null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:15:18 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: ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.ins Phases from ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.phi Native data from ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.hkl Listing output to ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.lst Phases output to ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.phs Poly-Ala trace output to ./2obp-1.7-parrot-mrncs/2obp-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 63 2 2 Allowed origin shift code: 10 26981 Reflections read from file ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.phi 26981 Reflections read from file ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.hkl 26981 Unique data, highest resolution = 1.702 Angstroms Anisotropic scaling: intensities multiplied by 0.000241h^2 +0.000241k^2 -0.000083l^2 +0.000000kl +0.000000hl +0.000241hk 48 Reflections with d > 1.902 and 0 in range 1.902 > d > 1.702 added Density sharpening factor set to 1.20 Fourier grid = 256 x 256 x 61 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.560 ** -f missing ?? ** = 0.300, Contrast = 0.434, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 0.797, Connect. = 0.834 for dens.mod. cycle 3 = 0.300, Contrast = 0.841, Connect. = 0.842 for dens.mod. cycle 4 = 0.300, Contrast = 0.860, Connect. = 0.847 for dens.mod. cycle 5 = 0.300, Contrast = 0.870, Connect. = 0.849 for dens.mod. cycle 6 = 0.300, Contrast = 0.877, Connect. = 0.851 for dens.mod. cycle 7 = 0.300, Contrast = 0.881, Connect. = 0.852 for dens.mod. cycle 8 = 0.300, Contrast = 0.884, Connect. = 0.853 for dens.mod. cycle 9 = 0.300, Contrast = 0.885, Connect. = 0.854 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1022 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 220 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 62.363 2.436 1.340 0.912 1.000 0.933 CB 2.001 B: 17 59.159 2.336 1.422 0.908 1.000 0.875 CA 1.856 17 residues pruned to eliminate duplicates C: 17 61.124 2.349 1.486 0.938 1.000 0.875 CB 1.820 D: 17 59.444 2.347 1.461 0.883 1.000 0.875 CB 1.860 17 residues pruned to eliminate duplicates E: 16 57.806 2.459 1.242 0.880 1.000 0.733 CB 1.962 16 residues pruned to eliminate duplicates F: 16 68.835 2.451 1.563 0.899 1.000 0.800 CA 2.023 17 residues pruned to eliminate duplicates G: 16 54.765 2.422 1.453 0.937 0.933 0.600 CB 1.774 15 residues pruned to eliminate duplicates H: 15 66.209 2.527 1.503 0.896 1.000 0.714 CA 2.004 17 residues pruned to eliminate duplicates I: 17 64.314 2.342 1.606 0.934 1.000 0.812 CB 1.837 17 residues pruned to eliminate duplicates J: 19 36.429 2.346 1.045 0.720 0.944 0.778 CB 1.554 K: 16 51.864 2.451 1.252 0.894 1.000 0.867 CB 1.740 L: 16 72.521 2.507 1.676 0.939 1.000 0.933 CB 1.940 16 residues pruned to eliminate duplicates M: 17 55.298 2.332 1.349 0.931 1.000 0.562 CB 1.763 15 residues pruned to eliminate duplicates N: 18 27.289 2.130 0.868 0.857 0.882 0.882 CB 1.389 O: 12 28.912 2.236 0.744 0.929 1.000 1.000 CB 1.564 P: 16 48.321 2.482 1.042 0.900 1.000 0.933 CB 1.758 16 residues pruned to eliminate duplicates Q: 17 59.661 2.358 1.557 0.896 1.000 0.562 CB 1.771 17 residues pruned to eliminate duplicates R: 12 29.178 2.399 0.805 0.899 0.909 0.909 CB 1.597 12 residues pruned to eliminate duplicates S: 13 31.577 2.035 1.099 0.818 1.000 0.500 CB 1.618 T: 12 23.766 2.090 0.885 0.876 1.000 0.909 CB 1.322 13 residues pruned to eliminate duplicates U: 16 45.510 2.431 1.158 0.885 0.933 0.867 CB 1.733 16 residues pruned to eliminate duplicates V: 40 73.348 2.482 1.128 0.704 1.000 0.769 CB 1.847 28 residues pruned to eliminate duplicates W: 53 67.524 2.404 1.236 0.624 0.923 0.654 CB 1.679 21 residues pruned to eliminate duplicates X: 15 26.773 2.243 0.425 0.917 1.000 0.857 CB 1.580 16 residues pruned to eliminate duplicates Y: 11 23.387 2.102 0.640 0.898 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates Z: 17 47.959 2.429 1.213 0.895 0.938 0.812 CB 1.706 17 residues pruned to eliminate duplicates Z: 14 40.734 2.311 1.012 0.950 1.000 1.000 CB 1.675 14 residues pruned to eliminate duplicates Z: 16 62.865 2.495 1.400 0.921 1.000 0.733 CB 1.907 16 residues pruned to eliminate duplicates Z: 11 28.530 2.259 0.859 0.856 1.000 0.900 CB 1.584 11 residues pruned to eliminate duplicates Z: 17 55.798 2.353 1.334 0.859 1.000 0.750 CB 1.870 17 residues pruned to eliminate duplicates Z: 10 25.833 2.236 0.714 0.862 1.000 0.889 CB 1.649 10 residues pruned to eliminate duplicates Z: 76 84.897 2.340 1.261 0.687 0.960 0.773 CB 1.626 75 residues pruned to eliminate duplicates Z: 76 88.148 2.404 1.245 0.688 0.933 0.733 CB 1.701 19 residues pruned to eliminate duplicates Z: 61 89.284 2.419 1.285 0.725 0.983 0.750 CB 1.731 60 residues pruned to eliminate duplicates Z: 61 71.356 2.336 0.991 0.720 0.950 0.783 CB 1.709 61 residues pruned to eliminate duplicates Z: 16 59.027 2.418 1.361 0.896 1.000 0.733 CB 1.913 16 residues pruned to eliminate duplicates Z: 17 53.778 2.330 1.196 0.913 1.000 1.000 CA 1.859 17 residues pruned to eliminate duplicates Z: 11 24.109 2.091 0.863 0.820 1.000 0.700 CB 1.483 11 residues pruned to eliminate duplicates Z: 19 39.011 2.330 1.116 0.768 1.000 0.833 CB 1.470 19 residues pruned to eliminate duplicates Z: 61 87.381 2.418 1.261 0.725 0.967 0.817 CB 1.743 61 residues pruned to eliminate duplicates Z: 6 5.290 1.887 0.519 0.522 0.600 0.600 CA 1.346 6 residues pruned to eliminate duplicates Z: 12 23.835 2.007 0.882 0.836 1.000 0.909 CB 1.424 12 residues pruned to eliminate duplicates Z: 15 69.098 2.617 1.705 0.937 0.929 0.571 CB 1.954 15 residues pruned to eliminate duplicates Z: 13 28.225 2.273 0.864 0.841 0.917 0.833 CB 1.564 13 residues pruned to eliminate duplicates Z: 17 42.604 2.347 0.863 0.903 1.000 0.875 CA 1.736 17 residues pruned to eliminate duplicates Z: 15 53.371 2.503 1.045 0.922 1.000 0.857 CB 1.960 15 residues pruned to eliminate duplicates Z: 60 85.747 2.436 1.265 0.710 0.966 0.746 CB 1.731 60 residues pruned to eliminate duplicates Z: 15 35.032 2.283 0.834 0.930 1.000 0.929 CB 1.564 15 residues pruned to eliminate duplicates Z: 16 57.535 2.451 1.215 0.914 1.000 0.933 CA 1.934 16 residues pruned to eliminate duplicates Z: 15 32.401 2.249 0.798 0.926 1.000 1.000 CB 1.502 15 residues pruned to eliminate duplicates Z: 12 32.458 2.277 0.860 0.873 1.000 0.727 CB 1.683 13 residues pruned to eliminate duplicates Z: 17 57.694 2.356 1.346 0.897 1.000 0.875 CA 1.868 17 residues pruned to eliminate duplicates Z: 16 59.585 2.400 1.509 0.899 1.000 0.800 CB 1.826 16 residues pruned to eliminate duplicates Z: 16 46.986 2.472 1.101 0.899 1.000 0.933 CB 1.670 16 residues pruned to eliminate duplicates Z: 11 26.385 2.185 0.607 0.890 1.000 0.900 CA 1.710 11 residues pruned to eliminate duplicates Z: 16 29.996 2.243 0.763 0.873 0.933 0.867 CB 1.528 16 residues pruned to eliminate duplicates Z: 78 73.443 2.337 1.093 0.645 0.922 0.701 CB 1.620 78 residues pruned to eliminate duplicates Z: 19 35.914 2.275 0.958 0.812 0.944 0.722 CB 1.534 19 residues pruned to eliminate duplicates Z: 61 66.349 2.347 1.013 0.708 0.933 0.833 CB 1.608 61 residues pruned to eliminate duplicates Z: 17 49.783 2.433 1.112 0.890 1.000 0.750 CB 1.742 17 residues pruned to eliminate duplicates Z: 16 60.206 2.470 1.316 0.887 1.000 0.933 CA 1.960 16 residues pruned to eliminate duplicates Z: 16 57.716 2.463 1.238 0.901 1.000 1.000 CA 1.930 16 residues pruned to eliminate duplicates Z: 62 71.766 2.391 1.113 0.674 0.951 0.656 CB 1.629 62 residues pruned to eliminate duplicates Z: 60 69.482 2.351 1.052 0.722 0.932 0.780 CB 1.646 60 residues pruned to eliminate duplicates Z: 61 80.245 2.391 1.184 0.726 0.933 0.733 CB 1.734 61 residues pruned to eliminate duplicates Z: 18 34.552 2.420 0.911 0.825 0.882 0.824 CB 1.550 18 residues pruned to eliminate duplicates Z: 12 25.947 1.999 1.046 0.875 1.000 0.909 CB 1.391 12 residues pruned to eliminate duplicates Z: 17 42.090 2.395 1.013 0.760 1.000 0.688 CB 1.732 17 residues pruned to eliminate duplicates Z: 14 22.204 2.092 0.794 0.811 0.923 0.692 CB 1.356 14 residues pruned to eliminate duplicates Z: 12 26.530 2.354 0.703 0.894 0.909 0.909 CB 1.574 12 residues pruned to eliminate duplicates Z: 44 66.349 2.396 1.196 0.676 0.953 0.651 CB 1.715 44 residues pruned to eliminate duplicates Z: 59 82.726 2.428 1.276 0.729 0.948 0.707 CB 1.686 59 residues pruned to eliminate duplicates Z: 61 83.043 2.412 1.188 0.706 0.983 0.783 CB 1.713 61 residues pruned to eliminate duplicates Z: 16 39.822 2.451 0.738 0.895 1.000 0.933 CB 1.730 16 residues pruned to eliminate duplicates Z: 17 49.511 2.308 1.114 0.936 1.000 0.938 CB 1.766 17 residues pruned to eliminate duplicates Z: 60 86.090 2.456 1.176 0.710 1.000 0.729 CB 1.733 60 residues pruned to eliminate duplicates Z: 59 77.524 2.360 1.123 0.742 0.983 0.741 CB 1.664 59 residues pruned to eliminate duplicates Z: 16 60.080 2.512 1.173 0.915 1.000 0.933 CA 2.008 16 residues pruned to eliminate duplicates Z: 15 38.546 2.290 1.089 0.944 1.000 0.857 CB 1.492 15 residues pruned to eliminate duplicates Z: 11 28.589 2.228 1.055 0.855 1.000 0.700 CB 1.457 11 residues pruned to eliminate duplicates Z: 12 17.483 2.123 0.677 0.609 0.909 0.727 CB 1.468 12 residues pruned to eliminate duplicates Z: 11 23.744 2.069 0.824 0.826 0.900 0.900 CB 1.667 11 residues pruned to eliminate duplicates Z: 13 19.842 2.109 0.542 0.916 1.000 0.917 CB 1.244 13 residues pruned to eliminate duplicates Z: 61 89.153 2.434 1.288 0.730 0.967 0.800 CB 1.739 61 residues pruned to eliminate duplicates Z: 18 39.174 2.356 1.024 0.752 1.000 0.706 CB 1.591 18 residues pruned to eliminate duplicates Z: 13 30.866 2.169 1.063 0.848 0.917 0.833 CA 1.613 12 residues pruned to eliminate duplicates Z: 17 51.522 2.257 1.311 0.879 1.000 0.625 CB 1.791 17 residues pruned to eliminate duplicates Z: 80 79.589 2.359 1.013 0.706 0.937 0.810 CB 1.670 80 residues pruned to eliminate duplicates Z: 12 31.526 2.376 0.780 0.900 1.000 0.909 CB 1.606 12 residues pruned to eliminate duplicates Z: 28 30.521 2.125 0.773 0.701 0.889 0.815 CB 1.460 28 residues pruned to eliminate duplicates Z: 16 50.451 2.409 1.207 0.883 0.933 0.800 CB 1.898 16 residues pruned to eliminate duplicates Z: 11 30.881 2.252 1.134 0.872 1.000 0.900 CB 1.481 11 residues pruned to eliminate duplicates Z: 16 42.290 2.437 1.122 0.871 1.000 0.667 CB 1.540 16 residues pruned to eliminate duplicates Z: 81 80.372 2.318 1.138 0.690 0.950 0.713 CB 1.604 79 residues pruned to eliminate duplicates Z: 13 32.357 2.320 1.067 0.884 0.917 0.750 CB 1.535 13 residues pruned to eliminate duplicates Z: 17 42.203 2.430 1.047 0.858 0.938 0.688 CB 1.666 17 residues pruned to eliminate duplicates Z: 14 29.003 2.096 1.077 0.876 1.000 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 62 89.530 2.396 1.302 0.725 0.984 0.754 CB 1.724 62 residues pruned to eliminate duplicates Z: 17 28.713 2.075 0.630 0.933 1.000 1.000 CB 1.480 17 residues pruned to eliminate duplicates Z: 15 39.687 2.279 1.104 0.931 1.000 0.929 CB 1.546 15 residues pruned to eliminate duplicates Z: 15 32.764 2.269 0.757 0.940 1.000 0.929 CB 1.525 15 residues pruned to eliminate duplicates Z: 15 39.466 2.280 1.152 0.944 1.000 0.857 CB 1.488 15 residues pruned to eliminate duplicates Z: 16 43.038 2.387 0.895 0.891 0.933 0.867 CA 1.893 16 residues pruned to eliminate duplicates Z: 15 27.543 2.230 0.560 0.924 1.000 0.857 CB 1.486 15 residues pruned to eliminate duplicates Z: 19 29.450 2.290 0.714 0.837 0.889 0.722 CB 1.489 19 residues pruned to eliminate duplicates Z: 15 31.213 2.287 0.672 0.937 1.000 0.857 CB 1.518 15 residues pruned to eliminate duplicates Z: 30 61.971 2.394 1.304 0.726 0.966 0.793 CB 1.762 30 residues pruned to eliminate duplicates Z: 17 37.141 2.153 1.006 0.907 1.000 0.938 CB 1.529 17 residues pruned to eliminate duplicates Z: 14 39.392 2.273 1.246 0.934 1.000 0.923 CB 1.492 14 residues pruned to eliminate duplicates Z: 13 26.377 2.172 0.693 0.904 1.000 1.000 CB 1.474 13 residues pruned to eliminate duplicates Z: 82 83.881 2.372 1.159 0.683 0.951 0.704 CB 1.618 62 residues pruned to eliminate duplicates Z: 60 76.507 2.368 1.161 0.694 0.966 0.763 CB 1.688 60 residues pruned to eliminate duplicates Z: 43 66.418 2.404 1.303 0.687 0.929 0.667 CB 1.679 43 residues pruned to eliminate duplicates Z: 13 21.577 2.170 0.309 0.876 1.000 0.833 CB 1.593 13 residues pruned to eliminate duplicates Z: 12 19.450 1.979 0.862 0.821 0.909 0.818 CB 1.325 12 residues pruned to eliminate duplicates Z: 18 31.506 2.236 0.978 0.665 0.941 0.588 CB 1.577 18 residues pruned to eliminate duplicates Z: 44 63.162 2.377 1.244 0.670 0.930 0.628 CB 1.659 44 residues pruned to eliminate duplicates Z: 21 32.810 2.197 0.950 0.638 0.950 0.650 CB 1.584 21 residues pruned to eliminate duplicates Z: 18 36.354 2.329 0.631 0.889 0.941 0.882 CB 1.776 18 residues pruned to eliminate duplicates Z: 10 25.037 2.107 0.929 0.896 1.000 0.778 CB 1.470 10 residues pruned to eliminate duplicates Z: 13 28.367 2.189 0.855 0.821 0.917 0.667 CB 1.665 13 residues pruned to eliminate duplicates Z: 18 34.528 2.349 0.835 0.879 0.882 0.706 CB 1.596 18 residues pruned to eliminate duplicates Z: 23 26.933 2.106 1.237 0.447 0.818 0.545 CB 1.572 23 residues pruned to eliminate