null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:06:32 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: ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.ins Phases from ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.phi Native data from ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.hkl Listing output to ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.lst Phases output to ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.phs Poly-Ala trace output to ./2ig6-1.8-parrot-hancs/2ig6-1.8-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 21 21 21 Allowed origin shift code: 4 34433 Reflections read from file ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.phi 34433 Reflections read from file ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.hkl 34433 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000326h^2 +0.000129k^2 -0.000101l^2 +0.000000kl +0.000000hl +0.000000hk 616 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 45 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.728 = 0.300, Contrast = 0.377, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.709, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.757, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.776, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.786, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.797, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1450 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 41.494 2.065 1.192 0.815 0.933 0.733 CB 1.364 B: 132 67.327 2.136 1.036 0.580 0.901 0.557 CB 1.390 30 residues pruned to eliminate duplicates C: 36 25.332 2.066 0.654 0.569 0.886 0.657 CB 1.323 36 residues pruned to eliminate duplicates D: 30 40.375 2.098 1.100 0.810 0.966 0.655 CB 1.346 30 residues pruned to eliminate duplicates E: 11 21.939 2.392 0.950 0.485 0.900 0.700 CB 1.678 F: 57 46.923 2.322 0.965 0.505 0.911 0.571 CB 1.501 11 residues pruned to eliminate duplicates G: 17 20.693 2.064 1.153 0.373 0.938 0.625 CB 1.422 H: 109 65.018 2.223 1.022 0.545 0.898 0.685 CB 1.483 162 residues pruned to eliminate duplicates I: 40 39.800 2.241 0.871 0.663 0.923 0.692 CB 1.416 J: 66 55.765 2.303 0.997 0.527 0.923 0.646 CB 1.585 66 residues pruned to eliminate duplicates K: 51 48.791 2.240 0.963 0.625 0.920 0.660 CB 1.516 91 residues pruned to eliminate duplicates L: 30 38.619 2.152 0.941 0.774 0.966 0.828 CB 1.396 M: 9 25.352 2.108 1.132 0.852 1.000 0.625 CA 1.475 9 residues pruned to eliminate duplicates N: 49 33.911 2.108 0.744 0.531 0.896 0.625 CB 1.442 O: 17 18.189 2.085 1.212 0.305 0.875 0.625 CB 1.400 18 residues pruned to eliminate duplicates P: 44 47.540 2.325 1.241 0.537 0.907 0.581 CB 1.479 44 residues pruned to eliminate duplicates Q: 85 52.303 2.200 0.870 0.552 0.929 0.607 CB 1.420 134 residues pruned to eliminate duplicates R: 51 45.169 2.137 1.106 0.618 0.880 0.580 CB 1.443 51 residues pruned to eliminate duplicates S: 21 34.145 2.132 1.003 0.885 0.950 0.700 CB 1.359 21 residues pruned to eliminate duplicates T: 20 27.684 1.965 0.836 0.908 1.000 0.684 CB 1.250 20 residues pruned to eliminate duplicates U: 21 31.528 1.963 0.939 0.923 1.000 0.750 CB 1.302 21 residues pruned to eliminate duplicates V: 21 28.890 1.962 0.819 0.908 1.000 0.600 CB 1.286 21 residues pruned to eliminate duplicates W: 51 34.904 2.119 0.890 0.476 0.880 0.640 CB 1.436 52 residues pruned to eliminate duplicates X: 11 21.119 2.064 0.895 0.861 1.000 0.800 CB 1.254 11 residues pruned to eliminate duplicates Y: 10 20.845 2.122 0.678 0.926 0.889 0.889 CA 1.539 10 residues pruned to eliminate duplicates Z: 21 31.969 1.958 0.986 0.907 1.000 0.800 CB 1.306 21 residues pruned to eliminate duplicates Z: 95 55.509 2.198 1.032 0.537 0.872 0.638 CB 1.417 95 residues pruned to eliminate duplicates Z: 11 20.860 2.090 0.405 0.920 1.000 0.800 CB 1.582 11 residues pruned to eliminate duplicates Z: 10 31.977 2.298 1.141 0.903 1.000 0.778 CB 1.544 10 residues pruned to eliminate duplicates Z: 10 9.336 2.075 0.484 0.330 0.778 0.556 N 1.567 Z: 37 16.750 1.960 0.536 0.447 0.750 0.528 CB 1.306 37 residues pruned to eliminate duplicates Z: 74 48.726 2.211 0.844 0.595 0.863 0.575 CB 1.481 74 residues pruned to eliminate duplicates Z: 17 20.687 2.188 0.734 0.517 0.812 0.562 CB 1.649 17 residues pruned to eliminate duplicates Z: 78 47.253 2.175 0.822 0.572 0.883 0.662 CB 1.435 78 residues pruned to eliminate duplicates Z: 7 11.374 2.030 0.998 0.561 1.000 0.667 CB 1.079 Z: 40 48.690 2.337 1.240 0.534 0.949 0.641 CB 1.518 40 residues pruned to eliminate duplicates Z: 11 33.498 2.136 1.346 0.846 1.000 0.700 CA 1.571 11 residues pruned to eliminate duplicates Z: 10 26.308 2.283 0.892 0.869 1.000 0.667 CB 1.483 10 residues pruned to eliminate duplicates Z: 94 57.488 2.241 0.912 0.573 0.914 0.645 CB 1.418 134 residues pruned to eliminate duplicates Z: 82 53.786 2.218 0.923 0.555 0.889 0.630 CB 1.494 82 residues pruned to eliminate duplicates Z: 55 46.607 2.258 0.898 0.581 0.926 0.685 CB 1.478 55 residues pruned to eliminate duplicates Z: 10 22.666 2.128 0.646 0.865 1.000 1.000 CA 1.580 10 residues pruned to eliminate duplicates Z: 20 19.448 2.135 0.726 0.443 0.842 0.632 CB 1.524 Z: 13 20.685 2.081 0.756 0.624 0.917 0.750 CB 1.586 Z: 49 48.091 2.294 1.011 0.529 0.938 0.688 CB 1.560 49 residues pruned to eliminate duplicates Z: 22 28.358 2.023 0.733 0.862 1.000 0.810 CB 1.296 Z: 82 50.535 2.247 0.784 0.566 0.877 0.605 CB 1.499 102 residues pruned to eliminate duplicates Z: 9 20.084 2.261 0.582 0.891 1.000 0.875 CB 1.427 9 residues pruned to eliminate duplicates Z: 35 30.325 2.105 0.612 0.631 0.853 0.618 CB 1.589 35 residues pruned to eliminate duplicates Z: 21 26.755 2.114 0.640 0.871 0.950 0.800 CB 1.324 21 residues pruned to eliminate duplicates Z: 12 22.175 1.973 1.054 0.819 1.000 0.727 CB 1.251 12 residues pruned to eliminate duplicates Z: 79 63.923 2.262 1.000 0.598 0.923 0.654 CB 1.579 79 residues pruned to eliminate duplicates Z: 21 36.954 2.131 1.103 0.884 1.000 0.600 CB 1.332 22 residues pruned to eliminate duplicates Z: 21 29.950 1.977 0.836 0.917 1.000 0.600 CB 1.303 21 residues pruned to eliminate duplicates Z: 67 47.037 2.177 0.889 0.577 0.879 0.621 CB 1.488 67 residues pruned to eliminate duplicates Z: 40 44.928 2.218 1.083 0.704 0.923 0.744 CB 1.402 21 residues pruned to eliminate duplicates Z: 21 29.109 2.125 0.708 0.871 1.000 0.900 CB 1.308 21 residues pruned to eliminate duplicates Z: 8 11.622 1.908 1.430 0.673 0.857 0.857 CB 0.942 Z: 39 45.022 2.337 0.933 0.552 0.947 0.658 CB 1.622 39 residues pruned to eliminate duplicates Z: 13 20.521 1.972 0.515 0.914 1.000 0.917 CB 1.402 13 residues pruned to eliminate duplicates Z: 13 19.594 1.930 0.324 0.890 1.000 0.917 CB 1.592 13 residues pruned to eliminate duplicates Z: 21 29.941 1.968 1.097 0.911 0.900 0.500 CB 1.277 21 residues pruned to eliminate duplicates Z: 46 30.732 2.075 0.825 0.536 0.844 0.556 CB 1.382 46 residues pruned to eliminate duplicates Z: 13 18.548 2.021 0.435 0.846 0.917 0.750 CB 1.497 13 residues pruned to eliminate duplicates Z: 10 24.121 2.144 1.195 0.828 1.000 0.556 CB 1.287 10 residues pruned to eliminate duplicates Z: 40 42.769 2.235 0.940 0.678 0.949 0.769 CB 1.413 40 residues pruned to eliminate duplicates Z: 73 48.274 2.216 0.766 0.561 0.903 0.625 CB 1.518 73 residues pruned to eliminate duplicates Z: 10 25.894 2.235 0.881 0.905 1.000 0.889 CB 1.462 10 residues pruned to eliminate duplicates Z: 12 20.317 2.079 0.285 0.917 1.000 0.636 CB 1.619 12 residues pruned to eliminate duplicates Z: 33 36.163 1.980 1.126 0.769 0.906 0.656 CB 1.321 33 residues pruned to eliminate duplicates Z: 17 17.516 2.003 0.818 0.484 0.938 0.562 CB 1.304 Z: 30 38.206 2.318 1.152 0.509 0.897 0.621 CB 1.572 30 residues pruned to eliminate duplicates Z: 10 21.648 2.124 0.660 0.826 1.000 0.778 CA 1.543 10 residues pruned to eliminate duplicates Z: 13 13.849 2.063 0.782 0.542 0.750 0.583 CB 1.391 13 residues pruned to eliminate duplicates 7 1.656 1.615 -0.135 0.338 0.667 0.333 CB 0.866 ? Z: 13 22.429 2.029 0.985 0.607 1.000 0.750 CB 1.452 13 residues pruned to eliminate duplicates Z: 14 22.389 1.978 1.133 0.471 1.000 0.538 CB 1.516 21 residues pruned to eliminate duplicates Z: 14 39.268 2.325 1.088 0.952 1.000 1.000 CB 1.546 14 residues pruned to eliminate duplicates Z: 22 29.680 2.014 0.779 0.866 0.952 0.524 CB 1.389 22 residues pruned to eliminate duplicates Z: 42 35.909 2.220 0.927 0.498 0.902 0.585 CB 1.456 42 residues pruned to eliminate duplicates Z: 18 22.814 2.028 0.694 0.828 0.882 0.647 CB 1.374 Z: 21 26.311 1.957 0.747 0.890 0.950 0.700 CB 1.303 21 residues pruned to eliminate duplicates Z: 49 33.558 2.084 0.891 0.487 0.854 0.625 CB 1.457 49 residues pruned to eliminate duplicates Z: 96 62.118 2.264 0.980 0.526 0.905 0.642 CB 1.530 96 residues pruned to eliminate duplicates Z: 51 37.940 2.122 0.871 0.576 0.900 0.600 CB 1.396 32 residues pruned to eliminate duplicates Z: 21 32.697 1.974 1.008 0.917 1.000 0.850 CB 1.301 21 residues pruned to eliminate duplicates Z: 14 16.064 1.700 0.464 0.904 1.000 0.615 CA 1.276 14 residues pruned to eliminate duplicates Z: 14 11.780 1.989 0.907 0.383 0.923 0.615 CB 1.057 27 residues pruned to eliminate duplicates Z: 112 66.076 2.163 1.051 0.602 0.892 0.703 CB 1.438 167 residues pruned to eliminate duplicates Z: 20 25.152 1.955 0.605 0.905 1.000 0.842 CB 1.309 20 residues pruned to eliminate duplicates Z: 31 40.267 2.055 1.059 0.815 0.967 0.667 CB 1.367 31 residues pruned to eliminate duplicates Z: 22 25.931 1.871 0.895 0.912 0.952 0.714 CB 1.187 22 residues pruned to eliminate duplicates Z: 8 10.272 1.683 0.720 0.659 0.857 0.714 CB 1.349 Z: 16 20.148 2.032 0.988 0.484 0.933 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 67 45.209 2.143 0.951 0.563 0.909 0.621 CB 1.378 67 residues pruned to eliminate duplicates Z: 8 8.001 1.595 0.603 0.483 0.857 0.571 CA 1.404 Z: 16 8.852 1.868 0.313 0.448 0.800 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 12 23.074 2.056 0.525 0.905 1.000 0.727 CB 1.580 12 residues pruned to eliminate duplicates Z: 10 7.337 1.676 0.676 0.364 0.778 0.556 CA 1.296 8 residues pruned to eliminate duplicates Z: 7 13.854 1.895 1.074 0.445 1.000 0.500 CB 1.522 7 residues pruned to eliminate duplicates Z: 16 11.569 1.689 0.658 0.659 0.933 0.733 CB 0.986 8 residues pruned to eliminate duplicates Z: 9 6.984 1.537 0.722 0.577 0.750 0.625 N 1.155 9 residues pruned to eliminate duplicates Z: 11 12.306 1.965 0.936 0.412 0.900 0.500 CB 1.246 Z: 26 28.111 2.092 1.135 0.503 0.800 0.560 CB 1.568 26 residues pruned to eliminate duplicates Z: 21 27.070 1.932 0.845 0.901 1.000 0.750 CB 1.212 21 residues pruned to eliminate duplicates Z: 82 49.029 2.179 0.983 0.541 0.889 0.605 CB 1.363 93 residues pruned to eliminate duplicates Z: 10 5.343 1.544 0.512 0.276 0.889 0.444 CB 1.106 10 residues pruned to eliminate duplicates Z: 65 45.117 2.179 0.940 0.602 0.906 0.625 CB 1.337 65 residues pruned to eliminate duplicates Z: 18 19.247 2.108 1.185 0.522 0.765 0.471 CB 1.296 18 residues pruned to eliminate duplicates Z: 7 13.105 2.003 0.888 0.771 0.833 0.333 CA 1.336 Z: 7 5.579 1.481 0.809 0.552 0.667 0.667 CA 1.213 7 residues pruned to eliminate duplicates Z: 6 9.697 1.663 0.803 0.834 1.000 1.000 CA 1.085 6 residues pruned to eliminate duplicates Z: 64 60.302 2.316 1.210 0.566 0.905 0.635 CB 1.539 64 residues pruned to eliminate duplicates Z: 40 29.885 2.094 0.760 0.511 0.872 0.641 CB 1.474 40 residues pruned to eliminate duplicates Z: 9 11.733 1.740 0.610 0.749 1.000 0.375 CB 1.186 9 residues pruned to eliminate duplicates Z: 43 30.411 1.970 0.824 0.538 0.905 0.595 CB 1.391 7 residues pruned to eliminate duplicates Z: 14 15.627 1.707 0.424 0.896 1.000 0.846 CA 1.278 14 residues pruned to eliminate duplicates Z: 11 14.570 2.003 0.119 0.924 1.000 0.800 CB 1.443 11 residues pruned to eliminate duplicates Z: 8 14.992 1.770 1.216 0.883 0.857 0.857 CA 1.219 8 residues pruned to eliminate duplicates Z: 7 5.982 1.668 0.420 0.815 0.833 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 83 53.523 2.210 0.901 0.567 0.890 0.646 CB 1.481 126 residues pruned to eliminate duplicates Z: 128 66.436 2.143 1.014 0.587 0.890 0.622 CB 1.412 128 residues pruned to eliminate duplicates Z: 28 25.772 2.160 0.951 0.503 0.852 0.667 CB 1.378 28 residues pruned to eliminate duplicates Z: 38 22.923 2.019 0.561 0.589 0.865 0.595 CB 1.269 Z: 13 15.992 1.827 0.304 0.935 1.000 0.750 CA 1.351 13 residues pruned to eliminate duplicates Z: 13 17.824 2.077 1.236 0.547 0.750 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 12 14.801 1.897 0.129 0.913 1.000 1.000 CA 1.476 12 residues pruned to eliminate duplicates Z: 8 14.664 1.976 0.880 0.770 0.857 0.429 CB 1.371 8 residues pruned to eliminate duplicates Z: 9 11.516 1.823 0.493 0.775 0.875 0.375 CA 1.340 12 residues pruned to eliminate duplicates Z: 8 9.383 1.639 0.955 0.454 0.857 0.714 CB 1.353 9 residues pruned to eliminate duplicates Z: 42 38.599 2.102 0.962 0.661 0.902 0.561 CB 1.395 42 residues pruned to eliminate duplicates Z: 7 9.601 1.993 0.647 0.770 0.667 0.500 CB 1.410 7 residues pruned to eliminate duplicates Z: 15 31.415 2.258 0.790 0.895 1.000 0.929 CB 1.489 15 residues pruned to eliminate duplicates Z: 11 6.643 1.751 0.763 0.473 0.800 0.400 CB 0.874 Z: 15 13.223 2.058 0.797 0.379 0.786 0.571 CB 1.383 15 residues pruned to eliminate duplicates Z: 9 8.942 1.687 0.634 0.668 0.875 0.875 CB 1.122 9 residues pruned to eliminate duplicates Z: 21 20.090 2.004 1.215 0.399 0.900 0.700 CB 1.251 21 residues pruned to eliminate duplicates Z: 21 25.335 2.149 0.736 0.591 0.850 0.750 CB 1.636 21 residues pruned to eliminate duplicates Z: 27 20.314 1.969 0.448 0.640 0.885 0.654 CB 1.386 26 residues pruned to eliminate duplicates Z: 21 27.943 1.972 0.719 0.909 1.000 0.850 CB 1.308 21 residues pruned to eliminate duplicates Z: 11 18.745 2.009 0.706 0.622 1.000 0.900 CB 1.541 11 residues pruned to eliminate duplicates Z: 6 6.291 1.766 -0.032 0.739 1.000 0.600 CB 1.328 Z: 85 50.904 2.220 0.901 0.549 0.869 0.643 CB 1.444 121 residues pruned to eliminate duplicates Z: 39 39.883 2.266 0.991 0.524 0.895 0.579 CB 1.565 39 residues pruned to eliminate duplicates Z: 19 31.460 2.011 1.051 0.936 0.944 0.556 CB 1.326 19 residues pruned to eliminate duplicates Z: 85 64.181 2.266 1.066 0.588 0.905 0.667 CB 1.519 85 residues pruned to eliminate duplicates Z: 11 23.492 1.973 1.315 0.526 1.000 0.800 CA 1.585 11 residues pruned to eliminate duplicates Z: 19 26.344 2.254 0.909 0.467 0.889 0.722 CB 1.679 19 residues pruned to eliminate duplicates Z: 13 11.410 1.989 0.659 0.444 0.833 0.750 CA 1.269 13 residues pruned to eliminate duplicates Z: 8 8.093 1.706 0.848 0.686 0.714 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 25 31.011 2.192 1.251 0.500 0.875 0.583 CB 1.467 25 residues pruned to eliminate duplicates Z: 12 21.483 2.068 0.472 0.933 1.000 0.818 CB 1.484 12 residues pruned to eliminate duplicates Z: 13 16.683 1.769 0.563 0.886 1.000 0.833 CA 1.257 Z: 12 17.386 1.878 0.402 0.877 1.000 0.818 CB 1.445 13 residues pruned to eliminate duplicates Z: 62 50.616 2.266 1.100 0.526 0.902 0.689 CB 1.472 62 residues pruned to eliminate duplicates Z: 12 17.731 1.905 0.411 0.875 1.000 0.909 CA 1.446 11 residues pruned to eliminate duplicates Z: 24 32.439 2.243 0.963 0.489 0.957 0.565 CB 1.624 64 residues pruned to eliminate duplicates Z: 20 29.704 2.118 0.794 0.885 1.000 0.842 CB 1.295 Z: 7 8.613 1.757 0.641 0.554 0.833 0.833 CA 1.387 7 residues pruned to eliminate duplicates Z: 18 26.260 2.064 0.864 0.797 1.000 0.824 CB 1.277 18 residues pruned to eliminate duplicates Z: 79 57.049 2.169 1.099 0.637 0.897 0.654 CB 1.390 79 residues pruned to eliminate duplicates Z: 14 16.162 1.737 0.545 0.868 1.000 0.462 CB 1.221 13 residues pruned to eliminate duplicates Z: 19 18.465 2.090 0.691 0.507 0.833 0.556 CB 1.466 19 residues pruned to eliminate duplicates Z: 15 19.211 1.983 0.517 0.802 0.929 0.643 CB 1.412 15 residues pruned to eliminate duplicates Z: 11 6.348 1.807 0.805 0.313 0.600 0.600 CB 1.262 Z: 13 6.870 1.863 0.745 0.342 0.667 0.333 CB 1.087 13 residues pruned to eliminate duplicates Z: 31 38.126 2.163 1.010 0.766 0.933 0.700 CB 1.355 20 residues pruned to eliminate duplicates Z: 21 26.366 1.961 0.642 0.907 1.000 0.900 CB 1.302 21 residues pruned to eliminate duplicates Z: 6 2.660 1.653 -0.052 0.695 1.000 0.600 CB 0.636 Z: 14 14.589 1.735 0.355 0.870 0.923 0.846 CA 1.361 14 residues pruned to eliminate duplicates Z: 12 14.541 1.911 0.994 0.423 0.909 0.818 CB 1.371 Z: 50 43.973 2.207 1.133 0.519 0.918 0.612 CB 1.426 50 residues pruned to eliminate duplicates Z: 34 25.754 2.128 0.577 0.563 0.848 0.636 CB 1.481 34 residues pruned to eliminate duplicates Z: 7 4.619 1.746 -0.006 0.812 0.833 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 18 14.228 2.095 0.853 0.482 0.824 0.647 CB 1.099 18 residues pruned to eliminate duplicates Z: 21 27.671 2.051 0.845 0.880 1.000 0.800 CB 1.185 21 residues pruned to eliminate duplicates Z: 7 8.194 1.648 0.591 0.587 0.833 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 19 15.410 1.859 0.316 0.830 0.833 0.722 CB 1.340 19 residues pruned to eliminate duplicates Z: 8 23.607 2.216 1.032 0.856 0.857 0.571 CB 1.705 8 residues pruned to eliminate duplicates Z: 70 42.400 2.141 0.875 0.553 0.841 0.594 CB 1.436 84 residues pruned to eliminate duplicates Z: 92 55.303 2.205 0.937 0.566 0.890 0.582 CB 1.431 123 residues pruned to eliminate duplicates Z: 52 38.256 2.055 0.957 0.575 0.941 0.667 CB 1.316 23 residues pruned to eliminate duplicates Z: 26 23.479 2.127 0.927 0.515 0.760 0.600 CB 1.485 26 residues pruned