null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:00:18 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: ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.ins Phases from ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.phi Native data from ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.hkl Listing output to ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.lst Phases output to ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.phs Poly-Ala trace output to ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 22447 Reflections read from file ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.phi 22447 Reflections read from file ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.hkl 22447 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.004137h^2 -0.000181k^2 -0.000782l^2 +0.000000kl +0.001288hl +0.000000hk 236 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 64 x 256 x 39 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.605 ** -f missing ?? ** = 0.300, Contrast = 0.293, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.374, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.484, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.519, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.541, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1191 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 33.309 2.178 0.962 0.935 1.000 1.000 CB 1.507 B: 15 29.397 2.123 0.819 0.939 1.000 1.000 CB 1.414 15 residues pruned to eliminate duplicates C: 13 41.945 2.238 1.380 0.913 1.000 0.833 CB 1.609 14 residues pruned to eliminate duplicates D: 23 31.565 2.006 0.793 0.880 1.000 0.636 CB 1.356 E: 15 34.562 2.073 1.217 0.928 1.000 0.643 CB 1.408 F: 23 30.821 2.012 0.698 0.891 1.000 0.909 CB 1.383 23 residues pruned to eliminate duplicates G: 14 31.705 2.094 0.917 0.944 1.000 1.000 CB 1.516 14 residues pruned to eliminate duplicates H: 22 31.645 2.039 0.671 0.895 1.000 0.714 CB 1.452 22 residues pruned to eliminate duplicates I: 22 30.540 2.069 0.742 0.896 0.952 0.667 CB 1.391 22 residues pruned to eliminate duplicates J: 9 23.697 2.245 0.533 0.897 1.000 1.000 CB 1.743 K: 10 20.711 2.092 0.564 0.880 0.889 0.556 CB 1.721 10 residues pruned to eliminate duplicates L: 18 17.042 1.977 0.951 0.438 0.882 0.529 CB 1.295 M: 68 46.611 2.105 0.896 0.570 0.955 0.687 CB 1.395 23 residues pruned to eliminate duplicates N: 35 37.561 2.205 1.024 0.602 0.971 0.794 CB 1.350 35 residues pruned to eliminate duplicates O: 11 33.712 2.193 1.311 0.924 1.000 0.800 CB 1.478 11 residues pruned to eliminate duplicates P: 16 13.250 1.899 0.697 0.529 0.867 0.600 CB 1.191 16 residues pruned to eliminate duplicates Q: 16 27.149 2.002 1.071 0.891 0.933 0.667 CB 1.302 16 residues pruned to eliminate duplicates R: 22 30.696 2.110 0.603 0.890 1.000 0.905 CB 1.425 S: 21 33.801 2.103 0.882 0.876 0.950 0.550 CB 1.462 21 residues pruned to eliminate duplicates T: 84 58.915 2.085 0.983 0.634 0.976 0.783 CB 1.414 72 residues pruned to eliminate duplicates U: 22 30.236 2.074 0.621 0.888 0.952 0.762 CB 1.484 22 residues pruned to eliminate duplicates V: 23 32.973 2.050 0.933 0.900 0.955 0.773 CB 1.327 22 residues pruned to eliminate duplicates W: 13 37.210 2.235 1.081 0.954 1.000 1.000 CB 1.588 13 residues pruned to eliminate duplicates X: 67 54.255 2.146 0.929 0.686 0.939 0.697 CB 1.449 65 residues pruned to eliminate duplicates Y: 36 44.333 2.179 0.685 0.763 0.971 0.771 CB 1.663 22 residues pruned to eliminate duplicates Z: 23 43.902 2.164 1.151 0.937 1.000 0.727 CB 1.400 23 residues pruned to eliminate duplicates Z: 12 38.681 2.276 1.082 0.926 1.000 0.909 CB 1.726 12 residues pruned to eliminate duplicates Z: 22 39.847 2.118 1.033 0.916 0.952 0.571 CB 1.498 22 residues pruned to eliminate duplicates Z: 12 28.352 2.154 0.913 0.922 1.000 0.818 CB 1.459 12 residues pruned to eliminate duplicates Z: 37 48.199 2.170 0.819 0.795 0.972 0.750 CB 1.615 36 residues pruned to eliminate duplicates Z: 58 44.824 2.094 0.863 0.631 0.965 0.702 CB 1.395 58 residues pruned to eliminate duplicates Z: 14 41.312 2.294 1.155 0.935 1.000 0.846 CB 1.614 14 residues pruned to eliminate duplicates Z: 10 9.003 1.883 0.503 0.578 0.778 0.444 CB 1.265 10 residues pruned to eliminate duplicates Z: 12 24.237 2.153 0.822 0.873 0.909 0.818 CB 1.492 12 residues pruned to eliminate duplicates Z: 16 31.932 2.128 0.862 0.924 1.000 0.800 CB 1.461 16 residues pruned to eliminate duplicates Z: 11 23.051 2.035 0.901 0.879 1.000 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 22 39.456 2.100 1.177 0.914 0.952 0.714 CB 1.399 22 residues pruned to eliminate duplicates Z: 22 39.631 2.097 1.230 0.938 0.952 0.571 CB 1.351 22 residues pruned to eliminate duplicates Z: 23 31.128 2.043 0.686 0.888 1.000 0.909 CB 1.388 23 residues pruned to eliminate duplicates Z: 53 43.997 2.088 0.970 0.559 0.942 0.654 CB 1.487 55 residues pruned to eliminate duplicates Z: 89 51.021 2.045 0.929 0.603 0.932 0.625 CB 1.341 89 residues pruned to eliminate duplicates Z: 9 25.052 2.264 0.568 0.897 1.000 0.750 CA 1.785 9 residues pruned to eliminate duplicates Z: 37 46.199 2.162 0.840 0.772 0.972 0.806 CB 1.565 37 residues pruned to eliminate duplicates Z: 80 62.242 2.117 0.928 0.686 0.987 0.722 CB 1.465 79 residues pruned to eliminate duplicates Z: 23 30.326 2.021 0.781 0.865 0.909 0.591 CB 1.447 23 residues pruned to eliminate duplicates Z: 10 18.868 2.011 0.707 0.866 1.000 0.778 CB 1.342 10 residues pruned to eliminate duplicates Z: 42 41.293 2.067 0.893 0.703 0.951 0.829 CB 1.439 42 residues pruned to eliminate duplicates Z: 22 30.946 2.046 0.848 0.887 0.952 0.857 CB 1.352 22 residues pruned to eliminate duplicates Z: 22 44.442 2.109 1.341 0.915 0.952 0.810 CB 1.458 22 residues pruned to eliminate duplicates Z: 60 44.078 2.105 0.867 0.581 0.949 0.644 CB 1.423 45 residues pruned to eliminate duplicates Z: 11 27.172 2.199 0.642 0.907 1.000 0.800 CB 1.691 11 residues pruned to eliminate duplicates Z: 93 60.055 2.101 0.893 0.643 0.967 0.674 CB 1.424 94 residues pruned to eliminate duplicates Z: 12 40.046 2.214 1.087 0.944 1.000 0.909 CB 1.809 12 residues pruned to eliminate duplicates Z: 23 46.020 2.201 1.127 0.913 1.000 0.773 CB 1.483 23 residues pruned to eliminate duplicates Z: 42 30.023 1.932 0.819 0.574 0.951 0.854 CB 1.306 42 residues pruned to eliminate duplicates Z: 61 44.020 2.059 0.859 0.606 0.983 0.650 CB 1.365 61 residues pruned to eliminate duplicates Z: 21 27.883 2.125 0.439 0.868 1.000 0.800 CB 1.491 21 residues pruned to eliminate duplicates Z: 31 39.910 2.110 0.923 0.739 1.000 0.800 CB 1.449 31 residues pruned to eliminate duplicates Z: 21 33.525 2.067 0.776 0.904 0.950 0.500 CB 1.530 21 residues pruned to eliminate duplicates Z: 23 27.074 2.055 0.492 0.870 1.000 0.864 CB 1.374 23 residues pruned to eliminate duplicates Z: 15 39.501 2.097 1.297 0.916 1.000 0.571 CB 1.547 15 residues pruned to eliminate duplicates Z: 12 14.292 1.728 0.376 0.917 1.000 0.909 CB 1.280 12 residues pruned to eliminate duplicates Z: 10 15.572 2.030 0.350 0.915 1.000 1.000 CB 1.338 10 residues pruned to eliminate duplicates Z: 33 35.126 2.038 0.921 0.648 0.969 0.781 CB 1.426 33 residues pruned to eliminate duplicates Z: 24 41.397 2.100 1.075 0.899 0.957 0.652 CB 1.480 24 residues pruned to eliminate duplicates Z: 43 36.544 2.017 0.910 0.627 0.929 0.690 CB 1.399 43 residues pruned to eliminate duplicates Z: 88 57.619 2.116 0.927 0.647 0.920 0.667 CB 1.436 86 residues pruned to eliminate duplicates Z: 21 37.183 2.097 0.948 0.929 0.900 0.600 CB 1.584 21 residues pruned to eliminate duplicates Z: 37 46.443 2.163 0.837 0.744 0.972 0.694 CB 1.610 37 residues pruned to eliminate duplicates Z: 33 43.672 2.197 0.785 0.747 0.969 0.656 CB 1.630 33 residues pruned to eliminate duplicates Z: 23 32.713 2.047 0.776 0.862 1.000 0.682 CB 1.409 23 residues pruned to eliminate duplicates Z: 54 41.056 2.091 0.868 0.618 0.943 0.736 CB 1.369 54 residues pruned to eliminate duplicates Z: 23 32.515 2.007 0.977 0.857 0.909 0.727 CB 1.416 23 residues pruned to eliminate duplicates Z: 22 37.812 2.069 1.153 0.923 0.952 0.524 CB 1.366 22 residues pruned to eliminate duplicates Z: 15 33.580 2.064 1.226 0.906 1.000 0.786 CB 1.389 15 residues pruned to eliminate duplicates Z: 22 36.171 2.087 0.807 0.930 1.000 0.667 CB 1.464 22 residues pruned to eliminate duplicates Z: 99 50.542 2.052 0.859 0.595 0.929 0.612 CB 1.317 99 residues pruned to eliminate duplicates Z: 25 26.213 1.988 0.855 0.610 0.958 0.750 CB 1.364 53 residues pruned to eliminate duplicates Z: 22 33.643 2.082 0.707 0.890 1.000 0.857 CB 1.486 22 residues pruned to eliminate duplicates Z: 23 36.581 2.012 0.903 0.856 1.000 0.545 CB 1.502 23 residues pruned to eliminate duplicates Z: 22 36.930 2.078 1.133 0.912 0.952 0.429 CB 1.353 22 residues pruned to eliminate duplicates Z: 21 31.577 2.125 0.663 0.893 1.000 0.750 CB 1.434 21 residues pruned to eliminate duplicates Z: 30 41.326 2.055 1.025 0.778 0.966 0.690 CB 1.495 30 residues pruned to eliminate duplicates Z: 23 29.581 2.014 0.717 0.873 0.955 0.818 CB 1.391 23 residues pruned to eliminate duplicates Z: 76 54.042 2.045 1.009 0.622 0.933 0.640 CB 1.451 76 residues pruned to eliminate duplicates Z: 16 33.569 2.117 1.016 0.917 1.000 0.933 CB 1.433 16 residues pruned to eliminate duplicates Z: 23 35.529 2.031 0.782 0.924 1.000 0.864 CB 1.469 23 residues pruned to eliminate duplicates Z: 23 36.142 2.062 0.937 0.865 1.000 0.818 CB 1.414 23 residues pruned to eliminate duplicates Z: 36 31.845 2.019 0.866 0.625 0.971 0.714 CB 1.307 36 residues pruned to eliminate duplicates Z: 20 27.100 2.108 0.644 0.725 0.895 0.842 CB 1.637 20 residues pruned to eliminate duplicates Z: 8 2.132 1.477 0.067 0.306 0.857 0.571 CB 0.741 Z: 22 30.208 2.001 0.975 0.888 0.952 0.667 CB 1.262 22 residues pruned to eliminate duplicates Z: 21 33.131 2.117 0.712 0.893 1.000 0.900 CB 1.468 21 residues pruned to eliminate duplicates Z: 22 29.473 2.074 0.676 0.889 1.000 0.762 CB 1.333 22 residues pruned to eliminate duplicates Z: 12 17.238 1.901 0.336 0.907 1.000 0.909 CB 1.454 12 residues pruned to eliminate duplicates Z: 37 40.805 2.160 0.801 0.736 0.917 0.722 CB 1.543 37 residues pruned to eliminate duplicates Z: 14 15.443 1.926 0.666 0.471 0.923 0.615 CA 1.489 14 residues pruned to eliminate duplicates Z: 42 39.176 2.038 0.978 0.683 0.951 0.732 CB 1.349 50 residues pruned to eliminate duplicates Z: 47 43.756 2.101 0.953 0.620 0.957 0.761 CB 1.468 47 residues pruned to eliminate duplicates Z: 39 35.215 2.058 0.872 0.622 0.947 0.737 CB 1.395 39 residues pruned to eliminate duplicates Z: 39 40.643 2.095 0.788 0.756 0.974 0.763 CB 1.440 39 residues pruned to eliminate duplicates Z: 23 28.813 2.018 0.550 0.920 0.955 0.818 CB 1.449 23 residues pruned to eliminate duplicates Z: 9 7.621 1.972 0.522 0.371 0.750 0.375 CB 1.374 9 residues pruned to eliminate duplicates Z: 66 57.441 2.143 0.912 0.671 0.985 0.723 CB 1.508 66 residues pruned to eliminate duplicates Z: 23 29.322 1.994 0.795 0.835 0.955 0.682 CB 1.371 23 residues pruned to eliminate duplicates Z: 15 25.570 1.999 0.959 0.928 1.000 0.857 CB 1.223 Z: 10 5.066 1.642 0.454 0.405 0.667 0.333 CB 1.173 10 residues pruned to eliminate duplicates Z: 37 41.819 2.158 0.810 0.754 0.889 0.806 CB 1.600 38 residues pruned to eliminate duplicates Z: 9 6.909 1.683 1.030 0.374 0.750 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 34 33.184 2.113 0.790 0.762 0.818 0.515 CB 1.479 34 residues pruned to eliminate duplicates Z: 22 32.087 2.066 0.782 0.891 1.000 0.571 CB 1.368 22 residues pruned to eliminate duplicates Z: 45 37.916 2.119 0.860 0.591 0.932 0.659 CB 1.426 45 residues pruned to eliminate duplicates Z: 16 13.815 2.034 0.823 0.452 0.800 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 51 41.233 2.088 0.837 0.603 1.000 0.780 CB 1.378 51 residues pruned to eliminate duplicates Z: 22 20.631 1.945 0.866 0.597 0.857 0.667 CB 1.319 22 residues pruned to eliminate duplicates Z: 15 29.644 2.086 0.891 0.916 1.000 0.786 CB 1.419 15 residues pruned to eliminate duplicates Z: 46 37.424 2.087 0.792 0.594 0.956 0.711 CB 1.427 46 residues pruned to eliminate duplicates Z: 21 36.818 2.099 0.890 0.896 1.000 0.750 CB 1.486 21 residues pruned to eliminate duplicates Z: 11 16.887 2.090 0.805 0.537 1.000 0.700 CB 1.365 12 residues pruned to eliminate duplicates Z: 13 29.227 2.175 0.756 0.948 1.000 1.000 CB 1.527 13 residues pruned to eliminate duplicates Z: 8 8.938 2.056 0.349 0.410 1.000 0.571 CA 1.339 8 residues pruned to eliminate duplicates Z: 12 15.711 2.040 0.664 0.521 0.909 0.545 CB 1.503 27 residues pruned to eliminate duplicates Z: 36 44.022 2.082 0.999 0.785 0.971 0.857 CB 1.432 36 residues pruned to eliminate duplicates Z: 22 25.198 2.014 0.550 0.877 0.905 0.714 CB 1.414 22 residues pruned to eliminate duplicates Z: 23 32.551 1.985 0.884 0.883 0.955 0.636 CB 1.405 23 residues pruned to eliminate duplicates Z: 8 16.870 2.027 0.747 0.740 1.000 1.000 CA 1.453 8 residues pruned to eliminate duplicates Z: 22 27.096 1.988 0.742 0.858 0.952 0.714 CB 1.320 22 residues pruned to eliminate duplicates Z: 39 39.779 2.109 0.885 0.768 0.921 0.789 CB 1.389 39 residues pruned to eliminate duplicates Z: 21 40.769 2.093 1.128 0.928 0.950 0.750 CB 1.509 21 residues pruned to eliminate duplicates Z: 34 27.209 1.964 0.746 0.619 0.939 0.848 CB 1.314 34 residues pruned to eliminate duplicates Z: 15 11.998 1.857 0.444 0.506 1.000 0.714 CB 1.189 15 residues pruned to eliminate duplicates Z: 22 31.892 2.033 0.892 0.904 0.952 0.571 CB 1.353 22 residues pruned to eliminate duplicates Z: 22 32.067 2.043 0.952 0.880 0.905 0.667 CB 1.406 22 residues pruned to eliminate duplicates Z: 15 30.524 2.074 0.950 0.918 1.000 1.000 CB 1.422 15 residues pruned to eliminate duplicates Z: 7 10.546 2.142 0.489 0.346 1.000 0.333 CB 1.595 7 residues pruned to eliminate duplicates Z: 18 11.645 1.860 0.680 0.374 0.765 0.471 CB 1.352 18 residues pruned to eliminate duplicates Z: 23 28.477 1.990 0.788 0.917 0.909 0.773 CB 1.325 23 residues pruned to eliminate duplicates Z: 22 29.876 2.080 0.718 0.690 1.000 0.905 CB 1.533 22 residues pruned to eliminate duplicates Z: 9 3.362 1.459 0.183 0.505 0.625 0.375 CB 1.097 Z: 22 30.149 2.014 0.845 0.866 0.952 0.810 CB 1.362 22 residues pruned to eliminate duplicates Z: 10 24.282 2.130 0.765 0.921 1.000 0.667 CB 1.515 10 residues pruned to eliminate duplicates Z: 80 61.228 2.104 0.959 0.683 0.987 0.734 CB 1.430 80 residues pruned to eliminate duplicates Z: 13 29.052 2.176 0.726 0.929 1.000 1.000 CB 1.564 13 residues pruned to eliminate duplicates Z: 11 15.030 2.046 0.659 0.501 1.000 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 27 12.628 1.901 0.599 0.379 0.846 0.577 CB 1.095 27 residues pruned to eliminate duplicates Z: 21 33.393 2.127 0.668 0.898 1.000 0.800 CB 1.506 21 residues pruned to eliminate duplicates Z: 13 10.085 1.865 0.573 0.401 0.917 0.583 CB 1.201 13 residues pruned to eliminate duplicates Z: 16 19.263 1.954 0.824 0.506 0.933 0.600 CB 1.487 25 residues pruned to eliminate duplicates Z: 13 11.964 1.787 0.772 0.593 0.917 0.750 CB 1.088 15 residues pruned to eliminate duplicates Z: 68 47.570 2.133 0.761 0.613 0.955 0.672 CB 1.455 68 residues pruned to eliminate duplicates Z: 7 3.116 1.783 0.472 0.217 0.667 0.500 CB 1.014 7 residues pruned to eliminate duplicates Z: 34 41.129 2.159 0.787 0.725 0.970 0.758 CB 1.561 34 residues pruned to eliminate duplicates Z: 14 17.556 2.019 0.678 0.585 0.923 0.846 CB 1.435 Z: 