duplicates Z: 21 31.733 2.197 0.903 0.634 0.950 0.600 CB 1.576 21 residues pruned to eliminate duplicates Z: 61 73.264 2.406 1.094 0.677 0.950 0.717 CB 1.679 61 residues pruned to eliminate duplicates Z: 63 68.724 2.303 1.058 0.708 0.952 0.758 CB 1.601 63 residues pruned to eliminate duplicates Z: 35 52.104 2.244 1.145 0.628 0.941 0.676 CB 1.748 35 residues pruned to eliminate duplicates Z: 11 11.008 1.868 0.684 0.407 0.800 0.500 CA 1.526 11 residues pruned to eliminate duplicates Z: 61 83.535 2.428 1.197 0.708 0.967 0.750 CB 1.732 61 residues pruned to eliminate duplicates Z: 15 48.541 2.458 1.062 0.936 1.000 0.929 CB 1.782 15 residues pruned to eliminate duplicates Z: 17 50.904 2.305 1.279 0.910 0.938 0.875 CA 1.833 17 residues pruned to eliminate duplicates Z: 16 56.312 2.428 1.486 0.901 0.933 0.733 CB 1.843 16 residues pruned to eliminate duplicates Z: 18 35.302 2.299 1.115 0.693 0.882 0.824 CB 1.673 18 residues pruned to eliminate duplicates Z: 16 32.086 2.194 0.770 0.942 1.000 0.933 CB 1.479 16 residues pruned to eliminate duplicates Z: 16 54.049 2.307 1.320 0.903 1.000 0.533 CB 1.858 16 residues pruned to eliminate duplicates Z: 13 42.004 2.244 1.240 0.868 1.000 0.750 CA 1.763 13 residues pruned to eliminate duplicates Z: 14 33.303 2.164 0.998 0.761 1.000 0.846 CA 1.694 14 residues pruned to eliminate duplicates Z: 47 58.485 2.303 1.161 0.661 0.935 0.696 CB 1.597 47 residues pruned to eliminate duplicates Z: 39 68.773 2.440 1.157 0.715 0.974 0.605 CB 1.792 39 residues pruned to eliminate duplicates Z: 14 27.438 2.183 1.044 0.573 0.846 0.538 CB 1.877 14 residues pruned to eliminate duplicates Z: 61 73.501 2.389 1.150 0.674 0.933 0.717 CB 1.685 61 residues pruned to eliminate duplicates Z: 16 49.350 2.408 1.241 0.818 0.933 0.733 CB 1.921 16 residues pruned to eliminate duplicates Z: 9 25.043 2.106 0.835 0.849 1.000 0.875 CA 1.699 9 residues pruned to eliminate duplicates Z: 14 30.816 2.085 0.979 0.909 1.000 0.923 CB 1.471 14 residues pruned to eliminate duplicates Z: 12 22.981 2.185 0.751 0.860 0.909 0.545 CB 1.465 13 residues pruned to eliminate duplicates Z: 9 3.859 1.695 0.403 0.271 0.625 0.375 C 1.191 Z: 13 28.406 2.269 0.648 0.907 1.000 0.917 CB 1.558 13 residues pruned to eliminate duplicates Z: 17 58.687 2.294 1.602 0.913 0.938 0.875 CB 1.856 17 residues pruned to eliminate duplicates Z: 13 28.730 2.229 0.743 0.914 1.000 0.833 CB 1.510 13 residues pruned to eliminate duplicates Z: 61 82.274 2.419 1.139 0.716 0.967 0.767 CB 1.746 61 residues pruned to eliminate duplicates Z: 17 63.269 2.358 1.443 0.929 1.000 0.875 CA 1.921 17 residues pruned to eliminate duplicates Z: 50 68.185 2.399 1.227 0.658 0.939 0.653 CB 1.677 50 residues pruned to eliminate duplicates Z: 10 22.153 2.425 0.523 0.830 1.000 0.778 CB 1.502 10 residues pruned to eliminate duplicates Z: 40 72.530 2.452 1.332 0.711 0.923 0.744 CB 1.818 40 residues pruned to eliminate duplicates Z: 12 21.166 1.986 0.789 0.712 0.909 0.818 CA 1.630 12 residues pruned to eliminate duplicates Z: 44 47.901 2.200 0.921 0.686 0.953 0.791 CB 1.528 44 residues pruned to eliminate duplicates Z: 68 74.538 2.339 1.202 0.642 0.925 0.642 CB 1.673 7 residues pruned to eliminate duplicates Z: 61 79.902 2.376 1.160 0.712 0.967 0.867 CB 1.716 61 residues pruned to eliminate duplicates Z: 16 34.043 2.206 0.864 0.905 1.000 0.933 CB 1.522 16 residues pruned to eliminate duplicates Z: 19 40.182 2.299 1.013 0.647 1.000 0.611 CB 1.784 19 residues pruned to eliminate duplicates Z: 35 66.728 2.370 1.334 0.746 0.971 0.794 CB 1.711 35 residues pruned to eliminate duplicates Z: 78 82.042 2.381 1.091 0.712 0.935 0.740 CB 1.656 78 residues pruned to eliminate duplicates Z: 6 2.410 1.303 0.611 0.397 0.600 0.600 O 0.954 Z: 50 67.253 2.366 1.196 0.654 0.959 0.714 CB 1.671 50 residues pruned to eliminate duplicates Z: 26 41.629 2.214 1.063 0.712 0.960 0.760 CB 1.567 26 residues pruned to eliminate duplicates Z: 15 4.133 1.678 0.536 0.215 0.643 0.286 CB 0.932 15 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 72 B: 4 C: 78 CC for partial structure against native data = 41.66 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.799 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.820 for dens.mod. cycle 2 = 0.300, Contrast = 0.839, Connect. = 0.846 for dens.mod. cycle 3 = 0.300, Contrast = 0.857, Connect. = 0.848 for dens.mod. cycle 4 = 0.300, Contrast = 0.874, Connect. = 0.850 for dens.mod. cycle 5 = 0.300, Contrast = 0.879, Connect. = 0.851 for dens.mod. cycle 6 = 0.300, Contrast = 0.885, Connect. = 0.853 for dens.mod. cycle 7 = 0.300, Contrast = 0.887, Connect. = 0.853 for dens.mod. cycle 8 = 0.300, Contrast = 0.889, Connect. = 0.854 for dens.mod. cycle 9 = 0.300, Contrast = 0.890, Connect. = 0.854 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1069 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 53.497 2.561 0.911 0.895 1.000 0.867 CA 2.023 B: 16 62.974 2.503 1.210 0.924 1.000 0.867 CB 2.064 C: 16 53.190 2.459 0.925 0.916 1.000 0.867 CA 2.050 16 residues pruned to eliminate duplicates D: 17 56.976 2.408 1.423 0.886 0.938 0.688 CB 1.878 16 residues pruned to eliminate duplicates E: 17 52.773 2.425 1.222 0.889 0.938 0.562 CB 1.881 17 residues pruned to eliminate duplicates F: 17 50.480 2.426 1.269 0.877 0.875 0.625 CB 1.903 17 residues pruned to eliminate duplicates G: 17 42.802 2.541 0.716 0.871 0.938 0.875 CB 1.910 H: 17 55.141 2.387 1.173 0.920 1.000 0.688 CB 1.872 17 residues pruned to eliminate duplicates I: 17 49.049 2.374 0.915 0.898 1.000 0.750 CB 1.929 17 residues pruned to eliminate duplicates J: 17 66.497 2.473 1.522 0.944 0.938 0.750 CB 1.968 17 residues pruned to eliminate duplicates K: 16 59.952 2.586 1.036 0.902 1.000 0.867 CB 2.096 17 residues pruned to eliminate duplicates L: 17 56.079 2.467 1.208 0.897 0.938 0.688 CB 1.966 17 residues pruned to eliminate duplicates M: 13 30.059 2.301 0.758 0.880 1.000 0.917 CB 1.554 N: 17 22.951 2.284 0.341 0.821 0.938 0.938 CB 1.513 O: 20 34.735 2.263 0.946 0.688 0.947 0.789 CB 1.608 13 residues pruned to eliminate duplicates P: 17 29.937 2.302 0.646 0.865 0.938 0.938 CB 1.544 17 residues pruned to eliminate duplicates Q: 12 25.371 2.163 0.713 0.861 1.000 0.818 CB 1.517 R: 17 34.514 2.312 0.910 0.864 0.938 0.562 CB 1.528 17 residues pruned to eliminate duplicates S: 17 50.306 2.379 0.921 0.913 1.000 0.938 CA 1.947 17 residues pruned to eliminate duplicates T: 12 23.749 2.184 0.823 0.857 0.909 0.818 CB 1.458 12 residues pruned to eliminate duplicates U: 44 71.039 2.460 1.125 0.675 0.953 0.721 CB 1.850 28 residues pruned to eliminate duplicates V: 16 53.014 2.479 0.912 0.888 1.000 0.867 CA 2.080 16 residues pruned to eliminate duplicates W: 76 86.838 2.417 1.049 0.676 0.987 0.680 CB 1.745 84 residues pruned to eliminate duplicates X: 11 29.179 2.304 1.023 0.827 0.900 0.700 CB 1.657 11 residues pruned to eliminate duplicates Y: 17 47.398 2.519 0.905 0.863 0.938 0.812 CA 1.932 17 residues pruned to eliminate duplicates Z: 15 37.265 2.397 0.877 0.928 1.000 0.857 CB 1.551 16 residues pruned to eliminate duplicates Z: 16 62.073 2.521 1.142 0.915 1.000 0.733 CA 2.098 16 residues pruned to eliminate duplicates Z: 17 50.876 2.379 1.058 0.899 0.938 0.812 CB 1.981 17 residues pruned to eliminate duplicates Z: 16 44.601 2.569 0.780 0.879 1.000 0.867 CB 1.827 16 residues pruned to eliminate duplicates Z: 12 29.548 2.112 0.970 0.855 1.000 0.909 CB 1.580 Z: 12 28.348 2.121 0.878 0.856 1.000 0.909 CB 1.583 12 residues pruned to eliminate duplicates Z: 17 53.369 2.394 1.082 0.887 1.000 0.812 CA 1.930 17 residues pruned to eliminate duplicates Z: 12 17.706 2.075 0.665 0.790 0.818 0.727 CB 1.464 12 residues pruned to eliminate duplicates Z: 11 31.876 2.133 0.874 0.890 1.000 0.900 CB 1.814 11 residues pruned to eliminate duplicates Z: 19 36.414 2.418 0.687 0.795 0.944 0.833 CB 1.721 19 residues pruned to eliminate duplicates Z: 12 18.635 2.135 0.456 0.811 0.909 0.818 CB 1.517 12 residues pruned to eliminate duplicates Z: 17 49.686 2.391 0.906 0.899 1.000 0.812 CA 1.948 17 residues pruned to eliminate duplicates Z: 12 34.950 2.427 0.939 0.884 1.000 0.909 CB 1.618 12 residues pruned to eliminate duplicates Z: 79 80.824 2.438 0.958 0.692 0.923 0.744 CB 1.743 44 residues pruned to eliminate duplicates Z: 17 30.847 2.328 0.623 0.863 0.938 0.812 CB 1.597 17 residues pruned to eliminate duplicates Z: 12 28.171 2.138 1.081 0.857 1.000 0.909 CB 1.407 12 residues pruned to eliminate duplicates Z: 76 81.046 2.426 1.067 0.687 0.920 0.787 CB 1.709 76 residues pruned to eliminate duplicates Z: 11 29.475 2.188 0.924 0.871 1.000 0.700 CB 1.615 11 residues pruned to eliminate duplicates Z: 13 22.632 2.313 0.868 0.882 0.917 0.750 CB 1.193 13 residues pruned to eliminate duplicates Z: 17 38.641 2.381 0.560 0.867 1.000 0.875 CA 1.903 17 residues pruned to eliminate duplicates Z: 16 48.746 2.561 0.967 0.881 1.000 0.933 CB 1.810 16 residues pruned to eliminate duplicates Z: 16 56.987 2.512 1.113 0.933 1.000 0.800 CA 1.935 16 residues pruned to eliminate duplicates Z: 42 74.042 2.481 1.160 0.706 0.927 0.707 CB 1.930 42 residues pruned to eliminate duplicates Z: 16 36.041 2.347 0.782 0.890 1.000 0.933 CB 1.601 16 residues pruned to eliminate duplicates Z: 17 60.332 2.427 1.453 0.925 0.938 0.625 CB 1.895 17 residues pruned to eliminate duplicates Z: 17 43.900 2.351 0.966 0.904 0.938 0.688 CB 1.803 17 residues pruned to eliminate duplicates Z: 62 76.234 2.471 1.042 0.677 0.918 0.705 CB 1.790 62 residues pruned to eliminate duplicates Z: 15 26.992 2.381 0.297 0.943 1.000 1.000 CB 1.619 16 residues pruned to eliminate duplicates Z: 19 34.250 2.353 0.840 0.739 1.000 0.833 CB 1.505 19 residues pruned to eliminate duplicates Z: 17 56.082 2.379 1.347 0.927 0.938 0.812 CB 1.877 17 residues pruned to eliminate duplicates Z: 12 22.686 2.140 0.907 0.836 0.818 0.727 CB 1.533 12 residues pruned to eliminate duplicates Z: 17 44.294 2.372 0.778 0.874 1.000 0.875 CA 1.911 17 residues pruned to eliminate duplicates Z: 80 83.306 2.436 0.995 0.695 0.937 0.722 CB 1.723 80 residues pruned to eliminate duplicates Z: 12 37.885 2.355 1.036 0.890 1.000 0.727 CB 1.714 13 residues pruned to eliminate duplicates Z: 12 32.426 2.344 0.797 0.858 1.000 0.909 CB 1.708 12 residues pruned to eliminate duplicates Z: 17 29.240 2.270 0.408 0.878 1.000 0.938 CB 1.660 17 residues pruned to eliminate duplicates Z: 13 27.766 2.216 0.889 0.828 0.917 0.833 CA 1.574 13 residues pruned to eliminate duplicates Z: 17 53.009 2.339 1.056 0.920 1.000 0.875 CB 1.940 17 residues pruned to eliminate duplicates Z: 79 80.213 2.453 0.870 0.699 0.949 0.705 CB 1.740 78 residues pruned to eliminate duplicates Z: 16 34.674 2.342 0.736 0.881 1.000 0.867 CB 1.595 16 residues pruned to eliminate duplicates Z: 16 36.395 2.346 0.828 0.881 1.000 0.933 CB 1.587 17 residues pruned to eliminate duplicates Z: 11 35.033 2.304 1.006 0.850 1.000 0.700 CB 1.776 11 residues pruned to eliminate duplicates Z: 80 80.762 2.399 0.942 0.699 0.924 0.722 CB 1.761 80 residues pruned to eliminate duplicates Z: 11 28.260 2.302 0.835 0.873 0.900 0.900 CB 1.713 11 residues pruned to eliminate duplicates Z: 43 75.546 2.461 1.245 0.702 0.976 0.643 CB 1.799 43 residues pruned to eliminate duplicates Z: 17 34.594 2.494 0.462 0.865 0.938 0.812 CB 1.853 17 residues pruned to eliminate duplicates Z: 11 18.328 2.263 0.385 0.857 0.900 0.600 CB 1.514 11 residues pruned to eliminate duplicates Z: 17 51.890 2.359 1.275 0.929 0.938 0.500 CB 1.805 17 residues pruned to eliminate duplicates Z: 81 79.997 2.422 0.888 0.695 0.925 0.713 CB 1.770 79 residues pruned to eliminate duplicates Z: 12 27.571 2.439 0.666 0.879 0.909 0.818 CB 1.632 14 residues pruned to eliminate duplicates Z: 16 48.810 2.556 0.767 0.896 1.000 0.933 CA 1.998 16 residues pruned to eliminate duplicates Z: 17 49.336 2.299 1.230 0.907 0.938 0.938 CA 1.823 17 residues pruned to eliminate duplicates Z: 29 40.967 2.424 0.962 0.657 0.893 0.714 CB 1.576 28 residues pruned to eliminate duplicates Z: 79 82.843 2.424 0.992 0.682 0.936 0.667 CB 1.756 16 residues pruned to eliminate duplicates Z: 16 71.598 2.532 1.457 0.904 1.000 0.667 CB 2.117 16 residues pruned to eliminate duplicates Z: 18 52.057 2.237 1.221 0.917 1.000 0.882 CB 1.792 18 residues pruned to eliminate duplicates Z: 16 46.824 2.376 0.777 0.935 1.000 0.933 CB 1.996 16 residues pruned to eliminate duplicates Z: 12 28.562 2.106 1.072 0.861 1.000 0.818 CB 1.450 12 residues pruned to eliminate duplicates Z: 42 68.511 2.465 1.035 0.684 0.976 0.683 CB 1.847 42 residues pruned to eliminate duplicates Z: 12 30.652 2.330 1.150 0.857 0.909 0.727 CB 1.495 12 residues pruned to eliminate duplicates Z: 39 64.284 2.457 1.044 0.671 0.974 0.763 CB 1.822 39 residues pruned to eliminate duplicates Z: 79 72.951 2.441 0.834 0.690 0.897 0.756 CB 1.728 79 residues pruned to eliminate duplicates Z: 60 77.588 2.451 0.914 0.710 0.966 0.763 CB 1.843 60 residues pruned to eliminate duplicates Z: 15 35.173 2.384 0.707 0.926 1.000 0.929 CB 1.620 15 residues pruned to eliminate duplicates Z: 28 31.090 2.210 0.541 0.713 0.889 0.815 CB 1.629 28 residues pruned to eliminate duplicates Z: 17 33.434 2.319 0.849 0.867 0.938 0.875 CB 1.521 17 residues pruned to eliminate duplicates Z: 14 22.282 2.205 0.799 0.789 0.923 0.846 CB 1.310 14 residues pruned to eliminate duplicates Z: 41 81.704 