null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:42:24 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-noncs/2obp-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.ins Phases from ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.phi Native data from ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.hkl Listing output to ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.lst Phases output to ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.phs Poly-Ala trace output to ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.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-noncs/2obp-1.7-parrot-noncs.phi 26981 Reflections read from file ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.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 ?? ** = 0.262, Contrast = 0.113, Connect. = 0.634 for dens.mod. cycle 1 = 0.296, Contrast = 0.285, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.743, Connect. = 0.825 for dens.mod. cycle 4 = 0.300, Contrast = 0.815, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.842, Connect. = 0.845 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.849 for dens.mod. cycle 7 = 0.300, Contrast = 0.868, Connect. = 0.851 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.852 for dens.mod. cycle 9 = 0.300, Contrast = 0.879, Connect. = 0.853 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1029 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 219 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 53.913 2.422 1.134 0.914 1.000 0.867 CA 1.904 B: 17 57.552 2.358 1.332 0.930 1.000 0.938 CB 1.830 C: 16 60.300 2.426 1.520 0.903 0.933 0.733 CB 1.945 16 residues pruned to eliminate duplicates D: 17 53.779 2.291 1.408 0.926 1.000 0.812 CA 1.708 17 residues pruned to eliminate duplicates E: 16 63.700 2.507 1.391 0.883 1.000 0.933 CB 1.984 17 residues pruned to eliminate duplicates F: 17 57.289 2.334 1.452 0.896 1.000 0.750 CB 1.793 16 residues pruned to eliminate duplicates G: 16 59.242 2.521 1.295 0.926 0.933 0.733 CB 1.986 16 residues pruned to eliminate duplicates H: 19 44.862 2.392 1.225 0.753 0.944 0.722 CB 1.679 I: 16 63.405 2.502 1.356 0.918 1.000 0.800 CA 1.959 17 residues pruned to eliminate duplicates J: 15 30.949 2.261 0.632 0.948 1.000 0.929 CB 1.548 K: 14 24.269 2.252 0.562 0.769 0.923 0.769 CB 1.633 14 residues pruned to eliminate duplicates L: 12 27.560 2.083 0.991 0.852 1.000 0.727 CB 1.482 M: 17 41.900 2.276 1.271 0.825 1.000 0.688 CB 1.530 N: 16 35.135 2.207 0.902 0.895 1.000 1.000 CB 1.549 15 residues pruned to eliminate duplicates O: 16 59.527 2.387 1.488 0.953 1.000 0.800 CB 1.781 16 residues pruned to eliminate duplicates P: 15 36.442 2.269 0.886 0.953 1.000 1.000 CB 1.566 16 residues pruned to eliminate duplicates Q: 16 69.931 2.512 1.532 0.937 1.000 0.933 CA 1.976 16 residues pruned to eliminate duplicates R: 16 61.424 2.452 1.320 0.920 1.000 0.867 CA 1.964 16 residues pruned to eliminate duplicates S: 17 47.443 2.412 1.051 0.883 1.000 0.812 CB 1.733 17 residues pruned to eliminate duplicates T: 16 60.507 2.411 1.408 0.906 1.000 0.800 CA 1.914 16 residues pruned to eliminate duplicates U: 11 24.712 2.187 1.034 0.844 0.900 0.800 CB 1.452 V: 18 42.304 2.307 1.042 0.840 1.000 0.765 CB 1.625 17 residues pruned to eliminate duplicates W: 16 55.372 2.398 1.215 0.935 1.000 0.867 CB 1.876 16 residues pruned to eliminate duplicates X: 13 21.305 1.969 1.022 0.838 0.917 0.667 CB 1.259 13 residues pruned to eliminate duplicates Y: 16 58.691 2.421 1.302 0.915 1.000 0.933 CA 1.921 16 residues pruned to eliminate duplicates Z: 16 64.683 2.483 1.384 0.916 1.000 0.600 CA 1.993 16 residues pruned to eliminate duplicates Z: 20 31.114 2.328 1.116 0.676 0.842 0.737 CB 1.463 Z: 15 33.483 2.264 0.749 0.948 1.000 1.000 CB 1.560 15 residues pruned to eliminate duplicates Z: 16 57.204 2.483 1.165 0.914 1.000 0.933 CA 1.943 16 residues pruned to eliminate duplicates Z: 17 51.849 2.342 1.421 0.893 0.938 0.812 CB 1.750 17 residues pruned to eliminate duplicates Z: 60 76.183 2.357 1.145 0.732 0.966 0.712 CB 1.648 44 residues pruned to eliminate duplicates Z: 11 24.772 2.127 0.906 0.824 1.000 0.800 CA 1.460 11 residues pruned to eliminate duplicates Z: 17 44.737 2.274 0.987 0.916 0.938 0.875 CB 1.865 17 residues pruned to eliminate duplicates Z: 62 68.334 2.315 1.063 0.687 0.967 0.705 CB 1.596 62 residues pruned to eliminate duplicates Z: 19 40.373 2.317 1.169 0.734 1.000 0.722 CB 1.535 19 residues pruned to eliminate duplicates Z: 16 43.038 2.463 0.911 0.884 1.000 0.867 CB 1.706 16 residues pruned to eliminate duplicates Z: 17 43.759 2.409 1.021 0.891 1.000 0.750 CB 1.616 17 residues pruned to eliminate duplicates Z: 16 63.263 2.430 1.445 0.897 1.000 0.600 CB 1.969 16 residues pruned to eliminate duplicates Z: 16 29.652 2.185 0.599 0.942 1.000 1.000 CB 1.520 16 residues pruned to eliminate duplicates Z: 59 83.756 2.443 1.241 0.719 0.966 0.776 CB 1.707 45 residues pruned to eliminate duplicates Z: 16 50.256 2.385 1.211 0.889 0.933 0.733 CA 1.898 16 residues pruned to eliminate duplicates Z: 17 36.756 2.405 0.578 0.883 1.000 0.875 CB 1.751 17 residues pruned to eliminate duplicates Z: 13 32.827 2.252 0.799 0.895 1.000 0.750 CB 1.676 13 residues pruned to eliminate duplicates Z: 61 77.701 2.418 1.096 0.691 0.967 0.767 CB 1.720 61 residues pruned to eliminate duplicates Z: 60 72.476 2.347 1.091 0.725 0.966 0.746 CB 1.624 60 residues pruned to eliminate duplicates Z: 16 44.050 2.468 1.075 0.863 1.000 0.800 CB 1.629 16 residues pruned to eliminate duplicates Z: 12 32.481 2.391 0.653 0.923 1.000 1.000 CB 1.741 12 residues pruned to eliminate duplicates Z: 81 81.965 2.331 1.171 0.704 0.950 0.750 CB 1.583 82 residues pruned to eliminate duplicates Z: 15 33.472 2.264 0.741 0.939 1.000 0.929 CB 1.577 15 residues pruned to eliminate duplicates Z: 66 67.487 2.319 1.030 0.693 0.954 0.785 CB 1.562 66 residues pruned to eliminate duplicates Z: 15 31.744 2.255 0.621 0.921 1.000 0.857 CB 1.633 15 residues pruned to eliminate duplicates Z: 17 44.079 2.408 1.174 0.871 0.938 0.562 CB 1.637 17 residues pruned to eliminate duplicates Z: 60 81.999 2.431 1.255 0.713 0.949 0.763 CB 1.692 60 residues pruned to eliminate duplicates Z: 16 55.329 2.415 1.189 0.913 1.000 0.667 CB 1.912 16 residues pruned to eliminate duplicates Z: 40 80.111 2.487 1.345 0.726 1.000 0.667 CB 1.794 39 residues pruned to eliminate duplicates Z: 16 30.322 2.254 0.733 0.898 0.933 0.867 CB 1.536 16 residues pruned to eliminate duplicates Z: 17 50.003 2.445 1.123 0.888 1.000 0.875 CB 1.735 17 residues pruned to eliminate duplicates Z: 61 76.562 2.428 1.115 0.699 0.933 0.800 CB 1.720 61 residues pruned to eliminate duplicates Z: 13 33.713 2.360 1.021 0.857 0.917 0.667 CB 1.641 14 residues pruned to eliminate duplicates Z: 16 31.748 2.214 0.652 0.926 1.000 0.933 CB 1.572 16 residues pruned to eliminate duplicates Z: 12 23.870 2.101 0.961 0.845 1.000 0.818 CB 1.299 12 residues pruned to eliminate duplicates Z: 12 26.937 2.341 1.050 0.786 0.909 0.818 CB 1.448 12 residues pruned to eliminate duplicates Z: 12 29.069 2.272 0.660 0.881 1.000 0.909 CB 1.682 12 residues pruned to eliminate duplicates Z: 16 12.598 1.965 0.913 0.422 0.867 0.467 CB 1.083 16 residues pruned to eliminate duplicates Z: 15 55.663 2.430 1.273 0.903 1.000 0.929 CA 1.920 15 residues pruned to eliminate duplicates Z: 15 62.559 2.488 1.422 0.934 1.000 0.857 CB 1.934 15 residues pruned to eliminate duplicates Z: 16 63.735 2.521 1.366 0.918 1.000 0.867 CA 1.946 16 residues pruned to eliminate duplicates Z: 41 68.740 2.419 1.195 0.725 1.000 0.650 CB 1.671 41 residues pruned to eliminate duplicates Z: 12 27.592 2.037 1.092 0.884 1.000 0.818 CB 1.411 12 residues pruned to eliminate duplicates Z: 12 31.421 2.240 0.977 0.904 1.000 0.818 CB 1.524 12 residues pruned to eliminate duplicates Z: 16 54.961 2.499 1.048 0.909 1.000 0.933 CB 1.968 16 residues pruned to eliminate duplicates Z: 18 22.487 2.046 0.415 0.803 0.941 0.824 CB 1.536 18 residues pruned to eliminate duplicates Z: 60 80.382 2.422 1.215 0.698 0.966 0.661 CB 1.685 60 residues pruned to eliminate duplicates Z: 14 26.522 2.242 0.946 0.772 0.846 0.846 CB 1.566 14 residues pruned to eliminate duplicates Z: 42 71.993 2.420 1.229 0.717 0.976 0.732 CB 1.756 42 residues pruned to eliminate duplicates Z: 13 24.763 2.110 0.841 0.824 0.917 0.833 CA 1.516 13 residues pruned to eliminate duplicates Z: 13 25.700 2.198 0.852 0.916 0.917 0.833 CB 1.405 13 residues pruned to eliminate duplicates Z: 11 31.437 2.134 1.163 0.830 1.000 0.800 CB 1.620 11 residues pruned to eliminate duplicates Z: 14 32.996 2.335 0.518 0.938 1.000 1.000 CB 1.795 14 residues pruned to eliminate duplicates Z: 19 41.165 2.368 1.220 0.736 0.944 0.722 CB 1.582 18 residues pruned to eliminate duplicates Z: 61 69.287 2.331 0.953 0.720 0.967 0.750 CB 1.667 61 residues pruned to eliminate duplicates Z: 15 27.192 2.197 0.661 0.904 0.929 0.714 CB 1.527 15 residues pruned to eliminate duplicates Z: 9 14.504 2.192 0.856 0.613 0.750 0.375 CB 1.510 9 residues pruned to eliminate duplicates Z: 14 29.596 2.240 0.609 0.933 1.000 1.000 CB 1.589 14 residues pruned to eliminate duplicates Z: 15 37.339 2.270 0.906 0.946 1.000 0.929 CB 1.595 15 residues pruned to eliminate duplicates Z: 12 22.427 2.080 1.047 0.839 0.909 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 30 40.390 2.334 1.191 0.606 0.862 0.655 CB 1.538 30 residues pruned to eliminate duplicates Z: 42 66.460 2.413 1.138 0.713 0.927 0.683 CB 1.790 42 residues pruned to eliminate duplicates Z: 10 12.842 2.136 0.472 0.555 0.778 0.556 CB 1.659 10 residues pruned to eliminate duplicates Z: 60 73.590 2.413 1.094 0.707 0.915 0.763 CB 1.716 60 residues pruned to eliminate duplicates Z: 17 52.815 2.345 1.224 0.884 1.000 0.750 CB 1.828 17 residues pruned to eliminate duplicates Z: 12 14.482 2.004 0.930 0.599 0.909 0.636 CB 1.130 12 residues pruned to eliminate duplicates Z: 12 24.727 2.275 0.800 0.860 0.909 0.818 CB 1.472 12 residues pruned to eliminate duplicates Z: 79 76.857 2.355 1.096 0.699 0.923 0.718 CB 1.593 79 residues pruned to eliminate duplicates Z: 40 72.121 2.446 1.231 0.725 0.974 0.641 CB 1.773 40 residues pruned to eliminate duplicates Z: 15 24.095 1.927 1.008 0.711 0.929 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 15 37.673 2.413 0.654 0.908 0.929 0.857 CB 1.930 15 residues pruned to eliminate duplicates Z: 80 77.343 2.350 1.035 0.701 0.937 0.734 CB 1.617 80 residues pruned to eliminate duplicates Z: 17 26.052 2.160 0.392 0.914 1.000 0.938 CB 1.533 17 residues pruned to eliminate duplicates Z: 12 18.326 2.189 0.672 0.894 0.909 0.727 CB 1.192 12 residues pruned to eliminate duplicates Z: 39 56.209 2.352 1.072 0.725 0.947 0.763 CB 1.613 39 residues pruned to eliminate duplicates Z: 18 47.946 2.373 0.972 0.893 1.000 0.882 CB 1.785 18 residues pruned to eliminate duplicates Z: 17 35.298 2.191 1.028 0.858 0.938 0.875 CB 1.560 17 residues pruned to eliminate duplicates Z: 17 35.424 2.243 1.343 0.698 0.875 0.625 CB 1.608 17 residues pruned to eliminate duplicates Z: 18 38.993 2.385 0.894 0.890 0.941 0.765 CB 1.600 18 residues pruned to eliminate duplicates Z: 26 35.989 2.215 0.933 0.699 0.880 0.680 CB 1.593 26 residues pruned to eliminate duplicates Z: 14 27.023 2.119 1.006 0.853 0.923 0.462 CB 1.411 14 residues pruned to eliminate duplicates Z: 15 39.983 2.272 1.031 0.945 1.000 0.929 CB 1.602 15 residues pruned to eliminate duplicates Z: 60 85.084 2.404 1.313 0.713 0.966 0.729 CB 1.700 60 residues pruned to eliminate duplicates Z: 61 78.935 2.422 1.127 0.705 0.967 0.800 CB 1.698 61 residues pruned to eliminate duplicates 6 0.829 1.811 -0.241 0.100 0.800 0.600 CB 0.562 ? Z: 20 35.947 2.168 0.964 0.852 0.947 0.842 CB 1.513 20 residues pruned to eliminate duplicates Z: 9 32.013 2.172 1.286 0.739 1.000 0.750 CB 1.840 9 residues pruned to eliminate duplicates Z: 15 60.141 2.450 1.348 0.920 1.000 0.929 CB 1.967 15 residues pruned to eliminate duplicates Z: 80 76.992 2.359 1.049 0.699 0.924 0.759 CB 1.618 80 residues pruned to eliminate duplicates Z: 13 29.780 2.296 0.623 0.904 1.000 0.833 CB 1.643 13 residues pruned to eliminate duplicates Z: 61 80.339 2.392 1.215 0.704 0.967 0.767 CB 1.683 61 residues pruned to eliminate duplicates Z: 20 27.094 2.202 0.900 0.669 0.895 0.632 CB 1.421 20 residues pruned to eliminate duplicates Z: 60 84.845 2.458 1.197 0.723 0.966 0.780 CB 1.731 60 residues pruned to eliminate duplicates Z: 58 73.614 2.368 1.057 0.742 0.965 0.754 CB 1.670 58 residues pruned to eliminate duplicates Z: 15 26.020 2.184 0.991 0.572 0.857 0.571 CA 1.741 15 residues pruned to eliminate duplicates Z: 46 59.427 2.281 0.942 0.709 0.978 0.778 CB 1.692 44 residues pruned to eliminate duplicates Z: 61 78.011 2.408 1.199 0.709 0.950 0.717 CB 1.656 61 residues pruned to eliminate duplicates Z: 60 87.065 2.458 1.209 0.724 0.983 0.797 CB 1.736 60 residues pruned to eliminate duplicates Z: 12 37.790 2.277 1.434 0.865 0.909 0.727 CA 1.657 12 residues pruned to eliminate duplicates Z: 16 31.119 2.351 1.053 0.727 0.867 0.667 CB 1.566 16 residues pruned to eliminate duplicates Z: 15 53.108 2.494 1.085 0.927 1.000 1.000 CB 1.914 15 residues pruned to eliminate duplicates Z: 61 