++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:37:51 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: ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.ins Phases from ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phi Native data from ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.hkl Listing output to ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.lst Phases output to ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phs Poly-Ala trace output to ./2op5-2.2-parrot-noncs/2op5-2.2-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 36536 Reflections read from file ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.phi 36536 Reflections read from file ./2op5-2.2-parrot-noncs/2op5-2.2-parrot-noncs.hkl 36536 Unique data, highest resolution = 2.190 Angstroms Anisotropic scaling: intensities multiplied by 0.000118h^2 +0.000007k^2 -0.000007l^2 +0.000000kl +0.000000hl +0.000000hk 17 Reflections with d > 2.390 and 0 in range 2.390 > d > 2.190 added Density sharpening factor set to 0.47 Fourier grid = 128 x 128 x 51 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|> = 0.641 ** -f missing ?? ** = 0.300, Contrast = 0.294, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.367, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.486, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.505, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.520, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.529, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.538, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.544, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2627 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 656 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.313 1.833 0.771 0.860 0.818 0.818 CB 1.279 B: 15 11.254 1.765 0.275 0.903 0.929 0.857 CB 1.026 C: 6 3.239 1.596 0.909 0.297 0.600 0.400 CB 0.994 D: 12 15.955 1.804 0.541 0.906 1.000 0.545 CB 1.231 E: 14 17.135 1.750 0.681 0.824 0.923 0.769 CB 1.322 F: 12 20.560 1.803 0.774 0.918 1.000 0.727 CA 1.367 G: 13 12.474 1.735 0.373 0.814 0.917 0.667 CB 1.255 H: 17 18.229 1.856 0.650 0.867 0.938 0.688 CB 1.161 I: 16 19.963 1.938 0.775 0.849 0.933 0.600 CB 1.190 17 residues pruned to eliminate duplicates J: 22 19.475 1.771 0.400 0.917 1.000 0.952 CB 1.210 8 residues pruned to eliminate duplicates K: 11 8.012 1.613 0.449 0.859 1.000 0.800 CB 0.798 11 residues pruned to eliminate duplicates L: 12 17.568 1.829 0.818 0.879 0.909 0.818 CA 1.271 12 residues pruned to eliminate duplicates M: 21 21.826 1.838 0.552 0.922 1.000 0.850 CB 1.203 21 residues pruned to eliminate duplicates N: 16 15.536 1.623 0.784 0.752 0.867 0.533 CB 1.276 15 residues pruned to eliminate duplicates O: 7 6.430 1.709 0.300 0.574 1.000 0.500 CB 1.100 P: 16 15.026 1.800 0.863 0.489 1.000 0.867 CB 1.170 Q: 8 4.007 1.583 0.304 0.367 1.000 0.571 N 0.847 R: 21 20.045 1.825 0.701 0.914 0.950 0.700 CB 1.075 21 residues pruned to eliminate duplicates S: 12 12.347 1.694 0.786 0.645 0.909 0.818 CA 1.182 T: 11 10.240 1.707 0.628 0.849 1.000 0.800 CB 0.864 U: 19 21.184 1.671 1.119 0.849 0.944 0.667 CB 1.107 14 residues pruned to eliminate duplicates V: 7 12.348 1.744 0.467 0.830 1.000 0.667 CA 1.481 6 residues pruned to eliminate duplicates W: 12 8.765 1.540 0.897 0.457 0.818 0.727 CB 1.156 12 residues pruned to eliminate duplicates X: 16 17.901 1.940 0.828 0.855 0.867 0.467 CB 1.110 16 residues pruned to eliminate duplicates Y: 16 15.462 1.855 0.666 0.789 0.800 0.667 CB 1.252 16 residues pruned to eliminate duplicates Z: 10 9.946 1.704 0.327 0.891 1.000 1.000 CB 1.054 Z: 22 20.741 1.830 0.478 0.902 0.905 0.762 CB 1.319 23 residues pruned to eliminate duplicates Z: 16 8.225 1.607 0.329 0.346 1.000 0.467 CB 1.176 Z: 10 11.738 1.801 0.124 0.910 1.000 1.000 CB 1.371 10 residues pruned to eliminate duplicates Z: 13 7.529 1.808 0.605 0.335 0.833 0.333 CB 1.076 13 residues pruned to eliminate duplicates Z: 8 13.232 1.703 0.637 0.877 1.000 0.571 CA 1.303 7 residues pruned to eliminate duplicates Z: 18 6.350 1.578 0.575 0.356 0.824 0.588 CB 0.879 18 residues pruned to eliminate duplicates Z: 11 17.577 1.829 0.794 0.879 0.900 0.300 CA 1.365 11 residues pruned to eliminate duplicates Z: 11 8.762 1.696 0.412 0.886 0.900 0.900 CB 0.927 11 residues pruned to eliminate duplicates Z: 22 24.294 1.856 0.563 0.879 1.000 0.714 CB 1.325 22 residues pruned to eliminate duplicates Z: 7 7.808 1.693 0.631 0.460 1.000 0.667 CB 1.201 Z: 19 11.152 1.518 0.662 0.802 0.833 0.556 CB 0.960 Z: 14 15.419 1.711 0.722 0.845 1.000 0.923 CB 1.079 19 residues pruned to eliminate duplicates Z: 22 23.904 1.854 0.802 0.897 0.952 0.905 CB 1.174 22 residues pruned to eliminate duplicates Z: 12 17.628 1.726 0.951 0.860 0.909 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 29 23.119 1.841 0.712 0.861 0.929 0.464 CB 1.097 29 residues pruned to eliminate duplicates Z: 16 19.520 1.811 0.665 0.855 0.933 0.733 CB 1.322 16 residues pruned to eliminate duplicates Z: 13 13.240 1.688 0.216 0.886 1.000 0.833 CB 1.344 13 residues pruned to eliminate duplicates Z: 13 13.819 1.737 0.672 0.885 0.917 0.833 CA 1.082 13 residues pruned to eliminate duplicates Z: 13 10.736 1.654 0.639 0.575 0.833 0.750 CB 1.276 10 residues pruned to eliminate duplicates Z: 14 16.268 1.692 0.666 0.860 0.923 0.769 CB 1.275 Z: 11 15.843 1.812 0.670 0.923 1.000 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 8 8.563 1.597 0.702 0.624 0.857 0.714 CB 1.236 Z: 10 12.068 1.743 0.884 0.776 0.889 0.556 CB 1.080 10 residues pruned to eliminate duplicates Z: 32 32.100 1.765 1.063 0.885 0.968 0.645 CB 1.182 16 residues pruned to eliminate duplicates Z: 11 15.833 1.773 1.181 0.909 0.900 0.500 CB 1.021 11 residues pruned to eliminate duplicates Z: 14 9.551 1.703 0.524 0.443 0.923 0.692 CA 1.172 14 residues pruned to eliminate duplicates Z: 10 10.374 1.751 0.511 0.890 1.000 0.667 CB 0.941 11 residues pruned to eliminate duplicates Z: 11 9.332 1.762 0.303 0.905 1.000 1.000 CB 0.915 10 residues pruned to eliminate duplicates Z: 14 17.513 1.712 0.574 0.871 1.000 0.538 CA 1.314 15 residues pruned to eliminate duplicates Z: 7 8.275 1.598 0.298 0.874 1.000 0.833 CA 1.186 Z: 21 16.467 1.802 0.892 0.644 0.950 0.750 CB 0.993 10 residues pruned to eliminate duplicates Z: 16 17.544 1.709 0.736 0.853 1.000 0.600 CB 1.128 14 residues pruned to eliminate duplicates Z: 11 9.429 1.727 0.540 0.542 0.900 0.800 CB 1.195 11 residues pruned to eliminate duplicates Z: 13 12.172 1.615 0.656 0.835 0.917 0.667 CB 1.074 13 residues pruned to eliminate duplicates Z: 13 14.996 1.705 0.805 0.786 0.917 0.500 CA 1.193 13 residues pruned to eliminate duplicates Z: 7 8.817 1.473 0.849 0.830 0.833 0.667 CA 1.192 5 residues pruned to eliminate duplicates Z: 17 23.612 1.759 1.001 0.909 1.000 0.812 CB 1.190 17 residues pruned to eliminate duplicates Z: 6 4.610 1.565 0.472 0.339 1.000 0.600 CB 1.067 Z: 28 18.608 1.686 0.519 0.862 0.889 0.741 CB 1.155 28 residues pruned to eliminate duplicates Z: 6 5.436 1.645 0.646 0.604 0.800 0.800 CA 1.016 6 residues pruned to eliminate duplicates Z: 12 12.049 1.698 0.147 0.925 1.000 0.909 CB 1.309 12 residues pruned to eliminate duplicates Z: 21 15.028 1.714 0.597 0.494 1.000 0.750 CB 1.235 10 residues pruned to eliminate duplicates Z: 12 13.943 1.830 0.700 0.820 0.909 0.727 CB 1.127 12 residues pruned to eliminate duplicates Z: 18 17.435 1.857 0.602 0.770 0.941 0.588 CB 1.189 18 residues pruned to eliminate duplicates Z: 11 13.446 1.851 0.479 0.916 1.000 0.900 CB 1.097 11 residues pruned to eliminate duplicates Z: 14 14.769 1.694 0.598 0.887 1.000 0.769 CB 1.091 13 residues pruned to eliminate duplicates Z: 16 16.628 1.607 0.755 0.818 0.933 0.667 CB 1.238 16 residues pruned to eliminate duplicates Z: 7 2.298 1.087 0.807 0.341 0.833 0.500 N 0.681 Z: 6 2.852 1.376 0.239 0.552 0.800 0.600 O 0.890 6 residues pruned to eliminate duplicates Z: 14 16.752 1.712 0.627 0.919 1.000 0.846 CB 1.175 14 residues pruned to eliminate duplicates Z: 8 7.589 1.651 0.117 0.877 1.000 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 9 10.284 1.744 0.234 0.900 1.000 0.875 CB 1.207 9 residues pruned to eliminate duplicates Z: 11 9.694 1.874 0.122 0.893 0.900 0.900 CA 1.164 11 residues pruned to eliminate duplicates Z: 7 5.050 1.585 0.370 0.824 1.000 0.833 CB 0.718 7 residues pruned to eliminate duplicates Z: 13 15.067 1.746 0.505 0.836 1.000 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 9 11.566 1.683 0.590 0.885 1.000 0.625 CB 1.103 Z: 8 16.358 1.762 0.935 0.709 1.000 0.714 CB 1.500 Z: 7 9.585 1.542 0.751 0.796 1.000 0.667 CA 1.118 7 residues pruned to eliminate duplicates Z: 6 8.039 1.538 0.550 0.594 1.000 0.800 O 1.379 Z: 19 4.996 1.494 0.320 0.326 0.833 0.556 CB 0.867 10 residues pruned to eliminate duplicates Z: 12 22.536 1.831 0.912 0.915 1.000 0.727 CA 1.372 12 residues pruned to eliminate duplicates Z: 14 14.893 1.689 0.880 0.928 1.000 0.923 CA 0.911 14 residues pruned to eliminate duplicates Z: 17 20.958 1.674 0.963 0.932 1.000 0.750 CB 1.114 17 residues pruned to eliminate duplicates Z: 11 13.732 1.829 0.905 0.697 0.900 0.800 CB 1.158 12 residues pruned to eliminate duplicates Z: 12 8.806 1.635 0.589 0.760 0.909 0.636 CB 0.892 12 residues pruned to eliminate duplicates Z: 13 7.231 1.556 0.448 0.430 0.917 0.500 CA 1.087 9 residues pruned to eliminate duplicates Z: 11 14.908 1.777 0.787 0.911 1.000 0.900 CB 1.052 11 residues pruned to eliminate duplicates Z: 11 16.717 1.813 0.660 0.889 1.000 0.800 CB 1.265 11 residues pruned to eliminate duplicates Z: 7 9.274 1.837 0.498 0.823 0.833 0.833 CA 1.248 7 residues pruned to eliminate duplicates Z: 9 8.152 1.582 0.485 0.516 1.000 0.625 CB 1.208 Z: 11 10.549 1.708 0.532 0.913 1.000 0.900 CB 0.902 11 residues pruned to eliminate duplicates Z: 6 6.009 1.740 0.453 0.672 0.800 0.800 CA 1.133 6 residues pruned to eliminate duplicates Z: 10 13.819 1.737 0.758 0.890 1.000 1.000 CA 1.085 10 residues pruned to eliminate duplicates Z: 20 14.641 1.617 0.605 0.564 1.000 0.842 CB 1.216 Z: 26 24.258 1.807 0.672 0.864 0.960 0.760 CB 1.226 26 residues pruned to eliminate duplicates Z: 11 11.276 1.845 0.449 0.887 0.900 0.700 CB 1.069 11 residues pruned to eliminate duplicates Z: 11 13.062 1.676 0.525 0.819 0.900 0.900 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 2.485 1.251 0.479 0.357 1.000 0.571 CB 0.592 Z: 13 13.247 1.736 0.573 0.863 1.000 0.417 CB 1.028 11 residues pruned to eliminate duplicates Z: 14 13.689 1.826 0.563 0.879 1.000 0.923 CB 0.965 14 residues pruned to eliminate duplicates Z: 6 2.360 1.670 0.430 0.354 0.600 0.600 CB 0.863 Z: 10 10.829 1.725 0.673 0.862 0.889 0.444 CB 1.033 11 residues pruned to eliminate duplicates 7 1.508 1.374 0.119 0.303 0.500 0.500 CA 0.997 ? Z: 12 19.534 1.878 0.882 0.908 1.000 0.636 CB 1.184 12 residues pruned to eliminate duplicates 6 1.658 1.365 0.573 0.300 0.800 0.400 CB 0.540 ? Z: 11 14.103 1.847 0.459 0.892 1.000 0.900 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 11.470 1.739 0.513 0.535 1.000 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 10 10.689 1.552 0.562 0.822 1.000 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 14 23.777 1.866 1.055 0.893 1.000 0.615 CB 1.235 14 residues pruned to eliminate duplicates Z: 21 21.986 1.866 0.713 0.924 1.000 0.550 CB 1.080 21 residues pruned to eliminate duplicates Z: 13 13.786 1.650 0.647 0.874 0.917 0.417 CA 1.162 13 residues pruned to eliminate duplicates 7 1.657 1.223 0.253 0.252 0.667 0.333 N 0.880 ? Z: 7 3.345 1.561 0.134 0.572 0.833 0.667 CB 0.864 Z: 11 12.296 1.690 0.548 0.891 1.000 0.900 CB 1.068 11 residues pruned to eliminate duplicates Z: 28 22.424 1.852 0.746 0.672 0.963 0.667 CB 1.183 17 residues pruned to eliminate duplicates Z: 11 7.061 1.665 0.611 0.372 0.900 0.700 CB 1.061 10 residues pruned to eliminate duplicates Z: 8 3.895 1.604 0.580 0.313 0.571 0.429 CA 1.251 7 residues pruned to eliminate duplicates Z: 13 12.490 1.569 0.711 0.810 0.917 0.583 CB 1.118 13 residues