2.536 1.147 0.735 1.000 0.650 CB 1.922 43 residues pruned to eliminate duplicates Z: 16 38.187 2.340 0.934 0.884 1.000 0.733 CB 1.574 16 residues pruned to eliminate duplicates Z: 62 80.784 2.474 1.063 0.675 0.951 0.721 CB 1.815 62 residues pruned to eliminate duplicates Z: 18 40.564 2.415 0.969 0.750 1.000 0.824 CB 1.656 18 residues pruned to eliminate duplicates Z: 63 84.936 2.448 1.085 0.711 0.968 0.742 CB 1.804 63 residues pruned to eliminate duplicates Z: 17 36.360 2.283 0.672 0.904 1.000 0.812 CA 1.697 17 residues pruned to eliminate duplicates Z: 11 17.447 2.060 0.868 0.617 0.900 0.600 CB 1.426 10 residues pruned to eliminate duplicates Z: 12 28.273 2.362 0.898 0.894 0.909 0.727 CB 1.500 12 residues pruned to eliminate duplicates Z: 11 7.276 1.772 0.434 0.480 0.900 0.500 CB 1.026 11 residues pruned to eliminate duplicates Z: 18 55.732 2.305 1.284 0.894 1.000 0.882 CB 1.841 18 residues pruned to eliminate duplicates Z: 30 61.272 2.448 1.072 0.740 0.966 0.759 CB 1.874 30 residues pruned to eliminate duplicates Z: 20 32.443 2.308 0.949 0.634 0.947 0.579 CB 1.540 20 residues pruned to eliminate duplicates Z: 80 88.538 2.444 0.990 0.707 0.962 0.759 CB 1.765 80 residues pruned to eliminate duplicates Z: 77 87.605 2.439 1.068 0.691 0.947 0.711 CB 1.766 77 residues pruned to eliminate duplicates Z: 13 28.188 2.392 1.075 0.830 0.917 0.583 CB 1.346 13 residues pruned to eliminate duplicates Z: 22 29.991 2.237 0.838 0.585 0.905 0.762 CB 1.621 22 residues pruned to eliminate duplicates Z: 12 25.625 2.330 0.797 0.859 1.000 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 23 28.901 2.141 0.838 0.554 0.864 0.591 CA 1.719 23 residues pruned to eliminate duplicates Z: 16 25.204 2.340 0.410 0.874 0.933 0.867 CB 1.538 16 residues pruned to eliminate duplicates Z: 78 86.083 2.448 0.969 0.704 0.935 0.727 CB 1.808 62 residues pruned to eliminate duplicates Z: 13 33.889 2.324 0.879 0.899 1.000 0.750 CB 1.602 13 residues pruned to eliminate duplicates Z: 18 42.083 2.415 0.782 0.883 0.941 0.765 CB 1.822 18 residues pruned to eliminate duplicates Z: 6 4.779 1.782 0.209 0.316 1.000 0.600 CB 1.216 4 residues pruned to eliminate duplicates Z: 64 78.732 2.407 1.131 0.689 0.937 0.714 CB 1.737 64 residues pruned to eliminate duplicates Z: 13 26.317 2.200 0.755 0.842 0.917 0.833 CA 1.599 13 residues pruned to eliminate duplicates Z: 62 84.292 2.471 1.002 0.706 0.951 0.770 CB 1.904 63 residues pruned to eliminate duplicates Z: 79 84.165 2.413 0.954 0.709 0.949 0.756 CB 1.762 79 residues pruned to eliminate duplicates Z: 17 48.250 2.504 0.839 0.908 1.000 0.938 CB 1.860 17 residues pruned to eliminate duplicates Z: 12 26.749 2.100 0.993 0.909 0.909 0.455 CB 1.504 12 residues pruned to eliminate duplicates Z: 11 27.295 2.224 0.581 0.897 1.000 1.000 CB 1.757 11 residues pruned to eliminate duplicates Z: 80 79.728 2.422 0.897 0.699 0.937 0.785 CB 1.738 80 residues pruned to eliminate duplicates Z: 17 47.496 2.340 1.228 0.924 0.938 0.625 CB 1.706 17 residues pruned to eliminate duplicates Z: 15 28.468 2.239 0.791 0.672 0.929 0.714 CA 1.743 15 residues pruned to eliminate duplicates Z: 16 28.280 2.292 0.518 0.872 1.000 0.800 CB 1.529 16 residues pruned to eliminate duplicates Z: 41 80.842 2.512 1.200 0.724 0.975 0.750 CB 1.937 41 residues pruned to eliminate duplicates Z: 18 43.241 2.468 0.769 0.877 0.941 0.882 CB 1.855 18 residues pruned to eliminate duplicates Z: 18 41.268 2.426 0.806 0.843 0.941 0.882 CB 1.808 18 residues pruned to eliminate duplicates Z: 18 27.863 2.277 0.520 0.854 0.941 0.941 CB 1.533 18 residues pruned to eliminate duplicates Z: 17 47.639 2.317 0.944 0.885 1.000 0.812 CA 1.909 17 residues pruned to eliminate duplicates Z: 14 25.268 2.196 0.533 0.915 1.000 0.692 CB 1.471 14 residues pruned to eliminate duplicates Z: 77 81.452 2.432 0.948 0.686 0.947 0.711 CB 1.755 77 residues pruned to eliminate duplicates Z: 14 28.735 2.324 0.867 0.570 0.923 0.692 CA 1.860 14 residues pruned to eliminate duplicates Z: 11 15.677 2.059 0.387 0.770 0.900 0.700 CB 1.519 11 residues pruned to eliminate duplicates Z: 41 79.250 2.505 1.143 0.720 1.000 0.750 CB 1.913 41 residues pruned to eliminate duplicates Z: 29 42.954 2.352 1.102 0.666 0.929 0.571 CB 1.517 29 residues pruned to eliminate duplicates Z: 7 4.976 2.099 0.323 0.501 0.667 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 6 3.689 1.420 0.368 0.335 1.000 0.400 CB 1.017 Z: 8 4.370 1.535 0.252 0.311 0.857 0.429 C 1.236 Z: 16 64.939 2.550 1.435 0.934 0.933 0.667 CB 2.018 16 residues pruned to eliminate duplicates Z: 29 24.265 2.232 0.923 0.398 0.821 0.536 CB 1.448 29 residues pruned to eliminate duplicates Z: 29 54.302 2.386 1.037 0.703 0.929 0.679 CB 1.891 29 residues pruned to eliminate duplicates Z: 11 31.603 2.269 0.938 0.914 1.000 0.900 CB 1.607 11 residues pruned to eliminate duplicates Z: 18 37.714 2.263 0.833 0.846 1.000 0.941 CB 1.639 18 residues pruned to eliminate duplicates Z: 62 78.543 2.469 0.934 0.712 0.951 0.787 CB 1.828 62 residues pruned to eliminate duplicates Z: 61 80.808 2.476 1.009 0.687 0.967 0.767 CB 1.828 61 residues pruned to eliminate duplicates Z: 13 17.462 2.349 0.702 0.462 0.833 0.667 CB 1.572 13 residues pruned to eliminate duplicates Z: 62 59.356 2.286 0.824 0.663 0.934 0.721 CB 1.678 10 residues pruned to eliminate duplicates Z: 44 61.101 2.330 0.796 0.720 0.977 0.791 CB 1.869 44 residues pruned to eliminate duplicates Z: 10 4.954 1.815 0.741 0.382 0.778 0.444 CB 0.761 10 residues pruned to eliminate duplicates Z: 25 45.863 2.444 0.904 0.688 0.917 0.708 CA 1.847 25 residues pruned to eliminate duplicates Z: 27 36.684 2.255 0.629 0.738 0.923 0.769 CB 1.714 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 42 74.808 2.500 1.203 0.693 0.951 0.561 CB 1.869 42 residues pruned to eliminate duplicates Z: 24 35.318 2.196 1.108 0.501 0.913 0.652 CB 1.741 24 residues pruned to eliminate duplicates Z: 41 74.913 2.500 1.125 0.718 0.975 0.625 CB 1.878 41 residues pruned to eliminate duplicates Z: 78 89.863 2.476 1.026 0.714 0.948 0.727 CB 1.774 78 residues pruned to eliminate duplicates Z: 41 80.209 2.522 1.167 0.724 0.975 0.550 CB 1.945 41 residues pruned to eliminate duplicates Z: 18 52.375 2.304 1.327 0.913 0.941 0.471 CB 1.781 18 residues pruned to eliminate duplicates Z: 76 88.920 2.478 1.188 0.683 0.907 0.653 CB 1.764 76 residues pruned to eliminate duplicates Z: 42 72.934 2.461 1.157 0.690 0.976 0.610 CB 1.849 42 residues pruned to eliminate duplicates Z: 65 77.347 2.439 1.044 0.673 0.922 0.609 CB 1.793 65 residues pruned to eliminate duplicates Z: 62 77.311 2.433 1.072 0.669 0.951 0.656 CB 1.767 62 residues pruned to eliminate duplicates Z: 42 80.290 2.485 1.181 0.718 1.000 0.732 CB 1.900 42 residues pruned to eliminate duplicates Z: 7 4.625 1.423 0.672 0.381 0.833 0.333 C 1.081 7 residues pruned to eliminate duplicates Z: 37 73.339 2.504 1.189 0.689 1.000 0.722 CB 1.875 37 residues pruned to eliminate duplicates Z: 78 84.299 2.409 1.037 0.662 0.961 0.701 CB 1.753 62 residues pruned to eliminate duplicates 6 1.590 1.414 0.477 0.100 0.800 0.400 CA 0.709 ? Z: 6 4.375 1.630 0.266 0.420 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 20 34.390 2.312 0.964 0.709 1.000 0.789 CB 1.437 21 residues pruned to eliminate duplicates Z: 11 17.518 2.069 1.092 0.555 0.800 0.500 CB 1.516 11 residues pruned to eliminate duplicates Z: 18 36.786 2.367 1.200 0.740 0.882 0.706 CB 1.566 18 residues pruned to eliminate duplicates Z: 20 38.426 2.325 0.933 0.684 1.000 0.789 CB 1.657 20 residues pruned to eliminate duplicates Z: 19 35.102 2.315 1.012 0.682 0.944 0.722 CB 1.592 19 residues pruned to eliminate duplicates Z: 12 34.278 2.453 0.806 0.893 1.000 0.727 CB 1.675 14 residues pruned to eliminate duplicates Z: 12 30.795 2.422 0.794 0.842 1.000 0.727 CB 1.593 12 residues pruned to eliminate duplicates Z: 20 37.433 2.309 1.059 0.660 1.000 0.789 CB 1.558 20 residues pruned to eliminate duplicates Z: 20 34.014 2.333 1.008 0.655 0.947 0.684 CB 1.522 20 residues pruned to eliminate duplicates Z: 20 26.150 2.203 0.816 0.572 0.895 0.632 CB 1.564 20 residues pruned to eliminate duplicates Z: 79 78.079 2.427 0.981 0.644 0.923 0.679 CB 1.741 79 residues pruned to eliminate duplicates Z: 77 87.776 2.486 1.044 0.686 0.921 0.645 CB 1.814 60 residues pruned to eliminate duplicates Z: 18 37.877 2.511 0.538 0.784 0.941 0.824 CB 1.968 18 residues pruned to eliminate duplicates Z: 62 77.391 2.455 0.904 0.678 0.967 0.721 CB 1.861 62 residues pruned to eliminate duplicates Z: 62 84.150 2.477 0.999 0.702 0.967 0.803 CB 1.872 62 residues pruned to eliminate duplicates Z: 61 85.482 2.497 1.013 0.697 0.967 0.750 CB 1.897 61 residues pruned to eliminate duplicates Z: 80 91.038 2.471 0.981 0.707 0.975 0.722 CB 1.779 80 residues pruned to eliminate duplicates Z: 62 84.272 2.492 0.974 0.697 0.951 0.738 CB 1.927 62 residues pruned to eliminate duplicates Z: 77 87.668 2.485 0.981 0.693 0.947 0.711 CB 1.807 77 residues pruned to eliminate duplicates Z: 61 83.793 2.503 1.000 0.713 0.933 0.800 CB 1.908 61 residues pruned to eliminate duplicates Z: 76 89.898 2.504 1.028 0.692 0.947 0.720 CB 1.811 77 residues pruned to eliminate duplicates Z: 20 37.745 2.311 0.911 0.820 0.947 0.737 CB 1.569 20 residues pruned to eliminate duplicates Z: 61 84.714 2.490 1.008 0.708 0.950 0.717 CB 1.906 61 residues pruned to eliminate duplicates Z: 61 91.725 2.500 1.127 0.716 0.967 0.700 CB 1.895 61 residues pruned to eliminate duplicates Z: 65 81.434 2.444 1.056 0.670 0.969 0.688 CB 1.787 65 residues pruned to eliminate duplicates Z: 82 86.176 2.435 1.019 0.664 0.975 0.716 CB 1.716 82 residues pruned to eliminate duplicates Z: 62 83.250 2.454 1.054 0.699 0.967 0.639 CB 1.823 62 residues pruned to eliminate duplicates Z: 62 84.207 2.483 1.013 0.704 0.951 0.738 CB 1.884 62 residues pruned to eliminate duplicates Z: 62 85.417 2.485 1.050 0.702 0.951 0.754 CB 1.878 62 residues pruned to eliminate duplicates Z: 61 86.511 2.499 0.973 0.710 0.983 0.783 CB 1.904 61 residues pruned to eliminate duplicates Z: 57 84.322 2.530 1.060 0.710 0.946 0.786 CB 1.888 57 residues pruned to eliminate duplicates Z: 62 83.920 2.470 0.988 0.721 0.984 0.721 CB 1.822 62 residues pruned to eliminate duplicates Z: 43 68.637 2.458 1.033 0.677 0.976 0.643 CB 1.846 43 residues pruned to eliminate duplicates Z: 61 84.955 2.487 0.990 0.700 1.000 0.817 CB 1.847 61 residues pruned to eliminate duplicates Z: 41 80.128 2.540 1.118 0.726 0.975 0.825 CB 1.970 41 residues pruned to eliminate duplicates Z: 42 74.119 2.482 1.116 0.709 0.951 0.829 CB 1.917 42 residues pruned to eliminate duplicates Z: 62 86.343 2.486 1.052 0.701 0.967 0.754 CB 1.866 62 residues pruned to eliminate duplicates Z: 41 75.461 2.509 1.051 0.684 1.000 0.675 CB 1.959 41 residues pruned to eliminate duplicates Z: 61 76.209 2.465 0.995 0.664 0.933 0.717 CB 1.841 61 residues pruned to eliminate duplicates Z: 63 77.533 2.449 1.012 0.670 0.935 0.677 CB 1.825 63 residues pruned to eliminate duplicates Z: 61 83.017 2.480 1.030 0.681 0.950 0.717 CB 1.898 61 residues pruned to eliminate duplicates Z: 77 88.460 2.487 1.011 0.699 0.934 0.724 CB 1.812 17 residues pruned to eliminate duplicates Z: 12 29.500 2.179 1.073 0.884 1.000 1.000 CB 1.423 12 residues pruned to eliminate duplicates Z: 63 80.383 2.446 0.957 0.688 0.968 0.758 CB 1.855 62 residues pruned to eliminate duplicates Z: 12 34.403 2.419 1.014 0.754 1.000 0.818 CB 1.699 12 residues pruned to eliminate duplicates Z: 62 74.209 2.426 1.009 0.682 0.967 0.705 CB 1.705 43 residues pruned to eliminate duplicates Z: 17 46.236 2.539 0.766 0.770 1.000 0.750 CB 2.030 17 residues pruned to eliminate duplicates Z: 62 83.140 2.461 1.076 0.695 0.934 0.656 CB 1.867 62 residues pruned to eliminate duplicates Z: 42 73.057 2.494 1.044 0.709 0.976 0.683 CB 1.897 42 residues pruned to eliminate duplicates Z: 63 82.354 2.442 1.083 0.694 0.968 0.661 CB 1.780 63 residues pruned to eliminate duplicates Z: 41 83.103 2.528 1.217 0.721 1.000 0.650 CB 1.921 41 residues pruned to eliminate duplicates Z: 80 84.665 2.440 0.980 0.689 0.937 0.722 CB 1.770 54 residues pruned to eliminate duplicates Z: 18 67.428 2.568 1.265 0.820 1.000 0.765 CB 2.130 18 residues pruned to eliminate duplicates Z: 78 84.897 2.453 0.967 0.690 0.948 0.753 CB 1.777 78 residues pruned to eliminate duplicates Z: 80 82.740 2.431 0.990 0.685 0.949 0.759 CB 1.710 80 residues pruned to eliminate duplicates Z: 6 3.886 1.743 0.531 0.458 0.600 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 79 86.054 2.458 0.986 0.707 0.936 0.756 CB 1.767 79 residues pruned to eliminate duplicates Z: 61 80.458 2.489 1.107 0.681 0.933 0.650 CB 1.798 61 residues pruned to eliminate duplicates Z: 6 12.091 2.055 0.701 0.471 1.000 0.400 CB 1.594 6 residues pruned to eliminate duplicates Z: 80 87.410 2.440 0.999 0.703 0.949 0.772 CB 1.765 80 residues pruned to eliminate duplicates Z: 80 85.544 2.438 0.938 0.701 0.949 0.772 CB 1.787 80 residues pruned to eliminate duplicates Z: 80 78.448 2.400 0.904 0.668 0.962 0.696 CB 1.719 80 residues pruned to eliminate duplicates Z: 62 76.947 2.471 1.052 0.680 0.918 0.672 CB 1.793 62 residues pruned to eliminate duplicates Z: 80 83.265 2.439 0.944 0.694 0.937 0.722 CB 1.766 80 residues pruned to eliminate duplicates Z: 80 85.239 2.431 1.010 0.692 0.937 0.696 CB 1.757 80 residues pruned to eliminate