to eliminate duplicates Z: 6 7.615 1.746 0.180 0.836 1.000 0.800 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 6.623 1.639 0.069 0.806 1.000 0.333 CB 1.182 7 residues pruned to eliminate duplicates Z: 31 43.074 2.034 1.161 0.821 0.967 0.533 CB 1.401 31 residues pruned to eliminate duplicates Z: 6 7.043 1.680 0.190 0.820 1.000 0.400 CA 1.194 6 residues pruned to eliminate duplicates Z: 14 12.157 1.753 0.923 0.460 0.769 0.692 CB 1.354 17 residues pruned to eliminate duplicates Z: 27 15.562 1.940 0.950 0.379 0.808 0.462 CB 1.136 27 residues pruned to eliminate duplicates Z: 8 3.919 1.559 0.568 0.214 0.714 0.429 N 1.189 Z: 6 9.869 1.914 0.792 0.643 1.000 0.800 CB 1.126 6 residues pruned to eliminate duplicates Z: 8 10.065 1.749 0.669 0.550 0.857 0.714 CA 1.449 8 residues pruned to eliminate duplicates Z: 67 44.476 2.165 0.908 0.579 0.864 0.576 CB 1.423 119 residues pruned to eliminate duplicates Z: 16 12.796 2.100 0.479 0.534 0.800 0.533 CB 1.285 16 residues pruned to eliminate duplicates Z: 8 4.932 1.564 0.478 0.379 0.857 0.714 CA 1.070 8 residues pruned to eliminate duplicates Z: 14 17.453 2.005 1.042 0.514 0.846 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 13 10.462 1.679 0.734 0.502 0.750 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 9 4.122 1.715 0.455 0.255 0.750 0.250 CB 1.032 9 residues pruned to eliminate duplicates Z: 64 58.347 2.310 1.187 0.536 0.921 0.651 CB 1.526 64 residues pruned to eliminate duplicates Z: 17 14.516 1.808 0.342 0.823 1.000 0.812 CB 1.131 17 residues pruned to eliminate duplicates Z: 7 13.009 1.917 1.201 0.864 0.833 0.333 CB 1.108 Z: 31 27.522 1.940 0.937 0.776 0.900 0.667 CB 1.164 31 residues pruned to eliminate duplicates Z: 6 3.386 1.722 0.044 0.465 0.800 0.400 CB 1.091 Z: 42 32.289 2.086 0.926 0.491 0.902 0.634 CB 1.403 42 residues pruned to eliminate duplicates Z: 70 48.607 2.218 0.901 0.535 0.899 0.638 CB 1.492 70 residues pruned to eliminate duplicates Z: 6 3.336 1.629 0.102 0.654 0.800 0.600 O 0.900 Z: 30 44.608 2.196 1.155 0.804 0.966 0.724 CB 1.390 Z: 42 43.709 2.258 1.213 0.523 0.927 0.634 CB 1.440 42 residues pruned to eliminate duplicates Z: 6 4.828 1.637 -0.128 0.777 1.000 1.000 CB 1.185 Z: 18 17.524 2.001 0.758 0.445 0.941 0.471 CB 1.359 Z: 8 11.282 1.742 0.777 0.575 0.857 0.857 CA 1.495 8 residues pruned to eliminate duplicates 6 1.396 1.761 -0.200 0.106 0.600 0.600 CB 1.220 ? Z: 18 27.006 2.047 0.745 0.950 0.941 0.882 CB 1.343 18 residues pruned to eliminate duplicates Z: 27 22.483 2.042 0.990 0.394 0.846 0.615 CB 1.433 27 residues pruned to eliminate duplicates Z: 62 38.433 2.197 0.588 0.574 0.885 0.607 CB 1.484 62 residues pruned to eliminate duplicates Z: 36 25.661 2.093 0.615 0.602 0.829 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 7 4.314 1.594 0.720 0.460 0.667 0.667 CB 1.004 Z: 22 29.115 2.257 1.058 0.512 0.857 0.571 CB 1.576 33 residues pruned to eliminate duplicates Z: 7 3.801 1.495 -0.054 0.608 0.833 0.833 O 1.189 7 residues pruned to eliminate duplicates Z: 21 32.532 2.101 0.920 0.844 1.000 0.850 CB 1.342 21 residues pruned to eliminate duplicates Z: 47 40.334 2.066 0.901 0.666 0.935 0.609 CB 1.389 47 residues pruned to eliminate duplicates Z: 9 7.738 1.684 0.716 0.480 0.750 0.625 CA 1.287 9 residues pruned to eliminate duplicates Z: 11 21.000 2.133 1.035 0.888 0.900 0.700 CB 1.225 11 residues pruned to eliminate duplicates Z: 10 8.085 1.712 1.070 0.520 0.778 0.556 CB 0.958 Z: 22 34.172 2.222 1.144 0.573 0.952 0.667 CB 1.531 22 residues pruned to eliminate duplicates 7 0.498 1.541 0.240 0.477 0.833 0.667 CB 0.131 ? Z: 15 8.309 1.574 0.771 0.506 1.000 0.571 CB 0.792 10 residues pruned to eliminate duplicates Z: 22 26.962 1.989 1.003 0.884 0.857 0.571 CB 1.245 22 residues pruned to eliminate duplicates Z: 11 15.994 2.093 0.371 0.917 0.900 0.900 CB 1.382 11 residues pruned to eliminate duplicates Z: 10 4.992 1.743 0.399 0.248 0.889 0.667 CB 1.027 Z: 7 3.853 1.368 -0.036 0.644 1.000 0.667 CA 1.042 Z: 12 4.796 1.597 0.415 0.299 0.727 0.364 CB 1.101 Z: 18 21.996 2.152 1.068 0.536 0.824 0.647 CB 1.405 18 residues pruned to eliminate duplicates Z: 9 9.777 1.954 0.372 0.686 0.875 0.750 CA 1.243 9 residues pruned to eliminate duplicates Z: 21 25.345 1.930 0.587 0.925 1.000 0.900 CB 1.298 21 residues pruned to eliminate duplicates Z: 16 25.118 2.329 1.065 0.548 0.800 0.667 CB 1.609 Z: 52 47.011 2.249 0.894 0.662 0.922 0.706 CB 1.443 98 residues pruned to eliminate duplicates Z: 7 4.696 1.371 0.561 0.658 0.833 0.667 CB 0.928 7 residues pruned to eliminate duplicates Z: 57 42.428 2.166 1.082 0.512 0.839 0.696 CB 1.480 107 residues pruned to eliminate duplicates Z: 6 3.054 1.892 -0.113 0.443 0.600 0.400 CB 1.438 Z: 53 30.743 2.083 0.838 0.456 0.827 0.635 CB 1.408 53 residues pruned to eliminate duplicates Z: 10 3.096 1.738 1.020 0.401 0.778 0.556 CB 0.419 Z: 19 13.681 2.003 0.680 0.391 0.778 0.389 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 20.860 2.203 0.960 0.501 0.789 0.579 CB 1.402 Z: 10 4.909 1.553 0.458 0.433 0.778 0.556 CB 0.996 212 residues left after pruning, divided into chains as follows: A: 164 B: 16 C: 6 D: 7 E: 19 CC for partial structure against native data = 31.88 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.625, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.742, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.758, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.777, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.783, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.787, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1621 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 40.164 2.284 1.357 0.769 0.909 0.636 CB 1.379 B: 40 39.634 2.230 0.875 0.510 0.923 0.615 CB 1.628 C: 12 27.016 2.353 1.417 0.386 0.818 0.545 CB 1.974 12 residues pruned to eliminate duplicates D: 9 30.042 2.405 0.845 0.880 1.000 0.625 CB 1.734 E: 31 35.656 2.114 0.932 0.782 0.900 0.633 CB 1.381 F: 41 31.883 2.180 0.872 0.440 0.800 0.550 CB 1.642 41 residues pruned to eliminate duplicates G: 40 42.031 2.287 1.027 0.559 0.846 0.667 CB 1.620 9 residues pruned to eliminate duplicates H: 33 35.315 2.266 0.761 0.619 0.938 0.750 CB 1.491 23 residues pruned to eliminate duplicates I: 11 23.344 2.097 1.074 0.895 0.900 0.500 CB 1.352 11 residues pruned to eliminate duplicates J: 31 37.968 2.115 0.938 0.815 0.933 0.600 CB 1.378 32 residues pruned to eliminate duplicates K: 86 54.669 2.295 0.761 0.535 0.894 0.612 CB 1.586 40 residues pruned to eliminate duplicates L: 19 20.917 2.189 1.116 0.331 0.833 0.500 CB 1.536 19 residues pruned to eliminate duplicates M: 68 58.283 2.364 0.876 0.608 0.925 0.567 CB 1.566 62 residues pruned to eliminate duplicates N: 43 40.356 2.287 1.006 0.545 0.833 0.571 CB 1.559 43 residues pruned to eliminate duplicates O: 14 8.288 1.795 0.659 0.327 0.846 0.385 CB 1.103 14 residues pruned to eliminate duplicates P: 42 33.389 2.230 0.778 0.478 0.829 0.634 CB 1.622 42 residues pruned to eliminate duplicates Q: 12 18.705 2.078 0.590 0.832 1.000 0.818 CB 1.282 12 residues pruned to eliminate duplicates R: 40 34.355 2.218 0.693 0.476 0.949 0.564 CB 1.582 40 residues pruned to eliminate duplicates S: 12 17.642 2.205 0.864 0.424 0.818 0.727 CB 1.711 T: 30 50.158 2.486 1.205 0.536 0.966 0.621 CB 1.698 30 residues pruned to eliminate duplicates U: 21 24.416 2.239 0.258 0.662 1.000 0.750 CB 1.669 21 residues pruned to eliminate duplicates V: 23 17.241 2.182 0.581 0.419 0.818 0.409 CB 1.418 13 residues pruned to eliminate duplicates W: 21 32.078 2.022 0.810 0.917 1.000 0.800 CB 1.383 21 residues pruned to eliminate duplicates X: 23 35.058 2.202 1.080 0.793 0.955 0.682 CB 1.322 23 residues pruned to eliminate duplicates Y: 22 30.013 1.908 0.766 0.905 1.000 0.762 CB 1.383 22 residues pruned to eliminate duplicates Z: 30 41.462 2.120 0.993 0.824 0.966 0.586 CB 1.425 30 residues pruned to eliminate duplicates Z: 25 17.056 2.016 0.716 0.381 0.750 0.333 CB 1.523 26 residues pruned to eliminate duplicates Z: 21 30.739 2.018 0.814 0.914 1.000 0.700 CB 1.328 21 residues pruned to eliminate duplicates Z: 63 45.932 2.321 0.674 0.558 0.887 0.597 CB 1.600 63 residues pruned to eliminate duplicates Z: 11 24.911 2.292 0.910 0.825 1.000 0.800 CB 1.358 11 residues pruned to eliminate duplicates Z: 30 42.208 2.419 0.995 0.552 0.897 0.483 CB 1.722 30 residues pruned to eliminate duplicates Z: 6 12.577 1.848 0.736 0.809 1.000 0.800 CA 1.339 6 residues pruned to eliminate duplicates Z: 82 54.843 2.285 0.820 0.556 0.889 0.630 CB 1.562 82 residues pruned to eliminate duplicates Z: 40 35.656 2.138 0.919 0.693 0.949 0.821 CB 1.230 33 residues pruned to eliminate duplicates Z: 44 33.211 2.172 0.909 0.436 0.907 0.465 CB 1.439 66 residues pruned to eliminate duplicates Z: 10 25.863 2.229 0.771 0.858 1.000 1.000 CB 1.608 10 residues pruned to eliminate duplicates Z: 13 10.701 1.995 0.901 0.402 0.667 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 12 19.412 2.164 0.118 0.934 1.000 0.909 CA 1.688 12 residues pruned to eliminate duplicates Z: 13 24.472 2.103 0.418 0.912 1.000 1.000 CA 1.677 13 residues pruned to eliminate duplicates Z: 10 19.449 2.199 0.618 0.894 1.000 0.778 CB 1.307 10 residues pruned to eliminate duplicates Z: 11 22.732 2.248 0.670 0.891 1.000 0.700 CB 1.376 11 residues pruned to eliminate duplicates Z: 22 28.307 2.263 0.378 0.698 0.952 0.714 CB 1.736 22 residues pruned to eliminate duplicates Z: 26 33.218 2.156 1.211 0.749 0.920 0.720 CB 1.213 26 residues pruned to eliminate duplicates Z: 8 8.710 2.020 0.793 0.610 0.857 0.571 CB 0.955 8 residues pruned to eliminate duplicates Z: 32 36.564 2.278 0.830 0.654 0.903 0.677 CB 1.512 32 residues pruned to eliminate duplicates Z: 67 51.720 2.398 0.762 0.519 0.909 0.606 CB 1.627 67 residues pruned to eliminate duplicates Z: 11 18.652 2.132 0.147 0.891 1.000 0.800 CA 1.734 11 residues pruned to eliminate duplicates Z: 82 52.522 2.185 0.864 0.580 0.914 0.642 CB 1.452 40 residues pruned to eliminate duplicates Z: 114 58.294 2.142 0.816 0.609 0.912 0.584 CB 1.395 114 residues pruned to eliminate duplicates Z: 18 22.520 2.240 0.710 0.483 0.882 0.529 CA 1.644 18 residues pruned to eliminate duplicates Z: 39 42.774 2.289 1.058 0.551 0.921 0.605 CB 1.522 39 residues pruned to eliminate duplicates Z: 11 21.569 2.052 0.838 0.885 1.000 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 14 15.120 1.906 0.151 0.851 1.000 0.846 CA 1.415 14 residues pruned to eliminate duplicates Z: 13 22.001 2.077 0.443 0.924 0.917 0.833 CA 1.622 13 residues pruned to eliminate duplicates Z: 14 28.741 2.190 1.062 0.952 1.000 0.923 CB 1.215 21 residues pruned to eliminate duplicates Z: 16 29.068 1.979 1.110 0.847 1.000 0.867 CB 1.334 15 residues pruned to eliminate duplicates Z: 8 17.668 2.036 1.176 0.710 0.857 0.714 CB 1.454 8 residues pruned to eliminate duplicates Z: 9 7.220 1.656 0.896 0.513 0.875 0.500 CB 0.917 9 residues pruned to eliminate duplicates Z: 21 29.599 2.020 0.830 0.922 0.950 0.700 CB 1.326 21 residues pruned to eliminate duplicates Z: 17 21.532 2.093 0.903 0.441 0.938 0.438 CB 1.532 17 residues pruned to eliminate duplicates Z: 57 52.157 2.401 1.004 0.517 0.911 0.643 CB 1.563 57 residues pruned to eliminate duplicates Z: 6 6.626 1.741 0.948 0.595 0.800 0.600 CB 0.998 Z: 41 39.273 2.137 0.922 0.708 0.925 0.600 CB 1.353 41 residues pruned to eliminate duplicates Z: 20 27.580 2.018 0.720 0.879 0.947 0.579 CB 1.395 20 residues pruned to eliminate duplicates Z: 11 19.572 2.064 0.733 0.863 0.900 0.800 CA 1.410 11 residues pruned to eliminate duplicates Z: 62 52.344 2.421 0.767 0.539 0.902 0.590 CB 1.672 62 residues pruned to eliminate duplicates Z: 75 45.093 2.138 0.729 0.588 0.946 0.676 CB 1.378 75 residues pruned to eliminate duplicates Z: 9 10.949 1.791 0.567 0.578 0.875 0.625 C 1.463 Z: 10 29.661 2.289 0.930 0.917 1.000 0.889 CB 1.579 10 residues pruned to eliminate duplicates Z: 12 20.437 2.114 0.293 0.881 1.000 0.818 CA 1.632 12 residues pruned to eliminate duplicates Z: 6 5.607 2.107 -0.252 0.666 0.800 0.600 CB 1.706 Z: 56 46.150 2.248 0.857 0.527 0.964 0.618 CB 1.506 56 residues pruned to eliminate duplicates Z: 14 28.582 2.186 0.959 0.932 1.000 0.923 CB 1.292 14 residues pruned to eliminate duplicates Z: 12 27.578 2.119 1.127 0.836 1.000 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 13 11.029 1.985 0.907 0.440 0.750 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 21 32.903 2.029 0.924 0.920 1.000 0.750 CB 1.327 21 residues pruned to eliminate duplicates Z: 13 15.369 2.240 0.985 0.434 0.750 0.500 CB 1.424 13 residues pruned to eliminate duplicates Z: 8 6.805 1.827 0.408 0.645 0.714 0.571 CA 1.222 8 residues pruned to eliminate duplicates Z: 22 27.418 1.996 0.793 0.873 0.952 0.667 CB 1.278 22 residues pruned to eliminate duplicates Z: 49 45.917 2.341 0.973 0.573 0.854 0.667 CB 1.566 51 residues pruned to eliminate duplicates Z: 8 6.785 1.682 0.262 0.436 1.000 0.857 CA 1.291 Z: 21 29.090 1.968 0.837 0.914 0.950 0.700 CB 1.339 21 residues pruned to eliminate duplicates Z: 51 39.171 2.318 0.977 0.474 0.860 0.540 CB 1.443 51 residues pruned to eliminate duplicates Z: 21 26.718 2.029 0.568 0.927 0.950 0.850 CB 1.385 21 residues pruned to eliminate duplicates Z: 20 20.142 2.221 1.085 0.295 0.789 0.526 CB 1.589 20 residues pruned to eliminate duplicates Z: 12 12.335 1.774 0.740 0.632 0.909 0.636 CB 1.171 9 residues pruned to eliminate duplicates Z: 13 12.563 2.054 0.589 0.484 0.917 0.417 CB 1.232 Z: 39 50.189 2.438 1.069 0.536 0.947 0.605 CB 1.645 39 residues pruned to eliminate duplicates Z: 14 9.210 1.737 0.399 0.395 0.769 0.615 CB 1.527 14 residues pruned to eliminate duplicates Z: 10 18.141 2.142 0.681 0.887 0.889 0.556 CA 1.362 10 residues pruned to eliminate duplicates Z: 11 11.927 2.154 0.639 0.398 0.800 0.700 CB 1.488 11 residues pruned to eliminate duplicates Z: 59 46.953 2.363 0.701 0.583 0.879 0.586 CB 1.611 59 residues pruned to eliminate duplicates Z: 100 61.561 2.311 0.839 0.520 0.889 0.596 CB 1.605 100 residues pruned to eliminate duplicates Z: 11 28.339 2.264 1.378 0.541 0.900 0.800 CA 1.777 11 residues pruned to eliminate duplicates Z: 11 13.867 1.853 0.784 0.466 1.000 0.600 CB 1.374 10 residues pruned to eliminate duplicates Z: 20 30.962 2.068 0.692 0.913 1.000 0.895 CB 1.437 20 residues pruned to eliminate duplicates Z: 9 21.493 2.058 0.705 0.899 1.000 0.750 CA 1.549 9 residues pruned to eliminate duplicates Z: 22 29.193 1.934 0.885 0.915 0.952 0.810 CB 1.296 22 residues pruned to eliminate duplicates Z: 105 49.665 2.107 0.920 0.523 0.865 0.577 CB 1.360 103 residues pruned to eliminate duplicates Z: 9 12.180 2.188 0.715 0.427 0.750 0.500 CB 1.650 9 residues pruned to eliminate duplicates Z: 8 13.820 2.039 0.649 0.719 0.857 0.857 CA 1.487 8 residues pruned to eliminate duplicates Z: 85 59.413 2.238 0.912 0.624 0.905 0.571 CB 1.490 85 residues pruned to eliminate duplicates Z: 83 48.749 2.165 0.815 0.549 0.890 0.573 CB 1.467 83 residues pruned to eliminate duplicates Z: 48 42.233 2.306 0.851 0.516 0.872 0.638 CB 1.629 48 residues pruned to eliminate duplicates Z: 22 28.272 2.256 0.972 0.536 0.857 0.619 CB 1.561 22 residues pruned to eliminate duplicates Z: 77 43.377 2.124 0.774 0.571 0.895 0.579 CB 1.379 77 residues pruned to eliminate duplicates Z: 20 20.439 1.924 0.705 0.882 1.000 0.895 CB 1.034 13 residues pruned to eliminate duplicates Z: 76 56.529 2.410 0.733 0.567 0.867 0.613 CB 1.690 76 residues pruned to eliminate duplicates Z: 7 4.787 1.790 0.484 0.853 0.833 0.667 CB 0.652 7 residues pruned to eliminate duplicates Z: 6 5.503 1.857 0.655 0.420 0.800 0.600 CB 1.088 Z: 12 16.891 2.096 0.785 0.590 0.909 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 12 22.091 2.159 0.308 0.931 1.000 0.818 CB 1.648 12 residues pruned to eliminate duplicates Z: 10 7.912 1.801 0.350 0.538 0.889 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 47 45.718 2.358 0.916 0.548 0.913 0.565 CB 1.558 47 residues pruned to eliminate duplicates Z: 82 46.151 2.179 0.764 0.544 0.877 0.642 CB 1.458 82 residues pruned to eliminate duplicates Z: 10 18.434 2.085 0.822 0.597 0.889 0.667 CA 1.659 10 residues pruned to eliminate duplicates Z: 34 24.026 1.924 0.597 0.633 0.879 0.636 CB 1.367 34 residues pruned to eliminate duplicates Z: 17 21.542 2.002 0.774 0.869 1.000 0.750 CB 1.108 17 residues pruned to eliminate duplicates Z: 16 21.042 1.976 1.203 0.552 0.867 0.533 CB 1.369 16 residues pruned to eliminate duplicates Z: 15 9.555 1.522 0.279 0.861 0.929 0.714 CB 1.037 15 residues pruned to eliminate duplicates Z: 66 38.342 2.086 0.789 0.567 0.877 0.600 CB 1.362 66 residues pruned to eliminate duplicates Z: 10 5.660 1.314 0.232 0.604 1.000 0.333 N 1.056 10 residues pruned to eliminate duplicates Z: 12 20.245 2.166 0.717 0.896 0.818 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 31 21.603 1.918 0.588 0.638 0.867 0.567 CB 1.313 31 residues pruned to eliminate duplicates Z: 28 19.457 1.806 0.506 0.678 0.963 0.630 CB 1.213 28 residues pruned to eliminate duplicates Z: 39 32.944 1.972 0.953 0.714 0.921 0.711 CB 1.241 39 residues pruned to eliminate duplicates Z: 108 62.858 2.265 0.760 0.605 0.916 0.636 CB 1.506 108 residues pruned to eliminate duplicates Z: 7 5.232 1.910 0.003 0.544 0.833 0.500 CB 1.281 Z: 9 9.458 1.720 0.436 0.700 0.875 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 39 38.615 2.283 0.941 0.502 0.895 0.632 CB 1.578 39 residues pruned to eliminate duplicates Z: 50 56.457 2.446 1.049 0.556 0.918 0.633 CB 1.659 50 residues pruned to eliminate duplicates Z: 14 20.500 2.305 0.667 0.538 0.923 0.692 CB 1.543 14 residues pruned to eliminate duplicates Z: 11 7.055 1.702 0.218 0.529 