null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:51:28 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: ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.ins Phases from ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.phi Native data from ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.hkl Listing output to ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.lst Phases output to ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.phs Poly-Ala trace output to ./2etj-1.7-parrot-hancs/2etj-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: P 31 Allowed origin shift code: 11 25221 Reflections read from file ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.phi 25221 Reflections read from file ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.hkl 25221 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.000008h^2 +0.000008k^2 +0.000027l^2 +0.000000kl +0.000000hl +0.000008hk 8 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 128 x 45 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.300, Contrast = 0.379, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1341 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 27.697 2.191 0.725 0.887 0.900 0.800 CA 1.857 B: 17 43.068 2.283 0.935 0.936 1.000 0.938 CA 1.697 C: 9 18.118 2.276 0.581 0.758 0.875 0.750 CB 1.618 D: 18 37.121 2.280 0.743 0.935 0.941 0.824 CB 1.677 18 residues pruned to eliminate duplicates E: 14 31.108 2.057 0.978 0.920 0.923 0.923 CB 1.617 F: 13 36.327 2.156 1.191 0.912 1.000 0.833 CB 1.572 14 residues pruned to eliminate duplicates G: 18 43.687 2.304 1.033 0.937 0.941 0.882 CB 1.672 18 residues pruned to eliminate duplicates H: 14 33.208 2.028 1.175 0.894 1.000 0.923 CB 1.498 14 residues pruned to eliminate duplicates I: 11 27.862 2.181 0.764 0.881 0.900 0.700 CA 1.842 11 residues pruned to eliminate duplicates J: 10 24.325 2.137 1.035 0.757 1.000 0.778 CB 1.484 K: 12 28.523 2.229 0.823 0.890 1.000 0.818 CB 1.523 L: 18 36.384 2.281 0.733 0.922 0.941 0.882 CB 1.669 18 residues pruned to eliminate duplicates M: 12 35.743 2.254 0.928 0.931 1.000 0.909 CA 1.733 12 residues pruned to eliminate duplicates N: 11 19.749 2.081 0.888 0.651 1.000 0.700 CB 1.381 10 residues pruned to eliminate duplicates O: 18 31.860 2.244 0.580 0.896 0.941 0.882 CB 1.658 18 residues pruned to eliminate duplicates P: 9 28.669 2.285 1.408 0.765 0.875 0.750 CA 1.664 9 residues pruned to eliminate duplicates Q: 8 33.057 2.422 1.087 0.852 1.000 0.571 CB 1.828 9 residues pruned to eliminate duplicates R: 9 12.846 2.101 0.822 0.781 0.875 0.750 CB 1.058 9 residues pruned to eliminate duplicates S: 20 30.772 1.946 0.904 0.843 0.895 0.368 CB 1.585 11 residues pruned to eliminate duplicates T: 34 20.621 2.106 0.809 0.479 0.818 0.606 CB 1.177 10 residues pruned to eliminate duplicates U: 15 38.005 2.316 0.947 0.950 0.929 0.643 CB 1.673 15 residues pruned to eliminate duplicates V: 12 24.120 2.233 0.641 0.907 1.000 0.818 CB 1.410 12 residues pruned to eliminate duplicates W: 18 31.411 2.257 0.566 0.928 0.941 0.882 CB 1.603 18 residues pruned to eliminate duplicates X: 18 35.748 2.275 0.796 0.909 0.941 0.765 CB 1.600 18 residues pruned to eliminate duplicates Y: 10 14.653 2.254 0.618 0.689 0.778 0.778 CB 1.448 10 residues pruned to eliminate duplicates Z: 17 37.815 2.288 0.718 0.925 1.000 1.000 CA 1.687 17 residues pruned to eliminate duplicates Z: 11 32.075 2.183 0.774 0.909 1.000 0.700 CA 1.859 11 residues pruned to eliminate duplicates Z: 12 6.515 1.986 0.233 0.402 0.818 0.636 CB 1.087 Z: 19 12.046 2.116 0.714 0.366 0.833 0.722 CB 1.084 19 residues pruned to eliminate duplicates Z: 27 38.315 2.100 0.986 0.931 0.962 0.423 CB 1.309 Z: 26 20.645 2.222 0.740 0.446 0.840 0.640 CB 1.344 26 residues pruned to eliminate duplicates Z: 13 25.209 1.931 0.663 0.898 1.000 0.583 C 1.621 13 residues pruned to eliminate duplicates Z: 26 41.149 2.127 1.169 0.945 0.960 0.720 CB 1.286 26 residues pruned to eliminate duplicates Z: 12 24.038 2.254 0.538 0.872 1.000 0.909 CB 1.524 12 residues pruned to eliminate duplicates Z: 27 39.148 2.114 0.886 0.930 0.962 0.846 CB 1.401 28 residues pruned to eliminate duplicates Z: 27 36.619 2.112 0.771 0.943 1.000 0.962 CB 1.330 27 residues pruned to eliminate duplicates Z: 14 32.983 2.075 0.899 0.933 1.000 0.923 CA 1.620 14 residues pruned to eliminate duplicates Z: 6 11.980 2.054 0.465 0.779 0.800 0.600 CA 1.740 6 residues pruned to eliminate duplicates Z: 26 41.738 2.121 1.097 0.947 0.960 0.720 CB 1.351 26 residues pruned to eliminate duplicates Z: 11 23.479 2.062 0.449 0.891 1.000 1.000 CA 1.787 11 residues pruned to eliminate duplicates Z: 18 44.084 2.292 1.155 0.931 0.941 0.706 CB 1.607 18 residues pruned to eliminate duplicates Z: 20 29.657 1.922 0.706 0.851 0.947 0.526 CA 1.621 20 residues pruned to eliminate duplicates Z: 22 33.119 2.049 0.840 0.941 1.000 0.952 CB 1.330 22 residues pruned to eliminate duplicates Z: 6 14.741 1.971 0.513 0.805 1.000 0.800 CA 1.693 6 residues pruned to eliminate duplicates Z: 26 47.156 2.172 1.105 0.956 1.000 0.800 CB 1.417 26 residues pruned to eliminate duplicates Z: 26 36.927 2.062 1.120 0.918 0.960 0.840 CB 1.242 26 residues pruned to eliminate duplicates Z: 26 44.271 2.176 1.045 0.949 0.960 0.680 CB 1.431 26 residues pruned to eliminate duplicates Z: 12 23.329 2.235 0.631 0.906 0.909 0.727 CB 1.509 12 residues pruned to eliminate duplicates Z: 10 9.899 2.152 0.484 0.507 0.889 0.444 CB 1.154 Z: 13 15.021 2.249 0.323 0.441 0.917 0.667 CB 1.689 9 residues pruned to eliminate duplicates Z: 26 40.643 2.164 0.888 0.954 0.960 0.880 CB 1.425 26 residues pruned to eliminate duplicates Z: 24 15.928 2.212 0.649 0.391 0.826 0.565 CB 1.236 24 residues pruned to eliminate duplicates Z: 24 35.059 2.013 1.009 0.881 0.957 0.783 CB 1.369 24 residues pruned to eliminate duplicates Z: 18 36.712 2.286 0.802 0.922 0.941 0.824 CB 1.615 18 residues pruned to eliminate duplicates Z: 12 20.304 2.204 0.435 0.831 0.909 0.909 CB 1.600 12 residues pruned to eliminate duplicates Z: 17 42.504 2.309 0.886 0.929 1.000 0.938 CB 1.707 17 residues pruned to eliminate duplicates Z: 13 33.061 2.181 0.861 0.908 1.000 0.833 CA 1.670 13 residues pruned to eliminate duplicates Z: 27 42.231 2.131 0.971 0.953 1.000 0.731 CB 1.358 27 residues pruned to eliminate duplicates Z: 10 19.844 2.187 0.985 0.674 1.000 0.778 CB 1.298 10 residues pruned to eliminate duplicates Z: 17 33.044 2.255 0.572 0.933 1.000 0.938 CA 1.627 17 residues pruned to eliminate duplicates Z: 11 21.724 2.238 0.498 0.852 1.000 0.800 CB 1.515 11 residues pruned to eliminate duplicates Z: 12 20.886 2.184 0.854 0.826 0.818 0.818 CB 1.434 12 residues pruned to eliminate duplicates Z: 11 38.013 2.181 1.099 0.914 1.000 0.800 CA 1.857 11 residues pruned to eliminate duplicates Z: 11 34.149 2.163 0.946 0.900 1.000 0.600 CB 1.832 25 residues pruned to eliminate duplicates Z: 45 28.576 2.111 0.621 0.528 0.841 0.682 CB 1.457 47 residues pruned to eliminate duplicates Z: 27 46.312 2.125 1.047 0.957 1.000 0.885 CB 1.434 26 residues pruned to eliminate duplicates Z: 12 32.333 2.278 0.953 0.912 1.000 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 14 30.581 2.067 0.776 0.904 1.000 0.846 CB 1.646 14 residues pruned to eliminate duplicates Z: 12 24.306 2.103 0.708 0.896 0.909 0.909 CB 1.607 12 residues pruned to eliminate duplicates Z: 6 22.985 2.169 1.079 0.864 1.000 1.000 CB 1.671 6 residues pruned to eliminate duplicates Z: 25 21.432 2.262 0.753 0.466 0.875 0.625 CB 1.305 25 residues pruned to eliminate duplicates Z: 8 14.782 1.998 0.308 0.744 1.000 0.714 CA 1.717 8 residues pruned to eliminate duplicates Z: 36 35.305 2.147 0.787 0.657 0.971 0.629 CB 1.384 28 residues pruned to eliminate duplicates Z: 19 31.290 2.115 0.765 0.910 1.000 0.889 CB 1.401 19 residues pruned to eliminate duplicates Z: 6 13.239 1.999 0.336 0.815 1.000 1.000 CA 1.686 6 residues pruned to eliminate duplicates Z: 8 24.071 2.178 0.817 0.850 1.000 1.000 CA 1.703 8 residues pruned to eliminate duplicates Z: 10 19.612 2.270 0.271 0.908 1.000 0.889 CB 1.609 10 residues pruned to eliminate duplicates Z: 10 6.685 1.574 0.190 0.755 0.778 0.667 O 1.219 10 residues pruned to eliminate duplicates Z: 13 26.683 2.157 0.653 0.928 0.917 0.917 CA 1.650 13 residues pruned to eliminate duplicates Z: 27 41.410 2.106 0.937 0.950 1.000 0.846 CB 1.372 27 residues pruned to eliminate duplicates Z: 28 38.919 2.091 0.917 0.933 0.963 0.815 CB 1.354 28 residues pruned to eliminate duplicates Z: 27 40.730 2.092 1.011 0.952 1.000 0.500 CB 1.308 27 residues pruned to eliminate duplicates Z: 8 7.401 1.769 0.081 0.697 1.000 0.714 CA 1.222 Z: 16 24.190 1.829 0.693 0.879 1.000 0.800 CB 1.462 16 residues pruned to eliminate duplicates Z: 10 13.827 1.982 0.769 0.657 0.889 0.778 CB 1.277 10 residues pruned to eliminate duplicates Z: 12 20.467 2.149 0.839 0.782 0.818 0.636 CB 1.489 12 residues pruned to eliminate duplicates Z: 28 35.830 2.037 0.758 0.953 0.963 0.926 CB 1.376 28 residues pruned to eliminate duplicates Z: 19 14.297 2.085 0.457 0.442 0.778 0.556 CB 1.514 19 residues pruned to eliminate duplicates Z: 12 21.495 2.201 0.400 0.881 1.000 0.818 CB 1.523 12 residues pruned to eliminate duplicates Z: 11 28.252 2.001 0.872 0.924 1.000 0.600 CB 1.675 11 residues pruned to eliminate duplicates Z: 25 13.282 2.086 0.715 0.400 0.792 0.458 CB 1.063 25 residues pruned to eliminate duplicates Z: 64 40.233 2.103 0.643 0.647 0.952 0.714 CB 1.343 63 residues pruned to eliminate duplicates Z: 6 18.287 2.346 0.742 0.758 1.000 0.800 CB 1.591 6 residues pruned to eliminate duplicates Z: 34 20.199 2.082 0.813 0.501 0.848 0.667 CB 1.096 35 residues pruned to eliminate duplicates Z: 12 9.640 2.133 0.580 0.361 0.727 0.455 CB 1.377 Z: 9 9.144 1.466 0.409 0.898 1.000 0.875 CB 1.119 Z: 10 19.046 2.172 0.822 0.785 0.889 0.556 CB 1.404 9 residues pruned to eliminate duplicates Z: 13 9.015 1.886 0.427 0.430 0.917 0.667 CB 1.134 Z: 44 41.105 2.118 0.932 0.627 0.977 0.651 CB 1.392 45 residues pruned to eliminate duplicates Z: 21 28.999 1.876 0.579 0.856 1.000 0.850 CA 1.614 21 residues pruned to eliminate duplicates Z: 8 10.818 1.600 0.478 0.882 1.000 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 45 47.462 2.181 0.685 0.627 0.977 0.705 CB 1.768 46 residues pruned to eliminate duplicates Z: 10 11.426 2.192 0.292 0.456 0.889 0.667 CB 1.582 9 residues pruned to eliminate duplicates Z: 15 10.213 1.819 0.933 0.488 0.786 0.500 CB 1.000 15 residues pruned to eliminate duplicates Z: 14 35.260 2.066 1.122 0.935 1.000 0.846 CB 1.554 14 residues pruned to eliminate duplicates Z: 10 6.563 2.005 0.298 0.638 0.889 0.778 CB 0.831 10 residues pruned to eliminate duplicates Z: 25 21.283 2.253 0.787 0.436 0.875 0.583 CB 1.317 25 residues pruned to eliminate duplicates Z: 12 20.835 2.222 0.423 0.902 1.000 0.909 CB 1.417 12 residues pruned to eliminate duplicates Z: 8 9.674 1.732 0.211 0.752 1.000 0.714 C 1.392 8 residues pruned to eliminate duplicates Z: 47 44.815 2.137 0.939 0.647 0.935 0.674 CB 1.487 43 residues pruned to eliminate duplicates Z: 27 44.158 2.139 1.143 0.953 1.000 0.692 CB 1.300 27 residues pruned to eliminate duplicates 6 1.013 1.477 -0.364 0.221 1.000 0.400 CB 0.669 ? Z: 44 41.379 2.148 0.749 0.647 0.907 0.721 CB 1.615 44 residues pruned to eliminate duplicates Z: 45 42.758 2.081 0.951 0.682 0.955 0.477 CB 1.407 42 residues pruned to eliminate duplicates Z: 13 14.479 2.280 0.666 0.527 0.917 0.583 CB 1.169 13 residues pruned to eliminate duplicates Z: 23 32.989 2.104 0.638 0.777 1.000 0.727 CB 1.599 23 residues pruned to eliminate duplicates Z: 12 25.732 2.183 0.650 0.922 1.000 0.727 CB 1.515 12 residues pruned to eliminate duplicates Z: 11 29.434 2.187 0.682 0.900 1.000 0.900 CA 1.807 11 residues pruned to eliminate duplicates Z: 20 31.112 1.890 0.777 0.873 0.947 0.632 CA 1.634 18 residues pruned to eliminate duplicates Z: 17 14.623 2.187 0.569 0.502 0.875 0.750 CB 1.215 17 residues pruned to eliminate duplicates Z: 17 39.420 2.311 0.782 0.934 1.000 1.000 CB 1.669 17 residues pruned to eliminate duplicates Z: 11 13.190 1.997 0.471 0.597 0.900 0.700 CA 1.437 11 residues pruned to eliminate duplicates Z: 9 14.913 2.173 0.838 0.555 1.000 0.625 CA 1.252 9 residues pruned to eliminate duplicates Z: 39 35.676 2.054 0.931 0.736 0.947 0.500 CB 1.246 39 residues pruned to eliminate duplicates Z: 17 27.035 2.193 0.514 0.883 0.938 0.750 CB 1.570 17 residues pruned to eliminate duplicates Z: 26 14.616 2.012 0.633 0.432 0.840 0.560 CB 1.137 26 residues pruned to eliminate duplicates Z: 16 26.381 2.033 0.814 0.744 0.867 0.867 CB 1.713 16 residues pruned to eliminate duplicates Z: 28 22.274 2.148 0.799 0.497 0.889 0.704 CB 1.252 28 residues pruned to eliminate duplicates Z: 10 12.497 2.082 0.657 0.607 0.889 0.778 CB 1.227 10 residues pruned to eliminate duplicates Z: 40 34.075 2.160 0.714 0.607 0.949 0.769 CB 1.404 40 residues pruned to eliminate duplicates Z: 11 13.864 1.977 0.493 0.617 1.000 0.800 CB 1.330 11 residues pruned to eliminate duplicates Z: 27 36.854 2.085 0.973 0.930 0.962 0.846 CB 1.278 27 residues pruned to eliminate duplicates Z: 12 27.839 1.950 1.145 0.907 1.000 0.364 CB 1.427 12 residues pruned to eliminate duplicates Z: 9 6.820 1.877 0.423 0.487 1.000 0.750 CB 0.914 9 residues pruned to eliminate duplicates Z: 7 9.125 1.943 0.662 0.736 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 14 33.052 2.366 1.163 0.748 0.923 0.692 CB 1.555 14 residues pruned to eliminate duplicates Z: 6 10.575 2.111 0.721 0.724 1.000 0.400 CB 1.064 6 residues pruned to eliminate duplicates Z: 27 40.311 2.128 0.801 0.952 1.000 1.000 CB 1.420 27 residues pruned to eliminate duplicates Z: 33 53.663 2.246 1.266 0.752 1.000 0.656 CB 1.489 38 residues pruned to eliminate duplicates Z: 10 21.606 1.818 0.969 0.900 1.000 0.556 CB 1.437 9 residues pruned to eliminate duplicates Z: 6 2.220 1.592 0.481 0.532 0.800 0.600 CB 0.510 Z: 13 13.505 2.019 0.494 0.510 0.833 0.667 CB 1.536 13 residues pruned to eliminate duplicates Z: 10 17.597 2.167 0.458 0.790 0.889 0.889 CB 1.619 10 residues pruned to eliminate duplicates Z: 43 32.332 2.050 0.656 0.607 0.905 0.667 CB 1.468 43 residues pruned to eliminate duplicates Z: 13 18.582 2.265 0.713 0.446 0.917 0.667 CB 1.594 Z: 6 4.329 1.514 0.223 0.460 1.000 0.800 CB 1.090 Z: 7 5.445 1.457 0.279 0.828 0.833 0.667 CA 1.078 7 residues pruned to eliminate duplicates Z: 25 46.537 2.185 1.041 0.956 1.000 0.917 CB 1.462 25 residues pruned to eliminate duplicates Z: 8 9.810 1.856 0.254 0.745 0.857 0.857 C 1.493 8 residues pruned to eliminate duplicates Z: 23 8.202 1.791 0.471 0.383 0.818 0.500 CB 0.919 15 residues pruned to eliminate duplicates Z: 24 33.176 2.092 0.856 0.740 0.957 0.565 CB 1.503 24 residues pruned to eliminate duplicates Z: 7 7.181 1.735 0.504 0.778 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 8.862 1.686 0.319 0.728 0.875 0.750 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 9.553 1.478 0.364 0.898 1.000 0.750 CA 1.198 9 residues pruned to eliminate duplicates Z: 14 18.822 2.025 0.797 0.903 0.846 0.462 CB 1.209 14 residues pruned to eliminate duplicates Z: 28 35.733 2.046 0.774 0.916 1.000 0.741 CB 1.338 28 residues pruned to eliminate duplicates Z: 16 14.943 2.242 0.624 0.474 0.867 0.600 CB 1.256 16 residues pruned to eliminate duplicates Z: 9 7.450 1.487 0.593 0.828 1.000 0.625 CB 0.838 9 residues pruned to eliminate duplicates Z: 26 35.036 2.153 0.865 0.689 0.960 0.600 CB 1.529 26 residues pruned to eliminate duplicates Z: 7 2.886 1.596 0.057 0.262 0.833 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 5.427 1.448 0.694 0.780 0.800 0.800 N 0.967 