 residues pruned to eliminate duplicates Z: 42 45.228 2.281 0.818 0.628 0.951 0.537 CB 1.588 42 residues pruned to eliminate duplicates Z: 42 41.243 2.241 0.904 0.595 0.902 0.805 CB 1.527 42 residues pruned to eliminate duplicates Z: 47 41.864 2.209 0.803 0.605 0.913 0.652 CB 1.537 47 residues pruned to eliminate duplicates Z: 26 19.936 2.089 0.495 0.463 0.920 0.480 CB 1.441 26 residues pruned to eliminate duplicates Z: 11 5.076 2.070 0.039 0.218 0.900 0.500 CB 1.154 11 residues pruned to eliminate duplicates Z: 52 30.882 2.226 0.583 0.450 0.902 0.569 CB 1.433 52 residues pruned to eliminate duplicates Z: 43 26.630 2.209 0.477 0.475 0.905 0.571 CB 1.428 43 residues pruned to eliminate duplicates Z: 55 43.994 2.204 0.732 0.530 0.963 0.556 CB 1.581 55 residues pruned to eliminate duplicates Z: 81 51.313 2.189 0.747 0.556 0.925 0.550 CB 1.537 81 residues pruned to eliminate duplicates Z: 85 55.029 2.228 0.757 0.567 0.929 0.595 CB 1.548 85 residues pruned to eliminate duplicates Z: 45 27.686 2.178 0.485 0.484 0.932 0.568 CB 1.408 45 residues pruned to eliminate duplicates Z: 52 32.126 2.269 0.583 0.477 0.824 0.510 CB 1.556 52 residues pruned to eliminate duplicates Z: 36 31.821 2.237 0.734 0.569 0.914 0.686 CB 1.418 36 residues pruned to eliminate duplicates Z: 34 32.528 2.243 0.707 0.622 0.909 0.697 CB 1.450 34 residues pruned to eliminate duplicates Z: 33 33.964 2.264 0.670 0.652 0.938 0.625 CB 1.471 33 residues pruned to eliminate duplicates Z: 32 34.685 2.279 0.721 0.658 0.903 0.613 CB 1.519 32 residues pruned to eliminate duplicates Z: 38 27.681 2.275 0.596 0.526 0.838 0.649 CB 1.458 38 residues pruned to eliminate duplicates Z: 87 54.584 2.208 0.717 0.578 0.930 0.547 CB 1.548 87 residues pruned to eliminate duplicates Z: 34 32.850 2.266 0.641 0.619 0.939 0.576 CB 1.463 34 residues pruned to eliminate duplicates Z: 52 28.769 2.200 0.484 0.493 0.922 0.608 CB 1.349 41 residues pruned to eliminate duplicates Z: 17 28.727 2.282 0.746 0.772 0.938 0.875 CB 1.512 17 residues pruned to eliminate duplicates Z: 34 34.036 2.259 0.606 0.618 0.939 0.697 CB 1.554 34 residues pruned to eliminate duplicates Z: 86 55.609 2.236 0.710 0.589 0.929 0.612 CB 1.559 86 residues pruned to eliminate duplicates Z: 32 36.886 2.314 0.621 0.681 0.968 0.806 CB 1.545 32 residues pruned to eliminate duplicates Z: 33 36.432 2.310 0.678 0.643 0.938 0.688 CB 1.550 33 residues pruned to eliminate duplicates Z: 34 34.133 2.278 0.658 0.624 0.909 0.758 CB 1.539 34 residues pruned to eliminate duplicates Z: 43 30.664 2.180 0.525 0.583 0.905 0.595 CB 1.453 43 residues pruned to eliminate duplicates Z: 33 33.766 2.305 0.609 0.606 0.969 0.625 CB 1.503 33 residues pruned to eliminate duplicates Z: 53 32.635 2.257 0.582 0.471 0.904 0.558 CB 1.445 42 residues pruned to eliminate duplicates Z: 16 28.502 2.401 0.558 0.767 1.000 0.600 CB 1.552 16 residues pruned to eliminate duplicates Z: 41 29.405 2.258 0.555 0.510 0.900 0.600 CB 1.456 41 residues pruned to eliminate duplicates Z: 87 53.173 2.221 0.700 0.579 0.942 0.640 CB 1.494 87 residues pruned to eliminate duplicates Z: 97 56.727 2.199 0.785 0.578 0.938 0.583 CB 1.460 97 residues pruned to eliminate duplicates Z: 97 56.419 2.215 0.698 0.580 0.927 0.635 CB 1.529 97 residues pruned to eliminate duplicates Z: 44 33.701 2.221 0.565 0.595 0.930 0.674 CB 1.451 44 residues pruned to eliminate duplicates Z: 20 16.779 2.106 0.643 0.523 0.895 0.526 CB 1.215 20 residues pruned to eliminate duplicates Z: 7 2.930 1.452 0.565 0.320 0.667 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 80 55.064 2.269 0.650 0.565 0.962 0.620 CB 1.616 53 residues pruned to eliminate duplicates Z: 6 3.350 1.565 0.357 0.290 0.800 0.200 C 1.116 6 residues pruned to eliminate duplicates Z: 88 55.309 2.198 0.745 0.566 0.954 0.644 CB 1.521 88 residues pruned to eliminate duplicates Z: 43 48.682 2.184 0.783 0.654 1.000 0.595 CB 1.672 39 residues pruned to eliminate duplicates Z: 20 31.934 2.191 0.473 0.853 1.000 0.737 CA 1.679 20 residues pruned to eliminate duplicates Z: 38 41.917 2.119 0.891 0.659 0.946 0.568 CB 1.569 38 residues pruned to eliminate duplicates Z: 28 49.518 2.292 0.970 0.734 0.963 0.667 CA 1.776 28 residues pruned to eliminate duplicates Z: 87 53.656 2.219 0.667 0.547 0.965 0.628 CB 1.549 87 residues pruned to eliminate duplicates Z: 33 39.684 2.240 0.735 0.639 0.938 0.656 CB 1.691 33 residues pruned to eliminate duplicates Z: 54 38.542 2.231 0.645 0.523 0.906 0.623 CB 1.557 54 residues pruned to eliminate duplicates Z: 35 46.889 2.164 0.957 0.694 0.971 0.735 CB 1.639 33 residues pruned to eliminate duplicates Z: 17 28.390 2.142 0.773 0.843 0.938 0.812 CA 1.484 17 residues pruned to eliminate duplicates Z: 34 51.852 2.262 0.885 0.735 0.970 0.727 CA 1.767 34 residues pruned to eliminate duplicates Z: 21 38.860 2.198 0.845 0.828 1.000 0.750 CB 1.613 21 residues pruned to eliminate duplicates Z: 88 53.092 2.194 0.730 0.543 0.931 0.563 CB 1.544 120 residues pruned to eliminate duplicates Z: 84 53.401 2.235 0.700 0.550 0.940 0.663 CB 1.564 84 residues pruned to eliminate duplicates Z: 10 6.473 1.963 0.116 0.374 0.889 0.444 CB 1.268 10 residues pruned to eliminate duplicates Z: 32 30.010 2.208 0.594 0.589 0.839 0.548 CB 1.677 32 residues pruned to eliminate duplicates Z: 37 41.825 2.249 0.610 0.680 0.972 0.667 CB 1.679 37 residues pruned to eliminate duplicates Z: 48 36.116 2.190 0.588 0.562 0.894 0.617 CB 1.596 48 residues pruned to eliminate duplicates Z: 37 46.222 2.213 0.741 0.685 0.972 0.694 CA 1.736 37 residues pruned to eliminate duplicates Z: 50 41.910 2.162 0.626 0.599 0.959 0.612 CB 1.616 50 residues pruned to eliminate duplicates Z: 38 36.480 2.183 0.613 0.665 0.865 0.676 CA 1.690 38 residues pruned to eliminate duplicates Z: 27 33.532 2.236 0.498 0.699 0.923 0.615 CA 1.774 27 residues pruned to eliminate duplicates Z: 38 35.116 2.177 0.546 0.639 0.919 0.649 CB 1.639 38 residues pruned to eliminate duplicates Z: 36 44.233 2.261 0.792 0.674 0.914 0.686 CB 1.719 36 residues pruned to eliminate duplicates Z: 37 37.411 2.224 0.496 0.641 0.944 0.722 CB 1.738 37 residues pruned to eliminate duplicates Z: 48 42.331 2.213 0.681 0.588 0.936 0.511 CB 1.629 48 residues pruned to eliminate duplicates Z: 52 40.609 2.190 0.626 0.556 0.941 0.490 CB 1.607 52 residues pruned to eliminate duplicates Z: 37 38.345 2.205 0.692 0.657 0.889 0.556 CA 1.665 37 residues pruned to eliminate duplicates Z: 30 45.235 2.336 0.655 0.704 1.000 0.759 CB 1.805 30 residues pruned to eliminate duplicates Z: 39 41.182 2.168 0.727 0.640 0.947 0.605 CB 1.652 39 residues pruned to eliminate duplicates Z: 37 50.509 2.233 0.817 0.722 0.972 0.556 CB 1.747 37 residues pruned to eliminate duplicates Z: 37 40.400 2.238 0.631 0.678 0.944 0.611 CB 1.658 37 residues pruned to eliminate duplicates Z: 37 40.669 2.181 0.708 0.662 0.917 0.667 CB 1.708 37 residues pruned to eliminate duplicates Z: 10 13.564 1.887 0.775 0.612 0.889 0.444 CB 1.366 Z: 8 16.879 2.077 0.671 0.853 0.857 0.429 CB 1.585 10 residues pruned to eliminate duplicates Z: 9 15.040 2.082 0.587 0.829 0.875 0.625 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 20.084 2.090 0.790 0.876 1.000 0.714 CA 1.474 8 residues pruned to eliminate duplicates Z: 9 19.807 2.113 0.690 0.891 1.000 0.750 CB 1.411 9 residues pruned to eliminate duplicates Z: 9 23.153 2.120 0.917 0.907 1.000 0.750 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 15.143 2.099 0.472 0.770 1.000 0.750 CA 1.364 9 residues pruned to eliminate duplicates Z: 42 42.690 2.248 0.787 0.612 0.927 0.707 CB 1.611 42 residues pruned to eliminate duplicates Z: 10 12.136 2.071 0.560 0.586 0.889 0.333 CB 1.296 10 residues pruned to eliminate duplicates Z: 57 36.225 2.180 0.630 0.529 0.893 0.625 CB 1.482 57 residues pruned to eliminate duplicates Z: 9 17.213 1.905 0.817 0.892 1.000 0.750 CB 1.263 9 residues pruned to eliminate duplicates Z: 33 48.251 2.210 1.008 0.702 0.938 0.562 CB 1.705 33 residues pruned to eliminate duplicates Z: 48 34.249 2.059 0.710 0.515 0.894 0.447 CB 1.564 48 residues pruned to eliminate duplicates Z: 36 45.738 2.151 0.932 0.689 0.971 0.686 CB 1.611 36 residues pruned to eliminate duplicates Z: 38 56.015 2.328 0.965 0.706 0.919 0.595 CA 1.816 38 residues pruned to eliminate duplicates Z: 37 56.591 2.339 0.987 0.696 0.944 0.639 CA 1.797 37 residues pruned to eliminate duplicates Z: 87 53.925 2.219 0.692 0.561 0.942 0.581 CB 1.550 87 residues pruned to eliminate duplicates Z: 40 48.602 2.266 0.952 0.670 0.872 0.564 CA 1.725 40 residues pruned to eliminate duplicates Z: 78 52.787 2.194 0.742 0.563 0.948 0.584 CB 1.563 78 residues pruned to eliminate duplicates Z: 57 46.585 2.177 0.826 0.547 0.964 0.571 CB 1.552 57 residues pruned to eliminate duplicates Z: 43 51.365 2.209 0.877 0.636 1.000 0.571 CB 1.683 43 residues pruned to eliminate duplicates Z: 43 51.288 2.271 0.830 0.620 0.976 0.595 CA 1.742 43 residues pruned to eliminate duplicates Z: 46 46.561 2.220 0.823 0.585 0.956 0.622 CB 1.655 46 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 163 CC for partial structure against native data = 31.93 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.470, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1889 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 333 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 42.017 2.361 0.786 0.826 0.950 0.800 CB 1.769 B: 17 33.339 2.269 0.857 0.792 1.000 0.750 CB 1.531 C: 15 29.714 2.378 0.557 0.837 1.000 0.714 CB 1.604 15 residues pruned to eliminate duplicates D: 21 40.487 2.306 0.565 0.864 1.000 0.950 CB 1.840 E: 17 32.909 2.290 0.636 0.835 0.938 0.750 CB 1.755 17 residues pruned to eliminate duplicates F: 22 25.414 2.240 0.947 0.461 0.810 0.571 CB 1.635 G: 21 37.640 2.294 0.658 0.863 0.950 0.800 CB 1.710 21 residues pruned to eliminate duplicates H: 13 22.872 2.395 0.860 0.476 0.833 0.750 CA 1.822 13 residues pruned to eliminate duplicates I: 21 46.524 2.308 0.841 0.872 1.000 0.800 CB 1.784 21 residues pruned to eliminate duplicates J: 13 26.159 2.163 0.703 0.814 0.917 0.833 CA 1.702 13 residues pruned to eliminate duplicates K: 20 39.136 2.408 0.478 0.856 1.000 0.737 CB 1.862 20 residues pruned to eliminate duplicates L: 14 32.927 2.407 0.478 0.875 1.000 0.923 CB 1.867 14 residues pruned to eliminate duplicates M: 13 26.107 2.366 0.661 0.839 0.917 0.833 CB 1.563 13 residues pruned to eliminate duplicates N: 37 48.451 2.341 0.654 0.674 0.972 0.639 CB 1.826 21 residues pruned to eliminate duplicates O: 20 39.004 2.305 0.631 0.843 0.947 0.737 CB 1.870 20 residues pruned to eliminate duplicates P: 20 41.967 2.330 0.555 0.895 1.000 0.947 CA 1.906 20 residues pruned to eliminate duplicates Q: 22 32.383 2.227 0.370 0.850 1.000 0.905 CB 1.714 22 residues pruned to eliminate duplicates R: 9 9.151 2.050 0.138 0.687 0.750 0.500 CA 1.558 S: 48 52.604 2.325 0.806 0.618 0.957 0.617 CB 1.707 37 residues pruned to eliminate duplicates T: 21 37.681 2.314 0.493 0.865 1.000 0.850 CB 1.786 21 residues pruned to eliminate duplicates U: 21 43.814 2.310 0.811 0.878 0.950 0.650 CB 1.788 21 residues pruned to eliminate duplicates V: 39 47.845 2.260 0.726 0.650 0.974 0.684 CB 1.778 39 residues pruned to eliminate duplicates W: 21 45.980 2.313 0.806 0.861 1.000 0.850 CB 1.809 21 residues pruned to eliminate duplicates X: 49 47.899 2.304 0.785 0.582 0.917 0.667 CB 1.695 31 residues pruned to eliminate duplicates Y: 15 37.671 2.364 0.943 0.823 1.000 0.857 CB 1.657 17 residues pruned to eliminate duplicates Z: 10 16.670 1.747 0.753 0.838 1.000 0.556 CA 1.356 10 residues pruned to eliminate duplicates Z: 47 51.357 2.302 0.887 0.641 0.935 0.652 CB 1.634 49 residues pruned to eliminate duplicates Z: 75 57.376 2.335 0.669 0.586 0.932 0.595 CB 1.690 37 residues pruned to eliminate duplicates Z: 16 43.769 2.313 0.990 0.900 1.000 0.733 CB 1.754 16 residues pruned to eliminate duplicates Z: 21 41.344 2.307 0.809 0.853 0.950 0.650 CB 1.723 21 residues pruned to eliminate duplicates Z: 34 35.493 2.170 0.694 0.663 0.970 0.848 CB 1.491 23 residues pruned to eliminate duplicates Z: 17 28.615 2.292 0.568 0.806 1.000 0.750 CB 1.524 17 residues pruned to eliminate duplicates Z: 18 36.171 2.324 0.601 0.869 1.000 0.882 CA 1.722 18 residues pruned to eliminate duplicates Z: 25 22.977 2.119 0.724 0.509 0.875 0.583 CB 1.454 25 residues pruned to eliminate duplicates Z: 16 27.116 2.136 0.709 0.794 1.000 0.667 CB 1.482 16 residues pruned to eliminate duplicates Z: 21 35.269 2.327 0.500 0.822 1.000 0.850 CB 1.709 21 residues pruned to eliminate duplicates Z: 16 25.594 2.285 0.664 0.804 1.000 0.800 CB 1.333 16 residues pruned to eliminate duplicates Z: 20 45.476 2.370 0.639 0.886 1.000 0.895 CA 1.938 20 residues pruned to eliminate duplicates Z: 17 29.285 2.179 0.987 0.747 0.938 0.688 CB 1.447 17 residues pruned to eliminate duplicates Z: 16 30.857 2.197 0.752 0.848 1.000 0.867 CB 1.536 16 residues pruned to eliminate duplicates Z: 17 25.461 2.276 0.710 0.782 0.875 0.750 CB 1.458 17 residues pruned to eliminate duplicates Z: 15 31.828 2.364 0.445 0.837 1.000 0.714 CB 1.862 15 residues pruned to eliminate duplicates Z: 46 45.039 2.206 0.695 0.634 0.978 0.578 CB 1.619 46 residues pruned to eliminate duplicates Z: 53 48.800 2.313 0.704 0.539 0.942 0.596 CA 1.754 53 residues pruned to eliminate duplicates Z: 9 11.945 2.070 0.420 0.784 0.875 0.625 CB 1.279 Z: 36 36.354 2.270 0.604 0.601 0.857 0.543 CA 1.788 36 residues pruned to eliminate duplicates Z: 26 36.346 2.202 0.847 0.672 0.960 0.720 CA 1.589 22 residues pruned to eliminate duplicates Z: 16 26.534 2.218 0.663 0.831 0.933 0.600 CB 1.495 16 residues pruned to eliminate duplicates Z: 24 23.890 2.160 0.864 0.448 0.783 0.565 CB 1.669 21 residues pruned to eliminate duplicates Z: 56 44.446 2.282 0.646 0.523 0.964 0.618 CB 1.619 56 residues pruned to eliminate duplicates Z: 63 39.858 2.227 0.661 0.539 0.887 0.516 CB 1.484 61 residues pruned to eliminate duplicates Z: 8 23.370 2.318 0.889 0.881 1.000 0.429 CA 1.461 8 residues pruned to eliminate duplicates Z: 22 38.908 2.213 0.622 0.844 1.000 0.810 CB 1.760 22 residues pruned to eliminate duplicates Z: 8 17.874 2.072 0.778 0.906 1.000 0.714 CB 1.305 8 residues pruned to eliminate duplicates Z: 55 45.889 2.289 0.617 0.529 0.963 0.574 CB 1.702 53 residues pruned to eliminate duplicates Z: 21 33.376 2.301 0.515 0.830 0.950 0.800 CB 1.694 21 residues pruned to eliminate duplicates Z: 21 39.025 2.336 0.847 0.821 0.900 0.700 CB 1.702 21 residues pruned to eliminate duplicates Z: 19 36.431 2.337 0.669 0.794 0.944 0.722 CA 1.801 19 residues pruned to eliminate duplicates Z: 8 18.779 2.289 0.573 0.895 1.000 0.857 CA 1.413 8 residues pruned to eliminate duplicates Z: 21 34.121 2.327 0.387 0.863 0.950 0.800 CB 1.825 21 residues pruned to eliminate duplicates Z: 50 46.735 2.259 0.859 0.569 0.878 0.653 CA 1.695 50 residues pruned to eliminate duplicates Z: 21 31.792 2.292 0.431 0.849 0.950 0.700 CB 1.692 21 residues pruned to eliminate duplicates Z: 10 17.294 1.999 0.611 0.902 1.000 0.556 CB 1.277 11 residues pruned to eliminate duplicates Z: 59 44.076 2.250 0.661 0.578 0.897 0.638 CB 1.602 51 residues pruned to eliminate duplicates Z: 58 41.383 2.174 0.628 0.506 0.912 0.544 CA 1.688 58 residues pruned to eliminate duplicates Z: 9 12.868 2.182 0.308 