duplicates Z: 79 83.310 2.454 0.945 0.704 0.936 0.731 CB 1.754 79 residues pruned to eliminate duplicates Z: 30 37.599 2.430 0.938 0.617 0.862 0.621 CB 1.540 30 residues pruned to eliminate duplicates Z: 6 9.526 1.798 1.588 0.296 0.800 0.600 CA 1.437 6 residues pruned to eliminate duplicates Z: 80 86.127 2.433 0.939 0.702 0.949 0.734 CB 1.800 80 residues pruned to eliminate duplicates Z: 46 68.162 2.514 1.082 0.682 0.933 0.622 CB 1.759 17 residues pruned to eliminate duplicates Z: 13 23.472 2.090 0.731 0.818 0.917 0.583 CA 1.550 13 residues pruned to eliminate duplicates Z: 80 86.973 2.436 1.003 0.696 0.962 0.722 CB 1.743 80 residues pruned to eliminate duplicates Z: 80 86.427 2.436 1.010 0.709 0.937 0.747 CB 1.754 46 residues pruned to eliminate duplicates Z: 13 34.266 2.279 0.994 0.808 1.000 0.750 CB 1.664 13 residues pruned to eliminate duplicates Z: 12 35.582 2.346 0.992 0.858 1.000 0.818 CB 1.691 12 residues pruned to eliminate duplicates Z: 80 85.650 2.426 1.010 0.692 0.949 0.747 CB 1.747 80 residues pruned to eliminate duplicates Z: 80 86.998 2.443 0.963 0.702 0.949 0.772 CB 1.788 80 residues pruned to eliminate duplicates Z: 80 84.265 2.417 1.016 0.683 0.949 0.759 CB 1.734 80 residues pruned to eliminate duplicates Z: 81 85.376 2.414 1.050 0.685 0.950 0.725 CB 1.713 81 residues pruned to eliminate duplicates Z: 18 36.850 2.409 1.029 0.760 0.882 0.706 CB 1.644 18 residues pruned to eliminate duplicates Z: 80 80.673 2.443 0.873 0.694 0.937 0.747 CB 1.773 80 residues pruned to eliminate duplicates Z: 79 83.597 2.463 0.890 0.704 0.949 0.718 CB 1.779 79 residues pruned to eliminate duplicates Z: 79 83.050 2.459 0.894 0.702 0.949 0.769 CB 1.770 79 residues pruned to eliminate duplicates Z: 80 83.725 2.451 0.937 0.699 0.937 0.734 CB 1.767 80 residues pruned to eliminate duplicates Z: 80 81.730 2.447 0.897 0.692 0.937 0.747 CB 1.773 80 residues pruned to eliminate duplicates Z: 80 81.946 2.440 0.963 0.690 0.937 0.684 CB 1.728 80 residues pruned to eliminate duplicates Z: 80 86.364 2.443 0.978 0.703 0.949 0.747 CB 1.761 80 residues pruned to eliminate duplicates Z: 78 84.469 2.468 0.907 0.701 0.961 0.766 CB 1.772 78 residues pruned to eliminate duplicates Z: 80 82.053 2.444 0.908 0.695 0.949 0.696 CB 1.746 80 residues pruned to eliminate duplicates Z: 80 87.356 2.439 1.014 0.700 0.937 0.734 CB 1.779 80 residues pruned to eliminate duplicates Z: 20 28.430 2.253 0.827 0.762 0.895 0.737 CB 1.403 20 residues pruned to eliminate duplicates Z: 80 84.444 2.440 0.922 0.696 0.962 0.696 CB 1.760 80 residues pruned to eliminate duplicates Z: 79 82.772 2.459 0.913 0.695 0.936 0.756 CB 1.781 79 residues pruned to eliminate duplicates Z: 79 77.828 2.452 0.890 0.694 0.910 0.756 CB 1.750 79 residues pruned to eliminate duplicates Z: 80 85.590 2.437 0.988 0.696 0.937 0.658 CB 1.775 80 residues pruned to eliminate duplicates Z: 79 81.572 2.459 0.878 0.697 0.949 0.718 CB 1.761 79 residues pruned to eliminate duplicates Z: 80 84.846 2.442 0.932 0.701 0.949 0.772 CB 1.775 80 residues pruned to eliminate duplicates Z: 80 79.631 2.451 0.839 0.692 0.937 0.772 CB 1.780 80 residues pruned to eliminate duplicates Z: 80 83.013 2.445 0.863 0.711 0.949 0.734 CB 1.783 80 residues pruned to eliminate duplicates Z: 80 82.995 2.443 0.927 0.703 0.937 0.747 CB 1.760 80 residues pruned to eliminate duplicates Z: 80 77.247 2.440 0.765 0.699 0.937 0.747 CB 1.797 80 residues pruned to eliminate duplicates Z: 62 72.320 2.461 0.908 0.666 0.951 0.656 CB 1.779 62 residues pruned to eliminate duplicates Z: 80 81.209 2.438 0.885 0.693 0.937 0.810 CB 1.779 80 residues pruned to eliminate duplicates Z: 80 80.906 2.434 0.870 0.695 0.949 0.772 CB 1.762 80 residues pruned to eliminate duplicates Z: 61 73.715 2.485 0.985 0.680 0.917 0.683 CB 1.784 61 residues pruned to eliminate duplicates Z: 78 75.913 2.413 0.901 0.666 0.935 0.727 CB 1.730 78 residues pruned to eliminate duplicates Z: 80 82.476 2.441 0.878 0.708 0.937 0.747 CB 1.789 80 residues pruned to eliminate duplicates Z: 79 86.384 2.463 0.953 0.706 0.936 0.769 CB 1.800 79 residues pruned to eliminate duplicates Z: 78 87.759 2.453 0.978 0.692 0.974 0.675 CB 1.776 78 residues pruned to eliminate duplicates Z: 80 81.617 2.441 0.900 0.688 0.949 0.785 CB 1.755 80 residues pruned to eliminate duplicates Z: 79 84.096 2.461 0.925 0.702 0.936 0.808 CB 1.787 79 residues pruned to eliminate duplicates Z: 78 79.920 2.435 0.882 0.675 0.974 0.740 CB 1.736 78 residues pruned to eliminate duplicates Z: 79 79.878 2.463 0.880 0.698 0.923 0.731 CB 1.766 79 residues pruned to eliminate duplicates Z: 79 78.095 2.438 0.828 0.689 0.962 0.731 CB 1.735 79 residues pruned to eliminate duplicates Z: 80 82.479 2.431 0.884 0.692 0.975 0.722 CB 1.744 80 residues pruned to eliminate duplicates Z: 80 80.219 2.442 0.872 0.701 0.937 0.785 CB 1.754 80 residues pruned to eliminate duplicates Z: 80 83.883 2.438 0.900 0.683 0.975 0.797 CB 1.768 80 residues pruned to eliminate duplicates Z: 80 85.102 2.442 0.895 0.702 0.962 0.722 CB 1.790 80 residues pruned to eliminate duplicates Z: 80 83.318 2.431 0.952 0.688 0.949 0.696 CB 1.751 80 residues pruned to eliminate duplicates Z: 80 87.784 2.439 1.001 0.706 0.949 0.684 CB 1.766 80 residues pruned to eliminate duplicates Z: 80 78.518 2.429 0.810 0.677 0.962 0.772 CB 1.775 80 residues pruned to eliminate duplicates Z: 79 84.925 2.465 0.965 0.704 0.936 0.821 CB 1.761 79 residues pruned to eliminate duplicates Z: 80 81.661 2.438 0.883 0.695 0.949 0.747 CB 1.764 80 residues pruned to eliminate duplicates Z: 62 75.528 2.472 0.963 0.676 0.934 0.705 CB 1.813 62 residues pruned to eliminate duplicates Z: 61 79.623 2.496 0.963 0.686 0.967 0.717 CB 1.830 61 residues pruned to eliminate duplicates Z: 80 73.917 2.446 0.832 0.666 0.911 0.785 CB 1.747 46 residues pruned to eliminate duplicates Z: 17 50.710 2.379 1.153 0.866 0.938 0.562 CA 1.933 7 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 73 B: 4 C: 78 CC for partial structure against native data = 43.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.643, Connect. = 0.800 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.820 for dens.mod. cycle 2 = 0.300, Contrast = 0.871, Connect. = 0.846 for dens.mod. cycle 3 = 0.300, Contrast = 0.879, Connect. = 0.848 for dens.mod. cycle 4 = 0.300, Contrast = 0.890, Connect. = 0.850 for dens.mod. cycle 5 = 0.300, Contrast = 0.890, Connect. = 0.851 for dens.mod. cycle 6 = 0.300, Contrast = 0.894, Connect. = 0.852 for dens.mod. cycle 7 = 0.300, Contrast = 0.893, Connect. = 0.853 for dens.mod. cycle 8 = 0.300, Contrast = 0.895, Connect. = 0.853 for dens.mod. cycle 9 = 0.300, Contrast = 0.893, Connect. = 0.854 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1109 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 218 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 53.782 2.431 0.992 0.884 1.000 0.812 CB 2.006 B: 16 60.280 2.605 1.042 0.885 1.000 0.800 CA 2.113 C: 17 52.442 2.406 1.072 0.913 0.938 0.812 CA 1.985 18 residues pruned to eliminate duplicates D: 17 59.070 2.420 1.297 0.935 0.938 0.938 CB 1.974 16 residues pruned to eliminate duplicates E: 18 54.192 2.275 1.162 0.933 1.000 0.765 CA 1.864 18 residues pruned to eliminate duplicates F: 18 38.871 2.488 0.681 0.856 0.941 0.882 CB 1.767 G: 16 59.654 2.495 1.079 0.922 1.000 1.000 CA 2.089 16 residues pruned to eliminate duplicates H: 17 61.130 2.417 1.489 0.894 0.938 0.562 CB 1.944 17 residues pruned to eliminate duplicates I: 17 61.292 2.418 1.468 0.940 0.938 0.625 CB 1.903 17 residues pruned to eliminate duplicates J: 17 46.967 2.408 0.776 0.912 1.000 0.938 CA 1.945 17 residues pruned to eliminate duplicates K: 13 21.223 2.305 0.737 0.788 0.917 0.667 CB 1.295 L: 16 29.794 2.289 0.424 0.900 1.000 1.000 CB 1.686 M: 11 29.441 2.460 0.569 0.918 1.000 1.000 CB 1.701 N: 17 56.962 2.369 1.143 0.923 1.000 0.938 CA 1.971 16 residues pruned to eliminate duplicates O: 18 46.357 2.514 0.906 0.818 0.941 0.706 CB 1.892 18 residues pruned to eliminate duplicates P: 16 64.239 2.577 1.340 0.920 0.933 0.867 CA 2.075 17 residues pruned to eliminate duplicates Q: 77 88.444 2.427 1.122 0.674 0.934 0.750 CB 1.795 47 residues pruned to eliminate duplicates R: 17 47.850 2.517 0.819 0.895 1.000 0.750 CA 1.872 17 residues pruned to eliminate duplicates S: 17 58.915 2.377 1.150 0.943 1.000 1.000 CA 1.997 17 residues pruned to eliminate duplicates T: 63 75.910 2.414 1.040 0.672 0.935 0.661 CB 1.785 63 residues pruned to eliminate duplicates U: 17 56.997 2.352 1.108 0.917 1.000 0.750 CB 2.029 17 residues pruned to eliminate duplicates V: 11 37.233 2.321 1.014 0.877 1.000 0.800 CB 1.829 11 residues pruned to eliminate duplicates W: 18 37.617 2.495 0.543 0.848 0.941 0.882 CA 1.869 18 residues pruned to eliminate duplicates X: 8 21.687 2.295 0.469 0.880 1.000 0.571 CB 1.761 Y: 16 33.276 2.286 0.630 0.899 1.000 1.000 CB 1.648 16 residues pruned to eliminate duplicates Z: 16 37.213 2.420 0.590 0.904 0.933 0.933 CA 1.906 16 residues pruned to eliminate duplicates Z: 18 27.298 2.194 0.697 0.868 0.882 0.706 CB 1.474 18 residues pruned to eliminate duplicates Z: 10 31.272 2.416 0.829 0.897 1.000 1.000 CB 1.689 10 residues pruned to eliminate duplicates Z: 17 27.813 2.253 0.564 0.841 0.938 0.812 CB 1.570 17 residues pruned to eliminate duplicates Z: 15 30.694 2.332 0.530 0.937 1.000 1.000 CB 1.600 15 residues pruned to eliminate duplicates Z: 16 24.543 2.290 0.143 0.900 1.000 1.000 CB 1.730 16 residues pruned to eliminate duplicates Z: 16 60.578 2.536 1.097 0.910 1.000 0.600 CA 2.087 17 residues pruned to eliminate duplicates Z: 80 80.926 2.409 0.877 0.702 0.937 0.772 CB 1.789 51 residues pruned to eliminate duplicates Z: 43 62.809 2.389 0.973 0.642 0.952 0.690 CB 1.890 43 residues pruned to eliminate duplicates Z: 11 27.938 2.417 0.714 0.892 0.900 0.900 CB 1.703 12 residues pruned to eliminate duplicates Z: 17 55.993 2.404 1.126 0.892 1.000 0.688 CB 1.966 17 residues pruned to eliminate duplicates Z: 11 28.231 2.247 0.601 0.894 1.000 0.900 CA 1.780 11 residues pruned to eliminate duplicates Z: 16 58.221 2.536 1.044 0.917 1.000 0.733 CA 2.046 16 residues pruned to eliminate duplicates Z: 16 39.274 2.308 0.884 0.901 1.000 0.867 CB 1.664 16 residues pruned to eliminate duplicates Z: 14 22.727 2.113 0.783 0.810 0.923 0.769 CB 1.383 15 residues pruned to eliminate duplicates Z: 17 58.164 2.419 1.229 0.876 1.000 0.812 CB 1.961 17 residues pruned to eliminate duplicates Z: 80 83.709 2.412 0.910 0.691 0.962 0.709 CB 1.783 79 residues pruned to eliminate duplicates Z: 13 25.839 2.325 0.729 0.804 1.000 0.750 CB 1.424 13 residues pruned to eliminate duplicates Z: 12 23.655 2.222 0.695 0.897 0.909 0.727 CB 1.491 12 residues pruned to eliminate duplicates Z: 16 26.525 2.237 0.302 0.893 1.000 1.000 CB 1.688 16 residues pruned to eliminate duplicates Z: 12 27.440 2.292 0.860 0.875 0.909 0.818 CB 1.553 12 residues pruned to eliminate duplicates Z: 17 44.015 2.384 0.913 0.872 0.938 0.875 CB 1.875 17 residues pruned to eliminate duplicates Z: 16 32.709 2.308 0.508 0.907 1.000 1.000 CB 1.724 16 residues pruned to eliminate duplicates Z: 80 85.291 2.413 0.931 0.701 0.962 0.722 CB 1.782 80 residues pruned to eliminate duplicates Z: 12 30.407 2.165 0.974 0.887 1.000 0.636 CB 1.547 12 residues pruned to eliminate duplicates Z: 17 49.737 2.424 0.919 0.882 1.000 0.938 CA 1.934 17 residues pruned to eliminate duplicates Z: 17 24.793 2.159 0.218 0.905 1.000 0.875 CB 1.677 17 residues pruned to eliminate duplicates Z: 16 47.097 2.578 0.798 0.899 1.000 0.867 CB 1.875 16 residues pruned to eliminate duplicates Z: 16 49.703 2.468 0.849 0.911 1.000 0.933 CA 1.993 16 residues pruned to eliminate duplicates Z: 19 31.401 2.253 0.844 0.716 0.944 0.667 CB 1.551 18 residues pruned to eliminate duplicates Z: 16 52.981 2.539 0.872 0.897 1.000 0.800 CA 2.061 16 residues pruned to eliminate duplicates Z: 80 80.371 2.413 0.856 0.697 0.962 0.785 CB 1.753 80 residues pruned to eliminate duplicates Z: 16 54.064 2.485 1.013 0.922 1.000 0.800 CA 1.963 16 residues pruned to eliminate duplicates Z: 11 28.795 2.240 0.999 0.792 1.000 0.600 CB 1.573 11 residues pruned to eliminate duplicates Z: 18 52.412 2.302 1.311 0.898 0.941 0.824 CB 1.816 18 residues pruned to eliminate duplicates Z: 17 42.303 2.509 0.639 0.889 1.000 0.938 CB 1.852 17 residues pruned to eliminate duplicates Z: 17 46.357 2.413 0.826 0.871 1.000 0.750 CA 1.918 17 residues pruned to eliminate duplicates Z: 62 74.226 2.438 0.979 0.683 0.934 0.639 CB 1.782 62 residues pruned to eliminate duplicates Z: 17 40.905 2.342 0.881 0.849 0.938 0.625 CB 1.835 17 residues pruned to eliminate duplicates Z: 28 44.291 2.441 0.934 0.686 0.926 0.704 CB 1.643 29 residues pruned to eliminate duplicates Z: 77 82.253 2.429 1.062 0.685 0.895 0.711 CB 1.776 77 residues pruned to eliminate duplicates Z: 17 49.198 2.364 1.095 0.922 0.938 0.875 CA 1.863 17 residues pruned to eliminate duplicates Z: 17 53.915 2.419 1.085 0.891 1.000 0.875 CA 1.921 17 residues pruned to eliminate duplicates Z: 17 51.043 2.404 1.045 0.907 0.938 0.812 CA 1.968 17 residues pruned to eliminate duplicates Z: 62 75.825 2.425 0.990 0.666 0.934 0.656 CB 1.847 62 residues pruned to eliminate duplicates Z: 13 31.567 2.198 0.982 0.896 0.917 0.667 CA 1.635 12 residues pruned to eliminate duplicates Z: 80 80.980 2.405 0.872 0.686 