null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:14:23 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: ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.ins Phases from ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.phi Native data from ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.hkl Listing output to ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.lst Phases output to ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.phs Poly-Ala trace output to ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 21064 Reflections read from file ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.phi 21064 Reflections read from file ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.hkl 21064 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.001020h^2 +0.000385k^2 -0.000009l^2 +0.000000kl +0.000000hl +0.000000hk 85 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 64 x 128 x 35 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.652 ** -f missing ?? ** = 0.245, Contrast = 0.075, Connect. = 0.530 for dens.mod. cycle 1 = 0.266, Contrast = 0.220, Connect. = 0.560 for dens.mod. cycle 2 = 0.287, Contrast = 0.355, Connect. = 0.651 for dens.mod. cycle 3 = 0.297, Contrast = 0.422, Connect. = 0.686 for dens.mod. cycle 4 = 0.300, Contrast = 0.463, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.490, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.508, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.519, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1289 peaks > 0.5 sigma used to seed fragment search Space for about 247 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 51 29.468 1.975 0.622 0.724 0.920 0.700 CB 1.155 B: 13 19.270 1.911 0.524 0.812 1.000 0.750 CB 1.456 C: 13 13.392 1.886 0.613 0.839 0.833 0.667 CB 1.139 13 residues pruned to eliminate duplicates D: 15 14.038 1.828 0.292 0.793 0.857 0.714 CB 1.433 16 residues pruned to eliminate duplicates E: 25 24.556 1.947 0.653 0.844 1.000 0.583 CB 1.159 25 residues pruned to eliminate duplicates F: 9 12.718 1.815 0.467 0.870 1.000 0.750 CA 1.234 G: 12 13.393 1.830 0.190 0.820 1.000 0.818 CB 1.405 H: 13 17.051 1.887 0.812 0.882 0.833 0.583 CB 1.250 12 residues pruned to eliminate duplicates I: 9 12.440 1.803 0.618 0.869 1.000 1.000 CA 1.101 9 residues pruned to eliminate duplicates J: 7 7.089 1.665 0.782 0.681 0.833 0.667 CB 0.991 K: 7 5.296 1.782 0.522 0.564 0.833 0.833 CB 0.899 8 residues pruned to eliminate duplicates L: 25 23.973 1.912 0.636 0.839 1.000 0.833 CB 1.168 25 residues pruned to eliminate duplicates M: 23 27.407 2.007 0.786 0.884 1.000 0.682 CB 1.178 23 residues pruned to eliminate duplicates N: 9 12.472 1.774 0.531 0.899 1.000 0.625 CA 1.160 9 residues pruned to eliminate duplicates O: 12 18.646 1.978 0.606 0.885 0.909 0.727 CB 1.406 13 residues pruned to eliminate duplicates P: 22 23.200 2.001 0.780 0.874 1.000 0.762 CB 1.034 22 residues pruned to eliminate duplicates Q: 18 21.051 2.003 0.764 0.876 0.941 0.765 CB 1.116 18 residues pruned to eliminate duplicates R: 16 18.099 1.895 0.420 0.866 0.933 0.800 CB 1.362 S: 37 27.364 1.974 0.691 0.720 0.972 0.722 CB 1.152 36 residues pruned to eliminate duplicates T: 17 19.239 1.840 0.654 0.810 0.875 0.688 CB 1.379 16 residues pruned to eliminate duplicates U: 23 27.611 2.008 0.765 0.882 1.000 0.818 CB 1.202 23 residues pruned to eliminate duplicates V: 18 15.507 1.893 0.627 0.492 0.882 0.471 CB 1.396 8 residues pruned to eliminate duplicates W: 12 12.683 1.822 0.890 0.870 0.818 0.636 CB 0.990 12 residues pruned to eliminate duplicates X: 12 13.610 1.914 0.696 0.880 0.909 0.727 CB 1.008 12 residues pruned to eliminate duplicates Y: 11 15.230 1.722 0.598 0.871 1.000 0.900 CB 1.276 Z: 11 15.145 1.796 0.724 0.827 0.800 0.600 CB 1.456 12 residues pruned to eliminate duplicates Z: 9 12.599 1.832 0.503 0.836 1.000 0.750 CB 1.211 Z: 8 14.143 1.862 0.670 0.842 1.000 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 14 19.010 1.819 0.659 0.874 1.000 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 17 20.106 1.855 0.593 0.877 0.938 0.688 CA 1.318 17 residues pruned to eliminate duplicates Z: 23 25.390 1.978 0.838 0.886 0.955 0.591 CB 1.126 23 residues pruned to eliminate duplicates Z: 12 18.062 2.030 0.624 0.904 0.909 0.727 CB 1.295 12 residues pruned to eliminate duplicates Z: 11 10.242 1.708 0.166 0.899 1.000 0.900 CB 1.163 11 residues pruned to eliminate duplicates Z: 24 25.013 2.005 0.671 0.871 1.000 0.696 CB 1.136 24 residues pruned to eliminate duplicates Z: 6 12.295 1.709 1.163 0.670 1.000 0.800 CB 1.271 7 residues pruned to eliminate duplicates Z: 23 23.697 2.005 0.855 0.821 0.909 0.727 CB 1.131 23 residues pruned to eliminate duplicates Z: 15 15.496 1.838 0.577 0.886 0.929 0.786 CB 1.110 Z: 23 22.744 1.958 0.857 0.871 0.909 0.591 CB 1.071 23 residues pruned to eliminate duplicates Z: 14 18.573 1.809 0.910 0.877 0.923 0.923 CB 1.173 14 residues pruned to eliminate duplicates Z: 7 6.655 1.998 0.327 0.594 0.833 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 30 15.848 1.834 0.594 0.522 0.828 0.483 CB 1.190 19 residues pruned to eliminate duplicates Z: 9 13.310 1.791 0.766 0.906 1.000 0.750 CB 1.058 9 residues pruned to eliminate duplicates Z: 21 14.914 1.937 0.393 0.665 0.900 0.700 CB 1.179 11 residues pruned to eliminate duplicates Z: 15 13.355 1.893 0.659 0.756 0.929 0.571 CB 0.975 14 residues pruned to eliminate duplicates Z: 18 15.998 1.813 0.383 0.848 0.882 0.706 CA 1.302 18 residues pruned to eliminate duplicates Z: 10 12.245 1.839 0.707 0.848 0.889 0.444 CB 1.085 9 residues pruned to eliminate duplicates Z: 6 6.490 1.563 0.405 0.679 1.000 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 51 23.254 1.896 0.612 0.548 0.880 0.620 CB 1.167 34 residues pruned to eliminate duplicates Z: 17 23.527 2.042 0.833 0.874 0.938 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 25 23.112 1.910 0.622 0.844 0.958 0.750 CB 1.182 25 residues pruned to eliminate duplicates Z: 10 12.896 1.895 0.315 0.903 1.000 1.000 CB 1.229 10 residues pruned to eliminate duplicates Z: 11 10.935 1.741 0.358 0.861 1.000 0.900 CB 1.074 12 residues pruned to eliminate duplicates Z: 13 12.890 1.747 0.740 0.798 0.917 0.667 CB 1.029 13 residues pruned to eliminate duplicates Z: 10 10.776 1.881 0.550 0.764 0.778 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 8 12.772 1.905 0.339 0.766 1.000 0.286 CB 1.494 8 residues pruned to eliminate duplicates Z: 6 2.936 1.572 0.026 0.499 0.800 0.600 CB 1.018 Z: 6 4.529 1.906 0.145 0.883 0.800 0.800 CB 0.838 6 residues pruned to eliminate duplicates Z: 17 24.534 1.847 0.851 0.882 0.938 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 24 26.035 2.000 0.797 0.864 0.957 0.565 CB 1.158 24 residues pruned to eliminate duplicates Z: 9 12.066 1.887 0.528 0.878 0.750 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 24 19.244 1.943 0.660 0.830 0.870 0.609 CB 1.076 24 residues pruned to eliminate duplicates Z: 23 22.158 1.970 0.435 0.872 1.000 0.636 CB 1.217 23 residues pruned to eliminate duplicates Z: 17 16.864 1.741 0.716 0.908 1.000 0.750 CB 1.003 15 residues pruned to eliminate duplicates Z: 16 20.858 1.877 0.580 0.888 1.000 0.667 CB 1.309 16 residues pruned to eliminate duplicates Z: 17 19.989 1.774 0.579 0.849 1.000 0.625 CA 1.322 17 residues pruned to eliminate duplicates Z: 35 28.787 2.038 0.656 0.723 0.971 0.676 CB 1.232 35 residues pruned to eliminate duplicates Z: 40 21.797 1.909 0.580 0.557 0.897 0.667 CB 1.220 46 residues pruned to eliminate duplicates Z: 10 8.827 1.658 0.773 0.537 0.889 0.778 CB 1.086 7 residues pruned to eliminate duplicates Z: 18 19.958 2.006 0.939 0.814 0.824 0.706 CB 1.150 18 residues pruned to eliminate duplicates Z: 26 19.916 1.918 0.581 0.609 0.920 0.600 CB 1.287 26 residues pruned to eliminate duplicates Z: 8 11.086 1.850 0.491 0.881 0.857 0.714 CB 1.283 8 residues pruned to eliminate duplicates Z: 9 11.197 1.739 0.416 0.903 1.000 1.000 CA 1.146 9 residues pruned to eliminate duplicates Z: 11 14.823 1.945 0.547 0.866 0.900 0.900 CB 1.267 11 residues pruned to eliminate duplicates Z: 10 14.057 1.927 0.268 0.911 1.000 0.889 CB 1.359 10 residues pruned to eliminate duplicates Z: 11 9.894 1.733 0.264 0.871 0.900 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 10 18.171 1.961 0.717 0.925 0.889 0.889 CB 1.421 10 residues pruned to eliminate duplicates Z: 7 7.611 1.575 0.439 0.814 1.000 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 10 8.959 1.907 0.346 0.814 0.778 0.778 CB 1.139 10 residues pruned to eliminate duplicates Z: 13 16.545 1.852 0.418 0.899 1.000 1.000 CB 1.300 13 residues pruned to eliminate duplicates Z: 6 7.145 1.672 0.659 0.850 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 10 10.368 1.793 0.376 0.851 1.000 0.667 CB 1.036 10 residues pruned to eliminate duplicates Z: 13 20.669 1.893 0.763 0.870 1.000 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 17 21.172 1.845 0.556 0.888 1.000 0.438 CB 1.328 17 residues pruned to eliminate duplicates Z: 23 24.327 1.995 0.561 0.857 1.000 0.636 CB 1.228 23 residues pruned to eliminate duplicates Z: 17 17.261 1.720 0.731 0.732 0.875 0.562 CB 1.344 16 residues pruned to eliminate duplicates Z: 12 13.315 1.743 0.538 0.869 1.000 0.818 CB 1.094 12 residues pruned to eliminate duplicates Z: 12 11.204 1.938 0.531 0.552 0.818 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 15.240 1.943 0.552 0.886 1.000 0.818 CB 1.100 12 residues pruned to eliminate duplicates Z: 14 14.972 1.871 0.695 0.868 0.923 0.538 CB 1.037 14 residues pruned to eliminate duplicates Z: 12 23.303 1.949 0.884 0.905 1.000 0.909 CB 1.362 12 residues pruned to eliminate duplicates Z: 16 22.832 1.860 0.697 0.928 1.000 0.667 CB 1.307 16 residues pruned to eliminate duplicates Z: 13 14.620 1.839 0.302 0.846 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 8 8.039 1.831 0.283 0.688 0.857 0.714 CB 1.270 10 residues pruned to eliminate duplicates Z: 6 2.727 1.485 0.034 0.297 0.800 0.600 N 1.245 Z: 11 13.606 1.714 0.521 0.904 1.000 0.900 CB 1.176 11 residues pruned to eliminate duplicates Z: 9 7.155 1.784 0.551 0.476 0.875 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 25 24.669 1.921 0.682 0.828 0.958 0.625 CB 1.225 25 residues pruned to eliminate duplicates Z: 7 7.738 1.871 0.570 0.495 0.833 0.500 CA 1.297 Z: 7 7.534 1.930 0.886 0.355 0.667 0.500 CA 1.482 7 residues pruned to eliminate duplicates Z: 12 12.336 1.824 0.459 0.677 0.909 0.727 CA 1.305 12 residues pruned to eliminate duplicates Z: 14 16.077 1.811 0.555 0.864 1.000 0.769 CA 1.160 15 residues pruned to eliminate duplicates Z: 12 16.402 1.865 0.606 0.849 0.909 0.818 CB 1.347 12 residues pruned to eliminate duplicates Z: 14 12.291 1.830 0.598 0.885 0.923 0.769 CB 0.912 14 residues pruned to eliminate duplicates Z: 11 4.805 1.756 0.264 0.400 0.700 0.500 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 6.320 1.544 0.157 0.764 1.000 0.800 C 1.251 6 residues pruned to eliminate duplicates Z: 12 13.157 1.845 0.436 0.934 1.000 0.909 CB 1.045 12 residues pruned to eliminate duplicates Z: 10 5.026 1.558 0.455 0.493 0.778 0.778 CB 0.957 10 residues pruned to eliminate duplicates Z: 28 24.282 1.857 0.797 0.617 0.963 0.593 CB 1.302 28 residues pruned to eliminate duplicates Z: 57 29.972 1.940 0.622 0.656 0.964 0.714 CB 1.142 57 residues pruned to eliminate duplicates Z: 18 20.248 1.855 0.598 0.886 0.882 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 6 3.394 1.723 -0.016 0.597 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 10 17.045 1.918 0.765 0.866 0.889 0.556 CB 1.382 10 residues pruned to eliminate duplicates Z: 6 6.713 1.667 0.479 0.798 1.000 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 10 7.425 1.569 0.489 0.549 1.000 0.889 CB 1.010 10 residues pruned to eliminate duplicates Z: 37 27.231 1.968 0.663 0.702 0.944 0.694 CB 1.222 37 residues pruned to eliminate duplicates Z: 10 9.768 1.872 0.057 0.847 1.000 0.667 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 5.067 1.574 0.277 0.740 0.833 0.500 CB 0.996 Z: 13 12.320 1.746 0.522 0.843 0.917 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 12 15.143 1.890 0.623 0.850 0.909 0.364 CB 1.213 12 residues pruned to eliminate duplicates 6 1.651 1.430 -0.117 0.392 1.000 0.800 CB 0.656 ? Z: 13 14.026 1.819 0.588 0.900 1.000 1.000 CB 1.002 13 residues pruned to eliminate duplicates Z: 8 3.442 1.655 0.489 0.339 0.714 0.286 CB 0.881 8 residues pruned to eliminate duplicates Z: 39 22.857 1.879 0.580 0.550 0.921 0.605 CB 1.291 39 residues pruned to eliminate duplicates Z: 45 19.150 1.828 0.473 0.521 0.864 0.545 CB 1.217 51 residues pruned to eliminate duplicates Z: 64 34.546 1.937 0.677 0.703 0.968 0.635 CB 1.150 64 residues pruned to eliminate duplicates Z: 38 16.544 1.733 0.501 0.455 0.919 0.459 CB 1.191 32 residues pruned to eliminate duplicates Z: 14 12.900 1.746 0.525 0.868 0.923 0.615 CB 1.064 14 residues pruned to eliminate duplicates Z: 47 27.554 1.937 0.759 0.595 0.935 0.565 CB 1.165 54 residues pruned to eliminate duplicates Z: 12 11.765 1.851 0.823 0.844 0.818 0.455 CB 0.956 12 residues pruned to eliminate duplicates Z: 13 18.162 1.849 0.890 0.906 1.000 0.667 CB 1.067 13 residues pruned to eliminate duplicates Z: 11 14.967 1.638 1.040 0.878 1.000 0.900 CB 1.028 11 residues pruned to eliminate duplicates Z: 8 8.967 1.804 0.586 0.804 0.857 0.571 CA 1.060 8 residues pruned to eliminate duplicates Z: 23 20.444 1.908 0.514 0.837 1.000 0.773 CB 1.128 23 residues pruned to eliminate duplicates Z: 13 6.727 1.541 0.663 0.340 0.917 0.333 CB 0.984 13 residues pruned to eliminate duplicates Z: 13 16.144 1.843 0.441 0.889 1.000 0.750 CB 1.264 12 residues pruned to eliminate duplicates Z: 9 3.909 1.428 0.252 0.463 1.000 0.500 CB 0.803 9 residues pruned to eliminate duplicates Z: 54 27.521 1.882 0.615 0.636 0.925 0.585 CB 1.184 54 residues pruned to eliminate duplicates Z: 19 20.864 1.977 0.579 0.831 0.944 0.889 CB 1.254 19 residues pruned to eliminate duplicates Z: 8 10.902 1.735 0.536 0.871 1.000 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 24 9.752 1.699 0.352 0.472 0.826 0.435 CB 1.102 24 residues pruned to eliminate duplicates Z: 9 16.651 1.877 0.982 0.892 0.875 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 14 15.319 1.842 0.645 0.887 0.923 0.769 CB 1.096 14 residues pruned to eliminate duplicates Z: 16 13.493 1.631 0.794 0.806 1.000 0.467 CB 0.912 16 residues pruned to eliminate duplicates Z: 23 18.290 1.959 0.489 0.862 0.909 0.773 CB 1.079 23 residues pruned to eliminate duplicates Z: 7 5.212 1.548 0.525 0.410 1.000 0.333 O 0.991 7 residues pruned to eliminate duplicates Z: 19 20.828 1.830 0.774 0.916 1.000 0.889 CB 1.068 19 residues pruned to eliminate duplicates Z: 16 17.480 1.824 0.642 0.851 0.867 0.600 CB 1.287 16 residues pruned to eliminate duplicates Z: 16 16.254 1.795 0.644 0.880 0.933 0.733 CA 1.105 16 residues pruned to eliminate duplicates Z: 14 11.998 1.778 0.408 0.637 0.923 0.846 CB 1.267 14 residues pruned to eliminate duplicates Z: 7 7.081 1.760 0.710 0.459 0.833 0.333 CA 1.201 7 residues pruned to eliminate duplicates Z: 35 20.785 1.886 0.617 0.571 0.941 0.676 CB 1.160 35 residues pruned to eliminate duplicates Z: 16 15.670 1.745 0.741 0.876 1.000 0.533 CB 0.968 15 residues pruned to eliminate duplicates Z: 9 9.695 1.775 0.455 0.866 