0.831 0.875 0.875 CA 1.369 9 residues pruned to eliminate duplicates Z: 47 48.642 2.333 0.727 0.627 0.913 0.630 CB 1.730 47 residues pruned to eliminate duplicates Z: 18 23.759 2.176 0.893 0.562 0.882 0.824 CB 1.493 18 residues pruned to eliminate duplicates Z: 9 15.936 2.122 0.292 0.856 1.000 0.875 CB 1.516 9 residues pruned to eliminate duplicates Z: 18 20.679 2.113 0.631 0.685 0.882 0.765 CB 1.392 18 residues pruned to eliminate duplicates Z: 21 46.946 2.317 0.765 0.888 1.000 0.850 CB 1.850 21 residues pruned to eliminate duplicates Z: 59 45.101 2.264 0.756 0.523 0.879 0.517 CB 1.656 59 residues pruned to eliminate duplicates Z: 10 18.630 2.154 0.684 0.854 0.889 0.778 CA 1.422 10 residues pruned to eliminate duplicates Z: 20 30.442 2.154 0.672 0.799 0.895 0.684 CA 1.669 20 residues pruned to eliminate duplicates Z: 21 42.172 2.338 0.799 0.836 0.950 0.800 CA 1.766 21 residues pruned to eliminate duplicates Z: 15 26.125 2.111 0.894 0.836 1.000 0.786 CB 1.308 15 residues pruned to eliminate duplicates Z: 21 51.138 2.333 1.082 0.864 1.000 0.700 CB 1.726 21 residues pruned to eliminate duplicates Z: 21 40.099 2.326 0.542 0.857 1.000 0.950 CA 1.842 21 residues pruned to eliminate duplicates Z: 16 15.296 2.101 0.461 0.477 0.867 0.600 CA 1.520 16 residues pruned to eliminate duplicates Z: 9 14.752 2.119 0.489 0.889 1.000 0.875 CA 1.191 9 residues pruned to eliminate duplicates Z: 44 44.675 2.316 0.719 0.619 0.907 0.744 CB 1.686 46 residues pruned to eliminate duplicates Z: 18 40.168 2.252 0.877 0.877 0.941 0.824 CB 1.778 18 residues pruned to eliminate duplicates Z: 11 17.401 2.108 0.669 0.816 0.800 0.500 CA 1.485 11 residues pruned to eliminate duplicates Z: 20 38.054 2.346 0.458 0.886 1.000 0.947 CB 1.842 20 residues pruned to eliminate duplicates Z: 49 44.738 2.306 0.715 0.615 0.917 0.583 CB 1.598 49 residues pruned to eliminate duplicates Z: 22 37.417 2.387 0.687 0.737 1.000 0.762 CB 1.640 22 residues pruned to eliminate duplicates Z: 14 23.529 2.185 0.852 0.799 0.923 0.846 CB 1.345 14 residues pruned to eliminate duplicates Z: 16 24.504 2.258 0.726 0.803 0.867 0.533 CB 1.438 16 residues pruned to eliminate duplicates Z: 45 53.278 2.362 0.742 0.647 0.977 0.659 CB 1.742 45 residues pruned to eliminate duplicates Z: 19 42.999 2.406 0.765 0.851 0.944 0.722 CA 1.871 19 residues pruned to eliminate duplicates Z: 21 42.936 2.299 0.727 0.859 1.000 0.900 CB 1.779 21 residues pruned to eliminate duplicates Z: 6 10.888 2.058 0.082 0.831 1.000 0.800 CB 1.644 6 residues pruned to eliminate duplicates Z: 18 23.324 2.085 0.943 0.787 0.882 0.706 CB 1.230 18 residues pruned to eliminate duplicates Z: 22 14.993 2.276 0.397 0.268 0.857 0.524 CB 1.564 22 residues pruned to eliminate duplicates Z: 46 50.352 2.256 0.815 0.623 0.933 0.556 CB 1.749 46 residues pruned to eliminate duplicates Z: 9 14.305 2.079 0.367 0.845 1.000 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 46 39.006 2.244 0.558 0.566 0.933 0.644 CB 1.672 46 residues pruned to eliminate duplicates Z: 15 34.508 2.364 0.713 0.872 1.000 0.857 CB 1.660 15 residues pruned to eliminate duplicates Z: 21 45.403 2.278 0.794 0.869 1.000 0.850 CA 1.815 21 residues pruned to eliminate duplicates Z: 17 21.236 2.195 0.683 0.762 0.812 0.750 CB 1.401 17 residues pruned to eliminate duplicates Z: 16 26.144 2.315 0.480 0.814 1.000 0.800 CB 1.499 16 residues pruned to eliminate duplicates Z: 34 45.649 2.232 0.750 0.721 0.970 0.788 CB 1.718 34 residues pruned to eliminate duplicates Z: 50 45.800 2.271 0.724 0.619 0.918 0.592 CB 1.626 50 residues pruned to eliminate duplicates Z: 16 21.466 2.034 0.711 0.787 0.933 0.600 CB 1.326 16 residues pruned to eliminate duplicates Z: 9 17.152 1.957 0.573 0.907 1.000 0.875 CB 1.400 9 residues pruned to eliminate duplicates Z: 8 16.530 2.086 0.493 0.900 1.000 0.429 CB 1.433 8 residues pruned to eliminate duplicates Z: 51 31.084 2.188 0.582 0.520 0.900 0.620 CB 1.383 51 residues pruned to eliminate duplicates Z: 18 15.851 2.042 0.642 0.453 0.882 0.765 CA 1.363 18 residues pruned to eliminate duplicates Z: 8 16.773 2.182 0.761 0.861 1.000 0.571 CA 1.212 8 residues pruned to eliminate duplicates Z: 21 47.606 2.249 0.892 0.876 1.000 0.850 CB 1.818 21 residues pruned to eliminate duplicates Z: 13 7.059 1.783 0.296 0.428 0.750 0.167 CB 1.267 13 residues pruned to eliminate duplicates Z: 48 49.705 2.342 0.613 0.623 0.979 0.617 CB 1.747 48 residues pruned to eliminate duplicates Z: 59 50.407 2.252 0.777 0.570 0.948 0.569 CB 1.630 60 residues pruned to eliminate duplicates Z: 90 72.637 2.328 0.821 0.615 0.944 0.607 CB 1.725 91 residues pruned to eliminate duplicates Z: 81 61.760 2.312 0.738 0.591 0.900 0.637 CB 1.749 81 residues pruned to eliminate duplicates Z: 6 11.662 1.755 0.646 0.732 1.000 0.400 C 1.465 6 residues pruned to eliminate duplicates Z: 16 12.145 1.994 0.580 0.345 0.867 0.467 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 22.279 2.093 0.606 0.801 0.929 0.786 CB 1.466 15 residues pruned to eliminate duplicates Z: 62 45.177 2.250 0.763 0.529 0.852 0.639 CB 1.663 62 residues pruned to eliminate duplicates Z: 19 15.353 2.264 0.516 0.302 0.833 0.444 CA 1.578 19 residues pruned to eliminate duplicates Z: 46 52.849 2.335 0.763 0.633 0.956 0.667 CB 1.767 46 residues pruned to eliminate duplicates Z: 12 9.650 2.179 0.248 0.357 0.909 0.364 CB 1.373 12 residues pruned to eliminate duplicates Z: 49 50.812 2.304 0.731 0.613 0.958 0.604 CB 1.724 49 residues pruned to eliminate duplicates Z: 15 25.513 2.194 0.572 0.817 1.000 0.643 CB 1.501 15 residues pruned to eliminate duplicates Z: 21 40.042 2.305 0.679 0.881 0.950 0.800 CB 1.763 21 residues pruned to eliminate duplicates Z: 20 31.884 2.304 0.825 0.603 0.895 0.632 CA 1.763 20 residues pruned to eliminate duplicates Z: 18 14.110 1.953 0.725 0.417 0.882 0.647 CB 1.256 115 residues pruned to eliminate duplicates Z: 62 46.890 2.287 0.635 0.546 0.951 0.557 CB 1.613 Z: 16 30.283 2.283 0.790 0.831 0.933 0.800 CB 1.541 Z: 9 4.263 1.881 0.190 0.325 0.750 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 26 32.077 2.215 0.827 0.558 0.920 0.520 CB 1.628 26 residues pruned to eliminate duplicates Z: 15 7.269 2.035 -0.053 0.301 0.929 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 52 44.352 2.260 0.759 0.563 0.882 0.549 CB 1.665 52 residues pruned to eliminate duplicates Z: 43 48.181 2.279 0.760 0.621 0.952 0.643 CB 1.736 43 residues pruned to eliminate duplicates Z: 9 19.451 2.108 0.667 0.894 1.000 0.625 CB 1.403 Z: 90 68.301 2.325 0.709 0.596 0.944 0.697 CB 1.762 90 residues pruned to eliminate duplicates Z: 9 17.611 2.153 0.515 0.868 1.000 0.875 CB 1.396 9 residues pruned to eliminate duplicates Z: 9 18.345 2.173 0.344 0.890 1.000 1.000 CB 1.598 9 residues pruned to eliminate duplicates 6 1.909 1.454 -0.194 0.484 0.800 0.800 CB 0.925 ? Z: 16 28.683 2.314 0.782 0.754 0.933 0.667 CB 1.534 16 residues pruned to eliminate duplicates Z: 10 12.740 2.020 0.560 0.840 0.889 0.556 CA 1.131 10 residues pruned to eliminate duplicates Z: 6 10.658 1.986 0.199 0.814 1.000 0.600 CB 1.523 6 residues pruned to eliminate duplicates Z: 9 5.998 1.950 -0.072 0.437 1.000 0.750 CA 1.250 9 residues pruned to eliminate duplicates Z: 19 34.060 2.212 0.806 0.806 0.889 0.722 CB 1.730 19 residues pruned to eliminate duplicates Z: 21 19.537 1.978 0.720 0.569 0.900 0.550 CB 1.334 21 residues pruned to eliminate duplicates Z: 19 34.102 2.307 0.478 0.849 0.944 0.833 CB 1.850 19 residues pruned to eliminate duplicates Z: 43 34.525 2.190 0.648 0.631 0.929 0.714 CB 1.406 34 residues pruned to eliminate duplicates Z: 68 34.151 2.178 0.631 0.478 0.896 0.582 CB 1.341 68 residues pruned to eliminate duplicates Z: 55 43.120 2.237 0.628 0.563 0.926 0.667 CB 1.637 54 residues pruned to eliminate duplicates Z: 9 16.939 2.168 0.631 0.889 1.000 0.875 CA 1.219 9 residues pruned to eliminate duplicates Z: 19 37.494 2.311 0.968 0.674 0.944 0.667 CA 1.752 25 residues pruned to eliminate duplicates Z: 19 14.145 2.005 0.608 0.361 0.833 0.556 CB 1.441 19 residues pruned to eliminate duplicates Z: 16 31.037 2.341 0.802 0.795 1.000 0.800 CB 1.467 16 residues pruned to eliminate duplicates Z: 47 48.269 2.212 0.837 0.643 0.935 0.522 CB 1.640 47 residues pruned to eliminate duplicates Z: 43 36.698 2.048 0.815 0.624 0.905 0.405 CB 1.498 43 residues pruned to eliminate duplicates Z: 50 24.658 2.146 0.426 0.490 0.898 0.531 CB 1.294 50 residues pruned to eliminate duplicates Z: 34 21.964 2.108 0.413 0.516 0.970 0.576 CB 1.303 34 residues pruned to eliminate duplicates Z: 70 52.623 2.273 0.727 0.567 0.928 0.594 CB 1.631 70 residues pruned to eliminate duplicates Z: 49 49.165 2.266 0.720 0.619 0.958 0.667 CB 1.698 49 residues pruned to eliminate duplicates Z: 36 32.269 2.163 0.588 0.578 0.943 0.600 CB 1.562 36 residues pruned to eliminate duplicates Z: 9 10.634 1.832 0.989 0.698 0.875 0.875 CB 0.984 9 residues pruned to eliminate duplicates Z: 8 12.695 2.173 0.276 0.865 1.000 0.714 CA 1.268 8 residues pruned to eliminate duplicates Z: 15 20.003 2.198 0.243 0.819 1.000 0.786 CB 1.483 15 residues pruned to eliminate duplicates Z: 32 47.963 2.383 0.875 0.670 0.935 0.806 CA 1.761 32 residues pruned to eliminate duplicates Z: 6 8.974 1.835 0.647 0.827 0.800 0.800 CA 1.251 6 residues pruned to eliminate duplicates Z: 15 23.734 1.940 0.902 0.860 1.000 0.786 CB 1.265 15 residues pruned to eliminate duplicates Z: 8 3.690 1.673 0.602 0.329 0.571 0.286 CA 1.099 8 residues pruned to eliminate duplicates Z: 43 43.428 2.231 0.837 0.601 0.929 0.643 CB 1.599 43 residues pruned to eliminate duplicates Z: 48 48.712 2.275 0.784 0.585 0.957 0.660 CB 1.685 48 residues pruned to eliminate duplicates Z: 23 30.728 2.193 0.812 0.520 1.000 0.500 CB 1.618 24 residues pruned to eliminate duplicates Z: 6 3.028 1.669 0.189 0.392 1.000 0.600 CA 0.765 6 residues pruned to eliminate duplicates Z: 14 22.825 2.157 0.668 0.802 0.923 0.846 CB 1.463 14 residues pruned to eliminate duplicates Z: 24 35.737 2.205 0.879 0.696 0.957 0.652 CA 1.572 24 residues pruned to eliminate duplicates Z: 29 51.554 2.354 0.912 0.741 0.964 0.607 CB 1.809 29 residues pruned to eliminate duplicates Z: 21 16.441 2.050 0.637 0.442 0.800 0.500 CB 1.454 21 residues pruned to eliminate duplicates Z: 52 48.814 2.169 0.811 0.623 0.980 0.608 CB 1.580 52 residues pruned to eliminate duplicates Z: 24 29.879 2.214 0.680 0.688 0.913 0.652 CB 1.545 24 residues pruned to eliminate duplicates Z: 29 52.866 2.411 0.867 0.774 0.929 0.714 CA 1.876 29 residues pruned to eliminate duplicates Z: 18 23.376 2.140 0.653 0.793 0.941 0.765 CB 1.317 18 residues pruned to eliminate duplicates Z: 9 6.912 1.978 0.196 0.280 0.875 0.625 CA 1.512 9 residues pruned to eliminate duplicates Z: 10 6.035 1.613 0.271 0.490 0.889 0.556 C 1.116 4 residues pruned to eliminate duplicates Z: 63 33.211 2.183 0.541 0.497 0.887 0.532 CB 1.418 63 residues pruned to eliminate duplicates Z: 15 7.217 1.927 0.299 0.271 0.929 0.714 CB 1.076 15 residues pruned to eliminate duplicates Z: 6 2.555 1.592 0.576 0.473 0.800 0.600 CB 0.585 Z: 19 18.412 2.001 0.671 0.519 0.889 0.611 CB 1.433 19 residues pruned to eliminate duplicates Z: 71 55.425 2.341 0.618 0.558 0.957 0.571 CB 1.727 71 residues pruned to eliminate duplicates Z: 49 49.472 2.249 0.732 0.620 0.979 0.604 CB 1.671 49 residues pruned to eliminate duplicates Z: 77 56.217 2.287 0.636 0.614 0.934 0.737 CB 1.655 77 residues pruned to eliminate duplicates Z: 6 2.252 1.391 0.413 0.298 0.600 0.600 CB 1.071 Z: 17 11.373 2.042 0.435 0.304 0.812 0.562 CB 1.485 17 residues pruned to eliminate duplicates Z: 11 11.388 2.073 0.493 0.393 0.800 0.700 CA 1.629 11 residues pruned to eliminate duplicates Z: 52 31.922 2.151 0.618 0.544 0.941 0.647 CB 1.307 52 residues pruned to eliminate duplicates Z: 14 25.524 2.206 0.803 0.636 1.000 0.769 CA 1.566 14 residues pruned to eliminate duplicates Z: 6 10.625 2.101 0.415 0.700 0.800 0.600 CB 1.666 6 residues pruned to eliminate duplicates Z: 23 18.053 1.949 0.682 0.646 0.864 0.773 CB 1.187 23 residues pruned to eliminate duplicates Z: 37 49.782 2.360 0.839 0.673 0.917 0.639 CB 1.778 37 residues pruned to eliminate duplicates Z: 60 47.106 2.141 0.728 0.610 0.932 0.627 CB 1.601 60 residues pruned to eliminate duplicates Z: 10 6.274 1.725 0.965 0.340 0.778 0.667 CB 0.945 Z: 58 43.205 2.215 0.686 0.515 0.912 0.561 CB 1.655 58 residues pruned to eliminate duplicates Z: 17 22.351 2.037 0.754 0.746 0.875 0.750 CB 1.434 17 residues pruned to eliminate duplicates Z: 16 6.336 1.868 0.570 0.316 0.733 0.667 CB 0.932 16 residues pruned to eliminate duplicates Z: 13 24.315 2.269 0.544 0.837 1.000 0.750 CB 1.498 13 residues pruned to eliminate duplicates Z: 13 16.981 2.281 0.347 0.536 1.000 0.583 CA 1.539 13 residues pruned to eliminate duplicates Z: 10 15.739 1.949 0.562 0.867 1.000 1.000 CA 1.261 10 residues pruned to eliminate duplicates Z: 28 38.224 2.289 0.530 0.728 0.963 0.741 CA 1.776 28 residues pruned to eliminate duplicates Z: 11 3.423 1.596 0.582 0.230 0.800 0.600 CB 0.734 Z: 7 5.575 1.509 0.579 0.625 1.000 0.833 CB 0.849 7 residues pruned to eliminate duplicates Z: 8 4.566 1.678 0.091 0.517 0.857 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 22 30.939 2.229 0.781 0.665 0.952 0.619 CA 1.534 22 residues pruned to eliminate duplicates Z: 9 17.126 2.288 0.712 0.650 1.000 0.750 CA 1.343 9 residues pruned to eliminate duplicates Z: 30 42.425 2.254 0.835 0.623 0.966 0.586 CA 1.756 30 residues pruned to eliminate duplicates 6 1.593 1.304 0.210 0.448 1.000 0.600 CB 0.477 ? Z: 17 22.242 2.025 0.799 0.583 0.938 0.438 CB 1.502 11 residues pruned to eliminate duplicates Z: 36 49.140 2.294 0.872 0.647 0.971 0.600 CB 1.736 36 residues pruned to eliminate duplicates Z: 11 8.908 1.928 0.602 0.580 0.800 0.700 CB 1.056 11 residues pruned to eliminate duplicates Z: 11 9.817 1.678 0.885 0.561 0.900 0.900 CB 1.028 10 residues pruned to eliminate duplicates Z: 14 34.056 2.308 0.782 0.868 1.000 0.692 CB 1.678 14 residues pruned to eliminate duplicates Z: 14 23.719 2.182 0.628 0.875 0.923 0.923 CB 1.459 14 residues pruned to eliminate duplicates Z: 12 10.454 1.678 0.615 0.499 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 10 7.059 1.375 0.843 0.573 0.889 0.667 C 0.974 10 residues pruned to eliminate duplicates Z: 6 2.149 1.303 0.150 0.499 0.800 0.600 O 0.803 6 1.764 1.093 0.218 0.282 1.000 0.400 O 0.758 ? Z: 13 8.089 1.641 0.776 0.497 0.917 0.667 CB 0.877 13 residues pruned to eliminate duplicates Z: 19 35.520 2.212 0.651 0.904 1.000 0.889 CA 1.633 19 residues pruned to eliminate duplicates Z: 6 2.206 1.372 0.116 0.388 0.800 0.600 CB 0.907 Z: 7 2.243 1.412 0.139 0.318 0.833 0.833 CB 0.835 7 residues pruned to eliminate duplicates Z: 46 35.440 2.211 0.543 0.564 0.933 0.578 CB 1.560 46 residues pruned to eliminate duplicates Z: 87 48.721 2.187 0.602 0.523 0.953 0.616 CB 1.538 87 residues pruned to eliminate duplicates Z: 11 15.462 2.063 0.694 0.767 0.800 0.600 CB 1.380 11 residues pruned to eliminate duplicates Z: 67 49.416 2.213 0.689 0.589 0.939 0.591 CB 1.590 34 residues pruned to eliminate duplicates Z: 90 70.379 2.308 0.768 0.617 0.955 0.719 CB 1.714 90 residues pruned to eliminate duplicates Z: 47 52.924 2.284 0.869 0.654 0.957 0.739 CB 1.655 47 residues pruned to eliminate duplicates Z: 31 40.345 2.235 0.759 