++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:11:52 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: ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.ins Phases from ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.phi Native data from ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.hkl Listing output to ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.lst Phases output to ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.phs Poly-Ala trace output to ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 20128 Reflections read from file ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.phi 20128 Reflections read from file ./2fcl-1.6-parrot-hancs/2fcl-1.6-parrot-hancs.hkl 20128 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000397h^2 -0.000516k^2 +0.000773l^2 +0.000181kl -0.000008hl +0.000915hk 511 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 64 x 64 x 73 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.681 = 0.300, Contrast = 0.365, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.436, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.771 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1141 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 27.060 2.170 0.639 0.725 1.000 0.706 CB 1.507 B: 17 27.089 2.330 0.411 0.804 1.000 0.750 CB 1.580 18 residues pruned to eliminate duplicates C: 39 33.548 2.199 0.783 0.490 0.868 0.632 CB 1.615 17 residues pruned to eliminate duplicates D: 12 24.538 2.071 0.558 0.938 1.000 1.000 CA 1.595 E: 19 28.932 2.159 0.581 0.798 0.944 0.667 CB 1.630 F: 14 25.537 2.004 0.694 0.932 1.000 0.923 CB 1.457 12 residues pruned to eliminate duplicates G: 8 14.175 1.949 0.550 0.776 1.000 0.857 CB 1.390 H: 9 20.093 2.036 0.816 0.877 0.875 0.625 CB 1.596 I: 19 33.600 2.166 0.707 0.839 1.000 0.667 CB 1.600 19 residues pruned to eliminate duplicates J: 19 39.235 2.143 1.035 0.823 1.000 0.889 CB 1.603 19 residues pruned to eliminate duplicates K: 17 33.400 2.333 0.705 0.820 0.938 0.812 CB 1.697 17 residues pruned to eliminate duplicates L: 38 24.574 2.067 0.674 0.439 0.865 0.514 CB 1.438 15 residues pruned to eliminate duplicates M: 14 28.529 2.042 0.779 0.875 1.000 0.846 CB 1.584 14 residues pruned to eliminate duplicates N: 17 37.829 2.311 0.899 0.852 0.938 0.750 CB 1.700 17 residues pruned to eliminate duplicates O: 42 41.555 2.194 1.019 0.547 0.951 0.659 CB 1.471 31 residues pruned to eliminate duplicates P: 19 32.256 2.138 0.647 0.868 1.000 0.833 CB 1.577 19 residues pruned to eliminate duplicates Q: 6 11.486 2.153 0.444 0.773 0.800 0.800 CA 1.622 6 residues pruned to eliminate duplicates R: 20 31.386 2.101 0.713 0.833 1.000 0.737 CB 1.500 20 residues pruned to eliminate duplicates S: 9 17.405 2.049 0.551 0.881 0.875 0.875 CB 1.602 9 residues pruned to eliminate duplicates T: 18 39.285 2.237 1.108 0.856 0.941 0.882 CB 1.582 18 residues pruned to eliminate duplicates U: 14 31.567 2.054 0.919 0.885 1.000 0.923 CB 1.604 14 residues pruned to eliminate duplicates V: 69 50.115 2.189 0.753 0.654 0.897 0.618 CB 1.530 46 residues pruned to eliminate duplicates W: 8 24.833 2.281 0.854 0.856 1.000 0.714 CB 1.637 8 residues pruned to eliminate duplicates X: 28 42.783 2.290 1.053 0.618 1.000 0.667 CB 1.567 39 residues pruned to eliminate duplicates Y: 20 35.787 2.084 0.769 0.841 1.000 0.895 CB 1.661 19 residues pruned to eliminate duplicates Z: 9 17.900 2.042 0.514 0.863 0.875 0.750 CA 1.716 9 residues pruned to eliminate duplicates Z: 7 12.586 2.121 0.351 0.741 1.000 0.833 CA 1.446 7 residues pruned to eliminate duplicates Z: 8 13.497 1.880 0.877 0.695 1.000 0.857 CA 1.210 8 residues pruned to eliminate duplicates Z: 8 19.387 2.024 0.624 0.884 1.000 1.000 CB 1.611 8 residues pruned to eliminate duplicates Z: 7 25.180 2.243 0.903 0.867 1.000 1.000 CA 1.762 7 residues pruned to eliminate duplicates Z: 25 38.247 2.332 1.278 0.587 0.958 0.750 CB 1.411 25 residues pruned to eliminate duplicates Z: 39 33.458 2.119 0.962 0.527 0.842 0.658 CB 1.510 39 residues pruned to eliminate duplicates Z: 18 36.756 2.227 0.743 0.868 1.000 0.882 CB 1.678 19 residues pruned to eliminate duplicates Z: 19 31.032 2.167 0.555 0.833 1.000 0.722 CB 1.628 18 residues pruned to eliminate duplicates Z: 14 26.271 2.355 0.597 0.775 0.923 0.769 CB 1.647 14 residues pruned to eliminate duplicates Z: 13 28.363 2.113 0.716 0.924 1.000 1.000 CB 1.585 13 residues pruned to eliminate duplicates Z: 7 9.551 1.979 0.439 0.685 0.833 0.667 CA 1.386 7 residues pruned to eliminate duplicates Z: 17 27.453 2.169 0.924 0.700 1.000 0.688 CB 1.371 17 residues pruned to eliminate duplicates Z: 16 10.026 1.764 0.958 0.387 0.867 0.600 CB 0.975 16 residues pruned to eliminate duplicates Z: 7 6.030 1.653 1.091 0.511 0.667 0.667 CA 1.057 7 residues pruned to eliminate duplicates Z: 29 32.420 2.187 0.757 0.643 0.929 0.786 CB 1.502 22 residues pruned to eliminate duplicates Z: 8 23.672 2.304 0.978 0.868 0.857 0.857 CB 1.675 9 residues pruned to eliminate duplicates Z: 7 7.339 1.967 0.638 0.575 0.667 0.333 CB 1.297 7 residues pruned to eliminate duplicates Z: 16 21.187 1.818 0.638 0.929 1.000 0.867 CB 1.285 16 residues pruned to eliminate duplicates Z: 14 16.645 1.928 0.282 0.943 1.000 1.000 CB 1.294 14 residues pruned to eliminate duplicates Z: 26 33.845 2.215 1.153 0.519 0.920 0.640 CB 1.514 26 residues pruned to eliminate duplicates Z: 17 29.666 2.308 0.665 0.795 0.938 0.812 CB 1.589 17 residues pruned to eliminate duplicates Z: 40 42.465 2.233 0.793 0.660 0.897 0.641 CB 1.632 40 residues pruned to eliminate duplicates Z: 19 27.900 2.146 0.602 0.848 0.944 0.833 CB 1.503 19 residues pruned to eliminate duplicates Z: 13 30.746 2.230 1.159 0.823 0.917 0.750 CB 1.520 13 residues pruned to eliminate duplicates Z: 16 20.373 1.838 0.598 0.920 1.000 0.867 CB 1.261 15 residues pruned to eliminate duplicates Z: 36 34.724 2.149 1.078 0.516 0.914 0.571 CB 1.415 35 residues pruned to eliminate duplicates Z: 8 21.323 1.959 0.884 0.894 1.000 1.000 CA 1.567 8 residues pruned to eliminate duplicates Z: 19 34.395 2.145 1.007 0.822 0.944 0.611 CB 1.508 19 residues pruned to eliminate duplicates Z: 20 31.960 2.098 0.641 0.854 1.000 0.895 CB 1.572 20 residues pruned to eliminate duplicates Z: 36 39.184 2.191 0.758 0.638 0.914 0.714 CB 1.653 36 residues pruned to eliminate duplicates Z: 30 30.063 2.143 0.787 0.584 0.897 0.621 CB 1.501 30 residues pruned to eliminate duplicates Z: 8 8.773 1.870 0.460 0.695 0.857 0.714 CA 1.186 8 residues pruned to eliminate duplicates Z: 10 17.266 1.913 0.534 0.807 1.000 0.778 CA 1.501 10 residues pruned to eliminate duplicates Z: 12 12.384 1.860 0.999 0.383 0.909 0.455 CB 1.250 Z: 18 41.253 2.330 0.847 0.866 1.000 0.706 CB 1.702 18 residues pruned to eliminate duplicates Z: 18 38.966 2.240 0.959 0.826 1.000 0.824 CB 1.623 18 residues pruned to eliminate duplicates Z: 48 43.925 2.205 0.998 0.555 0.915 0.638 CB 1.507 49 residues pruned to eliminate duplicates Z: 10 19.159 1.881 0.914 0.872 0.889 0.889 CA 1.455 10 residues pruned to eliminate duplicates Z: 27 33.968 2.243 0.712 0.688 0.923 0.692 CB 1.582 27 residues pruned to eliminate duplicates Z: 24 36.857 2.209 0.903 0.679 0.913 0.696 CB 1.699 24 residues pruned to eliminate duplicates Z: 44 43.755 2.156 0.875 0.609 0.907 0.651 CB 1.641 44 residues pruned to eliminate duplicates Z: 8 11.998 1.845 0.327 0.829 1.000 0.857 CA 1.393 8 residues pruned to eliminate duplicates Z: 14 28.781 2.042 0.949 0.842 0.923 0.846 CB 1.619 14 residues pruned to eliminate duplicates Z: 19 38.080 2.181 0.972 0.841 0.944 0.722 CB 1.647 19 residues pruned to eliminate duplicates Z: 45 40.921 2.218 0.937 0.583 0.932 0.727 CB 1.423 45 residues pruned to eliminate duplicates Z: 44 37.090 2.168 0.859 0.494 0.977 0.581 CB 1.446 44 residues pruned to eliminate duplicates Z: 17 33.062 2.204 1.092 0.750 0.938 0.500 CB 1.529 17 residues pruned to eliminate duplicates Z: 54 43.919 2.131 0.805 0.675 0.906 0.679 CB 1.474 55 residues pruned to eliminate duplicates Z: 24 37.454 2.305 0.952 0.679 0.913 0.783 CB 1.613 24 residues pruned to eliminate duplicates Z: 66 48.494 2.204 0.851 0.557 0.892 0.631 CB 1.562 66 residues pruned to eliminate duplicates Z: 10 12.305 1.864 0.935 0.372 1.000 0.222 CB 1.304 10 residues pruned to eliminate duplicates Z: 17 27.155 2.316 0.419 0.766 1.000 0.688 CB 1.633 17 residues pruned to eliminate duplicates Z: 38 33.837 2.204 0.960 0.489 0.811 0.514 CB 1.605 40 residues pruned to eliminate duplicates Z: 16 21.946 1.805 0.707 0.935 1.000 0.733 CB 1.281 16 residues pruned to eliminate duplicates Z: 56 47.098 2.193 0.819 0.590 0.945 0.636 CB 1.545 56 residues pruned to eliminate duplicates Z: 45 40.605 2.189 0.948 0.539 0.977 0.568 CB 1.414 72 residues pruned to eliminate duplicates Z: 27 33.841 2.161 0.947 0.594 0.962 0.538 CB 1.500 Z: 36 41.572 2.128 0.761 0.654 0.971 0.743 CB 1.673 36 residues pruned to eliminate duplicates Z: 16 25.261 1.827 0.906 0.941 1.000 0.733 CB 1.300 15 residues pruned to eliminate duplicates Z: 42 37.520 2.193 0.917 0.567 0.927 0.610 CB 1.409 69 residues pruned to eliminate duplicates Z: 17 37.554 2.126 1.016 0.913 1.000 0.750 CB 1.551 17 residues pruned to eliminate duplicates Z: 16 22.611 1.913 0.794 0.914 1.000 0.800 CB 1.203 16 residues pruned to eliminate duplicates Z: 14 22.637 1.951 0.684 0.813 1.000 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 7 9.135 1.882 0.253 0.762 1.000 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 43 40.410 2.182 0.966 0.554 0.929 0.595 CB 1.484 43 residues pruned to eliminate duplicates Z: 17 20.084 1.789 0.744 0.917 1.000 0.875 CB 1.136 17 residues pruned to eliminate duplicates Z: 66 51.702 2.234 0.860 0.609 0.908 0.662 CB 1.534 66 residues pruned to eliminate duplicates Z: 41 42.941 2.198 0.780 0.661 0.950 0.700 CB 1.574 41 residues pruned to eliminate duplicates Z: 41 30.790 2.136 0.873 0.486 0.850 0.500 CB 1.452 41 residues pruned to eliminate duplicates Z: 22 23.255 2.134 0.638 0.619 0.810 0.714 CB 1.603 22 residues pruned to eliminate duplicates Z: 17 27.687 2.218 0.706 0.750 0.938 0.688 CA 1.561 Z: 14 21.699 1.962 0.642 0.850 1.000 0.923 CB 1.384 14 residues pruned to eliminate duplicates Z: 22 25.619 2.256 1.176 0.465 0.762 0.667 CB 1.548 22 residues pruned to eliminate duplicates Z: 44 40.290 2.223 0.969 0.534 0.907 0.558 CB 1.497 44 residues pruned to eliminate duplicates Z: 16 22.850 1.877 0.784 0.928 1.000 0.800 CB 1.234 16 residues pruned to eliminate duplicates Z: 12 27.090 2.195 0.767 0.910 1.000 0.909 CB 1.494 13 residues pruned to eliminate duplicates Z: 50 35.926 2.143 0.808 0.516 0.878 0.449 CB 1.486 50 residues pruned to eliminate duplicates Z: 18 40.473 2.267 0.991 0.874 1.000 0.824 CB 1.583 18 residues pruned to eliminate duplicates Z: 18 31.962 2.223 0.777 0.817 0.941 0.647 CB 1.583 18 residues pruned to eliminate duplicates Z: 47 43.990 2.248 0.973 0.531 0.935 0.609 CB 1.517 47 residues pruned to eliminate duplicates Z: 13 27.601 1.999 0.826 0.839 1.000 0.667 CB 1.630 13 residues pruned to eliminate duplicates Z: 8 10.989 1.794 0.866 0.709 0.857 0.714 CB 1.198 Z: 21 27.208 2.182 0.639 0.703 0.900 0.850 CA 1.571 21 residues pruned to eliminate duplicates Z: 45 37.147 2.112 1.037 0.528 0.932 0.705 CB 1.360 45 residues pruned to eliminate duplicates Z: 42 40.873 2.186 0.748 0.617 0.951 0.634 CB 1.571 42 residues pruned to eliminate duplicates Z: 13 38.889 2.114 1.240 0.862 1.000 0.833 CA 1.741 13 residues pruned to eliminate duplicates Z: 27 23.968 2.093 0.742 0.530 0.885 0.538 CB 1.415 27 residues pruned to eliminate duplicates Z: 15 26.212 1.924 0.872 0.943 1.000 0.929 CB 1.348 16 residues pruned to eliminate duplicates Z: 14 22.508 1.925 0.662 0.825 1.000 0.846 CB 1.473 14 residues pruned to eliminate duplicates Z: 6 21.955 2.180 0.991 0.847 1.000 0.800 CA 1.680 6 residues pruned to eliminate duplicates Z: 8 26.119 2.224 0.834 0.863 1.000 0.857 CB 1.776 8 residues pruned to eliminate duplicates Z: 25 36.066 2.302 0.779 0.684 1.000 0.667 CB 1.518 25 residues pruned to eliminate duplicates Z: 16 13.052 1.985 0.457 0.511 0.800 0.467 CB 1.442 16 residues pruned to eliminate duplicates Z: 14 7.609 1.926 0.576 0.342 0.769 0.615 CB 1.074 19 residues pruned to eliminate duplicates Z: 14 25.787 1.978 0.909 0.932 1.000 0.923 CB 1.323 14 residues pruned to eliminate duplicates Z: 30 35.969 2.152 0.815 0.647 0.931 0.690 CB 1.601 29 residues pruned to eliminate duplicates Z: 7 18.064 2.184 1.257 0.837 1.000 0.833 CB 1.119 7 residues pruned to eliminate duplicates Z: 23 21.427 2.058 0.519 0.693 0.864 0.682 CB 1.418 23 residues pruned to eliminate duplicates Z: 14 17.219 1.945 0.344 0.937 1.000 1.000 CB 1.271 14 residues pruned to eliminate duplicates Z: 7 16.840 1.920 0.802 0.903 1.000 1.000 CA 1.416 7 residues pruned to eliminate duplicates Z: 14 7.337 1.711 0.737 0.332 0.769 0.462 CA 1.070 14 residues pruned to eliminate duplicates Z: 42 40.942 2.177 0.786 0.638 0.951 0.683 CB 1.519 42 residues pruned to eliminate duplicates Z: 19 22.097 2.203 1.090 0.513 0.778 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 6 4.261 1.510 0.549 0.384 1.000 0.600 CB 0.921 Z: 41 31.951 2.183 0.847 0.546 0.875 0.600 CB 1.368 41 residues pruned to eliminate duplicates Z: 15 8.556 1.791 0.639 0.359 0.857 0.500 CB 1.057 Z: 15 17.878 2.201 0.298 0.840 0.857 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 16 24.043 2.266 0.569 0.736 0.867 0.733 CB 1.630 16 residues pruned to eliminate duplicates Z: 17 25.200 2.306 0.525 0.744 0.938 0.750 CB 1.536 17 residues pruned to eliminate duplicates Z: 44 38.852 2.144 1.096 0.560 0.953 0.651 CB 1.305 44 residues pruned to eliminate duplicates Z: 15 24.010 1.878 0.843 0.912 1.000 0.714 CB 1.312 15 residues pruned to eliminate duplicates Z: 13 20.157 2.078 0.582 0.912 1.000 0.500 CB 1.254 13 residues pruned to eliminate duplicates Z: 16 23.802 1.858 0.959 0.924 1.000 0.733 CB 1.186 16 residues pruned to eliminate duplicates Z: 45 33.022 2.124 0.641 0.603 0.886 0.591 CB 1.461 45 residues pruned to eliminate duplicates Z: 6 10.368 2.007 0.474 0.665 1.000 0.600 CB 