81.451 2.419 1.109 0.724 0.983 0.767 CB 1.712 61 residues pruned to eliminate duplicates Z: 8 12.756 1.902 0.778 0.733 0.857 0.429 CA 1.349 8 residues pruned to eliminate duplicates Z: 16 67.227 2.457 1.575 0.911 1.000 0.667 CA 1.944 16 residues pruned to eliminate duplicates Z: 11 24.388 2.346 1.095 0.529 0.900 0.700 CB 1.694 11 residues pruned to eliminate duplicates Z: 6 4.400 1.530 0.602 0.775 1.000 0.800 CB 0.630 Z: 11 30.596 2.410 0.834 0.671 1.000 0.700 CA 1.870 11 residues pruned to eliminate duplicates Z: 13 5.756 1.870 0.496 0.184 0.750 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 9 6.178 1.806 0.478 0.364 0.750 0.500 CA 1.262 9 residues pruned to eliminate duplicates Z: 49 69.703 2.334 1.236 0.706 0.958 0.688 CB 1.668 49 residues pruned to eliminate duplicates Z: 38 55.971 2.242 1.142 0.672 0.946 0.730 CB 1.729 38 residues pruned to eliminate duplicates Z: 6 2.219 1.005 1.037 0.562 0.800 0.200 N 0.571 Z: 13 29.567 2.302 0.887 0.712 0.917 0.750 CA 1.768 13 residues pruned to eliminate duplicates Z: 61 52.506 2.203 0.990 0.670 0.917 0.683 CB 1.443 45 residues pruned to eliminate duplicates Z: 9 5.573 1.626 0.231 0.525 1.000 0.750 CB 0.961 Z: 64 67.142 2.285 1.233 0.648 0.937 0.667 CB 1.542 64 residues pruned to eliminate duplicates Z: 8 19.477 2.396 1.026 0.669 0.857 0.571 CB 1.514 8 residues pruned to eliminate duplicates Z: 61 79.726 2.409 1.155 0.705 0.967 0.783 CB 1.702 61 residues pruned to eliminate duplicates Z: 50 65.443 2.381 1.160 0.661 0.959 0.673 CB 1.632 49 residues pruned to eliminate duplicates Z: 11 27.080 2.356 1.129 0.545 1.000 0.800 CB 1.634 11 residues pruned to eliminate duplicates Z: 16 35.763 2.207 0.938 0.891 1.000 0.933 CB 1.552 16 residues pruned to eliminate duplicates Z: 15 40.605 2.458 0.915 0.885 0.929 0.857 CB 1.793 15 residues pruned to eliminate duplicates Z: 53 70.938 2.346 1.258 0.684 0.923 0.750 CB 1.699 53 residues pruned to eliminate duplicates Z: 56 75.819 2.385 1.238 0.711 0.945 0.782 CB 1.673 56 residues pruned to eliminate duplicates Z: 7 6.156 2.099 0.096 0.400 1.000 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 17 44.872 2.241 1.151 0.895 1.000 0.625 CB 1.667 17 residues pruned to eliminate duplicates Z: 52 62.833 2.284 1.114 0.647 0.941 0.706 CB 1.688 52 residues pruned to eliminate duplicates Z: 33 38.141 2.359 1.059 0.535 0.875 0.562 CB 1.533 33 residues pruned to eliminate duplicates Z: 53 62.241 2.347 0.890 0.692 0.981 0.712 CB 1.664 53 residues pruned to eliminate duplicates Z: 17 62.722 2.276 1.572 0.942 1.000 0.938 CA 1.857 17 residues pruned to eliminate duplicates Z: 11 2.770 1.583 -0.225 0.282 0.900 0.300 O 1.014 Z: 14 22.734 2.240 0.448 0.764 0.923 0.769 CB 1.666 14 residues pruned to eliminate duplicates Z: 12 14.061 1.801 0.614 0.651 0.818 0.364 CB 1.549 12 residues pruned to eliminate duplicates 157 residues left after pruning, divided into chains as follows: A: 77 B: 19 C: 61 CC for partial structure against native data = 45.31 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.805 for dens.mod. cycle 1 = 0.300, Contrast = 0.716, Connect. = 0.824 for dens.mod. cycle 2 = 0.300, Contrast = 0.874, Connect. = 0.848 for dens.mod. cycle 3 = 0.300, Contrast = 0.884, Connect. = 0.850 for dens.mod. cycle 4 = 0.300, Contrast = 0.896, Connect. = 0.851 for dens.mod. cycle 5 = 0.300, Contrast = 0.897, Connect. = 0.852 for dens.mod. cycle 6 = 0.300, Contrast = 0.901, Connect. = 0.853 for dens.mod. cycle 7 = 0.300, Contrast = 0.901, Connect. = 0.854 for dens.mod. cycle 8 = 0.300, Contrast = 0.902, Connect. = 0.854 for dens.mod. cycle 9 = 0.300, Contrast = 0.901, Connect. = 0.855 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1049 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 217 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 49.637 2.434 0.966 0.902 0.938 0.812 CA 1.973 B: 16 67.238 2.546 1.239 0.923 1.000 0.867 CA 2.140 17 residues pruned to eliminate duplicates C: 17 56.845 2.400 1.113 0.912 1.000 0.875 CB 1.985 D: 17 54.460 2.385 1.220 0.859 1.000 0.750 CA 1.892 17 residues pruned to eliminate duplicates E: 17 52.904 2.541 0.922 0.905 1.000 0.812 CB 1.928 F: 19 40.749 2.410 0.845 0.817 0.889 0.722 CB 1.845 19 residues pruned to eliminate duplicates G: 17 50.133 2.425 1.003 0.907 0.938 0.938 CA 1.956 17 residues pruned to eliminate duplicates H: 17 63.080 2.432 1.317 0.904 1.000 0.688 CA 1.993 17 residues pruned to eliminate duplicates I: 17 56.931 2.414 1.078 0.919 1.000 0.750 CB 1.998 17 residues pruned to eliminate duplicates J: 76 94.098 2.490 1.067 0.680 0.947 0.747 CB 1.890 33 residues pruned to eliminate duplicates K: 19 44.087 2.282 1.177 0.847 0.889 0.667 CA 1.746 19 residues pruned to eliminate duplicates L: 16 62.847 2.579 1.201 0.910 1.000 0.933 CA 2.028 17 residues pruned to eliminate duplicates M: 13 28.842 2.381 0.755 0.861 0.917 0.750 CB 1.597 13 residues pruned to eliminate duplicates N: 16 35.148 2.306 0.695 0.905 1.000 1.000 CB 1.652 O: 16 70.137 2.475 1.549 0.933 1.000 0.933 CB 2.004 16 residues pruned to eliminate duplicates P: 13 32.227 2.398 0.838 0.822 0.917 0.833 CB 1.741 13 residues pruned to eliminate duplicates Q: 17 66.385 2.420 1.388 0.934 1.000 0.938 CA 2.003 16 residues pruned to eliminate duplicates R: 17 39.409 2.244 0.892 0.895 1.000 0.812 CB 1.664 16 residues pruned to eliminate duplicates S: 13 28.441 2.313 0.580 0.865 1.000 0.667 CB 1.647 13 residues pruned to eliminate duplicates T: 13 23.013 2.348 0.696 0.858 0.833 0.833 CB 1.474 13 residues pruned to eliminate duplicates U: 16 51.651 2.534 1.025 0.897 1.000 0.867 CB 1.861 16 residues pruned to eliminate duplicates V: 10 26.408 2.369 0.534 0.865 1.000 0.889 CA 1.774 10 residues pruned to eliminate duplicates W: 12 28.146 2.194 0.778 0.858 1.000 0.727 CB 1.601 12 residues pruned to eliminate duplicates X: 76 62.131 2.313 0.799 0.609 0.920 0.733 CB 1.690 46 residues pruned to eliminate duplicates Y: 46 67.012 2.448 0.932 0.676 0.978 0.778 CB 1.837 46 residues pruned to eliminate duplicates Z: 13 27.417 2.426 0.681 0.856 0.917 0.833 CB 1.562 13 residues pruned to eliminate duplicates Z: 17 34.226 2.230 0.666 0.903 1.000 0.875 CB 1.641 17 residues pruned to eliminate duplicates Z: 17 44.271 2.400 0.824 0.890 0.938 0.688 CA 1.941 17 residues pruned to eliminate duplicates Z: 15 68.196 2.626 1.451 0.947 0.929 0.429 CB 2.107 16 residues pruned to eliminate duplicates Z: 17 50.589 2.305 1.148 0.873 1.000 0.625 CB 1.860 17 residues pruned to eliminate duplicates Z: 16 54.112 2.425 1.034 0.908 1.000 0.733 CB 2.012 16 residues pruned to eliminate duplicates Z: 17 58.229 2.419 1.204 0.894 1.000 0.688 CB 1.959 17 residues pruned to eliminate duplicates Z: 18 44.875 2.514 0.815 0.825 0.941 0.824 CB 1.913 18 residues pruned to eliminate duplicates Z: 41 80.021 2.538 1.074 0.722 1.000 0.750 CB 1.966 41 residues pruned to eliminate duplicates Z: 11 33.871 2.339 1.024 0.893 1.000 0.900 CB 1.624 11 residues pruned to eliminate duplicates Z: 16 32.625 2.304 0.613 0.886 1.000 1.000 CB 1.636 16 residues pruned to eliminate duplicates Z: 17 54.540 2.502 0.982 0.933 0.938 0.875 CB 2.047 17 residues pruned to eliminate duplicates Z: 18 49.289 2.341 1.029 0.915 0.941 0.824 CB 1.890 18 residues pruned to eliminate duplicates Z: 13 30.849 2.325 0.645 0.889 1.000 0.833 CB 1.676 13 residues pruned to eliminate duplicates Z: 17 56.611 2.476 1.118 0.922 1.000 0.750 CB 1.898 17 residues pruned to eliminate duplicates Z: 12 29.918 2.153 1.046 0.895 1.000 0.818 CB 1.468 12 residues pruned to eliminate duplicates Z: 16 25.584 2.286 0.277 0.899 1.000 0.933 CB 1.617 16 residues pruned to eliminate duplicates Z: 17 49.969 2.394 0.986 0.877 1.000 0.625 CA 1.908 17 residues pruned to eliminate duplicates Z: 41 83.603 2.547 1.159 0.743 0.975 0.750 CB 1.984 41 residues pruned to eliminate duplicates Z: 16 33.020 2.299 0.632 0.894 1.000 0.933 CB 1.630 16 residues pruned to eliminate duplicates Z: 16 64.797 2.499 1.247 0.933 1.000 0.600 CB 2.079 16 residues pruned to eliminate duplicates Z: 18 47.187 2.456 0.802 0.879 1.000 0.765 CB 1.875 18 residues pruned to eliminate duplicates Z: 15 19.349 1.976 0.691 0.708 0.857 0.571 CB 1.495 15 residues pruned to eliminate duplicates Z: 17 49.362 2.393 0.921 0.889 1.000 0.812 CA 1.932 17 residues pruned to eliminate duplicates Z: 12 25.577 2.080 0.864 0.840 1.000 0.909 CB 1.485 12 residues pruned to eliminate duplicates Z: 10 21.655 2.275 0.277 0.889 1.000 1.000 CB 1.787 10 residues pruned to eliminate duplicates Z: 13 22.906 1.981 0.701 0.834 1.000 0.833 CB 1.471 13 residues pruned to eliminate duplicates Z: 79 79.630 2.417 0.952 0.698 0.936 0.705 CB 1.705 50 residues pruned to eliminate duplicates Z: 62 68.849 2.427 0.933 0.663 0.934 0.656 CB 1.728 62 residues pruned to eliminate duplicates Z: 17 26.758 2.265 0.468 0.886 0.938 0.938 CB 1.548 17 residues pruned to eliminate duplicates Z: 12 19.916 2.070 0.615 0.809 0.909 0.818 CB 1.510 12 residues pruned to eliminate duplicates Z: 61 91.058 2.511 1.062 0.708 0.983 0.717 CB 1.911 61 residues pruned to eliminate duplicates Z: 16 31.785 2.269 0.615 0.919 1.000 0.867 CB 1.578 16 residues pruned to eliminate duplicates Z: 16 39.633 2.306 0.917 0.908 1.000 0.867 CB 1.644 16 residues pruned to eliminate duplicates Z: 16 62.659 2.602 1.053 0.932 1.000 0.933 CA 2.115 16 residues pruned to eliminate duplicates Z: 17 56.540 2.460 1.027 0.929 1.000 0.875 CA 1.984 17 residues pruned to eliminate duplicates Z: 80 79.539 2.393 0.913 0.698 0.937 0.759 CB 1.741 80 residues pruned to eliminate duplicates Z: 11 25.508 2.254 0.700 0.856 0.900 0.800 CB 1.724 11 residues pruned to eliminate duplicates Z: 42 78.984 2.498 1.139 0.713 1.000 0.683 CB 1.903 42 residues pruned to eliminate duplicates Z: 16 64.535 2.547 1.335 0.894 1.000 0.800 CA 2.010 16 residues pruned to eliminate duplicates Z: 17 47.772 2.525 0.984 0.882 0.938 0.750 CB 1.841 17 residues pruned to eliminate duplicates Z: 62 80.293 2.485 0.934 0.688 0.967 0.787 CB 1.862 62 residues pruned to eliminate duplicates Z: 18 60.208 2.332 1.414 0.930 0.941 0.941 CB 1.927 18 residues pruned to eliminate duplicates Z: 12 27.789 2.209 0.937 0.862 1.000 0.727 CB 1.438 13 residues pruned to eliminate duplicates Z: 17 40.649 2.562 0.626 0.852 0.938 0.875 CB 1.925 17 residues pruned to eliminate duplicates Z: 80 78.349 2.397 0.898 0.698 0.949 0.709 CB 1.704 80 residues pruned to eliminate duplicates Z: 19 41.845 2.299 1.026 0.707 1.000 0.778 CB 1.754 19 residues pruned to eliminate duplicates Z: 16 57.715 2.510 1.060 0.911 1.000 0.867 CA 2.042 16 residues pruned to eliminate duplicates Z: 17 39.725 2.538 0.555 0.884 0.938 0.938 CB 1.939 17 residues pruned to eliminate duplicates Z: 11 20.862 2.142 0.764 0.892 0.900 0.700 CB 1.393 11 residues pruned to eliminate duplicates Z: 61 73.543 2.452 0.968 0.689 0.950 0.733 CB 1.742 61 residues pruned to eliminate duplicates Z: 68 70.483 2.389 0.882 0.672 0.925 0.731 CB 1.766 68 residues pruned to eliminate duplicates Z: 16 52.081 2.563 0.875 0.881 1.000 0.867 CA 2.026 16 residues pruned to eliminate duplicates Z: 12 36.939 2.448 0.839 0.889 1.000 0.909 CB 1.781 14 residues pruned to eliminate duplicates Z: 62 74.948 2.440 1.115 0.678 0.918 0.639 CB 1.720 61 residues pruned to eliminate duplicates Z: 20 36.141 2.264 0.856 0.647 1.000 0.737 CB 1.720 20 residues pruned to eliminate duplicates Z: 13 19.997 2.032 0.589 0.847 0.917 0.833 CB 1.449 13 residues pruned to eliminate duplicates Z: 16 43.179 2.572 0.599 0.899 1.000 0.867 CB 1.937 16 residues pruned to eliminate duplicates Z: 34 23.621 1.981 0.568 0.612 0.879 0.697 CB 1.355 34 residues pruned to eliminate duplicates Z: 12 29.953 2.173 1.063 0.865 1.000 0.727 CB 1.476 12 residues pruned to eliminate duplicates Z: 12 18.926 1.990 0.585 0.842 0.909 0.818 CB 1.484 12 residues pruned to eliminate duplicates Z: 17 47.339 2.330 0.968 0.899 1.000 0.875 CA 1.845 17 residues pruned to eliminate duplicates Z: 13 30.277 2.398 0.789 0.858 0.917 0.833 CB 1.637 13 residues pruned to eliminate duplicates Z: 10 38.017 2.455 1.025 0.885 1.000 0.778 CA 1.841 10 residues pruned to eliminate duplicates Z: 62 71.220 2.447 0.922 0.677 0.934 0.721 CB 1.762 62 residues pruned to eliminate duplicates Z: 80 81.878 2.400 0.976 0.699 0.949 0.759 CB 1.706 80 residues pruned to eliminate duplicates Z: 11 21.552 2.274 0.729 0.895 0.900 0.800 CB 1.381 12 residues pruned to eliminate duplicates Z: 19 33.668 2.333 0.889 0.704 0.944 0.833 CB 1.584 17 residues pruned to eliminate duplicates Z: 64 64.885 2.376 0.760 0.683 0.937 0.778 CB 1.764 64 residues pruned to eliminate duplicates Z: 62 81.277 2.468 1.054 0.696 0.934 0.656 CB 1.838 62 residues pruned to eliminate duplicates Z: 41 78.181 2.523 1.111 0.714 1.000 0.775 CB 1.911 41 residues pruned to eliminate duplicates Z: 12 37.080 2.429 1.042 0.902 1.000 0.727 CB 1.608 14 residues pruned to eliminate duplicates Z: 11 32.425 2.284 1.011 0.877 1.000 0.900 CA 1.621 11 residues pruned to eliminate duplicates Z: 77 94.120 2.477 1.098 0.684 0.947 0.737 CB 1.852 77 residues pruned to eliminate duplicates Z: 80 78.977 2.401 0.890 0.712 0.937 0.772 CB 1.725 80 residues pruned to eliminate duplicates Z: 11 17.278 2.013 0.866 0.662 0.800 0.700 CA 1.565 11 