++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:25:47 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: ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.ins Phases from ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phi Native data from ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.hkl Listing output to ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.lst Phases output to ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phs Poly-Ala trace output to ./2p1a-2.1-parrot-noncs/2p1a-2.1-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 18405 Reflections read from file ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.phi 18405 Reflections read from file ./2p1a-2.1-parrot-noncs/2p1a-2.1-parrot-noncs.hkl 18405 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000949h^2 -0.000608k^2 +0.001219l^2 +0.000000kl +0.000000hl +0.000000hk 123 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 64 x 128 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.606 ** -f missing ?? ** = 0.243, Contrast = 0.046, Connect. = 0.505 for dens.mod. cycle 1 = 0.250, Contrast = 0.142, Connect. = 0.526 for dens.mod. cycle 2 = 0.256, Contrast = 0.301, Connect. = 0.638 for dens.mod. cycle 3 = 0.263, Contrast = 0.397, Connect. = 0.688 for dens.mod. cycle 4 = 0.272, Contrast = 0.446, Connect. = 0.709 for dens.mod. cycle 5 = 0.282, Contrast = 0.483, Connect. = 0.722 for dens.mod. cycle 6 = 0.299, Contrast = 0.514, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.529, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1100 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.671 1.826 0.131 0.864 1.000 0.800 N 1.217 B: 17 24.574 1.994 0.738 0.851 1.000 0.688 CB 1.312 C: 7 12.860 1.989 0.675 0.731 0.833 0.667 CA 1.536 7 residues pruned to eliminate duplicates D: 19 20.843 1.818 1.106 0.838 0.944 0.444 CB 1.015 19 residues pruned to eliminate duplicates E: 16 14.044 1.839 0.395 0.903 0.933 0.733 CB 1.079 F: 11 16.021 1.819 0.546 0.844 0.900 0.800 CA 1.490 G: 19 23.880 1.897 1.157 0.895 0.944 0.611 CB 1.044 17 residues pruned to eliminate duplicates H: 21 18.555 1.724 0.500 0.870 0.950 0.700 CB 1.233 11 residues pruned to eliminate duplicates I: 19 22.227 1.860 1.023 0.885 0.944 0.722 CB 1.065 19 residues pruned to eliminate duplicates J: 8 6.449 1.532 0.527 0.872 1.000 0.571 CB 0.760 6 residues pruned to eliminate duplicates K: 6 8.631 1.807 0.299 0.831 1.000 1.000 N 1.235 7 residues pruned to eliminate duplicates L: 18 18.901 1.784 0.684 0.819 0.882 0.529 CB 1.311 17 residues pruned to eliminate duplicates M: 14 11.070 1.694 0.746 0.827 0.846 0.615 CB 0.925 14 residues pruned to eliminate duplicates N: 17 11.322 1.679 0.246 0.751 0.938 0.750 CB 1.154 17 residues pruned to eliminate duplicates O: 25 22.823 1.740 0.685 0.858 0.958 0.708 CB 1.221 16 residues pruned to eliminate duplicates P: 6 11.475 1.837 0.447 0.874 1.000 0.800 CA 1.405 Q: 12 11.880 1.542 0.386 0.829 1.000 0.727 CA 1.261 R: 19 16.629 1.683 0.823 0.911 0.889 0.722 CB 1.019 S: 13 9.938 1.678 0.510 0.903 1.000 0.833 CB 0.807 T: 13 16.388 1.835 0.792 0.871 0.917 0.917 CB 1.145 14 residues pruned to eliminate duplicates U: 9 10.870 1.635 0.287 0.835 1.000 0.750 CA 1.368 9 residues pruned to eliminate duplicates V: 18 29.666 1.907 0.753 0.922 1.000 0.941 CB 1.513 18 residues pruned to eliminate duplicates W: 21 20.516 1.754 0.863 0.909 0.950 0.800 CB 1.049 22 residues pruned to eliminate duplicates X: 19 16.818 1.690 0.780 0.898 0.889 0.611 CB 1.061 10 residues pruned to eliminate duplicates Y: 22 17.143 1.786 0.413 0.875 0.952 0.857 CB 1.132 20 residues pruned to eliminate duplicates Z: 11 14.877 1.783 0.497 0.833 0.900 0.600 CB 1.469 11 residues pruned to eliminate duplicates Z: 12 13.595 1.695 0.802 0.878 0.909 0.818 CB 1.071 13 residues pruned to eliminate duplicates Z: 21 15.002 1.694 0.841 0.855 0.900 0.550 CB 0.882 Z: 15 21.694 1.860 1.195 0.796 0.857 0.429 CB 1.279 15 residues pruned to eliminate duplicates Z: 18 17.342 1.618 0.907 0.878 0.941 0.588 CB 1.051 18 residues pruned to eliminate duplicates Z: 18 15.061 1.686 0.666 0.845 1.000 0.824 CB 0.967 19 residues pruned to eliminate duplicates Z: 20 25.756 1.860 0.775 0.877 1.000 0.684 CB 1.299 20 residues pruned to eliminate duplicates Z: 8 11.044 1.712 0.731 0.781 0.857 0.714 CB 1.283 8 residues pruned to eliminate duplicates Z: 18 11.901 1.608 0.511 0.889 1.000 0.588 CB 0.855 12 residues pruned to eliminate duplicates Z: 17 13.472 1.718 0.610 0.834 1.000 0.500 CB 0.913 17 residues pruned to eliminate duplicates Z: 19 17.851 1.676 0.824 0.857 1.000 0.722 CB 1.015 19 residues pruned to eliminate duplicates Z: 20 9.781 1.565 0.622 0.801 0.842 0.632 CB 0.807 20 residues pruned to eliminate duplicates Z: 18 28.477 1.971 0.787 0.893 1.000 0.765 CB 1.407 18 residues pruned to eliminate duplicates Z: 8 5.678 1.668 0.219 0.726 0.714 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 20 11.183 1.566 0.428 0.792 0.947 0.684 CB 0.937 Z: 17 14.251 1.701 0.441 0.871 0.938 0.875 CB 1.131 16 residues pruned to eliminate duplicates Z: 18 10.725 1.552 0.513 0.834 1.000 0.824 CB 0.830 18 residues pruned to eliminate duplicates Z: 19 15.514 1.685 0.715 0.850 0.944 0.611 CB 0.992 19 residues pruned to eliminate duplicates Z: 10 12.004 1.658 0.966 0.800 1.000 0.667 CB 0.945 10 residues pruned to eliminate duplicates Z: 11 15.812 1.756 0.665 0.777 0.900 0.400 CA 1.488 11 residues pruned to eliminate duplicates Z: 7 11.265 1.541 0.969 0.815 1.000 0.667 N 1.153 Z: 12 10.166 1.506 0.649 0.888 1.000 0.909 CB 0.890 12 residues pruned to eliminate duplicates Z: 20 16.733 1.700 0.795 0.886 0.842 0.632 CB 1.078 20 residues pruned to eliminate duplicates Z: 9 8.131 1.698 0.632 0.806 1.000 0.625 CB 0.795 9 residues pruned to eliminate duplicates Z: 21 16.588 1.584 0.715 0.894 0.950 0.750 CB 1.031 17 residues pruned to eliminate duplicates Z: 13 19.504 1.874 0.661 0.881 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 14 9.250 1.490 0.598 0.755 0.846 0.462 CB 1.015 13 residues pruned to eliminate duplicates Z: 8 7.847 1.426 0.550 0.799 0.857 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 3.952 1.588 1.000 0.873 1.000 0.667 CB 0.370 Z: 6 6.261 1.743 0.280 0.588 0.800 0.600 CB 1.441 6 residues pruned to eliminate duplicates Z: 15 13.246 1.703 0.451 0.900 0.929 0.929 CB 1.102 15 residues pruned to eliminate duplicates Z: 6 5.050 1.442 0.249 0.874 1.000 1.000 CB 0.913 6 residues pruned to eliminate duplicates Z: 13 14.033 1.675 0.942 0.772 0.917 0.500 CB 1.068 13 residues pruned to eliminate duplicates Z: 9 7.443 1.611 0.398 0.718 0.875 0.750 CB 1.096 6 residues pruned to eliminate duplicates Z: 18 13.992 1.675 0.633 0.841 0.941 0.588 CB 0.983 18 residues pruned to eliminate duplicates Z: 16 19.356 1.690 0.830 0.903 1.000 0.600 CB 1.152 15 residues pruned to eliminate duplicates Z: 20 17.213 1.660 0.839 0.860 1.000 0.789 CB 0.951 20 residues pruned to eliminate duplicates Z: 12 11.598 1.771 0.670 0.760 0.909 0.455 CB 1.033 12 residues pruned to eliminate duplicates Z: 17 12.996 1.678 0.531 0.769 0.938 0.625 CB 1.063 17 residues pruned to eliminate duplicates Z: 7 3.267 1.357 0.370 0.818 1.000 0.833 CB 0.544 6 residues pruned to eliminate duplicates Z: 6 6.371 1.696 0.334 0.806 1.000 0.600 N 0.964 6 residues pruned to eliminate duplicates Z: 16 20.079 1.819 1.099 0.897 0.933 0.867 CB 1.041 16 residues pruned to eliminate duplicates Z: 15 16.119 1.652 0.849 0.917 1.000 0.714 CB 0.996 20 residues pruned to eliminate duplicates Z: 9 8.295 1.751 0.077 0.898 1.000 0.875 CB 1.113 8 residues pruned to eliminate duplicates Z: 19 19.408 1.693 0.641 0.933 1.000 0.889 CB 1.148 23 residues pruned to eliminate duplicates Z: 31 29.987 1.832 0.978 0.742 0.967 0.733 CB 1.259 24 residues pruned to eliminate duplicates Z: 19 23.770 1.733 0.954 0.900 1.000 0.611 CB 1.182 19 residues pruned to eliminate duplicates Z: 9 12.727 1.694 0.788 0.866 1.000 0.875 CB 1.087 9 residues pruned to eliminate duplicates Z: 15 19.668 1.610 1.158 0.913 1.000 0.643 CB 1.071 16 residues pruned to eliminate duplicates Z: 20 14.436 1.607 0.623 0.867 0.842 0.579 CB 1.103 20 residues pruned to eliminate duplicates Z: 10 9.314 1.668 0.537 0.804 0.889 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 8 8.948 1.465 0.780 0.864 0.857 0.857 N 1.109 Z: 8 5.844 1.482 0.314 0.831 1.000 0.857 CB 0.852 Z: 8 4.970 1.273 0.938 0.758 0.857 0.714 CB 0.706 7 residues pruned to eliminate duplicates Z: 9 7.802 1.535 0.697 0.798 0.750 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 9 11.998 1.679 0.470 0.827 1.000 0.750 CA 1.295 9 residues pruned to eliminate duplicates Z: 8 4.762 1.459 0.655 0.386 0.714 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 7 3.654 1.511 0.203 0.465 0.667 0.500 CB 1.276 Z: 7 2.248 1.473 -0.057 0.415 0.833 0.667 CB 0.867 Z: 19 11.475 1.590 0.512 0.827 0.944 0.667 CB 0.898 19 residues pruned to eliminate duplicates Z: 6 7.332 1.591 0.534 0.842 0.800 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 17 15.610 1.764 0.900 0.833 1.000 0.625 CB 0.874 17 residues pruned to eliminate duplicates Z: 8 5.781 1.579 0.782 0.808 1.000 0.714 CB 0.594 8 residues pruned to eliminate duplicates Z: 17 9.952 1.622 0.911 0.916 0.875 0.688 CB 0.648 13 residues pruned to eliminate duplicates Z: 13 11.190 1.691 0.560 0.897 1.000 0.833 CB 0.877 13 residues pruned to eliminate duplicates Z: 6 3.588 1.352 0.496 0.461 0.800 0.600 CA 1.032 Z: 17 18.233 1.655 0.670 0.916 1.000 0.938 CB 1.164 17 residues pruned to eliminate duplicates Z: 15 15.907 1.599 0.722 0.865 1.000 0.786 CB 1.131 15 residues pruned to eliminate duplicates 8 1.631 1.320 0.709 0.312 0.714 0.571 CB 0.471 ? Z: 8 3.099 1.427 0.415 0.331 0.714 0.286 CB 0.978 Z: 11 5.156 1.660 0.021 0.849 0.900 0.500 CB 0.793 11 residues pruned to eliminate duplicates Z: 6 4.977 1.488 0.299 0.788 0.800 0.800 C 1.117 6 residues pruned to eliminate duplicates Z: 10 2.232 1.210 0.488 0.226 0.667 0.333 CB 0.853 Z: 6 2.516 1.676 -0.247 0.189 1.000 0.200 CB 1.293 Z: 11 10.939 1.604 0.656 0.828 1.000 0.700 CB 0.981 11 residues pruned to eliminate duplicates Z: 6 3.609 1.242 0.421 0.775 0.800 0.400 N 0.897 Z: 11 15.429 1.681 0.661 0.801 1.000 0.700 CA 1.343 11 residues pruned to eliminate duplicates Z: 9 7.891 1.568 0.607 0.780 0.875 0.625 CB 0.988 8 residues pruned to eliminate duplicates Z: 15 17.910 1.636 0.979 0.823 0.929 0.786 CB 1.204 15 residues pruned to eliminate duplicates Z: 20 16.203 1.547 0.716 0.906 0.895 0.842 CB 1.113 20 residues pruned to eliminate duplicates Z: 17 19.274 1.798 0.398 0.837 0.938 0.375 O 1.530 17 residues pruned to eliminate duplicates Z: 13 26.770 2.029 1.226 0.877 1.000 0.750 CB 1.243 13 residues pruned to eliminate duplicates Z: 6 2.486 1.704 0.145 0.458 1.000 0.800 CB 0.595 Z: 16 18.217 1.779 0.674 0.837 0.933 0.667 CB 1.265 16 residues pruned to eliminate duplicates Z: 6 2.901 1.300 0.511 0.289 1.000 0.600 CB 0.838 Z: 6 2.485 1.612 0.246 0.293 0.600 0.600 N 1.162 Z: 24 21.389 1.550 0.888 0.915 0.957 0.783 CB 1.126 23 residues pruned to eliminate duplicates Z: 7 8.896 1.775 0.681 0.764 0.833 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 7 6.752 1.384 0.797 0.867 0.833 0.667 CB 0.972 Z: 10 10.701 1.443 0.537 0.846 1.000 0.444 CB 1.195 10 residues pruned to eliminate duplicates Z: 7 5.807 1.393 0.985 0.860 1.000 0.833 CB 0.630 Z: 8 5.718 1.425 0.999 0.864 0.714 0.429 CB 0.779 8 residues pruned to eliminate duplicates Z: 11 4.180 1.357 0.074 0.526 0.900 0.600 CB 0.983 8 residues pruned to eliminate duplicates Z: 19 13.657 1.628 0.695 0.870 0.889 0.667 CB 0.958 19 residues pruned to eliminate duplicates Z: 13 10.388 1.600 0.515 0.836 0.833 0.500 CB 1.111 13 residues pruned to eliminate duplicates Z: 13 11.344 1.705 0.668 0.893 0.917 0.750 CB 0.902 13 residues pruned to eliminate duplicates Z: 7 3.648 1.214 0.344 0.550 0.833 0.500 CB 1.043 Z: 28 14.668 1.543 0.571 0.828 0.889 0.778 CB 0.986 28 residues pruned to eliminate duplicates Z: 15 5.515 1.575 0.562 0.387 0.857 0.357 CB 0.788 17 residues pruned to eliminate duplicates Z: 17 25.949 1.812 0.770 0.893 0.938 0.812 CB 1.548 17 residues pruned to eliminate duplicates 6 1.243 1.078 0.349 0.290 0.600 0.600 O 0.807 ? Z: 12 15.051 1.722 0.548 0.817 0.909 0.727 CA 1.422 12 residues pruned to eliminate duplicates Z: 8 9.108 1.421 0.754 0.847 1.000 0.857 CB 1.025 8 residues pruned to eliminate duplicates Z: 14 4.666 1.508 0.398 0.509 0.615 0.462 CB 0.989 14 residues pruned to eliminate duplicates 6 0.990 1.257 -0.157 0.100 0.800 0.400 CB 0.871 ? Z: 6 2.138 1.002 0.170 0.642 1.000 1.000 O 0.714 9 1.447 1.325 0.500 0.301 0.625 0.500 N 0.514 ? Z: 22 13.530 1.667 0.611 0.606 0.857 0.571 CB 1.160 21 residues pruned to eliminate duplicates Z: 13 14.022 1.587 0.721 0.896 1.000 0.833 CA 1.062 13 residues pruned to eliminate duplicates Z: 8 5.315 1.399 0.660 0.881 1.000 0.857 CB 0.626 8 residues pruned to eliminate duplicates Z: 7 2.647 1.451 0.324 0.359 0.667 0.667 CB 0.982 6 1.545 1.237 0.479 0.573 0.800 0.600 CB 0.440 ? Z: 11 6.495 1.502 0.688 0.397 0.700 0.400 CB 1.290 11 residues pruned to eliminate duplicates Z: 7 8.184 1.570 0.868 0.738 1.000 0.500 CB 0.920 7 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 14 B: 31 C: 24 D: 23 E: 29 F: 6 G: 21 H: 6 I: 22 J: 33 K: 13 CC for partial structure against native data = 31.10 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.431, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.621, Connect. = 0.756 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1110 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 24.135 1.954 0.706 0.730 0.840 0.640 CB 1.402 B: 21 35.854 2.012 0.800 0.928 1.000 0.800 CB 1.550 C: 18 16.158 1.852 0.338 0.867 0.824 0.647 CB 1.405 D: 15 14.648 1.990 0.366 0.838 0.857 0.714 CB 1.256 15 residues pruned to eliminate duplicates E: 19 24.794 1.877 0.641 0.928 1.000 0.500 CB 1.329 F: 18 25.633 2.003 0.862 0.917 0.824 0.588 CB 1.428 18 residues pruned to eliminate duplicates G: 20 33.269 2.046 0.692 0.922 1.000 0.789 CB 1.550 20 residues pruned to eliminate duplicates H: 21 18.668 1.931 0.958 0.873 0.800 0.550 CB 1.005 I: 6 8.828 2.012 0.307 0.842 1.000 1.000 CB 1.119 J: 28 30.244 1.883 0.750 0.903 0.852 0.630 CA 1.478 K: 16 18.904 1.916 0.470 0.877 0.933 0.733 CB 1.349 16 residues pruned to eliminate duplicates L: 9 14.042 1.956 0.539 0.761 1.000 0.500 CB 1.308 M: 26 25.582 1.909 0.411 0.896 1.000 0.840 CA 1.360 26 residues pruned to eliminate duplicates N: 8 17.970 2.174 0.498 0.770 1.000 0.429 CB 1.642 8 residues pruned to eliminate duplicates O: 20 23.233 1.995 0.899 0.811 0.895 0.211 CB 1.199 21 residues pruned to eliminate duplicates P: 21 27.036 2.046 0.531 0.845 0.900 0.700 CB 1.594 21 residues pruned to eliminate duplicates Q: 18 19.882 1.913 0.538 0.850 0.941 0.706 CA 1.290 13 residues pruned to eliminate duplicates R: 35 26.928 1.895 0.719 0.735 0.912 0.647 CB 1.259 31 residues pruned to eliminate duplicates S: 22 24.796 1.969 0.702 0.839 1.000 0.619 CB 1.205 22 residues pruned to eliminate duplicates T: 19 23.229 1.971 0.814 0.861 0.889 0.611 CB 1.266 17 residues pruned to eliminate duplicates U: 28 29.389 1.871 0.705 0.910 1.000 0.815 CA 1.258 27 residues pruned to eliminate duplicates V: 22 33.528 2.008 0.752 0.913 1.000 0.762 CB 1.472 22 residues pruned to eliminate