0.800 0.400 C 1.308 Z: 11 10.119 1.804 0.213 0.909 0.900 0.800 CB 1.154 11 residues pruned to eliminate duplicates Z: 6 10.134 1.814 0.796 0.876 1.000 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 75 41.516 2.128 0.773 0.558 0.865 0.554 CB 1.399 75 residues pruned to eliminate duplicates Z: 18 26.385 2.096 0.414 0.953 1.000 0.941 CA 1.486 18 residues pruned to eliminate duplicates Z: 21 42.174 2.300 1.362 0.828 0.950 0.850 CB 1.376 21 residues pruned to eliminate duplicates Z: 10 26.710 2.181 1.371 0.558 0.889 0.778 CA 1.832 10 residues pruned to eliminate duplicates Z: 8 6.330 1.619 0.348 0.488 0.857 0.571 CA 1.295 8 residues pruned to eliminate duplicates Z: 40 32.719 2.054 0.930 0.701 0.897 0.744 CB 1.226 40 residues pruned to eliminate duplicates Z: 17 8.100 1.780 0.460 0.447 0.812 0.438 CB 1.013 11 residues pruned to eliminate duplicates Z: 7 9.485 1.625 1.087 0.856 0.833 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 19 23.685 1.911 1.071 0.847 1.000 0.722 CB 1.047 19 residues pruned to eliminate duplicates Z: 22 13.985 1.842 0.681 0.354 0.952 0.476 CB 1.211 19 residues pruned to eliminate duplicates Z: 11 26.131 2.021 1.096 0.784 1.000 0.500 CA 1.519 11 residues pruned to eliminate duplicates Z: 21 23.304 2.162 1.194 0.436 0.900 0.600 CB 1.304 21 residues pruned to eliminate duplicates Z: 14 16.936 2.028 0.927 0.524 0.846 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 6 5.938 1.800 0.363 0.773 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 39 51.794 2.372 1.080 0.560 0.974 0.605 CB 1.650 39 residues pruned to eliminate duplicates Z: 28 17.879 1.858 0.515 0.619 0.926 0.519 CB 1.180 28 residues pruned to eliminate duplicates Z: 37 37.905 2.287 0.992 0.480 0.917 0.583 CB 1.543 37 residues pruned to eliminate duplicates Z: 12 15.128 2.047 0.149 0.891 1.000 0.545 CB 1.394 12 residues pruned to eliminate duplicates Z: 39 44.348 2.278 1.011 0.577 0.921 0.658 CB 1.583 39 residues pruned to eliminate duplicates Z: 6 5.305 1.772 0.953 0.429 0.800 0.800 CB 0.922 Z: 32 22.906 1.958 0.419 0.616 0.871 0.645 CB 1.524 32 residues pruned to eliminate duplicates Z: 21 29.459 2.014 0.662 0.914 1.000 0.850 CB 1.392 21 residues pruned to eliminate duplicates Z: 10 14.669 2.069 0.887 0.493 0.889 0.778 CA 1.419 10 residues pruned to eliminate duplicates Z: 6 2.503 1.858 0.895 0.808 1.000 1.000 CB 0.243 3 residues pruned to eliminate duplicates Z: 11 32.109 2.213 1.001 0.922 1.000 0.900 CA 1.613 11 residues pruned to eliminate duplicates Z: 22 26.181 2.065 0.752 0.547 0.952 0.810 CB 1.584 22 residues pruned to eliminate duplicates Z: 6 7.521 2.006 -0.211 0.784 1.000 0.800 CB 1.655 6 residues pruned to eliminate duplicates Z: 17 11.711 1.740 0.555 0.546 0.875 0.625 CB 1.182 17 residues pruned to eliminate duplicates Z: 13 28.729 2.204 1.024 0.925 1.000 1.000 CB 1.304 13 residues pruned to eliminate duplicates Z: 83 52.120 2.290 0.727 0.550 0.878 0.585 CB 1.579 83 residues pruned to eliminate duplicates Z: 6 11.678 1.932 0.629 0.801 1.000 0.600 CA 1.276 6 residues pruned to eliminate duplicates Z: 7 9.454 1.958 0.863 0.649 0.833 0.833 CB 1.105 13 residues pruned to eliminate duplicates Z: 12 27.066 2.066 0.996 0.912 1.000 0.818 CB 1.402 12 residues pruned to eliminate duplicates Z: 66 55.143 2.391 0.698 0.579 0.938 0.677 CB 1.664 66 residues pruned to eliminate duplicates Z: 20 31.313 2.061 0.749 0.895 1.000 0.684 CB 1.429 20 residues pruned to eliminate duplicates Z: 9 19.557 2.206 0.484 0.889 1.000 0.875 CB 1.520 9 residues pruned to eliminate duplicates Z: 32 35.346 2.183 0.858 0.666 0.935 0.548 CB 1.435 32 residues pruned to eliminate duplicates Z: 74 45.241 2.138 0.811 0.563 0.890 0.603 CB 1.445 74 residues pruned to eliminate duplicates Z: 38 25.678 2.235 0.379 0.565 0.838 0.378 CB 1.534 38 residues pruned to eliminate duplicates Z: 22 17.009 1.779 0.610 0.826 1.000 0.714 CB 0.977 21 residues pruned to eliminate duplicates Z: 26 17.556 1.926 0.630 0.466 0.840 0.480 CB 1.379 26 residues pruned to eliminate duplicates Z: 8 5.495 1.936 0.613 0.438 0.714 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 28 18.334 1.821 0.680 0.626 0.889 0.704 CB 1.152 28 residues pruned to eliminate duplicates Z: 11 9.621 1.732 0.057 0.935 1.000 1.000 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 3.742 1.552 0.009 0.554 0.875 0.500 CB 0.915 Z: 28 22.977 2.164 0.756 0.484 0.852 0.556 CB 1.388 28 residues pruned to eliminate duplicates Z: 9 7.779 1.664 0.497 0.682 0.750 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 20 40.619 2.377 1.091 0.636 1.000 0.737 CB 1.651 20 residues pruned to eliminate duplicates Z: 7 8.020 1.850 0.952 0.631 0.833 0.667 N 0.962 Z: 9 7.141 1.471 0.879 0.471 0.875 0.500 C 1.076 Z: 6 4.958 1.685 0.351 0.393 1.000 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 14 8.532 1.598 0.118 0.873 0.923 0.769 CB 1.045 14 residues pruned to eliminate duplicates Z: 36 28.227 2.105 0.675 0.588 0.914 0.571 CB 1.360 36 residues pruned to eliminate duplicates Z: 43 27.952 2.056 0.788 0.468 0.857 0.524 CB 1.415 43 residues pruned to eliminate duplicates Z: 12 11.305 1.690 0.240 0.902 1.000 0.909 CB 1.161 12 residues pruned to eliminate duplicates Z: 11 10.959 1.777 0.273 0.912 0.900 0.900 CB 1.205 11 residues pruned to eliminate duplicates Z: 10 4.010 1.592 -0.016 0.472 0.889 0.556 CB 0.987 Z: 18 12.733 1.815 0.280 0.811 0.882 0.765 CB 1.149 18 residues pruned to eliminate duplicates Z: 7 12.012 1.847 0.763 0.757 1.000 0.333 CA 1.198 7 residues pruned to eliminate duplicates Z: 32 31.068 2.224 0.921 0.490 0.871 0.677 CB 1.515 32 residues pruned to eliminate duplicates Z: 73 44.785 2.161 0.756 0.566 0.875 0.625 CB 1.491 82 residues pruned to eliminate duplicates Z: 8 6.726 1.718 0.240 0.610 1.000 0.714 CB 1.075 8 residues pruned to eliminate duplicates Z: 9 19.667 2.181 1.089 0.780 1.000 0.875 CB 1.192 9 residues pruned to eliminate duplicates Z: 37 37.936 2.324 0.818 0.546 0.917 0.639 CB 1.561 37 residues pruned to eliminate duplicates Z: 14 16.584 2.184 0.729 0.460 0.846 0.769 CB 1.500 14 residues pruned to eliminate duplicates Z: 11 19.402 2.264 0.535 0.853 0.900 0.900 CB 1.450 11 residues pruned to eliminate duplicates Z: 19 24.489 1.980 0.695 0.847 1.000 0.833 CB 1.277 19 residues pruned to eliminate duplicates Z: 38 30.941 2.236 0.923 0.455 0.838 0.568 CB 1.478 38 residues pruned to eliminate duplicates Z: 36 37.164 2.227 0.852 0.643 0.914 0.714 CB 1.457 36 residues pruned to eliminate duplicates Z: 14 19.211 2.179 0.899 0.468 0.846 0.538 CB 1.572 14 residues pruned to eliminate duplicates Z: 6 4.808 1.888 0.149 0.708 0.800 0.800 CB 1.025 7 residues pruned to eliminate duplicates Z: 12 17.981 2.096 0.452 0.905 0.909 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 8 2.165 1.326 0.311 0.214 0.714 0.429 CA 0.924 Z: 9 4.639 1.531 0.820 0.229 0.750 0.500 N 1.076 6 residues pruned to eliminate duplicates Z: 10 6.043 1.642 0.867 0.476 0.889 0.778 CB 0.757 10 residues pruned to eliminate duplicates Z: 12 10.602 1.853 0.750 0.761 0.909 0.545 CB 0.861 12 residues pruned to eliminate duplicates Z: 15 8.672 1.699 0.515 0.553 0.857 0.714 CB 0.998 15 residues pruned to eliminate duplicates Z: 25 24.280 2.074 1.100 0.407 0.875 0.583 CB 1.434 25 residues pruned to eliminate duplicates Z: 10 6.992 1.683 0.641 0.421 0.778 0.667 CB 1.178 11 residues pruned to eliminate duplicates Z: 39 38.478 2.144 0.943 0.694 0.895 0.500 CB 1.403 39 residues pruned to eliminate duplicates Z: 11 10.104 1.748 0.364 0.864 0.900 0.800 CB 1.091 11 residues pruned to eliminate duplicates Z: 10 11.083 1.627 1.232 0.629 0.778 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 8.408 1.977 0.361 0.478 0.875 0.625 CA 1.292 9 residues pruned to eliminate duplicates Z: 11 18.938 2.298 0.614 0.518 0.900 0.900 CA 1.762 11 residues pruned to eliminate duplicates Z: 22 32.411 2.349 1.135 0.542 0.857 0.619 CB 1.579 22 residues pruned to eliminate duplicates Z: 38 25.933 1.883 0.716 0.632 0.946 0.811 CB 1.232 38 residues pruned to eliminate duplicates Z: 13 12.026 1.673 0.236 0.904 1.000 0.667 CB 1.197 13 residues pruned to eliminate duplicates Z: 13 22.691 2.050 0.359 0.936 1.000 0.833 CB 1.638 13 residues pruned to eliminate duplicates Z: 7 17.216 2.424 0.524 0.571 1.000 0.833 CA 1.777 7 residues pruned to eliminate duplicates Z: 9 6.713 1.691 0.282 0.507 0.875 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 15 6.619 1.742 0.399 0.310 0.714 0.357 CB 1.255 15 residues pruned to eliminate duplicates Z: 28 36.574 2.076 0.955 0.825 0.963 0.667 CB 1.359 28 residues pruned to eliminate duplicates Z: 13 12.410 2.086 0.580 0.393 0.750 0.583 CB 1.622 13 residues pruned to eliminate duplicates Z: 7 2.247 1.511 1.166 0.264 0.667 0.500 CB 0.550 Z: 15 17.698 2.044 0.826 0.537 0.929 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 10 24.375 2.221 1.022 0.702 0.889 0.778 CA 1.693 10 residues pruned to eliminate duplicates Z: 10 5.312 1.833 0.072 0.341 0.778 0.333 CB 1.377 Z: 19 14.906 1.880 0.874 0.430 0.778 0.556 CA 1.380 19 residues pruned to eliminate duplicates Z: 15 13.545 1.940 0.759 0.434 0.929 0.500 CB 1.223 15 residues pruned to eliminate duplicates Z: 8 10.203 1.774 0.462 0.574 1.000 0.714 CA 1.384 7 residues pruned to eliminate duplicates Z: 7 5.732 1.630 0.294 0.562 1.000 0.333 CB 1.045 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 53 36.704 2.136 0.769 0.635 0.846 0.654 CB 1.402 53 residues pruned to eliminate duplicates Z: 22 26.865 1.963 0.735 0.856 1.000 0.762 CA 1.270 22 residues pruned to eliminate duplicates Z: 30 34.150 2.149 0.705 0.800 0.931 0.724 CB 1.431 30 residues pruned to eliminate duplicates Z: 30 41.555 2.165 0.886 0.803 0.966 0.690 CB 1.502 30 residues pruned to eliminate duplicates Z: 27 28.967 2.136 0.763 0.631 0.885 0.769 CA 1.507 27 residues pruned to eliminate duplicates Z: 41 41.015 2.165 0.869 0.716 0.900 0.650 CB 1.464 41 residues pruned to eliminate duplicates Z: 22 29.397 1.988 0.779 0.859 1.000 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 22 31.282 2.007 0.783 0.868 1.000 0.619 CB 1.394 22 residues pruned to eliminate duplicates Z: 54 45.462 2.112 0.882 0.634 0.962 0.679 CB 1.439 54 residues pruned to eliminate duplicates Z: 23 29.845 2.007 0.776 0.833 1.000 0.727 CB 1.340 33 residues pruned to eliminate duplicates Z: 21 32.266 2.034 0.767 0.925 1.000 0.700 CB 1.409 22 residues pruned to eliminate duplicates Z: 20 33.622 2.024 0.925 0.920 1.000 0.684 CB 1.394 20 residues pruned to eliminate duplicates Z: 30 39.629 2.152 0.882 0.810 0.966 0.621 CB 1.436 30 residues pruned to eliminate duplicates Z: 31 37.927 2.091 0.997 0.770 0.933 0.567 CB 1.399 31 residues pruned to eliminate duplicates Z: 40 44.931 2.182 0.952 0.727 0.949 0.590 CB 1.451 40 residues pruned to eliminate duplicates Z: 21 32.215 2.059 0.929 0.830 1.000 0.400 CB 1.364 21 residues pruned to eliminate duplicates Z: 32 38.952 2.086 0.959 0.785 0.968 0.645 CB 1.377 32 residues pruned to eliminate duplicates Z: 92 56.809 2.206 0.876 0.598 0.912 0.505 CB 1.436 92 residues pruned to eliminate duplicates Z: 30 41.142 2.135 1.043 0.785 0.966 0.414 CB 1.412 30 residues pruned to eliminate duplicates Z: 111 60.290 2.160 0.803 0.614 0.909 0.564 CB 1.458 111 residues pruned to eliminate duplicates Z: 31 36.349 2.113 0.866 0.784 0.967 0.600 CB 1.356 31 residues pruned to eliminate duplicates Z: 41 36.783 2.176 0.845 0.662 0.900 0.600 CB 1.385 41 residues pruned to eliminate duplicates Z: 30 42.768 2.163 1.035 0.808 0.966 0.690 CB 1.428 30 residues pruned to eliminate duplicates Z: 114 62.590 2.147 0.823 0.623 0.920 0.584 CB 1.456 114 residues pruned to eliminate duplicates Z: 41 41.248 2.149 0.885 0.688 0.925 0.625 CB 1.466 41 residues pruned to eliminate duplicates Z: 32 30.784 2.084 0.824 0.735 0.935 0.387 CB 1.260 32 residues pruned to eliminate duplicates Z: 40 38.860 2.167 0.869 0.657 0.923 0.564 CB 1.439 40 residues pruned to eliminate duplicates Z: 40 41.138 2.196 0.863 0.661 0.923 0.513 CB 1.502 40 residues pruned to eliminate duplicates Z: 92 52.161 2.194 0.856 0.538 0.868 0.604 CB 1.491 92 residues pruned to eliminate duplicates Z: 58 39.333 2.268 0.846 0.503 0.860 0.596 CB 1.444 58 residues pruned to eliminate duplicates Z: 14 18.101 2.193 0.827 0.414 0.846 0.692 CB 1.620 14 residues pruned to eliminate duplicates Z: 22 20.530 2.175 0.881 0.430 0.810 0.524 CB 1.454 22 residues pruned to eliminate duplicates Z: 59 40.123 2.259 0.726 0.497 0.914 0.586 CB 1.483 59 residues pruned to eliminate duplicates Z: 12 22.690 2.332 0.848 0.492 0.909 0.818 CB 1.760 12 residues pruned to eliminate duplicates Z: 18 13.983 2.192 0.613 0.378 0.765 0.588 CB 1.429 18 residues pruned to eliminate duplicates Z: 25 21.095 2.174 0.934 0.424 0.833 0.542 CB 1.330 25 residues pruned to eliminate duplicates Z: 21 15.366 2.136 0.651 0.366 0.750 0.500 CB 1.499 21 residues pruned to eliminate duplicates Z: 83 48.855 2.182 0.805 0.536 0.890 0.549 CB 1.486 83 residues pruned to eliminate duplicates Z: 11 6.703 1.856 0.495 0.408 0.800 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 60 42.013 2.193 0.854 0.521 0.915 0.559 CB 1.439 60 residues pruned to eliminate duplicates Z: 23 23.050 2.213 0.742 0.468 0.864 0.591 CB 1.526 23 residues pruned to eliminate duplicates Z: 22 23.861 2.318 0.667 0.419 0.857 0.524 CB 1.711 22 residues pruned to eliminate duplicates Z: 54 41.091 2.277 0.849 0.479 0.868 0.528 CB 1.577 54 residues pruned to eliminate duplicates Z: 80 47.940 2.177 0.674 0.564 0.911 0.595 CB 1.526 80 residues pruned to eliminate duplicates Z: 79 48.733 2.175 0.779 0.558 0.897 0.564 CB 1.502 79 residues pruned to eliminate duplicates Z: 85 53.115 2.229 0.783 0.572 0.893 0.512 CB 1.523 85 residues pruned to eliminate duplicates Z: 58 47.576 2.279 0.907 0.546 0.895 0.684 CB 1.550 58 residues pruned to eliminate duplicates Z: 66 45.318 2.131 0.790 0.578 0.938 0.585 CB 1.456 66 residues pruned to eliminate duplicates Z: 40 36.099 2.293 0.846 0.537 0.846 0.590 CB 1.557 40 residues pruned to eliminate duplicates Z: 38 45.716 2.305 1.001 0.565 0.946 0.649 CB 1.617 38 residues pruned to eliminate duplicates Z: 77 45.145 2.122 0.711 0.571 0.868 0.605 CB 1.534 77 residues pruned to eliminate duplicates Z: 57 46.985 2.214 0.762 0.609 0.946 0.661 CB 1.534 57 residues pruned to eliminate duplicates Z: 40 41.572 2.289 0.963 0.543 0.897 0.615 CB 1.582 40 residues pruned to eliminate duplicates Z: 85 51.961 2.196 0.794 0.569 0.893 0.560 CB 1.509 85 residues pruned to eliminate duplicates Z: 40 42.285 2.299 0.927 0.544 0.923 0.590 CB 1.586 40 residues pruned to eliminate duplicates Z: 68 45.179 2.149 0.814 0.574 0.910 0.567 CB 1.448 68 residues pruned to eliminate duplicates Z: 86 46.633 2.151 0.725 0.542 0.859 0.529 CB 1.523 86 residues pruned to eliminate duplicates Z: 62 50.852 2.284 0.905 0.564 0.918 0.590 CB 1.532 62 residues pruned to eliminate duplicates Z: 80 50.384 2.198 0.793 0.591 0.899 0.582 CB 1.466 80 residues pruned to eliminate duplicates Z: 63 46.685 2.175 0.788 0.603 0.919 0.613 CB 1.504 63 residues pruned to eliminate duplicates Z: 79 55.358 2.205 0.835 0.595 0.923 0.615 CB 1.532 79 residues pruned to eliminate duplicates Z: 87 54.581 2.187 0.847 0.587 0.884 0.593 CB 1.517 87 residues pruned to eliminate duplicates Z: 63 48.418 2.178 0.747 0.613 0.952 0.629 CB 1.526 63 residues pruned to eliminate duplicates Z: 65 51.935 2.186 0.921 0.600 0.938 0.625 CB 1.499 65 residues pruned to eliminate duplicates Z: 68 44.855 2.101 0.844 0.575 0.940 0.582 CB 1.400 68 residues pruned to eliminate duplicates Z: 79 53.206 2.201 0.921 0.556 0.897 0.603 CB 1.504 79 residues pruned to eliminate duplicates Z: 113 56.995 2.123 0.823 0.602 0.893 0.580 CB 1.415 113 residues pruned to eliminate duplicates Z: 15 13.287 2.044 0.979 0.439 0.786 0.500 CB 1.191 15 residues pruned to eliminate duplicates Z: 65 44.576 2.152 0.829 0.577 0.906 0.625 CB 1.450 65 residues pruned to eliminate duplicates Z: 72 45.627 2.158 0.783 0.570 0.887 0.549 CB 1.483 72 residues pruned to eliminate duplicates Z: 56 49.347 2.295 0.975 0.513 0.891 0.618 CB 1.627 56 residues pruned to eliminate duplicates Z: 89 64.166 2.362 0.895 0.526 0.920 0.557 CB 1.617 188 residues pruned to eliminate duplicates Z: 6 3.561 1.849 0.870 0.126 0.800 0.600 CB 0.920 6 residues pruned to eliminate duplicates Z: 77 57.763 2.369 0.714 0.576 0.934 0.658 CB 1.624 77 residues pruned to eliminate duplicates Z: 79 49.883 2.320 0.686 0.488 0.897 0.603 CB 1.628 79 residues pruned to eliminate duplicates Z: 73 56.212 2.347 0.791 0.543 0.944 0.653 CB 1.600 73 residues pruned to eliminate duplicates Z: 39 51.006 2.452 1.004 0.532 0.974 0.711 CB 1.675 39 residues pruned to eliminate duplicates Z: 100 65.016 2.360 0.782 0.564 0.909 0.596 CB 1.607 100 residues pruned to eliminate duplicates Z: 89 67.736 2.390 0.871 0.557 0.909 0.682 CB 1.681 89 residues pruned to eliminate duplicates Z: 92 65.059 2.369 0.862 0.543 0.901 0.582 CB 1.645 92 residues pruned to eliminate duplicates Z: 98 60.019 2.319 0.829 0.502 0.887 0.567 CB 1.618 98 residues pruned to eliminate duplicates Z: 59 58.424 2.414 0.850 0.581 0.931 0.603 CB 1.708 59 residues pruned to eliminate duplicates Z: 64 55.180 2.373 0.884 0.565 0.905 0.587 CB 1.615 64 residues pruned to eliminate duplicates Z: 39 47.836 2.407 1.084 0.538 0.921 0.605 CB 1.618 39 residues pruned to eliminate duplicates Z: 70 58.251 2.365 0.899 0.571 0.899 0.638 CB 1.623 70 residues pruned to eliminate duplicates Z: 46 54.450 2.457 1.061 0.534 0.933 0.667 CB 1.662 46 residues pruned to eliminate duplicates Z: 54 54.419 2.379 1.087 0.519 0.925 0.585 CB 1.599 54 residues pruned to eliminate duplicates Z: 120 69.549 