residues pruned to eliminate duplicates Z: 61 77.294 2.444 0.917 0.694 0.950 0.717 CB 1.877 61 residues pruned to eliminate duplicates Z: 30 37.228 2.268 0.986 0.668 0.897 0.690 CB 1.465 30 residues pruned to eliminate duplicates Z: 61 83.717 2.515 0.900 0.720 0.967 0.817 CB 1.917 61 residues pruned to eliminate duplicates Z: 62 68.513 2.425 0.944 0.671 0.934 0.656 CB 1.701 62 residues pruned to eliminate duplicates Z: 17 37.942 2.251 0.757 0.915 1.000 1.000 CB 1.695 17 residues pruned to eliminate duplicates Z: 14 30.187 2.289 0.839 0.778 0.923 0.769 CB 1.686 14 residues pruned to eliminate duplicates Z: 17 51.548 2.418 1.084 0.874 1.000 0.875 CB 1.861 17 residues pruned to eliminate duplicates Z: 29 68.562 2.528 1.135 0.748 0.964 0.750 CA 1.995 29 residues pruned to eliminate duplicates Z: 17 50.737 2.398 1.046 0.872 1.000 0.750 CB 1.884 17 residues pruned to eliminate duplicates Z: 11 19.016 2.309 0.719 0.902 0.800 0.700 CB 1.350 11 residues pruned to eliminate duplicates Z: 16 38.404 2.323 0.810 0.906 1.000 0.933 CB 1.676 16 residues pruned to eliminate duplicates Z: 12 27.668 2.136 0.910 0.876 1.000 0.909 CB 1.487 12 residues pruned to eliminate duplicates Z: 18 41.153 2.323 0.680 0.874 1.000 0.706 CB 1.861 18 residues pruned to eliminate duplicates Z: 13 23.676 2.134 0.909 0.794 0.917 0.583 CB 1.414 13 residues pruned to eliminate duplicates Z: 16 48.747 2.505 0.871 0.891 1.000 0.933 CB 1.930 16 residues pruned to eliminate duplicates Z: 13 23.482 2.066 0.807 0.889 0.917 0.750 CB 1.426 13 residues pruned to eliminate duplicates Z: 61 93.247 2.500 1.158 0.726 0.967 0.783 CB 1.883 61 residues pruned to eliminate duplicates Z: 39 53.579 2.410 0.814 0.669 0.947 0.737 CB 1.795 39 residues pruned to eliminate duplicates Z: 16 40.737 2.330 1.056 0.852 0.933 0.200 CB 1.740 16 residues pruned to eliminate duplicates Z: 17 39.471 2.299 1.040 0.764 1.000 0.812 CB 1.664 17 residues pruned to eliminate duplicates Z: 16 32.296 2.271 0.967 0.739 0.933 0.600 CB 1.614 16 residues pruned to eliminate duplicates Z: 16 32.815 2.298 0.639 0.908 1.000 0.933 CB 1.597 16 residues pruned to eliminate duplicates Z: 23 30.467 2.118 0.832 0.564 0.909 0.636 CA 1.730 23 residues pruned to eliminate duplicates Z: 7 5.678 1.676 0.452 0.620 0.667 0.333 CA 1.276 7 residues pruned to eliminate duplicates Z: 17 45.381 2.467 0.673 0.892 1.000 0.938 CB 1.976 17 residues pruned to eliminate duplicates Z: 13 25.466 2.149 1.002 0.818 0.917 0.667 CB 1.414 13 residues pruned to eliminate duplicates Z: 17 46.670 2.486 0.801 0.912 1.000 1.000 CB 1.845 17 residues pruned to eliminate duplicates Z: 61 85.702 2.501 0.982 0.709 0.967 0.717 CB 1.909 61 residues pruned to eliminate duplicates Z: 17 45.557 2.477 0.713 0.911 1.000 1.000 CB 1.901 17 residues pruned to eliminate duplicates Z: 18 28.314 2.192 0.754 0.844 0.882 0.647 CB 1.506 18 residues pruned to eliminate duplicates Z: 62 85.314 2.471 0.986 0.700 0.967 0.754 CB 1.917 62 residues pruned to eliminate duplicates Z: 10 27.201 2.293 0.796 0.872 1.000 0.778 CB 1.605 10 residues pruned to eliminate duplicates Z: 16 24.366 2.271 0.258 0.894 1.000 0.933 CB 1.580 16 residues pruned to eliminate duplicates Z: 14 30.762 2.157 0.937 0.885 1.000 0.846 CB 1.475 14 residues pruned to eliminate duplicates Z: 15 38.905 2.494 0.646 0.867 1.000 0.857 CB 1.853 15 residues pruned to eliminate duplicates Z: 12 36.645 2.363 0.840 0.894 1.000 0.909 CA 1.823 12 residues pruned to eliminate duplicates Z: 14 34.613 2.395 0.836 0.763 0.923 0.846 CA 1.873 14 residues pruned to eliminate duplicates Z: 44 66.124 2.442 1.044 0.680 0.953 0.674 CB 1.796 44 residues pruned to eliminate duplicates Z: 28 61.038 2.498 1.048 0.716 0.963 0.778 CA 1.962 28 residues pruned to eliminate duplicates Z: 17 32.360 2.274 0.557 0.920 1.000 1.000 CB 1.609 17 residues pruned to eliminate duplicates Z: 37 58.190 2.357 1.170 0.687 0.889 0.472 CB 1.797 37 residues pruned to eliminate duplicates Z: 16 71.829 2.593 1.334 0.931 1.000 0.667 CA 2.141 16 residues pruned to eliminate duplicates Z: 16 24.017 2.231 0.667 0.616 0.867 0.733 CA 1.724 16 residues pruned to eliminate duplicates Z: 13 21.304 2.151 0.831 0.798 0.917 0.833 CB 1.312 13 residues pruned to eliminate duplicates Z: 45 55.863 2.247 0.776 0.718 0.977 0.841 CB 1.773 45 residues pruned to eliminate duplicates Z: 29 33.769 2.285 0.948 0.662 0.893 0.536 CB 1.382 28 residues pruned to eliminate duplicates Z: 72 74.037 2.388 0.871 0.661 0.944 0.676 CB 1.795 72 residues pruned to eliminate duplicates Z: 16 31.079 2.287 0.803 0.885 0.933 0.933 CB 1.505 16 residues pruned to eliminate duplicates Z: 28 49.448 2.293 1.031 0.671 0.963 0.778 CA 1.811 28 residues pruned to eliminate duplicates Z: 17 39.793 2.135 1.064 0.931 1.000 0.688 CB 1.578 17 residues pruned to eliminate duplicates Z: 18 20.569 1.998 0.903 0.604 0.882 0.647 CB 1.347 18 residues pruned to eliminate duplicates Z: 10 20.648 2.155 1.055 0.493 0.889 0.778 CA 1.760 10 residues pruned to eliminate duplicates Z: 11 27.980 2.379 1.049 0.535 1.000 0.700 CB 1.753 11 residues pruned to eliminate duplicates Z: 80 74.530 2.386 0.835 0.677 0.949 0.709 CB 1.714 80 residues pruned to eliminate duplicates Z: 59 71.634 2.420 0.788 0.723 0.983 0.776 CB 1.808 59 residues pruned to eliminate duplicates Z: 8 6.112 1.747 0.694 0.401 0.714 0.571 CB 1.212 7 residues pruned to eliminate duplicates Z: 60 71.266 2.467 0.962 0.679 0.932 0.695 CB 1.743 60 residues pruned to eliminate duplicates Z: 67 81.242 2.433 0.989 0.723 0.955 0.712 CB 1.771 67 residues pruned to eliminate duplicates Z: 40 81.155 2.542 1.120 0.731 0.974 0.795 CB 2.011 40 residues pruned to eliminate duplicates Z: 15 40.034 2.396 0.955 0.772 1.000 0.929 CA 1.795 16 residues pruned to eliminate duplicates Z: 12 15.226 1.928 0.518 0.758 0.909 0.818 CB 1.372 12 residues pruned to eliminate duplicates Z: 45 67.143 2.423 1.051 0.672 0.955 0.705 CB 1.821 45 residues pruned to eliminate duplicates Z: 11 25.275 2.475 0.499 0.716 1.000 1.000 CA 1.772 11 residues pruned to eliminate duplicates Z: 8 4.260 1.528 0.341 0.421 0.857 0.429 CB 0.995 Using tripeptides from previous cycle as seeds Z: 13 24.715 1.982 1.016 0.787 1.000 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 56 73.799 2.407 1.093 0.678 0.945 0.691 CB 1.773 16 residues pruned to eliminate duplicates Z: 8 14.741 2.401 0.684 0.901 0.857 0.143 CB 1.148 8 residues pruned to eliminate duplicates Z: 14 32.306 2.434 1.035 0.794 1.000 0.538 CB 1.398 14 residues pruned to eliminate duplicates Z: 62 73.694 2.381 0.916 0.694 0.967 0.689 CB 1.791 62 residues pruned to eliminate duplicates Z: 18 32.666 2.187 0.828 0.793 0.941 0.765 CB 1.629 18 residues pruned to eliminate duplicates Z: 18 32.362 2.195 0.779 0.790 0.941 0.824 CB 1.655 18 residues pruned to eliminate duplicates Z: 63 72.105 2.414 0.832 0.697 0.968 0.710 CB 1.787 63 residues pruned to eliminate duplicates Z: 80 81.501 2.406 0.900 0.696 0.987 0.684 CB 1.699 80 residues pruned to eliminate duplicates Z: 18 33.723 2.204 0.848 0.795 0.941 0.765 CB 1.648 18 residues pruned to eliminate duplicates Z: 79 78.742 2.381 0.957 0.676 0.949 0.667 CB 1.716 78 residues pruned to eliminate duplicates Z: 17 33.793 2.219 0.650 0.922 1.000 0.938 CB 1.623 17 residues pruned to eliminate duplicates Z: 60 71.689 2.413 0.862 0.709 0.932 0.695 CB 1.843 60 residues pruned to eliminate duplicates Z: 80 82.029 2.405 1.016 0.689 0.937 0.747 CB 1.709 80 residues pruned to eliminate duplicates Z: 16 28.969 2.257 0.643 0.882 0.933 0.933 CB 1.564 16 residues pruned to eliminate duplicates Z: 69 70.204 2.396 0.905 0.659 0.926 0.765 CB 1.737 69 residues pruned to eliminate duplicates Z: 79 81.378 2.405 0.968 0.696 0.962 0.769 CB 1.693 79 residues pruned to eliminate duplicates Z: 18 33.025 2.218 0.776 0.802 0.941 0.882 CB 1.660 18 residues pruned to eliminate duplicates Z: 79 78.857 2.407 0.943 0.705 0.949 0.756 CB 1.670 79 residues pruned to eliminate duplicates Z: 16 42.664 2.310 1.063 0.918 1.000 0.867 CB 1.630 16 residues pruned to eliminate duplicates Z: 78 72.983 2.389 0.899 0.656 0.935 0.727 CB 1.696 78 residues pruned to eliminate duplicates Z: 64 68.507 2.396 0.853 0.688 0.937 0.746 CB 1.747 64 residues pruned to eliminate duplicates Z: 79 81.336 2.414 0.947 0.711 0.962 0.718 CB 1.682 79 residues pruned to eliminate duplicates Z: 62 67.170 2.438 0.864 0.664 0.934 0.639 CB 1.740 62 residues pruned to eliminate duplicates Z: 61 71.516 2.459 1.024 0.662 0.917 0.617 CB 1.742 61 residues pruned to eliminate duplicates Z: 62 75.678 2.437 1.026 0.674 0.967 0.672 CB 1.729 62 residues pruned to eliminate duplicates Z: 60 76.830 2.485 0.943 0.695 0.966 0.729 CB 1.794 60 residues pruned to eliminate duplicates Z: 61 73.571 2.439 0.932 0.677 0.983 0.717 CB 1.741 61 residues pruned to eliminate duplicates Z: 80 77.460 2.391 0.879 0.700 0.949 0.722 CB 1.703 80 residues pruned to eliminate duplicates Z: 80 79.365 2.402 0.884 0.704 0.949 0.797 CB 1.726 80 residues pruned to eliminate duplicates Z: 61 71.006 2.448 0.907 0.684 0.933 0.650 CB 1.778 61 residues pruned to eliminate duplicates Z: 80 76.348 2.388 0.904 0.689 0.937 0.759 CB 1.695 80 residues pruned to eliminate duplicates Z: 60 79.249 2.488 1.064 0.695 0.932 0.712 CB 1.804 60 residues pruned to eliminate duplicates Z: 80 80.813 2.400 0.900 0.707 0.962 0.734 CB 1.717 80 residues pruned to eliminate duplicates Z: 61 73.883 2.444 1.004 0.668 0.950 0.617 CB 1.756 61 residues pruned to eliminate duplicates Z: 78 63.453 2.342 0.788 0.623 0.909 0.662 CB 1.691 78 residues pruned to eliminate duplicates Z: 80 78.022 2.390 0.948 0.694 0.937 0.696 CB 1.686 80 residues pruned to eliminate duplicates Z: 80 81.315 2.406 0.903 0.697 0.975 0.734 CB 1.714 80 residues pruned to eliminate duplicates Z: 62 72.872 2.440 0.934 0.675 0.967 0.689 CB 1.740 62 residues pruned to eliminate duplicates Z: 60 81.123 2.482 1.069 0.697 0.949 0.712 CB 1.810 60 residues pruned to eliminate duplicates Z: 18 50.017 2.362 0.934 0.802 1.000 0.824 CB 2.039 18 residues pruned to eliminate duplicates Z: 62 71.386 2.439 0.885 0.669 0.967 0.705 CB 1.757 62 residues pruned to eliminate duplicates Z: 79 80.906 2.425 0.913 0.705 0.949 0.756 CB 1.728 79 residues pruned to eliminate duplicates Z: 80 81.052 2.399 0.915 0.687 0.975 0.759 CB 1.716 80 residues pruned to eliminate duplicates Z: 16 55.632 2.501 1.052 0.914 1.000 0.867 CA 1.980 16 residues pruned to eliminate duplicates Z: 61 76.156 2.450 1.057 0.678 0.950 0.667 CB 1.744 61 residues pruned to eliminate duplicates Z: 62 70.125 2.435 0.952 0.661 0.951 0.607 CB 1.712 62 residues pruned to eliminate duplicates Z: 17 58.708 2.383 1.217 0.907 1.000 0.438 CA 1.974 17 residues pruned to eliminate duplicates Z: 47 60.108 2.426 1.029 0.662 0.935 0.630 CB 1.657 47 residues pruned to eliminate duplicates Z: 80 80.814 2.404 0.899 0.697 0.962 0.734 CB 1.729 80 residues pruned to eliminate duplicates Z: 78 75.645 2.377 0.986 0.643 0.935 0.649 CB 1.708 78 residues pruned to eliminate duplicates Z: 64 67.007 2.397 0.863 0.673 0.921 0.730 CB 1.750 64 residues pruned to eliminate duplicates Z: 80 81.828 2.401 0.964 0.690 0.962 0.722 CB 1.705 80 residues pruned to eliminate duplicates Z: 80 81.960 2.399 0.942 0.714 0.949 0.772 CB 1.717 80 residues pruned to eliminate duplicates Z: 47 61.009 2.430 1.119 0.665 0.913 0.652 CB 1.643 47 residues pruned to eliminate duplicates Z: 80 79.361 2.383 0.991 0.698 0.937 0.684 CB 1.678 80 residues pruned to eliminate duplicates Z: 80 81.022 2.395 0.925 0.702 0.962 0.722 CB 1.709 80 residues pruned to eliminate duplicates Z: 79 79.872 2.412 0.926 0.705 0.949 0.744 CB 1.702 79 residues pruned to eliminate duplicates Z: 63 70.856 2.403 0.911 0.679 0.968 0.726 CB 1.717 63 residues pruned to eliminate duplicates Z: 80 79.105 2.385 0.936 0.682 0.962 0.684 CB 1.695 80 residues pruned to eliminate duplicates Z: 6 6.107 1.750 0.597 0.363 1.000 0.800 CA 1.132 6 residues pruned to eliminate duplicates Z: 62 72.717 2.420 1.024 0.655 0.951 0.639 CB 1.731 62 residues pruned to eliminate duplicates Z: 61 76.190 2.459 1.013 0.673 0.967 0.583 CB 1.752 61 residues pruned to eliminate duplicates Z: 61 73.863 2.457 0.990 0.676 0.950 0.733 CB 1.746 61 residues pruned to eliminate duplicates Z: 80 81.060 2.401 0.946 0.703 0.949 0.722 CB 1.710 80 residues pruned to eliminate duplicates Z: 61 75.142 2.446 0.995 0.683 0.967 0.650 CB 1.739 61 residues pruned to eliminate duplicates Z: 60 76.812 2.473 1.018 0.697 0.949 0.678 CB 1.763 60 residues pruned to eliminate duplicates Z: 62 74.012 2.444 1.016 0.674 0.951 0.738 CB 1.724 62 residues pruned to eliminate duplicates Z: 62 73.960 2.445 1.034 0.663 0.951 0.738 CB 1.722 62 residues pruned to eliminate duplicates Z: 79 80.912 2.415 0.940 0.698 0.949 0.756 CB 1.720 79 residues pruned to eliminate duplicates Z: 80 82.001 2.403 0.920 0.702 0.975 0.734 CB 1.706 80 residues pruned to eliminate duplicates Z: 65 68.715 2.412 0.984 0.657 0.938 0.656 CB 1.655 65 residues pruned to eliminate duplicates Z: 80 77.174 2.393 0.933 0.677 0.937 0.785 CB 1.702 80 residues pruned to eliminate duplicates Z: 80 79.497 2.394 0.972 0.701 0.949 0.722 CB 1.661 80 residues pruned to eliminate duplicates Z: 22 30.066 2.198 0.975 0.637 