16 29.099 1.994 0.886 0.916 1.000 0.867 CB 1.410 16 residues pruned to eliminate duplicates Z: 13 25.623 2.128 0.889 0.901 0.917 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 22 26.956 2.010 1.000 0.904 0.905 0.619 CB 1.153 22 residues pruned to eliminate duplicates Z: 9 12.664 1.929 0.789 0.481 0.875 0.750 CB 1.512 9 residues pruned to eliminate duplicates Z: 46 44.320 2.114 1.019 0.620 1.000 0.756 CB 1.381 46 residues pruned to eliminate duplicates Z: 24 40.967 1.930 1.347 0.884 0.957 0.391 CB 1.425 24 residues pruned to eliminate duplicates Z: 21 34.843 2.110 0.801 0.897 0.950 0.650 CB 1.544 21 residues pruned to eliminate duplicates Z: 29 31.747 1.986 0.768 0.744 0.964 0.714 CB 1.425 29 residues pruned to eliminate duplicates Z: 13 19.952 1.953 0.915 0.847 0.833 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 51 38.963 2.089 0.907 0.604 0.960 0.600 CB 1.305 51 residues pruned to eliminate duplicates Z: 74 51.576 2.088 0.878 0.647 0.932 0.671 CB 1.441 74 residues pruned to eliminate duplicates Z: 38 42.062 2.147 0.826 0.770 0.919 0.730 CB 1.511 38 residues pruned to eliminate duplicates Z: 15 19.602 1.991 0.617 0.671 1.000 0.857 CB 1.390 14 residues pruned to eliminate duplicates Z: 35 45.802 2.190 0.792 0.790 0.941 0.735 CB 1.648 35 residues pruned to eliminate duplicates Z: 11 14.538 1.819 0.440 0.937 1.000 1.000 CB 1.221 11 residues pruned to eliminate duplicates Z: 28 30.035 2.114 1.123 0.507 0.963 0.593 CB 1.328 28 residues pruned to eliminate duplicates Z: 16 13.530 1.817 0.623 0.547 0.867 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 21 31.717 2.110 0.639 0.893 0.950 0.800 CB 1.549 21 residues pruned to eliminate duplicates Z: 25 32.782 2.055 0.794 0.798 1.000 0.792 CB 1.399 25 residues pruned to eliminate duplicates Z: 46 39.335 2.029 0.808 0.653 0.956 0.667 CB 1.450 46 residues pruned to eliminate duplicates Z: 50 34.361 2.080 0.957 0.456 0.939 0.735 CB 1.344 50 residues pruned to eliminate duplicates Z: 22 20.579 1.967 0.894 0.503 0.952 0.762 CB 1.262 17 residues pruned to eliminate duplicates Z: 6 5.521 1.392 0.918 0.497 1.000 0.600 N 0.928 Z: 89 53.863 2.048 0.930 0.610 0.966 0.682 CB 1.356 89 residues pruned to eliminate duplicates Z: 13 14.891 1.775 0.460 0.771 0.917 0.500 C 1.423 13 residues pruned to eliminate duplicates Z: 13 5.012 1.642 0.256 0.375 0.917 0.333 CB 0.875 13 residues pruned to eliminate duplicates Z: 10 17.792 1.954 0.729 0.742 1.000 0.889 CB 1.413 10 residues pruned to eliminate duplicates Z: 22 31.905 2.044 0.844 0.883 0.905 0.857 CB 1.477 22 residues pruned to eliminate duplicates Z: 22 37.570 2.105 0.950 0.916 1.000 0.810 CB 1.410 22 residues pruned to eliminate duplicates Z: 21 33.701 2.087 1.068 0.661 1.000 0.900 CB 1.504 21 residues pruned to eliminate duplicates Z: 74 48.317 2.027 0.980 0.643 0.904 0.616 CB 1.362 74 residues pruned to eliminate duplicates Z: 7 2.557 1.500 -0.071 0.316 0.833 0.667 CA 1.101 Z: 27 34.292 2.155 0.817 0.718 0.923 0.731 CB 1.528 27 residues pruned to eliminate duplicates Z: 21 35.049 2.161 0.894 0.670 1.000 0.750 CB 1.637 21 residues pruned to eliminate duplicates Z: 11 10.987 1.702 0.521 0.772 1.000 0.800 CB 1.055 11 residues pruned to eliminate duplicates Z: 27 36.609 2.023 1.093 0.751 1.000 0.885 CB 1.356 27 residues pruned to eliminate duplicates Z: 50 47.573 2.072 0.879 0.734 1.000 0.755 CB 1.414 50 residues pruned to eliminate duplicates Z: 13 8.932 1.939 0.409 0.477 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 10 22.281 2.032 0.826 0.921 0.889 0.556 CA 1.585 10 residues pruned to eliminate duplicates Z: 38 40.696 2.110 0.983 0.732 0.919 0.649 CB 1.413 58 residues pruned to eliminate duplicates Z: 32 35.521 2.001 0.943 0.699 0.968 0.742 CB 1.415 39 residues pruned to eliminate duplicates Z: 7 3.538 1.637 0.032 0.519 0.667 0.333 CB 1.258 166 residues left after pruning, divided into chains as follows: A: 161 B: 5 CC for partial structure against native data = 35.76 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.419, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1189 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 258 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 33.275 2.214 0.571 0.915 1.000 0.762 CB 1.476 B: 22 37.920 2.228 0.824 0.904 1.000 0.905 CB 1.450 22 residues pruned to eliminate duplicates C: 23 31.836 2.163 0.717 0.879 0.909 0.636 CB 1.458 D: 13 43.648 2.467 1.097 0.937 1.000 0.750 CB 1.695 13 residues pruned to eliminate duplicates E: 22 34.227 2.165 0.589 0.870 0.952 0.857 CB 1.664 22 residues pruned to eliminate duplicates F: 14 41.838 2.439 0.962 0.935 1.000 0.923 CB 1.690 14 residues pruned to eliminate duplicates G: 19 16.784 1.936 0.804 0.445 0.944 0.833 CB 1.269 H: 14 49.285 2.496 1.040 0.931 1.000 0.692 CB 1.876 15 residues pruned to eliminate duplicates I: 23 33.091 2.143 0.633 0.886 1.000 0.864 CB 1.454 J: 23 47.122 2.324 0.861 0.926 0.955 0.727 CB 1.706 22 residues pruned to eliminate duplicates K: 14 22.775 2.172 0.644 0.860 0.923 0.923 CB 1.409 14 residues pruned to eliminate duplicates L: 23 30.926 2.173 0.623 0.904 0.909 0.773 CB 1.465 23 residues pruned to eliminate duplicates M: 10 23.218 2.233 0.542 0.901 1.000 1.000 CB 1.604 N: 15 17.276 2.127 0.907 0.408 0.929 0.429 CB 1.349 O: 22 31.166 2.217 0.313 0.892 1.000 0.952 CB 1.678 22 residues pruned to eliminate duplicates P: 23 33.651 2.172 0.628 0.920 1.000 0.909 CB 1.429 23 residues pruned to eliminate duplicates Q: 36 48.389 2.281 0.648 0.782 1.000 0.714 CB 1.697 21 residues pruned to eliminate duplicates R: 15 23.206 1.800 0.876 0.846 1.000 0.714 CB 1.365 15 residues pruned to eliminate duplicates S: 21 36.624 2.250 0.650 0.874 1.000 0.650 CB 1.605 21 residues pruned to eliminate duplicates T: 46 49.798 2.231 0.828 0.634 1.000 0.667 CB 1.605 38 residues pruned to eliminate duplicates U: 54 46.549 2.216 0.796 0.602 0.925 0.679 CB 1.577 31 residues pruned to eliminate duplicates V: 86 62.844 2.213 0.815 0.606 0.965 0.682 CB 1.591 90 residues pruned to eliminate duplicates W: 80 70.892 2.275 0.827 0.665 0.987 0.734 CB 1.669 79 residues pruned to eliminate duplicates X: 11 25.032 2.151 0.666 0.870 1.000 0.600 CB 1.612 11 residues pruned to eliminate duplicates Y: 23 49.361 2.354 1.078 0.910 0.909 0.636 CB 1.679 23 residues pruned to eliminate duplicates Z: 22 34.900 2.176 0.524 0.883 1.000 0.857 CB 1.661 22 residues pruned to eliminate duplicates Z: 39 49.462 2.185 0.786 0.781 0.974 0.763 CB 1.649 39 residues pruned to eliminate duplicates Z: 15 15.226 2.189 0.686 0.476 0.857 0.714 CB 1.318 Z: 52 48.779 2.249 0.717 0.619 0.961 0.627 CB 1.646 52 residues pruned to eliminate duplicates Z: 35 41.776 2.289 0.927 0.582 0.853 0.647 CB 1.760 35 residues pruned to eliminate duplicates Z: 8 13.773 2.051 0.051 0.908 1.000 0.857 CB 1.716 8 residues pruned to eliminate duplicates Z: 82 65.702 2.271 0.734 0.696 0.938 0.654 CB 1.652 82 residues pruned to eliminate duplicates Z: 21 31.443 2.225 0.404 0.899 1.000 0.900 CB 1.609 21 residues pruned to eliminate duplicates Z: 13 20.642 2.027 0.628 0.751 1.000 0.750 CB 1.444 13 residues pruned to eliminate duplicates Z: 47 39.869 2.248 0.736 0.534 0.935 0.739 CB 1.559 47 residues pruned to eliminate duplicates Z: 11 16.789 2.033 0.105 0.907 1.000 0.700 CA 1.680 11 residues pruned to eliminate duplicates Z: 48 50.573 2.265 0.841 0.617 1.000 0.723 CB 1.584 54 residues pruned to eliminate duplicates Z: 64 45.685 2.236 0.638 0.547 0.937 0.698 CB 1.603 66 residues pruned to eliminate duplicates Z: 12 28.828 2.123 0.893 0.850 1.000 0.818 CB 1.602 12 residues pruned to eliminate duplicates Z: 63 64.034 2.297 0.863 0.693 0.935 0.677 CB 1.703 63 residues pruned to eliminate duplicates Z: 21 29.710 2.151 0.457 0.901 1.000 0.750 CB 1.513 9 residues pruned to eliminate duplicates Z: 20 32.039 2.055 0.905 0.934 0.947 0.684 CB 1.381 20 residues pruned to eliminate duplicates Z: 23 29.454 2.153 0.526 0.866 0.909 0.636 CB 1.539 23 residues pruned to eliminate duplicates Z: 12 16.974 1.992 0.720 0.652 0.909 0.727 CB 1.427 12 residues pruned to eliminate duplicates Z: 21 32.621 2.221 0.418 0.888 1.000 0.850 CB 1.669 21 residues pruned to eliminate duplicates Z: 29 33.398 2.224 0.754 0.745 0.821 0.679 CB 1.582 29 residues pruned to eliminate duplicates Z: 85 57.912 2.140 0.759 0.647 0.964 0.750 CB 1.518 68 residues pruned to eliminate duplicates Z: 87 61.069 2.190 0.790 0.662 0.977 0.744 CB 1.480 87 residues pruned to eliminate duplicates Z: 24 29.448 2.178 0.293 0.881 1.000 0.696 CB 1.579 24 residues pruned to eliminate duplicates Z: 23 32.099 2.131 0.545 0.869 0.955 0.636 CB 1.591 23 residues pruned to eliminate duplicates Z: 23 38.514 2.110 1.143 0.889 0.909 0.591 CB 1.438 23 residues pruned to eliminate duplicates Z: 76 62.907 2.282 0.875 0.655 0.920 0.680 CB 1.597 76 residues pruned to eliminate duplicates Z: 23 38.037 2.185 0.720 0.914 1.000 0.864 CB 1.526 23 residues pruned to eliminate duplicates Z: 52 53.293 2.284 0.896 0.616 0.941 0.686 CB 1.640 52 residues pruned to eliminate duplicates Z: 65 64.060 2.298 0.843 0.677 0.969 0.672 CB 1.658 65 residues pruned to eliminate duplicates Z: 45 34.882 2.116 0.761 0.627 0.841 0.614 CB 1.490 45 residues pruned to eliminate duplicates Z: 10 16.551 1.975 0.584 0.817 1.000 0.778 CA 1.340 10 residues pruned to eliminate duplicates Z: 23 33.913 2.159 0.634 0.901 0.909 0.727 CB 1.609 23 residues pruned to eliminate duplicates Z: 14 48.587 2.352 1.319 0.937 1.000 0.615 CB 1.720 14 residues pruned to eliminate duplicates Z: 22 41.093 2.171 0.821 0.879 1.000 0.810 CB 1.645 22 residues pruned to eliminate duplicates Z: 14 26.931 1.967 1.032 0.927 1.000 0.846 CB 1.310 14 residues pruned to eliminate duplicates Z: 22 36.009 2.159 0.714 0.852 0.952 0.667 CB 1.649 22 residues pruned to eliminate duplicates Z: 37 47.014 2.268 0.797 0.737 0.944 0.917 CB 1.646 37 residues pruned to eliminate duplicates Z: 11 19.940 2.005 0.676 0.896 1.000 0.900 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 15.972 2.025 0.561 0.473 1.000 0.538 CB 1.441 14 residues pruned to eliminate duplicates Z: 37 42.917 2.253 0.666 0.770 0.889 0.694 CB 1.687 37 residues pruned to eliminate duplicates Z: 14 14.017 2.268 0.390 0.661 0.846 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 38 48.547 2.224 0.801 0.774 0.946 0.649 CB 1.653 38 residues pruned to eliminate duplicates Z: 43 43.798 2.218 0.756 0.679 0.929 0.714 CB 1.585 45 residues pruned to eliminate duplicates Z: 22 32.373 2.022 0.823 0.899 0.952 0.810 CB 1.438 22 residues pruned to eliminate duplicates Z: 80 75.092 2.280 0.909 0.687 0.987 0.785 CB 1.656 80 residues pruned to eliminate duplicates Z: 12 18.221 1.866 0.516 0.806 1.000 0.636 CA 1.487 12 residues pruned to eliminate duplicates Z: 23 30.898 2.102 0.474 0.860 0.955 0.773 CB 1.637 23 residues pruned to eliminate duplicates Z: 28 21.239 1.855 0.779 0.591 0.926 0.778 CB 1.227 28 residues pruned to eliminate duplicates Z: 10 16.264 2.040 0.669 0.832 0.889 0.667 CB 1.345 10 residues pruned to eliminate duplicates Z: 38 47.039 2.280 0.769 0.751 0.946 0.703 CB 1.621 39 residues pruned to eliminate duplicates Z: 14 23.394 1.953 1.049 0.929 1.000 0.846 CB 1.135 14 residues pruned to eliminate duplicates Z: 82 67.480 2.231 0.806 0.679 0.963 0.778 CB 1.640 82 residues pruned to eliminate duplicates Z: 66 64.212 2.291 0.856 0.659 0.985 0.662 CB 1.641 66 residues pruned to eliminate duplicates Z: 22 36.954 2.209 0.601 0.888 1.000 0.810 CB 1.643 22 residues pruned to eliminate duplicates Z: 23 34.237 2.115 0.705 0.853 1.000 0.727 CB 1.496 23 residues pruned to eliminate duplicates Z: 22 34.719 2.217 0.530 0.882 1.000 0.905 CB 1.615 22 residues pruned to eliminate duplicates Z: 21 28.579 2.052 0.754 0.913 0.950 0.750 CB 1.323 21 residues pruned to eliminate duplicates Z: 34 17.676 1.861 0.454 0.532 0.879 0.515 CB 1.253 28 residues pruned to eliminate duplicates Z: 10 16.404 1.891 0.610 0.824 1.000 0.778 CB 1.357 10 residues pruned to eliminate duplicates Z: 10 21.513 2.038 0.683 0.844 1.000 0.667 CA 1.555 10 residues pruned to eliminate duplicates Z: 11 20.380 2.232 0.459 0.810 0.900 0.600 CB 1.679 11 residues pruned to eliminate duplicates Z: 33 38.951 2.196 0.729 0.696 0.938 0.719 CB 1.617 33 residues pruned to eliminate duplicates Z: 24 35.676 2.045 0.788 0.890 1.000 0.739 CB 1.465 24 residues pruned to eliminate duplicates Z: 22 34.407 2.122 0.794 0.903 0.952 0.667 CB 1.477 22 residues pruned to eliminate duplicates Z: 12 8.731 1.871 0.645 0.304 0.909 0.364 CA 1.170 12 residues pruned to eliminate duplicates Z: 23 36.538 2.159 0.634 0.871 0.955 0.682 CB 1.687 23 residues pruned to eliminate duplicates Z: 11 24.064 2.076 0.538 0.921 1.000 0.500 CB 1.677 11 residues pruned to eliminate duplicates Z: 86 52.279 2.158 0.670 0.641 0.941 0.741 CB 1.465 86 residues pruned to eliminate duplicates Z: 14 24.196 1.961 0.842 0.902 1.000 0.846 CB 1.325 14 residues pruned to eliminate duplicates Z: 22 30.955 2.220 0.468 0.882 0.952 0.810 CB 1.574 22 residues pruned to eliminate duplicates Z: 23 40.559 2.106 0.854 0.926 1.000 0.818 CB 1.554 23 residues pruned to eliminate duplicates Z: 24 30.769 2.056 0.531 0.856 0.957 0.826 CB 1.571 24 residues pruned to eliminate duplicates Z: 43 29.211 2.094 0.435 0.590 0.905 0.548 CB 1.522 43 residues pruned to eliminate duplicates Z: 23 34.506 2.080 0.872 0.938 0.955 0.636 CB 1.376 23 residues pruned to eliminate duplicates Z: 10 9.273 1.775 0.740 0.545 0.778 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 22 33.243 2.224 0.491 0.900 0.952 0.810 CB 1.640 22 residues pruned to eliminate duplicates Z: 32 34.434 2.185 0.540 0.677 1.000 0.710 CB 1.560 32 residues pruned to eliminate duplicates Z: 72 51.134 2.237 0.622 0.615 0.972 0.746 CB 1.544 72 residues pruned to eliminate duplicates Z: 22 32.679 2.162 0.582 0.857 0.952 0.810 CB 1.613 22 residues pruned to eliminate duplicates Z: 23 37.262 2.156 0.647 0.852 1.000 0.727 CB 1.654 23 residues pruned to eliminate duplicates Z: 22 34.780 2.234 0.553 0.887 1.000 0.857 CB 1.578 22 residues pruned to eliminate duplicates Z: 15 15.264 2.051 0.671 0.469 0.929 0.643 CB 1.323 12 residues pruned to eliminate duplicates Z: 53 33.009 1.988 0.786 0.653 0.865 0.712 CB 1.292 53 residues pruned to eliminate duplicates Z: 39 33.980 2.003 0.762 0.742 0.947 0.737 CB 1.328 39 residues pruned to eliminate duplicates Z: 9 19.317 2.176 0.489 0.916 1.000 0.875 CB 1.489 9 residues pruned to eliminate duplicates Z: 25 21.531 2.026 0.495 0.605 0.917 0.625 CB 1.433 25 residues pruned to eliminate duplicates Z: 53 34.094 2.016 0.828 0.609 0.923 0.731 CB 1.254 53 residues pruned to eliminate duplicates Z: 22 36.852 2.165 0.628 0.899 1.000 0.857 CB 1.631 22 residues pruned to eliminate duplicates Z: 13 30.814 2.318 0.848 0.906 1.000 0.667 CB 1.477 13 residues pruned to eliminate duplicates Z: 9 17.458 2.036 0.286 0.910 1.000 0.875 CB 1.673 9 residues pruned to eliminate duplicates Z: 31 27.665 1.907 0.798 0.656 0.967 0.800 CB 1.318 31 residues pruned to eliminate duplicates Z: 14 26.658 1.940 1.269 0.939 1.000 1.000 CB 1.167 14 residues pruned to eliminate duplicates Z: 22 32.182 2.020 0.704 0.920 0.952 0.905 CB 1.509 22 residues pruned to eliminate duplicates Z: 14 15.528 2.172 0.499 0.478 0.923 0.538 CB 1.465 14 residues pruned to eliminate duplicates Z: 11 16.283 1.849 0.456 0.906 1.000 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 61 48.509 2.189 0.748 0.616 0.967 0.667 CB 1.517 61 residues pruned to eliminate duplicates Z: 24 28.865 2.065 