0.962 0.734 CB 1.773 80 residues pruned to eliminate duplicates Z: 11 31.538 2.142 1.130 0.840 1.000 0.600 CB 1.631 11 residues pruned to eliminate duplicates Z: 16 32.386 2.261 0.628 0.898 1.000 1.000 CB 1.624 16 residues pruned to eliminate duplicates Z: 61 87.716 2.479 1.078 0.725 0.950 0.733 CB 1.890 62 residues pruned to eliminate duplicates Z: 18 33.736 2.355 0.958 0.731 0.941 0.706 CB 1.532 18 residues pruned to eliminate duplicates Z: 80 74.482 2.393 0.781 0.685 0.937 0.747 CB 1.771 80 residues pruned to eliminate duplicates Z: 18 29.133 2.336 0.899 0.763 0.882 0.765 CB 1.429 18 residues pruned to eliminate duplicates Z: 13 26.134 2.232 0.822 0.836 0.917 0.833 CB 1.515 13 residues pruned to eliminate duplicates Z: 17 45.139 2.326 0.888 0.928 0.938 0.688 CB 1.918 17 residues pruned to eliminate duplicates Z: 46 55.212 2.408 0.920 0.649 0.889 0.556 CB 1.742 46 residues pruned to eliminate duplicates Z: 12 32.148 2.357 0.914 0.831 1.000 0.818 CB 1.615 12 residues pruned to eliminate duplicates Z: 18 40.189 2.414 0.674 0.874 1.000 0.824 CA 1.756 18 residues pruned to eliminate duplicates Z: 11 28.758 2.214 0.858 0.883 1.000 0.900 CB 1.598 11 residues pruned to eliminate duplicates Z: 19 35.717 2.287 1.007 0.699 1.000 0.722 CB 1.530 19 residues pruned to eliminate duplicates Z: 42 70.716 2.464 1.037 0.706 0.951 0.732 CB 1.917 42 residues pruned to eliminate duplicates Z: 17 45.339 2.452 0.905 0.871 1.000 0.750 CB 1.770 18 residues pruned to eliminate duplicates Z: 62 78.559 2.442 0.963 0.678 0.951 0.738 CB 1.874 62 residues pruned to eliminate duplicates Z: 49 68.566 2.446 0.948 0.704 0.917 0.708 CB 1.882 49 residues pruned to eliminate duplicates Z: 63 67.803 2.400 0.861 0.684 0.935 0.742 CB 1.740 63 residues pruned to eliminate duplicates Z: 80 84.073 2.421 0.843 0.702 0.975 0.722 CB 1.810 80 residues pruned to eliminate duplicates Z: 13 25.276 2.335 0.625 0.809 1.000 0.917 CB 1.469 13 residues pruned to eliminate duplicates Z: 9 22.572 2.119 0.809 0.844 0.875 0.750 N 1.770 9 residues pruned to eliminate duplicates Z: 12 21.884 2.057 0.938 0.798 0.909 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 17 46.866 2.396 1.047 0.840 0.938 0.625 CB 1.901 17 residues pruned to eliminate duplicates Z: 18 39.196 2.481 0.609 0.853 0.941 0.824 CA 1.870 18 residues pruned to eliminate duplicates Z: 79 81.232 2.414 0.926 0.713 0.936 0.718 CB 1.743 79 residues pruned to eliminate duplicates Z: 12 30.091 2.249 1.009 0.876 0.909 0.818 CB 1.604 12 residues pruned to eliminate duplicates Z: 16 52.040 2.548 1.010 0.907 0.933 0.667 CA 1.998 16 residues pruned to eliminate duplicates Z: 61 82.544 2.484 0.988 0.705 0.950 0.700 CB 1.885 61 residues pruned to eliminate duplicates Z: 13 24.557 2.185 0.942 0.783 0.833 0.417 CB 1.562 13 residues pruned to eliminate duplicates Z: 61 89.144 2.473 1.029 0.726 0.983 0.717 CB 1.902 61 residues pruned to eliminate duplicates Z: 6 7.157 1.888 0.960 0.453 0.800 0.600 CB 1.135 6 residues pruned to eliminate duplicates Z: 17 35.147 2.254 0.929 0.864 0.938 0.688 CB 1.581 17 residues pruned to eliminate duplicates Z: 60 80.374 2.493 0.988 0.700 0.949 0.593 CB 1.855 60 residues pruned to eliminate duplicates Z: 17 31.724 2.273 0.806 0.849 0.938 0.875 CB 1.528 17 residues pruned to eliminate duplicates Z: 16 36.507 2.290 1.124 0.761 1.000 0.533 CB 1.537 16 residues pruned to eliminate duplicates Z: 13 28.121 2.323 0.960 0.823 0.917 0.833 CB 1.470 13 residues pruned to eliminate duplicates Z: 15 40.174 2.337 1.105 0.824 0.929 0.857 CA 1.776 15 residues pruned to eliminate duplicates Z: 12 21.826 2.070 0.595 0.847 1.000 1.000 CB 1.479 12 residues pruned to eliminate duplicates Z: 17 31.163 2.449 0.242 0.895 1.000 0.875 CA 1.836 17 residues pruned to eliminate duplicates Z: 13 30.143 2.263 0.981 0.877 0.917 0.750 CB 1.538 13 residues pruned to eliminate duplicates Z: 13 27.711 2.251 1.123 0.864 0.917 0.750 CB 1.338 13 residues pruned to eliminate duplicates Z: 16 31.413 2.242 1.050 0.849 0.933 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 13 25.152 2.195 0.405 0.883 1.000 0.667 CA 1.702 13 residues pruned to eliminate duplicates Z: 39 48.870 2.362 0.812 0.678 0.895 0.684 CB 1.758 39 residues pruned to eliminate duplicates Z: 13 30.264 2.263 0.884 0.893 1.000 0.750 CB 1.471 14 residues pruned to eliminate duplicates Z: 80 84.377 2.405 0.927 0.710 0.962 0.722 CB 1.760 80 residues pruned to eliminate duplicates Z: 61 81.495 2.464 0.986 0.701 0.950 0.700 CB 1.884 61 residues pruned to eliminate duplicates Z: 61 88.062 2.481 0.963 0.712 1.000 0.783 CB 1.926 61 residues pruned to eliminate duplicates Z: 63 76.141 2.411 0.999 0.681 0.935 0.677 CB 1.816 63 residues pruned to eliminate duplicates Z: 17 54.075 2.504 1.025 0.899 1.000 0.938 CB 1.906 17 residues pruned to eliminate duplicates Z: 41 37.677 2.160 0.675 0.629 0.900 0.775 CB 1.620 41 residues pruned to eliminate duplicates Z: 17 47.061 2.527 0.782 0.910 1.000 0.938 CB 1.853 18 residues pruned to eliminate duplicates Z: 80 82.429 2.409 0.951 0.692 0.949 0.671 CB 1.744 80 residues pruned to eliminate duplicates Z: 14 24.517 2.097 0.903 0.890 0.923 0.692 CB 1.328 14 residues pruned to eliminate duplicates Z: 17 36.872 2.215 0.843 0.899 1.000 0.938 CB 1.614 17 residues pruned to eliminate duplicates Z: 29 38.435 2.352 0.852 0.659 0.929 0.607 CB 1.548 29 residues pruned to eliminate duplicates Z: 16 55.335 2.531 0.946 0.909 1.000 0.800 CA 2.060 16 residues pruned to eliminate duplicates Z: 14 29.500 2.367 0.779 0.682 0.923 0.846 CA 1.781 11 residues pruned to eliminate duplicates Z: 10 7.497 1.743 0.687 0.341 0.778 0.444 CB 1.299 10 residues pruned to eliminate duplicates Z: 17 47.553 2.380 0.883 0.893 1.000 0.812 CB 1.904 17 residues pruned to eliminate duplicates Z: 61 86.735 2.462 1.141 0.705 0.933 0.700 CB 1.888 62 residues pruned to eliminate duplicates Z: 13 23.462 2.286 0.522 0.593 1.000 0.667 CB 1.779 13 residues pruned to eliminate duplicates Z: 16 32.125 2.316 0.526 0.902 1.000 1.000 CB 1.675 16 residues pruned to eliminate duplicates Z: 6 4.266 1.665 0.781 0.807 0.800 0.600 CB 0.615 Z: 41 77.791 2.465 1.194 0.720 0.950 0.775 CB 1.963 41 residues pruned to eliminate duplicates Z: 48 52.880 2.249 0.713 0.683 0.979 0.809 CB 1.729 48 residues pruned to eliminate duplicates Z: 61 75.788 2.475 0.942 0.689 0.950 0.667 CB 1.802 61 residues pruned to eliminate duplicates Z: 60 81.239 2.487 0.866 0.714 1.000 0.797 CB 1.877 60 residues pruned to eliminate duplicates Z: 79 76.008 2.422 0.804 0.695 0.936 0.782 CB 1.761 79 residues pruned to eliminate duplicates Z: 16 57.627 2.463 1.105 0.902 1.000 0.733 CB 2.047 16 residues pruned to eliminate duplicates Z: 14 17.252 1.974 0.587 0.764 0.923 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 34.925 2.201 1.058 0.791 1.000 0.909 CA 1.800 12 residues pruned to eliminate duplicates Z: 12 17.513 2.051 0.913 0.794 0.727 0.636 CB 1.430 12 residues pruned to eliminate duplicates Z: 61 83.727 2.456 0.966 0.692 0.967 0.717 CB 1.943 61 residues pruned to eliminate duplicates Z: 80 77.811 2.415 0.844 0.694 0.924 0.747 CB 1.782 80 residues pruned to eliminate duplicates Z: 8 7.576 1.706 0.880 0.459 0.857 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 13 21.627 2.240 0.703 0.818 1.000 0.750 CB 1.242 13 residues pruned to eliminate duplicates Z: 8 3.809 1.576 0.141 0.356 0.714 0.571 N 1.309 Z: 79 74.349 2.404 0.892 0.644 0.949 0.679 CB 1.705 44 residues pruned to eliminate duplicates Z: 33 41.975 2.433 0.751 0.619 0.844 0.625 CB 1.845 33 residues pruned to eliminate duplicates Z: 16 44.720 2.209 1.049 0.954 1.000 0.867 CB 1.754 16 residues pruned to eliminate duplicates Z: 16 20.717 2.201 0.637 0.551 0.800 0.733 CA 1.766 16 residues pruned to eliminate duplicates Z: 14 27.170 2.023 1.035 0.880 0.923 0.692 CB 1.437 14 residues pruned to eliminate duplicates Z: 16 73.606 2.551 1.474 0.928 1.000 0.600 CA 2.108 16 residues pruned to eliminate duplicates Z: 6 4.152 1.587 0.869 0.776 1.000 0.800 CB 0.491 Z: 16 44.167 2.231 1.089 0.932 1.000 0.733 CB 1.709 16 residues pruned to eliminate duplicates Z: 78 64.993 2.321 0.790 0.649 0.935 0.701 CB 1.659 78 residues pruned to eliminate duplicates Z: 62 81.894 2.449 1.082 0.696 0.934 0.689 CB 1.840 62 residues pruned to eliminate duplicates Z: 17 41.787 2.405 0.702 0.920 1.000 0.750 CB 1.797 19 residues pruned to eliminate duplicates 7 1.992 1.355 0.235 0.376 0.667 0.500 O 0.831 ? Z: 18 34.704 2.284 0.862 0.697 0.941 0.824 CB 1.758 18 residues pruned to eliminate duplicates Z: 61 74.058 2.481 0.876 0.696 0.933 0.733 CB 1.840 61 residues pruned to eliminate duplicates Z: 18 39.485 2.428 0.709 0.842 0.941 0.765 CA 1.827 18 residues pruned to eliminate duplicates Z: 79 72.342 2.371 0.859 0.665 0.923 0.692 CB 1.728 79 residues pruned to eliminate duplicates Z: 44 56.112 2.346 0.853 0.659 0.953 0.674 CB 1.781 44 residues pruned to eliminate duplicates Z: 14 19.340 2.031 0.508 0.670 0.846 0.769 CA 1.770 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 24.817 2.373 0.603 0.893 1.000 0.700 CB 1.481 11 residues pruned to eliminate duplicates Z: 78 86.626 2.448 0.956 0.690 0.961 0.753 CB 1.803 18 residues pruned to eliminate duplicates Z: 13 20.631 2.175 0.606 0.746 1.000 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 78 86.718 2.459 0.952 0.690 0.935 0.714 CB 1.851 78 residues pruned to eliminate duplicates Z: 18 30.109 2.492 0.321 0.814 0.882 0.824 CB 1.913 18 residues pruned to eliminate duplicates Z: 62 74.640 2.452 0.797 0.688 0.951 0.754 CB 1.919 62 residues pruned to eliminate duplicates Z: 36 53.157 2.421 1.008 0.669 0.914 0.771 CB 1.730 36 residues pruned to eliminate duplicates Z: 62 78.189 2.447 0.989 0.667 0.967 0.721 CB 1.823 62 residues pruned to eliminate duplicates Z: 20 40.627 2.439 0.698 0.756 0.947 0.737 CB 1.892 20 residues pruned to eliminate duplicates Z: 61 84.717 2.481 1.016 0.680 0.950 0.700 CB 1.950 61 residues pruned to eliminate duplicates Z: 21 34.252 2.376 0.655 0.722 0.900 0.700 CB 1.771 21 residues pruned to eliminate duplicates Z: 59 85.381 2.507 0.996 0.714 0.948 0.793 CB 1.945 59 residues pruned to eliminate duplicates Z: 61 86.767 2.497 0.988 0.690 0.983 0.767 CB 1.930 61 residues pruned to eliminate duplicates Z: 60 83.252 2.493 0.970 0.699 0.983 0.797 CB 1.873 60 residues pruned to eliminate duplicates Z: 77 84.197 2.464 0.923 0.699 0.947 0.724 CB 1.795 77 residues pruned to eliminate duplicates Z: 20 42.282 2.449 0.768 0.740 0.947 0.737 CB 1.907 20 residues pruned to eliminate duplicates Z: 61 74.965 2.475 0.887 0.696 0.900 0.767 CB 1.925 61 residues pruned to eliminate duplicates Z: 21 39.839 2.327 0.979 0.672 0.900 0.800 CA 1.835 21 residues pruned to eliminate duplicates Z: 61 85.041 2.476 1.010 0.719 0.950 0.683 CB 1.904 61 residues pruned to eliminate duplicates Z: 61 86.547 2.496 1.017 0.705 0.967 0.717 CB 1.905 61 residues pruned to eliminate duplicates Z: 20 43.419 2.411 0.956 0.699 0.947 0.737 CB 1.858 20 residues pruned to eliminate duplicates Z: 62 83.190 2.460 1.047 0.707 0.934 0.738 CB 1.876 62 residues pruned to eliminate duplicates Z: 61 88.919 2.494 1.037 0.697 0.983 0.733 CB 1.920 61 residues pruned to eliminate duplicates Z: 62 80.870 2.463 0.941 0.704 0.967 0.754 CB 1.860 62 residues pruned to eliminate duplicates Z: 41 72.889 2.468 1.032 0.657 1.000 0.775 CB 1.987 41 residues pruned to eliminate duplicates Z: 39 78.234 2.552 1.035 0.713 0.974 0.763 CB 2.069 39 residues pruned to eliminate duplicates Z: 81 83.515 2.424 0.953 0.684 0.938 0.713 CB 1.777 61 residues pruned to eliminate duplicates Z: 13 33.121 2.272 0.878 0.744 1.000 0.833 CB 1.802 13 residues pruned to eliminate duplicates Z: 42 71.109 2.462 0.957 0.702 0.976 0.683 CB 1.965 42 residues pruned to eliminate duplicates Z: 62 80.673 2.465 0.956 0.694 0.951 0.689 CB 1.887 62 residues pruned to eliminate duplicates Z: 41 67.600 2.478 0.969 0.664 0.950 0.725 CB 1.981 41 residues pruned to eliminate duplicates Z: 41 81.541 2.502 1.120 0.706 1.000 0.725 CB 2.015 41 residues pruned to eliminate duplicates Z: 57 78.289 2.476 0.985 0.675 0.982 0.714 CB 1.844 57 residues pruned to eliminate duplicates Z: 43 67.477 2.432 1.062 0.685 0.929 0.667 CB 1.887 43 residues pruned to eliminate duplicates Z: 42 72.487 2.464 1.013 0.696 0.976 0.756 CB 1.956 42 residues pruned to eliminate duplicates Z: 36 71.726 2.536 1.097 0.691 0.971 0.714 CB 1.971 36 residues pruned to eliminate duplicates Z: 61 81.352 2.472 0.980 0.678 0.967 0.783 CB 1.884 61 residues pruned to eliminate duplicates Z: 40 77.933 2.533 1.092 0.729 0.949 0.821 CB 2.020 40 residues pruned to eliminate duplicates Z: 42 66.708 2.433 1.100 0.650 0.951 0.659 CB 1.863 42 residues pruned to eliminate duplicates Z: 60 82.918 2.489 0.956 0.719 0.949 0.763 CB 1.916 60 residues pruned to eliminate duplicates Z: 41 81.508 2.520 1.122 0.723 0.975 0.800 CB 2.022 41 residues pruned to eliminate duplicates Z: 41 78.096 2.509 1.031 0.708 1.000 0.850 CB 2.005 41 residues pruned to eliminate duplicates Z: 61 81.231 2.432 1.061 0.694 0.983 0.717 CB 1.783 61 residues pruned to eliminate duplicates Z: 17 61.880 2.423 1.429 0.911 0.938 0.688 CB 1.987 17 residues pruned to eliminate duplicates Z: 43 63.222 2.402 1.062 0.634 0.952 0.667 CB 1.823 43 residues pruned to eliminate duplicates Z: 61 85.997 2.478 1.017 0.707 0.967 0.700 CB 1.903 