0.857 0.619 CB 1.551 22 residues pruned to eliminate duplicates Z: 76 94.818 2.493 1.047 0.682 0.973 0.747 CB 1.865 76 residues pruned to eliminate duplicates Z: 19 39.030 2.407 1.028 0.686 0.889 0.667 CB 1.787 17 residues pruned to eliminate duplicates Z: 6 8.099 1.903 1.142 0.350 0.800 0.200 CA 1.306 6 residues pruned to eliminate duplicates Z: 77 95.371 2.479 1.095 0.695 0.947 0.711 CB 1.861 77 residues pruned to eliminate duplicates Z: 14 29.493 2.367 0.832 0.697 1.000 0.769 CB 1.575 14 residues pruned to eliminate duplicates Z: 19 42.940 2.370 0.953 0.705 1.000 0.722 CB 1.815 19 residues pruned to eliminate duplicates Z: 20 40.606 2.364 0.925 0.671 1.000 0.632 CB 1.748 20 residues pruned to eliminate duplicates Z: 57 81.262 2.466 1.155 0.689 0.946 0.732 CB 1.816 57 residues pruned to eliminate duplicates Z: 20 38.125 2.276 1.041 0.659 0.947 0.632 CB 1.714 20 residues pruned to eliminate duplicates Z: 22 30.107 2.124 0.947 0.636 0.952 0.714 CB 1.469 22 residues pruned to eliminate duplicates Z: 24 38.817 2.343 1.011 0.612 0.870 0.565 CB 1.777 24 residues pruned to eliminate duplicates Z: 13 33.189 2.378 0.956 0.852 0.917 0.750 CB 1.663 13 residues pruned to eliminate duplicates Z: 19 37.361 2.381 0.847 0.696 0.944 0.722 CB 1.773 19 residues pruned to eliminate duplicates Z: 19 39.912 2.375 1.022 0.688 0.944 0.722 CB 1.747 19 residues pruned to eliminate duplicates Z: 15 26.678 2.213 0.791 0.771 0.929 0.857 CB 1.524 15 residues pruned to eliminate duplicates Z: 19 38.333 2.393 0.982 0.695 0.944 0.667 CB 1.687 19 residues pruned to eliminate duplicates Z: 60 88.596 2.549 0.913 0.721 1.000 0.746 CB 1.938 60 residues pruned to eliminate duplicates Z: 63 78.221 2.468 0.953 0.688 0.935 0.758 CB 1.854 63 residues pruned to eliminate duplicates Z: 61 87.853 2.526 0.977 0.710 0.967 0.750 CB 1.942 61 residues pruned to eliminate duplicates Z: 61 82.541 2.521 0.894 0.720 0.967 0.700 CB 1.894 61 residues pruned to eliminate duplicates Z: 62 85.110 2.505 0.969 0.708 0.951 0.754 CB 1.923 62 residues pruned to eliminate duplicates Z: 61 85.622 2.514 1.027 0.698 0.950 0.817 CB 1.905 61 residues pruned to eliminate duplicates Z: 82 90.847 2.462 0.929 0.699 0.975 0.765 CB 1.819 82 residues pruned to eliminate duplicates Z: 83 84.563 2.434 0.926 0.674 0.963 0.707 CB 1.762 83 residues pruned to eliminate duplicates Z: 82 86.838 2.450 0.923 0.673 0.975 0.691 CB 1.790 82 residues pruned to eliminate duplicates Z: 60 86.449 2.554 0.953 0.707 0.966 0.763 CB 1.934 60 residues pruned to eliminate duplicates Z: 62 80.748 2.499 0.910 0.699 0.951 0.705 CB 1.899 62 residues pruned to eliminate duplicates Z: 61 88.341 2.528 0.991 0.704 0.983 0.683 CB 1.915 61 residues pruned to eliminate duplicates Z: 62 82.246 2.478 0.926 0.708 0.967 0.738 CB 1.889 62 residues pruned to eliminate duplicates Z: 62 83.302 2.506 0.929 0.705 0.967 0.738 CB 1.893 62 residues pruned to eliminate duplicates Z: 62 83.494 2.499 0.970 0.701 0.967 0.721 CB 1.869 62 residues pruned to eliminate duplicates Z: 61 87.981 2.503 0.969 0.711 0.983 0.800 CB 1.935 61 residues pruned to eliminate duplicates Z: 61 87.260 2.529 0.992 0.727 0.950 0.767 CB 1.919 61 residues pruned to eliminate duplicates Z: 63 87.348 2.456 1.069 0.718 0.968 0.694 CB 1.853 63 residues pruned to eliminate duplicates Z: 56 84.068 2.547 0.909 0.721 0.982 0.800 CB 1.944 56 residues pruned to eliminate duplicates Z: 82 93.421 2.462 1.029 0.695 0.975 0.728 CB 1.783 82 residues pruned to eliminate duplicates Z: 62 88.164 2.499 1.017 0.727 0.967 0.770 CB 1.888 62 residues pruned to eliminate duplicates Z: 61 85.299 2.512 0.932 0.711 0.967 0.767 CB 1.939 61 residues pruned to eliminate duplicates Z: 61 90.805 2.524 1.058 0.710 0.983 0.783 CB 1.897 61 residues pruned to eliminate duplicates Z: 13 26.504 2.304 0.938 0.744 0.917 0.750 CB 1.502 13 residues pruned to eliminate duplicates Z: 61 83.082 2.518 0.988 0.701 0.933 0.733 CB 1.911 61 residues pruned to eliminate duplicates Z: 61 86.698 2.516 0.974 0.718 0.950 0.717 CB 1.947 61 residues pruned to eliminate duplicates Z: 41 73.493 2.533 0.937 0.713 0.975 0.775 CB 2.003 41 residues pruned to eliminate duplicates Z: 42 77.706 2.510 1.039 0.708 1.000 0.732 CB 1.963 42 residues pruned to eliminate duplicates Z: 41 73.991 2.536 1.047 0.691 0.975 0.725 CB 1.940 41 residues pruned to eliminate duplicates Z: 62 86.539 2.476 0.992 0.720 0.984 0.705 CB 1.873 62 residues pruned to eliminate duplicates Z: 40 80.193 2.576 1.063 0.718 0.974 0.821 CB 2.036 40 residues pruned to eliminate duplicates Z: 61 84.346 2.484 0.932 0.715 0.967 0.717 CB 1.932 61 residues pruned to eliminate duplicates Z: 42 74.411 2.505 1.024 0.713 0.976 0.707 CB 1.937 42 residues pruned to eliminate duplicates Z: 41 79.061 2.540 1.073 0.718 0.975 0.750 CB 2.000 41 residues pruned to eliminate duplicates Z: 41 80.205 2.543 1.015 0.726 1.000 0.800 CB 2.019 41 residues pruned to eliminate duplicates Z: 43 72.480 2.491 1.087 0.682 0.952 0.762 CB 1.911 43 residues pruned to eliminate duplicates Z: 63 83.923 2.477 1.026 0.713 0.935 0.774 CB 1.872 63 residues pruned to eliminate duplicates Z: 43 72.407 2.481 1.047 0.686 0.976 0.690 CB 1.901 43 residues pruned to eliminate duplicates Z: 63 76.266 2.445 0.984 0.664 0.952 0.726 CB 1.802 63 residues pruned to eliminate duplicates Z: 44 67.485 2.437 1.035 0.671 0.953 0.721 CB 1.859 44 residues pruned to eliminate duplicates Z: 41 81.816 2.540 1.137 0.703 1.000 0.750 CB 1.981 41 residues pruned to eliminate duplicates Z: 61 87.430 2.512 1.014 0.713 0.967 0.717 CB 1.902 61 residues pruned to eliminate duplicates Z: 43 69.787 2.463 0.961 0.683 0.976 0.690 CB 1.931 43 residues pruned to eliminate duplicates Z: 61 89.982 2.518 0.974 0.714 0.983 0.733 CB 1.959 61 residues pruned to eliminate duplicates Z: 18 54.322 2.361 1.221 0.884 0.941 0.824 CB 1.929 18 residues pruned to eliminate duplicates Z: 61 91.716 2.519 1.075 0.695 0.983 0.717 CB 1.927 61 residues pruned to eliminate duplicates Z: 17 63.775 2.462 1.320 0.885 1.000 0.750 CB 2.015 17 residues pruned to eliminate duplicates Z: 41 75.210 2.491 1.133 0.694 0.950 0.700 CB 1.972 41 residues pruned to eliminate duplicates Z: 62 91.195 2.490 1.154 0.695 0.967 0.721 CB 1.884 62 residues pruned to eliminate duplicates Z: 41 79.700 2.531 1.144 0.698 1.000 0.725 CB 1.939 41 residues pruned to eliminate duplicates Z: 60 98.780 2.524 1.153 0.726 1.000 0.729 CB 1.930 61 residues pruned to eliminate duplicates Z: 6 4.198 1.742 0.772 0.289 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 62 93.411 2.509 1.143 0.724 0.967 0.770 CB 1.880 62 residues pruned to eliminate duplicates Z: 78 85.571 2.425 1.098 0.694 0.922 0.649 CB 1.741 19 residues pruned to eliminate duplicates Z: 7 9.858 1.606 0.676 0.540 1.000 0.500 N 1.438 7 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 70 B: 4 C: 72 D: 4 CC for partial structure against native data = 40.68 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.800 for dens.mod. cycle 1 = 0.300, Contrast = 0.726, Connect. = 0.818 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.845 for dens.mod. cycle 3 = 0.300, Contrast = 0.882, Connect. = 0.847 for dens.mod. cycle 4 = 0.300, Contrast = 0.893, Connect. = 0.849 for dens.mod. cycle 5 = 0.300, Contrast = 0.894, Connect. = 0.850 for dens.mod. cycle 6 = 0.300, Contrast = 0.898, Connect. = 0.851 for dens.mod. cycle 7 = 0.300, Contrast = 0.898, Connect. = 0.852 for dens.mod. cycle 8 = 0.300, Contrast = 0.898, Connect. = 0.853 for dens.mod. cycle 9 = 0.300, Contrast = 0.897, Connect. = 0.853 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1078 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 52.350 2.525 1.043 0.920 0.875 0.812 CA 2.042 B: 17 49.625 2.393 0.996 0.918 0.938 0.750 CA 1.955 17 residues pruned to eliminate duplicates C: 17 50.504 2.430 0.891 0.912 1.000 0.875 CA 1.945 D: 17 64.795 2.529 1.216 0.917 1.000 0.812 CA 2.039 17 residues pruned to eliminate duplicates E: 16 54.869 2.550 0.956 0.899 1.000 0.800 CA 2.030 17 residues pruned to eliminate duplicates F: 17 42.864 2.581 0.747 0.864 0.938 0.875 CB 1.859 G: 17 55.123 2.419 1.026 0.886 1.000 0.688 CB 2.029 17 residues pruned to eliminate duplicates H: 17 50.498 2.414 0.941 0.910 1.000 0.875 CA 1.911 17 residues pruned to eliminate duplicates I: 17 58.864 2.436 1.137 0.910 1.000 0.688 CA 2.005 17 residues pruned to eliminate duplicates J: 17 48.383 2.538 0.736 0.905 1.000 0.875 CA 1.953 16 residues pruned to eliminate duplicates K: 17 52.430 2.415 1.111 0.860 0.938 0.750 CB 2.017 17 residues pruned to eliminate duplicates L: 17 47.145 2.480 0.708 0.897 1.000 0.938 CA 1.992 18 residues pruned to eliminate duplicates M: 16 55.385 2.517 0.994 0.901 1.000 0.800 CA 2.034 16 residues pruned to eliminate duplicates N: 10 30.281 2.441 0.648 0.874 1.000 0.889 CB 1.827 O: 16 65.121 2.616 1.237 0.937 0.933 0.533 CA 2.142 16 residues pruned to eliminate duplicates P: 19 33.577 2.264 1.088 0.704 0.944 0.778 CB 1.471 Q: 17 53.434 2.413 1.170 0.904 0.938 0.750 CA 1.938 17 residues pruned to eliminate duplicates R: 16 71.635 2.603 1.270 0.948 1.000 0.800 CB 2.161 17 residues pruned to eliminate duplicates S: 14 23.828 2.093 0.904 0.907 1.000 0.923 CB 1.178 14 residues pruned to eliminate duplicates T: 11 24.827 2.253 0.819 0.894 1.000 1.000 CB 1.374 10 residues pruned to eliminate duplicates U: 18 54.810 2.336 1.099 0.918 1.000 0.824 CA 1.912 17 residues pruned to eliminate duplicates V: 17 50.458 2.376 1.060 0.861 1.000 0.750 CA 1.894 17 residues pruned to eliminate duplicates W: 16 52.263 2.491 0.901 0.893 1.000 0.733 CA 2.045 16 residues pruned to eliminate duplicates X: 16 31.653 2.311 0.529 0.902 1.000 0.933 CB 1.650 Y: 16 59.845 2.493 1.106 0.918 1.000 0.533 CA 2.075 16 residues pruned to eliminate duplicates Z: 11 21.557 2.289 0.400 0.895 0.900 0.900 CB 1.695 11 residues pruned to eliminate duplicates Z: 12 25.074 2.190 0.711 0.860 1.000 0.818 CB 1.484 12 residues pruned to eliminate duplicates Z: 17 56.509 2.406 1.150 0.895 1.000 0.688 CB 1.958 17 residues pruned to eliminate duplicates Z: 46 60.495 2.403 0.967 0.644 0.911 0.644 CB 1.830 33 residues pruned to eliminate duplicates Z: 15 59.858 2.587 0.999 0.924 1.000 0.643 CB 2.172 15 residues pruned to eliminate duplicates Z: 13 23.592 2.258 0.694 0.864 0.917 0.917 CB 1.424 13 residues pruned to eliminate duplicates Z: 16 30.061 2.285 0.529 0.905 1.000 0.867 CB 1.582 16 residues pruned to eliminate duplicates Z: 17 40.074 2.523 0.444 0.887 1.000 0.938 CA 1.982 17 residues pruned to eliminate duplicates Z: 19 38.418 2.312 1.189 0.747 0.944 0.722 CB 1.519 19 residues pruned to eliminate duplicates Z: 17 32.825 2.255 0.864 0.845 0.938 0.938 CB 1.549 17 residues pruned to eliminate duplicates Z: 13 23.376 2.271 0.618 0.893 0.917 0.833 CB 1.438 13 residues pruned to eliminate duplicates Z: 18 55.339 2.352 1.327 0.878 0.941 0.765 CB 1.892 18 residues pruned to eliminate duplicates Z: 16 57.064 2.526 1.023 0.902 1.000 0.667 CB 2.057 16 residues pruned to eliminate duplicates Z: 16 65.107 2.548 1.284 0.921 1.000 0.733 CA 2.033 16 residues pruned to eliminate duplicates Z: 11 25.062 2.411 0.893 0.888 0.900 0.900 CB 1.390 11 residues pruned to eliminate duplicates Z: 17 53.208 2.473 0.940 0.920 1.000 0.750 CA 1.953 17 residues pruned to eliminate duplicates Z: 15 30.926 2.327 0.574 0.938 1.000 0.929 CB 1.568 15 residues pruned to eliminate duplicates Z: 16 32.787 2.284 0.633 0.894 1.000 0.867 CB 1.628 16 residues pruned to eliminate duplicates Z: 41 81.051 2.514 1.155 0.705 1.000 0.750 CB 1.964 41 residues pruned to eliminate duplicates Z: 20 31.220 2.269 0.904 0.667 0.947 0.737 CB 1.500 Z: 62 72.431 2.413 1.012 0.679 0.951 0.672 CB 1.705 36 residues pruned to eliminate duplicates Z: 18 43.833 2.361 0.875 0.860 0.941 0.706 CA 1.876 18 residues pruned to eliminate duplicates Z: 17 52.050 2.420 0.877 0.930 1.000 0.938 CA 2.003 17 residues pruned to eliminate duplicates Z: 12 29.599 2.167 1.048 0.868 1.000 0.818 CB 1.470 12 residues pruned to eliminate duplicates Z: 16 37.480 2.306 0.818 0.909 1.000 0.800 CB 1.638 16 residues pruned to eliminate duplicates Z: 19 23.077 2.260 0.709 0.689 0.889 0.778 CB 1.333 19 residues pruned to eliminate duplicates Z: 18 49.649 2.339 0.998 0.909 1.000 0.882 CB 1.828 18 residues pruned to eliminate duplicates Z: 18 53.736 2.328 1.106 0.917 1.000 0.647 CB 1.875 18 residues pruned to eliminate duplicates Z: 12 19.397 2.108 0.717 0.814 0.909 0.727 CB 1.352 12 residues pruned to eliminate duplicates Z: 16 31.785 2.294 0.543 0.899 1.000 0.867 CB 1.656 16 residues pruned to eliminate duplicates Z: 17 49.410 2.351 1.034 0.911 1.000 0.875 CA 1.831 17 residues pruned to eliminate duplicates Z: 15 34.538 2.293 0.805 0.938 1.000 1.000 CB 1.551 15 residues pruned to eliminate duplicates Z: 61 87.387 2.478 1.052 0.706 0.983 0.717 CB 1.871 58 residues pruned to eliminate duplicates Z: 16 23.979 2.263 0.206 0.908 1.000 0.933 CB 1.611 16 residues pruned to eliminate duplicates Z: 16 50.282 2.554 0.953 0.898 0.933 0.733 CB 1.995 18 residues pruned to eliminate duplicates Z: 56 83.916 2.476 1.216 0.671 0.945 0.745 CB 1.863 60 residues pruned to eliminate duplicates Z: 60 78.119 2.493 0.945 0.698 0.932 0.780 CB 