duplicates W: 27 27.862 1.896 0.739 0.852 0.846 0.577 CA 1.449 27 residues pruned to eliminate duplicates X: 24 27.177 1.820 0.586 0.883 0.913 0.826 CB 1.555 19 residues pruned to eliminate duplicates Y: 21 19.418 1.931 0.563 0.815 0.900 0.700 CB 1.215 21 residues pruned to eliminate duplicates Z: 26 36.298 2.128 0.799 0.814 0.960 0.640 CB 1.504 28 residues pruned to eliminate duplicates Z: 11 13.671 1.741 0.404 0.838 0.900 0.800 CA 1.468 11 residues pruned to eliminate duplicates Z: 21 30.084 2.014 0.699 0.883 0.950 0.550 CB 1.496 21 residues pruned to eliminate duplicates Z: 33 34.231 2.016 0.776 0.714 0.969 0.375 CB 1.437 27 residues pruned to eliminate duplicates Z: 19 25.918 1.914 0.462 0.918 1.000 0.944 CB 1.539 19 residues pruned to eliminate duplicates Z: 20 20.214 1.954 0.497 0.868 0.947 0.632 CB 1.224 20 residues pruned to eliminate duplicates Z: 20 19.424 1.909 0.582 0.867 0.895 0.684 CB 1.206 6 residues pruned to eliminate duplicates Z: 10 11.111 1.847 0.438 0.891 0.889 0.889 CB 1.128 6 residues pruned to eliminate duplicates Z: 20 30.780 2.047 0.863 0.899 0.947 0.684 CB 1.397 20 residues pruned to eliminate duplicates Z: 21 19.498 1.872 0.532 0.839 0.900 0.650 CB 1.262 20 residues pruned to eliminate duplicates Z: 19 23.037 1.918 0.319 0.913 1.000 0.944 CB 1.519 19 residues pruned to eliminate duplicates Z: 11 14.285 1.772 0.832 0.792 0.800 0.700 CB 1.347 12 residues pruned to eliminate duplicates Z: 10 9.516 1.896 0.225 0.744 0.889 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 18 27.511 2.027 0.742 0.901 0.882 0.647 CA 1.528 18 residues pruned to eliminate duplicates Z: 7 20.054 2.167 0.555 0.812 1.000 0.833 CB 1.852 7 residues pruned to eliminate duplicates Z: 10 13.201 1.951 0.495 0.873 1.000 1.000 CB 1.099 10 residues pruned to eliminate duplicates Z: 23 32.638 1.874 0.698 0.916 1.000 0.864 CB 1.544 24 residues pruned to eliminate duplicates Z: 6 8.575 1.971 0.455 0.835 1.000 1.000 CB 1.002 6 residues pruned to eliminate duplicates Z: 19 12.322 1.648 0.387 0.839 0.889 0.500 CB 1.067 Z: 18 22.383 2.052 0.889 0.915 0.941 0.471 CB 1.052 18 residues pruned to eliminate duplicates Z: 21 17.335 1.858 0.417 0.862 0.900 0.650 CB 1.201 21 residues pruned to eliminate duplicates Z: 25 23.784 1.887 0.551 0.890 0.917 0.792 CB 1.302 24 residues pruned to eliminate duplicates Z: 21 23.452 1.911 0.593 0.923 0.950 0.850 CB 1.275 21 residues pruned to eliminate duplicates Z: 11 16.147 1.879 0.250 0.841 1.000 0.500 CB 1.622 12 residues pruned to eliminate duplicates Z: 10 10.520 1.935 0.416 0.886 0.889 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 20 16.699 1.817 0.317 0.894 0.947 0.947 CB 1.212 20 residues pruned to eliminate duplicates Z: 27 23.830 1.780 0.453 0.903 1.000 0.962 CA 1.288 28 residues pruned to eliminate duplicates Z: 21 32.114 2.031 0.642 0.923 0.950 0.750 CB 1.593 21 residues pruned to eliminate duplicates Z: 22 23.661 1.912 0.577 0.839 0.905 0.810 CB 1.413 22 residues pruned to eliminate duplicates Z: 20 27.746 1.885 0.718 0.909 0.947 0.526 CB 1.472 20 residues pruned to eliminate duplicates Z: 19 14.874 1.695 0.642 0.868 0.944 0.556 CB 0.974 18 residues pruned to eliminate duplicates Z: 20 21.092 1.867 0.417 0.898 0.947 0.632 CB 1.381 20 residues pruned to eliminate duplicates Z: 9 9.334 1.767 0.755 0.877 0.875 0.500 CB 0.883 9 residues pruned to eliminate duplicates Z: 21 28.692 1.899 1.022 0.917 1.000 0.800 CB 1.179 20 residues pruned to eliminate duplicates Z: 21 23.674 1.932 0.460 0.862 1.000 0.750 CA 1.379 21 residues pruned to eliminate duplicates Z: 19 23.852 2.077 0.631 0.855 0.889 0.833 CB 1.378 19 residues pruned to eliminate duplicates Z: 28 27.660 1.876 0.650 0.887 0.926 0.667 CB 1.339 28 residues pruned to eliminate duplicates Z: 22 36.332 2.022 0.777 0.916 1.000 0.714 CB 1.558 21 residues pruned to eliminate duplicates Z: 22 29.297 2.028 0.501 0.908 0.952 0.952 CB 1.566 22 residues pruned to eliminate duplicates Z: 21 31.331 2.062 0.634 0.919 1.000 0.750 CB 1.465 21 residues pruned to eliminate duplicates Z: 21 19.169 1.903 0.387 0.861 0.950 0.750 CB 1.256 21 residues pruned to eliminate duplicates Z: 16 19.959 1.934 0.640 0.910 1.000 0.600 CB 1.153 16 residues pruned to eliminate duplicates Z: 18 26.678 1.914 0.558 0.936 1.000 0.882 CB 1.511 18 residues pruned to eliminate duplicates Z: 20 35.232 2.096 0.709 0.941 1.000 0.947 CB 1.566 20 residues pruned to eliminate duplicates Z: 19 22.176 1.967 0.842 0.860 1.000 0.333 CB 1.060 19 residues pruned to eliminate duplicates Z: 18 12.712 1.711 0.658 0.816 0.882 0.647 CB 0.936 18 residues pruned to eliminate duplicates Z: 11 9.667 1.689 0.348 0.914 1.000 0.800 CB 0.950 11 residues pruned to eliminate duplicates Z: 7 2.488 1.669 -0.132 0.318 0.667 0.500 CB 1.285 Z: 22 26.142 1.963 0.595 0.934 1.000 0.762 CB 1.271 22 residues pruned to eliminate duplicates Z: 31 34.025 2.067 0.679 0.739 0.967 0.667 CB 1.495 31 residues pruned to eliminate duplicates Z: 15 26.158 1.972 0.574 0.929 1.000 0.571 CB 1.576 15 residues pruned to eliminate duplicates Z: 20 20.728 1.917 0.384 0.850 0.947 0.632 CB 1.401 19 residues pruned to eliminate duplicates Z: 20 19.404 1.895 0.467 0.833 0.947 0.737 CB 1.268 20 residues pruned to eliminate duplicates Z: 6 4.802 1.688 0.691 0.859 1.000 0.800 CB 0.554 Z: 19 18.780 1.727 0.574 0.877 1.000 0.667 CB 1.183 20 residues pruned to eliminate duplicates Z: 21 21.257 1.944 0.464 0.862 0.950 0.850 CB 1.291 21 residues pruned to eliminate duplicates Z: 27 30.811 1.832 0.747 0.921 0.923 0.654 CB 1.439 27 residues pruned to eliminate duplicates Z: 9 8.921 1.702 0.528 0.705 0.750 0.625 N 1.341 9 residues pruned to eliminate duplicates Z: 22 21.834 1.870 0.647 0.795 0.952 0.714 CB 1.255 22 residues pruned to eliminate duplicates Z: 19 21.809 1.973 0.640 0.868 1.000 0.778 CB 1.162 19 residues pruned to eliminate duplicates Z: 23 21.602 1.739 0.824 0.854 0.909 0.591 CB 1.180 21 residues pruned to eliminate duplicates Z: 20 22.040 1.905 0.516 0.863 1.000 0.842 CB 1.285 20 residues pruned to eliminate duplicates Z: 18 14.272 1.645 0.506 0.843 0.882 0.471 CB 1.179 18 residues pruned to eliminate duplicates Z: 17 19.094 1.915 0.509 0.580 1.000 0.688 CB 1.530 18 residues pruned to eliminate duplicates Z: 22 21.173 1.858 0.542 0.834 0.952 0.524 CB 1.269 22 residues pruned to eliminate duplicates Z: 8 17.342 1.980 0.480 0.793 1.000 0.857 CA 1.730 8 residues pruned to eliminate duplicates Z: 22 20.718 1.761 0.754 0.823 0.952 0.714 CB 1.162 22 residues pruned to eliminate duplicates Z: 20 28.203 1.958 0.832 0.893 0.842 0.632 CA 1.538 20 residues pruned to eliminate duplicates Z: 9 13.599 1.749 0.855 0.820 0.875 0.625 N 1.283 9 residues pruned to eliminate duplicates Z: 19 19.520 1.815 0.574 0.864 1.000 0.556 CA 1.181 19 residues pruned to eliminate duplicates Z: 23 23.739 1.831 0.377 0.877 0.955 0.818 CB 1.527 23 residues pruned to eliminate duplicates Z: 23 17.463 1.888 0.239 0.917 0.955 0.909 CB 1.176 23 residues pruned to eliminate duplicates Z: 29 30.844 1.880 0.658 0.876 0.964 0.821 CA 1.409 29 residues pruned to eliminate duplicates Z: 13 8.964 1.840 0.034 0.859 0.833 0.417 CB 1.201 13 residues pruned to eliminate duplicates Z: 11 15.306 1.768 0.653 0.815 0.900 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 13 12.691 1.698 0.173 0.831 1.000 0.500 CB 1.382 13 residues pruned to eliminate duplicates Z: 21 19.251 1.896 0.487 0.839 0.900 0.650 CB 1.268 21 residues pruned to eliminate duplicates Z: 6 5.392 1.751 -0.158 0.837 1.000 0.600 CA 1.224 6 residues pruned to eliminate duplicates Z: 14 14.298 1.705 0.402 0.897 1.000 0.846 CA 1.188 14 residues pruned to eliminate duplicates Z: 27 25.099 1.787 0.631 0.875 0.962 0.808 CA 1.277 27 residues pruned to eliminate duplicates Z: 19 22.870 1.858 0.466 0.879 0.944 0.667 CB 1.519 19 residues pruned to eliminate duplicates Z: 21 23.923 1.907 0.884 0.861 0.800 0.550 CA 1.367 21 residues pruned to eliminate duplicates Z: 14 14.915 1.833 0.475 0.861 0.846 0.692 CA 1.328 14 residues pruned to eliminate duplicates Z: 14 15.044 1.798 0.436 0.840 1.000 0.538 CB 1.206 14 residues pruned to eliminate duplicates Z: 21 23.873 1.899 0.640 0.830 0.950 0.650 CA 1.357 22 residues pruned to eliminate duplicates Z: 23 11.835 1.870 0.134 0.407 0.909 0.500 CB 1.442 23 residues pruned to eliminate duplicates Z: 14 20.820 1.921 0.400 0.889 1.000 0.538 CB 1.546 14 residues pruned to eliminate duplicates Z: 18 17.637 1.829 0.735 0.894 0.765 0.471 CB 1.265 17 residues pruned to eliminate duplicates Z: 6 2.527 1.402 0.285 0.361 0.600 0.400 N 1.214 Z: 9 12.420 1.665 0.596 0.859 1.000 0.500 N 1.216 9 residues pruned to eliminate duplicates Z: 10 3.916 1.513 0.668 0.254 0.778 0.556 CB 0.881 Z: 21 26.280 1.850 0.736 0.918 0.900 0.450 CB 1.434 21 residues pruned to eliminate duplicates Z: 27 26.149 1.881 0.708 0.883 0.885 0.423 CB 1.305 27 residues pruned to eliminate duplicates Z: 10 6.886 1.603 0.721 0.739 0.778 0.333 CB 0.863 10 residues pruned to eliminate duplicates Z: 11 23.201 1.988 0.619 0.906 1.000 0.600 N 1.622 11 residues pruned to eliminate duplicates Z: 23 28.483 1.840 0.745 0.912 0.909 0.500 CB 1.474 23 residues pruned to eliminate duplicates Z: 21 17.857 1.846 0.619 0.845 0.950 0.550 CB 1.046 21 residues pruned to eliminate duplicates Z: 9 6.994 1.797 0.186 0.889 1.000 0.625 CB 0.836 9 residues pruned to eliminate duplicates Z: 10 3.378 1.431 0.089 0.385 0.778 0.556 CB 1.050 Z: 9 14.903 1.658 0.683 0.905 1.000 0.875 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 14.466 1.887 0.311 0.867 1.000 1.000 CB 1.426 10 residues pruned to eliminate duplicates Z: 6 10.621 1.828 0.522 0.860 1.000 0.800 CB 1.255 Z: 13 13.160 1.720 0.648 0.859 1.000 0.667 CB 0.986 13 residues pruned to eliminate duplicates Z: 21 30.433 2.024 0.569 0.889 1.000 0.800 CB 1.542 21 residues pruned to eliminate duplicates Z: 14 12.433 1.713 0.552 0.806 0.846 0.692 CB 1.175 14 residues pruned to eliminate duplicates Z: 19 10.268 1.556 0.499 0.823 0.833 0.611 CB 0.941 17 residues pruned to eliminate duplicates Z: 11 10.649 1.571 0.879 0.845 0.800 0.700 CB 1.060 11 residues pruned to eliminate duplicates Z: 11 11.305 1.997 0.382 0.863 0.900 0.800 CB 1.055 11 residues pruned to eliminate duplicates Z: 22 23.588 1.967 0.465 0.900 0.952 0.714 CB 1.341 22 residues pruned to eliminate duplicates Z: 13 16.755 1.943 0.448 0.829 1.000 0.833 CB 1.293 13 residues pruned to eliminate duplicates Z: 9 10.179 1.748 0.280 0.834 0.875 0.750 CA 1.378 9 residues pruned to eliminate duplicates Z: 6 2.303 1.203 0.522 0.498 0.800 0.600 O 0.705 Z: 6 7.799 1.740 0.156 0.659 1.000 0.600 O 1.497 6 residues pruned to eliminate duplicates Z: 25 28.501 1.922 0.756 0.910 0.875 0.542 CA 1.397 25 residues pruned to eliminate duplicates Z: 20 21.055 1.897 0.333 0.877 0.947 0.737 CB 1.464 21 residues pruned to eliminate duplicates Z: 22 22.874 1.856 0.738 0.882 0.952 0.571 CB 1.175 21 residues pruned to eliminate duplicates Z: 22 22.280 1.851 0.561 0.903 0.952 0.714 CB 1.259 22 residues pruned to eliminate duplicates Z: 23 28.724 1.866 0.674 0.935 1.000 0.727 CB 1.367 23 residues pruned to eliminate duplicates Z: 17 21.664 2.021 0.551 0.848 0.938 0.625 CB 1.367 17 residues pruned to eliminate duplicates Z: 7 3.708 1.773 0.119 0.137 1.000 0.500 CB 1.198 7 residues pruned to eliminate duplicates Z: 15 14.750 1.751 0.411 0.828 0.929 0.714 CA 1.294 15 residues pruned to eliminate duplicates Z: 9 12.247 1.888 0.252 0.833 1.000 1.000 O 1.375 9 residues pruned to eliminate duplicates Z: 21 23.908 1.861 0.493 0.823 0.950 0.550 CA 1.531 20 residues pruned to eliminate duplicates Z: 31 34.004 2.053 0.768 0.752 0.967 0.667 CB 1.414 31 residues pruned to eliminate duplicates Z: 11 16.057 2.026 0.548 0.741 0.900 0.800 CB 1.450 11 residues pruned to eliminate duplicates Z: 6 6.549 1.540 0.933 0.788 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 8 9.473 1.758 0.567 0.683 1.000 0.429 CB 1.099 6 residues pruned to eliminate duplicates Z: 22 16.880 1.880 0.349 0.851 0.857 0.571 CB 1.254 23 residues pruned to eliminate duplicates Z: 25 26.557 1.912 0.606 0.772 1.000 0.833 CB 1.388 25 residues pruned to eliminate duplicates Z: 21 21.118 1.897 0.448 0.889 0.950 0.900 CB 1.302 21 residues pruned to eliminate duplicates Z: 21 29.734 1.839 1.066 0.887 0.950 0.550 CB 1.327 21 residues pruned to eliminate duplicates Z: 6 2.260 1.365 0.282 0.300 0.800 0.600 N 0.903 Z: 16 5.283 1.506 0.483 0.282 0.800 0.400 CB 0.976 16 residues pruned to eliminate duplicates Z: 21 23.899 1.946 0.558 0.861 0.950 0.750 CB 1.364 21 residues pruned to eliminate duplicates Z: 19 19.724 1.958 0.376 0.859 0.944 0.778 CA 1.344 19 residues pruned to eliminate duplicates Z: 16 15.818 1.790 0.580 0.668 0.933 0.600 CA 1.324 16 residues pruned to eliminate duplicates Z: 6 4.761 1.445 0.246 0.861 1.000 1.000 CB 0.869 7 1.498 1.389 0.681 0.262 0.500 0.167 N 0.687 ? Z: 30 30.209 1.816 0.745 0.876 0.966 0.793 CA 1.332 28 residues pruned to eliminate duplicates Z: 33 31.701 2.049 0.825 0.682 0.875 0.625 CB 1.449 33 residues pruned to eliminate duplicates Z: 11 12.656 1.626 0.991 0.680 0.900 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 20 14.242 1.636 0.404 0.831 1.000 0.632 CB 1.069 20 residues pruned to eliminate duplicates Z: 8 15.594 2.013 0.357 0.866 1.000 0.571 CA 1.579 8 residues pruned to eliminate duplicates Z: 21 21.246 1.873 0.365 0.831 0.950 0.550 CB 1.469 21 residues pruned to eliminate duplicates Z: 10 11.170 1.648 0.518 0.742 1.000 0.667 CB 1.198 10 residues pruned to eliminate duplicates Z: 20 22.262 1.904 0.620 0.850 0.947 0.684 CB 1.295 20 residues pruned to eliminate duplicates Z: 11 11.151 1.851 0.570 0.607 0.900 0.800 CA 1.218 11 residues pruned to eliminate duplicates Z: 20 15.274 1.842 0.379 0.877 0.947 0.737 CB 1.057 20 residues pruned to eliminate duplicates Z: 19 13.484 1.659 0.305 0.922 1.000 0.944 CB 1.032 19 residues pruned to eliminate duplicates Z: 28 29.515 1.849 0.612 0.919 1.000 0.852 CA 1.344 28 residues pruned to eliminate duplicates Z: 21 20.644 1.871 0.586 0.803 0.900 0.500 CB 1.326 21 residues pruned to eliminate duplicates Z: 20 33.772 2.073 0.610 0.926 1.000 0.789 CB 1.627 20 residues pruned to eliminate duplicates Z: 23 15.407 1.750 0.634 0.735 0.773 0.591 CB 1.203 23 residues pruned to eliminate duplicates Z: 10 2.906 1.400 0.365 0.210 0.667 0.222 CB 1.070 Z: 20 26.221 1.899 0.582 0.882 0.947 0.632 CB 1.528 20 residues pruned to eliminate duplicates Z: 10 5.807 1.571 0.379 0.573 0.778 0.667 CB 1.070 14 residues pruned to eliminate duplicates Z: 18 22.174 1.740 0.570 0.895 0.941 0.882 CA 1.500 18 residues pruned to eliminate duplicates Z: 6 8.325 1.733 0.102 0.861 1.000 1.000 O 1.433 6 residues pruned to eliminate duplicates Z: 19 22.400 1.820 0.873 0.858 0.833 0.333 CB 1.369 19 residues pruned to eliminate duplicates Z: 12 10.710 1.745 0.471 0.839 0.818 0.818 CA 1.149 12 residues pruned to eliminate duplicates Z: 15 11.212 1.799 0.490 0.486 0.786 0.571 CB 1.443 15 residues pruned to eliminate duplicates Z: 6 3.275 1.620 0.216 0.278 1.000 0.200 CB 0.955 6 residues pruned to eliminate duplicates Z: 7 6.403 1.838 0.651 0.534 0.833 0.667 CA 1.000 7 residues pruned to eliminate duplicates Z: 17 15.599 1.961 0.550 0.579 0.938 0.750 CB 1.269 17 residues pruned to eliminate duplicates Z: 25 19.312 1.798 