0.458 0.881 0.913 0.652 CB 1.585 24 residues pruned to eliminate duplicates Z: 95 73.496 2.272 0.837 0.660 0.968 0.713 CB 1.617 93 residues pruned to eliminate duplicates Z: 22 33.231 2.211 0.498 0.897 1.000 0.857 CB 1.567 22 residues pruned to eliminate duplicates Z: 95 63.937 2.155 0.780 0.651 0.989 0.798 CB 1.510 105 residues pruned to eliminate duplicates Z: 14 22.525 1.902 1.021 0.878 0.923 0.769 CA 1.278 14 residues pruned to eliminate duplicates Z: 8 18.288 2.204 0.676 0.890 0.857 0.857 CA 1.571 8 residues pruned to eliminate duplicates Z: 22 26.361 2.096 0.612 0.865 0.952 0.762 CB 1.309 22 residues pruned to eliminate duplicates Z: 72 49.194 2.211 0.726 0.596 0.958 0.676 CB 1.457 72 residues pruned to eliminate duplicates Z: 10 3.979 1.647 0.274 0.205 0.778 0.444 CA 1.151 10 residues pruned to eliminate duplicates Z: 60 48.130 2.212 0.824 0.586 0.949 0.695 CB 1.507 60 residues pruned to eliminate duplicates Z: 11 20.150 2.020 0.374 0.867 1.000 0.700 CA 1.679 11 residues pruned to eliminate duplicates Z: 14 25.944 1.885 1.107 0.914 1.000 0.769 CB 1.282 14 residues pruned to eliminate duplicates Z: 36 45.082 2.274 0.662 0.770 0.943 0.686 CB 1.684 36 residues pruned to eliminate duplicates Z: 14 26.570 2.143 0.725 0.718 1.000 0.769 CB 1.637 14 residues pruned to eliminate duplicates Z: 14 21.116 1.878 0.867 0.929 1.000 0.769 CB 1.169 14 residues pruned to eliminate duplicates Z: 8 8.745 2.003 0.509 0.415 0.857 0.571 CA 1.395 8 residues pruned to eliminate duplicates Z: 89 56.480 2.162 0.717 0.660 0.955 0.739 CB 1.465 89 residues pruned to eliminate duplicates Z: 86 67.250 2.272 0.768 0.663 0.965 0.682 CB 1.617 86 residues pruned to eliminate duplicates Z: 22 34.269 2.118 0.587 0.874 1.000 0.952 CB 1.620 22 residues pruned to eliminate duplicates Z: 89 61.330 2.178 0.786 0.661 0.966 0.682 CB 1.500 89 residues pruned to eliminate duplicates Z: 15 26.067 1.949 0.900 0.871 1.000 0.786 CB 1.373 15 residues pruned to eliminate duplicates Z: 22 31.818 1.975 1.012 0.923 0.905 0.429 CB 1.357 22 residues pruned to eliminate duplicates Z: 21 23.122 2.075 0.638 0.656 0.900 0.700 CB 1.462 21 residues pruned to eliminate duplicates Z: 39 36.088 2.041 0.781 0.711 0.947 0.684 CB 1.404 39 residues pruned to eliminate duplicates Z: 21 28.462 2.239 0.435 0.891 0.900 0.700 CB 1.582 21 residues pruned to eliminate duplicates Z: 8 13.431 2.017 0.394 0.905 0.857 0.714 CB 1.499 8 residues pruned to eliminate duplicates Z: 23 39.730 2.127 0.801 0.919 1.000 0.727 CB 1.558 23 residues pruned to eliminate duplicates Z: 9 15.876 2.006 0.270 0.902 1.000 0.625 CB 1.572 9 residues pruned to eliminate duplicates Z: 44 44.716 2.215 0.853 0.559 0.907 0.558 CB 1.730 44 residues pruned to eliminate duplicates Z: 23 20.417 2.104 0.690 0.472 0.955 0.682 CB 1.320 23 residues pruned to eliminate duplicates Z: 49 44.935 2.261 0.696 0.635 0.938 0.792 CB 1.589 49 residues pruned to eliminate duplicates Z: 6 4.749 1.579 0.152 0.642 1.000 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 26 33.408 2.129 0.581 0.768 1.000 0.800 CB 1.566 26 residues pruned to eliminate duplicates Z: 14 21.593 1.913 0.736 0.878 0.923 0.769 CA 1.417 14 residues pruned to eliminate duplicates Z: 8 5.401 1.707 0.183 0.450 0.857 0.571 C 1.242 8 residues pruned to eliminate duplicates Z: 24 30.551 2.051 0.481 0.900 1.000 0.826 CB 1.499 24 residues pruned to eliminate duplicates Z: 55 47.649 2.215 0.952 0.599 0.963 0.704 CB 1.418 55 residues pruned to eliminate duplicates Z: 23 34.202 2.121 0.720 0.887 1.000 0.818 CB 1.441 23 residues pruned to eliminate duplicates Z: 53 51.317 2.221 0.738 0.647 0.962 0.712 CB 1.671 53 residues pruned to eliminate duplicates Z: 10 3.529 1.564 0.232 0.448 1.000 0.556 CB 0.644 Z: 12 25.379 2.104 0.705 0.918 1.000 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 10 16.089 2.152 0.697 0.447 1.000 0.667 CB 1.550 11 residues pruned to eliminate duplicates Z: 13 35.315 2.185 1.125 0.939 0.917 0.667 CB 1.665 13 residues pruned to eliminate duplicates Z: 12 20.942 2.173 0.438 0.841 0.909 0.455 CB 1.658 12 residues pruned to eliminate duplicates Z: 10 17.696 1.954 1.069 0.757 1.000 0.889 CB 1.161 10 residues pruned to eliminate duplicates Z: 25 22.903 2.036 0.642 0.647 0.875 0.750 CB 1.393 25 residues pruned to eliminate duplicates Z: 20 11.558 1.865 0.590 0.397 0.842 0.526 CB 1.183 16 residues pruned to eliminate duplicates Z: 21 32.351 2.187 0.799 0.767 0.900 0.450 CB 1.612 21 residues pruned to eliminate duplicates Z: 22 29.441 2.184 0.483 0.884 0.952 0.762 CB 1.506 22 residues pruned to eliminate duplicates Z: 6 2.212 1.422 -0.239 0.596 0.800 0.600 CB 1.042 3 residues pruned to eliminate duplicates Z: 24 28.693 2.030 0.613 0.878 0.957 0.696 CB 1.386 24 residues pruned to eliminate duplicates Z: 21 34.320 2.304 0.770 0.630 1.000 0.950 CB 1.666 21 residues pruned to eliminate duplicates Z: 92 62.660 2.212 0.804 0.628 0.967 0.681 CB 1.508 92 residues pruned to eliminate duplicates Z: 51 39.004 2.158 0.603 0.576 0.980 0.680 CB 1.511 51 residues pruned to eliminate duplicates Z: 14 20.577 1.933 0.723 0.886 1.000 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 7 9.040 1.933 0.498 0.831 1.000 0.833 CB 0.957 7 residues pruned to eliminate duplicates Z: 28 36.225 2.079 0.890 0.609 1.000 0.630 CB 1.600 28 residues pruned to eliminate duplicates Z: 10 14.444 1.938 0.589 0.814 0.889 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 32 37.694 2.246 0.806 0.593 0.935 0.742 CB 1.632 32 residues pruned to eliminate duplicates Z: 14 24.233 1.905 0.817 0.829 1.000 0.692 CB 1.461 14 residues pruned to eliminate duplicates Z: 7 3.823 1.542 0.446 0.442 0.833 0.333 CB 0.892 Z: 38 37.647 2.027 0.821 0.724 0.973 0.676 CB 1.409 38 residues pruned to eliminate duplicates Z: 13 26.933 2.179 0.733 0.897 0.917 0.583 CB 1.608 13 residues pruned to eliminate duplicates Z: 16 16.061 2.064 0.810 0.495 0.867 0.733 CB 1.287 16 residues pruned to eliminate duplicates Z: 13 13.971 1.827 0.875 0.591 0.917 0.750 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 3.738 1.695 0.061 0.307 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 13 15.289 1.788 0.914 0.593 0.917 0.750 CB 1.287 13 residues pruned to eliminate duplicates Z: 39 32.145 1.999 0.739 0.687 0.947 0.868 CB 1.333 40 residues pruned to eliminate duplicates Z: 41 51.374 2.205 0.938 0.747 0.975 0.825 CB 1.563 40 residues pruned to eliminate duplicates Z: 14 16.886 1.891 0.749 0.821 0.923 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 22 43.148 2.169 1.036 0.910 0.952 0.857 CB 1.588 22 residues pruned to eliminate duplicates Z: 13 14.926 1.987 0.788 0.571 0.833 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 7 16.488 1.911 1.055 0.678 1.000 0.500 CA 1.454 Z: 6 13.927 2.207 0.508 0.583 1.000 0.800 CA 1.729 6 residues pruned to eliminate duplicates Z: 93 56.714 2.124 0.813 0.578 0.967 0.696 CB 1.472 92 residues pruned to eliminate duplicates Z: 15 14.406 1.832 0.850 0.595 0.857 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 29 45.656 2.342 0.770 0.720 0.964 0.857 CB 1.769 29 residues pruned to eliminate duplicates Z: 38 42.837 2.313 0.803 0.570 0.946 0.703 CB 1.669 38 residues pruned to eliminate duplicates Z: 24 33.073 2.091 0.740 0.836 0.913 0.565 CB 1.554 24 residues pruned to eliminate duplicates Z: 7 2.425 1.218 0.365 0.257 0.833 0.333 CA 0.944 Z: 79 58.762 2.199 0.762 0.672 0.949 0.731 CB 1.544 86 residues pruned to eliminate duplicates Z: 77 51.838 2.120 0.898 0.621 0.934 0.789 CB 1.411 78 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.872 1.666 0.928 0.491 0.800 0.400 CA 1.207 6 residues pruned to eliminate duplicates Z: 83 62.126 2.252 0.712 0.650 0.951 0.756 CB 1.626 83 residues pruned to eliminate duplicates Z: 37 52.985 2.280 0.844 0.798 0.972 0.694 CB 1.665 37 residues pruned to eliminate duplicates Z: 6 3.434 1.463 0.449 0.270 1.000 0.800 CA 0.941 6 residues pruned to eliminate duplicates Z: 31 41.376 2.279 0.706 0.693 0.967 0.800 CB 1.684 31 residues pruned to eliminate duplicates Z: 29 47.258 2.306 0.858 0.714 1.000 0.893 CB 1.717 29 residues pruned to eliminate duplicates Z: 38 46.993 2.215 0.829 0.751 0.919 0.649 CB 1.659 38 residues pruned to eliminate duplicates Z: 37 51.248 2.271 0.839 0.771 0.944 0.722 CB 1.703 37 residues pruned to eliminate duplicates Z: 16 31.414 2.361 0.575 0.814 1.000 0.933 CB 1.660 16 residues pruned to eliminate duplicates Z: 39 42.046 2.192 0.683 0.755 0.921 0.737 CB 1.598 39 residues pruned to eliminate duplicates Z: 22 35.854 2.211 0.783 0.902 1.000 0.857 CB 1.416 22 residues pruned to eliminate duplicates Z: 37 49.027 2.256 0.894 0.761 0.917 0.694 CB 1.654 37 residues pruned to eliminate duplicates Z: 38 48.982 2.264 0.918 0.772 0.892 0.649 CB 1.634 38 residues pruned to eliminate duplicates Z: 83 66.916 2.256 0.807 0.672 0.951 0.671 CB 1.626 83 residues pruned to eliminate duplicates Z: 22 49.927 2.380 0.936 0.883 0.952 0.476 CB 1.796 22 residues pruned to eliminate duplicates Z: 38 44.128 2.202 0.828 0.685 0.946 0.730 CB 1.607 38 residues pruned to eliminate duplicates Z: 37 48.423 2.279 0.801 0.782 0.917 0.722 CB 1.674 37 residues pruned to eliminate duplicates Z: 73 60.833 2.276 0.784 0.664 0.917 0.639 CB 1.654 57 residues pruned to eliminate duplicates Z: 17 32.526 2.268 0.806 0.895 0.938 0.750 CB 1.518 17 residues pruned to eliminate duplicates Z: 22 56.617 2.374 1.051 0.886 1.000 0.714 CB 1.831 22 residues pruned to eliminate duplicates Z: 24 53.794 2.260 1.129 0.903 1.000 0.652 CB 1.661 23 residues pruned to eliminate duplicates Z: 23 46.716 2.344 0.928 0.881 0.955 0.636 CB 1.672 23 residues pruned to eliminate duplicates Z: 22 56.283 2.375 1.080 0.886 1.000 0.667 CB 1.793 22 residues pruned to eliminate duplicates Z: 38 47.957 2.207 0.883 0.715 0.946 0.568 CB 1.651 38 residues pruned to eliminate duplicates Z: 37 58.146 2.276 0.976 0.793 1.000 0.667 CB 1.667 37 residues pruned to eliminate duplicates Z: 37 33.469 2.121 0.508 0.686 0.944 0.500 CB 1.558 37 residues pruned to eliminate duplicates Z: 56 47.097 2.159 0.819 0.582 0.945 0.673 CB 1.581 56 residues pruned to eliminate duplicates Z: 79 67.130 2.266 0.732 0.672 0.974 0.705 CB 1.696 79 residues pruned to eliminate duplicates Z: 82 71.949 2.253 0.870 0.662 0.975 0.716 CB 1.674 38 residues pruned to eliminate duplicates Z: 12 12.255 1.736 0.687 0.562 0.909 0.364 CB 1.308 12 residues pruned to eliminate duplicates Z: 46 49.127 2.291 0.870 0.639 0.889 0.667 CB 1.688 46 residues pruned to eliminate duplicates Z: 74 54.319 2.224 0.809 0.593 0.932 0.685 CB 1.552 54 residues pruned to eliminate duplicates Z: 6 7.264 1.994 1.051 0.366 0.600 0.400 N 1.528 6 residues pruned to eliminate duplicates Z: 46 42.111 2.243 0.656 0.600 0.933 0.667 CB 1.646 46 residues pruned to eliminate duplicates Z: 80 67.270 2.260 0.795 0.681 0.975 0.747 CB 1.621 80 residues pruned to eliminate duplicates Z: 81 70.810 2.258 0.872 0.672 0.975 0.750 CB 1.640 81 residues pruned to eliminate duplicates Z: 53 54.702 2.246 0.983 0.618 0.942 0.692 CB 1.616 29 residues pruned to eliminate duplicates Z: 6 4.972 1.593 0.204 0.549 1.000 0.800 CA 1.105 Z: 47 48.301 2.234 0.805 0.630 1.000 0.717 CB 1.563 53 residues pruned to eliminate duplicates Z: 82 69.139 2.240 0.821 0.661 0.975 0.728 CB 1.662 82 residues pruned to eliminate duplicates Z: 80 70.608 2.267 0.818 0.684 0.987 0.696 CB 1.649 53 residues pruned to eliminate duplicates Z: 6 6.014 1.675 1.019 0.340 0.800 0.600 CA 1.183 6 residues pruned to eliminate duplicates Z: 45 52.210 2.274 0.850 0.659 0.977 0.795 CB 1.651 45 residues pruned to eliminate duplicates Z: 82 69.915 2.233 0.812 0.677 0.975 0.741 CB 1.671 82 residues pruned to eliminate duplicates Z: 82 69.164 2.276 0.792 0.682 0.975 0.704 CB 1.634 82 residues pruned to eliminate duplicates Z: 47 44.398 2.225 0.737 0.600 0.978 0.609 CB 1.574 47 residues pruned to eliminate duplicates Z: 25 29.816 2.154 0.472 0.801 0.917 0.750 CB 1.610 25 residues pruned to eliminate duplicates Z: 82 64.911 2.248 0.779 0.642 0.975 0.642 CB 1.618 82 residues pruned to eliminate duplicates Z: 53 51.981 2.259 0.762 0.625 0.962 0.635 CB 1.674 53 residues pruned to eliminate duplicates Z: 82 67.562 2.257 0.822 0.652 0.975 0.728 CB 1.625 82 residues pruned to eliminate duplicates Z: 83 69.267 2.265 0.852 0.677 0.976 0.780 CB 1.588 83 residues pruned to eliminate duplicates Z: 82 67.742 2.225 0.816 0.638 0.975 0.704 CB 1.678 82 residues pruned to eliminate duplicates Z: 74 60.882 2.195 0.834 0.679 0.945 0.658 CB 1.588 74 residues pruned to eliminate duplicates Z: 80 69.726 2.256 0.811 0.688 0.975 0.797 CB 1.659 80 residues pruned to eliminate duplicates Z: 66 65.133 2.277 0.871 0.680 0.969 0.662 CB 1.659 66 residues pruned to eliminate duplicates Z: 83 62.202 2.216 0.778 0.636 0.939 0.659 CB 1.633 83 residues pruned to eliminate duplicates Z: 67 61.560 2.250 0.841 0.640 0.955 0.667 CB 1.681 67 residues pruned to eliminate duplicates Z: 46 49.549 2.264 0.828 0.636 0.978 0.644 CB 1.608 46 residues pruned to eliminate duplicates Z: 44 40.572 2.175 0.800 0.632 0.930 0.767 CB 1.501 30 residues pruned to eliminate duplicates Z: 25 26.889 2.005 0.495 0.830 0.958 0.583 CB 1.437 25 residues pruned to eliminate duplicates Z: 33 47.030 2.213 0.881 0.719 0.969 0.625 CB 1.691 33 residues pruned to eliminate duplicates Z: 47 40.919 2.232 0.695 0.583 0.957 0.609 CB 1.539 47 residues pruned to eliminate duplicates Z: 55 51.031 2.234 0.782 0.640 0.963 0.667 CB 1.590 55 residues pruned to eliminate duplicates Z: 33 40.284 2.219 0.682 0.736 0.969 0.781 CB 1.594 33 residues pruned to eliminate duplicates Z: 47 45.144 2.225 0.727 0.608 0.957 0.739 CB 1.634 47 residues pruned to eliminate duplicates Z: 66 67.169 2.294 0.905 0.698 0.969 0.631 CB 1.643 66 residues pruned to eliminate duplicates Z: 54 45.299 2.197 0.708 0.607 0.943 0.623 CB 1.587 54 residues pruned to eliminate duplicates Z: 46 39.903 2.194 0.701 0.632 0.933 0.733 CB 1.508 46 residues pruned to eliminate duplicates Z: 94 70.769 2.244 0.777 0.636 0.978 0.742 CB 1.657 94 residues pruned to eliminate duplicates Z: 93 68.603 2.267 0.785 0.625 0.967 0.728 CB 1.624 93 residues pruned to eliminate duplicates Z: 9 9.610 2.105 0.485 0.487 0.750 0.750 CB 1.468 9 residues pruned to eliminate duplicates Z: 17 13.944 1.981 0.625 0.410 0.938 0.688 CB 1.270 17 residues pruned to eliminate duplicates Z: 16 18.395 2.088 0.882 0.497 0.867 0.600 CB 1.399 16 residues pruned to eliminate duplicates Z: 6 3.631 1.223 0.702 0.451 1.000 0.800 C 0.820 6 residues pruned to eliminate duplicates Z: 28 24.937 2.048 0.734 0.533 0.926 0.704 CB 1.414 28 residues pruned to eliminate duplicates Z: 6 8.983 1.818 0.676 0.496 1.000 1.000 C 1.324 6 residues pruned to eliminate duplicates Z: 24 24.166 2.199 0.859 0.626 0.783 0.696 CB 1.399 24 residues pruned to eliminate duplicates Z: 18 10.225 1.916 0.606 0.364 0.765 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 17 21.969 2.197 0.642 0.662 0.938 0.812 CB 1.398 17 residues pruned to eliminate duplicates Z: 12 12.836 2.112 0.259 0.561 0.909 0.818 CA 1.509 12 residues pruned to eliminate duplicates Z: 39 36.799 2.054 0.744 0.721 1.000 0.763 CB 1.364 39 residues pruned to eliminate duplicates Z: 38 36.334 2.076 0.758 0.729 0.973 0.730 CB 1.368 38 residues pruned to eliminate duplicates Z: 38 37.584 2.053 0.814 0.721 0.973 0.757 CB 1.397 38 residues pruned to eliminate duplicates Z: 13 16.343 2.230 0.634 0.624 0.833 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 95 60.694 2.191 0.726 