1.346 6 residues pruned to eliminate duplicates Z: 28 41.855 2.257 1.111 0.611 0.926 0.741 CB 1.643 24 residues pruned to eliminate duplicates Z: 10 11.676 2.232 -0.093 0.891 1.000 1.000 CB 1.383 10 residues pruned to eliminate duplicates Z: 15 16.896 1.832 0.426 0.927 1.000 0.929 CB 1.211 15 residues pruned to eliminate duplicates Z: 16 41.050 2.250 1.029 0.924 1.000 0.933 CB 1.630 16 residues pruned to eliminate duplicates Z: 14 26.607 2.058 0.890 0.882 0.923 0.846 CB 1.486 14 residues pruned to eliminate duplicates Z: 38 33.281 2.117 0.998 0.497 0.919 0.541 CB 1.411 38 residues pruned to eliminate duplicates Z: 32 31.529 2.058 0.764 0.735 0.903 0.806 CB 1.398 32 residues pruned to eliminate duplicates Z: 22 33.621 2.305 0.717 0.672 1.000 0.714 CB 1.581 22 residues pruned to eliminate duplicates Z: 6 2.068 1.237 0.444 0.365 0.800 0.600 CB 0.748 Z: 10 13.563 1.757 0.604 0.895 1.000 0.778 CB 1.150 10 residues pruned to eliminate duplicates Z: 16 33.576 2.179 0.934 0.901 1.000 0.667 CB 1.469 16 residues pruned to eliminate duplicates Z: 14 29.690 1.994 0.983 0.885 1.000 0.538 CB 1.504 14 residues pruned to eliminate duplicates Z: 10 19.946 1.860 0.696 0.909 1.000 1.000 CA 1.496 10 residues pruned to eliminate duplicates Z: 16 19.613 1.860 0.547 0.907 1.000 0.933 CB 1.251 16 residues pruned to eliminate duplicates Z: 42 39.546 2.164 1.032 0.537 0.951 0.659 CB 1.424 42 residues pruned to eliminate duplicates Z: 10 6.639 1.628 1.156 0.520 0.778 0.667 CB 0.795 10 residues pruned to eliminate duplicates Z: 16 16.539 2.089 0.591 0.494 0.800 0.533 CB 1.615 16 residues pruned to eliminate duplicates Z: 15 19.239 1.873 0.624 0.929 1.000 0.929 CB 1.183 15 residues pruned to eliminate duplicates Z: 35 26.682 2.091 0.775 0.498 0.882 0.559 CB 1.400 35 residues pruned to eliminate duplicates Z: 42 42.663 2.273 0.959 0.567 0.976 0.634 CB 1.437 70 residues pruned to eliminate duplicates Z: 16 34.530 2.197 1.003 0.706 1.000 0.800 CB 1.679 16 residues pruned to eliminate duplicates Z: 43 32.328 2.184 0.641 0.561 0.857 0.571 CB 1.531 43 residues pruned to eliminate duplicates Z: 8 3.949 1.465 -0.149 0.721 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 35 41.044 2.178 1.173 0.573 0.971 0.706 CB 1.428 22 residues pruned to eliminate duplicates Z: 9 11.449 1.978 1.485 0.701 1.000 0.750 CB 0.686 9 residues pruned to eliminate duplicates Z: 9 5.217 1.765 0.726 0.473 0.625 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 27 28.398 2.063 0.612 0.640 0.962 0.731 CA 1.528 27 residues pruned to eliminate duplicates Z: 14 23.973 1.937 0.960 0.877 1.000 0.769 CB 1.271 14 residues pruned to eliminate duplicates Z: 41 39.235 2.216 0.677 0.633 0.950 0.550 CB 1.550 41 residues pruned to eliminate duplicates Z: 13 21.013 2.216 0.982 0.548 0.833 0.667 CB 1.582 13 residues pruned to eliminate duplicates Z: 7 3.368 1.338 0.450 0.313 0.833 0.667 C 1.046 7 residues pruned to eliminate duplicates Z: 41 33.067 2.140 0.661 0.513 0.950 0.575 CB 1.527 41 residues pruned to eliminate duplicates Z: 14 31.245 1.968 0.989 0.888 1.000 0.385 CA 1.596 14 residues pruned to eliminate duplicates Z: 75 51.361 2.129 0.941 0.592 0.932 0.635 CB 1.419 75 residues pruned to eliminate duplicates Z: 6 5.141 1.573 0.500 0.753 1.000 0.800 N 0.777 Z: 16 10.319 1.605 0.807 0.419 0.933 0.600 CB 1.072 16 residues pruned to eliminate duplicates 7 0.534 1.011 0.036 0.373 0.667 0.500 CA 0.358 ? Z: 26 34.037 2.213 0.744 0.551 1.000 0.720 CB 1.678 26 residues pruned to eliminate duplicates Z: 16 13.066 1.993 0.656 0.400 0.933 0.467 CB 1.216 16 residues pruned to eliminate duplicates Z: 29 27.860 2.150 0.739 0.536 0.893 0.536 CB 1.523 29 residues pruned to eliminate duplicates Z: 21 24.574 2.060 0.794 0.623 0.900 0.650 CB 1.470 21 residues pruned to eliminate duplicates Z: 43 42.733 2.195 1.101 0.599 0.929 0.667 CB 1.401 43 residues pruned to eliminate duplicates Z: 26 31.665 2.213 1.261 0.487 0.920 0.600 CB 1.395 26 residues pruned to eliminate duplicates Z: 17 22.781 1.789 1.093 0.922 1.000 0.750 CB 1.069 17 residues pruned to eliminate duplicates Z: 11 16.700 2.241 0.269 0.868 0.900 0.900 CB 1.508 11 residues pruned to eliminate duplicates Z: 20 30.019 2.082 0.733 0.890 0.947 0.737 CB 1.449 20 residues pruned to eliminate duplicates Z: 35 36.256 2.232 1.035 0.506 0.853 0.559 CB 1.596 35 residues pruned to eliminate duplicates Z: 10 14.626 2.176 0.418 0.699 0.889 0.778 CB 1.482 10 residues pruned to eliminate duplicates Z: 53 48.583 2.246 1.141 0.555 0.923 0.654 CB 1.438 53 residues pruned to eliminate duplicates Z: 13 7.273 1.534 0.391 0.602 0.750 0.500 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 3.378 1.663 0.200 0.182 0.778 0.556 CB 1.063 Z: 17 22.434 2.158 0.608 0.764 0.875 0.688 CB 1.461 17 residues pruned to eliminate duplicates Z: 6 7.218 1.864 0.984 0.655 0.600 0.600 CA 1.260 6 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 6 B: 113 C: 29 CC for partial structure against native data = 43.12 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.410, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.562, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1179 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 18.588 2.131 0.344 0.764 0.923 0.846 CB 1.542 B: 16 22.749 2.363 0.349 0.807 0.933 0.733 CB 1.510 14 residues pruned to eliminate duplicates C: 19 34.212 2.248 0.534 0.828 1.000 0.778 CB 1.761 D: 19 30.151 2.232 0.520 0.848 0.944 0.667 CB 1.645 19 residues pruned to eliminate duplicates E: 14 28.555 2.078 0.680 0.848 1.000 0.923 CB 1.684 F: 12 20.162 2.294 0.476 0.803 0.818 0.545 CB 1.684 13 residues pruned to eliminate duplicates G: 19 26.789 2.126 0.622 0.746 1.000 0.667 CB 1.469 15 residues pruned to eliminate duplicates H: 14 29.921 2.033 0.747 0.877 1.000 0.846 CB 1.698 14 residues pruned to eliminate duplicates I: 33 44.974 2.315 1.079 0.576 0.906 0.625 CB 1.694 19 residues pruned to eliminate duplicates J: 7 12.956 2.104 0.158 0.816 1.000 1.000 CA 1.650 K: 14 28.401 2.069 0.668 0.919 1.000 1.000 CB 1.609 14 residues pruned to eliminate duplicates L: 20 34.547 2.152 0.591 0.846 1.000 0.684 CA 1.720 19 residues pruned to eliminate duplicates M: 9 8.252 1.680 0.318 0.662 0.875 0.875 CA 1.296 9 residues pruned to eliminate duplicates N: 19 31.573 2.207 0.436 0.830 1.000 0.778 CA 1.765 19 residues pruned to eliminate duplicates O: 19 34.967 2.257 0.698 0.835 0.944 0.778 CA 1.706 20 residues pruned to eliminate duplicates P: 8 9.979 1.928 0.483 0.661 0.857 0.714 CA 1.326 8 residues pruned to eliminate duplicates Q: 19 33.189 2.203 0.730 0.869 0.944 0.778 CB 1.587 19 residues pruned to eliminate duplicates R: 9 18.076 2.017 0.747 0.853 0.875 0.625 CB 1.532 S: 25 36.457 2.399 1.036 0.571 0.875 0.792 CB 1.625 T: 69 57.020 2.251 0.833 0.602 0.926 0.647 CB 1.642 46 residues pruned to eliminate duplicates U: 8 15.404 2.246 0.301 0.890 0.857 0.857 CB 1.673 8 residues pruned to eliminate duplicates V: 17 29.931 2.302 0.478 0.811 1.000 0.750 CB 1.678 17 residues pruned to eliminate duplicates W: 18 38.295 2.338 0.839 0.814 0.941 0.765 CB 1.747 18 residues pruned to eliminate duplicates X: 49 48.838 2.230 0.965 0.577 0.938 0.604 CB 1.592 48 residues pruned to eliminate duplicates Y: 8 11.229 1.891 0.312 0.737 1.000 0.857 CA 1.384 8 residues pruned to eliminate duplicates Z: 8 17.020 2.292 0.474 0.864 0.857 0.857 CB 1.628 9 residues pruned to eliminate duplicates Z: 47 42.872 2.263 0.902 0.535 0.891 0.522 CB 1.592 47 residues pruned to eliminate duplicates Z: 19 39.957 2.267 0.892 0.831 0.944 0.778 CB 1.747 19 residues pruned to eliminate duplicates Z: 18 41.123 2.358 0.741 0.839 1.000 0.588 CB 1.815 18 residues pruned to eliminate duplicates Z: 8 16.689 2.257 0.200 0.871 1.000 0.714 CB 1.698 8 residues pruned to eliminate duplicates Z: 40 38.123 2.280 0.827 0.537 0.872 0.590 CB 1.621 40 residues pruned to eliminate duplicates Z: 6 9.015 2.024 0.368 0.582 1.000 0.600 CA 1.346 6 residues pruned to eliminate duplicates Z: 30 33.429 2.227 0.610 0.634 0.897 0.690 CB 1.704 22 residues pruned to eliminate duplicates Z: 19 30.617 2.167 0.499 0.879 1.000 0.833 CB 1.611 19 residues pruned to eliminate duplicates Z: 9 16.767 2.089 0.586 0.876 0.875 0.625 CB 1.486 9 residues pruned to eliminate duplicates Z: 14 23.198 2.004 0.504 0.849 1.000 0.846 CA 1.582 14 residues pruned to eliminate duplicates Z: 17 27.132 2.281 0.670 0.718 0.875 0.562 CA 1.670 17 residues pruned to eliminate duplicates Z: 48 36.583 2.162 0.782 0.492 0.894 0.574 CB 1.563 44 residues pruned to eliminate duplicates Z: 20 37.106 2.127 0.729 0.859 1.000 0.895 CA 1.704 19 residues pruned to eliminate duplicates Z: 79 58.347 2.263 0.706 0.630 0.936 0.667 CB 1.618 71 residues pruned to eliminate duplicates Z: 14 29.695 2.036 0.780 0.864 1.000 0.846 CA 1.666 14 residues pruned to eliminate duplicates Z: 14 27.944 2.006 0.877 0.856 1.000 0.923 CA 1.518 14 residues pruned to eliminate duplicates Z: 18 19.706 2.219 0.765 0.510 0.765 0.647 CB 1.580 18 residues pruned to eliminate duplicates Z: 28 35.450 2.348 0.680 0.656 0.926 0.741 CB 1.616 27 residues pruned to eliminate duplicates Z: 16 31.889 2.369 0.645 0.835 1.000 0.800 CB 1.583 16 residues pruned to eliminate duplicates Z: 14 28.987 1.996 0.879 0.858 1.000 0.923 CB 1.578 14 residues pruned to eliminate duplicates Z: 8 17.191 2.110 0.755 0.851 0.857 0.857 CB 1.515 8 residues pruned to eliminate duplicates Z: 14 28.732 2.050 0.667 0.931 1.000 1.000 CA 1.630 14 residues pruned to eliminate duplicates Z: 39 33.819 2.257 0.772 0.498 0.868 0.605 CB 1.583 39 residues pruned to eliminate duplicates Z: 7 20.816 2.331 1.222 0.661 1.000 0.667 CB 1.413 7 residues pruned to eliminate duplicates Z: 17 29.558 2.287 0.561 0.803 0.938 0.812 CB 1.695 17 residues pruned to eliminate duplicates Z: 10 11.122 2.070 1.157 0.372 0.778 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 15 15.458 1.927 0.175 0.918 1.000 0.929 CB 1.286 14 residues pruned to eliminate duplicates Z: 18 36.307 2.257 0.863 0.866 0.941 0.706 CB 1.629 18 residues pruned to eliminate duplicates Z: 12 15.338 2.227 -0.042 0.883 1.000 0.909 CB 1.567 12 residues pruned to eliminate duplicates Z: 22 10.489 1.834 0.661 0.295 0.762 0.524 CB 1.241 22 residues pruned to eliminate duplicates Z: 65 51.176 2.324 0.644 0.571 0.922 0.641 CB 1.696 65 residues pruned to eliminate duplicates Z: 29 38.751 2.205 0.779 0.666 0.964 0.607 CB 1.660 28 residues pruned to eliminate duplicates Z: 55 46.422 2.199 0.629 0.692 0.907 0.667 CB 1.631 55 residues pruned to eliminate duplicates Z: 33 34.951 2.249 0.934 0.526 0.875 0.656 CB 1.582 33 residues pruned to eliminate duplicates Z: 19 35.696 2.220 0.661 0.847 1.000 0.889 CA 1.694 19 residues pruned to eliminate duplicates Z: 9 19.104 2.030 0.628 0.868 1.000 0.750 CB 1.494 9 residues pruned to eliminate duplicates Z: 26 40.834 2.243 1.004 0.631 0.920 0.640 CB 1.747 26 residues pruned to eliminate duplicates Z: 14 28.272 2.039 0.840 0.850 1.000 0.846 CB 1.548 14 residues pruned to eliminate duplicates Z: 13 16.778 2.122 0.058 0.909 1.000 1.000 CB 1.531 13 residues pruned to eliminate duplicates Z: 14 30.007 2.064 0.829 0.835 1.000 0.769 CB 1.651 14 residues pruned to eliminate duplicates Z: 14 29.122 2.023 0.814 0.929 1.000 1.000 CA 1.540 14 residues pruned to eliminate duplicates Z: 16 22.599 1.954 0.465 0.917 1.000 0.867 CB 1.440 16 residues pruned to eliminate duplicates Z: 9 15.514 2.054 0.522 0.869 0.875 0.750 CB 1.465 9 residues pruned to eliminate duplicates Z: 16 23.923 2.264 0.438 0.835 0.867 0.800 CB 1.640 16 residues pruned to eliminate duplicates Z: 13 26.610 2.125 0.476 0.920 1.000 1.000 CB 1.725 13 residues pruned to eliminate duplicates Z: 7 9.196 1.741 0.280 0.744 1.000 0.833 CB 1.354 7 residues pruned to eliminate duplicates Z: 16 39.691 2.341 0.798 0.915 1.000 0.867 CB 1.720 19 residues pruned to eliminate duplicates Z: 23 22.767 2.151 0.391 0.525 0.909 0.455 CB 1.741 23 residues pruned to eliminate duplicates Z: 8 15.034 2.172 1.129 0.759 1.000 0.714 CB 0.976 8 residues pruned to eliminate duplicates Z: 16 24.640 2.002 0.580 0.940 1.000 0.800 CB 1.397 16 residues pruned to eliminate duplicates Z: 55 48.120 2.179 0.564 0.708 0.963 0.759 CB 1.652 55 residues pruned to eliminate duplicates Z: 39 32.999 2.245 0.820 0.520 0.868 0.553 CB 1.479 39 residues pruned to eliminate duplicates Z: 25 33.573 2.259 0.811 0.649 0.917 0.625 CB 1.591 25 residues pruned to eliminate duplicates Z: 32 41.989 2.329 0.897 0.562 0.968 0.677 CB 1.661 33 residues pruned to eliminate duplicates Z: 16 28.710 2.347 0.491 0.779 1.000 0.733 CB 1.655 16 residues pruned to eliminate duplicates Z: 18 32.618 2.199 0.675 0.846 0.941 0.647 CA 1.696 17 residues pruned to eliminate duplicates Z: 55 42.894 2.140 0.732 0.677 0.833 0.648 CB 1.606 55 residues pruned to eliminate duplicates Z: 41 46.993 2.295 0.972 0.585 0.900 0.600 CB 1.680 41 residues pruned to eliminate duplicates Z: 67 58.879 2.275 0.769 0.615 0.955 0.621 CB 1.692 67 residues pruned to eliminate duplicates Z: 16 29.995 1.945 0.958 0.938 1.000 0.733 CB 1.415 16 residues pruned to eliminate duplicates Z: 18 25.727 2.123 0.500 0.777 1.000 0.765 CB 1.534 18 residues pruned to eliminate duplicates Z: 40 36.108 2.206 0.745 0.508 0.974 0.513 CB 1.529 40 residues pruned to eliminate duplicates Z: 16 33.016 2.199 0.803 0.868 0.933 0.333 CB 1.684 16 residues pruned to eliminate duplicates Z: 40 39.184 2.214 0.945 0.572 0.872 0.641 CB 1.560 40 residues pruned to eliminate duplicates Z: 8 4.353 1.706 0.967 0.268 0.857 0.714 CB 0.744 Z: 66 53.879 2.280 0.807 0.594 0.877 0.569 CB 1.691 66 residues pruned to eliminate duplicates Z: 17 33.774 2.278 0.711 0.868 0.938 0.688 CB 1.689 17 residues pruned to eliminate duplicates Z: 14 26.999 2.059 0.635 0.908 1.000 0.923 CB 1.580 14 residues pruned to eliminate duplicates Z: 59 56.207 2.250 0.807 0.614 0.948 0.672 CB 1.718 59 residues pruned to eliminate duplicates Z: 17 18.730 2.252 0.269 0.746 0.875 0.625 CB 1.503 17 residues pruned to eliminate duplicates Z: 16 21.342 1.985 0.445 0.928 1.000 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 