0.459 0.790 0.875 0.583 CB 1.332 25 residues pruned to eliminate duplicates Z: 8 7.216 1.698 0.465 0.622 1.000 0.714 CA 0.977 8 residues pruned to eliminate duplicates Z: 12 14.806 1.705 0.459 0.930 1.000 0.636 CB 1.254 12 residues pruned to eliminate duplicates Z: 6 2.750 1.489 0.983 0.297 0.600 0.400 CB 0.871 Z: 21 29.034 1.883 0.723 0.895 0.950 0.750 CB 1.510 21 residues pruned to eliminate duplicates Z: 29 25.497 1.851 0.615 0.729 0.893 0.679 CA 1.469 27 residues pruned to eliminate duplicates Z: 6 4.267 1.436 0.550 0.446 0.800 0.600 CB 1.132 Z: 8 2.517 1.389 0.157 0.353 0.857 0.286 O 0.810 Z: 15 5.700 1.641 0.050 0.370 0.786 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 10 5.388 1.590 0.707 0.242 1.000 0.667 N 0.892 6 residues pruned to eliminate duplicates 6 0.531 1.344 -0.080 0.369 0.600 0.400 CB 0.368 ? Using tripeptides from previous cycle as seeds Z: 19 14.573 1.664 0.572 0.782 0.889 0.722 CB 1.152 19 residues pruned to eliminate duplicates Z: 16 9.953 1.620 0.571 0.532 0.867 0.600 CB 1.129 16 residues pruned to eliminate duplicates Z: 10 11.031 1.806 0.681 0.784 0.889 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 13 12.016 1.759 0.597 0.686 0.833 0.667 CB 1.249 13 residues pruned to eliminate duplicates Z: 19 18.816 1.729 0.484 0.895 1.000 0.667 CB 1.238 19 residues pruned to eliminate duplicates Z: 13 17.769 1.837 0.406 0.902 1.000 0.833 CA 1.417 13 residues pruned to eliminate duplicates Z: 16 15.300 1.735 0.508 0.920 1.000 0.600 CB 1.063 16 residues pruned to eliminate duplicates Z: 18 14.561 1.664 0.577 0.761 0.824 0.353 CB 1.296 18 residues pruned to eliminate duplicates Z: 15 15.646 1.817 0.516 0.841 1.000 0.571 CB 1.132 15 residues pruned to eliminate duplicates Z: 15 14.082 1.785 0.463 0.837 0.929 0.714 CB 1.161 15 residues pruned to eliminate duplicates Z: 13 9.279 1.601 0.738 0.745 0.667 0.250 CB 1.159 13 residues pruned to eliminate duplicates Z: 15 11.649 1.622 0.593 0.847 0.786 0.429 CB 1.138 15 residues pruned to eliminate duplicates Z: 29 17.148 1.873 0.481 0.614 0.821 0.536 CB 1.278 29 residues pruned to eliminate duplicates Z: 40 17.276 1.829 0.385 0.586 0.872 0.590 CB 1.153 43 residues pruned to eliminate duplicates Z: 20 22.920 1.950 0.506 0.850 1.000 0.789 CA 1.326 20 residues pruned to eliminate duplicates Z: 12 13.871 1.895 0.682 0.729 0.909 0.909 CA 1.174 12 residues pruned to eliminate duplicates Z: 29 25.174 2.074 0.785 0.712 0.857 0.536 CB 1.238 29 residues pruned to eliminate duplicates Z: 29 28.416 2.077 0.584 0.713 0.964 0.607 CB 1.395 29 residues pruned to eliminate duplicates Z: 31 22.352 1.957 0.364 0.628 0.967 0.600 CB 1.403 31 residues pruned to eliminate duplicates Z: 13 12.995 1.951 0.673 0.657 0.833 0.583 CB 1.192 13 residues pruned to eliminate duplicates Z: 32 36.428 2.064 0.715 0.746 1.000 0.742 CB 1.483 49 residues pruned to eliminate duplicates Z: 20 26.504 1.986 0.923 0.849 0.947 0.579 CB 1.246 20 residues pruned to eliminate duplicates Z: 32 33.832 2.047 0.641 0.753 0.968 0.806 CB 1.492 33 residues pruned to eliminate duplicates Z: 21 23.338 1.968 0.825 0.870 0.900 0.600 CB 1.179 21 residues pruned to eliminate duplicates Z: 32 33.462 2.075 0.696 0.722 0.968 0.677 CB 1.444 32 residues pruned to eliminate duplicates Z: 32 33.923 2.079 0.697 0.705 1.000 0.613 CB 1.434 32 residues pruned to eliminate duplicates Z: 23 26.687 2.025 0.861 0.694 0.955 0.591 CB 1.324 23 residues pruned to eliminate duplicates Z: 31 36.564 2.081 0.872 0.724 1.000 0.600 CB 1.399 31 residues pruned to eliminate duplicates Z: 33 34.560 2.047 0.677 0.737 0.969 0.594 CB 1.485 33 residues pruned to eliminate duplicates Z: 29 32.738 2.095 0.873 0.746 0.929 0.571 CB 1.363 29 residues pruned to eliminate duplicates Z: 31 37.042 2.088 0.715 0.754 1.000 0.600 CB 1.506 31 residues pruned to eliminate duplicates Z: 32 37.161 2.056 0.774 0.753 1.000 0.645 CB 1.461 31 residues pruned to eliminate duplicates Z: 8 17.020 2.180 0.417 0.739 1.000 0.571 CA 1.680 8 residues pruned to eliminate duplicates Z: 32 30.441 2.080 0.710 0.715 0.903 0.645 CB 1.401 32 residues pruned to eliminate duplicates Z: 31 36.304 2.097 0.779 0.734 0.967 0.567 CB 1.490 31 residues pruned to eliminate duplicates Z: 32 34.281 2.068 0.752 0.715 0.968 0.774 CB 1.445 32 residues pruned to eliminate duplicates Z: 31 31.073 2.077 0.622 0.722 0.967 0.567 CB 1.425 31 residues pruned to eliminate duplicates Z: 30 34.330 2.097 0.646 0.772 1.000 0.655 CB 1.452 30 residues pruned to eliminate duplicates Z: 19 21.469 1.952 0.560 0.885 0.944 0.667 CB 1.271 19 residues pruned to eliminate duplicates Z: 47 33.549 2.021 0.701 0.701 0.913 0.674 CB 1.312 53 residues pruned to eliminate duplicates Z: 12 17.413 2.071 0.459 0.842 0.909 0.727 CB 1.424 12 residues pruned to eliminate duplicates Z: 18 25.660 2.083 0.724 0.855 0.941 0.706 CB 1.359 22 residues pruned to eliminate duplicates Z: 25 24.644 1.835 0.556 0.892 0.958 0.708 CB 1.320 25 residues pruned to eliminate duplicates Z: 44 38.854 2.033 0.914 0.716 0.930 0.535 CB 1.347 44 residues pruned to eliminate duplicates Z: 22 21.835 1.960 0.548 0.731 1.000 0.762 CB 1.275 22 residues pruned to eliminate duplicates Z: 20 24.390 2.008 0.770 0.863 0.947 0.737 CB 1.219 20 residues pruned to eliminate duplicates Z: 23 23.488 1.957 0.543 0.780 0.955 0.545 CB 1.356 23 residues pruned to eliminate duplicates Z: 24 25.610 1.973 0.674 0.789 1.000 0.522 CB 1.254 19 residues pruned to eliminate duplicates Z: 22 26.428 1.962 0.761 0.891 0.952 0.476 CB 1.260 22 residues pruned to eliminate duplicates Z: 23 19.843 1.869 0.826 0.826 0.773 0.136 CB 1.210 23 residues pruned to eliminate duplicates Z: 18 25.889 2.000 1.012 0.811 0.941 0.471 CB 1.265 18 residues pruned to eliminate duplicates Z: 17 27.417 2.013 1.002 0.882 0.938 0.375 CB 1.313 17 residues pruned to eliminate duplicates Z: 20 15.769 1.888 0.517 0.758 0.895 0.474 CB 1.122 20 residues pruned to eliminate duplicates Z: 10 8.975 1.794 0.276 0.784 0.889 0.667 CB 1.145 10 residues pruned to eliminate duplicates Z: 23 23.765 1.950 0.692 0.926 1.000 0.409 CB 1.077 23 residues pruned to eliminate duplicates Z: 23 23.966 1.953 0.775 0.835 0.909 0.273 CB 1.215 23 residues pruned to eliminate duplicates Z: 6 8.161 1.798 0.422 0.831 0.800 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 11 12.875 1.812 0.487 0.791 1.000 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 25 26.767 1.902 0.732 0.912 0.958 0.458 CB 1.226 25 residues pruned to eliminate duplicates Z: 23 26.376 1.943 0.821 0.922 0.955 0.409 CB 1.171 23 residues pruned to eliminate duplicates Z: 19 25.758 1.929 0.448 0.926 1.000 0.889 CB 1.524 19 residues pruned to eliminate duplicates Z: 8 15.976 1.944 0.535 0.737 1.000 0.714 O 1.636 8 residues pruned to eliminate duplicates Z: 10 11.266 1.760 0.426 0.796 0.889 0.556 CB 1.299 10 residues pruned to eliminate duplicates Z: 19 17.200 1.825 0.461 0.660 1.000 0.722 CB 1.311 19 residues pruned to eliminate duplicates Z: 11 10.409 1.721 0.348 0.523 0.900 0.600 O 1.541 11 residues pruned to eliminate duplicates Z: 16 17.590 1.906 0.409 0.679 0.933 0.667 CA 1.536 16 residues pruned to eliminate duplicates Z: 17 18.728 1.809 0.576 0.740 0.875 0.625 CB 1.513 17 residues pruned to eliminate duplicates Z: 20 25.209 1.920 0.505 0.915 0.947 0.737 CB 1.493 20 residues pruned to eliminate duplicates Z: 12 12.586 1.818 0.565 0.665 0.818 0.727 N 1.400 12 residues pruned to eliminate duplicates Z: 16 21.509 1.899 0.494 0.815 1.000 0.867 CB 1.489 16 residues pruned to eliminate duplicates Z: 21 23.163 1.839 0.598 0.841 1.000 0.600 CB 1.314 21 residues pruned to eliminate duplicates Z: 26 27.729 1.889 0.642 0.850 1.000 0.680 CB 1.325 26 residues pruned to eliminate duplicates Z: 19 25.347 1.873 0.696 0.905 1.000 0.611 CB 1.339 19 residues pruned to eliminate duplicates Z: 17 18.412 1.729 0.637 0.815 0.938 0.375 N 1.319 17 residues pruned to eliminate duplicates Z: 20 18.300 1.849 0.661 0.817 0.842 0.211 CB 1.233 20 residues pruned to eliminate duplicates Z: 28 20.280 1.786 0.727 0.803 0.889 0.556 CB 1.093 28 residues pruned to eliminate duplicates Z: 18 12.807 1.722 0.566 0.668 0.824 0.471 CB 1.197 18 residues pruned to eliminate duplicates Z: 17 12.872 1.673 0.655 0.741 0.938 0.688 CB 0.999 17 residues pruned to eliminate duplicates Z: 23 31.387 1.908 0.754 0.926 0.955 0.682 CB 1.469 23 residues pruned to eliminate duplicates Z: 31 24.337 1.757 0.658 0.837 0.900 0.567 CB 1.268 31 residues pruned to eliminate duplicates Z: 22 13.705 1.745 0.574 0.764 0.810 0.381 CB 1.064 22 residues pruned to eliminate duplicates Z: 6 6.168 1.787 0.041 0.450 1.000 0.400 C 1.561 6 residues pruned to eliminate duplicates Z: 18 13.239 1.793 0.367 0.600 0.824 0.588 CB 1.447 18 residues pruned to eliminate duplicates Z: 27 28.501 1.851 0.624 0.787 1.000 0.692 CA 1.445 27 residues pruned to eliminate duplicates Z: 16 14.092 1.783 0.561 0.506 0.933 0.600 CB 1.392 15 residues pruned to eliminate duplicates Z: 17 21.788 1.947 0.592 0.890 0.938 0.812 CA 1.348 17 residues pruned to eliminate duplicates Z: 31 30.000 1.870 0.680 0.791 0.967 0.633 CB 1.398 31 residues pruned to eliminate duplicates Z: 20 21.278 1.939 0.736 0.764 0.842 0.632 CB 1.363 20 residues pruned to eliminate duplicates Z: 19 22.416 1.923 0.860 0.864 0.778 0.556 CB 1.392 19 residues pruned to eliminate duplicates Z: 18 20.552 1.896 0.681 0.746 0.882 0.647 CA 1.423 18 residues pruned to eliminate duplicates Z: 21 17.185 1.840 0.703 0.616 0.850 0.500 CA 1.294 21 residues pruned to eliminate duplicates Z: 16 19.531 1.883 0.732 0.741 0.933 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 20 20.029 1.863 0.783 0.749 0.842 0.526 CB 1.315 20 residues pruned to eliminate duplicates Z: 26 24.626 1.906 0.879 0.680 0.840 0.560 CA 1.387 26 residues pruned to eliminate duplicates Z: 11 25.554 2.025 0.934 0.890 1.000 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 12 17.937 1.927 0.934 0.764 0.818 0.545 CB 1.403 12 residues pruned to eliminate duplicates Z: 18 17.131 1.851 1.019 0.593 0.765 0.353 CB 1.330 18 residues pruned to eliminate duplicates Z: 20 27.972 1.784 1.092 0.854 0.947 0.684 CB 1.341 21 residues pruned to eliminate duplicates Z: 26 35.669 1.905 0.917 0.918 0.960 0.520 CA 1.436 26 residues pruned to eliminate duplicates Z: 23 19.382 1.842 0.748 0.650 0.818 0.545 CB 1.364 23 residues pruned to eliminate duplicates Z: 30 18.689 1.710 0.667 0.634 0.862 0.379 CB 1.245 30 residues pruned to eliminate duplicates Z: 10 9.781 1.672 0.546 0.652 0.778 0.444 CB 1.407 9 residues pruned to eliminate duplicates Z: 9 10.962 1.624 0.562 0.866 1.000 0.750 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 14.344 1.689 0.617 0.802 1.000 0.750 CB 1.427 9 residues pruned to eliminate duplicates Z: 18 20.152 1.822 0.830 0.836 0.882 0.529 CB 1.244 18 residues pruned to eliminate duplicates Z: 11 11.271 1.575 0.804 0.619 0.900 0.800 O 1.245 11 residues pruned to eliminate duplicates Z: 12 10.484 1.633 0.638 0.801 0.818 0.545 CB 1.110 12 residues pruned to eliminate duplicates Z: 21 18.600 1.770 0.813 0.791 0.800 0.250 CB 1.255 21 residues pruned to eliminate duplicates Z: 25 23.355 1.793 0.750 0.789 0.958 0.542 CB 1.230 25 residues pruned to eliminate duplicates Z: 26 25.570 1.789 0.806 0.783 0.920 0.560 CB 1.341 26 residues pruned to eliminate duplicates Z: 6 12.917 1.791 0.744 0.878 1.000 1.000 CB 1.342 6 residues pruned to eliminate duplicates Z: 11 9.067 1.654 0.557 0.523 0.900 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 15 15.059 1.765 0.515 0.791 0.929 0.429 CA 1.255 15 residues pruned to eliminate duplicates Z: 15 11.284 1.859 0.403 0.616 0.714 0.214 CA 1.450 15 residues pruned to eliminate duplicates Z: 13 12.285 1.917 0.623 0.550 0.750 0.500 CA 1.446 13 residues pruned to eliminate duplicates Z: 14 13.214 1.823 0.488 0.747 0.769 0.462 CA 1.408 14 residues pruned to eliminate duplicates Z: 12 8.953 1.799 0.517 0.654 0.636 0.455 CB 1.347 12 residues pruned to eliminate duplicates Z: 12 7.725 1.832 0.305 0.607 0.636 0.364 CB 1.383 12 residues pruned to eliminate duplicates Z: 10 12.989 1.961 0.377 0.673 0.889 0.444 CA 1.538 10 residues pruned to eliminate duplicates Z: 15 12.861 1.774 0.340 0.748 0.857 0.571 CA 1.352 15 residues pruned to eliminate duplicates Z: 18 12.653 1.754 0.423 0.628 0.824 0.294 CB 1.323 18 residues pruned to eliminate duplicates Z: 19 14.132 1.866 0.319 0.726 0.778 0.333 CB 1.419 19 residues pruned to eliminate duplicates Z: 11 6.568 1.795 0.307 0.490 0.700 0.200 CB 1.278 11 residues pruned to eliminate duplicates Z: 22 14.280 1.801 0.447 0.675 0.857 0.429 CB 1.187 22 residues pruned to eliminate duplicates Z: 22 13.800 1.770 0.565 0.671 0.810 0.476 CB 1.146 22 residues pruned to eliminate duplicates Z: 23 13.496 1.834 0.299 0.681 0.864 0.545 CB 1.184 23 residues pruned to eliminate duplicates Z: 15 6.752 1.819 0.394 0.412 0.643 0.357 CB 1.214 15 residues pruned to eliminate duplicates Z: 7 8.576 1.949 0.445 0.754 1.000 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 6.141 2.005 0.272 0.863 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 7 8.446 1.872 0.624 0.714 0.833 0.667 CB 1.121 7 residues pruned to eliminate duplicates Z: 8 6.966 1.765 0.695 0.601 0.714 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 3.882 1.712 0.137 0.402 0.800 0.400 CB 1.236 6 residues pruned to eliminate duplicates Z: 7 4.736 1.808 0.333 0.346 0.833 0.333 CB 1.138 8 residues pruned to eliminate duplicates Z: 20 22.575 2.014 0.238 0.833 0.947 0.737 CB 1.644 20 residues pruned to eliminate duplicates Z: 14 13.838 2.005 0.022 0.808 1.000 0.923 CB 1.433 14 residues pruned to eliminate duplicates Z: 9 11.204 2.059 0.264 0.753 0.750 0.625 CB 1.620 9 residues pruned to eliminate duplicates Z: 23 27.551 1.984 0.438 0.859 1.000 0.773 CB 1.515 23 residues pruned to eliminate duplicates Z: 23 28.131 1.942 0.637 0.829 0.955 0.864 CB 1.488 23 residues pruned to eliminate duplicates Z: 20 14.193 1.932 0.269 0.600 0.842 0.579 CB 1.433 20 residues pruned to eliminate duplicates Z: 23 31.318 1.986 0.649 0.830 1.000 0.818 CB 1.533 23 residues pruned to eliminate duplicates Z: 14 16.978 2.041 0.233 0.922 1.000 0.923 CB 1.316 14 residues pruned to eliminate duplicates Z: 16 15.216 1.976 0.089 0.864 1.000 0.800 CB 1.338 16 residues pruned to eliminate duplicates Z: 13 17.452 2.074 0.205 0.882 1.000 0.750 CB 1.459 13 residues pruned to eliminate duplicates Z: 14 17.269 2.049 0.245 0.940 1.000 1.000 CB 1.304 14 residues pruned to eliminate duplicates Z: 22 26.151 2.051 0.513 0.873 0.905 0.667 CB 1.480 22 residues pruned to eliminate duplicates Z: 23 30.646 1.997 0.697 0.886 0.955 0.636 CB 1.458 23 residues pruned to eliminate duplicates Z: 22 31.761 2.033 0.671 0.826 1.000 0.571 CB 1.539 22 residues pruned to eliminate duplicates Z: 22 35.233 2.047 0.766 0.883 1.000 0.714 CB 1.537 22 residues pruned to eliminate duplicates Z: 23 31.507 2.005 0.695 0.848 0.955 0.773 CB 1.536 23 residues pruned to eliminate duplicates Z: 22 25.201 2.004 0.597 0.820 0.857 0.619 CB 1.519 22 residues pruned to eliminate duplicates Z: 22 30.512 2.005 0.656 0.882 1.000 0.714 CB 1.452 22 residues pruned to eliminate duplicates Z: 23 26.232 1.952 0.396 0.852 0.955 0.818 CA 1.590 23 residues pruned to eliminate duplicates Z: 22 30.134 1.998 0.822 0.863 0.905 0.667 CB 1.465 22 