6 1.451 1.500 0.631 0.328 0.400 0.400 CB 0.801 ? Z: 45 40.053 2.118 0.671 0.565 0.955 0.705 CA 1.678 45 residues pruned to eliminate duplicates Z: 11 10.282 1.443 0.595 0.907 1.000 0.700 CB 1.004 9 residues pruned to eliminate duplicates Z: 25 36.275 2.085 0.948 0.900 0.958 0.583 CB 1.359 25 residues pruned to eliminate duplicates Z: 12 7.957 1.946 0.132 0.476 0.909 0.636 CB 1.228 12 residues pruned to eliminate duplicates Z: 9 9.388 1.963 0.137 0.603 1.000 0.500 CB 1.349 9 residues pruned to eliminate duplicates Z: 14 24.263 2.053 0.978 0.708 0.923 0.692 CB 1.486 14 residues pruned to eliminate duplicates Z: 29 24.732 2.091 0.525 0.543 0.857 0.643 CB 1.640 23 residues pruned to eliminate duplicates Z: 30 20.717 2.239 0.285 0.571 0.862 0.621 CB 1.447 29 residues pruned to eliminate duplicates Z: 25 38.557 2.128 1.045 0.929 0.958 0.583 CB 1.321 25 residues pruned to eliminate duplicates Z: 12 23.958 1.948 0.606 0.906 1.000 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 12 5.607 1.758 0.292 0.171 0.909 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 46 36.427 2.084 0.916 0.604 0.933 0.578 CB 1.320 46 residues pruned to eliminate duplicates Z: 7 3.322 1.867 -0.104 0.448 0.833 0.500 CB 1.027 7 residues pruned to eliminate duplicates Z: 6 8.600 1.938 0.307 0.750 1.000 1.000 CB 1.215 5 residues pruned to eliminate duplicates Z: 30 29.797 2.207 0.590 0.592 0.897 0.621 CB 1.610 31 residues pruned to eliminate duplicates Z: 11 19.816 2.260 0.368 0.881 1.000 0.900 CB 1.468 11 residues pruned to eliminate duplicates Z: 27 49.900 2.156 1.046 0.923 1.000 0.962 CB 1.559 50 residues pruned to eliminate duplicates Z: 36 37.584 2.198 0.821 0.543 0.943 0.629 CB 1.614 36 residues pruned to eliminate duplicates Z: 28 42.050 2.068 1.085 0.949 1.000 0.519 CB 1.295 28 residues pruned to eliminate duplicates Z: 25 43.104 2.143 1.083 0.833 1.000 0.583 CB 1.478 25 residues pruned to eliminate duplicates Z: 71 54.015 2.260 0.682 0.580 0.943 0.629 CB 1.667 71 residues pruned to eliminate duplicates Z: 11 6.854 1.958 0.370 0.381 0.800 0.600 CB 1.146 Z: 19 23.528 2.150 0.908 0.612 0.889 0.556 CB 1.367 19 residues pruned to eliminate duplicates Z: 18 12.729 2.086 0.692 0.411 0.824 0.765 CB 1.165 18 residues pruned to eliminate duplicates Z: 14 20.546 2.049 0.573 0.799 0.923 0.692 CB 1.474 14 residues pruned to eliminate duplicates Z: 11 17.516 1.773 0.682 0.808 1.000 0.600 CA 1.420 11 residues pruned to eliminate duplicates Z: 14 39.276 2.283 1.096 0.784 1.000 0.615 CB 1.772 14 residues pruned to eliminate duplicates Z: 11 11.527 2.156 0.939 0.302 0.800 0.600 CB 1.360 11 residues pruned to eliminate duplicates Z: 27 23.500 1.977 0.613 0.498 1.000 0.654 CB 1.449 27 residues pruned to eliminate duplicates Z: 17 49.404 2.317 1.280 0.960 1.000 0.625 CB 1.602 17 residues pruned to eliminate duplicates Z: 11 6.126 1.735 0.518 0.657 1.000 0.800 CB 0.636 Z: 16 9.109 1.748 0.410 0.287 0.867 0.467 CB 1.400 16 residues pruned to eliminate duplicates Z: 19 21.391 2.216 0.670 0.582 0.889 0.611 CB 1.416 19 residues pruned to eliminate duplicates Z: 15 14.539 1.990 0.801 0.437 0.857 0.571 CB 1.350 15 residues pruned to eliminate duplicates Z: 8 6.930 1.702 0.186 0.496 1.000 0.571 CB 1.302 8 residues pruned to eliminate duplicates 6 0.453 1.386 0.163 0.404 0.600 0.400 CB 0.232 ? 187 residues left after pruning, divided into chains as follows: A: 34 B: 9 C: 79 D: 14 E: 8 F: 43 CC for partial structure against native data = 40.86 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.472, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.657, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.701, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.714, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1159 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 252 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 37.497 2.203 0.845 0.915 1.000 0.923 CB 1.809 B: 20 27.405 2.111 0.593 0.839 0.947 0.737 CB 1.474 C: 9 27.792 2.312 1.156 0.855 0.875 0.750 CB 1.662 D: 14 32.575 2.230 0.670 0.932 1.000 0.923 CA 1.694 14 residues pruned to eliminate duplicates E: 14 37.632 2.208 0.906 0.938 1.000 1.000 CA 1.725 14 residues pruned to eliminate duplicates F: 18 36.481 2.425 0.577 0.906 0.941 0.824 CA 1.748 G: 18 37.679 2.426 0.707 0.896 0.882 0.765 CA 1.791 18 residues pruned to eliminate duplicates H: 18 43.811 2.430 0.837 0.928 0.941 0.824 CA 1.771 18 residues pruned to eliminate duplicates I: 18 34.230 2.380 0.784 0.864 0.824 0.706 CB 1.741 18 residues pruned to eliminate duplicates J: 11 34.979 2.430 0.708 0.918 1.000 0.900 CB 1.880 11 residues pruned to eliminate duplicates K: 18 40.095 2.418 0.577 0.935 1.000 0.941 CA 1.778 18 residues pruned to eliminate duplicates L: 27 45.528 2.300 0.736 0.944 1.000 0.923 CB 1.548 M: 14 32.764 2.264 0.919 0.898 0.846 0.769 CB 1.768 14 residues pruned to eliminate duplicates N: 11 28.739 2.412 0.401 0.911 1.000 1.000 CB 1.907 11 residues pruned to eliminate duplicates O: 26 42.929 2.317 0.617 0.964 1.000 0.920 CB 1.566 26 residues pruned to eliminate duplicates P: 12 31.737 2.300 0.841 0.865 1.000 0.818 CA 1.656 Q: 12 26.735 2.205 0.594 0.903 1.000 0.727 CB 1.635 12 residues pruned to eliminate duplicates R: 18 38.349 2.381 0.627 0.943 1.000 0.882 CA 1.663 18 residues pruned to eliminate duplicates S: 19 32.495 2.277 0.589 0.909 0.889 0.833 CA 1.691 19 residues pruned to eliminate duplicates T: 18 49.191 2.429 1.003 0.930 0.941 0.647 CB 1.822 18 residues pruned to eliminate duplicates U: 14 36.771 2.240 0.774 0.952 1.000 0.923 CB 1.768 14 residues pruned to eliminate duplicates V: 10 22.377 2.123 1.072 0.749 0.889 0.778 CB 1.526 W: 10 18.560 2.032 1.150 0.586 0.889 0.778 CB 1.467 9 residues pruned to eliminate duplicates X: 26 47.850 2.331 0.770 0.948 1.000 0.880 CB 1.602 26 residues pruned to eliminate duplicates Y: 15 29.832 2.142 0.797 0.906 0.929 0.857 CB 1.586 15 residues pruned to eliminate duplicates Z: 23 47.330 2.354 0.900 0.954 1.000 0.909 CB 1.551 23 residues pruned to eliminate duplicates Z: 9 23.129 2.361 0.762 0.819 0.875 0.875 CB 1.702 9 residues pruned to eliminate duplicates Z: 18 38.443 2.401 0.624 0.935 0.941 0.882 CA 1.770 18 residues pruned to eliminate duplicates Z: 15 30.679 2.127 0.767 0.927 0.929 0.786 CB 1.647 14 residues pruned to eliminate duplicates Z: 8 37.870 2.476 1.243 0.857 1.000 0.857 CB 1.900 9 residues pruned to eliminate duplicates Z: 15 35.090 2.128 1.009 0.889 0.929 0.786 CA 1.701 16 residues pruned to eliminate duplicates Z: 18 49.466 2.438 1.004 0.923 0.941 0.882 CB 1.833 18 residues pruned to eliminate duplicates Z: 26 46.529 2.230 0.936 0.915 0.960 0.720 CB 1.587 26 residues pruned to eliminate duplicates Z: 13 25.341 2.234 0.584 0.908 1.000 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 26 53.514 2.344 0.973 0.959 1.000 0.960 CB 1.586 27 residues pruned to eliminate duplicates Z: 28 44.890 2.223 0.725 0.939 1.000 0.963 CB 1.566 28 residues pruned to eliminate duplicates Z: 19 45.165 2.207 1.100 0.903 1.000 0.611 CA 1.638 19 residues pruned to eliminate duplicates Z: 12 19.427 2.231 0.371 0.863 0.909 0.818 CB 1.545 12 residues pruned to eliminate duplicates Z: 8 30.760 2.532 0.700 0.872 1.000 0.857 CB 1.969 8 residues pruned to eliminate duplicates Z: 9 15.072 2.335 0.265 0.778 0.875 0.625 CB 1.613 9 residues pruned to eliminate duplicates Z: 20 30.719 2.184 0.587 0.868 0.895 0.632 CB 1.660 20 residues pruned to eliminate duplicates Z: 12 23.390 2.301 0.471 0.857 1.000 0.636 CA 1.536 12 residues pruned to eliminate duplicates Z: 45 51.325 2.332 0.712 0.621 0.977 0.705 CB 1.769 32 residues pruned to eliminate duplicates Z: 18 45.514 2.420 0.893 0.932 0.941 0.882 CA 1.788 18 residues pruned to eliminate duplicates Z: 27 47.392 2.278 0.719 0.952 1.000 0.885 CB 1.634 27 residues pruned to eliminate duplicates Z: 27 36.392 2.195 0.577 0.908 0.962 0.769 CB 1.523 27 residues pruned to eliminate duplicates Z: 15 12.573 1.947 0.608 0.478 0.857 0.643 CB 1.280 15 residues pruned to eliminate duplicates Z: 8 12.498 1.769 0.404 0.879 1.000 1.000 C 1.379 Z: 47 50.397 2.322 0.670 0.611 0.978 0.739 CB 1.763 47 residues pruned to eliminate duplicates Z: 28 42.112 2.191 0.662 0.953 1.000 0.963 CB 1.531 28 residues pruned to eliminate duplicates Z: 6 4.319 1.955 0.076 0.724 0.800 0.600 CB 0.938 Z: 20 31.328 2.162 0.553 0.860 0.947 0.789 CB 1.661 20 residues pruned to eliminate duplicates Z: 26 46.713 2.311 0.750 0.948 1.000 0.600 CB 1.596 26 residues pruned to eliminate duplicates Z: 27 44.918 2.185 0.896 0.949 1.000 0.769 CB 1.468 24 residues pruned to eliminate duplicates Z: 28 39.352 2.223 0.607 0.941 0.963 0.889 CB 1.527 30 residues pruned to eliminate duplicates Z: 26 45.007 2.308 0.740 0.955 1.000 0.880 CB 1.540 26 residues pruned to eliminate duplicates Z: 28 37.169 2.220 0.519 0.943 1.000 0.889 CB 1.470 28 residues pruned to eliminate duplicates Z: 14 32.265 2.203 0.880 0.920 0.923 0.769 CB 1.648 14 residues pruned to eliminate duplicates Z: 7 14.822 2.146 0.293 0.806 1.000 0.833 CB 1.669 7 residues pruned to eliminate duplicates Z: 28 46.340 2.228 0.867 0.951 1.000 0.593 CB 1.478 28 residues pruned to eliminate duplicates Z: 11 25.858 2.365 0.557 0.870 0.900 0.600 CB 1.800 11 residues pruned to eliminate duplicates Z: 27 43.554 2.300 0.733 0.912 0.962 0.923 CB 1.579 29 residues pruned to eliminate duplicates Z: 26 48.263 2.323 0.787 0.954 1.000 0.920 CB 1.600 26 residues pruned to eliminate duplicates Z: 27 43.555 2.278 0.637 0.942 1.000 0.962 CB 1.588 27 residues pruned to eliminate duplicates Z: 12 30.039 2.307 0.676 0.870 1.000 0.636 CB 1.709 12 residues pruned to eliminate duplicates Z: 8 22.345 2.400 0.798 0.703 1.000 0.571 CA 1.627 8 residues pruned to eliminate duplicates Z: 25 48.813 2.301 0.920 0.951 1.000 0.792 CB 1.555 25 residues pruned to eliminate duplicates Z: 29 40.563 2.235 0.909 0.665 0.964 0.786 CB 1.600 20 residues pruned to eliminate duplicates Z: 8 14.657 2.126 0.296 0.732 1.000 0.429 CA 1.632 8 residues pruned to eliminate duplicates Z: 13 25.851 2.098 0.572 0.890 1.000 0.833 CB 1.628 13 residues pruned to eliminate duplicates Z: 37 55.895 2.328 1.029 0.677 0.944 0.750 CB 1.774 35 residues pruned to eliminate duplicates Z: 41 37.100 2.252 0.572 0.636 0.975 0.825 CB 1.497 41 residues pruned to eliminate duplicates Z: 26 45.286 2.199 0.749 0.931 1.000 0.840 CB 1.645 26 residues pruned to eliminate duplicates Z: 12 22.527 2.305 0.356 0.853 1.000 0.909 CA 1.606 12 residues pruned to eliminate duplicates Z: 15 29.346 2.133 0.700 0.889 0.929 0.857 CA 1.678 15 residues pruned to eliminate duplicates Z: 9 15.721 1.859 0.630 0.777 0.875 0.750 CA 1.642 9 residues pruned to eliminate duplicates Z: 13 30.220 2.189 0.700 0.892 1.000 0.833 CA 1.684 13 residues pruned to eliminate duplicates Z: 108 71.257 2.317 0.739 0.630 0.925 0.626 CB 1.635 98 residues pruned to eliminate duplicates Z: 12 26.379 2.368 0.484 0.902 1.000 0.818 CB 1.613 12 residues pruned to eliminate duplicates Z: 27 46.677 2.276 0.891 0.938 0.962 0.808 CB 1.538 27 residues pruned to eliminate duplicates Z: 46 20.808 2.169 0.577 0.445 0.822 0.467 CB 1.167 21 residues pruned to eliminate duplicates Z: 16 9.642 2.221 0.550 0.419 0.867 0.467 CB 0.908 16 residues pruned to eliminate duplicates Z: 6 12.966 2.230 0.072 0.832 1.000 1.000 CB 1.820 6 residues pruned to eliminate duplicates Z: 9 18.806 2.273 0.679 0.758 0.875 0.750 CB 1.583 9 residues pruned to eliminate duplicates Z: 28 38.244 2.187 0.497 0.946 1.000 0.963 CB 1.555 28 residues pruned to eliminate duplicates Z: 14 32.724 2.185 0.802 0.944 1.000 0.923 CB 1.597 14 residues pruned to eliminate duplicates Z: 13 12.165 2.004 0.604 0.454 0.750 0.417 CB 1.528 13 residues pruned to eliminate duplicates Z: 28 31.991 2.192 0.396 0.921 0.963 0.889 CB 1.470 28 residues pruned to eliminate duplicates Z: 41 50.401 2.367 0.718 0.681 0.975 0.825 CB 1.701 41 residues pruned to eliminate duplicates Z: 43 50.946 2.278 0.870 0.694 0.976 0.738 CB 1.583 43 residues pruned to eliminate duplicates Z: 27 43.330 2.290 0.632 0.953 1.000 0.923 CB 1.566 27 residues pruned to eliminate duplicates Z: 15 9.039 1.908 0.418 0.375 0.929 0.643 CB 1.099 13 residues pruned to eliminate duplicates Z: 6 7.343 1.784 0.181 0.723 1.000 0.800 CA 1.275 6 residues pruned to eliminate duplicates Z: 38 47.528 2.274 0.966 0.679 0.946 0.595 CB 1.566 38 residues pruned to eliminate duplicates Z: 35 22.913 2.186 0.694 0.463 0.853 0.588 CB 1.291 35 residues pruned to eliminate duplicates Z: 19 37.418 2.332 0.640 0.926 0.944 0.833 CA 1.712 19 residues pruned to eliminate duplicates Z: 7 18.553 2.476 0.365 0.774 1.000 0.833 CB 1.759 7 residues pruned to eliminate duplicates Z: 28 47.112 2.239 0.890 0.944 1.000 0.889 CB 1.484 28 residues pruned to eliminate duplicates Z: 27 41.441 2.257 0.603 0.947 1.000 0.923 CB 1.552 27 residues pruned to eliminate duplicates Z: 10 9.911 1.928 0.572 0.466 0.778 0.556 CB 1.451 10 residues pruned to eliminate duplicates Z: 43 37.923 2.153 0.797 0.680 0.881 0.619 CB 1.456 43 residues pruned to eliminate duplicates Z: 11 13.868 1.973 0.577 0.685 0.900 0.700 CB 1.321 11 residues pruned to eliminate duplicates Z: 21 11.780 2.145 0.542 0.394 0.750 0.500 CB 1.187 21 residues pruned to eliminate duplicates Z: 25 24.230 2.290 0.882 0.554 0.875 0.667 CB 1.244 26 residues pruned to eliminate duplicates Z: 17 18.642 2.279 0.832 0.561 0.875 0.625 CB 1.202 17 residues pruned to eliminate duplicates Z: 35 23.061 2.236 0.680 0.471 0.882 0.618 CB 1.229 36 residues pruned to eliminate duplicates Z: 12 27.607 2.174 0.830 0.856 0.909 0.818 CB 1.698 12 residues pruned to eliminate duplicates Z: 27 40.240 2.237 0.577 0.943 1.000 0.885 CB 1.550 27 residues pruned to eliminate duplicates Z: 29 41.063 2.211 0.771 0.657 1.000 0.643 CB 1.713 29 residues pruned to eliminate duplicates Z: 17 38.421 2.419 0.594 0.940 1.000 1.000 CA 1.729 17 residues pruned to eliminate duplicates Z: 23 15.736 2.117 0.760 0.488 0.773 0.545 CB 1.179 23 residues pruned to eliminate duplicates Z: 15 15.629 2.350 0.740 0.455 0.929 0.714 CB 1.152 15 residues pruned to eliminate duplicates Z: 11 25.740 2.314 0.403 0.900 1.000 0.900 CB 1.792 11 residues pruned to eliminate duplicates Z: 12 6.567 1.718 0.652 0.335 0.909 0.545 CB 0.919 12 residues pruned to eliminate duplicates Z: 27 47.773 2.265 0.981 0.950 1.000 0.769 CB 1.440 42 residues pruned to eliminate duplicates Z: 12 25.616 2.282 0.371 0.910 1.000 0.909 CA 1.750 12 residues pruned to eliminate duplicates Z: 38 43.995 2.292 0.720 0.675 0.919 0.811 CB 1.699 38 residues pruned to eliminate duplicates Z: 10 15.625 2.055 0.616 0.659 0.889 0.778 CB 1.522 10 residues pruned to eliminate duplicates Z: 10 14.074 1.741 0.603 0.910 1.000 0.667 CB 1.192 Z: 14 33.715 2.213 1.144 0.914 0.923 0.692 CB 1.510 14 residues pruned to eliminate duplicates Z: 12 19.393 2.086 0.464 0.909 1.000 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 9.391 1.901 0.648 0.626 0.875 0.750 CB 1.076 Z: 11 10.067 1.687 0.400 0.845 0.900 0.400 CB 1.113 11 residues pruned to eliminate duplicates Z: 8 12.234 2.002 0.302 0.801 0.857 0.714 CA 1.591 8 residues pruned to eliminate duplicates Z: 25 36.717 2.253 0.889 0.669 0.917 0.792 CB 1.644 25 residues pruned to eliminate duplicates Z: 52 51.955 2.350 0.562 0.720 0.941 0.745 CB 1.727 52 residues pruned to eliminate duplicates Z: 24 14.730 2.041 0.528 0.399 0.783 0.478 CB 1.400 24 residues pruned to eliminate duplicates Z: 19 11.869 1.844 0.640 0.443 0.833 0.500 CB 1.177 9 residues pruned to eliminate duplicates Z: 28 28.375 2.259 0.495 0.533 0.926 0.741 CB 1.690 28 residues pruned to