0.634 0.989 0.702 CB 1.476 95 residues pruned to eliminate duplicates Z: 12 27.886 2.287 0.809 0.708 1.000 0.364 CB 1.683 12 residues pruned to eliminate duplicates Z: 91 57.008 2.157 0.734 0.621 0.978 0.667 CB 1.467 91 residues pruned to eliminate duplicates Z: 12 30.978 2.378 0.835 0.834 1.000 0.727 CB 1.604 12 residues pruned to eliminate duplicates Z: 26 32.173 2.034 0.805 0.815 1.000 0.800 CB 1.333 26 residues pruned to eliminate duplicates Z: 59 48.396 2.297 0.558 0.621 0.983 0.707 CB 1.612 59 residues pruned to eliminate duplicates Z: 72 55.031 2.221 0.700 0.684 0.958 0.648 CB 1.525 72 residues pruned to eliminate duplicates Z: 48 46.315 2.267 0.708 0.605 0.957 0.681 CB 1.649 48 residues pruned to eliminate duplicates Z: 78 53.301 2.170 0.674 0.629 0.961 0.662 CB 1.542 78 residues pruned to eliminate duplicates Z: 84 52.294 2.152 0.650 0.637 0.928 0.687 CB 1.533 84 residues pruned to eliminate duplicates Z: 59 43.977 2.172 0.778 0.553 0.897 0.603 CB 1.584 59 residues pruned to eliminate duplicates Z: 58 46.104 2.229 0.802 0.613 0.877 0.667 CB 1.557 58 residues pruned to eliminate duplicates Z: 76 53.393 2.163 0.656 0.644 0.987 0.680 CB 1.524 76 residues pruned to eliminate duplicates Z: 63 46.239 2.198 0.633 0.583 0.952 0.645 CB 1.587 63 residues pruned to eliminate duplicates Z: 49 43.663 2.284 0.660 0.613 0.938 0.708 CB 1.593 49 residues pruned to eliminate duplicates Z: 98 58.071 2.123 0.761 0.636 0.938 0.732 CB 1.480 197 residues pruned to eliminate duplicates Z: 47 48.824 2.280 0.826 0.630 0.957 0.696 CB 1.600 Z: 6 4.759 1.878 0.400 0.331 0.800 0.400 CA 1.218 Z: 6 4.497 1.760 0.677 0.352 0.800 0.200 CA 0.999 Z: 6 5.084 1.753 0.448 0.380 0.800 0.600 CB 1.272 Z: 6 4.731 1.592 0.641 0.304 1.000 0.600 N 1.007 Z: 6 4.065 1.618 0.369 0.407 1.000 0.400 CA 0.905 6 residues pruned to eliminate duplicates Z: 84 56.646 2.132 0.782 0.643 0.952 0.723 CB 1.505 67 residues pruned to eliminate duplicates Z: 24 30.908 2.184 0.401 0.804 1.000 0.783 CB 1.615 24 residues pruned to eliminate duplicates Z: 59 49.458 2.256 0.706 0.578 1.000 0.724 CB 1.564 47 residues pruned to eliminate duplicates Z: 22 27.836 2.189 0.326 0.858 0.952 0.714 CB 1.618 22 residues pruned to eliminate duplicates Z: 83 57.367 2.161 0.794 0.627 0.951 0.756 CB 1.524 83 residues pruned to eliminate duplicates Z: 85 61.122 2.160 0.818 0.662 0.988 0.726 CB 1.479 83 residues pruned to eliminate duplicates Z: 24 39.061 2.153 0.761 0.900 1.000 0.739 CB 1.534 24 residues pruned to eliminate duplicates Z: 60 49.927 2.226 0.802 0.575 0.983 0.712 CB 1.533 59 residues pruned to eliminate duplicates Z: 23 35.039 2.152 0.629 0.897 1.000 0.864 CB 1.525 23 residues pruned to eliminate duplicates Z: 49 49.962 2.275 0.780 0.625 0.979 0.750 CB 1.616 49 residues pruned to eliminate duplicates Z: 63 48.196 2.203 0.787 0.531 0.968 0.710 CB 1.557 63 residues pruned to eliminate duplicates Z: 90 59.067 2.162 0.862 0.643 0.933 0.730 CB 1.459 90 residues pruned to eliminate duplicates Z: 21 41.276 2.248 0.721 0.893 1.000 0.600 CB 1.713 21 residues pruned to eliminate duplicates Z: 79 54.359 2.125 0.754 0.639 0.962 0.692 CB 1.508 79 residues pruned to eliminate duplicates Z: 82 58.620 2.150 0.772 0.666 0.975 0.741 CB 1.503 82 residues pruned to eliminate duplicates Z: 59 54.108 2.266 0.811 0.576 1.000 0.690 CB 1.609 60 residues pruned to eliminate duplicates Z: 10 16.931 1.935 0.560 0.887 0.889 0.667 CB 1.517 10 residues pruned to eliminate duplicates Z: 14 15.744 1.923 0.491 0.667 0.846 0.615 CB 1.543 14 residues pruned to eliminate duplicates Z: 51 45.983 2.248 0.757 0.591 0.940 0.740 CB 1.606 51 residues pruned to eliminate duplicates Z: 59 51.567 2.255 0.793 0.575 0.983 0.776 CB 1.585 59 residues pruned to eliminate duplicates Z: 22 31.418 2.131 0.672 0.870 0.905 0.619 CB 1.552 22 residues pruned to eliminate duplicates Z: 59 50.211 2.261 0.717 0.621 0.966 0.759 CB 1.570 59 residues pruned to eliminate duplicates Z: 25 22.155 1.950 0.577 0.606 0.958 0.625 CB 1.388 25 residues pruned to eliminate duplicates Z: 17 18.940 2.044 0.492 0.653 0.938 0.500 CB 1.436 17 residues pruned to eliminate duplicates Z: 84 55.429 2.135 0.740 0.635 0.964 0.723 CB 1.498 84 residues pruned to eliminate duplicates Z: 9 12.145 1.922 0.615 0.469 1.000 0.500 CB 1.428 9 residues pruned to eliminate duplicates Z: 26 22.151 2.087 0.474 0.590 0.920 0.600 CB 1.436 26 residues pruned to eliminate duplicates Z: 68 54.421 2.245 0.736 0.620 0.940 0.642 CB 1.619 68 residues pruned to eliminate duplicates Z: 25 24.909 2.088 0.677 0.613 0.917 0.708 CB 1.423 25 residues pruned to eliminate duplicates Z: 25 25.262 2.067 0.576 0.665 0.958 0.625 CB 1.418 25 residues pruned to eliminate duplicates Z: 14 15.219 1.989 0.823 0.575 0.923 0.846 CB 1.173 14 residues pruned to eliminate duplicates Z: 13 15.570 2.065 0.568 0.506 1.000 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 6 10.001 1.802 0.959 0.473 1.000 0.800 CA 1.302 6 residues pruned to eliminate duplicates Z: 13 14.178 2.098 0.551 0.441 0.917 0.667 CB 1.458 13 residues pruned to eliminate duplicates Z: 13 14.697 2.020 0.899 0.457 0.917 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 12 13.425 2.131 0.888 0.464 0.818 0.636 CB 1.276 12 residues pruned to eliminate duplicates Z: 16 18.706 2.094 0.643 0.541 0.933 0.667 CB 1.444 16 residues pruned to eliminate duplicates Z: 25 29.253 2.064 0.622 0.667 1.000 0.667 CB 1.528 24 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 8 B: 71 C: 12 D: 40 E: 55 CC for partial structure against native data = 41.50 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.415, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1198 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 258 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 40.295 2.461 0.749 0.942 1.000 1.000 CB 1.874 B: 12 41.376 2.475 0.924 0.927 1.000 0.909 CB 1.836 12 residues pruned to eliminate duplicates C: 21 29.762 2.226 0.533 0.873 0.900 0.850 CB 1.579 D: 22 33.848 2.177 0.611 0.936 1.000 0.905 CB 1.466 14 residues pruned to eliminate duplicates E: 12 38.597 2.483 0.741 0.939 1.000 1.000 CB 1.871 12 residues pruned to eliminate duplicates F: 21 36.429 2.244 0.582 0.893 0.950 0.800 CB 1.734 21 residues pruned to eliminate duplicates G: 10 24.187 2.143 0.522 0.896 1.000 0.889 CA 1.770 10 residues pruned to eliminate duplicates H: 16 15.857 1.993 0.672 0.405 0.933 0.467 CB 1.455 I: 13 37.108 2.356 0.827 0.933 1.000 1.000 CB 1.737 13 residues pruned to eliminate duplicates J: 16 29.367 2.112 0.756 0.909 1.000 0.867 CB 1.451 K: 22 34.396 2.208 0.499 0.870 1.000 0.810 CB 1.656 22 residues pruned to eliminate duplicates L: 24 37.966 2.239 0.636 0.889 0.913 0.870 CA 1.705 16 residues pruned to eliminate duplicates M: 25 28.830 2.026 0.553 0.847 1.000 0.542 CB 1.388 N: 11 22.100 2.110 0.379 0.910 1.000 0.900 CB 1.702 11 residues pruned to eliminate duplicates O: 16 32.441 2.131 0.917 0.932 0.933 0.800 CA 1.534 16 residues pruned to eliminate duplicates P: 21 38.944 2.227 0.710 0.918 1.000 0.850 CB 1.613 21 residues pruned to eliminate duplicates Q: 23 28.707 2.137 0.336 0.872 1.000 0.818 CB 1.562 24 residues pruned to eliminate duplicates R: 24 35.632 2.051 0.744 0.876 1.000 0.739 CB 1.509 24 residues pruned to eliminate duplicates S: 22 31.824 2.202 0.324 0.883 1.000 0.762 CB 1.722 21 residues pruned to eliminate duplicates T: 78 67.517 2.261 0.805 0.691 0.974 0.740 CB 1.626 45 residues pruned to eliminate duplicates U: 83 56.149 2.207 0.722 0.625 0.939 0.720 CB 1.544 47 residues pruned to eliminate duplicates V: 14 31.663 2.360 0.597 0.923 1.000 1.000 CB 1.638 14 residues pruned to eliminate duplicates W: 13 37.717 2.417 0.801 0.934 1.000 0.917 CB 1.745 13 residues pruned to eliminate duplicates X: 23 52.668 2.266 1.077 0.929 1.000 0.773 CB 1.669 23 residues pruned to eliminate duplicates Y: 23 34.583 2.118 0.886 0.848 0.955 0.864 CB 1.435 23 residues pruned to eliminate duplicates Z: 13 26.024 2.296 0.411 0.882 1.000 0.917 CB 1.679 13 residues pruned to eliminate duplicates Z: 14 41.231 2.370 0.866 0.937 1.000 0.846 CB 1.800 14 residues pruned to eliminate duplicates Z: 85 59.695 2.219 0.696 0.640 0.952 0.714 CB 1.593 87 residues pruned to eliminate duplicates Z: 13 23.357 2.299 0.844 0.619 1.000 0.750 CB 1.420 Z: 90 66.900 2.243 0.783 0.655 0.978 0.708 CB 1.570 89 residues pruned to eliminate duplicates Z: 32 41.283 2.230 0.725 0.740 1.000 0.774 CB 1.554 32 residues pruned to eliminate duplicates Z: 53 49.644 2.175 0.926 0.629 0.942 0.615 CB 1.545 53 residues pruned to eliminate duplicates Z: 25 27.734 1.985 0.394 0.809 1.000 0.750 CA 1.564 25 residues pruned to eliminate duplicates Z: 95 62.584 2.233 0.720 0.606 0.957 0.691 CB 1.588 96 residues pruned to eliminate duplicates Z: 14 25.281 2.065 0.592 0.843 1.000 0.846 CB 1.589 14 residues pruned to eliminate duplicates Z: 37 43.338 2.201 0.712 0.790 0.917 0.750 CB 1.621 37 residues pruned to eliminate duplicates Z: 40 34.945 2.153 0.673 0.638 0.897 0.769 CB 1.521 40 residues pruned to eliminate duplicates Z: 12 22.625 2.024 0.706 0.836 1.000 0.455 CA 1.479 12 residues pruned to eliminate duplicates Z: 24 28.948 2.059 0.362 0.892 0.957 0.957 CA 1.616 24 residues pruned to eliminate duplicates Z: 21 38.978 2.189 0.909 0.856 0.950 0.650 CB 1.619 21 residues pruned to eliminate duplicates Z: 16 37.021 2.105 1.108 0.948 1.000 0.867 CB 1.487 16 residues pruned to eliminate duplicates Z: 19 27.955 2.241 0.923 0.425 1.000 0.611 CB 1.653 19 residues pruned to eliminate duplicates Z: 37 49.026 2.209 0.796 0.793 0.944 0.806 CB 1.686 37 residues pruned to eliminate duplicates Z: 22 39.113 2.167 0.877 0.938 1.000 0.762 CB 1.459 22 residues pruned to eliminate duplicates Z: 68 44.324 2.249 0.631 0.558 0.925 0.657 CB 1.507 68 residues pruned to eliminate duplicates Z: 22 31.088 2.171 0.288 0.885 1.000 0.857 CB 1.753 22 residues pruned to eliminate duplicates Z: 16 30.633 2.086 0.884 0.889 0.933 0.867 CB 1.553 16 residues pruned to eliminate duplicates Z: 24 28.024 2.070 0.376 0.855 0.957 0.826 CA 1.582 24 residues pruned to eliminate duplicates Z: 46 43.089 2.215 0.697 0.602 1.000 0.733 CB 1.551 46 residues pruned to eliminate duplicates Z: 6 18.957 2.283 0.600 0.813 1.000 0.800 CA 1.768 6 residues pruned to eliminate duplicates Z: 99 57.099 2.178 0.663 0.583 0.980 0.704 CB 1.502 99 residues pruned to eliminate duplicates Z: 46 45.282 2.240 0.745 0.608 0.956 0.644 CB 1.632 46 residues pruned to eliminate duplicates Z: 74 55.499 2.231 0.724 0.614 0.918 0.658 CB 1.652 74 residues pruned to eliminate duplicates Z: 39 40.266 2.193 0.710 0.727 0.921 0.658 CB 1.541 39 residues pruned to eliminate duplicates Z: 10 20.370 2.240 0.847 0.550 1.000 0.667 CB 1.563 10 residues pruned to eliminate duplicates Z: 68 59.622 2.230 0.844 0.607 0.940 0.672 CB 1.701 59 residues pruned to eliminate duplicates Z: 32 17.992 1.918 0.567 0.368 0.839 0.387 CB 1.478 32 residues pruned to eliminate duplicates Z: 47 53.620 2.193 0.902 0.688 0.978 0.717 CB 1.631 46 residues pruned to eliminate duplicates Z: 23 35.615 2.159 0.650 0.878 1.000 0.682 CB 1.547 23 residues pruned to eliminate duplicates Z: 22 29.447 2.201 0.423 0.874 0.905 0.714 CB 1.650 22 residues pruned to eliminate duplicates Z: 22 37.908 2.157 0.734 0.926 1.000 0.905 CB 1.552 16 residues pruned to eliminate duplicates Z: 21 37.994 2.144 0.770 0.934 1.000 0.700 CB 1.561 21 residues pruned to eliminate duplicates Z: 17 28.390 2.019 0.821 0.814 0.875 0.750 CB 1.679 17 residues pruned to eliminate duplicates Z: 15 17.669 2.186 0.735 0.527 0.857 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 25 31.228 2.039 0.597 0.800 1.000 0.708 CB 1.506 25 residues pruned to eliminate duplicates Z: 76 59.740 2.189 0.800 0.632 0.947 0.680 CB 1.633 76 residues pruned to eliminate duplicates Z: 16 28.441 2.106 0.817 0.873 0.933 0.933 CB 1.497 16 residues pruned to eliminate duplicates Z: 23 31.665 2.122 0.625 0.884 0.955 0.864 CB 1.482 23 residues pruned to eliminate duplicates Z: 13 45.520 2.421 1.150 0.923 1.000 0.917 CB 1.774 13 residues pruned to eliminate duplicates Z: 9 23.210 2.089 0.693 0.903 1.000 0.875 CA 1.654 9 residues pruned to eliminate duplicates Z: 22 35.810 2.188 0.540 0.881 1.000 0.810 CB 1.679 22 residues pruned to eliminate duplicates Z: 30 42.057 2.287 0.732 0.672 1.000 0.724 CB 1.682 30 residues pruned to eliminate duplicates Z: 11 17.101 2.060 0.199 0.927 1.000 0.800 CA 1.535 11 residues pruned to eliminate duplicates Z: 24 28.598 2.072 0.393 0.855 0.957 0.826 CB 1.593 24 residues pruned to eliminate duplicates Z: 22 35.559 2.180 0.519 0.876 1.000 0.905 CB 1.704 22 residues pruned to eliminate duplicates Z: 14 20.593 2.223 0.774 0.576 0.923 0.692 CB 1.458 Z: 22 35.515 2.132 0.667 0.862 1.000 0.762 CB 1.602 22 residues pruned to eliminate duplicates Z: 21 37.543 2.206 0.771 0.909 0.950 0.650 CB 1.605 21 residues pruned to eliminate duplicates Z: 21 34.216 2.258 0.481 0.884 1.000 0.700 CB 1.654 21 residues pruned to eliminate duplicates Z: 24 31.904 2.142 0.415 0.865 0.957 0.696 CB 1.681 24 residues pruned to eliminate duplicates Z: 15 24.488 2.148 0.381 0.819 1.000 0.929 CB 1.673 15 residues pruned to eliminate duplicates Z: 22 31.765 2.191 0.546 0.919 0.905 0.857 CB 1.594 22 residues pruned to eliminate duplicates Z: 53 48.190 2.211 0.756 0.595 0.962 0.615 CB 1.635 53 residues pruned to eliminate duplicates Z: 41 41.660 2.181 0.713 0.704 0.900 0.725 CB 1.627 41 residues pruned to eliminate duplicates Z: 10 16.596 1.936 0.682 0.863 0.889 0.889 CA 1.402 10 residues pruned to eliminate duplicates Z: 37 37.240 2.114 0.705 0.678 0.944 0.639 CB 1.549 37 residues pruned to eliminate duplicates Z: 39 40.690 2.217 0.614 0.706 0.974 0.711 CB 1.571 39 residues pruned to eliminate duplicates Z: 22 31.317 2.142 0.369 0.881 1.000 0.810 CB 1.688 22 residues pruned to eliminate duplicates Z: 58 46.992 2.258 0.640 0.583 0.982 0.702 CB 1.579 58 residues pruned to eliminate duplicates Z: 101 61.973 2.166 0.832 0.610 0.940 0.650 CB 1.497 101 residues pruned to eliminate duplicates Z: 9 12.629 1.957 0.428 0.827 0.875 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 22 30.965 2.194 0.426 0.871 0.952 0.714 CB 1.655 22 residues pruned to eliminate duplicates Z: 20 45.230 2.211 1.131 0.921 1.000 0.737 CB 1.550 20 residues pruned to eliminate duplicates Z: 13 15.724 1.975 0.509 0.719 1.000 0.917 CB 1.249 13 residues pruned to eliminate duplicates Z: 86 60.258 2.169 0.779 0.651 0.953 0.706 CB 1.545 86 residues pruned to eliminate duplicates Z: 23 31.122 2.119 0.434 0.856 1.000 0.773 CB 1.610 23 residues pruned to eliminate duplicates Z: 28 27.837 2.089 0.789 0.569 0.926 0.704 CB 1.448 42 residues pruned to eliminate duplicates Z: 21 46.058 2.206 1.075 0.917 0.950 0.500 CB 1.671 21 residues pruned to eliminate duplicates Z: 11 9.848 1.820 0.961 0.439 0.700 0.600 CA 1.328 Z: 58 44.439 2.176 0.765 0.581 0.912 0.702 CB 1.554 58 residues pruned to eliminate duplicates Z: 54 39.136 2.167 0.655 0.543 0.943 0.623 CB 1.523 54 residues pruned to eliminate duplicates Z: 20 32.739 2.258 0.468 0.874 1.000 0.842 CB 1.649 20 residues pruned to eliminate duplicates Z: 23 38.176 2.120 0.843 0.917 0.909 0.864 CB 1.618 23 residues pruned to eliminate duplicates Z: 15 33.091 2.168 0.725 0.934 1.000 0.929 CB 1.648 15 residues pruned to eliminate duplicates Z: 14 15.010 2.100 0.603 0.476 0.923 0.615 CB 1.374 14 residues pruned to eliminate duplicates Z: 31 30.837 2.148 0.567 0.644 0.933 0.833 CA 1.567 31 residues pruned to eliminate