1.878 60 residues pruned to eliminate duplicates Z: 16 30.875 2.290 0.520 0.902 1.000 0.933 CB 1.633 16 residues pruned to eliminate duplicates Z: 16 29.313 2.210 0.487 0.907 1.000 0.867 CB 1.637 16 residues pruned to eliminate duplicates Z: 16 45.962 2.478 0.816 0.899 1.000 0.733 CB 1.885 16 residues pruned to eliminate duplicates Z: 60 73.014 2.388 0.840 0.715 0.983 0.763 CB 1.811 60 residues pruned to eliminate duplicates Z: 17 49.409 2.410 0.871 0.907 1.000 0.875 CA 1.946 17 residues pruned to eliminate duplicates Z: 17 51.736 2.434 1.000 0.869 1.000 0.812 CA 1.942 17 residues pruned to eliminate duplicates Z: 12 17.423 2.071 0.599 0.804 0.909 0.818 CB 1.338 12 residues pruned to eliminate duplicates Z: 12 22.119 2.086 0.848 0.840 0.909 0.818 CB 1.420 12 residues pruned to eliminate duplicates Z: 61 79.414 2.487 1.038 0.694 0.900 0.750 CB 1.882 61 residues pruned to eliminate duplicates Z: 13 17.450 2.093 0.764 0.770 0.750 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 17 50.277 2.425 0.957 0.880 1.000 0.875 CA 1.918 17 residues pruned to eliminate duplicates Z: 18 38.275 2.441 0.481 0.912 1.000 0.882 CB 1.818 18 residues pruned to eliminate duplicates Z: 79 73.977 2.388 0.823 0.702 0.949 0.756 CB 1.688 77 residues pruned to eliminate duplicates Z: 16 38.168 2.221 1.007 0.829 1.000 0.733 CA 1.663 16 residues pruned to eliminate duplicates Z: 12 22.214 1.990 0.612 0.919 1.000 0.909 CB 1.472 12 residues pruned to eliminate duplicates Z: 17 46.274 2.474 0.635 0.930 1.000 0.875 CA 2.000 17 residues pruned to eliminate duplicates Z: 73 59.447 2.256 0.731 0.667 0.917 0.792 CB 1.677 73 residues pruned to eliminate duplicates Z: 12 19.160 2.117 0.629 0.853 0.909 0.818 CB 1.362 12 residues pruned to eliminate duplicates Z: 16 50.180 2.550 0.809 0.891 1.000 0.800 CA 2.019 16 residues pruned to eliminate duplicates Z: 16 25.060 2.253 0.395 0.870 1.000 0.933 CB 1.502 16 residues pruned to eliminate duplicates Z: 29 30.601 2.300 0.758 0.653 0.893 0.679 CB 1.389 29 residues pruned to eliminate duplicates Z: 62 75.743 2.406 1.022 0.686 0.967 0.705 CB 1.738 62 residues pruned to eliminate duplicates Z: 21 37.338 2.360 0.650 0.787 0.900 0.650 CB 1.851 21 residues pruned to eliminate duplicates Z: 10 9.493 2.014 0.351 0.562 0.778 0.556 CB 1.408 10 residues pruned to eliminate duplicates Z: 16 35.525 2.282 0.740 0.907 1.000 0.933 CB 1.642 16 residues pruned to eliminate duplicates Z: 16 49.296 2.485 0.784 0.903 1.000 0.933 CA 2.046 16 residues pruned to eliminate duplicates Z: 62 70.495 2.424 0.917 0.674 0.967 0.689 CB 1.710 62 residues pruned to eliminate duplicates Z: 64 68.964 2.394 0.905 0.681 0.937 0.730 CB 1.722 65 residues pruned to eliminate duplicates Z: 18 35.578 2.471 0.513 0.836 0.941 0.824 CB 1.835 18 residues pruned to eliminate duplicates Z: 12 20.401 2.102 0.695 0.866 0.909 0.818 CB 1.390 12 residues pruned to eliminate duplicates Z: 16 44.694 2.490 0.789 0.893 1.000 0.667 CB 1.859 16 residues pruned to eliminate duplicates Z: 16 33.775 2.290 0.754 0.894 1.000 0.867 CB 1.557 16 residues pruned to eliminate duplicates Z: 18 36.666 2.475 0.682 0.813 0.882 0.765 CB 1.844 18 residues pruned to eliminate duplicates Z: 80 79.986 2.388 0.937 0.705 0.949 0.734 CB 1.701 79 residues pruned to eliminate duplicates Z: 12 32.437 2.177 1.241 0.845 1.000 0.727 CB 1.491 12 residues pruned to eliminate duplicates Z: 17 39.081 2.515 0.635 0.842 0.938 0.812 CB 1.889 17 residues pruned to eliminate duplicates Z: 12 15.745 1.853 0.716 0.568 0.909 0.636 O 1.539 12 residues pruned to eliminate duplicates Z: 11 19.156 2.211 0.767 0.883 0.900 0.900 CB 1.246 11 residues pruned to eliminate duplicates Z: 60 70.936 2.442 0.934 0.704 0.949 0.712 CB 1.711 60 residues pruned to eliminate duplicates Z: 13 17.559 2.060 0.498 0.842 0.833 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 17 44.834 2.339 0.763 0.895 1.000 0.625 CA 1.949 17 residues pruned to eliminate duplicates Z: 40 79.138 2.554 1.086 0.733 0.974 0.795 CB 1.980 40 residues pruned to eliminate duplicates Z: 11 20.613 2.045 0.597 0.880 1.000 0.900 CB 1.446 11 residues pruned to eliminate duplicates Z: 18 30.000 2.246 0.944 0.679 0.882 0.647 CB 1.602 18 residues pruned to eliminate duplicates Z: 16 34.341 2.275 0.731 0.886 1.000 0.867 CB 1.625 18 residues pruned to eliminate duplicates Z: 16 30.159 2.274 0.544 0.892 1.000 0.933 CB 1.593 16 residues pruned to eliminate duplicates Z: 12 34.352 2.320 1.009 0.878 1.000 0.909 CB 1.612 14 residues pruned to eliminate duplicates Z: 17 28.169 2.245 0.510 0.870 0.938 0.938 CB 1.617 17 residues pruned to eliminate duplicates Z: 13 26.442 2.226 0.904 0.851 0.833 0.667 CB 1.599 13 residues pruned to eliminate duplicates Z: 21 37.703 2.386 0.659 0.760 0.950 0.900 CB 1.778 21 residues pruned to eliminate duplicates Z: 61 68.353 2.406 0.893 0.690 0.933 0.667 CB 1.745 61 residues pruned to eliminate duplicates Z: 13 27.148 2.228 1.018 0.821 0.917 0.750 CB 1.439 13 residues pruned to eliminate duplicates Z: 12 30.873 2.191 1.194 0.885 1.000 0.909 CB 1.398 12 residues pruned to eliminate duplicates Z: 61 73.986 2.391 0.887 0.714 0.967 0.717 CB 1.805 61 residues pruned to eliminate duplicates Z: 17 49.649 2.518 0.872 0.880 1.000 0.875 CB 1.909 17 residues pruned to eliminate duplicates Z: 48 52.418 2.373 0.982 0.652 0.894 0.681 CB 1.580 48 residues pruned to eliminate duplicates Z: 20 31.666 2.246 0.826 0.660 0.947 0.632 CB 1.612 20 residues pruned to eliminate duplicates Z: 18 43.287 2.323 0.844 0.897 1.000 0.882 CB 1.754 18 residues pruned to eliminate duplicates Z: 11 30.694 2.330 1.136 0.855 0.900 0.600 CB 1.599 11 residues pruned to eliminate duplicates Z: 16 37.882 2.290 0.860 0.891 1.000 0.867 CB 1.651 16 residues pruned to eliminate duplicates Z: 16 34.311 2.275 0.707 0.891 1.000 0.933 CB 1.640 16 residues pruned to eliminate duplicates Z: 12 35.960 2.361 1.055 0.899 1.000 0.818 CB 1.597 12 residues pruned to eliminate duplicates Z: 12 23.555 2.153 0.881 0.912 0.909 0.818 CB 1.366 13 residues pruned to eliminate duplicates Z: 6 7.575 1.626 1.035 0.817 1.000 0.600 CB 0.778 Z: 61 85.593 2.466 1.099 0.687 0.967 0.683 CB 1.861 61 residues pruned to eliminate duplicates Z: 13 25.708 2.174 0.836 0.821 0.917 0.667 CB 1.536 12 residues pruned to eliminate duplicates Z: 50 39.445 2.171 0.510 0.581 0.918 0.673 CB 1.732 50 residues pruned to eliminate duplicates Z: 18 44.655 2.489 0.761 0.865 0.941 0.824 CB 1.923 18 residues pruned to eliminate duplicates Z: 61 88.168 2.514 0.954 0.724 0.983 0.783 CB 1.925 59 residues pruned to eliminate duplicates Z: 29 28.258 2.124 0.551 0.638 0.893 0.786 CB 1.595 29 residues pruned to eliminate duplicates Z: 8 2.445 1.506 0.126 0.199 0.714 0.429 CA 1.091 Z: 17 33.861 2.211 0.618 0.890 1.000 0.875 CB 1.702 17 residues pruned to eliminate duplicates Z: 80 73.991 2.384 0.852 0.699 0.937 0.747 CB 1.679 80 residues pruned to eliminate duplicates Z: 13 32.750 2.264 0.801 0.879 1.000 0.833 CA 1.681 13 residues pruned to eliminate duplicates Z: 17 60.898 2.318 1.414 0.937 1.000 0.938 CA 1.893 17 residues pruned to eliminate duplicates Z: 16 39.604 2.198 0.982 0.935 1.000 0.800 CB 1.636 16 residues pruned to eliminate duplicates Z: 61 88.235 2.499 0.987 0.716 0.983 0.767 CB 1.919 61 residues pruned to eliminate duplicates Z: 17 39.719 2.532 0.583 0.849 0.938 0.812 CB 1.958 17 residues pruned to eliminate duplicates Z: 12 14.121 2.028 0.613 0.761 0.818 0.545 CB 1.261 12 residues pruned to eliminate duplicates Z: 50 66.934 2.472 0.837 0.664 0.959 0.735 CB 1.885 50 residues pruned to eliminate duplicates Z: 47 77.916 2.527 1.024 0.731 0.957 0.761 CB 1.908 47 residues pruned to eliminate duplicates Z: 25 43.939 2.381 0.733 0.672 1.000 0.708 CB 1.856 25 residues pruned to eliminate duplicates Z: 16 29.444 2.203 0.864 0.904 1.000 0.800 CB 1.319 16 residues pruned to eliminate duplicates Z: 14 32.016 2.410 0.939 0.568 0.923 0.692 CA 1.927 14 residues pruned to eliminate duplicates Z: 32 36.139 2.218 0.556 0.686 0.935 0.774 CB 1.696 32 residues pruned to eliminate duplicates 6 1.476 1.131 0.276 0.678 0.600 0.600 CB 0.647 ? Z: 15 29.841 2.161 0.908 0.754 1.000 0.857 CB 1.543 15 residues pruned to eliminate duplicates Z: 44 21.334 2.013 0.622 0.465 0.791 0.488 CB 1.305 44 residues pruned to eliminate duplicates Z: 16 48.233 2.539 0.837 0.911 0.933 0.933 CB 2.027 16 residues pruned to eliminate duplicates Z: 73 69.668 2.372 0.833 0.644 0.944 0.667 CB 1.749 73 residues pruned to eliminate duplicates Z: 14 42.396 2.295 1.226 0.928 1.000 0.846 CB 1.611 14 residues pruned to eliminate duplicates Z: 18 35.658 2.292 0.887 0.707 0.941 0.647 CB 1.761 18 residues pruned to eliminate duplicates Z: 12 23.704 1.861 0.969 0.893 1.000 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 78 73.522 2.403 0.779 0.717 0.948 0.727 CB 1.699 78 residues pruned to eliminate duplicates Z: 18 36.399 2.304 0.917 0.687 0.941 0.882 CB 1.788 18 residues pruned to eliminate duplicates Z: 32 30.820 2.214 0.887 0.608 0.871 0.710 CB 1.373 32 residues pruned to eliminate duplicates Z: 11 26.938 2.492 0.610 0.673 1.000 0.900 CA 1.809 11 residues pruned to eliminate duplicates Z: 6 7.501 1.347 0.714 0.727 1.000 0.800 CB 1.183 Z: 10 17.851 2.123 0.568 0.660 1.000 0.667 CA 1.540 10 residues pruned to eliminate duplicates Z: 41 67.865 2.452 1.136 0.634 0.950 0.650 CB 1.902 41 residues pruned to eliminate duplicates Z: 11 25.452 2.171 0.674 0.864 1.000 0.900 CA 1.624 11 residues pruned to eliminate duplicates Z: 59 76.970 2.480 0.960 0.703 0.966 0.741 CB 1.791 59 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 61 73.039 2.417 0.998 0.691 0.967 0.667 CB 1.696 61 residues pruned to eliminate duplicates Z: 6 9.240 1.850 0.791 0.464 1.000 1.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 61 69.674 2.403 0.838 0.704 0.967 0.683 CB 1.750 61 residues pruned to eliminate duplicates Z: 64 65.796 2.344 0.817 0.667 0.968 0.714 CB 1.723 64 residues pruned to eliminate duplicates Z: 41 60.126 2.425 0.996 0.644 0.925 0.625 CB 1.856 41 residues pruned to eliminate duplicates Z: 57 68.515 2.399 0.840 0.704 0.946 0.714 CB 1.820 57 residues pruned to eliminate duplicates Z: 74 80.506 2.376 0.944 0.703 0.973 0.712 CB 1.743 74 residues pruned to eliminate duplicates Z: 56 75.213 2.420 1.013 0.686 0.964 0.636 CB 1.821 56 residues pruned to eliminate duplicates Z: 19 33.362 2.327 0.982 0.694 0.944 0.611 CB 1.511 19 residues pruned to eliminate duplicates Z: 61 73.802 2.436 1.024 0.683 0.933 0.717 CB 1.750 61 residues pruned to eliminate duplicates Z: 80 74.731 2.378 0.857 0.690 0.949 0.684 CB 1.685 80 residues pruned to eliminate duplicates Z: 79 75.729 2.396 0.863 0.694 0.949 0.731 CB 1.696 79 residues pruned to eliminate duplicates Z: 79 77.600 2.385 0.871 0.696 0.974 0.718 CB 1.689 79 residues pruned to eliminate duplicates Z: 78 76.426 2.399 0.823 0.709 0.974 0.714 CB 1.691 78 residues pruned to eliminate duplicates Z: 73 70.877 2.384 0.856 0.656 0.931 0.722 CB 1.755 73 residues pruned to eliminate duplicates Z: 74 67.674 2.366 0.833 0.643 0.932 0.630 CB 1.715 74 residues pruned to eliminate duplicates Z: 75 70.932 2.358 0.888 0.642 0.919 0.662 CB 1.765 75 residues pruned to eliminate duplicates Z: 14 13.431 2.116 0.707 0.399 0.769 0.385 CA 1.491 14 residues pruned to eliminate duplicates Z: 79 73.445 2.374 0.766 0.685 0.987 0.718 CB 1.695 79 residues pruned to eliminate duplicates Z: 21 26.096 2.066 0.615 0.740 0.950 0.800 CB 1.485 21 residues pruned to eliminate duplicates Z: 78 76.652 2.414 0.823 0.709 0.961 0.714 CB 1.708 78 residues pruned to eliminate duplicates Z: 53 69.365 2.377 0.774 0.748 0.981 0.750 CB 1.864 53 residues pruned to eliminate duplicates Z: 80 76.860 2.396 0.826 0.709 0.962 0.772 CB 1.699 80 residues pruned to eliminate duplicates Z: 62 68.434 2.385 0.839 0.692 0.934 0.738 CB 1.794 62 residues pruned to eliminate duplicates Z: 19 26.040 2.155 0.512 0.781 0.889 0.833 CB 1.654 19 residues pruned to eliminate duplicates Z: 22 26.310 2.044 0.674 0.658 1.000 0.810 CB 1.449 22 residues pruned to eliminate duplicates Z: 80 78.227 2.396 0.838 0.701 0.975 0.734 CB 1.707 80 residues pruned to eliminate duplicates Z: 80 73.382 2.388 0.831 0.698 0.924 0.747 CB 1.705 78 residues pruned to eliminate duplicates Z: 16 33.792 2.311 0.611 0.911 1.000 1.000 CB 1.661 16 residues pruned to eliminate duplicates Z: 79 79.739 2.405 0.858 0.708 0.974 0.756 CB 1.716 79 residues pruned to eliminate duplicates Z: 79 76.050 2.404 0.798 0.706 0.962 0.692 CB 1.718 79 residues pruned to eliminate duplicates Z: 80 71.374 2.378 0.855 0.686 0.911 0.646 CB 1.684 80 residues pruned to eliminate duplicates Z: 79 78.027 2.399 0.878 0.700 0.962 0.744 CB 1.701 79 residues pruned to eliminate duplicates Z: 80 78.249 2.396 0.824 0.705 0.975 0.734 CB 1.716 80 residues pruned to eliminate duplicates Z: 19 30.113 2.180 0.576 0.805 0.944 0.889 CB 1.677 19 residues pruned to eliminate duplicates Z: 80 75.259 2.394 0.900 0.697 0.911 0.709 CB 1.706 80 residues pruned to eliminate duplicates Z: 80 80.007 2.392 0.902 0.702 0.962 0.759 CB 1.711 80 residues pruned to eliminate duplicates Z: 79 80.277 2.407 0.937 0.697 0.949 0.731 CB 1.717 79 residues pruned to eliminate duplicates Z: 79 75.577 2.395 