eliminate duplicates Z: 18 52.066 2.428 1.129 0.933 0.941 0.706 CB 1.811 18 residues pruned to eliminate duplicates Z: 18 40.657 2.330 0.817 0.906 0.941 0.706 CA 1.761 18 residues pruned to eliminate duplicates Z: 13 9.642 1.898 0.346 0.436 0.833 0.417 CB 1.397 13 residues pruned to eliminate duplicates Z: 103 70.656 2.268 0.753 0.655 0.931 0.706 CB 1.636 107 residues pruned to eliminate duplicates Z: 44 47.975 2.286 0.915 0.640 0.930 0.767 CB 1.575 44 residues pruned to eliminate duplicates Z: 6 2.540 1.407 0.189 0.433 0.800 0.600 CB 0.910 Z: 46 51.635 2.334 0.691 0.636 0.956 0.756 CB 1.796 46 residues pruned to eliminate duplicates Z: 28 14.060 1.985 0.839 0.418 0.852 0.407 CB 0.948 27 residues pruned to eliminate duplicates Z: 9 11.118 1.708 0.561 0.576 1.000 0.875 CB 1.371 9 residues pruned to eliminate duplicates Z: 12 15.828 2.121 0.564 0.589 0.909 0.727 CB 1.453 12 residues pruned to eliminate duplicates Z: 97 78.162 2.365 0.775 0.677 0.938 0.667 CB 1.721 97 residues pruned to eliminate duplicates Z: 12 17.885 2.131 0.358 0.898 0.909 0.636 CB 1.467 12 residues pruned to eliminate duplicates Z: 15 29.707 2.295 0.627 0.708 1.000 0.643 CB 1.760 15 residues pruned to eliminate duplicates Z: 7 11.051 1.802 0.817 0.805 1.000 0.833 CB 1.056 7 residues pruned to eliminate duplicates Z: 16 41.800 2.249 1.012 0.797 1.000 0.867 CB 1.839 16 residues pruned to eliminate duplicates Z: 12 17.559 1.885 0.755 0.580 1.000 0.636 CB 1.482 12 residues pruned to eliminate duplicates Z: 15 40.054 2.049 1.130 0.901 1.000 0.786 CB 1.751 15 residues pruned to eliminate duplicates Z: 14 11.158 1.963 0.450 0.426 0.923 0.615 CB 1.271 14 residues pruned to eliminate duplicates Z: 11 9.468 1.635 0.507 0.860 1.000 0.400 CB 0.893 10 residues pruned to eliminate duplicates Z: 46 54.160 2.337 0.705 0.646 0.978 0.778 CB 1.808 46 residues pruned to eliminate duplicates Z: 37 50.647 2.262 0.975 0.639 0.944 0.694 CB 1.756 37 residues pruned to eliminate duplicates Z: 16 21.805 2.321 0.427 0.671 0.933 0.733 CB 1.555 11 residues pruned to eliminate duplicates Z: 39 47.774 2.378 0.851 0.550 0.947 0.658 CB 1.770 39 residues pruned to eliminate duplicates Z: 47 40.437 2.150 0.738 0.562 0.913 0.630 CB 1.645 47 residues pruned to eliminate duplicates Z: 7 12.570 1.859 0.300 0.854 1.000 0.833 CB 1.568 7 residues pruned to eliminate duplicates Z: 60 52.508 2.291 0.842 0.554 0.932 0.559 CB 1.649 60 residues pruned to eliminate duplicates Z: 7 5.138 1.484 0.597 0.450 0.833 0.333 CB 1.118 Z: 7 10.666 1.750 0.669 0.874 1.000 0.833 CB 1.084 7 residues pruned to eliminate duplicates Z: 19 36.843 2.227 0.620 0.907 1.000 0.944 CA 1.710 19 residues pruned to eliminate duplicates Z: 38 40.351 2.200 0.923 0.614 0.892 0.595 CB 1.579 42 residues pruned to eliminate duplicates Z: 15 38.975 2.142 1.275 0.941 0.929 0.857 CB 1.598 14 residues pruned to eliminate duplicates Z: 12 11.182 2.008 0.611 0.544 0.909 0.818 CB 1.099 12 residues pruned to eliminate duplicates Z: 6 2.091 1.482 0.178 0.428 0.600 0.400 N 0.962 Z: 11 7.643 1.568 0.037 0.895 1.000 0.800 CB 1.066 10 residues pruned to eliminate duplicates Z: 52 46.344 2.152 0.909 0.648 0.961 0.569 CB 1.432 52 residues pruned to eliminate duplicates Z: 12 10.432 1.984 0.648 0.419 0.909 0.545 CB 1.152 12 residues pruned to eliminate duplicates Z: 9 6.899 1.588 0.087 0.800 0.875 0.625 O 1.242 9 residues pruned to eliminate duplicates Z: 17 54.678 2.454 1.279 0.943 0.938 0.500 CB 1.806 17 residues pruned to eliminate duplicates Z: 12 40.491 2.346 1.133 0.919 1.000 0.727 CB 1.719 12 residues pruned to eliminate duplicates Z: 10 32.027 2.354 0.845 0.894 1.000 0.889 CB 1.763 10 residues pruned to eliminate duplicates Z: 21 29.858 2.190 0.906 0.599 0.900 0.500 CB 1.617 21 residues pruned to eliminate duplicates Z: 7 7.463 2.035 0.335 0.418 0.833 0.667 CB 1.466 7 residues pruned to eliminate duplicates Z: 12 11.179 1.590 0.313 0.921 1.000 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 11 9.752 1.609 0.175 0.911 1.000 0.800 CB 1.155 11 residues pruned to eliminate duplicates Z: 12 16.009 1.935 0.351 0.806 0.909 0.909 CA 1.555 12 residues pruned to eliminate duplicates Z: 15 38.570 2.089 1.102 0.899 1.000 0.857 CB 1.678 15 residues pruned to eliminate duplicates Z: 15 16.254 1.991 0.732 0.479 0.929 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 10 11.220 1.707 0.389 0.871 1.000 0.778 CB 1.151 10 residues pruned to eliminate duplicates Z: 13 28.044 2.272 0.688 0.900 0.917 0.917 CB 1.644 13 residues pruned to eliminate duplicates Z: 29 47.160 2.305 0.761 0.737 1.000 0.857 CB 1.775 29 residues pruned to eliminate duplicates Z: 13 6.444 1.873 0.334 0.450 0.750 0.667 CB 1.045 13 residues pruned to eliminate duplicates Z: 11 17.908 2.146 0.411 0.880 0.900 0.600 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 20.714 1.941 0.651 0.733 1.000 1.000 CB 1.657 11 residues pruned to eliminate duplicates Z: 14 11.279 2.012 0.581 0.428 0.846 0.538 CB 1.252 14 residues pruned to eliminate duplicates Z: 25 47.610 2.342 0.844 0.953 1.000 0.500 CB 1.548 25 residues pruned to eliminate duplicates Z: 38 25.594 2.162 0.553 0.463 0.919 0.541 CB 1.417 38 residues pruned to eliminate duplicates Z: 36 45.855 2.205 0.875 0.778 1.000 0.657 CB 1.467 36 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 12.417 2.031 0.862 0.677 1.000 0.714 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 7.657 1.698 0.792 0.779 0.889 0.444 CB 0.738 10 residues pruned to eliminate duplicates Z: 27 16.659 2.165 0.675 0.415 0.846 0.538 CB 1.164 27 residues pruned to eliminate duplicates Z: 13 8.401 1.812 0.629 0.504 0.917 0.417 CB 0.892 13 residues pruned to eliminate duplicates Z: 8 9.037 1.894 0.747 0.682 0.857 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 34 19.413 2.246 0.616 0.440 0.818 0.636 CB 1.211 34 residues pruned to eliminate duplicates Z: 57 29.370 2.162 0.638 0.544 0.821 0.589 CB 1.292 57 residues pruned to eliminate duplicates Z: 35 18.856 2.206 0.590 0.449 0.824 0.559 CB 1.179 35 residues pruned to eliminate duplicates Z: 22 14.932 2.309 0.624 0.406 0.762 0.524 CB 1.258 22 residues pruned to eliminate duplicates Z: 36 25.366 2.229 0.755 0.495 0.857 0.657 CB 1.285 35 residues pruned to eliminate duplicates Z: 6 8.027 1.867 0.660 0.346 1.000 0.600 C 1.369 6 residues pruned to eliminate duplicates Z: 18 15.958 2.361 0.670 0.381 0.824 0.647 CB 1.352 18 residues pruned to eliminate duplicates Z: 36 23.673 2.222 0.696 0.491 0.857 0.600 CB 1.250 36 residues pruned to eliminate duplicates Z: 28 23.355 2.273 0.721 0.476 0.852 0.667 CB 1.382 28 residues pruned to eliminate duplicates Z: 33 25.053 2.260 0.708 0.567 0.875 0.656 CB 1.229 33 residues pruned to eliminate duplicates Z: 36 24.266 2.177 0.713 0.494 0.857 0.657 CB 1.291 36 residues pruned to eliminate duplicates Z: 22 13.952 2.228 0.580 0.362 0.857 0.571 CB 1.170 22 residues pruned to eliminate duplicates Z: 27 16.711 2.149 0.668 0.483 0.808 0.462 CB 1.152 27 residues pruned to eliminate duplicates Z: 36 23.175 2.222 0.712 0.450 0.829 0.629 CB 1.307 36 residues pruned to eliminate duplicates Z: 29 21.727 2.223 0.684 0.491 0.857 0.607 CB 1.291 29 residues pruned to eliminate duplicates Z: 28 23.916 2.232 0.851 0.514 0.889 0.630 CB 1.236 28 residues pruned to eliminate duplicates Z: 10 18.022 2.272 0.863 0.627 0.889 0.667 CB 1.418 10 residues pruned to eliminate duplicates Z: 13 11.680 1.903 0.723 0.549 0.750 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 10 16.650 2.089 0.996 0.553 0.889 0.667 CB 1.422 10 residues pruned to eliminate duplicates Z: 37 20.418 2.142 0.706 0.524 0.861 0.528 CB 1.056 37 residues pruned to eliminate duplicates Z: 10 18.369 2.181 0.783 0.682 0.889 0.778 CB 1.498 10 residues pruned to eliminate duplicates Z: 10 21.535 2.199 0.552 0.778 1.000 0.889 CA 1.645 10 residues pruned to eliminate duplicates Z: 13 9.652 2.017 0.467 0.525 0.750 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 28 17.822 1.670 0.726 0.581 0.963 0.556 CB 1.143 28 residues pruned to eliminate duplicates Z: 29 13.430 1.680 0.601 0.580 0.857 0.357 CB 1.019 41 residues pruned to eliminate duplicates Z: 15 9.033 1.575 0.467 0.593 0.786 0.286 CB 1.217 7 residues pruned to eliminate duplicates Z: 12 12.769 1.585 0.663 0.899 1.000 0.273 CB 1.044 15 residues pruned to eliminate duplicates Z: 11 12.765 1.675 0.544 0.912 1.000 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 13 8.748 1.703 0.361 0.710 0.833 0.417 CB 1.080 13 residues pruned to eliminate duplicates Z: 14 7.972 1.681 0.441 0.680 0.769 0.615 CB 1.005 14 residues pruned to eliminate duplicates Z: 52 62.060 2.367 0.763 0.737 0.961 0.765 CB 1.751 52 residues pruned to eliminate duplicates Z: 66 52.142 2.286 0.680 0.647 0.923 0.677 CB 1.591 66 residues pruned to eliminate duplicates Z: 110 66.596 2.322 0.570 0.624 0.927 0.688 CB 1.680 110 residues pruned to eliminate duplicates Z: 66 52.614 2.291 0.606 0.648 0.954 0.708 CB 1.620 66 residues pruned to eliminate duplicates Z: 27 45.479 2.308 0.657 0.942 1.000 0.846 CB 1.617 27 residues pruned to eliminate duplicates Z: 116 71.501 2.287 0.738 0.603 0.939 0.696 CB 1.620 116 residues pruned to eliminate duplicates Z: 97 77.665 2.379 0.664 0.681 0.958 0.719 CB 1.770 97 residues pruned to eliminate duplicates Z: 54 54.409 2.355 0.716 0.709 0.906 0.755 CB 1.689 54 residues pruned to eliminate duplicates Z: 54 58.520 2.366 0.653 0.720 0.981 0.660 CB 1.717 54 residues pruned to eliminate duplicates Z: 56 43.785 2.254 0.621 0.616 0.927 0.727 CB 1.561 56 residues pruned to eliminate duplicates Z: 53 52.991 2.351 0.690 0.700 0.904 0.673 CB 1.705 53 residues pruned to eliminate duplicates Z: 97 74.567 2.352 0.731 0.654 0.938 0.708 CB 1.728 97 residues pruned to eliminate duplicates Z: 103 77.598 2.347 0.749 0.644 0.961 0.725 CB 1.704 103 residues pruned to eliminate duplicates Z: 66 51.534 2.296 0.642 0.626 0.938 0.677 CB 1.605 66 residues pruned to eliminate duplicates Z: 53 61.108 2.377 0.775 0.734 0.942 0.692 CB 1.728 53 residues pruned to eliminate duplicates Z: 110 70.992 2.323 0.655 0.629 0.945 0.706 CB 1.657 110 residues pruned to eliminate duplicates Z: 65 54.465 2.293 0.740 0.639 0.938 0.688 CB 1.598 65 residues pruned to eliminate duplicates Z: 26 46.783 2.270 0.848 0.851 1.000 0.800 CB 1.651 26 residues pruned to eliminate duplicates Z: 61 57.552 2.397 0.717 0.651 0.917 0.750 CB 1.711 61 residues pruned to eliminate duplicates Z: 59 56.928 2.312 0.688 0.694 0.966 0.724 CB 1.661 59 residues pruned to eliminate duplicates Z: 97 77.317 2.379 0.711 0.667 0.948 0.698 CB 1.753 97 residues pruned to eliminate duplicates Z: 39 46.703 2.300 0.697 0.737 0.921 0.763 CB 1.704 39 residues pruned to eliminate duplicates Z: 54 59.043 2.360 0.799 0.722 0.925 0.679 CB 1.692 54 residues pruned to eliminate duplicates Z: 97 77.583 2.378 0.716 0.663 0.948 0.698 CB 1.761 97 residues pruned to eliminate duplicates Z: 54 58.680 2.361 0.864 0.708 0.925 0.642 CB 1.640 54 residues pruned to eliminate duplicates Z: 53 63.230 2.351 0.914 0.706 0.962 0.519 CB 1.680 53 residues pruned to eliminate duplicates Z: 66 56.585 2.293 0.769 0.641 0.954 0.631 CB 1.589 66 residues pruned to eliminate duplicates Z: 54 55.092 2.318 0.771 0.677 0.943 0.604 CB 1.661 54 residues pruned to eliminate duplicates Z: 42 50.346 2.300 0.792 0.715 0.951 0.634 CB 1.651 42 residues pruned to eliminate duplicates Z: 39 48.064 2.319 0.771 0.741 0.921 0.553 CB 1.662 39 residues pruned to eliminate duplicates Z: 112 69.907 2.256 0.855 0.632 0.928 0.649 CB 1.511 110 residues pruned to eliminate duplicates Z: 7 13.955 2.094 0.467 0.714 1.000 0.667 CB 1.528 7 residues pruned to eliminate duplicates Z: 42 53.204 2.320 0.835 0.732 0.976 0.707 CB 1.623 42 residues pruned to eliminate duplicates Z: 53 63.861 2.361 0.869 0.720 0.962 0.712 CB 1.711 53 residues pruned to eliminate duplicates Z: 26 33.355 2.415 0.558 0.540 0.920 0.520 CB 1.853 26 residues pruned to eliminate duplicates Z: 53 65.127 2.370 0.886 0.728 0.962 0.596 CB 1.712 53 residues pruned to eliminate duplicates Z: 54 60.629 2.343 0.893 0.714 0.943 0.547 CB 1.639 54 residues pruned to eliminate duplicates Z: 97 76.309 2.364 0.673 0.673 0.969 0.667 CB 1.733 97 residues pruned to eliminate duplicates Z: 103 76.062 2.340 0.694 0.646 0.980 0.755 CB 1.691 103 residues pruned to eliminate duplicates Z: 54 56.431 2.360 0.759 0.707 0.925 0.509 CB 1.673 54 residues pruned to eliminate duplicates Z: 15 30.630 2.392 0.838 0.642 0.929 0.714 CB 1.756 15 residues pruned to eliminate duplicates Z: 110 77.323 2.334 0.820 0.626 0.945 0.661 CB 1.639 110 residues pruned to eliminate duplicates Z: 98 79.795 2.350 0.833 0.664 0.948 0.608 CB 1.704 98 residues pruned to eliminate duplicates Z: 111 72.776 2.314 0.731 0.608 0.964 0.700 CB 1.623 111 residues pruned to eliminate duplicates Z: 59 55.915 2.376 0.645 0.604 0.966 0.690 CB 1.762 59 residues pruned to eliminate duplicates Z: 111 77.658 2.311 0.827 0.634 0.945 0.664 CB 1.635 111 residues pruned to eliminate duplicates Z: 97 79.386 2.375 0.745 0.674 0.958 0.719 CB 1.737 97 residues pruned to eliminate duplicates Z: 110 74.292 2.334 0.723 0.633 0.945 0.688 CB 1.653 110 residues pruned to eliminate duplicates Z: 16 24.771 2.373 0.806 0.625 0.867 0.733 CB 1.531 16 residues pruned to eliminate duplicates Z: 98 81.301 2.370 0.795 0.678 0.959 0.722 CB 1.718 98 residues pruned to eliminate duplicates Z: 98 80.400 2.360 0.769 0.672 0.969 0.722 CB 1.722 98 residues pruned to eliminate duplicates Z: 7 9.405 2.104 0.573 0.543 0.833 0.500 CB 1.334 7 residues pruned to eliminate duplicates Z: 60 53.657 2.350 0.765 0.608 0.915 0.610 CB 1.660 61 residues pruned to eliminate duplicates Z: 6 10.130 2.184 0.360 0.419 1.000 0.600 CB 1.660 6 residues pruned to eliminate duplicates Z: 46 51.375 2.344 0.641 0.643 0.978 0.644 CB 1.782 46 residues pruned to eliminate duplicates Z: 7 9.203 2.058 0.409 0.476 0.833 0.000 N 1.592 7 residues pruned to eliminate duplicates Z: 46 47.054 2.341 0.519 0.646 0.978 0.711 CB 1.761 46 residues pruned to eliminate duplicates Z: 45 53.900 2.351 0.684 0.636 1.000 0.795 CB 1.807 45 residues pruned to eliminate duplicates Z: 46 49.372 2.333 0.612 0.640 0.956 0.822 CB 1.796 46 residues pruned to eliminate duplicates Z: 46 56.712 2.354 0.734 0.657 1.000 0.733 CB 1.791 46 residues pruned to eliminate duplicates Z: 108 74.717 2.336 0.729 0.642 0.953 0.645 CB 1.643 108 residues pruned to eliminate duplicates Z: 59 58.389 2.363 0.717 0.639 0.948 0.741 CB 1.750 59 residues pruned to eliminate duplicates Z: 46 52.242 2.313 0.771 0.623 0.956 0.800 CB 1.772 46 residues pruned to eliminate duplicates Z: 46 50.706 2.313 0.681 0.613 0.978 0.778 CB 1.786 46 residues pruned to eliminate duplicates Z: 46 52.284 2.328 0.741 0.621 0.978 0.756 CB 1.754 46 residues pruned to eliminate duplicates Z: 19 25.549 2.157 0.365 0.778 1.000 0.944 CB 1.600 19 residues pruned to eliminate duplicates Z: 97 76.725 2.349 0.725 0.653 0.979 0.667 CB 1.711 97 residues pruned to eliminate duplicates Z: 97 82.083 2.360 0.802 0.673 0.969 0.667 CB 1.733 97 residues pruned to eliminate duplicates Z: 117 67.067 2.231 0.763 0.581 0.922 0.664 CB 1.587 117 residues pruned to eliminate duplicates Z: 11 27.535 2.340 0.409 0.898 1.000 0.900 CB 1.890 11 residues pruned to eliminate duplicates Z: 46 52.820 2.357 0.800 0.611 0.956 0.733 CB 1.748 46 residues pruned to eliminate duplicates Z: 46 56.517 2.340 0.785 0.646 1.000 0.733 CB 1.761 46 residues pruned to eliminate duplicates Z: 60 57.382 2.381 0.805 0.600 0.932 0.695 CB 1.695 60 residues pruned to eliminate duplicates Z: 92 73.972 2.329 0.829 0.619 0.956 0.703 CB 1.702 92 residues