duplicates Z: 22 30.182 2.142 0.473 0.887 1.000 0.762 CB 1.506 22 residues pruned to eliminate duplicates Z: 22 31.746 2.203 0.452 0.896 0.952 0.810 CB 1.628 22 residues pruned to eliminate duplicates Z: 23 36.511 2.128 0.672 0.931 0.955 0.773 CB 1.602 23 residues pruned to eliminate duplicates Z: 12 18.739 2.089 0.821 0.614 0.909 0.818 CB 1.467 12 residues pruned to eliminate duplicates Z: 38 39.780 2.229 0.656 0.721 0.946 0.676 CB 1.534 38 residues pruned to eliminate duplicates Z: 21 34.218 2.248 0.586 0.891 0.950 0.800 CB 1.624 21 residues pruned to eliminate duplicates Z: 41 38.887 2.166 0.578 0.701 0.925 0.775 CB 1.619 41 residues pruned to eliminate duplicates Z: 21 36.009 2.212 0.587 0.890 0.950 0.700 CB 1.736 21 residues pruned to eliminate duplicates Z: 72 61.895 2.217 0.943 0.636 0.958 0.563 CB 1.567 72 residues pruned to eliminate duplicates Z: 36 34.363 2.129 0.607 0.675 0.943 0.686 CB 1.532 36 residues pruned to eliminate duplicates Z: 13 20.517 2.013 0.761 0.739 1.000 0.667 CB 1.349 13 residues pruned to eliminate duplicates Z: 38 42.388 2.216 0.778 0.744 0.892 0.730 CB 1.594 38 residues pruned to eliminate duplicates Z: 15 13.603 2.064 0.529 0.489 0.857 0.643 CB 1.359 14 residues pruned to eliminate duplicates Z: 30 37.928 2.193 0.672 0.721 0.966 0.828 CB 1.630 30 residues pruned to eliminate duplicates Z: 14 27.857 2.058 0.814 0.841 1.000 0.769 CB 1.543 14 residues pruned to eliminate duplicates Z: 14 20.705 2.177 0.758 0.515 1.000 0.692 CB 1.479 16 residues pruned to eliminate duplicates Z: 12 13.387 1.974 0.969 0.542 0.909 0.909 CB 1.097 12 residues pruned to eliminate duplicates Z: 22 34.974 2.179 0.491 0.903 1.000 0.905 CB 1.674 22 residues pruned to eliminate duplicates Z: 53 47.743 2.172 0.769 0.608 0.962 0.615 CB 1.618 37 residues pruned to eliminate duplicates Z: 23 40.099 2.126 0.908 0.923 0.955 0.773 CB 1.552 23 residues pruned to eliminate duplicates Z: 23 32.261 2.149 0.512 0.904 1.000 0.909 CB 1.508 23 residues pruned to eliminate duplicates Z: 10 13.769 1.982 0.420 0.770 0.889 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 22 18.382 2.060 0.558 0.512 0.905 0.667 CA 1.365 22 residues pruned to eliminate duplicates Z: 14 23.279 2.029 0.630 0.776 1.000 0.846 CB 1.530 14 residues pruned to eliminate duplicates Z: 22 27.158 2.177 0.340 0.863 0.905 0.714 CB 1.647 22 residues pruned to eliminate duplicates Z: 15 33.655 2.199 0.790 0.932 1.000 0.857 CA 1.596 15 residues pruned to eliminate duplicates Z: 13 25.169 1.950 0.877 0.871 1.000 0.750 CB 1.447 13 residues pruned to eliminate duplicates Z: 21 35.884 2.272 0.474 0.902 1.000 0.800 CB 1.709 21 residues pruned to eliminate duplicates Z: 12 19.076 1.979 0.835 0.693 0.909 0.818 CB 1.461 12 residues pruned to eliminate duplicates Z: 13 25.779 2.068 0.656 0.904 1.000 0.833 CB 1.548 13 residues pruned to eliminate duplicates Z: 46 48.474 2.258 0.700 0.658 1.000 0.733 CB 1.626 46 residues pruned to eliminate duplicates Z: 21 35.506 2.147 0.813 0.921 0.950 0.700 CB 1.510 21 residues pruned to eliminate duplicates Z: 8 10.793 1.967 0.705 0.411 1.000 0.714 CA 1.336 Z: 11 30.093 2.084 0.849 0.918 1.000 0.700 CB 1.742 11 residues pruned to eliminate duplicates Z: 69 40.801 2.115 0.590 0.596 0.941 0.706 CB 1.426 69 residues pruned to eliminate duplicates Z: 16 23.339 2.062 0.340 0.922 1.000 1.000 CA 1.534 16 residues pruned to eliminate duplicates Z: 22 36.205 2.192 0.535 0.874 1.000 0.810 CB 1.708 22 residues pruned to eliminate duplicates Z: 22 29.039 2.244 1.008 0.460 0.905 0.667 CB 1.619 22 residues pruned to eliminate duplicates Z: 94 62.412 2.212 0.719 0.633 0.935 0.699 CB 1.607 94 residues pruned to eliminate duplicates Z: 37 39.841 2.187 0.786 0.645 0.944 0.778 CA 1.572 37 residues pruned to eliminate duplicates Z: 15 31.568 2.163 0.812 0.932 1.000 0.929 CA 1.503 15 residues pruned to eliminate duplicates Z: 14 41.350 2.333 1.244 0.947 1.000 0.923 CB 1.515 14 residues pruned to eliminate duplicates Z: 22 30.250 2.159 0.465 0.840 0.952 0.714 CB 1.635 22 residues pruned to eliminate duplicates Z: 59 46.961 2.233 0.760 0.570 0.948 0.672 CB 1.546 59 residues pruned to eliminate duplicates Z: 37 35.174 2.170 0.626 0.661 0.944 0.778 CB 1.515 37 residues pruned to eliminate duplicates Z: 11 18.816 1.908 0.421 0.907 1.000 0.900 CA 1.560 11 residues pruned to eliminate duplicates Z: 21 30.953 2.234 0.415 0.890 0.950 0.700 CB 1.657 21 residues pruned to eliminate duplicates Z: 15 39.346 2.190 0.994 0.953 1.000 1.000 CB 1.657 15 residues pruned to eliminate duplicates Z: 34 44.884 2.270 0.628 0.798 1.000 0.727 CB 1.630 34 residues pruned to eliminate duplicates Z: 26 27.461 2.128 0.513 0.736 0.920 0.760 CB 1.500 26 residues pruned to eliminate duplicates Z: 12 8.493 1.894 0.131 0.567 0.727 0.364 CB 1.540 12 residues pruned to eliminate duplicates Z: 22 31.672 2.175 0.584 0.864 1.000 0.571 CB 1.471 22 residues pruned to eliminate duplicates Z: 38 33.153 2.088 0.689 0.647 0.919 0.703 CB 1.466 38 residues pruned to eliminate duplicates Z: 34 35.849 2.187 0.749 0.595 0.909 0.606 CB 1.639 34 residues pruned to eliminate duplicates Z: 21 33.401 2.224 0.519 0.859 0.950 0.850 CB 1.713 21 residues pruned to eliminate duplicates Z: 47 43.529 2.228 0.722 0.607 0.957 0.674 CB 1.580 47 residues pruned to eliminate duplicates Z: 12 33.041 2.205 0.952 0.892 1.000 0.545 CB 1.662 12 residues pruned to eliminate duplicates Z: 31 33.763 2.188 0.637 0.621 0.933 0.800 CB 1.644 31 residues pruned to eliminate duplicates Z: 59 45.841 2.198 0.729 0.580 0.966 0.690 CB 1.519 59 residues pruned to eliminate duplicates Z: 25 29.274 2.098 0.803 0.690 0.875 0.708 CB 1.517 25 residues pruned to eliminate duplicates Z: 12 8.941 1.813 0.500 0.511 0.818 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 52 43.621 2.128 0.819 0.571 0.941 0.588 CB 1.566 52 residues pruned to eliminate duplicates Z: 13 16.698 2.081 0.124 0.920 1.000 1.000 CB 1.451 13 residues pruned to eliminate duplicates Z: 95 56.210 2.225 0.624 0.609 0.947 0.745 CB 1.529 95 residues pruned to eliminate duplicates Z: 64 43.038 2.109 0.742 0.579 0.873 0.698 CB 1.568 108 residues pruned to eliminate duplicates Z: 23 40.093 2.091 0.839 0.916 0.955 0.864 CB 1.645 23 residues pruned to eliminate duplicates Z: 34 34.068 2.190 0.640 0.688 0.939 0.727 CA 1.479 34 residues pruned to eliminate duplicates Z: 38 47.194 2.270 0.661 0.749 0.973 0.784 CB 1.693 38 residues pruned to eliminate duplicates Z: 24 20.350 1.797 0.677 0.819 0.913 0.348 CB 1.169 24 residues pruned to eliminate duplicates Z: 21 33.148 2.136 0.690 0.908 0.950 0.600 CB 1.535 21 residues pruned to eliminate duplicates Z: 6 3.564 1.328 1.018 0.297 1.000 0.400 CA 0.746 6 residues pruned to eliminate duplicates Z: 84 67.291 2.220 0.768 0.662 0.976 0.699 CB 1.660 84 residues pruned to eliminate duplicates Z: 11 13.825 1.956 0.858 0.567 0.800 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 14.682 2.024 0.488 0.803 1.000 0.875 CB 1.322 9 residues pruned to eliminate duplicates Z: 13 29.876 1.939 1.116 0.908 1.000 0.750 CB 1.493 13 residues pruned to eliminate duplicates Z: 79 51.830 2.170 0.770 0.622 0.923 0.769 CB 1.475 79 residues pruned to eliminate duplicates Z: 38 35.793 2.265 0.696 0.527 0.973 0.784 CB 1.533 38 residues pruned to eliminate duplicates Z: 14 10.825 1.796 0.692 0.520 0.846 0.615 CB 1.145 18 residues pruned to eliminate duplicates Z: 9 11.852 1.915 0.646 0.461 0.875 0.625 CB 1.582 8 residues pruned to eliminate duplicates Z: 23 27.316 2.069 0.438 0.895 0.955 0.773 CB 1.469 23 residues pruned to eliminate duplicates Z: 14 31.371 2.244 0.913 0.930 1.000 0.692 CB 1.417 14 residues pruned to eliminate duplicates Z: 13 21.246 1.979 0.795 0.777 1.000 0.917 CB 1.351 13 residues pruned to eliminate duplicates Z: 7 13.944 1.970 0.419 0.789 1.000 0.833 CB 1.580 7 residues pruned to eliminate duplicates Z: 6 5.772 1.788 0.342 0.804 0.600 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 36 46.949 2.217 0.802 0.760 0.971 0.743 CB 1.623 36 residues pruned to eliminate duplicates Z: 22 31.436 2.157 0.458 0.889 1.000 0.810 CB 1.571 22 residues pruned to eliminate duplicates Z: 7 4.914 1.624 0.608 0.805 0.833 0.333 CB 0.706 Z: 83 66.551 2.234 0.752 0.667 0.988 0.768 CB 1.629 83 residues pruned to eliminate duplicates Z: 7 14.918 2.058 0.977 0.512 1.000 0.833 CB 1.479 14 residues pruned to eliminate duplicates Z: 22 30.799 2.199 0.354 0.879 1.000 0.905 CB 1.637 22 residues pruned to eliminate duplicates Z: 37 38.915 2.098 0.769 0.676 0.972 0.861 CB 1.528 37 residues pruned to eliminate duplicates Z: 17 26.259 2.211 0.507 0.852 0.938 0.812 CB 1.554 17 residues pruned to eliminate duplicates Z: 21 26.334 2.181 0.404 0.848 0.900 0.600 CB 1.585 21 residues pruned to eliminate duplicates Z: 50 47.553 2.178 0.663 0.732 0.980 0.735 CB 1.555 50 residues pruned to eliminate duplicates Z: 7 3.751 1.647 0.421 0.309 0.667 0.333 CB 1.213 Z: 6 4.985 1.479 1.121 0.656 0.800 0.800 N 0.768 Z: 57 43.888 2.163 0.671 0.606 0.946 0.661 CB 1.550 73 residues pruned to eliminate duplicates Z: 30 46.104 2.228 0.869 0.737 1.000 0.793 CB 1.661 30 residues pruned to eliminate duplicates Z: 36 37.073 2.128 0.587 0.687 0.971 0.686 CB 1.609 36 residues pruned to eliminate duplicates Z: 78 69.417 2.256 0.812 0.670 0.987 0.727 CB 1.675 78 residues pruned to eliminate duplicates Z: 47 42.694 2.253 0.605 0.625 0.935 0.674 CB 1.654 47 residues pruned to eliminate duplicates Z: 13 22.293 2.167 0.743 0.478 1.000 0.500 CA 1.741 13 residues pruned to eliminate duplicates Z: 28 31.303 2.323 0.778 0.442 1.000 0.704 CB 1.549 28 residues pruned to eliminate duplicates Z: 17 14.987 1.912 0.851 0.469 0.812 0.688 CB 1.344 17 residues pruned to eliminate duplicates Z: 23 40.004 2.295 0.833 0.658 0.955 0.773 CA 1.834 23 residues pruned to eliminate duplicates Z: 15 31.814 2.113 0.727 0.928 1.000 0.714 CB 1.632 15 residues pruned to eliminate duplicates Z: 13 21.137 2.027 0.711 0.782 0.917 0.250 CA 1.497 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.778 1.735 0.364 0.360 1.000 0.800 CA 0.830 6 residues pruned to eliminate duplicates Z: 37 49.748 2.205 0.752 0.770 1.000 0.667 CB 1.690 37 residues pruned to eliminate duplicates Z: 36 45.359 2.255 0.675 0.756 0.971 0.714 CB 1.664 36 residues pruned to eliminate duplicates Z: 38 46.741 2.191 0.809 0.745 0.973 0.703 CB 1.600 38 residues pruned to eliminate duplicates Z: 38 44.924 2.172 0.768 0.766 0.946 0.703 CB 1.605 38 residues pruned to eliminate duplicates Z: 37 41.215 2.192 0.618 0.759 0.972 0.667 CB 1.583 37 residues pruned to eliminate duplicates Z: 37 42.197 2.193 0.764 0.745 0.917 0.833 CB 1.593 37 residues pruned to eliminate duplicates Z: 28 44.041 2.247 0.842 0.763 1.000 0.852 CB 1.621 28 residues pruned to eliminate duplicates Z: 14 40.611 2.348 0.970 0.920 1.000 0.846 CB 1.715 14 residues pruned to eliminate duplicates Z: 24 27.252 2.095 0.593 0.665 0.957 0.739 CB 1.528 24 residues pruned to eliminate duplicates Z: 37 41.373 2.181 0.780 0.772 0.889 0.722 CB 1.571 37 residues pruned to eliminate duplicates Z: 30 38.084 2.241 0.861 0.700 0.931 0.759 CB 1.518 30 residues pruned to eliminate duplicates Z: 38 47.426 2.159 0.858 0.783 0.946 0.730 CB 1.602 38 residues pruned to eliminate duplicates Z: 37 43.619 2.178 0.837 0.745 0.944 0.667 CB 1.546 37 residues pruned to eliminate duplicates Z: 38 41.012 2.162 0.798 0.706 0.919 0.757 CB 1.566 38 residues pruned to eliminate duplicates Z: 31 39.295 2.200 0.721 0.701 1.000 0.733 CB 1.577 31 residues pruned to eliminate duplicates Z: 23 41.786 2.289 0.721 0.844 1.000 0.545 CB 1.683 23 residues pruned to eliminate duplicates Z: 81 56.792 2.174 0.718 0.618 0.950 0.550 CB 1.600 81 residues pruned to eliminate duplicates Z: 36 46.338 2.215 0.906 0.763 0.943 0.657 CB 1.557 36 residues pruned to eliminate duplicates Z: 38 48.391 2.181 0.894 0.761 0.973 0.703 CB 1.569 38 residues pruned to eliminate duplicates Z: 37 53.042 2.226 0.886 0.771 1.000 0.611 CB 1.657 37 residues pruned to eliminate duplicates Z: 29 44.040 2.234 0.911 0.757 0.964 0.714 CB 1.608 29 residues pruned to eliminate duplicates Z: 41 44.345 2.175 0.814 0.712 0.925 0.650 CB 1.585 41 residues pruned to eliminate duplicates Z: 36 48.539 2.219 0.948 0.776 1.000 0.714 CB 1.488 36 residues pruned to eliminate duplicates Z: 79 55.462 2.175 0.684 0.679 0.923 0.679 CB 1.576 79 residues pruned to eliminate duplicates Z: 54 44.835 2.178 0.628 0.598 0.962 0.660 CB 1.644 54 residues pruned to eliminate duplicates Z: 71 66.859 2.260 0.837 0.667 0.971 0.671 CB 1.698 71 residues pruned to eliminate duplicates Z: 82 62.041 2.203 0.748 0.643 0.963 0.642 CB 1.626 82 residues pruned to eliminate duplicates Z: 80 61.576 2.234 0.743 0.661 0.937 0.722 CB 1.637 80 residues pruned to eliminate duplicates Z: 6 3.292 1.412 0.589 0.261 0.800 0.800 O 1.078 6 residues pruned to eliminate duplicates Z: 47 48.461 2.232 0.812 0.627 0.978 0.696 CB 1.601 47 residues pruned to eliminate duplicates Z: 46 46.007 2.258 0.700 0.613 0.978 0.711 CB 1.642 46 residues pruned to eliminate duplicates Z: 15 18.351 2.242 0.984 0.320 0.857 0.500 CB 1.569 15 residues pruned to eliminate duplicates Z: 27 25.481 1.997 0.839 0.473 0.923 0.615 CB 1.515 27 residues pruned to eliminate duplicates Z: 53 44.624 2.188 0.684 0.614 0.923 0.615 CB 1.634 53 residues pruned to eliminate duplicates Z: 14 14.960 2.215 0.869 0.303 0.846 0.462 CB 1.476 14 residues pruned to eliminate duplicates Z: 20 21.592 2.111 1.076 0.352 0.842 0.474 CB 1.575 20 residues pruned to eliminate duplicates Z: 16 17.270 2.092 0.793 0.318 0.933 0.533 CB 1.557 16 residues pruned to eliminate duplicates Z: 50 42.273 2.151 0.904 0.526 0.918 0.653 CB 1.565 50 residues pruned to eliminate duplicates Z: 48 47.268 2.221 0.768 0.609 0.979 0.660 CB 1.617 48 residues pruned to eliminate duplicates Z: 15 8.120 1.994 0.556 0.303 0.786 0.429 CB 1.109 15 residues pruned to eliminate duplicates Z: 46 49.161 2.238 0.873 0.627 0.978 0.689 CB 1.586 46 residues pruned to eliminate duplicates Z: 82 63.313 2.205 0.748 0.655 0.988 0.630 CB 1.601 82 residues pruned to eliminate duplicates Z: 82 62.877 2.199 0.750 0.626 0.975 0.667 CB 1.652 82 residues pruned to eliminate duplicates Z: 81 63.634 2.223 0.774 0.661 0.950 0.750 CB 1.636 81 residues pruned to eliminate duplicates Z: 50 42.828 2.131 0.820 0.585 0.939 0.633 CB 1.549 50 residues pruned to eliminate duplicates Z: 47 44.452 2.229 0.703 0.602 0.957 0.652 CB 1.638 47 residues pruned to eliminate duplicates Z: 80 65.544 2.241 0.812 0.674 0.962 0.684 CB 1.608 80 residues pruned to eliminate duplicates Z: 45 38.374 2.197 0.619 0.595 0.932 0.682 CB 1.593 45 residues pruned to eliminate duplicates Z: 96 64.622 2.189 0.777 0.622 0.968 0.716 CB 1.569 96 residues pruned to eliminate duplicates Z: 72 57.104 2.238 0.733 0.633 0.944 0.620 CB 1.635 72 residues pruned to eliminate duplicates Z: 49 45.709 2.218 0.791 0.602 0.958 0.583 CB 1.573 49 residues pruned to eliminate duplicates Z: 46 48.706 2.255 0.821 0.617 0.956 0.644 CB 1.657 46 residues pruned to eliminate duplicates Z: 47 47.373 2.228 0.804 0.597 0.978 0.609 CB 1.620 47 residues pruned to eliminate duplicates Z: 56 53.030 2.207 0.832 0.636 0.964 0.745 CB 1.615 56 residues pruned to eliminate duplicates Z: 69 48.385 2.186 0.675 0.618 0.971 0.632 CB 1.478 69 residues pruned to eliminate duplicates Z: 50 45.371 2.196 0.795 0.601 0.959 0.735 CB 1.556 50 residues pruned to eliminate duplicates Z: 70 63.601 2.258 0.839 0.654 0.957 0.710 CB 1.671 70 residues pruned