residues pruned to eliminate duplicates Z: 18 16.592 1.947 0.394 0.801 0.941 0.765 CA 1.211 18 residues pruned to eliminate duplicates Z: 18 13.421 1.916 0.328 0.742 0.882 0.706 CA 1.167 18 residues pruned to eliminate duplicates Z: 18 17.096 1.950 0.460 0.700 0.941 0.647 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 15.023 1.906 0.398 0.701 0.882 0.765 CA 1.290 16 residues pruned to eliminate duplicates Z: 21 25.100 1.887 0.612 0.870 1.000 0.850 CA 1.347 21 residues pruned to eliminate duplicates Z: 15 19.479 1.989 0.578 0.807 1.000 0.857 CB 1.268 15 residues pruned to eliminate duplicates Z: 18 19.620 1.949 0.608 0.775 0.882 0.882 CB 1.350 19 residues pruned to eliminate duplicates Z: 10 17.000 2.079 0.621 0.813 1.000 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 17 17.851 1.984 0.461 0.861 0.938 0.812 CB 1.207 17 residues pruned to eliminate duplicates Z: 32 22.523 1.888 0.551 0.684 0.903 0.645 CA 1.291 32 residues pruned to eliminate duplicates Z: 16 17.778 1.945 0.657 0.809 0.933 0.667 CB 1.166 18 residues pruned to eliminate duplicates Z: 18 20.522 1.952 0.597 0.860 1.000 0.765 CB 1.174 18 residues pruned to eliminate duplicates Z: 14 16.626 1.887 0.674 0.794 1.000 0.769 CB 1.128 14 residues pruned to eliminate duplicates Z: 28 20.532 1.838 0.642 0.690 0.852 0.630 CB 1.291 28 residues pruned to eliminate duplicates Z: 17 18.804 1.981 0.606 0.862 0.938 0.750 CB 1.157 16 residues pruned to eliminate duplicates Z: 21 20.229 1.849 0.653 0.809 0.950 0.800 CA 1.190 21 residues pruned to eliminate duplicates Z: 15 16.788 1.928 0.739 0.832 0.857 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 28 22.433 1.916 0.575 0.667 0.889 0.481 CB 1.379 28 residues pruned to eliminate duplicates Z: 29 19.850 1.820 0.529 0.660 0.893 0.536 CB 1.301 29 residues pruned to eliminate duplicates Z: 26 21.934 1.891 0.705 0.718 0.880 0.800 CB 1.269 26 residues pruned to eliminate duplicates Z: 17 19.719 1.944 0.795 0.745 0.875 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 34 23.660 1.913 0.485 0.751 0.879 0.576 CB 1.319 34 residues pruned to eliminate duplicates Z: 34 19.426 1.818 0.568 0.627 0.848 0.364 CB 1.242 34 residues pruned to eliminate duplicates Z: 14 15.490 1.835 0.579 0.668 0.923 0.615 CB 1.376 14 residues pruned to eliminate duplicates Z: 9 15.321 1.938 0.682 0.793 0.875 0.625 CA 1.469 9 residues pruned to eliminate duplicates Z: 15 12.077 1.808 0.613 0.585 0.857 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 32 22.614 1.905 0.503 0.681 0.871 0.613 CB 1.380 32 residues pruned to eliminate duplicates Z: 13 16.680 1.896 0.729 0.641 0.917 0.583 CB 1.405 13 residues pruned to eliminate duplicates Z: 15 17.716 1.894 0.571 0.674 0.929 0.571 CB 1.459 15 residues pruned to eliminate duplicates Z: 26 25.177 1.980 0.609 0.745 0.920 0.520 CB 1.380 26 residues pruned to eliminate duplicates Z: 11 6.634 1.789 0.526 0.374 0.700 0.300 CB 1.256 11 residues pruned to eliminate duplicates Z: 6 7.944 1.751 0.725 0.495 1.000 0.400 N 1.182 Z: 9 12.768 1.841 0.412 0.730 1.000 0.500 CB 1.411 5 residues pruned to eliminate duplicates Z: 9 11.011 1.778 0.623 0.726 1.000 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 15 9.942 1.745 0.470 0.403 0.929 0.571 CB 1.235 15 residues pruned to eliminate duplicates Z: 8 10.566 1.772 0.467 0.764 1.000 0.857 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 9.285 1.782 0.481 0.663 1.000 0.429 CB 1.144 8 residues pruned to eliminate duplicates Z: 32 14.658 1.809 0.455 0.425 0.903 0.419 CB 1.197 32 residues pruned to eliminate duplicates Z: 20 6.486 1.742 0.218 0.234 0.789 0.263 CB 1.211 15 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 22 B: 22 C: 21 D: 52 E: 33 F: 8 G: 34 H: 11 I: 30 CC for partial structure against native data = 34.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1109 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 18.337 1.976 0.173 0.908 0.952 0.905 CB 1.288 B: 20 29.396 2.051 0.780 0.866 0.947 0.526 CB 1.427 C: 21 19.560 1.905 0.350 0.854 1.000 0.750 CB 1.256 D: 20 21.349 1.962 0.598 0.849 0.947 0.895 CA 1.222 E: 20 25.720 2.026 0.527 0.857 0.895 0.684 CB 1.571 20 residues pruned to eliminate duplicates F: 23 20.190 1.922 0.250 0.893 1.000 0.864 CB 1.286 21 residues pruned to eliminate duplicates G: 12 27.430 2.075 0.578 0.882 1.000 0.727 N 1.827 12 residues pruned to eliminate duplicates H: 17 14.709 1.810 0.816 0.603 0.812 0.500 CB 1.248 I: 21 22.684 1.982 0.440 0.832 0.950 0.650 CB 1.405 20 residues pruned to eliminate duplicates J: 30 15.867 1.903 0.529 0.636 0.828 0.379 CB 1.077 36 residues pruned to eliminate duplicates K: 13 16.227 1.911 0.609 0.868 1.000 1.000 CB 1.113 19 residues pruned to eliminate duplicates L: 23 28.218 1.943 0.591 0.866 0.955 0.545 CB 1.493 21 residues pruned to eliminate duplicates M: 21 23.525 1.925 0.397 0.840 1.000 0.800 CB 1.460 21 residues pruned to eliminate duplicates N: 22 34.057 1.931 0.747 0.915 0.952 0.714 CB 1.635 22 residues pruned to eliminate duplicates O: 20 24.820 1.853 0.582 0.886 1.000 0.684 CA 1.402 P: 18 22.885 2.002 0.685 0.851 0.882 0.824 CB 1.380 18 residues pruned to eliminate duplicates Q: 14 14.397 2.023 0.250 0.830 0.923 0.846 CA 1.286 6 residues pruned to eliminate duplicates R: 21 21.980 1.822 0.420 0.878 1.000 0.650 CB 1.379 S: 8 3.946 1.659 0.336 0.270 0.714 0.571 CB 1.223 T: 21 22.877 1.845 0.659 0.838 1.000 0.700 CA 1.249 22 residues pruned to eliminate duplicates U: 21 26.465 2.109 0.793 0.723 0.950 0.650 CB 1.346 V: 13 22.967 2.016 0.469 0.931 0.917 0.750 CA 1.706 13 residues pruned to eliminate duplicates W: 21 27.386 1.912 0.547 0.876 1.000 0.650 CB 1.504 21 residues pruned to eliminate duplicates X: 24 21.715 1.919 0.520 0.874 0.957 0.870 CB 1.182 24 residues pruned to eliminate duplicates Y: 8 9.902 1.821 0.284 0.853 1.000 1.000 CB 1.183 8 residues pruned to eliminate duplicates Z: 20 17.788 1.871 0.262 0.906 0.947 0.842 CB 1.298 20 residues pruned to eliminate duplicates Z: 22 21.707 1.801 0.497 0.830 1.000 0.810 CA 1.321 22 residues pruned to eliminate duplicates Z: 20 22.367 1.963 0.550 0.877 0.947 0.789 CB 1.293 21 residues pruned to eliminate duplicates Z: 18 23.155 1.963 0.758 0.913 0.882 0.588 CA 1.306 Z: 13 26.284 1.933 0.808 0.795 1.000 0.667 CA 1.677 12 residues pruned to eliminate duplicates Z: 20 22.622 1.860 0.345 0.925 1.000 0.842 CA 1.455 20 residues pruned to eliminate duplicates Z: 14 15.467 1.942 0.601 0.837 0.923 0.923 CA 1.118 14 residues pruned to eliminate duplicates Z: 7 18.262 2.174 0.589 0.828 1.000 1.000 CB 1.625 8 residues pruned to eliminate duplicates Z: 23 21.614 1.891 0.547 0.817 0.955 0.591 CB 1.253 23 residues pruned to eliminate duplicates Z: 20 28.220 2.054 0.720 0.874 0.895 0.632 CB 1.491 20 residues pruned to eliminate duplicates Z: 20 26.763 1.994 0.756 0.855 1.000 0.737 CB 1.294 13 residues pruned to eliminate duplicates Z: 7 10.147 2.080 0.259 0.756 1.000 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 19 22.285 1.846 0.443 0.921 1.000 0.889 CB 1.388 19 residues pruned to eliminate duplicates Z: 20 20.467 1.922 0.603 0.887 1.000 0.895 CB 1.099 20 residues pruned to eliminate duplicates Z: 26 27.286 1.882 0.629 0.903 1.000 0.800 CA 1.269 18 residues pruned to eliminate duplicates Z: 21 21.176 1.860 0.344 0.805 0.950 0.850 CB 1.528 21 residues pruned to eliminate duplicates Z: 14 12.902 1.846 0.632 0.897 0.923 0.846 CB 0.921 14 residues pruned to eliminate duplicates Z: 12 16.112 2.066 0.723 0.849 0.909 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 22 18.777 1.816 0.298 0.854 0.952 0.762 CB 1.348 21 residues pruned to eliminate duplicates Z: 19 15.001 2.002 0.624 0.841 0.778 0.500 CB 1.043 19 residues pruned to eliminate duplicates Z: 25 20.560 1.832 0.290 0.867 1.000 0.708 CB 1.299 25 residues pruned to eliminate duplicates Z: 20 17.414 1.835 0.454 0.821 0.789 0.526 CB 1.436 20 residues pruned to eliminate duplicates Z: 20 17.045 1.947 0.171 0.855 0.947 0.737 CB 1.336 20 residues pruned to eliminate duplicates Z: 10 11.100 1.755 0.448 0.786 0.889 0.778 CB 1.274 10 residues pruned to eliminate duplicates Z: 19 31.485 2.113 0.834 0.781 1.000 0.778 CB 1.495 20 residues pruned to eliminate duplicates Z: 22 30.449 1.948 0.705 0.914 0.952 0.810 CB 1.486 22 residues pruned to eliminate duplicates Z: 20 25.906 1.939 1.026 0.901 0.895 0.842 CB 1.207 20 residues pruned to eliminate duplicates Z: 6 10.605 1.822 0.204 0.848 1.000 0.800 CB 1.603 Z: 26 26.562 1.806 0.607 0.886 1.000 0.760 CA 1.321 26 residues pruned to eliminate duplicates Z: 21 29.962 2.011 0.633 0.881 1.000 0.450 CB 1.477 21 residues pruned to eliminate duplicates Z: 18 24.113 1.865 0.495 0.898 1.000 0.588 CA 1.500 18 residues pruned to eliminate duplicates Z: 21 25.859 1.972 0.406 0.889 0.900 0.800 CB 1.668 21 residues pruned to eliminate duplicates Z: 27 31.393 1.909 0.759 0.899 0.923 0.500 CB 1.420 26 residues pruned to eliminate duplicates Z: 20 20.212 1.932 0.635 0.860 0.947 0.579 CB 1.139 20 residues pruned to eliminate duplicates Z: 26 25.395 1.824 0.520 0.885 0.960 0.880 CA 1.378 25 residues pruned to eliminate duplicates Z: 20 24.813 1.913 0.538 0.866 1.000 0.579 CB 1.416 22 residues pruned to eliminate duplicates Z: 21 15.547 1.793 0.363 0.917 0.950 0.900 CB 1.056 21 residues pruned to eliminate duplicates Z: 14 16.865 1.764 0.424 0.892 0.923 0.846 O 1.449 14 residues pruned to eliminate duplicates Z: 27 24.147 1.821 0.468 0.899 0.923 0.808 CB 1.371 27 residues pruned to eliminate duplicates Z: 11 11.215 1.726 0.228 0.825 1.000 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 15.092 2.011 0.740 0.824 0.917 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 21 32.868 2.009 0.591 0.921 1.000 0.700 CB 1.618 21 residues pruned to eliminate duplicates Z: 13 14.698 1.771 0.537 0.862 1.000 0.917 CB 1.144 13 residues pruned to eliminate duplicates Z: 20 18.783 1.869 0.312 0.847 1.000 0.737 CB 1.305 20 residues pruned to eliminate duplicates Z: 20 20.382 1.748 0.670 0.892 0.842 0.368 CB 1.366 20 residues pruned to eliminate duplicates Z: 24 23.608 1.851 0.407 0.910 1.000 0.522 CB 1.341 20 residues pruned to eliminate duplicates Z: 20 27.447 1.876 0.509 0.927 1.000 0.895 CA 1.559 24 residues pruned to eliminate duplicates Z: 6 8.901 1.845 0.182 0.801 1.000 0.800 CB 1.403 6 residues pruned to eliminate duplicates Z: 22 15.744 1.854 0.318 0.815 0.952 0.714 CB 1.123 22 residues pruned to eliminate duplicates Z: 21 21.180 1.821 0.574 0.848 0.950 0.550 CB 1.290 21 residues pruned to eliminate duplicates Z: 19 18.705 1.909 0.570 0.829 0.889 0.667 CA 1.246 19 residues pruned to eliminate duplicates Z: 20 26.083 1.975 0.701 0.918 0.947 0.737 CA 1.326 20 residues pruned to eliminate duplicates Z: 16 19.644 1.898 0.296 0.887 1.000 0.667 CB 1.486 16 residues pruned to eliminate duplicates Z: 20 23.615 1.920 0.543 0.904 1.000 0.737 CB 1.302 20 residues pruned to eliminate duplicates Z: 8 9.359 1.696 0.310 0.833 0.857 0.714 CB 1.394 Z: 6 8.196 1.779 0.021 0.865 1.000 1.000 CB 1.479 6 residues pruned to eliminate duplicates Z: 14 19.899 1.945 0.731 0.793 1.000 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 21 19.872 1.867 0.591 0.824 0.850 0.700 CA 1.329 21 residues pruned to eliminate duplicates Z: 21 27.713 1.966 0.469 0.881 0.950 0.850 O 1.636 21 residues pruned to eliminate duplicates Z: 24 30.984 1.942 0.725 0.912 0.913 0.739 CB 1.496 24 residues pruned to eliminate duplicates Z: 10 8.151 1.766 0.406 0.751 0.889 0.667 CA 0.983 10 residues pruned to eliminate duplicates Z: 10 11.866 1.811 0.629 0.832 0.889 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 23 18.641 1.862 0.472 0.821 0.955 0.636 CB 1.150 22 residues pruned to eliminate duplicates Z: 21 19.058 1.830 0.400 0.862 0.950 0.700 CB 1.285 21 residues pruned to eliminate duplicates Z: 20 20.598 1.842 0.435 0.853 0.947 0.684 CB 1.395 20 residues pruned to eliminate duplicates Z: 16 14.801 1.973 0.566 0.878 0.600 0.467 CA 1.497 16 residues pruned to eliminate duplicates Z: 33 20.615 1.863 0.420 0.611 0.906 0.562 CB 1.369 36 residues pruned to eliminate duplicates Z: 12 5.271 1.550 0.233 0.316 0.818 0.545 CA 1.246 12 residues pruned to eliminate duplicates Z: 21 22.246 1.855 0.374 0.876 1.000 0.650 CB 1.419 21 residues pruned to eliminate duplicates Z: 10 11.367 1.733 0.551 0.807 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 6 10.102 1.859 0.389 0.793 1.000 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 23 22.329 2.000 0.666 0.709 0.864 0.773 CA 1.369 20 residues pruned to eliminate duplicates Z: 15 25.977 1.987 0.665 0.910 0.929 0.429 CB 1.603 15 residues pruned to eliminate duplicates Z: 17 27.264 2.043 0.690 0.930 1.000 0.875 CA 1.381 17 residues pruned to eliminate duplicates Z: 12 15.551 1.910 0.553 0.843 0.818 0.455 CB 1.439 12 residues pruned to eliminate duplicates Z: 18 13.490 1.786 0.361 0.844 0.941 0.647 CB 1.064 18 residues pruned to eliminate duplicates Z: 18 21.149 1.922 0.725 0.856 0.824 0.529 CA 1.386 18 residues pruned to eliminate duplicates Z: 23 22.439 1.939 0.509 0.908 0.909 0.773 CB 1.277 23 residues pruned to eliminate duplicates Z: 24 20.589 1.918 0.334 0.867 0.957 0.696 CB 1.284 24 residues pruned to eliminate duplicates Z: 21 19.581 1.819 0.613 0.841 0.950 0.750 CB 1.171 20 residues pruned to eliminate duplicates Z: 23 21.885 1.815 0.502 0.839 0.909 0.818 CA 1.406 23 residues pruned to eliminate duplicates Z: 14 4.982 1.624 0.176 0.416 0.923 0.308 CB 0.856 14 residues pruned to eliminate duplicates Z: 10 14.024 1.761 0.585 0.851 1.000 0.667 CB 1.239 10 residues pruned to eliminate duplicates Z: 22 22.430 1.770 0.869 0.892 0.905 0.429 CB 1.175 22 residues pruned to eliminate duplicates Z: 17 21.935 1.866 0.470 0.923 0.938 0.938 CA 1.497 17 residues pruned to eliminate duplicates Z: 22 22.928 1.822 0.557 0.891 1.000 0.905 CB 1.268 22 residues pruned to eliminate duplicates Z: 22 21.099 1.908 0.598 0.792 0.905 0.810 CA 1.292 21 residues pruned to eliminate duplicates Z: 20 28.316 1.982 0.822 0.855 1.000 0.368 CB 1.327 20 residues pruned to eliminate duplicates Z: 15 24.656 2.056 0.640 0.904 1.000 0.857 CB 1.392 15 residues pruned to eliminate duplicates Z: 21 23.386 1.964 0.597 0.867 0.950 0.500 CB 1.284 21 residues pruned to eliminate duplicates Z: 23 19.784 1.802 0.617 0.776 0.955 0.864 CA 1.188 23 residues pruned to eliminate duplicates Z: 23 19.733 1.877 0.460 0.907 0.909 0.727 CB 1.200 23 residues pruned to eliminate duplicates Z: 21 20.438 1.821 0.454 0.874 0.950 0.450 CB 1.322 21 residues pruned to eliminate duplicates Z: 11 13.991 1.697 0.546 0.868 1.000 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 6 9.937 1.916 0.485 0.864 1.000 1.000 CA 1.145 7 residues pruned to eliminate duplicates Z: 16 12.797 1.886 0.418 0.685 0.867 0.667 CB 1.202 16 residues pruned to eliminate duplicates Z: 24 24.886 1.782 0.666 0.916 0.957 0.522 CB 1.290 19 residues pruned to eliminate duplicates Z: 30 19.477 1.868 0.655 0.564 0.828 0.483 CB 1.329 30 residues pruned to eliminate duplicates Z: 8 15.073 1.767 0.761 0.824 1.000 1.000 N 1.382 8 residues pruned to eliminate duplicates Z: 14 12.556 1.730 0.514 0.673 0.923 0.615 CB 1.228 14 residues pruned to eliminate duplicates Z: 20 25.919 1.901 0.610 0.883 1.000 0.474 CB 1.405 21 residues pruned to eliminate duplicates Z: 20 23.495 1.803 0.950 0.871 