61 residues pruned to eliminate duplicates Z: 63 85.306 2.406 1.155 0.679 0.935 0.694 CB 1.895 63 residues pruned to eliminate duplicates Z: 44 65.727 2.397 0.992 0.687 0.977 0.651 CB 1.811 44 residues pruned to eliminate duplicates Z: 63 81.683 2.436 1.065 0.681 0.952 0.742 CB 1.835 63 residues pruned to eliminate duplicates Z: 61 83.559 2.456 1.021 0.701 0.950 0.667 CB 1.905 61 residues pruned to eliminate duplicates Z: 62 84.211 2.455 1.042 0.693 0.967 0.689 CB 1.864 62 residues pruned to eliminate duplicates Z: 62 77.189 2.415 1.051 0.674 0.918 0.689 CB 1.851 62 residues pruned to eliminate duplicates Z: 37 67.245 2.493 1.099 0.681 0.944 0.639 CB 1.921 37 residues pruned to eliminate duplicates Z: 62 81.393 2.437 1.053 0.661 0.967 0.689 CB 1.855 62 residues pruned to eliminate duplicates Z: 61 80.018 2.447 1.004 0.694 0.950 0.767 CB 1.856 61 residues pruned to eliminate duplicates Z: 43 62.768 2.400 1.066 0.659 0.929 0.643 CB 1.815 43 residues pruned to eliminate duplicates Z: 55 82.828 2.492 1.006 0.701 0.963 0.741 CB 1.949 55 residues pruned to eliminate duplicates Z: 54 65.329 2.311 1.038 0.667 0.925 0.660 CB 1.766 54 residues pruned to eliminate duplicates Z: 22 27.742 2.172 0.936 0.621 0.905 0.714 CB 1.419 22 residues pruned to eliminate duplicates Z: 6 6.558 1.643 0.417 0.421 1.000 1.000 N 1.368 6 residues pruned to eliminate duplicates Z: 18 39.685 2.408 1.068 0.708 1.000 0.706 CB 1.601 18 residues pruned to eliminate duplicates Z: 20 37.403 2.285 1.068 0.648 1.000 0.684 CB 1.583 20 residues pruned to eliminate duplicates Z: 16 33.956 2.218 1.173 0.708 1.000 0.533 CB 1.506 17 residues pruned to eliminate duplicates Z: 15 25.192 2.167 0.808 0.732 0.929 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 21 27.413 2.178 0.985 0.602 0.850 0.600 CB 1.513 21 residues pruned to eliminate duplicates Z: 19 35.973 2.323 1.016 0.687 0.944 0.722 CB 1.614 18 residues pruned to eliminate duplicates Z: 13 27.396 2.287 0.936 0.828 1.000 0.583 CB 1.344 14 residues pruned to eliminate duplicates Z: 14 21.942 2.133 0.741 0.877 1.000 0.923 CB 1.190 14 residues pruned to eliminate duplicates Z: 61 89.271 2.480 1.113 0.700 0.967 0.633 CB 1.896 61 residues pruned to eliminate duplicates Z: 41 83.063 2.509 1.146 0.732 1.000 0.700 CB 1.979 41 residues pruned to eliminate duplicates Z: 79 81.226 2.428 0.926 0.684 0.949 0.718 CB 1.752 37 residues pruned to eliminate duplicates Z: 6 5.033 1.755 0.838 0.267 0.800 0.400 CB 1.137 6 residues pruned to eliminate duplicates Z: 80 81.723 2.417 0.904 0.692 0.949 0.696 CB 1.766 79 residues pruned to eliminate duplicates Z: 6 3.794 1.853 0.591 0.173 0.800 0.200 CA 1.069 6 residues pruned to eliminate duplicates Z: 80 84.302 2.410 0.933 0.696 0.962 0.696 CB 1.770 80 residues pruned to eliminate duplicates Z: 6 11.842 2.001 0.956 0.446 1.000 0.800 CA 1.429 6 residues pruned to eliminate duplicates Z: 81 81.113 2.396 0.929 0.694 0.938 0.688 CB 1.753 81 residues pruned to eliminate duplicates Z: 80 79.605 2.422 0.890 0.677 0.949 0.684 CB 1.751 80 residues pruned to eliminate duplicates Z: 80 85.980 2.422 0.929 0.700 0.962 0.797 CB 1.794 80 residues pruned to eliminate duplicates Z: 13 26.374 2.125 0.867 0.805 0.917 0.750 CB 1.604 13 residues pruned to eliminate duplicates Z: 80 85.977 2.414 0.936 0.699 0.975 0.734 CB 1.771 80 residues pruned to eliminate duplicates Z: 11 28.705 2.371 1.020 0.819 0.900 0.700 CB 1.597 11 residues pruned to eliminate duplicates Z: 79 82.910 2.433 0.956 0.693 0.949 0.731 CB 1.743 79 residues pruned to eliminate duplicates Z: 62 79.548 2.466 1.091 0.666 0.934 0.639 CB 1.814 62 residues pruned to eliminate duplicates Z: 80 83.925 2.417 0.925 0.701 0.949 0.696 CB 1.781 80 residues pruned to eliminate duplicates Z: 11 31.999 2.451 1.017 0.872 0.900 0.700 CB 1.657 11 residues pruned to eliminate duplicates Z: 80 86.433 2.416 0.930 0.699 0.962 0.722 CB 1.809 80 residues pruned to eliminate duplicates Z: 79 86.647 2.432 0.935 0.707 0.962 0.705 CB 1.797 79 residues pruned to eliminate duplicates Z: 80 80.463 2.398 0.878 0.683 0.962 0.696 CB 1.766 80 residues pruned to eliminate duplicates Z: 80 79.530 2.411 0.878 0.683 0.937 0.747 CB 1.784 80 residues pruned to eliminate duplicates Z: 79 81.722 2.432 0.889 0.702 0.949 0.769 CB 1.766 79 residues pruned to eliminate duplicates Z: 80 82.848 2.427 0.840 0.694 0.975 0.785 CB 1.794 80 residues pruned to eliminate duplicates Z: 79 75.241 2.401 0.836 0.667 0.949 0.705 CB 1.746 79 residues pruned to eliminate duplicates Z: 80 80.553 2.426 0.866 0.692 0.949 0.709 CB 1.770 80 residues pruned to eliminate duplicates Z: 18 27.981 2.221 0.641 0.794 0.941 0.941 CB 1.529 18 residues pruned to eliminate duplicates Z: 79 83.561 2.439 0.900 0.698 0.962 0.782 CB 1.771 79 residues pruned to eliminate duplicates Z: 80 77.048 2.401 0.888 0.668 0.924 0.696 CB 1.772 80 residues pruned to eliminate duplicates Z: 80 79.671 2.427 0.844 0.699 0.937 0.772 CB 1.782 80 residues pruned to eliminate duplicates Z: 78 79.820 2.444 0.826 0.708 0.948 0.740 CB 1.780 78 residues pruned to eliminate duplicates Z: 80 84.021 2.416 0.908 0.702 0.949 0.734 CB 1.797 80 residues pruned to eliminate duplicates Z: 80 77.530 2.381 0.923 0.663 0.924 0.747 CB 1.774 69 residues pruned to eliminate duplicates Z: 16 35.539 2.282 0.715 0.893 1.000 0.867 CB 1.682 16 residues pruned to eliminate duplicates Z: 17 31.532 2.297 0.736 0.843 0.938 0.875 CB 1.570 17 residues pruned to eliminate duplicates Z: 80 85.582 2.428 0.939 0.689 0.962 0.709 CB 1.787 80 residues pruned to eliminate duplicates Z: 18 31.667 2.251 0.778 0.797 0.941 0.824 CB 1.572 18 residues pruned to eliminate duplicates Z: 80 81.121 2.421 0.844 0.698 0.949 0.709 CB 1.797 80 residues pruned to eliminate duplicates Z: 79 77.730 2.428 0.841 0.703 0.936 0.769 CB 1.749 79 residues pruned to eliminate duplicates Z: 78 78.215 2.426 0.906 0.682 0.935 0.649 CB 1.744 78 residues pruned to eliminate duplicates Z: 61 66.781 2.422 0.772 0.711 0.933 0.783 CB 1.778 61 residues pruned to eliminate duplicates Z: 64 66.944 2.372 0.829 0.691 0.921 0.746 CB 1.772 64 residues pruned to eliminate duplicates Z: 61 73.059 2.492 0.869 0.675 0.933 0.667 CB 1.846 61 residues pruned to eliminate duplicates Z: 62 72.159 2.472 0.869 0.679 0.934 0.738 CB 1.815 62 residues pruned to eliminate duplicates Z: 61 74.858 2.493 0.927 0.679 0.933 0.700 CB 1.829 61 residues pruned to eliminate duplicates Z: 79 78.106 2.410 0.831 0.687 0.962 0.692 CB 1.756 79 residues pruned to eliminate duplicates Z: 80 80.471 2.423 0.827 0.697 0.949 0.722 CB 1.800 80 residues pruned to eliminate duplicates Z: 62 70.501 2.470 0.830 0.661 0.951 0.689 CB 1.810 62 residues pruned to eliminate duplicates Z: 44 62.548 2.442 0.858 0.675 0.977 0.767 CB 1.832 44 residues pruned to eliminate duplicates Z: 61 67.465 2.426 0.796 0.720 0.917 0.767 CB 1.788 61 residues pruned to eliminate duplicates Z: 78 84.325 2.441 0.917 0.694 0.974 0.714 CB 1.766 78 residues pruned to eliminate duplicates Z: 80 82.973 2.420 0.899 0.703 0.949 0.772 CB 1.778 80 residues pruned to eliminate duplicates Z: 80 79.336 2.415 0.881 0.683 0.949 0.684 CB 1.749 80 residues pruned to eliminate duplicates Z: 61 71.583 2.424 0.879 0.713 0.950 0.750 CB 1.761 61 residues pruned to eliminate duplicates Z: 80 79.081 2.424 0.870 0.675 0.949 0.684 CB 1.759 80 residues pruned to eliminate duplicates Z: 62 76.108 2.470 0.987 0.670 0.934 0.738 CB 1.816 62 residues pruned to eliminate duplicates Z: 80 80.859 2.426 0.885 0.702 0.924 0.785 CB 1.791 80 residues pruned to eliminate duplicates Z: 80 76.176 2.411 0.823 0.686 0.924 0.734 CB 1.779 55 residues pruned to eliminate duplicates Z: 16 56.848 2.520 1.004 0.927 1.000 0.867 CA 2.037 16 residues pruned to eliminate duplicates Z: 61 77.388 2.487 0.967 0.688 0.933 0.750 CB 1.842 61 residues pruned to eliminate duplicates Z: 33 67.152 2.462 0.902 0.758 1.000 0.781 CB 2.014 33 residues pruned to eliminate duplicates Z: 62 76.477 2.464 0.982 0.668 0.951 0.672 CB 1.806 62 residues pruned to eliminate duplicates Z: 80 81.790 2.407 0.912 0.689 0.949 0.759 CB 1.771 80 residues pruned to eliminate duplicates Z: 80 85.030 2.411 0.943 0.702 0.962 0.759 CB 1.766 80 residues pruned to eliminate duplicates Z: 37 42.585 2.381 0.894 0.568 0.861 0.639 CB 1.711 37 residues pruned to eliminate duplicates Z: 80 84.560 2.409 0.915 0.694 0.962 0.709 CB 1.795 80 residues pruned to eliminate duplicates Z: 80 81.036 2.414 0.940 0.685 0.949 0.658 CB 1.730 80 residues pruned to eliminate duplicates Z: 80 84.169 2.429 0.938 0.688 0.949 0.671 CB 1.784 80 residues pruned to eliminate duplicates Z: 80 80.358 2.408 0.949 0.682 0.937 0.722 CB 1.740 80 residues pruned to eliminate duplicates Z: 61 81.595 2.489 1.056 0.686 0.950 0.717 CB 1.828 61 residues pruned to eliminate duplicates Z: 63 72.484 2.400 0.942 0.676 0.952 0.677 CB 1.766 63 residues pruned to eliminate duplicates Z: 80 86.848 2.411 1.010 0.689 0.975 0.646 CB 1.741 80 residues pruned to eliminate duplicates Z: 78 86.201 2.434 0.976 0.716 0.948 0.662 CB 1.772 78 residues pruned to eliminate duplicates Z: 80 72.742 2.390 0.818 0.693 0.899 0.785 CB 1.756 53 residues pruned to eliminate duplicates Z: 10 6.422 1.642 0.810 0.453 1.000 0.333 CB 0.756 10 residues pruned to eliminate duplicates Z: 80 81.556 2.425 0.851 0.698 0.962 0.722 CB 1.775 80 residues pruned to eliminate duplicates Z: 80 83.458 2.416 0.937 0.696 0.949 0.785 CB 1.767 80 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 73 B: 4 C: 77 CC for partial structure against native data = 43.61 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.803 for dens.mod. cycle 1 = 0.300, Contrast = 0.723, Connect. = 0.822 for dens.mod. cycle 2 = 0.300, Contrast = 0.879, Connect. = 0.847 for dens.mod. cycle 3 = 0.300, Contrast = 0.885, Connect. = 0.849 for dens.mod. cycle 4 = 0.300, Contrast = 0.897, Connect. = 0.850 for dens.mod. cycle 5 = 0.300, Contrast = 0.896, Connect. = 0.851 for dens.mod. cycle 6 = 0.300, Contrast = 0.899, Connect. = 0.852 for dens.mod. cycle 7 = 0.300, Contrast = 0.897, Connect. = 0.853 for dens.mod. cycle 8 = 0.300, Contrast = 0.898, Connect. = 0.854 for dens.mod. cycle 9 = 0.300, Contrast = 0.896, Connect. = 0.854 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1126 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 216 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 55.707 2.565 0.963 0.935 1.000 0.929 CA 2.061 B: 16 57.786 2.468 1.225 0.928 1.000 0.733 CA 1.902 15 residues pruned to eliminate duplicates C: 17 59.005 2.447 1.207 0.901 1.000 0.812 CB 1.950 17 residues pruned to eliminate duplicates D: 17 45.271 2.423 0.802 0.904 0.938 0.875 CB 1.969 E: 17 45.389 2.460 0.854 0.899 1.000 0.812 CB 1.778 F: 18 44.705 2.473 0.830 0.845 0.941 0.824 CB 1.893 18 residues pruned to eliminate duplicates G: 16 52.571 2.457 0.969 0.890 1.000 0.733 CB 2.019 17 residues pruned to eliminate duplicates H: 11 32.292 2.426 0.804 0.927 1.000 1.000 CB 1.635 I: 17 58.051 2.404 1.287 0.929 0.938 0.625 CB 1.970 17 residues pruned to eliminate duplicates J: 17 52.002 2.372 0.977 0.906 1.000 0.938 CA 1.973 17 residues pruned to eliminate duplicates K: 17 53.205 2.432 1.086 0.856 1.000 0.688 CB 1.934 17 residues pruned to eliminate duplicates L: 17 46.553 2.348 0.863 0.914 1.000 0.938 CA 1.881 17 residues pruned to eliminate duplicates M: 11 31.429 2.325 0.844 0.826 1.000 0.800 CB 1.748 N: 17 57.118 2.401 1.155 0.915 1.000 0.875 CB 1.950 16 residues pruned to eliminate duplicates O: 17 61.158 2.460 1.171 0.922 1.000 0.625 CB 2.013 17 residues pruned to eliminate duplicates P: 12 27.952 2.177 0.809 0.834 1.000 0.727 CB 1.605 11 residues pruned to eliminate duplicates Q: 17 47.897 2.353 0.862 0.896 1.000 0.812 CA 1.957 17 residues pruned to eliminate duplicates R: 80 76.907 2.380 0.855 0.674 0.962 0.709 CB 1.735 29 residues pruned to eliminate duplicates S: 12 25.547 2.147 0.980 0.848 0.909 0.909 CB 1.478 12 residues pruned to eliminate duplicates T: 16 63.413 2.550 1.191 0.895 1.000 0.667 CA 2.101 16 residues pruned to eliminate duplicates U: 64 81.639 2.408 1.054 0.680 0.952 0.667 CB 1.851 45 residues pruned to eliminate duplicates V: 16 31.469 2.298 0.502 0.904 1.000 1.000 CB 1.676 18 residues pruned to eliminate duplicates W: 17 41.428 2.391 0.614 0.898 1.000 1.000 CA 1.919 17 residues pruned to eliminate duplicates X: 15 31.105 2.361 0.449 0.945 1.000 0.929 CB 1.682 15 residues pruned to eliminate duplicates Y: 16 52.885 2.500 0.902 0.904 1.000 0.933 CB 2.045 16 residues pruned to eliminate duplicates Z: 42 74.030 2.467 1.072 0.691 0.976 0.659 CB 1.946 42 residues pruned to eliminate duplicates Z: 19 32.564 2.302 0.993 0.704 0.889 0.778 CB 1.562 Z: 62 79.337 2.438 1.056 0.690 0.934 0.689 CB 1.822 62 residues pruned to eliminate duplicates Z: 17 41.266 2.529 0.746 0.854 0.938 0.812 CB 1.839 17 residues pruned to eliminate duplicates Z: 18 55.975 2.320 1.312 0.897 1.000 0.882 CB 1.812 18 residues pruned to eliminate duplicates Z: 11 29.651 2.336 0.910 0.835 0.900 0.800 CB 1.749 11 residues pruned to eliminate duplicates Z: 11 35.598 2.337 1.016 0.868 1.000 0.900 CB 1.747 11 residues pruned to eliminate duplicates Z: 15 31.373 2.353 0.508 0.944 1.000 0.929 CB 1.636 15 residues pruned to eliminate duplicates Z: 42 75.557 2.465 1.090 0.713 0.976 0.732 CB 1.936 42 residues pruned to