to eliminate duplicates Z: 45 41.858 2.136 0.732 0.702 0.932 0.750 CB 1.523 45 residues pruned to eliminate duplicates Z: 75 61.529 2.226 0.819 0.647 0.973 0.622 CB 1.583 75 residues pruned to eliminate duplicates Z: 83 69.346 2.240 0.858 0.684 0.963 0.756 CB 1.613 81 residues pruned to eliminate duplicates Z: 22 32.339 2.234 0.411 0.896 1.000 0.810 CB 1.603 22 residues pruned to eliminate duplicates Z: 48 42.977 2.185 0.688 0.582 0.979 0.681 CB 1.605 48 residues pruned to eliminate duplicates Z: 95 64.215 2.181 0.841 0.659 0.947 0.723 CB 1.503 95 residues pruned to eliminate duplicates Z: 47 49.840 2.229 0.832 0.621 0.978 0.609 CB 1.641 47 residues pruned to eliminate duplicates Z: 38 33.434 2.076 0.635 0.632 0.946 0.730 CB 1.513 38 residues pruned to eliminate duplicates Z: 48 49.964 2.223 0.839 0.628 0.979 0.723 CB 1.615 48 residues pruned to eliminate duplicates Z: 69 63.490 2.249 0.813 0.661 0.971 0.603 CB 1.676 69 residues pruned to eliminate duplicates Z: 55 49.895 2.173 0.777 0.607 0.981 0.593 CB 1.619 55 residues pruned to eliminate duplicates Z: 74 61.242 2.205 0.863 0.648 0.918 0.671 CB 1.656 74 residues pruned to eliminate duplicates Z: 72 63.440 2.256 0.851 0.645 0.944 0.634 CB 1.668 72 residues pruned to eliminate duplicates Z: 34 40.850 2.174 0.672 0.709 0.970 0.818 CB 1.669 34 residues pruned to eliminate duplicates Z: 37 32.440 2.126 0.658 0.619 0.889 0.639 CB 1.542 37 residues pruned to eliminate duplicates Z: 68 45.499 2.147 0.802 0.516 0.925 0.567 CB 1.527 68 residues pruned to eliminate duplicates Z: 31 22.346 1.992 0.815 0.485 0.900 0.600 CB 1.273 31 residues pruned to eliminate duplicates Z: 30 19.559 1.937 0.768 0.494 0.862 0.621 CB 1.237 30 residues pruned to eliminate duplicates Z: 15 15.554 2.070 0.723 0.506 0.857 0.571 CB 1.352 Z: 6 5.497 1.884 0.715 0.412 0.600 0.600 CA 1.389 6 residues pruned to eliminate duplicates Z: 16 19.367 2.093 0.831 0.498 0.933 0.733 CB 1.401 15 residues pruned to eliminate duplicates Z: 7 6.468 1.747 0.503 0.446 1.000 0.667 CA 1.064 7 residues pruned to eliminate duplicates Z: 14 20.951 2.188 0.929 0.559 0.923 0.769 CB 1.408 14 residues pruned to eliminate duplicates Z: 15 21.471 2.178 0.905 0.536 0.929 0.714 CB 1.438 16 residues pruned to eliminate duplicates Z: 6 10.567 1.853 1.018 0.413 1.000 0.600 CB 1.384 6 residues pruned to eliminate duplicates Z: 89 57.699 2.236 0.610 0.638 0.966 0.705 CB 1.554 89 residues pruned to eliminate duplicates Z: 17 22.365 2.149 0.711 0.565 0.938 0.812 CB 1.523 17 residues pruned to eliminate duplicates Z: 40 37.513 2.187 0.622 0.708 0.872 0.769 CB 1.608 47 residues pruned to eliminate duplicates Z: 39 43.369 2.236 0.715 0.731 0.921 0.711 CB 1.618 39 residues pruned to eliminate duplicates Z: 39 40.232 2.227 0.565 0.719 0.947 0.737 CB 1.621 39 residues pruned to eliminate duplicates Z: 39 42.994 2.222 0.646 0.723 0.974 0.711 CB 1.601 39 residues pruned to eliminate duplicates Z: 39 44.147 2.219 0.741 0.725 0.947 0.789 CB 1.598 39 residues pruned to eliminate duplicates Z: 97 59.735 2.235 0.680 0.600 0.958 0.750 CB 1.540 96 residues pruned to eliminate duplicates Z: 16 21.199 2.151 0.221 0.875 1.000 0.867 CB 1.515 16 residues pruned to eliminate duplicates Z: 40 43.534 2.182 0.829 0.708 0.949 0.744 CB 1.524 40 residues pruned to eliminate duplicates Z: 41 36.893 2.111 0.751 0.621 0.925 0.750 CB 1.522 41 residues pruned to eliminate duplicates Z: 97 64.670 2.236 0.747 0.642 0.969 0.729 CB 1.527 95 residues pruned to eliminate duplicates Z: 16 29.427 2.162 0.663 0.930 0.933 0.867 CB 1.583 16 residues pruned to eliminate duplicates Z: 39 42.735 2.227 0.754 0.712 0.921 0.658 CB 1.591 39 residues pruned to eliminate duplicates Z: 39 42.062 2.213 0.675 0.737 0.947 0.789 CB 1.571 39 residues pruned to eliminate duplicates Z: 31 34.518 2.160 0.666 0.648 0.967 0.867 CB 1.578 31 residues pruned to eliminate duplicates Z: 29 41.334 2.270 0.743 0.783 0.964 0.714 CB 1.596 29 residues pruned to eliminate duplicates Z: 35 36.296 2.126 0.698 0.644 0.941 0.824 CB 1.602 35 residues pruned to eliminate duplicates Z: 98 59.629 2.222 0.641 0.610 0.948 0.649 CB 1.578 98 residues pruned to eliminate duplicates Z: 39 48.853 2.214 0.860 0.739 0.974 0.711 CB 1.596 39 residues pruned to eliminate duplicates Z: 89 59.789 2.235 0.652 0.635 0.943 0.727 CB 1.612 89 residues pruned to eliminate duplicates Z: 39 48.743 2.233 0.815 0.731 0.974 0.763 CB 1.628 39 residues pruned to eliminate duplicates Z: 97 62.498 2.250 0.682 0.612 0.969 0.708 CB 1.565 97 residues pruned to eliminate duplicates Z: 69 53.294 2.281 0.654 0.609 0.985 0.676 CB 1.568 70 residues pruned to eliminate duplicates Z: 23 42.303 2.334 0.711 0.892 0.955 0.818 CB 1.700 23 residues pruned to eliminate duplicates Z: 14 21.914 2.018 0.863 0.692 0.923 0.538 CB 1.470 14 residues pruned to eliminate duplicates Z: 13 15.214 2.101 0.786 0.604 0.917 0.417 CB 1.156 13 residues pruned to eliminate duplicates Z: 67 46.878 2.109 0.651 0.671 0.909 0.667 CB 1.557 67 residues pruned to eliminate duplicates Z: 11 20.763 2.216 0.902 0.688 0.900 0.500 CB 1.456 11 residues pruned to eliminate duplicates Z: 59 47.980 2.259 0.667 0.625 0.966 0.724 CB 1.541 59 residues pruned to eliminate duplicates Z: 11 15.042 2.160 0.969 0.605 0.700 0.400 CB 1.446 11 residues pruned to eliminate duplicates Z: 92 60.844 2.233 0.805 0.585 0.934 0.626 CB 1.561 92 residues pruned to eliminate duplicates Z: 66 46.608 2.291 0.582 0.575 0.938 0.692 CB 1.582 66 residues pruned to eliminate duplicates Z: 58 41.156 2.251 0.611 0.550 0.930 0.684 CB 1.540 58 residues pruned to eliminate duplicates Z: 59 44.754 2.246 0.649 0.576 0.966 0.741 CB 1.528 59 residues pruned to eliminate duplicates Z: 48 42.691 2.225 0.664 0.597 0.979 0.702 CB 1.566 48 residues pruned to eliminate duplicates Z: 88 60.083 2.200 0.718 0.650 0.954 0.724 CB 1.554 88 residues pruned to eliminate duplicates Z: 55 47.129 2.269 0.671 0.596 0.981 0.685 CB 1.573 55 residues pruned to eliminate duplicates Z: 68 45.622 2.227 0.612 0.580 0.940 0.642 CB 1.528 68 residues pruned to eliminate duplicates Z: 70 47.971 2.200 0.581 0.612 0.971 0.725 CB 1.538 70 residues pruned to eliminate duplicates Z: 95 62.672 2.230 0.697 0.607 0.979 0.670 CB 1.577 95 residues pruned to eliminate duplicates Z: 56 45.313 2.258 0.596 0.605 1.000 0.691 CB 1.534 56 residues pruned to eliminate duplicates Z: 91 59.435 2.184 0.690 0.635 0.956 0.711 CB 1.566 91 residues pruned to eliminate duplicates Z: 37 34.268 2.264 0.713 0.551 0.917 0.667 CB 1.528 37 residues pruned to eliminate duplicates Z: 51 36.205 2.157 0.593 0.516 0.960 0.600 CB 1.528 51 residues pruned to eliminate duplicates Z: 58 47.292 2.248 0.718 0.557 0.965 0.579 CB 1.590 58 residues pruned to eliminate duplicates Z: 60 48.775 2.237 0.621 0.586 0.983 0.661 CB 1.640 60 residues pruned to eliminate duplicates Z: 97 54.290 2.144 0.678 0.592 0.927 0.688 CB 1.521 97 residues pruned to eliminate duplicates Z: 59 45.707 2.256 0.615 0.565 0.983 0.741 CB 1.574 59 residues pruned to eliminate duplicates Z: 88 59.428 2.215 0.687 0.644 0.954 0.736 CB 1.562 88 residues pruned to eliminate duplicates Z: 97 61.098 2.207 0.702 0.623 0.958 0.688 CB 1.542 97 residues pruned to eliminate duplicates Z: 37 40.416 2.298 0.791 0.580 0.972 0.806 CB 1.558 37 residues pruned to eliminate duplicates Z: 60 44.861 2.210 0.754 0.549 0.966 0.695 CB 1.486 60 residues pruned to eliminate duplicates Z: 47 45.093 2.243 0.729 0.623 0.935 0.761 CB 1.633 47 residues pruned to eliminate duplicates Z: 61 42.740 2.171 0.669 0.559 0.950 0.683 CB 1.512 61 residues pruned to eliminate duplicates Z: 47 45.663 2.254 0.727 0.637 0.978 0.761 CB 1.555 47 residues pruned to eliminate duplicates Z: 60 46.491 2.266 0.663 0.615 0.949 0.695 CB 1.518 60 residues pruned to eliminate duplicates Z: 70 48.958 2.214 0.678 0.532 0.942 0.609 CB 1.631 70 residues pruned to eliminate duplicates Z: 47 45.575 2.273 0.710 0.619 0.957 0.609 CB 1.616 47 residues pruned to eliminate duplicates Z: 99 61.227 2.208 0.713 0.606 0.959 0.724 CB 1.541 99 residues pruned to eliminate duplicates Z: 59 42.747 2.247 0.657 0.520 0.931 0.655 CB 1.587 59 residues pruned to eliminate duplicates Z: 69 54.330 2.264 0.743 0.616 0.985 0.691 CB 1.518 68 residues pruned to eliminate duplicates Z: 22 30.423 2.202 0.471 0.880 0.905 0.762 CB 1.642 22 residues pruned to eliminate duplicates Z: 89 58.331 2.210 0.699 0.623 0.943 0.693 CB 1.563 89 residues pruned to eliminate duplicates Z: 59 40.402 2.214 0.594 0.534 0.948 0.672 CB 1.533 59 residues pruned to eliminate duplicates Z: 97 57.472 2.166 0.654 0.611 0.938 0.750 CB 1.572 97 residues pruned to eliminate duplicates Z: 59 44.504 2.222 0.660 0.545 0.948 0.638 CB 1.599 59 residues pruned to eliminate duplicates Z: 81 61.909 2.247 0.688 0.667 0.950 0.738 CB 1.646 57 residues pruned to eliminate duplicates Z: 22 34.799 2.174 0.549 0.867 0.952 0.667 CB 1.732 22 residues pruned to eliminate duplicates Z: 68 42.319 2.197 0.563 0.571 0.925 0.612 CB 1.518 68 residues pruned to eliminate duplicates Z: 48 46.111 2.255 0.642 0.635 1.000 0.638 CB 1.600 48 residues pruned to eliminate duplicates Z: 60 44.300 2.216 0.670 0.538 0.983 0.644 CB 1.527 60 residues pruned to eliminate duplicates Z: 97 57.075 2.222 0.656 0.606 0.938 0.656 CB 1.528 40 residues pruned to eliminate duplicates Z: 6 4.267 1.722 0.651 0.270 0.600 0.200 CA 1.452 6 residues pruned to eliminate duplicates Z: 15 19.044 2.068 0.757 0.440 1.000 0.571 CB 1.491 13 residues pruned to eliminate duplicates Z: 6 2.211 1.574 0.285 0.235 0.600 0.200 CA 1.110 6 residues pruned to eliminate duplicates Z: 26 18.684 1.979 0.686 0.439 0.880 0.600 CB 1.355 26 residues pruned to eliminate duplicates Z: 96 59.685 2.213 0.794 0.613 0.926 0.726 CB 1.496 96 residues pruned to eliminate duplicates Z: 14 18.121 2.049 0.715 0.520 1.000 0.692 CB 1.401 14 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 12 B: 89 C: 81 D: 7 CC for partial structure against native data = 42.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1186 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 31.390 2.134 0.470 0.848 1.000 0.714 CB 1.619 B: 22 36.492 2.148 0.636 0.882 1.000 0.762 CB 1.640 22 residues pruned to eliminate duplicates C: 16 36.559 2.316 0.938 0.898 1.000 0.800 CB 1.504 D: 15 38.653 2.241 0.909 0.945 1.000 0.857 CB 1.670 E: 23 38.664 2.120 0.869 0.909 1.000 0.682 CB 1.477 15 residues pruned to eliminate duplicates F: 14 30.232 2.335 0.625 0.931 1.000 1.000 CB 1.544 14 residues pruned to eliminate duplicates G: 23 36.439 2.126 0.699 0.932 1.000 1.000 CB 1.503 16 residues pruned to eliminate duplicates H: 22 38.109 2.182 0.792 0.872 0.952 0.619 CB 1.628 23 residues pruned to eliminate duplicates I: 23 29.532 2.078 0.500 0.882 1.000 0.773 CB 1.461 J: 16 33.909 2.162 0.864 0.935 1.000 0.933 CB 1.515 16 residues pruned to eliminate duplicates K: 88 57.959 2.218 0.684 0.610 0.931 0.690 CB 1.610 53 residues pruned to eliminate duplicates L: 10 15.595 1.907 0.885 0.584 0.889 0.778 CA 1.500 M: 20 29.317 2.212 0.407 0.865 1.000 0.737 CB 1.583 21 residues pruned to eliminate duplicates N: 21 31.709 2.205 0.494 0.892 0.950 0.700 CB 1.627 21 residues pruned to eliminate duplicates O: 52 41.415 2.235 0.611 0.584 0.941 0.686 CB 1.578 52 residues pruned to eliminate duplicates P: 54 38.304 2.210 0.597 0.566 0.962 0.717 CB 1.454 54 residues pruned to eliminate duplicates Q: 23 44.286 2.156 0.968 0.902 0.955 0.773 CB 1.662 23 residues pruned to eliminate duplicates R: 23 33.875 2.088 0.628 0.880 1.000 0.727 CB 1.541 22 residues pruned to eliminate duplicates S: 13 14.795 2.177 0.630 0.480 0.833 0.583 CB 1.473 T: 23 32.779 2.104 0.626 0.878 1.000 0.773 CB 1.482 23 residues pruned to eliminate duplicates U: 23 38.993 2.164 0.825 0.893 0.955 0.818 CB 1.583 23 residues pruned to eliminate duplicates V: 14 37.265 2.298 0.898 0.911 1.000 0.923 CB 1.680 14 residues pruned to eliminate duplicates W: 47 41.034 2.202 0.697 0.601 0.957 0.739 CB 1.538 23 residues pruned to eliminate duplicates X: 91 64.425 2.209 0.759 0.665 0.944 0.733 CB 1.589 80 residues pruned to eliminate duplicates Y: 18 29.558 2.232 0.378 0.860 1.000 0.824 CB 1.714 18 residues pruned to eliminate duplicates Z: 51 44.576 2.235 0.704 0.597 0.980 0.700 CB 1.539 49 residues pruned to eliminate duplicates Z: 15 32.539 2.285 0.876 0.902 0.929 0.786 CB 1.558 15 residues pruned to eliminate duplicates Z: 10 30.606 2.379 0.860 0.874 1.000 0.778 CB 1.678 10 residues pruned to eliminate duplicates Z: 48 42.855 2.254 0.619 0.611 0.979 0.809 CB 1.576 48 residues pruned to eliminate duplicates Z: 48 44.871 2.250 0.654 0.621 0.979 0.787 CB 1.602 48 residues pruned to eliminate duplicates Z: 80 61.750 2.199 0.853 0.632 0.975 0.671 CB 1.545 80 residues pruned to eliminate duplicates Z: 14 45.356 2.312 1.132 0.944 1.000 0.923 CB 1.767 14 residues pruned to eliminate duplicates Z: 32 36.798 2.146 0.710 0.718 1.000 0.806 CB 1.478 32 residues pruned to eliminate duplicates Z: 11 22.464 2.075 0.623 0.892 0.900 0.600 CB 1.684 11 residues pruned to eliminate duplicates Z: 67 48.457 2.167 0.771 0.585 0.924 0.636 CB 1.549 67 residues pruned to eliminate duplicates Z: 14 24.025 2.290 0.398 0.856 1.000 0.923 CB 1.536 14 residues pruned to eliminate duplicates Z: 14 14.759 1.933 0.678 0.506 1.000 0.769 CB 1.254 10 residues pruned to eliminate duplicates Z: 22 33.979 2.133 0.905 0.886 0.905 0.476 CB 1.455 22 residues pruned to eliminate duplicates Z: 44 46.043 2.239 0.753 0.636 1.000 0.744 CB 1.574 44 residues pruned to eliminate duplicates Z: 22 30.934 2.153 0.384 0.871 1.000 0.762 CB 1.653 22 residues pruned to eliminate duplicates Z: 24 39.034 2.085 0.926 0.925 0.913 0.913 CB 1.557 24 residues pruned to eliminate duplicates Z: 13 16.572 1.972 0.795 0.600 0.833 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 16 16.948 2.171 0.658 0.416 1.000 0.733 CB 1.327 15 residues pruned to eliminate duplicates Z: 22 31.106 2.171 0.449 0.892 1.000 0.810 CB 1.550 22 residues pruned to eliminate duplicates Z: 24 34.723 2.079 0.851 0.903 0.913 0.913 CB 1.469 24 residues pruned to eliminate duplicates Z: 14 37.052 2.370 0.817 0.931 1.000 0.692 CB 1.668 14 residues pruned to eliminate duplicates Z: 82 62.702 2.229 0.704 0.665 0.951 0.667 CB 1.656 82 residues pruned to eliminate duplicates Z: 13 17.707 2.159 0.816 0.479 0.917 0.583 CB 1.452 13 residues pruned to eliminate duplicates Z: 21 37.048 2.222 0.577 0.905 1.000 0.850 CB 1.683 21 residues pruned to eliminate duplicates Z: 18 12.667 1.968 0.673 0.376 0.882 0.471 CB 1.208 18 residues pruned to eliminate duplicates Z: 21 33.607 2.218 0.673 0.875 0.950 0.800 CB 1.551 21 residues pruned to eliminate duplicates Z: 11 22.553 2.054 0.462 0.889 1.000 0.900 CA 1.709 11 residues pruned to eliminate duplicates Z: 58 46.088 2.253 0.692 0.583 0.965 0.737 CB 1.532 58 residues pruned to eliminate duplicates Z: 15 19.929 2.173 0.732 0.507 1.000 0.714 CB 1.406 15 residues pruned to eliminate duplicates Z: 24 35.703 2.109 0.946 0.862 0.913 0.609 CB 1.459 24 residues pruned to eliminate duplicates Z: 37 53.575 2.237 0.890 0.779 0.972 0.806 CB 1.699 37 residues pruned to eliminate duplicates Z: 87 57.216 2.200 0.715 0.602 0.953 0.674 CB 1.555 87 residues pruned to eliminate duplicates Z: 21 45.898 2.219 1.047 0.923 0.950 0.300 CB 1.671 21 residues pruned to eliminate duplicates Z: 31 33.691 2.164 0.535 0.741 1.000 0.700 CB 1.492 31 residues pruned to eliminate duplicates Z: 51 47.146 2.192 0.828 0.649 0.900 0.620 CB 1.610 51 