pruned to eliminate duplicates Z: 46 55.207 2.352 0.779 0.625 1.000 0.756 CB 1.749 46 residues pruned to eliminate duplicates Z: 90 58.323 2.251 0.774 0.555 0.921 0.607 CB 1.592 90 residues pruned to eliminate duplicates Z: 50 53.614 2.281 0.789 0.626 0.959 0.735 CB 1.737 50 residues pruned to eliminate duplicates Z: 14 29.563 2.215 0.595 0.886 1.000 0.846 CA 1.674 14 residues pruned to eliminate duplicates Z: 97 79.301 2.364 0.746 0.679 0.979 0.677 CB 1.699 97 residues pruned to eliminate duplicates Z: 110 77.118 2.309 0.804 0.643 0.972 0.670 CB 1.595 110 residues pruned to eliminate duplicates Z: 45 56.023 2.362 0.787 0.634 1.000 0.773 CB 1.766 45 residues pruned to eliminate duplicates Z: 46 56.703 2.333 0.851 0.613 1.000 0.778 CB 1.760 46 residues pruned to eliminate duplicates Z: 14 38.975 2.227 1.018 0.935 1.000 0.846 CB 1.676 14 residues pruned to eliminate duplicates Z: 15 34.299 2.110 0.858 0.919 1.000 0.786 CA 1.648 15 residues pruned to eliminate duplicates Z: 46 55.638 2.363 0.803 0.651 0.956 0.822 CB 1.770 46 residues pruned to eliminate duplicates Z: 46 56.040 2.357 0.855 0.629 0.978 0.600 CB 1.731 46 residues pruned to eliminate duplicates Z: 14 32.349 2.211 1.147 0.937 0.923 0.846 CB 1.425 14 residues pruned to eliminate duplicates Z: 94 80.569 2.345 0.919 0.662 0.946 0.634 CB 1.688 94 residues pruned to eliminate duplicates Z: 13 10.175 1.958 0.539 0.439 0.917 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 112 71.342 2.302 0.696 0.627 0.946 0.730 CB 1.628 112 residues pruned to eliminate duplicates Z: 64 50.704 2.287 0.698 0.652 0.889 0.714 CB 1.606 64 residues pruned to eliminate duplicates Z: 13 9.924 1.947 0.483 0.473 0.917 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 12 11.537 2.066 0.589 0.472 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 12 11.990 2.071 0.658 0.492 0.909 0.636 CB 1.167 12 residues pruned to eliminate duplicates Z: 13 7.516 1.997 0.287 0.474 0.917 0.667 CB 0.946 6 residues pruned to eliminate duplicates Z: 7 5.606 1.640 0.978 0.284 0.833 0.333 CB 1.080 7 residues pruned to eliminate duplicates Z: 36 38.412 2.294 0.609 0.598 0.971 0.629 CB 1.649 36 residues pruned to eliminate duplicates Z: 12 26.137 2.429 0.737 0.651 0.909 0.727 CB 1.785 12 residues pruned to eliminate duplicates Z: 16 21.209 2.321 0.820 0.646 0.933 0.600 CB 1.212 16 residues pruned to eliminate duplicates Z: 44 46.617 2.295 0.694 0.657 0.977 0.744 CB 1.618 45 residues pruned to eliminate duplicates Z: 9 25.524 2.321 1.141 0.792 0.875 0.875 CB 1.606 9 residues pruned to eliminate duplicates Z: 36 36.006 2.187 0.757 0.589 0.971 0.571 CB 1.497 36 residues pruned to eliminate duplicates Z: 38 46.003 2.300 0.685 0.643 0.973 0.784 CB 1.754 38 residues pruned to eliminate duplicates Z: 53 45.588 2.155 0.632 0.695 0.981 0.731 CB 1.534 55 residues pruned to eliminate duplicates Z: 9 28.203 2.164 1.287 0.813 1.000 0.375 CB 1.534 9 residues pruned to eliminate duplicates Z: 30 43.574 2.376 0.669 0.747 0.966 0.724 CB 1.694 30 residues pruned to eliminate duplicates Z: 40 45.388 2.234 0.726 0.678 0.949 0.718 CB 1.687 40 residues pruned to eliminate duplicates Z: 44 46.761 2.259 0.764 0.653 0.977 0.744 CB 1.589 44 residues pruned to eliminate duplicates Z: 28 37.913 2.239 0.658 0.673 0.963 0.815 CB 1.739 28 residues pruned to eliminate duplicates Z: 28 41.398 2.286 0.698 0.690 0.963 0.741 CB 1.791 28 residues pruned to eliminate duplicates Z: 45 48.370 2.279 0.876 0.646 0.955 0.659 CB 1.559 45 residues pruned to eliminate duplicates Z: 36 36.077 2.223 0.825 0.661 0.914 0.743 CB 1.416 36 residues pruned to eliminate duplicates Z: 42 51.959 2.343 0.798 0.694 1.000 0.732 CB 1.614 42 residues pruned to eliminate duplicates Z: 79 40.825 2.046 0.652 0.602 0.936 0.603 CB 1.325 53 residues pruned to eliminate duplicates Z: 18 47.608 2.424 0.965 0.933 0.941 0.882 CB 1.797 18 residues pruned to eliminate duplicates Z: 29 37.468 2.187 0.778 0.615 0.964 0.786 CB 1.694 29 residues pruned to eliminate duplicates Z: 28 42.639 2.247 0.827 0.640 1.000 0.704 CB 1.753 28 residues pruned to eliminate duplicates Z: 43 50.913 2.323 0.882 0.666 0.976 0.643 CB 1.579 43 residues pruned to eliminate duplicates Z: 79 44.075 2.029 0.698 0.611 0.949 0.667 CB 1.374 79 residues pruned to eliminate duplicates Z: 54 47.007 2.288 0.837 0.524 0.906 0.698 CB 1.657 54 residues pruned to eliminate duplicates Z: 29 40.424 2.228 0.757 0.645 0.964 0.679 CA 1.768 29 residues pruned to eliminate duplicates Z: 44 44.988 2.227 0.839 0.648 0.977 0.721 CB 1.494 44 residues pruned to eliminate duplicates Z: 30 40.224 2.198 0.788 0.627 1.000 0.655 CA 1.686 30 residues pruned to eliminate duplicates Z: 29 41.385 2.221 0.811 0.645 0.964 0.679 CB 1.761 29 residues pruned to eliminate duplicates Z: 44 42.281 2.203 0.801 0.666 0.953 0.651 CB 1.461 44 residues pruned to eliminate duplicates Z: 44 43.020 2.178 0.880 0.659 0.977 0.535 CB 1.415 44 residues pruned to eliminate duplicates Z: 44 47.934 2.253 0.952 0.637 1.000 0.721 CB 1.462 44 residues pruned to eliminate duplicates Z: 41 53.065 2.327 0.959 0.662 1.000 0.650 CB 1.584 41 residues pruned to eliminate duplicates Z: 10 10.886 1.938 0.316 0.490 1.000 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 28 40.503 2.228 0.857 0.650 0.963 0.778 CB 1.701 28 residues pruned to eliminate duplicates Z: 28 43.879 2.232 0.819 0.693 1.000 0.778 CB 1.743 28 residues pruned to eliminate duplicates Z: 42 53.790 2.305 0.953 0.691 1.000 0.610 CB 1.567 42 residues pruned to eliminate duplicates Z: 31 46.734 2.249 0.896 0.636 1.000 0.600 CB 1.762 31 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 35 B: 166 CC for partial structure against native data = 44.87 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.797 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.825 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.719, Connect. = 0.827 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.828 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1180 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 47.613 2.431 0.900 0.920 0.941 0.882 CB 1.870 B: 18 41.532 2.417 0.663 0.944 0.941 0.824 CA 1.844 18 residues pruned to eliminate duplicates C: 12 32.470 2.231 0.867 0.941 1.000 0.909 CB 1.631 D: 14 32.911 2.202 0.786 0.925 1.000 0.923 CB 1.629 E: 7 25.555 2.466 0.582 0.913 1.000 1.000 CB 1.892 F: 18 43.618 2.413 0.776 0.921 0.941 0.824 CB 1.846 18 residues pruned to eliminate duplicates G: 12 28.251 2.233 0.667 0.913 1.000 0.909 CB 1.620 12 residues pruned to eliminate duplicates H: 26 49.113 2.189 0.980 0.934 1.000 0.880 CB 1.581 I: 14 32.398 2.185 0.833 0.909 0.923 0.846 CB 1.726 14 residues pruned to eliminate duplicates J: 18 34.383 2.378 0.495 0.937 0.941 0.941 CA 1.734 18 residues pruned to eliminate duplicates K: 17 47.226 2.452 0.818 0.947 1.000 1.000 CA 1.831 18 residues pruned to eliminate duplicates L: 18 40.770 2.408 0.602 0.943 1.000 0.941 CA 1.775 18 residues pruned to eliminate duplicates M: 8 27.020 2.469 0.530 0.901 1.000 1.000 CB 1.930 7 residues pruned to eliminate duplicates N: 18 45.907 2.364 0.906 0.913 1.000 0.882 CA 1.749 18 residues pruned to eliminate duplicates O: 12 30.368 2.217 0.860 0.926 1.000 0.818 CB 1.558 12 residues pruned to eliminate duplicates P: 12 24.621 2.251 0.449 0.923 1.000 1.000 CB 1.600 12 residues pruned to eliminate duplicates Q: 7 5.852 1.798 0.214 0.682 1.000 0.667 CB 0.926 R: 11 20.593 2.176 1.245 0.741 0.800 0.700 CB 1.343 S: 27 42.103 2.247 0.582 0.945 1.000 0.962 CB 1.607 27 residues pruned to eliminate duplicates T: 11 36.726 2.473 0.755 0.911 1.000 1.000 CB 1.897 12 residues pruned to eliminate duplicates U: 14 38.320 2.219 1.097 0.938 1.000 0.846 CB 1.588 14 residues pruned to eliminate duplicates V: 18 32.781 2.371 0.358 0.940 1.000 1.000 CA 1.715 18 residues pruned to eliminate duplicates W: 27 47.328 2.269 0.855 0.942 1.000 0.885 CB 1.529 27 residues pruned to eliminate duplicates X: 14 35.659 2.192 0.966 0.926 1.000 0.923 CB 1.609 14 residues pruned to eliminate duplicates Y: 27 42.198 2.231 0.681 0.951 1.000 0.846 CB 1.521 27 residues pruned to eliminate duplicates Z: 15 33.071 2.110 0.851 0.913 1.000 0.929 CB 1.602 15 residues pruned to eliminate duplicates Z: 12 32.510 2.360 0.758 0.873 1.000 0.818 CB 1.720 Z: 12 30.058 2.341 0.789 0.898 1.000 0.636 CB 1.548 12 residues pruned to eliminate duplicates Z: 18 39.036 2.365 0.711 0.895 1.000 0.765 CA 1.677 18 residues pruned to eliminate duplicates Z: 12 23.373 2.206 0.512 0.868 1.000 0.818 CA 1.545 12 residues pruned to eliminate duplicates Z: 26 39.803 2.285 0.485 0.945 1.000 0.880 CB 1.623 26 residues pruned to eliminate duplicates Z: 27 46.705 2.270 0.787 0.957 0.962 0.846 CB 1.611 27 residues pruned to eliminate duplicates Z: 27 48.351 2.284 0.848 0.956 1.000 0.885 CB 1.543 26 residues pruned to eliminate duplicates Z: 11 26.179 2.337 0.720 0.916 0.900 0.800 CB 1.617 11 residues pruned to eliminate duplicates Z: 10 24.631 2.218 0.959 0.757 1.000 0.778 CB 1.504 11 residues pruned to eliminate duplicates Z: 27 45.385 2.278 0.747 0.952 1.000 0.692 CB 1.540 27 residues pruned to eliminate duplicates Z: 22 46.848 2.317 0.974 0.958 1.000 0.905 CB 1.534 22 residues pruned to eliminate duplicates Z: 14 34.735 2.198 0.791 0.928 1.000 0.923 CA 1.714 14 residues pruned to eliminate duplicates Z: 27 44.069 2.243 0.694 0.954 1.000 0.962 CB 1.564 27 residues pruned to eliminate duplicates Z: 14 37.298 2.183 1.147 0.880 0.923 0.692 CA 1.733 14 residues pruned to eliminate duplicates Z: 18 46.578 2.439 0.996 0.931 0.882 0.882 CA 1.838 18 residues pruned to eliminate duplicates Z: 46 49.076 2.262 0.786 0.633 1.000 0.733 CB 1.598 32 residues pruned to eliminate duplicates Z: 26 44.919 2.305 0.695 0.955 0.960 0.960 CB 1.646 26 residues pruned to eliminate duplicates Z: 20 29.137 2.153 0.663 0.838 0.842 0.526 CB 1.656 20 residues pruned to eliminate duplicates Z: 34 25.523 2.285 0.700 0.455 0.879 0.545 CB 1.362 10 residues pruned to eliminate duplicates Z: 14 34.218 2.171 0.768 0.889 1.000 0.923 CB 1.780 14 residues pruned to eliminate duplicates Z: 8 27.182 2.495 0.581 0.868 1.000 0.714 CB 1.904 8 residues pruned to eliminate duplicates Z: 12 20.444 2.119 0.848 0.641 0.909 0.545 CB 1.518 12 residues pruned to eliminate duplicates Z: 28 46.141 2.204 0.872 0.941 1.000 0.667 CB 1.494 28 residues pruned to eliminate duplicates Z: 26 48.610 2.321 0.903 0.957 0.960 0.600 CB 1.574 26 residues pruned to eliminate duplicates Z: 9 40.628 2.422 1.415 0.876 1.000 0.875 CB 1.785 9 residues pruned to eliminate duplicates Z: 7 10.296 2.192 0.552 0.400 0.833 0.667 CA 1.648 Z: 25 42.822 2.212 0.736 0.956 1.000 0.875 CB 1.564 25 residues pruned to eliminate duplicates Z: 25 48.378 2.342 0.844 0.926 0.958 0.708 CB 1.674 25 residues pruned to eliminate duplicates Z: 26 42.112 2.190 0.722 0.937 1.000 0.880 CB 1.554 25 residues pruned to eliminate duplicates Z: 27 47.130 2.260 0.922 0.944 0.962 0.846 CB 1.533 27 residues pruned to eliminate duplicates Z: 19 34.322 2.308 0.484 0.926 0.944 0.833 CB 1.754 19 residues pruned to eliminate duplicates Z: 13 18.796 2.134 0.126 0.896 1.000 0.917 CB 1.617 13 residues pruned to eliminate duplicates Z: 31 42.705 2.182 0.758 0.879 0.967 0.800 CB 1.525 31 residues pruned to eliminate duplicates Z: 12 28.892 2.318 0.584 0.910 1.000 1.000 CA 1.683 12 residues pruned to eliminate duplicates Z: 19 39.325 2.220 0.779 0.918 1.000 0.778 CA 1.654 19 residues pruned to eliminate duplicates Z: 29 41.245 2.136 0.549 0.946 1.000 0.929 CB 1.629 29 residues pruned to eliminate duplicates Z: 28 44.057 2.200 0.696 0.938 0.963 0.926 CB 1.642 28 residues pruned to eliminate duplicates Z: 7 12.673 2.115 0.428 0.830 0.833 0.667 CB 1.545 7 residues pruned to eliminate duplicates Z: 48 48.393 2.287 0.773 0.613 0.936 0.766 CB 1.671 53 residues pruned to eliminate duplicates Z: 26 46.421 2.294 0.784 0.946 1.000 0.840 CB 1.569 26 residues pruned to eliminate duplicates Z: 11 12.347 1.849 0.170 0.812 1.000 0.700 CB 1.376 11 residues pruned to eliminate duplicates Z: 12 22.532 2.341 0.387 0.901 0.909 0.818 CB 1.643 12 residues pruned to eliminate duplicates Z: 28 41.782 2.174 0.616 0.935 1.000 0.889 CB 1.596 29 residues pruned to eliminate duplicates Z: 14 33.653 2.110 0.900 0.935 1.000 0.923 CB 1.623 14 residues pruned to eliminate duplicates Z: 39 47.720 2.256 0.894 0.651 0.921 0.658 CB 1.708 25 residues pruned to eliminate duplicates Z: 11 33.396 2.429 0.789 0.908 1.000 0.400 CB 1.727 11 residues pruned to eliminate duplicates Z: 26 42.484 2.234 0.698 0.939 1.000 0.880 CB 1.556 26 residues pruned to eliminate duplicates Z: 16 27.032 2.393 0.748 0.710 0.933 0.667 CB 1.477 13 residues pruned to eliminate duplicates Z: 58 52.014 2.346 0.651 0.633 0.947 0.719 CB 1.657 60 residues pruned to eliminate duplicates Z: 28 45.661 2.218 0.729 0.928 1.000 0.815 CB 1.604 28 residues pruned to eliminate duplicates Z: 8 15.407 2.168 0.225 0.826 1.000 0.714 CB 1.654 8 residues pruned to eliminate duplicates Z: 26 36.039 2.176 0.669 0.875 0.960 0.840 CB 1.504 26 residues pruned to eliminate duplicates Z: 19 14.260 2.189 0.536 0.527 0.889 0.444 CB 1.096 19 residues pruned to eliminate duplicates Z: 28 43.371 2.249 0.961 0.714 1.000 0.630 CB 1.559 28 residues pruned to eliminate duplicates Z: 27 37.042 2.253 0.424 0.954 1.000 0.962 CB 1.558 27 residues pruned to eliminate duplicates Z: 19 26.360 2.223 0.594 0.875 0.833 0.389 CB 1.531 19 residues pruned to eliminate duplicates Z: 12 29.559 2.337 0.629 0.910 1.000 1.000 CB 1.660 12 residues pruned to eliminate duplicates Z: 10 10.455 1.785 0.209 0.772 0.889 0.667 CB 1.428 10 residues pruned to eliminate duplicates Z: 8 5.690 1.764 0.155 0.368 0.857 0.714 CA 1.418 Z: 26 28.851 2.328 0.860 0.546 0.880 0.720 CB 1.447 26 residues pruned to eliminate duplicates Z: 7 12.360 1.938 0.402 0.810 1.000 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 12 25.031 2.283 0.582 0.856 1.000 0.909 CA 1.542 12 residues pruned to eliminate duplicates Z: 11 10.873 2.014 0.303 0.580 0.900 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 23 39.507 2.318 0.513 0.963 1.000 1.000 CB 1.641 23 residues pruned to eliminate duplicates Z: 27 50.894 2.267 0.946 0.964 1.000 0.577 CB 1.546 27 residues pruned to eliminate duplicates Z: 8 24.812 2.409 0.569 0.867 1.000 0.857 CB 1.814 8 residues pruned to eliminate duplicates Z: 25 11.610 2.103 0.617 0.389 0.708 0.667 CB 1.107 25 residues pruned to eliminate duplicates Z: 7 14.382 2.092 0.446 0.743 1.000 0.833 CB 1.561 7 residues pruned to eliminate duplicates Z: 6 13.203 2.214 0.218 0.841 1.000 1.000 CB 1.633 6 residues pruned to eliminate duplicates Z: 36 19.263 2.174 0.577 0.446 0.829 0.600 CB 1.212 36 residues pruned to eliminate duplicates Z: 21 15.823 2.043 0.633 0.539 0.800 0.600 CB 1.276 21 residues pruned to eliminate duplicates Z: 31 19.166 2.136 0.724 0.475 0.900 0.567 CB 1.082 31 residues pruned to eliminate duplicates Z: 12 25.993 2.257 0.705 0.854 1.000 0.909 CA 1.504 12 residues pruned to eliminate duplicates Z: 7 29.051 2.417 0.982 0.850 1.000 0.500 CB 1.833 7 residues pruned to eliminate duplicates Z: 16 34.007 2.015 0.896 0.923 1.000 0.667 CA 1.615 16 residues pruned to eliminate duplicates Z: 34 42.308 2.377 0.721 0.602 1.000 0.758 CB 1.633 34 residues pruned to eliminate duplicates Z: 12 32.481 2.282 0.770 0.939 1.000 0.909 CB 1.684 12 residues pruned to eliminate duplicates Z: 110 78.681 2.317 0.817 0.637 0.945 0.670 CB 1.667 93 residues pruned to eliminate duplicates Z: 19 38.736 2.253 0.768 0.944 0.944 0.444 CB 1.682 19 residues pruned to eliminate duplicates Z: 11 30.947 2.409 0.591 0.913 