pruned to eliminate duplicates Z: 18 17.578 1.866 0.711 0.725 0.882 0.706 CB 1.234 18 residues pruned to eliminate duplicates Z: 16 19.996 1.753 0.782 0.933 1.000 0.867 CA 1.153 16 residues pruned to eliminate duplicates Z: 8 7.262 1.657 0.671 0.704 0.857 0.714 CA 0.960 6 residues pruned to eliminate duplicates Z: 16 22.956 1.767 1.115 0.908 1.000 0.467 CB 1.126 16 residues pruned to eliminate duplicates Z: 6 4.390 1.352 0.591 0.460 1.000 0.600 CB 0.950 4 residues pruned to eliminate duplicates Z: 12 8.856 1.574 0.521 0.840 0.909 0.636 CB 0.916 12 residues pruned to eliminate duplicates Z: 16 22.888 1.768 1.147 0.897 1.000 0.800 CA 1.114 16 residues pruned to eliminate duplicates Z: 6 5.373 1.643 -0.074 0.602 1.000 0.600 CB 1.433 6 residues pruned to eliminate duplicates Z: 8 4.754 1.605 0.236 0.361 0.857 0.429 CB 1.227 Z: 27 15.981 1.691 0.781 0.724 0.923 0.654 CB 0.921 27 residues pruned to eliminate duplicates Z: 13 13.275 1.873 0.636 0.851 1.000 0.583 CB 0.926 13 residues pruned to eliminate duplicates Z: 18 12.659 1.819 0.451 0.517 0.941 0.706 CB 1.215 18 residues pruned to eliminate duplicates Z: 7 2.485 1.232 0.191 0.530 1.000 0.667 N 0.672 Z: 6 2.780 1.604 0.645 0.329 0.600 0.400 CB 0.948 Z: 8 6.585 1.650 0.463 0.460 0.857 0.714 CB 1.252 6 residues pruned to eliminate duplicates Z: 8 11.324 1.562 1.010 0.613 1.000 0.714 CA 1.225 16 residues pruned to eliminate duplicates Z: 6 3.400 1.371 0.185 0.598 1.000 0.600 N 0.852 Z: 7 6.178 1.663 1.055 0.432 0.833 0.667 N 0.950 Z: 19 21.847 1.753 0.867 0.890 0.889 0.667 CA 1.273 19 residues pruned to eliminate duplicates Z: 7 5.716 1.454 0.689 0.818 0.667 0.667 CB 1.082 Z: 11 9.401 1.577 0.424 0.838 1.000 0.800 CB 0.990 11 residues pruned to eliminate duplicates Z: 15 14.600 1.622 0.441 0.885 1.000 0.786 CB 1.205 14 residues pruned to eliminate duplicates Z: 16 13.867 1.597 0.692 0.787 0.933 0.600 CB 1.103 16 residues pruned to eliminate duplicates Z: 8 4.494 1.471 0.143 0.600 0.857 0.571 N 1.071 Z: 7 5.778 1.445 0.960 0.408 0.833 0.500 CB 1.101 Z: 12 15.885 1.835 0.601 0.894 0.909 0.455 CA 1.286 12 residues pruned to eliminate duplicates Z: 8 4.301 1.581 0.221 0.398 0.714 0.429 CB 1.312 8 residues pruned to eliminate duplicates Z: 17 14.645 1.677 0.918 0.702 1.000 0.812 CA 0.947 25 residues pruned to eliminate duplicates Z: 11 5.535 1.631 0.596 0.236 0.700 0.500 CB 1.305 11 residues pruned to eliminate duplicates Z: 9 4.543 1.468 0.472 0.881 0.875 0.500 CB 0.615 Z: 14 17.015 1.749 0.881 0.882 0.923 0.769 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 2.335 1.388 0.335 0.300 0.800 0.400 N 0.881 Z: 6 3.207 1.284 0.425 0.767 1.000 0.800 CB 0.619 Z: 12 17.530 1.725 0.703 0.875 1.000 0.909 CA 1.309 12 residues pruned to eliminate duplicates Z: 8 9.613 1.795 0.273 0.638 1.000 0.714 CB 1.396 6 residues pruned to eliminate duplicates Z: 18 13.106 1.646 0.706 0.512 1.000 0.647 CB 1.118 16 residues pruned to eliminate duplicates Z: 17 6.401 1.526 0.337 0.424 0.938 0.625 CB 0.905 17 residues pruned to eliminate duplicates Z: 15 14.743 1.703 0.574 0.884 1.000 0.714 CB 1.062 15 residues pruned to eliminate duplicates Z: 18 13.025 1.718 0.552 0.608 1.000 0.647 CB 1.070 18 residues pruned to eliminate duplicates Z: 18 9.071 1.590 0.514 0.507 0.882 0.647 CB 1.028 18 residues pruned to eliminate duplicates Z: 11 9.277 1.586 0.664 0.694 0.900 0.500 CB 1.034 11 residues pruned to eliminate duplicates 6 1.811 1.398 0.951 0.295 0.400 0.400 CB 0.934 ? Z: 9 7.645 1.667 0.294 0.510 1.000 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 16 8.339 1.749 0.613 0.377 1.000 0.667 CB 0.870 16 residues pruned to eliminate duplicates Z: 15 19.549 1.805 0.896 0.837 1.000 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 11 11.086 1.758 0.459 0.930 1.000 1.000 CB 0.956 11 residues pruned to eliminate duplicates Z: 12 12.466 1.725 1.071 0.703 1.000 0.818 CB 0.874 12 residues pruned to eliminate duplicates Z: 16 21.308 1.916 0.936 0.824 0.933 0.467 CB 1.200 16 residues pruned to eliminate duplicates Z: 6 5.009 1.456 0.572 0.607 1.000 0.600 CB 0.884 Z: 7 5.718 1.628 0.434 0.579 0.833 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 7 3.343 1.380 0.829 0.550 0.500 0.333 CA 1.030 Z: 10 4.343 1.515 0.297 0.413 0.889 0.556 CB 0.908 Z: 12 5.498 1.516 0.349 0.443 0.909 0.455 CB 0.945 7 residues pruned to eliminate duplicates Z: 8 3.942 1.537 0.869 0.358 0.714 0.429 CB 0.846 Z: 8 6.929 1.649 0.595 0.407 1.000 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 12 7.576 1.594 0.488 0.549 0.909 0.727 CA 1.010 8 residues pruned to eliminate duplicates Z: 7 3.163 1.668 0.125 0.342 0.667 0.500 CA 1.226 Z: 50 20.739 1.672 0.528 0.638 0.939 0.612 CB 1.085 47 residues pruned to eliminate duplicates 6 1.382 1.344 -0.045 0.181 0.800 0.600 CB 0.884 ? Z: 16 10.541 1.535 1.035 0.351 0.867 0.400 CA 1.181 Z: 6 4.192 1.421 0.813 0.711 0.800 0.600 CB 0.752 Z: 6 4.126 1.653 0.214 0.490 0.800 0.600 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 2.793 1.292 0.318 0.468 0.800 0.400 O 0.947 Z: 7 3.638 1.390 0.125 0.813 1.000 0.667 CB 0.723 6 1.592 1.407 0.368 0.287 0.400 0.400 N 1.176 ? Z: 11 10.190 1.764 0.189 0.799 1.000 0.900 CB 1.183 11 residues pruned to eliminate duplicates Z: 12 9.295 1.531 0.439 0.839 0.818 0.545 CB 1.160 12 residues pruned to eliminate duplicates Z: 12 8.068 1.489 0.859 0.428 0.909 0.364 CB 1.041 6 residues pruned to eliminate duplicates Z: 19 22.210 1.827 0.684 0.701 1.000 0.889 CB 1.416 19 residues pruned to eliminate duplicates Z: 12 7.914 1.689 0.544 0.467 0.909 0.727 CB 1.040 12 residues pruned to eliminate duplicates Z: 15 14.936 1.681 0.564 0.810 1.000 0.357 CB 1.159 15 residues pruned to eliminate duplicates Z: 10 3.978 1.517 0.350 0.443 0.778 0.556 CB 0.883 Z: 9 12.198 1.763 1.119 0.893 0.750 0.375 CA 1.104 9 residues pruned to eliminate duplicates Z: 15 11.669 1.676 0.758 0.769 0.929 0.571 CB 0.898 15 residues pruned to eliminate duplicates Z: 10 11.078 1.634 0.714 0.820 1.000 0.778 CA 0.999 10 residues pruned to eliminate duplicates Z: 11 9.900 1.482 0.829 0.722 0.900 0.800 N 1.050 Z: 6 8.906 1.796 0.644 0.448 1.000 0.800 CA 1.422 6 residues pruned to eliminate duplicates Z: 19 18.898 1.681 1.033 0.860 0.944 0.778 CB 1.015 19 residues pruned to eliminate duplicates 6 1.839 1.551 0.252 0.579 0.800 0.600 CB 0.491 ? Z: 10 14.737 1.786 0.444 0.898 1.000 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 12 11.162 1.645 0.580 0.867 0.909 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 6 4.167 1.695 0.495 0.468 0.800 0.600 CB 0.949 6 residues pruned to eliminate duplicates Z: 8 4.388 1.558 0.458 0.738 0.714 0.714 CB 0.826 Z: 7 5.399 1.640 0.347 0.827 0.833 0.500 CB 0.903 7 residues pruned to eliminate duplicates Z: 11 6.513 1.635 0.075 0.788 0.900 0.800 CB 1.010 11 residues pruned to eliminate duplicates Z: 18 14.135 1.697 0.728 0.522 0.941 0.647 CA 1.216 18 residues pruned to eliminate duplicates Z: 11 6.427 1.503 0.528 0.461 0.800 0.500 CA 1.150 11 residues pruned to eliminate duplicates Z: 13 7.163 1.413 0.681 0.504 0.833 0.750 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 2.993 1.421 0.491 0.395 0.800 0.600 CA 0.882 Z: 9 3.760 1.476 0.441 0.125 0.875 0.625 CA 1.142 Z: 16 10.979 1.704 0.638 0.676 0.733 0.467 CB 1.177 16 residues pruned to eliminate duplicates Z: 11 3.928 1.429 0.284 0.448 0.700 0.600 CB 1.020 Z: 6 3.759 1.430 0.240 0.380 1.000 1.000 C 1.078 Z: 7 6.721 1.428 0.493 0.561 1.000 0.667 N 1.214 7 residues pruned to eliminate duplicates Z: 20 11.047 1.654 0.648 0.595 0.947 0.579 CB 0.897 20 residues pruned to eliminate duplicates Z: 17 15.223 1.646 0.721 0.883 0.938 0.875 CB 1.036 14 residues pruned to eliminate duplicates Z: 14 12.627 1.692 0.254 0.880 0.923 0.846 CB 1.296 14 residues pruned to eliminate duplicates Z: 8 6.027 1.435 0.567 0.869 0.571 0.429 CB 1.294 6 residues pruned to eliminate duplicates Z: 8 3.898 1.519 0.358 0.358 0.714 0.429 CA 1.166 9 residues pruned to eliminate duplicates Z: 13 13.820 1.635 0.677 0.843 0.833 0.583 CB 1.300 13 residues pruned to eliminate duplicates Z: 14 15.159 1.765 0.830 0.812 0.923 0.769 CB 1.075 14 residues pruned to eliminate duplicates Z: 9 4.091 1.584 0.063 0.428 0.750 0.375 CB 1.234 Z: 14 5.159 1.453 0.447 0.477 0.923 0.615 CB 0.755 Z: 14 15.570 1.733 0.637 0.849 0.923 0.615 CB 1.222 14 residues pruned to eliminate duplicates Z: 17 17.215 1.745 0.862 0.870 0.938 0.438 CB 1.031 17 residues pruned to eliminate duplicates Z: 6 3.384 1.611 0.081 0.252 0.800 0.400 CB 1.445 Z: 16 15.625 1.867 0.650 0.648 0.933 0.600 CB 1.222 16 residues pruned to eliminate duplicates Z: 14 15.859 1.761 0.827 0.829 0.923 0.692 CB 1.115 14 residues pruned to eliminate duplicates Z: 14 17.850 1.726 0.720 0.856 0.923 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 9 2.374 1.212 0.659 0.328 0.625 0.500 CB 0.807 9 residues pruned to eliminate duplicates Z: 9 6.292 1.306 0.437 0.788 0.875 0.625 CA 1.052 8 residues pruned to eliminate duplicates Z: 14 5.281 1.448 0.288 0.449 0.846 0.538 CB 0.979 10 residues pruned to eliminate duplicates Z: 22 5.419 1.508 0.558 0.257 0.619 0.333 CB 1.074 22 residues pruned to eliminate duplicates Z: 9 7.040 1.546 0.489 0.878 1.000 0.875 CB 0.785 9 residues pruned to eliminate duplicates Z: 18 11.821 1.633 0.396 0.695 0.824 0.529 CA 1.279 11 residues pruned to eliminate duplicates Z: 6 7.008 1.869 0.093 0.849 1.000 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 17 17.487 1.777 0.804 0.749 1.000 0.500 CB 1.092 17 residues pruned to eliminate duplicates Z: 10 3.828 1.488 0.598 0.181 0.667 0.222 CB 1.182 Z: 8 4.767 1.553 -0.090 0.842 1.000 1.000 CB 0.950 Z: 11 4.404 1.413 0.807 0.273 0.800 0.400 CA 0.883 Z: 7 2.515 1.501 0.161 0.339 1.000 0.500 CB 0.702 Z: 10 4.108 1.420 0.545 0.323 0.889 0.556 CB 0.853 8 residues pruned to eliminate duplicates Z: 12 10.089 1.615 0.753 0.767 0.909 0.636 CB 0.932 12 residues pruned to eliminate duplicates Z: 13 5.504 1.466 0.402 0.516 0.750 0.333 CB 1.015 Z: 13 4.044 1.478 0.280 0.381 0.833 0.667 CB 0.840 Z: 17 8.678 1.501 0.601 0.407 0.875 0.500 CA 1.137 15 residues pruned to eliminate duplicates Z: 7 4.313 1.595 0.076 0.352 1.000 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 31 12.904 1.652 0.488 0.508 0.867 0.500 CB 1.098 37 residues pruned to eliminate duplicates Z: 7 3.717 1.520 0.783 0.618 0.833 0.833 CB 0.601 Z: 9 8.502 1.601 0.207 0.854 1.000 0.875 CB 1.149 7 1.983 1.445 0.078 0.340 0.667 0.333 CB 0.928 ? Z: 30 19.529 1.704 0.479 0.677 1.000 0.621 CB 1.223 24 residues pruned to eliminate duplicates Z: 7 2.723 1.549 0.559 0.578 0.667 0.667 CB 0.641 Z: 9 2.577 1.392 0.259 0.195 1.000 0.500 CA 0.747 Z: 6 6.325 1.568 0.303 0.781 1.000 0.800 CB 1.081 15 residues pruned to eliminate duplicates Z: 12 2.324 1.318 0.470 0.192 0.636 0.364 CB 0.821 Z: 7 4.431 1.527 0.334 0.434 0.833 0.667 CA 1.141 Z: 14 13.565 1.640 0.845 0.752 0.923 0.538 CB 1.075 14 residues pruned to eliminate duplicates Z: 8 3.220 1.361 0.538 0.246 0.714 0.429 N 1.091 Z: 12 11.050 1.656 0.749 0.715 0.818 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 10 10.093 1.698 0.498 0.743 1.000 0.889 CA 1.064 4 residues pruned to eliminate duplicates Z: 17 12.527 1.719 0.675 0.517 0.875 0.500 CA 1.222 17 residues pruned to eliminate duplicates Z: 14 15.765 1.734 0.528 0.877 0.923 0.692 CB 1.297 14 residues pruned to eliminate duplicates 7 1.684 1.345 0.714 0.128 0.500 0.333 CB 0.950 ? Z: 19 11.439 1.711 0.696 0.515 0.889 0.611 CB 1.030 19 residues pruned to eliminate duplicates Z: 6 6.633 1.445 0.737 0.615 1.000 0.600 N 1.060 6 1.519 1.251 0.295 0.352 1.000 0.800 CB 0.492 ? Z: 8 6.103 1.455 0.683 0.449 0.857 0.429 N 1.158 8 residues pruned to eliminate duplicates Z: 6 3.976 1.398 0.501 0.469 1.000 0.600 CA 0.875 Z: 15 4.910 1.513 0.266 0.342 0.857 0.500 CB 0.949 Z: 6 9.163 1.588 0.707 0.748 1.000 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 7 3.904 1.486 0.779 0.896 1.000 0.667 CB 0.432 Z: 11 8.032 1.398 0.856 0.882 1.000 0.800 CB 0.708 9 residues pruned to