2.312 0.888 0.544 0.916 0.613 CB 1.527 120 residues pruned to eliminate duplicates Z: 91 59.039 2.346 0.809 0.502 0.889 0.633 CB 1.646 91 residues pruned to eliminate duplicates Z: 89 60.978 2.334 0.853 0.521 0.909 0.602 CB 1.619 89 residues pruned to eliminate duplicates Z: 41 49.241 2.419 1.097 0.546 0.875 0.625 CB 1.678 41 residues pruned to eliminate duplicates Z: 41 46.353 2.340 1.010 0.511 0.950 0.625 CB 1.623 41 residues pruned to eliminate duplicates Z: 99 61.847 2.351 0.831 0.500 0.888 0.633 CB 1.635 99 residues pruned to eliminate duplicates Z: 61 51.553 2.361 0.723 0.571 0.933 0.550 CB 1.637 61 residues pruned to eliminate duplicates Z: 65 50.296 2.316 0.740 0.542 0.906 0.609 CB 1.653 65 residues pruned to eliminate duplicates Z: 47 47.429 2.439 0.948 0.537 0.891 0.696 CB 1.592 47 residues pruned to eliminate duplicates Z: 51 47.436 2.416 0.909 0.531 0.900 0.660 CB 1.568 51 residues pruned to eliminate duplicates Z: 80 53.068 2.329 0.843 0.507 0.886 0.608 CB 1.559 80 residues pruned to eliminate duplicates Z: 59 57.099 2.425 0.912 0.586 0.914 0.672 CB 1.630 59 residues pruned to eliminate duplicates Z: 84 62.005 2.380 0.847 0.548 0.916 0.614 CB 1.612 84 residues pruned to eliminate duplicates Z: 38 43.078 2.394 1.028 0.543 0.892 0.676 CB 1.568 38 residues pruned to eliminate duplicates Z: 65 51.715 2.348 0.785 0.576 0.891 0.594 CB 1.609 65 residues pruned to eliminate duplicates Z: 68 45.483 2.328 0.666 0.540 0.866 0.612 CB 1.592 68 residues pruned to eliminate duplicates Z: 70 43.417 2.234 0.792 0.453 0.884 0.638 CB 1.550 70 residues pruned to eliminate duplicates Z: 56 50.433 2.377 0.902 0.518 0.927 0.655 CB 1.593 56 residues pruned to eliminate duplicates Z: 96 65.287 2.351 0.838 0.554 0.905 0.653 CB 1.624 96 residues pruned to eliminate duplicates Z: 29 29.620 2.299 0.489 0.627 0.893 0.679 CB 1.625 29 residues pruned to eliminate duplicates Z: 66 54.179 2.386 0.793 0.574 0.908 0.600 CB 1.611 66 residues pruned to eliminate duplicates Z: 59 56.210 2.410 0.779 0.582 0.966 0.586 CB 1.647 59 residues pruned to eliminate duplicates Z: 93 69.255 2.376 0.881 0.574 0.924 0.598 CB 1.629 93 residues pruned to eliminate duplicates Z: 26 24.016 2.203 0.419 0.559 0.840 0.600 CB 1.728 26 residues pruned to eliminate duplicates Z: 48 33.805 2.244 0.596 0.522 0.851 0.574 CB 1.583 48 residues pruned to eliminate duplicates Z: 30 24.613 2.241 0.396 0.578 0.862 0.552 CB 1.573 30 residues pruned to eliminate duplicates Z: 33 24.212 2.179 0.464 0.569 0.844 0.656 CB 1.487 33 residues pruned to eliminate duplicates Z: 42 37.902 2.214 0.753 0.516 0.902 0.585 CB 1.665 42 residues pruned to eliminate duplicates Z: 41 36.378 2.206 0.737 0.522 0.925 0.550 CB 1.589 41 residues pruned to eliminate duplicates Z: 62 57.241 2.390 0.907 0.591 0.918 0.656 CB 1.606 62 residues pruned to eliminate duplicates Z: 23 28.183 2.281 0.350 0.664 1.000 0.773 CB 1.677 23 residues pruned to eliminate duplicates Z: 27 27.683 2.281 0.434 0.633 0.885 0.654 CB 1.656 27 residues pruned to eliminate duplicates Z: 44 35.103 2.194 0.723 0.452 0.907 0.512 CB 1.639 44 residues pruned to eliminate duplicates Z: 22 33.599 2.293 0.585 0.688 1.000 0.762 CB 1.699 22 residues pruned to eliminate duplicates Z: 40 34.154 2.233 0.716 0.501 0.872 0.641 CB 1.636 40 residues pruned to eliminate duplicates Z: 30 29.908 2.291 0.455 0.618 0.931 0.586 CB 1.601 30 residues pruned to eliminate duplicates Z: 62 56.383 2.378 0.913 0.606 0.902 0.656 CB 1.592 62 residues pruned to eliminate duplicates Z: 76 61.495 2.386 0.927 0.524 0.907 0.653 CB 1.664 76 residues pruned to eliminate duplicates Z: 105 70.358 2.314 0.938 0.592 0.913 0.587 CB 1.542 105 residues pruned to eliminate duplicates Z: 28 26.315 2.108 0.504 0.589 0.963 0.667 CB 1.524 28 residues pruned to eliminate duplicates Z: 30 34.472 2.246 0.673 0.639 0.931 0.724 CB 1.606 30 residues pruned to eliminate duplicates Z: 27 25.864 2.132 0.577 0.613 1.000 0.615 CB 1.355 27 residues pruned to eliminate duplicates Z: 22 29.561 2.225 0.630 0.650 0.952 0.714 CB 1.623 22 residues pruned to eliminate duplicates Z: 44 33.229 2.161 0.854 0.433 0.837 0.558 CB 1.620 44 residues pruned to eliminate duplicates Z: 21 17.064 2.142 0.941 0.264 0.800 0.450 CB 1.501 21 residues pruned to eliminate duplicates Z: 46 34.168 2.213 0.737 0.473 0.867 0.667 CB 1.572 46 residues pruned to eliminate duplicates Z: 18 22.983 2.237 1.136 0.313 0.824 0.588 CB 1.742 18 residues pruned to eliminate duplicates Z: 20 23.543 2.202 1.179 0.378 0.842 0.579 CB 1.523 20 residues pruned to eliminate duplicates Z: 24 19.548 2.098 1.037 0.292 0.826 0.478 CB 1.457 24 residues pruned to eliminate duplicates Z: 57 40.600 2.160 0.827 0.520 0.946 0.661 CB 1.424 56 residues pruned to eliminate duplicates Z: 9 7.260 1.895 0.818 0.227 0.750 0.250 CB 1.366 9 residues pruned to eliminate duplicates Z: 19 25.954 2.214 1.069 0.303 0.889 0.500 CB 1.871 19 residues pruned to eliminate duplicates Z: 72 50.644 2.188 0.998 0.494 0.915 0.634 CB 1.510 72 residues pruned to eliminate duplicates Z: 43 32.696 2.280 0.592 0.459 0.857 0.524 CB 1.690 24 residues pruned to eliminate duplicates Z: 9 8.581 1.719 0.678 0.438 0.750 0.500 C 1.496 9 residues pruned to eliminate duplicates Z: 18 21.755 2.208 1.138 0.317 0.824 0.471 CB 1.662 18 residues pruned to eliminate duplicates Z: 17 23.408 2.185 1.203 0.409 0.812 0.500 CB 1.646 26 residues pruned to eliminate duplicates Z: 18 26.605 2.314 1.097 0.406 0.882 0.529 CB 1.663 18 residues pruned to eliminate duplicates Z: 25 22.192 2.166 0.882 0.391 0.833 0.542 CB 1.496 25 residues pruned to eliminate duplicates Z: 47 36.075 2.149 0.823 0.485 0.957 0.565 CB 1.441 47 residues pruned to eliminate duplicates Z: 50 35.636 2.150 0.771 0.481 0.939 0.592 CB 1.451 50 residues pruned to eliminate duplicates Z: 11 7.104 1.732 0.773 0.327 0.800 0.600 CB 1.106 11 residues pruned to eliminate duplicates Z: 29 24.059 2.119 0.912 0.445 0.893 0.571 CB 1.330 29 residues pruned to eliminate duplicates Z: 30 22.396 2.103 0.899 0.430 0.793 0.448 CB 1.412 38 residues pruned to eliminate duplicates Z: 12 10.804 1.822 0.704 0.464 0.818 0.545 CB 1.330 12 residues pruned to eliminate duplicates Z: 98 52.376 2.152 0.952 0.539 0.876 0.546 CB 1.390 98 residues pruned to eliminate duplicates Z: 8 9.461 1.690 0.765 0.447 1.000 0.714 CA 1.266 Z: 6 4.489 1.768 0.463 0.290 0.800 0.600 CA 1.227 6 residues pruned to eliminate duplicates Z: 9 8.344 1.710 0.601 0.432 0.875 0.625 CA 1.320 9 residues pruned to eliminate duplicates Z: 9 9.239 1.740 0.497 0.435 1.000 0.875 CA 1.342 8 residues pruned to eliminate duplicates Z: 6 3.329 1.487 0.308 0.368 0.800 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 8 12.256 1.790 0.614 0.710 0.857 0.714 CB 1.546 8 residues pruned to eliminate duplicates Z: 12 10.451 1.764 0.473 0.588 0.909 0.545 CA 1.226 12 residues pruned to eliminate duplicates Z: 15 9.057 1.748 0.590 0.602 0.786 0.643 CB 1.006 15 residues pruned to eliminate duplicates Z: 10 11.329 1.774 0.648 0.521 0.889 0.667 CA 1.423 10 residues pruned to eliminate duplicates Z: 16 13.228 1.799 0.733 0.617 0.867 0.600 CB 1.132 16 residues pruned to eliminate duplicates Z: 10 11.294 1.813 0.586 0.507 0.889 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 6 3.187 1.820 0.218 0.834 1.000 0.600 CB 0.482 6 residues pruned to eliminate duplicates Z: 6 2.706 1.849 0.710 0.839 1.000 0.800 CB 0.286 6 residues pruned to eliminate duplicates Z: 7 5.451 1.809 0.758 0.693 1.000 0.667 CB 0.586 6 residues pruned to eliminate duplicates Z: 6 5.048 1.796 1.116 0.413 1.000 0.600 CA 0.650 Z: 6 3.739 1.811 -0.011 0.388 1.000 0.200 CB 1.052 Z: 7 12.071 1.929 1.143 0.365 1.000 0.667 CA 1.378 Z: 7 9.390 1.899 0.873 0.460 1.000 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 6 9.033 1.940 1.331 0.436 0.800 0.600 CA 1.193 6 residues pruned to eliminate duplicates Z: 34 32.805 2.268 0.855 0.619 0.848 0.697 CB 1.430 19 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 157 B: 7 C: 16 D: 34 CC for partial structure against native data = 34.12 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.726 for dens.mod. cycle 1 = 0.300, Contrast = 0.617, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.765, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.777, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.779, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1703 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 337 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.334 2.288 0.685 0.599 0.900 0.900 CB 1.769 B: 32 48.791 2.377 1.181 0.697 0.903 0.806 CB 1.564 11 residues pruned to eliminate duplicates C: 27 22.257 2.132 0.698 0.507 0.885 0.538 CB 1.354 D: 43 43.603 2.276 0.945 0.552 0.905 0.667 CB 1.596 E: 14 35.973 2.233 1.278 0.920 1.000 0.923 CB 1.381 14 residues pruned to eliminate duplicates F: 14 25.697 2.435 1.228 0.488 0.846 0.615 CB 1.571 14 residues pruned to eliminate duplicates G: 10 28.741 2.177 1.222 0.897 1.000 0.556 CA 1.418 10 residues pruned to eliminate duplicates H: 10 26.088 2.211 1.028 0.850 1.000 0.667 CB 1.436 10 residues pruned to eliminate duplicates I: 61 45.369 2.394 0.589 0.560 0.883 0.667 CB 1.644 5 residues pruned to eliminate duplicates J: 54 41.338 2.302 0.698 0.567 0.887 0.642 CB 1.536 54 residues pruned to eliminate duplicates K: 21 31.060 2.019 0.770 0.905 1.000 0.750 CB 1.383 L: 59 45.808 2.288 0.911 0.517 0.897 0.603 CB 1.508 40 residues pruned to eliminate duplicates M: 14 42.854 2.384 1.292 0.951 1.000 0.923 CB 1.499 13 residues pruned to eliminate duplicates N: 9 18.451 2.433 0.709 0.606 0.875 0.875 CB 1.620 9 residues pruned to eliminate duplicates O: 69 47.780 2.283 0.721 0.553 0.912 0.632 CB 1.536 66 residues pruned to eliminate duplicates P: 12 20.900 2.194 0.924 0.852 0.909 0.727 CB 1.214 12 residues pruned to eliminate duplicates Q: 10 24.765 2.194 0.819 0.837 1.000 0.778 CB 1.547 10 residues pruned to eliminate duplicates R: 11 24.087 2.255 0.625 0.906 1.000 0.900 CB 1.479 11 residues pruned to eliminate duplicates S: 22 23.368 1.975 0.642 0.880 0.905 0.810 CB 1.259 22 residues pruned to eliminate duplicates T: 84 51.083 2.187 0.810 0.576 0.904 0.590 CB 1.457 62 residues pruned to eliminate duplicates U: 127 72.904 2.356 0.828 0.530 0.929 0.627 CB 1.577 166 residues pruned to eliminate duplicates V: 33 24.273 2.060 0.853 0.433 0.781 0.625 CB 1.542 33 residues pruned to eliminate duplicates W: 11 29.574 2.252 0.855 0.855 1.000 0.800 CA 1.653 11 residues pruned to eliminate duplicates X: 78 58.644 2.366 0.770 0.567 0.922 0.610 CB 1.621 111 residues pruned to eliminate duplicates Y: 74 48.143 2.268 0.860 0.508 0.890 0.644 CB 1.488 64 residues pruned to eliminate duplicates Z: 9 10.706 2.175 0.937 0.500 0.750 0.500 CB 1.197 Z: 10 27.001 2.247 1.006 0.838 1.000 0.556 CB 1.492 10 residues pruned to eliminate duplicates Z: 94 58.617 2.200 0.819 0.618 0.914 0.602 CB 1.486 97 residues pruned to eliminate duplicates Z: 22 29.383 2.255 1.128 0.541 0.810 0.619 CB 1.585 22 residues pruned to eliminate duplicates Z: 12 17.542 2.113 0.149 0.906 1.000 0.818 CB 1.550 12 residues pruned to eliminate duplicates Z: 65 41.234 2.214 0.863 0.481 0.859 0.594 CB 1.483 65 residues pruned to eliminate duplicates Z: 11 22.318 2.174 0.372 0.932 1.000 0.800 CA 1.653 11 residues pruned to eliminate duplicates Z: 20 31.372 1.976 0.895 0.919 1.000 0.526 CB 1.355 20 residues pruned to eliminate duplicates Z: 14 33.457 2.330 0.888 0.943 1.000 0.923 CB 1.461 Z: 15 34.315 2.218 0.914 0.918 1.000 1.000 CA 1.524 14 residues pruned to eliminate duplicates Z: 10 31.694 2.278 1.101 0.866 1.000 0.667 CB 1.616 10 residues pruned to eliminate duplicates Z: 83 46.464 2.181 0.686 0.568 0.890 0.573 CB 1.468 83 residues pruned to eliminate duplicates Z: 54 30.907 2.169 0.611 0.456 0.849 0.585 CB 1.497 40 residues pruned to eliminate duplicates Z: 60 49.177 2.285 0.915 0.542 0.915 0.627 CB 1.534 60 residues pruned to eliminate duplicates Z: 23 25.377 1.881 0.810 0.837 0.955 0.591 CB 1.246 23 residues pruned to eliminate duplicates Z: 41 37.203 2.265 0.955 0.554 0.850 0.625 CB 1.482 41 residues pruned to eliminate duplicates Z: 23 41.217 2.367 1.260 0.786 0.909 0.773 CB 1.405 24 residues pruned to eliminate duplicates Z: 66 42.720 2.132 0.780 0.593 0.892 0.677 CB 1.432 66 residues pruned to eliminate duplicates Z: 113 70.351 2.254 0.968 0.582 0.946 0.625 CB 1.463 113 residues pruned to eliminate duplicates Z: 13 19.664 2.186 1.120 0.385 0.833 0.583 CB 1.661 13 residues pruned to eliminate duplicates Z: 19 20.071 2.116 1.023 0.419 0.889 0.444 CB 1.353 19 residues pruned to eliminate duplicates Z: 16 31.530 2.112 0.969 0.901 1.000 0.800 CB 1.397 16 residues pruned to eliminate duplicates Z: 8 22.806 2.285 0.855 0.851 1.000 0.857 CB 1.506 8 residues pruned to eliminate duplicates Z: 25 34.360 2.243 1.128 0.736 0.917 0.708 CB 1.297 25 residues pruned to eliminate duplicates Z: 12 13.723 2.056 -0.082 0.928 1.000 0.909 CA 1.536 12 residues pruned to eliminate duplicates Z: 119 69.124 2.334 0.809 0.550 0.907 0.627 CB 1.583 142 residues pruned to eliminate duplicates Z: 13 17.478 2.024 0.143 0.910 1.000 0.750 CA 1.546 13 residues pruned to eliminate duplicates Z: 10 21.995 2.233 0.632 0.902 1.000 0.889 CB 1.434 10 residues pruned to eliminate duplicates Z: 61 53.062 2.367 0.966 0.513 0.883 0.650 CB 1.645 61 residues pruned to eliminate duplicates Z: 38 19.891 1.845 0.580 0.586 0.811 0.649 CB 1.273 Z: 39 52.201 2.456 1.228 0.557 0.895 0.632 CB 1.636 39 residues pruned to eliminate duplicates Z: 12 22.703 2.114 0.370 0.923 1.000 0.909 CB 1.661 12 residues pruned to eliminate duplicates Z: 43 30.524 1.981 0.882 0.466 0.905 0.500 CB 1.446 43 residues pruned to eliminate duplicates Z: 54 44.690 2.225 0.994 0.533 0.887 0.604 CB 1.510 54 residues pruned to eliminate duplicates Z: 35 37.090 2.254 1.075 0.541 0.912 0.588 CB 1.432 35 residues pruned to eliminate duplicates Z: 14 32.722 2.382 0.810 0.942 1.000 0.923 CB 1.460 Z: 71 48.277 2.333 0.766 0.534 0.886 0.614 CB 1.530 71 residues pruned to eliminate duplicates Z: 7 7.857 1.683 0.545 0.720 0.833 0.833 CB 1.213 7 residues pruned to eliminate duplicates Z: 21 30.610 2.011 0.866 0.925 0.950 0.350 CB 1.347 21 residues pruned to eliminate duplicates Z: 65 48.340 2.320 0.834 0.537 0.891 0.609 CB 1.537 65 residues pruned to eliminate duplicates Z: 7 3.376 1.707 0.051 0.597 0.833 0.500 CB 0.840 Z: 77 61.225 2.363 0.934 0.540 0.921 0.618 CB 1.604 77 residues pruned to eliminate duplicates Z: 27 19.547 1.972 0.946 0.394 0.885 0.500 CB 1.263 27 residues pruned to eliminate duplicates Z: 127 77.852 2.363 0.916 0.526 0.937 0.683 CB 1.594 145 residues pruned to eliminate duplicates Z: 12 16.049 1.929 0.308 0.888 1.000 0.909 CA 1.381 12 residues pruned to eliminate duplicates Z: 13 18.435 2.007 0.206 0.935 1.000 0.833 CB 1.533 13 residues pruned to eliminate duplicates Z: 67 52.419 2.319 0.975 0.580 0.864 0.636 CB 1.511 81 residues pruned to eliminate duplicates Z: 29 33.648 2.025 0.980 0.768 0.929 0.679 CB 1.348 29 residues pruned to eliminate duplicates Z: 99 66.873 2.387 0.762 0.590 0.918 0.643 CB 1.604 99 residues pruned to eliminate duplicates Z: 16 24.066 2.308 0.680 0.586 0.867 0.733 CB 1.703 16 residues pruned to eliminate duplicates Z: 11 20.740 2.201 0.258 0.914 1.000 1.000 CB 1.675 11 residues pruned to eliminate duplicates Z: 12 12.420 1.793 0.611 0.615 0.909 0.545 CB 1.279 Z: 10 18.782 2.363 0.591 0.578 0.889 0.778 CB 1.738 Z: 8 9.096 1.742 0.554 0.480 1.000 0.714 CA 1.296 Z: 100 69.493 2.375 0.859 0.608 0.899 0.657 CB 1.588 110 residues pruned to eliminate duplicates Z: 16 15.529 2.195 0.582 0.453 0.800 0.533 CB 1.515 16 residues pruned to eliminate duplicates Z: 21 33.802 2.014 0.982 0.923 0.950 0.300 CB 1.400 21 residues pruned to eliminate duplicates Z: 9 9.150 1.723 0.768 0.444 0.875 0.500 CA 1.286 9 residues pruned to eliminate duplicates Z: 17 32.746 2.134 1.131 0.828 1.000 0.688 CB 1.356 Z: 21 37.466 2.009 1.035 0.899 1.000 0.550 CB 1.464 21 residues pruned to eliminate duplicates Z: 10 19.173 2.081 0.785 0.870 0.889 0.778 CB 1.413 10 residues pruned to eliminate duplicates Z: 23 26.652 2.227 0.434 0.680 0.955 0.773 CB 1.580 23 residues pruned to eliminate duplicates Z: 21 30.194 2.025 0.630 0.923 1.000 0.850 CB 1.437 21 residues pruned to eliminate duplicates Z: 9 8.940 1.779 0.274 0.643 0.875 0.500 CA 1.394 9 residues pruned to eliminate duplicates Z: 7 10.171 1.848 0.290 0.790 1.000 0.667 CA 1.351 7 residues pruned to eliminate duplicates Z: 11 17.006 2.120 0.804 0.516 0.900 0.600 CB 1.538 11 residues pruned to eliminate duplicates Z: 11 9.606 1.893 0.638 0.392 0.900 0.700 CB 1.221 Z: 7 9.630 1.809 1.047 0.533 1.000 0.667 CB 1.028 Z: 67 50.718 2.378 0.611 0.575 0.939 0.606 CB 1.614 67 residues pruned to eliminate duplicates Z: 11 8.555 1.697 0.548 0.519 0.800 0.600 CB 1.263 11 residues pruned to eliminate duplicates Z: 21 25.043 2.011 0.431 0.901 1.000 0.900 CB 1.390 21 residues pruned to eliminate duplicates Z: 17 10.490 1.726 0.579 0.541 0.812 0.688 CB 1.137 9 residues pruned to eliminate duplicates Z: 58 44.556 2.371 0.643 0.558 0.895 0.649 CB 1.601 58 residues pruned to eliminate duplicates Z: 42 33.649 2.242 0.769 0.508 0.902 0.561 CB 1.456 42 residues pruned to eliminate duplicates Z: 23 24.854 2.085 1.053 0.451 0.864 0.545 CB 1.507 30 residues pruned to eliminate duplicates Z: 23 30.754 2.282 0.910 0.674 0.955 0.727 CB 1.342 25 residues pruned to eliminate duplicates Z: 17 15.452 1.909 0.932 0.405 0.875 0.312 CB 1.323 17 residues pruned to eliminate duplicates Z: 13 21.309 2.056 0.311 0.921 1.000 0.667 CB 1.607 13 residues pruned to eliminate