0.895 0.579 CA 1.250 20 residues pruned to eliminate duplicates Z: 7 4.797 1.692 -0.008 0.645 0.833 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 20 19.052 1.854 0.622 0.842 0.895 0.684 CB 1.210 20 residues pruned to eliminate duplicates Z: 8 8.529 1.760 0.520 0.442 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 39 25.062 1.824 0.497 0.706 0.921 0.474 CB 1.340 42 residues pruned to eliminate duplicates Z: 6 9.071 1.774 0.191 0.853 1.000 1.000 CB 1.418 6 residues pruned to eliminate duplicates Z: 7 13.131 1.934 0.407 0.866 1.000 0.667 CB 1.443 7 residues pruned to eliminate duplicates Z: 6 5.452 1.674 -0.108 0.841 1.000 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 19 15.676 1.835 0.470 0.772 0.889 0.444 CB 1.212 19 residues pruned to eliminate duplicates Z: 19 35.831 2.057 0.855 0.909 1.000 0.667 CB 1.570 21 residues pruned to eliminate duplicates Z: 24 26.124 1.889 0.535 0.895 0.957 0.826 CA 1.408 24 residues pruned to eliminate duplicates Z: 18 15.518 1.734 0.420 0.877 0.882 0.647 CB 1.258 18 residues pruned to eliminate duplicates Z: 26 28.691 1.898 0.611 0.899 0.920 0.760 CB 1.458 26 residues pruned to eliminate duplicates Z: 8 12.986 1.856 0.501 0.828 1.000 0.857 CB 1.326 8 residues pruned to eliminate duplicates Z: 14 15.772 1.804 0.705 0.824 0.923 0.769 CB 1.164 14 residues pruned to eliminate duplicates Z: 25 31.680 1.920 0.949 0.914 0.833 0.458 CB 1.466 25 residues pruned to eliminate duplicates Z: 11 16.365 1.953 0.774 0.775 0.900 0.300 CB 1.302 11 residues pruned to eliminate duplicates Z: 20 24.121 1.869 0.488 0.899 1.000 0.737 CB 1.422 20 residues pruned to eliminate duplicates Z: 20 22.079 1.870 0.506 0.883 0.947 0.579 CB 1.373 20 residues pruned to eliminate duplicates Z: 22 24.355 1.804 0.723 0.856 0.905 0.524 CA 1.393 22 residues pruned to eliminate duplicates Z: 10 13.050 1.799 0.480 0.823 1.000 0.889 CB 1.236 10 residues pruned to eliminate duplicates Z: 24 28.692 1.898 0.652 0.895 0.957 0.391 CB 1.430 24 residues pruned to eliminate duplicates Z: 8 9.569 1.805 0.750 0.509 0.857 0.571 CA 1.324 8 residues pruned to eliminate duplicates Z: 10 14.622 1.785 0.517 0.802 1.000 0.444 CA 1.383 10 residues pruned to eliminate duplicates Z: 6 10.414 2.047 0.565 0.856 1.000 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 27 32.853 1.853 0.798 0.859 1.000 0.731 CA 1.422 27 residues pruned to eliminate duplicates Z: 7 8.105 1.891 0.717 0.782 0.667 0.667 CA 1.192 7 residues pruned to eliminate duplicates Z: 20 19.854 1.867 0.591 0.857 1.000 0.737 CB 1.131 20 residues pruned to eliminate duplicates Z: 12 13.887 1.985 0.744 0.767 0.636 0.273 N 1.501 12 residues pruned to eliminate duplicates Z: 20 17.658 1.864 0.415 0.876 0.895 0.895 CB 1.247 20 residues pruned to eliminate duplicates Z: 24 18.250 1.902 0.659 0.876 0.870 0.391 CB 1.008 24 residues pruned to eliminate duplicates Z: 20 17.286 2.007 0.816 0.745 0.895 0.474 CB 0.977 20 residues pruned to eliminate duplicates Z: 9 12.692 1.677 0.441 0.793 1.000 0.875 CA 1.436 9 residues pruned to eliminate duplicates Z: 18 15.657 1.839 0.414 0.699 0.882 0.882 CA 1.380 18 residues pruned to eliminate duplicates Z: 16 22.160 1.861 0.826 0.889 0.867 0.667 CB 1.400 16 residues pruned to eliminate duplicates Z: 6 5.662 2.114 0.505 0.793 0.800 0.600 CB 0.769 6 residues pruned to eliminate duplicates Z: 26 30.763 1.879 0.827 0.914 0.880 0.600 CB 1.440 26 residues pruned to eliminate duplicates Z: 9 6.631 1.571 0.117 0.570 0.875 0.750 N 1.426 8 residues pruned to eliminate duplicates Z: 24 17.916 1.878 0.432 0.913 0.913 0.739 CB 1.077 24 residues pruned to eliminate duplicates Z: 7 10.608 1.728 0.261 0.870 1.000 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 6 2.785 1.388 0.730 0.290 0.600 0.400 CA 1.093 6 0.576 0.994 0.094 0.355 0.400 0.400 CB 0.693 ? Z: 15 7.376 1.682 0.151 0.802 0.857 0.500 CB 0.912 15 residues pruned to eliminate duplicates Z: 21 22.400 1.891 0.793 0.870 0.950 0.700 CB 1.135 21 residues pruned to eliminate duplicates 6 1.329 1.091 0.352 0.376 0.600 0.600 CA 0.767 ? Z: 6 3.030 1.403 1.038 0.100 0.800 0.400 C 0.987 Z: 14 15.556 1.861 0.589 0.678 0.846 0.692 CA 1.463 14 residues pruned to eliminate duplicates Z: 7 13.721 2.081 0.507 0.773 1.000 0.667 CB 1.403 7 residues pruned to eliminate duplicates Z: 22 20.882 1.883 0.621 0.851 0.952 0.571 CA 1.161 22 residues pruned to eliminate duplicates Z: 24 21.676 1.840 0.569 0.887 0.913 0.391 CB 1.237 24 residues pruned to eliminate duplicates Z: 11 10.202 1.714 0.514 0.652 0.900 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 7 3.523 1.398 0.501 0.361 0.833 0.500 CA 0.955 Z: 8 6.988 1.538 0.905 0.797 0.714 0.429 CB 0.973 8 residues pruned to eliminate duplicates Z: 20 17.842 1.790 0.568 0.757 0.947 0.632 CA 1.225 20 residues pruned to eliminate duplicates Z: 21 21.816 1.779 0.499 0.898 1.000 0.800 CA 1.309 21 residues pruned to eliminate duplicates Z: 25 22.459 1.835 0.621 0.901 0.917 0.625 CB 1.200 25 residues pruned to eliminate duplicates Z: 8 15.494 1.861 0.731 0.704 1.000 0.429 CA 1.510 8 residues pruned to eliminate duplicates Z: 22 19.289 1.759 0.347 0.867 1.000 0.762 CB 1.299 22 residues pruned to eliminate duplicates Z: 23 26.672 1.857 0.462 0.912 1.000 0.682 CB 1.483 23 residues pruned to eliminate duplicates Z: 6 3.666 1.513 0.422 0.569 0.800 0.600 CB 0.891 Using tripeptides from previous cycle as seeds Z: 21 33.279 2.027 0.581 0.896 1.000 0.800 CB 1.664 21 residues pruned to eliminate duplicates Z: 21 15.422 1.894 0.437 0.624 0.850 0.550 CB 1.326 21 residues pruned to eliminate duplicates Z: 21 29.060 1.995 0.495 0.897 0.950 0.750 CB 1.642 21 residues pruned to eliminate duplicates Z: 11 13.986 1.863 0.561 0.820 1.000 0.600 CB 1.152 11 residues pruned to eliminate duplicates Z: 22 29.285 2.034 0.752 0.761 0.905 0.667 CB 1.572 22 residues pruned to eliminate duplicates Z: 23 29.213 1.975 0.630 0.832 1.000 0.727 CB 1.453 23 residues pruned to eliminate duplicates Z: 22 30.928 1.982 0.717 0.814 0.952 0.571 CB 1.586 22 residues pruned to eliminate duplicates Z: 21 32.483 2.057 0.708 0.776 1.000 0.700 CB 1.620 21 residues pruned to eliminate duplicates Z: 22 32.191 2.027 0.809 0.761 0.952 0.524 CB 1.595 22 residues pruned to eliminate duplicates Z: 21 28.042 2.040 0.685 0.778 0.900 0.450 CB 1.585 21 residues pruned to eliminate duplicates Z: 23 22.871 1.946 0.567 0.722 0.909 0.455 CB 1.439 23 residues pruned to eliminate duplicates Z: 22 30.687 1.993 0.734 0.745 0.952 0.571 CB 1.634 22 residues pruned to eliminate duplicates Z: 22 24.032 2.000 0.619 0.748 0.810 0.524 CB 1.602 22 residues pruned to eliminate duplicates Z: 21 29.973 2.033 0.737 0.820 0.950 0.600 CB 1.515 21 residues pruned to eliminate duplicates Z: 22 28.257 1.977 0.674 0.767 0.905 0.571 CB 1.626 22 residues pruned to eliminate duplicates Z: 23 24.611 1.942 0.654 0.701 0.864 0.500 CB 1.576 23 residues pruned to eliminate duplicates Z: 23 29.176 1.966 0.766 0.739 0.955 0.636 CB 1.514 23 residues pruned to eliminate duplicates Z: 22 29.455 2.001 0.786 0.754 0.952 0.619 CB 1.506 22 residues pruned to eliminate duplicates Z: 22 30.782 2.005 0.817 0.770 0.952 0.476 CB 1.524 22 residues pruned to eliminate duplicates Z: 20 18.254 1.834 0.801 0.612 0.789 0.368 N 1.445 20 residues pruned to eliminate duplicates Z: 21 23.051 1.990 0.419 0.804 1.000 0.500 CB 1.400 21 residues pruned to eliminate duplicates Z: 23 19.993 1.928 0.496 0.795 0.909 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 21 24.459 2.012 0.524 0.797 0.950 0.650 CB 1.447 21 residues pruned to eliminate duplicates Z: 18 16.210 1.989 0.373 0.672 0.882 0.588 CB 1.392 18 residues pruned to eliminate duplicates Z: 24 21.181 1.848 0.572 0.722 0.870 0.391 CB 1.431 24 residues pruned to eliminate duplicates Z: 18 17.408 1.825 0.365 0.621 0.941 0.529 CA 1.606 18 residues pruned to eliminate duplicates Z: 24 22.363 1.881 0.508 0.785 0.957 0.652 CB 1.337 24 residues pruned to eliminate duplicates Z: 20 16.467 1.822 0.511 0.674 0.789 0.474 CB 1.481 20 residues pruned to eliminate duplicates Z: 23 21.656 1.872 0.528 0.760 0.909 0.545 CB 1.410 23 residues pruned to eliminate duplicates Z: 21 27.205 1.982 0.671 0.805 0.950 0.600 CB 1.482 20 residues pruned to eliminate duplicates Z: 21 27.331 1.939 0.655 0.831 1.000 0.600 CB 1.431 21 residues pruned to eliminate duplicates Z: 22 18.736 1.921 0.393 0.752 0.952 0.524 CB 1.282 22 residues pruned to eliminate duplicates Z: 21 26.411 1.992 0.474 0.837 1.000 0.700 CB 1.504 22 residues pruned to eliminate duplicates Z: 20 22.894 1.942 0.349 0.844 1.000 0.684 CB 1.492 20 residues pruned to eliminate duplicates Z: 20 21.187 1.965 0.398 0.826 0.947 0.895 CB 1.409 20 residues pruned to eliminate duplicates Z: 7 9.307 1.960 0.661 0.698 0.833 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 8.663 1.962 0.759 0.632 0.833 0.667 CB 1.086 8 residues pruned to eliminate duplicates Z: 9 14.544 1.947 0.856 0.888 1.000 0.500 CB 1.025 8 residues pruned to eliminate duplicates Z: 22 25.870 1.917 0.588 0.822 1.000 0.667 CB 1.403 22 residues pruned to eliminate duplicates Z: 23 18.003 1.806 0.499 0.660 0.909 0.636 CA 1.345 19 residues pruned to eliminate duplicates Z: 21 22.024 1.789 0.449 0.896 0.950 0.800 CA 1.432 21 residues pruned to eliminate duplicates Z: 23 19.025 1.801 0.379 0.784 0.955 0.773 CB 1.333 22 residues pruned to eliminate duplicates Z: 21 23.016 1.837 0.479 0.860 1.000 0.800 CB 1.393 21 residues pruned to eliminate duplicates Z: 21 18.882 1.871 0.355 0.797 0.950 0.700 CB 1.352 21 residues pruned to eliminate duplicates Z: 36 25.197 1.898 0.490 0.782 0.943 0.629 CB 1.246 40 residues pruned to eliminate duplicates Z: 21 22.883 1.854 0.554 0.834 0.900 0.650 CB 1.480 21 residues pruned to eliminate duplicates Z: 24 13.631 1.634 0.455 0.609 0.870 0.652 CA 1.239 24 residues pruned to eliminate duplicates Z: 15 19.992 1.896 0.517 0.827 0.929 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 14 20.476 1.955 0.314 0.895 1.000 0.846 CB 1.586 14 residues pruned to eliminate duplicates Z: 18 24.286 1.941 0.431 0.882 1.000 0.529 CB 1.535 18 residues pruned to eliminate duplicates Z: 15 18.545 1.923 0.388 0.835 0.929 0.571 CB 1.499 15 residues pruned to eliminate duplicates Z: 20 23.894 1.908 0.436 0.860 1.000 0.842 CB 1.471 20 residues pruned to eliminate duplicates Z: 9 6.131 1.818 0.277 0.563 0.750 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 21 19.094 1.838 0.476 0.817 0.900 0.550 CB 1.328 21 residues pruned to eliminate duplicates Z: 21 8.846 1.768 0.375 0.493 0.650 0.400 CB 1.261 21 residues pruned to eliminate duplicates Z: 10 5.290 1.722 0.348 0.493 0.778 0.444 CB 0.983 10 residues pruned to eliminate duplicates Z: 21 9.154 1.810 0.386 0.515 0.750 0.400 CB 1.072 21 residues pruned to eliminate duplicates Z: 8 11.388 1.845 0.378 0.701 1.000 0.714 CB 1.410 8 residues pruned to eliminate duplicates Z: 19 11.932 1.799 0.587 0.640 0.778 0.389 CB 1.111 19 residues pruned to eliminate duplicates Z: 16 17.132 1.964 0.698 0.775 1.000 0.600 CB 1.041 16 residues pruned to eliminate duplicates Z: 12 8.595 1.816 0.476 0.604 1.000 0.545 CB 0.876 12 residues pruned to eliminate duplicates Z: 27 25.640 2.034 0.618 0.755 0.923 0.731 CB 1.320 27 residues pruned to eliminate duplicates Z: 9 9.943 1.924 0.614 0.736 1.000 0.500 CB 0.916 9 residues pruned to eliminate duplicates Z: 26 35.215 2.104 0.766 0.799 1.000 0.720 CB 1.459 26 residues pruned to eliminate duplicates Z: 27 28.028 2.059 0.822 0.738 0.923 0.731 CB 1.282 27 residues pruned to eliminate duplicates Z: 26 31.921 2.091 0.714 0.793 0.960 0.680 CB 1.435 27 residues pruned to eliminate duplicates Z: 19 21.917 2.034 0.565 0.861 0.944 0.722 CA 1.263 19 residues pruned to eliminate duplicates Z: 28 30.064 2.073 0.790 0.738 0.963 0.667 CB 1.308 28 residues pruned to eliminate duplicates Z: 26 32.403 2.094 0.699 0.774 1.000 0.720 CA 1.430 26 residues pruned to eliminate duplicates Z: 21 22.431 1.991 0.888 0.798 0.950 0.850 CB 1.082 21 residues pruned to eliminate duplicates Z: 28 25.460 2.058 0.753 0.744 0.926 0.630 CB 1.179 28 residues pruned to eliminate duplicates Z: 17 17.752 1.983 0.540 0.724 1.000 0.500 CB 1.188 17 residues pruned to eliminate duplicates Z: 27 19.660 1.951 0.787 0.586 0.885 0.538 CB 1.151 27 residues pruned to eliminate duplicates Z: 27 26.968 2.032 0.758 0.728 0.885 0.692 CB 1.363 27 residues pruned to eliminate duplicates Z: 23 28.682 1.952 0.802 0.719 1.000 0.636 CA 1.426 23 residues pruned to eliminate duplicates Z: 28 27.276 2.057 0.750 0.749 0.926 0.778 CB 1.261 28 residues pruned to eliminate duplicates Z: 28 31.453 2.069 0.791 0.750 1.000 0.741 CB 1.307 28 residues pruned to eliminate duplicates Z: 27 31.727 2.077 0.751 0.764 1.000 0.692 CB 1.353 27 residues pruned to eliminate duplicates Z: 42 30.356 1.939 0.776 0.670 0.902 0.610 CB 1.304 42 residues pruned to eliminate duplicates Z: 40 32.462 2.045 0.621 0.738 0.949 0.641 CB 1.336 40 residues pruned to eliminate duplicates Z: 22 26.549 2.076 0.841 0.679 0.952 0.667 CB 1.350 22 residues pruned to eliminate duplicates Z: 28 22.083 2.062 0.727 0.693 0.852 0.593 CB 1.174 28 residues pruned to eliminate duplicates Z: 29 25.969 2.010 0.766 0.679 0.929 0.464 CB 1.263 29 residues pruned to eliminate duplicates Z: 26 25.213 2.076 0.743 0.740 0.880 0.480 CB 1.277 26 residues pruned to eliminate duplicates Z: 44 35.747 2.050 0.771 0.737 0.907 0.698 CB 1.338 44 residues pruned to eliminate duplicates Z: 28 22.350 2.065 0.788 0.691 0.778 0.407 CB 1.257 28 residues pruned to eliminate duplicates Z: 43 31.771 2.040 0.716 0.745 0.857 0.548 CB 1.312 43 residues pruned to eliminate duplicates Z: 43 34.791 2.026 0.636 0.747 0.905 0.643 CB 1.436 39 residues pruned to eliminate duplicates Z: 24 19.158 1.897 0.312 0.895 0.957 0.783 CB 1.203 24 residues pruned to eliminate duplicates Z: 44 32.269 2.071 0.668 0.737 0.884 0.651 CB 1.303 44 residues pruned to eliminate duplicates Z: 44 33.060 2.042 0.618 0.736 0.907 0.628 CB 1.361 44 residues pruned to eliminate duplicates Z: 16 26.289 2.037 0.681 0.848 1.000 0.800 CB 1.470 16 residues pruned to eliminate duplicates Z: 17 28.428 2.095 0.649 0.925 1.000 0.938 CB 1.443 17 residues pruned to eliminate duplicates Z: 16 21.267 2.059 0.405 0.858 1.000 0.800 CB 1.399 16 residues pruned to eliminate duplicates Z: 50 37.774 2.033 0.745 0.786 0.918 0.633 CB 1.288 51 residues pruned to eliminate duplicates Z: 22 24.941 1.974 0.524 0.905 0.952 0.762 CB 1.352 22 residues pruned to eliminate duplicates Z: 23 26.566 1.931 0.750 0.838 1.000 0.591 CB 1.253 23 residues pruned to eliminate duplicates Z: 21 19.663 1.970 0.791 0.903 0.850 0.450 CB 1.045 21 residues pruned to eliminate duplicates Z: 46 35.271 1.972 0.898 0.682 0.889 0.444 CB 1.337 46 residues pruned to eliminate duplicates Z: 18 16.333 1.913 0.611 0.756 0.882 0.294 CB 1.159 17 residues pruned to eliminate duplicates Z: 23 18.464 1.916 0.669 0.885 0.818 0.455 CB 1.086 23 residues pruned to eliminate duplicates Z: 20 19.206 1.869 0.722 0.857 0.842 0.526 CB 1.198 20 residues pruned to eliminate duplicates Z: 16 12.720 1.905 0.451 0.894 0.867 0.667 CB 0.983 16 residues pruned to eliminate duplicates Z: 22 24.624 2.013 0.620 0.912 0.952 0.619 CB 1.225 22 residues pruned to eliminate duplicates Z: 51 35.117 2.030 0.734 0.768 0.880 0.520 CB 1.264 51 residues