eliminate duplicates Z: 12 14.319 1.701 0.568 0.896 1.000 0.818 CB 1.160 12 residues pruned to eliminate duplicates Z: 13 8.245 1.546 0.516 0.551 0.833 0.750 CA 1.160 Z: 13 11.771 1.525 0.545 0.863 0.917 0.750 CB 1.154 11 residues pruned to eliminate duplicates Z: 9 3.572 1.525 0.125 0.396 0.875 0.750 CA 0.939 Z: 6 3.702 1.409 0.987 0.450 0.800 0.800 N 0.777 Z: 9 7.530 1.736 0.558 0.451 0.875 0.750 CB 1.183 8 residues pruned to eliminate duplicates Z: 11 7.344 1.659 0.479 0.477 0.900 0.700 CA 1.076 12 residues pruned to eliminate duplicates Z: 6 3.102 1.411 0.734 0.305 0.800 0.600 CA 0.880 Z: 7 7.321 1.701 0.458 0.779 1.000 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 2.822 1.420 0.409 0.405 0.800 0.400 CA 0.872 Z: 10 11.071 1.605 0.884 0.867 1.000 0.444 CB 0.893 10 residues pruned to eliminate duplicates Z: 10 4.697 1.543 0.083 0.423 0.889 0.333 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 5.770 1.656 0.291 0.865 1.000 1.000 CA 0.884 6 residues pruned to eliminate duplicates Z: 7 4.058 1.425 0.308 0.309 1.000 0.667 CB 1.098 6 residues pruned to eliminate duplicates Z: 13 7.770 1.642 0.495 0.419 0.917 0.750 CB 1.085 22 residues pruned to eliminate duplicates Z: 12 9.719 1.624 0.877 0.635 0.818 0.818 CB 1.035 12 residues pruned to eliminate duplicates Z: 7 3.680 1.378 0.474 0.748 1.000 0.833 CB 0.593 Z: 9 4.959 1.104 0.635 0.734 1.000 0.625 C 0.788 Z: 7 3.487 1.514 0.162 0.457 0.833 0.667 CB 1.015 7 residues pruned to eliminate duplicates Z: 6 4.787 1.379 0.713 0.693 1.000 0.600 CB 0.759 Z: 8 3.424 1.289 0.676 0.584 0.857 0.714 CB 0.644 Z: 6 3.339 1.292 0.458 0.363 1.000 0.400 C 0.918 Z: 13 5.369 1.508 0.482 0.483 0.917 0.583 CB 0.769 13 residues pruned to eliminate duplicates Z: 8 5.849 1.638 0.069 0.564 1.000 0.571 N 1.187 6 1.840 1.032 0.728 0.480 0.800 0.600 CB 0.589 ? Z: 6 3.672 1.385 0.520 0.733 1.000 0.800 O 0.633 Z: 8 8.941 1.676 0.579 0.438 1.000 0.714 CB 1.361 8 residues pruned to eliminate duplicates Z: 15 7.082 1.497 0.672 0.421 0.929 0.714 CA 0.884 14 residues pruned to eliminate duplicates Z: 9 4.724 1.364 0.316 0.527 0.875 0.875 N 1.035 8 residues pruned to eliminate duplicates Z: 10 11.650 1.618 0.811 0.887 1.000 0.444 CB 0.955 11 residues pruned to eliminate duplicates Z: 22 11.988 1.535 0.552 0.663 0.810 0.667 CB 1.166 22 residues pruned to eliminate duplicates Z: 6 2.124 1.372 0.885 0.360 0.800 0.600 CB 0.534 Z: 10 11.888 1.739 0.424 0.874 1.000 0.889 CB 1.165 15 residues pruned to eliminate duplicates Z: 6 2.842 1.348 0.829 0.163 0.800 0.600 CB 0.971 6 1.791 1.405 0.302 0.280 0.800 0.400 CB 0.702 ? Z: 8 5.012 1.408 0.167 0.693 1.000 0.714 N 0.966 461 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 9 D: 12 E: 9 F: 48 G: 15 H: 29 I: 9 J: 6 K: 17 L: 10 M: 13 N: 9 O: 7 P: 9 Q: 13 R: 10 S: 11 T: 31 U: 35 V: 10 W: 52 X: 13 Y: 7 Z: 56 CC for partial structure against native data = 32.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.418, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2605 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 623 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 38.826 2.047 0.776 0.883 1.000 0.688 CB 1.365 B: 19 25.922 2.054 0.608 0.775 1.000 0.778 CA 1.450 C: 13 13.180 1.922 0.404 0.828 0.917 0.917 CA 1.158 D: 13 22.219 1.991 0.475 0.906 1.000 0.750 CB 1.554 E: 30 39.714 2.045 0.801 0.886 0.966 0.552 CB 1.497 29 residues pruned to eliminate duplicates F: 10 11.539 1.914 0.544 0.706 1.000 0.556 CA 1.079 G: 47 38.873 2.043 0.469 0.910 1.000 0.870 CA 1.354 33 residues pruned to eliminate duplicates H: 47 46.157 2.022 0.703 0.924 0.978 0.913 CA 1.418 47 residues pruned to eliminate duplicates I: 12 20.739 2.019 0.405 0.878 1.000 0.727 CB 1.601 12 residues pruned to eliminate duplicates J: 15 35.116 2.090 1.113 0.921 1.000 0.643 CB 1.496 15 residues pruned to eliminate duplicates K: 16 27.138 2.123 0.771 0.912 1.000 0.667 CA 1.319 16 residues pruned to eliminate duplicates L: 13 26.502 2.002 0.884 0.936 1.000 0.667 CA 1.413 13 residues pruned to eliminate duplicates M: 12 19.800 2.083 0.502 0.894 1.000 0.909 CA 1.368 12 residues pruned to eliminate duplicates N: 32 33.115 2.000 0.549 0.911 0.968 0.871 CA 1.406 32 residues pruned to eliminate duplicates O: 17 29.978 2.005 0.859 0.938 1.000 1.000 CA 1.399 17 residues pruned to eliminate duplicates P: 47 44.663 1.997 0.707 0.892 1.000 0.870 CA 1.387 47 residues pruned to eliminate duplicates Q: 12 16.967 1.875 0.462 0.881 0.909 0.636 CB 1.487 12 residues pruned to eliminate duplicates R: 10 14.635 1.734 0.656 0.917 1.000 0.889 CB 1.198 S: 18 27.298 2.090 0.773 0.758 1.000 0.647 CA 1.420 18 residues pruned to eliminate duplicates T: 17 25.133 2.090 0.530 0.853 1.000 0.750 CA 1.452 17 residues pruned to eliminate duplicates U: 16 38.590 2.120 1.234 0.928 1.000 0.800 CA 1.473 16 residues pruned to eliminate duplicates V: 27 21.233 1.744 0.742 0.796 0.885 0.538 CB 1.195 W: 18 23.488 2.082 0.487 0.765 0.941 0.706 CA 1.547 18 residues pruned to eliminate duplicates X: 13 18.725 1.955 0.570 0.889 1.000 0.750 CA 1.267 12 residues pruned to eliminate duplicates Y: 32 32.434 1.931 0.841 0.830 0.871 0.548 CB 1.415 32 residues pruned to eliminate duplicates Z: 17 33.520 2.000 1.193 0.866 1.000 0.625 CB 1.399 15 residues pruned to eliminate duplicates Z: 12 14.494 1.867 0.381 0.881 1.000 0.818 CB 1.228 Z: 11 16.197 2.053 0.411 0.894 0.800 0.700 CB 1.585 11 residues pruned to eliminate duplicates Z: 17 21.054 1.813 0.553 0.849 1.000 0.750 CA 1.386 Z: 15 29.101 1.945 0.913 0.910 1.000 0.786 CA 1.482 Z: 15 28.457 2.002 1.306 0.885 1.000 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 25 34.669 1.979 1.183 0.895 0.958 0.458 CB 1.226 25 residues pruned to eliminate duplicates Z: 16 19.712 1.899 0.436 0.891 1.000 0.867 CA 1.341 16 residues pruned to eliminate duplicates Z: 13 21.294 1.965 0.727 0.890 1.000 0.750 CA 1.303 14 residues pruned to eliminate duplicates Z: 12 10.018 1.668 0.633 0.544 0.818 0.636 CA 1.299 Z: 16 11.136 1.744 0.587 0.569 0.867 0.533 CB 1.121 Z: 14 16.925 1.820 0.288 0.829 1.000 0.615 CB 1.507 14 residues pruned to eliminate duplicates Z: 13 20.823 2.031 0.638 0.906 1.000 1.000 CA 1.285 14 residues pruned to eliminate duplicates Z: 28 34.482 2.046 0.685 0.852 0.963 0.778 CA 1.478 28 residues pruned to eliminate duplicates Z: 15 24.014 1.836 0.812 0.923 1.000 0.571 CA 1.356 15 residues pruned to eliminate duplicates Z: 18 24.189 1.827 0.638 0.910 1.000 0.529 N 1.391 16 residues pruned to eliminate duplicates Z: 12 35.407 2.129 1.216 0.919 1.000 0.727 CA 1.595 12 residues pruned to eliminate duplicates Z: 6 8.695 2.169 -0.066 0.870 1.000 1.000 CB 1.401 Z: 12 14.256 2.009 0.370 0.884 0.909 0.818 CA 1.241 11 residues pruned to eliminate duplicates Z: 11 27.275 2.177 1.008 0.908 0.900 0.700 CA 1.557 11 residues pruned to eliminate duplicates Z: 11 15.213 1.883 0.216 0.864 1.000 0.600 CB 1.541 Z: 15 31.879 2.104 1.008 0.906 1.000 0.786 CA 1.434 15 residues pruned to eliminate duplicates Z: 17 34.240 2.102 1.189 0.892 1.000 0.938 CA 1.336 18 residues pruned to eliminate duplicates Z: 16 30.514 2.010 0.985 0.862 1.000 0.600 CB 1.450 16 residues pruned to eliminate duplicates Z: 15 17.853 1.819 0.794 0.860 0.857 0.571 CB 1.254 15 residues pruned to eliminate duplicates Z: 49 44.911 2.013 0.682 0.886 1.000 0.792 CA 1.381 49 residues pruned to eliminate duplicates Z: 15 18.369 1.894 0.553 0.894 1.000 0.714 CB 1.198 5 residues pruned to eliminate duplicates Z: 41 42.942 1.999 0.906 0.870 0.975 0.625 CA 1.335 41 residues pruned to eliminate duplicates Z: 17 28.828 2.066 0.763 0.873 0.938 0.562 CA 1.537 17 residues pruned to eliminate duplicates Z: 15 22.365 2.011 0.463 0.918 0.929 0.500 CB 1.543 15 residues pruned to eliminate duplicates Z: 14 18.639 1.850 0.640 0.858 1.000 0.615 CB 1.254 14 residues pruned to eliminate duplicates Z: 18 21.420 1.999 0.452 0.814 0.941 0.824 CA 1.447 18 residues pruned to eliminate duplicates Z: 17 25.789 2.081 0.588 0.845 0.938 0.688 CB 1.547 17 residues pruned to eliminate duplicates Z: 11 10.322 1.871 0.320 0.802 0.900 0.900 CB 1.127 11 residues pruned to eliminate duplicates Z: 10 17.617 2.059 0.213 0.925 1.000 0.889 CB 1.650 10 residues pruned to eliminate duplicates Z: 47 28.023 1.921 0.314 0.648 0.957 0.739 CA 1.491 29 residues pruned to eliminate duplicates Z: 13 9.616 1.919 0.410 0.297 0.833 0.667 CB 1.544 2 residues pruned to eliminate duplicates Z: 7 9.377 1.960 0.735 0.501 0.667 0.667 O 1.687 Z: 16 22.280 2.052 0.753 0.912 1.000 0.933 CA 1.133 16 residues pruned to eliminate duplicates Z: 12 15.983 1.932 0.309 0.895 1.000 0.818 CA 1.366 11 residues pruned to eliminate duplicates Z: 13 25.002 2.045 0.697 0.930 1.000 0.917 CA 1.455 12 residues pruned to eliminate duplicates Z: 16 10.628 1.728 0.695 0.522 0.733 0.667 CA 1.250 Z: 28 37.412 1.999 0.789 0.899 1.000 0.815 CA 1.439 28 residues pruned to eliminate duplicates Z: 18 5.390 1.603 0.314 0.329 0.706 0.529 CB 1.061 Z: 17 28.657 2.090 0.947 0.883 1.000 0.812 CA 1.273 17 residues pruned to eliminate duplicates Z: 32 27.415 1.972 0.571 0.610 0.968 0.710 CB 1.480 36 residues pruned to eliminate duplicates Z: 11 12.117 1.842 0.300 0.835 0.800 0.500 CB 1.497 11 residues pruned to eliminate duplicates Z: 18 27.768 2.009 0.828 0.851 0.941 0.706 CB 1.443 18 residues pruned to eliminate duplicates Z: 7 8.529 1.827 1.156 0.462 0.833 0.500 CB 1.103 Z: 8 11.159 1.891 0.320 0.788 1.000 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 16 22.327 2.053 0.621 0.843 0.933 0.667 CA 1.382 16 residues pruned to eliminate duplicates Z: 21 12.068 1.629 0.810 0.375 0.850 0.500 CB 1.230 39 residues pruned to eliminate duplicates Z: 9 9.920 1.819 0.889 0.521 0.750 0.625 CB 1.333 Z: 11 13.874 1.959 0.062 0.895 1.000 0.900 CA 1.512 11 residues pruned to eliminate duplicates Z: 14 18.031 1.708 0.662 0.846 0.923 0.385 N 1.418 14 residues pruned to eliminate duplicates Z: 16 17.392 1.862 0.315 0.884 0.933 0.933 CB 1.420 16 residues pruned to eliminate duplicates Z: 17 35.801 2.020 1.091 0.935 1.000 0.938 CA 1.477 17 residues pruned to eliminate duplicates Z: 15 20.268 1.730 0.917 0.885 1.000 0.643 CA 1.179 14 residues pruned to eliminate duplicates Z: 15 33.138 2.056 1.176 0.915 1.000 0.429 CA 1.399 15 residues pruned to eliminate duplicates Z: 26 28.614 2.058 0.637 0.644 0.960 0.680 CB 1.547 26 residues pruned to eliminate duplicates Z: 17 15.173 2.015 0.277 0.573 0.938 0.750 CA 1.466 18 residues pruned to eliminate duplicates Z: 16 19.653 2.004 0.372 0.876 0.933 0.800 CA 1.437 16 residues pruned to eliminate duplicates Z: 11 15.557 1.909 0.724 0.847 0.900 0.500 CA 1.233 11 residues pruned to eliminate duplicates Z: 27 30.134 2.041 0.747 0.670 0.962 0.731 CA 1.473 27 residues pruned to eliminate duplicates Z: 21 14.067 1.882 0.375 0.448 0.900 0.700 CA 1.425 19 residues pruned to eliminate duplicates Z: 19 25.532 2.015 0.728 0.707 0.944 0.444 CA 1.517 19 residues pruned to eliminate duplicates Z: 10 13.900 2.120 0.071 0.932 1.000 1.000 CB 1.425 10 residues pruned to eliminate duplicates Z: 25 9.688 1.611 0.737 0.347 0.667 0.375 CB 1.251 25 residues pruned to eliminate duplicates Z: 9 11.241 1.884 0.743 0.867 1.000 0.750 CA 0.885 9 residues pruned to eliminate duplicates Z: 17 23.376 2.059 0.891 0.808 0.875 0.625 CB 1.311 17 residues pruned to eliminate duplicates Z: 16 13.401 1.922 0.429 0.441 0.933 0.733 CB 1.434 17 residues pruned to eliminate duplicates Z: 12 11.452 2.004 0.163 0.924 0.909 0.909 CA 1.144 12 residues pruned to eliminate duplicates Z: 12 12.267 1.755 0.599 0.903 0.909 0.818 CB 1.034 12 residues pruned to eliminate duplicates Z: 12 21.091 1.986 0.430 0.860 1.000 0.818 CA 1.647 12 residues pruned to eliminate duplicates Z: 12 18.073 1.894 0.760 0.866 1.000 0.909 CB 1.197 12 residues pruned to eliminate duplicates Z: 13 9.538 1.815 0.562 0.432 0.833 0.500 CA 1.250 Z: 10 15.092 2.045 0.443 0.689 1.000 0.778 CA 1.433 Z: 52 31.015 1.940 0.785 0.620 0.922 0.647 CB 1.215 39 residues pruned to eliminate duplicates