0.670 0.933 0.533 CB 1.715 31 residues pruned to eliminate duplicates Z: 30 40.641 2.133 0.815 0.652 1.000 0.690 CB 1.692 30 residues pruned to eliminate duplicates Z: 14 9.410 1.919 0.504 0.368 0.923 0.615 CB 1.129 14 residues pruned to eliminate duplicates Z: 14 11.652 1.946 0.536 0.596 0.846 0.538 CB 1.166 14 residues pruned to eliminate duplicates Z: 25 17.447 2.271 0.359 0.255 0.917 0.500 CB 1.667 11 residues pruned to eliminate duplicates Z: 25 28.213 2.200 0.831 0.469 0.833 0.667 CA 1.769 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 61 43.192 2.224 0.721 0.586 0.867 0.650 CB 1.548 61 residues pruned to eliminate duplicates Z: 17 10.384 1.828 0.802 0.388 0.812 0.438 CB 1.092 17 residues pruned to eliminate duplicates Z: 11 12.104 2.042 0.258 0.530 1.000 0.500 CA 1.447 12 residues pruned to eliminate duplicates Z: 6 4.957 1.802 0.420 0.585 0.600 0.200 CB 1.331 6 residues pruned to eliminate duplicates Z: 12 11.232 1.908 0.439 0.341 1.000 0.364 CA 1.467 12 residues pruned to eliminate duplicates Z: 27 18.656 2.051 0.435 0.461 0.923 0.500 CB 1.402 27 residues pruned to eliminate duplicates Z: 17 9.475 1.884 0.214 0.370 0.938 0.375 CB 1.271 17 residues pruned to eliminate duplicates Z: 9 21.754 2.175 0.666 0.905 1.000 0.875 CB 1.511 15 residues pruned to eliminate duplicates Z: 9 20.991 2.093 0.641 0.877 1.000 0.875 CB 1.569 9 residues pruned to eliminate duplicates Z: 10 12.860 2.010 0.692 0.633 1.000 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 10 17.372 2.095 0.595 0.702 0.889 0.778 CB 1.622 10 residues pruned to eliminate duplicates Z: 9 18.519 2.149 0.699 0.886 0.875 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 9 21.262 2.239 0.635 0.781 1.000 0.750 CB 1.603 9 residues pruned to eliminate duplicates Z: 9 12.859 2.033 0.652 0.662 0.875 0.625 CA 1.331 9 residues pruned to eliminate duplicates Z: 35 46.787 2.260 0.747 0.680 0.971 0.618 CB 1.775 35 residues pruned to eliminate duplicates Z: 81 54.907 2.277 0.572 0.586 0.950 0.650 CB 1.662 81 residues pruned to eliminate duplicates Z: 37 42.255 2.198 0.670 0.672 0.944 0.611 CB 1.734 37 residues pruned to eliminate duplicates Z: 60 47.127 2.230 0.713 0.535 0.932 0.661 CB 1.665 60 residues pruned to eliminate duplicates Z: 78 56.785 2.298 0.671 0.574 0.961 0.610 CB 1.634 47 residues pruned to eliminate duplicates Z: 6 3.911 1.626 0.523 0.314 1.000 0.600 C 0.868 6 residues pruned to eliminate duplicates Z: 54 50.208 2.351 0.787 0.548 0.887 0.623 CB 1.767 47 residues pruned to eliminate duplicates Z: 23 43.445 2.266 0.934 0.769 0.909 0.727 CA 1.831 23 residues pruned to eliminate duplicates Z: 35 47.155 2.264 0.817 0.702 0.941 0.676 CB 1.738 35 residues pruned to eliminate duplicates Z: 48 46.306 2.228 0.740 0.621 0.915 0.617 CB 1.700 48 residues pruned to eliminate duplicates Z: 77 58.394 2.319 0.655 0.575 0.961 0.645 CB 1.690 77 residues pruned to eliminate duplicates Z: 35 47.133 2.217 0.833 0.711 0.971 0.529 CB 1.692 35 residues pruned to eliminate duplicates Z: 85 62.652 2.279 0.798 0.589 0.940 0.679 CB 1.629 95 residues pruned to eliminate duplicates Z: 18 43.197 2.331 0.985 0.843 0.941 0.647 CA 1.791 18 residues pruned to eliminate duplicates Z: 54 46.830 2.333 0.702 0.517 0.887 0.509 CA 1.796 54 residues pruned to eliminate duplicates Z: 77 60.983 2.312 0.752 0.575 0.961 0.605 CB 1.672 85 residues pruned to eliminate duplicates Z: 21 40.692 2.350 0.660 0.837 1.000 0.600 CB 1.744 21 residues pruned to eliminate duplicates Z: 34 51.724 2.293 0.998 0.723 0.909 0.545 CB 1.768 34 residues pruned to eliminate duplicates Z: 58 46.653 2.275 0.720 0.523 0.930 0.561 CB 1.660 58 residues pruned to eliminate duplicates Z: 76 56.031 2.280 0.737 0.559 0.933 0.560 CB 1.653 76 residues pruned to eliminate duplicates Z: 97 53.973 2.191 0.672 0.545 0.927 0.521 CB 1.553 97 residues pruned to eliminate duplicates Z: 36 47.395 2.250 0.815 0.698 0.943 0.543 CB 1.737 36 residues pruned to eliminate duplicates Z: 35 47.900 2.251 0.916 0.683 0.971 0.588 CB 1.658 35 residues pruned to eliminate duplicates Z: 55 49.635 2.293 0.742 0.522 0.963 0.593 CB 1.719 55 residues pruned to eliminate duplicates Z: 76 59.045 2.314 0.756 0.579 0.920 0.560 CB 1.690 76 residues pruned to eliminate duplicates Z: 46 41.352 2.373 0.579 0.475 0.911 0.533 CA 1.852 46 residues pruned to eliminate duplicates Z: 56 42.953 2.281 0.599 0.510 0.927 0.509 CB 1.696 56 residues pruned to eliminate duplicates Z: 82 57.218 2.268 0.728 0.563 0.926 0.593 CB 1.647 82 residues pruned to eliminate duplicates Z: 54 49.094 2.370 0.702 0.542 0.887 0.585 CB 1.809 54 residues pruned to eliminate duplicates Z: 6 9.358 2.016 0.713 0.423 0.800 0.400 O 1.641 6 residues pruned to eliminate duplicates Z: 85 58.108 2.275 0.700 0.580 0.940 0.607 CB 1.613 85 residues pruned to eliminate duplicates Z: 39 55.558 2.391 0.839 0.657 0.947 0.526 CB 1.871 39 residues pruned to eliminate duplicates Z: 22 16.157 2.371 0.398 0.232 0.857 0.333 CA 1.695 22 residues pruned to eliminate duplicates Z: 79 52.719 2.270 0.618 0.551 0.949 0.551 CB 1.629 79 residues pruned to eliminate duplicates Z: 62 47.482 2.299 0.644 0.530 0.934 0.574 CB 1.671 62 residues pruned to eliminate duplicates Z: 17 13.370 2.112 0.578 0.259 0.875 0.375 CA 1.511 17 residues pruned to eliminate duplicates Z: 57 46.859 2.274 0.684 0.523 0.946 0.536 CB 1.689 57 residues pruned to eliminate duplicates Z: 56 27.812 2.123 0.455 0.505 0.909 0.691 CB 1.329 45 residues pruned to eliminate duplicates Z: 7 4.676 1.893 -0.010 0.442 1.000 0.667 CB 1.081 Z: 6 6.124 2.043 0.400 0.395 1.000 1.000 CB 1.070 13 residues pruned to eliminate duplicates Z: 78 55.165 2.301 0.661 0.574 0.935 0.688 CB 1.638 78 residues pruned to eliminate duplicates Z: 76 57.311 2.321 0.668 0.584 0.933 0.587 CB 1.689 76 residues pruned to eliminate duplicates Z: 55 28.434 2.162 0.508 0.455 0.889 0.519 CB 1.399 55 residues pruned to eliminate duplicates Z: 30 36.219 2.386 0.663 0.531 0.966 0.621 CB 1.702 30 residues pruned to eliminate duplicates Z: 81 54.704 2.260 0.701 0.558 0.938 0.675 CB 1.604 81 residues pruned to eliminate duplicates Z: 77 59.548 2.312 0.784 0.577 0.934 0.579 CB 1.645 77 residues pruned to eliminate duplicates Z: 75 59.714 2.326 0.763 0.590 0.919 0.568 CB 1.689 75 residues pruned to eliminate duplicates Z: 23 31.423 2.278 0.594 0.674 1.000 0.500 CB 1.572 23 residues pruned to eliminate duplicates Z: 78 54.067 2.248 0.788 0.564 0.896 0.584 CB 1.608 78 residues pruned to eliminate duplicates Z: 23 34.421 2.338 0.677 0.726 0.909 0.682 CB 1.679 23 residues pruned to eliminate duplicates Z: 20 37.390 2.361 0.685 0.784 1.000 0.632 CB 1.679 20 residues pruned to eliminate duplicates Z: 75 58.225 2.341 0.665 0.598 0.932 0.649 CB 1.696 75 residues pruned to eliminate duplicates Z: 22 30.580 2.298 0.684 0.718 0.905 0.571 CB 1.565 22 residues pruned to eliminate duplicates Z: 86 56.129 2.251 0.687 0.602 0.918 0.647 CB 1.585 86 residues pruned to eliminate duplicates Z: 43 32.023 2.157 0.602 0.600 0.952 0.667 CB 1.366 44 residues pruned to eliminate duplicates Z: 17 26.940 2.316 0.522 0.800 1.000 0.812 CB 1.470 17 residues pruned to eliminate duplicates Z: 22 33.207 2.356 0.527 0.716 1.000 0.857 CB 1.657 22 residues pruned to eliminate duplicates Z: 96 57.005 2.245 0.734 0.566 0.926 0.621 CB 1.522 96 residues pruned to eliminate duplicates Z: 97 58.670 2.254 0.686 0.562 0.927 0.583 CB 1.601 97 residues pruned to eliminate duplicates Z: 97 54.999 2.237 0.634 0.567 0.927 0.646 CB 1.552 97 residues pruned to eliminate duplicates Z: 43 33.551 2.324 0.657 0.466 0.881 0.571 CB 1.579 43 residues pruned to eliminate duplicates Z: 36 29.672 2.122 0.733 0.578 0.914 0.657 CB 1.383 36 residues pruned to eliminate duplicates Z: 23 34.212 2.256 0.781 0.666 0.955 0.682 CB 1.631 23 residues pruned to eliminate duplicates Z: 37 31.217 2.147 0.634 0.514 0.917 0.639 CA 1.596 37 residues pruned to eliminate duplicates Z: 97 66.134 2.285 0.729 0.608 0.927 0.604 CB 1.664 97 residues pruned to eliminate duplicates Z: 38 48.157 2.278 0.744 0.695 0.946 0.676 CA 1.763 38 residues pruned to eliminate duplicates Z: 37 54.149 2.307 0.843 0.698 1.000 0.694 CB 1.772 37 residues pruned to eliminate duplicates Z: 8 10.182 1.978 0.773 0.574 0.857 0.429 CA 1.192 8 residues pruned to eliminate duplicates Z: 37 45.553 2.338 0.630 0.686 0.917 0.694 CA 1.833 37 residues pruned to eliminate duplicates Z: 37 43.378 2.297 0.578 0.680 0.944 0.722 CA 1.789 37 residues pruned to eliminate duplicates Z: 48 53.444 2.322 0.828 0.627 0.936 0.596 CB 1.741 48 residues pruned to eliminate duplicates Z: 7 6.413 1.962 0.325 0.467 0.833 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 30 47.428 2.383 0.721 0.701 1.000 0.690 CB 1.788 30 residues pruned to eliminate duplicates Z: 50 47.509 2.321 0.598 0.604 0.980 0.633 CB 1.692 61 residues pruned to eliminate duplicates Z: 37 49.945 2.328 0.687 0.703 0.972 0.722 CA 1.812 37 residues pruned to eliminate duplicates Z: 48 48.386 2.344 0.669 0.617 0.936 0.638 CB 1.724 48 residues pruned to eliminate duplicates Z: 23 28.084 2.185 0.736 0.513 1.000 0.500 CB 1.558 23 residues pruned to eliminate duplicates Z: 23 32.295 2.233 0.452 0.803 0.955 0.727 CA 1.707 23 residues pruned to eliminate duplicates Z: 48 43.744 2.250 0.664 0.594 0.979 0.681 CB 1.591 48 residues pruned to eliminate duplicates Z: 49 53.788 2.278 0.731 0.645 1.000 0.604 CB 1.720 49 residues pruned to eliminate duplicates Z: 48 54.171 2.322 0.774 0.627 0.979 0.660 CB 1.738 48 residues pruned to eliminate duplicates Z: 37 52.022 2.345 0.788 0.662 0.972 0.639 CA 1.831 37 residues pruned to eliminate duplicates Z: 37 48.289 2.348 0.709 0.670 0.944 0.722 CA 1.814 37 residues pruned to eliminate duplicates Z: 37 51.680 2.355 0.844 0.690 0.917 0.750 CA 1.818 37 residues pruned to eliminate duplicates Z: 20 42.237 2.367 0.514 0.895 1.000 0.947 CA 1.937 20 residues pruned to eliminate duplicates Z: 37 50.446 2.337 0.782 0.647 0.972 0.639 CB 1.809 37 residues pruned to eliminate duplicates Z: 48 46.312 2.335 0.559 0.591 1.000 0.681 CB 1.701 48 residues pruned to eliminate duplicates Z: 37 53.194 2.346 0.824 0.694 0.944 0.722 CB 1.837 37 residues pruned to eliminate duplicates Z: 37 56.687 2.366 0.891 0.674 0.972 0.694 CA 1.850 37 residues pruned to eliminate duplicates Z: 48 50.217 2.345 0.670 0.622 0.979 0.681 CB 1.704 48 residues pruned to eliminate duplicates Z: 38 48.078 2.294 0.789 0.643 0.946 0.649 CA 1.781 38 residues pruned to eliminate duplicates Z: 43 36.690 2.166 0.638 0.538 0.952 0.571 CB 1.614 43 residues pruned to eliminate duplicates Z: 38 43.844 2.294 0.762 0.674 0.892 0.757 CB 1.703 38 residues pruned to eliminate duplicates Z: 49 52.383 2.311 0.774 0.611 0.979 0.604 CB 1.696 49 residues pruned to eliminate duplicates Z: 70 64.398 2.297 0.824 0.632 0.971 0.580 CB 1.684 70 residues pruned to eliminate duplicates Z: 37 50.241 2.336 0.779 0.669 0.972 0.583 CB 1.773 37 residues pruned to eliminate duplicates Z: 69 56.399 2.278 0.784 0.637 0.926 0.559 CB 1.598 69 residues pruned to eliminate duplicates Z: 47 53.584 2.361 0.851 0.604 0.957 0.543 CB 1.712 47 residues pruned to eliminate duplicates Z: 48 54.654 2.346 0.800 0.600 1.000 0.596 CB 1.717 48 residues pruned to eliminate duplicates Z: 48 51.453 2.351 0.719 0.597 0.979 0.596 CB 1.730 48 residues pruned to eliminate duplicates Z: 14 13.578 2.088 0.494 0.437 0.846 0.538 CA 1.522 14 residues pruned to eliminate duplicates Z: 14 12.858 2.169 0.461 0.331 0.923 0.462 CB 1.467 14 residues pruned to eliminate duplicates Z: 49 47.976 2.275 0.715 0.602 0.938 0.562 CB 1.717 49 residues pruned to eliminate duplicates Z: 49 50.605 2.299 0.747 0.618 0.958 0.708 CB 1.697 49 residues pruned to eliminate duplicates Z: 91 71.113 2.335 0.838 0.599 0.911 0.633 CB 1.744 91 residues pruned to eliminate duplicates Z: 94 70.008 2.318 0.776 0.609 0.946 0.613 CB 1.681 94 residues pruned to eliminate duplicates Z: 47 48.747 2.307 0.645 0.631 0.957 0.674 CB 1.752 47 residues pruned to eliminate duplicates Z: 61 45.773 2.259 0.818 0.523 0.883 0.650 CB 1.592 61 residues pruned to eliminate duplicates Z: 49 50.049 2.288 0.907 0.591 0.917 0.583 CA 1.656 49 residues pruned to eliminate duplicates Z: 94 70.160 2.340 0.763 0.608 0.935 0.710 CB 1.701 94 residues pruned to eliminate duplicates Z: 49 49.488 2.290 0.772 0.603 0.917 0.667 CA 1.742 49 residues pruned to eliminate duplicates Z: 62 40.810 2.197 0.681 0.529 0.852 0.607 CB 1.613 62 residues pruned to eliminate duplicates Z: 42 49.621 2.374 0.868 0.617 0.878 0.585 CA 1.782 42 residues pruned to eliminate duplicates Z: 43 50.117 2.327 0.834 0.631 0.952 0.667 CB 1.683 43 residues pruned to eliminate duplicates Z: 46 47.127 2.271 0.947 0.612 0.911 0.733 CB 1.568 46 residues pruned to eliminate duplicates Z: 44 43.023 2.368 0.767 0.599 0.837 0.628 CA 1.703 44 residues pruned to eliminate duplicates Z: 43 45.002 2.343 0.783 0.613 0.881 0.667 CB 1.696 43 residues pruned to eliminate duplicates Z: 48 48.126 2.294 0.905 0.595 0.872 0.638 CB 1.682 48 residues pruned to eliminate duplicates Z: 27 33.097 2.234 0.811 0.664 0.885 0.692 CB 1.559 27 residues pruned to eliminate duplicates Z: 43 54.077 2.322 0.995 0.634 0.952 0.762 CA 1.668 43 residues pruned to eliminate duplicates Z: 43 48.075 2.323 0.782 0.623 0.952 0.690 CB 1.675 43 residues pruned to eliminate duplicates Z: 47 52.877 2.317 0.900 0.617 0.957 0.696 CA 1.658 47 residues pruned to eliminate duplicates Z: 24 34.578 2.280 0.694 0.713 0.957 0.739 CA 1.609 24 residues pruned to eliminate duplicates Z: 21 39.759 2.352 0.902 0.760 0.950 0.750 CA 1.660 21 residues pruned to eliminate duplicates Z: 24 36.798 2.238 0.825 0.735 1.000 0.652 CB 1.522 24 residues pruned to eliminate duplicates Z: 25 32.421 2.237 0.735 0.666 0.917 0.625 CA 1.596 25 residues pruned to eliminate duplicates Z: 54 39.728 2.259 0.720 0.528 0.868 0.642 CB 1.574 54 residues pruned to eliminate duplicates Z: 48 54.035 2.346 0.897 0.596 0.936 0.660 CB 1.726 48 residues pruned to eliminate duplicates Z: 49 51.443 2.313 0.785 0.617 0.938 0.688 CA 1.717 49 residues pruned to eliminate duplicates Z: 59 49.782 2.283 0.784 0.570 0.931 0.621 CB 1.612 59 residues pruned to eliminate duplicates Z: 43 41.803 2.324 0.705 0.576 0.881 0.643 CA 1.717 43 residues pruned to eliminate duplicates Z: 47 48.394 2.322 0.789 0.609 0.935 0.652 CB 1.656 47 residues pruned to eliminate duplicates Z: 34 45.701 2.395 0.813 0.631 0.909 0.818 CA 1.783 34 residues pruned to eliminate duplicates Z: 46 43.417 2.284 0.688 0.597 0.933 0.600 CB 1.640 46 residues pruned to eliminate duplicates Z: 46 39.193 2.247 0.611 0.596 0.889 0.578 CA 1.656 46 residues pruned to eliminate duplicates Z: 26 32.223 2.336 0.759 0.493 0.920 0.640 CB 1.717 26 residues pruned to eliminate duplicates Z: 24 23.336 2.091 0.852 0.411 0.870 0.435 CA 1.587 24 residues pruned to eliminate duplicates Z: 48 47.819 2.299 0.805 0.596 0.894 0.660 CB 1.716 48 residues pruned to eliminate duplicates Z: 51 48.073 2.250 0.851 0.574 0.920 0.660 CB 1.652 51 residues pruned to eliminate duplicates Z: 44 46.234 2.324 0.740 0.605 0.953 0.698 CB 1.655 44 residues pruned to eliminate duplicates Z: 46 41.039 2.275 0.667 0.582 0.911 0.733 CA 1.636 46 residues pruned to eliminate duplicates Z: 23 26.429 2.350 0.746 0.445 0.864 0.727 CA 1.682 23 residues pruned to eliminate duplicates Z: 54 46.974 2.325 0.808 0.551 0.906 0.698 CB 1.612 54 residues pruned to eliminate duplicates Z: 42 48.582 2.333 0.788 0.636 0.927 0.756 CB 1.728 42 residues pruned to eliminate duplicates Z: 46 47.163 2.324 0.801 0.590 0.956 0.756 CB 1.613 46 residues pruned to eliminate duplicates Z: 43 46.374 2.342 0.770 0.619 0.905 0.738 CB 1.705 43 residues pruned to eliminate duplicates Z: 51 43.881 2.229 0.890 0.581 0.880 0.640 CB 1.549 51 residues pruned to eliminate duplicates Z: 42 50.152 2.379 0.788 0.646 0.927 0.756 CA 1.733 42 residues pruned to eliminate duplicates Z: 25 17.338 1.977 0.649 0.471 0.875 0.375 CB 1.278 25 residues pruned to eliminate duplicates Z: 8 6.721 1.966 0.477 0.352 0.857 0.429 CB 1.197 8 residues pruned to eliminate duplicates Z: 47 46.397 2.306 0.692 0.604 0.935 0.674 CB 1.700 47 residues pruned to eliminate duplicates Z: 12 13.409 2.034 0.522 0.614 1.000 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 46 50.343 2.359 0.740 0.618 0.933 0.667 CB 1.752 46 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 8 B: 76 C: 11 D: 105 CC for partial structure against native data = 35.