65 58.285 2.337 0.866 0.603 0.906 0.688 CB 1.671 65 residues pruned to eliminate duplicates Z: 15 13.971 2.153 0.451 0.358 0.929 0.500 CB 1.500 15 residues pruned to eliminate duplicates Z: 20 26.068 2.223 0.521 0.756 0.895 0.789 CB 1.575 20 residues pruned to eliminate duplicates Z: 25 35.070 2.326 1.083 0.599 0.875 0.708 CB 1.537 25 residues pruned to eliminate duplicates Z: 22 34.997 2.300 0.625 0.722 0.952 0.762 CB 1.755 22 residues pruned to eliminate duplicates Z: 38 19.095 2.058 0.612 0.403 0.811 0.514 CB 1.293 38 residues pruned to eliminate duplicates Z: 17 24.524 1.902 0.772 0.895 1.000 0.750 CB 1.305 17 residues pruned to eliminate duplicates Z: 72 52.956 2.201 0.830 0.639 0.845 0.620 CB 1.622 72 residues pruned to eliminate duplicates Z: 20 24.514 2.117 0.653 0.631 0.895 0.526 CB 1.588 20 residues pruned to eliminate duplicates Z: 10 12.703 2.061 0.712 0.490 0.778 0.667 CB 1.559 10 residues pruned to eliminate duplicates Z: 62 67.928 2.360 0.830 0.665 0.984 0.672 CB 1.758 62 residues pruned to eliminate duplicates Z: 7 10.243 1.802 0.434 0.813 1.000 0.667 CA 1.232 7 residues pruned to eliminate duplicates Z: 16 26.642 1.995 0.807 0.920 1.000 0.733 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 25.021 1.901 0.874 0.910 0.938 0.750 CB 1.329 17 residues pruned to eliminate duplicates Z: 78 60.736 2.258 0.800 0.658 0.935 0.701 CB 1.572 78 residues pruned to eliminate duplicates Z: 15 24.441 1.977 0.704 0.940 1.000 1.000 CB 1.347 15 residues pruned to eliminate duplicates Z: 15 21.936 1.988 0.524 0.938 1.000 0.857 CB 1.345 15 residues pruned to eliminate duplicates Z: 29 36.805 2.344 0.966 0.538 0.893 0.679 CB 1.629 29 residues pruned to eliminate duplicates Z: 9 17.002 2.081 0.544 0.821 0.875 0.875 CA 1.618 9 residues pruned to eliminate duplicates Z: 16 43.117 2.308 0.989 0.928 1.000 0.800 CB 1.698 16 residues pruned to eliminate duplicates Z: 17 48.248 2.198 1.294 0.922 1.000 0.625 CB 1.683 17 residues pruned to eliminate duplicates Z: 22 29.018 2.204 0.515 0.751 0.905 0.810 CB 1.676 22 residues pruned to eliminate duplicates Z: 23 22.747 2.034 0.574 0.595 0.864 0.500 CA 1.603 23 residues pruned to eliminate duplicates Z: 29 39.871 2.281 0.693 0.649 0.964 0.714 CA 1.761 29 residues pruned to eliminate duplicates Z: 15 21.199 2.009 0.457 0.922 1.000 0.929 CB 1.362 15 residues pruned to eliminate duplicates Z: 58 53.269 2.251 0.743 0.613 0.912 0.684 CB 1.772 58 residues pruned to eliminate duplicates Z: 10 16.090 1.850 0.595 0.868 1.000 0.889 CB 1.328 10 residues pruned to eliminate duplicates Z: 40 39.782 2.168 0.789 0.597 0.923 0.692 CB 1.622 40 residues pruned to eliminate duplicates Z: 33 31.965 2.034 0.549 0.767 0.969 0.750 CB 1.461 33 residues pruned to eliminate duplicates Z: 11 10.884 1.824 0.678 0.472 0.800 0.500 CB 1.447 11 residues pruned to eliminate duplicates Z: 29 37.397 2.221 0.656 0.666 0.964 0.714 CB 1.710 29 residues pruned to eliminate duplicates Z: 17 23.593 2.237 0.254 0.814 1.000 0.875 CB 1.601 17 residues pruned to eliminate duplicates Z: 17 35.626 2.362 0.578 0.888 0.938 0.812 CB 1.836 17 residues pruned to eliminate duplicates Z: 79 57.704 2.241 0.712 0.652 0.936 0.667 CB 1.580 79 residues pruned to eliminate duplicates Z: 17 22.160 1.886 0.594 0.917 1.000 0.938 CB 1.301 17 residues pruned to eliminate duplicates Z: 83 55.320 2.210 0.774 0.571 0.939 0.598 CB 1.550 83 residues pruned to eliminate duplicates Z: 35 40.556 2.320 0.671 0.690 0.941 0.765 CB 1.602 37 residues pruned to eliminate duplicates Z: 13 20.373 2.402 0.341 0.662 0.917 0.583 CA 1.714 13 residues pruned to eliminate duplicates Z: 65 60.089 2.311 0.849 0.595 0.922 0.641 CB 1.741 65 residues pruned to eliminate duplicates Z: 27 24.451 2.050 0.609 0.558 0.923 0.462 CB 1.490 27 residues pruned to eliminate duplicates Z: 14 31.290 2.023 0.784 0.949 1.000 0.923 CB 1.659 14 residues pruned to eliminate duplicates Z: 65 54.328 2.330 0.712 0.603 0.906 0.688 CB 1.704 65 residues pruned to eliminate duplicates Z: 30 21.510 2.079 0.509 0.608 0.862 0.621 CB 1.334 30 residues pruned to eliminate duplicates Z: 17 27.280 1.886 0.940 0.927 1.000 0.688 CB 1.306 17 residues pruned to eliminate duplicates Z: 16 25.396 1.946 0.705 0.943 1.000 0.867 CB 1.369 16 residues pruned to eliminate duplicates Z: 70 58.816 2.265 0.721 0.669 0.913 0.652 CB 1.701 70 residues pruned to eliminate duplicates Z: 15 24.429 1.978 0.603 0.925 1.000 0.714 CB 1.445 15 residues pruned to eliminate duplicates Z: 36 41.048 2.313 0.808 0.562 0.886 0.600 CB 1.765 36 residues pruned to eliminate duplicates Z: 79 54.309 2.213 0.680 0.649 0.910 0.679 CB 1.581 79 residues pruned to eliminate duplicates Z: 19 44.196 2.183 1.210 0.861 0.944 0.556 CB 1.680 19 residues pruned to eliminate duplicates Z: 17 27.368 1.920 0.894 0.930 1.000 0.875 CB 1.315 17 residues pruned to eliminate duplicates Z: 8 11.030 1.871 1.261 0.605 0.714 0.714 CA 1.248 8 residues pruned to eliminate duplicates Z: 7 11.781 2.042 0.383 0.759 1.000 0.833 CA 1.353 7 residues pruned to eliminate duplicates Z: 44 40.469 2.149 0.559 0.718 0.953 0.767 CB 1.587 44 residues pruned to eliminate duplicates Z: 6 13.382 2.248 0.181 0.803 1.000 0.800 CA 1.729 6 residues pruned to eliminate duplicates Z: 12 17.000 1.850 1.104 0.598 0.909 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 77 62.606 2.204 0.929 0.630 0.934 0.671 CB 1.599 77 residues pruned to eliminate duplicates Z: 39 33.277 2.251 0.745 0.524 0.868 0.579 CB 1.545 39 residues pruned to eliminate duplicates Z: 27 35.591 2.343 0.706 0.608 0.885 0.731 CB 1.782 27 residues pruned to eliminate duplicates Z: 12 18.259 2.147 0.473 0.625 1.000 0.545 CB 1.547 12 residues pruned to eliminate duplicates Z: 43 39.594 2.205 0.972 0.525 0.881 0.524 CB 1.557 43 residues pruned to eliminate duplicates Z: 16 21.075 1.963 0.484 0.923 1.000 0.733 CB 1.313 16 residues pruned to eliminate duplicates Z: 41 36.491 2.299 0.642 0.533 0.900 0.600 CB 1.644 41 residues pruned to eliminate duplicates Z: 11 14.147 2.078 0.857 0.560 0.800 0.600 CB 1.366 11 residues pruned to eliminate duplicates Z: 14 15.467 2.050 0.043 0.938 1.000 1.000 CB 1.395 14 residues pruned to eliminate duplicates Z: 10 9.780 1.939 0.195 0.647 1.000 0.667 C 1.226 10 residues pruned to eliminate duplicates Z: 37 40.495 2.264 0.775 0.621 0.944 0.611 CB 1.586 35 residues pruned to eliminate duplicates Z: 12 31.277 2.309 0.789 0.919 1.000 0.727 CB 1.609 12 residues pruned to eliminate duplicates Z: 14 18.927 1.919 0.974 0.613 0.923 0.692 CB 1.349 14 residues pruned to eliminate duplicates Z: 58 57.920 2.333 0.903 0.619 0.947 0.737 CB 1.630 58 residues pruned to eliminate duplicates Z: 19 32.466 2.220 0.500 0.867 1.000 0.889 CB 1.681 19 residues pruned to eliminate duplicates Z: 42 37.383 2.023 0.718 0.718 0.927 0.732 CB 1.489 42 residues pruned to eliminate duplicates Z: 17 24.881 1.889 0.851 0.907 1.000 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 77 67.117 2.283 0.884 0.671 0.921 0.658 CB 1.659 77 residues pruned to eliminate duplicates Z: 29 39.096 2.328 0.716 0.617 1.000 0.679 CB 1.656 29 residues pruned to eliminate duplicates Z: 66 61.743 2.298 0.847 0.617 0.938 0.600 CB 1.721 66 residues pruned to eliminate duplicates Z: 35 41.039 2.327 0.615 0.714 0.941 0.765 CB 1.638 36 residues pruned to eliminate duplicates Z: 70 55.117 2.247 0.658 0.667 0.899 0.623 CB 1.699 70 residues pruned to eliminate duplicates Z: 12 17.906 2.258 0.553 0.498 0.909 0.818 CA 1.696 12 residues pruned to eliminate duplicates Z: 17 12.818 1.883 0.697 0.461 0.938 0.562 CA 1.114 17 residues pruned to eliminate duplicates Z: 7 9.741 2.083 0.412 0.774 0.667 0.667 CA 1.593 7 residues pruned to eliminate duplicates Z: 77 65.213 2.298 0.762 0.670 0.947 0.750 CB 1.666 77 residues pruned to eliminate duplicates Z: 13 21.065 2.189 0.220 0.915 1.000 1.000 CB 1.610 13 residues pruned to eliminate duplicates Z: 34 30.632 2.235 0.612 0.625 0.909 0.576 CB 1.447 34 residues pruned to eliminate duplicates Z: 57 56.042 2.304 0.747 0.643 0.946 0.696 CB 1.721 57 residues pruned to eliminate duplicates Z: 24 27.852 2.154 0.649 0.569 0.913 0.478 CB 1.675 24 residues pruned to eliminate duplicates Z: 35 40.443 2.266 0.779 0.574 0.912 0.559 CB 1.758 35 residues pruned to eliminate duplicates Z: 50 34.111 2.168 0.388 0.567 0.939 0.592 CB 1.616 50 residues pruned to eliminate duplicates Z: 14 20.433 2.062 0.677 0.620 1.000 0.769 CA 1.464 14 residues pruned to eliminate duplicates Z: 24 17.285 2.051 0.448 0.471 0.826 0.478 CB 1.513 24 residues pruned to eliminate duplicates Z: 12 7.616 1.828 0.504 0.413 0.818 0.455 CB 1.118 12 residues pruned to eliminate duplicates Z: 23 39.032 2.379 0.576 0.715 1.000 0.727 CB 1.828 23 residues pruned to eliminate duplicates Z: 15 17.378 2.038 0.952 0.416 0.929 0.429 CB 1.373 15 residues pruned to eliminate duplicates Z: 7 4.278 1.732 0.316 0.233 0.833 0.667 CA 1.255 7 residues pruned to eliminate duplicates Z: 22 29.999 2.253 0.644 0.667 0.905 0.714 CB 1.674 22 residues pruned to eliminate duplicates Z: 6 7.729 1.882 0.351 0.839 0.800 0.800 CA 1.269 6 residues pruned to eliminate duplicates Z: 18 27.696 2.283 0.257 0.860 1.000 0.882 CB 1.721 18 residues pruned to eliminate duplicates Z: 11 17.197 2.135 0.795 0.534 0.900 0.700 CA 1.525 11 residues pruned to eliminate duplicates Z: 36 30.983 2.159 0.892 0.497 0.829 0.629 CB 1.552 36 residues pruned to eliminate duplicates Z: 52 41.304 2.242 0.531 0.575 0.941 0.647 CB 1.665 68 residues pruned to eliminate duplicates Z: 31 37.502 2.200 1.005 0.566 0.900 0.600 CB 1.617 31 residues pruned to eliminate duplicates Z: 14 16.338 2.029 0.791 0.549 0.923 0.769 CB 1.287 14 residues pruned to eliminate duplicates Z: 9 15.201 2.110 0.084 0.902 1.000 1.000 CB 1.676 Z: 41 43.648 2.230 0.676 0.672 0.925 0.625 CB 1.703 41 residues pruned to eliminate duplicates Z: 10 4.793 1.731 0.665 0.167 0.778 0.667 CB 1.069 10 residues pruned to eliminate duplicates Z: 32 41.049 2.308 0.896 0.573 0.968 0.742 CB 1.623 32 residues pruned to eliminate duplicates Z: 45 43.061 2.228 0.808 0.527 0.909 0.659 CB 1.726 45 residues pruned to eliminate duplicates Z: 16 27.834 2.247 0.947 0.624 0.933 0.667 CB 1.566 25 residues pruned to eliminate duplicates Z: 6 3.678 1.345 0.493 0.400 1.000 0.600 CB 0.910 Z: 23 36.913 2.226 0.976 0.656 0.955 0.636 CB 1.622 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 18.467 2.128 0.583 0.862 0.875 0.750 CB 1.627 Z: 7 23.524 2.246 0.719 0.862 1.000 0.833 CA 1.826 9 residues pruned to eliminate duplicates Z: 8 20.609 2.309 0.697 0.859 0.857 0.857 CB 1.706 8 residues pruned to eliminate duplicates Z: 9 20.717 2.106 0.822 0.880 0.875 0.625 CA 1.581 9 residues pruned to eliminate duplicates Z: 6 4.403 1.455 0.696 0.432 0.800 0.600 CB 1.070 Z: 15 15.415 2.218 0.190 0.678 0.857 0.714 CB 1.546 15 residues pruned to eliminate duplicates Z: 25 29.535 2.210 0.699 0.617 0.875 0.667 CB 1.644 25 residues pruned to eliminate duplicates Z: 32 40.353 2.267 0.904 0.545 0.968 0.645 CB 1.660 32 residues pruned to eliminate duplicates Z: 24 29.796 2.240 0.733 0.672 0.826 0.478 CB 1.653 24 residues pruned to eliminate duplicates Z: 32 42.967 2.354 0.913 0.553 0.935 0.645 CB 1.739 38 residues pruned to eliminate duplicates Z: 35 37.872 2.291 0.840 0.533 0.912 0.676 CB 1.636 35 residues pruned to eliminate duplicates Z: 38 35.251 2.274 0.792 0.506 0.892 0.541 CB 1.585 38 residues pruned to eliminate duplicates Z: 22 34.625 2.302 0.588 0.669 1.000 0.714 CA 1.768 22 residues pruned to eliminate duplicates Z: 32 37.656 2.265 0.866 0.562 0.903 0.613 CA 1.668 32 residues pruned to eliminate duplicates Z: 25 39.963 2.243 0.882 0.606 1.000 0.583 CA 1.747 25 residues pruned to eliminate duplicates Z: 39 40.092 2.203 0.951 0.521 0.974 0.579 CB 1.521 39 residues pruned to eliminate duplicates Z: 24 42.772 2.320 1.116 0.597 0.957 0.478 CB 1.732 24 residues pruned to eliminate duplicates Z: 39 36.339 2.279 0.844 0.494 0.921 0.579 CB 1.532 39 residues pruned to eliminate duplicates Z: 38 38.086 2.260 0.896 0.514 0.892 0.568 CB 1.616 38 residues pruned to eliminate duplicates Z: 33 35.542 2.278 0.889 0.508 0.906 0.625 CB 1.599 33 residues pruned to eliminate duplicates Z: 37 40.976 2.359 0.851 0.504 0.944 0.639 CB 1.650 37 residues pruned to eliminate duplicates Z: 27 40.072 2.305 0.935 0.587 0.962 0.654 CB 1.686 27 residues pruned to eliminate duplicates Z: 22 18.552 2.145 0.813 0.336 0.857 0.476 CB 1.452 30 residues pruned to eliminate duplicates Z: 38 41.851 2.291 0.925 0.540 0.946 0.595 CB 1.586 38 residues pruned to eliminate duplicates Z: 34 37.518 2.263 0.905 0.533 0.939 0.606 CB 1.561 34 residues pruned to eliminate duplicates Z: 33 39.032 2.288 0.818 0.538 0.969 0.562 CB 1.650 33 residues pruned to eliminate duplicates Z: 39 30.754 2.201 0.703 0.500 0.895 0.553 CB 1.487 39 residues pruned to eliminate duplicates Z: 33 39.739 2.301 0.961 0.566 0.906 0.594 CB 1.612 33 residues pruned to eliminate duplicates Z: 35 37.657 2.206 0.875 0.532 0.971 0.647 CB 1.559 35 residues pruned to eliminate duplicates Z: 32 43.518 2.316 0.992 0.570 0.935 0.645 CB 1.693 32 residues pruned to eliminate duplicates Z: 39 33.721 2.199 0.713 0.535 0.947 0.632 CB 1.481 39 residues pruned to eliminate duplicates Z: 14 13.044 2.048 1.061 0.304 0.846 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 12 9.857 1.976 0.643 0.435 0.909 0.455 CB 1.077 12 residues pruned to eliminate duplicates Z: 7 15.005 2.109 0.843 0.492 1.000 0.333 CA 1.589 7 residues pruned to eliminate duplicates Z: 10 7.290 1.760 0.578 0.375 0.889 0.333 CB 1.125 10 residues pruned to eliminate duplicates Z: 39 40.102 2.285 0.897 0.565 0.895 0.579 CB 1.576 39 residues pruned to eliminate duplicates Z: 8 10.441 2.103 1.123 0.457 0.857 0.429 CB 1.077 8 residues pruned to eliminate duplicates Z: 58 42.342 2.201 0.838 0.524 0.877 0.614 CB 1.544 58 residues pruned to eliminate duplicates Z: 46 42.165 2.269 0.875 0.544 0.844 0.556 CB 1.676 46 residues pruned to eliminate duplicates Z: 41 41.181 2.305 0.820 0.543 0.925 0.600 CB 1.610 41 residues pruned to eliminate duplicates