1.000 1.000 CB 1.806 11 residues pruned to eliminate duplicates Z: 20 24.503 2.074 0.487 0.845 0.947 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 16 35.651 2.231 0.953 0.734 1.000 0.600 CB 1.712 16 residues pruned to eliminate duplicates Z: 53 44.721 2.242 0.612 0.648 0.923 0.712 CB 1.620 53 residues pruned to eliminate duplicates Z: 14 35.100 2.322 0.693 0.892 0.923 0.846 CA 1.927 14 residues pruned to eliminate duplicates Z: 24 25.718 2.357 0.741 0.521 0.913 0.739 CB 1.402 24 residues pruned to eliminate duplicates Z: 27 44.340 2.261 0.714 0.933 0.962 0.885 CB 1.629 27 residues pruned to eliminate duplicates Z: 15 24.911 2.067 0.620 0.924 0.929 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 37 23.593 2.167 0.857 0.520 0.806 0.639 CB 1.190 37 residues pruned to eliminate duplicates Z: 14 39.716 2.165 1.048 0.902 1.000 0.846 CB 1.773 14 residues pruned to eliminate duplicates Z: 17 7.684 1.902 0.558 0.370 0.750 0.562 CB 0.993 17 residues pruned to eliminate duplicates Z: 111 76.064 2.321 0.824 0.612 0.945 0.645 CB 1.630 111 residues pruned to eliminate duplicates Z: 11 36.327 2.425 0.835 0.939 1.000 0.800 CB 1.794 11 residues pruned to eliminate duplicates Z: 12 29.272 2.280 0.851 0.870 1.000 0.727 CA 1.526 12 residues pruned to eliminate duplicates Z: 15 34.346 2.122 0.842 0.918 1.000 0.786 CA 1.657 15 residues pruned to eliminate duplicates Z: 6 12.304 2.191 0.174 0.821 1.000 0.800 CB 1.619 6 residues pruned to eliminate duplicates Z: 62 49.720 2.210 0.839 0.620 0.902 0.508 CB 1.550 62 residues pruned to eliminate duplicates Z: 32 18.344 2.201 0.629 0.406 0.806 0.484 CB 1.258 32 residues pruned to eliminate duplicates Z: 110 67.846 2.295 0.698 0.606 0.936 0.661 CB 1.611 110 residues pruned to eliminate duplicates Z: 27 41.519 2.231 0.703 0.942 1.000 0.885 CB 1.487 27 residues pruned to eliminate duplicates Z: 27 39.354 2.221 0.706 0.928 0.962 0.808 CB 1.483 27 residues pruned to eliminate duplicates Z: 45 55.832 2.372 0.747 0.643 1.000 0.773 CB 1.778 45 residues pruned to eliminate duplicates Z: 10 11.215 1.690 0.616 0.894 0.889 0.556 CA 1.105 Z: 20 18.997 2.205 0.777 0.474 0.895 0.474 CB 1.276 20 residues pruned to eliminate duplicates Z: 10 14.432 2.145 0.687 0.588 1.000 0.889 CB 1.222 10 residues pruned to eliminate duplicates Z: 11 27.108 2.218 0.803 0.895 1.000 0.600 CB 1.536 11 residues pruned to eliminate duplicates Z: 56 47.302 2.229 0.822 0.618 0.945 0.600 CB 1.485 56 residues pruned to eliminate duplicates Z: 49 44.056 2.215 0.535 0.692 1.000 0.771 CB 1.568 49 residues pruned to eliminate duplicates Z: 9 7.420 1.892 -0.026 0.730 0.875 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 48 47.396 2.310 0.667 0.603 0.957 0.766 CB 1.701 48 residues pruned to eliminate duplicates Z: 11 13.921 1.691 0.661 0.913 1.000 0.500 CB 1.109 10 residues pruned to eliminate duplicates Z: 7 6.007 1.900 0.389 0.633 0.833 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 13 15.605 2.142 0.518 0.413 0.917 0.417 CB 1.655 13 residues pruned to eliminate duplicates Z: 25 32.892 2.197 0.724 0.703 0.917 0.500 CB 1.607 25 residues pruned to eliminate duplicates Z: 12 12.750 2.030 0.804 0.441 0.818 0.636 CB 1.363 12 residues pruned to eliminate duplicates Z: 12 27.695 2.276 0.635 0.906 1.000 0.909 CB 1.595 12 residues pruned to eliminate duplicates Z: 10 3.996 1.526 0.231 0.268 0.778 0.444 CB 1.186 10 residues pruned to eliminate duplicates Z: 6 4.918 1.728 -0.279 0.843 1.000 1.000 N 1.315 Z: 77 41.958 2.066 0.703 0.599 0.934 0.579 CB 1.332 86 residues pruned to eliminate duplicates Z: 7 25.240 2.479 0.891 0.865 0.833 0.667 CB 1.933 7 residues pruned to eliminate duplicates Z: 27 22.872 2.198 0.724 0.501 0.885 0.615 CB 1.337 27 residues pruned to eliminate duplicates Z: 53 44.048 2.137 0.668 0.695 0.962 0.519 CB 1.491 53 residues pruned to eliminate duplicates Z: 26 16.503 1.895 0.420 0.659 1.000 0.680 CB 1.058 14 residues pruned to eliminate duplicates Z: 7 9.079 2.054 0.413 0.505 1.000 0.667 CB 1.271 7 residues pruned to eliminate duplicates Z: 22 23.236 2.294 0.462 0.594 0.857 0.619 CB 1.612 22 residues pruned to eliminate duplicates Z: 59 59.005 2.308 0.782 0.627 0.966 0.724 CB 1.732 59 residues pruned to eliminate duplicates Z: 92 64.166 2.302 0.690 0.620 0.956 0.604 CB 1.614 92 residues pruned to eliminate duplicates Z: 22 20.983 2.174 0.383 0.498 1.000 0.667 CB 1.525 22 residues pruned to eliminate duplicates Z: 34 25.264 1.868 0.719 0.715 0.970 0.636 CB 1.162 34 residues pruned to eliminate duplicates Z: 46 51.853 2.342 0.685 0.620 1.000 0.711 CB 1.748 46 residues pruned to eliminate duplicates Z: 36 50.701 2.358 0.877 0.659 0.943 0.743 CB 1.772 36 residues pruned to eliminate duplicates Z: 7 5.689 2.011 -0.366 0.771 1.000 0.833 CB 1.431 7 residues pruned to eliminate duplicates Z: 18 19.528 2.299 0.420 0.650 0.882 0.765 CB 1.430 18 residues pruned to eliminate duplicates Z: 43 29.653 1.972 0.713 0.649 0.929 0.524 CB 1.269 29 residues pruned to eliminate duplicates Z: 14 40.629 2.222 1.109 0.939 1.000 0.846 CB 1.672 14 residues pruned to eliminate duplicates Z: 14 39.079 2.221 1.000 0.920 1.000 0.692 CB 1.719 14 residues pruned to eliminate duplicates Z: 12 10.619 1.544 0.358 0.892 1.000 0.909 CB 1.097 12 residues pruned to eliminate duplicates Z: 38 50.182 2.283 0.969 0.721 0.973 0.595 CB 1.545 38 residues pruned to eliminate duplicates Z: 7 6.112 1.692 0.344 0.827 0.833 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 53 53.185 2.337 0.652 0.723 0.923 0.808 CB 1.691 53 residues pruned to eliminate duplicates Z: 12 11.462 1.593 0.484 0.903 1.000 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 11 7.258 1.635 0.215 0.851 0.900 0.400 CB 0.950 11 residues pruned to eliminate duplicates Z: 103 72.599 2.356 0.630 0.661 0.951 0.735 CB 1.696 103 residues pruned to eliminate duplicates Z: 12 19.296 2.204 0.801 0.602 0.818 0.727 CB 1.625 12 residues pruned to eliminate duplicates Z: 15 17.952 2.161 0.783 0.520 0.857 0.643 CB 1.423 15 residues pruned to eliminate duplicates Z: 11 32.509 2.323 0.982 0.861 1.000 0.800 CA 1.640 11 residues pruned to eliminate duplicates Z: 7 3.759 1.827 0.348 0.599 0.667 0.333 CB 0.851 7 residues pruned to eliminate duplicates Z: 10 13.402 1.821 0.558 0.858 0.889 0.778 CB 1.304 10 residues pruned to eliminate duplicates 8 1.930 1.556 0.148 0.204 0.571 0.429 N 1.015 ? Z: 10 12.236 2.001 0.779 0.604 0.778 0.667 CB 1.334 10 residues pruned to eliminate duplicates Z: 36 44.973 2.264 0.855 0.643 0.971 0.571 CB 1.630 36 residues pruned to eliminate duplicates Z: 8 7.544 1.837 0.338 0.750 1.000 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 11 33.714 2.413 0.808 0.939 1.000 0.800 CB 1.698 11 residues pruned to eliminate duplicates Z: 11 24.275 2.154 0.717 0.856 1.000 0.600 CB 1.531 11 residues pruned to eliminate duplicates Z: 40 40.021 2.143 0.859 0.658 0.949 0.564 CB 1.465 40 residues pruned to eliminate duplicates Z: 40 46.709 2.323 0.804 0.577 0.974 0.692 CB 1.700 40 residues pruned to eliminate duplicates Z: 17 53.265 2.406 1.191 0.959 0.938 0.625 CB 1.847 17 residues pruned to eliminate duplicates Z: 44 48.416 2.220 0.861 0.680 0.953 0.605 CB 1.589 44 residues pruned to eliminate duplicates Z: 27 16.599 2.223 0.649 0.416 0.808 0.462 CB 1.200 27 residues pruned to eliminate duplicates Z: 39 33.374 2.054 0.664 0.704 0.947 0.658 CB 1.388 39 residues pruned to eliminate duplicates Z: 10 12.210 1.723 0.470 0.878 1.000 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 10 5.655 1.480 0.507 0.349 0.889 0.444 CA 1.121 Z: 31 16.617 1.942 0.298 0.661 0.867 0.700 CB 1.197 31 residues pruned to eliminate duplicates Z: 11 23.004 1.971 0.852 0.736 1.000 0.900 CA 1.612 11 residues pruned to eliminate duplicates Z: 10 10.609 1.732 0.454 0.836 0.889 0.444 CA 1.182 10 residues pruned to eliminate duplicates Z: 15 18.723 2.368 0.679 0.441 0.929 0.429 CB 1.441 15 residues pruned to eliminate duplicates Z: 7 3.500 1.256 0.275 0.447 1.000 0.500 CB 0.943 Z: 53 42.357 2.174 0.614 0.681 0.923 0.692 CB 1.535 53 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 7.423 1.773 0.336 0.478 0.833 0.500 CB 1.110 13 residues pruned to eliminate duplicates Z: 35 24.647 2.262 0.647 0.501 0.853 0.676 CB 1.329 35 residues pruned to eliminate duplicates Z: 33 24.144 2.283 0.684 0.481 0.875 0.594 CB 1.293 42 residues pruned to eliminate duplicates Z: 8 12.710 1.996 0.747 0.773 1.000 0.714 CB 1.082 8 residues pruned to eliminate duplicates Z: 35 21.191 2.197 0.566 0.459 0.853 0.647 CB 1.291 35 residues pruned to eliminate duplicates Z: 35 24.644 2.285 0.624 0.452 0.882 0.588 CB 1.356 34 residues pruned to eliminate duplicates Z: 7 12.743 2.073 0.695 0.795 1.000 0.500 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 13.124 1.905 0.775 0.673 1.000 0.875 CB 1.170 8 residues pruned to eliminate duplicates Z: 6 3.425 1.679 0.212 0.345 0.800 0.200 CA 1.114 6 residues pruned to eliminate duplicates Z: 28 28.326 2.336 0.834 0.516 0.889 0.630 CB 1.409 28 residues pruned to eliminate duplicates Z: 28 24.548 2.333 0.723 0.496 0.852 0.593 CB 1.384 28 residues pruned to eliminate duplicates Z: 30 24.759 2.249 0.735 0.492 0.897 0.517 CB 1.325 30 residues pruned to eliminate duplicates Z: 35 25.175 2.262 0.621 0.520 0.882 0.559 CB 1.309 35 residues pruned to eliminate duplicates Z: 27 16.163 2.169 0.675 0.417 0.846 0.577 CB 1.125 27 residues pruned to eliminate duplicates Z: 34 27.628 2.237 0.761 0.580 0.909 0.606 CB 1.243 34 residues pruned to eliminate duplicates Z: 20 14.854 2.130 0.614 0.618 0.789 0.474 CB 1.123 20 residues pruned to eliminate duplicates Z: 35 23.559 2.226 0.772 0.475 0.853 0.559 CB 1.232 35 residues pruned to eliminate duplicates Z: 21 12.696 2.256 0.669 0.418 0.800 0.400 CB 1.027 21 residues pruned to eliminate duplicates Z: 27 28.781 2.373 0.822 0.529 0.885 0.615 CB 1.434 27 residues pruned to eliminate duplicates Z: 34 24.839 2.253 0.676 0.531 0.848 0.485 CB 1.309 34 residues pruned to eliminate duplicates Z: 26 18.328 2.256 0.748 0.441 0.840 0.520 CB 1.176 26 residues pruned to eliminate duplicates Z: 20 11.965 2.175 0.776 0.427 0.789 0.474 CB 0.971 20 residues pruned to eliminate duplicates Z: 35 24.893 2.268 0.617 0.474 0.882 0.676 CB 1.354 35 residues pruned to eliminate duplicates Z: 35 25.024 2.249 0.665 0.519 0.853 0.588 CB 1.318 35 residues pruned to eliminate duplicates Z: 35 23.476 2.257 0.648 0.471 0.882 0.618 CB 1.264 35 residues pruned to eliminate duplicates Z: 10 18.478 2.198 0.587 0.674 1.000 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 9 26.934 2.379 0.780 0.775 1.000 0.750 CA 1.764 9 residues pruned to eliminate duplicates Z: 12 18.469 2.086 0.878 0.746 0.818 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 11 21.210 2.035 0.892 0.718 1.000 0.800 CB 1.430 11 residues pruned to eliminate duplicates Z: 11 30.120 2.233 0.905 0.787 1.000 0.800 CA 1.740 11 residues pruned to eliminate duplicates Z: 30 25.396 2.272 0.754 0.554 0.862 0.655 CB 1.303 30 residues pruned to eliminate duplicates Z: 10 29.427 2.237 1.078 0.782 1.000 0.889 CB 1.645 10 residues pruned to eliminate duplicates Z: 14 8.316 1.602 0.572 0.619 1.000 0.385 CB 0.819 14 residues pruned to eliminate duplicates Z: 39 20.423 1.849 0.640 0.531 0.947 0.447 CB 1.118 27 residues pruned to eliminate duplicates Z: 11 12.639 1.677 0.474 0.900 1.000 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 12 11.666 1.729 0.517 0.753 0.909 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 13 11.517 1.712 0.419 0.712 1.000 0.667 CB 1.129 13 residues pruned to eliminate duplicates Z: 13 8.332 1.553 0.540 0.676 1.000 0.333 CB 0.855 13 residues pruned to eliminate duplicates Z: 15 10.224 1.664 0.228 0.714 0.929 0.500 CB 1.186 15 residues pruned to eliminate duplicates Z: 16 9.155 1.756 0.203 0.703 0.867 0.533 CB 1.073 16 residues pruned to eliminate duplicates Z: 57 36.138 2.123 0.581 0.591 0.875 0.536 CB 1.506 57 residues pruned to eliminate duplicates Z: 30 19.652 1.963 0.416 0.623 0.897 0.655 CB 1.303 30 residues pruned to eliminate duplicates Z: 48 22.461 1.905 0.560 0.521 0.915 0.511 CB 1.180 48 residues pruned to eliminate duplicates Z: 27 20.461 2.068 0.506 0.751 0.885 0.615 CB 1.164 27 residues pruned to eliminate duplicates Z: 17 19.886 2.380 0.540 0.691 0.875 0.812 CB 1.301 17 residues pruned to eliminate duplicates Z: 53 35.037 2.072 0.639 0.629 0.942 0.673 CB 1.346 53 residues pruned to eliminate duplicates Z: 41 43.047 2.367 0.504 0.680 0.975 0.850 CB 1.662 41 residues pruned to eliminate duplicates Z: 37 38.027 2.295 0.638 0.600 0.944 0.722 CB 1.623 37 residues pruned to eliminate duplicates Z: 18 18.718 2.262 0.589 0.656 0.882 0.706 CB 1.239 18 residues pruned to eliminate duplicates Z: 17 21.496 2.288 0.866 0.650 0.938 0.750 CB 1.168 17 residues pruned to eliminate duplicates Z: 53 37.848 2.142 0.555 0.647 0.923 0.635 CB 1.488 53 residues pruned to eliminate duplicates Z: 77 40.533 2.079 0.578 0.551 0.947 0.632 CB 1.423 77 residues pruned to eliminate duplicates Z: 10 27.127 2.411 0.930 0.671 1.000 0.667 CA 1.660 10 residues pruned to eliminate duplicates Z: 16 23.086 2.238 0.977 0.618 0.933 0.600 CB 1.292 16 residues pruned to eliminate duplicates Z: 71 43.163 2.038 0.669 0.650 0.971 0.657 CB 1.358 71 residues pruned to eliminate duplicates Z: 61 40.683 2.254 0.634 0.519 0.933 0.567 CB 1.499 97 residues pruned to eliminate duplicates Z: 50 43.059 2.159 0.775 0.671 0.918 0.633 CB 1.493 50 residues pruned to eliminate duplicates Z: 56 43.971 2.107 0.728 0.646 0.964 0.582 CB 1.474 56 residues pruned to eliminate duplicates Z: 28 39.239 2.237 0.724 0.646 0.963 0.815 CB 1.775 28 residues pruned to eliminate duplicates Z: 38 40.353 2.211 0.777 0.613 0.946 0.541 CB 1.603 38 residues pruned to eliminate duplicates Z: 44 44.114 2.260 0.796 0.620 0.930 0.674 CB 1.591 44 residues pruned to eliminate duplicates Z: 38 46.853 2.275 0.768 0.631 0.973 0.568 CB 1.741 38 residues pruned to eliminate duplicates Z: 34 39.261 2.193 0.766 0.606 0.939 0.788 CB 1.698 34 residues pruned to eliminate duplicates Z: 41 45.404 2.321 0.760 0.677 0.975 0.725 CB 1.532 41 residues pruned to eliminate duplicates Z: 53 45.700 2.124 0.752 0.669 0.942 0.615 CB 1.545 53 residues pruned to eliminate duplicates Z: 28 40.343 2.279 0.696 0.659 1.000 0.704 CB 1.733 28 residues pruned to eliminate duplicates Z: 39 45.271 2.264 0.835 0.662 0.921 0.553 CB 1.651 39 residues pruned to eliminate duplicates Z: 36 31.647 2.212 0.685 0.538 0.914 0.686 CB 1.512 36 residues pruned to eliminate duplicates Z: 35 51.118 2.362 0.839 0.660 0.971 0.647 CB 1.794 35 residues pruned to eliminate duplicates Z: 26 41.389 2.300 0.791 0.668 1.000 0.600 CB 1.721 26 residues pruned to eliminate duplicates Z: 27 42.228 2.244 0.857 0.659 0.962 0.654 CB 1.783 27 residues pruned to eliminate duplicates Z: 32 52.448 2.376 1.007 0.757 0.968 0.613 CB 1.623 32 residues pruned to eliminate duplicates Z: 50 29.220 2.031 0.603 0.485 0.898 0.469 CB 1.450 50 residues pruned to eliminate duplicates Z: 48 37.658 2.201 0.645 0.549 0.936 0.596 CB 1.544 48 residues pruned to eliminate duplicates Z: 38 48.782 2.294 0.846 0.683 0.973 0.595 CB 1.646 38 residues pruned to eliminate duplicates Z: 28 38.063 2.180 0.794 0.686 0.963 0.556 CB 1.640 28 residues pruned to eliminate duplicates Z: 39 46.459 2.227 0.939 0.646 0.974 0.605 CB 1.565 39 residues pruned to eliminate duplicates Z: 157 81.373 2.292 0.697 0.614 0.936 0.635 CB 1.606 157 residues pruned to eliminate duplicates Z: 28 40.796 2.269 0.788 0.681 1.000 0.630 CB 1.638 28 residues pruned to eliminate duplicates Z: 95 62.122 2.261 0.737 0.665 0.936 0.702 CB 1.497 95 residues