duplicates Z: 21 29.145 2.028 0.586 0.912 1.000 0.900 CB 1.435 21 residues pruned to eliminate duplicates Z: 17 16.861 2.247 0.511 0.394 0.875 0.500 CB 1.587 17 residues pruned to eliminate duplicates Z: 21 13.544 1.784 0.959 0.432 0.850 0.650 CB 1.094 21 residues pruned to eliminate duplicates Z: 39 46.869 2.168 1.040 0.745 0.947 0.763 CB 1.457 39 residues pruned to eliminate duplicates Z: 83 54.486 2.246 0.819 0.607 0.890 0.537 CB 1.495 83 residues pruned to eliminate duplicates Z: 13 17.682 2.021 1.362 0.432 0.750 0.667 CB 1.529 13 residues pruned to eliminate duplicates Z: 12 20.967 2.063 0.464 0.902 1.000 0.727 CA 1.493 12 residues pruned to eliminate duplicates Z: 10 4.345 1.629 -0.092 0.577 0.778 0.556 CB 1.169 Z: 35 42.142 2.337 1.016 0.540 0.912 0.529 CB 1.617 35 residues pruned to eliminate duplicates Z: 7 3.541 1.519 1.216 0.363 0.833 0.667 CB 0.597 Z: 12 9.474 1.951 0.830 0.513 0.636 0.364 CA 1.241 Z: 9 10.655 1.818 0.502 0.585 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 21 30.805 1.984 0.835 0.894 1.000 0.850 CB 1.357 21 residues pruned to eliminate duplicates Z: 13 21.762 2.013 0.519 0.929 1.000 0.750 CB 1.438 13 residues pruned to eliminate duplicates Z: 12 14.665 2.029 0.214 0.892 0.909 0.818 CB 1.419 12 residues pruned to eliminate duplicates Z: 9 21.928 2.098 0.755 0.920 1.000 0.875 CA 1.483 9 residues pruned to eliminate duplicates Z: 6 7.200 1.674 0.816 0.806 0.800 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 40 42.774 2.280 1.104 0.558 0.872 0.615 CB 1.548 40 residues pruned to eliminate duplicates Z: 14 16.008 1.929 0.921 0.502 1.000 0.462 CB 1.195 14 residues pruned to eliminate duplicates Z: 11 10.620 1.754 0.378 0.911 0.900 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 41 47.630 2.293 1.165 0.545 0.925 0.575 CB 1.570 41 residues pruned to eliminate duplicates Z: 103 65.346 2.315 0.916 0.578 0.892 0.618 CB 1.517 118 residues pruned to eliminate duplicates Z: 14 5.817 1.806 0.378 0.327 0.692 0.308 CB 1.132 3 residues pruned to eliminate duplicates Z: 22 27.679 2.278 0.922 0.576 0.810 0.667 CB 1.583 34 residues pruned to eliminate duplicates Z: 10 2.608 1.681 0.517 0.176 0.556 0.111 CB 0.909 10 residues pruned to eliminate duplicates Z: 6 7.473 1.903 0.754 0.662 0.600 0.400 CB 1.436 6 residues pruned to eliminate duplicates Z: 19 11.254 2.164 0.481 0.305 0.722 0.389 CB 1.424 19 residues pruned to eliminate duplicates Z: 72 56.152 2.351 0.869 0.525 0.915 0.563 CB 1.616 72 residues pruned to eliminate duplicates Z: 23 39.512 2.287 1.110 0.797 0.955 0.727 CB 1.411 Z: 36 26.320 2.236 0.436 0.580 0.886 0.543 CB 1.448 36 residues pruned to eliminate duplicates Z: 10 13.066 1.813 0.335 0.924 1.000 1.000 CB 1.264 10 residues pruned to eliminate duplicates Z: 12 16.129 2.015 0.200 0.895 1.000 0.909 CB 1.443 12 residues pruned to eliminate duplicates Z: 8 9.870 1.827 0.675 0.634 0.857 0.571 N 1.255 Z: 34 23.870 1.903 0.566 0.671 0.939 0.636 CB 1.268 38 residues pruned to eliminate duplicates Z: 26 19.982 1.833 0.590 0.683 0.960 0.680 CB 1.208 26 residues pruned to eliminate duplicates Z: 41 51.187 2.391 1.113 0.564 0.925 0.650 CB 1.627 41 residues pruned to eliminate duplicates Z: 23 16.201 2.100 0.182 0.624 0.909 0.818 CB 1.363 23 residues pruned to eliminate duplicates Z: 7 8.137 1.822 0.735 0.871 0.833 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 68 45.952 2.268 0.775 0.530 0.925 0.672 CB 1.463 68 residues pruned to eliminate duplicates Z: 21 25.319 2.190 0.955 0.502 0.850 0.800 CB 1.553 10 residues pruned to eliminate duplicates Z: 13 26.606 2.334 0.761 0.931 1.000 0.833 CB 1.306 13 residues pruned to eliminate duplicates Z: 9 9.371 1.723 0.341 0.695 0.875 0.750 CB 1.371 9 residues pruned to eliminate duplicates Z: 59 40.954 2.352 0.568 0.544 0.879 0.569 CB 1.588 59 residues pruned to eliminate duplicates Z: 66 41.217 2.110 0.683 0.595 0.938 0.585 CB 1.401 66 residues pruned to eliminate duplicates 6 1.814 1.817 0.047 0.714 0.800 0.800 CB 0.439 ? Z: 7 4.841 1.684 0.055 0.824 0.833 0.833 CB 1.009 7 residues pruned to eliminate duplicates Z: 10 7.620 1.592 0.703 0.457 0.889 0.667 CA 1.102 8 residues pruned to eliminate duplicates Z: 8 8.419 1.690 0.634 0.531 1.000 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 17 22.365 2.206 0.837 0.544 0.812 0.688 CA 1.628 11 residues pruned to eliminate duplicates Z: 11 27.177 2.382 1.081 0.584 0.900 0.800 CB 1.777 11 residues pruned to eliminate duplicates Z: 21 26.673 2.021 0.687 0.872 0.950 0.750 CB 1.342 21 residues pruned to eliminate duplicates Z: 10 26.541 2.022 1.074 0.891 1.000 0.778 CA 1.516 10 residues pruned to eliminate duplicates Z: 7 10.637 1.770 0.783 0.748 1.000 0.333 CA 1.103 7 residues pruned to eliminate duplicates Z: 39 35.745 2.371 0.488 0.560 0.921 0.711 CB 1.683 39 residues pruned to eliminate duplicates Z: 11 24.642 2.366 0.806 0.584 0.900 0.900 CA 1.868 11 residues pruned to eliminate duplicates Z: 19 16.007 2.085 0.589 0.425 0.833 0.667 CB 1.478 19 residues pruned to eliminate duplicates Z: 46 35.493 2.233 0.756 0.515 0.911 0.622 CB 1.459 46 residues pruned to eliminate duplicates Z: 14 10.897 1.954 0.415 0.489 0.846 0.538 CB 1.306 14 residues pruned to eliminate duplicates Z: 11 13.965 1.941 0.487 0.712 0.800 0.700 CA 1.578 11 residues pruned to eliminate duplicates Z: 67 47.825 2.237 0.830 0.516 0.909 0.606 CB 1.558 67 residues pruned to eliminate duplicates Z: 83 47.141 2.138 0.745 0.581 0.890 0.598 CB 1.450 83 residues pruned to eliminate duplicates Z: 7 3.380 1.707 0.362 0.382 0.667 0.500 CB 1.010 Z: 7 5.391 1.550 0.660 0.578 1.000 0.833 CB 0.793 7 residues pruned to eliminate duplicates Z: 15 9.656 1.796 0.203 0.448 0.929 0.286 CB 1.357 15 residues pruned to eliminate duplicates Z: 21 27.536 2.013 0.526 0.902 1.000 0.850 CA 1.430 21 residues pruned to eliminate duplicates Z: 77 60.210 2.336 1.006 0.528 0.895 0.671 CB 1.602 84 residues pruned to eliminate duplicates Z: 6 5.660 1.766 0.634 0.615 0.800 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 8 3.876 1.500 0.833 0.383 0.714 0.286 CB 0.845 5 residues pruned to eliminate duplicates Z: 7 9.677 1.838 0.325 0.700 0.833 0.833 CA 1.622 7 residues pruned to eliminate duplicates Z: 28 34.378 2.045 0.949 0.780 0.963 0.481 CB 1.347 28 residues pruned to eliminate duplicates Z: 11 9.713 1.730 0.182 0.907 1.000 0.700 CB 1.068 11 residues pruned to eliminate duplicates Z: 15 16.673 2.098 0.314 0.709 0.929 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 21 19.533 2.078 0.909 0.474 0.850 0.500 CB 1.331 21 residues pruned to eliminate duplicates Z: 11 11.780 1.725 0.344 0.892 1.000 0.600 CB 1.154 11 residues pruned to eliminate duplicates Z: 11 3.613 1.828 -0.204 0.500 0.800 0.700 CB 0.981 11 residues pruned to eliminate duplicates Z: 13 9.418 1.645 0.221 0.619 0.917 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 18 25.088 1.996 0.683 0.831 1.000 0.824 CB 1.361 18 residues pruned to eliminate duplicates Z: 24 38.821 2.317 1.272 0.778 0.870 0.783 CB 1.383 24 residues pruned to eliminate duplicates Z: 10 26.768 2.178 1.288 0.690 0.889 0.889 CB 1.693 10 residues pruned to eliminate duplicates Z: 75 35.833 2.060 0.646 0.549 0.838 0.595 CB 1.398 112 residues pruned to eliminate duplicates Z: 10 7.508 1.649 0.451 0.389 0.889 0.667 CA 1.324 10 residues pruned to eliminate duplicates Z: 10 7.072 1.713 -0.154 0.929 1.000 0.889 CB 1.138 Z: 40 43.355 2.332 0.923 0.594 0.923 0.692 CB 1.533 40 residues pruned to eliminate duplicates Z: 9 6.029 1.749 1.003 0.537 0.750 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 22 21.113 2.171 0.722 0.449 0.857 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 40 34.126 2.218 0.893 0.452 0.872 0.641 CB 1.567 40 residues pruned to eliminate duplicates Z: 16 10.465 1.724 0.579 0.479 0.867 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 10 6.063 1.618 -0.121 0.928 1.000 1.000 CB 0.994 10 residues pruned to eliminate duplicates Z: 6 2.055 1.064 0.572 0.400 0.800 0.600 C 0.763 Z: 85 60.326 2.248 0.884 0.613 0.929 0.571 CB 1.504 85 residues pruned to eliminate duplicates Z: 15 8.939 1.628 0.198 0.661 0.929 0.714 CB 1.136 15 residues pruned to eliminate duplicates Z: 6 2.757 1.562 -0.072 0.538 0.800 0.800 N 1.025 Z: 16 11.576 1.916 0.567 0.519 0.867 0.533 CB 1.127 16 residues pruned to eliminate duplicates Z: 13 11.861 1.822 0.438 0.567 0.917 0.667 CB 1.336 13 residues pruned to eliminate duplicates Z: 13 12.146 1.574 0.404 0.901 1.000 0.917 CA 1.133 10 residues pruned to eliminate duplicates Z: 78 52.248 2.346 0.716 0.552 0.896 0.597 CB 1.569 118 residues pruned to eliminate duplicates Z: 54 53.444 2.356 1.082 0.596 0.868 0.679 CB 1.574 54 residues pruned to eliminate duplicates Z: 7 10.557 1.787 0.796 0.827 1.000 0.500 CB 1.012 Z: 22 41.676 2.414 1.270 0.782 0.905 0.714 CB 1.431 Z: 13 8.395 1.898 0.465 0.516 0.750 0.417 CB 1.144 13 residues pruned to eliminate duplicates Z: 6 6.832 1.896 1.042 0.327 0.600 0.600 CA 1.591 6 residues pruned to eliminate duplicates Z: 13 19.950 2.286 0.879 0.403 0.833 0.667 CB 1.782 13 residues pruned to eliminate duplicates Z: 7 5.883 1.796 0.361 0.649 0.833 0.333 CB 1.027 Z: 7 3.597 1.417 0.487 0.431 1.000 0.667 CB 0.748 Z: 12 8.307 1.871 0.263 0.476 0.818 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 39 30.871 2.137 0.866 0.449 0.868 0.579 CB 1.524 39 residues pruned to eliminate duplicates Z: 11 20.467 1.970 1.014 0.630 1.000 0.800 CB 1.444 Z: 8 15.143 2.270 0.651 0.813 0.714 0.571 CB 1.628 8 residues pruned to eliminate duplicates Z: 14 5.207 1.590 0.429 0.330 0.692 0.385 CB 1.106 14 residues pruned to eliminate duplicates Z: 12 13.800 1.921 0.772 0.511 1.000 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 7 3.404 1.565 0.182 0.435 0.833 0.500 CB 0.964 Z: 7 2.455 1.772 -0.178 0.509 0.667 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 27 28.647 2.194 0.999 0.519 0.846 0.731 CB 1.486 27 residues pruned to eliminate duplicates Z: 9 8.808 1.774 0.445 0.481 0.875 0.625 C 1.415 9 residues pruned to eliminate duplicates Z: 44 43.402 2.335 0.778 0.555 0.930 0.581 CB 1.625 44 residues pruned to eliminate duplicates Z: 8 11.218 1.786 0.625 0.550 1.000 0.714 CA 1.392 10 residues pruned to eliminate duplicates Z: 27 19.444 1.832 0.571 0.668 0.923 0.538 CB 1.230 26 residues pruned to eliminate duplicates Z: 21 14.301 1.920 0.334 0.545 0.850 0.550 CB 1.406 21 residues pruned to eliminate duplicates Z: 8 3.798 1.889 -0.185 0.574 0.714 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 45 48.414 2.259 1.055 0.581 0.955 0.727 CB 1.524 77 residues pruned to eliminate duplicates Z: 7 4.632 1.754 0.300 0.482 0.833 0.667 CB 1.013 Z: 17 18.089 1.838 0.426 0.885 0.938 0.875 CA 1.328 17 residues pruned to eliminate duplicates Z: 15 7.091 1.686 0.736 0.460 0.786 0.571 CB 0.858 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 42 34.012 2.134 0.609 0.677 0.902 0.756 CB 1.457 42 residues pruned to eliminate duplicates Z: 83 59.143 2.260 0.896 0.608 0.890 0.622 CB 1.545 83 residues pruned to eliminate duplicates Z: 21 28.331 2.029 0.523 0.903 1.000 0.700 CB 1.461 21 residues pruned to eliminate duplicates Z: 21 28.675 2.024 0.695 0.908 0.950 0.650 CB 1.397 21 residues pruned to eliminate duplicates Z: 40 39.267 2.144 0.832 0.676 0.923 0.744 CB 1.474 40 residues pruned to eliminate duplicates Z: 30 42.827 2.137 0.971 0.831 0.966 0.759 CB 1.470 30 residues pruned to eliminate duplicates Z: 22 29.509 1.933 0.807 0.917 1.000 0.762 CB 1.301 22 residues pruned to eliminate duplicates Z: 30 40.998 2.142 0.932 0.802 0.966 0.759 CB 1.463 30 residues pruned to eliminate duplicates Z: 22 32.205 1.929 0.806 0.910 1.000 0.810 CB 1.430 22 residues pruned to eliminate duplicates Z: 41 42.865 2.156 0.917 0.732 0.950 0.750 CB 1.402 40 residues pruned to eliminate duplicates Z: 21 33.803 2.029 0.898 0.907 1.000 0.750 CB 1.395 21 residues pruned to eliminate duplicates Z: 30 39.590 2.129 0.904 0.804 0.966 0.690 CB 1.441 30 residues pruned to eliminate duplicates Z: 30 43.718 2.152 1.063 0.803 0.966 0.621 CB 1.454 30 residues pruned to eliminate duplicates Z: 30 38.149 2.147 0.902 0.796 0.931 0.655 CB 1.438 30 residues pruned to eliminate duplicates Z: 48 39.269 2.072 0.782 0.680 0.894 0.638 CB 1.471 48 residues pruned to eliminate duplicates Z: 23 27.078 1.986 0.793 0.780 1.000 0.545 CB 1.267 23 residues pruned to eliminate duplicates Z: 30 38.951 2.120 0.882 0.783 0.966 0.448 CB 1.464 30 residues pruned to eliminate duplicates Z: 33 35.325 2.070 0.958 0.770 0.938 0.469 CB 1.294 33 residues pruned to eliminate duplicates Z: 57 40.008 2.179 0.831 0.605 0.875 0.375 CB 1.387 57 residues pruned to eliminate duplicates Z: 30 40.627 2.141 1.038 0.813 0.966 0.552 CB 1.365 30 residues pruned to eliminate duplicates Z: 31 37.385 2.108 1.001 0.778 0.933 0.433 CB 1.357 31 residues pruned to eliminate duplicates Z: 40 41.757 2.179 0.933 0.701 0.897 0.692 CB 1.472 41 residues pruned to eliminate duplicates Z: 6 5.096 1.762 1.039 0.284 0.800 0.600 CA 1.011 6 residues pruned to eliminate duplicates Z: 32 37.126 2.072 0.912 0.785 0.935 0.581 CB 1.400 31 residues pruned to eliminate duplicates Z: 6 8.595 1.911 0.583 0.441 1.000 0.600 CB 1.350 6 residues pruned to eliminate duplicates Z: 58 49.651 2.287 0.839 0.547 0.930 0.649 CB 1.607 58 residues pruned to eliminate duplicates Z: 11 16.784 2.220 0.987 0.446 0.800 0.700 CB 1.589 11 residues pruned to eliminate duplicates Z: 10 29.751 2.389 1.098 0.608 1.000 0.778 CB 1.787 10 residues pruned to eliminate duplicates Z: 58 47.021 2.305 0.837 0.529 0.912 0.649 CB 1.566 58 residues pruned to eliminate duplicates Z: 67 47.193 2.255 0.827 0.528 0.864 0.621 CB 1.587 67 residues pruned to eliminate duplicates Z: 83 51.078 2.197 0.741 0.588 0.915 0.659 CB 1.481 83 residues pruned to eliminate duplicates Z: 21 16.024 2.146 0.625 0.420 0.750 0.500 CB 1.489 21 residues pruned to eliminate duplicates Z: 59 49.738 2.304 0.870 0.551 0.897 0.603 CB 1.609 59 residues pruned to eliminate duplicates Z: 50 42.944 2.305 0.912 0.526 0.878 0.633 CB 1.546 50 residues pruned to eliminate duplicates Z: 25 21.152 2.037 0.853 0.486 0.833 0.542 CB 1.392 25 residues pruned to eliminate duplicates Z: 82 49.108 2.200 0.750 0.584 0.889 0.617 CB 1.471 82 residues pruned to eliminate duplicates Z: 82 48.624 2.190 0.727 0.577 0.889 0.580 CB 1.492 82 residues pruned to eliminate duplicates Z: 63 48.664 2.307 0.831 0.545 0.903 0.645 CB 1.550 63 residues pruned to eliminate duplicates Z: 78 43.063 2.124 0.689 0.583 0.909 0.558 CB 1.389 78 residues pruned to eliminate duplicates Z: 91 62.570 2.239 0.865 0.630 0.922 0.567 CB 1.516 91 residues pruned to eliminate duplicates Z: 83 48.266 2.188 0.697 0.580 0.915 0.598 CB 1.453 83 residues pruned to eliminate duplicates Z: 85 50.566 2.182 0.749 0.578 0.905 0.679 CB 1.481 85 residues pruned to eliminate duplicates Z: 66 43.195 2.128 0.749 0.575 0.908 0.631 CB 1.474 66 residues pruned to eliminate duplicates Z: 47 43.040 2.371 0.796 0.515 0.913 0.587 CB 1.609 47 residues pruned to eliminate duplicates Z: 58 47.753 2.299 0.816 0.555 0.912 0.702 CB 1.574 58 residues pruned to eliminate duplicates Z: 33 35.737 2.345 0.862 0.549 0.875 0.625 CB 1.576 33 residues pruned to eliminate duplicates Z: 48 38.055 2.192 0.877 0.495 0.894 0.553 CB 1.517 48 residues pruned to eliminate duplicates Z: 40 40.812 2.279 0.955 0.533 0.897 0.615 CB 1.583 40 residues pruned to eliminate duplicates Z: 47 43.852 2.325 0.871 0.546 0.891 0.565 CB 1.595 47 residues pruned to eliminate duplicates Z: 70 40.757 2.140 0.720 0.564 0.884 0.681 CB 1.417 70 residues pruned to eliminate duplicates Z: 109 63.409 2.180 0.819 0.636 0.926 0.611 CB 1.464 110 residues pruned to eliminate duplicates Z: 10 24.472 2.157 1.071 0.848 1.000 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 55 37.689 2.184 0.631 0.564 0.907 0.593 CB 1.491 55 residues pruned to eliminate duplicates Z: 74 52.720 2.222 0.811 0.581 0.932 0.671 CB 1.523 74 residues pruned to eliminate duplicates Z: 56 49.438 2.339 0.941 0.551 0.891 0.564 CB 1.569 56 residues pruned to eliminate duplicates Z: 57 44.592 2.179 0.803 0.587 0.929 0.625 CB 1.503 57 residues pruned to eliminate duplicates Z: 65 43.911 2.111 0.805 0.577 0.938 0.578 CB 1.426 65 residues pruned to eliminate duplicates Z: 57 45.857 2.290 0.854 0.543 0.875 0.536 CB 1.582 57 residues pruned to eliminate duplicates Z: 64 51.501 2.275 0.905 0.546 0.921 0.619 CB 1.555 64 residues pruned to eliminate duplicates Z: 56 46.161 2.314 0.898 0.515 0.873 0.600 CB 1.600 56 residues pruned to eliminate duplicates Z: 94 61.432 2.224 0.911 0.610 0.903 0.559 CB 1.495 94 residues pruned to eliminate duplicates Z: 37 40.324 2.344 0.916 0.552 0.889 0.694 CB 1.600 37 residues pruned to eliminate duplicates Z: 57 41.705 2.146 0.806 0.563 0.929 0.643 CB 1.457 57 residues pruned to eliminate duplicates Z: 16 11.822 1.967 0.605 0.408 0.733 0.400 CB 1.452 16 residues pruned to eliminate duplicates Z: 21 18.955 2.075 0.805 0.420 0.850 0.450 CB 1.448 21 residues pruned to eliminate duplicates Z: 56 48.161 2.293 0.902 0.520 0.927 0.582 CB 1.574 56 residues pruned to eliminate duplicates Z: 95 60.207 2.364 0.753 0.556 0.862 0.617 CB 1.647 95 residues pruned to eliminate duplicates Z: 87 64.984 2.424 0.853 0.538 0.919 0.640 CB 1.636 87 residues pruned to eliminate duplicates Z: 128 66.981 2.317 0.791 0.486 0.898 0.591 CB 1.619 128 residues pruned to eliminate duplicates Z: 83 63.954 2.429 0.805 0.558 0.939 0.671 CB 1.622 83 residues pruned to eliminate duplicates Z: 100 58.983 2.336 0.784 0.510 0.879 0.646 CB 1.602 100 residues pruned to eliminate duplicates Z: 78 62.045 2.407 0.873 0.584 0.909 0.571 CB 1.592 78 residues