pruned to eliminate duplicates Z: 22 28.193 1.968 0.842 0.887 0.952 0.476 CB 1.285 22 residues pruned to eliminate duplicates Z: 11 9.252 1.790 0.196 0.864 0.900 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 22 15.508 1.807 0.514 0.694 0.857 0.524 CB 1.209 22 residues pruned to eliminate duplicates Z: 50 40.142 2.012 0.896 0.802 0.918 0.490 CB 1.257 50 residues pruned to eliminate duplicates Z: 8 7.332 1.850 0.571 0.315 0.857 0.714 CB 1.364 9 residues pruned to eliminate duplicates Z: 26 24.929 1.848 0.607 0.817 1.000 0.760 CA 1.275 26 residues pruned to eliminate duplicates Z: 22 23.312 2.005 0.664 0.759 0.952 0.714 CA 1.272 22 residues pruned to eliminate duplicates Z: 12 12.430 2.005 0.516 0.597 0.909 0.545 CA 1.236 12 residues pruned to eliminate duplicates Z: 29 25.893 1.908 0.627 0.684 0.929 0.679 CA 1.434 29 residues pruned to eliminate duplicates Z: 27 27.449 1.938 0.605 0.735 0.962 0.769 CA 1.457 27 residues pruned to eliminate duplicates Z: 25 29.100 1.969 0.726 0.745 1.000 0.583 CA 1.404 24 residues pruned to eliminate duplicates Z: 18 24.681 1.941 0.871 0.888 0.882 0.529 CA 1.346 18 residues pruned to eliminate duplicates Z: 31 26.048 1.871 0.703 0.683 0.900 0.433 CB 1.402 31 residues pruned to eliminate duplicates Z: 28 25.706 1.899 0.744 0.746 0.889 0.630 CA 1.349 28 residues pruned to eliminate duplicates Z: 16 25.041 1.920 0.949 0.831 1.000 0.533 CA 1.299 16 residues pruned to eliminate duplicates Z: 24 28.958 1.971 0.895 0.703 0.870 0.435 CB 1.545 24 residues pruned to eliminate duplicates Z: 22 18.064 1.806 0.636 0.688 0.810 0.619 CB 1.387 22 residues pruned to eliminate duplicates Z: 19 27.646 1.823 0.898 0.892 1.000 0.722 CB 1.353 19 residues pruned to eliminate duplicates Z: 25 19.038 1.829 0.599 0.620 0.875 0.625 CB 1.356 25 residues pruned to eliminate duplicates Z: 28 25.783 1.909 0.743 0.704 0.889 0.556 CB 1.393 28 residues pruned to eliminate duplicates Z: 28 25.512 1.839 0.642 0.673 0.889 0.519 CB 1.560 28 residues pruned to eliminate duplicates Z: 19 23.716 1.829 0.919 0.790 0.889 0.500 CB 1.389 18 residues pruned to eliminate duplicates Z: 23 22.590 1.868 0.866 0.846 0.773 0.273 CB 1.328 23 residues pruned to eliminate duplicates Z: 19 20.551 1.811 0.787 0.745 0.833 0.667 CB 1.443 19 residues pruned to eliminate duplicates Z: 32 27.146 1.902 0.704 0.732 0.839 0.613 CB 1.456 32 residues pruned to eliminate duplicates Z: 19 24.203 1.767 0.790 0.867 0.944 0.500 CB 1.397 19 residues pruned to eliminate duplicates Z: 9 9.408 1.610 0.760 0.640 0.875 0.375 O 1.177 9 residues pruned to eliminate duplicates Z: 29 30.482 1.860 0.823 0.715 0.929 0.571 CB 1.505 29 residues pruned to eliminate duplicates Z: 9 7.788 1.516 0.593 0.683 0.875 0.625 O 1.101 9 residues pruned to eliminate duplicates Z: 26 33.009 1.894 0.855 0.871 0.920 0.560 CA 1.490 26 residues pruned to eliminate duplicates Z: 11 6.594 1.571 0.539 0.532 0.700 0.400 CA 1.194 11 residues pruned to eliminate duplicates Z: 29 26.421 1.934 0.671 0.739 0.929 0.607 CB 1.342 24 residues pruned to eliminate duplicates Z: 6 4.617 1.491 0.149 0.748 1.000 0.400 CB 0.966 6 residues pruned to eliminate duplicates Z: 9 3.185 1.753 -0.009 0.493 0.750 0.625 CB 0.870 9 residues pruned to eliminate duplicates Z: 9 7.569 1.820 0.103 0.687 0.875 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 8 6.410 1.856 0.117 0.598 0.857 0.714 CB 1.242 8 residues pruned to eliminate duplicates Z: 13 4.441 1.618 0.173 0.445 0.667 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 31 25.600 1.952 0.619 0.710 0.933 0.700 CB 1.310 31 residues pruned to eliminate duplicates Z: 17 17.520 2.019 0.341 0.748 0.938 0.625 CA 1.383 17 residues pruned to eliminate duplicates Z: 21 16.964 1.836 0.525 0.651 0.900 0.600 CA 1.307 21 residues pruned to eliminate duplicates Z: 16 13.915 2.063 0.028 0.816 0.933 0.800 CA 1.379 16 residues pruned to eliminate duplicates Z: 15 15.758 2.115 0.284 0.845 0.857 0.714 CA 1.344 15 residues pruned to eliminate duplicates Z: 17 14.016 2.044 0.076 0.764 0.938 0.562 CA 1.344 17 residues pruned to eliminate duplicates Z: 16 16.519 2.046 0.285 0.784 0.867 0.800 CA 1.459 16 residues pruned to eliminate duplicates Z: 10 10.792 2.015 0.128 0.702 1.000 0.889 CA 1.317 10 residues pruned to eliminate duplicates Z: 18 13.786 1.821 0.473 0.614 0.941 0.647 CA 1.188 18 residues pruned to eliminate duplicates Z: 16 20.217 2.069 0.467 0.876 0.933 0.867 CA 1.339 16 residues pruned to eliminate duplicates Z: 12 16.353 1.961 0.570 0.699 1.000 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 8 9.804 2.030 0.853 0.759 0.857 0.714 CB 0.913 8 residues pruned to eliminate duplicates Z: 17 18.846 2.029 0.518 0.818 0.875 0.750 CA 1.326 17 residues pruned to eliminate duplicates Z: 8 15.238 2.086 0.964 0.828 1.000 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 9 15.313 1.962 0.939 0.662 1.000 0.375 CB 1.225 9 residues pruned to eliminate duplicates Z: 34 28.426 1.952 0.623 0.761 0.939 0.697 CB 1.318 34 residues pruned to eliminate duplicates Z: 21 20.583 1.910 0.588 0.860 0.950 0.450 CB 1.174 21 residues pruned to eliminate duplicates Z: 28 23.073 1.904 0.715 0.754 0.926 0.519 CB 1.171 28 residues pruned to eliminate duplicates Z: 23 20.553 1.804 0.777 0.855 0.909 0.455 CB 1.109 23 residues pruned to eliminate duplicates Z: 33 24.493 1.935 0.706 0.752 0.906 0.562 CB 1.156 33 residues pruned to eliminate duplicates Z: 31 19.654 1.870 0.650 0.637 0.867 0.400 CB 1.180 31 residues pruned to eliminate duplicates Z: 13 18.257 1.759 0.782 0.701 1.000 0.750 CB 1.400 13 residues pruned to eliminate duplicates Z: 10 12.413 1.965 0.732 0.678 0.889 0.556 CB 1.160 10 residues pruned to eliminate duplicates Z: 16 14.187 1.809 0.705 0.602 0.867 0.600 CB 1.244 16 residues pruned to eliminate duplicates Z: 13 16.896 1.941 0.632 0.719 1.000 0.500 CB 1.264 14 residues pruned to eliminate duplicates Z: 9 19.106 1.995 0.957 0.822 1.000 0.875 CB 1.309 9 residues pruned to eliminate duplicates Z: 10 10.918 1.816 0.649 0.778 0.778 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 13 12.118 1.845 0.603 0.631 0.833 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 29 21.462 1.922 0.621 0.741 0.893 0.429 CB 1.175 29 residues pruned to eliminate duplicates Z: 19 12.798 1.755 0.680 0.530 0.889 0.389 CB 1.118 19 residues pruned to eliminate duplicates Z: 16 19.277 1.839 0.786 0.694 1.000 0.400 CB 1.269 16 residues pruned to eliminate duplicates Z: 14 14.766 1.856 0.793 0.658 0.846 0.538 CB 1.256 14 residues pruned to eliminate duplicates Z: 13 9.117 1.555 0.637 0.502 0.917 0.500 N 1.126 11 residues pruned to eliminate duplicates Z: 7 10.015 1.814 0.300 0.743 1.000 0.833 N 1.394 7 residues pruned to eliminate duplicates Z: 19 9.709 1.660 0.505 0.441 0.833 0.667 CB 1.168 23 residues pruned to eliminate duplicates Z: 9 14.752 1.730 0.710 0.734 1.000 0.875 N 1.429 10 residues pruned to eliminate duplicates Z: 9 8.890 1.653 0.308 0.739 1.000 0.500 N 1.173 9 residues pruned to eliminate duplicates Z: 14 8.399 1.672 0.484 0.392 0.769 0.538 CB 1.368 14 residues pruned to eliminate duplicates Z: 12 8.604 1.728 0.294 0.531 0.818 0.455 N 1.375 12 residues pruned to eliminate duplicates Z: 13 7.801 1.543 0.253 0.519 0.917 0.500 N 1.247 13 residues pruned to eliminate duplicates Z: 12 12.449 1.698 0.495 0.566 1.000 0.636 N 1.386 12 residues pruned to eliminate duplicates Z: 8 10.755 1.917 0.572 0.637 0.857 0.429 CA 1.383 8 residues pruned to eliminate duplicates Z: 15 18.112 1.902 0.539 0.774 0.857 0.571 CB 1.514 15 residues pruned to eliminate duplicates Z: 10 9.648 1.927 0.545 0.587 0.778 0.000 CB 1.278 10 residues pruned to eliminate duplicates Z: 9 8.682 1.704 0.363 0.552 0.875 0.375 O 1.436 9 residues pruned to eliminate duplicates Z: 12 16.347 2.000 0.504 0.889 0.818 0.727 CA 1.443 12 residues pruned to eliminate duplicates Z: 14 23.114 1.911 0.554 0.852 1.000 0.769 CA 1.597 14 residues pruned to eliminate duplicates Z: 14 20.857 1.987 0.342 0.842 1.000 0.462 CB 1.617 14 residues pruned to eliminate duplicates Z: 11 12.952 1.872 0.582 0.695 0.800 0.500 CB 1.446 11 residues pruned to eliminate duplicates Z: 14 23.880 2.021 0.491 0.927 0.923 0.692 CA 1.669 14 residues pruned to eliminate duplicates Z: 8 14.455 2.067 0.308 0.807 0.857 0.429 CA 1.805 8 residues pruned to eliminate duplicates Z: 25 15.115 1.727 0.436 0.608 0.875 0.583 CB 1.283 25 residues pruned to eliminate duplicates Z: 17 15.363 1.794 0.303 0.783 0.938 0.625 CA 1.365 17 residues pruned to eliminate duplicates Z: 16 19.138 1.946 0.331 0.808 0.933 0.733 CA 1.562 16 residues pruned to eliminate duplicates Z: 21 24.796 1.890 0.533 0.781 1.000 0.550 CB 1.495 21 residues pruned to eliminate duplicates Z: 25 16.473 1.824 0.445 0.612 0.792 0.500 CB 1.449 25 residues pruned to eliminate duplicates Z: 16 19.898 1.913 0.391 0.807 1.000 0.600 CB 1.478 16 residues pruned to eliminate duplicates Z: 28 11.955 1.750 0.432 0.625 0.704 0.556 CB 1.159 28 residues pruned to eliminate duplicates Z: 15 13.218 1.834 0.354 0.742 1.000 0.429 CB 1.145 15 residues pruned to eliminate duplicates Z: 18 7.467 1.663 0.341 0.618 0.765 0.588 CB 0.950 18 residues pruned to eliminate duplicates Z: 25 19.619 1.887 0.413 0.826 0.833 0.625 CB 1.359 25 residues pruned to eliminate duplicates Z: 28 17.210 1.765 0.470 0.659 0.889 0.593 CB 1.239 28 residues pruned to eliminate duplicates Z: 26 22.964 1.871 0.483 0.750 0.920 0.600 CB 1.439 26 residues pruned to eliminate duplicates Z: 24 19.455 1.838 0.496 0.773 0.870 0.522 CB 1.332 24 residues pruned to eliminate duplicates Z: 26 22.594 1.812 0.649 0.807 0.920 0.520 CB 1.257 26 residues pruned to eliminate duplicates Z: 19 13.459 1.671 0.676 0.661 0.889 0.556 CB 1.097 19 residues pruned to eliminate duplicates Z: 27 23.151 1.837 0.489 0.752 0.962 0.577 CB 1.379 27 residues pruned to eliminate duplicates Z: 22 14.106 1.711 0.560 0.586 0.905 0.571 CB 1.174 22 residues pruned to eliminate duplicates Z: 26 26.916 1.884 0.628 0.806 0.960 0.480 CB 1.400 26 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 50 B: 32 C: 31 D: 59 E: 48 CC for partial structure against native data = 32.02 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.463, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.526, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.647, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 34.231 2.029 0.783 0.879 0.950 0.600 CB 1.616 B: 22 35.295 2.056 0.799 0.918 1.000 0.762 CB 1.468 21 residues pruned to eliminate duplicates C: 25 29.261 1.935 0.519 0.892 1.000 0.792 CA 1.460 D: 16 10.452 1.761 0.471 0.782 0.800 0.733 CB 1.015 E: 26 19.639 1.908 0.732 0.678 0.880 0.480 CB 1.147 14 residues pruned to eliminate duplicates F: 9 8.775 1.819 0.528 0.810 0.875 0.750 CB 0.974 9 residues pruned to eliminate duplicates G: 22 35.921 2.046 0.718 0.916 1.000 0.762 CB 1.575 22 residues pruned to eliminate duplicates H: 15 14.485 1.886 0.424 0.805 0.857 0.714 CA 1.289 I: 14 9.388 1.754 0.148 0.848 1.000 0.769 CB 0.959 14 residues pruned to eliminate duplicates J: 22 38.660 2.071 0.860 0.897 1.000 0.571 CB 1.568 22 residues pruned to eliminate duplicates K: 10 16.780 1.914 0.465 0.847 1.000 0.778 CB 1.481 L: 19 23.180 2.052 0.864 0.850 0.778 0.444 CB 1.360 19 residues pruned to eliminate duplicates M: 22 39.092 2.058 0.891 0.918 0.952 0.571 CB 1.624 22 residues pruned to eliminate duplicates N: 33 24.722 1.894 0.413 0.717 0.906 0.812 CA 1.480 27 residues pruned to eliminate duplicates O: 22 32.323 2.040 0.744 0.875 0.952 0.381 CB 1.515 22 residues pruned to eliminate duplicates P: 18 21.214 1.942 0.334 0.925 0.882 0.706 CB 1.579 Q: 11 16.284 1.819 0.393 0.850 1.000 0.600 CA 1.504 8 residues pruned to eliminate duplicates R: 19 16.063 1.914 0.310 0.831 0.944 0.611 CB 1.201 S: 22 22.383 1.890 0.392 0.904 0.905 0.714 CB 1.461 18 residues pruned to eliminate duplicates T: 19 14.028 1.851 0.367 0.849 0.889 0.444 CB 1.089 12 residues pruned to eliminate duplicates U: 22 29.925 1.990 0.434 0.917 1.000 0.905 CB 1.615 22 residues pruned to eliminate duplicates V: 22 31.593 2.010 0.594 0.933 0.952 0.857 CB 1.577 22 residues pruned to eliminate duplicates W: 22 35.514 2.006 0.889 0.897 0.952 0.429 CB 1.538 22 residues pruned to eliminate duplicates X: 13 9.816 1.994 0.211 0.499 1.000 0.833 CA 1.175 13 residues pruned to eliminate duplicates Y: 18 28.110 1.941 0.574 0.900 1.000 0.706 CA 1.594 22 residues pruned to eliminate duplicates Z: 26 32.599 1.946 0.714 0.891 0.960 0.560 CA 1.464 31 residues pruned to eliminate duplicates Z: 20 19.541 1.881 0.310 0.888 0.947 0.684 CB 1.384 19 residues pruned to eliminate duplicates Z: 22 27.134 2.020 0.832 0.902 0.810 0.429 CB 1.409 22 residues pruned to eliminate duplicates Z: 24 20.444 1.887 0.371 0.917 0.957 0.870 CB 1.216 19 residues pruned to eliminate duplicates Z: 21 16.888 1.749 0.568 0.823 0.850 0.550 CB 1.224 15 residues pruned to eliminate duplicates Z: 7 10.302 1.990 0.853 0.717 0.833 0.333 CB 1.125 Z: 16 20.298 2.015 0.491 0.902 1.000 0.867 CA 1.244 16 residues pruned to eliminate duplicates Z: 19 14.601 1.799 0.446 0.820 0.889 0.333 CB 1.128 19 residues pruned to eliminate duplicates Z: 19 21.888 1.866 0.419 0.876 0.944 0.667 CB 1.499 14 residues pruned to eliminate duplicates Z: 21 18.193 1.885 0.343 0.881 0.950 0.500 CB 1.224 21 residues pruned to eliminate duplicates Z: 6 5.314 2.070 0.401 0.827 0.800 0.800 CB 0.772 6 residues pruned to eliminate duplicates Z: 20 17.506 1.843 0.780 0.868 0.947 0.684 CB 0.945 Z: 25 30.778 1.964 0.571 0.909 0.958 0.792 CA 1.508 25 residues pruned to eliminate duplicates Z: 15 14.866 1.917 0.337 0.851 0.929 0.714 CB 1.235 15 residues pruned to eliminate duplicates Z: 22 40.644 2.053 0.811 0.943 1.000 0.667 CB 1.653 22 residues pruned to eliminate duplicates Z: 22 30.380 1.891 0.641 0.898 1.000 0.952 CA 1.528 22 residues pruned to eliminate duplicates Z: 14 18.192 1.948 0.712 0.892 1.000 0.692 CB 1.087 18 residues pruned to eliminate duplicates Z: 19 20.444 1.880 0.476 0.866 1.000 0.722 CB 1.272 20 residues pruned to eliminate duplicates Z: 10 13.304 1.840 0.329 0.880 1.000 0.889 CA 1.315 12 residues pruned to eliminate duplicates Z: 18 22.745 2.025 0.782 0.692 0.941 0.529 CB 1.363 18 residues pruned to eliminate duplicates Z: 17 14.727 1.978 -0.063 0.916 1.000 0.875 CB 1.403 17 residues pruned to eliminate duplicates Z: 9 12.591 1.907 0.236 0.855 0.875 0.375 CB 1.593 9 residues pruned to eliminate duplicates Z: 25 26.794 1.965 0.536 0.896 0.917 0.708 CA 1.417 25 residues pruned to eliminate duplicates Z: 31 33.780 2.008 0.687 0.778 1.000 0.667 CB 1.425 31 residues pruned to eliminate duplicates Z: 7 13.105 1.998 0.537 0.882 1.000 1.000 CB 1.261 7 residues pruned to eliminate duplicates Z: 8 13.077 1.780 0.598 0.821 1.000 0.714 CB 1.316 Z: 23 17.155 1.907 0.385 0.857 0.909 0.455 CB 1.122 23 residues pruned to eliminate duplicates Z: 9 10.925 1.704 0.576 0.766 1.000 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 24 20.057 1.909 0.376 0.893 0.957 0.870 CB 1.194 24 residues pruned to eliminate duplicates Z: 24 34.396 1.927 0.728 0.907 0.957 0.478 CB 1.601 24 residues pruned to eliminate duplicates Z: 11 15.187 1.892 0.455 0.892 1.000 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 26 29.222 1.915 0.538 0.914 0.960 0.880 CA 1.462 26 residues pruned to