pruned to eliminate duplicates Z: 31 33.464 2.194 0.742 0.613 0.933 0.733 CB 1.539 31 residues pruned to eliminate duplicates Z: 35 33.640 2.217 0.704 0.578 0.941 0.618 CB 1.505 35 residues pruned to eliminate duplicates Z: 39 41.795 2.232 0.875 0.634 0.895 0.658 CB 1.596 39 residues pruned to eliminate duplicates Z: 6 2.917 1.821 0.465 0.390 0.800 0.600 CB 0.687 6 residues pruned to eliminate duplicates Z: 117 67.860 2.303 0.686 0.609 0.914 0.698 CB 1.602 117 residues pruned to eliminate duplicates Z: 16 5.856 1.846 0.496 0.213 0.800 0.533 CB 0.959 16 residues pruned to eliminate duplicates Z: 21 11.190 2.048 0.471 0.411 0.850 0.600 CB 1.073 21 residues pruned to eliminate duplicates Z: 12 10.334 2.072 0.625 0.407 0.909 0.636 CB 1.122 12 residues pruned to eliminate duplicates Z: 12 14.567 2.057 0.720 0.493 1.000 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 58 40.674 2.225 0.779 0.565 0.947 0.684 CB 1.349 58 residues pruned to eliminate duplicates Z: 76 51.403 2.270 0.645 0.615 0.907 0.680 CB 1.572 67 residues pruned to eliminate duplicates Z: 8 4.377 1.506 0.179 0.415 0.857 0.429 CA 1.188 8 residues pruned to eliminate duplicates Z: 111 74.408 2.347 0.679 0.628 0.945 0.700 CB 1.688 111 residues pruned to eliminate duplicates Z: 67 53.584 2.281 0.669 0.645 0.939 0.697 CB 1.611 67 residues pruned to eliminate duplicates Z: 54 31.602 2.018 0.653 0.492 0.906 0.585 CB 1.448 54 residues pruned to eliminate duplicates Z: 103 73.241 2.352 0.667 0.648 0.951 0.755 CB 1.694 103 residues pruned to eliminate duplicates Z: 66 53.636 2.279 0.585 0.661 0.969 0.662 CB 1.636 66 residues pruned to eliminate duplicates Z: 67 52.050 2.306 0.693 0.632 0.894 0.682 CB 1.621 67 residues pruned to eliminate duplicates Z: 61 41.283 2.220 0.636 0.596 0.900 0.700 CB 1.487 61 residues pruned to eliminate duplicates Z: 111 70.368 2.344 0.617 0.622 0.955 0.682 CB 1.653 112 residues pruned to eliminate duplicates Z: 6 5.770 1.585 0.416 0.648 0.800 0.200 N 1.251 6 residues pruned to eliminate duplicates Z: 66 54.333 2.301 0.739 0.640 0.908 0.662 CB 1.628 66 residues pruned to eliminate duplicates Z: 75 58.479 2.350 0.692 0.618 0.932 0.662 CB 1.640 75 residues pruned to eliminate duplicates Z: 66 54.242 2.322 0.686 0.634 0.923 0.723 CB 1.642 66 residues pruned to eliminate duplicates Z: 76 55.009 2.276 0.749 0.598 0.947 0.773 CB 1.535 76 residues pruned to eliminate duplicates Z: 27 41.192 2.252 0.577 0.947 1.000 0.962 CB 1.571 27 residues pruned to eliminate duplicates Z: 104 71.712 2.327 0.678 0.645 0.942 0.718 CB 1.678 104 residues pruned to eliminate duplicates Z: 38 38.741 2.199 0.864 0.641 0.919 0.730 CB 1.482 38 residues pruned to eliminate duplicates Z: 72 55.384 2.282 0.730 0.636 0.930 0.662 CB 1.577 72 residues pruned to eliminate duplicates Z: 141 79.660 2.311 0.680 0.620 0.936 0.714 CB 1.654 141 residues pruned to eliminate duplicates Z: 70 52.158 2.263 0.743 0.611 0.928 0.638 CB 1.545 70 residues pruned to eliminate duplicates Z: 99 72.603 2.364 0.620 0.667 0.949 0.694 CB 1.729 99 residues pruned to eliminate duplicates Z: 97 78.684 2.374 0.736 0.668 0.958 0.729 CB 1.741 97 residues pruned to eliminate duplicates Z: 58 43.099 2.243 0.744 0.577 0.877 0.614 CB 1.545 58 residues pruned to eliminate duplicates Z: 104 77.940 2.353 0.716 0.645 0.961 0.767 CB 1.729 104 residues pruned to eliminate duplicates Z: 54 58.791 2.380 0.720 0.709 0.943 0.755 CB 1.730 54 residues pruned to eliminate duplicates Z: 110 75.675 2.313 0.742 0.630 0.963 0.725 CB 1.652 110 residues pruned to eliminate duplicates Z: 66 54.174 2.315 0.700 0.648 0.923 0.677 CB 1.610 66 residues pruned to eliminate duplicates Z: 53 62.119 2.359 0.820 0.700 0.962 0.635 CB 1.739 53 residues pruned to eliminate duplicates Z: 69 50.541 2.293 0.639 0.622 0.926 0.603 CB 1.569 69 residues pruned to eliminate duplicates Z: 110 79.796 2.346 0.796 0.638 0.954 0.624 CB 1.671 110 residues pruned to eliminate duplicates Z: 41 43.943 2.213 0.873 0.708 0.950 0.550 CB 1.461 41 residues pruned to eliminate duplicates Z: 39 51.875 2.290 0.836 0.714 0.974 0.579 CB 1.693 39 residues pruned to eliminate duplicates Z: 54 39.064 2.177 0.739 0.599 0.868 0.547 CB 1.486 54 residues pruned to eliminate duplicates Z: 104 76.411 2.339 0.784 0.633 0.942 0.612 CB 1.691 104 residues pruned to eliminate duplicates Z: 110 77.313 2.336 0.776 0.635 0.954 0.688 CB 1.649 110 residues pruned to eliminate duplicates Z: 112 80.171 2.340 0.784 0.628 0.973 0.676 CB 1.662 112 residues pruned to eliminate duplicates Z: 66 57.534 2.306 0.812 0.655 0.908 0.600 CB 1.629 66 residues pruned to eliminate duplicates Z: 66 63.118 2.314 0.902 0.655 0.954 0.677 CB 1.614 66 residues pruned to eliminate duplicates Z: 117 75.684 2.304 0.782 0.606 0.931 0.647 CB 1.661 117 residues pruned to eliminate duplicates Z: 110 81.021 2.340 0.829 0.637 0.963 0.661 CB 1.656 110 residues pruned to eliminate duplicates Z: 110 71.557 2.305 0.702 0.621 0.954 0.624 CB 1.634 110 residues pruned to eliminate duplicates Z: 71 56.661 2.299 0.851 0.592 0.929 0.629 CB 1.569 71 residues pruned to eliminate duplicates Z: 66 56.598 2.306 0.810 0.645 0.923 0.585 CB 1.591 66 residues pruned to eliminate duplicates Z: 67 56.161 2.284 0.793 0.639 0.939 0.576 CB 1.577 67 residues pruned to eliminate duplicates Z: 116 74.272 2.316 0.756 0.613 0.939 0.635 CB 1.630 116 residues pruned to eliminate duplicates Z: 66 59.758 2.298 0.873 0.656 0.938 0.538 CB 1.588 66 residues pruned to eliminate duplicates Z: 66 61.500 2.314 0.802 0.658 0.969 0.600 CB 1.630 66 residues pruned to eliminate duplicates Z: 104 80.385 2.339 0.864 0.651 0.932 0.699 CB 1.693 103 residues pruned to eliminate duplicates Z: 6 4.111 1.954 0.485 0.137 0.800 0.200 CB 1.243 6 residues pruned to eliminate duplicates Z: 66 63.932 2.322 0.886 0.652 0.969 0.631 CB 1.622 66 residues pruned to eliminate duplicates Z: 109 75.686 2.318 0.811 0.621 0.935 0.639 CB 1.655 109 residues pruned to eliminate duplicates Z: 67 57.426 2.309 0.790 0.618 0.955 0.606 CB 1.602 67 residues pruned to eliminate duplicates Z: 112 73.464 2.317 0.765 0.619 0.937 0.577 CB 1.626 112 residues pruned to eliminate duplicates Z: 97 76.487 2.374 0.725 0.664 0.969 0.688 CB 1.690 97 residues pruned to eliminate duplicates Z: 110 76.575 2.333 0.743 0.630 0.963 0.651 CB 1.657 110 residues pruned to eliminate duplicates Z: 110 75.972 2.333 0.737 0.632 0.972 0.661 CB 1.632 110 residues pruned to eliminate duplicates Z: 61 54.945 2.370 0.749 0.580 0.933 0.650 CB 1.698 61 residues pruned to eliminate duplicates Z: 111 72.925 2.329 0.708 0.611 0.955 0.745 CB 1.649 111 residues pruned to eliminate duplicates Z: 98 82.073 2.378 0.790 0.676 0.969 0.691 CB 1.718 98 residues pruned to eliminate duplicates Z: 118 75.964 2.298 0.833 0.613 0.940 0.675 CB 1.594 118 residues pruned to eliminate duplicates Z: 97 85.722 2.391 0.824 0.684 0.969 0.729 CB 1.749 97 residues pruned to eliminate duplicates Z: 61 57.873 2.379 0.740 0.593 0.950 0.650 CB 1.738 61 residues pruned to eliminate duplicates Z: 112 79.130 2.334 0.831 0.624 0.946 0.703 CB 1.653 112 residues pruned to eliminate duplicates Z: 8 16.191 2.469 0.615 0.482 0.857 0.429 CA 1.823 8 residues pruned to eliminate duplicates Z: 45 55.468 2.376 0.718 0.640 1.000 0.795 CB 1.797 45 residues pruned to eliminate duplicates Z: 45 54.629 2.363 0.782 0.636 0.977 0.727 CB 1.762 45 residues pruned to eliminate duplicates Z: 46 56.658 2.358 0.744 0.634 1.000 0.844 CB 1.810 46 residues pruned to eliminate duplicates Z: 12 16.056 2.096 0.420 0.687 0.909 0.636 CB 1.507 12 residues pruned to eliminate duplicates Z: 46 54.509 2.358 0.727 0.620 1.000 0.733 CB 1.781 46 residues pruned to eliminate duplicates Z: 117 75.376 2.301 0.786 0.603 0.957 0.672 CB 1.613 117 residues pruned to eliminate duplicates Z: 105 73.564 2.293 0.854 0.577 0.962 0.673 CB 1.639 105 residues pruned to eliminate duplicates Z: 48 47.607 2.306 0.658 0.617 0.957 0.723 CB 1.698 48 residues pruned to eliminate duplicates Z: 47 51.689 2.328 0.712 0.623 0.978 0.674 CB 1.742 47 residues pruned to eliminate duplicates Z: 109 65.371 2.310 0.717 0.578 0.935 0.620 CB 1.574 109 residues pruned to eliminate duplicates Z: 105 80.813 2.327 0.863 0.647 0.942 0.663 CB 1.692 105 residues pruned to eliminate duplicates Z: 40 56.741 2.345 0.875 0.677 1.000 0.795 CB 1.756 40 residues pruned to eliminate duplicates Z: 45 55.451 2.384 0.783 0.658 0.955 0.727 CB 1.780 45 residues pruned to eliminate duplicates Z: 46 53.622 2.350 0.735 0.630 0.978 0.867 CB 1.773 46 residues pruned to eliminate duplicates Z: 13 26.196 2.098 1.008 0.901 0.917 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 45 53.751 2.345 0.835 0.640 0.977 0.705 CB 1.689 45 residues pruned to eliminate duplicates Z: 45 53.722 2.373 0.817 0.625 0.955 0.659 CB 1.750 45 residues pruned to eliminate duplicates Z: 95 72.547 2.325 0.804 0.633 0.947 0.638 CB 1.663 95 residues pruned to eliminate duplicates Z: 46 56.247 2.360 0.836 0.629 0.978 0.800 CB 1.752 46 residues pruned to eliminate duplicates Z: 47 56.794 2.326 0.900 0.634 0.978 0.652 CB 1.708 47 residues pruned to eliminate duplicates Z: 12 32.610 2.227 1.043 0.910 1.000 0.727 CB 1.533 12 residues pruned to eliminate duplicates Z: 46 56.596 2.367 0.886 0.612 0.978 0.711 CB 1.738 46 residues pruned to eliminate duplicates Z: 97 76.232 2.361 0.774 0.664 0.927 0.625 CB 1.720 97 residues pruned to eliminate duplicates Z: 45 51.971 2.364 0.784 0.619 0.977 0.818 CB 1.699 45 residues pruned to eliminate duplicates Z: 46 48.370 2.355 0.701 0.610 0.956 0.667 CB 1.697 46 residues pruned to eliminate duplicates Z: 47 51.494 2.337 0.746 0.640 0.957 0.696 CB 1.706 47 residues pruned to eliminate duplicates Z: 110 80.334 2.337 0.862 0.638 0.945 0.670 CB 1.644 110 residues pruned to eliminate duplicates Z: 117 78.006 2.323 0.830 0.625 0.957 0.664 CB 1.583 117 residues pruned to eliminate duplicates Z: 46 53.388 2.369 0.803 0.626 0.956 0.733 CB 1.732 46 residues pruned to eliminate duplicates Z: 46 55.266 2.336 0.902 0.647 0.956 0.756 CB 1.692 46 residues pruned to eliminate duplicates Z: 46 53.311 2.347 0.877 0.633 0.933 0.689 CB 1.707 46 residues pruned to eliminate duplicates Z: 15 36.224 2.126 1.182 0.887 0.929 0.571 CB 1.621 15 residues pruned to eliminate duplicates Z: 47 53.572 2.316 0.903 0.612 0.957 0.674 CB 1.685 47 residues pruned to eliminate duplicates Z: 99 73.658 2.316 0.842 0.617 0.949 0.582 CB 1.645 99 residues pruned to eliminate duplicates Z: 108 71.643 2.269 0.805 0.634 0.944 0.729 CB 1.580 108 residues pruned to eliminate duplicates Z: 45 54.901 2.370 0.849 0.637 0.977 0.682 CB 1.700 45 residues pruned to eliminate duplicates Z: 14 34.871 2.229 1.301 0.855 0.923 0.692 CB 1.507 14 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 6 B: 166 CC for partial structure against native data = 37.24 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.470, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.820 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.822 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.825 for dens.mod. cycle 8 = 0.300, Contrast = 0.712, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.715, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1189 peaks > 0.5 sigma used to seed fragment search Space for about 260 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 24.079 2.462 0.407 0.893 1.000 1.000 CA 1.886 B: 15 25.651 2.076 0.668 0.914 0.929 0.643 CB 1.508 C: 19 45.753 2.321 0.926 0.925 1.000 0.833 CA 1.693 D: 18 40.512 2.405 0.647 0.925 1.000 0.765 CA 1.740 18 residues pruned to eliminate duplicates E: 11 33.701 2.354 0.915 0.913 0.900 0.800 CB 1.859 F: 18 42.418 2.435 0.723 0.934 0.941 0.882 CA 1.817 18 residues pruned to eliminate duplicates G: 18 39.207 2.432 0.604 0.921 0.941 0.882 CA 1.822 18 residues pruned to eliminate duplicates H: 12 28.673 2.272 0.713 0.899 1.000 0.727 CB 1.588 12 residues pruned to eliminate duplicates I: 17 45.393 2.481 0.645 0.939 1.000 1.000 CA 1.933 18 residues pruned to eliminate duplicates J: 12 24.027 2.233 0.420 0.909 1.000 0.909 CB 1.622 12 residues pruned to eliminate duplicates K: 8 27.686 2.480 0.649 0.835 1.000 0.857 CB 1.916 8 residues pruned to eliminate duplicates L: 14 26.412 2.168 0.570 0.899 1.000 0.769 CB 1.538 14 residues pruned to eliminate duplicates M: 14 35.520 2.174 0.904 0.892 1.000 0.846 CA 1.710 15 residues pruned to eliminate duplicates N: 12 26.027 2.279 0.552 0.910 1.000 0.545 CB 1.574 12 residues pruned to eliminate duplicates O: 28 43.978 2.215 0.642 0.946 1.000 0.926 CB 1.609 P: 27 49.788 2.290 0.781 0.952 1.000 0.846 CB 1.649 28 residues pruned to eliminate duplicates Q: 13 27.218 2.160 0.625 0.927 1.000 0.917 CB 1.570 12 residues pruned to eliminate duplicates R: 18 27.768 2.266 0.299 0.923 1.000 1.000 CA 1.607 18 residues pruned to eliminate duplicates S: 19 35.055 2.337 0.438 0.937 1.000 0.889 CA 1.711 19 residues pruned to eliminate duplicates T: 18 50.038 2.430 0.988 0.943 0.941 0.765 CA 1.849 18 residues pruned to eliminate duplicates U: 26 44.568 2.317 0.604 0.942 1.000 0.800 CB 1.663 26 residues pruned to eliminate duplicates V: 27 45.546 2.277 0.645 0.961 1.000 0.962 CB 1.633 27 residues pruned to eliminate duplicates W: 14 37.532 2.246 1.044 0.923 1.000 0.769 CB 1.594 14 residues pruned to eliminate duplicates X: 18 36.030 2.412 0.566 0.914 0.941 0.882 CA 1.738 18 residues pruned to eliminate duplicates Y: 27 51.037 2.303 0.833 0.948 1.000 0.731 CB 1.637 27 residues pruned to eliminate duplicates Z: 13 26.263 2.147 0.711 0.865 1.000 0.500 CB 1.512 12 residues pruned to eliminate duplicates Z: 12 31.733 2.351 0.721 0.877 1.000 0.818 CA 1.717 Z: 18 49.285 2.436 0.937 0.942 0.941 0.882 CB 1.866 18 residues pruned to eliminate duplicates Z: 27 49.174 2.274 0.739 0.951 1.000 0.923 CB 1.681 27 residues pruned to eliminate duplicates Z: 14 33.627 2.235 0.717 0.931 1.000 0.923 CA 1.698 14 residues pruned to eliminate duplicates Z: 27 51.390 2.289 0.871 0.937 1.000 0.500 CB 1.637 27 residues pruned to eliminate duplicates Z: 11 19.744 2.313 0.327 0.857 1.000 0.900 CA 1.499 11 residues pruned to eliminate duplicates Z: 26 48.930 2.341 0.761 0.946 1.000 0.760 CB 1.641 26 residues pruned to eliminate duplicates Z: 26 46.569 2.341 0.656 0.957 1.000 0.960 CB 1.650 26 residues pruned to eliminate duplicates Z: 30 42.039 2.253 0.630 0.846 1.000 0.724 CB 1.579 30 residues pruned to eliminate duplicates Z: 11 24.589 2.360 0.543 0.853 1.000 0.700 CA 1.578 11 residues pruned to eliminate duplicates Z: 26 50.613 2.324 0.780 0.949 1.000 0.840 CB 1.688 27 residues pruned to eliminate duplicates Z: 20 26.820 2.087 0.772 0.775 0.895 0.737 CB 1.459 13 residues pruned to eliminate duplicates Z: 12 29.314 2.351 0.640 0.909 1.000 0.727 CA 1.627 12 residues pruned to eliminate duplicates Z: 27 47.173 2.310 0.666 0.944 1.000 0.923 CB 1.665 27 residues pruned to eliminate duplicates Z: 25 58.519 2.411 1.004 0.960 1.000 0.875 CB 1.694 25 residues pruned to eliminate duplicates Z: 18 47.943 2.425 1.002 0.930 0.941 0.824 CA 1.780 18 residues pruned to eliminate duplicates Z: 44 45.610 2.322 0.612 0.641 0.953 0.721 CB 1.708 34 residues pruned to eliminate duplicates Z: 10 13.129 2.093 0.831 0.733 0.778 0.556 CB 1.191 Z: 27 47.605 2.277 0.704 0.941 1.000 0.846 CB 1.670 27 residues pruned to eliminate duplicates Z: 8 30.640 2.476 0.753 0.889 1.000 0.857 CB 1.922 8 residues pruned to eliminate duplicates Z: 15 27.006 2.129 0.881 0.882 0.857 0.643 CB 1.521 15 residues pruned to eliminate duplicates Z: 9 17.733 2.333 0.247 0.893 1.000 0.875 CB 1.547 9 residues pruned to eliminate duplicates Z: 21 31.223 2.164 