Z: 40 30.638 2.024 0.460 0.700 0.923 0.744 CB 1.498 40 residues pruned to eliminate duplicates Z: 19 10.551 1.724 0.787 0.469 0.722 0.556 CB 1.154 24 residues pruned to eliminate duplicates Z: 14 9.046 1.785 0.538 0.410 0.923 0.615 CB 1.089 Z: 15 22.217 1.929 0.593 0.893 1.000 0.786 CB 1.387 16 residues pruned to eliminate duplicates Z: 15 29.466 2.035 0.902 0.896 1.000 0.571 CA 1.457 15 residues pruned to eliminate duplicates Z: 13 18.846 1.936 0.485 0.924 0.917 0.750 CA 1.450 13 residues pruned to eliminate duplicates Z: 15 7.480 1.538 1.139 0.385 0.643 0.500 CB 1.068 Z: 27 26.224 2.003 0.775 0.668 1.000 0.808 CA 1.239 27 residues pruned to eliminate duplicates Z: 47 46.017 2.044 0.728 0.901 1.000 0.891 CA 1.371 47 residues pruned to eliminate duplicates Z: 17 9.325 1.849 0.301 0.352 0.938 0.500 CB 1.212 16 residues pruned to eliminate duplicates Z: 16 21.254 1.844 0.705 0.900 0.933 0.733 CB 1.335 16 residues pruned to eliminate duplicates Z: 12 15.912 1.810 0.314 0.878 1.000 1.000 CA 1.464 11 residues pruned to eliminate duplicates Z: 14 16.609 1.897 0.484 0.888 1.000 0.692 CB 1.179 14 residues pruned to eliminate duplicates Z: 10 13.108 1.838 0.186 0.872 1.000 0.556 CB 1.460 10 residues pruned to eliminate duplicates Z: 12 14.698 1.847 0.255 0.843 0.909 0.818 CB 1.565 12 residues pruned to eliminate duplicates 6 1.804 1.486 0.245 0.290 0.600 0.400 N 0.920 ? Z: 27 29.243 2.042 0.683 0.814 1.000 0.962 CA 1.270 27 residues pruned to eliminate duplicates Z: 34 41.996 2.012 0.896 0.894 1.000 0.818 CA 1.375 34 residues pruned to eliminate duplicates Z: 19 11.115 1.747 0.563 0.401 1.000 0.500 CB 1.066 Z: 11 7.354 1.870 0.229 0.427 0.800 0.700 CB 1.365 Z: 48 53.418 2.038 0.797 0.933 1.000 0.830 CA 1.486 48 residues pruned to eliminate duplicates Z: 7 10.483 1.932 0.599 0.563 0.833 0.667 N 1.563 7 residues pruned to eliminate duplicates Z: 19 24.629 2.086 0.626 0.734 0.944 0.611 CA 1.469 19 residues pruned to eliminate duplicates Z: 6 2.720 1.596 0.328 0.481 0.600 0.600 N 0.975 6 residues pruned to eliminate duplicates Z: 14 18.682 1.858 0.767 0.904 0.846 0.231 CB 1.328 14 residues pruned to eliminate duplicates Z: 32 31.227 2.005 0.597 0.846 0.968 0.839 CA 1.344 32 residues pruned to eliminate duplicates Z: 46 28.849 1.943 0.380 0.619 0.956 0.667 CB 1.499 46 residues pruned to eliminate duplicates Z: 14 15.881 1.894 0.486 0.839 0.923 0.846 CA 1.267 13 residues pruned to eliminate duplicates Z: 15 28.702 2.192 0.818 0.824 0.929 0.500 CB 1.566 15 residues pruned to eliminate duplicates Z: 19 8.321 1.814 0.343 0.385 0.889 0.611 CB 1.023 14 residues pruned to eliminate duplicates Z: 15 34.450 2.096 1.220 0.909 1.000 0.357 CA 1.405 15 residues pruned to eliminate duplicates Z: 16 8.899 1.873 0.258 0.365 0.933 0.600 CB 1.208 16 residues pruned to eliminate duplicates Z: 9 9.103 1.782 0.410 0.867 0.875 0.875 CB 1.071 9 residues pruned to eliminate duplicates Z: 10 11.864 1.986 0.909 0.716 0.778 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 3.427 1.558 0.368 0.484 0.750 0.625 CB 0.770 9 residues pruned to eliminate duplicates Z: 13 13.334 1.795 0.594 0.751 1.000 0.583 CB 1.076 10 residues pruned to eliminate duplicates Z: 15 6.900 1.692 0.215 0.373 0.857 0.571 CA 1.200 Z: 15 22.833 1.882 0.949 0.861 0.929 0.571 CA 1.317 15 residues pruned to eliminate duplicates Z: 31 31.787 1.917 0.575 0.862 0.967 0.767 CA 1.461 31 residues pruned to eliminate duplicates Z: 12 10.862 1.787 0.502 0.738 0.818 0.545 CA 1.205 12 residues pruned to eliminate duplicates Z: 13 10.183 1.783 0.360 0.635 0.917 0.667 CA 1.165 11 residues pruned to eliminate duplicates Z: 10 11.730 1.691 0.633 0.645 1.000 0.556 CA 1.237 10 residues pruned to eliminate duplicates Z: 17 14.575 1.824 0.086 0.888 1.000 0.812 CA 1.325 17 residues pruned to eliminate duplicates Z: 14 8.220 1.818 0.258 0.376 0.846 0.462 CA 1.344 15 residues pruned to eliminate duplicates Z: 9 5.523 1.603 -0.055 0.731 0.875 0.875 CB 1.196 Z: 37 36.444 2.032 0.519 0.778 1.000 0.861 CB 1.539 45 residues pruned to eliminate duplicates Z: 48 43.833 2.029 0.686 0.907 1.000 0.787 CA 1.328 48 residues pruned to eliminate duplicates Z: 14 8.919 1.791 0.572 0.414 0.846 0.385 CB 1.136 Z: 9 6.580 1.534 0.486 0.562 1.000 0.625 CB 0.961 Z: 37 15.512 1.762 0.532 0.370 0.889 0.500 CA 1.238 27 residues pruned to eliminate duplicates Z: 33 26.662 1.988 0.517 0.632 0.969 0.656 CB 1.425 33 residues pruned to eliminate duplicates Z: 20 20.383 1.829 0.543 0.636 1.000 0.737 CB 1.459 22 residues pruned to eliminate duplicates Z: 7 7.228 1.819 0.283 0.617 0.833 0.667 N 1.359 7 residues pruned to eliminate duplicates Z: 48 48.159 2.023 0.797 0.904 0.979 0.766 CB 1.405 48 residues pruned to eliminate duplicates Z: 7 13.179 1.898 0.798 0.827 1.000 0.833 CA 1.188 Z: 14 9.856 1.549 0.676 0.472 0.846 0.615 CA 1.280 7 residues pruned to eliminate duplicates Z: 12 12.639 1.676 0.654 0.906 1.000 0.636 CB 0.977 12 residues pruned to eliminate duplicates Z: 12 15.334 1.830 0.792 0.473 1.000 0.727 CB 1.449 14 residues pruned to eliminate duplicates Z: 16 11.181 1.649 0.781 0.394 0.800 0.400 C 1.374 16 residues pruned to eliminate duplicates Z: 8 7.084 1.735 -0.003 0.804 1.000 0.714 CB 1.187 Z: 31 31.307 2.004 0.681 0.646 0.967 0.667 CB 1.532 31 residues pruned to eliminate duplicates Z: 44 29.848 1.964 0.358 0.658 0.953 0.744 CA 1.547 44 residues pruned to eliminate duplicates Z: 11 16.359 1.924 0.301 0.873 1.000 0.900 CB 1.505 11 residues pruned to eliminate duplicates Z: 12 4.035 1.712 0.426 0.369 0.727 0.364 CB 0.788 Z: 9 8.316 1.693 0.661 0.757 0.875 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 11 7.662 1.768 0.365 0.485 0.800 0.700 CB 1.273 10 residues pruned to eliminate duplicates Z: 18 26.837 2.076 0.870 0.806 0.882 0.647 CA 1.456 18 residues pruned to eliminate duplicates Z: 6 4.719 1.586 0.397 0.428 0.800 0.600 CA 1.283 Z: 12 11.840 1.695 0.406 0.819 0.909 0.545 CB 1.250 12 residues pruned to eliminate duplicates Z: 6 3.437 1.446 0.525 0.367 0.800 0.600 N 1.004 Z: 18 25.079 2.125 0.766 0.752 0.882 0.647 CB 1.467 18 residues pruned to eliminate duplicates Z: 35 24.378 1.906 0.580 0.637 0.912 0.676 CA 1.339 36 residues pruned to eliminate duplicates Z: 8 5.937 1.789 0.820 0.375 0.571 0.571 CA 1.378 8 residues pruned to eliminate duplicates Z: 19 15.415 1.881 0.411 0.535 0.889 0.667 CA 1.488 Z: 14 13.699 1.930 0.390 0.848 0.769 0.462 CB 1.366 14 residues pruned to eliminate duplicates Z: 17 11.225 1.601 0.929 0.445 0.812 0.500 CB 1.183 Z: 17 25.558 1.882 0.707 0.918 1.000 0.812 CA 1.403 17 residues pruned to eliminate duplicates Z: 17 20.251 1.942 0.572 0.756 0.938 0.312 CA 1.408 17 residues pruned to eliminate duplicates Z: 27 19.932 1.794 0.569 0.776 0.962 0.654 CB 1.131 20 residues pruned to eliminate duplicates Z: 9 4.579 1.415 0.433 0.399 0.750 0.500 CA 1.184 Z: 48 46.066 2.015 0.840 0.895 0.957 0.638 CB 1.357 48 residues pruned to eliminate duplicates Z: 21 12.349 1.787 0.340 0.431 0.950 0.550 CB 1.304 21 residues pruned to eliminate duplicates Z: 29 16.223 1.761 0.603 0.520 0.893 0.536 CB 1.193 23 residues pruned to eliminate duplicates Z: 7 4.641 1.695 0.242 0.498 1.000 0.500 CB 0.902 7 residues pruned to eliminate duplicates Z: 16 26.457 1.999 0.721 0.915 1.000 0.667 CA 1.403 16 residues pruned to eliminate duplicates Z: 17 12.410 1.796 0.504 0.514 0.938 0.562 CA 1.208 16 residues pruned to eliminate duplicates Z: 15 18.848 1.822 0.550 0.851 1.000 0.714 CB 1.320 14 residues pruned to eliminate duplicates Z: 12 17.163 1.855 0.488 0.861 1.000 0.727 CB 1.378 12 residues pruned to eliminate duplicates Z: 12 13.661 1.805 0.637 0.487 0.909 0.636 CA 1.554 12 residues pruned to eliminate duplicates Z: 14 13.169 1.807 0.575 0.798 0.923 0.769 CA 1.071 13 residues pruned to eliminate duplicates Z: 7 4.654 1.666 0.930 0.636 0.833 0.500 CA 0.624 7 residues pruned to eliminate duplicates Z: 15 24.645 2.004 0.598 0.912 1.000 0.786 CA 1.457 15 residues pruned to eliminate duplicates Z: 35 39.443 1.983 0.958 0.879 0.912 0.529 CB 1.386 35 residues pruned to eliminate duplicates Z: 16 25.695 2.053 0.902 0.886 1.000 0.600 CA 1.226 16 residues pruned to eliminate duplicates Z: 14 15.517 1.766 0.368 0.833 0.923 0.462 CA 1.448 14 residues pruned to eliminate duplicates Z: 10 12.521 1.778 0.826 0.886 0.889 0.778 CA 1.043 10 residues pruned to eliminate duplicates Z: 27 20.915 1.916 0.404 0.769 0.962 0.423 CB 1.249 29 residues pruned to eliminate duplicates Z: 23 11.650 1.678 0.326 0.484 0.909 0.545 CB 1.247 22 residues pruned to eliminate duplicates Z: 7 5.431 1.657 0.359 0.712 0.667 0.667 CB 1.219 7 residues pruned to eliminate duplicates Z: 10 12.182 1.837 0.423 0.893 0.889 0.778 CB 1.255 9 residues pruned to eliminate duplicates Z: 22 12.811 1.644 0.279 0.834 0.952 0.810 CB 1.046 22 residues pruned to eliminate duplicates Z: 9 10.580 1.822 0.586 0.708 0.875 0.750 CB 1.224 Z: 21 10.997 1.815 0.339 0.517 0.850 0.650 CA 1.170 19 residues pruned to eliminate duplicates Z: 9 6.065 1.488 0.029 0.636 1.000 0.625 N 1.233 7 residues pruned to eliminate duplicates Z: 7 3.301 1.814 0.885 0.290 0.500 0.167 CB 0.998 9 residues pruned to eliminate duplicates Z: 17 22.427 1.863 0.538 0.871 1.000 0.688 CB 1.428 17 residues pruned to eliminate duplicates Z: 14 19.651 1.954 0.472 0.874 1.000 0.615 CB 1.379 14 residues pruned to eliminate duplicates Z: 8 7.583 1.631 0.287 0.640 1.000 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 10 3.601 1.441 0.773 0.399 0.556 0.556 CB 0.941 7 residues pruned to eliminate duplicates Z: 7 4.737 1.572 0.218 0.442 0.833 0.667 CA 1.287 Z: 15 16.415 1.799 0.489 0.852 1.000 0.857 CB 1.212 15 residues pruned to eliminate duplicates Z: 12 11.116 1.919 0.241 0.820 0.909 0.727 CA 1.174 12 residues pruned to eliminate duplicates Z: 9 4.560 1.575 0.315 0.324 0.875 0.500 CB 1.079 Z: 16 19.176 1.792 0.801 0.883 1.000 0.733 CB 1.110 15 residues pruned to eliminate duplicates Z: 15 32.898 2.100 1.156 0.917 1.000 0.786 CA 1.370 15 residues pruned to eliminate duplicates Z: 8 6.217 1.580 0.238 0.527 1.000 0.714 CB 1.170 Z: 16 6.625 1.564 0.208 0.545 0.800 0.600 CB 1.083 Z: 8 6.891 1.638 0.804 0.507 1.000 0.714 CB 0.875 7 residues pruned to eliminate duplicates Z: 14 18.637 1.886 0.604 0.930 1.000 1.000 CA 1.195 14 residues pruned to eliminate duplicates 6 1.022 1.287 0.154 0.442 0.800 0.400 N 0.408 ? Z: 12 27.518 2.125 0.986 0.922 1.000 0.182 CB 1.382 12 residues pruned to eliminate duplicates Z: 16 11.823 1.837 0.569 0.560 1.000 0.733 CA 0.999 15 residues pruned to eliminate duplicates Z: 47 43.499 2.046 0.650 0.917 1.000 0.826 CA 1.341 47 residues pruned to eliminate duplicates Z: 12 12.615 1.702 0.740 0.569 1.000 0.636 CB 1.201 12 residues pruned to eliminate duplicates Z: 6 6.967 1.883 0.504 0.591 1.000 0.600 CB 1.009 5 residues pruned to eliminate duplicates Z: 31 44.274 2.039 1.011 0.866 1.000 0.567 CB 1.443 39 residues pruned to eliminate duplicates Z: 14 11.453 1.563 0.174 0.842 1.000 0.846 CA 1.290 14 residues pruned to eliminate duplicates Z: 7 9.879 1.908 0.566 0.583 0.833 0.833 CB 1.495 7 residues pruned to eliminate duplicates Z: 9 7.518 1.729 0.919 0.431 0.625 0.500 CA 1.376 9 residues pruned to eliminate duplicates Z: 17 17.546 1.768 0.480 0.823 1.000 0.438 CA 1.266 17 residues pruned to eliminate duplicates Z: 11 5.554 1.464 0.405 0.486 0.800 0.400 CB 1.083 10 residues pruned to eliminate duplicates Z: 10 19.651 1.885 0.981 0.591 1.000 0.778 O 1.608 10 residues pruned to eliminate duplicates Z: 13 6.414 1.858 0.428 0.387 0.750 0.250 CB 1.049 16 residues pruned to eliminate duplicates Z: 23 13.364 1.786 0.417 0.468 0.909 0.636 CA 1.279 23 residues pruned to eliminate duplicates Z: 10 8.505 1.688 0.533 0.622 0.889 0.556 CA 1.098 8 residues pruned to eliminate duplicates Z: 14 18.783 2.005 0.750 0.594 0.923 0.692 CA 1.470 Z: 8 9.493 1.820 0.289 0.678 1.000 0.714 CA 1.299 8 residues pruned to eliminate duplicates Z: 20 10.240 1.664 0.550 0.334 0.947 0.579 CA 1.153 20 residues pruned to