0.774 0.706 0.962 0.744 CB 1.737 79 residues pruned to eliminate duplicates Z: 80 74.642 2.389 0.853 0.706 0.924 0.785 CB 1.702 80 residues pruned to eliminate duplicates Z: 62 69.553 2.424 0.838 0.693 0.951 0.754 CB 1.763 62 residues pruned to eliminate duplicates Z: 42 64.898 2.519 0.884 0.694 0.951 0.683 CB 1.880 42 residues pruned to eliminate duplicates Z: 61 66.263 2.419 0.872 0.662 0.950 0.717 CB 1.711 61 residues pruned to eliminate duplicates Z: 80 76.398 2.388 0.821 0.702 0.975 0.696 CB 1.686 80 residues pruned to eliminate duplicates Z: 80 80.482 2.395 0.927 0.708 0.949 0.759 CB 1.711 79 residues pruned to eliminate duplicates Z: 12 26.111 2.083 0.931 0.841 1.000 0.636 CB 1.460 12 residues pruned to eliminate duplicates Z: 61 74.974 2.427 0.892 0.712 0.983 0.750 CB 1.769 62 residues pruned to eliminate duplicates Z: 12 19.682 2.089 0.854 0.758 0.818 0.818 CB 1.488 12 residues pruned to eliminate duplicates Z: 64 63.532 2.377 0.780 0.681 0.937 0.746 CB 1.711 64 residues pruned to eliminate duplicates Z: 60 72.452 2.456 0.937 0.684 0.949 0.695 CB 1.765 60 residues pruned to eliminate duplicates Z: 60 71.859 2.446 0.914 0.680 0.966 0.695 CB 1.753 60 residues pruned to eliminate duplicates Z: 62 71.373 2.400 0.853 0.709 0.967 0.820 CB 1.757 62 residues pruned to eliminate duplicates Z: 79 76.350 2.381 0.847 0.703 0.962 0.718 CB 1.699 79 residues pruned to eliminate duplicates Z: 71 67.474 2.400 0.789 0.652 0.914 0.643 CB 1.784 71 residues pruned to eliminate duplicates Z: 79 78.748 2.397 0.879 0.704 0.962 0.744 CB 1.711 78 residues pruned to eliminate duplicates Z: 17 48.840 2.508 0.809 0.807 1.000 0.750 CA 2.060 17 residues pruned to eliminate duplicates Z: 63 69.490 2.412 0.846 0.696 0.952 0.758 CB 1.742 63 residues pruned to eliminate duplicates Z: 79 76.648 2.398 0.815 0.706 0.962 0.756 CB 1.720 79 residues pruned to eliminate duplicates Z: 80 74.855 2.385 0.865 0.681 0.949 0.722 CB 1.689 80 residues pruned to eliminate duplicates Z: 80 79.817 2.390 0.886 0.709 0.962 0.797 CB 1.713 80 residues pruned to eliminate duplicates Z: 60 75.942 2.463 1.006 0.697 0.949 0.695 CB 1.762 60 residues pruned to eliminate duplicates Z: 80 77.344 2.374 0.913 0.697 0.949 0.633 CB 1.687 80 residues pruned to eliminate duplicates Z: 62 73.376 2.419 1.021 0.682 0.951 0.639 CB 1.710 62 residues pruned to eliminate duplicates Z: 62 70.442 2.426 0.935 0.668 0.951 0.590 CB 1.730 62 residues pruned to eliminate duplicates Z: 61 71.117 2.438 0.959 0.677 0.950 0.650 CB 1.719 61 residues pruned to eliminate duplicates Z: 56 53.677 2.311 0.885 0.610 0.927 0.655 CB 1.614 56 residues pruned to eliminate duplicates Z: 80 81.938 2.394 0.901 0.706 0.975 0.772 CB 1.722 80 residues pruned to eliminate duplicates Z: 61 74.584 2.435 1.009 0.680 0.967 0.617 CB 1.725 61 residues pruned to eliminate duplicates Z: 42 72.820 2.479 0.998 0.713 1.000 0.732 CB 1.893 42 residues pruned to eliminate duplicates Z: 42 71.478 2.486 0.974 0.710 0.976 0.756 CB 1.928 42 residues pruned to eliminate duplicates Z: 41 78.293 2.515 1.139 0.700 0.975 0.800 CB 1.968 41 residues pruned to eliminate duplicates Z: 61 87.598 2.487 1.087 0.698 0.967 0.717 CB 1.881 61 residues pruned to eliminate duplicates Z: 61 84.729 2.475 1.011 0.700 0.950 0.717 CB 1.928 61 residues pruned to eliminate duplicates Z: 18 54.161 2.329 1.200 0.905 1.000 0.882 CB 1.825 18 residues pruned to eliminate duplicates Z: 62 82.866 2.451 0.982 0.701 0.967 0.787 CB 1.880 62 residues pruned to eliminate duplicates Z: 17 69.310 2.503 1.406 0.916 1.000 0.625 CB 2.032 17 residues pruned to eliminate duplicates Z: 41 77.746 2.505 1.169 0.704 0.950 0.800 CB 1.978 41 residues pruned to eliminate duplicates Z: 40 78.006 2.559 1.042 0.720 0.974 0.744 CB 2.010 40 residues pruned to eliminate duplicates Z: 62 81.730 2.467 0.971 0.697 0.951 0.738 CB 1.892 62 residues pruned to eliminate duplicates Z: 41 79.924 2.531 1.109 0.702 1.000 0.775 CB 1.970 41 residues pruned to eliminate duplicates Z: 61 86.300 2.470 1.006 0.688 0.983 0.733 CB 1.925 61 residues pruned to eliminate duplicates Z: 43 66.769 2.425 1.041 0.657 0.976 0.643 CB 1.843 43 residues pruned to eliminate duplicates Z: 41 84.882 2.532 1.179 0.731 1.000 0.650 CB 1.977 41 residues pruned to eliminate duplicates Z: 63 82.420 2.451 1.019 0.670 0.968 0.710 CB 1.869 63 residues pruned to eliminate duplicates Z: 42 79.300 2.491 1.178 0.707 1.000 0.683 CB 1.892 42 residues pruned to eliminate duplicates Z: 40 78.836 2.516 1.189 0.731 0.949 0.795 CB 1.964 40 residues pruned to eliminate duplicates Z: 42 80.050 2.486 1.239 0.700 1.000 0.659 CB 1.872 42 residues pruned to eliminate duplicates Z: 41 78.931 2.509 1.143 0.706 1.000 0.775 CB 1.924 41 residues pruned to eliminate duplicates Z: 42 76.396 2.478 1.106 0.712 0.976 0.707 CB 1.934 42 residues pruned to eliminate duplicates Z: 42 75.544 2.481 1.175 0.688 0.976 0.756 CB 1.886 42 residues pruned to eliminate duplicates Z: 60 89.266 2.500 1.086 0.695 0.983 0.746 CB 1.897 60 residues pruned to eliminate duplicates Z: 6 8.916 1.834 1.184 0.351 1.000 0.400 CA 1.170 6 residues pruned to eliminate duplicates Z: 57 82.538 2.456 1.151 0.676 0.964 0.679 CB 1.841 57 residues pruned to eliminate duplicates Z: 18 42.870 2.428 1.064 0.736 1.000 0.647 CB 1.679 18 residues pruned to eliminate duplicates Z: 76 93.645 2.460 1.077 0.673 0.987 0.680 CB 1.828 76 residues pruned to eliminate duplicates Z: 56 84.733 2.482 1.178 0.669 0.982 0.636 CB 1.841 56 residues pruned to eliminate duplicates Z: 57 79.892 2.461 1.147 0.662 0.946 0.732 CB 1.837 57 residues pruned to eliminate duplicates Z: 20 38.860 2.303 1.076 0.672 1.000 0.526 CB 1.591 20 residues pruned to eliminate duplicates Z: 19 40.640 2.292 1.235 0.697 1.000 0.778 CB 1.562 19 residues pruned to eliminate duplicates Z: 77 90.139 2.441 1.110 0.664 0.947 0.711 CB 1.820 77 residues pruned to eliminate duplicates Z: 53 82.057 2.477 1.206 0.679 0.962 0.654 CB 1.837 53 residues pruned to eliminate duplicates Z: 14 33.962 2.520 1.155 0.780 0.846 0.308 CB 1.601 14 residues pruned to eliminate duplicates Z: 35 51.054 2.436 0.766 0.690 0.912 0.706 CB 1.875 35 residues pruned to eliminate duplicates Z: 77 90.721 2.494 1.046 0.705 0.934 0.737 CB 1.812 61 residues pruned to eliminate duplicates Z: 18 37.878 2.507 0.442 0.765 0.941 0.824 CA 2.134 18 residues pruned to eliminate duplicates Z: 61 81.110 2.493 0.909 0.716 0.933 0.750 CB 1.938 61 residues pruned to eliminate duplicates Z: 61 85.741 2.508 0.882 0.693 1.000 0.717 CB 1.965 61 residues pruned to eliminate duplicates Z: 76 82.121 2.473 0.954 0.672 0.907 0.733 CB 1.847 76 residues pruned to eliminate duplicates Z: 20 44.232 2.435 0.869 0.743 0.895 0.737 CB 2.004 20 residues pruned to eliminate duplicates Z: 62 81.546 2.478 0.860 0.710 0.984 0.738 CB 1.904 62 residues pruned to eliminate duplicates Z: 20 46.846 2.486 0.832 0.764 0.947 0.684 CB 1.970 20 residues pruned to eliminate duplicates Z: 63 79.507 2.447 0.941 0.683 0.968 0.677 CB 1.856 63 residues pruned to eliminate duplicates Z: 60 84.272 2.521 0.959 0.707 0.949 0.712 CB 1.938 60 residues pruned to eliminate duplicates Z: 74 84.629 2.458 0.928 0.674 0.945 0.671 CB 1.883 74 residues pruned to eliminate duplicates Z: 62 83.832 2.480 0.970 0.695 0.967 0.738 CB 1.900 62 residues pruned to eliminate duplicates Z: 62 77.623 2.471 0.904 0.683 0.934 0.705 CB 1.911 62 residues pruned to eliminate duplicates Z: 62 76.886 2.472 0.917 0.673 0.934 0.738 CB 1.895 62 residues pruned to eliminate duplicates Z: 62 82.214 2.474 0.991 0.698 0.951 0.689 CB 1.877 62 residues pruned to eliminate duplicates Z: 62 76.186 2.484 0.906 0.685 0.918 0.770 CB 1.894 62 residues pruned to eliminate duplicates Z: 62 77.595 2.470 0.878 0.699 0.951 0.754 CB 1.880 62 residues pruned to eliminate duplicates Z: 19 48.044 2.512 0.743 0.793 1.000 0.833 CB 2.000 19 residues pruned to eliminate duplicates Z: 62 72.835 2.433 0.859 0.672 0.934 0.672 CB 1.882 62 residues pruned to eliminate duplicates Z: 61 79.045 2.492 0.917 0.710 0.917 0.717 CB 1.926 61 residues pruned to eliminate duplicates Z: 63 81.943 2.438 1.008 0.672 0.952 0.726 CB 1.906 63 residues pruned to eliminate duplicates Z: 41 80.090 2.530 1.146 0.698 0.975 0.725 CB 1.997 41 residues pruned to eliminate duplicates Z: 42 75.649 2.476 1.065 0.692 1.000 0.756 CB 1.940 42 residues pruned to eliminate duplicates Z: 41 75.830 2.524 1.080 0.694 0.975 0.775 CB 1.962 41 residues pruned to eliminate duplicates Z: 78 94.274 2.454 1.041 0.700 0.961 0.714 CB 1.861 77 residues pruned to eliminate duplicates Z: 12 31.046 2.286 1.304 0.736 0.909 0.909 CB 1.581 12 residues pruned to eliminate duplicates Z: 38 72.522 2.544 1.081 0.678 0.973 0.784 CB 1.964 38 residues pruned to eliminate duplicates Z: 40 81.378 2.565 1.044 0.725 1.000 0.821 CB 2.029 40 residues pruned to eliminate duplicates Z: 42 67.734 2.475 1.002 0.686 0.951 0.683 CB 1.892 42 residues pruned to eliminate duplicates Z: 41 71.506 2.518 0.996 0.730 0.925 0.875 CB 1.977 41 residues pruned to eliminate duplicates Z: 61 83.596 2.493 0.959 0.711 0.950 0.733 CB 1.921 61 residues pruned to eliminate duplicates Z: 43 77.894 2.416 1.188 0.711 0.976 0.738 CB 1.923 43 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 80 B: 73 CC for partial structure against native data = 43.97 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.802 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.820 for dens.mod. cycle 2 = 0.300, Contrast = 0.874, Connect. = 0.847 for dens.mod. cycle 3 = 0.300, Contrast = 0.882, Connect. = 0.849 for dens.mod. cycle 4 = 0.300, Contrast = 0.892, Connect. = 0.851 for dens.mod. cycle 5 = 0.300, Contrast = 0.893, Connect. = 0.851 for dens.mod. cycle 6 = 0.300, Contrast = 0.896, Connect. = 0.852 for dens.mod. cycle 7 = 0.300, Contrast = 0.896, Connect. = 0.853 for dens.mod. cycle 8 = 0.300, Contrast = 0.897, Connect. = 0.853 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.853 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1101 peaks > 0.5 sigma used to seed fragment search Space for about 256 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 40.738 2.350 0.882 0.868 0.882 0.706 CA 1.851 B: 17 51.463 2.444 0.887 0.915 1.000 0.812 CB 1.972 18 residues pruned to eliminate duplicates C: 19 48.251 2.256 0.988 0.891 1.000 0.889 CB 1.824 18 residues pruned to eliminate duplicates D: 16 60.049 2.626 1.020 0.912 1.000 0.667 CA 2.070 E: 17 57.697 2.464 1.145 0.899 1.000 0.812 CA 1.951 16 residues pruned to eliminate duplicates F: 17 39.527 2.529 0.703 0.849 0.938 0.875 CB 1.814 G: 17 49.175 2.409 0.881 0.912 1.000 0.688 CA 1.921 19 residues pruned to eliminate duplicates H: 17 44.581 2.479 0.794 0.898 1.000 0.750 CB 1.793 17 residues pruned to eliminate duplicates I: 17 49.726 2.353 0.954 0.944 1.000 0.938 CA 1.872 17 residues pruned to eliminate duplicates J: 17 57.955 2.430 1.144 0.909 1.000 0.625 CA 1.973 17 residues pruned to eliminate duplicates K: 16 64.056 2.599 1.249 0.899 1.000 0.800 CA 2.022 17 residues pruned to eliminate duplicates L: 13 27.479 2.264 0.617 0.891 1.000 0.833 CB 1.558 M: 16 33.910 2.302 0.620 0.910 1.000 0.867 CB 1.666 N: 12 25.425 2.292 0.573 0.859 1.000 0.909 CB 1.565 O: 12 27.385 2.171 0.781 0.845 1.000 0.909 CB 1.588 P: 15 47.715 2.434 1.211 0.889 0.857 0.714 CA 1.990 15 residues pruned to eliminate duplicates Q: 17 54.101 2.366 1.242 0.909 0.938 0.688 CA 1.930 16 residues pruned to eliminate duplicates R: 17 34.607 2.497 0.435 0.852 0.938 0.812 CB 1.905 17 residues pruned to eliminate duplicates S: 17 43.985 2.350 0.866 0.924 1.000 0.875 CA 1.761 17 residues pruned to eliminate duplicates T: 17 62.208 2.488 1.324 0.938 0.938 0.875 CA 1.995 18 residues pruned to eliminate duplicates U: 11 31.282 2.313 0.819 0.864 1.000 0.900 CB 1.723 11 residues pruned to eliminate duplicates V: 12 24.425 2.190 0.866 0.826 0.909 0.818 CB 1.495 12 residues pruned to eliminate duplicates W: 16 64.536 2.594 1.160 0.916 1.000 0.533 CA 2.100 16 residues pruned to eliminate duplicates X: 20 35.463 2.222 1.074 0.659 0.947 0.684 CB 1.608 15 residues pruned to eliminate duplicates Y: 16 44.703 2.545 0.708 0.898 1.000 1.000 CB 1.899 16 residues pruned to eliminate duplicates Z: 13 28.037 2.271 0.701 0.867 1.000 0.667 CB 1.533 13 residues pruned to eliminate duplicates Z: 18 37.153 2.463 0.567 0.843 0.941 0.824 CA 1.846 18 residues pruned to eliminate duplicates Z: 16 36.501 2.299 0.835 0.901 1.000 0.867 CB 1.595 16 residues pruned to eliminate duplicates Z: 12 27.828 2.155 1.019 0.818 0.909 0.727 CB 1.609 12 residues pruned to eliminate duplicates Z: 18 51.360 2.308 1.051 0.925 1.000 0.824 CB 1.847 18 residues pruned to eliminate duplicates Z: 39 72.535 2.553 0.997 0.696 0.947 0.763 CB 2.036 37 residues pruned to eliminate duplicates Z: 16 29.861 2.309 0.428 0.882 1.000 0.933 CB 1.692 16 residues pruned to eliminate duplicates Z: 17 49.234 2.358 1.026 0.904 1.000 0.875 CA 1.834 17 residues pruned to eliminate duplicates Z: 17 57.098 2.414 1.098 0.932 1.000 0.875 CA 1.968 17 residues pruned to eliminate duplicates Z: 60 82.132 2.456 0.972 0.699 0.966 0.746 CB 1.906 49 residues pruned to eliminate duplicates Z: 17 48.166 2.426 0.932 0.863 1.000 0.812 CA 1.884 17 residues