Z: 108 67.741 2.275 0.752 0.609 0.907 0.682 CB 1.634 108 residues pruned to eliminate duplicates Z: 41 42.824 2.308 0.871 0.533 0.925 0.650 CB 1.640 41 residues pruned to eliminate duplicates Z: 79 63.921 2.280 0.846 0.674 0.897 0.615 CB 1.633 79 residues pruned to eliminate duplicates Z: 78 64.749 2.276 0.777 0.666 0.935 0.649 CB 1.674 78 residues pruned to eliminate duplicates Z: 26 42.498 2.318 1.231 0.579 0.960 0.680 CB 1.587 26 residues pruned to eliminate duplicates Z: 65 52.001 2.244 0.798 0.589 0.906 0.609 CB 1.632 65 residues pruned to eliminate duplicates Z: 45 40.837 2.292 0.836 0.523 0.886 0.545 CB 1.614 45 residues pruned to eliminate duplicates Z: 77 60.903 2.292 0.713 0.678 0.921 0.684 CB 1.641 77 residues pruned to eliminate duplicates Z: 78 66.742 2.289 0.849 0.656 0.935 0.636 CB 1.661 78 residues pruned to eliminate duplicates Z: 40 42.543 2.295 0.958 0.582 0.949 0.718 CB 1.477 40 residues pruned to eliminate duplicates Z: 38 44.551 2.376 0.884 0.609 0.892 0.703 CB 1.655 38 residues pruned to eliminate duplicates Z: 76 55.485 2.308 0.826 0.543 0.893 0.640 CB 1.632 76 residues pruned to eliminate duplicates Z: 47 46.843 2.293 1.062 0.538 0.848 0.609 CB 1.660 47 residues pruned to eliminate duplicates Z: 50 46.275 2.263 0.913 0.564 0.857 0.551 CB 1.675 50 residues pruned to eliminate duplicates Z: 78 63.265 2.291 0.806 0.654 0.896 0.662 CB 1.686 78 residues pruned to eliminate duplicates Z: 45 49.084 2.300 0.867 0.582 0.909 0.636 CB 1.751 45 residues pruned to eliminate duplicates Z: 81 59.675 2.242 0.796 0.649 0.900 0.688 CB 1.602 81 residues pruned to eliminate duplicates Z: 64 58.528 2.330 0.824 0.621 0.921 0.698 CB 1.682 64 residues pruned to eliminate duplicates Z: 66 55.956 2.303 0.731 0.611 0.908 0.662 CB 1.727 66 residues pruned to eliminate duplicates Z: 69 54.682 2.258 0.740 0.560 0.941 0.632 CB 1.691 69 residues pruned to eliminate duplicates Z: 44 48.827 2.348 0.907 0.556 0.930 0.628 CB 1.692 44 residues pruned to eliminate duplicates Z: 52 45.400 2.269 0.819 0.513 0.922 0.608 CB 1.649 52 residues pruned to eliminate duplicates Z: 78 58.806 2.251 0.750 0.648 0.922 0.675 CB 1.607 78 residues pruned to eliminate duplicates Z: 30 27.003 2.108 0.630 0.514 0.897 0.414 CB 1.605 30 residues pruned to eliminate duplicates Z: 78 64.672 2.283 0.832 0.675 0.909 0.675 CB 1.650 78 residues pruned to eliminate duplicates Z: 78 65.699 2.282 0.786 0.679 0.948 0.675 CB 1.644 78 residues pruned to eliminate duplicates Z: 68 48.759 2.243 0.799 0.564 0.896 0.627 CB 1.550 68 residues pruned to eliminate duplicates Z: 56 47.994 2.187 0.615 0.719 0.909 0.618 CB 1.653 56 residues pruned to eliminate duplicates Z: 39 49.612 2.287 0.681 0.697 1.000 0.632 CB 1.749 39 residues pruned to eliminate duplicates Z: 79 64.971 2.261 0.804 0.663 0.936 0.744 CB 1.657 79 residues pruned to eliminate duplicates Z: 23 22.678 2.057 0.690 0.489 0.864 0.455 CA 1.628 23 residues pruned to eliminate duplicates Z: 64 65.006 2.370 0.872 0.630 0.937 0.619 CB 1.745 64 residues pruned to eliminate duplicates Z: 63 63.218 2.377 0.898 0.646 0.887 0.710 CB 1.749 63 residues pruned to eliminate duplicates Z: 56 44.632 2.181 0.697 0.660 0.873 0.636 CB 1.606 56 residues pruned to eliminate duplicates Z: 12 14.360 1.980 0.640 0.444 0.909 0.636 CA 1.553 12 residues pruned to eliminate duplicates Z: 55 43.941 2.188 0.641 0.689 0.889 0.685 CB 1.576 55 residues pruned to eliminate duplicates Z: 73 58.294 2.311 0.892 0.553 0.903 0.611 CB 1.654 73 residues pruned to eliminate duplicates Z: 62 55.036 2.343 0.771 0.570 0.918 0.590 CB 1.729 62 residues pruned to eliminate duplicates Z: 49 41.786 2.195 0.690 0.570 0.917 0.583 CB 1.658 49 residues pruned to eliminate duplicates Z: 56 50.286 2.207 0.675 0.677 0.945 0.691 CB 1.648 56 residues pruned to eliminate duplicates Z: 39 35.835 2.114 0.517 0.695 0.947 0.658 CB 1.601 39 residues pruned to eliminate duplicates Z: 41 43.387 2.250 0.665 0.629 0.925 0.625 CB 1.752 41 residues pruned to eliminate duplicates Z: 43 41.316 2.206 0.733 0.594 0.929 0.571 CB 1.641 43 residues pruned to eliminate duplicates Z: 66 42.977 2.257 0.683 0.540 0.846 0.631 CB 1.594 66 residues pruned to eliminate duplicates Z: 80 62.429 2.234 0.757 0.644 0.949 0.671 CB 1.648 80 residues pruned to eliminate duplicates Z: 42 39.376 2.245 0.651 0.613 0.902 0.634 CB 1.651 42 residues pruned to eliminate duplicates Z: 65 59.926 2.334 0.915 0.622 0.906 0.719 CB 1.649 65 residues pruned to eliminate duplicates Z: 36 42.329 2.162 0.728 0.762 0.971 0.829 CB 1.562 36 residues pruned to eliminate duplicates Z: 33 34.045 2.092 0.726 0.724 0.938 0.844 CB 1.453 33 residues pruned to eliminate duplicates Z: 78 63.177 2.267 0.905 0.666 0.909 0.649 CB 1.573 78 residues pruned to eliminate duplicates Z: 13 40.633 2.236 1.054 0.911 1.000 1.000 CB 1.811 13 residues pruned to eliminate duplicates Z: 35 39.214 2.166 0.646 0.755 0.971 0.735 CB 1.549 35 residues pruned to eliminate duplicates Z: 79 61.957 2.242 0.889 0.665 0.923 0.705 CB 1.540 79 residues pruned to eliminate duplicates Z: 22 31.114 2.305 0.655 0.671 0.857 0.762 CB 1.773 22 residues pruned to eliminate duplicates Z: 54 46.233 2.190 0.767 0.685 0.887 0.660 CB 1.562 55 residues pruned to eliminate duplicates Z: 14 32.390 2.039 0.961 0.898 1.000 0.846 CA 1.607 14 residues pruned to eliminate duplicates Z: 67 55.681 2.282 0.855 0.621 0.909 0.727 CB 1.588 67 residues pruned to eliminate duplicates Z: 33 44.976 2.237 0.790 0.785 0.938 0.750 CB 1.648 33 residues pruned to eliminate duplicates Z: 37 38.489 2.136 0.687 0.736 0.944 0.694 CB 1.524 37 residues pruned to eliminate duplicates Z: 35 43.646 2.174 0.842 0.788 0.941 0.824 CB 1.541 35 residues pruned to eliminate duplicates Z: 16 19.606 1.933 0.339 0.900 1.000 0.733 CB 1.397 16 residues pruned to eliminate duplicates Z: 77 62.108 2.276 0.835 0.653 0.921 0.658 CB 1.606 77 residues pruned to eliminate duplicates Z: 17 21.626 1.972 0.567 0.861 0.938 0.750 CB 1.371 17 residues pruned to eliminate duplicates Z: 15 22.703 2.003 0.590 0.924 1.000 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 17 26.477 1.971 0.964 0.868 0.938 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 55 54.992 2.189 0.808 0.725 0.981 0.741 CB 1.573 55 residues pruned to eliminate duplicates Z: 35 40.693 2.169 0.707 0.781 0.941 0.794 CB 1.563 35 residues pruned to eliminate duplicates Z: 14 26.503 2.090 0.740 0.924 1.000 0.769 CB 1.420 14 residues pruned to eliminate duplicates Z: 17 24.687 2.058 0.924 0.813 0.938 0.562 CB 1.266 17 residues pruned to eliminate duplicates Z: 16 24.254 1.993 0.764 0.872 0.933 0.733 CB 1.391 16 residues pruned to eliminate duplicates Z: 17 24.734 1.918 0.654 0.912 1.000 0.875 CB 1.381 17 residues pruned to eliminate duplicates Z: 16 23.821 1.993 0.787 0.869 0.933 0.733 CB 1.352 16 residues pruned to eliminate duplicates Z: 37 37.792 2.268 0.579 0.628 0.944 0.639 CB 1.651 37 residues pruned to eliminate duplicates Z: 29 34.525 2.306 0.592 0.615 0.964 0.786 CB 1.652 29 residues pruned to eliminate duplicates Z: 36 41.581 2.337 0.715 0.642 0.943 0.571 CB 1.629 36 residues pruned to eliminate duplicates Z: 20 33.586 2.178 0.559 0.832 1.000 0.895 CA 1.704 21 residues pruned to eliminate duplicates Z: 10 27.232 2.321 0.637 0.904 1.000 1.000 CB 1.703 10 residues pruned to eliminate duplicates Z: 22 29.054 2.209 0.670 0.691 0.905 0.667 CB 1.595 22 residues pruned to eliminate duplicates Z: 28 40.429 2.295 0.647 0.672 1.000 0.778 CB 1.757 28 residues pruned to eliminate duplicates Z: 28 45.435 2.326 0.838 0.636 1.000 0.556 CB 1.801 26 residues pruned to eliminate duplicates Z: 19 36.977 2.239 0.835 0.833 0.944 0.667 CB 1.684 19 residues pruned to eliminate duplicates Z: 35 48.627 2.372 0.859 0.688 0.941 0.676 CB 1.692 36 residues pruned to eliminate duplicates Z: 17 45.469 2.388 0.950 0.856 1.000 0.750 CB 1.800 17 residues pruned to eliminate duplicates Z: 32 34.769 2.274 0.813 0.563 0.935 0.613 CB 1.523 32 residues pruned to eliminate duplicates Z: 29 37.865 2.314 0.714 0.623 0.929 0.607 CB 1.730 28 residues pruned to eliminate duplicates Z: 19 42.120 2.280 0.862 0.817 1.000 0.778 CA 1.775 19 residues pruned to eliminate duplicates Z: 29 41.055 2.320 0.784 0.627 0.964 0.679 CB 1.724 29 residues pruned to eliminate duplicates Z: 36 41.631 2.324 0.650 0.650 0.971 0.629 CB 1.642 36 residues pruned to eliminate duplicates Z: 35 32.943 2.230 0.662 0.568 0.941 0.676 CB 1.518 35 residues pruned to eliminate duplicates Z: 28 33.866 2.383 0.625 0.629 0.889 0.667 CB 1.677 28 residues pruned to eliminate duplicates Z: 36 41.411 2.316 0.664 0.656 0.943 0.686 CB 1.667 36 residues pruned to eliminate duplicates Z: 29 33.759 2.334 0.630 0.627 0.893 0.536 CB 1.666 29 residues pruned to eliminate duplicates Z: 37 39.566 2.338 0.646 0.639 0.917 0.611 CB 1.642 37 residues pruned to eliminate duplicates Z: 36 41.765 2.328 0.719 0.658 0.914 0.771 CB 1.666 36 residues pruned to eliminate duplicates Z: 29 39.136 2.306 0.795 0.648 0.964 0.714 CB 1.613 29 residues pruned to eliminate duplicates Z: 33 36.736 2.315 0.604 0.619 0.969 0.656 CB 1.614 34 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 7 B: 45 C: 85 CC for partial structure against native data = 37.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.415, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.469, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1221 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.980 2.213 0.280 0.726 0.882 0.765 CB 1.582 B: 14 22.374 2.049 0.561 0.770 1.000 0.769 CB 1.528 C: 13 21.807 2.212 0.515 0.873 0.917 0.833 CB 1.493 18 residues pruned to eliminate duplicates D: 7 14.745 2.154 0.564 0.727 1.000 1.000 CA 1.456 E: 10 29.542 2.395 0.552 0.920 1.000 0.889 CB 1.866 13 residues pruned to eliminate duplicates F: 18 22.818 2.223 0.230 0.783 0.941 0.765 CB 1.676 13 residues pruned to eliminate duplicates G: 15 30.713 2.294 0.712 0.824 1.000 0.786 CB 1.579 18 residues pruned to eliminate duplicates H: 12 28.638 2.197 0.579 0.888 1.000 0.818 CB 1.794 11 residues pruned to eliminate duplicates I: 8 9.599 1.889 0.104 0.778 1.000 0.857 CA 1.362 8 residues pruned to eliminate duplicates J: 15 23.471 1.929 0.511 0.905 1.000 0.929 CB 1.532 K: 14 28.388 2.053 0.682 0.879 1.000 0.923 CA 1.653 14 residues pruned to eliminate duplicates L: 7 8.456 2.128 0.060 0.742 0.833 0.667 CA 1.478 7 residues pruned to eliminate duplicates M: 9 8.510 1.721 0.743 0.615 0.875 0.875 CA 1.029 9 residues pruned to eliminate duplicates N: 19 28.351 2.192 0.459 0.810 1.000 0.778 CB 1.594 11 residues pruned to eliminate duplicates O: 7 21.198 2.390 0.434 0.899 1.000 0.667 CB 1.805 P: 20 37.573 2.201 0.681 0.870 1.000 0.789 CB 1.701 20 residues pruned to eliminate duplicates Q: 13 21.383 2.205 0.348 0.938 1.000 0.917 CB 1.444 13 residues pruned to eliminate duplicates R: 65 61.871 2.326 0.839 0.619 0.891 0.688 CB 1.814 21 residues pruned to eliminate duplicates S: 9 20.378 2.170 0.506 0.876 1.000 0.750 CA 1.603 8 residues pruned to eliminate duplicates T: 9 19.108 2.356 1.044 0.598 0.750 0.750 CB 1.704 11 residues pruned to eliminate duplicates U: 14 30.623 2.093 0.746 0.920 1.000 0.846 CB 1.637 15 residues pruned to eliminate duplicates V: 45 46.395 2.299 0.959 0.550 0.864 0.614 CB 1.711 45 residues pruned to eliminate duplicates W: 50 44.068 2.240 0.885 0.501 0.898 0.531 CB 1.659 50 residues pruned to eliminate duplicates X: 19 29.404 2.193 0.474 0.837 1.000 0.833 CB 1.604 19 residues pruned to eliminate duplicates Y: 64 58.151 2.346 0.767 0.614 0.905 0.730 CB 1.753 64 residues pruned to eliminate duplicates Z: 16 26.914 2.418 0.365 0.791 1.000 0.667 CB 1.631 16 residues pruned to eliminate duplicates Z: 64 63.132 2.383 0.795 0.601 0.937 0.635 CB 1.804 63 residues pruned to eliminate duplicates Z: 15 25.346 2.357 0.438 0.838 0.929 0.786 CB 1.609 15 residues pruned to eliminate duplicates Z: 79 63.607 2.284 0.769 0.670 0.910 0.705 CB 1.674 65 residues pruned to eliminate duplicates Z: 26 37.487 2.344 1.074 0.539 0.880 0.680 CB 1.687 26 residues pruned to eliminate duplicates Z: 20 25.726 2.181 0.294 0.840 0.895 0.842 CB 1.744 20 residues pruned to eliminate duplicates Z: 13 29.668 2.222 0.487 0.933 1.000 0.917 CA 1.809 13 residues pruned to eliminate duplicates Z: 19 34.797 2.252 0.575 0.879 1.000 0.778 CB 1.677 19 residues pruned to eliminate duplicates Z: 8 23.630 2.316 0.843 0.903 0.857 0.429 CB 1.740 8 residues pruned to eliminate duplicates Z: 6 5.055 1.839 0.306 0.614 0.800 0.600 CA 1.056 4 residues pruned to eliminate duplicates Z: 57 53.172 2.310 0.772 0.610 0.875 0.696 CB 1.788 57 residues pruned to eliminate duplicates Z: 9 15.798 2.147 1.011 0.743 1.000 0.625 CB 1.041 9 residues pruned to eliminate duplicates Z: 17 33.966 2.332 0.607 0.799 1.000 0.750 CB 1.743 17 residues pruned to eliminate duplicates Z: 9 14.103 2.102 0.363 0.827 0.875 0.875 CA 1.499 9 residues pruned to eliminate duplicates Z: 11 15.053 2.070 0.240 0.827 0.900 0.700 CA 1.552 11 residues pruned to eliminate duplicates Z: 8 15.546 2.121 0.460 0.830 1.000 0.714 CB 1.427 7 residues pruned to eliminate duplicates Z: 27 33.996 2.278 0.755 0.624 0.885 0.769 CB 1.677 17 residues pruned to eliminate duplicates Z: 10 8.379 2.026 0.509 0.375 0.667 0.556 C 1.567 6 residues pruned to eliminate duplicates Z: 17 36.074 2.292 0.757 0.884 0.938 0.812 CB 1.726 18 residues pruned to eliminate duplicates Z: 78 65.131 2.300 0.781 0.637 0.922 0.623 CB 1.728 78 residues pruned to eliminate duplicates Z: 22 19.947 2.067 0.511 0.543 0.857 0.381 CB 1.560 22 residues pruned to eliminate duplicates Z: 44 38.895 2.196 0.961 0.509 0.907 0.581 CB 1.505 44 residues pruned to eliminate duplicates Z: 16 26.891 2.342 0.452 0.879 0.867 0.800 CB 1.708 16 residues pruned to eliminate duplicates Z: 46 44.338 2.293 0.876 0.556 0.867 0.689 CB 1.679 46 residues pruned to eliminate duplicates Z: 66 53.300 2.310 0.792 0.571 0.846 0.631 CB 1.763 66 residues pruned to eliminate duplicates Z: 21 38.188 2.134 0.767 0.842 1.000 0.750 CB 1.687 20 residues pruned to eliminate duplicates Z: 80 66.489 2.261 