eliminate duplicates Z: 11 16.303 1.852 0.619 0.923 1.000 0.900 CB 1.209 11 residues pruned to eliminate duplicates Z: 19 16.262 1.905 0.421 0.604 0.944 0.833 CA 1.359 19 residues pruned to eliminate duplicates Z: 18 4.833 1.528 0.474 0.331 0.647 0.412 CB 0.968 17 residues pruned to eliminate duplicates Z: 10 11.874 1.627 0.434 0.902 1.000 0.889 CB 1.210 Z: 12 5.050 1.527 0.068 0.333 0.909 0.364 CB 1.233 Z: 7 15.241 1.953 0.930 0.821 1.000 1.000 CA 1.249 9 residues pruned to eliminate duplicates Z: 43 28.992 1.968 0.345 0.637 0.976 0.786 CB 1.522 43 residues pruned to eliminate duplicates Z: 7 4.876 1.679 0.299 0.597 0.833 0.667 CB 0.998 5 residues pruned to eliminate duplicates Z: 8 7.899 1.698 0.720 0.711 1.000 0.714 CB 0.844 7 residues pruned to eliminate duplicates Z: 11 7.488 1.624 0.591 0.507 0.900 0.500 CB 1.011 11 residues pruned to eliminate duplicates Z: 14 15.972 1.889 0.461 0.868 0.846 0.308 CB 1.386 14 residues pruned to eliminate duplicates Z: 12 9.795 1.786 1.018 0.340 0.818 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 8 5.644 1.506 0.297 0.799 0.857 0.857 CB 0.981 8 residues pruned to eliminate duplicates Z: 49 42.186 1.975 0.709 0.917 0.958 0.667 CB 1.329 49 residues pruned to eliminate duplicates Z: 8 4.561 1.550 0.047 0.497 0.857 0.571 CB 1.243 8 residues pruned to eliminate duplicates Z: 15 17.766 1.878 0.455 0.924 1.000 0.929 CB 1.220 15 residues pruned to eliminate duplicates Z: 15 35.642 2.080 1.242 0.938 1.000 0.500 CA 1.421 15 residues pruned to eliminate duplicates Z: 7 4.339 1.616 0.026 0.413 1.000 0.333 CB 1.170 Z: 9 11.682 1.992 0.148 0.886 1.000 0.750 CA 1.304 9 residues pruned to eliminate duplicates Z: 6 4.715 1.218 1.206 0.592 0.800 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 23 13.849 1.771 0.494 0.451 0.909 0.455 CA 1.291 23 residues pruned to eliminate duplicates Z: 15 18.843 1.929 0.684 0.778 0.857 0.429 CB 1.415 15 residues pruned to eliminate duplicates Z: 12 18.053 1.770 0.850 0.905 1.000 0.364 CB 1.183 14 residues pruned to eliminate duplicates Z: 48 48.885 1.998 1.006 0.866 0.936 0.660 CB 1.391 62 residues pruned to eliminate duplicates Z: 6 3.791 1.694 0.246 0.375 0.800 0.400 O 1.148 Z: 11 10.612 1.720 0.641 0.489 0.900 0.500 CB 1.336 11 residues pruned to eliminate duplicates Z: 12 7.254 1.487 0.622 0.381 1.000 0.545 CB 1.029 11 residues pruned to eliminate duplicates Z: 12 9.643 1.754 0.513 0.724 0.818 0.545 CB 1.094 12 residues pruned to eliminate duplicates Z: 24 12.668 1.632 0.514 0.487 0.870 0.522 CB 1.245 27 residues pruned to eliminate duplicates Z: 14 20.476 1.841 0.827 0.889 0.923 0.692 CA 1.317 14 residues pruned to eliminate duplicates Z: 41 26.498 1.936 0.537 0.607 0.950 0.600 CA 1.339 41 residues pruned to eliminate duplicates Z: 12 19.335 2.022 0.388 0.914 1.000 0.636 CB 1.468 12 residues pruned to eliminate duplicates Z: 15 17.405 1.857 0.579 0.838 0.929 0.429 CB 1.277 15 residues pruned to eliminate duplicates Z: 13 15.315 1.905 0.514 0.921 1.000 0.917 CA 1.079 13 residues pruned to eliminate duplicates Z: 27 17.637 1.757 0.460 0.636 0.885 0.808 CB 1.342 27 residues pruned to eliminate duplicates Z: 9 3.056 1.498 -0.221 0.640 1.000 0.750 CB 0.812 9 residues pruned to eliminate duplicates Z: 17 6.099 1.725 0.209 0.236 0.812 0.500 CB 1.223 23 residues pruned to eliminate duplicates Z: 26 18.670 1.788 0.398 0.784 0.880 0.720 CB 1.322 26 residues pruned to eliminate duplicates Z: 12 5.161 1.627 0.589 0.358 0.636 0.364 CB 1.102 12 residues pruned to eliminate duplicates Z: 12 10.601 1.858 0.673 0.451 0.909 0.727 CA 1.189 13 residues pruned to eliminate duplicates Z: 74 30.003 1.844 0.483 0.564 0.918 0.685 CB 1.316 112 residues pruned to eliminate duplicates Z: 12 4.541 1.566 0.649 0.374 0.545 0.455 CB 1.112 12 residues pruned to eliminate duplicates Z: 30 35.092 2.022 0.969 0.897 0.966 0.448 CB 1.213 30 residues pruned to eliminate duplicates Z: 11 6.986 1.721 0.710 0.424 0.700 0.400 CB 1.160 16 residues pruned to eliminate duplicates Z: 8 7.536 1.649 0.705 0.554 1.000 0.857 CB 0.961 8 residues pruned to eliminate duplicates Z: 9 4.534 1.367 0.357 0.749 0.625 0.375 CA 1.107 Z: 7 5.362 1.566 0.805 0.206 0.833 0.500 N 1.315 Z: 9 10.051 1.542 0.458 0.911 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 10 18.964 1.914 0.687 0.892 1.000 0.889 CB 1.406 10 residues pruned to eliminate duplicates Z: 10 6.256 1.699 0.158 0.382 0.889 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 17 16.325 1.848 0.378 0.886 1.000 0.750 CB 1.156 17 residues pruned to eliminate duplicates Z: 12 13.751 1.737 0.627 0.877 1.000 0.818 CB 1.066 11 residues pruned to eliminate duplicates Z: 8 3.156 1.608 0.765 0.228 0.429 0.429 CB 1.347 Z: 13 12.778 1.900 0.216 0.722 0.917 0.833 CA 1.425 Z: 10 8.126 1.552 0.313 0.819 0.889 0.889 CB 1.134 10 residues pruned to eliminate duplicates Z: 15 27.351 1.998 1.089 0.905 0.929 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 7 2.634 1.424 0.304 0.292 0.833 0.667 N 0.878 6 residues pruned to eliminate duplicates Z: 14 16.119 1.817 0.665 0.880 1.000 0.538 CA 1.071 14 residues pruned to eliminate duplicates Z: 8 3.608 1.439 0.220 0.224 0.857 0.429 CA 1.251 Z: 7 3.951 1.396 0.614 0.490 1.000 0.833 CA 0.723 7 residues pruned to eliminate duplicates Z: 6 6.165 1.682 0.779 0.827 1.000 0.800 CB 0.694 6 residues pruned to eliminate duplicates Z: 8 4.460 1.656 -0.069 0.860 1.000 0.857 CB 0.804 9 residues pruned to eliminate duplicates Z: 10 6.360 1.558 0.765 0.498 1.000 0.667 CB 0.772 10 residues pruned to eliminate duplicates Z: 16 22.279 1.957 0.668 0.887 0.867 0.467 CB 1.465 Z: 29 20.060 1.638 0.772 0.766 0.857 0.643 CB 1.203 29 residues pruned to eliminate duplicates Z: 8 3.168 1.517 0.410 0.276 0.714 0.286 N 1.010 Z: 14 22.317 2.041 0.392 0.921 1.000 1.000 CB 1.532 15 residues pruned to eliminate duplicates Z: 8 8.140 1.472 0.665 0.782 0.857 0.571 CA 1.142 9 residues pruned to eliminate duplicates Z: 17 22.657 1.821 0.776 0.844 0.938 0.438 CA 1.391 16 residues pruned to eliminate duplicates Z: 11 13.530 1.852 0.248 0.893 1.000 1.000 CA 1.330 11 residues pruned to eliminate duplicates Z: 17 20.514 1.729 0.806 0.850 1.000 0.688 CB 1.217 17 residues pruned to eliminate duplicates Z: 50 37.030 1.957 0.499 0.900 0.959 0.857 CA 1.343 50 residues pruned to eliminate duplicates Z: 13 8.837 1.640 0.482 0.409 0.917 0.417 CB 1.260 13 residues pruned to eliminate duplicates Z: 9 4.915 1.494 0.717 0.530 0.750 0.625 CB 0.877 9 residues pruned to eliminate duplicates Z: 11 17.944 1.938 0.696 0.899 1.000 0.700 CB 1.234 23 residues pruned to eliminate duplicates Z: 6 2.052 1.483 0.318 0.299 0.600 0.400 CA 0.980 6 residues pruned to eliminate duplicates Z: 21 18.797 2.024 0.640 0.485 0.900 0.650 CB 1.428 21 residues pruned to eliminate duplicates Z: 6 3.719 1.557 -0.155 0.605 1.000 0.400 C 1.144 5 residues pruned to eliminate duplicates Z: 19 14.729 1.900 0.646 0.504 0.944 0.500 CA 1.172 32 residues pruned to eliminate duplicates Z: 30 25.627 1.988 0.584 0.586 0.931 0.655 CA 1.494 30 residues pruned to eliminate duplicates Z: 6 3.412 1.662 0.114 0.331 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 2.753 1.523 0.558 0.328 0.600 0.600 CB 1.045 Z: 8 18.630 1.902 1.109 0.900 1.000 1.000 CA 1.253 7 residues pruned to eliminate duplicates Z: 17 15.443 1.968 0.572 0.434 0.938 0.750 CA 1.424 Z: 35 23.424 1.872 0.545 0.532 0.941 0.588 CB 1.430 35 residues pruned to eliminate duplicates Z: 39 16.929 1.816 0.547 0.549 0.868 0.553 CB 1.073 39 residues pruned to eliminate duplicates Z: 13 13.900 1.844 0.383 0.818 0.917 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 7 9.021 1.799 0.319 0.806 1.000 0.667 CB 1.188 7 residues pruned to eliminate duplicates Z: 8 3.715 1.452 0.321 0.429 0.857 0.714 CB 0.919 Z: 13 15.531 1.890 0.249 0.908 1.000 1.000 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 8.476 1.816 0.379 0.375 1.000 0.727 CA 1.166 12 residues pruned to eliminate duplicates Z: 17 13.807 1.778 0.343 0.769 0.938 0.688 CB 1.215 17 residues pruned to eliminate duplicates Z: 22 14.651 1.875 0.315 0.577 1.000 0.619 CB 1.204 40 residues pruned to eliminate duplicates 6 1.976 1.236 0.379 0.421 0.800 0.400 CB 0.704 ? Z: 7 4.190 1.528 0.744 0.444 0.667 0.333 N 1.020 7 residues pruned to eliminate duplicates Z: 11 12.739 1.654 0.398 0.892 1.000 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 18 18.126 1.761 0.641 0.845 1.000 0.471 CB 1.131 16 residues pruned to eliminate duplicates Z: 8 4.236 1.483 0.812 0.311 1.000 0.571 CB 0.735 Z: 7 4.186 1.292 0.524 0.831 0.833 0.500 CB 0.782 7 residues pruned to eliminate duplicates Z: 8 15.083 1.909 1.005 0.677 1.000 0.857 CA 1.265 11 residues pruned to eliminate duplicates Z: 9 2.110 1.473 0.450 0.147 0.625 0.500 N 0.863 9 residues pruned to eliminate duplicates Z: 8 7.343 1.700 0.526 0.612 0.857 0.714 CA 1.122 8 residues pruned to eliminate duplicates Z: 16 12.494 1.747 0.338 0.779 0.933 0.733 CA 1.157 16 residues pruned to eliminate duplicates Z: 17 14.888 1.837 0.610 0.501 0.938 0.688 CA 1.341 Z: 11 12.247 1.799 0.327 0.874 1.000 0.800 CB 1.180 11 residues pruned to eliminate duplicates Z: 14 6.509 1.675 0.089 0.587 0.923 0.615 CB 0.986 9 residues pruned to eliminate duplicates Z: 24 13.167 1.784 0.440 0.381 0.913 0.609 CA 1.328 20 residues pruned to eliminate duplicates Z: 12 8.834 1.681 0.622 0.823 1.000 0.545 CB 0.738 12 residues pruned to eliminate duplicates Z: 8 3.143 1.556 -0.205 0.512 1.000 0.429 CB 0.949 Z: 15 19.052 1.923 0.413 0.848 1.000 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 9 13.277 1.735 0.503 0.807 1.000 0.625 CA 1.378 9 residues pruned to eliminate duplicates Z: 12 12.963 1.672 0.395 0.894 1.000 1.000 CA 1.203 12 residues pruned to eliminate duplicates Z: 8 2.245 1.347 -0.091 0.359 0.857 0.571 CA 0.942 Z: 11 5.975 1.548 0.538 0.489 0.900 0.400 CB 0.892 11 residues pruned to eliminate duplicates Z: 9 2.587 1.508 0.076 0.279 0.875 0.625 CB 0.827 Z: 11 7.870 1.585 0.658 0.469 1.000 0.600 CB 0.977 11 residues pruned to eliminate duplicates Z: 7 3.238 1.558 -0.036 0.562 0.667 0.500 O 1.243 7 residues pruned to eliminate duplicates Z: 6 3.305 1.461 0.224 0.761 0.800 0.800 CB 0.819 Z: 11 3.785 1.623 0.812 0.303 0.600 0.400 N 0.845 Z: 9 6.000 1.560 0.177 0.487 0.875 0.625 CB 1.338 6 residues pruned to eliminate duplicates Z: 8 2.411 1.451 0.284 0.336 0.571 0.286 C 1.023 Z: 16 6.446 1.470 0.593 0.347 0.867 0.533 CB 0.969 Z: 16 8.380 1.735 0.354 0.402 0.800 0.600 CA 1.276 16 residues pruned to eliminate duplicates Z: 7 2.926 1.421 0.179 0.364 1.000 0.500 CB 0.825 Z: 50 40.971 1.956 0.677 0.891 0.939 0.571 CB 1.366 50 residues pruned to eliminate duplicates Z: 16 21.025 1.831 0.635 0.866 1.000 0.867 CB 1.328 16 residues pruned to eliminate duplicates Z: 13 8.344 1.680 0.501 0.599 0.833 0.583 CB 1.043 13 residues pruned to eliminate duplicates Z: 8 4.218 1.671 0.989 0.342 0.571 0.571 CB 0.997 Z: 7 8.860 1.834 0.733 0.507 1.000 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 12 13.629 1.723 0.596 0.895 1.000 1.000 CB 1.071 12 residues pruned to eliminate duplicates Z: 29 21.197 1.771 0.438 0.692 0.929 0.821 CA 1.420 29 residues pruned to eliminate duplicates Z: 15 13.103 1.902 0.788 0.445 0.929 0.571 CB 1.174 15 residues pruned to eliminate duplicates Z: 32 21.659 1.896 0.524 0.628 0.903 0.677 CB 1.322 32 residues pruned to eliminate duplicates Z: 9 10.380 1.644 0.544 0.745 1.000 0.750 CB 1.161 9 residues pruned to eliminate duplicates Z: 13 23.327 1.813 1.164 0.877 1.000 0.583 CB 1.246 13 residues pruned to eliminate duplicates Z: 10 8.987 1.777 0.747 0.732 0.778 0.778 CB 1.007 10 residues pruned to eliminate duplicates Z: 6 4.764 1.753 0.077 0.617 1.000 0.800 O 1.010 Z: 16 18.217 1.930 0.559 0.777 1.000 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 34 24.480 1.846 0.610 0.631 0.939 0.636 CA 1.349 34 residues pruned to eliminate duplicates Z: 9 7.757 1.607 0.194 0.873 0.875 0.875 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 4.373 1.324 0.641 0.501 