pruned to eliminate duplicates Z: 61 54.434 2.430 0.819 0.543 0.900 0.600 CB 1.693 61 residues pruned to eliminate duplicates Z: 97 63.709 2.395 0.715 0.590 0.896 0.646 CB 1.621 97 residues pruned to eliminate duplicates Z: 81 48.221 2.310 0.653 0.489 0.913 0.588 CB 1.565 81 residues pruned to eliminate duplicates Z: 47 50.136 2.388 0.895 0.562 0.957 0.630 CB 1.609 47 residues pruned to eliminate duplicates Z: 41 41.797 2.393 0.755 0.517 0.950 0.625 CB 1.628 41 residues pruned to eliminate duplicates Z: 104 70.637 2.411 0.796 0.553 0.922 0.660 CB 1.655 104 residues pruned to eliminate duplicates Z: 47 47.152 2.405 0.859 0.538 0.935 0.543 CB 1.603 47 residues pruned to eliminate duplicates Z: 126 64.755 2.289 0.819 0.544 0.888 0.632 CB 1.500 126 residues pruned to eliminate duplicates Z: 125 65.265 2.312 0.767 0.555 0.879 0.645 CB 1.547 125 residues pruned to eliminate duplicates Z: 70 42.811 2.319 0.591 0.511 0.870 0.522 CB 1.590 70 residues pruned to eliminate duplicates Z: 110 66.574 2.351 0.761 0.527 0.908 0.679 CB 1.650 110 residues pruned to eliminate duplicates Z: 91 64.352 2.379 0.799 0.562 0.922 0.644 CB 1.617 91 residues pruned to eliminate duplicates Z: 110 66.462 2.381 0.727 0.548 0.899 0.633 CB 1.644 110 residues pruned to eliminate duplicates Z: 86 65.891 2.342 0.956 0.585 0.906 0.659 CB 1.588 86 residues pruned to eliminate duplicates Z: 85 67.888 2.390 0.963 0.527 0.952 0.607 CB 1.614 85 residues pruned to eliminate duplicates Z: 77 56.490 2.396 0.702 0.567 0.895 0.658 CB 1.665 77 residues pruned to eliminate duplicates Z: 56 53.520 2.404 0.889 0.544 0.909 0.545 CB 1.676 56 residues pruned to eliminate duplicates Z: 104 67.716 2.332 0.926 0.532 0.913 0.621 CB 1.578 111 residues pruned to eliminate duplicates Z: 6 7.234 1.717 0.992 0.422 0.800 0.600 C 1.283 6 residues pruned to eliminate duplicates Z: 78 52.773 2.364 0.774 0.499 0.870 0.584 CB 1.650 78 residues pruned to eliminate duplicates Z: 59 54.916 2.396 0.766 0.573 0.966 0.621 CB 1.645 59 residues pruned to eliminate duplicates Z: 69 53.726 2.363 0.734 0.584 0.926 0.588 CB 1.584 69 residues pruned to eliminate duplicates Z: 71 54.649 2.335 0.719 0.568 0.943 0.629 CB 1.616 71 residues pruned to eliminate duplicates Z: 79 58.027 2.346 0.787 0.585 0.897 0.628 CB 1.610 79 residues pruned to eliminate duplicates Z: 67 56.327 2.387 0.775 0.569 0.939 0.621 CB 1.629 67 residues pruned to eliminate duplicates Z: 61 52.900 2.388 0.758 0.576 0.933 0.667 CB 1.619 61 residues pruned to eliminate duplicates Z: 77 63.283 2.422 1.008 0.524 0.895 0.632 CB 1.629 77 residues pruned to eliminate duplicates Z: 64 53.721 2.355 0.817 0.583 0.921 0.651 CB 1.586 64 residues pruned to eliminate duplicates Z: 92 64.571 2.368 0.849 0.557 0.934 0.615 CB 1.566 92 residues pruned to eliminate duplicates Z: 61 54.775 2.436 0.871 0.512 0.917 0.650 CB 1.672 61 residues pruned to eliminate duplicates Z: 108 67.933 2.372 0.854 0.553 0.907 0.626 CB 1.565 108 residues pruned to eliminate duplicates Z: 79 56.535 2.348 0.877 0.531 0.910 0.628 CB 1.548 79 residues pruned to eliminate duplicates Z: 117 70.035 2.320 0.893 0.573 0.888 0.586 CB 1.554 117 residues pruned to eliminate duplicates Z: 132 70.623 2.320 0.877 0.512 0.893 0.618 CB 1.568 132 residues pruned to eliminate duplicates Z: 78 35.044 2.205 0.601 0.455 0.818 0.545 CB 1.449 78 residues pruned to eliminate duplicates Z: 29 18.283 2.185 0.134 0.587 0.857 0.643 CB 1.496 29 residues pruned to eliminate duplicates Z: 27 17.807 2.168 0.196 0.530 0.846 0.654 CB 1.545 27 residues pruned to eliminate duplicates Z: 103 68.919 2.336 0.902 0.600 0.922 0.657 CB 1.515 103 residues pruned to eliminate duplicates Z: 60 53.719 2.406 0.754 0.600 0.932 0.661 CB 1.616 60 residues pruned to eliminate duplicates Z: 49 34.802 2.229 0.714 0.523 0.854 0.604 CB 1.505 49 residues pruned to eliminate duplicates Z: 80 59.596 2.345 0.820 0.578 0.911 0.646 CB 1.599 80 residues pruned to eliminate duplicates Z: 60 54.792 2.349 0.840 0.609 0.949 0.661 CB 1.568 60 residues pruned to eliminate duplicates Z: 42 35.373 2.174 0.749 0.532 0.902 0.634 CB 1.560 42 residues pruned to eliminate duplicates Z: 65 39.125 2.231 0.716 0.545 0.875 0.547 CB 1.397 65 residues pruned to eliminate duplicates Z: 40 32.056 2.249 0.677 0.488 0.872 0.590 CB 1.581 40 residues pruned to eliminate duplicates Z: 27 23.454 2.039 0.587 0.610 0.962 0.577 CB 1.332 27 residues pruned to eliminate duplicates Z: 38 23.108 2.100 0.632 0.491 0.838 0.541 CB 1.335 38 residues pruned to eliminate duplicates Z: 27 31.238 2.263 0.568 0.643 0.962 0.692 CB 1.571 27 residues pruned to eliminate duplicates Z: 109 71.747 2.380 0.847 0.553 0.935 0.648 CB 1.595 109 residues pruned to eliminate duplicates Z: 25 25.216 2.063 0.527 0.670 1.000 0.708 CB 1.396 25 residues pruned to eliminate duplicates Z: 29 31.688 2.235 0.635 0.615 0.929 0.714 CB 1.583 29 residues pruned to eliminate duplicates Z: 79 58.772 2.348 0.884 0.544 0.910 0.641 CB 1.582 79 residues pruned to eliminate duplicates Z: 42 32.593 2.178 0.793 0.475 0.878 0.634 CB 1.523 42 residues pruned to eliminate duplicates Z: 43 32.124 2.211 0.655 0.519 0.905 0.571 CB 1.470 43 residues pruned to eliminate duplicates Z: 45 38.460 2.251 0.913 0.536 0.864 0.636 CB 1.505 45 residues pruned to eliminate duplicates Z: 82 57.324 2.291 0.905 0.510 0.938 0.617 CB 1.540 82 residues pruned to eliminate duplicates Z: 64 51.699 2.321 0.828 0.576 0.937 0.571 CB 1.524 64 residues pruned to eliminate duplicates Z: 31 21.882 2.055 0.818 0.403 0.867 0.467 CB 1.367 31 residues pruned to eliminate duplicates Z: 34 19.471 2.017 0.680 0.416 0.879 0.515 CB 1.243 34 residues pruned to eliminate duplicates Z: 24 22.024 2.131 0.795 0.468 0.870 0.609 CB 1.426 24 residues pruned to eliminate duplicates Z: 28 23.693 2.160 0.777 0.506 0.852 0.593 CB 1.386 28 residues pruned to eliminate duplicates Z: 17 24.494 2.336 0.915 0.363 0.875 0.562 CB 1.813 17 residues pruned to eliminate duplicates Z: 53 36.451 2.181 0.727 0.504 0.904 0.577 CB 1.478 53 residues pruned to eliminate duplicates Z: 29 21.246 2.108 0.753 0.418 0.929 0.536 CB 1.275 29 residues pruned to eliminate duplicates Z: 40 41.189 2.241 0.800 0.562 1.000 0.641 CB 1.540 40 residues pruned to eliminate duplicates Z: 21 22.029 2.145 0.898 0.305 0.950 0.600 CB 1.584 21 residues pruned to eliminate duplicates Z: 25 21.863 2.074 0.821 0.419 0.875 0.500 CB 1.469 25 residues pruned to eliminate duplicates Z: 17 23.576 2.336 0.952 0.352 0.875 0.625 CB 1.733 17 residues pruned to eliminate duplicates Z: 90 58.817 2.290 0.931 0.518 0.899 0.607 CB 1.541 90 residues pruned to eliminate duplicates Z: 16 28.600 2.358 0.921 0.401 1.000 0.533 CB 1.810 16 residues pruned to eliminate duplicates Z: 19 26.268 2.274 1.021 0.412 0.944 0.444 CB 1.563 19 residues pruned to eliminate duplicates Z: 41 29.209 2.115 0.703 0.423 0.900 0.625 CB 1.544 41 residues pruned to eliminate duplicates Z: 43 28.340 2.096 0.740 0.427 0.833 0.595 CB 1.552 43 residues pruned to eliminate duplicates Z: 21 24.136 2.243 0.932 0.410 0.900 0.500 CB 1.521 21 residues pruned to eliminate duplicates Z: 43 29.443 2.247 0.553 0.436 0.857 0.571 CB 1.623 43 residues pruned to eliminate duplicates Z: 34 23.647 2.043 0.828 0.396 0.939 0.576 CB 1.309 42 residues pruned to eliminate duplicates Z: 8 5.479 1.604 0.572 0.419 0.714 0.571 CA 1.252 Z: 6 6.044 1.548 0.600 0.296 1.000 0.600 C 1.371 6 residues pruned to eliminate duplicates Z: 6 4.816 1.527 0.257 0.423 1.000 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 8 9.688 1.772 0.364 0.724 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 9 12.125 1.808 0.552 0.638 0.875 0.750 CA 1.534 9 residues pruned to eliminate duplicates Z: 8 15.467 1.884 0.612 0.818 1.000 0.857 CA 1.460 8 residues pruned to eliminate duplicates Z: 16 10.565 1.667 0.610 0.514 0.867 0.533 CB 1.156 13 residues pruned to eliminate duplicates Z: 12 36.001 2.406 1.052 0.939 1.000 0.909 CB 1.528 12 residues pruned to eliminate duplicates Z: 13 38.699 2.392 1.214 0.868 1.000 0.833 CB 1.541 13 residues pruned to eliminate duplicates Z: 34 40.847 2.337 0.884 0.647 0.909 0.788 CB 1.549 23 residues pruned to eliminate duplicates Z: 12 35.642 2.397 0.953 0.933 1.000 0.909 CB 1.602 12 residues pruned to eliminate duplicates Z: 22 45.661 2.423 1.446 0.774 0.905 0.810 CB 1.458 22 residues pruned to eliminate duplicates Z: 22 40.470 2.422 1.245 0.757 0.905 0.762 CB 1.428 22 residues pruned to eliminate duplicates Z: 23 42.392 2.389 1.288 0.770 0.909 0.773 CB 1.433 23 residues pruned to eliminate duplicates Z: 23 44.186 2.389 1.240 0.785 0.955 0.727 CB 1.435 23 residues pruned to eliminate duplicates Z: 33 47.596 2.388 1.114 0.701 0.906 0.719 CB 1.532 34 residues pruned to eliminate duplicates Z: 13 42.766 2.438 1.297 0.945 1.000 1.000 CB 1.526 13 residues pruned to eliminate duplicates Z: 22 49.029 2.437 1.357 0.811 0.952 0.810 CB 1.491 22 residues pruned to eliminate duplicates Z: 21 51.282 2.446 1.401 0.813 0.950 0.850 CB 1.566 21 residues pruned to eliminate duplicates Z: 33 43.820 2.335 1.117 0.673 0.875 0.688 CB 1.527 32 residues pruned to eliminate duplicates Z: 17 33.248 2.351 1.181 0.747 0.938 0.750 CB 1.387 17 residues pruned to eliminate duplicates Z: 36 40.252 2.252 1.074 0.648 0.914 0.657 CB 1.388 36 residues pruned to eliminate duplicates Z: 6 7.043 1.791 0.602 0.455 0.800 0.600 C 1.436 6 residues pruned to eliminate duplicates Z: 33 37.162 2.361 0.991 0.609 0.875 0.656 CB 1.440 33 residues pruned to eliminate duplicates Z: 25 31.918 2.252 1.083 0.673 0.917 0.667 CB 1.291 25 residues pruned to eliminate duplicates Z: 30 28.773 2.113 0.880 0.689 0.931 0.690 CB 1.215 30 residues pruned to eliminate duplicates Z: 32 43.507 2.392 1.023 0.672 0.903 0.839 CB 1.526 33 residues pruned to eliminate duplicates Z: 7 4.192 1.867 0.392 0.303 0.667 0.667 CA 1.230 7 residues pruned to eliminate duplicates Z: 68 49.517 2.400 0.679 0.518 0.896 0.657 CB 1.647 68 residues pruned to eliminate duplicates Z: 10 21.061 2.355 0.875 0.535 0.889 0.778 CB 1.728 10 residues pruned to eliminate duplicates Z: 10 30.421 2.410 1.019 0.647 1.000 0.667 CB 1.817 10 residues pruned to eliminate duplicates 217 residues left after pruning, divided into chains as follows: A: 26 B: 191 CC for partial structure against native data = 35.10 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.742, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.754, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.768, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.773, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.779, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.780, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1678 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 45 36.621 2.182 0.786 0.546 0.909 0.705 CB 1.490 B: 82 49.740 2.158 0.759 0.586 0.901 0.605 CB 1.487 C: 87 70.819 2.423 0.975 0.586 0.895 0.663 CB 1.641 12 residues pruned to eliminate duplicates D: 104 67.328 2.346 0.874 0.589 0.903 0.641 CB 1.534 104 residues pruned to eliminate duplicates E: 77 52.215 2.372 0.630 0.538 0.895 0.605 CB 1.668 77 residues pruned to eliminate duplicates F: 22 44.559 2.353 1.454 0.780 0.905 0.714 CB 1.454 22 residues pruned to eliminate duplicates G: 10 27.025 2.106 1.184 0.816 1.000 0.444 CA 1.489 10 residues pruned to eliminate duplicates H: 67 53.253 2.343 0.736 0.592 0.924 0.576 CB 1.597 67 residues pruned to eliminate duplicates I: 10 17.324 2.217 0.917 0.814 0.667 0.556 CA 1.551 10 residues pruned to eliminate duplicates J: 15 39.048 2.195 1.297 0.902 1.000 0.786 CB 1.477 14 residues pruned to eliminate duplicates K: 21 32.035 2.023 0.755 0.915 1.000 0.700 CB 1.426 L: 32 41.199 2.395 0.882 0.650 0.903 0.742 CB 1.581 32 residues pruned to eliminate duplicates M: 43 35.454 2.266 0.686 0.465 0.929 0.619 CB 1.597 43 residues pruned to eliminate duplicates N: 60 53.559 2.393 0.865 0.573 0.932 0.644 CB 1.561 60 residues pruned to eliminate duplicates O: 11 21.800 2.183 1.139 0.768 0.800 0.400 CB 1.455 11 residues pruned to eliminate duplicates P: 14 33.170 2.206 0.957 0.917 1.000 1.000 CA 1.503 14 residues pruned to eliminate duplicates Q: 18 33.329 2.001 1.297 0.856 1.000 0.765 CB 1.298 15 residues pruned to eliminate duplicates R: 54 40.745 2.306 0.874 0.500 0.868 0.604 CB 1.493 54 residues pruned to eliminate duplicates S: 17 25.461 2.264 1.051 0.361 0.938 0.562 CB 1.698 21 residues pruned to eliminate duplicates T: 30 39.577 2.135 0.855 0.795 0.966 0.621 CB 1.484 21 residues pruned to eliminate duplicates U: 11 25.505 2.196 0.923 0.903 1.000 0.800 CB 1.361 11 residues pruned to eliminate duplicates V: 72 63.762 2.355 1.090 0.605 0.887 0.592 CB 1.568 72 residues pruned to eliminate duplicates W: 10 23.071 2.112 1.192 0.822 0.889 0.556 CA 1.414 10 residues pruned to eliminate duplicates X: 10 31.102 2.371 0.948 0.917 1.000 0.778 CB 1.584 10 residues pruned to eliminate duplicates Y: 67 57.566 2.371 0.785 0.594 0.955 0.515 CB 1.603 67 residues pruned to eliminate duplicates Z: 41 38.227 2.125 0.814 0.697 0.900 0.750 CB 1.455 43 residues pruned to eliminate duplicates Z: 66 59.833 2.388 0.903 0.602 0.892 0.615 CB 1.660 66 residues pruned to eliminate duplicates Z: 84 52.413 2.278 0.799 0.538 0.892 0.602 CB 1.517 84 residues pruned to eliminate duplicates Z: 22 31.654 1.900 0.986 0.874 0.952 0.571 CB 1.399 22 residues pruned to eliminate duplicates Z: 92 42.242 2.126 0.651 0.501 0.890 0.549 CB 1.416 92 residues pruned to eliminate duplicates Z: 49 46.368 2.270 1.009 0.560 0.896 0.667 CB 1.544 49 residues pruned to eliminate duplicates Z: 18 15.286 2.130 0.464 0.452 0.824 0.412 CB 1.516 18 residues pruned to eliminate duplicates Z: 11 23.284 2.227 0.549 0.886 1.000 0.700 CA 1.539 11 residues pruned to eliminate duplicates Z: 12 17.641 2.179 0.674 0.479 0.909 0.636 CB 1.639 12 residues pruned to eliminate duplicates Z: 13 17.966 2.053 0.161 0.925 1.000 0.917 CB 1.527 13 residues pruned to eliminate duplicates Z: 45 44.852 2.232 1.071 0.591 0.886 0.568 CB 1.512 45 residues pruned to eliminate duplicates Z: 46 33.425 2.114 0.966 0.522 0.844 0.578 CB 1.390 46 residues pruned to eliminate duplicates Z: 12 34.410 2.346 1.040 0.927 1.000 0.909 CB 1.519 12 residues pruned to eliminate duplicates Z: 19 13.258 2.007 0.726 0.344 0.722 0.611 N 1.479 19 residues pruned to eliminate duplicates Z: 64 43.160 2.139 0.813 0.604 0.889 0.571 CB 1.429 63 residues pruned to eliminate duplicates Z: 21 33.389 2.012 0.892 0.909 1.000 0.800 CB 1.392 21 residues pruned to eliminate duplicates Z: 46 37.719 2.258 1.066 0.535 0.844 0.578 CB 1.379 48 residues pruned to eliminate duplicates Z: 35 43.578 2.235 1.240 0.655 0.912 0.735 CB 1.418 34 residues pruned to eliminate duplicates Z: 13 37.413 2.348 1.213 0.941 1.000 0.917 CB 1.442 16 residues pruned to eliminate duplicates Z: 19 19.125 2.148 0.989 0.346 0.889 0.667 CB 1.403 19 residues pruned to eliminate duplicates Z: 10 27.348 2.314 0.805 0.911 1.000 0.889 CA 1.546 10 residues pruned to eliminate duplicates Z: 21 29.214 2.000 0.740 0.910 1.000 0.400 CB 1.331 21 residues pruned to eliminate duplicates Z: 68 50.854 2.315 0.799 0.563 0.910 0.582 CB 1.541 68 residues pruned to eliminate duplicates Z: 22 27.228 1.904 0.803 0.917 0.952 0.714 CB 1.283 22 residues pruned to eliminate duplicates Z: 13 21.930 2.057 0.349 0.916 1.000 0.833 CB 1.611 13 residues pruned to eliminate duplicates Z: 77 42.932 2.108 0.710 0.558 0.882 0.618 CB 1.464 75 residues pruned to eliminate duplicates Z: 111 59.526 2.147 0.788 0.612 0.909 0.636 CB 1.462 111 residues pruned to eliminate duplicates Z: 23 38.855 2.308 1.193 0.742 0.909 0.682 CB 1.449 23 residues pruned to eliminate duplicates Z: 13 35.423 2.335 1.112 0.938 1.000 1.000 CB 1.442 13 residues pruned to eliminate duplicates Z: 41 26.516 2.204 0.525 0.460 0.825 0.625 CB 1.576 41 residues pruned to eliminate duplicates Z: 10 23.503 2.211 0.559 0.897 1.000 0.778 CB 1.627 10 residues pruned to eliminate duplicates Z: 12 33.342 2.188 0.906 0.926 1.000 0.455 CA 1.690 12 residues pruned to eliminate duplicates Z: 11 19.212 2.178 0.160 0.930 1.000 0.900 CB 1.682 11 residues pruned to eliminate duplicates Z: 11 17.230 2.138 0.135 0.892 1.000 1.000 CB 1.613 11 residues pruned to eliminate duplicates Z: 67 40.084 2.083 0.773 0.581 0.894 0.652 CB 1.382 68 residues pruned to eliminate duplicates Z: 34 24.370 1.838 0.714 0.649 0.909 0.606 CB 1.289 34 residues pruned to eliminate duplicates Z: 54 42.501 2.271 0.888 0.512 0.830 0.528 CB 1.620 54 residues pruned to eliminate duplicates Z: 45 48.465 2.364 1.016 0.514 0.886 0.682 CB 1.705 45 residues pruned to eliminate duplicates Z: 22 24.031 2.222 0.280 0.649 1.000 0.571 CB 1.604 22 residues pruned to eliminate duplicates Z: 7 11.936 1.983 1.271 0.664 0.833 0.667 CB 1.115 Z: 94 64.597 2.343 0.972 0.556 0.882 0.602 CB 1.558 94 residues pruned to eliminate duplicates Z: 38 35.787 2.252 0.968 0.538 0.838 0.622 CB 1.526 38 residues pruned to eliminate duplicates Z: 8 22.965 2.123 0.856 0.864 1.000 0.857 CB 1.615 8 residues pruned to eliminate duplicates Z: 68 52.131 2.332 0.884 0.548 0.881 0.597 CB 1.571 68 residues pruned to eliminate duplicates Z: 18 19.971 2.289 0.883 0.325 0.824 0.529 CB 1.654 18 residues pruned to eliminate duplicates Z: 32 31.178 2.012 0.776 0.782 0.968 0.484 CB 1.264 32 residues pruned to eliminate duplicates Z: 9 10.912 1.769 0.567 0.581 0.875 0.625 CB 1.471 Z: 10 13.431 1.973 0.078 0.873 1.000 0.889 CA 1.534 10 residues pruned to eliminate duplicates Z: 23 25.601 2.266 0.874 0.493 0.864 0.591 CB 1.500 23 residues pruned to eliminate duplicates Z: 30 27.257 2.250 0.910 0.414 0.793 0.483 