1.000 0.750 CB 0.972 9 residues pruned to eliminate duplicates 188 residues left after pruning, divided into chains as follows: A: 10 B: 99 C: 44 D: 18 E: 17 CC for partial structure against native data = 34.23 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.358, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.412, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.493, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.498, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.509, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.513, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.529, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.530, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1246 peaks > 0.5 sigma used to seed fragment search Space for about 247 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 39.016 2.169 0.890 0.854 1.000 0.792 CB 1.435 B: 12 23.409 2.231 0.843 0.838 0.818 0.364 CB 1.567 C: 13 27.533 2.118 1.080 0.810 1.000 0.917 CB 1.377 12 residues pruned to eliminate duplicates D: 13 18.791 2.063 0.629 0.803 0.917 0.667 CB 1.351 13 residues pruned to eliminate duplicates E: 49 39.436 2.211 0.617 0.747 0.917 0.771 CB 1.393 25 residues pruned to eliminate duplicates F: 14 21.037 1.982 0.537 0.812 1.000 0.692 CB 1.460 14 residues pruned to eliminate duplicates G: 11 23.243 2.282 0.702 0.857 0.900 0.600 CB 1.550 H: 24 33.220 2.244 0.656 0.852 0.957 0.783 CB 1.441 24 residues pruned to eliminate duplicates I: 46 32.045 2.129 0.539 0.551 0.911 0.600 CB 1.522 11 residues pruned to eliminate duplicates J: 22 32.064 2.209 0.673 0.894 1.000 0.905 CB 1.358 22 residues pruned to eliminate duplicates K: 14 19.023 2.061 0.514 0.820 0.923 0.692 CB 1.387 13 residues pruned to eliminate duplicates L: 44 34.245 2.197 0.667 0.550 0.884 0.605 CB 1.537 45 residues pruned to eliminate duplicates M: 17 21.680 1.933 0.546 0.898 1.000 0.688 CB 1.297 N: 66 36.359 2.136 0.592 0.628 0.938 0.646 CB 1.253 44 residues pruned to eliminate duplicates O: 24 35.388 2.217 0.774 0.891 1.000 0.783 CB 1.349 24 residues pruned to eliminate duplicates P: 11 16.390 1.911 0.634 0.846 0.900 0.600 CA 1.370 Q: 17 29.811 2.082 0.751 0.896 0.938 0.688 CA 1.563 11 residues pruned to eliminate duplicates R: 101 52.850 2.146 0.665 0.636 0.940 0.640 CB 1.384 87 residues pruned to eliminate duplicates S: 14 16.819 1.932 0.298 0.832 1.000 0.769 CA 1.396 14 residues pruned to eliminate duplicates T: 15 20.005 2.048 0.456 0.902 1.000 0.643 CB 1.280 15 residues pruned to eliminate duplicates U: 12 21.001 2.160 0.685 0.862 1.000 0.727 CB 1.277 12 residues pruned to eliminate duplicates V: 12 18.268 2.136 0.398 0.823 1.000 0.727 CB 1.394 12 residues pruned to eliminate duplicates W: 18 16.179 1.909 0.283 0.877 1.000 0.706 CB 1.163 18 residues pruned to eliminate duplicates X: 16 17.237 1.877 0.541 0.785 0.867 0.800 CA 1.382 15 residues pruned to eliminate duplicates Y: 24 25.591 2.171 0.271 0.884 1.000 0.913 CB 1.398 24 residues pruned to eliminate duplicates Z: 12 24.647 2.256 0.771 0.797 0.909 0.727 CB 1.577 12 residues pruned to eliminate duplicates Z: 12 23.736 2.243 0.461 0.837 1.000 0.818 CB 1.634 12 residues pruned to eliminate duplicates Z: 9 13.183 1.977 0.563 0.794 0.875 0.625 CA 1.332 8 residues pruned to eliminate duplicates Z: 25 30.488 2.172 0.607 0.853 0.958 0.625 CB 1.375 25 residues pruned to eliminate duplicates Z: 47 32.910 2.164 0.585 0.507 0.913 0.522 CB 1.539 47 residues pruned to eliminate duplicates Z: 24 33.324 2.218 0.638 0.871 1.000 0.870 CB 1.395 24 residues pruned to eliminate duplicates Z: 11 26.571 2.281 0.789 0.861 1.000 0.500 CB 1.513 11 residues pruned to eliminate duplicates Z: 9 17.267 1.929 0.789 0.854 1.000 0.625 CA 1.306 9 residues pruned to eliminate duplicates Z: 11 24.018 2.265 0.579 0.878 1.000 0.900 CB 1.540 11 residues pruned to eliminate duplicates Z: 9 14.572 1.957 0.735 0.759 0.875 0.750 CA 1.377 9 residues pruned to eliminate duplicates Z: 10 14.714 1.824 0.586 0.838 1.000 0.667 CA 1.268 10 residues pruned to eliminate duplicates Z: 118 54.419 2.149 0.584 0.660 0.915 0.607 CB 1.393 118 residues pruned to eliminate duplicates Z: 17 27.668 2.066 0.725 0.891 0.938 0.750 CA 1.489 17 residues pruned to eliminate duplicates Z: 13 21.355 2.120 0.520 0.851 0.917 0.833 CA 1.545 13 residues pruned to eliminate duplicates Z: 17 27.045 2.046 0.729 0.886 0.938 0.750 CA 1.471 17 residues pruned to eliminate duplicates Z: 24 33.467 2.185 0.824 0.863 0.957 0.826 CB 1.342 24 residues pruned to eliminate duplicates Z: 25 33.105 2.137 0.665 0.855 1.000 0.875 CB 1.401 25 residues pruned to eliminate duplicates Z: 67 37.539 2.168 0.514 0.546 0.924 0.682 CB 1.456 67 residues pruned to eliminate duplicates Z: 13 18.609 1.930 0.713 0.764 1.000 0.917 CB 1.285 13 residues pruned to eliminate duplicates Z: 16 15.672 1.895 0.350 0.788 0.800 0.600 CA 1.536 15 residues pruned to eliminate duplicates Z: 22 20.814 2.019 0.675 0.659 0.952 0.762 CB 1.216 22 residues pruned to eliminate duplicates Z: 8 14.106 1.885 0.722 0.880 0.857 0.857 CA 1.389 8 residues pruned to eliminate duplicates Z: 66 31.668 2.068 0.445 0.516 0.892 0.600 CB 1.450 47 residues pruned to eliminate duplicates Z: 46 28.381 2.150 0.408 0.487 0.911 0.400 CB 1.554 46 residues pruned to eliminate duplicates Z: 18 26.762 2.037 0.620 0.888 0.941 0.412 CA 1.506 17 residues pruned to eliminate duplicates Z: 45 30.634 2.193 0.529 0.543 0.841 0.545 CB 1.570 45 residues pruned to eliminate duplicates Z: 26 32.605 2.100 0.846 0.841 0.920 0.760 CB 1.364 26 residues pruned to eliminate duplicates Z: 11 13.851 1.789 0.369 0.887 1.000 0.900 CB 1.289 11 residues pruned to eliminate duplicates Z: 24 16.385 2.033 0.417 0.419 0.870 0.478 CB 1.484 24 residues pruned to eliminate duplicates Z: 18 14.678 1.909 0.394 0.866 0.882 0.588 CB 1.110 18 residues pruned to eliminate duplicates Z: 17 28.197 2.043 0.700 0.882 0.938 0.438 CA 1.566 17 residues pruned to eliminate duplicates Z: 88 50.543 2.159 0.719 0.616 0.943 0.609 CB 1.389 88 residues pruned to eliminate duplicates Z: 10 15.239 1.874 0.419 0.868 1.000 0.778 CA 1.396 10 residues pruned to eliminate duplicates Z: 84 52.515 2.179 0.693 0.695 0.940 0.639 CB 1.392 86 residues pruned to eliminate duplicates Z: 12 17.732 1.985 0.695 0.823 0.909 0.818 CB 1.321 12 residues pruned to eliminate duplicates Z: 12 18.018 1.948 0.639 0.825 1.000 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 21.861 2.000 0.854 0.855 1.000 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 13 16.213 1.960 0.577 0.836 1.000 0.833 CB 1.133 13 residues pruned to eliminate duplicates Z: 25 26.681 2.170 0.347 0.838 1.000 0.833 CB 1.393 25 residues pruned to eliminate duplicates Z: 10 20.931 2.009 0.943 0.895 1.000 0.444 CB 1.282 10 residues pruned to eliminate duplicates Z: 24 35.278 2.178 0.788 0.861 1.000 0.826 CB 1.387 24 residues pruned to eliminate duplicates Z: 24 35.794 2.217 0.748 0.863 1.000 0.870 CB 1.413 24 residues pruned to eliminate duplicates Z: 11 21.428 2.128 0.602 0.905 1.000 0.800 CB 1.414 11 residues pruned to eliminate duplicates Z: 9 14.070 1.920 0.421 0.812 1.000 0.625 CA 1.389 9 residues pruned to eliminate duplicates Z: 11 23.027 2.232 0.637 0.885 1.000 0.800 CB 1.438 11 residues pruned to eliminate duplicates Z: 10 16.084 1.965 0.419 0.894 1.000 0.889 CA 1.379 10 residues pruned to eliminate duplicates Z: 18 30.247 2.051 0.784 0.874 0.941 0.529 CA 1.551 18 residues pruned to eliminate duplicates Z: 18 22.480 2.002 0.536 0.877 0.941 0.706 CA 1.368 18 residues pruned to eliminate duplicates Z: 14 20.366 1.884 0.719 0.844 1.000 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 13 18.836 1.924 0.616 0.875 1.000 0.833 CB 1.272 13 residues pruned to eliminate duplicates Z: 25 32.394 2.179 0.593 0.856 1.000 0.833 CB 1.404 25 residues pruned to eliminate duplicates Z: 22 37.556 2.223 0.972 0.867 1.000 0.762 CB 1.368 22 residues pruned to eliminate duplicates Z: 10 17.134 1.872 0.710 0.870 1.000 0.889 CA 1.302 10 residues pruned to eliminate duplicates Z: 25 32.848 2.179 0.788 0.851 0.958 0.750 CB 1.330 25 residues pruned to eliminate duplicates Z: 18 16.373 2.087 0.558 0.506 0.765 0.412 CB 1.587 18 residues pruned to eliminate duplicates Z: 25 33.414 2.129 0.869 0.862 1.000 0.625 CB 1.258 25 residues pruned to eliminate duplicates Z: 10 14.261 1.852 0.446 0.835 1.000 0.667 CA 1.330 10 residues pruned to eliminate duplicates Z: 12 20.621 2.112 0.739 0.787 0.909 0.818 CB 1.447 12 residues pruned to eliminate duplicates Z: 58 33.276 2.113 0.553 0.656 0.930 0.649 CB 1.250 58 residues pruned to eliminate duplicates Z: 13 16.946 1.935 0.424 0.837 0.917 0.833 CA 1.448 13 residues pruned to eliminate duplicates Z: 17 27.108 2.091 0.578 0.899 1.000 0.875 CA 1.468 17 residues pruned to eliminate duplicates Z: 11 24.146 2.168 0.658 0.876 1.000 0.900 CB 1.543 11 residues pruned to eliminate duplicates Z: 7 8.692 1.791 0.241 0.676 1.000 0.500 CA 1.357 7 residues pruned to eliminate duplicates Z: 9 12.861 1.917 0.358 0.893 1.000 1.000 CA 1.254 9 residues pruned to eliminate duplicates Z: 31 17.596 1.970 0.525 0.527 0.833 0.567 CB 1.249 31 residues pruned to eliminate duplicates Z: 10 15.765 1.924 0.732 0.880 0.889 0.778 CA 1.285 10 residues pruned to eliminate duplicates Z: 10 14.116 1.860 0.555 0.889 1.000 0.889 CA 1.171 10 residues pruned to eliminate duplicates Z: 100 46.345 2.106 0.610 0.603 0.879 0.556 CB 1.418 75 residues pruned to eliminate duplicates Z: 11 12.248 2.039 0.321 0.716 0.800 0.800 CA 1.479 11 residues pruned to eliminate duplicates Z: 11 17.334 2.047 0.509 0.872 0.900 0.800 CB 1.438 11 residues pruned to eliminate duplicates Z: 18 22.845 1.985 0.410 0.898 1.000 0.588 CA 1.416 Z: 8 5.178 1.683 0.451 0.374 0.857 0.429 CB 1.070 Z: 17 26.138 2.069 0.614 0.869 0.938 0.500 CA 1.525 17 residues pruned to eliminate duplicates Z: 17 21.444 1.982 0.421 0.880 1.000 0.875 CB 1.380 17 residues pruned to eliminate duplicates Z: 23 15.674 2.024 0.551 0.600 0.864 0.636 CB 1.120 23 residues pruned to eliminate duplicates Z: 10 17.291 1.943 0.697 0.901 1.000 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 71 40.078 2.131 0.650 0.624 0.871 0.643 CB 1.391 71 residues pruned to eliminate duplicates Z: 10 21.306 2.220 0.750 0.673 0.889 0.667 CB 1.754 10 residues pruned to eliminate duplicates Z: 6 7.110 1.683 0.689 0.708 0.800 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 9 17.071 2.039 0.637 0.918 1.000 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 23 25.876 2.193 0.404 0.865 1.000 0.818 CB 1.312 23 residues pruned to eliminate duplicates Z: 13 21.381 1.954 0.837 0.829 1.000 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 8 5.859 1.576 0.585 0.445 0.857 0.571 CA 1.094 9 residues pruned to eliminate duplicates Z: 11 22.866 1.957 1.102 0.887 1.000 0.800 CB 1.267 11 residues pruned to eliminate duplicates Z: 44 33.826 2.188 0.530 0.555 0.907 0.535 CB 1.610 45 residues pruned to eliminate duplicates Z: 25 29.929 2.135 0.522 0.850 1.000 0.708 CB 1.393 25 residues pruned to eliminate duplicates Z: 13 18.656 2.013 0.432 0.922 1.000 0.833 CB 1.314 13 residues pruned to eliminate duplicates Z: 17 23.245 2.033 0.469 0.898 0.938 0.625 CA 1.485 17 residues pruned to eliminate duplicates Z: 15 17.585 1.800 0.560 0.822 1.000 0.571 CB 1.266 15 residues pruned to eliminate duplicates Z: 11 4.129 1.734 0.171 0.441 0.800 0.500 CB 0.854 11 residues pruned to eliminate duplicates Z: 48 33.121 2.148 0.477 0.712 0.957 0.745 CB 1.312 48 residues pruned to eliminate duplicates Z: 17 22.661 2.002 0.518 0.887 1.000 0.812 CB 1.344 17 residues pruned to eliminate duplicates Z: 7 11.889 1.878 1.006 0.463 1.000 0.167 CB 1.338 7 residues pruned to eliminate duplicates Z: 18 20.905 2.038 0.488 0.755 0.941 0.647 CB 1.416 18 residues pruned to eliminate duplicates Z: 15 13.565 1.894 0.373 0.715 0.786 0.500 CB 1.461 15 residues pruned to eliminate duplicates Z: 71 41.742 2.104 0.647 0.661 0.929 0.600 CB 1.335 71 residues pruned to eliminate duplicates Z: 6 6.115 1.913 0.331 0.711 0.800 0.600 CA 1.109 6 residues pruned to eliminate duplicates Z: 18 18.348 1.856 0.458 0.891 1.000 0.824 CB 1.182 17 residues pruned to eliminate duplicates Z: 9 16.439 2.060 0.436 0.750 1.000 0.875 CA 1.572 9 residues pruned to eliminate duplicates Z: 10 20.045 2.222 0.591 0.905 0.889 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 49 30.829 2.117 0.541 0.600 0.917 0.542 CB 1.353 49 residues pruned to eliminate duplicates Z: 7 7.707 1.646 0.348 0.646 1.000 0.500 N 1.237 7 residues pruned to eliminate duplicates Z: 25 34.272 2.160 0.663 0.851 1.000 0.792 CB 1.442 25 residues pruned to eliminate duplicates Z: 55 39.558 2.171 0.557 0.679 0.981 0.667 CB 1.377 55 residues pruned to eliminate duplicates Z: 45 31.761 2.111 0.670 0.606 0.909 0.500 CB 1.351 45 residues pruned to eliminate duplicates Z: 16 16.814 1.995 0.167 0.891 1.000 0.800 CB 1.341 16 residues pruned to eliminate duplicates Z: 14 15.817 1.925 0.572 0.659 0.923 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 72 41.102 2.170 0.546 0.646 0.944 0.521 CB 1.343 28 residues pruned to eliminate duplicates Z: 41 28.642 2.101 0.594 0.526 0.925 0.525 CB 1.425 41 residues pruned to eliminate duplicates Z: 36 33.872 2.254 0.653 0.709 0.943 0.686 CB 1.348 36 residues pruned to eliminate duplicates Z: 10 14.197 1.964 0.285 0.893 1.000 0.889 CB 1.346 10 residues pruned to eliminate duplicates Z: 16 20.099 1.872 0.532 0.832 1.000 0.733 CA 1.358 16 residues pruned to eliminate duplicates Z: 14 19.128 2.021 0.742 0.766 1.000 0.846 CB 1.190 14 residues pruned to eliminate duplicates Z: 25 35.109 2.171 0.724 0.840 1.000 0.792 CB 1.429 25 residues pruned to eliminate duplicates Z: 12 5.617 1.730 0.134 0.474 1.000 0.636 CB 0.886 12 residues pruned to eliminate duplicates Z: 10 13.821 1.867 0.312 0.911 1.000 0.889 CB 1.333 10 residues pruned to eliminate duplicates Z: 9 6.909 1.711 0.214 0.678 0.750 0.625 CA 1.331 9 residues pruned to eliminate duplicates Z: 65 34.870 2.044 0.599 0.550 0.922 0.641 CB 1.377 65 residues pruned to eliminate duplicates Z: 80 43.767 2.122 0.581 0.607 0.911 0.532 CB 1.454 67 residues pruned to eliminate duplicates Z: 13 13.374 2.005 0.195 0.838 0.917 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 24 32.616 2.118 1.029 0.877 0.957 0.522 CB 1.202 24 residues pruned to eliminate duplicates Z: 14 17.683 2.000 0.443 0.789 0.923 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 11 27.539 2.077 1.020 0.930 1.000 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 39 30.832 2.190 0.452 0.564 0.921 0.579 CB 1.606 39 residues pruned to eliminate duplicates Z: 18 26.522 2.057 0.541 0.901 1.000 0.706 CA 1.448 18 residues pruned to eliminate duplicates Z: 13 17.142 2.093 0.268 0.875 0.917 0.833 CA 1.479 13 residues pruned to eliminate duplicates Z: 46 30.115 2.156 0.524 0.505 0.889 0.533 CB 1.530 46 residues pruned to eliminate duplicates Z: 47 27.940 2.010 0.578 0.538 0.913 0.478 CB 1.370 47 residues pruned to eliminate duplicates Z: 12 20.748 1.946 0.638 0.906 1.000 0.909 CB 1.396 12 residues pruned to eliminate duplicates Z: 16 19.474 1.920 0.622 0.830 0.867 0.600 CA 1.400 16 residues pruned to eliminate duplicates Z: 10 8.560 1.657 0.471 0.783 0.889 0.778 CB 1.026 10 residues pruned to eliminate duplicates Z: 17 18.759 