1.000 0.429 CB 0.760 Z: 7 9.644 1.926 1.116 0.483 1.000 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 14 5.575 1.506 0.308 0.418 0.846 0.385 CB 1.011 12 residues pruned to eliminate duplicates Z: 7 3.269 1.405 0.543 0.376 0.667 0.500 C 1.054 7 residues pruned to eliminate duplicates Z: 13 8.411 1.757 0.511 0.435 0.917 0.583 CB 1.067 13 residues pruned to eliminate duplicates Z: 20 13.180 1.717 0.635 0.576 0.947 0.684 CA 1.056 20 residues pruned to eliminate duplicates Z: 14 9.809 1.804 0.386 0.463 0.923 0.615 CA 1.224 14 residues pruned to eliminate duplicates Z: 7 5.618 1.354 0.870 0.519 1.000 0.500 CB 0.889 Z: 13 12.010 1.694 0.195 0.831 0.917 0.833 CB 1.404 13 residues pruned to eliminate duplicates Z: 15 32.527 2.118 1.211 0.914 1.000 0.786 CA 1.313 15 residues pruned to eliminate duplicates Z: 10 4.312 1.437 0.533 0.195 0.889 0.222 CA 1.056 7 residues pruned to eliminate duplicates Z: 10 15.635 1.902 0.716 0.678 0.889 0.778 CB 1.525 9 residues pruned to eliminate duplicates Z: 6 4.739 1.818 0.944 0.100 0.800 0.400 CA 1.249 6 residues pruned to eliminate duplicates 6 1.796 1.645 0.008 0.613 0.600 0.400 CB 0.725 ? Z: 10 11.913 1.857 0.666 0.639 0.889 0.667 CA 1.268 Z: 6 3.147 1.538 0.211 0.324 1.000 0.400 CB 0.916 Z: 16 12.739 1.980 0.489 0.414 0.867 0.667 CA 1.408 Z: 6 4.346 1.425 0.350 0.654 1.000 0.800 CA 0.875 Z: 11 3.676 1.454 0.024 0.340 0.800 0.800 C 1.162 6 residues pruned to eliminate duplicates 6 1.757 1.440 -0.239 0.297 0.800 0.400 N 1.125 ? Z: 16 11.519 1.686 0.476 0.572 0.933 0.667 CA 1.194 16 residues pruned to eliminate duplicates Z: 23 14.886 1.785 0.492 0.617 0.864 0.545 CB 1.236 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.771 1.738 0.556 0.631 0.889 0.667 CA 1.075 10 residues pruned to eliminate duplicates Z: 9 12.497 1.800 0.943 0.596 0.875 0.625 CA 1.317 9 residues pruned to eliminate duplicates Z: 11 8.235 1.755 0.678 0.521 0.900 0.500 CB 0.963 25 residues pruned to eliminate duplicates Z: 10 9.350 1.786 0.657 0.525 0.889 0.778 CB 1.155 10 residues pruned to eliminate duplicates Z: 9 12.967 1.903 0.788 0.724 1.000 0.875 CB 1.101 9 residues pruned to eliminate duplicates Z: 11 10.336 1.775 0.644 0.561 0.900 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 13 18.617 2.109 0.428 0.784 1.000 0.833 CA 1.390 13 residues pruned to eliminate duplicates Z: 17 14.761 1.938 0.571 0.632 0.938 0.562 CA 1.142 17 residues pruned to eliminate duplicates Z: 31 19.756 1.897 0.603 0.621 0.900 0.533 CB 1.176 55 residues pruned to eliminate duplicates Z: 14 22.813 1.913 1.056 0.892 0.923 0.615 CA 1.252 14 residues pruned to eliminate duplicates Z: 18 14.456 1.909 0.464 0.539 0.941 0.412 CB 1.283 18 residues pruned to eliminate duplicates Z: 30 23.044 1.908 0.639 0.677 1.000 0.552 CB 1.163 30 residues pruned to eliminate duplicates Z: 28 22.909 1.915 0.763 0.681 0.852 0.519 CA 1.298 41 residues pruned to eliminate duplicates Z: 12 29.544 2.164 0.883 0.920 1.000 0.636 CA 1.539 Z: 14 23.516 1.853 0.974 0.883 1.000 0.462 CA 1.290 13 residues pruned to eliminate duplicates Z: 14 24.823 1.907 0.963 0.930 0.923 0.231 CA 1.393 13 residues pruned to eliminate duplicates Z: 13 24.217 1.972 1.153 0.830 0.833 0.417 CA 1.486 13 residues pruned to eliminate duplicates Z: 7 2.932 1.448 0.778 0.403 0.500 0.333 O 1.029 7 residues pruned to eliminate duplicates Z: 13 8.788 1.718 0.700 0.342 0.833 0.333 CA 1.238 12 residues pruned to eliminate duplicates Z: 6 2.370 1.429 0.346 0.226 0.800 0.600 CA 0.948 Z: 6 4.679 1.504 0.581 0.468 1.000 0.600 CA 0.908 Z: 6 8.741 1.681 1.109 0.546 0.800 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 7 8.966 1.764 0.560 0.650 1.000 0.500 CA 1.157 7 residues pruned to eliminate duplicates Z: 7 9.016 1.871 0.407 0.710 1.000 0.667 CA 1.156 7 residues pruned to eliminate duplicates Z: 8 7.950 1.826 0.318 0.687 1.000 0.714 CA 1.052 8 residues pruned to eliminate duplicates Z: 46 31.678 1.952 0.428 0.678 0.956 0.800 CA 1.506 46 residues pruned to eliminate duplicates Z: 7 4.924 1.532 0.287 0.525 1.000 0.833 CA 0.995 7 residues pruned to eliminate duplicates Z: 49 28.801 1.899 0.383 0.638 0.958 0.812 CB 1.450 48 residues pruned to eliminate duplicates Z: 6 4.420 1.457 1.005 0.290 0.800 0.400 CA 1.070 6 residues pruned to eliminate duplicates Z: 23 14.321 1.810 0.281 0.477 1.000 0.682 CA 1.349 23 residues pruned to eliminate duplicates Z: 46 28.036 1.971 0.401 0.644 0.933 0.711 CB 1.416 46 residues pruned to eliminate duplicates Z: 23 17.160 1.960 0.462 0.570 0.864 0.773 CB 1.382 23 residues pruned to eliminate duplicates Z: 39 32.861 2.013 0.403 0.708 1.000 0.816 CA 1.562 39 residues pruned to eliminate duplicates Z: 55 32.125 1.959 0.574 0.637 0.944 0.667 CB 1.320 66 residues pruned to eliminate duplicates Z: 18 14.514 1.887 0.365 0.543 0.941 0.588 CB 1.392 18 residues pruned to eliminate duplicates Z: 27 17.496 1.859 0.382 0.531 0.962 0.692 CB 1.346 27 residues pruned to eliminate duplicates Z: 43 32.674 2.009 0.423 0.692 0.976 0.786 CB 1.516 44 residues pruned to eliminate duplicates Z: 19 20.554 1.873 0.585 0.772 0.889 0.778 CA 1.444 19 residues pruned to eliminate duplicates Z: 46 28.374 1.961 0.296 0.670 0.956 0.822 CA 1.488 47 residues pruned to eliminate duplicates Z: 17 20.847 1.871 0.387 0.880 1.000 0.812 CA 1.454 17 residues pruned to eliminate duplicates Z: 47 30.899 1.958 0.454 0.658 0.935 0.739 CB 1.479 47 residues pruned to eliminate duplicates Z: 42 32.533 2.006 0.516 0.676 0.951 0.683 CB 1.493 42 residues pruned to eliminate duplicates Z: 44 31.406 1.981 0.432 0.666 0.977 0.791 CA 1.483 44 residues pruned to eliminate duplicates Z: 40 33.671 2.027 0.526 0.693 0.974 0.692 CB 1.500 40 residues pruned to eliminate duplicates Z: 44 31.304 1.991 0.415 0.682 0.930 0.721 CA 1.542 44 residues pruned to eliminate duplicates Z: 47 30.709 1.965 0.376 0.665 0.978 0.674 CB 1.470 46 residues pruned to eliminate duplicates Z: 18 21.988 1.841 0.468 0.899 1.000 0.882 CB 1.410 18 residues pruned to eliminate duplicates Z: 44 35.608 1.978 0.591 0.690 0.977 0.791 CB 1.485 46 residues pruned to eliminate duplicates Z: 17 22.722 1.879 0.644 0.879 0.938 0.812 CA 1.422 17 residues pruned to eliminate duplicates Z: 44 32.640 1.966 0.491 0.674 0.953 0.698 CA 1.516 44 residues pruned to eliminate duplicates Z: 45 33.829 1.978 0.577 0.660 0.955 0.659 CB 1.477 45 residues pruned to eliminate duplicates Z: 14 18.556 1.974 0.508 0.760 1.000 0.769 CA 1.372 14 residues pruned to eliminate duplicates Z: 38 40.100 2.047 0.638 0.767 1.000 0.757 CB 1.552 38 residues pruned to eliminate duplicates Z: 46 32.021 1.942 0.511 0.644 0.978 0.644 CB 1.454 46 residues pruned to eliminate duplicates Z: 43 31.321 1.984 0.444 0.659 0.952 0.690 CB 1.528 43 residues pruned to eliminate duplicates Z: 23 31.209 2.054 0.682 0.778 0.955 0.773 CB 1.579 23 residues pruned to eliminate duplicates Z: 24 33.857 2.064 0.833 0.819 0.957 0.435 CB 1.478 23 residues pruned to eliminate duplicates Z: 12 19.675 2.005 0.654 0.825 0.909 0.455 CB 1.486 12 residues pruned to eliminate duplicates Z: 47 34.112 1.955 0.583 0.663 0.978 0.674 CB 1.428 47 residues pruned to eliminate duplicates Z: 31 21.235 1.897 0.643 0.597 0.867 0.467 CB 1.308 31 residues pruned to eliminate duplicates Z: 48 30.558 1.941 0.570 0.627 0.957 0.468 CB 1.356 48 residues pruned to eliminate duplicates Z: 40 35.155 2.037 0.627 0.710 0.949 0.615 CB 1.479 40 residues pruned to eliminate duplicates Z: 48 34.217 1.943 0.562 0.664 0.979 0.681 CB 1.444 48 residues pruned to eliminate duplicates Z: 42 40.517 2.003 0.756 0.729 0.976 0.610 CB 1.501 40 residues pruned to eliminate duplicates Z: 12 23.038 1.961 0.837 0.880 1.000 0.455 CB 1.397 11 residues pruned to eliminate duplicates Z: 6 5.705 1.604 0.632 0.429 0.800 0.400 O 1.312 6 residues pruned to eliminate duplicates Z: 11 11.341 1.997 0.389 0.474 1.000 0.700 CA 1.328 11 residues pruned to eliminate duplicates Z: 6 3.725 1.363 0.187 0.440 1.000 0.600 N 1.094 6 residues pruned to eliminate duplicates Z: 26 17.059 1.811 0.305 0.623 0.920 0.760 CA 1.397 26 residues pruned to eliminate duplicates Z: 27 14.227 1.824 0.208 0.592 0.923 0.654 CB 1.255 27 residues pruned to eliminate duplicates Z: 21 14.616 1.938 0.274 0.495 0.900 0.700 CA 1.478 21 residues pruned to eliminate duplicates Z: 23 16.312 1.886 0.342 0.498 0.909 0.682 CB 1.514 23 residues pruned to eliminate duplicates Z: 26 19.947 1.877 0.425 0.609 0.960 0.600 CB 1.400 26 residues pruned to eliminate duplicates Z: 27 18.288 1.855 0.393 0.625 0.885 0.731 CB 1.394 27 residues pruned to eliminate duplicates Z: 19 14.322 1.933 0.293 0.517 0.889 0.722 CB 1.494 19 residues pruned to eliminate duplicates Z: 11 7.882 1.889 -0.069 0.800 1.000 0.700 CB 1.090 11 residues pruned to eliminate duplicates Z: 27 22.352 1.874 0.625 0.636 0.923 0.577 CB 1.373 26 residues pruned to eliminate duplicates Z: 14 21.147 1.942 0.724 0.909 1.000 0.769 CB 1.243 14 residues pruned to eliminate duplicates Z: 17 17.675 1.712 0.864 0.837 1.000 0.625 CB 1.036 17 residues pruned to eliminate duplicates Z: 26 23.665 1.916 0.792 0.639 0.880 0.560 CB 1.376 26 residues pruned to eliminate duplicates Z: 27 22.722 1.881 0.742 0.620 0.885 0.538 CB 1.373 27 residues pruned to eliminate duplicates Z: 16 21.951 1.815 0.973 0.851 1.000 0.733 CB 1.171 16 residues pruned to eliminate duplicates Z: 15 20.948 1.868 0.899 0.882 0.929 0.643 CB 1.229 15 residues pruned to eliminate duplicates Z: 15 20.155 1.840 0.769 0.866 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 17 17.237 1.803 0.864 0.736 0.875 0.688 CB 1.185 17 residues pruned to eliminate duplicates Z: 19 21.093 1.779 0.948 0.874 0.944 0.500 CB 1.106 19 residues pruned to eliminate duplicates Z: 18 16.799 1.714 0.578 0.853 0.941 0.588 CB 1.183 18 residues pruned to eliminate duplicates Z: 27 23.291 1.856 0.641 0.691 0.923 0.692 CB 1.365 27 residues pruned to eliminate duplicates Z: 27 17.875 1.834 0.623 0.558 0.923 0.615 CB 1.206 27 residues pruned to eliminate duplicates Z: 8 7.283 1.738 0.706 0.782 0.571 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 10 7.895 1.534 0.623 0.853 0.778 0.556 CB 1.004 9 residues pruned to eliminate duplicates Z: 10 10.658 1.558 0.805 0.871 0.889 0.667 CB 1.036 9 residues pruned to eliminate duplicates Z: 10 8.432 1.557 0.708 0.871 0.778 0.667 CA 0.992 10 residues pruned to eliminate duplicates Z: 14 5.654 1.482 0.613 0.503 0.692 0.385 CB 0.944 14 residues pruned to eliminate duplicates Z: 23 9.726 1.682 0.536 0.393 0.864 0.636 CA 1.040 26 residues pruned to eliminate duplicates 6 1.936 1.403 0.073 0.389 0.800 0.600 CB 0.808 ? Z: 6 3.841 1.660 0.117 0.461 0.800 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 19 9.448 1.725 0.417 0.494 0.889 0.556 CB 1.032 21 residues pruned to eliminate duplicates Z: 23 13.736 1.723 0.512 0.615 0.864 0.591 CB 1.167 23 residues pruned to eliminate duplicates Z: 26 13.240 1.778 0.458 0.503 0.880 0.520 CB 1.158 33 residues pruned to eliminate duplicates Z: 13 12.984 1.843 0.743 0.753 0.750 0.417 CB 1.242 13 residues pruned to eliminate duplicates Z: 12 9.245 1.778 0.925 0.690 0.636 0.545 CA 1.076 12 residues pruned to eliminate duplicates Z: 10 11.596 1.962 0.506 0.631 0.889 0.222 CA 1.302 10 residues pruned to eliminate duplicates Z: 12 12.194 1.850 0.665 0.781 0.818 0.455 CA 1.139 12 residues pruned to eliminate duplicates Z: 10 6.816 1.875 0.190 0.356 1.000 0.111 CB 1.190 10 residues pruned to eliminate duplicates Z: 9 12.598 2.017 0.658 0.743 0.875 0.500 CA 1.225 9 residues pruned to eliminate duplicates Z: 24 11.868 1.797 0.443 0.444 0.870 0.478 CB 1.163 24 residues pruned to eliminate duplicates Z: 12 12.847 1.871 0.459 0.766 0.909 0.636 CA 1.233 10 residues pruned to eliminate duplicates Z: 14 15.296 1.810 0.747 0.789 0.846 0.462 CB 1.230 14 residues pruned to eliminate duplicates Z: 6 5.452 1.452 0.690 0.718 0.800 0.600 C 1.019 6 residues pruned to eliminate duplicates Z: 6 2.164 1.245 0.641 0.255 0.800 0.600 CA 0.784 6 residues pruned to eliminate