residues pruned to eliminate duplicates Z: 53 51.565 2.179 0.879 0.610 0.923 0.596 CB 1.704 53 residues pruned to eliminate duplicates Z: 14 26.821 2.243 0.712 0.877 0.923 0.692 CB 1.524 14 residues pruned to eliminate duplicates Z: 22 27.995 2.155 0.310 0.870 1.000 0.714 CB 1.579 22 residues pruned to eliminate duplicates Z: 10 14.162 1.850 0.521 0.850 0.889 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 24 30.424 2.099 0.477 0.900 0.957 0.826 CB 1.529 24 residues pruned to eliminate duplicates Z: 37 48.697 2.259 0.720 0.746 0.972 0.750 CB 1.725 37 residues pruned to eliminate duplicates Z: 23 44.533 2.327 0.861 0.898 1.000 0.682 CB 1.568 23 residues pruned to eliminate duplicates Z: 23 23.623 2.119 0.252 0.817 0.909 0.773 CB 1.585 23 residues pruned to eliminate duplicates Z: 31 35.555 2.160 0.720 0.731 0.933 0.767 CB 1.521 31 residues pruned to eliminate duplicates Z: 22 34.427 2.120 0.580 0.877 1.000 0.810 CB 1.629 22 residues pruned to eliminate duplicates Z: 18 17.434 1.970 0.779 0.445 0.824 0.647 CA 1.550 18 residues pruned to eliminate duplicates Z: 23 41.235 2.147 0.887 0.884 0.955 0.727 CB 1.643 23 residues pruned to eliminate duplicates Z: 11 11.013 2.276 0.842 0.242 0.700 0.500 CB 1.600 11 residues pruned to eliminate duplicates Z: 21 28.718 2.210 0.338 0.879 0.950 0.850 CB 1.658 21 residues pruned to eliminate duplicates Z: 82 36.287 2.128 0.590 0.488 0.864 0.617 CB 1.396 82 residues pruned to eliminate duplicates Z: 78 50.396 2.132 0.708 0.561 0.948 0.649 CB 1.568 60 residues pruned to eliminate duplicates Z: 100 55.881 2.231 0.642 0.579 0.929 0.616 CB 1.530 100 residues pruned to eliminate duplicates Z: 35 39.964 2.356 0.809 0.586 0.941 0.794 CB 1.573 35 residues pruned to eliminate duplicates Z: 21 39.066 2.185 1.036 0.929 0.950 0.400 CB 1.446 21 residues pruned to eliminate duplicates Z: 21 29.086 2.216 0.376 0.849 1.000 0.650 CB 1.581 21 residues pruned to eliminate duplicates Z: 89 53.975 2.176 0.718 0.575 0.932 0.670 CB 1.537 89 residues pruned to eliminate duplicates Z: 37 40.374 2.221 0.774 0.661 0.917 0.806 CB 1.605 37 residues pruned to eliminate duplicates Z: 14 16.667 1.895 0.663 0.691 1.000 0.846 CB 1.231 14 residues pruned to eliminate duplicates Z: 11 16.918 2.146 0.625 0.488 1.000 0.600 CB 1.554 12 residues pruned to eliminate duplicates Z: 12 13.858 2.008 0.640 0.622 0.818 0.636 CB 1.382 12 residues pruned to eliminate duplicates Z: 6 4.802 1.567 0.623 0.416 0.800 0.800 C 1.152 Z: 23 29.498 2.092 0.391 0.867 1.000 0.727 CB 1.581 23 residues pruned to eliminate duplicates Z: 18 34.248 2.214 0.618 0.864 1.000 0.765 CB 1.700 18 residues pruned to eliminate duplicates Z: 15 35.534 2.252 0.882 0.928 1.000 0.786 CB 1.569 15 residues pruned to eliminate duplicates Z: 12 25.945 1.948 0.743 0.918 1.000 0.818 CB 1.625 12 residues pruned to eliminate duplicates Z: 16 12.022 1.988 0.521 0.505 0.867 0.467 CB 1.178 16 residues pruned to eliminate duplicates Z: 46 43.693 2.177 0.746 0.616 0.978 0.689 CB 1.570 46 residues pruned to eliminate duplicates Z: 15 42.755 2.210 1.231 0.916 1.000 0.643 CB 1.637 15 residues pruned to eliminate duplicates Z: 24 27.472 2.019 0.449 0.808 1.000 0.696 CB 1.497 24 residues pruned to eliminate duplicates Z: 15 12.875 2.042 0.721 0.478 0.786 0.571 CB 1.273 21 residues pruned to eliminate duplicates Z: 14 17.575 2.016 0.808 0.615 0.846 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 14 18.968 2.071 0.594 0.622 1.000 0.769 CB 1.420 15 residues pruned to eliminate duplicates Z: 11 11.498 1.956 0.309 0.894 0.900 0.800 CB 1.132 11 residues pruned to eliminate duplicates Z: 16 30.295 2.176 0.653 0.923 1.000 0.733 CB 1.529 16 residues pruned to eliminate duplicates Z: 22 36.225 2.144 0.625 0.878 0.952 0.714 CB 1.729 22 residues pruned to eliminate duplicates Z: 21 42.292 2.257 0.821 0.917 0.950 0.750 CB 1.709 21 residues pruned to eliminate duplicates Z: 12 12.072 1.941 0.647 0.685 0.818 0.818 CB 1.174 12 residues pruned to eliminate duplicates Z: 13 31.228 2.259 0.762 0.926 1.000 1.000 CB 1.588 13 residues pruned to eliminate duplicates Z: 23 41.042 2.139 1.076 0.893 0.909 0.455 CB 1.556 23 residues pruned to eliminate duplicates Z: 21 40.760 2.222 0.915 0.911 1.000 0.850 CB 1.518 17 residues pruned to eliminate duplicates Z: 21 39.603 2.209 0.958 0.921 0.900 0.650 CB 1.601 21 residues pruned to eliminate duplicates Z: 39 47.606 2.211 0.980 0.659 0.921 0.763 CB 1.652 39 residues pruned to eliminate duplicates Z: 9 26.190 2.231 0.766 0.880 1.000 0.875 CA 1.703 9 residues pruned to eliminate duplicates Z: 22 30.051 2.170 0.473 0.874 0.905 0.762 CB 1.650 22 residues pruned to eliminate duplicates Z: 14 14.579 1.863 0.953 0.462 0.846 0.615 CB 1.366 14 residues pruned to eliminate duplicates Z: 23 40.716 2.148 0.963 0.919 0.955 0.773 CB 1.519 22 residues pruned to eliminate duplicates Z: 23 36.409 2.042 0.809 0.892 1.000 0.773 CB 1.510 23 residues pruned to eliminate duplicates Z: 60 45.113 2.166 0.771 0.588 0.983 0.729 CB 1.431 60 residues pruned to eliminate duplicates Z: 29 39.241 2.165 0.763 0.679 1.000 0.821 CB 1.648 29 residues pruned to eliminate duplicates Z: 91 54.334 2.229 0.581 0.606 0.944 0.644 CB 1.555 91 residues pruned to eliminate duplicates Z: 23 29.329 2.082 0.394 0.879 1.000 0.773 CB 1.562 23 residues pruned to eliminate duplicates Z: 15 24.147 2.155 0.470 0.880 1.000 1.000 CB 1.476 15 residues pruned to eliminate duplicates Z: 9 10.093 1.896 0.738 0.470 0.875 0.750 CB 1.277 Z: 20 26.747 2.150 0.402 0.856 0.947 0.737 CB 1.584 20 residues pruned to eliminate duplicates Z: 23 31.239 2.094 0.539 0.854 1.000 0.773 CB 1.526 23 residues pruned to eliminate duplicates Z: 23 30.931 2.093 0.511 0.878 1.000 0.818 CB 1.514 23 residues pruned to eliminate duplicates Z: 15 26.114 2.151 0.545 0.929 1.000 1.000 CA 1.469 15 residues pruned to eliminate duplicates Z: 40 42.171 2.200 0.774 0.710 0.923 0.667 CB 1.549 40 residues pruned to eliminate duplicates Z: 22 30.939 2.150 0.470 0.869 0.952 0.714 CB 1.639 22 residues pruned to eliminate duplicates Z: 37 31.528 2.116 0.770 0.514 0.861 0.556 CB 1.606 37 residues pruned to eliminate duplicates Z: 9 18.673 2.107 1.153 0.753 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 24 23.236 1.970 0.378 0.825 0.957 0.652 CB 1.408 24 residues pruned to eliminate duplicates Z: 21 30.500 2.182 0.561 0.867 0.950 0.850 CB 1.542 21 residues pruned to eliminate duplicates Z: 35 38.306 2.177 0.701 0.704 0.971 0.824 CB 1.519 35 residues pruned to eliminate duplicates Z: 51 41.843 2.223 0.651 0.604 0.940 0.680 CB 1.553 51 residues pruned to eliminate duplicates Z: 29 41.102 2.234 0.741 0.748 0.964 0.821 CB 1.659 29 residues pruned to eliminate duplicates Z: 32 37.662 2.242 0.654 0.693 0.968 0.774 CA 1.580 32 residues pruned to eliminate duplicates Z: 40 40.215 2.201 0.709 0.708 0.923 0.667 CB 1.535 40 residues pruned to eliminate duplicates Z: 95 60.626 2.235 0.653 0.594 0.979 0.691 CB 1.580 95 residues pruned to eliminate duplicates Z: 8 15.135 2.187 0.526 0.578 0.857 0.714 C 1.855 8 residues pruned to eliminate duplicates Z: 16 15.440 1.985 0.669 0.472 0.933 0.533 CA 1.327 16 residues pruned to eliminate duplicates Z: 22 34.186 2.143 0.659 0.876 0.952 0.762 CB 1.601 22 residues pruned to eliminate duplicates Z: 15 19.705 2.042 0.750 0.595 1.000 0.714 CB 1.346 15 residues pruned to eliminate duplicates Z: 40 34.264 2.155 0.655 0.707 0.872 0.667 CB 1.461 40 residues pruned to eliminate duplicates Z: 22 35.893 2.125 0.623 0.892 1.000 0.810 CB 1.631 22 residues pruned to eliminate duplicates Z: 21 32.342 2.169 0.759 0.662 1.000 0.750 CB 1.631 21 residues pruned to eliminate duplicates Z: 59 41.405 2.195 0.638 0.605 0.931 0.655 CB 1.470 59 residues pruned to eliminate duplicates Z: 55 45.156 2.161 0.910 0.593 0.889 0.574 CB 1.532 55 residues pruned to eliminate duplicates Z: 81 60.989 2.280 0.681 0.660 0.963 0.675 CB 1.593 81 residues pruned to eliminate duplicates Z: 6 8.013 1.556 0.786 0.728 1.000 0.800 CA 1.050 Z: 93 54.076 2.202 0.686 0.610 0.902 0.587 CB 1.517 93 residues pruned to eliminate duplicates Z: 24 34.987 1.994 0.819 0.886 1.000 0.696 CB 1.451 24 residues pruned to eliminate duplicates Z: 16 20.075 2.088 0.618 0.564 0.933 0.867 CB 1.545 16 residues pruned to eliminate duplicates Z: 15 36.107 2.242 0.797 0.921 1.000 0.857 CB 1.685 15 residues pruned to eliminate duplicates Z: 9 14.398 1.938 0.224 0.902 1.000 0.625 CB 1.530 9 residues pruned to eliminate duplicates Z: 13 17.355 2.186 0.559 0.508 1.000 0.500 CB 1.457 13 residues pruned to eliminate duplicates Z: 9 10.363 1.925 0.637 0.488 0.875 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 26 29.876 2.068 0.519 0.774 1.000 0.760 CB 1.493 26 residues pruned to eliminate duplicates Z: 11 28.776 2.257 0.743 0.917 1.000 0.700 CB 1.632 11 residues pruned to eliminate duplicates Z: 40 35.004 2.180 0.572 0.666 0.897 0.744 CB 1.563 40 residues pruned to eliminate duplicates Z: 22 32.911 2.344 1.005 0.512 1.000 0.762 CB 1.510 22 residues pruned to eliminate duplicates Z: 12 12.710 1.940 0.607 0.619 0.909 0.727 CA 1.209 21 residues pruned to eliminate duplicates Z: 12 13.678 1.938 0.847 0.532 0.727 0.636 CA 1.536 12 residues pruned to eliminate duplicates Z: 48 40.562 2.149 0.727 0.647 0.957 0.638 CB 1.451 48 residues pruned to eliminate duplicates Z: 12 21.562 1.974 0.655 0.871 0.909 0.364 CB 1.597 12 residues pruned to eliminate duplicates Z: 51 44.277 2.255 0.635 0.601 0.980 0.700 CB 1.574 51 residues pruned to eliminate duplicates Z: 22 34.890 2.025 0.776 0.872 1.000 0.667 CA 1.543 22 residues pruned to eliminate duplicates Z: 82 61.264 2.183 0.760 0.656 0.975 0.654 CB 1.572 82 residues pruned to eliminate duplicates Z: 24 24.538 1.960 0.540 0.844 0.913 0.565 CB 1.382 24 residues pruned to eliminate duplicates Z: 77 57.303 2.216 0.725 0.636 0.961 0.658 CB 1.576 77 residues pruned to eliminate duplicates Z: 24 31.914 2.003 0.681 0.885 1.000 0.870 CB 1.426 24 residues pruned to eliminate duplicates Z: 22 25.956 2.071 0.401 0.882 0.952 0.857 CB 1.483 22 residues pruned to eliminate duplicates Z: 31 36.623 2.096 0.705 0.681 0.967 0.733 CB 1.639 31 residues pruned to eliminate duplicates Z: 98 64.584 2.228 0.733 0.631 0.969 0.660 CB 1.549 98 residues pruned to eliminate duplicates Z: 11 20.137 2.049 0.691 0.768 1.000 1.000 CB 1.449 11 residues pruned to eliminate duplicates Z: 39 39.195 2.227 0.558 0.731 0.947 0.737 CB 1.572 39 residues pruned to eliminate duplicates Z: 9 2.076 1.225 0.324 0.318 0.750 0.625 N 0.738 Z: 13 25.100 1.988 0.891 0.853 0.917 0.833 CB 1.554 13 residues pruned to eliminate duplicates Z: 10 13.920 2.049 0.688 0.725 0.889 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 21 11.525 1.989 0.546 0.432 0.750 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 23 22.833 2.074 0.212 0.876 0.909 0.818 CB 1.549 23 residues pruned to eliminate duplicates Z: 15 30.479 2.197 0.608 0.925 1.000 0.929 CA 1.619 15 residues pruned to eliminate duplicates Z: 38 44.411 2.211 0.730 0.740 0.973 0.784 CB 1.582 38 residues pruned to eliminate duplicates Z: 22 33.124 2.144 0.588 0.873 1.000 0.905 CB 1.546 22 residues pruned to eliminate duplicates Z: 11 15.136 1.930 0.328 0.902 1.000 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 40 38.798 2.199 0.692 0.708 0.897 0.667 CB 1.541 40 residues pruned to eliminate duplicates Z: 23 35.100 2.084 0.859 0.866 0.955 0.818 CB 1.482 23 residues pruned to eliminate duplicates Z: 37 42.253 2.183 0.777 0.758 0.944 0.694 CB 1.528 37 residues pruned to eliminate duplicates Z: 26 32.463 2.358 0.946 0.438 1.000 0.680 CB 1.508 26 residues pruned to eliminate duplicates Z: 14 24.875 2.053 0.806 0.757 1.000 0.769 CA 1.480 20 residues pruned to eliminate duplicates Z: 17 20.860 2.021 0.768 0.600 0.938 0.875 CB 1.415 17 residues pruned to eliminate duplicates Z: 19 17.816 1.940 0.425 0.732 0.889 0.611 CB 1.387 19 residues pruned to eliminate duplicates Z: 13 17.583 2.066 0.672 0.517 1.000 0.583 CB 1.445 13 residues pruned to eliminate duplicates Z: 22 29.058 2.170 0.431 0.861 0.952 0.905 CB 1.575 22 residues pruned to eliminate duplicates Z: 28 29.944 2.278 0.892 0.466 0.963 0.852 CB 1.438 28 residues pruned to eliminate duplicates Z: 39 41.747 2.247 0.522 0.745 0.974 0.737 CB 1.633 39 residues pruned to eliminate duplicates Z: 37 38.189 2.141 0.786 0.656 0.944 0.722 CB 1.524 37 residues pruned to eliminate duplicates Z: 42 31.669 2.046 0.649 0.592 0.927 0.732 CB 1.448 42 residues pruned to eliminate duplicates Z: 92 46.584 2.117 0.656 0.512 0.912 0.648 CB 1.510 92 residues pruned to eliminate duplicates Z: 24 42.602 2.204 0.824 0.895 1.000 0.739 CB 1.584 24 residues pruned to eliminate duplicates Z: 6 3.254 1.608 0.634 0.316 0.800 0.400 C 0.849 Z: 22 27.246 2.066 0.809 0.897 0.857 0.524 CB 1.329 22 residues pruned to eliminate duplicates Z: 9 10.849 1.943 0.499 0.421 1.000 0.750 CA 1.429 9 residues pruned to eliminate duplicates Z: 6 7.191 1.858 0.392 0.834 1.000 0.600 CB 0.932 Z: 38 42.249 2.253 0.857 0.530 0.973 0.622 CB 1.657 38 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.292 1.701 0.813 0.439 1.000 0.800 CA 0.972 6 residues pruned to eliminate duplicates Z: 25 20.736 2.014 0.817 0.549 0.875 0.708 CB 1.260 25 residues pruned to eliminate duplicates Z: 96 67.691 2.230 0.847 0.637 0.947 0.758 CB 1.566 94 residues pruned to eliminate duplicates Z: 6 8.470 1.992 0.691 0.411 0.800 0.400 C 1.543 Z: 6 6.360 1.476 0.734 0.449 1.000 0.600 N 1.171 6 residues pruned to eliminate duplicates Z: 6 8.509 2.042 0.740 0.384 1.000 0.600 CA 1.212 4 residues pruned to eliminate duplicates Z: 7 5.438 1.525 1.061 0.426 0.667 0.667 CB 1.144 7 residues pruned to eliminate duplicates Z: 34 38.503 2.163 0.726 0.629 0.939 0.727 CB 1.693 34 residues pruned to eliminate duplicates Z: 39 43.636 2.187 0.758 0.713 0.947 0.684 CB 1.602 39 residues pruned to eliminate duplicates Z: 37 45.947 2.242 0.675 0.769 0.944 0.639 CB 1.701 37 residues pruned to eliminate duplicates Z: 39 45.073 2.254 0.711 0.731 0.947 0.816 CB 1.626 39 residues pruned to eliminate duplicates Z: 36 39.971 2.182 0.741 0.681 0.943 0.829 CB 1.597 36 residues pruned to eliminate duplicates Z: 36 50.418 2.272 0.787 0.761 0.971 0.771 CB 1.714 37 residues pruned to eliminate duplicates Z: 6 8.090 1.562 1.099 0.333 1.000 0.600 C 1.324 Z: 16 27.033 2.179 0.691 0.751 0.933 0.867 CB 1.622 16 residues pruned to eliminate duplicates Z: 36 46.940 2.257 0.826 0.788 0.914 0.657 CB 1.635 49 residues pruned to eliminate duplicates Z: 19 23.323 2.111 0.458 0.890 0.833 0.722 CB 1.541 19 residues pruned to eliminate duplicates Z: 30 39.908 2.176 0.911 0.721 0.966 0.931 CB 1.512 30 residues pruned to eliminate duplicates Z: 14 40.170 2.460 0.920 0.895 0.923 0.769 CB 1.831 14 residues pruned to eliminate duplicates Z: 23 43.359 2.363 0.907 0.802 0.909 0.636 CB 1.733 23 residues pruned to eliminate duplicates Z: 32 34.867 2.179 0.722 0.697 0.839 0.548 CB 1.662 32 residues pruned to eliminate duplicates Z: 22 45.449 2.347 0.838 0.857 0.952 0.762 CB 1.779 22 residues pruned to eliminate duplicates Z: 29 41.700 2.190 0.875 0.715 1.000 0.786 CB 1.579 28 residues pruned to eliminate duplicates Z: 14 41.298 2.381 1.022 0.922 1.000 0.846 CB 1.674 14 residues pruned to eliminate duplicates Z: 29 42.096 2.236 0.906 0.738 0.929 0.750 CB 1.623 29 residues pruned to eliminate duplicates Z: 37 48.605 2.230 0.778 0.754 0.972 0.583 CB 1.676 37 residues pruned to eliminate duplicates Z: 85 60.460 2.182 0.733 0.662 0.940 0.667 CB 1.596 85 residues