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1834 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 45.002 2.359 0.886 0.850 1.000 0.765 CA 1.818 B: 19 31.349 2.237 0.486 0.853 0.944 0.889 CA 1.739 C: 18 23.603 2.250 0.547 0.765 0.882 0.647 CB 1.474 D: 49 48.277 2.288 0.831 0.614 0.938 0.688 CB 1.593 E: 20 47.227 2.343 0.741 0.881 1.000 0.895 CB 1.923 18 residues pruned to eliminate duplicates F: 20 42.498 2.344 0.606 0.879 1.000 0.895 CA 1.878 20 residues pruned to eliminate duplicates G: 14 30.345 2.308 0.971 0.780 0.923 0.769 CB 1.565 16 residues pruned to eliminate duplicates H: 17 33.121 2.327 0.599 0.879 0.938 0.812 CA 1.722 17 residues pruned to eliminate duplicates I: 21 34.990 2.336 0.495 0.788 1.000 0.750 CA 1.739 21 residues pruned to eliminate duplicates J: 21 41.136 2.302 0.577 0.875 1.000 0.950 CB 1.843 21 residues pruned to eliminate duplicates K: 21 33.431 2.223 0.590 0.759 0.950 0.600 CB 1.768 21 residues pruned to eliminate duplicates L: 21 43.647 2.294 0.751 0.868 1.000 0.650 CB 1.777 21 residues pruned to eliminate duplicates M: 27 22.271 2.041 0.520 0.470 0.923 0.500 CB 1.572 9 residues pruned to eliminate duplicates N: 19 37.787 2.280 0.628 0.861 1.000 0.944 CA 1.764 18 residues pruned to eliminate duplicates O: 21 36.940 2.270 0.494 0.885 1.000 0.950 CB 1.758 21 residues pruned to eliminate duplicates P: 20 36.195 2.410 0.494 0.827 0.947 0.789 CA 1.834 18 residues pruned to eliminate duplicates Q: 60 42.516 2.230 0.721 0.530 0.881 0.542 CB 1.589 49 residues pruned to eliminate duplicates R: 14 28.687 2.408 0.535 0.840 1.000 0.923 CB 1.606 14 residues pruned to eliminate duplicates S: 16 24.413 2.157 0.813 0.873 1.000 0.800 CB 1.174 16 residues pruned to eliminate duplicates T: 21 42.563 2.281 0.757 0.863 1.000 0.800 CB 1.742 21 residues pruned to eliminate duplicates U: 21 41.086 2.278 0.661 0.818 1.000 0.600 CB 1.843 21 residues pruned to eliminate duplicates V: 18 25.503 2.040 0.586 0.792 1.000 0.706 CB 1.480 17 residues pruned to eliminate duplicates W: 21 33.535 2.303 0.443 0.827 1.000 0.800 CA 1.700 21 residues pruned to eliminate duplicates X: 17 27.275 2.190 0.603 0.847 1.000 0.812 CB 1.442 17 residues pruned to eliminate duplicates Y: 37 47.511 2.318 0.734 0.699 0.917 0.639 CA 1.791 39 residues pruned to eliminate duplicates Z: 8 17.001 2.116 0.536 0.880 1.000 0.429 CA 1.432 Z: 15 26.648 2.290 0.454 0.826 1.000 0.571 CB 1.612 15 residues pruned to eliminate duplicates Z: 17 24.627 2.237 0.496 0.785 0.938 0.812 CB 1.527 17 residues pruned to eliminate duplicates Z: 20 38.403 2.331 0.482 0.858 1.000 0.579 CB 1.879 20 residues pruned to eliminate duplicates Z: 45 41.716 2.275 0.918 0.586 0.864 0.614 CB 1.537 45 residues pruned to eliminate duplicates Z: 27 20.169 2.029 0.830 0.482 0.808 0.462 CB 1.343 27 residues pruned to eliminate duplicates Z: 20 49.688 2.351 0.817 0.887 1.000 0.947 CB 1.924 21 residues pruned to eliminate duplicates Z: 9 18.729 2.150 0.781 0.864 0.875 0.875 CB 1.448 8 residues pruned to eliminate duplicates Z: 11 21.043 2.374 0.254 0.765 1.000 0.800 CB 1.766 11 residues pruned to eliminate duplicates Z: 43 32.815 2.208 0.573 0.647 0.952 0.667 CB 1.335 27 residues pruned to eliminate duplicates Z: 10 16.436 2.115 0.324 0.820 0.889 0.556 CA 1.667 10 residues pruned to eliminate duplicates Z: 55 41.404 2.244 0.688 0.533 0.926 0.500 CB 1.555 55 residues pruned to eliminate duplicates Z: 37 48.329 2.370 0.674 0.705 0.917 0.750 CB 1.839 37 residues pruned to eliminate duplicates Z: 58 43.174 2.204 0.790 0.577 0.877 0.579 CB 1.534 58 residues pruned to eliminate duplicates Z: 22 32.269 2.320 0.543 0.742 1.000 0.714 CB 1.585 23 residues pruned to eliminate duplicates Z: 18 40.885 2.416 0.645 0.819 1.000 0.882 CA 1.892 18 residues pruned to eliminate duplicates Z: 19 33.628 2.330 0.486 0.793 1.000 0.889 CB 1.771 19 residues pruned to eliminate duplicates Z: 18 43.776 2.357 0.896 0.845 0.941 0.706 CA 1.877 20 residues pruned to eliminate duplicates Z: 21 35.059 2.255 0.511 0.837 0.950 0.850 CA 1.811 21 residues pruned to eliminate duplicates Z: 21 37.055 2.287 0.532 0.859 1.000 0.800 CB 1.739 21 residues pruned to eliminate duplicates Z: 36 52.448 2.369 0.712 0.715 0.971 0.743 CA 1.852 36 residues pruned to eliminate duplicates Z: 16 25.646 2.295 0.447 0.836 0.933 0.867 CB 1.600 16 residues pruned to eliminate duplicates Z: 16 28.065 2.244 1.038 0.799 0.933 0.800 CB 1.307 16 residues pruned to eliminate duplicates Z: 13 14.639 1.831 0.818 0.808 1.000 0.583 CB 0.971 13 residues pruned to eliminate duplicates Z: 21 33.703 2.340 0.390 0.815 1.000 0.800 CA 1.761 19 residues pruned to eliminate duplicates Z: 17 26.711 2.227 0.846 0.769 0.938 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 11 15.472 1.857 0.703 0.765 1.000 0.700 CB 1.223 10 residues pruned to eliminate duplicates Z: 9 18.164 1.877 0.846 0.909 1.000 0.875 CA 1.315 9 residues pruned to eliminate duplicates Z: 19 45.772 2.309 1.022 0.868 0.944 0.667 CB 1.788 19 residues pruned to eliminate duplicates Z: 96 55.642 2.255 0.682 0.525 0.905 0.632 CB 1.622 83 residues pruned to eliminate duplicates Z: 49 54.057 2.326 0.728 0.623 1.000 0.646 CB 1.729 37 residues pruned to eliminate duplicates Z: 18 21.257 2.141 0.690 0.577 0.941 0.765 CB 1.405 18 residues pruned to eliminate duplicates Z: 47 47.781 2.277 0.773 0.644 0.935 0.739 CA 1.632 47 residues pruned to eliminate duplicates Z: 44 34.045 2.221 0.606 0.605 0.907 0.581 CB 1.453 44 residues pruned to eliminate duplicates Z: 21 35.439 2.235 0.590 0.869 1.000 0.700 CB 1.630 21 residues pruned to eliminate duplicates Z: 22 34.309 2.350 0.650 0.758 0.952 0.619 CB 1.612 22 residues pruned to eliminate duplicates Z: 21 38.375 2.329 0.714 0.798 0.950 0.550 CB 1.744 21 residues pruned to eliminate duplicates Z: 48 50.346 2.346 0.764 0.638 0.936 0.638 CB 1.665 48 residues pruned to eliminate duplicates Z: 9 18.213 2.088 0.772 0.859 0.875 0.500 CA 1.464 9 residues pruned to eliminate duplicates Z: 13 24.473 2.305 0.448 0.848 1.000 0.917 CB 1.570 13 residues pruned to eliminate duplicates Z: 14 33.378 2.369 0.537 0.873 1.000 0.923 CB 1.853 14 residues pruned to eliminate duplicates Z: 93 49.659 2.266 0.528 0.548 0.902 0.522 CB 1.581 93 residues pruned to eliminate duplicates Z: 14 11.064 2.124 0.491 0.331 0.769 0.385 CB 1.516 14 residues pruned to eliminate duplicates Z: 55 42.657 2.265 0.652 0.533 0.944 0.556 CB 1.590 55 residues pruned to eliminate duplicates Z: 25 22.712 2.115 0.858 0.514 0.750 0.542 CB 1.551 25 residues pruned to eliminate duplicates Z: 17 26.960 2.203 0.615 0.820 0.938 0.625 CB 1.531 17 residues pruned to eliminate duplicates Z: 29 46.957 2.365 0.747 0.742 0.964 0.714 CA 1.794 29 residues pruned to eliminate duplicates Z: 14 9.134 2.085 0.299 0.358 0.692 0.231 CB 1.573 14 residues pruned to eliminate duplicates Z: 8 7.671 1.970 0.299 0.482 0.857 0.429 CB 1.347 Z: 56 44.992 2.295 0.720 0.559 0.909 0.673 CB 1.596 56 residues pruned to eliminate duplicates Z: 48 51.916 2.331 0.684 0.624 0.979 0.638 CB 1.754 48 residues pruned to eliminate duplicates Z: 9 15.983 2.134 0.575 0.890 0.875 0.875 CB 1.382 9 residues pruned to eliminate duplicates Z: 10 13.880 2.106 0.394 0.764 0.889 0.778 CA 1.403 10 residues pruned to eliminate duplicates Z: 21 37.755 2.284 0.492 0.864 1.000 1.000 CB 1.817 21 residues pruned to eliminate duplicates Z: 28 49.472 2.338 0.853 0.758 0.963 0.667 CB 1.813 28 residues pruned to eliminate duplicates Z: 6 10.144 1.786 0.509 0.775 1.000 0.600 CA 1.321 6 residues pruned to eliminate duplicates Z: 55 42.137 2.289 0.702 0.538 0.870 0.611 CB 1.629 55 residues pruned to eliminate duplicates Z: 32 30.935 2.276 0.587 0.650 0.968 0.677 CB 1.383 32 residues pruned to eliminate duplicates Z: 21 46.410 2.281 0.789 0.877 1.000 0.900 CB 1.847 21 residues pruned to eliminate duplicates Z: 9 14.540 2.144 0.201 0.854 1.000 0.875 CB 1.475 9 residues pruned to eliminate duplicates Z: 48 51.667 2.350 0.676 0.616 1.000 0.638 CB 1.714 48 residues pruned to eliminate duplicates Z: 43 20.706 2.067 0.384 0.499 0.857 0.571 CB 1.304 43 residues pruned to eliminate duplicates Z: 8 7.679 1.840 0.231 0.751 0.857 0.429 CA 1.195 8 residues pruned to eliminate duplicates Z: 16 25.538 2.181 0.499 0.807 1.000 0.667 CB 1.544 16 residues pruned to eliminate duplicates Z: 17 21.827 2.172 0.583 0.788 0.938 0.562 CB 1.315 17 residues pruned to eliminate duplicates Z: 9 17.865 2.057 0.668 0.808 1.000 0.875 CB 1.407 9 residues pruned to eliminate duplicates Z: 16 31.080 2.365 0.657 0.805 1.000 0.800 CB 1.569 16 residues pruned to eliminate duplicates Z: 19 30.870 2.335 0.454 0.820 0.889 0.833 CA 1.827 19 residues pruned to eliminate duplicates Z: 15 16.777 2.020 0.430 0.847 0.929 0.714 CB 1.241 15 residues pruned to eliminate duplicates Z: 17 30.369 2.236 0.842 0.807 0.938 0.562 CB 1.505 17 residues pruned to eliminate duplicates Z: 20 41.219 2.421 0.644 0.821 0.947 0.789 CB 1.898 20 residues pruned to eliminate duplicates Z: 17 25.845 2.225 0.776 0.801 0.938 0.750 CB 1.340 17 residues pruned to eliminate duplicates Z: 18 23.177 2.151 0.704 0.780 0.882 0.706 CB 1.359 18 residues pruned to eliminate duplicates Z: 21 34.554 2.241 0.844 0.813 0.900 0.650 CB 1.582 21 residues pruned to eliminate duplicates Z: 27 17.175 2.079 0.504 0.522 0.846 0.500 CB 1.246 27 residues pruned to eliminate duplicates Z: 12 11.373 1.930 0.530 0.456 0.818 0.727 CB 1.485 8 residues pruned to eliminate duplicates Z: 6 10.555 1.872 0.621 0.830 1.000 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 9 9.518 2.030 0.502 0.383 1.000 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 14 30.801 2.361 0.449 0.849 1.000 0.923 CB 1.850 14 residues pruned to eliminate duplicates Z: 36 33.513 2.226 0.576 0.581 0.914 0.714 CB 1.634 36 residues pruned to eliminate duplicates Z: 60 48.603 2.302 0.654 0.579 0.932 0.627 CB 1.652 60 residues pruned to eliminate duplicates Z: 55 40.089 2.291 0.470 0.503 0.944 0.593 CB 1.710 55 residues pruned to eliminate duplicates Z: 9 20.084 2.156 0.737 0.880 0.875 0.750 CB 1.570 10 residues pruned to eliminate duplicates Z: 13 9.846 1.824 0.685 0.443 0.833 0.417 CB 1.177 13 residues pruned to eliminate duplicates Z: 14 18.782 2.122 0.527 0.849 0.923 0.923 CB 1.290 14 residues pruned to eliminate duplicates Z: 17 24.344 2.211 0.811 0.778 0.938 0.750 CB 1.269 17 residues pruned to eliminate duplicates Z: 46 54.410 2.332 0.878 0.635 0.956 0.711 CB 1.707 46 residues pruned to eliminate duplicates Z: 10 9.240 2.011 0.380 0.564 0.778 0.556 CA 1.340 7 residues pruned to eliminate duplicates Z: 21 28.024 2.169 0.435 0.879 0.850 0.650 CB 1.717 21 residues pruned to eliminate duplicates Z: 136 65.736 2.252 0.654 0.558 0.933 0.644 CB 1.538 136 residues pruned to eliminate duplicates Z: 9 22.460 2.081 0.889 0.904 1.000 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 57 34.273 2.179 0.643 0.538 0.929 0.607 CB 1.327 56 residues pruned to eliminate duplicates Z: 18 29.683 2.255 0.858 0.579 0.941 0.647 CB 1.692 18 residues pruned to eliminate duplicates Z: 8 6.963 1.839 0.402 0.691 0.714 0.429 CA 1.199 8 residues pruned to eliminate duplicates Z: 24 16.518 1.945 0.764 0.498 0.826 0.565 CB 1.217 24 residues pruned to eliminate duplicates Z: 17 21.381 2.318 0.434 0.766 0.875 0.625 CB 1.452 17 residues pruned to eliminate duplicates Z: 49 50.973 2.294 0.749 0.603 0.979 0.604 CB 1.699 49 residues pruned to eliminate duplicates Z: 15 13.622 2.097 0.543 0.564 0.929 0.714 CB 1.139 15 residues pruned to eliminate duplicates Z: 7 8.433 1.661 0.545 0.814 0.833 0.667 CA 1.225 7 residues pruned to eliminate duplicates Z: 49 49.447 2.302 0.691 0.624 0.958 0.750 CB 1.701 48 residues pruned to eliminate duplicates Z: 10 10.195 2.006 0.409 0.545 0.889 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 33 31.710 2.076 0.688 0.653 0.875 0.688 CA 1.586 33 residues pruned to eliminate duplicates Z: 37 35.515 2.197 0.648 0.644 0.889 0.667 CB 1.607 37 residues pruned to eliminate duplicates Z: 17 27.168 2.140 0.935 0.846 0.938 0.750 CB 1.299 17 residues pruned to eliminate duplicates Z: 20 47.768 2.338 0.812 0.886 1.000 0.737 CB 1.865 20 residues pruned to eliminate duplicates Z: 36 43.771 2.328 0.626 0.657 0.943 0.743 CB 1.791 36 residues pruned to eliminate duplicates Z: 46 52.525 2.355 0.743 0.626 0.956 0.689 CB 1.772 46 residues pruned to eliminate duplicates Z: 43 29.732 2.275 0.453 0.482 0.905 0.452 CB 1.562 43 residues pruned to eliminate duplicates Z: 10 19.398 2.040 0.692 0.822 1.000 0.889 CA 1.417 Z: 9 15.080 2.078 0.380 0.821 1.000 0.875 CB 1.408 9 residues pruned to eliminate duplicates Z: 17 28.372 2.297 0.538 0.799 0.938 0.688 CB 1.649 17 residues pruned to eliminate duplicates Z: 17 25.441 2.258 0.795 0.790 0.875 0.625 CB 1.390 17 residues pruned to eliminate duplicates Z: 52 48.703 2.310 0.662 0.597 0.941 0.686 CB 1.722 52 residues pruned to eliminate duplicates Z: 26 23.891 2.126 0.368 0.674 0.960 0.640 CB 1.458 26 residues pruned to eliminate duplicates Z: 28 44.514 2.253 0.817 0.752 0.963 0.741 CB 1.735 28 residues pruned to eliminate duplicates Z: 15 9.964 1.947 0.380 0.416 0.714 0.500 CB 1.515 15 residues pruned to eliminate duplicates Z: 9 17.944 2.158 0.383 0.873 1.000 0.875 CB 1.548 9 residues pruned to eliminate duplicates Z: 34 45.937 2.307 0.823 0.670 0.939 0.727 CB 1.730 37 residues pruned to eliminate duplicates Z: 12 23.846 2.359 0.287 0.825 1.000 0.909 CB 1.787 12 residues pruned to eliminate duplicates Z: 10 8.809 2.245 0.185 0.469 0.778 0.444 CB 1.465 10 residues pruned to eliminate duplicates Z: 44 33.649 2.212 0.676 0.597 0.930 0.651 CB 1.356 44 residues pruned to eliminate duplicates Z: 21 39.805 2.234 0.903 0.859 0.950 0.850 CB 1.622 21 residues pruned to eliminate duplicates Z: 18 37.824 2.204 0.926 0.861 0.941 0.588 CB 1.687 18 residues pruned to eliminate duplicates Z: 16 23.642 2.106 0.400 0.852 1.000 0.667 CB 1.532 16 residues pruned to eliminate duplicates Z: 21 12.211 2.189 0.507 0.333 0.800 0.550 CB 1.242 21 residues pruned to eliminate duplicates Z: 7 8.196 1.848 0.283 0.842 1.000 0.833 CB 1.052 