0.723 0.671 0.962 0.671 CB 1.706 80 residues pruned to eliminate duplicates Z: 16 21.964 1.929 0.648 0.930 0.933 0.867 CB 1.336 16 residues pruned to eliminate duplicates Z: 15 18.865 1.913 0.282 0.864 1.000 0.929 CB 1.508 15 residues pruned to eliminate duplicates Z: 13 27.996 2.347 0.717 0.729 0.917 0.500 CA 1.780 13 residues pruned to eliminate duplicates Z: 9 19.697 2.150 0.636 0.881 0.875 0.750 CA 1.639 9 residues pruned to eliminate duplicates Z: 64 55.627 2.369 0.718 0.589 0.889 0.587 CB 1.780 64 residues pruned to eliminate duplicates Z: 8 21.187 2.284 0.493 0.871 1.000 0.857 CB 1.712 8 residues pruned to eliminate duplicates Z: 50 49.915 2.215 0.580 0.698 0.980 0.816 CB 1.736 50 residues pruned to eliminate duplicates Z: 16 34.028 2.298 0.755 0.910 0.933 0.867 CB 1.655 16 residues pruned to eliminate duplicates Z: 26 33.830 2.203 0.941 0.638 0.880 0.640 CB 1.580 27 residues pruned to eliminate duplicates Z: 44 46.954 2.338 0.939 0.557 0.884 0.581 CB 1.691 44 residues pruned to eliminate duplicates Z: 46 45.349 2.305 0.863 0.556 0.889 0.578 CB 1.678 46 residues pruned to eliminate duplicates Z: 16 16.427 1.944 0.181 0.919 1.000 0.867 CB 1.302 16 residues pruned to eliminate duplicates Z: 9 22.077 2.035 0.740 0.879 1.000 0.750 CA 1.599 10 residues pruned to eliminate duplicates Z: 42 40.146 2.251 0.559 0.628 0.902 0.610 CB 1.755 42 residues pruned to eliminate duplicates Z: 19 35.486 2.205 0.684 0.838 1.000 0.667 CB 1.683 19 residues pruned to eliminate duplicates Z: 23 32.754 2.247 0.670 0.658 0.909 0.727 CA 1.767 23 residues pruned to eliminate duplicates Z: 14 27.985 2.074 0.650 0.919 1.000 0.923 CB 1.599 14 residues pruned to eliminate duplicates Z: 22 32.816 2.054 0.618 0.852 1.000 0.810 CB 1.594 22 residues pruned to eliminate duplicates Z: 7 8.183 1.913 0.967 0.332 1.000 0.667 CB 1.067 Z: 16 22.639 2.002 0.447 0.928 1.000 0.867 CB 1.413 16 residues pruned to eliminate duplicates Z: 28 35.002 2.199 1.008 0.601 0.963 0.704 CB 1.439 25 residues pruned to eliminate duplicates Z: 17 28.805 2.293 0.574 0.791 0.938 0.750 CB 1.648 17 residues pruned to eliminate duplicates Z: 39 35.008 2.162 0.832 0.515 0.921 0.500 CB 1.534 36 residues pruned to eliminate duplicates Z: 14 26.603 2.072 0.615 0.864 1.000 0.846 CB 1.617 14 residues pruned to eliminate duplicates Z: 16 24.656 1.938 0.694 0.924 1.000 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 13 24.998 2.381 0.345 0.801 1.000 0.750 CB 1.732 13 residues pruned to eliminate duplicates Z: 12 14.180 1.862 0.715 0.442 0.909 0.545 CA 1.564 12 residues pruned to eliminate duplicates Z: 9 20.194 2.167 0.379 0.888 1.000 1.000 CA 1.721 9 residues pruned to eliminate duplicates Z: 8 16.407 2.215 0.351 0.864 1.000 0.857 CB 1.519 8 residues pruned to eliminate duplicates Z: 14 29.507 2.036 0.700 0.919 1.000 0.846 CA 1.666 14 residues pruned to eliminate duplicates Z: 16 23.735 1.970 0.669 0.929 1.000 0.733 CB 1.305 16 residues pruned to eliminate duplicates Z: 57 48.824 2.211 0.613 0.702 0.911 0.643 CB 1.671 57 residues pruned to eliminate duplicates Z: 12 6.943 1.840 0.411 0.444 0.636 0.273 CB 1.342 12 residues pruned to eliminate duplicates Z: 38 34.326 2.192 0.783 0.500 0.946 0.568 CB 1.526 36 residues pruned to eliminate duplicates Z: 22 29.034 2.224 0.711 0.682 0.857 0.762 CB 1.643 22 residues pruned to eliminate duplicates Z: 16 24.438 1.945 0.641 0.940 1.000 0.867 CB 1.373 16 residues pruned to eliminate duplicates Z: 14 18.992 2.304 0.324 0.801 0.846 0.692 CB 1.569 14 residues pruned to eliminate duplicates Z: 35 44.229 2.341 0.623 0.707 0.971 0.676 CB 1.705 33 residues pruned to eliminate duplicates Z: 41 37.140 2.221 0.623 0.598 0.850 0.650 CB 1.745 41 residues pruned to eliminate duplicates Z: 78 61.564 2.253 0.782 0.647 0.922 0.688 CB 1.652 78 residues pruned to eliminate duplicates Z: 10 14.262 1.907 0.870 0.601 1.000 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 105 69.932 2.288 0.781 0.600 0.913 0.635 CB 1.675 119 residues pruned to eliminate duplicates Z: 20 35.539 2.361 0.583 0.758 0.947 0.895 CA 1.830 20 residues pruned to eliminate duplicates Z: 14 29.970 2.040 0.905 0.880 1.000 0.923 CB 1.550 14 residues pruned to eliminate duplicates Z: 16 26.923 1.949 0.855 0.931 1.000 0.733 CB 1.343 16 residues pruned to eliminate duplicates Z: 21 27.446 2.289 0.441 0.684 0.900 0.800 CB 1.746 21 residues pruned to eliminate duplicates Z: 7 9.584 2.035 0.176 0.798 0.833 0.500 CA 1.511 7 residues pruned to eliminate duplicates Z: 14 29.679 2.022 0.810 0.906 1.000 0.769 CB 1.600 14 residues pruned to eliminate duplicates Z: 58 60.679 2.337 0.810 0.637 0.930 0.632 CB 1.796 58 residues pruned to eliminate duplicates Z: 55 43.927 2.195 0.815 0.655 0.815 0.648 CB 1.594 56 residues pruned to eliminate duplicates Z: 18 38.832 2.150 0.840 0.918 1.000 0.941 CB 1.679 18 residues pruned to eliminate duplicates Z: 16 24.175 1.907 0.836 0.903 1.000 0.800 CB 1.271 16 residues pruned to eliminate duplicates Z: 19 38.941 2.217 0.818 0.822 1.000 0.722 CB 1.722 19 residues pruned to eliminate duplicates Z: 73 48.769 2.188 0.682 0.605 0.903 0.597 CB 1.565 73 residues pruned to eliminate duplicates Z: 9 9.646 1.715 0.265 0.790 1.000 0.875 CA 1.218 9 residues pruned to eliminate duplicates Z: 48 35.671 2.174 0.756 0.505 0.894 0.553 CB 1.517 31 residues pruned to eliminate duplicates Z: 13 37.711 2.151 1.048 0.926 1.000 0.583 CA 1.733 13 residues pruned to eliminate duplicates Z: 14 30.545 2.041 0.840 0.889 1.000 0.923 CB 1.624 14 residues pruned to eliminate duplicates Z: 16 26.679 1.947 0.964 0.939 1.000 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 55 46.494 2.199 0.679 0.710 0.926 0.685 CB 1.530 54 residues pruned to eliminate duplicates Z: 18 20.500 2.181 0.522 0.659 0.824 0.706 CA 1.568 18 residues pruned to eliminate duplicates Z: 29 37.752 2.226 0.961 0.597 0.893 0.536 CB 1.668 29 residues pruned to eliminate duplicates Z: 29 37.171 2.226 0.562 0.692 1.000 0.714 CB 1.695 29 residues pruned to eliminate duplicates Z: 16 19.112 1.962 0.584 0.909 0.933 0.733 CB 1.208 16 residues pruned to eliminate duplicates Z: 8 11.010 1.661 0.594 0.874 1.000 0.857 CA 1.144 8 residues pruned to eliminate duplicates Z: 35 42.956 2.338 0.803 0.579 0.912 0.647 CB 1.776 35 residues pruned to eliminate duplicates Z: 18 29.912 2.293 0.407 0.838 1.000 0.824 CB 1.681 18 residues pruned to eliminate duplicates Z: 22 28.761 2.245 0.467 0.746 0.952 0.762 CB 1.606 22 residues pruned to eliminate duplicates Z: 22 9.115 1.908 0.733 0.371 0.810 0.571 CB 0.853 22 residues pruned to eliminate duplicates Z: 37 36.457 2.224 0.804 0.498 0.972 0.556 CB 1.561 37 residues pruned to eliminate duplicates Z: 66 56.762 2.302 0.851 0.608 0.862 0.631 CB 1.731 66 residues pruned to eliminate duplicates Z: 41 37.682 2.305 0.529 0.601 0.875 0.650 CB 1.755 41 residues pruned to eliminate duplicates Z: 24 34.604 2.210 0.615 0.706 0.957 0.739 CB 1.754 24 residues pruned to eliminate duplicates Z: 16 26.443 1.971 0.907 0.924 1.000 0.800 CB 1.276 16 residues pruned to eliminate duplicates Z: 13 27.101 2.219 0.976 0.881 0.917 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 45 44.965 2.309 0.853 0.553 0.886 0.614 CB 1.698 45 residues pruned to eliminate duplicates Z: 41 41.111 2.275 0.582 0.642 0.900 0.600 CB 1.758 41 residues pruned to eliminate duplicates Z: 20 30.465 2.148 0.428 0.868 1.000 0.895 CB 1.665 20 residues pruned to eliminate duplicates Z: 61 43.964 2.190 0.574 0.615 0.917 0.683 CB 1.611 62 residues pruned to eliminate duplicates Z: 74 56.672 2.265 0.881 0.521 0.932 0.534 CB 1.637 74 residues pruned to eliminate duplicates Z: 80 64.527 2.294 0.738 0.665 0.937 0.696 CB 1.669 80 residues pruned to eliminate duplicates Z: 35 33.411 2.164 0.547 0.599 0.941 0.706 CB 1.654 35 residues pruned to eliminate duplicates Z: 18 41.565 2.126 1.028 0.924 1.000 0.765 CB 1.642 18 residues pruned to eliminate duplicates Z: 17 18.521 1.842 0.634 0.905 1.000 0.875 CB 1.095 16 residues pruned to eliminate duplicates Z: 57 54.581 2.327 0.655 0.626 0.929 0.750 CA 1.811 57 residues pruned to eliminate duplicates Z: 20 26.027 2.129 0.475 0.806 0.947 0.737 CB 1.537 20 residues pruned to eliminate duplicates Z: 13 17.989 1.973 0.396 0.824 0.917 0.667 C 1.553 13 residues pruned to eliminate duplicates Z: 16 23.579 1.925 0.900 0.913 0.933 0.600 CB 1.263 16 residues pruned to eliminate duplicates Z: 16 31.198 2.327 0.677 0.836 0.933 0.867 CB 1.655 16 residues pruned to eliminate duplicates Z: 16 28.396 2.027 0.937 0.911 0.933 0.733 CB 1.418 17 residues pruned to eliminate duplicates Z: 10 15.362 1.969 1.155 0.570 1.000 0.889 CB 1.129 10 residues pruned to eliminate duplicates Z: 44 31.028 2.110 0.890 0.493 0.837 0.558 CB 1.427 44 residues pruned to eliminate duplicates Z: 12 14.588 1.841 0.631 0.598 0.909 0.636 CB 1.467 12 residues pruned to eliminate duplicates Z: 88 56.950 2.192 0.733 0.641 0.920 0.690 CB 1.532 88 residues pruned to eliminate duplicates Z: 48 48.287 2.322 0.874 0.519 0.894 0.511 CB 1.776 48 residues pruned to eliminate duplicates Z: 30 31.234 2.210 0.482 0.641 0.966 0.793 CB 1.608 30 residues pruned to eliminate duplicates Z: 7 5.652 1.690 0.661 0.340 0.833 0.333 N 1.174 7 residues pruned to eliminate duplicates Z: 12 3.360 1.466 0.165 0.228 0.727 0.364 CB 1.122 Z: 37 34.641 2.216 0.707 0.645 0.917 0.667 CB 1.453 37 residues pruned to eliminate duplicates Z: 17 13.507 1.965 0.708 0.376 0.875 0.562 CA 1.312 29 residues pruned to eliminate duplicates Z: 28 23.625 2.049 0.445 0.594 0.926 0.593 CB 1.516 28 residues pruned to eliminate duplicates Z: 16 22.037 1.946 0.444 0.926 1.000 0.933 CB 1.420 16 residues pruned to eliminate duplicates Z: 24 31.017 2.273 0.443 0.674 0.957 0.739 CB 1.756 24 residues pruned to eliminate duplicates Z: 15 17.440 1.951 0.441 0.909 1.000 0.857 CB 1.178 15 residues pruned to eliminate duplicates Z: 23 31.704 2.324 0.461 0.687 0.955 0.818 CA 1.758 23 residues pruned to eliminate duplicates Z: 12 18.550 2.138 0.527 0.597 1.000 0.909 CA 1.561 12 residues pruned to eliminate duplicates Z: 7 2.427 1.414 0.250 0.409 0.667 0.667 C 0.925 Z: 44 44.912 2.310 0.846 0.555 0.884 0.558 CB 1.722 44 residues pruned to eliminate duplicates Z: 29 32.521 2.191 0.622 0.665 0.929 0.679 CB 1.599 29 residues pruned to eliminate duplicates Z: 40 25.310 2.048 0.954 0.407 0.795 0.487 CB 1.404 40 residues pruned to eliminate duplicates Z: 42 34.273 2.213 0.433 0.615 0.927 0.610 CB 1.633 42 residues pruned to eliminate duplicates Z: 36 33.714 2.308 0.561 0.606 0.886 0.629 CB 1.614 36 residues pruned to eliminate duplicates Z: 16 15.363 2.033 0.692 0.408 0.867 0.533 CB 1.466 16 residues pruned to eliminate duplicates Z: 16 14.436 1.842 0.417 0.889 0.933 0.733 CB 1.102 16 residues pruned to eliminate duplicates Z: 44 43.095 2.159 0.603 0.727 0.930 0.721 CB 1.664 43 residues pruned to eliminate duplicates Z: 79 63.828 2.268 0.722 0.661 0.923 0.692 CB 1.727 79 residues pruned to eliminate duplicates Z: 6 4.198 1.386 0.674 0.476 0.800 0.400 C 1.036 Z: 7 9.697 2.112 0.299 0.830 0.833 0.833 CB 1.302 7 residues pruned to eliminate duplicates Z: 10 16.525 2.180 0.464 0.598 1.000 0.889 CA 1.572 10 residues pruned to eliminate duplicates Z: 28 31.791 2.320 0.702 0.551 0.926 0.593 CB 1.592 28 residues pruned to eliminate duplicates Z: 14 15.434 1.950 0.780 0.609 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 55 43.803 2.304 0.662 0.522 0.907 0.556 CB 1.679 55 residues pruned to eliminate duplicates Z: 26 25.160 2.130 0.593 0.507 0.880 0.560 CB 1.673 26 residues pruned to eliminate duplicates Z: 12 26.073 2.172 0.822 0.762 0.909 0.727 CA 1.730 12 residues pruned to eliminate duplicates Z: 14 24.476 1.980 0.610 0.919 1.000 0.923 CA 1.500 14 residues pruned to eliminate duplicates Z: 7 8.470 1.565 1.312 0.691 1.000 0.833 CA 0.803 7 residues pruned to eliminate duplicates Z: 10 8.905 1.585 1.215 0.575 0.667 0.667 CB 1.179 10 residues pruned to eliminate duplicates Z: 19 16.528 1.898 0.578 0.528 0.944 0.611 CB 1.340 19 residues pruned to eliminate duplicates Z: 9 22.668 2.145 0.661 0.901 1.000 1.000 CA 1.606 9 residues pruned to eliminate duplicates Z: 14 16.160 1.979 0.231 0.917 1.000 0.923 CB 1.298 14 residues pruned to eliminate duplicates Z: 9 11.665 2.017 0.325 0.715 0.875 0.500 CB 1.451 9 residues pruned to eliminate duplicates Z: 22 19.831 2.117 0.317 0.530 0.857 0.619 CA 1.760 22 residues pruned to eliminate duplicates Z: 22 29.164 2.373 0.710 0.495 0.905 0.619 CB 1.742 22 residues pruned to eliminate duplicates Z: 8 3.405 1.275 0.294 0.531 0.857 0.429 CB 0.882 Z: 7 10.066 1.961 0.210 0.769 1.000 0.833 CA 1.365 7 residues pruned to eliminate duplicates Z: 43 38.161 2.326 0.693 0.544 0.881 0.595 CB 1.626 43 residues pruned to eliminate duplicates Z: 8 11.818 1.784 0.559 0.868 1.000 0.857 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 4.281 1.959 0.559 0.294 0.625 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 43 44.078 2.164 0.713 0.654 0.952 0.762 CB 1.669 43 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 25.659 2.419 0.614 0.876 1.000 0.833 CB 1.949 7 residues pruned to eliminate duplicates Z: 14 22.580 2.279 0.976 0.617 0.846 0.769 CB 1.471 14 residues pruned to eliminate duplicates Z: 8 26.425 2.304 0.752 0.877 1.000 0.857 CB 1.797 8 residues pruned to eliminate duplicates Z: 8 19.840 2.289 0.629 0.826 0.857 0.571 CA 1.770 8 residues pruned to eliminate duplicates Z: 35 38.936 2.331 0.631 0.637 0.912 0.559 CB 1.694 35 residues pruned to eliminate duplicates Z: 29 28.253 2.241 0.514 0.599 0.857 0.607 CB 1.672 29 residues pruned to eliminate duplicates Z: 29 31.919 2.168 0.561 0.611 0.964 0.714 CB 1.663 29 residues pruned to eliminate duplicates Z: 14 20.385 2.083 0.495 0.732 1.000 0.769 CA 1.474 14 residues pruned to eliminate duplicates Z: 28 38.328 2.288 0.599 0.660 1.000 0.704 CB 1.738 28 residues pruned to eliminate duplicates Z: 13 24.148 2.204 0.392 0.859 1.000 0.833 CB 1.672 13 residues pruned to eliminate duplicates Z: 35 44.017 2.342 0.644 0.660 0.971 0.706 CB 1.742 35 residues pruned to eliminate duplicates Z: 35 39.965 