0.512 0.869 1.000 0.800 CB 1.559 21 residues pruned to eliminate duplicates Z: 12 25.897 2.348 0.468 0.860 1.000 0.727 CA 1.667 12 residues pruned to eliminate duplicates Z: 46 46.592 2.348 0.653 0.626 0.911 0.711 CB 1.745 44 residues pruned to eliminate duplicates Z: 6 12.604 2.253 0.076 0.863 1.000 0.800 CB 1.705 6 residues pruned to eliminate duplicates Z: 44 46.558 2.344 0.669 0.629 0.930 0.698 CB 1.729 46 residues pruned to eliminate duplicates Z: 6 15.591 2.298 0.406 0.787 1.000 0.600 CB 1.678 6 residues pruned to eliminate duplicates Z: 12 34.013 2.340 0.868 0.893 1.000 0.727 CA 1.684 12 residues pruned to eliminate duplicates Z: 19 38.899 2.333 0.661 0.936 1.000 0.944 CB 1.648 19 residues pruned to eliminate duplicates Z: 80 59.293 2.345 0.759 0.568 0.924 0.633 CB 1.638 52 residues pruned to eliminate duplicates Z: 28 43.286 2.203 0.661 0.938 1.000 0.889 CB 1.584 28 residues pruned to eliminate duplicates Z: 26 48.001 2.308 0.637 0.948 1.000 0.960 CB 1.755 26 residues pruned to eliminate duplicates Z: 27 25.382 2.088 0.645 0.723 0.923 0.692 CB 1.283 9 residues pruned to eliminate duplicates Z: 10 12.449 1.818 0.212 0.877 1.000 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 13.211 1.971 0.972 0.536 0.889 0.667 CA 1.230 9 residues pruned to eliminate duplicates Z: 8 10.746 2.010 0.025 0.872 0.857 0.857 CA 1.676 8 residues pruned to eliminate duplicates Z: 53 44.042 2.196 0.599 0.704 0.942 0.673 CB 1.534 44 residues pruned to eliminate duplicates Z: 13 10.185 1.843 0.558 0.568 0.750 0.583 CB 1.278 13 residues pruned to eliminate duplicates Z: 18 34.843 2.386 0.476 0.935 0.941 0.941 CA 1.777 18 residues pruned to eliminate duplicates Z: 53 43.695 2.192 0.631 0.687 0.942 0.692 CB 1.515 54 residues pruned to eliminate duplicates Z: 27 43.672 2.258 0.633 0.941 1.000 0.885 CB 1.612 27 residues pruned to eliminate duplicates Z: 12 29.030 2.338 0.676 0.874 1.000 1.000 CA 1.625 12 residues pruned to eliminate duplicates Z: 13 23.576 2.189 0.585 0.922 1.000 0.833 CB 1.380 13 residues pruned to eliminate duplicates Z: 27 52.135 2.298 0.837 0.949 1.000 0.885 CB 1.671 27 residues pruned to eliminate duplicates Z: 58 40.802 2.266 0.508 0.612 0.895 0.702 CB 1.590 55 residues pruned to eliminate duplicates Z: 61 38.507 2.244 0.759 0.553 0.883 0.550 CB 1.355 61 residues pruned to eliminate duplicates Z: 27 50.209 2.211 0.877 0.927 1.000 0.731 CB 1.663 27 residues pruned to eliminate duplicates Z: 27 38.900 2.280 0.419 0.931 1.000 0.885 CB 1.647 27 residues pruned to eliminate duplicates Z: 111 74.001 2.345 0.771 0.596 0.936 0.691 CB 1.654 111 residues pruned to eliminate duplicates Z: 18 44.118 2.383 0.764 0.927 1.000 0.824 CA 1.784 18 residues pruned to eliminate duplicates Z: 12 25.469 2.252 0.533 0.894 1.000 0.909 CB 1.595 12 residues pruned to eliminate duplicates Z: 14 28.917 2.163 0.817 0.929 0.923 0.846 CB 1.547 14 residues pruned to eliminate duplicates Z: 37 20.110 1.967 0.968 0.447 0.833 0.528 CB 1.097 11 residues pruned to eliminate duplicates Z: 27 44.961 2.260 0.781 0.944 0.962 0.769 CB 1.578 27 residues pruned to eliminate duplicates Z: 12 23.085 2.322 0.407 0.859 1.000 0.818 CA 1.568 12 residues pruned to eliminate duplicates Z: 26 45.178 2.301 0.668 0.940 1.000 0.720 CB 1.634 26 residues pruned to eliminate duplicates Z: 11 38.513 2.482 0.854 0.920 1.000 0.900 CB 1.864 11 residues pruned to eliminate duplicates Z: 26 43.695 2.320 0.551 0.944 1.000 0.840 CB 1.683 26 residues pruned to eliminate duplicates Z: 9 11.902 2.004 0.341 0.764 0.875 0.750 CA 1.415 9 residues pruned to eliminate duplicates Z: 10 15.204 2.005 0.313 0.651 1.000 0.667 CA 1.672 10 residues pruned to eliminate duplicates Z: 12 22.852 2.147 0.457 0.875 1.000 0.727 CA 1.602 12 residues pruned to eliminate duplicates Z: 11 24.503 2.403 0.374 0.897 1.000 0.700 CB 1.679 11 residues pruned to eliminate duplicates Z: 26 50.875 2.336 0.778 0.950 1.000 0.880 CB 1.689 26 residues pruned to eliminate duplicates Z: 8 24.683 2.142 1.172 0.770 1.000 0.857 CB 1.580 8 residues pruned to eliminate duplicates Z: 110 77.787 2.370 0.683 0.642 0.963 0.734 CB 1.697 110 residues pruned to eliminate duplicates Z: 26 42.889 2.293 0.499 0.959 1.000 0.960 CB 1.710 26 residues pruned to eliminate duplicates Z: 57 51.409 2.275 0.786 0.626 0.929 0.625 CB 1.616 57 residues pruned to eliminate duplicates Z: 6 15.749 2.267 0.405 0.830 1.000 0.800 CB 1.662 6 residues pruned to eliminate duplicates Z: 7 13.906 2.054 0.398 0.842 1.000 1.000 CB 1.473 7 residues pruned to eliminate duplicates Z: 18 36.486 2.360 0.540 0.936 1.000 0.941 CA 1.696 18 residues pruned to eliminate duplicates Z: 7 14.773 2.097 0.302 0.830 1.000 1.000 CB 1.660 7 residues pruned to eliminate duplicates Z: 25 17.192 2.158 0.642 0.474 0.833 0.667 CB 1.219 25 residues pruned to eliminate duplicates Z: 27 48.915 2.278 0.947 0.949 0.962 0.538 CB 1.552 27 residues pruned to eliminate duplicates Z: 15 8.943 2.056 0.498 0.370 0.786 0.500 CB 1.136 15 residues pruned to eliminate duplicates Z: 15 30.467 2.096 0.783 0.927 1.000 0.929 CB 1.527 15 residues pruned to eliminate duplicates Z: 13 29.704 2.284 0.895 0.832 0.917 0.500 CB 1.622 13 residues pruned to eliminate duplicates Z: 6 12.667 1.816 1.006 0.767 1.000 0.400 CB 1.227 6 residues pruned to eliminate duplicates Z: 12 26.327 2.167 0.940 0.876 1.000 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 27 35.247 2.233 0.527 0.929 0.923 0.731 CB 1.537 27 residues pruned to eliminate duplicates Z: 27 41.966 2.207 0.766 0.946 0.962 0.692 CB 1.518 27 residues pruned to eliminate duplicates Z: 97 79.262 2.378 0.759 0.681 0.969 0.719 CB 1.690 97 residues pruned to eliminate duplicates Z: 13 24.522 2.189 0.341 0.913 1.000 0.833 CB 1.707 13 residues pruned to eliminate duplicates Z: 17 6.717 1.876 0.385 0.329 0.688 0.500 CB 1.135 17 residues pruned to eliminate duplicates Z: 9 16.386 1.949 0.501 0.858 1.000 0.875 CA 1.459 9 residues pruned to eliminate duplicates Z: 14 36.849 2.195 1.062 0.886 1.000 0.769 CB 1.629 14 residues pruned to eliminate duplicates Z: 11 39.665 2.477 0.834 0.934 1.000 1.000 CB 1.925 11 residues pruned to eliminate duplicates Z: 21 11.934 2.028 0.748 0.337 0.900 0.550 CB 0.999 21 residues pruned to eliminate duplicates Z: 10 17.584 2.006 0.487 0.798 1.000 1.000 CB 1.514 10 residues pruned to eliminate duplicates Z: 80 47.827 2.107 0.754 0.594 0.949 0.646 CB 1.402 54 residues pruned to eliminate duplicates Z: 46 49.725 2.370 0.748 0.604 0.933 0.800 CB 1.737 46 residues pruned to eliminate duplicates Z: 11 13.527 1.716 0.727 0.900 1.000 0.600 CB 1.031 11 residues pruned to eliminate duplicates Z: 31 17.555 2.054 0.739 0.443 0.833 0.600 CB 1.142 31 residues pruned to eliminate duplicates Z: 26 11.908 1.964 0.626 0.408 0.800 0.480 CB 1.027 26 residues pruned to eliminate duplicates Z: 24 43.048 2.305 0.806 0.758 1.000 0.652 CB 1.714 24 residues pruned to eliminate duplicates Z: 27 44.068 2.201 0.749 0.924 1.000 0.846 CB 1.576 27 residues pruned to eliminate duplicates Z: 23 47.495 2.342 0.886 0.761 1.000 0.864 CB 1.817 23 residues pruned to eliminate duplicates Z: 26 19.255 2.149 0.720 0.496 0.880 0.640 CB 1.189 26 residues pruned to eliminate duplicates Z: 21 30.721 2.141 0.681 0.909 0.950 0.650 CB 1.426 21 residues pruned to eliminate duplicates Z: 12 28.319 2.267 0.731 0.887 1.000 0.818 CB 1.568 12 residues pruned to eliminate duplicates Z: 49 44.487 2.226 0.759 0.662 0.958 0.625 CB 1.473 49 residues pruned to eliminate duplicates Z: 11 16.540 2.061 0.544 0.793 0.900 0.600 CA 1.413 11 residues pruned to eliminate duplicates Z: 6 4.114 1.557 0.238 0.597 0.800 0.400 CB 1.088 Z: 38 43.229 2.309 0.607 0.655 0.946 0.757 CB 1.754 38 residues pruned to eliminate duplicates Z: 63 54.163 2.343 0.648 0.666 0.903 0.677 CB 1.693 69 residues pruned to eliminate duplicates Z: 8 31.233 2.376 1.156 0.911 1.000 1.000 CB 1.633 8 residues pruned to eliminate duplicates Z: 13 23.443 2.185 0.330 0.907 1.000 0.833 CB 1.655 13 residues pruned to eliminate duplicates Z: 33 18.768 1.974 0.640 0.477 0.906 0.688 CB 1.158 33 residues pruned to eliminate duplicates Z: 18 54.019 2.370 1.086 0.953 1.000 0.882 CA 1.824 18 residues pruned to eliminate duplicates Z: 28 39.213 2.173 0.687 0.926 0.963 0.741 CB 1.499 28 residues pruned to eliminate duplicates Z: 130 73.349 2.271 0.742 0.621 0.938 0.574 CB 1.552 130 residues pruned to eliminate duplicates Z: 45 51.562 2.388 0.654 0.655 0.977 0.773 CB 1.743 45 residues pruned to eliminate duplicates Z: 28 39.536 2.185 0.550 0.923 1.000 0.926 CB 1.579 28 residues pruned to eliminate duplicates Z: 43 48.768 2.343 0.847 0.644 0.929 0.690 CB 1.637 43 residues pruned to eliminate duplicates Z: 15 13.567 2.228 0.403 0.571 1.000 0.786 CB 1.083 15 residues pruned to eliminate duplicates Z: 44 47.616 2.240 0.881 0.663 0.953 0.628 CB 1.554 44 residues pruned to eliminate duplicates Z: 14 20.255 2.007 0.701 0.858 0.846 0.615 CB 1.432 14 residues pruned to eliminate duplicates Z: 11 26.775 2.350 0.661 0.870 0.900 0.700 CB 1.759 11 residues pruned to eliminate duplicates Z: 26 56.664 2.287 1.188 0.943 1.000 0.560 CB 1.570 26 residues pruned to eliminate duplicates Z: 18 11.507 1.964 0.493 0.332 0.941 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 59 59.468 2.406 0.696 0.633 0.966 0.707 CB 1.749 59 residues pruned to eliminate duplicates Z: 10 18.254 1.920 0.677 0.754 1.000 1.000 CB 1.507 10 residues pruned to eliminate duplicates Z: 11 20.157 2.268 0.587 0.834 0.800 0.700 CA 1.659 11 residues pruned to eliminate duplicates Z: 47 51.732 2.343 0.747 0.617 0.978 0.739 CB 1.704 47 residues pruned to eliminate duplicates Z: 44 43.825 2.311 0.582 0.675 0.930 0.767 CB 1.672 44 residues pruned to eliminate duplicates Z: 15 5.329 1.637 0.456 0.499 0.714 0.286 CB 0.837 15 residues pruned to eliminate duplicates Z: 45 46.287 2.291 0.569 0.712 0.955 0.773 CB 1.678 45 residues pruned to eliminate duplicates Z: 11 10.888 1.687 0.541 0.892 0.900 0.400 CB 1.057 11 residues pruned to eliminate duplicates Z: 27 47.923 2.225 0.987 0.924 1.000 0.500 CB 1.493 27 residues pruned to eliminate duplicates Z: 20 34.339 2.059 1.014 0.686 0.947 0.263 C 1.691 20 residues pruned to eliminate duplicates Z: 53 50.045 2.196 0.803 0.678 0.962 0.615 CB 1.547 53 residues pruned to eliminate duplicates Z: 12 13.993 1.615 0.865 0.897 0.909 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 12 11.425 1.607 0.434 0.878 1.000 0.909 CB 1.085 12 residues pruned to eliminate duplicates Z: 37 49.292 2.363 0.574 0.769 0.972 0.833 CB 1.791 37 residues pruned to eliminate duplicates Z: 27 47.490 2.268 0.660 0.955 1.000 0.923 CB 1.700 27 residues pruned to eliminate duplicates Z: 41 49.509 2.315 0.746 0.642 0.975 0.675 CB 1.740 41 residues pruned to eliminate duplicates Z: 16 7.247 1.764 0.511 0.320 0.867 0.533 CB 0.988 16 residues pruned to eliminate duplicates Z: 13 20.844 2.263 0.573 0.428 1.000 0.667 CB 1.822 13 residues pruned to eliminate duplicates Z: 7 8.678 2.022 0.592 0.500 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 21 13.364 1.980 0.662 0.445 0.800 0.550 CB 1.201 21 residues pruned to eliminate duplicates Z: 18 48.230 2.345 1.167 0.944 0.882 0.529 CB 1.806 18 residues pruned to eliminate duplicates Z: 41 46.504 2.326 0.792 0.675 0.950 0.600 CB 1.581 41 residues pruned to eliminate duplicates Z: 6 8.431 1.799 0.260 0.829 1.000 1.000 CA 1.252 6 residues pruned to eliminate duplicates Z: 27 21.434 2.148 0.653 0.510 0.885 0.615 CB 1.325 27 residues pruned to eliminate duplicates Z: 27 18.889 2.037 0.549 0.671 0.769 0.577 CB 1.304 27 residues pruned to eliminate duplicates Z: 15 42.151 2.095 1.250 0.912 1.000 0.857 CB 1.693 15 residues pruned to eliminate duplicates Z: 8 9.886 1.877 0.508 0.787 0.714 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 48 42.132 2.196 0.737 0.618 0.957 0.638 CB 1.505 48 residues pruned to eliminate duplicates Z: 6 4.988 1.683 0.282 0.645 0.800 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 74 54.452 2.342 0.645 0.587 0.918 0.630 CB 1.658 74 residues pruned to eliminate duplicates Z: 18 26.050 2.168 0.702 0.548 0.941 0.529 CB 1.736 18 residues pruned to eliminate duplicates Z: 13 10.517 1.511 0.593 0.874 1.000 0.750 CB 0.918 13 residues pruned to eliminate duplicates Z: 24 22.240 2.092 0.450 0.491 0.957 0.696 CB 1.612 24 residues pruned to eliminate duplicates Z: 12 30.157 2.315 0.684 0.883 1.000 0.909 CA 1.686 12 residues pruned to eliminate duplicates Z: 11 24.910 1.982 1.098 0.823 1.000 0.800 CA 1.432 11 residues pruned to eliminate duplicates 6 1.496 1.570 -0.125 0.100 0.800 0.600 C 1.014 ? Z: 11 14.897 1.865 0.826 0.708 0.900 0.800 CB 1.272 11 residues pruned to eliminate duplicates 6 1.932 1.124 0.930 0.317 0.800 0.600 C 0.609 ? Z: 39 48.878 2.393 0.748 0.595 1.000 0.816 CB 1.731 39 residues pruned to eliminate duplicates Z: 15 40.426 2.108 1.139 0.906 1.000 0.714 CB 1.705 15 residues pruned to eliminate duplicates Z: 8 2.625 1.593 -0.194 0.494 1.000 0.571 CB 0.777 Z: 39 37.164 2.159 0.849 0.656 0.895 0.579 CB 1.460 39 residues pruned to eliminate duplicates Z: 30 44.224 2.322 0.737 0.720 1.000 0.828 CB 1.669 30 residues pruned to eliminate duplicates Z: 26 43.277 2.272 0.769 0.939 0.960 0.800 CB 1.559 26 residues pruned to eliminate duplicates Z: 9 10.536 2.163 0.212 0.467 0.875 0.625 CB 1.679 9 residues pruned to eliminate duplicates Z: 41 34.879 2.192 0.560 0.586 0.900 0.700 CB 1.650 41 residues pruned to eliminate duplicates Z: 11 10.126 1.649 0.228 0.916 1.000 0.900 CB 1.116 11 residues pruned to eliminate duplicates 6 1.840 1.555 0.100 0.295 0.600 0.400 N 1.009 ? Z: 33 39.182 2.263 0.649 0.662 0.938 0.781 CB 1.704 33 residues pruned to eliminate duplicates Z: 56 28.763 2.019 0.590 0.517 0.927 0.509 CB 1.281 56 residues pruned to eliminate duplicates Z: 12 12.555 1.625 0.498 0.873 1.000 0.636 CB 1.132 12 residues pruned to eliminate duplicates Z: 17 54.768 2.462 1.213 0.953 0.938 0.750 CB 1.845 17 residues pruned to eliminate duplicates Z: 83 44.925 2.078 0.689 0.603 0.939 0.671 CB 1.364 82 residues pruned to eliminate duplicates Z: 59 60.456 2.365 0.826 0.648 0.966 0.552 CB 1.659 59 residues pruned to eliminate duplicates Z: 37 41.025 2.223 0.798 0.654 0.944 0.722 CB 1.571 38 residues pruned to eliminate duplicates Z: 97 87.392 2.397 0.875 0.658 0.979 0.677 CB 1.751 97 residues pruned to eliminate duplicates Z: 14 9.246 1.851 0.497 0.404 0.769 0.538 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 14.722 1.940 0.736 0.573 0.923 0.615 CB 1.225 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 56 44.598 2.293 0.587 0.553 0.945 0.673 CB 1.660 56 residues pruned to eliminate duplicates Z: 11 5.900 1.696 0.037 0.373 1.000 0.800 CB 1.215 11 residues pruned to eliminate duplicates Z: 8 5.948 1.812 -0.298 0.663 1.000 0.571 N 1.521 5 residues pruned to eliminate duplicates Z: 11 9.047 1.594 0.652 0.777 0.900 0.600 CB 0.945 11 residues pruned to eliminate duplicates Z: 41 18.087 1.821 0.629 0.482 0.875 0.575 CB 1.122 41 residues pruned to eliminate duplicates Z: 36 13.657 1.834 0.438 0.424 0.829 0.457 CB 1.144 36 residues pruned to eliminate duplicates Z: 13 9.147 1.587 0.639 0.712 0.917 0.500 CB 0.914 13 residues pruned to eliminate duplicates Z: 13 10.061 1.616 0.622 0.755 0.917 0.500 CB 0.963 13 residues pruned to eliminate duplicates Z: 14 10.649 1.649 0.493 0.680 1.000 0.385 CB 1.016 14 residues pruned to eliminate duplicates Z: 12 7.211 1.756 0.425 0.719 0.727 0.455 CB 0.980 12 residues pruned to eliminate duplicates Z: 26 21.754 2.067 0.574 0.638 0.920 0.600 CB 1.278 26 residues pruned to eliminate duplicates Z: 20 14.299 1.917 0.363 0.736 0.895 0.632 