7 residues pruned to eliminate duplicates Z: 16 15.810 2.092 0.528 0.524 0.933 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 14 12.549 1.972 0.573 0.466 0.846 0.462 CB 1.374 14 residues pruned to eliminate duplicates Z: 14 24.701 2.141 0.874 0.848 0.923 0.769 CB 1.372 14 residues pruned to eliminate duplicates Z: 11 13.337 2.095 0.585 0.453 1.000 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 22 27.663 2.314 0.439 0.737 0.905 0.524 CB 1.620 22 residues pruned to eliminate duplicates Z: 23 17.783 2.025 0.732 0.479 0.909 0.545 CB 1.214 23 residues pruned to eliminate duplicates Z: 12 9.777 1.830 0.663 0.503 0.909 0.727 CB 1.062 12 residues pruned to eliminate duplicates Z: 30 40.526 2.284 0.474 0.758 0.966 0.793 CA 1.839 30 residues pruned to eliminate duplicates Z: 36 29.862 2.244 0.500 0.577 0.943 0.686 CB 1.477 36 residues pruned to eliminate duplicates Z: 8 7.972 1.973 0.365 0.459 0.857 0.571 CA 1.361 8 residues pruned to eliminate duplicates Z: 43 38.312 2.286 0.605 0.581 0.905 0.524 CB 1.648 43 residues pruned to eliminate duplicates Z: 12 12.613 2.042 0.224 0.793 1.000 0.636 CA 1.177 12 residues pruned to eliminate duplicates Z: 38 27.999 2.281 0.399 0.498 0.946 0.649 CB 1.528 38 residues pruned to eliminate duplicates Z: 48 31.590 2.232 0.497 0.554 0.936 0.660 CB 1.398 48 residues pruned to eliminate duplicates Z: 19 33.719 2.240 0.852 0.686 0.944 0.667 CA 1.710 29 residues pruned to eliminate duplicates Z: 59 28.564 2.139 0.468 0.486 0.931 0.655 CB 1.301 59 residues pruned to eliminate duplicates Z: 20 14.091 2.164 0.372 0.347 0.842 0.316 CB 1.526 20 residues pruned to eliminate duplicates Z: 6 8.099 1.755 0.067 0.808 1.000 0.600 CA 1.478 6 residues pruned to eliminate duplicates Z: 6 4.017 1.883 0.431 0.497 0.600 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 19 24.532 2.179 0.491 0.682 1.000 0.556 CB 1.506 19 residues pruned to eliminate duplicates Z: 37 31.510 2.146 0.825 0.500 0.806 0.667 CA 1.664 37 residues pruned to eliminate duplicates Z: 8 16.623 2.062 0.471 0.858 1.000 0.571 CA 1.527 8 residues pruned to eliminate duplicates Z: 23 14.336 2.023 0.695 0.502 0.727 0.500 CB 1.223 23 residues pruned to eliminate duplicates Z: 14 18.345 1.862 0.876 0.627 0.923 0.538 CA 1.400 Z: 8 14.053 2.233 0.239 0.829 1.000 0.857 CB 1.445 8 residues pruned to eliminate duplicates Z: 44 48.029 2.252 0.776 0.664 0.930 0.628 CB 1.692 58 residues pruned to eliminate duplicates Z: 30 50.053 2.353 0.892 0.728 0.966 0.655 CA 1.761 30 residues pruned to eliminate duplicates Z: 48 51.825 2.309 0.755 0.621 0.957 0.681 CB 1.738 48 residues pruned to eliminate duplicates Z: 27 14.392 1.730 0.589 0.420 0.885 0.577 CB 1.261 Z: 48 58.956 2.316 0.828 0.640 1.000 0.574 CB 1.782 49 residues pruned to eliminate duplicates Z: 15 18.621 2.016 0.748 0.813 0.929 0.714 CB 1.159 15 residues pruned to eliminate duplicates Z: 32 32.451 2.249 0.645 0.648 0.935 0.774 CB 1.467 32 residues pruned to eliminate duplicates Z: 8 13.604 2.100 0.845 0.706 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 17 20.350 2.234 0.532 0.737 0.875 0.750 CB 1.374 17 residues pruned to eliminate duplicates Z: 31 32.285 2.259 0.599 0.668 0.967 0.733 CB 1.445 31 residues pruned to eliminate duplicates Z: 17 22.451 2.039 0.857 0.812 0.875 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 29 12.676 1.884 0.390 0.446 0.821 0.429 CB 1.178 29 residues pruned to eliminate duplicates Z: 23 35.183 2.232 0.867 0.571 1.000 0.591 CB 1.681 24 residues pruned to eliminate duplicates Z: 10 15.073 1.958 0.741 0.850 1.000 0.667 CA 1.091 10 residues pruned to eliminate duplicates Z: 7 6.959 1.972 0.833 0.378 0.833 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 9 9.896 1.877 0.295 0.716 1.000 0.625 CB 1.184 9 residues pruned to eliminate duplicates Z: 50 33.896 2.153 0.629 0.597 0.959 0.653 CB 1.311 50 residues pruned to eliminate duplicates Z: 14 16.871 2.067 0.607 0.514 0.923 0.615 CA 1.504 14 residues pruned to eliminate duplicates Z: 9 8.349 1.929 0.769 0.397 0.875 0.250 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 5.075 1.813 0.164 0.385 1.000 0.625 CA 0.961 9 residues pruned to eliminate duplicates Z: 9 8.988 1.984 0.449 0.550 0.875 0.750 CB 1.202 9 residues pruned to eliminate duplicates Z: 9 7.724 2.103 0.391 0.295 0.750 0.500 CA 1.566 9 residues pruned to eliminate duplicates Z: 20 18.421 2.045 0.697 0.611 0.895 0.579 CB 1.225 20 residues pruned to eliminate duplicates Z: 46 51.595 2.325 0.781 0.646 0.911 0.556 CB 1.779 46 residues pruned to eliminate duplicates Z: 27 24.826 2.095 0.472 0.661 0.923 0.692 CB 1.474 27 residues pruned to eliminate duplicates Z: 11 5.846 1.713 0.154 0.394 0.900 0.500 CA 1.163 11 residues pruned to eliminate duplicates Z: 58 51.367 2.338 0.697 0.570 0.930 0.667 CB 1.723 58 residues pruned to eliminate duplicates Z: 62 41.011 2.209 0.665 0.555 0.885 0.574 CB 1.529 62 residues pruned to eliminate duplicates Z: 30 29.292 2.113 0.757 0.555 0.897 0.552 CB 1.549 30 residues pruned to eliminate duplicates Z: 13 11.923 1.840 0.783 0.447 0.833 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 37 51.554 2.347 0.781 0.693 0.944 0.722 CB 1.825 37 residues pruned to eliminate duplicates Z: 11 11.011 1.844 0.714 0.585 0.900 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 13 34.724 2.291 0.908 0.842 1.000 0.500 CB 1.710 13 residues pruned to eliminate duplicates Z: 31 28.358 2.147 0.452 0.631 0.933 0.667 CB 1.574 31 residues pruned to eliminate duplicates Z: 14 27.657 2.363 0.724 0.648 1.000 0.769 CA 1.640 14 residues pruned to eliminate duplicates Z: 24 35.382 2.238 0.792 0.648 0.957 0.696 CB 1.676 51 residues pruned to eliminate duplicates Z: 19 35.213 2.358 0.755 0.654 1.000 0.667 CA 1.738 19 residues pruned to eliminate duplicates Z: 13 25.438 2.234 0.674 0.798 0.917 0.667 CB 1.649 13 residues pruned to eliminate duplicates Z: 17 28.100 2.326 0.555 0.781 1.000 0.688 CB 1.517 17 residues pruned to eliminate duplicates Z: 29 35.235 2.164 0.900 0.639 0.964 0.821 CB 1.475 29 residues pruned to eliminate duplicates Z: 20 26.240 2.199 0.692 0.557 0.895 0.684 CB 1.710 20 residues pruned to eliminate duplicates Z: 6 2.446 1.819 -0.039 0.282 0.800 0.800 CB 1.000 Z: 59 42.366 2.225 0.772 0.517 0.914 0.586 CB 1.519 59 residues pruned to eliminate duplicates Z: 10 9.878 2.017 0.422 0.491 0.889 0.667 CB 1.304 10 residues pruned to eliminate duplicates Z: 41 23.587 2.025 0.499 0.557 0.900 0.600 CB 1.292 41 residues pruned to eliminate duplicates Z: 35 32.562 2.159 0.716 0.589 0.912 0.559 CB 1.519 35 residues pruned to eliminate duplicates Z: 7 6.876 1.578 0.583 0.438 1.000 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 18 31.611 2.145 0.757 0.868 0.941 0.647 CB 1.580 18 residues pruned to eliminate duplicates Z: 25 43.609 2.275 0.865 0.733 0.958 0.500 CB 1.776 25 residues pruned to eliminate duplicates Z: 35 55.494 2.327 1.001 0.690 0.971 0.706 CB 1.770 35 residues pruned to eliminate duplicates Z: 47 42.442 2.253 0.808 0.578 0.913 0.630 CA 1.560 47 residues pruned to eliminate duplicates Z: 10 15.854 2.022 0.579 0.772 0.889 0.444 CB 1.464 10 residues pruned to eliminate duplicates Z: 13 16.942 2.162 0.456 0.745 0.917 0.750 CB 1.361 13 residues pruned to eliminate duplicates 8 1.517 1.591 -0.053 0.282 0.571 0.286 CB 0.851 ? Z: 12 10.840 1.823 0.532 0.503 0.909 0.636 CA 1.283 12 residues pruned to eliminate duplicates Z: 35 36.595 2.247 0.742 0.625 0.912 0.647 CB 1.563 35 residues pruned to eliminate duplicates Z: 20 17.896 1.997 0.577 0.532 0.895 0.474 CB 1.411 20 residues pruned to eliminate duplicates Z: 63 49.586 2.298 0.651 0.562 0.952 0.613 CB 1.643 63 residues pruned to eliminate duplicates Z: 6 4.536 1.693 0.885 0.570 1.000 0.600 CB 0.594 6 residues pruned to eliminate duplicates Z: 10 6.554 1.774 0.537 0.499 0.778 0.556 CA 1.031 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 12.523 2.002 0.846 0.447 0.833 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 14 11.734 1.901 0.500 0.496 0.923 0.692 CB 1.242 14 residues pruned to eliminate duplicates Z: 14 9.316 1.906 0.618 0.398 0.769 0.615 CB 1.213 13 residues pruned to eliminate duplicates Z: 6 4.889 1.506 0.341 0.345 1.000 0.800 CA 1.281 6 residues pruned to eliminate duplicates Z: 11 13.402 2.036 0.852 0.412 0.900 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 12 16.513 1.972 0.870 0.548 0.909 0.727 CB 1.417 14 residues pruned to eliminate duplicates Z: 7 6.625 1.836 0.449 0.427 1.000 0.667 CB 1.096 7 residues pruned to eliminate duplicates Z: 22 16.831 2.372 0.454 0.343 0.857 0.571 CB 1.475 22 residues pruned to eliminate duplicates Z: 97 51.563 2.219 0.601 0.567 0.906 0.583 CB 1.532 97 residues pruned to eliminate duplicates Z: 79 57.586 2.334 0.648 0.598 0.949 0.603 CB 1.627 79 residues pruned to eliminate duplicates Z: 50 30.897 2.259 0.437 0.484 0.918 0.429 CB 1.504 50 residues pruned to eliminate duplicates Z: 83 53.401 2.266 0.608 0.585 0.939 0.549 CB 1.589 83 residues pruned to eliminate duplicates Z: 82 51.684 2.314 0.668 0.577 0.901 0.654 CB 1.534 82 residues pruned to eliminate duplicates Z: 34 20.682 2.201 0.234 0.526 0.939 0.606 CB 1.376 34 residues pruned to eliminate duplicates Z: 31 23.716 2.248 0.294 0.586 0.933 0.533 CB 1.469 31 residues pruned to eliminate duplicates Z: 44 33.863 2.243 0.526 0.598 0.953 0.581 CB 1.440 44 residues pruned to eliminate duplicates Z: 23 31.587 2.403 0.431 0.733 0.955 0.545 CB 1.664 23 residues pruned to eliminate duplicates Z: 44 34.738 2.209 0.668 0.606 0.930 0.628 CB 1.398 44 residues pruned to eliminate duplicates Z: 41 33.278 2.256 0.614 0.630 0.900 0.525 CB 1.421 41 residues pruned to eliminate duplicates Z: 45 35.498 2.226 0.646 0.629 0.932 0.614 CB 1.388 45 residues pruned to eliminate duplicates Z: 24 31.631 2.291 0.652 0.724 0.913 0.696 CB 1.560 24 residues pruned to eliminate duplicates Z: 42 29.400 2.249 0.475 0.592 0.878 0.561 CB 1.444 42 residues pruned to eliminate duplicates Z: 43 34.216 2.243 0.611 0.616 0.905 0.571 CB 1.447 43 residues pruned to eliminate duplicates Z: 48 31.566 2.244 0.545 0.561 0.915 0.660 CB 1.369 48 residues pruned to eliminate duplicates Z: 29 26.433 2.235 0.383 0.615 0.929 0.714 CB 1.560 29 residues pruned to eliminate duplicates Z: 43 31.062 2.228 0.546 0.577 0.929 0.548 CB 1.391 43 residues pruned to eliminate duplicates Z: 76 54.488 2.303 0.666 0.582 0.907 0.560 CB 1.672 76 residues pruned to eliminate duplicates Z: 29 26.170 2.263 0.430 0.655 0.929 0.786 CB 1.425 29 residues pruned to eliminate duplicates Z: 32 26.017 2.155 0.574 0.589 0.871 0.710 CB 1.452 32 residues pruned to eliminate duplicates Z: 41 34.497 2.384 0.549 0.511 0.950 0.600 CB 1.538 41 residues pruned to eliminate duplicates Z: 45 26.328 2.170 0.480 0.576 0.886 0.523 CB 1.297 45 residues pruned to eliminate duplicates Z: 29 32.178 2.284 0.508 0.656 0.964 0.750 CB 1.585 29 residues pruned to eliminate duplicates Z: 84 52.475 2.259 0.621 0.578 0.928 0.602 CB 1.572 84 residues pruned to eliminate duplicates Z: 31 28.726 2.275 0.414 0.673 0.933 0.767 CB 1.489 31 residues pruned to eliminate duplicates Z: 29 27.238 2.289 0.404 0.624 0.964 0.643 CB 1.478 29 residues pruned to eliminate duplicates Z: 77 55.716 2.326 0.647 0.589 0.934 0.592 CB 1.640 77 residues pruned to eliminate duplicates Z: 11 9.338 1.773 0.838 0.425 0.900 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 31 27.196 2.217 0.527 0.611 0.900 0.667 CB 1.467 31 residues pruned to eliminate duplicates Z: 30 30.848 2.217 0.700 0.610 0.931 0.621 CB 1.470 30 residues pruned to eliminate duplicates Z: 122 68.022 2.292 0.680 0.567 0.934 0.603 CB 1.613 121 residues pruned to eliminate duplicates Z: 6 3.208 1.540 0.550 0.245 0.800 0.200 CA 1.008 6 residues pruned to eliminate duplicates Z: 54 42.519 2.287 0.632 0.533 0.906 0.623 CB 1.672 54 residues pruned to eliminate duplicates Z: 36 36.815 2.159 0.579 0.692 0.914 0.771 CB 1.675 36 residues pruned to eliminate duplicates Z: 12 29.944 2.313 0.797 0.719 1.000 0.818 CA 1.783 12 residues pruned to eliminate duplicates Z: 28 44.266 2.364 0.658 0.754 0.926 0.667 CA 1.872 28 residues pruned to eliminate duplicates Z: 80 48.934 2.301 0.519 0.558 0.924 0.608 CB 1.611 80 residues pruned to eliminate duplicates Z: 40 30.811 2.176 0.483 0.554 0.872 0.564 CB 1.663 40 residues pruned to eliminate duplicates Z: 55 45.488 2.352 0.616 0.517 0.944 0.574 CB 1.696 55 residues pruned to eliminate duplicates Z: 28 52.573 2.388 0.801 0.774 1.000 0.704 CA 1.847 28 residues pruned to eliminate duplicates Z: 44 43.269 2.378 0.583 0.619 0.884 0.581 CB 1.773 44 residues pruned to eliminate duplicates Z: 29 50.278 2.348 0.764 0.744 1.000 0.679 CB 1.844 29 residues pruned to eliminate duplicates Z: 34 52.723 2.357 0.931 0.722 0.909 0.697 CB 1.816 34 residues pruned to eliminate duplicates Z: 31 48.739 2.298 0.884 0.732 0.933 0.733 CA 1.788 31 residues pruned to eliminate duplicates Z: 17 33.877 2.403 0.718 0.778 0.938 0.688 CA 1.712 17 residues pruned to eliminate duplicates Z: 51 44.458 2.320 0.632 0.530 0.940 0.540 CB 1.716 51 residues pruned to eliminate duplicates Z: 77 54.831 2.309 0.585 0.587 0.961 0.645 CB 1.646 77 residues pruned to eliminate duplicates Z: 57 48.529 2.282 0.713 0.529 0.946 0.518 CB 1.704 57 residues pruned to eliminate duplicates Z: 47 52.132 2.392 0.715 0.575 0.978 0.630 CB 1.783 47 residues pruned to eliminate duplicates Z: 49 46.582 2.343 0.717 0.537 0.917 0.625 CB 1.758 49 residues pruned to eliminate duplicates Z: 75 52.176 2.274 0.693 0.567 0.919 0.568 CB 1.607 75 residues pruned to eliminate duplicates Z: 29 46.528 2.352 0.719 0.756 0.964 0.643 CA 1.796 29 residues pruned to eliminate duplicates Z: 96 56.094 2.273 0.610 0.562 0.947 0.600 CB 1.563 96 residues pruned to eliminate duplicates Z: 49 53.397 2.394 0.697 0.571 0.979 0.625 CB 1.808 49 residues pruned to eliminate duplicates Z: 49 46.269 2.401 0.621 0.567 0.917 0.646 CB 1.753 49 residues pruned to eliminate duplicates Z: 54 47.079 2.274 0.673 0.545 0.943 0.623 CB 1.725 54 residues pruned to eliminate duplicates Z: 98 54.474 2.247 0.620 0.568 0.928 0.577 CB 1.533 98 residues pruned to eliminate duplicates Z: 82 53.317 2.265 0.608 0.568 0.951 0.630 CB 1.602 82 residues pruned to eliminate duplicates Z: 88 59.379 2.253 0.718 0.569 0.966 0.632 CB 1.593 88 residues pruned to eliminate duplicates Z: 43 36.032 2.347 0.598 0.531 0.881 0.619 CB 1.632 43 residues pruned to eliminate duplicates Z: 21 12.648 2.361 0.184 0.252 0.900 0.450 CB 1.495 21 residues pruned to eliminate duplicates Z: 115 61.271 2.240 0.659 0.575 0.930 0.640 CB 1.546 106 residues pruned to eliminate duplicates Z: 6 4.136 1.629 0.371 0.340 0.800 0.600 C 1.233 6 residues pruned to eliminate duplicates Z: 10 12.771 2.227 0.468 0.642 0.889 0.333 CB 1.283 10 residues pruned to eliminate duplicates Z: 10 13.857 2.202 0.501 0.687 0.889 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 9 19.065 2.296 0.481 0.762 1.000 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 43 33.144 2.245 0.623 0.613 0.952 0.524 CB 1.324 43 residues pruned to eliminate duplicates Z: 10 14.672 2.102 0.448 0.745 1.000 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 19 18.161 2.106 0.776 0.619 0.944 0.722 CB 1.083 19 residues pruned to eliminate duplicates Z: 46 35.949 2.159 