1.966 0.434 0.850 0.938 0.375 CB 1.314 17 residues pruned to eliminate duplicates Z: 15 12.356 1.879 0.146 0.799 0.929 0.571 CA 1.271 15 residues pruned to eliminate duplicates Z: 33 24.446 2.106 0.597 0.703 0.875 0.625 CB 1.221 33 residues pruned to eliminate duplicates Z: 14 15.903 2.024 0.343 0.812 0.846 0.769 CB 1.462 14 residues pruned to eliminate duplicates Z: 13 22.725 2.117 0.519 0.864 1.000 0.583 CB 1.496 13 residues pruned to eliminate duplicates Z: 25 32.710 2.121 0.790 0.866 0.958 0.708 CB 1.343 25 residues pruned to eliminate duplicates Z: 6 6.581 1.790 0.460 0.636 0.800 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 13 23.893 2.127 0.664 0.795 1.000 0.750 CA 1.506 13 residues pruned to eliminate duplicates Z: 25 33.286 2.175 0.639 0.875 1.000 0.875 CB 1.387 25 residues pruned to eliminate duplicates Z: 6 3.237 1.493 0.239 0.298 0.800 0.600 O 1.226 Z: 8 10.650 1.808 1.198 0.572 0.857 0.571 CA 1.102 8 residues pruned to eliminate duplicates Z: 30 24.776 2.018 0.554 0.636 0.862 0.586 CB 1.499 30 residues pruned to eliminate duplicates Z: 15 14.516 1.900 0.268 0.797 0.929 0.786 CA 1.337 15 residues pruned to eliminate duplicates Z: 13 3.775 1.509 0.293 0.483 0.833 0.417 CB 0.681 Z: 27 17.277 1.992 0.425 0.615 0.923 0.654 CB 1.161 27 residues pruned to eliminate duplicates Z: 9 15.845 2.058 0.334 0.910 1.000 0.875 CA 1.448 9 residues pruned to eliminate duplicates Z: 9 11.949 1.900 0.247 0.845 1.000 1.000 CA 1.326 9 residues pruned to eliminate duplicates Z: 18 15.103 1.773 0.282 0.851 1.000 0.882 CB 1.193 18 residues pruned to eliminate duplicates Z: 7 4.118 1.539 0.445 0.249 0.833 0.667 CB 1.212 5 residues pruned to eliminate duplicates Z: 44 28.622 2.179 0.451 0.538 0.860 0.558 CB 1.546 44 residues pruned to eliminate duplicates Z: 11 15.995 1.945 0.644 0.668 1.000 0.800 CA 1.355 12 residues pruned to eliminate duplicates Z: 12 21.964 1.957 0.950 0.819 1.000 0.545 CB 1.315 12 residues pruned to eliminate duplicates Z: 6 6.069 1.582 0.814 0.717 1.000 1.000 CB 0.777 Z: 12 17.196 1.919 0.666 0.782 1.000 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 7 4.638 1.690 0.383 0.482 0.833 0.500 CB 0.990 Z: 14 10.439 1.784 0.400 0.775 0.923 0.615 CB 0.984 14 residues pruned to eliminate duplicates Z: 18 16.886 1.981 0.450 0.662 0.882 0.647 CA 1.391 13 residues pruned to eliminate duplicates Z: 20 14.072 1.828 0.417 0.525 0.947 0.737 CB 1.283 20 residues pruned to eliminate duplicates Z: 15 16.400 1.809 0.448 0.890 1.000 0.929 CA 1.204 15 residues pruned to eliminate duplicates Z: 26 18.475 1.916 0.323 0.691 0.920 0.560 CB 1.331 23 residues pruned to eliminate duplicates Z: 8 12.140 1.604 0.593 0.839 1.000 0.571 CA 1.340 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 14.735 1.928 0.478 0.549 1.000 0.667 CB 1.273 16 residues pruned to eliminate duplicates Z: 16 15.001 1.938 0.508 0.542 0.933 0.733 CB 1.363 16 residues pruned to eliminate duplicates Z: 16 17.655 1.927 0.688 0.547 1.000 0.733 CB 1.338 16 residues pruned to eliminate duplicates Z: 39 24.775 1.930 0.617 0.507 0.921 0.500 CB 1.389 40 residues pruned to eliminate duplicates Z: 9 18.088 2.043 0.574 0.912 1.000 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 67 40.049 2.048 0.758 0.558 0.924 0.561 CB 1.401 64 residues pruned to eliminate duplicates Z: 10 17.506 1.974 0.776 0.898 0.889 0.889 CB 1.339 10 residues pruned to eliminate duplicates Z: 40 22.780 1.927 0.516 0.529 0.923 0.564 CB 1.314 17 residues pruned to eliminate duplicates Z: 13 19.751 2.132 0.664 0.800 0.833 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 106 48.540 2.147 0.578 0.609 0.905 0.590 CB 1.394 106 residues pruned to eliminate duplicates Z: 14 14.968 1.928 0.474 0.665 0.923 0.308 CA 1.358 14 residues pruned to eliminate duplicates Z: 91 44.748 2.115 0.521 0.583 0.956 0.522 CB 1.416 91 residues pruned to eliminate duplicates Z: 96 48.962 2.134 0.637 0.606 0.895 0.600 CB 1.453 96 residues pruned to eliminate duplicates Z: 94 48.211 2.187 0.592 0.635 0.871 0.613 CB 1.453 94 residues pruned to eliminate duplicates Z: 45 40.942 2.209 0.738 0.680 0.932 0.682 CB 1.462 45 residues pruned to eliminate duplicates Z: 127 54.758 2.110 0.603 0.578 0.952 0.619 CB 1.406 215 residues pruned to eliminate duplicates Z: 52 38.042 2.127 0.703 0.685 0.941 0.745 CB 1.319 52 residues pruned to eliminate duplicates Z: 51 40.763 2.183 0.648 0.707 0.940 0.720 CB 1.412 51 residues pruned to eliminate duplicates Z: 98 53.423 2.162 0.658 0.646 0.928 0.619 CB 1.422 98 residues pruned to eliminate duplicates Z: 98 52.184 2.163 0.704 0.633 0.897 0.557 CB 1.415 98 residues pruned to eliminate duplicates Z: 79 45.012 2.163 0.610 0.638 0.923 0.603 CB 1.394 79 residues pruned to eliminate duplicates Z: 107 51.218 2.163 0.627 0.618 0.906 0.557 CB 1.397 107 residues pruned to eliminate duplicates Z: 54 43.193 2.153 0.775 0.689 0.887 0.679 CB 1.472 50 residues pruned to eliminate duplicates Z: 27 30.192 2.135 0.641 0.785 0.962 0.615 CB 1.368 27 residues pruned to eliminate duplicates Z: 35 31.464 2.276 0.429 0.706 0.941 0.735 CB 1.461 35 residues pruned to eliminate duplicates Z: 53 36.467 2.174 0.660 0.680 0.865 0.654 CB 1.373 53 residues pruned to eliminate duplicates Z: 103 50.850 2.156 0.637 0.641 0.892 0.569 CB 1.401 103 residues pruned to eliminate duplicates Z: 51 40.629 2.184 0.693 0.683 0.940 0.620 CB 1.398 51 residues pruned to eliminate duplicates Z: 49 41.500 2.209 0.643 0.709 0.938 0.708 CB 1.456 49 residues pruned to eliminate duplicates Z: 35 40.980 2.294 0.780 0.730 0.941 0.676 CB 1.487 35 residues pruned to eliminate duplicates Z: 35 36.924 2.252 0.625 0.705 0.971 0.706 CB 1.480 35 residues pruned to eliminate duplicates Z: 80 46.545 2.192 0.579 0.622 0.962 0.595 CB 1.403 80 residues pruned to eliminate duplicates Z: 106 46.129 2.078 0.601 0.593 0.933 0.543 CB 1.327 106 residues pruned to eliminate duplicates Z: 37 39.520 2.208 0.749 0.687 1.000 0.750 CB 1.437 37 residues pruned to eliminate duplicates Z: 98 52.912 2.189 0.678 0.644 0.918 0.598 CB 1.393 98 residues pruned to eliminate duplicates Z: 48 40.911 2.177 0.774 0.723 0.936 0.617 CB 1.349 48 residues pruned to eliminate duplicates Z: 67 38.723 2.083 0.574 0.666 0.955 0.652 CB 1.306 67 residues pruned to eliminate duplicates Z: 53 38.667 2.124 0.744 0.687 0.904 0.673 CB 1.350 53 residues pruned to eliminate duplicates Z: 60 44.322 2.175 0.688 0.735 0.932 0.627 CB 1.365 60 residues pruned to eliminate duplicates Z: 50 44.384 2.185 0.735 0.727 0.959 0.653 CB 1.421 50 residues pruned to eliminate duplicates Z: 59 31.638 2.177 0.435 0.633 0.897 0.672 CB 1.309 59 residues pruned to eliminate duplicates Z: 83 45.912 2.161 0.653 0.626 0.902 0.622 CB 1.396 83 residues pruned to eliminate duplicates Z: 28 33.634 2.237 0.650 0.751 0.963 0.741 CB 1.456 28 residues pruned to eliminate duplicates Z: 37 29.820 2.244 0.501 0.686 0.917 0.750 CB 1.357 37 residues pruned to eliminate duplicates Z: 36 36.476 2.279 0.591 0.720 0.971 0.686 CB 1.435 36 residues pruned to eliminate duplicates Z: 53 37.261 2.143 0.615 0.691 0.904 0.692 CB 1.386 53 residues pruned to eliminate duplicates Z: 68 45.944 2.177 0.576 0.689 0.985 0.731 CB 1.397 68 residues pruned to eliminate duplicates Z: 97 54.983 2.195 0.766 0.661 0.896 0.615 CB 1.392 97 residues pruned to eliminate duplicates Z: 70 46.965 2.166 0.672 0.689 0.928 0.623 CB 1.415 70 residues pruned to eliminate duplicates Z: 72 46.744 2.200 0.622 0.648 0.958 0.690 CB 1.414 72 residues pruned to eliminate duplicates Z: 50 40.280 2.181 0.633 0.713 0.959 0.653 CB 1.389 50 residues pruned to eliminate duplicates Z: 37 37.173 2.245 0.603 0.723 0.972 0.806 CB 1.448 37 residues pruned to eliminate duplicates Z: 58 48.805 2.223 0.704 0.754 0.930 0.684 CB 1.465 58 residues pruned to eliminate duplicates Z: 37 39.298 2.215 0.672 0.708 1.000 0.750 CB 1.464 37 residues pruned to eliminate duplicates Z: 102 51.238 2.131 0.618 0.637 0.931 0.614 CB 1.397 102 residues pruned to eliminate duplicates Z: 97 51.164 2.146 0.665 0.644 0.927 0.625 CB 1.377 97 residues pruned to eliminate duplicates Z: 90 47.705 2.116 0.563 0.591 0.966 0.618 CB 1.451 90 residues pruned to eliminate duplicates Z: 93 52.987 2.163 0.669 0.674 0.935 0.641 CB 1.395 93 residues pruned to eliminate duplicates Z: 61 45.796 2.159 0.695 0.746 0.967 0.717 CB 1.342 61 residues pruned to eliminate duplicates Z: 47 31.768 2.124 0.541 0.566 0.935 0.609 CB 1.437 47 residues pruned to eliminate duplicates Z: 40 27.131 2.134 0.427 0.592 0.923 0.564 CB 1.416 40 residues pruned to eliminate duplicates Z: 51 28.089 2.099 0.485 0.522 0.900 0.540 CB 1.386 51 residues pruned to eliminate duplicates Z: 72 44.755 2.138 0.617 0.667 0.944 0.704 CB 1.395 72 residues pruned to eliminate duplicates Z: 113 52.174 2.113 0.678 0.613 0.929 0.634 CB 1.345 113 residues pruned to eliminate duplicates Z: 52 30.996 2.065 0.707 0.534 0.882 0.471 CB 1.350 52 residues pruned to eliminate duplicates Z: 95 53.445 2.157 0.606 0.652 0.968 0.660 CB 1.427 95 residues pruned to eliminate duplicates Z: 94 50.636 2.145 0.648 0.646 0.946 0.591 CB 1.370 94 residues pruned to eliminate duplicates Z: 46 30.887 2.101 0.551 0.540 0.978 0.578 CB 1.389 46 residues pruned to eliminate duplicates Z: 98 50.968 2.143 0.591 0.625 0.948 0.680 CB 1.422 98 residues pruned to eliminate duplicates Z: 36 25.759 2.132 0.594 0.622 0.886 0.571 CB 1.290 36 residues pruned to eliminate duplicates Z: 52 22.953 2.050 0.471 0.497 0.824 0.490 CB 1.298 52 residues pruned to eliminate duplicates Z: 86 45.219 2.157 0.604 0.622 0.918 0.612 CB 1.376 86 residues pruned to eliminate duplicates Z: 81 44.600 2.171 0.600 0.630 0.925 0.663 CB 1.373 81 residues pruned to eliminate duplicates Z: 79 49.550 2.189 0.730 0.640 0.923 0.667 CB 1.408 79 residues pruned to eliminate duplicates Z: 99 56.366 2.174 0.745 0.650 0.918 0.673 CB 1.420 99 residues pruned to eliminate duplicates Z: 61 30.785 2.052 0.634 0.527 0.883 0.517 CB 1.307 61 residues pruned to eliminate duplicates Z: 112 53.567 2.131 0.656 0.641 0.901 0.595 CB 1.402 113 residues pruned to eliminate duplicates Z: 15 20.997 2.243 0.383 0.719 1.000 0.714 CB 1.484 15 residues pruned to eliminate duplicates Z: 51 32.519 2.113 0.578 0.570 0.940 0.680 CB 1.371 51 residues pruned to eliminate duplicates Z: 103 45.288 2.100 0.528 0.603 0.902 0.549 CB 1.404 103 residues pruned to eliminate duplicates Z: 25 29.965 2.169 0.877 0.535 0.958 0.708 CB 1.514 25 residues pruned to eliminate duplicates Z: 49 36.573 2.098 0.636 0.620 0.896 0.542 CB 1.533 49 residues pruned to eliminate duplicates Z: 86 48.116 2.179 0.597 0.618 0.941 0.659 CB 1.425 86 residues pruned to eliminate duplicates Z: 50 34.578 2.129 0.593 0.574 0.898 0.469 CB 1.509 50 residues pruned to eliminate duplicates Z: 48 29.627 2.116 0.468 0.571 0.957 0.638 CB 1.356 48 residues pruned to eliminate duplicates Z: 47 31.941 2.155 0.563 0.571 0.913 0.565 CB 1.431 47 residues pruned to eliminate duplicates Z: 21 22.300 2.144 0.599 0.540 0.950 0.650 CB 1.473 21 residues pruned to eliminate duplicates Z: 25 23.789 2.118 0.672 0.535 0.917 0.667 CB 1.445 25 residues pruned to eliminate duplicates Z: 96 51.934 2.179 0.601 0.647 0.937 0.589 CB 1.422 96 residues pruned to eliminate duplicates Z: 80 42.718 2.139 0.613 0.609 0.924 0.658 CB 1.359 80 residues pruned to eliminate duplicates Z: 52 33.384 2.116 0.651 0.568 0.922 0.627 CB 1.359 52 residues pruned to eliminate duplicates Z: 99 52.794 2.153 0.677 0.615 0.929 0.582 CB 1.427 99 residues pruned to eliminate duplicates Z: 14 14.543 2.039 0.425 0.416 1.000 0.385 CB 1.516 14 residues pruned to eliminate duplicates Z: 26 26.592 2.174 0.623 0.539 0.880 0.520 CB 1.647 26 residues pruned to eliminate duplicates Z: 81 45.957 2.149 0.681 0.641 0.950 0.650 CB 1.313 81 residues pruned to eliminate duplicates Z: 42 26.202 2.102 0.621 0.502 0.878 0.512 CB 1.365 42 residues pruned to eliminate duplicates Z: 101 54.516 2.160 0.735 0.646 0.910 0.670 CB 1.395 101 residues pruned to eliminate duplicates Z: 71 38.843 2.100 0.652 0.596 0.871 0.543 CB 1.401 71 residues pruned to eliminate duplicates Z: 60 36.268 2.154 0.665 0.563 0.881 0.576 CB 1.405 60 residues pruned to eliminate duplicates Z: 118 55.609 2.147 0.642 0.655 0.880 0.615 CB 1.434 118 residues pruned to eliminate duplicates Z: 9 7.146 1.954 0.502 0.346 0.750 0.500 CB 1.358 9 residues pruned to eliminate duplicates Z: 8 7.273 1.975 0.708 0.444 0.714 0.143 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 2.903 1.688 1.027 0.413 0.571 0.286 CB 0.615 Z: 6 3.650 1.703 0.522 0.544 0.600 0.400 CB 1.006 14 residues pruned to eliminate duplicates Z: 50 28.400 2.116 0.491 0.464 0.878 0.469 CB 1.519 Z: 7 5.948 1.996 0.492 0.487 0.667 0.333 CA 1.238 7 residues pruned to eliminate duplicates Z: 34 26.937 2.120 0.580 0.533 0.879 0.576 CB 1.543 35 residues pruned to eliminate duplicates Z: 6 4.979 1.979 0.432 0.551 0.800 0.400 CA 0.935 6 residues pruned to eliminate duplicates Z: 41 37.072 2.250 0.580 0.560 0.950 0.600 CB 1.638 49 residues pruned to eliminate duplicates Z: 8 9.475 2.038 0.745 0.468 0.857 0.429 CA 1.214 8 residues pruned to eliminate duplicates Z: 45 29.873 2.149 0.519 0.476 0.909 0.591 CB 1.555 45 residues pruned to eliminate duplicates Z: 49 30.192 2.141 0.545 0.512 0.875 0.521 CB 1.488 46 residues pruned to eliminate duplicates Z: 6 5.571 1.825 0.118 0.398 1.000 0.400 CA 1.360 6 residues pruned to eliminate duplicates Z: 66 34.081 2.056 0.531 0.494 0.923 0.554 CB 1.463 46 residues pruned to eliminate duplicates Z: 12 27.163 2.324 0.818 0.784 1.000 0.727 CB 1.510 12 residues pruned to eliminate duplicates Z: 49 30.358 2.138 0.471 0.489 0.917 0.562 CB 1.536 49 residues pruned to eliminate duplicates Z: 31 30.575 2.222 0.577 0.543 0.967 0.500 CB 1.580 31 residues pruned to eliminate duplicates Z: 47 29.564 2.149 0.459 0.487 0.891 0.522 CB 1.581 47 residues pruned to eliminate duplicates Z: 46 32.358 2.171 0.545 0.513 0.911 0.533 CB 1.558 46 residues pruned to eliminate duplicates Z: 53 31.736 2.116 0.607 0.476 0.904 0.577 CB 1.467 53 residues pruned to eliminate duplicates Z: 47 33.728 2.166 0.558 0.511 0.891 0.435 CB 1.635 47 residues pruned to eliminate duplicates Z: 43 33.774 2.176 0.554 0.533 0.929 0.595 CB 1.606 43 residues pruned to eliminate duplicates Z: 40 29.849 2.232 0.539 0.544 0.846 0.538 CB 1.575 40 residues pruned to eliminate duplicates Z: 47 32.210 2.149 0.504 0.509 0.935 0.522 CB 1.558 47 residues pruned to eliminate duplicates Z: 46 35.708 2.174 0.611 0.510 0.956 0.644 CB 1.574 45 residues pruned to eliminate duplicates Z: 13 19.678 2.195 0.596 0.771 1.000 0.750 CB 1.276 13 residues pruned to eliminate duplicates Z: 46 32.726 2.160 0.547 0.505 0.933 0.622 CB 1.556 46 residues pruned to eliminate duplicates Z: 45 31.867 2.185 0.600 0.528 0.864 0.545 CB 1.548 45 residues pruned to eliminate duplicates Z: 48 36.117 2.149 0.559 0.535 0.957 0.574 CB 1.588 48 residues pruned to eliminate duplicates Z: 7 7.662 1.912 0.289 0.549 0.833 0.500 CA 1.451 7 residues pruned to eliminate duplicates Z: 18 18.341 2.152 0.425 0.559 0.824 0.588 CB 1.664 18 residues pruned to eliminate duplicates Z: 47 34.821 2.164 0.627 0.547 0.913 0.674 CB 1.525 47 residues pruned to eliminate duplicates Z: 33 31.503 2.237 0.703 0.548 0.906 0.625 CB 1.538 33 residues pruned to eliminate duplicates