eliminate duplicates Z: 7 8.948 1.691 0.362 0.769 1.000 0.667 CA 1.250 Z: 29 21.649 1.818 0.278 0.869 0.964 0.750 CA 1.334 27 residues pruned to eliminate duplicates Z: 22 20.351 1.839 0.388 0.872 1.000 0.619 CB 1.269 22 residues pruned to eliminate duplicates Z: 20 29.432 2.056 0.699 0.899 0.895 0.684 CB 1.544 20 residues pruned to eliminate duplicates Z: 22 35.525 2.054 0.644 0.922 1.000 0.810 CB 1.615 22 residues pruned to eliminate duplicates Z: 20 20.049 1.776 0.510 0.835 0.895 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 20 23.661 1.921 0.439 0.900 0.947 0.737 CA 1.480 20 residues pruned to eliminate duplicates Z: 19 17.148 1.663 0.647 0.871 1.000 0.778 CB 1.076 19 residues pruned to eliminate duplicates Z: 22 15.488 1.898 0.119 0.905 0.952 0.952 CB 1.189 22 residues pruned to eliminate duplicates Z: 26 25.413 1.902 0.336 0.895 0.960 0.800 CA 1.494 26 residues pruned to eliminate duplicates Z: 21 17.398 1.804 0.415 0.849 0.900 0.650 CB 1.255 16 residues pruned to eliminate duplicates Z: 19 23.938 1.872 0.572 0.860 1.000 0.667 CB 1.410 19 residues pruned to eliminate duplicates Z: 8 10.571 1.771 0.345 0.826 1.000 0.857 N 1.265 8 residues pruned to eliminate duplicates Z: 22 31.241 2.050 0.498 0.896 1.000 0.714 CB 1.591 22 residues pruned to eliminate duplicates Z: 23 27.511 1.951 0.392 0.910 1.000 0.727 CB 1.532 23 residues pruned to eliminate duplicates Z: 12 8.718 1.960 0.477 0.462 0.727 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 17 15.411 1.712 0.541 0.837 1.000 0.875 CB 1.092 17 residues pruned to eliminate duplicates Z: 22 21.965 1.886 0.481 0.875 0.905 0.524 CA 1.379 22 residues pruned to eliminate duplicates Z: 13 13.190 1.753 0.629 0.868 0.833 0.500 CB 1.169 13 residues pruned to eliminate duplicates Z: 6 7.809 1.810 0.038 0.859 1.000 1.000 CA 1.368 6 residues pruned to eliminate duplicates Z: 8 13.078 1.773 0.388 0.891 1.000 0.857 N 1.444 8 residues pruned to eliminate duplicates Z: 21 26.306 1.890 0.547 0.904 0.950 0.750 CB 1.509 21 residues pruned to eliminate duplicates Z: 10 11.964 1.739 0.379 0.775 1.000 0.667 CB 1.304 8 residues pruned to eliminate duplicates Z: 8 10.464 1.792 0.561 0.813 0.857 0.714 CA 1.257 8 residues pruned to eliminate duplicates Z: 10 17.364 1.977 0.487 0.865 0.889 0.778 CA 1.622 10 residues pruned to eliminate duplicates Z: 21 35.528 2.053 0.785 0.888 0.950 0.700 CB 1.644 21 residues pruned to eliminate duplicates Z: 19 17.345 1.859 0.237 0.847 0.944 0.500 CB 1.398 19 residues pruned to eliminate duplicates Z: 6 2.765 1.732 -0.005 0.383 0.800 0.600 CB 1.016 Z: 22 27.316 1.865 0.591 0.884 1.000 0.476 CB 1.451 22 residues pruned to eliminate duplicates Z: 18 10.821 1.834 0.211 0.801 0.824 0.588 CB 1.104 18 residues pruned to eliminate duplicates Z: 7 12.244 1.892 0.743 0.695 0.833 0.333 CB 1.522 7 residues pruned to eliminate duplicates Z: 19 20.321 1.838 0.622 0.848 0.944 0.667 CB 1.262 19 residues pruned to eliminate duplicates Z: 20 20.066 1.810 0.691 0.826 1.000 0.684 CB 1.135 15 residues pruned to eliminate duplicates Z: 22 33.373 2.045 0.718 0.905 0.952 0.524 CB 1.549 22 residues pruned to eliminate duplicates Z: 6 6.850 1.624 0.156 0.717 1.000 0.600 O 1.341 Z: 17 22.094 1.817 0.622 0.913 1.000 0.875 CB 1.327 17 residues pruned to eliminate duplicates Z: 13 10.240 1.911 0.314 0.521 0.750 0.500 CB 1.537 13 residues pruned to eliminate duplicates Z: 20 14.815 1.756 0.432 0.837 0.895 0.684 CB 1.130 20 residues pruned to eliminate duplicates Z: 13 18.546 1.786 0.815 0.866 1.000 0.917 CA 1.209 13 residues pruned to eliminate duplicates Z: 8 10.746 1.860 0.126 0.853 1.000 0.857 CB 1.433 8 residues pruned to eliminate duplicates Z: 28 27.761 1.894 0.730 0.878 0.852 0.407 CB 1.388 28 residues pruned to eliminate duplicates Z: 16 21.370 2.074 0.732 0.891 0.933 0.733 CB 1.184 16 residues pruned to eliminate duplicates Z: 7 10.717 1.714 0.517 0.870 1.000 0.833 CA 1.227 7 residues pruned to eliminate duplicates Z: 19 21.446 1.970 0.668 0.839 0.889 0.611 CB 1.293 19 residues pruned to eliminate duplicates Z: 6 7.560 1.387 0.553 0.876 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 10 9.014 1.729 0.540 0.704 0.778 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 21 18.937 1.833 0.471 0.885 1.000 0.650 CB 1.134 21 residues pruned to eliminate duplicates Z: 20 14.882 1.785 0.319 0.830 0.947 0.684 CB 1.150 20 residues pruned to eliminate duplicates Z: 15 6.219 1.822 0.394 0.281 0.643 0.357 CB 1.303 15 residues pruned to eliminate duplicates Z: 8 4.541 1.576 0.333 0.540 0.714 0.429 C 1.100 Z: 13 18.039 1.862 0.547 0.832 1.000 0.417 CB 1.357 13 residues pruned to eliminate duplicates Z: 20 19.053 1.880 0.348 0.881 0.947 0.632 CB 1.319 20 residues pruned to eliminate duplicates Z: 20 17.847 1.865 0.704 0.837 1.000 0.526 CB 0.964 20 residues pruned to eliminate duplicates Z: 7 4.022 1.472 0.279 0.550 0.833 0.667 CB 0.997 6 residues pruned to eliminate duplicates Z: 20 19.500 1.887 0.754 0.829 0.947 0.737 CB 1.074 20 residues pruned to eliminate duplicates Z: 18 22.850 1.916 0.698 0.876 0.824 0.529 CB 1.504 18 residues pruned to eliminate duplicates Z: 6 6.005 1.616 -0.043 0.871 1.000 1.000 O 1.267 5 residues pruned to eliminate duplicates Z: 6 5.840 1.645 0.384 0.477 0.800 0.800 N 1.468 6 residues pruned to eliminate duplicates Z: 25 23.571 1.903 0.385 0.865 0.917 0.833 CA 1.459 25 residues pruned to eliminate duplicates Z: 10 9.356 1.679 0.301 0.762 0.889 0.778 CA 1.272 8 residues pruned to eliminate duplicates Z: 11 9.384 1.792 0.281 0.860 0.900 0.500 CB 1.056 11 residues pruned to eliminate duplicates Z: 25 29.795 1.924 0.613 0.923 0.958 0.625 CA 1.437 27 residues pruned to eliminate duplicates Z: 6 8.301 1.746 0.200 0.864 1.000 0.400 CA 1.299 6 residues pruned to eliminate duplicates Z: 18 23.155 1.882 0.408 0.923 1.000 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 12 13.659 1.789 0.614 0.834 0.818 0.636 CB 1.307 12 residues pruned to eliminate duplicates 7 1.672 1.543 0.766 0.240 0.333 0.333 CB 1.016 ? Z: 26 32.670 1.893 0.821 0.881 0.960 0.360 CA 1.429 26 residues pruned to eliminate duplicates Z: 11 12.785 1.847 0.726 0.909 1.000 0.900 CB 0.901 11 residues pruned to eliminate duplicates Z: 15 14.975 1.837 0.644 0.847 0.714 0.500 CA 1.377 15 residues pruned to eliminate duplicates Z: 23 23.737 1.899 0.715 0.915 0.773 0.409 CB 1.421 23 residues pruned to eliminate duplicates Z: 20 18.394 1.839 0.541 0.869 1.000 0.947 CB 1.087 20 residues pruned to eliminate duplicates Z: 13 13.078 1.877 0.620 0.829 0.917 0.750 CB 1.019 13 residues pruned to eliminate duplicates Z: 17 14.964 1.857 0.737 0.661 0.875 0.250 CB 1.141 17 residues pruned to eliminate duplicates Z: 12 12.426 1.753 0.541 0.709 0.909 0.545 CB 1.262 11 residues pruned to eliminate duplicates Z: 23 16.097 1.773 0.551 0.831 0.864 0.591 CB 1.086 23 residues pruned to eliminate duplicates Z: 20 26.120 1.966 0.508 0.930 0.947 0.684 CB 1.491 20 residues pruned to eliminate duplicates Z: 17 19.737 1.940 0.517 0.844 0.812 0.562 CB 1.536 17 residues pruned to eliminate duplicates Z: 13 13.571 1.849 0.988 0.832 0.917 0.583 CB 0.873 13 residues pruned to eliminate duplicates Z: 6 8.110 1.674 0.440 0.828 1.000 0.800 CB 1.133 6 residues pruned to eliminate duplicates Z: 20 23.581 1.918 0.413 0.921 1.000 0.842 CB 1.404 20 residues pruned to eliminate duplicates Z: 11 14.280 1.824 0.677 0.789 0.900 0.800 CB 1.273 11 residues pruned to eliminate duplicates Z: 9 5.815 1.554 0.411 0.343 1.000 0.500 C 1.112 Z: 17 14.500 1.781 0.582 0.856 0.875 0.562 CB 1.084 17 residues pruned to eliminate duplicates Z: 12 16.643 1.849 0.793 0.797 0.909 0.545 CA 1.284 12 residues pruned to eliminate duplicates Z: 19 25.396 1.843 0.708 0.868 0.889 0.611 CB 1.564 18 residues pruned to eliminate duplicates Z: 6 2.774 1.455 1.094 0.477 1.000 0.800 CB 0.417 Z: 21 23.957 1.877 0.445 0.927 1.000 0.700 CB 1.384 21 residues pruned to eliminate duplicates Z: 6 6.827 1.588 0.212 0.755 1.000 0.800 O 1.263 6 residues pruned to eliminate duplicates Z: 16 19.587 1.916 0.821 0.684 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 21 15.157 1.748 0.321 0.871 1.000 0.750 CB 1.071 21 residues pruned to eliminate duplicates Z: 10 9.043 1.783 0.676 0.852 0.667 0.667 CB 1.119 10 residues pruned to eliminate duplicates Z: 16 8.190 1.742 0.103 0.471 0.867 0.467 CB 1.308 15 residues pruned to eliminate duplicates Z: 21 16.450 1.852 0.205 0.916 0.950 0.600 CB 1.225 21 residues pruned to eliminate duplicates Z: 13 15.355 1.934 0.419 0.705 0.917 0.250 CA 1.462 13 residues pruned to eliminate duplicates Z: 16 9.145 1.567 0.481 0.414 0.867 0.467 CB 1.285 16 residues pruned to eliminate duplicates Z: 6 7.219 1.539 0.915 0.691 0.800 0.400 CA 1.150 8 residues pruned to eliminate duplicates Z: 26 25.394 1.925 0.418 0.911 0.960 0.760 CA 1.373 26 residues pruned to eliminate duplicates Z: 15 14.493 1.824 0.655 0.755 0.714 0.429 CB 1.431 15 residues pruned to eliminate duplicates Z: 10 8.887 1.649 0.885 0.549 0.889 0.556 CB 1.022 10 residues pruned to eliminate duplicates Z: 14 7.870 1.749 0.487 0.606 0.923 0.538 CB 0.822 14 residues pruned to eliminate duplicates Z: 21 19.411 1.846 0.225 0.910 0.950 0.550 CA 1.434 21 residues pruned to eliminate duplicates Z: 14 18.268 1.792 0.539 0.879 0.923 0.538 CA 1.443 14 residues pruned to eliminate duplicates Z: 7 11.500 1.845 0.365 0.842 1.000 1.000 CB 1.389 7 residues pruned to eliminate duplicates Z: 6 2.326 1.448 0.234 0.351 0.800 0.800 CB 0.855 Z: 6 2.391 1.624 0.391 0.298 0.800 0.600 CB 0.742 Z: 24 22.744 1.833 0.405 0.923 0.913 0.522 CB 1.418 24 residues pruned to eliminate duplicates Z: 11 11.565 1.766 0.466 0.775 0.800 0.800 CB 1.385 11 residues pruned to eliminate duplicates Z: 27 23.965 1.893 0.351 0.883 1.000 0.846 CA 1.328 26 residues pruned to eliminate duplicates Z: 7 7.226 1.705 0.378 0.677 0.833 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 18 15.206 1.720 0.743 0.805 0.941 0.471 CB 1.002 18 residues pruned to eliminate duplicates Z: 23 22.570 1.950 0.551 0.720 0.909 0.636 CB 1.435 24 residues pruned to eliminate duplicates Z: 7 3.304 1.680 0.307 0.831 0.667 0.500 CB 0.692 7 residues pruned to eliminate duplicates Z: 10 7.880 1.778 0.195 0.673 0.889 0.778 CB 1.186 10 residues pruned to eliminate duplicates 7 1.743 1.547 -0.148 0.287 1.000 0.667 CB 0.686 ? Z: 23 15.281 1.832 0.089 0.914 0.955 0.955 CB 1.209 23 residues pruned to eliminate duplicates Z: 6 3.989 1.202 0.707 0.473 1.000 0.400 N 0.894 Z: 9 10.235 1.786 0.974 0.821 0.750 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 6 5.411 1.765 0.285 0.804 0.800 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 21 27.850 2.036 0.771 0.905 0.850 0.450 CB 1.446 21 residues pruned to eliminate duplicates Z: 7 5.523 1.545 0.409 0.459 0.833 0.500 CA 1.297 Z: 20 23.720 1.836 0.762 0.901 1.000 0.842 CB 1.202 19 residues pruned to eliminate duplicates Z: 6 2.850 1.449 0.560 0.284 0.600 0.400 CA 1.199 Z: 21 33.204 2.094 0.800 0.914 0.900 0.550 CB 1.548 21 residues pruned to eliminate duplicates Z: 6 5.458 1.522 0.140 0.777 1.000 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 9 7.599 1.735 0.342 0.690 0.875 0.500 CB 1.108 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 15.124 1.878 0.516 0.855 0.933 0.667 CB 1.085 16 residues pruned to eliminate duplicates Z: 12 8.281 1.782 0.591 0.563 0.909 0.455 CA 0.912 12 residues pruned to eliminate duplicates Z: 25 20.671 1.935 0.737 0.739 0.958 0.708 CB 1.057 25 residues pruned to eliminate duplicates Z: 24 16.975 1.876 0.702 0.654 0.913 0.652 CB 1.052 24 residues pruned to eliminate duplicates Z: 22 17.831 1.836 0.794 0.729 1.000 0.619 CB 0.962 22 residues pruned to eliminate duplicates Z: 16 17.066 1.894 0.646 0.804 1.000 0.600 CB 1.084 16 residues pruned to eliminate duplicates Z: 19 14.897 1.787 0.795 0.684 0.889 0.556 CB 1.039 19 residues pruned to eliminate duplicates Z: 22 20.562 1.900 0.945 0.743 0.905 0.762 CB 1.079 22 residues pruned to eliminate duplicates Z: 23 12.162 1.790 0.693 0.644 0.864 0.455 CB 0.866 24 residues pruned to eliminate duplicates Z: 20 18.529 1.892 0.591 0.882 1.000 0.684 CB 1.022 20 residues pruned to eliminate duplicates Z: 8 14.994 2.005 1.146 0.758 1.000 0.714 CB 1.047 8 residues pruned to eliminate duplicates Z: 20 15.432 1.921 0.738 0.533 0.842 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 23 18.326 1.964 0.831 0.694 0.864 0.636 CB 1.054 23 residues pruned to eliminate duplicates Z: 13 19.140 1.978 1.049 0.667 0.917 0.667 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 19.063 1.969 0.975 0.655 0.923 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 20 26.324 2.051 0.836 0.766 1.000 0.632 CB 1.267 22 residues pruned to eliminate duplicates Z: 13 20.312 1.861 1.112 0.641 1.000 0.500 CA 1.307 13 residues pruned to eliminate duplicates Z: 26 25.864 2.018 0.771 0.793 0.960 0.480 CB 1.167 26 residues pruned to eliminate duplicates Z: 20 21.398 1.992 0.720 0.693 0.947 0.579 CB 1.267 20 residues pruned to eliminate duplicates Z: 19 26.450 2.065 0.871 0.693 0.944 0.444 CB 1.432 19 residues pruned to eliminate duplicates Z: 18 18.839 2.033 0.801 0.629 0.824 0.471 CB 1.341 18 residues pruned to eliminate duplicates Z: 36 29.945 2.036 0.680 0.725 0.914 0.514 CB 1.321 38 residues pruned to eliminate duplicates Z: 7 13.288 1.938 0.782 0.733 1.000 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 16 17.548 2.029 0.661 0.527 0.867 0.333 CB 1.511 16 residues pruned to eliminate duplicates Z: 35 26.563 1.996 0.665 0.684 0.853 0.500 CB 1.357 35 residues pruned to eliminate duplicates Z: 23 18.645 1.977 0.724 0.592 0.818 0.318 CB 1.306 23 residues pruned to eliminate duplicates Z: 42 27.343 2.002 0.707 0.686 0.902 0.488 CB 1.167 42 residues pruned to eliminate duplicates Z: 36 30.199 2.006 0.701 0.658 0.914 0.657 CB 1.413 36 residues pruned to eliminate duplicates Z: 13 18.750 1.986 0.543 0.715 1.000 0.750 CA 1.453 13 residues pruned to eliminate duplicates Z: 17 22.491 2.017 0.509 0.833 0.938 0.562 CB 1.479 17 residues pruned to eliminate duplicates Z: 17 19.668 1.962 0.460 0.781 0.938 0.500 CB 1.430 17 residues pruned to eliminate duplicates Z: 44 31.023 1.972 0.582 0.758 0.953 0.581 CB 1.264 44 residues pruned to eliminate duplicates Z: 16 20.841 1.911 0.467 0.867 1.000 0.600 CB 1.403 16 residues pruned to eliminate duplicates Z: 19 21.381 1.978 0.654 0.808 0.944 0.500 CB 1.247 24 residues pruned to eliminate duplicates Z: 16 23.228 2.003 0.517 0.895 1.000 0.600 CB 1.416 16 residues pruned to eliminate duplicates Z: 42 31.737 1.959 0.615 0.795 0.927 0.561 CB 1.306 37 residues pruned to eliminate duplicates Z: 22 20.350 1.914 0.382 0.913 0.952 0.714 CB 1.248 22 residues pruned to eliminate duplicates Z: 23 15.660 1.953 0.537 0.819 0.727 0.409 CB 1.160 23 residues pruned to eliminate duplicates Z: 42 33.672 1.989 0.829 0.754 0.902 0.488 CB 1.277 42 residues pruned to eliminate duplicates Z: 22 21.916 1.932 0.524 0.917 0.952 0.714 CB 1.204 22 residues pruned to eliminate duplicates Z: 16 16.844 1.886 0.517 0.876 0.933 0.600 CB 1.184 16 residues pruned to eliminate duplicates Z: 8 6.367 1.698 0.399 0.903 0.857 0.571 CB 0.842 8 residues pruned to eliminate duplicates Z: 9 7.829 1.660 0.773 0.739 0.875 0.375 CB 0.868 9 residues pruned to eliminate duplicates Z: 7 5.312 1.712 0.532 0.869 0.833 0.667 