0.711 0.606 0.956 0.600 CB 1.373 46 residues pruned to eliminate duplicates Z: 10 14.839 2.110 0.675 0.730 0.889 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 21.982 2.281 0.626 0.782 1.000 1.000 CB 1.634 9 residues pruned to eliminate duplicates Z: 38 48.293 2.297 0.747 0.674 0.973 0.703 CB 1.731 Z: 7 9.782 2.152 0.505 0.720 0.667 0.333 CA 1.515 7 residues pruned to eliminate duplicates Z: 31 45.478 2.354 0.727 0.677 0.967 0.667 CB 1.794 31 residues pruned to eliminate duplicates Z: 6 9.716 1.921 0.614 0.818 1.000 1.000 CA 1.063 6 residues pruned to eliminate duplicates Z: 37 47.675 2.337 0.670 0.689 0.944 0.750 CA 1.813 38 residues pruned to eliminate duplicates Z: 8 9.343 1.741 0.641 0.557 1.000 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 38 47.509 2.328 0.691 0.678 0.946 0.757 CB 1.781 38 residues pruned to eliminate duplicates Z: 36 53.617 2.372 0.812 0.712 0.943 0.686 CA 1.845 36 residues pruned to eliminate duplicates Z: 38 49.486 2.301 0.739 0.693 0.946 0.703 CA 1.802 38 residues pruned to eliminate duplicates Z: 48 52.651 2.326 0.746 0.633 0.936 0.681 CB 1.782 38 residues pruned to eliminate duplicates Z: 6 3.740 1.646 0.743 0.295 0.600 0.600 C 1.222 6 residues pruned to eliminate duplicates Z: 37 47.347 2.359 0.661 0.672 0.944 0.667 CB 1.820 37 residues pruned to eliminate duplicates Z: 37 47.397 2.336 0.696 0.666 0.944 0.611 CB 1.811 37 residues pruned to eliminate duplicates Z: 48 56.653 2.346 0.755 0.665 0.979 0.702 CB 1.761 47 residues pruned to eliminate duplicates Z: 23 34.245 2.239 0.555 0.773 0.955 0.773 CA 1.725 23 residues pruned to eliminate duplicates Z: 37 43.928 2.326 0.647 0.663 0.917 0.778 CB 1.793 37 residues pruned to eliminate duplicates Z: 49 56.958 2.337 0.792 0.640 0.979 0.688 CB 1.758 48 residues pruned to eliminate duplicates Z: 20 42.997 2.358 0.595 0.859 1.000 0.842 CB 1.931 20 residues pruned to eliminate duplicates Z: 36 50.898 2.367 0.757 0.697 0.943 0.686 CB 1.834 36 residues pruned to eliminate duplicates Z: 38 48.536 2.298 0.822 0.669 0.919 0.703 CB 1.773 38 residues pruned to eliminate duplicates Z: 48 47.012 2.290 0.788 0.609 0.936 0.574 CB 1.614 48 residues pruned to eliminate duplicates Z: 48 54.439 2.353 0.758 0.636 0.979 0.681 CB 1.726 48 residues pruned to eliminate duplicates Z: 49 52.549 2.312 0.730 0.604 1.000 0.562 CB 1.718 49 residues pruned to eliminate duplicates Z: 29 40.595 2.382 0.831 0.633 0.893 0.679 CB 1.739 29 residues pruned to eliminate duplicates Z: 38 47.914 2.307 0.719 0.665 0.946 0.676 CB 1.802 38 residues pruned to eliminate duplicates Z: 48 55.021 2.373 0.757 0.629 0.979 0.596 CB 1.743 49 residues pruned to eliminate duplicates Z: 21 44.282 2.305 0.750 0.873 1.000 0.900 CB 1.787 21 residues pruned to eliminate duplicates Z: 38 48.017 2.312 0.786 0.652 0.946 0.595 CB 1.754 38 residues pruned to eliminate duplicates Z: 39 46.818 2.250 0.745 0.688 0.974 0.658 CB 1.672 39 residues pruned to eliminate duplicates Z: 72 58.477 2.286 0.732 0.616 0.972 0.662 CB 1.616 120 residues pruned to eliminate duplicates Z: 37 50.843 2.346 0.882 0.663 0.944 0.611 CB 1.747 Z: 21 38.179 2.258 0.578 0.858 0.950 0.850 CB 1.858 22 residues pruned to eliminate duplicates Z: 21 43.278 2.316 0.672 0.839 1.000 0.850 CB 1.868 20 residues pruned to eliminate duplicates Z: 18 39.588 2.255 0.693 0.840 1.000 0.765 CA 1.877 18 residues pruned to eliminate duplicates Z: 24 39.650 2.317 0.569 0.774 1.000 0.826 CB 1.786 21 residues pruned to eliminate duplicates Z: 6 4.971 1.747 0.522 0.445 0.800 0.400 CA 1.105 4 residues pruned to eliminate duplicates Z: 6 7.013 2.014 0.452 0.453 1.000 0.400 CA 1.125 6 residues pruned to eliminate duplicates Z: 63 44.426 2.238 0.757 0.506 0.887 0.597 CB 1.609 57 residues pruned to eliminate duplicates Z: 8 6.376 1.511 0.942 0.442 1.000 0.286 CB 0.872 8 residues pruned to eliminate duplicates Z: 47 56.723 2.339 0.887 0.610 0.978 0.565 CB 1.745 47 residues pruned to eliminate duplicates Z: 49 48.213 2.313 0.685 0.609 0.958 0.625 CB 1.681 49 residues pruned to eliminate duplicates Z: 17 10.711 2.122 0.364 0.291 0.812 0.500 CB 1.440 17 residues pruned to eliminate duplicates Z: 66 61.321 2.356 0.743 0.655 0.938 0.692 CB 1.709 66 residues pruned to eliminate duplicates Z: 69 53.520 2.263 0.873 0.547 0.912 0.632 CB 1.603 69 residues pruned to eliminate duplicates Z: 61 49.319 2.217 0.851 0.563 0.900 0.683 CA 1.622 61 residues pruned to eliminate duplicates Z: 48 46.648 2.304 0.825 0.583 0.894 0.681 CA 1.671 48 residues pruned to eliminate duplicates Z: 46 49.694 2.341 0.803 0.597 0.933 0.556 CA 1.714 46 residues pruned to eliminate duplicates Z: 46 45.420 2.335 0.771 0.594 0.867 0.667 CA 1.726 46 residues pruned to eliminate duplicates Z: 44 41.868 2.289 0.689 0.603 0.907 0.605 CA 1.650 44 residues pruned to eliminate duplicates Z: 61 44.744 2.218 0.794 0.539 0.900 0.650 CB 1.552 61 residues pruned to eliminate duplicates Z: 74 54.824 2.244 0.774 0.604 0.918 0.644 CB 1.591 74 residues pruned to eliminate duplicates Z: 48 49.069 2.311 0.947 0.621 0.894 0.638 CB 1.589 48 residues pruned to eliminate duplicates Z: 45 44.699 2.308 0.823 0.601 0.886 0.614 CA 1.640 45 residues pruned to eliminate duplicates Z: 42 46.884 2.358 0.780 0.611 0.902 0.683 CB 1.740 42 residues pruned to eliminate duplicates Z: 46 42.715 2.289 0.803 0.582 0.867 0.667 CB 1.645 46 residues pruned to eliminate duplicates Z: 104 66.288 2.292 0.723 0.574 0.922 0.641 CB 1.671 104 residues pruned to eliminate duplicates Z: 45 46.498 2.262 0.839 0.617 0.909 0.750 CA 1.660 45 residues pruned to eliminate duplicates Z: 33 47.621 2.362 0.914 0.641 0.969 0.781 CA 1.685 33 residues pruned to eliminate duplicates Z: 48 47.667 2.324 0.786 0.585 0.915 0.681 CA 1.689 48 residues pruned to eliminate duplicates Z: 42 46.425 2.350 0.798 0.607 0.902 0.634 CA 1.717 42 residues pruned to eliminate duplicates Z: 46 46.351 2.319 0.741 0.596 0.933 0.689 CA 1.673 46 residues pruned to eliminate duplicates Z: 49 49.423 2.294 0.800 0.614 0.938 0.646 CB 1.654 49 residues pruned to eliminate duplicates Z: 44 41.187 2.244 0.665 0.615 0.907 0.651 CA 1.663 44 residues pruned to eliminate duplicates Z: 42 43.465 2.341 0.707 0.597 0.878 0.634 CB 1.764 42 residues pruned to eliminate duplicates Z: 56 44.339 2.264 0.708 0.552 0.909 0.655 CB 1.617 56 residues pruned to eliminate duplicates Z: 43 45.078 2.307 0.767 0.634 0.905 0.690 CA 1.663 43 residues pruned to eliminate duplicates Z: 88 68.570 2.347 0.740 0.616 0.931 0.552 CB 1.733 88 residues pruned to eliminate duplicates Z: 6 2.679 1.771 0.089 0.335 0.800 0.800 CB 0.931 Z: 6 6.209 1.688 0.823 0.412 0.800 0.800 C 1.237 Z: 6 5.330 1.611 0.825 0.336 1.000 0.600 N 0.970 6 residues pruned to eliminate duplicates Z: 25 18.868 2.093 0.814 0.398 0.708 0.500 CA 1.595 5 residues pruned to eliminate duplicates Z: 6 5.608 1.717 0.578 0.344 1.000 0.400 CA 1.098 6 residues pruned to eliminate duplicates Z: 6 8.158 1.709 0.855 0.447 1.000 1.000 CB 1.215 6 residues pruned to eliminate duplicates Z: 46 50.492 2.317 0.869 0.587 0.956 0.622 CB 1.673 78 residues pruned to eliminate duplicates Z: 25 26.232 2.166 0.897 0.433 0.875 0.542 CA 1.596 Z: 12 13.812 2.057 0.486 0.617 0.909 0.364 CA 1.341 10 residues pruned to eliminate duplicates Z: 10 19.484 2.113 0.909 0.760 1.000 0.556 CA 1.278 13 residues pruned to eliminate duplicates Z: 10 16.038 1.996 0.626 0.821 1.000 0.444 CA 1.246 10 residues pruned to eliminate duplicates Z: 42 48.519 2.338 0.800 0.639 0.927 0.634 CB 1.706 66 residues pruned to eliminate duplicates Z: 16 20.583 2.109 0.850 0.572 1.000 0.400 CB 1.270 Z: 11 13.560 2.053 0.368 0.751 0.900 0.400 CA 1.356 11 residues pruned to eliminate duplicates Z: 48 49.005 2.328 0.841 0.619 0.915 0.617 CB 1.630 64 residues pruned to eliminate duplicates Z: 46 45.241 2.257 0.866 0.589 0.911 0.622 CA 1.614 46 residues pruned to eliminate duplicates Z: 8 12.052 2.061 1.049 0.533 0.857 0.429 CB 1.218 Z: 12 17.304 2.145 0.593 0.642 1.000 0.545 CA 1.338 7 residues pruned to eliminate duplicates Z: 6 4.935 1.830 0.492 0.420 0.800 0.600 CA 1.098 Z: 8 6.404 1.857 0.400 0.464 0.714 0.429 CA 1.352 Z: 6 11.139 2.099 0.573 0.604 1.000 0.400 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 8.053 1.826 0.247 0.663 1.000 0.400 CA 1.359 8 residues pruned to eliminate duplicates Z: 6 13.143 1.931 0.641 0.797 1.000 0.600 CA 1.430 6 residues pruned to eliminate duplicates Z: 6 9.484 1.942 0.323 0.716 1.000 0.000 CB 1.357 6 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 74 B: 76 C: 12 D: 9 E: 13 F: 6 CC for partial structure against native data = 31.90 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.463, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1853 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 342 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 38.052 2.345 0.830 0.866 0.895 0.579 CB 1.664 B: 21 32.451 2.302 0.408 0.834 1.000 0.700 CB 1.677 21 residues pruned to eliminate duplicates C: 22 34.822 2.193 0.487 0.869 1.000 0.857 CB 1.702 D: 22 36.173 2.209 0.546 0.851 1.000 0.905 CB 1.710 22 residues pruned to eliminate duplicates E: 21 34.047 2.277 0.397 0.861 1.000 0.850 CB 1.759 21 residues pruned to eliminate duplicates F: 20 51.725 2.327 0.977 0.873 1.000 0.789 CB 1.879 22 residues pruned to eliminate duplicates G: 21 43.231 2.314 0.930 0.825 1.000 0.650 CB 1.633 21 residues pruned to eliminate duplicates H: 20 38.574 2.330 0.537 0.840 1.000 0.842 CA 1.844 20 residues pruned to eliminate duplicates I: 22 40.736 2.201 0.798 0.818 1.000 0.810 CB 1.704 22 residues pruned to eliminate duplicates J: 21 36.824 2.327 0.590 0.818 1.000 0.800 CB 1.688 21 residues pruned to eliminate duplicates K: 22 33.741 2.192 0.566 0.822 1.000 0.714 CB 1.622 22 residues pruned to eliminate duplicates L: 13 19.751 2.190 0.366 0.819 0.917 0.833 CB 1.576 M: 20 32.452 2.330 0.567 0.836 0.842 0.684 CA 1.813 20 residues pruned to eliminate duplicates N: 17 15.581 2.092 0.500 0.755 0.875 0.562 CB 1.130 O: 22 30.007 2.230 0.759 0.540 1.000 0.619 CB 1.605 5 residues pruned to eliminate duplicates P: 27 26.586 2.163 0.835 0.500 0.846 0.615 CB 1.552 Q: 48 50.957 2.348 0.705 0.604 0.979 0.617 CB 1.718 48 residues pruned to eliminate duplicates R: 17 19.223 2.114 0.721 0.805 0.875 0.688 CB 1.158 18 residues pruned to eliminate duplicates S: 21 39.358 2.291 0.612 0.867 1.000 0.950 CB 1.743 21 residues pruned to eliminate duplicates T: 18 24.590 2.137 0.650 0.739 0.941 0.706 CB 1.450 13 residues pruned to eliminate duplicates U: 14 31.184 2.309 0.663 0.835 1.000 0.846 CB 1.686 16 residues pruned to eliminate duplicates V: 10 13.851 1.948 0.598 0.905 1.000 0.778 CA 1.056 10 residues pruned to eliminate duplicates W: 49 42.034 2.214 0.766 0.581 0.896 0.521 CB 1.603 49 residues pruned to eliminate duplicates X: 19 26.406 2.135 0.577 0.777 1.000 0.722 CB 1.448 16 residues pruned to eliminate duplicates Y: 21 45.322 2.293 0.898 0.862 1.000 0.850 CB 1.710 21 residues pruned to eliminate duplicates Z: 19 33.862 2.310 0.492 0.821 1.000 0.833 CA 1.753 19 residues pruned to eliminate duplicates Z: 15 30.696 2.304 0.644 0.817 1.000 0.714 CB 1.645 17 residues pruned to eliminate duplicates Z: 20 38.489 2.346 0.549 0.876 1.000 0.895 CB 1.767 20 residues pruned to eliminate duplicates Z: 9 22.683 2.327 0.364 0.897 1.000 0.750 CB 1.808 9 residues pruned to eliminate duplicates Z: 21 31.119 2.316 0.447 0.787 0.950 0.650 CB 1.698 21 residues pruned to eliminate duplicates Z: 21 35.005 2.277 0.791 0.733 1.000 0.750 CB 1.557 16 residues pruned to eliminate duplicates Z: 13 17.438 2.088 0.714 0.558 0.917 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 44 28.518 2.209 0.434 0.615 0.907 0.512 CB 1.358 17 residues pruned to eliminate duplicates Z: 18 28.800 2.174 0.409 0.882 1.000 0.882 CA 1.651 17 residues pruned to eliminate duplicates Z: 17 29.630 2.298 0.444 0.866 0.938 0.938 CA 1.743 17 residues pruned to eliminate duplicates Z: 18 22.482 2.214 0.310 0.799 0.941 0.882 CB 1.538 18 residues pruned to eliminate duplicates Z: 24 16.715 1.996 0.848 0.442 0.739 0.435 CA 1.358 24 residues pruned to eliminate duplicates Z: 19 38.900 2.362 0.578 0.816 1.000 0.833 CB 1.870 19 residues pruned to eliminate duplicates Z: 25 21.364 2.219 0.557 0.413 0.833 0.500 CA 1.658 13 residues pruned to eliminate duplicates Z: 43 49.861 2.257 0.715 0.647 0.976 0.595 CB 1.776 21 residues pruned to eliminate duplicates Z: 19 41.583 2.319 0.768 0.837 1.000 0.833 CB 1.787 19 residues pruned to eliminate duplicates Z: 35 30.284 2.281 0.517 0.590 0.912 0.588 CB 1.510 35 residues pruned to eliminate duplicates Z: 88 60.054 2.293 0.680 0.568 0.954 0.678 CB 1.641 77 residues pruned to eliminate duplicates Z: 37 49.313 2.318 0.786 0.682 0.944 0.667 CA 1.779 37 residues pruned to eliminate duplicates Z: 9 18.455 2.236 0.639 0.876 0.875 0.750 CB 1.478 9 residues pruned to eliminate duplicates Z: 8 14.900 2.033 0.656 0.784 0.857 0.714 CA 1.520 8 residues pruned to eliminate duplicates Z: 18 25.983 2.192 0.542 0.796 1.000 0.706 CB 1.438 18 residues pruned to eliminate duplicates Z: 14 16.367 2.260 0.577 0.342 0.923 0.538 CB 1.639 16 residues pruned to eliminate duplicates Z: 42 31.925 2.264 0.517 0.618 0.927 0.659 CB 1.400 43 residues pruned to eliminate duplicates Z: 22 36.522 2.218 0.707 0.833 1.000 0.619 CB 1.579 22 residues pruned to eliminate duplicates Z: 46 44.953 2.192 0.828 0.615 0.956 0.622 CB 1.570 47 residues pruned to eliminate duplicates Z: 36 42.570 2.289 0.643 0.686 0.914 0.743 CA 1.765 36 residues pruned to eliminate duplicates Z: 9 23.657 2.287 0.870 0.853 0.875 0.875 CA 1.652 9 residues pruned to eliminate duplicates Z: 16 29.759 2.409 0.589 0.807 0.933 0.800 CB 1.646 16 residues pruned to eliminate duplicates Z: 15 26.781 2.273 0.675 0.841 0.929 0.786 CB 1.510 15 residues pruned to eliminate duplicates Z: 48 56.636 2.358 0.796 0.648 0.957 0.702 CB 1.775 48 residues pruned to eliminate duplicates Z: 15 25.052 2.181 0.716 0.807 1.000 0.786 CB 1.369 15 residues pruned to eliminate duplicates Z: 8 15.196 2.060 0.612 0.887 0.857 0.714 CA 1.455 9 residues pruned to eliminate duplicates Z: 16 26.624 2.331 0.554 0.811 1.000 0.667 CB 1.448 16 residues pruned to eliminate duplicates Z: 85 54.238 2.280 0.610 0.531 0.929 0.560 CB 1.683 85 residues pruned to eliminate duplicates Z: 21 38.535 2.287 0.785 0.812 0.950 0.600 CB 1.693 21 residues pruned to eliminate duplicates Z: 9 13.958 2.121 0.392 0.893 1.000 1.000 CA 1.200 9 residues pruned to eliminate duplicates Z: 13 10.348 1.996 0.491 0.486 0.750 0.500 CB 1.356 Z: 48 54.021 2.380 0.754 0.615 0.979 0.574 CB 1.730 48 residues pruned to eliminate duplicates Z: 56 43.574 2.316 0.606 0.536 0.891 0.564 CB 1.712 56 residues pruned to eliminate duplicates Z: 17 18.778 2.182 0.743 0.521 0.812 0.625 CB 1.489 17 residues pruned to eliminate duplicates Z: 21 34.642 2.238 0.567 0.841 1.000 0.900 CB 1.646 21 residues pruned to eliminate duplicates Z: 57 51.215 2.288 0.779 0.555 0.946 0.446 CB 1.684 57 residues pruned to eliminate duplicates Z: 48 43.117 2.191 0.840 0.590 0.915 0.660 CB 1.564 48 residues pruned to eliminate duplicates Z: 18 24.893 2.271 0.332 0.806 0.941 0.647 CB 1.623 18 residues pruned to eliminate duplicates Z: 22 32.738 2.184 0.403 0.868 1.000 0.810 CB 1.704 22 residues pruned