Z: 45 35.161 2.143 0.671 0.551 0.932 0.636 CB 1.511 45 residues pruned to eliminate duplicates Z: 47 35.607 2.172 0.589 0.567 0.935 0.630 CB 1.525 47 residues pruned to eliminate duplicates Z: 17 17.638 2.152 0.547 0.549 0.750 0.562 CB 1.685 17 residues pruned to eliminate duplicates Z: 17 14.455 2.123 0.346 0.475 0.812 0.562 CB 1.596 17 residues pruned to eliminate duplicates Z: 19 18.296 2.111 0.437 0.535 0.889 0.500 CB 1.545 19 residues pruned to eliminate duplicates Z: 46 37.088 2.172 0.665 0.560 0.911 0.556 CB 1.583 46 residues pruned to eliminate duplicates Z: 43 36.815 2.192 0.658 0.590 0.905 0.571 CB 1.586 43 residues pruned to eliminate duplicates Z: 17 19.334 2.188 0.687 0.580 0.750 0.500 CB 1.616 17 residues pruned to eliminate duplicates Z: 44 35.121 2.181 0.655 0.566 0.907 0.558 CB 1.534 44 residues pruned to eliminate duplicates Z: 20 19.543 2.093 0.613 0.518 0.842 0.684 CB 1.549 20 residues pruned to eliminate duplicates Z: 18 28.984 2.064 0.633 0.855 1.000 0.294 CA 1.539 18 residues pruned to eliminate duplicates Z: 63 33.243 2.069 0.633 0.543 0.903 0.532 CB 1.327 63 residues pruned to eliminate duplicates Z: 26 21.801 2.037 0.531 0.641 0.880 0.680 CB 1.392 26 residues pruned to eliminate duplicates Z: 18 21.084 2.023 0.538 0.861 0.882 0.647 CA 1.369 18 residues pruned to eliminate duplicates Z: 24 25.904 2.068 0.637 0.659 0.957 0.565 CB 1.439 24 residues pruned to eliminate duplicates Z: 29 22.891 1.975 0.735 0.601 0.857 0.536 CB 1.337 30 residues pruned to eliminate duplicates Z: 19 25.764 1.948 0.785 0.833 0.889 0.444 CA 1.474 19 residues pruned to eliminate duplicates Z: 71 37.432 2.112 0.652 0.594 0.857 0.557 CB 1.368 71 residues pruned to eliminate duplicates Z: 24 30.261 2.077 0.810 0.696 0.913 0.609 CB 1.537 24 residues pruned to eliminate duplicates Z: 25 28.313 2.065 0.722 0.648 0.958 0.625 CB 1.478 25 residues pruned to eliminate duplicates Z: 26 24.588 2.004 0.748 0.625 0.920 0.560 CB 1.357 26 residues pruned to eliminate duplicates Z: 23 23.530 1.948 0.820 0.600 0.909 0.636 CB 1.415 23 residues pruned to eliminate duplicates Z: 96 46.187 2.129 0.657 0.551 0.874 0.537 CB 1.462 96 residues pruned to eliminate duplicates Z: 26 26.720 2.023 0.747 0.632 0.920 0.680 CA 1.453 26 residues pruned to eliminate duplicates Z: 25 24.762 2.059 0.813 0.675 0.833 0.542 CB 1.382 25 residues pruned to eliminate duplicates Z: 115 51.064 2.118 0.623 0.647 0.895 0.632 CB 1.356 115 residues pruned to eliminate duplicates Z: 19 18.609 1.932 0.493 0.775 0.944 0.722 CB 1.263 19 residues pruned to eliminate duplicates Z: 24 20.945 1.933 0.529 0.683 0.913 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 25 19.395 1.908 0.475 0.686 0.875 0.667 CB 1.356 25 residues pruned to eliminate duplicates Z: 66 37.877 2.091 0.642 0.626 0.908 0.692 CB 1.338 66 residues pruned to eliminate duplicates Z: 67 36.945 2.081 0.596 0.642 0.924 0.652 CB 1.297 67 residues pruned to eliminate duplicates Z: 24 20.486 1.936 0.622 0.665 0.870 0.696 CB 1.343 24 residues pruned to eliminate duplicates Z: 22 23.757 1.989 0.687 0.735 0.905 0.571 CB 1.383 23 residues pruned to eliminate duplicates Z: 16 18.678 1.939 0.600 0.820 1.000 0.533 CB 1.178 16 residues pruned to eliminate duplicates Z: 27 21.787 1.856 0.642 0.646 0.923 0.731 CB 1.326 28 residues pruned to eliminate duplicates Z: 17 19.023 1.974 0.449 0.886 1.000 0.750 CB 1.200 17 residues pruned to eliminate duplicates Z: 23 21.539 1.941 0.641 0.730 0.864 0.591 CB 1.357 23 residues pruned to eliminate duplicates Z: 27 24.931 1.864 0.737 0.724 0.962 0.577 CB 1.282 25 residues pruned to eliminate duplicates Z: 17 23.237 1.930 0.652 0.903 1.000 0.812 CB 1.298 17 residues pruned to eliminate duplicates Z: 15 22.913 2.070 0.698 0.902 0.929 0.714 CB 1.339 15 residues pruned to eliminate duplicates Z: 23 22.685 1.961 0.701 0.728 0.909 0.455 CB 1.298 23 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 99 B: 81 C: 25 CC for partial structure against native data = 38.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.372, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.504, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.507, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.520, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.525, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.531, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.756 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 247 unique residues taking solvent into account 258 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.325 1.921 0.980 0.813 0.857 0.643 CB 1.268 B: 97 48.080 2.130 0.628 0.632 0.927 0.635 CB 1.348 15 residues pruned to eliminate duplicates C: 17 24.380 2.030 0.506 0.874 0.938 0.562 CA 1.547 D: 94 49.592 2.138 0.613 0.596 0.946 0.559 CB 1.438 90 residues pruned to eliminate duplicates E: 17 19.771 1.945 0.370 0.900 1.000 0.688 CB 1.325 F: 36 38.882 2.233 0.784 0.727 0.943 0.714 CB 1.426 36 residues pruned to eliminate duplicates G: 11 22.259 2.214 0.467 0.852 1.000 0.800 CB 1.604 H: 18 29.317 2.164 0.707 0.887 0.941 0.941 CB 1.475 18 residues pruned to eliminate duplicates I: 60 35.771 2.093 0.686 0.574 0.898 0.593 CB 1.368 60 residues pruned to eliminate duplicates J: 14 16.085 2.026 0.572 0.801 0.846 0.538 CB 1.273 14 residues pruned to eliminate duplicates K: 14 15.697 1.982 0.233 0.827 1.000 0.615 CB 1.343 14 residues pruned to eliminate duplicates L: 19 16.498 1.831 0.271 0.860 1.000 0.778 CA 1.229 17 residues pruned to eliminate duplicates M: 25 38.317 2.175 0.799 0.860 1.000 0.792 CB 1.470 25 residues pruned to eliminate duplicates N: 17 15.620 1.815 0.373 0.869 1.000 0.750 CB 1.145 16 residues pruned to eliminate duplicates O: 14 17.442 1.970 0.613 0.811 0.923 0.692 CB 1.258 14 residues pruned to eliminate duplicates P: 12 20.155 2.103 0.508 0.897 1.000 0.636 CB 1.372 12 residues pruned to eliminate duplicates Q: 12 18.487 2.121 0.602 0.845 0.909 0.909 CB 1.342 12 residues pruned to eliminate duplicates R: 25 31.077 2.141 0.686 0.858 0.958 0.750 CB 1.350 25 residues pruned to eliminate duplicates S: 43 38.090 2.222 0.674 0.580 0.881 0.619 CB 1.661 11 residues pruned to eliminate duplicates T: 10 14.892 1.796 0.748 0.814 0.889 0.778 CA 1.353 9 residues pruned to eliminate duplicates U: 7 12.749 2.043 0.387 0.848 1.000 0.833 CA 1.363 7 residues pruned to eliminate duplicates V: 18 20.314 1.997 0.548 0.856 0.824 0.706 CA 1.427 17 residues pruned to eliminate duplicates W: 47 33.577 2.156 0.581 0.476 0.957 0.435 CB 1.556 47 residues pruned to eliminate duplicates X: 10 14.591 1.861 0.603 0.813 1.000 0.778 CA 1.242 10 residues pruned to eliminate duplicates Y: 17 20.535 1.910 0.494 0.892 1.000 0.875 CB 1.292 18 residues pruned to eliminate duplicates Z: 11 23.349 2.225 0.555 0.902 1.000 0.900 CB 1.522 11 residues pruned to eliminate duplicates Z: 17 21.749 2.063 0.339 0.848 0.938 0.375 CA 1.557 17 residues pruned to eliminate duplicates Z: 11 23.008 2.215 0.543 0.845 1.000 0.900 CB 1.582 11 residues pruned to eliminate duplicates Z: 17 17.342 1.917 0.469 0.785 0.812 0.250 CA 1.475 17 residues pruned to eliminate duplicates Z: 24 34.835 2.179 0.690 0.879 1.000 0.696 CB 1.430 24 residues pruned to eliminate duplicates Z: 106 48.601 2.086 0.689 0.604 0.914 0.552 CB 1.333 106 residues pruned to eliminate duplicates Z: 101 51.143 2.115 0.722 0.633 0.920 0.600 CB 1.346 102 residues pruned to eliminate duplicates Z: 17 25.941 2.030 0.609 0.886 0.938 0.625 CA 1.528 18 residues pruned to eliminate duplicates Z: 126 56.298 2.144 0.621 0.587 0.928 0.568 CB 1.437 127 residues pruned to eliminate duplicates Z: 10 12.409 1.833 0.616 0.818 0.889 0.667 CA 1.192 10 residues pruned to eliminate duplicates Z: 24 34.132 2.211 0.637 0.877 1.000 0.870 CB 1.429 24 residues pruned to eliminate duplicates Z: 11 21.509 2.043 0.730 0.900 1.000 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 16 16.869 1.868 0.626 0.799 0.867 0.467 CB 1.274 16 residues pruned to eliminate duplicates Z: 11 15.674 1.765 0.472 0.865 1.000 0.900 CA 1.398 Z: 34 31.768 2.196 0.603 0.584 0.909 0.515 CB 1.594 34 residues pruned to eliminate duplicates Z: 11 21.348 2.218 0.501 0.838 1.000 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 19 17.873 1.780 0.585 0.777 1.000 0.667 CB 1.169 21 residues pruned to eliminate duplicates Z: 64 33.866 2.094 0.506 0.495 0.889 0.556 CB 1.529 56 residues pruned to eliminate duplicates Z: 69 43.689 2.073 0.640 0.667 0.985 0.750 CB 1.355 69 residues pruned to eliminate duplicates Z: 8 15.335 1.899 0.793 0.804 1.000 0.714 CA 1.305 8 residues pruned to eliminate duplicates Z: 19 27.535 2.109 0.770 0.871 0.944 0.778 CB 1.343 19 residues pruned to eliminate duplicates Z: 11 24.420 2.229 0.642 0.875 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates Z: 25 31.686 2.132 0.763 0.876 0.958 0.667 CB 1.305 25 residues pruned to eliminate duplicates Z: 10 18.765 1.989 0.719 0.890 1.000 0.778 CB 1.317 10 residues pruned to eliminate duplicates Z: 46 29.612 2.148 0.566 0.479 0.844 0.533 CB 1.587 46 residues pruned to eliminate duplicates Z: 25 37.266 2.131 0.780 0.878 1.000 0.792 CB 1.455 25 residues pruned to eliminate duplicates Z: 12 16.544 1.946 0.666 0.854 0.909 0.727 CB 1.250 12 residues pruned to eliminate duplicates Z: 8 13.517 2.057 0.323 0.880 1.000 1.000 CA 1.361 8 residues pruned to eliminate duplicates Z: 13 16.771 2.031 0.498 0.879 0.833 0.583 CB 1.385 13 residues pruned to eliminate duplicates Z: 9 16.125 1.955 0.593 0.790 1.000 0.750 N 1.420 9 residues pruned to eliminate duplicates Z: 11 24.460 2.257 0.565 0.864 1.000 1.000 CB 1.606 11 residues pruned to eliminate duplicates Z: 36 35.860 2.237 0.730 0.685 0.914 0.543 CB 1.446 36 residues pruned to eliminate duplicates Z: 11 14.545 1.746 0.455 0.903 1.000 1.000 CB 1.290 11 residues pruned to eliminate duplicates Z: 25 31.551 2.140 0.718 0.868 0.958 0.500 CB 1.336 25 residues pruned to eliminate duplicates Z: 18 19.578 1.816 0.516 0.857 1.000 0.765 CB 1.271 18 residues pruned to eliminate duplicates Z: 12 15.093 1.846 0.516 0.841 1.000 0.818 CB 1.213 12 residues pruned to eliminate duplicates Z: 7 7.243 1.578 0.165 0.707 1.000 0.667 N 1.332 7 residues pruned to eliminate duplicates Z: 10 15.222 2.094 0.256 0.882 0.889 0.889 CB 1.571 10 residues pruned to eliminate duplicates Z: 25 36.418 2.139 0.741 0.873 1.000 0.792 CB 1.454 25 residues pruned to eliminate duplicates Z: 12 19.011 1.972 0.688 0.842 1.000 0.818 CB 1.283 12 residues pruned to eliminate duplicates Z: 57 37.658 2.114 0.628 0.664 0.929 0.696 CB 1.352 57 residues pruned to eliminate duplicates Z: 11 20.870 2.033 0.670 0.914 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 35 21.389 2.069 0.528 0.471 0.882 0.647 CB 1.354 35 residues pruned to eliminate duplicates Z: 8 11.450 1.949 0.368 0.830 1.000 0.714 CB 1.220 8 residues pruned to eliminate duplicates Z: 9 14.079 1.854 0.383 0.844 1.000 0.875 N 1.444 9 residues pruned to eliminate duplicates Z: 10 12.682 1.915 0.753 0.891 0.889 0.444 CB 1.018 10 residues pruned to eliminate duplicates Z: 16 18.800 1.986 0.345 0.749 0.933 0.733 CB 1.559 16 residues pruned to eliminate duplicates Z: 8 12.727 1.916 0.615 0.849 1.000 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 17 23.163 2.018 0.424 0.892 1.000 0.750 CA 1.447 17 residues pruned to eliminate duplicates Z: 93 51.333 2.126 0.630 0.654 0.967 0.587 CB 1.384 93 residues pruned to eliminate duplicates Z: 9 15.390 1.995 0.333 0.894 1.000 0.875 CA 1.468 9 residues pruned to eliminate duplicates Z: 21 13.868 1.862 0.512 0.511 0.900 0.500 CB 1.211 20 residues pruned to eliminate duplicates Z: 18 20.326 1.919 0.510 0.808 0.882 0.706 CA 1.475 18 residues pruned to eliminate duplicates Z: 17 20.656 2.048 0.473 0.888 0.812 0.562 CA 1.518 17 residues pruned to eliminate duplicates Z: 97 49.347 2.118 0.655 0.636 0.938 0.604 CB 1.348 97 residues pruned to eliminate duplicates Z: 30 19.402 2.007 0.341 0.515 0.931 0.621 CB 1.418 30 residues pruned to eliminate duplicates Z: 10 12.704 2.039 0.156 0.738 1.000 0.889 CA 1.452 10 residues pruned to eliminate duplicates Z: 31 24.560 2.055 0.571 0.626 0.933 0.733 CB 1.322 31 residues pruned to eliminate duplicates Z: 9 20.221 2.003 0.866 0.778 1.000 0.625 CA 1.497 9 residues pruned to eliminate duplicates Z: 13 18.332 1.869 0.733 0.870 1.000 0.667 CB 1.192 13 residues pruned to eliminate duplicates Z: 7 14.007 2.145 0.405 0.831 1.000 1.000 CA 1.426 7 residues pruned to eliminate duplicates Z: 8 12.788 2.094 0.567 0.560 0.857 0.571 CB 1.622 8 residues pruned to eliminate duplicates Z: 21 17.325 1.922 0.470 0.593 0.900 0.600 CB 1.394 12 residues pruned to eliminate duplicates Z: 12 21.296 2.143 0.885 0.855 1.000 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 13 17.041 1.969 0.318 0.835 1.000 0.833 CA 1.420 13 residues pruned to eliminate duplicates Z: 46 38.807 2.176 0.606 0.762 0.933 0.733 CB 1.406 46 residues pruned to eliminate duplicates Z: 25 39.534 2.147 0.943 0.877 1.000 0.625 CB 1.405 25 residues pruned to eliminate duplicates Z: 17 25.224 1.971 0.738 0.822 0.938 0.625 CA 1.485 17 residues pruned to eliminate duplicates Z: 6 3.063 1.685 0.604 0.434 0.800 0.800 CB 0.678 6 residues pruned to eliminate duplicates Z: 25 32.881 2.109 0.771 0.846 0.958 0.500 CB 1.393 25 residues pruned to eliminate duplicates Z: 12 15.456 2.068 0.291 0.817 1.000 0.727 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 9.639 1.657 0.547 0.716 1.000 0.800 N 1.383 6 residues pruned to eliminate duplicates Z: 9 16.536 1.910 0.497 0.891 1.000 0.875 CA 1.470 9 residues pruned to eliminate duplicates Z: 11 7.851 1.873 0.478 0.414 0.900 0.600 CA 1.091 11 residues pruned to eliminate duplicates Z: 30 21.876 2.082 0.522 0.624 0.931 0.690 CB 1.225 30 residues pruned to eliminate duplicates Z: 17 25.084 2.038 0.579 0.868 0.938 0.438 CB 1.520 17 residues pruned to eliminate duplicates Z: 11 17.989 2.189 0.310 0.825 1.000 0.600 CB 1.497 11 residues pruned to eliminate duplicates Z: 11 23.582 2.015 0.843 0.917 1.000 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 16 25.054 2.108 0.417 0.883 1.000 0.733 CA 1.566 16 residues pruned to eliminate duplicates Z: 9 14.017 1.973 0.219 0.903 1.000 1.000 CB 1.468 9 residues pruned to eliminate duplicates Z: 13 23.871 2.068 0.777 0.822 1.000 0.667 CA 1.418 13 residues pruned to eliminate duplicates Z: 28 21.354 1.860 0.632 0.720 0.926 0.667 CB 1.198 27 residues pruned to eliminate duplicates Z: 11 18.545 2.090 0.555 0.899 1.000 0.700 CB 1.290 11 residues pruned to eliminate duplicates Z: 17 18.202 1.887 0.343 0.877 1.000 0.812 CB 1.304 17 residues pruned to eliminate duplicates Z: 24 30.740 2.145 0.634 0.858 1.000 0.739 CB 1.347 24 residues pruned to eliminate duplicates Z: 24 30.794 2.144 0.648 0.851 1.000 0.870 CB 1.346 24 residues pruned to eliminate duplicates Z: 25 33.624 2.137 0.550 0.880 1.000 0.917 CB 1.501 25 residues pruned to eliminate duplicates Z: 11 14.827 1.736 0.705 0.828 0.900 0.500 CA 1.325 11 residues pruned to eliminate duplicates Z: 13 29.130 2.055 1.029 0.930 1.000 0.833 CB 1.410 13 residues pruned to eliminate duplicates Z: 17 20.447 2.024 0.457 0.841 0.875 0.500 CA 1.476 17 residues pruned to eliminate duplicates Z: 10 16.238 1.913 0.478 0.914 1.000 0.889 CB 1.354 10 residues pruned to eliminate duplicates Z: 36 40.509 2.193 