duplicates Z: 14 18.628 1.851 0.939 0.462 1.000 0.538 CB 1.497 12 residues pruned to eliminate duplicates Z: 8 15.449 2.013 1.048 0.628 0.714 0.571 N 1.758 8 residues pruned to eliminate duplicates Z: 11 14.708 1.677 0.976 0.565 1.000 0.500 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 15.790 1.856 1.040 0.500 0.900 0.600 CB 1.465 11 residues pruned to eliminate duplicates Z: 9 13.997 1.918 0.969 0.570 0.750 0.625 N 1.633 9 residues pruned to eliminate duplicates Z: 7 11.408 1.961 0.673 0.504 0.833 0.667 O 1.696 7 residues pruned to eliminate duplicates Z: 13 12.246 1.699 0.801 0.527 0.833 0.500 N 1.350 13 residues pruned to eliminate duplicates Z: 9 4.729 1.581 0.513 0.306 0.750 0.375 N 1.156 16 residues pruned to eliminate duplicates Z: 12 10.708 1.734 0.647 0.474 0.909 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 7 6.060 1.677 0.628 0.344 0.833 0.667 CA 1.288 7 residues pruned to eliminate duplicates Z: 11 11.408 1.746 0.677 0.506 1.000 0.800 CB 1.224 11 residues pruned to eliminate duplicates Z: 11 11.046 1.721 0.865 0.474 0.900 0.600 CA 1.242 11 residues pruned to eliminate duplicates Z: 12 11.415 1.742 0.785 0.456 0.909 0.455 CA 1.274 12 residues pruned to eliminate duplicates Z: 11 10.181 1.748 0.720 0.387 0.900 0.600 CB 1.341 11 residues pruned to eliminate duplicates Z: 15 7.475 1.589 0.608 0.254 0.857 0.500 CB 1.209 15 residues pruned to eliminate duplicates Z: 14 7.677 1.641 0.757 0.282 0.846 0.385 CB 1.117 14 residues pruned to eliminate duplicates Z: 11 13.101 1.759 0.905 0.459 0.900 0.500 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 13.418 1.697 0.872 0.541 1.000 0.700 CA 1.283 11 residues pruned to eliminate duplicates Z: 16 14.821 1.963 0.512 0.650 1.000 0.800 CA 1.121 16 residues pruned to eliminate duplicates Z: 28 32.456 2.058 0.710 0.819 1.000 0.926 CA 1.346 28 residues pruned to eliminate duplicates Z: 28 30.193 2.046 0.811 0.786 1.000 0.926 CA 1.219 28 residues pruned to eliminate duplicates Z: 28 29.871 2.064 0.727 0.733 1.000 0.815 CA 1.308 28 residues pruned to eliminate duplicates Z: 29 26.771 2.028 0.621 0.692 0.964 0.786 CA 1.339 29 residues pruned to eliminate duplicates Z: 15 11.279 1.872 0.619 0.415 0.929 0.643 CB 1.170 Z: 6 4.171 1.371 0.342 0.447 1.000 0.600 C 1.070 7 residues pruned to eliminate duplicates Z: 10 8.976 1.605 0.337 0.891 0.889 0.889 CB 1.128 10 residues pruned to eliminate duplicates Z: 25 19.494 1.810 0.615 0.759 0.958 0.708 CB 1.129 35 residues pruned to eliminate duplicates Z: 12 6.607 1.575 0.307 0.733 0.909 0.818 CB 0.863 Z: 10 9.488 1.587 0.375 0.886 1.000 0.778 CB 1.046 12 residues pruned to eliminate duplicates Z: 10 8.786 1.577 0.301 0.866 1.000 0.889 CB 1.045 10 residues pruned to eliminate duplicates Z: 6 2.184 1.584 0.457 0.273 0.600 0.400 CA 0.912 Z: 12 11.053 1.631 0.209 0.852 0.909 0.636 CA 1.375 12 residues pruned to eliminate duplicates Z: 14 12.968 1.604 0.558 0.716 0.923 0.538 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 17.792 1.826 0.668 0.783 0.909 0.727 CB 1.511 12 residues pruned to eliminate duplicates Z: 12 16.032 1.776 0.402 0.817 1.000 0.727 CA 1.474 12 residues pruned to eliminate duplicates Z: 27 14.429 1.810 0.419 0.552 0.846 0.346 CB 1.238 27 residues pruned to eliminate duplicates Z: 13 10.283 1.677 0.211 0.829 0.917 0.750 CB 1.201 13 residues pruned to eliminate duplicates Z: 12 15.715 1.906 0.482 0.774 0.909 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 10.908 1.676 0.316 0.636 1.000 0.333 CA 1.257 13 residues pruned to eliminate duplicates Z: 12 12.680 1.873 0.233 0.789 0.909 0.455 CB 1.412 12 residues pruned to eliminate duplicates Z: 26 17.405 1.876 0.432 0.665 0.800 0.560 CB 1.391 26 residues pruned to eliminate duplicates Z: 11 14.600 1.842 0.312 0.858 0.900 0.700 N 1.563 11 residues pruned to eliminate duplicates Z: 6 3.425 1.618 0.153 0.296 0.800 0.800 O 1.289 6 residues pruned to eliminate duplicates Z: 45 18.251 1.833 0.516 0.536 0.932 0.614 CB 1.026 77 residues pruned to eliminate duplicates Z: 15 9.373 1.939 0.368 0.404 1.000 0.643 CB 1.045 Z: 6 3.010 1.474 0.184 0.286 1.000 0.600 CA 0.981 6 residues pruned to eliminate duplicates Z: 15 12.519 1.782 0.607 0.433 1.000 0.571 CA 1.252 14 residues pruned to eliminate duplicates Z: 7 3.392 1.503 0.572 0.437 0.667 0.333 CB 0.938 7 residues pruned to eliminate duplicates Z: 13 12.134 1.909 0.516 0.498 0.917 0.583 CA 1.323 13 residues pruned to eliminate duplicates Z: 15 8.285 1.827 0.322 0.346 0.786 0.571 CB 1.379 15 residues pruned to eliminate duplicates Z: 21 10.288 1.623 0.404 0.366 0.850 0.400 CA 1.373 21 residues pruned to eliminate duplicates Z: 14 11.502 1.848 0.463 0.471 0.923 0.769 CA 1.316 14 residues pruned to eliminate duplicates Z: 7 3.255 1.455 0.244 0.355 0.833 0.500 N 1.031 7 residues pruned to eliminate duplicates Z: 6 3.406 1.587 0.269 0.297 0.800 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 31 31.177 2.032 0.644 0.644 0.967 0.700 CB 1.541 34 residues pruned to eliminate duplicates Z: 6 5.414 1.674 0.756 0.282 0.800 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 31 29.833 2.024 0.601 0.609 0.967 0.567 CB 1.569 31 residues pruned to eliminate duplicates Z: 29 35.734 2.077 0.761 0.651 1.000 0.607 CA 1.604 29 residues pruned to eliminate duplicates Z: 20 23.349 2.007 0.670 0.739 0.895 0.684 CA 1.442 20 residues pruned to eliminate duplicates Z: 30 30.539 2.058 0.628 0.595 0.966 0.724 CA 1.601 30 residues pruned to eliminate duplicates Z: 25 27.687 2.071 0.608 0.600 0.958 0.667 CA 1.609 25 residues pruned to eliminate duplicates Z: 21 24.943 2.089 0.666 0.581 1.000 0.700 CA 1.482 21 residues pruned to eliminate duplicates Z: 18 25.952 2.147 0.542 0.764 1.000 0.647 CA 1.504 18 residues pruned to eliminate duplicates Z: 39 29.642 1.920 0.618 0.589 0.947 0.605 CA 1.501 30 residues pruned to eliminate duplicates Z: 19 25.724 2.101 0.620 0.729 1.000 0.611 CA 1.450 19 residues pruned to eliminate duplicates Z: 29 32.067 2.097 0.664 0.650 0.964 0.643 CA 1.566 38 residues pruned to eliminate duplicates Z: 16 26.007 2.144 0.591 0.878 0.933 0.867 CB 1.530 16 residues pruned to eliminate duplicates Z: 30 32.049 2.058 0.729 0.628 0.966 0.690 CA 1.536 30 residues pruned to eliminate duplicates Z: 32 29.890 2.015 0.688 0.582 0.935 0.548 CB 1.559 32 residues pruned to eliminate duplicates Z: 31 30.969 2.010 0.672 0.635 0.967 0.433 CB 1.534 31 residues pruned to eliminate duplicates Z: 28 33.922 2.079 0.750 0.672 1.000 0.556 CB 1.531 28 residues pruned to eliminate duplicates Z: 31 29.367 2.037 0.727 0.593 0.867 0.633 CB 1.609 31 residues pruned to eliminate duplicates Z: 30 33.731 2.040 0.811 0.655 0.931 0.621 CB 1.577 29 residues pruned to eliminate duplicates Z: 8 12.131 1.938 0.572 0.563 1.000 0.857 CA 1.416 8 residues pruned to eliminate duplicates Z: 25 30.243 2.073 0.746 0.602 0.917 0.583 CB 1.688 25 residues pruned to eliminate duplicates Z: 33 29.215 1.962 0.741 0.539 0.969 0.625 CB 1.502 33 residues pruned to eliminate duplicates Z: 19 13.898 1.835 0.519 0.521 0.889 0.722 CA 1.294 19 residues pruned to eliminate duplicates Z: 16 9.442 1.671 0.725 0.330 0.867 0.600 CA 1.176 16 residues pruned to eliminate duplicates Z: 20 14.442 1.868 0.441 0.581 0.947 0.737 CA 1.203 23 residues pruned to eliminate duplicates Z: 7 3.025 1.394 0.503 0.367 0.833 0.500 CB 0.816 7 residues pruned to eliminate duplicates Z: 23 19.629 1.878 0.567 0.686 0.909 0.727 CA 1.319 23 residues pruned to eliminate duplicates Z: 22 21.277 1.885 0.569 0.666 0.952 0.762 CA 1.414 22 residues pruned to eliminate duplicates Z: 33 27.551 1.919 0.640 0.714 0.938 0.625 CA 1.360 33 residues pruned to eliminate duplicates Z: 16 17.219 1.891 0.611 0.561 1.000 0.667 CA 1.375 16 residues pruned to eliminate duplicates Z: 35 26.702 1.912 0.620 0.658 0.941 0.588 CA 1.358 35 residues pruned to eliminate duplicates Z: 34 29.307 1.937 0.630 0.674 1.000 0.636 CA 1.377 34 residues pruned to eliminate duplicates Z: 32 15.833 1.702 0.609 0.445 0.903 0.452 CA 1.216 32 residues pruned to eliminate duplicates Z: 34 29.226 1.937 0.637 0.697 0.970 0.697 CA 1.382 34 residues pruned to eliminate duplicates Z: 34 28.380 1.923 0.662 0.682 0.970 0.636 CA 1.349 34 residues pruned to eliminate duplicates Z: 30 21.270 1.925 0.605 0.590 0.931 0.724 CA 1.259 30 residues pruned to eliminate duplicates Z: 30 23.167 1.874 0.705 0.602 0.931 0.517 CA 1.312 30 residues pruned to eliminate duplicates Z: 28 21.636 1.889 0.524 0.706 0.963 0.630 CA 1.245 28 residues pruned to eliminate duplicates Z: 29 21.199 1.924 0.655 0.573 0.964 0.571 CA 1.216 29 residues pruned to eliminate duplicates Z: 29 23.875 1.920 0.731 0.594 0.964 0.643 CA 1.286 29 residues pruned to eliminate duplicates Z: 27 22.775 1.948 0.566 0.613 1.000 0.500 CA 1.315 27 residues pruned to eliminate duplicates Z: 27 23.086 1.925 0.750 0.619 1.000 0.538 CA 1.200 27 residues pruned to eliminate duplicates Z: 31 22.303 1.850 0.715 0.549 0.933 0.500 CA 1.311 31 residues pruned to eliminate duplicates Z: 17 16.994 1.867 0.672 0.765 0.938 0.500 CA 1.148 17 residues pruned to eliminate duplicates Z: 7 3.132 1.759 0.389 0.237 0.833 0.500 CA 0.852 7 residues pruned to eliminate duplicates Z: 14 14.103 1.856 0.424 0.685 0.923 0.769 CA 1.353 14 residues pruned to eliminate duplicates Z: 35 25.249 1.879 0.512 0.688 0.971 0.765 CA 1.322 34 residues pruned to eliminate duplicates Z: 11 11.208 1.819 0.148 0.879 1.000 0.900 CA 1.230 11 residues pruned to eliminate duplicates Z: 13 10.866 1.826 0.444 0.675 0.833 0.667 CA 1.215 13 residues pruned to eliminate duplicates Z: 13 11.889 1.821 0.368 0.673 0.833 0.583 CA 1.409 13 residues pruned to eliminate duplicates Z: 12 15.152 1.915 0.394 0.749 1.000 0.636 CA 1.370 12 residues pruned to eliminate duplicates Z: 32 25.572 1.910 0.674 0.649 0.903 0.677 CA 1.384 32 residues pruned to eliminate duplicates Z: 7 9.371 1.690 0.268 0.870 1.000 0.833 CA 1.303 7 residues pruned to eliminate duplicates Z: 12 15.639 1.883 0.642 0.753 0.909 0.636 CA 1.339 12 residues pruned to eliminate duplicates Z: 35 28.966 1.922 0.738 0.683 0.882 0.706 CA 1.424 35 residues pruned to eliminate duplicates Z: 15 11.246 1.734 0.532 0.736 0.857 0.500 CB 1.068 15 residues pruned to eliminate duplicates Z: 14 13.695 1.841 0.484 0.736 0.923 0.769 CA 1.219 14 residues pruned to eliminate duplicates Z: 17 13.111 1.786 0.427 0.663 0.938 0.500 CB 1.180 17 residues pruned to eliminate duplicates Z: 16 12.025 1.790 0.565 0.616 0.933 0.667 CB 1.064 16 residues pruned to eliminate duplicates Z: 26 16.984 1.865 0.698 0.644 0.800 0.520 CB 1.172 40 residues pruned to eliminate duplicates Z: 26 12.542 1.615 0.576 0.502 0.840 0.400 CB 1.171 26 residues pruned to eliminate duplicates Z: 12 13.992 1.877 0.671 0.738 1.000 0.455 CB 1.087 12 residues pruned to eliminate duplicates Z: 12 13.361 1.806 0.683 0.811 1.000 0.455 CB 1.011 12 residues pruned to eliminate duplicates Z: 7 9.233 1.865 0.859 0.455 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 2.993 1.880 0.769 0.100 0.600 0.400 CA 1.118 6 residues pruned to eliminate duplicates Z: 8 8.586 1.928 0.963 0.437 0.857 0.286 CB 1.068 8 residues pruned to eliminate duplicates Z: 6 4.563 1.533 0.266 0.622 1.000 1.000 CB 0.937 6 residues pruned to eliminate duplicates Z: 11 8.243 1.821 0.522 0.501 0.900 0.500 CB 1.044 11 residues pruned to eliminate duplicates Z: 9 7.297 1.903 0.608 0.344 0.750 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 6 2.200 1.404 0.032 0.526 0.800 0.400 CB 0.827 Z: 16 17.771 1.867 0.508 0.779 0.933 0.600 CA 1.366 16 residues pruned to eliminate duplicates Z: 43 23.061 1.892 0.404 0.506 0.952 0.619 CB 1.397 43 residues pruned to eliminate duplicates Z: 36 21.651 1.955 0.459 0.567 0.943 0.686 CA 1.276 36 residues pruned to eliminate duplicates Z: 18 17.034 1.769 0.707 0.668 0.882 0.647 CB 1.328 18 residues pruned to eliminate duplicates Z: 21 16.955 1.832 0.507 0.698 0.900 0.700 CA 1.275 21 residues pruned to eliminate duplicates Z: 40 22.514 1.920 0.509 