eliminate duplicates Z: 16 42.496 2.526 0.755 0.899 1.000 0.867 CB 1.768 16 residues pruned to eliminate duplicates Z: 17 22.685 2.206 0.266 0.877 0.938 0.938 CB 1.572 17 residues pruned to eliminate duplicates Z: 13 27.327 2.287 0.661 0.870 1.000 0.750 CB 1.516 13 residues pruned to eliminate duplicates Z: 16 36.219 2.301 0.783 0.890 1.000 0.933 CB 1.639 16 residues pruned to eliminate duplicates Z: 12 29.299 2.200 0.968 0.828 1.000 0.727 CB 1.536 12 residues pruned to eliminate duplicates Z: 17 32.720 2.493 0.400 0.892 0.938 0.812 CB 1.796 17 residues pruned to eliminate duplicates Z: 16 30.108 2.293 0.462 0.893 1.000 0.933 CB 1.665 16 residues pruned to eliminate duplicates Z: 16 28.845 2.275 0.423 0.888 1.000 1.000 CB 1.659 16 residues pruned to eliminate duplicates Z: 8 22.177 2.506 0.643 0.896 1.000 1.000 CB 1.458 8 residues pruned to eliminate duplicates Z: 16 33.333 2.311 0.623 0.897 1.000 1.000 CB 1.642 16 residues pruned to eliminate duplicates Z: 11 21.462 2.095 0.584 0.819 1.000 0.800 CB 1.550 11 residues pruned to eliminate duplicates Z: 17 54.791 2.463 1.121 0.908 0.938 0.812 CA 1.987 17 residues pruned to eliminate duplicates Z: 13 20.513 1.970 0.772 0.853 0.917 0.833 CB 1.368 13 residues pruned to eliminate duplicates Z: 12 22.932 2.052 0.884 0.846 0.909 0.909 CB 1.462 12 residues pruned to eliminate duplicates Z: 12 27.483 2.015 1.043 0.869 1.000 0.818 CB 1.470 12 residues pruned to eliminate duplicates Z: 12 25.140 2.052 0.994 0.864 1.000 0.909 CB 1.358 12 residues pruned to eliminate duplicates Z: 14 21.482 1.998 0.838 0.796 0.846 0.769 CA 1.479 14 residues pruned to eliminate duplicates Z: 13 29.421 2.043 0.871 0.895 1.000 0.667 CB 1.592 13 residues pruned to eliminate duplicates Z: 12 22.032 2.037 0.639 0.832 1.000 0.818 CB 1.494 12 residues pruned to eliminate duplicates Z: 11 22.982 2.295 0.717 0.835 0.900 0.900 CB 1.535 11 residues pruned to eliminate duplicates Z: 80 80.028 2.397 0.887 0.684 0.949 0.633 CB 1.771 78 residues pruned to eliminate duplicates Z: 16 50.110 2.567 0.690 0.909 1.000 0.933 CA 2.118 16 residues pruned to eliminate duplicates Z: 41 71.852 2.489 1.015 0.698 0.975 0.800 CB 1.938 41 residues pruned to eliminate duplicates Z: 18 36.554 2.416 0.650 0.856 0.941 0.882 CA 1.743 18 residues pruned to eliminate duplicates Z: 17 41.416 2.345 0.610 0.897 1.000 0.938 CA 1.964 17 residues pruned to eliminate duplicates Z: 16 63.008 2.516 1.202 0.922 1.000 0.867 CA 2.064 16 residues pruned to eliminate duplicates Z: 20 32.057 2.330 0.887 0.616 0.947 0.789 CB 1.581 20 residues pruned to eliminate duplicates Z: 16 35.152 2.308 0.685 0.886 1.000 0.933 CB 1.685 16 residues pruned to eliminate duplicates Z: 61 85.505 2.466 1.059 0.701 0.967 0.633 CB 1.872 60 residues pruned to eliminate duplicates Z: 40 82.466 2.532 1.126 0.731 1.000 0.692 CB 1.993 40 residues pruned to eliminate duplicates Z: 19 33.475 2.266 0.928 0.709 0.944 0.833 CB 1.582 19 residues pruned to eliminate duplicates Z: 16 55.291 2.537 0.854 0.941 1.000 1.000 CA 2.106 16 residues pruned to eliminate duplicates Z: 16 29.100 2.230 0.509 0.856 1.000 0.867 CB 1.646 16 residues pruned to eliminate duplicates Z: 17 46.804 2.474 0.913 0.894 1.000 0.812 CB 1.773 17 residues pruned to eliminate duplicates Z: 11 20.654 2.148 0.625 0.850 0.900 0.900 CB 1.540 11 residues pruned to eliminate duplicates Z: 12 17.561 1.941 0.463 0.848 1.000 0.909 CB 1.384 12 residues pruned to eliminate duplicates Z: 27 43.786 2.485 1.031 0.667 0.923 0.615 CB 1.580 27 residues pruned to eliminate duplicates Z: 17 40.754 2.359 0.641 0.907 1.000 0.938 CA 1.871 17 residues pruned to eliminate duplicates Z: 78 76.964 2.429 0.831 0.707 0.922 0.740 CB 1.772 78 residues pruned to eliminate duplicates Z: 12 27.392 2.222 1.019 0.839 0.909 0.727 CB 1.513 12 residues pruned to eliminate duplicates Z: 12 28.945 2.323 0.867 0.885 0.909 0.727 CB 1.598 12 residues pruned to eliminate duplicates Z: 17 44.200 2.382 0.703 0.897 1.000 0.938 CA 1.950 17 residues pruned to eliminate duplicates Z: 28 31.277 2.144 0.634 0.700 0.963 0.556 CB 1.487 28 residues pruned to eliminate duplicates Z: 57 77.876 2.455 1.023 0.675 0.964 0.714 CB 1.849 61 residues pruned to eliminate duplicates Z: 12 27.874 2.196 0.982 0.836 0.909 0.818 CB 1.590 12 residues pruned to eliminate duplicates Z: 79 74.382 2.429 0.766 0.693 0.949 0.795 CB 1.735 79 residues pruned to eliminate duplicates Z: 16 27.677 2.232 0.326 0.942 1.000 1.000 CB 1.675 16 residues pruned to eliminate duplicates Z: 62 75.510 2.424 0.883 0.699 0.951 0.623 CB 1.858 62 residues pruned to eliminate duplicates Z: 15 32.124 2.311 0.729 0.925 1.000 0.857 CB 1.508 15 residues pruned to eliminate duplicates Z: 79 80.655 2.406 0.945 0.692 0.962 0.692 CB 1.702 79 residues pruned to eliminate duplicates Z: 11 24.828 2.248 0.539 0.888 1.000 0.800 CB 1.634 11 residues pruned to eliminate duplicates Z: 17 50.147 2.336 1.037 0.934 1.000 0.938 CB 1.838 17 residues pruned to eliminate duplicates Z: 15 26.036 2.276 0.302 0.914 1.000 0.857 CB 1.661 15 residues pruned to eliminate duplicates Z: 13 24.776 2.191 0.606 0.892 0.917 0.750 CB 1.593 13 residues pruned to eliminate duplicates Z: 12 21.415 2.041 1.040 0.820 0.909 0.455 CB 1.292 12 residues pruned to eliminate duplicates Z: 17 54.594 2.442 0.987 0.933 1.000 0.875 CA 1.964 17 residues pruned to eliminate duplicates Z: 56 72.808 2.475 0.988 0.685 0.927 0.764 CB 1.817 56 residues pruned to eliminate duplicates Z: 80 76.963 2.415 0.875 0.683 0.937 0.671 CB 1.726 80 residues pruned to eliminate duplicates Z: 79 77.612 2.434 0.823 0.699 0.949 0.795 CB 1.741 79 residues pruned to eliminate duplicates Z: 62 77.065 2.454 1.016 0.681 0.934 0.705 CB 1.806 61 residues pruned to eliminate duplicates Z: 80 83.137 2.412 0.921 0.691 0.962 0.646 CB 1.761 80 residues pruned to eliminate duplicates Z: 17 42.105 2.413 0.698 0.900 1.000 0.938 CB 1.835 23 residues pruned to eliminate duplicates Z: 13 26.145 2.274 0.755 0.885 0.917 0.833 CB 1.489 13 residues pruned to eliminate duplicates Z: 12 31.375 2.340 0.984 0.827 1.000 0.818 CB 1.535 12 residues pruned to eliminate duplicates Z: 56 83.508 2.526 0.948 0.718 0.982 0.764 CB 1.914 54 residues pruned to eliminate duplicates Z: 11 16.215 1.908 0.636 0.650 0.900 0.600 CA 1.588 11 residues pruned to eliminate duplicates Z: 16 40.086 2.516 0.652 0.887 1.000 0.867 CB 1.796 16 residues pruned to eliminate duplicates Z: 16 41.225 2.283 0.954 0.917 1.000 0.933 CB 1.684 16 residues pruned to eliminate duplicates Z: 16 35.750 2.287 0.717 0.892 1.000 0.933 CB 1.688 16 residues pruned to eliminate duplicates Z: 17 29.666 2.189 0.693 0.868 0.938 0.938 CB 1.561 17 residues pruned to eliminate duplicates Z: 16 34.335 2.286 0.692 0.908 1.000 1.000 CB 1.629 16 residues pruned to eliminate duplicates Z: 60 72.477 2.383 0.906 0.723 0.966 0.712 CB 1.758 60 residues pruned to eliminate duplicates Z: 61 66.272 2.409 0.841 0.700 0.933 0.700 CB 1.723 61 residues pruned to eliminate duplicates Z: 51 66.438 2.386 0.933 0.689 0.960 0.740 CB 1.786 51 residues pruned to eliminate duplicates Z: 11 23.770 2.186 0.856 0.885 0.900 0.900 CB 1.487 11 residues pruned to eliminate duplicates Z: 12 24.696 2.022 0.916 0.861 1.000 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 12 32.750 2.400 0.868 0.927 1.000 0.818 CB 1.543 14 residues pruned to eliminate duplicates Z: 20 41.433 2.417 0.773 0.779 1.000 0.789 CB 1.734 20 residues pruned to eliminate duplicates Z: 61 66.143 2.357 0.863 0.680 0.917 0.683 CB 1.799 61 residues pruned to eliminate duplicates Z: 13 27.729 2.152 0.923 0.785 0.917 0.500 CB 1.642 13 residues pruned to eliminate duplicates Z: 13 28.715 2.330 0.839 0.888 0.917 0.833 CB 1.521 13 residues pruned to eliminate duplicates Z: 62 79.176 2.440 0.954 0.699 0.951 0.672 CB 1.864 62 residues pruned to eliminate duplicates Z: 61 86.011 2.468 1.012 0.710 0.967 0.767 CB 1.912 61 residues pruned to eliminate duplicates Z: 16 35.223 2.270 1.218 0.741 1.000 0.600 CB 1.455 16 residues pruned to eliminate duplicates Z: 12 29.477 2.212 0.881 0.866 1.000 0.909 CB 1.564 12 residues pruned to eliminate duplicates Z: 17 33.733 2.251 0.785 0.847 0.875 0.750 CA 1.781 17 residues pruned to eliminate duplicates Z: 13 16.639 1.989 0.343 0.804 1.000 0.917 CB 1.379 13 residues pruned to eliminate duplicates Z: 6 2.873 1.612 0.016 0.491 0.800 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 38 55.493 2.386 0.894 0.679 0.946 0.703 CB 1.811 38 residues pruned to eliminate duplicates Z: 17 27.392 2.169 0.757 0.854 0.938 0.750 CB 1.416 17 residues pruned to eliminate duplicates Z: 14 32.845 2.363 0.867 0.649 0.923 0.692 CA 1.946 14 residues pruned to eliminate duplicates Z: 18 33.529 2.411 0.828 0.802 0.824 0.647 CB 1.722 18 residues pruned to eliminate duplicates Z: 18 40.112 2.445 0.716 0.857 0.941 0.882 CB 1.816 18 residues pruned to eliminate duplicates Z: 13 24.337 2.261 0.582 0.599 1.000 0.667 CA 1.787 13 residues pruned to eliminate duplicates Z: 63 80.819 2.421 0.929 0.694 0.984 0.758 CB 1.871 63 residues pruned to eliminate duplicates Z: 10 5.277 1.620 0.402 0.437 1.000 0.778 CB 0.827 Z: 8 12.835 2.234 0.484 0.503 1.000 0.714 CB 1.459 8 residues pruned to eliminate duplicates Z: 6 2.487 1.290 0.409 0.337 1.000 0.400 CB 0.731 Z: 51 53.845 2.453 0.748 0.644 0.880 0.660 CB 1.764 51 residues pruned to eliminate duplicates Z: 79 70.278 2.393 0.825 0.644 0.936 0.718 CB 1.702 34 residues pruned to eliminate duplicates Z: 41 42.666 2.184 0.752 0.635 0.900 0.650 CB 1.726 41 residues pruned to eliminate duplicates Z: 16 40.024 2.343 0.714 0.883 1.000 0.733 CA 1.861 12 residues pruned to eliminate duplicates Z: 12 33.152 2.358 0.790 0.870 1.000 0.818 CA 1.728 12 residues pruned to eliminate duplicates Z: 16 36.856 2.262 0.913 0.931 0.933 0.800 CB 1.647 16 residues pruned to eliminate duplicates Z: 27 52.011 2.397 0.807 0.706 1.000 0.846 CA 1.954 27 residues pruned to eliminate duplicates Z: 29 62.007 2.377 1.127 0.722 1.000 0.679 CB 1.896 29 residues pruned to eliminate duplicates Z: 61 84.701 2.458 1.085 0.701 0.950 0.750 CB 1.871 61 residues pruned to eliminate duplicates Z: 6 4.969 1.770 0.581 0.293 0.800 0.600 CA 1.252 6 residues pruned to eliminate duplicates Z: 61 79.869 2.461 0.869 0.711 0.967 0.733 CB 1.914 61 residues pruned to eliminate duplicates Z: 16 68.738 2.560 1.349 0.911 1.000 0.600 CA 2.092 16 residues pruned to eliminate duplicates Z: 17 26.449 2.228 0.512 0.890 0.938 0.875 CB 1.506 17 residues pruned to eliminate duplicates Z: 17 57.539 2.359 1.243 0.907 1.000 0.688 CA 1.933 16 residues pruned to eliminate duplicates Z: 7 4.431 1.400 0.812 0.353 0.833 0.333 CB 1.003 Z: 17 32.448 2.365 0.711 0.868 0.938 0.750 CB 1.563 17 residues pruned to eliminate duplicates Z: 46 67.207 2.400 1.122 0.629 0.956 0.711 CB 1.823 46 residues pruned to eliminate duplicates Z: 9 3.379 1.677 0.361 0.329 0.750 0.625 CB 0.841 Z: 57 54.138 2.315 0.802 0.590 0.929 0.625 CB 1.714 57 residues pruned to eliminate duplicates Z: 15 44.710 2.310 1.139 0.943 1.000 0.786 CB 1.676 15 residues pruned to eliminate duplicates Z: 66 78.503 2.408 0.966 0.710 0.969 0.769 CB 1.754 66 residues pruned to eliminate duplicates Z: 28 36.820 2.393 0.913 0.652 0.889 0.704 CB 1.512 28 residues pruned to eliminate duplicates Z: 14 17.443 2.081 0.468 0.648 0.846 0.615 CB 1.631 14 residues pruned to eliminate duplicates Z: 15 53.077 2.388 1.105 0.888 1.000 0.571 CB 2.033 15 residues pruned to eliminate duplicates 6 1.644 1.313 1.053 0.105 0.600 0.400 N 0.752 ? Z: 67 64.041 2.307 0.913 0.642 0.924 0.652 CB 1.692 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 40 78.944 2.550 1.038 0.713 0.974 0.744 CB 2.059 40 residues pruned to eliminate duplicates Z: 61 82.621 2.443 0.976 0.690 0.967 0.700 CB 1.921 61 residues pruned to eliminate duplicates Z: 42 70.324 2.477 1.082 0.702 0.927 0.732 CB 1.912 42 residues pruned to eliminate duplicates Z: 42 73.705 2.473 1.094 0.678 0.976 0.683 CB 1.934 42 residues pruned to eliminate duplicates Z: 77 84.610 2.415 1.073 0.656 0.921 0.618 CB 1.821 77 residues pruned to eliminate duplicates Z: 41 80.130 2.510 1.155 0.725 0.975 0.725 CB 1.962 41 residues pruned to eliminate duplicates Z: 62 81.675 2.435 1.053 0.688 0.951 0.705 CB 1.851 62 residues pruned to eliminate duplicates Z: 42 77.900 2.482 1.146 0.709 0.976 0.683 CB 1.937 42 residues pruned to eliminate duplicates Z: 20 32.066 2.284 1.294 0.573 0.789 0.632 CB 1.657 21 residues pruned to eliminate duplicates Z: 19 53.454 2.451 1.350 0.787 0.889 0.444 CB 1.912 19 residues pruned to eliminate duplicates Z: 42 79.268 2.464 1.183 0.700 1.000 0.756 CB 1.919 42 residues pruned to eliminate duplicates Z: 62 81.415 2.453 1.034 0.678 0.951 0.639 CB 1.866 62 residues pruned to eliminate duplicates Z: 42 77.630 2.475 1.106 0.689 1.000 0.634 CB 1.956 42 residues pruned to eliminate duplicates Z: 77 84.010 2.429 1.018 0.655 0.947 0.750 CB 1.798 77 residues pruned to eliminate duplicates Z: 76 94.806 2.470 1.118 0.678 0.973 0.773 CB 1.824 76 residues pruned to eliminate duplicates Z: 6 7.402 1.910 0.649 0.440 0.800 0.600 CA 1.398 6 residues pruned to eliminate duplicates Z: 19 35.188 2.286 1.180 0.703 0.944 0.778 CB 1.465 19 residues pruned to eliminate duplicates Z: 19 33.245 2.275 1.028 0.708 0.889 0.667 CB 1.582 19 residues pruned to eliminate duplicates Z: 76 87.835 2.454 