pruned to eliminate duplicates Z: 17 30.837 2.250 0.657 0.859 0.938 0.875 CB 1.623 17 residues pruned to eliminate duplicates Z: 16 36.806 2.321 0.752 0.919 1.000 0.933 CB 1.647 16 residues pruned to eliminate duplicates Z: 17 28.517 2.270 0.512 0.869 0.938 0.938 CB 1.619 17 residues pruned to eliminate duplicates Z: 18 52.681 2.299 1.148 0.916 1.000 0.882 CB 1.827 18 residues pruned to eliminate duplicates Z: 18 57.098 2.325 1.303 0.894 1.000 0.765 CB 1.856 18 residues pruned to eliminate duplicates Z: 59 79.986 2.481 0.877 0.695 0.966 0.707 CB 1.954 59 residues pruned to eliminate duplicates Z: 17 38.579 2.492 0.452 0.902 1.000 0.938 CB 1.900 17 residues pruned to eliminate duplicates Z: 19 32.251 2.312 0.912 0.688 0.944 0.833 CB 1.532 19 residues pruned to eliminate duplicates Z: 17 54.241 2.416 1.008 0.926 1.000 0.625 CA 1.961 17 residues pruned to eliminate duplicates Z: 16 49.744 2.595 0.783 0.901 1.000 0.933 CA 1.981 16 residues pruned to eliminate duplicates Z: 13 21.333 2.216 0.452 0.870 1.000 0.667 CB 1.397 13 residues pruned to eliminate duplicates Z: 17 26.762 2.256 0.466 0.848 0.938 0.875 CB 1.600 17 residues pruned to eliminate duplicates Z: 16 35.088 2.324 0.645 0.904 1.000 0.933 CB 1.689 16 residues pruned to eliminate duplicates Z: 80 78.983 2.400 0.863 0.690 0.962 0.671 CB 1.736 44 residues pruned to eliminate duplicates Z: 12 25.703 2.174 0.869 0.813 0.909 0.818 CB 1.597 12 residues pruned to eliminate duplicates Z: 80 79.810 2.418 0.820 0.705 0.962 0.810 CB 1.759 80 residues pruned to eliminate duplicates Z: 16 32.298 2.307 0.527 0.904 1.000 0.933 CB 1.687 16 residues pruned to eliminate duplicates Z: 60 79.450 2.451 0.979 0.696 0.949 0.780 CB 1.878 59 residues pruned to eliminate duplicates Z: 18 37.145 2.468 0.773 0.818 0.882 0.824 CB 1.770 18 residues pruned to eliminate duplicates Z: 17 30.384 2.257 0.539 0.882 0.938 0.938 CB 1.688 17 residues pruned to eliminate duplicates Z: 15 60.181 2.639 1.129 0.941 0.929 0.857 CA 2.140 15 residues pruned to eliminate duplicates Z: 10 26.273 2.286 0.731 0.853 1.000 0.778 CB 1.636 10 residues pruned to eliminate duplicates Z: 62 78.888 2.418 1.016 0.680 0.951 0.656 CB 1.847 62 residues pruned to eliminate duplicates Z: 17 46.418 2.399 0.815 0.906 1.000 0.938 CA 1.896 17 residues pruned to eliminate duplicates Z: 68 64.553 2.382 0.779 0.652 0.925 0.716 CB 1.745 68 residues pruned to eliminate duplicates Z: 13 21.441 1.974 0.811 0.778 1.000 0.917 CB 1.354 13 residues pruned to eliminate duplicates Z: 9 23.651 2.378 0.566 0.908 1.000 1.000 CB 1.594 9 residues pruned to eliminate duplicates Z: 17 43.275 2.428 0.711 0.867 1.000 0.812 CA 1.904 17 residues pruned to eliminate duplicates Z: 17 44.921 2.328 1.033 0.903 1.000 0.812 CA 1.692 17 residues pruned to eliminate duplicates Z: 12 22.923 2.089 0.697 0.847 1.000 0.818 CB 1.448 12 residues pruned to eliminate duplicates Z: 11 35.054 2.309 1.044 0.873 1.000 0.800 CB 1.710 11 residues pruned to eliminate duplicates Z: 15 18.399 1.846 0.759 0.818 0.929 0.857 CB 1.237 15 residues pruned to eliminate duplicates Z: 61 72.889 2.478 0.887 0.682 0.950 0.767 CB 1.792 61 residues pruned to eliminate duplicates Z: 80 77.600 2.419 0.786 0.716 0.949 0.797 CB 1.751 80 residues pruned to eliminate duplicates Z: 18 38.074 2.408 0.869 0.727 1.000 0.824 CB 1.672 19 residues pruned to eliminate duplicates Z: 11 21.430 2.120 0.569 0.814 1.000 0.900 CB 1.551 11 residues pruned to eliminate duplicates Z: 80 79.185 2.408 0.930 0.687 0.937 0.671 CB 1.724 80 residues pruned to eliminate duplicates Z: 18 38.732 2.438 0.650 0.863 0.941 0.941 CB 1.820 18 residues pruned to eliminate duplicates Z: 29 39.413 2.376 0.990 0.670 0.893 0.679 CB 1.509 29 residues pruned to eliminate duplicates Z: 17 45.630 2.450 0.829 0.891 0.938 0.875 CA 1.952 17 residues pruned to eliminate duplicates Z: 13 22.177 2.329 0.592 0.837 0.917 0.750 CB 1.409 13 residues pruned to eliminate duplicates Z: 12 23.057 2.253 0.940 0.804 0.818 0.727 CB 1.490 12 residues pruned to eliminate duplicates Z: 12 22.640 2.070 0.799 0.848 1.000 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 17 49.603 2.374 0.930 0.939 1.000 0.750 CB 1.881 17 residues pruned to eliminate duplicates Z: 8 9.481 2.148 0.426 0.546 0.714 0.429 CB 1.566 8 residues pruned to eliminate duplicates Z: 62 68.928 2.398 0.851 0.686 0.934 0.770 CB 1.795 62 residues pruned to eliminate duplicates Z: 12 31.528 2.373 0.916 0.890 0.909 0.727 CB 1.655 13 residues pruned to eliminate duplicates Z: 12 31.391 2.308 0.992 0.885 0.909 0.818 CB 1.635 12 residues pruned to eliminate duplicates Z: 11 26.127 2.193 0.903 0.848 1.000 0.700 CB 1.470 11 residues pruned to eliminate duplicates Z: 62 72.936 2.464 0.865 0.674 0.967 0.672 CB 1.790 62 residues pruned to eliminate duplicates Z: 18 26.138 2.206 0.892 0.592 0.882 0.765 CB 1.577 18 residues pruned to eliminate duplicates Z: 61 86.293 2.465 0.962 0.726 0.983 0.783 CB 1.910 59 residues pruned to eliminate duplicates Z: 15 26.811 1.998 0.951 0.906 1.000 0.786 CB 1.307 15 residues pruned to eliminate duplicates Z: 16 23.446 2.198 0.253 0.874 1.000 0.867 CB 1.600 16 residues pruned to eliminate duplicates Z: 12 25.694 2.215 0.764 0.856 0.909 0.818 CA 1.608 13 residues pruned to eliminate duplicates Z: 13 28.496 2.247 1.035 0.852 0.917 0.833 CB 1.452 13 residues pruned to eliminate duplicates Z: 60 84.413 2.491 0.941 0.713 0.983 0.780 CB 1.906 61 residues pruned to eliminate duplicates Z: 12 27.625 2.225 0.708 0.872 1.000 0.818 CA 1.597 12 residues pruned to eliminate duplicates Z: 80 80.729 2.410 0.864 0.700 0.962 0.722 CB 1.752 79 residues pruned to eliminate duplicates Z: 10 22.335 2.294 0.449 0.867 1.000 0.889 CB 1.637 10 residues pruned to eliminate duplicates Z: 42 77.346 2.454 1.178 0.711 0.976 0.756 CB 1.914 42 residues pruned to eliminate duplicates Z: 18 53.426 2.298 1.232 0.897 1.000 0.882 CB 1.808 18 residues pruned to eliminate duplicates Z: 15 47.347 2.636 0.708 0.929 0.929 0.929 CA 2.119 15 residues pruned to eliminate duplicates Z: 77 89.796 2.448 0.952 0.710 0.974 0.711 CB 1.830 77 residues pruned to eliminate duplicates Z: 13 14.877 2.229 0.757 0.439 0.917 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 30 64.389 2.427 1.080 0.731 1.000 0.724 CB 1.923 30 residues pruned to eliminate duplicates Z: 15 52.519 2.567 1.031 0.909 1.000 0.929 CA 1.911 15 residues pruned to eliminate duplicates Z: 17 25.487 2.279 0.619 0.667 0.875 0.750 CB 1.692 17 residues pruned to eliminate duplicates Z: 17 49.759 2.355 1.138 0.921 1.000 0.688 CB 1.739 17 residues pruned to eliminate duplicates Z: 62 73.206 2.451 0.936 0.672 0.951 0.705 CB 1.772 62 residues pruned to eliminate duplicates Z: 13 24.511 2.157 0.765 0.893 0.917 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 28 32.162 2.177 0.539 0.739 0.926 0.815 CB 1.611 28 residues pruned to eliminate duplicates Z: 16 36.357 2.321 0.737 0.899 1.000 0.867 CB 1.664 16 residues pruned to eliminate duplicates Z: 18 41.150 2.429 0.697 0.882 0.941 0.882 CA 1.862 18 residues pruned to eliminate duplicates Z: 16 34.921 2.296 0.664 0.903 1.000 0.933 CB 1.683 16 residues pruned to eliminate duplicates Z: 13 25.059 2.039 1.013 0.859 0.917 0.583 CB 1.415 13 residues pruned to eliminate duplicates Z: 9 6.892 1.634 0.459 0.311 0.875 0.625 N 1.441 Z: 17 41.191 2.408 0.758 0.896 1.000 0.750 CB 1.742 17 residues pruned to eliminate duplicates Z: 16 30.465 2.421 0.437 0.864 0.933 0.867 CB 1.776 16 residues pruned to eliminate duplicates Z: 16 34.037 2.256 0.755 0.884 1.000 0.867 CB 1.604 16 residues pruned to eliminate duplicates Z: 16 39.471 2.220 0.877 0.952 1.000 0.933 CB 1.684 16 residues pruned to eliminate duplicates Z: 39 74.223 2.530 0.958 0.714 1.000 0.789 CB 2.001 39 residues pruned to eliminate duplicates Z: 63 82.147 2.413 1.023 0.700 0.984 0.742 CB 1.809 63 residues pruned to eliminate duplicates Z: 46 54.101 2.331 0.726 0.702 0.933 0.733 CB 1.787 46 residues pruned to eliminate duplicates Z: 31 38.784 2.257 0.621 0.688 0.967 0.800 CB 1.686 31 residues pruned to eliminate duplicates Z: 17 47.114 2.443 0.862 0.909 1.000 0.875 CB 1.837 17 residues pruned to eliminate duplicates Z: 40 76.739 2.520 1.082 0.717 0.974 0.718 CB 1.976 40 residues pruned to eliminate duplicates Z: 14 30.994 2.167 0.627 0.897 1.000 0.846 CA 1.745 14 residues pruned to eliminate duplicates Z: 13 11.843 2.105 0.656 0.819 0.667 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 9 5.683 1.549 0.932 0.398 0.750 0.625 CB 0.997 8 residues pruned to eliminate duplicates Z: 16 37.266 2.329 0.727 0.909 1.000 0.933 CB 1.698 16 residues pruned to eliminate duplicates Z: 80 79.033 2.408 0.876 0.691 0.962 0.709 CB 1.719 80 residues pruned to eliminate duplicates Z: 13 23.581 2.255 0.763 0.885 0.917 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 44 53.216 2.259 0.764 0.691 0.977 0.767 CB 1.750 44 residues pruned to eliminate duplicates Z: 71 73.928 2.410 0.875 0.665 0.943 0.743 CB 1.780 71 residues pruned to eliminate duplicates Z: 17 59.204 2.459 1.162 0.925 1.000 0.750 CA 1.953 17 residues pruned to eliminate duplicates Z: 32 43.845 2.292 0.624 0.729 1.000 0.806 CB 1.721 32 residues pruned to eliminate duplicates Z: 29 39.540 2.307 0.823 0.641 0.893 0.607 CB 1.744 29 residues pruned to eliminate duplicates Z: 11 40.013 2.272 1.226 0.902 1.000 1.000 CB 1.785 11 residues pruned to eliminate duplicates Z: 60 75.723 2.446 0.813 0.713 0.966 0.780 CB 1.896 60 residues pruned to eliminate duplicates Z: 10 35.224 2.571 0.794 0.877 1.000 0.778 CA 1.848 10 residues pruned to eliminate duplicates Z: 6 4.212 1.888 0.179 0.440 0.600 0.400 N 1.500 6 residues pruned to eliminate duplicates Z: 13 31.128 2.085 0.993 0.854 1.000 0.833 CA 1.598 13 residues pruned to eliminate duplicates 6 1.380 1.367 0.238 0.296 0.800 0.600 O 0.573 ? Z: 11 19.423 2.293 0.456 0.656 0.900 0.800 CA 1.769 11 residues pruned to eliminate duplicates Z: 67 73.775 2.367 0.930 0.705 0.955 0.758 CB 1.728 20 residues pruned to eliminate duplicates Z: 9 8.993 1.847 0.419 0.531 0.750 0.750 C 1.568 9 residues pruned to eliminate duplicates Z: 59 71.742 2.497 0.871 0.698 0.948 0.776 CB 1.775 59 residues pruned to eliminate duplicates Z: 7 3.027 1.529 0.519 0.361 0.667 0.500 CB 0.927 Z: 13 24.115 2.110 0.757 0.642 1.000 0.500 CB 1.644 13 residues pruned to eliminate duplicates Z: 10 23.683 2.208 0.936 0.654 1.000 0.778 CA 1.599 10 residues pruned to eliminate duplicates Z: 56 71.174 2.389 1.054 0.691 0.909 0.709 CB 1.806 56 residues pruned to eliminate duplicates Z: 80 76.950 2.424 0.797 0.701 0.937 0.759 CB 1.766 80 residues pruned to eliminate duplicates Z: 13 18.682 1.942 0.695 0.851 1.000 0.750 CB 1.213 13 residues pruned to eliminate duplicates Z: 61 80.692 2.472 0.886 0.711 0.967 0.767 CB 1.909 60 residues pruned to eliminate duplicates Z: 17 13.941 2.091 0.736 0.354 0.812 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 13 23.386 2.033 0.745 0.750 1.000 0.750 CB 1.522 13 residues pruned to eliminate duplicates Z: 16 44.699 2.248 1.108 0.946 1.000 0.867 CB 1.684 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 80 80.055 2.413 0.923 0.691 0.949 0.722 CB 1.717 80 residues pruned to eliminate duplicates Z: 80 80.348 2.422 0.830 0.699 0.962 0.747 CB 1.769 80 residues pruned to eliminate duplicates Z: 80 81.932 2.432 0.828 0.710 0.975 0.759 CB 1.758 80 residues pruned to eliminate duplicates Z: 62 68.490 2.411 0.771 0.709 0.967 0.754 CB 1.756 62 residues pruned to eliminate duplicates Z: 80 80.124 2.427 0.845 0.705 0.962 0.734 CB 1.736 80 residues pruned to eliminate duplicates Z: 80 75.249 2.422 0.739 0.694 0.962 0.797 CB 1.750 80 residues pruned to eliminate duplicates Z: 20 27.454 2.131 0.659 0.716 0.895 0.842 CB 1.637 20 residues pruned to eliminate duplicates Z: 20 29.277 2.196 0.653 0.766 0.947 0.789 CB 1.543 20 residues pruned to eliminate duplicates Z: 62 67.112 2.402 0.795 0.693 0.918 0.689 CB 1.820 62 residues pruned to eliminate duplicates Z: 80 77.339 2.427 0.832 0.703 0.924 0.785 CB 1.760 80 residues pruned to eliminate duplicates Z: 81 76.602 2.407 0.803 0.695 0.963 0.750 CB 1.716 81 residues pruned to eliminate duplicates Z: 80 74.099 2.410 0.809 0.689 0.924 0.722 CB 1.740 80 residues pruned to eliminate duplicates Z: 80 79.926 2.426 0.823 0.707 0.962 0.772 CB 1.752 80 residues pruned to eliminate duplicates Z: 20 28.003 2.142 0.584 0.739 0.947 0.842 CB 1.613 20 residues pruned to eliminate duplicates Z: 80 77.901 2.430 0.813 0.702 0.949 0.747 CB 1.743 80 residues pruned to eliminate duplicates Z: 80 78.270 2.420 0.844 0.696 0.937 0.684 CB 1.761 80 residues pruned to eliminate duplicates Z: 80 80.006 2.424 0.869 0.700 0.949 0.709 CB 1.743 80 residues pruned to eliminate duplicates Z: 80 77.389 2.428 0.785 0.697 0.949 0.734 CB 1.768 80 residues pruned to eliminate duplicates Z: 62 73.152 2.422 0.837 0.714 0.967 0.738 CB 1.792 62 residues pruned to eliminate duplicates Z: 13 27.991 2.177 0.869 0.745 1.000 0.583 CB 1.596 13 residues pruned to eliminate duplicates Z: 80 84.792 2.425 0.885 0.709 0.975 0.747 CB 1.771 80 residues pruned to eliminate duplicates Z: 12 26.423 2.068 0.795 0.830 1.000 0.818 CB 1.614 12 residues pruned to eliminate duplicates Z: 62 74.002 2.425 