CB 1.135 20 residues pruned to eliminate duplicates Z: 52 36.481 2.197 0.476 0.673 0.882 0.725 CB 1.522 52 residues pruned to eliminate duplicates Z: 69 40.996 2.134 0.564 0.613 0.897 0.632 CB 1.491 69 residues pruned to eliminate duplicates Z: 27 20.616 2.138 0.334 0.686 0.885 0.615 CB 1.352 27 residues pruned to eliminate duplicates Z: 19 15.251 2.026 0.375 0.727 0.889 0.556 CB 1.183 19 residues pruned to eliminate duplicates Z: 21 13.143 1.887 0.553 0.687 0.800 0.550 CB 1.057 21 residues pruned to eliminate duplicates Z: 27 22.509 2.137 0.419 0.724 0.846 0.615 CB 1.406 27 residues pruned to eliminate duplicates Z: 36 34.827 2.278 0.506 0.618 0.971 0.743 CB 1.579 36 residues pruned to eliminate duplicates Z: 53 42.738 2.223 0.505 0.715 0.942 0.769 CB 1.546 53 residues pruned to eliminate duplicates Z: 53 37.996 2.170 0.626 0.623 0.904 0.731 CB 1.471 53 residues pruned to eliminate duplicates Z: 36 35.559 2.262 0.606 0.610 0.943 0.771 CB 1.582 36 residues pruned to eliminate duplicates Z: 29 21.519 2.001 0.657 0.658 0.929 0.571 CB 1.141 29 residues pruned to eliminate duplicates Z: 54 46.729 2.221 0.626 0.713 0.981 0.717 CB 1.493 54 residues pruned to eliminate duplicates Z: 82 41.233 2.105 0.531 0.564 0.926 0.593 CB 1.444 82 residues pruned to eliminate duplicates Z: 45 44.013 2.281 0.672 0.625 0.977 0.636 CB 1.583 45 residues pruned to eliminate duplicates Z: 37 51.249 2.347 0.748 0.673 1.000 0.694 CB 1.775 37 residues pruned to eliminate duplicates Z: 38 46.750 2.366 0.703 0.635 0.946 0.730 CB 1.777 38 residues pruned to eliminate duplicates Z: 65 38.625 2.116 0.564 0.632 0.906 0.672 CB 1.421 65 residues pruned to eliminate duplicates Z: 45 45.131 2.290 0.750 0.622 0.932 0.636 CB 1.623 45 residues pruned to eliminate duplicates Z: 150 83.241 2.353 0.636 0.615 0.953 0.671 CB 1.667 150 residues pruned to eliminate duplicates Z: 28 34.454 2.217 0.602 0.615 0.963 0.741 CA 1.739 28 residues pruned to eliminate duplicates Z: 29 33.914 2.239 0.656 0.617 0.929 0.679 CA 1.666 29 residues pruned to eliminate duplicates Z: 37 50.505 2.368 0.823 0.661 0.972 0.722 CB 1.727 37 residues pruned to eliminate duplicates Z: 45 40.665 2.265 0.664 0.634 0.932 0.591 CB 1.539 45 residues pruned to eliminate duplicates Z: 27 37.646 2.332 0.674 0.655 0.962 0.808 CA 1.704 27 residues pruned to eliminate duplicates Z: 92 63.825 2.286 0.731 0.620 0.934 0.626 CB 1.616 92 residues pruned to eliminate duplicates Z: 27 42.132 2.304 0.760 0.675 1.000 0.654 CA 1.734 27 residues pruned to eliminate duplicates Z: 54 48.824 2.154 0.809 0.672 0.962 0.679 CB 1.526 54 residues pruned to eliminate duplicates Z: 45 44.905 2.256 0.763 0.604 0.909 0.455 CB 1.695 45 residues pruned to eliminate duplicates Z: 36 51.771 2.399 0.847 0.651 0.971 0.543 CB 1.767 36 residues pruned to eliminate duplicates Z: 39 50.137 2.316 0.842 0.647 0.947 0.553 CB 1.755 39 residues pruned to eliminate duplicates Z: 38 55.345 2.345 0.913 0.689 0.973 0.676 CB 1.753 38 residues pruned to eliminate duplicates Z: 45 49.775 2.276 0.816 0.635 1.000 0.545 CB 1.600 45 residues pruned to eliminate duplicates Z: 38 47.518 2.317 0.755 0.636 0.973 0.730 CB 1.738 38 residues pruned to eliminate duplicates Z: 56 45.075 2.148 0.760 0.638 0.945 0.618 CB 1.495 56 residues pruned to eliminate duplicates Z: 28 40.983 2.287 0.803 0.634 0.963 0.815 CB 1.751 28 residues pruned to eliminate duplicates Z: 28 41.363 2.260 0.832 0.632 0.963 0.593 CB 1.764 28 residues pruned to eliminate duplicates Z: 41 55.259 2.384 0.943 0.695 1.000 0.750 CB 1.579 41 residues pruned to eliminate duplicates Z: 54 45.736 2.157 0.685 0.699 0.962 0.679 CB 1.499 54 residues pruned to eliminate duplicates Z: 140 81.542 2.331 0.645 0.629 0.957 0.691 CB 1.669 140 residues pruned to eliminate duplicates Z: 98 64.928 2.313 0.633 0.633 0.928 0.711 CB 1.660 66 residues pruned to eliminate duplicates Z: 7 6.357 1.539 0.364 0.520 1.000 0.833 CA 1.213 7 residues pruned to eliminate duplicates Z: 54 47.711 2.191 0.802 0.671 0.943 0.642 CB 1.502 31 residues pruned to eliminate duplicates Z: 7 4.474 1.677 0.249 0.366 0.833 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 67 52.376 2.327 0.605 0.638 0.924 0.667 CB 1.642 67 residues pruned to eliminate duplicates Z: 42 31.268 2.165 0.569 0.645 0.854 0.707 CB 1.471 42 residues pruned to eliminate duplicates Z: 165 81.795 2.305 0.648 0.633 0.927 0.701 CB 1.601 165 residues pruned to eliminate duplicates Z: 14 12.497 2.014 0.609 0.422 0.923 0.692 CB 1.256 14 residues pruned to eliminate duplicates Z: 111 74.169 2.374 0.685 0.630 0.927 0.673 CB 1.687 111 residues pruned to eliminate duplicates Z: 110 74.001 2.367 0.640 0.635 0.936 0.706 CB 1.720 110 residues pruned to eliminate duplicates Z: 67 55.398 2.342 0.641 0.647 0.924 0.697 CB 1.673 67 residues pruned to eliminate duplicates Z: 27 20.223 2.024 0.598 0.471 0.923 0.577 CB 1.369 27 residues pruned to eliminate duplicates Z: 109 73.911 2.344 0.708 0.621 0.917 0.657 CB 1.729 109 residues pruned to eliminate duplicates Z: 42 41.415 2.244 0.667 0.694 0.951 0.805 CB 1.522 42 residues pruned to eliminate duplicates Z: 36 47.695 2.238 0.766 0.771 0.971 0.800 CB 1.652 36 residues pruned to eliminate duplicates Z: 42 42.769 2.236 0.648 0.684 0.976 0.732 CB 1.569 42 residues pruned to eliminate duplicates Z: 37 39.490 2.244 0.707 0.668 0.944 0.806 CB 1.558 37 residues pruned to eliminate duplicates Z: 73 57.193 2.306 0.755 0.617 0.917 0.667 CB 1.626 73 residues pruned to eliminate duplicates Z: 110 75.556 2.377 0.650 0.622 0.954 0.725 CB 1.724 110 residues pruned to eliminate duplicates Z: 68 54.551 2.334 0.626 0.628 0.955 0.672 CB 1.629 68 residues pruned to eliminate duplicates Z: 42 40.466 2.253 0.671 0.668 0.927 0.756 CB 1.550 42 residues pruned to eliminate duplicates Z: 97 61.312 2.319 0.723 0.591 0.885 0.604 CB 1.622 97 residues pruned to eliminate duplicates Z: 97 56.681 2.200 0.693 0.661 0.906 0.719 CB 1.476 97 residues pruned to eliminate duplicates Z: 28 52.338 2.352 0.750 0.858 1.000 0.889 CB 1.802 28 residues pruned to eliminate duplicates Z: 53 44.893 2.280 0.710 0.626 0.885 0.673 CB 1.603 53 residues pruned to eliminate duplicates Z: 98 76.538 2.394 0.669 0.664 0.948 0.711 CB 1.762 98 residues pruned to eliminate duplicates Z: 98 66.721 2.305 0.731 0.617 0.928 0.742 CB 1.638 98 residues pruned to eliminate duplicates Z: 165 87.056 2.305 0.740 0.649 0.933 0.646 CB 1.581 165 residues pruned to eliminate duplicates Z: 26 51.156 2.334 0.832 0.946 1.000 0.840 CB 1.655 26 residues pruned to eliminate duplicates Z: 66 52.308 2.331 0.687 0.629 0.892 0.631 CB 1.638 66 residues pruned to eliminate duplicates Z: 97 66.965 2.305 0.746 0.629 0.948 0.594 CB 1.586 97 residues pruned to eliminate duplicates Z: 51 47.660 2.289 0.717 0.632 0.920 0.680 CB 1.646 51 residues pruned to eliminate duplicates Z: 28 52.220 2.347 0.781 0.866 1.000 0.815 CB 1.761 28 residues pruned to eliminate duplicates Z: 66 58.999 2.321 0.776 0.629 0.954 0.662 CB 1.648 66 residues pruned to eliminate duplicates Z: 54 63.518 2.387 0.800 0.709 0.962 0.566 CB 1.746 54 residues pruned to eliminate duplicates Z: 110 77.890 2.360 0.743 0.636 0.936 0.706 CB 1.707 110 residues pruned to eliminate duplicates Z: 41 42.673 2.226 0.865 0.696 0.875 0.675 CB 1.554 41 residues pruned to eliminate duplicates Z: 65 58.105 2.337 0.731 0.641 0.953 0.562 CB 1.651 65 residues pruned to eliminate duplicates Z: 110 74.596 2.364 0.689 0.619 0.945 0.670 CB 1.693 110 residues pruned to eliminate duplicates Z: 110 79.515 2.378 0.748 0.629 0.963 0.651 CB 1.685 110 residues pruned to eliminate duplicates Z: 60 60.124 2.342 0.817 0.659 0.966 0.644 CB 1.642 60 residues pruned to eliminate duplicates Z: 65 56.872 2.336 0.763 0.632 0.922 0.516 CB 1.655 65 residues pruned to eliminate duplicates Z: 54 61.338 2.348 0.835 0.717 0.943 0.642 CB 1.704 54 residues pruned to eliminate duplicates Z: 61 58.184 2.307 0.812 0.666 0.917 0.600 CB 1.681 61 residues pruned to eliminate duplicates Z: 103 79.495 2.360 0.755 0.655 0.990 0.618 CB 1.661 103 residues pruned to eliminate duplicates Z: 53 49.308 2.269 0.821 0.628 0.942 0.500 CB 1.557 53 residues pruned to eliminate duplicates Z: 69 57.167 2.295 0.863 0.623 0.926 0.574 CB 1.559 69 residues pruned to eliminate duplicates Z: 164 82.905 2.288 0.798 0.601 0.908 0.577 CB 1.579 163 residues pruned to eliminate duplicates Z: 7 14.357 2.018 0.329 0.766 1.000 0.667 CA 1.725 7 residues pruned to eliminate duplicates Z: 62 63.720 2.407 0.765 0.654 0.951 0.557 CB 1.750 62 residues pruned to eliminate duplicates Z: 104 84.022 2.381 0.801 0.654 0.961 0.709 CB 1.741 103 residues pruned to eliminate duplicates Z: 6 16.237 2.199 0.579 0.721 1.000 0.600 CA 1.714 6 residues pruned to eliminate duplicates Z: 112 77.018 2.332 0.769 0.620 0.955 0.676 CB 1.656 112 residues pruned to eliminate duplicates Z: 60 63.269 2.340 0.841 0.699 0.949 0.661 CB 1.680 60 residues pruned to eliminate duplicates Z: 103 80.531 2.388 0.762 0.648 0.961 0.627 CB 1.719 103 residues pruned to eliminate duplicates Z: 112 77.651 2.355 0.773 0.620 0.946 0.676 CB 1.666 112 residues pruned to eliminate duplicates Z: 97 80.745 2.409 0.772 0.663 0.958 0.677 CB 1.733 97 residues pruned to eliminate duplicates Z: 110 81.910 2.376 0.797 0.636 0.954 0.734 CB 1.695 110 residues pruned to eliminate duplicates Z: 12 24.474 2.303 0.522 0.842 1.000 0.818 CA 1.568 12 residues pruned to eliminate duplicates Z: 110 77.674 2.356 0.758 0.623 0.963 0.633 CB 1.660 110 residues pruned to eliminate duplicates Z: 98 76.910 2.387 0.759 0.664 0.938 0.608 CB 1.704 98 residues pruned to eliminate duplicates Z: 66 61.569 2.336 0.829 0.638 0.954 0.615 CB 1.647 66 residues pruned to eliminate duplicates Z: 60 58.377 2.333 0.876 0.667 0.932 0.576 CB 1.597 60 residues pruned to eliminate duplicates Z: 67 59.281 2.322 0.865 0.629 0.939 0.561 CB 1.589 67 residues pruned to eliminate duplicates Z: 113 76.917 2.353 0.767 0.618 0.955 0.607 CB 1.637 113 residues pruned to eliminate duplicates Z: 62 54.340 2.390 0.681 0.582 0.934 0.607 CB 1.713 62 residues pruned to eliminate duplicates Z: 110 74.277 2.356 0.730 0.623 0.945 0.615 CB 1.645 110 residues pruned to eliminate duplicates Z: 150 91.066 2.354 0.792 0.615 0.960 0.617 CB 1.653 150 residues pruned to eliminate duplicates Z: 60 56.592 2.410 0.627 0.614 0.966 0.695 CB 1.747 60 residues pruned to eliminate duplicates Z: 45 52.084 2.404 0.601 0.662 0.977 0.773 CB 1.797 45 residues pruned to eliminate duplicates Z: 46 47.431 2.383 0.539 0.616 0.978 0.733 CB 1.767 46 residues pruned to eliminate duplicates Z: 45 53.467 2.396 0.705 0.630 0.977 0.727 CB 1.787 45 residues pruned to eliminate duplicates Z: 45 53.922 2.398 0.729 0.642 0.955 0.773 CB 1.798 45 residues pruned to eliminate duplicates Z: 103 82.353 2.380 0.787 0.669 0.961 0.716 CB 1.707 103 residues pruned to eliminate duplicates Z: 46 54.239 2.373 0.707 0.631 1.000 0.711 CB 1.765 46 residues pruned to eliminate duplicates Z: 11 18.713 2.244 0.463 0.669 0.900 0.600 CB 1.712 11 residues pruned to eliminate duplicates Z: 45 54.772 2.401 0.709 0.650 0.977 0.727 CB 1.790 45 residues pruned to eliminate duplicates Z: 108 71.449 2.339 0.701 0.593 0.944 0.617 CB 1.683 108 residues pruned to eliminate duplicates Z: 40 48.500 2.333 0.745 0.647 1.000 0.718 CB 1.663 40 residues pruned to eliminate duplicates Z: 48 48.097 2.341 0.665 0.592 0.957 0.745 CB 1.722 48 residues pruned to eliminate duplicates Z: 47 50.833 2.324 0.679 0.644 0.978 0.717 CB 1.717 47 residues pruned to eliminate duplicates Z: 46 56.190 2.394 0.725 0.642 1.000 0.822 CB 1.777 46 residues pruned to eliminate duplicates Z: 105 69.987 2.317 0.758 0.584 0.933 0.596 CB 1.666 105 residues pruned to eliminate duplicates Z: 45 51.536 2.395 0.676 0.657 0.955 0.727 CB 1.753 45 residues pruned to eliminate duplicates Z: 46 56.825 2.399 0.796 0.635 1.000 0.822 CB 1.732 46 residues pruned to eliminate duplicates Z: 45 54.924 2.421 0.794 0.626 0.977 0.864 CB 1.733 45 residues pruned to eliminate duplicates Z: 12 25.101 2.266 0.463 0.929 1.000 0.909 CB 1.598 12 residues pruned to eliminate duplicates Z: 102 78.642 2.383 0.772 0.653 0.941 0.683 CB 1.708 102 residues pruned to eliminate duplicates Z: 45 51.322 2.417 0.639 0.625 0.977 0.841 CB 1.776 45 residues pruned to eliminate duplicates Z: 46 53.421 2.381 0.665 0.646 1.000 0.800 CB 1.754 46 residues pruned to eliminate duplicates Z: 45 52.523 2.408 0.639 0.635 1.000 0.841 CB 1.768 45 residues pruned to eliminate duplicates Z: 110 71.242 2.311 0.750 0.595 0.945 0.624 CB 1.631 110 residues pruned to eliminate duplicates Z: 111 73.488 2.350 0.729 0.618 0.936 0.645 CB 1.647 111 residues pruned to eliminate duplicates Z: 46 51.293 2.381 0.723 0.619 0.956 0.667 CB 1.743 46 residues pruned to eliminate duplicates Z: 47 51.671 2.363 0.738 0.617 0.957 0.696 CB 1.736 47 residues pruned to eliminate duplicates Z: 45 59.306 2.416 0.845 0.646 1.000 0.750 CB 1.750 45 residues pruned to eliminate duplicates Z: 96 83.488 2.416 0.802 0.668 0.958 0.642 CB 1.759 96 residues pruned to eliminate duplicates Z: 110 81.408 2.364 0.860 0.628 0.945 0.697 CB 1.663 110 residues pruned to eliminate duplicates Z: 57 53.792 2.344 0.774 0.583 0.946 0.768 CB 1.687 57 residues pruned to eliminate duplicates Z: 107 70.289 2.326 0.756 0.576 0.943 0.651 CB 1.647 107 residues pruned to eliminate duplicates Z: 111 76.690 2.348 0.763 0.641 0.955 0.673 CB 1.622 111 residues pruned to eliminate duplicates Z: 15 32.275 2.094 0.786 0.910 1.000 0.714 CA 1.635 15 residues pruned to eliminate duplicates Z: 47 48.463 2.352 0.631 0.627 0.957 0.761 CB 1.727 47 residues pruned to eliminate duplicates Z: 46 56.779 2.384 0.797 0.648 1.000 0.778 CB 1.721 46 residues pruned to eliminate duplicates Z: 110 78.071 2.367 0.790 0.636 0.954 0.596 CB 1.628 110 residues pruned to eliminate duplicates Z: 47 56.052 2.369 0.816 0.641 1.000 0.674 CB 1.684 47 residues pruned to eliminate duplicates Z: 14 41.239 2.206 1.158 0.908 1.000 0.615 CB 1.706 14 residues pruned to eliminate duplicates Z: 46 51.335 2.405 0.752 0.609 0.978 0.778 CB 1.675 46 residues pruned to eliminate duplicates Z: 116 74.865 2.350 0.771 0.602 0.930 0.609 CB 1.636 116 residues pruned to eliminate duplicates Z: 155 91.480 2.356 0.803 0.637 0.961 0.630 CB 1.588 155 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 36 B: 166 CC for partial structure against native data = 44.61 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.479, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.818 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.820 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.822 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.823 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 0.718, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.726, Connect. = 0.827 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.66 - 2.91 - 2.54 - 2.31 - 2.15 - 2.02 - 1.92 - 1.84 - 1.77 - 1.70 0.731 0.745 0.737 0.751 0.758 0.732 0.732 0.695 0.694 0.664 0.885 0.904 0.910 0.912 0.913 0.892 0.889 0.872 0.836 0.795 N 2539 2524 2588 2510 2460 2599 2545 2456 2502 2498 Estimated mean FOM = 0.724 Pseudo-free CC = 74.29 % Best trace (cycle 2 with CC 44.87%) was saved as ./2etj-1.7-parrot-hancs/2etj-1.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.2 - FFTs and peak-searches 11.4 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 626.1 - Tripeptide search 5043.2 - Chain tracing 0.0 - NCS analysis 7.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:26:45 Total time: 5691.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 95.29 Used memory is bytes: 19687520