CB 0.725 7 residues pruned to eliminate duplicates Z: 7 6.050 1.710 0.470 0.857 0.833 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 9 5.990 1.714 0.433 0.756 0.875 0.125 CB 0.785 9 residues pruned to eliminate duplicates Z: 8 5.968 1.653 0.636 0.817 0.857 0.286 CB 0.739 8 residues pruned to eliminate duplicates Z: 8 4.635 1.636 0.717 0.694 0.714 0.143 CB 0.732 8 residues pruned to eliminate duplicates Z: 35 24.576 1.867 0.467 0.668 0.941 0.765 CA 1.400 28 residues pruned to eliminate duplicates Z: 28 27.041 1.934 0.433 0.823 1.000 0.741 CA 1.420 28 residues pruned to eliminate duplicates Z: 22 21.972 2.022 0.483 0.746 0.952 0.667 CA 1.348 26 residues pruned to eliminate duplicates Z: 19 26.206 1.955 0.689 0.888 0.944 0.667 CA 1.427 19 residues pruned to eliminate duplicates Z: 31 25.235 1.936 0.345 0.779 0.967 0.767 CA 1.432 29 residues pruned to eliminate duplicates Z: 26 26.639 1.884 0.515 0.894 1.000 0.800 CA 1.339 26 residues pruned to eliminate duplicates Z: 28 24.041 1.943 0.453 0.720 0.963 0.630 CA 1.394 28 residues pruned to eliminate duplicates Z: 21 22.678 1.941 0.495 0.866 0.950 0.600 CA 1.347 21 residues pruned to eliminate duplicates Z: 33 20.886 1.855 0.441 0.631 0.875 0.531 CB 1.396 33 residues pruned to eliminate duplicates Z: 24 24.964 1.978 0.622 0.687 0.913 0.522 CA 1.497 24 residues pruned to eliminate duplicates Z: 30 26.196 1.921 0.428 0.776 0.931 0.793 CB 1.492 30 residues pruned to eliminate duplicates Z: 27 22.145 1.936 0.466 0.672 0.885 0.500 CB 1.477 27 residues pruned to eliminate duplicates Z: 16 19.331 1.882 0.836 0.776 0.867 0.533 CA 1.306 16 residues pruned to eliminate duplicates Z: 36 20.850 1.866 0.470 0.572 0.829 0.400 CA 1.447 32 residues pruned to eliminate duplicates Z: 25 28.141 1.865 0.576 0.898 1.000 0.750 CA 1.397 25 residues pruned to eliminate duplicates Z: 14 25.999 1.988 1.333 0.850 0.769 0.538 CA 1.497 14 residues pruned to eliminate duplicates Z: 15 19.041 1.870 0.911 0.727 0.786 0.357 N 1.476 15 residues pruned to eliminate duplicates Z: 26 29.516 1.919 0.665 0.858 0.920 0.560 CA 1.479 26 residues pruned to eliminate duplicates Z: 27 19.871 1.845 0.586 0.596 0.846 0.346 CA 1.435 27 residues pruned to eliminate duplicates Z: 17 21.580 1.800 0.603 0.854 0.938 0.688 CB 1.472 18 residues pruned to eliminate duplicates Z: 23 33.008 1.912 0.827 0.888 1.000 0.545 CA 1.451 22 residues pruned to eliminate duplicates Z: 22 25.318 1.896 0.649 0.884 0.857 0.476 CA 1.490 22 residues pruned to eliminate duplicates Z: 31 37.261 1.983 0.800 0.773 0.967 0.567 CA 1.549 36 residues pruned to eliminate duplicates Z: 18 21.510 1.869 0.666 0.885 0.882 0.588 CB 1.371 17 residues pruned to eliminate duplicates Z: 22 19.750 1.832 0.731 0.847 0.762 0.429 CB 1.324 23 residues pruned to eliminate duplicates Z: 13 13.415 1.828 0.867 0.760 0.750 0.333 CB 1.200 13 residues pruned to eliminate duplicates Z: 32 26.865 1.974 0.375 0.761 0.968 0.774 CB 1.457 32 residues pruned to eliminate duplicates Z: 25 32.039 2.015 0.622 0.778 1.000 0.708 CB 1.566 25 residues pruned to eliminate duplicates Z: 32 22.941 1.983 0.429 0.721 0.839 0.581 CB 1.419 32 residues pruned to eliminate duplicates Z: 11 11.681 1.797 0.549 0.676 0.900 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 23 29.139 2.033 0.563 0.825 0.909 0.682 CB 1.623 23 residues pruned to eliminate duplicates Z: 34 26.805 1.887 0.481 0.738 0.939 0.697 CB 1.436 35 residues pruned to eliminate duplicates Z: 22 34.788 2.065 0.648 0.907 1.000 0.762 CB 1.586 21 residues pruned to eliminate duplicates Z: 22 35.684 2.061 0.643 0.904 1.000 0.571 CB 1.638 22 residues pruned to eliminate duplicates Z: 22 27.806 1.981 0.745 0.742 0.905 0.571 CB 1.562 22 residues pruned to eliminate duplicates Z: 23 26.210 2.014 0.739 0.686 0.818 0.409 CB 1.644 23 residues pruned to eliminate duplicates Z: 31 28.495 1.868 0.585 0.778 0.933 0.633 CB 1.474 31 residues pruned to eliminate duplicates Z: 35 29.458 1.954 0.607 0.710 0.971 0.529 CB 1.370 35 residues pruned to eliminate duplicates Z: 33 27.312 1.944 0.635 0.726 0.938 0.531 CB 1.321 33 residues pruned to eliminate duplicates Z: 33 24.362 1.964 0.573 0.641 0.844 0.562 CB 1.447 33 residues pruned to eliminate duplicates Z: 23 35.801 2.043 0.871 0.847 0.955 0.636 CB 1.553 23 residues pruned to eliminate duplicates Z: 32 34.549 2.006 0.756 0.754 0.968 0.613 CB 1.452 32 residues pruned to eliminate duplicates Z: 25 28.239 1.946 0.781 0.647 0.917 0.583 CA 1.581 25 residues pruned to eliminate duplicates Z: 33 30.263 1.972 0.551 0.743 1.000 0.562 CB 1.407 33 residues pruned to eliminate duplicates Z: 34 26.927 1.924 0.642 0.713 0.909 0.576 CB 1.346 34 residues pruned to eliminate duplicates Z: 23 33.872 2.039 0.712 0.834 1.000 0.636 CB 1.550 23 residues pruned to eliminate duplicates Z: 33 34.626 1.998 0.680 0.771 1.000 0.688 CB 1.435 33 residues pruned to eliminate duplicates Z: 7 4.724 1.687 0.035 0.865 1.000 1.000 CB 0.809 7 residues pruned to eliminate duplicates Z: 30 30.038 2.012 0.576 0.740 0.966 0.586 CB 1.470 30 residues pruned to eliminate duplicates Z: 38 26.297 1.919 0.628 0.598 0.892 0.541 CB 1.413 38 residues pruned to eliminate duplicates Z: 12 5.826 1.780 0.187 0.423 1.000 0.091 CB 0.900 12 residues pruned to eliminate duplicates Z: 30 28.872 2.002 0.658 0.690 0.931 0.552 CB 1.459 30 residues pruned to eliminate duplicates Z: 33 25.404 1.912 0.724 0.648 0.906 0.531 CB 1.309 33 residues pruned to eliminate duplicates Z: 13 6.287 1.653 0.420 0.499 0.833 0.667 CB 0.929 13 residues pruned to eliminate duplicates Z: 43 29.733 1.913 0.696 0.662 0.881 0.476 CB 1.381 61 residues pruned to eliminate duplicates Z: 7 11.506 1.900 0.650 0.836 1.000 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 27 14.601 1.735 0.440 0.512 0.846 0.615 CB 1.338 27 residues pruned to eliminate duplicates Z: 25 28.380 1.974 0.500 0.849 0.958 0.542 CB 1.513 25 residues pruned to eliminate duplicates Z: 14 21.737 1.989 0.608 0.776 0.923 0.538 CA 1.600 14 residues pruned to eliminate duplicates Z: 29 31.800 1.973 0.517 0.840 0.964 0.536 CB 1.554 29 residues pruned to eliminate duplicates Z: 13 21.982 1.957 0.419 0.867 1.000 0.417 CB 1.671 13 residues pruned to eliminate duplicates Z: 9 9.628 1.889 0.414 0.567 0.750 0.375 CB 1.593 9 residues pruned to eliminate duplicates Z: 27 18.736 1.834 0.525 0.677 0.846 0.615 CB 1.319 27 residues pruned to eliminate duplicates Z: 29 24.966 1.925 0.651 0.615 0.893 0.464 CB 1.492 29 residues pruned to eliminate duplicates Z: 21 20.116 1.882 0.507 0.748 0.900 0.400 CB 1.412 21 residues pruned to eliminate duplicates Z: 16 23.770 1.820 0.740 0.799 1.000 0.533 N 1.491 16 residues pruned to eliminate duplicates Z: 29 19.230 1.881 0.463 0.675 0.821 0.393 CB 1.368 29 residues pruned to eliminate duplicates Z: 25 20.554 1.886 0.493 0.697 0.875 0.375 CB 1.422 25 residues pruned to eliminate duplicates Z: 26 19.948 1.875 0.667 0.699 0.800 0.400 CB 1.331 26 residues pruned to eliminate duplicates Z: 25 19.176 1.831 0.653 0.666 0.875 0.333 CB 1.268 25 residues pruned to eliminate duplicates Z: 23 16.478 1.776 0.553 0.564 0.818 0.455 CA 1.462 23 residues pruned to eliminate duplicates Z: 26 23.230 1.892 0.646 0.691 0.880 0.520 CB 1.424 26 residues pruned to eliminate duplicates Z: 26 20.656 1.860 0.570 0.742 0.840 0.280 CB 1.356 26 residues pruned to eliminate duplicates Z: 26 19.464 1.835 0.559 0.613 0.840 0.360 CB 1.455 26 residues pruned to eliminate duplicates Z: 28 21.340 1.871 0.605 0.678 0.778 0.407 CB 1.493 28 residues pruned to eliminate duplicates Z: 27 25.072 1.893 0.585 0.780 0.923 0.500 CB 1.387 27 residues pruned to eliminate duplicates Z: 24 26.147 1.935 0.560 0.813 0.957 0.522 CB 1.438 24 residues pruned to eliminate duplicates Z: 23 18.798 1.911 0.496 0.761 0.773 0.409 CB 1.439 23 residues pruned to eliminate duplicates Z: 23 14.224 1.747 0.568 0.598 0.818 0.455 CB 1.232 17 residues pruned to eliminate duplicates Z: 6 8.602 1.767 0.265 0.820 1.000 0.800 CB 1.303 6 residues pruned to eliminate duplicates Z: 28 18.638 1.878 0.443 0.663 0.852 0.407 CB 1.336 28 residues pruned to eliminate duplicates Z: 22 11.089 1.712 0.431 0.523 0.810 0.238 CB 1.193 22 residues pruned to eliminate duplicates Z: 39 23.244 1.885 0.483 0.620 0.816 0.342 CB 1.476 40 residues pruned to eliminate duplicates Z: 9 16.869 2.054 0.535 0.712 1.000 0.875 CA 1.561 9 residues pruned to eliminate duplicates Z: 14 10.063 1.886 0.108 0.515 0.846 0.385 CA 1.554 14 residues pruned to eliminate duplicates Z: 14 10.422 1.898 0.125 0.568 0.846 0.385 CA 1.499 14 residues pruned to eliminate duplicates Z: 15 12.989 1.920 0.376 0.667 0.929 0.714 CB 1.212 16 residues pruned to eliminate duplicates Z: 13 12.460 1.982 0.342 0.857 1.000 0.917 CB 0.996 9 residues pruned to eliminate duplicates Z: 7 10.473 2.190 0.079 0.840 1.000 0.667 CB 1.350 7 residues pruned to eliminate duplicates Z: 9 9.924 2.032 0.484 0.645 1.000 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 10 12.538 1.965 0.752 0.665 1.000 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 9 15.969 2.120 0.917 0.669 1.000 0.375 CB 1.189 9 residues pruned to eliminate duplicates Z: 9 16.796 2.073 1.083 0.669 1.000 0.500 CB 1.176 9 residues pruned to eliminate duplicates Z: 26 18.793 1.949 0.611 0.644 0.840 0.480 CB 1.245 26 residues pruned to eliminate duplicates Z: 26 20.270 1.948 0.536 0.670 0.960 0.360 CB 1.207 26 residues pruned to eliminate duplicates Z: 25 18.852 1.946 0.604 0.655 0.917 0.458 CB 1.164 25 residues pruned to eliminate duplicates Z: 25 23.191 1.999 0.718 0.668 0.958 0.417 CB 1.231 25 residues pruned to eliminate duplicates Z: 25 20.613 1.947 0.574 0.679 0.958 0.542 CB 1.214 25 residues pruned to eliminate duplicates Z: 26 21.302 1.967 0.779 0.685 0.840 0.480 CB 1.224 26 residues pruned to eliminate duplicates Z: 31 19.957 1.928 0.621 0.615 0.833 0.400 CB 1.254 31 residues pruned to eliminate duplicates Z: 27 18.439 1.939 0.547 0.622 0.885 0.538 CB 1.215 27 residues pruned to eliminate duplicates Z: 14 13.485 1.803 0.598 0.587 0.923 0.538 CB 1.293 14 residues pruned to eliminate duplicates Z: 14 12.485 1.828 0.553 0.567 0.923 0.615 CB 1.238 14 residues pruned to eliminate duplicates Z: 27 15.363 1.886 0.582 0.473 0.846 0.385 CB 1.226 27 residues pruned to eliminate duplicates Z: 30 19.795 1.913 0.659 0.619 0.897 0.345 CB 1.154 30 residues pruned to eliminate duplicates Z: 12 9.614 1.752 0.685 0.550 0.818 0.545 CB 1.143 12 residues pruned to eliminate duplicates Z: 26 18.151 1.893 0.744 0.651 0.800 0.520 CB 1.194 26 residues pruned to eliminate duplicates Z: 27 18.882 1.904 0.641 0.651 0.923 0.462 CB 1.116 27 residues pruned to eliminate duplicates Z: 13 15.911 1.865 0.472 0.659 0.917 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 20 21.528 1.897 0.341 0.876 0.947 0.842 CA 1.490 20 residues pruned to eliminate duplicates Z: 15 15.603 1.882 0.344 0.588 0.929 0.429 CB 1.631 15 residues pruned to eliminate duplicates Z: 29 20.539 1.929 0.300 0.759 0.964 0.786 CB 1.275 29 residues pruned to eliminate duplicates Z: 16 16.637 1.822 0.371 0.855 0.933 0.667 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 17.180 1.894 0.271 0.900 0.929 0.643 CB 1.468 15 residues pruned to eliminate duplicates Z: 16 16.675 1.871 0.278 0.782 1.000 0.467 CB 1.405 16 residues pruned to eliminate duplicates Z: 18 17.865 1.867 0.465 0.792 0.941 0.412 CB 1.303 18 residues pruned to eliminate duplicates Z: 15 17.232 1.955 0.440 0.766 0.929 0.643 CB 1.391 15 residues pruned to eliminate duplicates Z: 15 18.806 1.901 0.454 0.858 1.000 0.571 CB 1.339 15 residues pruned to eliminate duplicates Z: 21 19.797 1.890 0.314 0.840 0.950 0.800 CB 1.401 21 residues pruned to eliminate duplicates Z: 19 13.122 1.830 0.404 0.593 0.833 0.556 CB 1.322 19 residues pruned to eliminate duplicates Z: 22 18.915 1.841 0.418 0.763 0.905 0.476 CB 1.384 22 residues pruned to eliminate duplicates Z: 20 11.612 1.825 0.319 0.640 0.895 0.526 CB 1.085 20 residues pruned to eliminate duplicates Z: 25 15.634 1.916 0.469 0.549 0.958 0.542 CB 1.127 25 residues pruned to eliminate duplicates Z: 7 9.002 1.869 0.240 0.630 1.000 0.667 CB 1.404 7 residues pruned to eliminate duplicates Z: 9 4.939 1.746 -0.054 0.653 0.875 0.750 CB 1.048 9 residues pruned to eliminate duplicates Z: 7 6.109 1.722 0.219 0.597 0.833 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 17 10.025 1.913 0.297 0.520 0.812 0.438 CB 1.219 17 residues pruned to eliminate duplicates Z: 30 15.216 1.848 0.475 0.606 0.828 0.517 CB 1.132 30 residues pruned to eliminate duplicates Z: 24 17.208 1.902 0.589 0.696 0.913 0.565 CB 1.087 24 residues pruned to eliminate duplicates Z: 25 14.703 1.925 0.323 0.521 0.917 0.417 CB 1.259 25 residues pruned to eliminate duplicates Z: 24 16.111 1.928 0.435 0.679 0.957 0.522 CB 1.077 24 residues pruned to eliminate duplicates Z: 15 19.140 1.930 0.799 0.574 0.929 0.429 CB 1.477 15 residues pruned to eliminate duplicates Z: 21 11.836 1.824 0.331 0.465 0.950 0.200 CB 1.189 21 residues pruned to eliminate duplicates Z: 20 9.310 1.781 0.369 0.407 0.842 0.368 CB 1.147 20 residues pruned to eliminate duplicates Z: 14 17.489 2.068 0.620 0.590 0.846 0.462 CB 1.570 14 residues pruned to eliminate duplicates Z: 23 16.125 1.858 0.642 0.598 0.864 0.500 CB 1.189 23 residues pruned to eliminate duplicates Z: 39 25.428 1.910 0.541 0.598 0.947 0.474 CB 1.347 39 residues pruned to eliminate duplicates Z: 18 13.576 1.923 0.486 0.462 1.000 0.353 CB 1.198 18 residues pruned to eliminate duplicates Z: 23 18.429 1.910 0.624 0.669 0.909 0.455 CB 1.191 23 residues pruned to eliminate duplicates Z: 16 11.184 1.866 0.409 0.674 0.733 0.400 CB 1.275 16 residues pruned to eliminate duplicates Z: 19 5.960 1.765 0.609 0.164 0.722 0.333 CB 1.032 19 residues pruned to eliminate duplicates Z: 9 4.059 1.717 0.450 0.296 0.875 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 15 6.768 1.742 0.169 0.509 0.857 0.429 CB 1.027 15 residues pruned to eliminate duplicates Z: 9 4.153 1.728 0.401 0.261 0.625 0.625 CA 1.274 10 residues pruned to eliminate duplicates Z: 11 8.181 1.818 0.088 0.657 0.800 0.700 CA 1.414 11 residues pruned to eliminate duplicates Z: 12 11.202 1.734 0.364 0.463 1.000 0.818 O 1.483 13 residues pruned to eliminate duplicates Z: 7 12.050 1.834 0.317 0.868 1.000 0.833 N 1.489 8 residues pruned to eliminate duplicates Z: 7 11.379 1.836 0.340 0.820 1.000 0.500 N 1.430 7 residues pruned to eliminate duplicates Z: 7 12.400 1.878 0.424 0.788 1.000 0.833 N 1.470 7 residues pruned to eliminate duplicates Z: 13 9.507 1.726 0.459 0.540 0.833 0.750 N 1.258 12 residues pruned to eliminate duplicates Z: 9 13.552 1.707 0.508 0.828 1.000 0.625 N 1.401 12 residues pruned to eliminate duplicates Z: 8 15.710 1.839 0.549 0.875 1.000 1.000 N 1.516 9 residues pruned to eliminate duplicates Z: 9 12.000 1.717 0.274 0.816 1.000 1.000 N 1.474 9 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 22 B: 31 C: 31 D: 10 E: 47 F: 71 G: 8 CC for partial structure against native data = 32.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.454, Connect. = 0.695 for dens.mod. cycle 1 = 0.301, Contrast = 0.516, Connect. = 0.714 for dens.mod. cycle 2 = 0.301, Contrast = 0.630, Connect. = 0.755 for dens.mod. cycle 3 = 0.301, Contrast = 0.633, Connect. = 0.757 for dens.mod. cycle 4 TimeTaking 37.57