to eliminate duplicates Z: 9 27.097 2.297 0.863 0.880 1.000 0.625 CA 1.623 9 residues pruned to eliminate duplicates Z: 7 6.489 1.662 0.255 0.747 1.000 0.667 CA 1.018 Z: 44 35.075 2.191 0.658 0.615 0.907 0.581 CB 1.456 43 residues pruned to eliminate duplicates Z: 6 11.355 1.923 0.558 0.850 1.000 0.600 CA 1.255 6 residues pruned to eliminate duplicates Z: 10 12.686 1.930 0.234 0.764 1.000 0.556 CA 1.406 10 residues pruned to eliminate duplicates Z: 48 50.950 2.367 0.715 0.611 0.936 0.702 CB 1.760 48 residues pruned to eliminate duplicates Z: 7 6.646 1.745 0.392 0.842 0.833 0.333 CB 0.999 7 residues pruned to eliminate duplicates Z: 111 53.639 2.240 0.591 0.534 0.891 0.573 CB 1.558 124 residues pruned to eliminate duplicates Z: 21 31.418 2.299 0.558 0.832 0.950 0.600 CB 1.550 21 residues pruned to eliminate duplicates Z: 16 31.651 2.188 0.676 0.801 1.000 0.800 CA 1.713 16 residues pruned to eliminate duplicates Z: 16 22.628 2.123 0.303 0.839 1.000 0.733 CB 1.577 16 residues pruned to eliminate duplicates Z: 59 41.961 2.289 0.483 0.552 0.914 0.655 CB 1.689 59 residues pruned to eliminate duplicates Z: 16 23.985 2.115 0.964 0.829 1.000 0.867 CB 1.122 16 residues pruned to eliminate duplicates Z: 9 15.284 1.992 0.452 0.896 1.000 1.000 CA 1.338 9 residues pruned to eliminate duplicates Z: 15 14.869 2.132 0.482 0.370 0.929 0.429 CB 1.557 15 residues pruned to eliminate duplicates Z: 9 12.379 2.048 0.104 0.866 1.000 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 6 4.566 1.902 0.715 0.744 0.600 0.600 CB 0.839 6 residues pruned to eliminate duplicates Z: 21 42.390 2.311 0.803 0.846 1.000 0.750 CB 1.689 21 residues pruned to eliminate duplicates Z: 37 49.242 2.292 0.771 0.702 0.944 0.722 CA 1.782 37 residues pruned to eliminate duplicates Z: 9 7.793 1.946 0.570 0.401 0.750 0.500 CA 1.334 Z: 20 35.192 2.334 0.534 0.809 1.000 0.895 CB 1.722 20 residues pruned to eliminate duplicates Z: 19 32.038 2.296 0.489 0.836 0.944 0.833 CB 1.750 19 residues pruned to eliminate duplicates Z: 22 29.153 2.142 0.379 0.795 1.000 0.810 CB 1.663 22 residues pruned to eliminate duplicates Z: 12 8.151 1.727 0.781 0.388 0.909 0.545 CB 0.989 9 residues pruned to eliminate duplicates Z: 18 21.098 2.042 0.926 0.755 0.882 0.706 CB 1.175 18 residues pruned to eliminate duplicates Z: 7 10.515 2.264 0.192 0.693 1.000 0.833 CA 1.333 7 residues pruned to eliminate duplicates Z: 17 11.811 1.877 0.493 0.839 0.812 0.562 CB 0.969 17 residues pruned to eliminate duplicates Z: 20 49.586 2.358 0.934 0.883 1.000 0.947 CB 1.803 20 residues pruned to eliminate duplicates Z: 82 61.187 2.321 0.689 0.545 0.963 0.642 CB 1.724 82 residues pruned to eliminate duplicates Z: 62 30.778 2.225 0.488 0.488 0.852 0.508 CB 1.413 62 residues pruned to eliminate duplicates Z: 38 35.710 2.110 0.895 0.613 0.892 0.811 CB 1.480 38 residues pruned to eliminate duplicates Z: 47 39.808 2.187 0.777 0.560 0.891 0.674 CB 1.599 47 residues pruned to eliminate duplicates Z: 34 20.438 2.056 0.802 0.439 0.848 0.636 CB 1.205 32 residues pruned to eliminate duplicates Z: 6 9.967 1.931 0.403 0.781 1.000 0.600 CA 1.284 6 residues pruned to eliminate duplicates Z: 13 17.508 2.100 0.908 0.449 0.917 0.583 CB 1.450 14 residues pruned to eliminate duplicates Z: 16 31.422 2.320 0.802 0.837 0.933 0.800 CB 1.555 16 residues pruned to eliminate duplicates Z: 16 27.635 2.185 0.515 0.822 1.000 0.733 CB 1.630 16 residues pruned to eliminate duplicates Z: 13 9.128 1.856 0.613 0.437 0.750 0.667 CB 1.252 13 residues pruned to eliminate duplicates Z: 48 50.635 2.392 0.577 0.612 0.979 0.638 CB 1.800 48 residues pruned to eliminate duplicates Z: 17 22.592 2.152 0.856 0.738 0.938 0.625 CB 1.218 17 residues pruned to eliminate duplicates Z: 7 10.056 2.011 0.710 0.600 0.833 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 21 32.086 2.305 0.403 0.820 1.000 0.800 CB 1.680 21 residues pruned to eliminate duplicates Z: 20 41.575 2.260 0.708 0.868 1.000 0.895 CA 1.806 20 residues pruned to eliminate duplicates Z: 17 16.426 1.966 0.645 0.738 0.938 0.625 CB 1.094 17 residues pruned to eliminate duplicates Z: 19 15.209 1.957 0.521 0.429 0.889 0.556 CB 1.458 19 residues pruned to eliminate duplicates Z: 13 23.469 2.360 0.573 0.813 0.917 0.833 CB 1.517 13 residues pruned to eliminate duplicates Z: 19 16.518 2.174 0.440 0.467 0.833 0.667 CB 1.543 19 residues pruned to eliminate duplicates Z: 16 20.906 2.117 0.679 0.815 0.933 0.667 CB 1.237 16 residues pruned to eliminate duplicates Z: 37 42.075 2.281 0.613 0.656 0.917 0.667 CA 1.797 37 residues pruned to eliminate duplicates Z: 48 52.336 2.353 0.744 0.613 0.936 0.638 CB 1.785 48 residues pruned to eliminate duplicates Z: 60 38.982 2.080 0.650 0.573 0.915 0.610 CB 1.505 67 residues pruned to eliminate duplicates Z: 8 10.129 1.862 0.441 0.646 1.000 0.857 CA 1.246 8 residues pruned to eliminate duplicates Z: 26 18.000 2.053 0.699 0.428 0.760 0.440 CB 1.464 26 residues pruned to eliminate duplicates Z: 9 12.300 1.950 0.441 0.663 1.000 0.750 CA 1.330 9 residues pruned to eliminate duplicates Z: 65 44.844 2.267 0.568 0.545 0.922 0.562 CB 1.637 65 residues pruned to eliminate duplicates Z: 12 16.193 2.199 0.606 0.754 0.909 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 34 21.414 2.125 0.654 0.353 0.848 0.606 CB 1.465 25 residues pruned to eliminate duplicates Z: 55 47.161 2.336 0.679 0.533 0.926 0.611 CB 1.709 55 residues pruned to eliminate duplicates Z: 15 36.255 2.329 0.900 0.827 0.929 0.643 CA 1.777 15 residues pruned to eliminate duplicates Z: 49 34.478 2.140 0.769 0.490 0.875 0.500 CB 1.518 49 residues pruned to eliminate duplicates Z: 31 31.933 2.298 0.523 0.627 0.933 0.733 CB 1.584 31 residues pruned to eliminate duplicates Z: 21 11.789 1.855 0.626 0.403 0.750 0.400 CB 1.290 9 residues pruned to eliminate duplicates Z: 21 31.599 2.235 0.488 0.847 1.000 0.900 CB 1.577 21 residues pruned to eliminate duplicates Z: 18 17.323 1.902 0.588 0.756 0.941 0.471 CB 1.177 18 residues pruned to eliminate duplicates Z: 37 50.858 2.304 0.759 0.698 0.972 0.667 CB 1.795 37 residues pruned to eliminate duplicates Z: 21 13.094 2.264 0.245 0.225 0.900 0.450 CB 1.591 21 residues pruned to eliminate duplicates Z: 16 23.123 2.138 0.806 0.748 1.000 0.733 CB 1.239 16 residues pruned to eliminate duplicates Z: 97 57.526 2.255 0.671 0.592 0.917 0.573 CB 1.557 97 residues pruned to eliminate duplicates Z: 58 33.187 2.235 0.478 0.501 0.930 0.509 CB 1.430 58 residues pruned to eliminate duplicates Z: 51 50.061 2.342 0.733 0.585 0.920 0.580 CB 1.747 51 residues pruned to eliminate duplicates Z: 32 41.836 2.213 0.892 0.672 0.968 0.710 CB 1.582 32 residues pruned to eliminate duplicates Z: 21 34.639 2.233 0.683 0.841 1.000 0.650 CB 1.537 21 residues pruned to eliminate duplicates Z: 19 36.817 2.192 0.841 0.861 0.889 0.833 CB 1.778 19 residues pruned to eliminate duplicates Z: 33 37.486 2.306 0.605 0.652 0.906 0.688 CB 1.716 33 residues pruned to eliminate duplicates Z: 25 34.536 2.263 0.725 0.721 0.833 0.542 CA 1.775 25 residues pruned to eliminate duplicates Z: 23 10.929 1.864 0.387 0.451 0.909 0.455 CB 1.042 23 residues pruned to eliminate duplicates Z: 19 19.416 1.941 0.748 0.585 0.889 0.667 CB 1.398 19 residues pruned to eliminate duplicates Z: 17 29.712 2.056 0.982 0.841 1.000 0.688 CB 1.360 17 residues pruned to eliminate duplicates Z: 7 5.058 1.690 0.393 0.758 0.667 0.667 CA 1.046 7 residues pruned to eliminate duplicates Z: 11 7.877 2.222 0.162 0.183 0.900 0.700 CB 1.569 11 residues pruned to eliminate duplicates Z: 6 6.474 1.649 0.198 0.719 1.000 0.600 N 1.202 6 residues pruned to eliminate duplicates Z: 23 22.393 2.097 0.462 0.706 0.955 0.545 CB 1.352 23 residues pruned to eliminate duplicates Z: 24 31.897 2.228 0.678 0.537 1.000 0.609 CB 1.715 25 residues pruned to eliminate duplicates Z: 42 28.563 2.169 0.619 0.623 0.878 0.488 CB 1.289 42 residues pruned to eliminate duplicates Z: 7 5.652 1.810 0.377 0.753 0.833 0.500 CB 0.887 7 residues pruned to eliminate duplicates Z: 21 19.699 1.937 0.610 0.503 0.950 0.650 CB 1.482 21 residues pruned to eliminate duplicates Z: 11 7.200 1.969 0.751 0.294 0.600 0.400 CB 1.386 11 residues pruned to eliminate duplicates Z: 9 12.351 1.961 0.582 0.848 1.000 0.750 CB 1.044 9 residues pruned to eliminate duplicates Z: 13 10.944 2.032 0.275 0.458 0.833 0.667 CB 1.527 13 residues pruned to eliminate duplicates Z: 47 36.704 2.137 0.681 0.596 0.935 0.652 CB 1.470 47 residues pruned to eliminate duplicates Z: 45 53.756 2.269 0.855 0.654 0.955 0.614 CB 1.748 45 residues pruned to eliminate duplicates Z: 6 7.175 1.848 0.206 0.815 1.000 0.400 CA 1.095 6 residues pruned to eliminate duplicates Z: 9 17.974 2.042 0.748 0.900 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 18 15.139 1.908 0.626 0.500 0.882 0.706 CB 1.341 17 residues pruned to eliminate duplicates Z: 9 15.453 2.053 0.299 0.875 1.000 0.875 CB 1.490 9 residues pruned to eliminate duplicates Z: 23 30.579 2.159 0.822 0.538 0.955 0.682 CA 1.673 23 residues pruned to eliminate duplicates Z: 11 20.019 2.111 0.623 0.811 1.000 0.700 CA 1.410 11 residues pruned to eliminate duplicates Z: 7 15.694 2.322 0.355 0.876 1.000 0.833 CA 1.480 7 residues pruned to eliminate duplicates Z: 12 13.525 1.957 0.780 0.495 0.909 0.818 CB 1.293 12 residues pruned to eliminate duplicates Z: 25 14.716 2.007 0.532 0.467 0.917 0.583 CB 1.102 25 residues pruned to eliminate duplicates Z: 32 32.560 2.264 0.594 0.669 0.935 0.677 CB 1.482 32 residues pruned to eliminate duplicates Z: 15 31.271 2.097 0.966 0.799 1.000 0.643 CB 1.560 15 residues pruned to eliminate duplicates Z: 11 13.505 1.788 0.874 0.606 0.900 0.800 CA 1.281 11 residues pruned to eliminate duplicates Z: 9 14.173 1.973 0.299 0.870 1.000 0.875 CB 1.428 9 residues pruned to eliminate duplicates Z: 33 33.698 2.313 0.545 0.652 0.938 0.656 CB 1.543 33 residues pruned to eliminate duplicates Z: 32 34.545 2.252 0.637 0.664 0.935 0.645 CB 1.546 32 residues pruned to eliminate duplicates Z: 13 33.825 2.310 0.865 0.790 1.000 0.750 CB 1.758 13 residues pruned to eliminate duplicates Z: 15 8.497 1.763 0.494 0.383 0.857 0.357 CB 1.139 15 residues pruned to eliminate duplicates Z: 27 19.907 2.030 0.671 0.475 0.808 0.538 CB 1.463 27 residues pruned to eliminate duplicates Z: 6 3.743 1.558 -0.087 0.629 1.000 0.800 CB 1.042 Z: 11 13.789 2.005 0.435 0.614 1.000 0.700 CA 1.361 11 residues pruned to eliminate duplicates Z: 10 5.579 1.728 0.268 0.260 0.889 0.444 CA 1.257 10 residues pruned to eliminate duplicates Z: 20 32.935 2.306 0.721 0.838 0.947 0.526 CB 1.501 20 residues pruned to eliminate duplicates Z: 20 9.540 1.803 0.369 0.383 0.842 0.526 CB 1.193 20 residues pruned to eliminate duplicates Z: 87 49.747 2.273 0.627 0.541 0.872 0.593 CB 1.599 87 residues pruned to eliminate duplicates Z: 14 11.065 1.902 0.814 0.456 0.846 0.462 CB 1.099 14 residues pruned to eliminate duplicates Z: 16 23.323 2.165 0.696 0.832 0.933 0.733 CB 1.319 16 residues pruned to eliminate duplicates Z: 23 13.687 2.099 0.476 0.419 0.818 0.591 CB 1.253 23 residues pruned to eliminate duplicates Z: 22 27.883 2.258 0.506 0.745 0.952 0.524 CB 1.510 22 residues pruned to eliminate duplicates Z: 14 10.401 1.953 0.781 0.428 0.846 0.538 CB 1.056 14 residues pruned to eliminate duplicates Z: 6 4.810 1.855 0.298 0.291 0.800 0.400 CB 1.411 6 residues pruned to eliminate duplicates Z: 32 37.192 2.156 0.868 0.650 0.903 0.677 CA 1.598 32 residues pruned to eliminate duplicates Z: 35 45.774 2.219 0.885 0.663 0.941 0.647 CB 1.715 35 residues pruned to eliminate duplicates Z: 31 42.525 2.217 0.742 0.751 0.933 0.800 CB 1.721 31 residues pruned to eliminate duplicates Z: 26 17.491 1.888 0.671 0.393 0.800 0.480 CB 1.552 137 residues pruned to eliminate duplicates Z: 16 30.183 2.258 0.708 0.822 1.000 0.867 CB 1.528 Z: 21 17.969 2.061 0.700 0.527 0.900 0.550 CB 1.241 Z: 47 56.593 2.350 0.780 0.654 0.978 0.587 CB 1.766 47 residues pruned to eliminate duplicates Z: 6 12.656 2.223 0.584 0.681 1.000 0.800 CA 1.361 6 residues pruned to eliminate duplicates Z: 9 6.625 1.576 0.755 0.453 0.875 0.500 CB 1.016 9 residues pruned to eliminate duplicates Z: 19 31.371 2.199 0.801 0.764 1.000 0.722 CB 1.478 19 residues pruned to eliminate duplicates Z: 17 18.892 2.042 0.760 0.496 0.938 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 13 5.516 1.749 0.272 0.201 0.917 0.500 CB 1.114 Z: 10 11.245 2.111 0.449 0.435 0.889 0.889 CB 1.474 10 residues pruned to eliminate duplicates Z: 20 15.129 2.038 0.613 0.557 0.895 0.474 CB 1.117 20 residues pruned to eliminate duplicates Z: 26 40.028 2.161 0.819 0.669 1.000 0.600 CB 1.743 Z: 32 42.354 2.231 0.878 0.661 0.935 0.645 CB 1.673 26 residues pruned to eliminate duplicates Z: 22 24.073 2.114 0.693 0.713 0.952 0.524 CB 1.271 22 residues pruned to eliminate duplicates Z: 14 21.320 2.020 1.036 0.819 1.000 0.769 CB 1.090 14 residues pruned to eliminate duplicates Z: 10 4.014 1.781 0.146 0.220 0.889 0.556 CB 1.025 10 residues pruned to eliminate duplicates Z: 18 11.679 2.167 0.365 0.303 0.824 0.471 CB 1.447 31 residues pruned to eliminate duplicates Z: 22 29.128 2.166 0.785 0.685 0.905 0.762 CB 1.534 22 residues pruned to eliminate duplicates Z: 6 3.527 1.306 0.442 0.502 0.800 0.800 CB 1.045 Z: 13 9.759 1.851 0.540 0.487 0.833 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 18 34.896 2.313 0.986 0.637 0.941 0.765 CB 1.722 18 residues pruned to eliminate duplicates Z: 7 2.104 1.310 0.440 0.435 0.667 0.500 CA 0.730 Z: 26 19.813 1.962 0.565 0.489 0.920 0.560 CB 1.418 26 residues pruned to eliminate duplicates Z: 9 14.499 1.891 0.757 0.519 1.000 0.625 CA 1.514 9 residues pruned to eliminate duplicates Z: 13 26.058 2.352 0.724 0.609 1.000 0.667 CA 1.672 13 residues pruned to eliminate duplicates Z: 20 43.062 2.277 0.812 0.882 1.000 0.842 CB 1.733 20 residues pruned to eliminate duplicates Z: 7 3.089 1.671 -0.081 0.553 1.000 0.500 C 0.779 7 residues pruned to eliminate duplicates Z: 21 24.980 2.097 0.655 0.522 0.950 0.550 CB 1.656 22 residues pruned to eliminate duplicates Z: 15 25.941 2.192 0.273 0.876 1.000 1.000 CA 1.806 15 residues pruned to eliminate duplicates Z: 7 4.251 1.440 0.815 0.251 0.833 0.667 CA 1.060 7 residues pruned to eliminate duplicates Z: 16 9.833 1.747 0.418 0.344 0.933 0.533 CA 1.301 Using tripeptides from previous cycle as seeds Z: 8 9.719 2.036 0.567 0.543 0.857 0.429 CA 1.287 8 residues pruned to eliminate duplicates Z: 37 44.519 2.330 0.653 0.669 0.944 0.667 CB 1.745 37 residues pruned to eliminate duplicates Z: 37 47.875 2.345 0.735 0.688 0.917 0.667 CA 1.801 37 residues pruned to eliminate duplicates Z: 37 44.823 2.359 0.593 0.689 0.917 0.750 CA 1.824 37 residues pruned to eliminate duplicates Z: 118 75.678 2.348 0.692 0.603 0.949 0.632 CB 1.682 90 residues pruned to eliminate duplicates Z: 6 12.536 2.225 0.774 0.496 1.000 0.600 CB 1.427 6 residues pruned to eliminate duplicates Z: 53 50.479 2.332 0.671 0.578 0.962 0.673 CB 1.733 53 residues pruned to eliminate duplicates Z: 38 46.274 2.309 0.624 0.672 0.973 0.676 CA 1.780 38 residues pruned to eliminate duplicates Z: 37 49.877 2.365 0.692 0.667 0.972 0.694 CA 1.831 37 residues pruned to eliminate duplicates Z: 56 43.583 2.305 0.547 0.531 0.982 0.618 CB 1.628 56 residues pruned to eliminate duplicates Z: 49 55.179 2.337 0.700 0.615 