2.345 0.657 0.676 0.912 0.676 CB 1.646 35 residues pruned to eliminate duplicates Z: 36 38.470 2.303 0.791 0.629 0.886 0.600 CB 1.578 36 residues pruned to eliminate duplicates Z: 18 32.672 2.254 0.908 0.769 0.882 0.588 CB 1.646 24 residues pruned to eliminate duplicates Z: 20 44.081 2.187 0.977 0.818 1.000 0.579 CA 1.774 21 residues pruned to eliminate duplicates Z: 19 39.586 2.237 0.982 0.812 0.944 0.611 CB 1.698 19 residues pruned to eliminate duplicates Z: 36 37.919 2.283 0.751 0.626 0.914 0.629 CB 1.558 36 residues pruned to eliminate duplicates Z: 36 46.246 2.305 0.819 0.645 0.943 0.543 CB 1.727 36 residues pruned to eliminate duplicates Z: 47 43.472 2.262 0.849 0.529 0.913 0.565 CB 1.632 47 residues pruned to eliminate duplicates Z: 36 39.975 2.288 0.646 0.653 0.943 0.714 CB 1.650 36 residues pruned to eliminate duplicates Z: 35 28.888 2.149 0.507 0.534 0.971 0.676 CB 1.524 26 residues pruned to eliminate duplicates Z: 20 37.234 2.228 0.629 0.833 1.000 0.632 CB 1.766 29 residues pruned to eliminate duplicates Z: 19 34.955 2.323 0.729 0.749 1.000 0.667 CB 1.642 19 residues pruned to eliminate duplicates Z: 36 40.924 2.312 0.627 0.648 0.943 0.686 CB 1.699 35 residues pruned to eliminate duplicates Z: 19 20.118 2.163 0.283 0.637 0.944 0.556 CA 1.592 19 residues pruned to eliminate duplicates Z: 33 31.210 2.239 0.838 0.458 0.906 0.469 CB 1.545 33 residues pruned to eliminate duplicates Z: 34 30.805 2.201 0.708 0.513 0.909 0.545 CB 1.548 34 residues pruned to eliminate duplicates Z: 38 33.087 2.184 0.757 0.504 0.892 0.568 CB 1.584 38 residues pruned to eliminate duplicates Z: 36 34.386 2.207 0.821 0.561 0.943 0.543 CB 1.446 36 residues pruned to eliminate duplicates Z: 50 42.200 2.299 0.611 0.588 0.918 0.571 CB 1.628 50 residues pruned to eliminate duplicates Z: 18 35.983 2.273 0.960 0.742 0.941 0.706 CA 1.675 18 residues pruned to eliminate duplicates Z: 35 29.247 2.240 0.671 0.452 0.882 0.559 CB 1.595 35 residues pruned to eliminate duplicates Z: 38 34.246 2.201 0.860 0.496 0.946 0.568 CB 1.459 38 residues pruned to eliminate duplicates Z: 47 34.543 2.177 0.773 0.488 0.913 0.565 CB 1.463 47 residues pruned to eliminate duplicates Z: 35 44.283 2.280 1.095 0.582 0.941 0.588 CB 1.562 35 residues pruned to eliminate duplicates Z: 36 36.000 2.205 0.864 0.542 0.971 0.600 CB 1.463 36 residues pruned to eliminate duplicates Z: 38 30.302 2.178 0.648 0.502 0.892 0.541 CB 1.554 38 residues pruned to eliminate duplicates Z: 33 36.126 2.179 1.014 0.542 0.938 0.562 CB 1.490 33 residues pruned to eliminate duplicates Z: 24 37.310 2.327 0.945 0.650 0.957 0.565 CB 1.562 24 residues pruned to eliminate duplicates Z: 10 19.713 2.449 0.899 0.316 0.889 0.333 CB 1.948 10 residues pruned to eliminate duplicates Z: 39 29.193 2.191 0.773 0.464 0.868 0.579 CB 1.457 39 residues pruned to eliminate duplicates Z: 33 31.904 2.147 0.779 0.509 0.938 0.625 CB 1.560 33 residues pruned to eliminate duplicates Z: 49 28.563 2.102 0.755 0.438 0.854 0.542 CB 1.396 49 residues pruned to eliminate duplicates Z: 32 35.138 2.207 0.994 0.559 0.839 0.613 CB 1.615 32 residues pruned to eliminate duplicates Z: 35 33.329 2.207 1.019 0.524 0.912 0.529 CB 1.375 35 residues pruned to eliminate duplicates Z: 7 7.599 1.797 1.157 0.283 0.833 0.333 CB 1.227 5 residues pruned to eliminate duplicates Z: 6 2.785 1.303 0.255 0.484 1.000 0.400 C 0.774 6 residues pruned to eliminate duplicates Z: 47 47.225 2.288 0.963 0.548 0.891 0.609 CB 1.659 47 residues pruned to eliminate duplicates Z: 65 57.363 2.344 0.787 0.594 0.891 0.609 CB 1.756 65 residues pruned to eliminate duplicates Z: 24 52.821 2.485 1.239 0.638 0.957 0.826 CB 1.818 24 residues pruned to eliminate duplicates Z: 66 59.730 2.313 0.817 0.598 0.923 0.646 CB 1.739 66 residues pruned to eliminate duplicates Z: 44 51.153 2.345 0.885 0.582 0.930 0.605 CB 1.754 44 residues pruned to eliminate duplicates Z: 65 57.374 2.345 0.770 0.603 0.875 0.625 CB 1.790 65 residues pruned to eliminate duplicates Z: 44 46.575 2.338 0.802 0.556 0.907 0.628 CB 1.760 44 residues pruned to eliminate duplicates Z: 58 54.154 2.248 0.973 0.578 0.912 0.596 CB 1.644 58 residues pruned to eliminate duplicates Z: 64 60.924 2.385 0.781 0.602 0.889 0.651 CB 1.845 64 residues pruned to eliminate duplicates Z: 43 49.126 2.389 0.895 0.574 0.881 0.643 CB 1.770 43 residues pruned to eliminate duplicates Z: 71 50.073 2.265 0.726 0.552 0.900 0.600 CB 1.617 71 residues pruned to eliminate duplicates Z: 106 77.251 2.312 0.845 0.642 0.924 0.619 CB 1.676 124 residues pruned to eliminate duplicates Z: 6 6.839 1.794 1.047 0.376 0.800 0.600 CA 1.189 6 residues pruned to eliminate duplicates Z: 78 59.517 2.278 0.677 0.640 0.922 0.727 CB 1.689 78 residues pruned to eliminate duplicates Z: 51 51.035 2.316 0.911 0.571 0.880 0.600 CB 1.731 51 residues pruned to eliminate duplicates Z: 44 50.432 2.353 0.933 0.594 0.884 0.674 CB 1.748 44 residues pruned to eliminate duplicates Z: 44 53.798 2.347 1.088 0.563 0.907 0.628 CB 1.737 44 residues pruned to eliminate duplicates Z: 80 61.290 2.263 0.711 0.650 0.911 0.684 CB 1.698 80 residues pruned to eliminate duplicates Z: 30 40.177 2.282 1.123 0.532 0.897 0.621 CB 1.664 30 residues pruned to eliminate duplicates Z: 79 57.988 2.258 0.665 0.651 0.936 0.705 CB 1.622 79 residues pruned to eliminate duplicates Z: 66 59.987 2.326 0.831 0.588 0.908 0.569 CB 1.770 66 residues pruned to eliminate duplicates Z: 46 46.818 2.263 0.866 0.568 0.933 0.600 CB 1.658 46 residues pruned to eliminate duplicates Z: 43 45.263 2.381 0.866 0.569 0.881 0.643 CB 1.669 43 residues pruned to eliminate duplicates Z: 65 52.963 2.280 0.728 0.568 0.906 0.625 CB 1.736 65 residues pruned to eliminate duplicates Z: 47 46.777 2.242 0.949 0.558 0.913 0.543 CB 1.633 47 residues pruned to eliminate duplicates Z: 42 38.006 2.235 0.611 0.599 0.878 0.561 CB 1.708 42 residues pruned to eliminate duplicates Z: 66 57.140 2.311 0.744 0.609 0.908 0.631 CB 1.748 66 residues pruned to eliminate duplicates Z: 38 41.863 2.346 0.829 0.567 0.865 0.730 CB 1.739 38 residues pruned to eliminate duplicates Z: 19 27.084 2.210 0.694 0.617 0.889 0.556 CA 1.718 19 residues pruned to eliminate duplicates Z: 45 47.655 2.289 0.906 0.576 0.909 0.591 CB 1.684 45 residues pruned to eliminate duplicates Z: 80 62.237 2.275 0.757 0.634 0.924 0.658 CB 1.671 80 residues pruned to eliminate duplicates Z: 43 48.427 2.383 0.870 0.574 0.905 0.619 CB 1.725 43 residues pruned to eliminate duplicates Z: 43 56.173 2.402 1.018 0.602 0.905 0.714 CB 1.793 43 residues pruned to eliminate duplicates Z: 67 57.360 2.306 0.764 0.584 0.909 0.621 CB 1.761 67 residues pruned to eliminate duplicates Z: 15 24.307 2.294 0.732 0.589 0.857 0.571 CA 1.751 15 residues pruned to eliminate duplicates Z: 67 49.828 2.289 0.672 0.568 0.894 0.621 CB 1.680 67 residues pruned to eliminate duplicates Z: 106 75.845 2.307 0.793 0.644 0.943 0.686 CB 1.659 106 residues pruned to eliminate duplicates Z: 41 43.666 2.288 0.609 0.624 0.950 0.625 CB 1.757 41 residues pruned to eliminate duplicates Z: 37 39.437 2.263 0.541 0.614 0.972 0.667 CB 1.741 37 residues pruned to eliminate duplicates Z: 34 32.828 2.172 0.543 0.738 0.848 0.727 CB 1.623 34 residues pruned to eliminate duplicates Z: 78 68.261 2.312 0.774 0.664 0.948 0.675 CB 1.718 78 residues pruned to eliminate duplicates Z: 43 38.952 2.225 0.617 0.603 0.881 0.595 CB 1.720 43 residues pruned to eliminate duplicates Z: 41 44.548 2.268 0.641 0.673 0.925 0.675 CB 1.744 41 residues pruned to eliminate duplicates Z: 37 38.814 2.145 0.681 0.753 0.944 0.750 CB 1.516 37 residues pruned to eliminate duplicates Z: 34 38.739 2.229 0.543 0.784 0.970 0.879 CB 1.574 34 residues pruned to eliminate duplicates Z: 21 32.852 2.245 0.706 0.712 0.950 0.850 CB 1.666 21 residues pruned to eliminate duplicates Z: 22 30.073 2.260 0.610 0.656 0.905 0.810 CA 1.725 22 residues pruned to eliminate duplicates Z: 23 23.717 2.136 0.493 0.660 0.909 0.727 CB 1.503 23 residues pruned to eliminate duplicates Z: 67 50.458 2.290 0.739 0.581 0.864 0.652 CB 1.671 67 residues pruned to eliminate duplicates Z: 37 31.458 2.121 0.551 0.699 0.861 0.750 CB 1.544 37 residues pruned to eliminate duplicates Z: 32 33.281 2.099 0.651 0.745 0.903 0.710 CB 1.534 32 residues pruned to eliminate duplicates Z: 20 38.688 2.361 0.774 0.739 0.947 0.842 CB 1.806 20 residues pruned to eliminate duplicates Z: 64 59.915 2.327 0.848 0.622 0.905 0.714 CB 1.729 64 residues pruned to eliminate duplicates Z: 23 28.266 2.196 0.865 0.651 0.864 0.636 CB 1.481 23 residues pruned to eliminate duplicates Z: 21 38.319 2.335 0.810 0.720 0.900 0.750 CB 1.846 21 residues pruned to eliminate duplicates Z: 36 39.142 2.163 0.847 0.738 0.857 0.629 CB 1.560 36 residues pruned to eliminate duplicates Z: 50 50.187 2.254 0.744 0.704 0.898 0.714 CB 1.687 50 residues pruned to eliminate duplicates Z: 36 41.958 2.164 0.856 0.757 0.914 0.714 CB 1.536 36 residues pruned to eliminate duplicates Z: 36 43.211 2.153 0.783 0.775 0.971 0.800 CB 1.536 36 residues pruned to eliminate duplicates Z: 17 20.332 1.900 0.379 0.894 1.000 0.750 CB 1.391 17 residues pruned to eliminate duplicates Z: 35 37.241 2.046 0.620 0.832 1.000 0.765 CB 1.446 35 residues pruned to eliminate duplicates Z: 16 25.216 2.007 0.804 0.872 0.933 0.800 CB 1.405 16 residues pruned to eliminate duplicates Z: 19 20.387 1.918 0.805 0.793 0.944 0.500 CB 1.137 19 residues pruned to eliminate duplicates Z: 16 24.300 2.003 0.662 0.907 1.000 0.600 CB 1.339 16 residues pruned to eliminate duplicates Z: 17 23.086 2.060 0.885 0.802 0.875 0.750 CB 1.304 18 residues pruned to eliminate duplicates Z: 14 31.152 2.091 1.132 0.926 1.000 0.538 CB 1.359 14 residues pruned to eliminate duplicates Z: 17 23.643 1.918 0.773 0.926 0.938 0.812 CB 1.300 17 residues pruned to eliminate duplicates Z: 35 39.510 2.085 0.686 0.807 0.971 0.706 CB 1.519 35 residues pruned to eliminate duplicates Z: 17 24.619 2.009 0.904 0.811 0.938 0.500 CB 1.309 16 residues pruned to eliminate duplicates Z: 17 20.450 1.941 0.892 0.821 0.812 0.625 CB 1.298 17 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 35 B: 106 CC for partial structure against native data = 42.14 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.422, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1225 peaks > 0.5 sigma used to seed fragment search Space for about 193 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 28.366 2.207 0.443 0.822 0.947 0.684 CB 1.631 B: 16 20.844 2.270 0.317 0.833 0.867 0.867 CB 1.558 C: 18 23.175 2.234 0.444 0.731 1.000 0.647 CB 1.415 16 residues pruned to eliminate duplicates D: 20 35.416 2.196 0.675 0.834 0.947 0.842 CA 1.748 20 residues pruned to eliminate duplicates E: 20 30.477 2.204 0.380 0.846 0.947 0.842 CB 1.804 20 residues pruned to eliminate duplicates F: 13 26.638 2.092 0.631 0.891 1.000 0.917 CB 1.621 13 residues pruned to eliminate duplicates G: 15 24.749 1.961 0.821 0.880 0.929 0.714 CB 1.445 H: 14 30.904 2.048 0.828 0.918 1.000 1.000 CB 1.615 15 residues pruned to eliminate duplicates I: 18 22.681 2.197 0.440 0.754 0.882 0.765 CB 1.573 18 residues pruned to eliminate duplicates J: 20 29.084 2.154 0.409 0.859 0.947 0.789 CB 1.707 20 residues pruned to eliminate duplicates K: 8 12.867 1.982 0.443 0.751 0.857 0.857 CA 1.586 L: 14 27.565 2.060 0.785 0.828 1.000 0.769 CB 1.565 14 residues pruned to eliminate duplicates M: 8 15.348 1.889 0.692 0.790 1.000 0.857 CA 1.407 8 residues pruned to eliminate duplicates N: 15 27.539 2.176 0.795 0.786 1.000 0.714 CB 1.466 18 residues pruned to eliminate duplicates O: 20 31.574 2.176 0.472 0.803 1.000 0.842 CA 1.735 20 residues pruned to eliminate duplicates P: 14 21.830 2.037 0.361 0.881 1.000 0.923 CA 1.581 14 residues pruned to eliminate duplicates Q: 8 12.974 1.968 0.527 0.719 0.857 0.857 CA 1.562 8 residues pruned to eliminate duplicates R: 9 5.153 1.663 0.038 0.784 0.875 0.625 CB 0.940 9 residues pruned to eliminate duplicates S: 7 11.817 2.105 0.396 0.770 0.833 0.833 CA 1.551 8 residues pruned to eliminate duplicates T: 6 12.676 2.332 0.209 0.882 1.000 0.800 CB 1.454 6 residues pruned to eliminate duplicates U: 34 38.960 2.233 0.937 0.537 0.879 0.515 CB 1.721 15 residues pruned to eliminate duplicates V: 8 16.791 2.315 0.351 0.867 0.857 0.714 CA 1.732 W: 45 43.899 2.309 0.794 0.534 0.886 0.614 CB 1.743 7 residues pruned to eliminate duplicates X: 9 22.487 2.148 0.581 0.891 1.000 0.750 CA 1.683 8 residues pruned to eliminate duplicates Y: 44 50.128 2.328 0.932 0.595 0.884 0.581 CB 1.756 45 residues pruned to eliminate duplicates Z: 81 63.192 2.246 0.814 0.626 0.925 0.600 CB 1.664 58 residues pruned to eliminate duplicates Z: 9 14.945 2.218 0.389 0.766 0.750 0.750 CA 1.805 9 residues pruned to eliminate duplicates Z: 18 21.994 2.185 0.440 0.739 0.941 0.706 CB 1.454 18 residues pruned to eliminate duplicates Z: 9 16.220 2.167 0.641 0.678 0.875 0.875 CA 1.565 9 residues pruned to eliminate duplicates Z: 45 46.917 2.250 0.909 0.573 0.909 0.523 CB 1.688 45 residues pruned to eliminate duplicates Z: 15 23.066 2.193 0.679 0.799 0.929 0.643 CB 1.388 15 residues pruned to eliminate duplicates Z: 19 29.922 2.219 0.441 0.834 1.000 0.667 CB 1.653 19 residues pruned to eliminate duplicates Z: 9 19.810 2.240 1.382 0.579 0.875 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 41 42.241 2.259 0.547 0.630 0.950 0.550 CB 1.781 41 residues pruned to eliminate duplicates Z: 19 40.792 2.260 0.774 0.847 1.000 0.722 CB 1.780 19 residues pruned to eliminate duplicates Z: 44 48.151 2.301 0.911 0.580 0.907 0.558 CB 1.706 46 residues pruned to eliminate duplicates Z: 93 75.318 2.368 0.868 0.593 0.924 0.652 CB 1.757 96 residues pruned to eliminate duplicates Z: 14 30.881 2.095 0.780 0.935 1.000 1.000 CB 1.600 14 residues pruned to eliminate duplicates Z: 44 41.659 2.321 0.795 0.538 0.884 0.581 CB 1.663 44 residues pruned to eliminate duplicates Z: 13 32.845 2.207 0.816 0.898 1.000 0.750 CA 1.692 13 residues pruned to eliminate duplicates Z: 8 21.219 2.211 0.730 0.883 1.000 0.857 CA 1.515 8 residues pruned to eliminate duplicates Z: 20 34.609 