pruned to eliminate duplicates Z: 39 46.386 2.174 0.816 0.772 0.947 0.737 CB 1.581 39 residues pruned to eliminate duplicates Z: 84 70.247 2.232 0.862 0.672 0.964 0.735 CB 1.643 84 residues pruned to eliminate duplicates Z: 22 42.192 2.337 0.754 0.845 0.952 0.714 CB 1.755 22 residues pruned to eliminate duplicates Z: 10 20.552 2.155 0.716 0.788 0.889 0.889 CA 1.618 10 residues pruned to eliminate duplicates Z: 55 45.071 2.208 0.632 0.609 0.944 0.537 CB 1.625 55 residues pruned to eliminate duplicates Z: 55 47.082 2.216 0.745 0.600 0.944 0.611 CB 1.594 55 residues pruned to eliminate duplicates Z: 9 28.246 2.254 0.864 0.888 1.000 0.875 CB 1.712 9 residues pruned to eliminate duplicates Z: 38 45.883 2.182 0.765 0.684 1.000 0.595 CB 1.654 38 residues pruned to eliminate duplicates Z: 38 50.316 2.236 0.935 0.731 0.973 0.622 CB 1.597 38 residues pruned to eliminate duplicates Z: 79 61.932 2.190 0.752 0.673 0.962 0.731 CB 1.620 79 residues pruned to eliminate duplicates Z: 82 64.132 2.238 0.806 0.666 0.938 0.716 CB 1.612 82 residues pruned to eliminate duplicates Z: 28 26.000 2.163 0.728 0.435 0.815 0.556 CB 1.756 28 residues pruned to eliminate duplicates Z: 48 40.533 2.178 0.667 0.595 0.957 0.702 CB 1.554 48 residues pruned to eliminate duplicates Z: 44 45.054 2.248 0.760 0.627 0.930 0.698 CB 1.657 44 residues pruned to eliminate duplicates Z: 59 42.310 2.195 0.751 0.557 0.931 0.621 CB 1.469 59 residues pruned to eliminate duplicates Z: 73 56.561 2.199 0.778 0.625 0.972 0.639 CB 1.559 73 residues pruned to eliminate duplicates Z: 19 27.016 2.209 1.150 0.385 0.944 0.611 CB 1.604 19 residues pruned to eliminate duplicates Z: 19 20.025 2.064 0.956 0.356 0.944 0.444 CB 1.445 19 residues pruned to eliminate duplicates Z: 46 44.030 2.205 0.723 0.625 0.956 0.622 CB 1.607 46 residues pruned to eliminate duplicates Z: 46 39.167 2.197 0.674 0.579 0.933 0.556 CB 1.577 46 residues pruned to eliminate duplicates Z: 93 66.532 2.235 0.788 0.642 0.957 0.739 CB 1.589 93 residues pruned to eliminate duplicates Z: 18 24.978 2.091 0.968 0.477 0.941 0.529 CB 1.601 18 residues pruned to eliminate duplicates Z: 46 43.834 2.199 0.800 0.601 0.933 0.644 CB 1.606 46 residues pruned to eliminate duplicates Z: 48 46.624 2.188 0.816 0.604 0.979 0.638 CB 1.584 48 residues pruned to eliminate duplicates Z: 47 45.581 2.203 0.761 0.607 1.000 0.652 CB 1.565 47 residues pruned to eliminate duplicates Z: 46 44.316 2.214 0.720 0.628 0.978 0.711 CB 1.573 46 residues pruned to eliminate duplicates Z: 46 45.394 2.210 0.761 0.615 1.000 0.667 CB 1.560 46 residues pruned to eliminate duplicates Z: 49 41.639 2.155 0.680 0.583 0.979 0.667 CB 1.565 49 residues pruned to eliminate duplicates Z: 80 56.300 2.199 0.687 0.632 0.975 0.671 CB 1.548 80 residues pruned to eliminate duplicates Z: 46 40.397 2.212 0.678 0.598 0.956 0.644 CB 1.546 46 residues pruned to eliminate duplicates Z: 54 50.212 2.217 0.733 0.646 0.962 0.679 CB 1.628 9 residues pruned to eliminate duplicates Z: 7 4.506 1.465 0.468 0.431 0.833 0.500 N 1.102 7 residues pruned to eliminate duplicates Z: 54 44.136 2.159 0.783 0.596 0.925 0.660 CB 1.554 54 residues pruned to eliminate duplicates Z: 80 61.519 2.173 0.785 0.676 0.975 0.722 CB 1.558 80 residues pruned to eliminate duplicates Z: 48 45.832 2.210 0.815 0.600 0.936 0.723 CB 1.618 48 residues pruned to eliminate duplicates Z: 82 61.324 2.199 0.794 0.654 0.938 0.716 CB 1.594 82 residues pruned to eliminate duplicates Z: 22 34.579 2.120 0.592 0.874 1.000 0.762 CB 1.627 22 residues pruned to eliminate duplicates Z: 60 43.852 2.211 0.676 0.550 0.949 0.678 CB 1.545 60 residues pruned to eliminate duplicates Z: 49 42.022 2.184 0.714 0.577 0.958 0.667 CB 1.569 49 residues pruned to eliminate duplicates Z: 55 49.567 2.187 0.732 0.631 0.963 0.685 CB 1.635 55 residues pruned to eliminate duplicates Z: 32 40.498 2.177 0.790 0.729 0.935 0.774 CB 1.623 32 residues pruned to eliminate duplicates Z: 82 66.405 2.197 0.877 0.664 0.963 0.753 CB 1.597 82 residues pruned to eliminate duplicates Z: 83 70.368 2.240 0.838 0.687 0.988 0.695 CB 1.610 83 residues pruned to eliminate duplicates Z: 22 32.305 2.139 0.506 0.884 1.000 0.810 CB 1.582 22 residues pruned to eliminate duplicates Z: 47 49.061 2.206 0.902 0.632 1.000 0.696 CB 1.523 47 residues pruned to eliminate duplicates Z: 47 42.823 2.196 0.655 0.614 0.978 0.717 CB 1.595 47 residues pruned to eliminate duplicates Z: 53 48.788 2.186 0.870 0.610 0.942 0.615 CB 1.581 53 residues pruned to eliminate duplicates Z: 67 62.623 2.233 0.898 0.656 0.970 0.606 CB 1.622 67 residues pruned to eliminate duplicates Z: 49 42.565 2.181 0.710 0.584 0.958 0.688 CB 1.585 49 residues pruned to eliminate duplicates Z: 48 40.047 2.150 0.707 0.598 0.957 0.702 CB 1.513 48 residues pruned to eliminate duplicates Z: 46 44.162 2.200 0.746 0.612 0.978 0.644 CB 1.578 46 residues pruned to eliminate duplicates Z: 47 39.357 2.159 0.792 0.580 0.891 0.630 CB 1.559 47 residues pruned to eliminate duplicates Z: 44 37.400 2.184 0.587 0.594 0.930 0.674 CB 1.617 44 residues pruned to eliminate duplicates Z: 84 57.766 2.177 0.806 0.616 0.928 0.518 CB 1.559 84 residues pruned to eliminate duplicates Z: 47 37.189 2.138 0.759 0.570 0.891 0.630 CB 1.529 47 residues pruned to eliminate duplicates Z: 40 33.774 2.124 0.674 0.604 0.897 0.692 CB 1.534 40 residues pruned to eliminate duplicates Z: 43 40.554 2.149 0.705 0.672 0.905 0.667 CB 1.610 43 residues pruned to eliminate duplicates Z: 89 57.966 2.247 0.653 0.601 0.955 0.705 CB 1.583 89 residues pruned to eliminate duplicates Z: 40 36.121 2.183 0.614 0.670 0.923 0.641 CB 1.520 40 residues pruned to eliminate duplicates Z: 33 35.166 2.178 0.734 0.632 0.938 0.812 CB 1.552 33 residues pruned to eliminate duplicates Z: 31 37.599 2.223 0.692 0.660 0.967 0.833 CA 1.629 31 residues pruned to eliminate duplicates Z: 39 43.368 2.260 0.731 0.721 0.921 0.711 CB 1.600 39 residues pruned to eliminate duplicates Z: 24 26.392 2.184 0.588 0.622 0.913 0.826 CB 1.549 24 residues pruned to eliminate duplicates Z: 34 34.686 2.173 0.663 0.623 0.909 0.788 CB 1.636 34 residues pruned to eliminate duplicates Z: 83 58.243 2.265 0.634 0.684 0.927 0.732 CB 1.584 83 residues pruned to eliminate duplicates Z: 39 30.462 2.126 0.604 0.631 0.921 0.816 CB 1.390 39 residues pruned to eliminate duplicates Z: 34 35.335 2.165 0.709 0.638 0.909 0.758 CB 1.607 34 residues pruned to eliminate duplicates Z: 41 37.005 2.166 0.730 0.685 0.900 0.675 CB 1.464 41 residues pruned to eliminate duplicates Z: 34 32.595 2.155 0.693 0.597 0.939 0.697 CB 1.509 34 residues pruned to eliminate duplicates Z: 41 43.391 2.198 0.815 0.705 0.950 0.750 CB 1.502 41 residues pruned to eliminate duplicates Z: 40 39.201 2.206 0.772 0.706 0.872 0.692 CB 1.527 40 residues pruned to eliminate duplicates Z: 31 41.492 2.213 0.824 0.696 0.967 0.900 CB 1.623 31 residues pruned to eliminate duplicates Z: 40 38.882 2.225 0.754 0.710 0.846 0.744 CB 1.558 40 residues pruned to eliminate duplicates Z: 37 40.180 2.194 0.801 0.646 0.944 0.806 CB 1.566 37 residues pruned to eliminate duplicates Z: 35 39.990 2.166 0.859 0.627 0.971 0.794 CB 1.556 35 residues pruned to eliminate duplicates Z: 39 39.829 2.244 0.694 0.692 0.921 0.711 CB 1.549 39 residues pruned to eliminate duplicates Z: 39 43.115 2.238 0.767 0.682 0.921 0.684 CB 1.625 39 residues pruned to eliminate duplicates Z: 40 45.213 2.211 0.904 0.711 0.897 0.744 CB 1.582 40 residues pruned to eliminate duplicates Z: 82 58.711 2.247 0.706 0.659 0.938 0.617 CB 1.565 82 residues pruned to eliminate duplicates Z: 31 36.015 2.231 0.732 0.673 0.900 0.800 CB 1.613 31 residues pruned to eliminate duplicates Z: 30 38.499 2.252 0.636 0.679 1.000 0.897 CB 1.646 30 residues pruned to eliminate duplicates Z: 24 43.945 2.232 0.844 0.922 0.957 0.565 CB 1.638 24 residues pruned to eliminate duplicates Z: 15 15.252 2.177 0.603 0.678 0.857 0.286 CB 1.156 15 residues pruned to eliminate duplicates Z: 87 58.550 2.255 0.649 0.649 0.942 0.709 CB 1.570 87 residues pruned to eliminate duplicates Z: 40 39.727 2.219 0.621 0.691 0.923 0.692 CB 1.610 40 residues pruned to eliminate duplicates Z: 39 47.557 2.270 0.778 0.739 0.947 0.632 CB 1.628 39 residues pruned to eliminate duplicates Z: 30 33.174 2.190 0.671 0.718 0.931 0.379 CB 1.484 30 residues pruned to eliminate duplicates Z: 76 55.030 2.270 0.663 0.643 0.920 0.640 CB 1.600 76 residues pruned to eliminate duplicates Z: 43 37.160 2.137 0.708 0.654 0.905 0.571 CB 1.505 43 residues pruned to eliminate duplicates Z: 13 17.538 2.208 0.583 0.750 0.833 0.167 CB 1.391 13 residues pruned to eliminate duplicates Z: 88 59.445 2.254 0.686 0.656 0.943 0.667 CB 1.539 88 residues pruned to eliminate duplicates Z: 69 48.192 2.264 0.694 0.557 0.956 0.588 CB 1.509 69 residues pruned to eliminate duplicates Z: 47 45.316 2.282 0.692 0.620 0.957 0.739 CB 1.614 47 residues pruned to eliminate duplicates Z: 97 57.469 2.224 0.682 0.575 0.927 0.698 CB 1.574 97 residues pruned to eliminate duplicates Z: 49 42.519 2.213 0.698 0.616 0.938 0.688 CB 1.561 49 residues pruned to eliminate duplicates Z: 50 45.278 2.276 0.644 0.592 0.980 0.735 CB 1.616 50 residues pruned to eliminate duplicates Z: 48 41.658 2.260 0.615 0.611 0.957 0.723 CB 1.565 48 residues pruned to eliminate duplicates Z: 47 47.058 2.281 0.742 0.602 0.978 0.783 CB 1.620 47 residues pruned to eliminate duplicates Z: 49 51.819 2.201 0.860 0.635 0.979 0.729 CB 1.645 49 residues pruned to eliminate duplicates Z: 60 42.170 2.208 0.744 0.531 0.915 0.610 CB 1.511 60 residues pruned to eliminate duplicates Z: 6 4.000 1.852 0.219 0.263 0.800 0.400 CA 1.298 6 residues pruned to eliminate duplicates Z: 58 38.598 2.140 0.759 0.537 0.895 0.667 CB 1.464 58 residues pruned to eliminate duplicates Z: 88 57.272 2.206 0.747 0.592 0.931 0.701 CB 1.568 88 residues pruned to eliminate duplicates Z: 66 43.373 2.208 0.600 0.571 0.923 0.677 CB 1.541 66 residues pruned to eliminate duplicates Z: 29 35.013 2.331 0.849 0.521 1.000 0.786 CB 1.503 29 residues pruned to eliminate duplicates Z: 68 45.075 2.211 0.595 0.554 0.970 0.627 CB 1.528 68 residues pruned to eliminate duplicates Z: 69 46.394 2.257 0.660 0.551 0.926 0.662 CB 1.541 69 residues pruned to eliminate duplicates Z: 62 49.428 2.254 0.757 0.622 0.934 0.672 CB 1.524 62 residues pruned to eliminate duplicates Z: 60 42.197 2.214 0.683 0.538 0.949 0.644 CB 1.497 60 residues pruned to eliminate duplicates Z: 52 43.534 2.221 0.672 0.583 0.961 0.745 CB 1.578 52 residues pruned to eliminate duplicates Z: 59 46.374 2.236 0.736 0.584 0.931 0.690 CB 1.554 59 residues pruned to eliminate duplicates Z: 48 45.567 2.251 0.638 0.630 1.000 0.723 CB 1.595 48 residues pruned to eliminate duplicates Z: 52 42.022 2.216 0.703 0.600 0.922 0.725 CB 1.538 52 residues pruned to eliminate duplicates Z: 48 43.616 2.300 0.797 0.579 0.915 0.617 CB 1.559 48 residues pruned to eliminate duplicates Z: 49 45.006 2.236 0.704 0.603 0.979 0.667 CB 1.578 49 residues pruned to eliminate duplicates Z: 63 40.794 2.140 0.660 0.557 0.952 0.726 CB 1.450 63 residues pruned to eliminate duplicates Z: 59 46.371 2.254 0.619 0.583 0.983 0.724 CB 1.568 59 residues pruned to eliminate duplicates Z: 60 40.567 2.203 0.618 0.523 0.966 0.712 CB 1.499 60 residues pruned to eliminate duplicates Z: 53 42.391 2.196 0.717 0.579 0.923 0.692 CB 1.565 53 residues pruned to eliminate duplicates Z: 50 48.683 2.273 0.720 0.620 0.980 0.776 CB 1.621 50 residues pruned to eliminate duplicates Z: 51 48.451 2.248 0.775 0.601 0.980 0.700 CB 1.591 51 residues pruned to eliminate duplicates Z: 87 62.147 2.237 0.714 0.651 0.977 0.744 CB 1.553 87 residues pruned to eliminate duplicates Z: 44 48.641 2.301 0.750 0.652 0.977 0.791 CB 1.637 44 residues pruned to eliminate duplicates Z: 85 58.514 2.198 0.757 0.593 0.952 0.774 CB 1.588 85 residues pruned to eliminate duplicates Z: 87 56.870 2.220 0.636 0.610 0.965 0.721 CB 1.577 87 residues pruned to eliminate duplicates Z: 50 43.197 2.209 0.605 0.619 0.980 0.714 CB 1.588 50 residues pruned to eliminate duplicates Z: 13 13.495 1.877 0.367 0.665 0.833 0.667 CB 1.563 13 residues pruned to eliminate duplicates Z: 59 48.439 2.244 0.646 0.599 0.983 0.672 CB 1.595 59 residues pruned to eliminate duplicates Z: 70 43.326 2.160 0.698 0.545 0.942 0.667 CB 1.444 70 residues pruned to eliminate duplicates Z: 54 41.568 2.190 0.629 0.583 0.943 0.679 CB 1.566 54 residues pruned to eliminate duplicates Z: 59 46.118 2.202 0.744 0.584 0.948 0.655 CB 1.534 59 residues pruned to eliminate duplicates Z: 51 44.255 2.240 0.701 0.597 0.960 0.720 CB 1.560 51 residues pruned to eliminate duplicates Z: 59 43.642 2.250 0.619 0.551 0.966 0.707 CB 1.550 59 residues pruned to eliminate duplicates Z: 87 62.417 2.239 0.751 0.633 0.965 0.767 CB 1.570 87 residues pruned to eliminate duplicates Z: 53 38.570 2.205 0.578 0.566 0.942 0.673 CB 1.530 53 residues pruned to eliminate duplicates Z: 51 45.157 2.244 0.673 0.595 0.980 0.660 CB 1.585 51 residues pruned to eliminate duplicates Z: 87 63.787 2.246 0.712 0.641 0.965 0.744 CB 1.624 87 residues pruned to eliminate duplicates Z: 51 45.926 2.249 0.708 0.587 0.980 0.680 CB 1.587 51 residues pruned to eliminate duplicates Z: 41 35.158 2.079 0.590 0.588 1.000 0.575 CB 1.546 41 residues pruned to eliminate duplicates Z: 9 9.332 1.785 0.571 0.479 1.000 0.375 CB 1.202 9 residues pruned to eliminate duplicates Z: 42 36.809 2.178 0.565 0.646 0.927 0.683 CB 1.588 42 residues pruned to eliminate duplicates Z: 14 16.618 2.027 0.600 0.538 1.000 0.692 CB 1.369 14 residues pruned to eliminate duplicates Z: 12 13.696 1.989 0.643 0.443 0.909 0.545 CB 1.474 12 residues pruned to eliminate duplicates Z: 12 13.093 2.077 0.533 0.451 0.909 0.455 CB 1.434 12 residues pruned to eliminate duplicates Z: 12 14.735 2.066 0.726 0.423 0.909 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 54 48.920 2.214 0.709 0.627 0.962 0.679 CB 1.637 54 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 7 B: 81 C: 94 CC for partial structure against native data = 39.53 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.415, Connect. = 0.753 for dens.mod. cycle 1 = 0.302, Contrast = 0.465, Connect. = 0.772 for dens.mod. cycle 2 = 0.302, Contrast = 0.580, Connect. = 0.807 for dens.mod. cycle 3 = 0.302, Contrast = 0.584, Connect. = 0.808 for dens.mod. cycle 4 = 0.302, Contrast = 0.598, Connect. = 0.810 for dens.mod. cycle 5 = 0.302, Contrast = 0.603, Connect. = 0.812 for dens.mod. cycle 6 = 0.302, Contrast = 0.610, Connect. = 0.814 for dens.mod. cycle 7 = 0.302, Contrast = 0.613, Connect. = 0.815 for dens.mod. cycle 8 = 0.302, Contrast = 0.617, Connect. = 0.816 for dens.mod. cycle 9 = 0.302, Contrast = 0.619, Connect. = 0.816 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.70 - 2.93 - 2.56 - 2.33 - 2.16 - 2.03 - 1.93 - 1.84 - 1.77 - 1.71 0.662 0.697 0.696 0.676 0.708 0.690 0.635 0.590 0.512 0.473 0.822 0.856 0.854 0.817 0.852 0.820 0.757 0.691 0.604 0.549 N 2247 2279 2267 2212 2278 2281 2190 2391 2164 2138 Estimated mean FOM = 0.635 Pseudo-free CC = 65.28 % Best trace (cycle 3 with CC 42.11%) was saved as ./2od4-1.7-parrot-mrncs/2od4-1.7-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.9 - FFTs and peak-searches 10.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 729.7 - Tripeptide search 5629.9 - Chain tracing 0.0 - NCS analysis 6.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:47:20 Total time: 6379.47 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 107.04 Used memory is bytes: 19594968