0.839 0.717 0.984 0.754 CB 1.775 62 residues pruned to eliminate duplicates Z: 61 67.599 2.459 0.874 0.683 0.917 0.733 CB 1.747 61 residues pruned to eliminate duplicates Z: 80 76.957 2.418 0.841 0.702 0.937 0.785 CB 1.728 80 residues pruned to eliminate duplicates Z: 80 80.066 2.418 0.864 0.712 0.949 0.759 CB 1.737 80 residues pruned to eliminate duplicates Z: 62 70.812 2.460 0.913 0.666 0.934 0.689 CB 1.768 62 residues pruned to eliminate duplicates Z: 80 79.341 2.428 0.835 0.698 0.949 0.759 CB 1.762 80 residues pruned to eliminate duplicates Z: 80 81.688 2.424 0.852 0.699 0.975 0.772 CB 1.751 80 residues pruned to eliminate duplicates Z: 80 82.039 2.425 0.868 0.707 0.962 0.772 CB 1.754 80 residues pruned to eliminate duplicates Z: 80 80.284 2.419 0.872 0.689 0.949 0.747 CB 1.767 80 residues pruned to eliminate duplicates Z: 80 81.759 2.425 0.892 0.707 0.949 0.797 CB 1.750 80 residues pruned to eliminate duplicates Z: 62 72.462 2.408 0.828 0.699 0.984 0.721 CB 1.787 62 residues pruned to eliminate duplicates Z: 61 76.236 2.488 0.937 0.676 0.967 0.650 CB 1.796 61 residues pruned to eliminate duplicates Z: 80 79.005 2.421 0.833 0.699 0.949 0.772 CB 1.759 80 residues pruned to eliminate duplicates Z: 60 65.221 2.337 0.842 0.657 0.966 0.729 CB 1.765 60 residues pruned to eliminate duplicates Z: 61 74.630 2.483 0.942 0.682 0.950 0.750 CB 1.779 61 residues pruned to eliminate duplicates Z: 62 69.017 2.413 0.807 0.698 0.951 0.770 CB 1.779 62 residues pruned to eliminate duplicates Z: 80 87.007 2.428 0.957 0.709 0.975 0.823 CB 1.748 80 residues pruned to eliminate duplicates Z: 16 59.135 2.543 1.193 0.922 1.000 0.867 CA 1.926 16 residues pruned to eliminate duplicates Z: 61 68.996 2.394 0.894 0.691 0.917 0.667 CB 1.799 61 residues pruned to eliminate duplicates Z: 62 73.174 2.413 0.857 0.700 0.967 0.770 CB 1.801 62 residues pruned to eliminate duplicates Z: 80 76.602 2.387 0.824 0.673 0.962 0.684 CB 1.754 80 residues pruned to eliminate duplicates Z: 62 74.618 2.466 0.988 0.673 0.934 0.656 CB 1.779 62 residues pruned to eliminate duplicates Z: 60 79.373 2.492 0.984 0.696 0.966 0.661 CB 1.809 60 residues pruned to eliminate duplicates Z: 80 84.521 2.410 0.947 0.695 0.975 0.759 CB 1.739 80 residues pruned to eliminate duplicates Z: 80 79.802 2.418 0.848 0.689 0.962 0.734 CB 1.756 80 residues pruned to eliminate duplicates Z: 80 82.357 2.430 0.844 0.701 0.975 0.633 CB 1.766 80 residues pruned to eliminate duplicates Z: 43 64.232 2.486 0.919 0.686 0.952 0.667 CB 1.839 43 residues pruned to eliminate duplicates Z: 80 81.260 2.409 0.930 0.700 0.949 0.722 CB 1.727 80 residues pruned to eliminate duplicates Z: 80 80.610 2.412 0.912 0.698 0.949 0.696 CB 1.730 80 residues pruned to eliminate duplicates Z: 80 79.068 2.414 0.871 0.692 0.949 0.797 CB 1.741 80 residues pruned to eliminate duplicates Z: 80 80.895 2.420 0.929 0.695 0.937 0.747 CB 1.742 80 residues pruned to eliminate duplicates Z: 80 80.758 2.411 0.869 0.694 0.975 0.696 CB 1.733 80 residues pruned to eliminate duplicates Z: 78 72.757 2.380 0.905 0.677 0.909 0.675 CB 1.708 78 residues pruned to eliminate duplicates Z: 80 82.306 2.415 0.908 0.694 0.962 0.608 CB 1.750 80 residues pruned to eliminate duplicates Z: 80 84.623 2.418 0.928 0.703 0.975 0.759 CB 1.742 80 residues pruned to eliminate duplicates Z: 61 75.871 2.476 0.943 0.683 0.967 0.700 CB 1.780 61 residues pruned to eliminate duplicates Z: 18 36.758 2.402 0.995 0.741 0.941 0.706 CB 1.593 18 residues pruned to eliminate duplicates Z: 80 78.507 2.407 0.867 0.697 0.937 0.722 CB 1.753 80 residues pruned to eliminate duplicates Z: 21 31.454 2.326 0.900 0.624 0.900 0.650 CB 1.573 21 residues pruned to eliminate duplicates Z: 80 79.968 2.420 0.864 0.695 0.962 0.696 CB 1.736 80 residues pruned to eliminate duplicates Z: 80 80.192 2.419 0.922 0.690 0.937 0.785 CB 1.741 80 residues pruned to eliminate duplicates Z: 47 59.402 2.468 0.944 0.659 0.913 0.652 CB 1.725 47 residues pruned to eliminate duplicates Z: 61 74.077 2.454 0.984 0.674 0.950 0.750 CB 1.761 61 residues pruned to eliminate duplicates Z: 18 32.255 2.426 0.813 0.734 0.882 0.706 CB 1.634 18 residues pruned to eliminate duplicates Z: 47 63.937 2.486 0.958 0.664 0.935 0.565 CB 1.779 47 residues pruned to eliminate duplicates Z: 80 79.641 2.413 0.857 0.690 0.962 0.734 CB 1.748 80 residues pruned to eliminate duplicates Z: 47 65.489 2.482 1.015 0.663 0.935 0.717 CB 1.775 47 residues pruned to eliminate duplicates Z: 80 83.255 2.414 0.890 0.697 0.975 0.709 CB 1.761 80 residues pruned to eliminate duplicates Z: 79 76.434 2.420 0.864 0.679 0.936 0.692 CB 1.739 79 residues pruned to eliminate duplicates Z: 20 33.986 2.346 0.931 0.669 0.947 0.737 CB 1.554 20 residues pruned to eliminate duplicates Z: 80 78.547 2.416 0.863 0.689 0.949 0.747 CB 1.739 80 residues pruned to eliminate duplicates Z: 61 79.084 2.415 1.028 0.671 0.967 0.667 CB 1.842 62 residues pruned to eliminate duplicates Z: 14 26.773 2.168 0.799 0.765 1.000 0.769 CB 1.505 14 residues pruned to eliminate duplicates Z: 20 36.573 2.292 0.919 0.688 1.000 0.842 CB 1.606 20 residues pruned to eliminate duplicates Z: 20 38.097 2.301 0.975 0.694 1.000 0.789 CB 1.611 20 residues pruned to eliminate duplicates Z: 77 86.860 2.432 1.025 0.665 0.961 0.737 CB 1.807 62 residues pruned to eliminate duplicates Z: 13 22.921 2.332 0.738 0.866 0.833 0.750 CB 1.434 13 residues pruned to eliminate duplicates Z: 76 89.034 2.484 0.895 0.702 0.947 0.693 CB 1.919 18 residues pruned to eliminate duplicates Z: 13 17.346 2.259 0.436 0.718 0.833 0.667 CB 1.520 13 residues pruned to eliminate duplicates Z: 76 94.100 2.481 0.945 0.701 0.973 0.787 CB 1.926 76 residues pruned to eliminate duplicates Z: 18 37.356 2.430 0.520 0.794 1.000 0.882 CA 1.896 18 residues pruned to eliminate duplicates Z: 61 79.645 2.460 0.914 0.700 0.950 0.733 CB 1.916 61 residues pruned to eliminate duplicates Z: 16 37.711 2.523 0.485 0.898 1.000 0.933 CB 1.860 16 residues pruned to eliminate duplicates Z: 60 80.897 2.492 0.921 0.702 0.966 0.814 CB 1.895 60 residues pruned to eliminate duplicates Z: 61 77.543 2.461 0.831 0.700 0.967 0.750 CB 1.915 61 residues pruned to eliminate duplicates Z: 61 85.140 2.465 0.932 0.710 0.983 0.700 CB 1.940 60 residues pruned to eliminate duplicates Z: 18 36.315 2.402 0.511 0.875 0.941 0.824 CA 1.875 18 residues pruned to eliminate duplicates Z: 61 84.226 2.476 0.936 0.714 0.983 0.717 CB 1.900 61 residues pruned to eliminate duplicates Z: 61 83.130 2.462 0.936 0.695 0.983 0.750 CB 1.916 61 residues pruned to eliminate duplicates Z: 17 39.008 2.486 0.531 0.887 1.000 0.812 CB 1.847 17 residues pruned to eliminate duplicates Z: 78 83.937 2.444 0.896 0.695 0.935 0.688 CB 1.848 78 residues pruned to eliminate duplicates Z: 62 75.284 2.436 0.938 0.680 0.918 0.721 CB 1.885 62 residues pruned to eliminate duplicates Z: 76 84.639 2.460 0.948 0.690 0.947 0.747 CB 1.809 76 residues pruned to eliminate duplicates Z: 61 80.564 2.474 0.875 0.700 0.983 0.783 CB 1.901 61 residues pruned to eliminate duplicates Z: 16 46.381 2.551 0.723 0.896 1.000 0.933 CB 1.951 16 residues pruned to eliminate duplicates Z: 59 73.189 2.420 0.977 0.663 0.914 0.655 CB 1.890 59 residues pruned to eliminate duplicates Z: 60 79.697 2.481 0.900 0.697 0.966 0.797 CB 1.904 60 residues pruned to eliminate duplicates Z: 62 76.339 2.419 0.910 0.685 0.951 0.754 CB 1.878 62 residues pruned to eliminate duplicates Z: 43 71.074 2.471 1.017 0.676 0.976 0.714 CB 1.916 43 residues pruned to eliminate duplicates Z: 75 83.380 2.437 0.914 0.673 0.959 0.784 CB 1.846 75 residues pruned to eliminate duplicates Z: 73 81.492 2.426 0.941 0.671 0.931 0.639 CB 1.871 73 residues pruned to eliminate duplicates Z: 42 69.459 2.437 1.032 0.682 0.976 0.805 CB 1.899 42 residues pruned to eliminate duplicates Z: 41 79.251 2.495 1.127 0.730 0.975 0.750 CB 1.968 41 residues pruned to eliminate duplicates Z: 42 72.113 2.449 1.145 0.669 0.976 0.683 CB 1.879 42 residues pruned to eliminate duplicates Z: 61 78.346 2.447 0.943 0.689 0.933 0.733 CB 1.916 61 residues pruned to eliminate duplicates Z: 41 72.173 2.493 1.007 0.705 0.975 0.800 CB 1.942 41 residues pruned to eliminate duplicates Z: 61 78.791 2.447 0.929 0.692 0.950 0.717 CB 1.904 61 residues pruned to eliminate duplicates Z: 76 90.911 2.485 0.958 0.696 0.947 0.693 CB 1.905 60 residues pruned to eliminate duplicates Z: 11 36.969 2.340 1.195 0.830 1.000 0.700 CB 1.710 11 residues pruned to eliminate duplicates Z: 33 59.837 2.422 0.988 0.749 0.938 0.719 CB 1.877 33 residues pruned to eliminate duplicates Z: 40 71.067 2.519 0.888 0.725 0.974 0.795 CA 2.005 40 residues pruned to eliminate duplicates Z: 61 85.254 2.452 1.038 0.700 0.950 0.733 CB 1.932 61 residues pruned to eliminate duplicates Z: 41 81.397 2.494 1.139 0.729 1.000 0.800 CB 1.963 41 residues pruned to eliminate duplicates Z: 19 45.121 2.306 1.147 0.749 0.944 0.611 CA 1.820 19 residues pruned to eliminate duplicates Z: 41 74.890 2.495 1.042 0.712 0.975 0.725 CB 1.967 41 residues pruned to eliminate duplicates Z: 41 74.790 2.499 1.135 0.723 0.925 0.700 CB 1.959 41 residues pruned to eliminate duplicates Z: 41 76.219 2.499 1.109 0.711 0.950 0.750 CB 1.987 41 residues pruned to eliminate duplicates Z: 61 76.982 2.439 0.952 0.676 0.950 0.750 CB 1.869 61 residues pruned to eliminate duplicates Z: 41 74.303 2.485 1.022 0.712 0.975 0.800 CB 1.979 41 residues pruned to eliminate duplicates Z: 77 90.321 2.466 0.984 0.695 0.961 0.724 CB 1.844 77 residues pruned to eliminate duplicates Z: 78 92.673 2.429 1.010 0.705 0.987 0.714 CB 1.818 78 residues pruned to eliminate duplicates Z: 62 79.533 2.442 0.974 0.706 0.934 0.689 CB 1.874 62 residues pruned to eliminate duplicates Z: 61 81.189 2.458 1.014 0.698 0.950 0.783 CB 1.860 61 residues pruned to eliminate duplicates Z: 40 83.810 2.535 1.163 0.724 1.000 0.795 CB 2.000 40 residues pruned to eliminate duplicates Z: 60 84.085 2.465 1.014 0.690 0.966 0.729 CB 1.918 60 residues pruned to eliminate duplicates Z: 42 73.621 2.456 1.121 0.710 0.951 0.756 CB 1.917 42 residues pruned to eliminate duplicates Z: 61 86.185 2.453 1.003 0.701 0.983 0.783 CB 1.917 61 residues pruned to eliminate duplicates Z: 60 85.467 2.446 1.062 0.687 0.983 0.712 CB 1.891 60 residues pruned to eliminate duplicates Z: 41 71.687 2.462 1.069 0.708 0.975 0.750 CB 1.889 41 residues pruned to eliminate duplicates Z: 42 68.649 2.439 1.072 0.693 0.951 0.683 CB 1.869 42 residues pruned to eliminate duplicates Z: 41 74.013 2.470 1.193 0.707 0.925 0.725 CB 1.935 41 residues pruned to eliminate duplicates Z: 78 87.427 2.441 1.038 0.709 0.909 0.688 CB 1.822 78 residues pruned to eliminate duplicates Z: 76 84.344 2.433 1.067 0.681 0.920 0.680 CB 1.782 76 residues pruned to eliminate duplicates Z: 58 81.073 2.480 1.048 0.678 0.930 0.772 CB 1.929 58 residues pruned to eliminate duplicates Z: 76 86.028 2.456 1.029 0.658 0.933 0.720 CB 1.845 76 residues pruned to eliminate duplicates Z: 53 90.440 2.536 1.210 0.706 0.962 0.731 CB 1.930 53 residues pruned to eliminate duplicates Z: 56 82.910 2.481 1.176 0.671 0.945 0.782 CB 1.871 41 residues pruned to eliminate duplicates Z: 6 6.959 1.980 0.489 0.436 0.800 0.800 C 1.410 6 residues pruned to eliminate duplicates Z: 20 36.608 2.296 1.015 0.646 1.000 0.579 CB 1.584 20 residues pruned to eliminate duplicates Z: 15 26.341 2.347 0.761 0.739 1.000 0.786 CB 1.375 15 residues pruned to eliminate duplicates Z: 21 31.475 2.197 0.886 0.642 0.950 0.750 CB 1.566 21 residues pruned to eliminate duplicates Z: 28 34.234 2.233 0.849 0.538 0.963 0.704 CB 1.597 28 residues pruned to eliminate duplicates 152 residues left after pruning, divided into chains as follows: A: 79 B: 73 CC for partial structure against native data = 44.15 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.650, Connect. = 0.803 for dens.mod. cycle 1 = 0.300, Contrast = 0.722, Connect. = 0.821 for dens.mod. cycle 2 = 0.300, Contrast = 0.897, Connect. = 0.849 for dens.mod. cycle 3 = 0.300, Contrast = 0.901, Connect. = 0.850 for dens.mod. cycle 4 = 0.300, Contrast = 0.914, Connect. = 0.852 for dens.mod. cycle 5 = 0.300, Contrast = 0.915, Connect. = 0.853 for dens.mod. cycle 6 = 0.300, Contrast = 0.919, Connect. = 0.854 for dens.mod. cycle 7 = 0.300, Contrast = 0.918, Connect. = 0.854 for dens.mod. cycle 8 = 0.300, Contrast = 0.919, Connect. = 0.855 for dens.mod. cycle 9 = 0.300, Contrast = 0.918, Connect. = 0.855 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 0.752 0.755 0.743 0.679 0.593 0.509 0.464 0.408 0.866 0.924 0.881 0.852 0.837 0.762 0.655 0.552 0.498 0.438 N 2700 2736 2736 2677 2670 2883 2613 2865 2644 2457 Estimated mean FOM = 0.645 Pseudo-free CC = 67.54 % Best trace (cycle 1 with CC 45.31%) was saved as ./2obp-1.7-parrot-noncs/2obp-1.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.9 - Setup, data input and phasing 11.9 - FFTs and peak-searches 22.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 487.8 - Tripeptide search 4596.1 - Chain tracing 0.0 - NCS analysis 12.6 - B-value refinement for trace 0.5 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:08:20 Total time: 5133.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 85.94 Used memory is bytes: 15153544