1.000 0.625 CB 1.798 49 residues pruned to eliminate duplicates Z: 36 54.843 2.387 0.718 0.710 1.000 0.714 CB 1.868 36 residues pruned to eliminate duplicates Z: 37 47.321 2.334 0.682 0.680 0.944 0.667 CB 1.802 37 residues pruned to eliminate duplicates Z: 52 47.764 2.349 0.616 0.582 0.941 0.627 CB 1.730 52 residues pruned to eliminate duplicates Z: 54 46.498 2.321 0.564 0.567 0.962 0.642 CB 1.714 54 residues pruned to eliminate duplicates Z: 38 48.318 2.274 0.886 0.669 0.892 0.649 CA 1.776 38 residues pruned to eliminate duplicates Z: 36 54.142 2.373 0.808 0.691 0.971 0.714 CA 1.843 36 residues pruned to eliminate duplicates Z: 48 52.704 2.322 0.790 0.600 0.979 0.553 CB 1.719 48 residues pruned to eliminate duplicates Z: 56 46.507 2.307 0.657 0.550 0.964 0.655 CB 1.623 56 residues pruned to eliminate duplicates Z: 49 50.893 2.303 0.773 0.608 0.938 0.625 CB 1.732 49 residues pruned to eliminate duplicates Z: 38 47.867 2.332 0.819 0.633 0.919 0.649 CB 1.782 38 residues pruned to eliminate duplicates Z: 38 50.006 2.319 0.719 0.672 0.973 0.676 CB 1.808 38 residues pruned to eliminate duplicates Z: 48 50.356 2.345 0.650 0.631 0.936 0.723 CB 1.793 48 residues pruned to eliminate duplicates Z: 37 50.559 2.322 0.752 0.698 0.944 0.722 CB 1.829 37 residues pruned to eliminate duplicates Z: 103 54.943 2.208 0.652 0.521 0.931 0.637 CB 1.569 103 residues pruned to eliminate duplicates Z: 48 52.630 2.343 0.797 0.605 0.936 0.596 CB 1.763 48 residues pruned to eliminate duplicates Z: 37 50.868 2.327 0.884 0.662 0.917 0.667 CA 1.815 37 residues pruned to eliminate duplicates Z: 37 55.182 2.326 0.869 0.694 0.972 0.750 CB 1.822 37 residues pruned to eliminate duplicates Z: 37 52.152 2.348 0.746 0.678 0.972 0.611 CB 1.851 37 residues pruned to eliminate duplicates Z: 54 42.898 2.313 0.665 0.538 0.868 0.660 CB 1.698 54 residues pruned to eliminate duplicates Z: 52 46.091 2.310 0.669 0.569 0.922 0.608 CB 1.700 52 residues pruned to eliminate duplicates Z: 49 51.274 2.336 0.709 0.605 0.979 0.688 CB 1.714 49 residues pruned to eliminate duplicates Z: 48 52.693 2.351 0.738 0.639 0.936 0.702 CB 1.764 48 residues pruned to eliminate duplicates Z: 16 20.626 2.177 0.804 0.482 0.933 0.533 CB 1.479 16 residues pruned to eliminate duplicates Z: 48 55.281 2.318 0.816 0.634 0.957 0.596 CB 1.764 48 residues pruned to eliminate duplicates Z: 48 56.059 2.353 0.805 0.618 0.979 0.617 CB 1.760 48 residues pruned to eliminate duplicates Z: 49 46.869 2.331 0.641 0.596 0.938 0.625 CB 1.721 49 residues pruned to eliminate duplicates Z: 54 47.366 2.317 0.613 0.572 0.943 0.547 CB 1.721 54 residues pruned to eliminate duplicates Z: 47 49.275 2.364 0.585 0.641 0.957 0.652 CB 1.776 47 residues pruned to eliminate duplicates Z: 52 40.929 2.301 0.617 0.516 0.902 0.608 CB 1.681 52 residues pruned to eliminate duplicates Z: 56 48.673 2.303 0.705 0.538 0.964 0.473 CB 1.670 56 residues pruned to eliminate duplicates Z: 48 54.702 2.370 0.767 0.626 0.957 0.638 CB 1.768 48 residues pruned to eliminate duplicates Z: 46 57.469 2.390 0.776 0.638 0.978 0.644 CB 1.813 46 residues pruned to eliminate duplicates Z: 46 53.518 2.393 0.774 0.631 0.911 0.667 CB 1.824 46 residues pruned to eliminate duplicates Z: 36 28.760 2.182 0.541 0.532 0.943 0.543 CB 1.486 36 residues pruned to eliminate duplicates Z: 20 26.934 2.214 0.594 0.719 0.947 0.579 CB 1.516 20 residues pruned to eliminate duplicates Z: 48 45.066 2.201 0.812 0.609 0.936 0.596 CB 1.588 48 residues pruned to eliminate duplicates Z: 47 45.801 2.218 0.851 0.618 0.935 0.739 CB 1.574 47 residues pruned to eliminate duplicates Z: 24 29.593 2.158 0.702 0.669 1.000 0.565 CB 1.437 24 residues pruned to eliminate duplicates Z: 22 29.960 2.268 0.596 0.729 0.952 0.810 CB 1.544 22 residues pruned to eliminate duplicates Z: 29 27.120 2.092 0.627 0.644 0.964 0.679 CB 1.364 29 residues pruned to eliminate duplicates Z: 22 36.258 2.244 0.905 0.745 0.952 0.714 CB 1.562 22 residues pruned to eliminate duplicates Z: 20 26.502 2.162 0.846 0.664 0.895 0.684 CB 1.462 20 residues pruned to eliminate duplicates Z: 34 37.567 2.186 0.855 0.595 0.970 0.697 CB 1.519 34 residues pruned to eliminate duplicates Z: 47 46.067 2.201 0.872 0.625 0.913 0.717 CB 1.604 47 residues pruned to eliminate duplicates Z: 34 42.952 2.186 0.828 0.657 0.970 0.667 CA 1.667 34 residues pruned to eliminate duplicates Z: 48 41.902 2.196 0.730 0.596 0.936 0.638 CA 1.569 48 residues pruned to eliminate duplicates Z: 46 48.539 2.220 0.883 0.623 0.956 0.756 CB 1.613 46 residues pruned to eliminate duplicates Z: 44 38.035 2.124 0.818 0.592 0.884 0.698 CB 1.557 44 residues pruned to eliminate duplicates Z: 50 41.510 2.173 0.843 0.562 0.918 0.653 CB 1.517 50 residues pruned to eliminate duplicates Z: 49 36.566 2.140 0.707 0.583 0.875 0.729 CB 1.524 49 residues pruned to eliminate duplicates Z: 8 14.174 2.091 0.952 0.740 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 115 61.666 2.259 0.638 0.548 0.930 0.535 CB 1.602 86 residues pruned to eliminate duplicates Z: 12 13.225 1.900 0.629 0.660 0.818 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 74 52.862 2.268 0.656 0.563 0.918 0.589 CB 1.689 74 residues pruned to eliminate duplicates Z: 40 34.582 2.110 0.596 0.574 0.923 0.641 CA 1.659 40 residues pruned to eliminate duplicates Z: 54 48.493 2.361 0.654 0.535 0.925 0.585 CB 1.782 54 residues pruned to eliminate duplicates Z: 36 43.242 2.299 0.682 0.665 0.914 0.686 CB 1.775 36 residues pruned to eliminate duplicates Z: 98 53.784 2.273 0.609 0.542 0.918 0.588 CB 1.562 98 residues pruned to eliminate duplicates Z: 96 46.392 2.250 0.576 0.505 0.884 0.516 CB 1.511 96 residues pruned to eliminate duplicates Z: 37 43.875 2.269 0.712 0.672 0.944 0.722 CB 1.701 37 residues pruned to eliminate duplicates Z: 35 46.944 2.281 0.854 0.679 0.941 0.618 CB 1.717 35 residues pruned to eliminate duplicates Z: 98 56.841 2.273 0.610 0.543 0.948 0.526 CB 1.594 99 residues pruned to eliminate duplicates Z: 21 40.751 2.319 0.850 0.843 0.950 0.800 CB 1.664 21 residues pruned to eliminate duplicates Z: 56 45.839 2.324 0.640 0.515 0.927 0.600 CB 1.723 56 residues pruned to eliminate duplicates Z: 35 46.781 2.273 0.846 0.687 0.912 0.706 CB 1.767 35 residues pruned to eliminate duplicates Z: 86 57.054 2.308 0.694 0.555 0.929 0.565 CB 1.614 86 residues pruned to eliminate duplicates Z: 98 56.250 2.277 0.607 0.559 0.928 0.598 CB 1.588 98 residues pruned to eliminate duplicates Z: 50 52.580 2.354 0.746 0.569 0.959 0.612 CB 1.783 50 residues pruned to eliminate duplicates Z: 93 55.359 2.315 0.588 0.546 0.935 0.587 CB 1.606 93 residues pruned to eliminate duplicates Z: 34 45.558 2.291 0.803 0.704 0.909 0.576 CB 1.755 34 residues pruned to eliminate duplicates Z: 82 60.278 2.304 0.677 0.567 0.963 0.617 CB 1.687 82 residues pruned to eliminate duplicates Z: 96 54.540 2.281 0.579 0.546 0.937 0.600 CB 1.585 96 residues pruned to eliminate duplicates Z: 57 45.772 2.288 0.685 0.532 0.911 0.554 CB 1.687 57 residues pruned to eliminate duplicates Z: 98 54.604 2.279 0.596 0.548 0.938 0.598 CB 1.550 98 residues pruned to eliminate duplicates Z: 56 51.589 2.311 0.721 0.552 0.945 0.545 CB 1.759 56 residues pruned to eliminate duplicates Z: 45 52.983 2.320 0.726 0.635 1.000 0.568 CB 1.758 45 residues pruned to eliminate duplicates Z: 56 46.922 2.318 0.607 0.526 0.945 0.636 CB 1.751 56 residues pruned to eliminate duplicates Z: 93 56.312 2.281 0.655 0.566 0.924 0.576 CB 1.579 93 residues pruned to eliminate duplicates Z: 97 54.368 2.287 0.596 0.552 0.906 0.583 CB 1.596 97 residues pruned to eliminate duplicates Z: 6 3.090 1.734 0.364 0.244 1.000 0.200 CA 0.786 6 residues pruned to eliminate duplicates Z: 17 11.229 2.056 0.379 0.277 0.875 0.750 CA 1.456 17 residues pruned to eliminate duplicates Z: 55 47.522 2.321 0.644 0.563 0.926 0.593 CB 1.721 55 residues pruned to eliminate duplicates Z: 44 40.968 2.391 0.635 0.518 0.884 0.581 CB 1.776 44 residues pruned to eliminate duplicates Z: 56 48.011 2.320 0.648 0.534 0.927 0.600 CB 1.767 56 residues pruned to eliminate duplicates Z: 56 40.604 2.244 0.599 0.506 0.909 0.473 CB 1.668 56 residues pruned to eliminate duplicates Z: 74 54.031 2.353 0.590 0.561 0.932 0.548 CB 1.709 74 residues pruned to eliminate duplicates Z: 97 56.445 2.281 0.593 0.567 0.948 0.594 CB 1.567 97 residues pruned to eliminate duplicates Z: 59 44.411 2.281 0.621 0.510 0.931 0.603 CB 1.678 59 residues pruned to eliminate duplicates Z: 84 57.729 2.280 0.670 0.566 0.952 0.566 CB 1.640 84 residues pruned to eliminate duplicates Z: 7 5.543 1.571 0.881 0.391 0.833 0.667 CA 1.031 7 residues pruned to eliminate duplicates Z: 82 58.610 2.316 0.657 0.581 0.951 0.556 CB 1.652 82 residues pruned to eliminate duplicates Z: 102 55.608 2.264 0.657 0.561 0.921 0.634 CB 1.510 102 residues pruned to eliminate duplicates Z: 28 33.192 2.278 0.660 0.680 0.926 0.556 CB 1.546 28 residues pruned to eliminate duplicates Z: 45 31.729 2.235 0.412 0.580 0.932 0.545 CB 1.507 44 residues pruned to eliminate duplicates Z: 17 27.938 2.264 0.671 0.726 0.938 0.562 CB 1.606 17 residues pruned to eliminate duplicates Z: 27 34.238 2.371 0.515 0.643 0.962 0.654 CB 1.701 27 residues pruned to eliminate duplicates Z: 52 31.392 2.247 0.429 0.525 0.941 0.686 CB 1.419 52 residues pruned to eliminate duplicates Z: 34 28.569 2.237 0.469 0.605 0.939 0.667 CB 1.458 34 residues pruned to eliminate duplicates Z: 96 55.075 2.322 0.568 0.566 0.905 0.589 CB 1.608 96 residues pruned to eliminate duplicates Z: 43 32.042 2.258 0.492 0.608 0.905 0.643 CB 1.464 43 residues pruned to eliminate duplicates Z: 65 36.899 2.282 0.453 0.475 0.906 0.531 CB 1.576 65 residues pruned to eliminate duplicates Z: 42 30.752 2.226 0.465 0.570 0.927 0.537 CB 1.485 42 residues pruned to eliminate duplicates Z: 98 58.268 2.279 0.639 0.586 0.938 0.670 CB 1.555 98 residues pruned to eliminate duplicates Z: 77 59.171 2.325 0.622 0.592 0.974 0.658 CB 1.693 75 residues pruned to eliminate duplicates Z: 18 26.077 2.211 0.523 0.766 0.941 0.647 CB 1.576 18 residues pruned to eliminate duplicates Z: 30 35.859 2.336 0.549 0.630 0.966 0.621 CB 1.687 30 residues pruned to eliminate duplicates Z: 42 34.336 2.228 0.651 0.607 0.927 0.707 CB 1.421 42 residues pruned to eliminate duplicates Z: 98 55.762 2.273 0.641 0.548 0.928 0.588 CB 1.561 98 residues pruned to eliminate duplicates Z: 44 33.201 2.220 0.546 0.572 0.907 0.512 CB 1.517 44 residues pruned to eliminate duplicates Z: 42 31.787 2.265 0.513 0.599 0.902 0.610 CB 1.461 42 residues pruned to eliminate duplicates Z: 28 26.819 2.253 0.505 0.580 0.889 0.593 CB 1.585 28 residues pruned to eliminate duplicates Z: 42 34.017 2.223 0.545 0.626 0.951 0.659 CB 1.444 42 residues pruned to eliminate duplicates Z: 30 31.969 2.278 0.470 0.657 0.966 0.655 CB 1.588 30 residues pruned to eliminate duplicates Z: 30 36.217 2.309 0.618 0.665 0.931 0.552 CB 1.660 30 residues pruned to eliminate duplicates Z: 34 30.239 2.246 0.651 0.589 0.879 0.667 CB 1.483 34 residues pruned to eliminate duplicates Z: 60 49.071 2.266 0.653 0.621 0.932 0.576 CA 1.632 60 residues pruned to eliminate duplicates Z: 59 50.549 2.272 0.698 0.646 0.914 0.621 CB 1.643 37 residues pruned to eliminate duplicates Z: 6 5.501 1.560 1.003 0.408 1.000 0.800 CA 0.867 6 residues pruned to eliminate duplicates Z: 34 50.282 2.298 0.816 0.701 0.970 0.667 CB 1.802 34 residues pruned to eliminate duplicates Z: 32 46.302 2.326 0.767 0.687 0.935 0.742 CA 1.823 32 residues pruned to eliminate duplicates Z: 56 42.383 2.292 0.606 0.541 0.909 0.527 CB 1.641 56 residues pruned to eliminate duplicates Z: 88 53.854 2.290 0.581 0.563 0.920 0.621 CB 1.632 88 residues pruned to eliminate duplicates Z: 58 48.058 2.290 0.668 0.515 0.965 0.579 CB 1.701 58 residues pruned to eliminate duplicates Z: 55 47.956 2.339 0.611 0.524 0.963 0.556 CB 1.757 55 residues pruned to eliminate duplicates Z: 82 54.140 2.307 0.583 0.539 0.975 0.642 CB 1.625 82 residues pruned to eliminate duplicates Z: 42 34.504 2.282 0.568 0.617 0.927 0.634 CB 1.454 42 residues pruned to eliminate duplicates Z: 95 59.008 2.319 0.668 0.563 0.936 0.606 CB 1.581 95 residues pruned to eliminate duplicates Z: 11 10.406 2.074 0.501 0.519 0.900 0.200 CB 1.152 11 residues pruned to eliminate duplicates Z: 101 54.969 2.248 0.632 0.545 0.930 0.550 CB 1.541 44 residues pruned to eliminate duplicates Z: 9 14.409 1.996 0.411 0.875 1.000 0.375 CB 1.316 9 residues pruned to eliminate duplicates Z: 10 13.670 2.001 0.769 0.638 0.889 0.444 CB 1.272 10 residues pruned to eliminate duplicates Z: 10 12.150 2.014 0.491 0.618 1.000 0.444 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 9.751 2.085 0.576 0.591 0.889 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 23 18.600 2.049 0.622 0.420 0.909 0.545 CB 1.426 10 residues pruned to eliminate duplicates Z: 10 11.197 1.922 0.540 0.696 0.889 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 60 30.130 2.134 0.542 0.541 0.881 0.678 CB 1.299 60 residues pruned to eliminate duplicates Z: 23 14.905 2.005 0.565 0.521 0.864 0.545 CB 1.148 23 residues pruned to eliminate duplicates Z: 11 10.095 2.100 0.657 0.315 0.800 0.400 CB 1.407 11 residues pruned to eliminate duplicates Z: 11 8.816 1.923 1.003 0.396 0.700 0.400 CB 1.154 10 residues pruned to eliminate duplicates Z: 6 5.235 1.517 0.437 0.419 1.000 0.600 CA 1.169 8 residues pruned to eliminate duplicates Z: 10 24.030 2.202 0.717 0.881 1.000 0.556 CA 1.534 Z: 10 21.224 2.145 0.787 0.889 0.889 0.556 CA 1.495 10 residues pruned to eliminate duplicates Z: 10 23.896 2.305 0.658 0.824 1.000 0.556 CA 1.575 11 residues pruned to eliminate duplicates Z: 9 20.218 2.209 0.739 0.801 1.000 0.625 CB 1.431 9 residues pruned to eliminate duplicates Z: 17 24.363 2.116 0.906 0.551 0.938 0.625 CB 1.533 9 residues pruned to eliminate duplicates Z: 9 21.255 2.384 0.426 0.782 1.000 0.500 CA 1.724 9 residues pruned to eliminate duplicates Z: 47 46.432 2.207 0.921 0.638 0.935 0.674 CB 1.517 64 residues pruned to eliminate duplicates Z: 15 22.250 2.116 0.790 0.600 0.929 0.643 CB 1.537 Z: 13 9.184 1.825 0.516 0.546 0.667 0.417 CB 1.373 13 residues pruned to eliminate duplicates Z: 15 19.321 2.093 0.654 0.617 0.929 0.500 CB 1.438 16 residues pruned to eliminate duplicates Z: 7 6.726 1.769 0.311 0.711 0.833 0.500 CA 1.173 7 residues pruned to eliminate duplicates Z: 24 14.545 1.897 0.830 0.335 0.870 0.478 CB 1.203 26 residues pruned to eliminate duplicates Z: 7 7.723 1.613 0.642 0.678 0.833 0.333 C 1.212 7 residues pruned to eliminate duplicates Z: 12 10.724 1.820 0.560 0.422 1.000 0.455 CA 1.235 12 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 9 B: 141 C: 12 D: 10 E: 25 CC for partial structure against native data = 33.60 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.452, Connect. = 0.701 for dens.mod. cycle 1 = 0.303, Contrast = 0.517, Connect. = 0.731 for dens.mod. cycle 2 = 0.303, Contrast = 0.613, Connect. = 0.766 for dens.mod. cycle 3 = 0.303, Contrast = 0.616, Connect. = 0.770 for dens.mod. cycle 4 = 0.303, Contrast = 0.625, Connect. = 0.773 for dens.mod. cycle 5 = 0.303, Contrast = 0.628, Connect. = 0.776 for dens.mod. cycle 6 = 0.303, Contrast = 0.632, Connect. = 0.778 for dens.mod. cycle 7 = 0.303, Contrast = 0.633, Connect. = 0.779 for dens.mod. cycle 8 TimeTaking 138.97