0.711 0.755 0.971 0.686 CB 1.497 36 residues pruned to eliminate duplicates Z: 18 20.670 1.812 0.699 0.858 0.941 0.706 CB 1.274 17 residues pruned to eliminate duplicates Z: 10 17.715 1.921 0.546 0.922 1.000 0.667 CB 1.399 11 residues pruned to eliminate duplicates Z: 18 23.829 1.994 0.494 0.907 0.941 0.765 CA 1.464 18 residues pruned to eliminate duplicates Z: 8 3.947 1.385 0.730 0.456 0.714 0.571 CB 0.911 Z: 12 8.084 1.673 0.228 0.720 1.000 0.545 CA 0.973 12 residues pruned to eliminate duplicates Z: 7 8.258 1.653 0.836 0.543 1.000 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 16 20.179 1.923 0.509 0.883 1.000 0.933 CB 1.298 17 residues pruned to eliminate duplicates Z: 7 3.114 1.574 0.225 0.414 0.667 0.500 N 1.083 Z: 12 19.751 2.083 0.622 0.890 1.000 0.909 CB 1.267 12 residues pruned to eliminate duplicates Z: 104 47.894 2.083 0.654 0.626 0.903 0.553 CB 1.348 104 residues pruned to eliminate duplicates Z: 32 22.403 2.081 0.424 0.578 0.935 0.581 CB 1.346 32 residues pruned to eliminate duplicates Z: 7 8.364 1.893 0.622 0.479 0.833 0.667 CA 1.363 Z: 19 15.572 1.936 0.567 0.667 0.889 0.556 CB 1.167 19 residues pruned to eliminate duplicates Z: 16 19.387 1.981 0.448 0.906 0.933 0.800 CA 1.330 17 residues pruned to eliminate duplicates Z: 59 25.384 1.938 0.571 0.547 0.810 0.569 CB 1.291 59 residues pruned to eliminate duplicates Z: 18 13.647 1.943 0.532 0.479 0.824 0.529 CB 1.378 18 residues pruned to eliminate duplicates Z: 62 32.351 1.972 0.488 0.616 0.967 0.574 CB 1.308 62 residues pruned to eliminate duplicates Z: 22 20.173 1.935 0.501 0.687 0.857 0.524 CA 1.490 22 residues pruned to eliminate duplicates Z: 12 18.108 1.993 0.514 0.859 0.909 0.909 CB 1.465 12 residues pruned to eliminate duplicates Z: 18 18.354 1.880 0.456 0.878 0.941 0.765 CB 1.254 17 residues pruned to eliminate duplicates Z: 24 15.982 1.851 0.261 0.716 0.957 0.783 CB 1.228 24 residues pruned to eliminate duplicates Z: 11 8.669 1.840 0.343 0.456 0.800 0.500 CB 1.451 11 residues pruned to eliminate duplicates Z: 6 9.496 1.943 0.562 0.751 1.000 0.600 CA 1.119 6 residues pruned to eliminate duplicates Z: 49 42.825 2.171 0.606 0.763 0.958 0.708 CB 1.464 49 residues pruned to eliminate duplicates Z: 35 32.205 2.235 0.583 0.675 0.941 0.588 CB 1.411 35 residues pruned to eliminate duplicates Z: 42 25.387 1.943 0.571 0.518 0.927 0.561 CB 1.375 39 residues pruned to eliminate duplicates Z: 6 4.893 1.628 0.722 0.290 0.800 0.600 CA 1.235 6 residues pruned to eliminate duplicates Z: 63 46.195 2.128 0.781 0.721 0.935 0.758 CB 1.355 63 residues pruned to eliminate duplicates Z: 39 32.454 2.186 0.483 0.560 0.921 0.658 CB 1.663 39 residues pruned to eliminate duplicates Z: 6 7.361 1.750 0.683 0.609 0.800 0.600 CB 1.260 6 residues pruned to eliminate duplicates Z: 24 36.202 2.201 0.796 0.856 1.000 0.870 CB 1.409 24 residues pruned to eliminate duplicates Z: 44 30.999 2.186 0.478 0.530 0.884 0.535 CB 1.608 44 residues pruned to eliminate duplicates Z: 14 11.393 1.946 0.427 0.810 0.846 0.538 CB 1.027 14 residues pruned to eliminate duplicates Z: 8 15.871 2.053 0.369 0.855 1.000 0.571 CA 1.575 8 residues pruned to eliminate duplicates Z: 6 4.228 1.607 0.223 0.448 1.000 0.600 CB 1.015 Z: 8 6.279 1.473 0.480 0.632 1.000 0.714 N 0.962 Z: 8 3.702 1.442 0.203 0.319 0.857 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 19 23.593 1.990 0.565 0.789 0.944 0.722 CA 1.468 19 residues pruned to eliminate duplicates Z: 13 16.167 2.037 0.619 0.879 0.833 0.583 CB 1.232 13 residues pruned to eliminate duplicates Z: 16 22.456 2.000 0.622 0.841 0.933 0.467 CB 1.428 16 residues pruned to eliminate duplicates Z: 7 5.755 1.894 0.418 0.399 0.833 0.667 CA 1.168 14 residues pruned to eliminate duplicates Z: 62 31.899 2.086 0.496 0.473 0.918 0.590 CB 1.465 62 residues pruned to eliminate duplicates Z: 6 2.768 1.229 0.818 0.603 0.600 0.600 O 0.837 Z: 20 12.581 1.938 0.265 0.557 0.789 0.632 CA 1.411 20 residues pruned to eliminate duplicates Z: 15 17.557 1.994 0.532 0.762 0.929 0.786 CB 1.311 15 residues pruned to eliminate duplicates Z: 11 15.121 2.139 0.247 0.876 1.000 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 56 42.591 2.160 0.612 0.702 1.000 0.800 CB 1.372 56 residues pruned to eliminate duplicates Z: 16 22.397 2.030 0.501 0.916 0.933 0.800 CB 1.436 17 residues pruned to eliminate duplicates Z: 29 17.357 1.980 0.515 0.622 0.893 0.679 CB 1.092 29 residues pruned to eliminate duplicates Z: 10 16.021 2.085 0.389 0.918 1.000 0.889 CB 1.301 10 residues pruned to eliminate duplicates Z: 23 28.778 2.192 0.421 0.867 1.000 0.818 CB 1.440 23 residues pruned to eliminate duplicates Z: 10 17.882 1.851 0.624 0.891 1.000 0.889 CB 1.425 10 residues pruned to eliminate duplicates Z: 44 37.619 2.099 0.714 0.773 0.953 0.651 CB 1.314 44 residues pruned to eliminate duplicates Z: 10 19.531 1.932 0.715 0.928 1.000 1.000 CB 1.375 13 residues pruned to eliminate duplicates Z: 6 8.443 1.616 0.737 0.848 1.000 0.800 N 0.998 8 residues pruned to eliminate duplicates Z: 21 16.232 2.002 0.483 0.666 0.950 0.800 CB 1.104 21 residues pruned to eliminate duplicates Z: 16 11.897 1.887 0.370 0.668 0.933 0.667 CB 1.091 16 residues pruned to eliminate duplicates Z: 42 31.491 2.143 0.566 0.515 0.902 0.512 CB 1.599 42 residues pruned to eliminate duplicates Z: 12 16.341 2.013 0.651 0.815 0.909 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 23 26.111 2.043 0.564 0.827 1.000 0.636 CB 1.312 23 residues pruned to eliminate duplicates Z: 10 8.237 1.880 0.386 0.338 0.889 0.556 CA 1.414 10 residues pruned to eliminate duplicates Z: 46 23.713 2.101 0.417 0.422 0.867 0.444 CB 1.486 46 residues pruned to eliminate duplicates Z: 7 3.541 1.571 0.167 0.674 1.000 0.500 CB 0.672 7 residues pruned to eliminate duplicates Z: 14 21.149 2.018 0.743 0.926 1.000 0.923 CB 1.169 14 residues pruned to eliminate duplicates Z: 18 23.426 1.977 0.456 0.870 1.000 0.588 CA 1.441 18 residues pruned to eliminate duplicates Z: 72 43.389 2.139 0.678 0.633 0.915 0.648 CB 1.383 72 residues pruned to eliminate duplicates Z: 8 9.516 1.731 0.632 0.757 0.857 0.571 CA 1.182 8 residues pruned to eliminate duplicates Z: 55 33.775 2.066 0.687 0.491 0.926 0.574 CB 1.437 55 residues pruned to eliminate duplicates Z: 20 20.153 2.135 0.509 0.714 1.000 0.789 CB 1.182 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.968 1.750 0.876 0.399 0.857 0.571 CA 1.339 8 residues pruned to eliminate duplicates Z: 14 9.908 2.001 0.567 0.484 0.615 0.462 CB 1.447 14 residues pruned to eliminate duplicates Z: 23 18.433 1.994 0.457 0.574 0.864 0.591 CA 1.459 15 residues pruned to eliminate duplicates Z: 7 5.352 1.459 0.793 0.491 1.000 0.333 CB 0.843 7 residues pruned to eliminate duplicates Z: 53 31.169 2.042 0.628 0.532 0.885 0.519 CB 1.424 53 residues pruned to eliminate duplicates Z: 99 52.335 2.138 0.708 0.630 0.929 0.561 CB 1.380 99 residues pruned to eliminate duplicates Z: 101 50.019 2.118 0.668 0.618 0.910 0.620 CB 1.392 59 residues pruned to eliminate duplicates Z: 13 16.608 2.051 0.439 0.857 0.917 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 96 47.310 2.130 0.645 0.608 0.926 0.558 CB 1.350 96 residues pruned to eliminate duplicates Z: 15 16.127 2.037 0.436 0.684 0.929 0.571 CB 1.340 15 residues pruned to eliminate duplicates Z: 14 17.395 2.060 0.563 0.751 0.923 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 24 13.615 1.935 0.366 0.569 0.870 0.478 CB 1.155 24 residues pruned to eliminate duplicates Z: 43 32.138 2.044 0.725 0.669 0.905 0.548 CB 1.330 43 residues pruned to eliminate duplicates Z: 16 17.778 1.884 0.611 0.672 1.000 0.667 CA 1.290 16 residues pruned to eliminate duplicates Z: 70 39.764 2.131 0.570 0.671 0.913 0.609 CB 1.338 70 residues pruned to eliminate duplicates Z: 43 34.326 2.117 0.642 0.720 0.929 0.643 CB 1.345 43 residues pruned to eliminate duplicates Z: 19 15.812 1.933 0.502 0.592 0.889 0.556 CA 1.323 19 residues pruned to eliminate duplicates Z: 16 15.904 1.945 0.488 0.753 0.867 0.667 CB 1.307 16 residues pruned to eliminate duplicates Z: 14 16.617 2.086 0.575 0.717 0.846 0.538 CA 1.362 14 residues pruned to eliminate duplicates Z: 98 46.237 2.124 0.566 0.625 0.928 0.608 CB 1.351 98 residues pruned to eliminate duplicates Z: 52 37.750 2.131 0.677 0.670 0.922 0.588 CB 1.372 52 residues pruned to eliminate duplicates Z: 101 52.479 2.136 0.636 0.605 0.960 0.560 CB 1.416 101 residues pruned to eliminate duplicates Z: 54 36.796 2.162 0.632 0.621 0.906 0.566 CB 1.411 54 residues pruned to eliminate duplicates Z: 86 48.452 2.141 0.714 0.599 0.929 0.576 CB 1.401 86 residues pruned to eliminate duplicates Z: 55 36.589 2.147 0.708 0.617 0.907 0.667 CB 1.339 55 residues pruned to eliminate duplicates Z: 85 42.173 2.120 0.609 0.606 0.893 0.548 CB 1.367 85 residues pruned to eliminate duplicates Z: 87 52.055 2.159 0.697 0.621 0.965 0.628 CB 1.415 87 residues pruned to eliminate duplicates Z: 46 38.914 2.180 0.653 0.713 0.933 0.533 CB 1.422 46 residues pruned to eliminate duplicates Z: 36 36.411 2.243 0.638 0.696 0.943 0.657 CB 1.486 36 residues pruned to eliminate duplicates Z: 49 39.432 2.186 0.773 0.697 0.896 0.625 CB 1.370 49 residues pruned to eliminate duplicates Z: 77 48.018 2.168 0.662 0.652 0.947 0.632 CB 1.401 77 residues pruned to eliminate duplicates Z: 100 51.703 2.145 0.739 0.610 0.889 0.566 CB 1.411 100 residues pruned to eliminate duplicates Z: 50 38.387 2.185 0.776 0.671 0.898 0.612 CB 1.344 50 residues pruned to eliminate duplicates Z: 59 42.658 2.114 0.743 0.650 0.914 0.569 CB 1.446 59 residues pruned to eliminate duplicates Z: 89 46.900 2.142 0.679 0.595 0.920 0.477 CB 1.379 89 residues pruned to eliminate duplicates Z: 79 43.698 2.152 0.683 0.624 0.910 0.667 CB 1.336 79 residues pruned to eliminate duplicates Z: 49 45.000 2.223 0.849 0.711 0.938 0.688 CB 1.391 49 residues pruned to eliminate duplicates Z: 62 38.689 2.106 0.655 0.714 0.869 0.557 CB 1.348 62 residues pruned to eliminate duplicates Z: 115 60.073 2.163 0.704 0.652 0.912 0.553 CB 1.453 115 residues pruned to eliminate duplicates Z: 100 51.170 2.133 0.669 0.628 0.919 0.505 CB 1.394 100 residues pruned to eliminate duplicates Z: 86 44.003 2.148 0.698 0.590 0.894 0.494 CB 1.343 50 residues pruned to eliminate duplicates Z: 18 32.249 2.234 0.893 0.841 0.941 0.235 CB 1.465 18 residues pruned to eliminate duplicates Z: 77 42.635 2.144 0.683 0.570 0.908 0.513 CB 1.394 78 residues pruned to eliminate duplicates Z: 24 38.271 2.220 0.763 0.868 1.000 0.783 CB 1.489 24 residues pruned to eliminate duplicates Z: 35 37.504 2.245 0.666 0.698 0.971 0.735 CB 1.478 35 residues pruned to eliminate duplicates Z: 53 36.963 2.150 0.565 0.671 0.923 0.596 CB 1.409 37 residues pruned to eliminate duplicates Z: 7 8.145 1.901 0.260 0.606 1.000 0.333 CB 1.255 7 residues pruned to eliminate duplicates Z: 52 39.478 2.126 0.594 0.690 0.961 0.686 CB 1.427 52 residues pruned to eliminate duplicates Z: 51 39.580 2.180 0.644 0.703 0.940 0.660 CB 1.380 51 residues pruned to eliminate duplicates Z: 36 34.536 2.224 0.576 0.717 0.971 0.857 CB 1.409 36 residues pruned to eliminate duplicates Z: 94 47.123 2.120 0.565 0.583 0.968 0.548 CB 1.404 94 residues pruned to eliminate duplicates Z: 58 44.563 2.117 0.668 0.722 0.965 0.579 CB 1.418 58 residues pruned to eliminate duplicates Z: 75 41.122 2.102 0.688 0.618 0.905 0.622 CB 1.331 75 residues pruned to eliminate duplicates Z: 102 46.485 2.107 0.621 0.577 0.931 0.545 CB 1.351 51 residues pruned to eliminate duplicates Z: 10 16.402 2.019 0.571 0.909 0.889 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 117 53.852 2.150 0.665 0.629 0.879 0.517 CB 1.406 117 residues pruned to eliminate duplicates Z: 42 26.062 2.101 0.475 0.577 0.902 0.512 CB 1.351 42 residues pruned to eliminate duplicates Z: 68 38.933 2.109 0.587 0.607 0.925 0.403 CB 1.387 69 residues pruned to eliminate duplicates Z: 12 20.486 1.949 0.712 0.909 1.000 0.727 CB 1.313 13 residues pruned to eliminate duplicates Z: 12 19.435 1.962 0.813 0.832 1.000 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 117 53.854 2.130 0.627 0.654 0.888 0.578 CB 1.408 117 residues pruned to eliminate duplicates Z: 100 50.036 2.146 0.730 0.624 0.879 0.576 CB 1.371 100 residues pruned to eliminate duplicates Z: 79 43.603 2.128 0.657 0.567 0.923 0.513 CB 1.422 69 residues pruned to eliminate duplicates Z: 13 18.478 1.997 0.665 0.755 0.917 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 59 31.544 2.103 0.582 0.537 0.879 0.569 CB 1.366 59 residues pruned to eliminate duplicates Z: 87 52.454 2.163 0.709 0.617 0.942 0.558 CB 1.455 87 residues pruned to eliminate duplicates Z: 78 38.415 2.089 0.553 0.576 0.896 0.558 CB 1.400 78 residues pruned to eliminate duplicates Z: 69 41.088 2.132 0.565 0.638 0.941 0.618 CB 1.394 69 residues pruned to eliminate duplicates Z: 61 34.244 2.093 0.556 0.558 0.950 0.567 CB 1.351 61 residues pruned to eliminate duplicates Z: 93 44.260 2.084 0.609 0.647 0.924 0.598 CB 1.299 93 residues pruned to eliminate duplicates Z: 83 51.159 2.181 0.668 0.690 0.951 0.634 CB 1.372 83 residues pruned to eliminate duplicates Z: 62 37.825 2.128 0.558 0.616 0.951 0.738 CB 1.376 62 residues pruned to eliminate duplicates Z: 57 32.671 2.107 0.538 0.583 0.857 0.518 CB 1.452 57 residues pruned to eliminate duplicates Z: 70 48.367 2.188 0.743 0.687 0.971 0.667 CB 1.326 70 residues pruned to eliminate duplicates Z: 52 27.766 2.100 0.567 0.560 0.843 0.490 CB 1.323 52 residues pruned to eliminate duplicates Z: 101 49.861 2.113 0.656 0.647 0.920 0.620 CB 1.351 101 residues pruned to eliminate duplicates Z: 35 23.155 2.080 0.746 0.476 0.853 0.441 CB 1.313 35 residues pruned to eliminate duplicates Z: 37 22.826 2.109 0.468 0.479 0.889 0.417 CB 1.412 37 residues pruned to eliminate duplicates Z: 59 36.326 2.132 0.691 0.580 0.931 0.534 CB 1.315 59 residues pruned to eliminate duplicates Z: 101 51.807 2.126 0.722 0.632 0.930 0.600 CB 1.345 101 residues pruned to eliminate duplicates Z: 96 49.446 2.145 0.618 0.620 0.926 0.642 CB 1.408 96 residues pruned to eliminate duplicates Z: 53 32.234 2.123 0.656 0.576 0.904 0.538 CB 1.308 53 residues pruned to eliminate duplicates Z: 40 28.587 2.124 0.568 0.512 0.923 0.462 CB 1.472 40 residues pruned to eliminate duplicates Z: 48 32.880 2.091 0.577 0.584 0.957 0.596 CB 1.401 48 residues pruned to eliminate duplicates Z: 30 22.871 2.155 0.570 0.539 0.862 0.483 CB 1.402 30 residues pruned to eliminate duplicates Z: 98 50.514 2.151 0.645 0.642 0.918 0.577 CB 1.383 98 residues pruned to eliminate duplicates Z: 79 45.207 2.127 0.661 0.615 0.949 0.654 CB 1.369 79 residues pruned to eliminate duplicates Z: 80 43.517 2.141 0.686 0.623 0.937 0.646 CB 1.290 80 residues pruned to eliminate duplicates Z: 61 37.028 2.091 0.695 0.543 0.933 0.550 CB 1.385 62 residues pruned to eliminate duplicates Z: 7 7.835 1.775 0.889 0.598 0.667 0.333 CB 1.303 7 residues pruned to eliminate duplicates Z: 78 49.391 2.183 0.640 0.649 0.974 0.675 CB 1.405 52 residues pruned to eliminate duplicates Z: 17 25.907 1.974 0.686 0.891 0.938 0.750 CB 1.491 17 residues pruned to eliminate duplicates Z: 26 24.428 2.048 0.561 0.627 0.960 0.520 CA 1.413 26 residues pruned to eliminate duplicates Z: 23 22.901 2.113 0.494 0.684 0.818 0.545 CB 1.596 23 residues pruned to eliminate duplicates Z: 26 24.588 2.053 0.638 0.651 0.880 0.440 CB 1.444 