1.010 0.675 0.960 0.693 CB 1.823 76 residues pruned to eliminate duplicates Z: 19 33.854 2.281 0.981 0.684 0.944 0.611 CB 1.579 19 residues pruned to eliminate duplicates Z: 19 34.628 2.319 0.982 0.700 0.944 0.667 CB 1.567 19 residues pruned to eliminate duplicates Z: 19 33.855 2.290 0.994 0.690 0.944 0.722 CB 1.554 19 residues pruned to eliminate duplicates Z: 20 35.241 2.298 0.943 0.678 1.000 0.737 CB 1.538 20 residues pruned to eliminate duplicates Z: 19 37.852 2.310 1.004 0.677 1.000 0.778 CB 1.638 19 residues pruned to eliminate duplicates Z: 19 35.914 2.362 0.843 0.670 1.000 0.611 CB 1.662 19 residues pruned to eliminate duplicates Z: 19 31.390 2.274 0.866 0.671 0.944 0.667 CB 1.578 19 residues pruned to eliminate duplicates Z: 19 31.947 2.269 0.849 0.698 0.944 0.611 CB 1.586 19 residues pruned to eliminate duplicates Z: 18 30.048 2.222 0.994 0.670 0.941 0.765 CB 1.494 18 residues pruned to eliminate duplicates Z: 19 29.746 2.238 0.856 0.655 0.944 0.611 CB 1.548 19 residues pruned to eliminate duplicates Z: 78 83.376 2.441 0.919 0.686 0.948 0.688 CB 1.804 68 residues pruned to eliminate duplicates Z: 19 36.393 2.443 0.689 0.788 0.889 0.722 CB 1.816 19 residues pruned to eliminate duplicates Z: 61 77.782 2.476 0.898 0.708 0.933 0.750 CB 1.894 61 residues pruned to eliminate duplicates Z: 13 31.507 2.436 0.511 0.890 0.917 0.917 CA 1.939 13 residues pruned to eliminate duplicates Z: 59 81.026 2.489 0.925 0.703 0.966 0.776 CB 1.912 59 residues pruned to eliminate duplicates Z: 61 77.305 2.461 0.885 0.686 0.967 0.767 CB 1.875 61 residues pruned to eliminate duplicates Z: 78 86.548 2.454 0.845 0.704 0.974 0.740 CB 1.858 78 residues pruned to eliminate duplicates Z: 17 39.878 2.477 0.635 0.882 1.000 0.750 CB 1.780 17 residues pruned to eliminate duplicates Z: 61 82.682 2.473 1.022 0.694 0.933 0.700 CB 1.916 61 residues pruned to eliminate duplicates Z: 17 41.164 2.461 0.630 0.898 1.000 0.812 CB 1.835 17 residues pruned to eliminate duplicates Z: 63 78.203 2.426 0.968 0.684 0.952 0.758 CB 1.846 63 residues pruned to eliminate duplicates Z: 41 47.708 2.362 0.794 0.630 0.900 0.725 CB 1.750 41 residues pruned to eliminate duplicates Z: 62 77.478 2.469 0.956 0.678 0.918 0.787 CB 1.899 62 residues pruned to eliminate duplicates Z: 62 78.404 2.466 0.961 0.697 0.918 0.738 CB 1.889 62 residues pruned to eliminate duplicates Z: 56 78.367 2.514 0.870 0.714 0.964 0.782 CB 1.921 56 residues pruned to eliminate duplicates Z: 61 71.987 2.479 0.845 0.688 0.900 0.750 CB 1.901 61 residues pruned to eliminate duplicates Z: 62 75.185 2.438 0.898 0.661 0.967 0.689 CB 1.853 62 residues pruned to eliminate duplicates Z: 62 77.397 2.448 0.939 0.704 0.934 0.705 CB 1.856 62 residues pruned to eliminate duplicates Z: 79 88.707 2.417 1.033 0.692 0.949 0.769 CB 1.808 79 residues pruned to eliminate duplicates Z: 61 83.514 2.484 0.891 0.706 1.000 0.783 CB 1.904 61 residues pruned to eliminate duplicates Z: 13 39.769 2.332 1.167 0.763 1.000 0.917 CB 1.799 13 residues pruned to eliminate duplicates Z: 42 70.527 2.464 1.014 0.692 0.951 0.732 CB 1.957 42 residues pruned to eliminate duplicates Z: 12 34.780 2.177 1.331 0.840 1.000 0.818 CB 1.543 12 residues pruned to eliminate duplicates Z: 76 77.728 2.414 0.941 0.674 0.933 0.707 CB 1.748 76 residues pruned to eliminate duplicates Z: 40 68.488 2.516 0.966 0.703 0.923 0.744 CB 1.998 40 residues pruned to eliminate duplicates Z: 41 78.255 2.500 1.110 0.715 0.975 0.825 CB 1.981 41 residues pruned to eliminate duplicates Z: 62 77.610 2.455 0.986 0.675 0.934 0.738 CB 1.857 62 residues pruned to eliminate duplicates Z: 42 70.938 2.455 1.052 0.684 0.951 0.707 CB 1.953 42 residues pruned to eliminate duplicates Z: 42 71.138 2.478 0.999 0.699 0.951 0.707 CB 1.967 42 residues pruned to eliminate duplicates Z: 14 28.267 2.121 1.033 0.715 1.000 0.615 CB 1.496 14 residues pruned to eliminate duplicates Z: 62 78.968 2.445 0.979 0.677 0.934 0.721 CB 1.900 62 residues pruned to eliminate duplicates Z: 27 31.963 2.072 0.867 0.631 0.923 0.577 CB 1.551 27 residues pruned to eliminate duplicates Z: 41 71.418 2.481 0.998 0.687 1.000 0.750 CB 1.919 41 residues pruned to eliminate duplicates Z: 61 81.266 2.437 1.022 0.679 0.950 0.750 CB 1.902 61 residues pruned to eliminate duplicates Z: 78 87.951 2.440 0.941 0.697 0.961 0.740 CB 1.839 78 residues pruned to eliminate duplicates Z: 43 70.147 2.446 1.069 0.684 0.952 0.714 CB 1.896 43 residues pruned to eliminate duplicates Z: 78 97.257 2.463 1.083 0.718 0.961 0.688 CB 1.846 61 residues pruned to eliminate duplicates Z: 17 49.514 2.424 0.857 0.889 1.000 0.875 CA 1.979 17 residues pruned to eliminate duplicates Z: 62 73.625 2.437 0.946 0.665 0.951 0.656 CB 1.794 34 residues pruned to eliminate duplicates Z: 16 56.775 2.471 1.090 0.909 1.000 0.667 CA 2.015 16 residues pruned to eliminate duplicates Z: 64 71.569 2.437 0.875 0.647 0.968 0.746 CB 1.777 64 residues pruned to eliminate duplicates Z: 18 56.487 2.568 1.101 0.794 0.941 0.647 CA 2.084 18 residues pruned to eliminate duplicates Z: 80 81.385 2.402 0.911 0.698 0.962 0.747 CB 1.731 80 residues pruned to eliminate duplicates Z: 78 82.999 2.432 0.905 0.709 0.961 0.727 CB 1.758 79 residues pruned to eliminate duplicates Z: 7 11.206 1.963 0.977 0.464 1.000 0.667 CB 1.223 7 residues pruned to eliminate duplicates Z: 43 66.328 2.418 0.971 0.683 0.952 0.714 CB 1.906 43 residues pruned to eliminate duplicates Z: 77 83.122 2.445 0.934 0.703 0.961 0.658 CB 1.745 77 residues pruned to eliminate duplicates Z: 80 78.045 2.391 0.888 0.670 0.949 0.671 CB 1.751 80 residues pruned to eliminate duplicates Z: 80 78.774 2.414 0.913 0.683 0.937 0.696 CB 1.732 80 residues pruned to eliminate duplicates Z: 62 69.682 2.381 0.900 0.690 0.951 0.705 CB 1.743 62 residues pruned to eliminate duplicates Z: 79 78.049 2.413 0.880 0.687 0.949 0.731 CB 1.729 79 residues pruned to eliminate duplicates Z: 48 64.469 2.448 0.952 0.647 0.957 0.553 CB 1.791 48 residues pruned to eliminate duplicates Z: 7 2.213 1.816 0.349 0.083 0.667 0.500 CB 0.948 7 residues pruned to eliminate duplicates Z: 79 83.257 2.417 0.960 0.691 0.949 0.679 CB 1.762 79 residues pruned to eliminate duplicates Z: 80 81.685 2.407 0.911 0.689 0.962 0.734 CB 1.747 80 residues pruned to eliminate duplicates Z: 79 79.505 2.425 0.889 0.686 0.962 0.692 CB 1.723 79 residues pruned to eliminate duplicates Z: 80 81.043 2.406 0.912 0.696 0.949 0.709 CB 1.745 80 residues pruned to eliminate duplicates Z: 80 77.676 2.408 0.899 0.699 0.924 0.759 CB 1.724 80 residues pruned to eliminate duplicates Z: 61 76.331 2.460 0.991 0.681 0.950 0.667 CB 1.793 61 residues pruned to eliminate duplicates Z: 61 72.169 2.467 0.908 0.668 0.933 0.600 CB 1.817 61 residues pruned to eliminate duplicates Z: 61 77.362 2.478 0.975 0.673 0.950 0.633 CB 1.832 61 residues pruned to eliminate duplicates Z: 80 83.343 2.416 0.941 0.705 0.949 0.734 CB 1.748 80 residues pruned to eliminate duplicates Z: 49 64.858 2.450 1.032 0.636 0.938 0.688 CB 1.766 49 residues pruned to eliminate duplicates Z: 79 86.770 2.418 0.965 0.694 0.974 0.667 CB 1.778 79 residues pruned to eliminate duplicates Z: 14 20.842 2.105 0.693 0.833 0.846 0.615 CB 1.438 14 residues pruned to eliminate duplicates Z: 19 38.885 2.474 1.063 0.710 0.889 0.556 CB 1.669 19 residues pruned to eliminate duplicates Z: 13 23.132 2.093 0.910 0.818 0.833 0.750 CB 1.521 13 residues pruned to eliminate duplicates Z: 61 76.325 2.459 0.989 0.660 0.950 0.650 CB 1.827 61 residues pruned to eliminate duplicates Z: 79 68.601 2.412 0.799 0.682 0.897 0.731 CB 1.687 79 residues pruned to eliminate duplicates Z: 78 78.397 2.417 0.900 0.681 0.935 0.714 CB 1.761 20 residues pruned to eliminate duplicates Z: 17 23.829 2.201 0.320 0.834 0.938 0.875 CB 1.640 17 residues pruned to eliminate duplicates Z: 77 80.417 2.442 0.926 0.693 0.947 0.750 CB 1.735 60 residues pruned to eliminate duplicates Z: 16 27.216 2.280 0.345 0.893 1.000 1.000 CB 1.646 16 residues pruned to eliminate duplicates Z: 18 31.532 2.182 0.797 0.797 0.941 0.882 CB 1.598 18 residues pruned to eliminate duplicates Z: 15 34.638 2.351 0.703 0.933 1.000 0.857 CB 1.613 15 residues pruned to eliminate duplicates Z: 78 81.152 2.444 0.903 0.718 0.935 0.792 CB 1.746 78 residues pruned to eliminate duplicates Z: 79 79.737 2.422 0.834 0.712 0.962 0.769 CB 1.745 79 residues pruned to eliminate duplicates Z: 79 74.911 2.422 0.801 0.687 0.936 0.718 CB 1.751 79 residues pruned to eliminate duplicates Z: 79 75.220 2.412 0.819 0.690 0.949 0.705 CB 1.720 17 residues pruned to eliminate duplicates Z: 16 36.847 2.300 0.816 0.888 1.000 1.000 CB 1.641 16 residues pruned to eliminate duplicates Z: 18 28.392 2.231 0.705 0.790 0.941 0.824 CB 1.491 18 residues pruned to eliminate duplicates Z: 80 77.501 2.408 0.781 0.700 0.975 0.734 CB 1.740 80 residues pruned to eliminate duplicates Z: 16 34.736 2.301 0.649 0.903 1.000 1.000 CB 1.685 16 residues pruned to eliminate duplicates Z: 80 74.080 2.415 0.774 0.700 0.937 0.772 CB 1.731 80 residues pruned to eliminate duplicates Z: 19 29.334 2.205 0.749 0.751 0.944 0.889 CB 1.517 19 residues pruned to eliminate duplicates Z: 16 36.995 2.334 0.731 0.899 1.000 0.867 CB 1.690 16 residues pruned to eliminate duplicates Z: 78 79.669 2.444 0.870 0.712 0.935 0.753 CB 1.753 78 residues pruned to eliminate duplicates Z: 79 78.007 2.415 0.812 0.715 0.962 0.718 CB 1.727 79 residues pruned to eliminate duplicates Z: 79 75.548 2.406 0.847 0.696 0.936 0.731 CB 1.720 79 residues pruned to eliminate duplicates Z: 79 72.814 2.424 0.791 0.694 0.923 0.705 CB 1.723 79 residues pruned to eliminate duplicates Z: 54 64.197 2.377 0.686 0.717 0.981 0.755 CB 1.842 54 residues pruned to eliminate duplicates Z: 80 73.866 2.402 0.840 0.684 0.924 0.709 CB 1.719 80 residues pruned to eliminate duplicates Z: 79 71.542 2.418 0.819 0.690 0.910 0.731 CB 1.700 79 residues pruned to eliminate duplicates Z: 74 59.086 2.315 0.775 0.608 0.918 0.712 CB 1.655 74 residues pruned to eliminate duplicates Z: 20 30.500 2.216 0.745 0.581 0.947 0.684 CB 1.766 20 residues pruned to eliminate duplicates Z: 62 68.357 2.462 0.814 0.682 0.934 0.770 CB 1.774 62 residues pruned to eliminate duplicates Z: 80 75.319 2.412 0.809 0.695 0.937 0.759 CB 1.734 80 residues pruned to eliminate duplicates Z: 61 75.418 2.481 0.902 0.681 0.967 0.650 CB 1.807 61 residues pruned to eliminate duplicates Z: 12 23.063 2.036 0.701 0.840 1.000 0.818 CB 1.498 12 residues pruned to eliminate duplicates Z: 80 77.858 2.412 0.818 0.688 0.962 0.747 CB 1.748 80 residues pruned to eliminate duplicates Z: 12 24.195 2.036 0.920 0.822 1.000 0.636 CB 1.411 12 residues pruned to eliminate duplicates Z: 61 75.027 2.482 0.913 0.685 0.967 0.750 CB 1.782 61 residues pruned to eliminate duplicates Z: 62 72.487 2.411 0.948 0.688 0.951 0.770 CB 1.749 62 residues pruned to eliminate duplicates Z: 60 79.519 2.501 0.971 0.686 0.949 0.746 CB 1.866 61 residues pruned to eliminate duplicates Z: 19 41.547 2.376 0.631 0.792 1.000 0.833 CB 1.956 19 residues pruned to eliminate duplicates Z: 79 81.832 2.419 0.881 0.701 0.962 0.744 CB 1.764 79 residues pruned to eliminate duplicates Z: 17 45.081 2.368 0.733 0.875 1.000 0.750 CA 1.997 17 residues pruned to eliminate duplicates Z: 79 78.431 2.422 0.821 0.694 0.962 0.744 CB 1.753 78 residues pruned to eliminate duplicates Z: 17 44.855 2.412 0.663 0.896 1.000 0.938 CA 2.002 17 residues pruned to eliminate duplicates Z: 80 77.450 2.402 0.942 0.685 0.924 0.722 CB 1.705 80 residues pruned to eliminate duplicates Z: 79 76.306 2.409 0.799 0.696 0.936 0.808 CB 1.781 79 residues pruned to eliminate duplicates Z: 79 76.182 2.431 0.853 0.680 0.936 0.718 CB 1.734 79 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 72 B: 77 CC for partial structure against native data = 43.00 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.648, Connect. = 0.800 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.819 for dens.mod. cycle 2 = 0.300, Contrast = 0.899, Connect. = 0.848 for dens.mod. cycle 3 = 0.300, Contrast = 0.905, Connect. = 0.850 for dens.mod. cycle 4 = 0.300, Contrast = 0.918, Connect. = 0.852 for dens.mod. cycle 5 = 0.300, Contrast = 0.918, Connect. = 0.853 for dens.mod. cycle 6 = 0.300, Contrast = 0.922, Connect. = 0.854 for dens.mod. cycle 7 = 0.300, Contrast = 0.921, Connect. = 0.854 for dens.mod. cycle 8 = 0.300, Contrast = 0.923, Connect. = 0.855 for dens.mod. cycle 9 = 0.300, Contrast = 0.921, Connect. = 0.856 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.79 - 2.97 - 2.58 - 2.34 - 2.17 - 2.03 - 1.93 - 1.84 - 1.77 - 1.71 0.745 0.779 0.754 0.759 0.751 0.696 0.617 0.532 0.474 0.415 0.869 0.925 0.882 0.855 0.848 0.781 0.679 0.576 0.508 0.444 N 2700 2736 2736 2677 2670 2883 2613 2865 2644 2457 Estimated mean FOM = 0.654 Pseudo-free CC = 68.05 % Best trace (cycle 3 with CC 43.61%) was saved as ./2obp-1.7-parrot-mrncs/2obp-1.7-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 2.4 - Setup, data input and phasing 17.5 - FFTs and peak-searches 27.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 594.4 - Tripeptide search 5776.4 - Chain tracing 0.0 - NCS analysis 14.0 - B-value refinement for trace 0.6 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:03:10 Total time: 6433.02 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 107.86 Used memory is bytes: 28182200