CB 1.624 30 residues pruned to eliminate duplicates Z: 10 12.049 1.882 1.612 0.535 0.667 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 17 20.167 2.107 0.902 0.555 0.875 0.625 CB 1.363 7 residues pruned to eliminate duplicates Z: 54 46.754 2.315 0.890 0.561 0.887 0.585 CB 1.561 54 residues pruned to eliminate duplicates Z: 10 24.468 2.363 0.800 0.893 0.889 0.667 CB 1.549 10 residues pruned to eliminate duplicates Z: 9 11.944 2.009 0.735 0.484 0.875 0.750 CB 1.407 8 residues pruned to eliminate duplicates Z: 21 30.051 2.026 0.641 0.908 1.000 0.800 CB 1.436 21 residues pruned to eliminate duplicates Z: 12 18.110 2.115 0.082 0.924 1.000 0.818 CA 1.676 12 residues pruned to eliminate duplicates Z: 37 17.233 1.996 0.755 0.332 0.694 0.472 CB 1.418 37 residues pruned to eliminate duplicates Z: 16 13.766 1.841 0.834 0.481 0.933 0.467 CB 1.149 16 residues pruned to eliminate duplicates Z: 55 36.549 2.199 0.844 0.489 0.833 0.611 CB 1.488 55 residues pruned to eliminate duplicates Z: 21 31.924 1.963 0.920 0.919 1.000 0.450 CB 1.335 21 residues pruned to eliminate duplicates Z: 9 27.195 2.290 0.738 0.913 1.000 0.875 CB 1.709 9 residues pruned to eliminate duplicates Z: 21 28.080 1.971 0.750 0.905 0.950 0.550 CB 1.364 21 residues pruned to eliminate duplicates Z: 27 30.475 2.161 0.975 0.513 0.885 0.462 CB 1.562 27 residues pruned to eliminate duplicates Z: 21 31.860 1.979 0.926 0.923 1.000 0.300 CB 1.314 21 residues pruned to eliminate duplicates Z: 8 8.243 1.655 0.634 0.471 1.000 0.714 CB 1.187 Z: 47 41.163 2.295 0.720 0.564 0.913 0.630 CB 1.582 47 residues pruned to eliminate duplicates Z: 11 23.157 2.141 1.138 0.544 0.900 0.800 CA 1.704 11 residues pruned to eliminate duplicates Z: 13 16.789 2.126 0.787 0.594 0.750 0.500 CB 1.555 13 residues pruned to eliminate duplicates Z: 8 5.155 1.827 0.506 0.534 0.714 0.571 CB 0.958 8 residues pruned to eliminate duplicates Z: 9 27.158 2.305 0.695 0.909 1.000 1.000 CA 1.744 9 residues pruned to eliminate duplicates Z: 21 30.751 2.018 0.694 0.903 1.000 0.800 CB 1.433 21 residues pruned to eliminate duplicates Z: 19 17.262 2.093 0.598 0.450 0.833 0.500 CB 1.536 19 residues pruned to eliminate duplicates Z: 13 36.344 2.199 1.300 0.925 1.000 0.917 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 7.136 1.695 0.403 0.480 0.750 0.667 CB 1.179 13 residues pruned to eliminate duplicates Z: 85 55.071 2.196 0.952 0.591 0.845 0.583 CB 1.520 85 residues pruned to eliminate duplicates Z: 6 5.501 1.546 0.202 0.598 1.000 1.000 CB 1.205 6 residues pruned to eliminate duplicates Z: 13 29.963 2.336 0.748 0.932 1.000 0.917 CB 1.478 13 residues pruned to eliminate duplicates Z: 16 18.220 2.077 0.821 0.522 0.867 0.600 CB 1.405 16 residues pruned to eliminate duplicates Z: 7 5.737 1.732 0.747 0.475 0.833 0.500 CB 0.953 Z: 48 46.287 2.373 0.975 0.521 0.894 0.468 CB 1.580 48 residues pruned to eliminate duplicates Z: 6 3.435 1.837 0.014 0.473 0.600 0.600 C 1.413 Z: 13 13.288 2.163 0.450 0.490 0.833 0.833 CB 1.483 13 residues pruned to eliminate duplicates Z: 9 7.760 2.005 0.516 0.461 0.750 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 13 18.434 2.031 0.845 0.478 1.000 0.417 CB 1.452 13 residues pruned to eliminate duplicates Z: 22 40.485 2.350 1.102 0.823 0.905 0.857 CB 1.494 21 residues pruned to eliminate duplicates Z: 17 18.589 2.087 0.426 0.808 0.812 0.688 CB 1.469 17 residues pruned to eliminate duplicates Z: 18 16.783 1.983 0.437 0.821 0.824 0.588 CB 1.313 18 residues pruned to eliminate duplicates 8 1.601 1.495 0.109 0.230 0.571 0.286 CB 0.875 ? Z: 15 20.156 2.120 1.069 0.499 0.857 0.429 CB 1.434 15 residues pruned to eliminate duplicates Z: 49 36.790 2.299 0.818 0.443 0.792 0.562 CB 1.702 49 residues pruned to eliminate duplicates Z: 19 15.155 2.044 0.663 0.520 0.833 0.611 CB 1.236 19 residues pruned to eliminate duplicates Z: 61 65.807 2.413 0.983 0.579 0.983 0.667 CB 1.673 61 residues pruned to eliminate duplicates Z: 6 5.024 1.739 0.276 0.832 1.000 0.600 CB 0.760 6 residues pruned to eliminate duplicates Z: 59 41.520 2.201 0.797 0.504 0.879 0.569 CB 1.561 59 residues pruned to eliminate duplicates Z: 13 21.095 2.043 0.445 0.923 1.000 0.750 CB 1.449 13 residues pruned to eliminate duplicates Z: 16 25.142 2.186 0.973 0.566 0.867 0.733 CB 1.629 16 residues pruned to eliminate duplicates Z: 45 23.417 2.018 0.714 0.451 0.773 0.455 CB 1.390 45 residues pruned to eliminate duplicates Z: 14 31.489 2.193 0.974 0.885 1.000 0.846 CB 1.456 14 residues pruned to eliminate duplicates Z: 25 16.386 2.037 0.430 0.464 0.792 0.542 CB 1.505 25 residues pruned to eliminate duplicates Z: 64 46.060 2.235 0.745 0.598 0.905 0.508 CB 1.498 64 residues pruned to eliminate duplicates Z: 47 43.485 2.309 0.807 0.532 0.913 0.609 CB 1.631 47 residues pruned to eliminate duplicates Z: 31 42.333 2.111 0.901 0.820 0.967 0.767 CB 1.509 31 residues pruned to eliminate duplicates Z: 7 10.623 1.726 0.877 0.521 1.000 0.667 CA 1.311 8 residues pruned to eliminate duplicates Z: 7 9.840 1.714 0.701 0.863 1.000 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 44 46.131 2.267 1.008 0.574 0.930 0.581 CB 1.547 44 residues pruned to eliminate duplicates Z: 88 62.534 2.353 0.719 0.545 0.954 0.632 CB 1.663 161 residues pruned to eliminate duplicates Z: 7 9.143 1.896 0.836 0.653 1.000 0.500 CB 0.930 7 residues pruned to eliminate duplicates Z: 79 53.594 2.321 0.898 0.554 0.846 0.577 CB 1.544 79 residues pruned to eliminate duplicates Z: 19 17.607 2.155 0.924 0.312 0.889 0.444 CB 1.387 19 residues pruned to eliminate duplicates Z: 13 10.049 1.904 0.441 0.372 0.917 0.583 CA 1.324 13 residues pruned to eliminate duplicates Z: 12 17.782 2.102 0.237 0.921 1.000 0.727 CB 1.451 12 residues pruned to eliminate duplicates Z: 26 15.485 1.802 0.414 0.646 0.920 0.600 CB 1.153 Z: 20 23.736 1.839 0.700 0.907 1.000 0.526 CB 1.237 20 residues pruned to eliminate duplicates Z: 6 7.006 1.933 -0.205 0.837 1.000 1.000 CB 1.526 Z: 18 9.707 1.706 0.577 0.483 0.765 0.588 CB 1.164 18 residues pruned to eliminate duplicates Z: 8 5.328 1.634 0.586 0.711 0.571 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 16 21.236 2.258 0.680 0.560 0.867 0.667 CB 1.573 16 residues pruned to eliminate duplicates Z: 83 68.115 2.413 0.991 0.565 0.927 0.671 CB 1.586 83 residues pruned to eliminate duplicates Z: 30 50.078 2.468 0.941 0.596 1.000 0.690 CB 1.771 30 residues pruned to eliminate duplicates Z: 20 18.498 1.888 0.576 0.704 0.947 0.684 CB 1.250 14 residues pruned to eliminate duplicates Z: 9 24.234 2.311 0.913 0.632 1.000 0.875 CA 1.713 Z: 63 51.393 2.348 0.744 0.591 0.952 0.565 CB 1.536 63 residues pruned to eliminate duplicates Z: 8 11.621 1.762 0.330 0.782 1.000 0.857 CB 1.461 8 residues pruned to eliminate duplicates Z: 10 23.034 2.107 0.872 0.865 1.000 0.667 CA 1.426 10 residues pruned to eliminate duplicates Z: 10 9.957 1.781 0.299 0.917 0.889 0.889 CB 1.139 10 residues pruned to eliminate duplicates Z: 24 19.821 2.115 0.165 0.624 0.957 0.652 CB 1.560 24 residues pruned to eliminate duplicates Z: 82 45.559 2.136 0.739 0.560 0.852 0.556 CB 1.510 114 residues pruned to eliminate duplicates Z: 8 11.081 1.739 0.815 0.866 0.857 0.571 CB 1.133 Z: 22 25.942 2.069 0.850 0.521 0.952 0.524 CB 1.520 22 residues pruned to eliminate duplicates Z: 6 5.868 1.737 0.192 0.627 0.800 0.800 N 1.406 Z: 67 50.663 2.334 0.967 0.498 0.879 0.561 CB 1.549 67 residues pruned to eliminate duplicates Z: 21 27.058 1.999 0.539 0.904 1.000 0.850 CA 1.401 21 residues pruned to eliminate duplicates Z: 31 17.814 1.808 0.544 0.625 0.933 0.667 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 5.642 1.776 0.235 0.522 1.000 0.600 CB 1.125 4 residues pruned to eliminate duplicates Z: 8 8.228 1.613 0.719 0.496 0.857 0.714 CB 1.315 8 residues pruned to eliminate duplicates Z: 19 10.823 1.760 0.538 0.464 0.833 0.500 CB 1.173 19 residues pruned to eliminate duplicates Z: 15 14.255 2.041 0.857 0.498 0.786 0.571 CB 1.283 15 residues pruned to eliminate duplicates Z: 17 19.174 2.033 0.528 0.820 0.875 0.625 CB 1.336 17 residues pruned to eliminate duplicates Z: 14 6.178 1.872 0.039 0.431 0.923 0.538 CB 1.025 7 residues pruned to eliminate duplicates Z: 14 26.456 2.091 0.999 0.925 1.000 0.923 CB 1.232 Z: 9 7.695 1.790 0.755 0.372 0.750 0.500 CB 1.324 9 residues pruned to eliminate duplicates Z: 22 25.748 1.894 0.596 0.892 1.000 0.857 CB 1.335 22 residues pruned to eliminate duplicates Z: 20 15.450 1.952 0.626 0.370 0.789 0.474 N 1.625 20 residues pruned to eliminate duplicates Z: 35 17.919 1.737 0.736 0.494 0.912 0.471 CB 1.124 31 residues pruned to eliminate duplicates Z: 8 10.529 1.403 0.906 0.802 1.000 0.429 CA 1.143 8 residues pruned to eliminate duplicates Z: 7 5.315 1.573 0.172 0.600 1.000 0.667 CB 1.071 Z: 7 6.818 1.891 0.226 0.814 0.833 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 6 8.129 1.765 0.442 0.784 0.800 0.600 N 1.390 6 residues pruned to eliminate duplicates Z: 48 30.897 2.263 0.422 0.531 0.872 0.532 CB 1.557 48 residues pruned to eliminate duplicates Z: 7 10.718 1.751 1.469 0.568 0.667 0.667 C 1.421 7 residues pruned to eliminate duplicates Z: 46 51.935 2.418 1.037 0.560 0.911 0.600 CB 1.628 46 residues pruned to eliminate duplicates Z: 7 3.896 1.831 -0.422 0.728 0.833 0.833 N 1.468 Z: 26 16.683 1.929 0.780 0.370 0.840 0.520 CB 1.330 24 residues pruned to eliminate duplicates Z: 6 3.349 1.747 0.224 0.836 0.800 0.600 CB 0.656 6 residues pruned to eliminate duplicates Z: 100 68.304 2.354 0.897 0.573 0.899 0.636 CB 1.594 100 residues pruned to eliminate duplicates Z: 10 6.913 1.780 -0.153 0.882 1.000 0.778 CB 1.106 10 residues pruned to eliminate duplicates Z: 31 24.597 2.193 0.623 0.464 0.867 0.600 CB 1.511 31 residues pruned to eliminate duplicates Z: 7 9.066 1.711 1.208 0.692 0.833 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 17 30.025 2.035 1.041 0.822 1.000 0.812 CA 1.367 14 residues pruned to eliminate duplicates Z: 7 4.444 1.673 0.777 0.561 0.833 0.667 CB 0.690 7 residues pruned to eliminate duplicates Z: 23 19.106 1.743 0.719 0.634 1.000 0.636 CB 1.199 23 residues pruned to eliminate duplicates Z: 23 15.950 1.764 0.561 0.564 0.909 0.682 CB 1.277 23 residues pruned to eliminate duplicates Z: 13 14.492 1.811 0.668 0.481 0.917 0.333 CB 1.541 Z: 16 25.443 2.171 0.963 0.570 0.933 0.533 CB 1.544 6 residues pruned to eliminate duplicates Z: 60 46.206 2.212 0.724 0.583 0.932 0.644 CB 1.563 94 residues pruned to eliminate duplicates Z: 32 48.809 2.399 1.138 0.686 0.935 0.806 CB 1.541 37 residues pruned to eliminate duplicates Z: 6 5.854 1.879 0.326 0.582 1.000 0.600 CB 0.971 Z: 6 2.808 1.808 0.036 0.413 0.600 0.400 CB 1.224 Z: 6 6.136 1.694 0.201 0.642 1.000 0.400 N 1.181 6 residues pruned to eliminate duplicates Z: 10 10.144 1.791 0.185 0.899 1.000 1.000 CB 1.139 7 1.335 1.789 -0.102 0.308 0.667 0.333 CB 0.630 ? Z: 87 56.317 2.175 0.828 0.601 0.942 0.581 CB 1.473 87 residues pruned to eliminate duplicates Z: 45 38.734 2.256 0.826 0.552 0.886 0.682 CB 1.520 45 residues pruned to eliminate duplicates Z: 21 28.511 2.007 0.638 0.900 1.000 0.800 CB 1.385 21 residues pruned to eliminate duplicates Z: 10 10.311 2.008 0.723 0.560 0.667 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 6 3.130 1.505 0.899 0.483 0.600 0.600 CB 0.831 Z: 17 22.736 2.272 0.993 0.341 0.875 0.625 CB 1.706 17 residues pruned to eliminate duplicates Z: 9 19.892 2.151 0.715 0.656 1.000 0.750 CA 1.649 9 residues pruned to eliminate duplicates Z: 32 48.367 2.376 1.145 0.643 0.935 0.613 CB 1.594 32 residues pruned to eliminate duplicates Z: 8 13.902 1.924 0.883 0.483 1.000 0.571 CA 1.475 8 residues pruned to eliminate duplicates Z: 11 5.582 1.677 0.424 0.365 0.700 0.400 C 1.220 9 residues pruned to eliminate duplicates Z: 13 17.356 2.021 0.684 0.521 1.000 0.667 CB 1.441 13 residues pruned to eliminate duplicates Z: 10 8.813 1.819 0.764 0.471 0.778 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 21 21.054 1.918 0.304 0.908 0.950 0.850 CA 1.407 21 residues pruned to eliminate duplicates Z: 10 6.493 1.758 -0.190 0.912 1.000 1.000 CB 1.077 10 residues pruned to eliminate duplicates Z: 16 19.618 2.140 0.376 0.740 0.933 0.467 CB 1.487 16 residues pruned to eliminate duplicates Z: 39 43.418 2.334 1.113 0.553 0.842 0.632 CB 1.611 39 residues pruned to eliminate duplicates Z: 21 15.104 1.975 0.875 0.517 0.750 0.350 CB 1.195 21 residues pruned to eliminate duplicates Z: 70 46.604 2.205 0.786 0.573 0.899 0.638 CB 1.478 70 residues pruned to eliminate duplicates Z: 9 9.637 1.635 0.539 0.610 1.000 0.625 CB 1.220 9 residues pruned to eliminate duplicates Z: 50 46.479 2.307 0.836 0.549 0.959 0.592 CB 1.557 94 residues pruned to eliminate duplicates Z: 44 35.250 2.363 0.604 0.462 0.884 0.558 CB 1.669 44 residues pruned to eliminate duplicates Z: 12 2.420 1.204 0.320 0.353 0.727 0.364 CB 0.741 12 residues pruned to eliminate duplicates Z: 19 23.433 1.912 0.603 0.833 1.000 0.667 CB 1.351 19 residues pruned to eliminate duplicates Z: 9 6.534 1.694 -0.072 0.891 1.000 0.625 CB 1.056 8 residues pruned to eliminate duplicates Z: 10 7.513 1.767 0.158 0.490 1.000 0.444 CB 1.235 Z: 19 26.617 2.388 0.537 0.573 0.944 0.833 CB 1.687 19 residues pruned to eliminate duplicates Z: 9 15.584 1.974 0.717 0.856 1.000 0.875 CA 1.199 Z: 13 5.336 1.354 0.468 0.416 0.833 0.333 CA 1.016 Z: 9 2.094 1.722 -0.064 0.444 0.750 0.375 CB 0.648 Z: 26 33.520 2.326 1.077 0.524 0.840 0.680 CB 1.613 26 residues pruned to eliminate duplicates Z: 7 13.778 1.857 0.878 0.741 1.000 1.000 CA 1.300 Z: 17 15.654 2.080 0.567 0.421 0.812 0.500 CB 1.604 17 residues pruned to eliminate duplicates Z: 10 7.030 1.680 0.451 0.538 1.000 0.667 CB 0.927 Z: 22 35.544 2.310 1.224 0.529 0.905 0.619 CB 1.622 22 residues pruned to eliminate duplicates Z: 6 3.641 1.501 0.304 0.383 1.000 0.400 N 0.942 Z: 11 13.521 1.727 0.591 0.932 1.000 0.800 CB 1.087 11 residues pruned to eliminate duplicates Z: 25 25.702 2.160 0.743 0.548 0.875 0.708 CB 1.519 25 residues pruned to eliminate duplicates Z: 19 18.637 1.786 0.559 0.837 1.000 0.833 CB 1.181 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 19.225 2.032 0.914 0.556 0.833 0.556 CB 1.325 19 residues pruned to eliminate duplicates Z: 20 16.169 1.933 0.870 0.420 0.947 0.526 CB 1.177 20 residues pruned to eliminate duplicates Z: 7 7.082 1.719 1.068 0.294 0.833 0.333 CB 1.228 7 residues pruned to eliminate duplicates Z: 15 18.259 2.048 0.973 0.462 0.929 0.429 CB 1.352 21 residues pruned to eliminate duplicates Z: 6 7.976 1.573 0.966 0.440 1.000 0.800 CA 1.228 6 residues pruned to eliminate duplicates Z: 17 16.805 2.024 0.924 0.448 0.812 0.375 CB 1.401 17 residues pruned to eliminate duplicates Z: 10 19.141 2.125 1.071 0.431 1.000 0.556 CA 1.557 10 residues pruned to eliminate duplicates Z: 18 17.451 2.046 0.773 0.456 0.941 0.471 CB 1.297 18 residues pruned to eliminate duplicates Z: 15 16.796 2.043 0.639 0.475 1.000 0.429 CB 1.375 15 residues pruned to eliminate duplicates Z: 14 15.524 2.145 0.724 0.512 0.846 0.538 CB 1.360 14 residues pruned to eliminate duplicates Z: 8 13.579 1.948 0.916 0.783 1.000 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 9.297 2.018 1.007 0.695 0.833 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 7 8.189 1.897 1.271 0.607 0.833 0.667 CB 0.841 7 residues pruned to eliminate duplicates Z: 8 9.444 1.951 1.109 0.653 0.714 0.714 CB 1.053 8 residues pruned to eliminate duplicates Z: 16 13.254 1.871 0.757 0.503 0.800 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 28 17.528 1.921 0.763 0.496 0.852 0.481 CB 1.174 28 residues pruned to eliminate duplicates Z: 15 11.461 1.848 0.858 0.515 0.786 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 11 7.712 1.681 0.466 0.480 0.800 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 8 10.879 1.838 0.440 0.671 0.857 0.714 CB 1.548 8 residues pruned to eliminate duplicates Z: 19 14.329 1.767 0.732 0.478 0.889 0.611 CB 1.269 19 residues pruned to eliminate duplicates Z: 9 10.170 1.718 0.653 0.583 0.875 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 9 10.802 1.784 0.454 0.616 1.000 0.625 CB 1.320 10 residues pruned to eliminate duplicates Z: 21 29.981 1.995 0.677 0.894 1.000 0.800 CB 1.437 21 residues pruned to eliminate duplicates Z: 32 36.266 2.084 0.824 0.772 0.935 0.677 CB 1.440 32 residues pruned to eliminate duplicates Z: 31 37.252 2.134 0.800 0.808 0.933 0.733 CB 1.450 31 residues pruned to eliminate duplicates Z: 54 40.561 2.133 0.785 0.624 0.906 0.660 CB 1.437 62 residues pruned to eliminate duplicates Z: 21 27.167 2.008 0.561 0.915 1.000 0.800 CB 1.370 21 residues pruned to eliminate duplicates Z: 31 38.904 2.092 0.969 0.785 0.933 0.633 CB 1.438 31 residues pruned to eliminate duplicates Z: 89 57.362 2.202 0.888 0.596 0.898 0.614 CB 1.495 89 residues pruned to eliminate duplicates Z: 111 58.548 2.138 0.721 0.633 0.927 0.600 CB 1.444 111 residues pruned to eliminate duplicates Z: 32 38.649 2.082 1.009 0.794 0.935 0.484 CB 1.371 32 residues pruned to eliminate duplicates Z: 41 43.300 2.144 0.866 0.716 0.950 0.700 CB 1.481 41 residues pruned to eliminate duplicates Z: 32 34.684 2.104 0.861 0.770 0.903 0.516 CB 1.387 32 residues pruned to eliminate duplicates Z: 86 60.344 2.212 0.883 0.622 0.918 0.600 CB 1.526 86 residues pruned to eliminate duplicates Z: 41 44.269 2.151 0.976 0.705 0.925 0.625 CB 1.478 41 residues pruned to eliminate duplicates Z: 42 40.554 2.142 0.766 0.704 0.927 0.634 CB 1.501 43 residues pruned to eliminate duplicates Z: 21 30.337 2.027 0.696 0.906 1.000 0.750 CB 1.404 21 residues pruned to eliminate duplicates Z: 33 38.584 2.033 0.925 0.765 0.969 0.500 CB 1.422 33 residues pruned to eliminate duplicates Z: 86 55.456 2.227 