26 residues pruned to eliminate duplicates Z: 108 50.730 2.130 0.582 0.618 0.925 0.561 CB 1.406 107 residues pruned to eliminate duplicates Z: 18 20.929 1.994 0.472 0.835 0.882 0.529 CA 1.469 18 residues pruned to eliminate duplicates Z: 24 22.755 2.079 0.461 0.649 0.870 0.478 CB 1.564 24 residues pruned to eliminate duplicates Z: 26 17.048 1.977 0.403 0.641 0.800 0.480 CB 1.347 26 residues pruned to eliminate duplicates Z: 51 35.297 2.135 0.633 0.596 0.860 0.500 CB 1.519 51 residues pruned to eliminate duplicates Z: 25 20.978 2.071 0.451 0.638 0.833 0.458 CB 1.503 25 residues pruned to eliminate duplicates Z: 25 21.622 2.054 0.487 0.639 0.875 0.583 CA 1.449 25 residues pruned to eliminate duplicates Z: 55 35.511 2.116 0.583 0.600 0.944 0.593 CB 1.390 55 residues pruned to eliminate duplicates Z: 34 20.049 1.940 0.617 0.427 0.848 0.485 CB 1.416 34 residues pruned to eliminate duplicates Z: 29 22.412 2.005 0.608 0.603 0.857 0.607 CB 1.390 29 residues pruned to eliminate duplicates Z: 30 20.113 2.004 0.466 0.553 0.828 0.483 CB 1.459 30 residues pruned to eliminate duplicates Z: 29 22.214 2.009 0.500 0.579 0.929 0.571 CB 1.390 29 residues pruned to eliminate duplicates Z: 26 25.308 2.053 0.596 0.637 0.920 0.520 CA 1.476 26 residues pruned to eliminate duplicates Z: 48 26.391 2.110 0.524 0.438 0.830 0.511 CB 1.538 48 residues pruned to eliminate duplicates Z: 45 29.465 2.145 0.435 0.504 0.932 0.523 CB 1.542 45 residues pruned to eliminate duplicates Z: 48 31.805 2.161 0.507 0.494 0.915 0.574 CB 1.565 48 residues pruned to eliminate duplicates Z: 43 38.101 2.224 0.625 0.554 0.929 0.524 CA 1.663 43 residues pruned to eliminate duplicates Z: 66 37.628 2.107 0.573 0.503 0.954 0.492 CB 1.473 66 residues pruned to eliminate duplicates Z: 63 34.418 2.111 0.541 0.489 0.903 0.532 CB 1.504 63 residues pruned to eliminate duplicates Z: 66 38.163 2.090 0.612 0.496 0.938 0.538 CB 1.504 66 residues pruned to eliminate duplicates Z: 24 27.601 2.211 0.586 0.614 0.913 0.565 CA 1.613 24 residues pruned to eliminate duplicates Z: 36 28.092 2.158 0.606 0.490 0.886 0.429 CB 1.563 36 residues pruned to eliminate duplicates Z: 22 18.967 1.999 0.659 0.492 0.905 0.429 CB 1.390 22 residues pruned to eliminate duplicates Z: 62 34.022 2.134 0.510 0.484 0.918 0.557 CB 1.497 62 residues pruned to eliminate duplicates Z: 46 27.841 2.172 0.511 0.471 0.844 0.467 CB 1.541 46 residues pruned to eliminate duplicates Z: 41 32.955 2.236 0.524 0.528 0.900 0.625 CB 1.653 41 residues pruned to eliminate duplicates Z: 44 31.693 2.191 0.479 0.496 0.930 0.581 CB 1.610 44 residues pruned to eliminate duplicates Z: 47 34.804 2.160 0.609 0.490 0.935 0.500 CB 1.595 47 residues pruned to eliminate duplicates Z: 43 33.689 2.221 0.576 0.505 0.881 0.500 CB 1.677 43 residues pruned to eliminate duplicates Z: 44 37.985 2.207 0.679 0.530 0.930 0.535 CB 1.632 44 residues pruned to eliminate duplicates Z: 43 32.750 2.228 0.602 0.495 0.881 0.524 CB 1.617 43 residues pruned to eliminate duplicates Z: 65 36.654 2.123 0.565 0.475 0.922 0.516 CB 1.534 65 residues pruned to eliminate duplicates Z: 31 28.664 2.194 0.625 0.517 0.900 0.600 CB 1.604 31 residues pruned to eliminate duplicates Z: 46 30.447 2.158 0.589 0.478 0.889 0.511 CB 1.522 46 residues pruned to eliminate duplicates Z: 65 33.856 2.107 0.539 0.486 0.922 0.516 CB 1.436 65 residues pruned to eliminate duplicates Z: 65 35.956 2.119 0.499 0.500 0.922 0.531 CB 1.534 65 residues pruned to eliminate duplicates Z: 43 33.472 2.200 0.552 0.501 0.929 0.571 CA 1.627 43 residues pruned to eliminate duplicates Z: 44 34.036 2.203 0.554 0.509 0.907 0.581 CB 1.656 44 residues pruned to eliminate duplicates Z: 62 37.317 2.164 0.503 0.520 0.918 0.590 CB 1.569 62 residues pruned to eliminate duplicates Z: 63 34.518 2.125 0.478 0.518 0.887 0.548 CB 1.545 63 residues pruned to eliminate duplicates Z: 43 38.948 2.222 0.628 0.571 0.929 0.643 CB 1.671 43 residues pruned to eliminate duplicates Z: 44 36.886 2.186 0.615 0.574 0.930 0.605 CB 1.594 44 residues pruned to eliminate duplicates Z: 46 35.101 2.168 0.564 0.549 0.911 0.533 CB 1.614 46 residues pruned to eliminate duplicates Z: 34 14.677 2.063 0.329 0.366 0.727 0.576 CB 1.479 34 residues pruned to eliminate duplicates Z: 44 34.429 2.158 0.599 0.501 0.953 0.512 CB 1.594 44 residues pruned to eliminate duplicates Z: 41 35.965 2.251 0.555 0.578 0.900 0.650 CB 1.674 41 residues pruned to eliminate duplicates Z: 18 18.722 2.128 0.622 0.551 0.765 0.647 CB 1.636 18 residues pruned to eliminate duplicates Z: 39 22.714 2.022 0.470 0.482 0.868 0.553 CB 1.452 39 residues pruned to eliminate duplicates Z: 27 15.727 2.014 0.459 0.454 0.769 0.500 CB 1.430 27 residues pruned to eliminate duplicates Z: 19 19.016 2.061 0.511 0.537 0.833 0.556 CB 1.665 19 residues pruned to eliminate duplicates Z: 69 33.941 2.033 0.541 0.506 0.897 0.632 CB 1.457 69 residues pruned to eliminate duplicates Z: 40 23.824 1.999 0.453 0.492 0.923 0.487 CB 1.435 40 residues pruned to eliminate duplicates Z: 38 22.132 2.027 0.432 0.488 0.865 0.595 CB 1.466 38 residues pruned to eliminate duplicates Z: 38 21.895 2.046 0.430 0.494 0.865 0.541 CB 1.432 38 residues pruned to eliminate duplicates Z: 23 18.687 2.079 0.409 0.515 0.864 0.591 CB 1.552 23 residues pruned to eliminate duplicates Z: 64 37.971 2.091 0.568 0.553 0.968 0.571 CB 1.432 64 residues pruned to eliminate duplicates Z: 38 23.430 2.051 0.506 0.501 0.865 0.622 CB 1.440 38 residues pruned to eliminate duplicates Z: 15 17.205 2.025 0.430 0.595 1.000 0.429 CB 1.450 15 residues pruned to eliminate duplicates Z: 7 4.100 1.739 0.251 0.354 0.833 0.500 N 1.081 7 residues pruned to eliminate duplicates Z: 12 7.708 1.879 0.429 0.261 0.909 0.545 CB 1.251 12 residues pruned to eliminate duplicates Z: 62 43.040 2.151 0.652 0.547 0.951 0.607 CB 1.557 63 residues pruned to eliminate duplicates Z: 14 18.545 1.887 0.519 0.714 1.000 0.615 CA 1.478 14 residues pruned to eliminate duplicates Z: 21 17.465 1.900 0.547 0.552 0.950 0.750 CB 1.329 21 residues pruned to eliminate duplicates Z: 39 28.636 1.993 0.694 0.510 0.921 0.553 CB 1.479 39 residues pruned to eliminate duplicates Z: 22 14.858 1.870 0.501 0.494 0.905 0.571 CB 1.285 22 residues pruned to eliminate duplicates Z: 65 40.440 2.081 0.704 0.547 0.906 0.562 CB 1.502 65 residues pruned to eliminate duplicates Z: 21 17.619 1.908 0.660 0.498 0.950 0.500 CB 1.312 21 residues pruned to eliminate duplicates Z: 23 16.497 1.829 0.579 0.531 0.955 0.727 CB 1.237 23 residues pruned to eliminate duplicates Z: 19 18.408 1.978 0.625 0.560 1.000 0.667 CB 1.273 19 residues pruned to eliminate duplicates Z: 20 25.799 2.073 0.544 0.720 1.000 0.526 CB 1.516 21 residues pruned to eliminate duplicates Z: 6 8.277 1.418 1.020 0.646 1.000 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 21 23.702 2.085 0.603 0.606 0.950 0.500 CB 1.508 21 residues pruned to eliminate duplicates Z: 25 19.768 1.979 0.348 0.676 0.917 0.583 CB 1.403 25 residues pruned to eliminate duplicates Z: 23 22.914 1.987 0.509 0.681 1.000 0.591 CB 1.379 23 residues pruned to eliminate duplicates Z: 18 21.839 2.112 0.449 0.665 0.941 0.588 CA 1.579 18 residues pruned to eliminate duplicates Z: 25 17.473 1.912 0.278 0.653 0.917 0.667 CA 1.382 25 residues pruned to eliminate duplicates Z: 25 23.144 2.010 0.486 0.681 0.917 0.583 CB 1.461 25 residues pruned to eliminate duplicates Z: 17 19.003 1.879 0.409 0.882 1.000 0.875 CB 1.298 17 residues pruned to eliminate duplicates Z: 26 23.713 1.978 0.459 0.732 0.960 0.600 CB 1.389 26 residues pruned to eliminate duplicates Z: 24 20.510 2.004 0.236 0.700 1.000 0.696 CB 1.439 24 residues pruned to eliminate duplicates Z: 22 19.034 2.045 0.286 0.733 0.905 0.667 CA 1.416 22 residues pruned to eliminate duplicates Z: 24 22.324 1.999 0.427 0.728 0.913 0.739 CB 1.456 24 residues pruned to eliminate duplicates Z: 24 24.231 1.959 0.511 0.732 0.957 0.522 CB 1.448 23 residues pruned to eliminate duplicates Z: 16 22.256 2.028 0.517 0.873 0.933 0.733 CB 1.458 17 residues pruned to eliminate duplicates Z: 16 21.357 1.899 0.724 0.885 1.000 0.733 CB 1.216 16 residues pruned to eliminate duplicates Z: 22 29.871 2.058 0.681 0.762 0.952 0.667 CB 1.567 22 residues pruned to eliminate duplicates Z: 14 19.405 2.026 0.515 0.893 0.923 0.769 CB 1.364 14 residues pruned to eliminate duplicates Z: 24 22.158 1.999 0.438 0.694 0.957 0.609 CB 1.407 24 residues pruned to eliminate duplicates Z: 26 23.000 1.992 0.760 0.652 0.880 0.600 CB 1.294 26 residues pruned to eliminate duplicates Z: 22 28.054 2.053 0.630 0.805 0.952 0.714 CB 1.472 22 residues pruned to eliminate duplicates Z: 24 22.511 1.970 0.613 0.730 0.870 0.652 CB 1.381 24 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 99 B: 77 C: 25 CC for partial structure against native data = 38.12 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.380, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.430, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.510, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.512, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.521, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.526, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.532, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1268 peaks > 0.5 sigma used to seed fragment search Space for about 247 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.254 2.168 1.083 0.815 0.750 0.583 CA 1.572 B: 15 25.364 1.992 0.972 0.808 0.857 0.643 CB 1.540 13 residues pruned to eliminate duplicates C: 100 53.329 2.138 0.706 0.630 0.909 0.586 CB 1.430 15 residues pruned to eliminate duplicates D: 14 17.193 2.036 0.349 0.914 0.846 0.846 CB 1.450 E: 9 10.634 1.880 0.409 0.881 0.750 0.500 CB 1.370 F: 36 23.762 2.078 0.497 0.475 0.914 0.514 CB 1.448 G: 11 21.651 2.098 0.678 0.833 1.000 0.800 CB 1.459 9 residues pruned to eliminate duplicates H: 60 48.543 2.157 0.755 0.738 0.949 0.593 CB 1.420 61 residues pruned to eliminate duplicates I: 17 22.744 1.975 0.567 0.881 0.875 0.688 CA 1.520 J: 25 34.107 2.104 0.678 0.854 1.000 0.708 CB 1.457 25 residues pruned to eliminate duplicates K: 13 22.484 2.124 0.820 0.819 0.833 0.750 CB 1.528 13 residues pruned to eliminate duplicates L: 25 25.836 2.104 0.593 0.817 0.875 0.833 CB 1.366 25 residues pruned to eliminate duplicates M: 49 37.935 2.091 0.709 0.694 0.938 0.646 CB 1.369 49 residues pruned to eliminate duplicates N: 17 25.155 2.203 0.308 0.897 1.000 1.000 CB 1.563 17 residues pruned to eliminate duplicates O: 16 28.361 1.945 0.740 0.850 1.000 0.667 CB 1.603 14 residues pruned to eliminate duplicates P: 14 21.382 1.993 0.653 0.881 1.000 0.923 CA 1.303 14 residues pruned to eliminate duplicates Q: 42 23.593 2.040 0.433 0.472 0.878 0.561 CB 1.477 37 residues pruned to eliminate duplicates R: 12 16.150 2.078 0.315 0.831 1.000 0.818 CB 1.338 12 residues pruned to eliminate duplicates S: 13 18.292 2.101 0.568 0.826 0.833 0.583 CB 1.450 13 residues pruned to eliminate duplicates T: 46 34.752 2.171 0.639 0.484 0.933 0.556 CB 1.586 36 residues pruned to eliminate duplicates U: 9 14.792 1.936 0.357 0.895 1.000 0.750 CA 1.426 9 residues pruned to eliminate duplicates V: 32 24.801 2.120 0.739 0.499 0.839 0.484 CB 1.442 32 residues pruned to eliminate duplicates W: 13 14.551 2.076 0.602 0.789 0.750 0.667 CB 1.307 13 residues pruned to eliminate duplicates X: 25 34.386 2.106 0.713 0.873 1.000 0.792 CB 1.417 25 residues pruned to eliminate duplicates Y: 10 12.567 1.854 0.443 0.850 0.889 0.889 CA 1.305 10 residues pruned to eliminate duplicates Z: 17 32.901 2.226 0.769 0.895 0.938 0.812 CB 1.597 17 residues pruned to eliminate duplicates Z: 17 22.951 1.951 0.485 0.893 1.000 0.625 CB 1.422 17 residues pruned to eliminate duplicates Z: 17 23.087 1.959 0.662 0.883 0.875 0.562 CB 1.464 17 residues pruned to eliminate duplicates Z: 14 19.747 2.010 0.445 0.827 1.000 0.692 CB 1.421 14 residues pruned to eliminate duplicates Z: 51 35.338 2.088 0.704 0.548 0.960 0.560 CB 1.396 54 residues pruned to eliminate duplicates Z: 9 13.117 1.944 0.308 0.861 1.000 0.875 CA 1.340 9 residues pruned to eliminate duplicates Z: 15 14.961 1.863 0.508 0.853 0.929 0.857 CA 1.133 15 residues pruned to eliminate duplicates Z: 13 24.747 2.105 0.894 0.879 0.917 0.750 CB 1.418 13 residues pruned to eliminate duplicates Z: 11 18.098 2.179 0.306 0.824 1.000 0.700 CB 1.519 11 residues pruned to eliminate duplicates Z: 25 36.892 2.111 0.865 0.874 1.000 0.833 CB 1.392 25 residues pruned to eliminate duplicates Z: 65 36.478 2.098 0.575 0.512 0.938 0.516 CB 1.455 65 residues pruned to eliminate duplicates Z: 43 33.663 2.201 0.544 0.547 0.905 0.690 CA 1.614 43 residues pruned to eliminate duplicates Z: 14 23.548 1.946 0.713 0.928 0.923 0.692 CB 1.487 14 residues pruned to eliminate duplicates Z: 12 14.208 2.097 0.350 0.837 0.909 0.818 CB 1.245 12 residues pruned to eliminate duplicates Z: 14 17.623 1.963 0.638 0.865 0.923 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 10 18.682 1.970 0.639 0.896 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 6 6.340 1.644 0.552 0.592 1.000 0.600 CB 1.018 Z: 11 18.841 1.964 0.519 0.904 1.000 0.900 CB 1.422 11 residues pruned to eliminate duplicates Z: 11 20.938 2.167 0.688 0.870 0.900 0.700 CB 1.468 11 residues pruned to eliminate duplicates Z: 10 16.763 1.969 0.685 0.861 0.889 0.778 CA 1.392 10 residues pruned to eliminate duplicates Z: 12 19.575 2.154 0.414 0.851 0.909 0.364 CB 1.579 12 residues pruned to eliminate duplicates Z: 12 12.791 1.848 0.448 0.830 0.909 0.909 CB 1.192 12 residues pruned to eliminate duplicates Z: 64 35.124 2.067 0.759 0.554 0.873 0.587 CB 1.323 64 residues pruned to eliminate duplicates Z: 18 24.449 1.895 0.612 0.896 1.000 0.706 CB 1.390 18 residues pruned to eliminate duplicates Z: 11 14.469 1.733 0.565 0.886 1.000 0.700 CB 1.217 10 residues pruned to eliminate duplicates Z: 16 16.454 1.927 0.300 0.854 0.933 0.733 CB 1.342 15 residues pruned to eliminate duplicates Z: 11 20.393 1.940 1.223 0.828 0.900 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 104 56.445 2.142 0.746 0.605 0.942 0.563 CB 1.429 107 residues pruned to eliminate duplicates Z: 10 12.601 1.836 0.480 0.884 1.000 0.778 CB 1.117 10 residues pruned to eliminate duplicates Z: 25 31.883 2.127 0.577 0.846 1.000 0.667 CB 1.442 25 residues pruned to eliminate duplicates Z: 75 35.024 2.020 0.608 0.581 0.865 0.419 CB 1.341 75 residues pruned to eliminate duplicates Z: 23 26.325 2.114 0.583 0.845 0.955 0.818 CB 1.307 23 residues pruned to eliminate duplicates Z: 69 36.766 2.041 0.579 0.523 0.941 0.618 CB 1.436 69 residues pruned to eliminate duplicates Z: 91 47.524 2.106 0.626 0.660 0.900 0.644 CB 1.401 91 residues pruned to eliminate duplicates Z: 57 34.814 2.110 0.594 0.663 0.911 0.696 CB 1.306 57 residues pruned to eliminate duplicates Z: 11 23.063 1.993 0.833 0.913 1.000 0.700 CB 1.414 11 residues pruned to eliminate duplicates Z: 41 23.952 1.992 0.612 0.444 0.875 0.525 CB 1.427 41 residues pruned to eliminate duplicates Z: 6 8.679 1.899 0.609 0.783 1.000 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 8 9.837 1.916 0.264 0.911 0.857 0.857 CA 1.269 8 residues pruned to eliminate duplicates Z: 57 39.410 2.086 0.716 0.737 0.875 0.607 CB 1.359 57 residues pruned to eliminate duplicates Z: 13 23.017 2.154 0.820 0.871 0.833 