2.131 0.618 0.838 1.000 0.947 CA 1.721 20 residues pruned to eliminate duplicates Z: 35 35.045 2.214 0.686 0.627 0.941 0.618 CB 1.518 30 residues pruned to eliminate duplicates Z: 8 8.308 1.959 0.398 0.678 0.714 0.714 CA 1.363 8 residues pruned to eliminate duplicates Z: 55 46.750 2.216 0.621 0.683 0.907 0.667 CB 1.651 56 residues pruned to eliminate duplicates Z: 14 31.358 2.063 0.801 0.919 1.000 0.923 CA 1.649 14 residues pruned to eliminate duplicates Z: 78 55.862 2.290 0.571 0.649 0.896 0.662 CB 1.719 78 residues pruned to eliminate duplicates Z: 79 58.802 2.270 0.684 0.635 0.897 0.667 CB 1.709 79 residues pruned to eliminate duplicates Z: 64 67.794 2.370 0.830 0.632 0.937 0.683 CB 1.858 64 residues pruned to eliminate duplicates Z: 9 20.049 2.058 0.614 0.875 1.000 1.000 CB 1.552 9 residues pruned to eliminate duplicates Z: 17 33.017 2.319 0.744 0.778 1.000 0.688 CB 1.597 17 residues pruned to eliminate duplicates Z: 10 17.200 1.927 0.580 0.861 0.889 0.889 CA 1.556 10 residues pruned to eliminate duplicates Z: 10 18.625 1.998 0.738 0.752 0.889 0.556 CA 1.607 10 residues pruned to eliminate duplicates Z: 8 4.551 1.325 0.750 0.698 0.857 0.571 CB 0.723 8 residues pruned to eliminate duplicates Z: 8 15.021 2.100 0.332 0.896 1.000 1.000 CB 1.454 8 residues pruned to eliminate duplicates Z: 18 25.916 2.228 0.360 0.772 1.000 0.765 CA 1.631 18 residues pruned to eliminate duplicates Z: 10 6.908 1.814 0.715 0.344 0.667 0.444 CB 1.316 Z: 65 54.059 2.300 0.720 0.590 0.891 0.609 CB 1.760 65 residues pruned to eliminate duplicates Z: 10 25.052 1.992 1.050 0.892 1.000 0.667 CA 1.469 9 residues pruned to eliminate duplicates Z: 44 48.117 2.311 0.802 0.590 0.907 0.605 CB 1.782 44 residues pruned to eliminate duplicates Z: 31 22.475 2.041 0.466 0.536 0.833 0.533 CA 1.589 31 residues pruned to eliminate duplicates Z: 15 13.195 1.864 0.156 0.912 1.000 1.000 CB 1.160 15 residues pruned to eliminate duplicates Z: 32 40.537 2.297 0.873 0.577 0.935 0.516 CB 1.679 35 residues pruned to eliminate duplicates Z: 66 53.621 2.304 0.674 0.560 0.923 0.615 CB 1.763 66 residues pruned to eliminate duplicates Z: 65 57.562 2.312 0.718 0.611 0.922 0.625 CB 1.770 65 residues pruned to eliminate duplicates Z: 19 32.695 2.292 0.570 0.843 0.944 0.722 CB 1.689 19 residues pruned to eliminate duplicates Z: 38 48.981 2.326 0.986 0.604 0.946 0.649 CB 1.669 26 residues pruned to eliminate duplicates Z: 79 65.765 2.263 0.873 0.674 0.897 0.692 CB 1.668 78 residues pruned to eliminate duplicates Z: 6 10.802 1.683 0.656 0.812 1.000 0.800 N 1.321 6 residues pruned to eliminate duplicates Z: 14 28.890 2.078 0.714 0.930 1.000 0.846 CB 1.573 14 residues pruned to eliminate duplicates Z: 39 28.195 2.070 0.614 0.525 0.868 0.526 CB 1.538 39 residues pruned to eliminate duplicates Z: 15 32.951 2.311 0.801 0.901 0.857 0.714 CB 1.763 15 residues pruned to eliminate duplicates Z: 16 18.516 1.949 0.228 0.941 1.000 0.867 CB 1.387 16 residues pruned to eliminate duplicates Z: 35 36.281 2.205 0.517 0.769 0.912 0.765 CB 1.607 35 residues pruned to eliminate duplicates Z: 17 22.849 1.898 0.597 0.911 1.000 0.625 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 36.283 2.356 0.728 0.904 0.933 0.867 CB 1.756 16 residues pruned to eliminate duplicates Z: 11 16.054 2.140 0.196 0.872 1.000 0.900 CB 1.446 11 residues pruned to eliminate duplicates Z: 26 29.713 2.178 0.894 0.627 0.840 0.720 CB 1.522 26 residues pruned to eliminate duplicates Z: 79 63.083 2.287 0.694 0.658 0.936 0.654 CB 1.701 79 residues pruned to eliminate duplicates Z: 6 12.258 1.928 0.568 0.804 1.000 1.000 CB 1.390 6 residues pruned to eliminate duplicates Z: 9 23.958 2.121 0.809 0.879 1.000 0.750 CB 1.601 9 residues pruned to eliminate duplicates Z: 16 24.575 1.939 0.680 0.946 1.000 0.800 CB 1.348 16 residues pruned to eliminate duplicates Z: 26 36.466 2.241 0.972 0.622 0.880 0.600 CB 1.672 26 residues pruned to eliminate duplicates Z: 65 61.260 2.320 0.850 0.641 0.938 0.688 CB 1.668 65 residues pruned to eliminate duplicates Z: 14 31.576 2.104 0.890 0.874 1.000 0.769 CB 1.603 14 residues pruned to eliminate duplicates Z: 15 21.600 1.949 0.587 0.935 1.000 1.000 CB 1.300 15 residues pruned to eliminate duplicates Z: 16 23.158 1.982 0.449 0.935 1.000 0.933 CB 1.451 16 residues pruned to eliminate duplicates Z: 16 24.267 2.276 0.426 0.766 0.933 0.600 CB 1.633 16 residues pruned to eliminate duplicates Z: 6 7.016 1.813 1.115 0.453 0.800 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 9 23.490 2.181 0.913 0.825 0.875 0.625 CA 1.717 9 residues pruned to eliminate duplicates Z: 19 39.449 2.266 0.681 0.875 1.000 0.833 CB 1.774 19 residues pruned to eliminate duplicates Z: 84 62.247 2.231 0.807 0.618 0.940 0.663 CB 1.613 79 residues pruned to eliminate duplicates Z: 14 29.700 2.087 0.729 0.901 1.000 0.923 CB 1.630 14 residues pruned to eliminate duplicates Z: 6 5.939 1.675 0.295 0.822 0.800 0.600 CA 1.158 6 residues pruned to eliminate duplicates Z: 16 27.448 1.962 0.840 0.922 1.000 0.600 CB 1.381 16 residues pruned to eliminate duplicates Z: 64 44.278 2.264 0.684 0.585 0.857 0.635 CB 1.574 64 residues pruned to eliminate duplicates Z: 24 25.611 2.223 0.524 0.617 0.826 0.826 CB 1.707 24 residues pruned to eliminate duplicates Z: 37 36.203 2.245 0.564 0.667 0.944 0.639 CB 1.560 37 residues pruned to eliminate duplicates Z: 44 48.061 2.348 0.941 0.582 0.860 0.628 CB 1.728 44 residues pruned to eliminate duplicates Z: 47 52.277 2.324 0.915 0.584 0.935 0.587 CB 1.708 47 residues pruned to eliminate duplicates Z: 79 61.507 2.279 0.660 0.637 0.949 0.679 CB 1.706 79 residues pruned to eliminate duplicates Z: 16 26.400 1.935 0.913 0.923 0.933 0.600 CB 1.386 16 residues pruned to eliminate duplicates Z: 16 17.398 1.907 0.224 0.922 1.000 0.933 CB 1.353 16 residues pruned to eliminate duplicates Z: 17 20.637 1.925 0.419 0.921 0.938 0.875 CB 1.417 17 residues pruned to eliminate duplicates Z: 47 37.455 2.184 0.814 0.492 0.891 0.630 CB 1.576 47 residues pruned to eliminate duplicates Z: 12 26.264 2.123 0.794 0.888 1.000 0.909 CB 1.498 12 residues pruned to eliminate duplicates Z: 17 24.304 2.206 0.621 0.763 0.875 0.625 CB 1.538 17 residues pruned to eliminate duplicates Z: 17 28.665 1.927 0.890 0.930 1.000 0.625 CB 1.376 18 residues pruned to eliminate duplicates Z: 7 14.489 2.103 0.545 0.769 1.000 0.833 CA 1.435 7 residues pruned to eliminate duplicates Z: 65 56.031 2.329 0.736 0.595 0.906 0.641 CB 1.746 65 residues pruned to eliminate duplicates Z: 49 44.558 2.271 0.549 0.618 0.979 0.646 CB 1.670 49 residues pruned to eliminate duplicates Z: 11 17.019 2.083 0.900 0.368 1.000 0.800 CB 1.567 11 residues pruned to eliminate duplicates Z: 71 56.385 2.286 0.670 0.659 0.886 0.629 CB 1.720 71 residues pruned to eliminate duplicates Z: 49 47.547 2.294 0.815 0.556 0.938 0.583 CB 1.664 49 residues pruned to eliminate duplicates Z: 23 26.537 2.186 0.402 0.657 0.955 0.682 CB 1.671 23 residues pruned to eliminate duplicates Z: 7 10.670 1.747 0.443 0.852 1.000 0.833 CA 1.279 7 residues pruned to eliminate duplicates Z: 14 30.269 2.053 0.905 0.857 1.000 0.923 CB 1.582 14 residues pruned to eliminate duplicates Z: 80 63.876 2.288 0.772 0.637 0.924 0.658 CB 1.688 80 residues pruned to eliminate duplicates Z: 34 36.521 2.276 0.442 0.677 0.939 0.697 CB 1.752 34 residues pruned to eliminate duplicates Z: 10 14.234 1.948 1.240 0.562 0.778 0.667 CB 1.316 Z: 36 38.316 2.191 0.657 0.752 0.914 0.771 CB 1.559 46 residues pruned to eliminate duplicates Z: 11 20.303 2.225 0.692 0.835 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 19 40.367 2.247 0.781 0.853 1.000 0.778 CB 1.757 19 residues pruned to eliminate duplicates Z: 17 24.060 1.980 0.657 0.918 0.938 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 29 36.664 2.205 0.625 0.655 1.000 0.643 CB 1.674 29 residues pruned to eliminate duplicates Z: 22 28.920 2.239 0.482 0.759 0.952 0.762 CB 1.587 22 residues pruned to eliminate duplicates Z: 17 25.031 1.941 0.779 0.925 1.000 0.812 CB 1.273 17 residues pruned to eliminate duplicates Z: 38 33.736 2.245 0.424 0.589 0.892 0.649 CA 1.787 38 residues pruned to eliminate duplicates Z: 28 35.816 2.275 0.546 0.675 1.000 0.704 CB 1.667 28 residues pruned to eliminate duplicates Z: 64 59.984 2.356 0.717 0.618 0.952 0.651 CB 1.754 64 residues pruned to eliminate duplicates Z: 71 54.101 2.244 0.721 0.636 0.857 0.671 CB 1.719 71 residues pruned to eliminate duplicates Z: 19 27.024 2.197 1.015 0.583 0.833 0.722 CB 1.595 19 residues pruned to eliminate duplicates Z: 12 38.980 2.148 1.230 0.938 1.000 0.909 CB 1.706 12 residues pruned to eliminate duplicates Z: 10 13.285 1.909 0.136 0.820 1.000 0.667 CB 1.547 10 residues pruned to eliminate duplicates Z: 18 22.157 2.177 0.425 0.835 0.882 0.647 CB 1.470 18 residues pruned to eliminate duplicates Z: 16 41.549 2.301 0.868 0.928 1.000 0.933 CB 1.748 16 residues pruned to eliminate duplicates Z: 14 29.804 2.032 0.818 0.881 1.000 0.923 CB 1.621 14 residues pruned to eliminate duplicates Z: 17 25.503 1.899 0.770 0.916 1.000 0.625 CB 1.340 17 residues pruned to eliminate duplicates Z: 7 16.440 2.239 0.187 0.892 1.000 1.000 CB 1.814 7 residues pruned to eliminate duplicates Z: 7 10.040 1.893 1.143 0.762 0.833 0.833 CA 0.960 7 residues pruned to eliminate duplicates Z: 6 2.616 1.484 0.372 0.289 0.800 0.600 CB 0.910 Z: 29 17.714 1.978 0.520 0.433 0.821 0.536 CB 1.452 29 residues pruned to eliminate duplicates Z: 20 29.833 2.136 0.491 0.814 0.947 0.789 CB 1.726 20 residues pruned to eliminate duplicates Z: 15 9.690 1.706 0.841 0.489 0.929 0.357 CB 0.897 15 residues pruned to eliminate duplicates Z: 7 10.342 1.910 0.300 0.833 1.000 0.833 CA 1.275 7 residues pruned to eliminate duplicates Z: 11 17.717 2.046 0.793 0.815 0.900 0.500 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 15.832 2.091 0.230 0.889 1.000 1.000 CA 1.567 9 residues pruned to eliminate duplicates Z: 19 12.228 1.724 0.894 0.333 0.833 0.556 CB 1.272 19 residues pruned to eliminate duplicates Z: 43 47.496 2.340 0.797 0.580 0.952 0.619 CB 1.694 43 residues pruned to eliminate duplicates 6 1.893 1.506 0.094 0.491 0.800 0.600 CB 0.648 ? Z: 26 29.521 2.267 0.673 0.610 0.880 0.720 CB 1.593 26 residues pruned to eliminate duplicates Z: 20 31.313 2.125 0.576 0.832 1.000 0.684 CB 1.611 20 residues pruned to eliminate duplicates Z: 19 42.221 2.207 0.880 0.869 1.000 0.833 CB 1.752 21 residues pruned to eliminate duplicates Z: 9 9.761 1.701 0.210 0.833 1.000 0.750 CA 1.259 9 residues pruned to eliminate duplicates Z: 31 41.405 2.193 1.100 0.595 0.967 0.600 CB 1.551 31 residues pruned to eliminate duplicates Z: 23 29.373 2.288 0.398 0.704 0.955 0.682 CB 1.703 23 residues pruned to eliminate duplicates Z: 38 39.659 2.276 0.536 0.622 0.946 0.676 CA 1.757 38 residues pruned to eliminate duplicates Z: 14 27.488 2.138 0.971 0.880 1.000 0.462 CB 1.311 14 residues pruned to eliminate duplicates Z: 40 41.819 2.233 0.825 0.546 0.949 0.590 CB 1.657 40 residues pruned to eliminate duplicates Z: 13 14.029 2.177 0.414 0.455 0.917 0.583 CA 1.503 13 residues pruned to eliminate duplicates Z: 18 22.216 2.209 0.505 0.756 0.882 0.647 CB 1.462 18 residues pruned to eliminate duplicates Z: 14 18.021 2.132 0.569 0.532 0.923 0.692 CA 1.569 14 residues pruned to eliminate duplicates Z: 66 47.304 2.294 0.603 0.553 0.877 0.554 CB 1.727 66 residues pruned to eliminate duplicates Z: 26 31.088 2.190 0.568 0.658 1.000 0.720 CB 1.564 26 residues pruned to eliminate duplicates Z: 16 21.183 1.936 0.450 0.935 1.000 0.733 CB 1.357 16 residues pruned to eliminate duplicates Z: 9 14.397 2.046 0.594 0.634 0.875 0.750 CA 1.573 9 residues pruned to eliminate duplicates Z: 9 7.761 1.601 0.454 0.482 1.000 0.625 CA 1.200 9 residues pruned to eliminate duplicates Z: 36 35.241 2.326 0.540 0.643 0.886 0.657 CB 1.642 36 residues pruned to eliminate duplicates Z: 18 16.451 2.099 1.062 0.549 0.824 0.588 CB 1.067 18 residues pruned to eliminate duplicates Z: 13 22.317 2.112 0.782 0.850 0.917 0.417 CB 1.382 13 residues pruned to eliminate duplicates Z: 25 44.334 2.352 1.118 0.642 0.958 0.667 CB 1.659 25 residues pruned to eliminate duplicates Z: 33 30.661 2.017 0.559 0.597 1.000 0.562 CA 1.571 33 residues pruned to eliminate duplicates 6 1.734 1.297 0.696 0.631 0.600 0.400 CB 0.519 ? Z: 17 18.298 1.891 0.356 0.919 1.000 0.938 CB 1.257 17 residues pruned to eliminate duplicates Z: 18 29.895 2.315 0.342 0.830 1.000 0.882 CB 1.755 18 residues pruned to eliminate duplicates Z: 17 18.352 2.208 0.933 0.570 0.750 0.562 CB 1.340 17 residues pruned to eliminate duplicates Z: 6 2.970 1.392 0.048 0.623 0.800 0.400 CB 1.014 Z: 10 17.260 2.235 0.316 0.794 0.889 0.778 CB 1.701 10 residues pruned to eliminate duplicates Z: 63 51.412 2.295 0.875 0.568 0.887 0.645 CB 1.602 63 residues pruned to eliminate duplicates Z: 8 7.591 1.730 0.993 0.614 0.714 0.714 CA 1.046 8 residues pruned to eliminate duplicates Z: 16 21.782 2.201 0.972 0.428 0.933 0.400 CB 1.495 16 residues pruned to eliminate duplicates Z: 17 24.140 2.263 0.528 0.601 0.938 0.812 CA 1.691 17 residues pruned to eliminate duplicates Z: 16 7.000 1.626 0.324 0.391 0.933 0.467 CA 1.010 16 residues pruned to eliminate duplicates Z: 16 24.665 2.160 0.735 0.748 0.867 0.867 CA 1.571 16 residues pruned to eliminate duplicates Z: 47 40.509 2.218 0.835 0.521 0.870 0.478 CA 1.653 47 residues pruned to eliminate duplicates Z: 20 23.214 2.190 0.825 0.523 0.895 0.316 CB 1.456 20 residues pruned to eliminate duplicates Z: 8 14.776 2.018 1.402 0.702 0.857 0.857 CB 1.119 14 residues pruned to eliminate duplicates Z: 32 35.100 2.244 0.953 0.507 0.871 0.645 CA 1.640 32 residues pruned to eliminate duplicates Z: 23 43.109 2.370 1.214 0.625 0.955 0.818 CB 1.632 23 residues pruned to eliminate duplicates Z: 33 27.237 2.082 0.460 0.615 0.844 0.656 CA 1.683 33 residues pruned to eliminate duplicates Z: 41 43.580 2.223 0.959 0.579 0.950 0.600 CB 1.544 41 residues pruned to eliminate duplicates Z: 12 35.088 2.124 0.944 0.937 1.000 1.000 CB 1.783 12 residues pruned to eliminate duplicates Z: 15 16.486 1.902 0.749 0.892 0.929 0.429 CB 