0.831 0.611 0.882 0.635 CB 1.505 86 residues pruned to eliminate duplicates Z: 32 37.187 2.065 1.001 0.775 0.935 0.613 CB 1.355 32 residues pruned to eliminate duplicates Z: 21 31.434 1.990 0.862 0.910 1.000 0.550 CB 1.345 21 residues pruned to eliminate duplicates Z: 31 36.440 2.085 0.912 0.771 0.933 0.500 CB 1.407 31 residues pruned to eliminate duplicates Z: 40 42.916 2.172 0.890 0.709 0.923 0.641 CB 1.500 40 residues pruned to eliminate duplicates Z: 95 58.475 2.189 0.822 0.606 0.904 0.606 CB 1.512 95 residues pruned to eliminate duplicates Z: 6 4.608 1.734 1.052 0.347 0.600 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 32 35.479 2.064 0.927 0.781 0.935 0.548 CB 1.337 32 residues pruned to eliminate duplicates Z: 93 55.525 2.195 0.838 0.570 0.902 0.598 CB 1.487 93 residues pruned to eliminate duplicates Z: 112 57.476 2.153 0.753 0.611 0.919 0.613 CB 1.416 112 residues pruned to eliminate duplicates Z: 87 56.597 2.208 0.812 0.589 0.919 0.628 CB 1.524 87 residues pruned to eliminate duplicates Z: 86 60.881 2.253 0.924 0.617 0.894 0.576 CB 1.526 86 residues pruned to eliminate duplicates Z: 86 59.436 2.209 0.899 0.619 0.906 0.647 CB 1.516 86 residues pruned to eliminate duplicates Z: 86 56.459 2.240 0.811 0.604 0.906 0.600 CB 1.509 86 residues pruned to eliminate duplicates Z: 93 60.393 2.216 0.908 0.596 0.902 0.587 CB 1.506 93 residues pruned to eliminate duplicates Z: 57 43.211 2.312 0.863 0.500 0.875 0.536 CB 1.532 57 residues pruned to eliminate duplicates Z: 93 61.547 2.218 0.897 0.599 0.924 0.620 CB 1.502 93 residues pruned to eliminate duplicates Z: 59 45.422 2.289 0.820 0.514 0.897 0.621 CB 1.575 59 residues pruned to eliminate duplicates Z: 58 41.978 2.250 0.848 0.505 0.877 0.561 CB 1.516 58 residues pruned to eliminate duplicates Z: 87 61.492 2.245 0.890 0.610 0.919 0.570 CB 1.533 87 residues pruned to eliminate duplicates Z: 55 35.919 2.234 0.815 0.470 0.870 0.574 CB 1.429 55 residues pruned to eliminate duplicates Z: 58 48.785 2.290 0.886 0.552 0.912 0.596 CB 1.559 58 residues pruned to eliminate duplicates Z: 58 46.047 2.311 0.881 0.526 0.877 0.614 CB 1.559 58 residues pruned to eliminate duplicates Z: 42 39.472 2.329 0.823 0.525 0.878 0.707 CB 1.613 42 residues pruned to eliminate duplicates Z: 82 44.377 2.152 0.609 0.553 0.914 0.593 CB 1.480 82 residues pruned to eliminate duplicates Z: 84 51.105 2.181 0.775 0.588 0.904 0.627 CB 1.474 84 residues pruned to eliminate duplicates Z: 63 51.215 2.286 0.801 0.558 0.935 0.645 CB 1.597 63 residues pruned to eliminate duplicates Z: 47 43.174 2.272 0.897 0.545 0.891 0.609 CB 1.586 47 residues pruned to eliminate duplicates Z: 48 42.826 2.310 0.823 0.563 0.915 0.638 CB 1.525 48 residues pruned to eliminate duplicates Z: 56 50.136 2.326 0.902 0.570 0.909 0.673 CB 1.571 56 residues pruned to eliminate duplicates Z: 84 49.661 2.161 0.813 0.578 0.892 0.627 CB 1.447 84 residues pruned to eliminate duplicates Z: 65 44.534 2.114 0.765 0.599 0.953 0.641 CB 1.424 65 residues pruned to eliminate duplicates Z: 39 43.554 2.278 0.912 0.557 0.947 0.684 CB 1.620 39 residues pruned to eliminate duplicates Z: 40 39.491 2.253 0.882 0.537 0.897 0.538 CB 1.602 40 residues pruned to eliminate duplicates Z: 66 42.417 2.115 0.708 0.609 0.908 0.662 CB 1.447 66 residues pruned to eliminate duplicates Z: 38 38.657 2.236 0.986 0.549 0.892 0.676 CB 1.530 38 residues pruned to eliminate duplicates Z: 62 50.461 2.303 0.857 0.542 0.902 0.623 CB 1.607 62 residues pruned to eliminate duplicates Z: 51 44.887 2.348 0.843 0.528 0.900 0.660 CB 1.585 51 residues pruned to eliminate duplicates Z: 50 42.945 2.237 0.876 0.529 0.898 0.653 CB 1.583 50 residues pruned to eliminate duplicates Z: 83 46.491 2.149 0.704 0.575 0.902 0.549 CB 1.446 83 residues pruned to eliminate duplicates Z: 36 36.855 2.165 1.005 0.516 0.886 0.571 CB 1.595 36 residues pruned to eliminate duplicates Z: 87 58.725 2.206 0.861 0.603 0.930 0.465 CB 1.503 87 residues pruned to eliminate duplicates Z: 66 42.589 2.129 0.736 0.582 0.908 0.600 CB 1.455 66 residues pruned to eliminate duplicates Z: 58 42.153 2.144 0.702 0.590 0.947 0.596 CB 1.482 58 residues pruned to eliminate duplicates Z: 84 46.828 2.116 0.780 0.563 0.867 0.590 CB 1.480 84 residues pruned to eliminate duplicates Z: 40 43.792 2.271 1.050 0.544 0.897 0.513 CB 1.608 40 residues pruned to eliminate duplicates Z: 56 48.108 2.325 0.888 0.548 0.873 0.673 CB 1.615 56 residues pruned to eliminate duplicates Z: 39 44.265 2.295 1.003 0.568 0.921 0.605 CB 1.588 39 residues pruned to eliminate duplicates Z: 80 45.975 2.154 0.721 0.559 0.886 0.608 CB 1.488 80 residues pruned to eliminate duplicates Z: 56 40.194 2.249 0.881 0.497 0.873 0.600 CB 1.472 56 residues pruned to eliminate duplicates Z: 39 46.979 2.299 1.068 0.589 0.921 0.684 CB 1.598 39 residues pruned to eliminate duplicates Z: 47 43.628 2.250 0.979 0.562 0.891 0.630 CB 1.526 47 residues pruned to eliminate duplicates Z: 39 38.153 2.218 0.985 0.541 0.868 0.579 CB 1.555 39 residues pruned to eliminate duplicates Z: 74 45.238 2.121 0.791 0.579 0.890 0.616 CB 1.450 74 residues pruned to eliminate duplicates Z: 55 46.853 2.292 0.947 0.525 0.870 0.704 CB 1.601 55 residues pruned to eliminate duplicates Z: 40 39.682 2.217 0.917 0.565 0.923 0.641 CB 1.521 40 residues pruned to eliminate duplicates Z: 18 20.906 2.051 0.970 0.620 0.882 0.706 CB 1.270 18 residues pruned to eliminate duplicates Z: 80 62.622 2.385 0.852 0.520 0.924 0.620 CB 1.693 80 residues pruned to eliminate duplicates Z: 129 72.390 2.315 0.827 0.519 0.898 0.633 CB 1.652 129 residues pruned to eliminate duplicates Z: 105 70.060 2.385 0.810 0.550 0.904 0.712 CB 1.677 105 residues pruned to eliminate duplicates Z: 43 44.992 2.400 0.943 0.510 0.905 0.571 CB 1.630 43 residues pruned to eliminate duplicates Z: 68 51.167 2.372 0.655 0.569 0.896 0.612 CB 1.664 68 residues pruned to eliminate duplicates Z: 89 48.850 2.263 0.653 0.500 0.898 0.568 CB 1.551 89 residues pruned to eliminate duplicates Z: 15 29.223 2.436 1.048 0.511 0.929 0.643 CB 1.668 15 residues pruned to eliminate duplicates Z: 57 49.168 2.379 0.835 0.539 0.911 0.643 CB 1.591 57 residues pruned to eliminate duplicates Z: 40 43.825 2.405 0.844 0.543 0.949 0.564 CB 1.598 40 residues pruned to eliminate duplicates Z: 40 47.802 2.376 0.911 0.552 0.949 0.615 CB 1.689 40 residues pruned to eliminate duplicates Z: 80 49.868 2.347 0.661 0.510 0.886 0.582 CB 1.609 80 residues pruned to eliminate duplicates Z: 40 49.037 2.412 0.913 0.555 0.974 0.692 CB 1.655 40 residues pruned to eliminate duplicates Z: 64 50.446 2.356 0.747 0.558 0.921 0.603 CB 1.586 64 residues pruned to eliminate duplicates Z: 121 67.551 2.305 0.916 0.508 0.858 0.575 CB 1.614 121 residues pruned to eliminate duplicates Z: 136 73.741 2.325 0.750 0.579 0.889 0.593 CB 1.626 136 residues pruned to eliminate duplicates Z: 68 46.650 2.334 0.656 0.547 0.881 0.597 CB 1.599 68 residues pruned to eliminate duplicates Z: 85 55.415 2.300 0.766 0.538 0.893 0.583 CB 1.606 85 residues pruned to eliminate duplicates Z: 87 53.753 2.317 0.757 0.512 0.895 0.593 CB 1.572 87 residues pruned to eliminate duplicates Z: 46 50.270 2.382 0.967 0.571 0.933 0.622 CB 1.600 46 residues pruned to eliminate duplicates Z: 121 60.585 2.290 0.796 0.505 0.842 0.625 CB 1.589 100 residues pruned to eliminate duplicates Z: 10 24.404 2.350 1.138 0.804 0.889 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 122 70.057 2.307 0.871 0.567 0.901 0.587 CB 1.536 122 residues pruned to eliminate duplicates Z: 39 44.090 2.389 1.064 0.513 0.868 0.605 CB 1.649 39 residues pruned to eliminate duplicates Z: 94 71.469 2.415 0.956 0.530 0.925 0.591 CB 1.647 94 residues pruned to eliminate duplicates Z: 67 52.383 2.348 0.721 0.593 0.924 0.621 CB 1.580 67 residues pruned to eliminate duplicates Z: 78 59.981 2.374 0.768 0.564 0.948 0.597 CB 1.615 78 residues pruned to eliminate duplicates Z: 86 63.113 2.286 0.947 0.618 0.894 0.624 CB 1.539 86 residues pruned to eliminate duplicates Z: 86 62.466 2.349 0.900 0.550 0.894 0.647 CB 1.617 86 residues pruned to eliminate duplicates Z: 101 67.768 2.353 0.840 0.587 0.920 0.600 CB 1.565 101 residues pruned to eliminate duplicates Z: 73 48.168 2.287 0.699 0.565 0.903 0.639 CB 1.520 73 residues pruned to eliminate duplicates Z: 88 65.424 2.351 1.015 0.522 0.897 0.621 CB 1.616 88 residues pruned to eliminate duplicates Z: 101 64.798 2.307 0.917 0.534 0.910 0.650 CB 1.557 101 residues pruned to eliminate duplicates Z: 96 60.447 2.348 0.826 0.521 0.884 0.589 CB 1.603 96 residues pruned to eliminate duplicates Z: 66 55.383 2.394 0.964 0.532 0.892 0.615 CB 1.587 66 residues pruned to eliminate duplicates Z: 107 72.373 2.387 0.910 0.545 0.906 0.632 CB 1.629 107 residues pruned to eliminate duplicates Z: 67 59.623 2.374 0.886 0.590 0.924 0.697 CB 1.627 67 residues pruned to eliminate duplicates Z: 62 58.179 2.368 0.873 0.572 0.967 0.672 CB 1.620 62 residues pruned to eliminate duplicates Z: 67 53.938 2.348 0.821 0.568 0.924 0.636 CB 1.574 67 residues pruned to eliminate duplicates Z: 67 55.581 2.350 0.835 0.591 0.909 0.636 CB 1.600 67 residues pruned to eliminate duplicates Z: 78 59.143 2.361 0.838 0.574 0.935 0.688 CB 1.548 78 residues pruned to eliminate duplicates Z: 70 53.217 2.338 0.796 0.604 0.884 0.609 CB 1.563 70 residues pruned to eliminate duplicates Z: 67 55.348 2.382 0.818 0.589 0.879 0.652 CB 1.644 67 residues pruned to eliminate duplicates Z: 56 50.918 2.414 0.985 0.532 0.873 0.564 CB 1.591 56 residues pruned to eliminate duplicates Z: 113 70.769 2.365 0.855 0.561 0.893 0.625 CB 1.608 113 residues pruned to eliminate duplicates Z: 79 51.906 2.290 0.833 0.550 0.885 0.641 CB 1.508 79 residues pruned to eliminate duplicates Z: 127 75.707 2.303 0.809 0.583 0.929 0.611 CB 1.610 127 residues pruned to eliminate duplicates Z: 62 59.823 2.410 1.057 0.540 0.934 0.623 CB 1.590 62 residues pruned to eliminate duplicates Z: 75 49.064 2.268 0.742 0.570 0.878 0.595 CB 1.537 75 residues pruned to eliminate duplicates Z: 92 66.592 2.374 0.884 0.567 0.912 0.615 CB 1.604 92 residues pruned to eliminate duplicates Z: 60 57.375 2.384 0.852 0.597 0.932 0.610 CB 1.654 60 residues pruned to eliminate duplicates Z: 62 55.915 2.382 0.814 0.593 0.934 0.705 CB 1.621 62 residues pruned to eliminate duplicates Z: 108 70.975 2.374 0.842 0.568 0.907 0.607 CB 1.621 108 residues pruned to eliminate duplicates Z: 44 32.963 2.193 0.587 0.561 0.953 0.628 CB 1.429 44 residues pruned to eliminate duplicates Z: 79 60.491 2.348 0.864 0.539 0.949 0.654 CB 1.588 79 residues pruned to eliminate duplicates Z: 77 61.991 2.370 0.851 0.609 0.908 0.658 CB 1.610 77 residues pruned to eliminate duplicates Z: 30 27.565 2.203 0.551 0.626 0.897 0.552 CB 1.484 30 residues pruned to eliminate duplicates Z: 106 71.928 2.296 1.015 0.610 0.914 0.695 CB 1.495 41 residues pruned to eliminate duplicates Z: 13 22.907 2.061 0.465 0.886 1.000 0.833 CB 1.581 13 residues pruned to eliminate duplicates Z: 41 38.156 2.215 0.896 0.497 0.925 0.600 CB 1.557 41 residues pruned to eliminate duplicates Z: 112 66.086 2.308 0.861 0.538 0.928 0.577 CB 1.517 112 residues pruned to eliminate duplicates Z: 34 29.640 2.122 0.656 0.592 0.909 0.636 CB 1.480 34 residues pruned to eliminate duplicates Z: 116 77.160 2.376 0.993 0.556 0.904 0.635 CB 1.591 98 residues pruned to eliminate duplicates Z: 7 7.666 1.774 0.652 0.849 1.000 0.500 CB 0.792 7 residues pruned to eliminate duplicates Z: 31 24.568 2.150 0.480 0.578 0.833 0.733 CB 1.569 31 residues pruned to eliminate duplicates Z: 42 34.168 2.184 0.848 0.475 0.902 0.610 CB 1.502 40 residues pruned to eliminate duplicates Z: 7 7.353 1.783 0.711 0.282 1.000 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 41 39.975 2.243 0.833 0.498 0.950 0.625 CB 1.621 41 residues pruned to eliminate duplicates Z: 9 6.357 1.897 0.712 0.353 0.625 0.500 CB 1.299 9 residues pruned to eliminate duplicates Z: 38 31.668 2.166 0.917 0.400 0.865 0.568 CB 1.611 19 residues pruned to eliminate duplicates Z: 7 8.499 1.996 1.115 0.228 0.833 0.167 CB 1.356 7 residues pruned to eliminate duplicates Z: 43 34.635 2.177 0.859 0.487 0.881 0.571 CB 1.519 43 residues pruned to eliminate duplicates Z: 42 31.361 2.156 0.818 0.469 0.902 0.610 CB 1.429 42 residues pruned to eliminate duplicates Z: 86 62.617 2.312 0.995 0.546 0.906 0.635 CB 1.554 86 residues pruned to eliminate duplicates Z: 17 23.783 2.304 1.028 0.339 0.875 0.562 CB 1.734 17 residues pruned to eliminate duplicates Z: 19 24.247 2.215 1.043 0.309 0.889 0.556 CB 1.756 19 residues pruned to eliminate duplicates Z: 65 47.754 2.229 0.891 0.526 0.891 0.625 CB 1.550 65 residues pruned to eliminate duplicates Z: 25 17.044 2.041 0.808 0.299 0.833 0.500 CB 1.417 25 residues pruned to eliminate duplicates Z: 23 19.348 2.063 1.035 0.281 0.909 0.455 CB 1.384 23 residues pruned to eliminate duplicates Z: 114 66.012 2.308 0.928 0.509 0.894 0.558 CB 1.548 114 residues pruned to eliminate duplicates Z: 86 53.278 2.215 0.929 0.489 0.906 0.518 CB 1.509 86 residues pruned to eliminate duplicates Z: 66 46.106 2.256 1.012 0.481 0.815 0.538 CB 1.576 66 residues pruned to eliminate duplicates 6 0.734 1.539 0.083 0.100 0.400 0.200 N 0.821 ? Z: 28 25.657 2.189 1.096 0.501 0.778 0.593 CB 1.382 28 residues pruned to eliminate duplicates Z: 27 25.844 2.151 1.205 0.517 0.731 0.538 CB 1.437 27 residues pruned to eliminate duplicates Z: 13 20.349 2.186 0.958 0.533 0.833 0.583 CB 1.595 13 residues pruned to eliminate duplicates Z: 14 32.512 2.219 1.326 0.796 1.000 0.846 CA 1.348 14 residues pruned to eliminate duplicates Z: 23 45.109 2.386 1.230 0.795 0.955 0.682 CB 1.463 23 residues pruned to eliminate duplicates Z: 13 33.882 2.319 1.187 0.861 1.000 0.917 CB 1.417 13 residues pruned to eliminate duplicates Z: 23 49.835 2.378 1.446 0.794 0.955 0.727 CB 1.479 23 residues pruned to eliminate duplicates Z: 22 50.397 2.416 1.509 0.785 0.952 0.762 CB 1.482 22 residues pruned to eliminate duplicates Z: 31 43.425 2.407 1.122 0.640 0.867 0.733 CB 1.571 31 residues pruned to eliminate duplicates Z: 27 34.205 2.169 1.107 0.672 0.923 0.577 CB 1.357 27 residues pruned to eliminate duplicates Z: 22 44.135 2.405 1.305 0.782 0.905 0.714 CB 1.497 22 residues pruned to eliminate duplicates Z: 22 41.323 2.330 1.259 0.751 0.952 0.762 CB 1.438 22 residues pruned to eliminate duplicates Z: 24 43.232 2.314 1.251 0.754 0.957 0.739 CB 1.443 24 residues pruned to eliminate duplicates Z: 22 42.921 2.411 1.157 0.789 0.952 0.810 CB 1.467 22 residues pruned to eliminate duplicates Z: 24 39.239 2.323 1.213 0.728 0.913 0.783 CB 1.420 24 residues pruned to eliminate duplicates Z: 23 42.903 2.323 1.254 0.760 0.955 0.727 CB 1.453 23 residues pruned to eliminate duplicates Z: 22 43.030 2.385 1.331 0.771 0.905 0.714 CB 1.469 22 residues pruned to eliminate duplicates Z: 39 46.040 2.338 1.082 0.634 0.895 0.711 CB 1.513 39 residues pruned to eliminate duplicates Z: 24 38.985 2.289 1.213 0.718 0.913 0.652 CB 1.443 24 residues pruned to eliminate duplicates Z: 33 39.855 2.354 1.078 0.624 0.844 0.750 CB 1.519 33 residues pruned to eliminate duplicates Z: 31 45.446 2.435 1.023 0.631 0.900 0.733 CB 1.654 31 residues pruned to eliminate duplicates Z: 77 70.077 2.408 0.995 0.601 0.934 0.684 CB 1.627 77 residues pruned to eliminate duplicates Z: 33 40.694 2.327 0.971 0.627 0.875 0.750 CB 1.590 33 residues pruned to eliminate duplicates Z: 14 13.191 2.158 0.496 0.429 0.846 0.692 CA 1.442 14 residues pruned to eliminate duplicates Z: 9 29.415 2.443 0.967 0.725 1.000 0.875 CB 1.767 9 residues pruned to eliminate duplicates Z: 83 50.674 2.319 0.660 0.561 0.866 0.537 CB 1.582 83 residues pruned to eliminate duplicates Z: 11 22.385 2.259 0.961 0.589 0.900 0.800 CB 1.631 11 residues pruned to eliminate duplicates Z: 118 68.424 2.340 0.811 0.533 0.906 0.624 CB 1.595 118 residues pruned to eliminate duplicates Z: 33 42.240 2.351 1.059 0.582 0.906 0.719 CB 1.573 33 residues pruned to eliminate duplicates Z: 16 15.001 2.018 0.986 0.396 0.800 0.467 CB 1.349 16 residues pruned to eliminate duplicates 232 residues left after pruning, divided into chains as follows: A: 11 B: 26 C: 76 D: 119 CC for partial structure against native data = 36.68 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.527, Connect. = 0.732 for dens.mod. cycle 1 = 0.304, Contrast = 0.611, Connect. = 0.763 for dens.mod. cycle 2 = 0.304, Contrast = 0.743, Connect. = 0.798 for dens.mod. cycle 3 = 0.304, Contrast = 0.757, Connect. = 0.801 for dens.mod. cycle 4 = 0.304, Contrast = 0.775, Connect. = 0.804 for dens.mod. cycle 5 = 0.304, Contrast = 0.781, Connect. = 0.806 for dens.mod. cycle 6 = 0.304, Contrast = 0.789, Connect. = 0.808 for dens.mod. cycle 7 = 0.304, Contrast = 0.791, Connect. = 0.809 for dens.mod. cycle 8 = 0.304, Contrast = 0.796, Connect. = 0.810 for dens.mod. cycle 9 = 0.304, Contrast = 0.796, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.97 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.80 0.728 0.761 0.740 0.734 0.751 0.760 0.765 0.733 0.706 0.679 0.857 0.900 0.899 0.891 0.901 0.912 0.910 0.887 0.850 0.812 N 3443 3452 3516 3397 3438 3523 3458 3421 3618 3167 Estimated mean FOM = 0.736 Pseudo-free CC = 74.87 % Best trace (cycle 4 with CC 36.68%) was saved as ./2ig6-1.8-parrot-hancs/2ig6-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.8 - FFTs and peak-searches 11.5 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 708.9 - Tripeptide search 7813.7 - Chain tracing 0.0 - NCS analysis 13.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:29:45 Total time: 8552.72 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 143.23 Used memory is bytes: 6215776