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 9 17.415 2.008 0.506 0.833 1.000 0.750 CB 1.527 9 residues pruned to eliminate duplicates Z: 13 20.471 2.110 0.792 0.855 0.833 0.667 CB 1.384 13 residues pruned to eliminate duplicates Z: 10 15.280 1.882 0.622 0.897 1.000 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 24 37.179 2.122 0.965 0.855 1.000 0.565 CB 1.372 24 residues pruned to eliminate duplicates Z: 10 16.802 1.798 0.572 0.889 1.000 0.667 CA 1.425 11 residues pruned to eliminate duplicates Z: 22 27.681 2.118 0.464 0.846 1.000 0.857 CB 1.447 22 residues pruned to eliminate duplicates Z: 12 29.164 2.183 0.874 0.898 1.000 0.727 CA 1.537 12 residues pruned to eliminate duplicates Z: 9 13.431 1.948 0.371 0.853 1.000 1.000 CA 1.314 9 residues pruned to eliminate duplicates Z: 7 8.947 1.676 0.432 0.824 0.833 0.500 CA 1.379 7 residues pruned to eliminate duplicates Z: 25 29.077 2.047 0.641 0.857 0.917 0.458 CA 1.420 25 residues pruned to eliminate duplicates Z: 11 21.473 2.197 0.705 0.840 0.900 0.700 CB 1.504 11 residues pruned to eliminate duplicates Z: 9 15.210 1.920 0.425 0.881 1.000 0.750 CA 1.424 9 residues pruned to eliminate duplicates Z: 12 17.680 2.084 0.652 0.825 1.000 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 13 12.077 2.010 0.291 0.819 0.833 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 17 24.368 1.937 0.662 0.859 1.000 0.750 CB 1.393 17 residues pruned to eliminate duplicates Z: 25 18.326 1.941 0.390 0.709 0.833 0.667 CB 1.376 18 residues pruned to eliminate duplicates Z: 59 41.193 2.147 0.626 0.711 0.914 0.690 CB 1.400 59 residues pruned to eliminate duplicates Z: 10 14.429 1.879 0.474 0.832 1.000 0.778 CA 1.304 10 residues pruned to eliminate duplicates Z: 71 40.519 2.083 0.587 0.686 0.914 0.686 CB 1.351 71 residues pruned to eliminate duplicates Z: 12 15.041 2.081 0.307 0.858 1.000 0.818 CB 1.227 12 residues pruned to eliminate duplicates Z: 11 15.679 1.808 0.690 0.884 0.900 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 25 20.421 1.952 0.493 0.553 0.917 0.542 CB 1.481 25 residues pruned to eliminate duplicates Z: 9 14.209 2.020 0.365 0.841 1.000 0.875 CB 1.358 9 residues pruned to eliminate duplicates Z: 13 18.659 2.074 0.664 0.873 0.833 0.583 CB 1.364 13 residues pruned to eliminate duplicates Z: 6 9.979 1.838 0.528 0.701 1.000 0.600 CA 1.323 6 residues pruned to eliminate duplicates Z: 17 25.346 2.237 0.337 0.903 1.000 1.000 CB 1.511 17 residues pruned to eliminate duplicates Z: 12 6.638 1.782 0.247 0.289 0.909 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 18 17.731 1.796 0.385 0.867 1.000 0.824 CB 1.265 16 residues pruned to eliminate duplicates Z: 16 14.230 1.824 0.530 0.784 0.867 0.800 CB 1.183 16 residues pruned to eliminate duplicates Z: 16 24.816 2.051 0.617 0.891 0.933 0.800 CB 1.488 17 residues pruned to eliminate duplicates Z: 6 8.952 1.836 0.445 0.752 1.000 0.600 N 1.205 6 residues pruned to eliminate duplicates Z: 17 26.933 1.923 0.728 0.851 1.000 0.625 CB 1.500 17 residues pruned to eliminate duplicates Z: 12 18.291 2.077 0.488 0.843 1.000 0.818 CB 1.329 12 residues pruned to eliminate duplicates Z: 11 21.565 2.178 0.609 0.823 1.000 0.500 CB 1.471 11 residues pruned to eliminate duplicates Z: 13 23.783 1.953 0.846 0.855 1.000 0.833 CB 1.406 13 residues pruned to eliminate duplicates Z: 16 28.240 2.046 0.590 0.905 1.000 0.800 CB 1.595 16 residues pruned to eliminate duplicates Z: 17 18.969 1.895 0.332 0.913 1.000 0.688 CB 1.329 17 residues pruned to eliminate duplicates Z: 11 17.649 2.163 0.522 0.809 0.900 0.400 CB 1.439 11 residues pruned to eliminate duplicates Z: 66 37.070 2.056 0.549 0.508 0.954 0.631 CB 1.502 66 residues pruned to eliminate duplicates Z: 16 25.104 2.026 0.580 0.905 0.933 0.733 CB 1.544 16 residues pruned to eliminate duplicates Z: 17 26.143 1.953 0.644 0.896 1.000 0.750 CB 1.458 17 residues pruned to eliminate duplicates Z: 70 40.058 2.100 0.621 0.694 0.899 0.652 CB 1.320 70 residues pruned to eliminate duplicates Z: 23 33.549 2.212 0.604 0.849 1.000 0.864 CB 1.495 23 residues pruned to eliminate duplicates Z: 24 33.693 2.122 0.655 0.881 1.000 0.913 CB 1.449 24 residues pruned to eliminate duplicates Z: 17 22.236 1.981 0.386 0.880 1.000 0.812 CB 1.467 17 residues pruned to eliminate duplicates Z: 50 43.978 2.176 0.647 0.724 0.959 0.796 CB 1.494 50 residues pruned to eliminate duplicates Z: 9 17.295 1.957 0.725 0.911 1.000 0.750 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 20.841 1.925 1.139 0.854 1.000 0.556 CB 1.247 10 residues pruned to eliminate duplicates Z: 71 38.669 2.064 0.590 0.649 0.914 0.671 CB 1.341 71 residues pruned to eliminate duplicates Z: 9 16.155 1.972 0.454 0.885 1.000 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 9 11.948 1.874 0.308 0.861 1.000 0.750 CA 1.266 9 residues pruned to eliminate duplicates Z: 11 13.845 2.026 0.201 0.904 0.900 0.900 CA 1.425 11 residues pruned to eliminate duplicates Z: 25 35.456 2.097 0.836 0.852 1.000 0.708 CB 1.390 25 residues pruned to eliminate duplicates Z: 65 33.294 2.085 0.483 0.488 0.922 0.516 CB 1.477 65 residues pruned to eliminate duplicates Z: 6 10.542 2.029 0.675 0.679 1.000 0.400 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 5.408 1.844 -0.079 0.773 1.000 0.600 CA 1.119 6 residues pruned to eliminate duplicates Z: 17 21.962 1.944 0.401 0.871 1.000 0.500 CB 1.470 17 residues pruned to eliminate duplicates Z: 22 23.386 2.093 0.703 0.673 0.905 0.429 CB 1.348 22 residues pruned to eliminate duplicates Z: 69 44.022 2.099 0.714 0.671 0.941 0.662 CB 1.346 69 residues pruned to eliminate duplicates Z: 20 16.901 1.969 0.510 0.528 0.895 0.632 CB 1.418 19 residues pruned to eliminate duplicates Z: 13 21.730 2.120 0.436 0.837 1.000 0.833 CA 1.541 13 residues pruned to eliminate duplicates Z: 11 20.640 1.933 1.451 0.898 0.800 0.800 CB 1.232 11 residues pruned to eliminate duplicates Z: 8 4.202 1.733 0.401 0.314 1.000 0.857 CB 0.803 8 residues pruned to eliminate duplicates Z: 8 3.501 1.234 0.774 0.393 0.857 0.429 CB 0.790 Z: 14 23.858 2.024 0.645 0.858 1.000 0.846 CB 1.463 14 residues pruned to eliminate duplicates Z: 19 21.201 1.808 0.472 0.857 1.000 0.667 CA 1.384 19 residues pruned to eliminate duplicates Z: 14 11.152 2.015 0.492 0.435 0.769 0.462 CB 1.430 14 residues pruned to eliminate duplicates Z: 9 9.899 1.928 0.237 0.827 0.875 0.750 CA 1.264 9 residues pruned to eliminate duplicates Z: 15 14.438 1.825 0.730 0.793 0.857 0.571 CB 1.102 15 residues pruned to eliminate duplicates Z: 14 20.593 2.018 0.521 0.886 0.923 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 14 20.441 1.897 0.680 0.849 0.923 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 8 5.022 1.838 0.304 0.394 0.857 0.714 CB 1.033 8 residues pruned to eliminate duplicates Z: 16 17.568 1.914 0.396 0.825 0.933 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 54 31.347 2.112 0.545 0.565 0.906 0.585 CB 1.369 54 residues pruned to eliminate duplicates Z: 17 18.856 1.933 0.252 0.866 1.000 0.812 CB 1.427 17 residues pruned to eliminate duplicates Z: 25 18.436 1.978 0.289 0.661 0.917 0.667 CB 1.386 25 residues pruned to eliminate duplicates Z: 31 18.500 1.934 0.324 0.498 0.933 0.500 CB 1.416 31 residues pruned to eliminate duplicates Z: 70 41.199 2.098 0.563 0.644 0.942 0.594 CB 1.402 70 residues pruned to eliminate duplicates Z: 7 3.403 1.427 0.751 0.495 0.667 0.667 CB 0.838 Z: 27 22.098 1.952 0.457 0.689 0.962 0.615 CB 1.332 25 residues pruned to eliminate duplicates Z: 17 23.259 1.892 0.675 0.901 1.000 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 24 39.312 2.187 0.877 0.869 1.000 0.739 CB 1.459 24 residues pruned to eliminate duplicates Z: 10 23.447 1.985 0.968 0.907 1.000 0.889 CA 1.422 10 residues pruned to eliminate duplicates Z: 11 15.575 2.096 0.352 0.901 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 24 27.077 2.108 0.710 0.813 0.913 0.696 CB 1.306 24 residues pruned to eliminate duplicates Z: 13 31.385 2.006 1.021 0.943 1.000 1.000 CB 1.548 13 residues pruned to eliminate duplicates Z: 28 24.625 2.175 0.628 0.562 0.926 0.556 CB 1.361 28 residues pruned to eliminate duplicates Z: 9 17.945 1.992 0.584 0.906 1.000 0.750 CB 1.430 9 residues pruned to eliminate duplicates Z: 14 11.023 1.932 0.260 0.808 0.846 0.692 CA 1.134 14 residues pruned to eliminate duplicates Z: 39 21.626 2.052 0.384 0.429 0.895 0.500 CB 1.486 39 residues pruned to eliminate duplicates Z: 17 20.030 1.901 0.498 0.895 0.938 0.938 CB 1.344 17 residues pruned to eliminate duplicates Z: 12 21.302 2.126 0.573 0.863 1.000 0.909 CA 1.408 12 residues pruned to eliminate duplicates Z: 40 31.656 2.130 0.569 0.529 0.923 0.538 CA 1.597 40 residues pruned to eliminate duplicates Z: 25 28.293 2.098 0.424 0.845 1.000 0.833 CA 1.437 25 residues pruned to eliminate duplicates Z: 15 26.826 2.075 0.638 0.925 1.000 0.857 CB 1.480 15 residues pruned to eliminate duplicates Z: 23 22.761 1.926 0.437 0.763 0.955 0.682 CB 1.454 23 residues pruned to eliminate duplicates 6 0.942 1.122 0.563 0.623 0.800 0.600 O 0.268 ? Z: 15 18.684 1.951 0.646 0.796 0.857 0.571 CB 1.400 15 residues pruned to eliminate duplicates Z: 14 11.056 1.762 0.736 0.675 0.769 0.615 CB 1.109 14 residues pruned to eliminate duplicates Z: 8 6.639 1.746 0.498 0.428 0.857 0.571 CA 1.206 8 residues pruned to eliminate duplicates Z: 8 13.708 1.951 0.480 0.875 1.000 1.000 CA 1.305 8 residues pruned to eliminate duplicates Z: 9 9.127 1.816 0.847 0.562 0.750 0.625 CB 1.209 9 residues pruned to eliminate duplicates Z: 62 46.343 2.123 0.685 0.723 0.967 0.672 CB 1.402 62 residues pruned to eliminate duplicates Z: 22 14.801 1.951 0.485 0.652 0.905 0.667 CB 1.070 22 residues pruned to eliminate duplicates Z: 15 15.006 1.785 0.735 0.738 0.929 0.714 CB 1.127 15 residues pruned to eliminate duplicates Z: 17 20.734 1.992 0.336 0.866 1.000 0.688 CB 1.425 17 residues pruned to eliminate duplicates Z: 52 42.114 2.096 0.691 0.738 0.941 0.667 CB 1.428 52 residues pruned to eliminate duplicates Z: 13 8.037 1.839 0.771 0.492 0.750 0.583 CB 0.958 13 residues pruned to eliminate duplicates Z: 11 17.513 1.972 0.797 0.820 0.900 0.500 CB 1.316 11 residues pruned to eliminate duplicates Z: 12 15.273 1.977 0.176 0.871 1.000 0.909 CA 1.445 12 residues pruned to eliminate duplicates Z: 13 21.010 2.048 0.661 0.806 0.917 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 25 21.771 2.024 0.574 0.818 0.875 0.417 CB 1.209 25 residues pruned to eliminate duplicates Z: 51 39.314 2.088 0.727 0.617 0.960 0.560 CB 1.438 51 residues pruned to eliminate duplicates Z: 22 29.899 2.156 0.714 0.865 1.000 0.571 CB 1.294 22 residues pruned to eliminate duplicates Z: 71 45.544 2.107 0.614 0.713 0.971 0.700 CB 1.359 71 residues pruned to eliminate duplicates Z: 17 25.055 1.965 0.619 0.879 1.000 0.625 CB 1.428 17 residues pruned to eliminate duplicates Z: 12 16.205 1.925 0.423 0.891 1.000 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 6 6.423 1.781 0.426 0.790 0.800 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 21 20.709 2.100 0.543 0.728 0.950 0.850 CB 1.225 21 residues pruned to eliminate duplicates Z: 24 19.875 1.944 0.547 0.579 0.957 0.522 CB 1.335 24 residues pruned to eliminate duplicates Z: 15 14.370 1.977 0.107 0.888 0.857 0.714 CA 1.474 15 residues pruned to eliminate duplicates Z: 18 18.754 1.991 0.620 0.590 0.941 0.647 CB 1.374 18 residues pruned to eliminate duplicates Z: 24 17.298 1.908 0.332 0.648 0.913 0.696 CA 1.355 24 residues pruned to eliminate duplicates Z: 23 24.168 2.035 0.556 0.618 1.000 0.727 CB 1.455 23 residues pruned to eliminate duplicates Z: 17 23.493 1.975 0.579 0.823 1.000 0.562 CB 1.424 17 residues pruned to eliminate duplicates Z: 10 15.753 1.745 0.688 0.884 1.000 1.000 CB 1.288 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 88 46.845 2.117 0.661 0.607 0.931 0.552 CB 1.386 88 residues pruned to eliminate duplicates Z: 50 37.407 2.180 0.529 0.718 0.939 0.633 CB 1.402 50 residues pruned to eliminate duplicates Z: 59 46.854 2.155 0.714 0.746 0.931 0.621 CB 1.436 59 residues pruned to eliminate duplicates Z: 61 49.287 2.156 0.715 0.747 0.950 0.700 CB 1.452 61 residues pruned to eliminate duplicates Z: 107 52.105 2.122 0.686 0.628 0.896 0.547 CB 1.400 107 residues pruned to eliminate duplicates Z: 61 40.059 2.115 0.601 0.715 0.917 0.583 CB 1.372 61 residues pruned to eliminate duplicates Z: 59 38.112 2.139 0.633 0.726 0.879 0.621 CB 1.329 59 residues pruned to eliminate duplicates Z: 90 45.075 2.143 0.567 0.654 0.910 0.551 CB 1.355 90 residues pruned to eliminate duplicates Z: 49 35.075 2.101 0.703 0.688 0.917 0.583 CB 1.300 49 residues pruned to eliminate duplicates Z: 45 29.256 2.097 0.634 0.558 0.909 0.455 CB 1.339 45 residues pruned to eliminate duplicates Z: 14 17.238 1.993 0.955 0.724 0.923 0.615 CB 1.086 14 residues pruned to eliminate duplicates Z: 84 43.181 2.118 0.638 0.598 0.928 0.614 CB 1.340 84 residues pruned to eliminate duplicates Z: 98 51.405 2.157 0.662 0.632 0.897 0.608 CB 1.433 98 residues pruned to eliminate duplicates Z: 98 53.270 2.163 0.619 0.639 0.948 0.660 CB 1.430 98 residues pruned to eliminate duplicates Z: 76 40.314 2.111 0.606 0.628 0.920 0.653 CB 1.324 76 residues pruned to eliminate duplicates Z: 52 27.888 2.100 0.489 0.540 0.882 0.510 CB 1.361 52 residues pruned to eliminate duplicates Z: 98 52.294 2.147 0.638 0.627 0.928 0.619 CB 1.444 98 residues pruned to eliminate duplicates Z: 101 49.392 2.132 0.604 0.626 0.910 0.590 CB 1.410 101 residues pruned to eliminate duplicates Z: 90 47.651 2.151 0.542 0.608 0.955 0.674 CB 1.440 90 residues pruned to eliminate duplicates Z: 97 48.555 2.095 0.616 0.619 0.958 0.583 CB 1.366 97 residues pruned to eliminate duplicates Z: 99 48.114 2.131 0.699 0.614 0.888 0.541 CB 1.358 99 residues pruned to eliminate duplicates Z: 31 20.933 2.001 0.485 0.442 0.967 0.500 CB 1.412 31 residues pruned to eliminate duplicates Z: 104 48.721 2.110 0.510 0.639 0.932 0.621 CB 1.420 104 residues pruned to eliminate duplicates Z: 99 43.821 2.064 0.600 0.566 0.898 0.510 CB 1.401 99 residues pruned to eliminate duplicates Z: 118 57.691 2.124 0.670 0.654 0.915 0.590 CB 1.425 118 residues pruned to eliminate duplicates Z: 62 39.626 2.121 0.688 0.566 0.902 0.639 CB 1.474 62 residues pruned to eliminate duplicates Z: 32 23.333 2.102 0.544 0.515 0.871 0.581 CB 1.460 32 residues pruned to eliminate duplicates Z: 33 29.581 2.158 0.671 0.533 0.938 0.469 CB 1.498 33 residues pruned to eliminate duplicates Z: 57 30.767 2.107 0.494 0.540 0.875 0.571 CB 1.436 57 residues pruned to eliminate duplicates Z: 115 55.765 2.136 0.577 0.678 0.930 0.632 CB 1.415 115 residues pruned to eliminate duplicates Z: 88 45.934 2.133 0.576 0.620 0.931 0.678 CB 1.405 88 residues pruned to eliminate duplicates Z: 79 49.799 2.184 0.580 0.648 0.974 0.705 CB 1.460 79 residues pruned to eliminate duplicates Z: 101 51.844 2.130 0.653 0.625 0.910 0.650 CB 1.438 101 residues pruned to eliminate duplicates Z: 100 55.433 2.150 0.646 0.649 0.939 0.687 CB 1.459 100 residues pruned to eliminate duplicates Z: 108 47.717 2.125 0.522 0.622 0.897 0.636 CB 1.417 108 residues pruned to eliminate duplicates Z: 102 50.249 2.127 0.663 0.626 0.891 0.673 CB 1.408 102 residues pruned to eliminate duplicates Z: 108 52.490 2.104 0.645 0.602 0.935 0.570 CB 1.424 108 residues pruned to eliminate duplicates Z: 