1.025 15 residues pruned to eliminate duplicates Z: 21 32.192 2.150 0.954 0.689 0.900 0.650 CB 1.601 21 residues pruned to eliminate duplicates Z: 33 30.921 2.234 0.821 0.555 0.844 0.656 CB 1.510 33 residues pruned to eliminate duplicates Z: 32 36.648 2.257 0.922 0.595 0.839 0.677 CB 1.653 32 residues pruned to eliminate duplicates Z: 9 13.285 2.036 0.243 0.893 1.000 1.000 CA 1.332 9 residues pruned to eliminate duplicates Z: 58 47.481 2.156 0.599 0.665 0.965 0.579 CB 1.623 58 residues pruned to eliminate duplicates Z: 30 21.080 2.066 0.526 0.514 0.862 0.552 CB 1.421 30 residues pruned to eliminate duplicates Z: 18 30.905 2.245 0.895 0.586 1.000 0.765 CB 1.622 18 residues pruned to eliminate duplicates Z: 25 34.558 2.243 0.901 0.664 0.958 0.667 CB 1.482 25 residues pruned to eliminate duplicates Z: 7 9.411 1.640 0.283 0.809 1.000 0.833 CA 1.395 7 residues pruned to eliminate duplicates Z: 42 43.528 2.335 0.847 0.575 0.902 0.585 CB 1.626 42 residues pruned to eliminate duplicates Z: 8 16.616 2.350 0.242 0.759 1.000 0.857 CA 1.710 8 residues pruned to eliminate duplicates Z: 49 36.082 2.151 0.682 0.515 0.854 0.521 CA 1.661 49 residues pruned to eliminate duplicates Z: 6 7.511 2.003 -0.061 0.611 1.000 0.800 CB 1.607 6 residues pruned to eliminate duplicates Z: 32 34.000 2.122 1.021 0.640 0.871 0.645 CB 1.434 32 residues pruned to eliminate duplicates Z: 24 28.270 2.266 0.614 0.503 0.957 0.609 CB 1.680 24 residues pruned to eliminate duplicates Z: 19 32.800 2.278 0.477 0.866 1.000 0.722 CB 1.682 19 residues pruned to eliminate duplicates Z: 107 75.065 2.300 0.899 0.637 0.906 0.594 CB 1.622 107 residues pruned to eliminate duplicates Z: 21 30.269 2.066 0.685 0.652 1.000 0.550 CA 1.687 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 41.269 2.335 0.661 0.659 0.943 0.743 CB 1.646 45 residues pruned to eliminate duplicates Z: 36 38.120 2.328 0.536 0.660 0.943 0.657 CB 1.647 36 residues pruned to eliminate duplicates Z: 37 38.004 2.277 0.564 0.632 0.944 0.639 CB 1.664 37 residues pruned to eliminate duplicates Z: 37 35.499 2.306 0.556 0.620 0.917 0.556 CB 1.606 37 residues pruned to eliminate duplicates Z: 36 40.603 2.326 0.585 0.644 0.943 0.629 CB 1.725 36 residues pruned to eliminate duplicates Z: 29 32.342 2.254 0.539 0.623 0.929 0.714 CB 1.690 29 residues pruned to eliminate duplicates Z: 37 37.779 2.307 0.610 0.601 0.917 0.528 CB 1.679 37 residues pruned to eliminate duplicates Z: 36 42.738 2.351 0.694 0.673 0.943 0.771 CB 1.641 35 residues pruned to eliminate duplicates Z: 36 44.237 2.337 0.856 0.675 0.914 0.686 CB 1.605 36 residues pruned to eliminate duplicates Z: 33 38.967 2.251 0.869 0.595 0.938 0.594 CB 1.595 33 residues pruned to eliminate duplicates Z: 24 31.986 2.178 0.694 0.632 0.913 0.522 CB 1.749 24 residues pruned to eliminate duplicates Z: 29 38.341 2.337 0.846 0.616 0.893 0.679 CB 1.686 29 residues pruned to eliminate duplicates Z: 22 34.732 2.263 0.746 0.676 0.952 0.667 CB 1.713 22 residues pruned to eliminate duplicates Z: 37 37.081 2.289 0.659 0.611 0.889 0.611 CB 1.648 37 residues pruned to eliminate duplicates Z: 35 44.165 2.380 0.689 0.652 0.941 0.676 CB 1.738 35 residues pruned to eliminate duplicates Z: 37 41.087 2.305 0.556 0.627 0.972 0.694 CB 1.742 36 residues pruned to eliminate duplicates Z: 26 28.077 2.206 0.407 0.603 1.000 0.600 CB 1.640 26 residues pruned to eliminate duplicates Z: 37 40.210 2.310 0.737 0.630 0.917 0.583 CB 1.613 38 residues pruned to eliminate duplicates Z: 36 43.016 2.326 0.716 0.666 0.943 0.629 CB 1.657 36 residues pruned to eliminate duplicates Z: 34 36.488 2.270 0.625 0.587 0.970 0.606 CB 1.634 33 residues pruned to eliminate duplicates Z: 37 36.230 2.270 0.622 0.639 0.917 0.667 CB 1.571 37 residues pruned to eliminate duplicates Z: 36 40.521 2.337 0.632 0.664 0.943 0.714 CB 1.637 36 residues pruned to eliminate duplicates Z: 19 26.034 2.384 0.683 0.514 0.889 0.611 CB 1.696 19 residues pruned to eliminate duplicates Z: 36 42.762 2.311 0.705 0.693 0.914 0.629 CB 1.682 36 residues pruned to eliminate duplicates Z: 13 12.564 2.107 0.569 0.420 0.917 0.333 CB 1.301 13 residues pruned to eliminate duplicates Z: 36 39.952 2.348 0.625 0.668 0.914 0.743 CB 1.658 36 residues pruned to eliminate duplicates Z: 37 39.652 2.319 0.669 0.633 0.944 0.667 CB 1.596 37 residues pruned to eliminate duplicates Z: 36 41.453 2.340 0.687 0.659 0.914 0.714 CB 1.676 36 residues pruned to eliminate duplicates Z: 35 45.775 2.401 0.707 0.679 0.941 0.735 CB 1.726 35 residues pruned to eliminate duplicates Z: 35 43.602 2.391 0.673 0.654 0.941 0.618 CB 1.721 35 residues pruned to eliminate duplicates Z: 10 17.079 1.976 1.042 0.692 0.889 0.556 CB 1.332 10 residues pruned to eliminate duplicates Z: 36 38.890 2.358 0.614 0.638 0.914 0.657 CB 1.661 36 residues pruned to eliminate duplicates Z: 11 14.393 2.167 0.648 0.627 0.800 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 38 39.064 2.204 0.986 0.507 0.946 0.568 CB 1.539 38 residues pruned to eliminate duplicates Z: 46 32.466 2.128 0.630 0.488 0.911 0.556 CB 1.550 46 residues pruned to eliminate duplicates Z: 31 39.785 2.323 0.928 0.576 0.867 0.633 CB 1.740 31 residues pruned to eliminate duplicates Z: 47 36.137 2.115 0.825 0.457 0.957 0.500 CB 1.508 47 residues pruned to eliminate duplicates Z: 31 38.362 2.264 0.921 0.568 0.900 0.600 CB 1.675 31 residues pruned to eliminate duplicates Z: 29 38.439 2.294 0.919 0.549 0.893 0.607 CB 1.761 29 residues pruned to eliminate duplicates Z: 40 37.408 2.237 0.795 0.506 0.923 0.436 CB 1.606 40 residues pruned to eliminate duplicates Z: 38 36.109 2.186 0.837 0.513 0.946 0.622 CB 1.542 38 residues pruned to eliminate duplicates Z: 50 39.737 2.131 0.873 0.470 0.959 0.551 CB 1.529 50 residues pruned to eliminate duplicates Z: 31 43.237 2.313 1.050 0.569 0.933 0.667 CB 1.668 31 residues pruned to eliminate duplicates Z: 39 35.438 2.151 0.833 0.517 0.895 0.526 CB 1.602 39 residues pruned to eliminate duplicates Z: 42 47.857 2.251 0.994 0.598 0.951 0.634 CB 1.594 42 residues pruned to eliminate duplicates Z: 27 40.871 2.329 0.966 0.582 0.923 0.500 CB 1.752 27 residues pruned to eliminate duplicates Z: 33 39.752 2.224 1.027 0.513 0.938 0.531 CB 1.641 33 residues pruned to eliminate duplicates Z: 37 37.750 2.146 0.959 0.500 0.944 0.528 CB 1.584 37 residues pruned to eliminate duplicates Z: 41 34.151 2.183 0.937 0.507 0.850 0.500 CB 1.492 41 residues pruned to eliminate duplicates Z: 40 34.274 2.173 0.924 0.494 0.872 0.590 CB 1.514 40 residues pruned to eliminate duplicates Z: 44 37.241 2.179 0.914 0.530 0.907 0.581 CB 1.457 44 residues pruned to eliminate duplicates Z: 40 34.032 2.168 0.863 0.498 0.897 0.564 CB 1.506 40 residues pruned to eliminate duplicates Z: 43 44.943 2.258 1.021 0.524 0.929 0.595 CB 1.599 43 residues pruned to eliminate duplicates Z: 43 37.440 2.129 0.920 0.493 0.952 0.643 CB 1.494 43 residues pruned to eliminate duplicates Z: 38 32.973 2.156 0.904 0.480 0.865 0.514 CB 1.559 38 residues pruned to eliminate duplicates Z: 38 34.702 2.177 0.930 0.501 0.892 0.568 CB 1.521 38 residues pruned to eliminate duplicates Z: 33 33.047 2.187 0.930 0.526 0.875 0.656 CB 1.541 33 residues pruned to eliminate duplicates Z: 38 33.655 2.182 0.829 0.519 0.865 0.595 CB 1.573 38 residues pruned to eliminate duplicates Z: 50 42.248 2.255 0.858 0.483 0.898 0.571 CB 1.632 50 residues pruned to eliminate duplicates Z: 49 44.221 2.270 0.791 0.531 0.896 0.604 CB 1.700 49 residues pruned to eliminate duplicates Z: 94 67.834 2.343 0.682 0.586 0.935 0.645 CB 1.757 94 residues pruned to eliminate duplicates Z: 48 44.532 2.226 0.865 0.523 0.894 0.468 CB 1.712 48 residues pruned to eliminate duplicates Z: 79 62.350 2.281 0.829 0.643 0.897 0.641 CB 1.650 79 residues pruned to eliminate duplicates Z: 6 4.918 1.714 0.275 0.420 0.800 0.800 C 1.367 Z: 6 4.986 1.729 0.552 0.291 0.800 0.400 C 1.313 Z: 6 4.320 1.907 0.246 0.238 0.800 0.400 CA 1.378 Z: 6 5.370 1.864 0.575 0.364 0.800 0.600 CA 1.182 6 residues pruned to eliminate duplicates Z: 66 58.068 2.359 0.733 0.600 0.908 0.554 CB 1.764 66 residues pruned to eliminate duplicates Z: 54 52.493 2.304 0.890 0.542 0.981 0.736 CB 1.619 90 residues pruned to eliminate duplicates Z: 48 46.494 2.305 0.930 0.544 0.872 0.617 CB 1.674 48 residues pruned to eliminate duplicates Z: 66 60.496 2.334 0.773 0.614 0.938 0.600 CB 1.734 66 residues pruned to eliminate duplicates Z: 47 47.248 2.296 0.924 0.558 0.870 0.543 CB 1.715 47 residues pruned to eliminate duplicates Z: 64 63.109 2.385 0.757 0.629 0.921 0.651 CB 1.825 64 residues pruned to eliminate duplicates Z: 67 58.403 2.335 0.832 0.602 0.879 0.621 CB 1.735 67 residues pruned to eliminate duplicates Z: 66 59.349 2.332 0.764 0.633 0.892 0.646 CB 1.771 66 residues pruned to eliminate duplicates Z: 79 66.119 2.291 0.754 0.648 0.936 0.679 CB 1.733 79 residues pruned to eliminate duplicates Z: 68 60.823 2.341 0.695 0.607 0.955 0.672 CB 1.771 68 residues pruned to eliminate duplicates Z: 43 51.194 2.385 0.922 0.584 0.905 0.619 CB 1.758 43 residues pruned to eliminate duplicates Z: 67 57.099 2.282 0.701 0.600 0.924 0.606 CB 1.782 67 residues pruned to eliminate duplicates Z: 43 52.608 2.368 0.957 0.586 0.905 0.595 CB 1.782 43 residues pruned to eliminate duplicates Z: 66 53.037 2.334 0.677 0.583 0.892 0.585 CB 1.739 66 residues pruned to eliminate duplicates Z: 65 63.543 2.340 0.789 0.619 0.953 0.656 CB 1.779 65 residues pruned to eliminate duplicates Z: 38 42.763 2.317 0.878 0.601 0.919 0.676 CB 1.598 38 residues pruned to eliminate duplicates Z: 58 41.344 2.128 0.491 0.656 0.912 0.614 CB 1.638 58 residues pruned to eliminate duplicates Z: 79 59.864 2.265 0.738 0.638 0.897 0.641 CB 1.686 79 residues pruned to eliminate duplicates Z: 107 78.018 2.276 0.858 0.628 0.943 0.623 CB 1.683 125 residues pruned to eliminate duplicates Z: 8 13.200 2.152 0.408 0.572 1.000 0.714 CA 1.536 8 residues pruned to eliminate duplicates Z: 66 54.449 2.322 0.734 0.598 0.892 0.646 CB 1.711 66 residues pruned to eliminate duplicates Z: 16 20.361 2.123 0.610 0.500 0.867 0.400 CA 1.774 16 residues pruned to eliminate duplicates Z: 70 56.318 2.283 0.807 0.556 0.899 0.609 CB 1.732 70 residues pruned to eliminate duplicates Z: 65 53.969 2.320 0.736 0.592 0.891 0.703 CB 1.722 65 residues pruned to eliminate duplicates Z: 20 22.739 2.181 0.733 0.566 0.789 0.526 CA 1.639 20 residues pruned to eliminate duplicates Z: 39 39.461 2.254 0.582 0.614 0.921 0.605 CA 1.749 39 residues pruned to eliminate duplicates Z: 47 50.065 2.318 0.848 0.585 0.935 0.543 CB 1.700 47 residues pruned to eliminate duplicates Z: 116 69.269 2.245 0.759 0.611 0.904 0.704 CB 1.628 78 residues pruned to eliminate duplicates Z: 6 4.500 1.503 0.505 0.284 1.000 0.800 CA 1.136 6 residues pruned to eliminate duplicates Z: 49 36.071 2.137 0.450 0.634 0.938 0.667 CB 1.581 49 residues pruned to eliminate duplicates Z: 76 55.021 2.231 0.677 0.597 0.933 0.680 CB 1.657 76 residues pruned to eliminate duplicates Z: 17 22.595 2.014 0.694 0.772 0.875 0.750 CB 1.488 17 residues pruned to eliminate duplicates Z: 41 47.410 2.249 0.806 0.643 0.975 0.700 CB 1.655 41 residues pruned to eliminate duplicates Z: 35 36.334 2.190 0.516 0.780 0.912 0.794 CB 1.609 35 residues pruned to eliminate duplicates Z: 37 35.009 2.143 0.606 0.700 0.917 0.806 CB 1.540 37 residues pruned to eliminate duplicates Z: 36 33.630 2.112 0.481 0.752 0.971 0.743 CB 1.495 36 residues pruned to eliminate duplicates Z: 22 29.318 2.260 0.550 0.665 0.952 0.714 CB 1.646 22 residues pruned to eliminate duplicates Z: 22 27.393 2.280 0.474 0.664 0.905 0.762 CA 1.689 22 residues pruned to eliminate duplicates Z: 20 33.654 2.347 0.598 0.771 0.947 0.895 CB 1.709 20 residues pruned to eliminate duplicates Z: 35 38.680 2.180 0.749 0.778 0.882 0.765 CB 1.542 35 residues pruned to eliminate duplicates Z: 78 64.293 2.276 0.783 0.651 0.922 0.714 CB 1.700 78 residues pruned to eliminate duplicates Z: 81 61.670 2.195 0.883 0.616 0.938 0.688 CB 1.594 81 residues pruned to eliminate duplicates Z: 53 49.095 2.194 0.739 0.704 0.885 0.750 CB 1.675 53 residues pruned to eliminate duplicates Z: 55 50.421 2.220 0.752 0.700 0.907 0.667 CB 1.619 55 residues pruned to eliminate duplicates Z: 36 40.624 2.160 0.783 0.748 0.943 0.686 CB 1.515 36 residues pruned to eliminate duplicates Z: 17 19.713 1.920 0.578 0.818 0.938 0.750 CB 1.317 17 residues pruned to eliminate duplicates Z: 19 18.782 1.884 0.454 0.707 1.000 0.667 CB 1.339 19 residues pruned to eliminate duplicates Z: 79 64.606 2.254 0.780 0.648 0.949 0.654 CB 1.673 79 residues pruned to eliminate duplicates Z: 17 28.490 1.969 0.850 0.926 1.000 0.812 CB 1.372 17 residues pruned to eliminate duplicates Z: 17 24.284 1.909 0.739 0.939 1.000 0.750 CB 1.271 17 residues pruned to eliminate duplicates Z: 16 26.509 2.060 0.664 0.842 1.000 0.600 CB 1.488 16 residues pruned to eliminate duplicates Z: 18 23.824 1.933 0.732 0.794 0.941 0.588 CB 1.417 18 residues pruned to eliminate duplicates Z: 16 26.256 2.059 0.781 0.855 0.933 0.600 CB 1.461 16 residues pruned to eliminate duplicates Z: 15 26.657 2.024 0.824 0.927 1.000 0.786 CB 1.352 16 residues pruned to eliminate duplicates Z: 16 28.076 1.977 0.965 0.933 0.933 0.667 CB 1.395 16 residues pruned to eliminate duplicates Z: 16 23.887 2.033 0.625 0.869 0.933 0.800 CB 1.461 15 residues pruned to eliminate duplicates Z: 16 27.072 1.995 0.797 0.943 1.000 0.733 CB 1.351 16 residues pruned to eliminate duplicates Z: 17 22.587 1.977 0.750 0.801 0.875 0.562 CB 1.433 17 residues pruned to eliminate duplicates Z: 16 25.942 2.042 0.791 0.871 0.933 0.667 CB 1.431 16 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 106 CC for partial structure against native data = 30.59 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.421, Connect. = 0.671 for dens.mod. cycle 1 = 0.305, Contrast = 0.477, Connect. = 0.698 for dens.mod. cycle 2 = 0.305, Contrast = 0.578, Connect. = 0.745 for dens.mod. cycle 3 = 0.305, Contrast = 0.582, Connect. = 0.749 for dens.mod. cycle 4 = 0.305, Contrast = 0.595, Connect. = 0.754 for dens.mod. cycle 5 TimeTaking 72.88