94 46.935 2.108 0.607 0.658 0.925 0.645 CB 1.342 94 residues pruned to eliminate duplicates Z: 29 22.929 2.159 0.501 0.550 0.821 0.679 CB 1.550 29 residues pruned to eliminate duplicates Z: 98 51.103 2.168 0.607 0.659 0.897 0.619 CB 1.433 98 residues pruned to eliminate duplicates Z: 100 54.586 2.149 0.589 0.645 0.960 0.657 CB 1.461 101 residues pruned to eliminate duplicates Z: 6 12.469 2.166 0.527 0.489 1.000 0.800 CA 1.705 6 residues pruned to eliminate duplicates Z: 92 47.727 2.149 0.584 0.619 0.923 0.604 CB 1.423 92 residues pruned to eliminate duplicates Z: 18 12.902 1.935 0.611 0.401 0.824 0.353 CA 1.353 18 residues pruned to eliminate duplicates Z: 57 32.394 2.103 0.530 0.562 0.929 0.571 CB 1.363 57 residues pruned to eliminate duplicates Z: 16 12.664 2.051 0.804 0.403 0.667 0.400 CB 1.468 16 residues pruned to eliminate duplicates Z: 61 32.836 2.080 0.587 0.549 0.917 0.500 CB 1.336 61 residues pruned to eliminate duplicates Z: 53 32.783 2.122 0.537 0.575 0.904 0.673 CB 1.435 53 residues pruned to eliminate duplicates Z: 124 49.144 2.077 0.469 0.652 0.919 0.626 CB 1.372 130 residues pruned to eliminate duplicates Z: 6 6.046 1.778 0.734 0.292 0.800 0.600 N 1.384 6 residues pruned to eliminate duplicates Z: 7 5.933 2.047 0.347 0.386 0.667 0.167 CB 1.488 7 residues pruned to eliminate duplicates Z: 64 34.962 2.100 0.580 0.592 0.873 0.540 CB 1.393 64 residues pruned to eliminate duplicates Z: 103 46.149 2.124 0.619 0.593 0.902 0.480 CB 1.348 103 residues pruned to eliminate duplicates Z: 15 17.952 2.066 0.544 0.775 0.857 0.500 CB 1.376 15 residues pruned to eliminate duplicates Z: 14 20.842 2.101 0.660 0.780 1.000 0.308 CB 1.295 14 residues pruned to eliminate duplicates Z: 24 19.042 2.062 0.527 0.592 0.870 0.478 CA 1.328 24 residues pruned to eliminate duplicates Z: 13 25.966 2.133 1.103 0.814 0.917 0.417 CB 1.388 15 residues pruned to eliminate duplicates Z: 13 23.781 2.147 0.864 0.851 0.917 0.583 CB 1.385 13 residues pruned to eliminate duplicates Z: 58 44.135 2.147 0.765 0.681 0.912 0.632 CB 1.431 57 residues pruned to eliminate duplicates Z: 14 20.489 2.028 0.989 0.857 0.923 0.615 CB 1.125 14 residues pruned to eliminate duplicates Z: 58 39.243 2.123 0.668 0.632 0.930 0.596 CB 1.394 58 residues pruned to eliminate duplicates Z: 59 41.367 2.122 0.764 0.680 0.897 0.638 CB 1.372 59 residues pruned to eliminate duplicates Z: 98 50.837 2.143 0.679 0.600 0.918 0.536 CB 1.420 98 residues pruned to eliminate duplicates Z: 23 22.765 2.062 0.660 0.636 0.909 0.409 CB 1.373 23 residues pruned to eliminate duplicates Z: 48 34.324 2.152 0.648 0.648 0.894 0.553 CB 1.376 48 residues pruned to eliminate duplicates Z: 21 23.362 2.119 0.632 0.661 0.950 0.600 CB 1.370 21 residues pruned to eliminate duplicates Z: 92 46.794 2.125 0.654 0.611 0.912 0.549 CB 1.377 91 residues pruned to eliminate duplicates Z: 26 31.178 2.161 0.562 0.796 0.960 0.720 CB 1.485 26 residues pruned to eliminate duplicates Z: 44 34.914 2.143 0.666 0.671 0.907 0.535 CB 1.404 44 residues pruned to eliminate duplicates Z: 45 35.186 2.160 0.739 0.656 0.841 0.614 CB 1.452 45 residues pruned to eliminate duplicates Z: 59 39.149 2.117 0.656 0.658 0.879 0.552 CB 1.440 59 residues pruned to eliminate duplicates Z: 59 41.264 2.091 0.691 0.683 0.948 0.672 CB 1.365 59 residues pruned to eliminate duplicates Z: 52 38.991 2.142 0.652 0.703 0.941 0.706 CB 1.363 52 residues pruned to eliminate duplicates Z: 36 33.377 2.190 0.575 0.694 0.943 0.800 CB 1.453 36 residues pruned to eliminate duplicates Z: 50 42.672 2.212 0.694 0.699 0.939 0.673 CB 1.445 50 residues pruned to eliminate duplicates Z: 92 53.000 2.176 0.635 0.642 0.934 0.626 CB 1.464 92 residues pruned to eliminate duplicates Z: 47 36.343 2.156 0.526 0.691 0.978 0.652 CB 1.398 47 residues pruned to eliminate duplicates Z: 50 38.970 2.196 0.766 0.688 0.878 0.592 CB 1.377 50 residues pruned to eliminate duplicates Z: 86 50.204 2.128 0.646 0.675 0.953 0.647 CB 1.388 86 residues pruned to eliminate duplicates Z: 62 49.081 2.157 0.759 0.688 0.934 0.623 CB 1.492 59 residues pruned to eliminate duplicates Z: 22 30.958 2.206 0.688 0.836 0.952 0.667 CB 1.425 22 residues pruned to eliminate duplicates Z: 99 50.071 2.151 0.634 0.634 0.898 0.612 CB 1.414 99 residues pruned to eliminate duplicates Z: 98 50.137 2.155 0.667 0.638 0.887 0.577 CB 1.404 98 residues pruned to eliminate duplicates Z: 67 39.286 2.103 0.576 0.605 0.955 0.636 CB 1.383 67 residues pruned to eliminate duplicates Z: 88 40.534 2.126 0.580 0.588 0.885 0.563 CB 1.344 88 residues pruned to eliminate duplicates Z: 52 39.897 2.182 0.646 0.678 0.941 0.706 CB 1.402 52 residues pruned to eliminate duplicates Z: 54 37.820 2.147 0.671 0.651 0.906 0.547 CB 1.390 54 residues pruned to eliminate duplicates Z: 99 47.960 2.135 0.672 0.601 0.888 0.459 CB 1.388 99 residues pruned to eliminate duplicates Z: 17 27.579 2.166 0.655 0.877 0.938 0.812 CB 1.490 17 residues pruned to eliminate duplicates Z: 85 39.376 2.084 0.568 0.574 0.869 0.560 CB 1.408 85 residues pruned to eliminate duplicates Z: 58 43.548 2.161 0.665 0.735 0.912 0.596 CB 1.422 58 residues pruned to eliminate duplicates Z: 58 46.323 2.173 0.650 0.714 0.965 0.702 CB 1.461 58 residues pruned to eliminate duplicates Z: 99 56.384 2.165 0.709 0.644 0.939 0.551 CB 1.434 99 residues pruned to eliminate duplicates Z: 45 40.473 2.190 0.675 0.691 0.955 0.682 CB 1.463 45 residues pruned to eliminate duplicates Z: 47 42.456 2.131 0.715 0.701 1.000 0.674 CB 1.426 47 residues pruned to eliminate duplicates Z: 13 9.010 2.077 0.191 0.478 0.750 0.500 CB 1.433 13 residues pruned to eliminate duplicates Z: 17 8.825 1.911 0.339 0.346 0.812 0.375 CB 1.255 17 residues pruned to eliminate duplicates Z: 39 26.101 2.153 0.528 0.502 0.868 0.605 CB 1.478 39 residues pruned to eliminate duplicates Z: 25 21.468 2.025 0.419 0.682 0.917 0.500 CB 1.408 25 residues pruned to eliminate duplicates Z: 25 23.137 2.040 0.395 0.696 0.958 0.583 CA 1.448 25 residues pruned to eliminate duplicates Z: 18 21.056 2.000 0.407 0.819 0.941 0.471 CB 1.461 Z: 18 24.661 1.968 0.555 0.880 1.000 0.529 CB 1.416 18 residues pruned to eliminate duplicates Z: 17 19.613 1.942 0.585 0.861 0.812 0.438 CB 1.440 17 residues pruned to eliminate duplicates Z: 10 16.768 1.977 0.496 0.881 0.889 0.333 CB 1.540 10 residues pruned to eliminate duplicates Z: 23 20.082 2.039 0.466 0.681 0.864 0.409 CB 1.405 41 residues pruned to eliminate duplicates Z: 50 32.780 2.099 0.584 0.589 0.898 0.510 CB 1.441 50 residues pruned to eliminate duplicates Z: 9 6.888 1.620 0.629 0.632 0.750 0.125 CA 1.087 Z: 7 7.496 1.999 0.280 0.613 0.833 0.500 CA 1.289 7 residues pruned to eliminate duplicates Z: 41 35.331 2.230 0.521 0.556 0.950 0.675 CB 1.641 41 residues pruned to eliminate duplicates Z: 29 31.880 2.212 0.611 0.559 0.964 0.571 CA 1.655 29 residues pruned to eliminate duplicates Z: 8 9.173 1.897 0.598 0.409 1.000 0.714 CA 1.258 8 residues pruned to eliminate duplicates Z: 45 35.698 2.161 0.617 0.533 0.932 0.523 CA 1.601 45 residues pruned to eliminate duplicates Z: 46 30.717 2.113 0.440 0.520 0.933 0.578 CB 1.581 46 residues pruned to eliminate duplicates Z: 45 31.384 2.144 0.492 0.554 0.909 0.545 CA 1.544 45 residues pruned to eliminate duplicates Z: 43 31.379 2.204 0.474 0.525 0.881 0.548 CA 1.650 43 residues pruned to eliminate duplicates Z: 65 36.587 2.100 0.584 0.510 0.906 0.516 CB 1.502 65 residues pruned to eliminate duplicates Z: 63 34.188 2.112 0.505 0.503 0.919 0.581 CB 1.481 63 residues pruned to eliminate duplicates Z: 62 40.619 2.156 0.597 0.532 0.934 0.607 CB 1.568 62 residues pruned to eliminate duplicates Z: 33 26.312 2.097 0.576 0.489 0.938 0.406 CB 1.517 33 residues pruned to eliminate duplicates Z: 64 34.029 2.095 0.483 0.492 0.905 0.508 CB 1.537 64 residues pruned to eliminate duplicates Z: 63 38.526 2.144 0.510 0.532 0.935 0.613 CB 1.566 63 residues pruned to eliminate duplicates Z: 48 29.658 2.126 0.532 0.481 0.894 0.574 CB 1.515 48 residues pruned to eliminate duplicates Z: 47 34.415 2.150 0.636 0.499 0.913 0.478 CB 1.581 47 residues pruned to eliminate duplicates Z: 62 37.276 2.146 0.492 0.485 0.967 0.541 CB 1.565 62 residues pruned to eliminate duplicates Z: 11 23.704 2.225 0.816 0.835 0.900 0.600 CB 1.544 11 residues pruned to eliminate duplicates Z: 65 36.372 2.086 0.511 0.525 0.953 0.547 CB 1.476 65 residues pruned to eliminate duplicates Z: 65 36.018 2.109 0.552 0.502 0.906 0.531 CB 1.515 65 residues pruned to eliminate duplicates Z: 44 31.869 2.142 0.620 0.497 0.907 0.488 CA 1.549 44 residues pruned to eliminate duplicates Z: 45 35.701 2.155 0.615 0.558 0.909 0.591 CA 1.608 45 residues pruned to eliminate duplicates Z: 50 31.851 2.115 0.563 0.496 0.898 0.490 CB 1.539 50 residues pruned to eliminate duplicates Z: 45 35.684 2.169 0.653 0.532 0.909 0.545 CB 1.599 45 residues pruned to eliminate duplicates Z: 41 40.678 2.220 0.690 0.605 0.950 0.650 CB 1.633 41 residues pruned to eliminate duplicates Z: 54 32.947 2.093 0.471 0.517 0.943 0.566 CB 1.533 54 residues pruned to eliminate duplicates Z: 41 38.414 2.217 0.619 0.585 0.950 0.675 CB 1.642 41 residues pruned to eliminate duplicates Z: 46 34.978 2.186 0.535 0.553 0.933 0.600 CA 1.580 46 residues pruned to eliminate duplicates Z: 32 16.582 2.019 0.455 0.407 0.806 0.613 CB 1.386 32 residues pruned to eliminate duplicates Z: 43 37.668 2.215 0.653 0.583 0.905 0.619 CA 1.620 43 residues pruned to eliminate duplicates Z: 45 35.585 2.179 0.627 0.554 0.909 0.568 CB 1.578 45 residues pruned to eliminate duplicates Z: 52 33.286 2.128 0.483 0.530 0.941 0.588 CB 1.523 52 residues pruned to eliminate duplicates Z: 45 34.507 2.156 0.610 0.552 0.886 0.523 CA 1.606 45 residues pruned to eliminate duplicates Z: 43 30.450 2.176 0.454 0.535 0.905 0.619 CA 1.585 43 residues pruned to eliminate duplicates Z: 64 33.915 2.108 0.474 0.483 0.921 0.571 CB 1.520 64 residues pruned to eliminate duplicates Z: 27 15.636 2.032 0.510 0.391 0.769 0.462 CB 1.457 27 residues pruned to eliminate duplicates Z: 64 39.318 2.085 0.592 0.550 0.921 0.603 CB 1.543 63 residues pruned to eliminate duplicates Z: 9 12.070 1.950 0.262 0.834 1.000 1.000 CA 1.300 9 residues pruned to eliminate duplicates Z: 65 40.819 2.089 0.660 0.543 0.938 0.609 CB 1.504 66 residues pruned to eliminate duplicates Z: 9 15.530 1.938 0.569 0.830 1.000 0.750 CA 1.358 9 residues pruned to eliminate duplicates Z: 62 42.968 2.156 0.580 0.557 0.951 0.574 CB 1.607 62 residues pruned to eliminate duplicates Z: 49 24.981 1.996 0.515 0.481 0.854 0.542 CB 1.423 49 residues pruned to eliminate duplicates Z: 63 40.379 2.087 0.577 0.561 0.952 0.516 CB 1.543 63 residues pruned to eliminate duplicates Z: 20 18.005 1.941 0.495 0.530 1.000 0.632 CB 1.382 20 residues pruned to eliminate duplicates Z: 7 6.246 2.033 0.314 0.353 0.833 0.500 CA 1.342 7 residues pruned to eliminate duplicates Z: 62 39.552 2.132 0.590 0.533 0.934 0.607 CB 1.548 62 residues pruned to eliminate duplicates Z: 20 16.443 1.973 0.594 0.489 0.895 0.421 CB 1.355 20 residues pruned to eliminate duplicates Z: 65 42.498 2.101 0.646 0.539 0.953 0.578 CB 1.551 65 residues pruned to eliminate duplicates Z: 60 42.203 2.153 0.629 0.555 0.949 0.610 CB 1.564 60 residues pruned to eliminate duplicates Z: 63 42.118 2.118 0.610 0.572 0.935 0.661 CB 1.565 63 residues pruned to eliminate duplicates Z: 39 22.910 1.980 0.465 0.519 0.868 0.526 CB 1.447 39 residues pruned to eliminate duplicates Z: 65 38.057 2.091 0.623 0.533 0.922 0.562 CB 1.473 65 residues pruned to eliminate duplicates Z: 64 42.249 2.104 0.636 0.557 0.937 0.603 CB 1.563 64 residues pruned to eliminate duplicates Z: 21 16.894 1.888 0.482 0.501 1.000 0.450 CB 1.348 20 residues pruned to eliminate duplicates Z: 11 11.680 1.721 0.697 0.765 1.000 0.400 CB 1.000 13 residues pruned to eliminate duplicates Z: 10 17.979 1.832 0.575 0.881 1.000 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 27 24.422 1.962 0.449 0.736 0.962 0.577 CB 1.418 Z: 7 7.707 1.785 0.976 0.317 0.833 0.333 CA 1.310 7 residues pruned to eliminate duplicates Z: 23 24.102 2.053 0.366 0.776 0.909 0.727 CB 1.580 23 residues pruned to eliminate duplicates Z: 26 29.220 2.035 0.595 0.704 0.960 0.520 CB 1.558 27 residues pruned to eliminate duplicates Z: 19 19.270 1.940 0.292 0.849 0.944 0.667 CA 1.422 19 residues pruned to eliminate duplicates Z: 27 23.978 1.987 0.355 0.687 1.000 0.731 CB 1.471 27 residues pruned to eliminate duplicates Z: 28 20.062 1.964 0.424 0.588 0.889 0.444 CB 1.427 28 residues pruned to eliminate duplicates Z: 24 23.252 2.026 0.487 0.685 0.870 0.565 CB 1.561 24 residues pruned to eliminate duplicates Z: 26 19.794 1.943 0.395 0.630 0.920 0.480 CA 1.405 26 residues pruned to eliminate duplicates Z: 24 22.877 2.022 0.411 0.687 0.913 0.565 CB 1.543 24 residues pruned to eliminate duplicates Z: 31 21.278 1.902 0.499 0.601 0.867 0.533 CB 1.427 31 residues pruned to eliminate duplicates Z: 24 25.903 2.039 0.375 0.735 1.000 0.609 CB 1.561 24 residues pruned to eliminate duplicates Z: 26 25.922 2.026 0.457 0.736 0.920 0.760 CB 1.544 26 residues pruned to eliminate duplicates Z: 26 24.328 1.981 0.600 0.688 0.920 0.560 CB 1.405 26 residues pruned to eliminate duplicates Z: 24 23.375 2.027 0.467 0.704 0.870 0.565 CA 1.565 24 residues pruned to eliminate duplicates Z: 25 24.211 1.972 0.518 0.699 1.000 0.500 CB 1.377 25 residues pruned to eliminate duplicates Z: 25 22.763 1.992 0.534 0.703 0.958 0.708 CB 1.318 25 residues pruned to eliminate duplicates Z: 22 25.586 2.031 0.496 0.736 0.952 0.571 CB 1.560 23 residues pruned to eliminate duplicates Z: 17 25.474 1.965 0.695 0.885 1.000 0.750 CB 1.380 16 residues pruned to eliminate duplicates Z: 16 24.074 1.951 0.703 0.887 1.000 0.733 CB 1.348 16 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 99 B: 9 C: 62 D: 26 CC for partial structure against native data = 37.39 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.383, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.433, Connect. = 0.712 for dens.mod. cycle 2 = 0.301, Contrast = 0.520, Connect. = 0.750 for dens.mod. cycle 3 = 0.301, Contrast = 0.520, Connect. = 0.749 for dens.mod. cycle 4 = 0.301, Contrast = 0.528, Connect. = 0.752 for dens.mod. cycle 5 = 0.301, Contrast = 0.530, Connect. = 0.752 for dens.mod. cycle 6 = 0.301, Contrast = 0.535, Connect. = 0.754 for dens.mod. cycle 7 = 0.301, Contrast = 0.538, Connect. = 0.755 for dens.mod. cycle 8 = 0.301, Contrast = 0.540, Connect. = 0.756 for dens.mod. cycle 9 = 0.301, Contrast = 0.542, Connect. = 0.756 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.00 - 3.15 - 2.74 - 2.48 - 2.30 - 2.16 - 2.05 - 1.96 - 1.88 - 1.81 0.678 0.687 0.684 0.686 0.628 0.587 0.552 0.536 0.461 0.430 0.831 0.857 0.873 0.847 0.776 0.710 0.683 0.670 0.574 0.512 N 2117 2104 2146 2145 2110 2139 2114 2105 2160 1924 Estimated mean FOM = 0.594 Pseudo-free CC = 62.17 % Best trace (cycle 2 with CC 38.98%) was saved as ./2hcf-1.8-parrot-noncs/2hcf-1.8-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.9 - FFTs and peak-searches 4.7 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 675.6 - Tripeptide search 5394.0 - Chain tracing 0.0 - NCS analysis 8.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:56:21 Total time: 6084.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 101.97 Used memory is bytes: 15239176