0.527 0.923 0.641 CA 1.313 40 residues pruned to eliminate duplicates Z: 15 17.978 1.937 0.419 0.851 0.929 0.643 CB 1.393 15 residues pruned to eliminate duplicates Z: 42 23.172 1.890 0.454 0.558 0.951 0.634 CB 1.309 42 residues pruned to eliminate duplicates Z: 47 21.720 1.816 0.494 0.487 0.935 0.630 CA 1.280 46 residues pruned to eliminate duplicates Z: 15 20.037 1.939 0.434 0.871 1.000 0.643 CA 1.404 15 residues pruned to eliminate duplicates Z: 39 18.104 1.884 0.345 0.553 0.868 0.632 CA 1.267 39 residues pruned to eliminate duplicates Z: 29 16.853 1.848 0.418 0.526 0.893 0.571 CB 1.327 29 residues pruned to eliminate duplicates Z: 28 15.436 1.895 0.490 0.437 0.852 0.296 CB 1.318 28 residues pruned to eliminate duplicates Z: 31 16.020 1.849 0.559 0.501 0.833 0.500 CB 1.217 31 residues pruned to eliminate duplicates Z: 24 9.057 1.875 0.326 0.424 0.826 0.478 CB 0.996 24 residues pruned to eliminate duplicates Z: 33 21.630 1.885 0.667 0.515 0.969 0.531 CB 1.237 33 residues pruned to eliminate duplicates Z: 46 25.957 1.937 0.585 0.520 0.933 0.578 CA 1.323 46 residues pruned to eliminate duplicates Z: 45 23.758 1.867 0.732 0.486 0.932 0.523 CB 1.206 45 residues pruned to eliminate duplicates Z: 35 22.192 1.853 0.549 0.663 0.941 0.588 CA 1.211 35 residues pruned to eliminate duplicates Z: 20 15.448 2.000 0.433 0.394 0.947 0.526 CA 1.460 20 residues pruned to eliminate duplicates Z: 34 28.459 1.936 0.693 0.678 0.939 0.636 CA 1.366 54 residues pruned to eliminate duplicates Z: 13 17.888 1.931 0.511 0.928 1.000 0.917 CA 1.239 13 residues pruned to eliminate duplicates Z: 20 15.715 2.063 0.545 0.372 0.895 0.632 CB 1.450 20 residues pruned to eliminate duplicates Z: 20 17.717 2.026 0.383 0.689 0.895 0.579 CA 1.363 20 residues pruned to eliminate duplicates Z: 41 27.474 1.883 0.659 0.643 0.925 0.525 CA 1.316 41 residues pruned to eliminate duplicates Z: 15 20.211 2.069 0.632 0.708 1.000 0.500 CB 1.324 15 residues pruned to eliminate duplicates Z: 12 18.119 2.113 0.703 0.742 0.818 0.545 CB 1.494 12 residues pruned to eliminate duplicates Z: 44 27.660 1.947 0.702 0.589 0.884 0.535 CB 1.322 34 residues pruned to eliminate duplicates Z: 14 19.862 2.070 0.847 0.699 0.923 0.385 CB 1.302 14 residues pruned to eliminate duplicates Z: 10 8.243 1.947 0.705 0.379 0.889 0.667 CA 1.059 10 residues pruned to eliminate duplicates Z: 29 12.466 1.827 0.646 0.275 0.786 0.393 CB 1.287 11 residues pruned to eliminate duplicates Z: 6 5.132 1.823 0.494 0.319 0.800 0.400 CB 1.286 6 residues pruned to eliminate duplicates Z: 45 27.482 1.948 0.585 0.616 0.886 0.614 CA 1.357 45 residues pruned to eliminate duplicates Z: 38 22.477 1.932 0.427 0.588 0.919 0.649 CB 1.340 28 residues pruned to eliminate duplicates Z: 6 4.695 1.500 0.740 0.357 1.000 0.600 CA 0.938 Z: 57 36.389 1.920 0.500 0.866 0.946 0.786 CA 1.306 65 residues pruned to eliminate duplicates Z: 17 14.420 1.918 0.619 0.647 0.750 0.438 CB 1.349 17 residues pruned to eliminate duplicates Z: 18 18.131 1.984 0.594 0.617 0.882 0.588 CB 1.411 18 residues pruned to eliminate duplicates Z: 13 21.633 2.064 0.791 0.835 0.917 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 29 28.250 2.024 0.548 0.772 0.857 0.679 CA 1.563 29 residues pruned to eliminate duplicates Z: 26 15.738 1.791 0.625 0.574 0.880 0.560 CB 1.145 26 residues pruned to eliminate duplicates Z: 13 21.658 2.049 0.585 0.822 1.000 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 17 23.455 2.094 0.572 0.760 0.938 0.562 CA 1.508 17 residues pruned to eliminate duplicates Z: 23 20.065 1.948 0.699 0.639 0.864 0.636 CB 1.314 23 residues pruned to eliminate duplicates Z: 33 35.790 2.014 0.756 0.839 0.969 0.750 CB 1.379 33 residues pruned to eliminate duplicates Z: 13 24.168 2.095 0.763 0.802 1.000 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 20 21.341 1.958 0.696 0.723 0.947 0.579 CB 1.272 20 residues pruned to eliminate duplicates Z: 31 32.303 1.996 0.511 0.803 0.933 0.667 CA 1.608 31 residues pruned to eliminate duplicates Z: 29 35.614 2.053 0.713 0.849 0.964 0.786 CA 1.472 29 residues pruned to eliminate duplicates Z: 30 33.232 2.015 0.707 0.870 0.966 0.655 CB 1.357 30 residues pruned to eliminate duplicates Z: 31 39.275 2.003 0.919 0.846 0.967 0.667 CB 1.433 31 residues pruned to eliminate duplicates Z: 31 40.450 2.038 0.988 0.829 0.967 0.633 CB 1.419 31 residues pruned to eliminate duplicates Z: 39 37.036 2.000 0.869 0.763 0.921 0.684 CB 1.382 39 residues pruned to eliminate duplicates Z: 29 44.080 2.054 1.020 0.848 1.000 0.429 CB 1.490 29 residues pruned to eliminate duplicates Z: 18 29.403 2.021 0.951 0.752 0.941 0.529 CA 1.534 18 residues pruned to eliminate duplicates Z: 33 39.502 2.006 0.866 0.896 1.000 0.625 CB 1.336 33 residues pruned to eliminate duplicates Z: 24 22.716 1.842 0.890 0.677 0.870 0.522 CA 1.329 24 residues pruned to eliminate duplicates Z: 27 30.712 1.993 0.921 0.704 0.962 0.654 CA 1.359 33 residues pruned to eliminate duplicates Z: 36 38.020 1.963 1.108 0.856 0.914 0.514 CB 1.253 36 residues pruned to eliminate duplicates Z: 26 24.838 1.881 0.612 0.823 1.000 0.840 CA 1.238 26 residues pruned to eliminate duplicates Z: 8 6.628 1.766 0.489 0.651 0.857 0.714 CA 0.966 8 residues pruned to eliminate duplicates Z: 16 5.271 1.599 0.307 0.511 0.733 0.333 CA 0.878 16 residues pruned to eliminate duplicates Z: 28 17.450 1.858 0.420 0.769 0.889 0.667 CA 1.129 28 residues pruned to eliminate duplicates Z: 19 22.210 2.017 0.707 0.793 0.944 0.778 CA 1.246 19 residues pruned to eliminate duplicates Z: 50 31.938 1.949 0.653 0.620 1.000 0.653 CB 1.264 50 residues pruned to eliminate duplicates Z: 17 29.270 2.034 1.111 0.864 0.938 0.875 CA 1.333 17 residues pruned to eliminate duplicates Z: 50 33.038 1.948 0.639 0.641 0.980 0.735 CB 1.323 50 residues pruned to eliminate duplicates Z: 40 35.675 1.988 0.761 0.712 0.974 0.769 CA 1.381 40 residues pruned to eliminate duplicates Z: 42 33.598 1.956 0.692 0.705 1.000 0.780 CB 1.315 42 residues pruned to eliminate duplicates Z: 51 32.565 1.945 0.636 0.620 0.980 0.720 CB 1.318 51 residues pruned to eliminate duplicates Z: 29 36.911 2.043 0.981 0.791 1.000 0.821 CA 1.336 29 residues pruned to eliminate duplicates Z: 38 26.824 1.961 0.594 0.664 0.946 0.757 CB 1.281 38 residues pruned to eliminate duplicates Z: 36 29.384 1.965 0.643 0.656 0.971 0.600 CB 1.369 36 residues pruned to eliminate duplicates Z: 28 39.355 2.054 1.130 0.770 1.000 0.889 CA 1.363 28 residues pruned to eliminate duplicates Z: 29 35.848 1.987 1.069 0.770 0.964 0.750 CA 1.345 29 residues pruned to eliminate duplicates Z: 17 35.358 2.062 1.314 0.871 1.000 0.625 CB 1.351 17 residues pruned to eliminate duplicates Z: 50 32.370 1.932 0.651 0.650 0.959 0.653 CB 1.314 50 residues pruned to eliminate duplicates Z: 38 30.316 1.977 0.682 0.621 1.000 0.541 CB 1.337 38 residues pruned to eliminate duplicates Z: 29 38.513 2.027 1.053 0.796 1.000 0.857 CB 1.349 29 residues pruned to eliminate duplicates Z: 42 35.381 1.962 0.864 0.722 0.902 0.683 CA 1.370 42 residues pruned to eliminate duplicates Z: 30 34.588 1.977 1.095 0.764 0.966 0.828 CB 1.271 30 residues pruned to eliminate duplicates Z: 23 13.329 1.875 0.309 0.508 0.909 0.591 CB 1.263 23 residues pruned to eliminate duplicates Z: 23 13.067 1.879 0.354 0.487 0.818 0.591 CB 1.356 23 residues pruned to eliminate duplicates Z: 23 14.273 1.852 0.327 0.519 1.000 0.455 CB 1.215 22 residues pruned to eliminate duplicates Z: 9 8.260 1.570 0.229 0.808 1.000 0.750 CA 1.157 9 residues pruned to eliminate duplicates Z: 24 12.495 1.834 0.231 0.479 0.913 0.522 CB 1.290 24 residues pruned to eliminate duplicates Z: 37 29.106 1.912 0.791 0.733 0.972 0.778 CA 1.181 37 residues pruned to eliminate duplicates Z: 10 5.687 1.468 0.329 0.603 0.889 0.556 CB 0.991 10 residues pruned to eliminate duplicates 461 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 6 D: 6 E: 25 F: 48 G: 6 H: 19 I: 26 J: 10 K: 8 L: 39 M: 7 N: 16 O: 31 P: 37 Q: 6 R: 19 S: 39 T: 93 CC for partial structure against native data = 32.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.500, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2659 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 602 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 38.936 1.962 0.693 0.839 1.000 0.789 CA 1.420 B: 16 15.888 1.946 0.343 0.864 0.867 0.800 CB 1.328 15 residues pruned to eliminate duplicates C: 33 44.309 2.100 0.799 0.897 1.000 0.625 CB 1.485 34 residues pruned to eliminate duplicates D: 17 27.803 2.106 0.550 0.848 1.000 0.812 CA 1.581 E: 20 25.498 1.939 0.684 0.778 1.000 0.737 CB 1.401 20 residues pruned to eliminate duplicates F: 37 36.921 2.033 0.755 0.846 0.944 0.639 CB 1.356 37 residues pruned to eliminate duplicates G: 19 31.240 2.129 0.643 0.756 1.000 0.667 CA 1.676 17 residues pruned to eliminate duplicates H: 11 16.617 2.064 0.202 0.902 0.900 0.800 CA 1.678 I: 37 41.378 2.032 0.749 0.880 1.000 0.639 CB 1.406 39 residues pruned to eliminate duplicates J: 36 33.522 2.023 0.484 0.860 0.971 0.857 CA 1.428 36 residues pruned to eliminate duplicates K: 16 27.268 2.161 0.510 0.852 1.000 0.867 CB 1.595 16 residues pruned to eliminate duplicates L: 28 39.408 2.136 0.692 0.904 0.963 0.593 CB 1.552 28 residues pruned to eliminate duplicates M: 14 16.790 1.845 0.547 0.890 0.923 0.769 CA 1.272 N: 8 5.862 1.731 0.527 0.338 0.857 0.429 CB 1.167 O: 19 26.444 2.029 0.666 0.843 1.000 0.667 CB 1.373 19 residues pruned to eliminate duplicates P: 38 37.951 1.975 0.770 0.844 0.919 0.514 CB 1.445 38 residues pruned to eliminate duplicates Q: 14 16.432 1.821 0.356 0.830 0.923 0.769 N 1.503 11 residues pruned to eliminate duplicates R: 19 28.986 2.088 0.777 0.737 0.944 0.611 CB 1.576 19 residues pruned to eliminate duplicates S: 16 22.527 2.069 0.506 0.838 1.000 0.667 CA 1.395 16 residues pruned to eliminate duplicates T: 13 17.295 1.922 0.360 0.817 0.917 0.583 CB 1.582 14 residues pruned to eliminate duplicates U: 16 31.518 2.078 0.703 0.923 1.000 0.533 N 1.617 V: 19 16.099 1.811 0.246 0.862 0.889 0.611 CA 1.389 19 residues pruned to eliminate duplicates W: 16 29.745 1.971 1.068 0.879 1.000 0.867 CA 1.366 X: 17 29.388 1.997 0.764 0.855 0.938 0.750 CB 1.642 16 residues pruned to eliminate duplicates Y: 19 23.570 1.993 0.821 0.828 0.944 0.778 CA 1.220 19 residues pruned to eliminate duplicates Z: 12 23.785 2.221 0.559 0.909 1.000 1.000 CA 1.470 12 residues pruned to eliminate duplicates Z: 16 28.359 2.031 0.667 0.886 1.000 0.467 CB 1.561 16 residues pruned to eliminate duplicates Z: 13 17.399 1.899 0.230 0.887 0.917 0.667 CA 1.691 12 residues pruned to eliminate duplicates Z: 10 10.139 1.954 0.389 0.781 0.778 0.667 CA 1.250 Z: 12 18.473 1.942 0.264 0.886 1.000 0.818 N 1.637 12 residues pruned to eliminate duplicates Z: 11 19.020 2.145 0.526 0.897 1.000 0.800 CB 1.315 12 residues pruned to eliminate duplicates Z: 20 20.215 1.970 0.461 0.809 0.895 0.579 CA 1.376 20 residues pruned to eliminate duplicates Z: 24 20.982 1.932 0.626 0.622 0.870 0.565 CB 1.428 Z: 16 26.780 1.998 0.833 0.886 1.000 0.667 CA 1.362 16 residues pruned to eliminate duplicates Z: 18 28.686 2.016 0.780 0.856 0.941 0.706 CB 1.519 19 residues pruned to eliminate duplicates Z: 13 13.374 1.957 0.197 0.908 1.000 0.833 CA 1.171 13 residues pruned to eliminate duplicates Z: 16 11.347 1.783 0.323 0.462 0.933 0.600 CA 1.383 Z: 16 26.459 2.020 0.579 0.855 1.000 0.733 CB 1.581 16 residues pruned to eliminate duplicates Z: 43 35.603 2.062 0.369 0.703 1.000 0.833 CB 1.618 29 residues pruned to eliminate duplicates Z: 13 8.523 1.733 0.693 0.464 0.750 0.500 CB 1.159 Z: 36 28.383 1.952 0.443 0.858 0.971 0.829 CA 1.291 41 residues pruned to eliminate duplicates Z: 44 32.268 2.038 0.370 0.645 0.953 0.744 CB 1.613 44 residues pruned to eliminate duplicates Z: 7 9.350 2.012 0.022 0.865 1.000 0.833 CB 1.361 Z: 11 17.328 1.790 0.862 0.691 1.000 0.900 CB 1.380 Z: 6 3.875 1.650 0.411 0.405 0.600 0.600 CB 1.371 Z: 17 23.513 1.954 0.431 0.887 1.000 0.812 CA 1.515 17 residues pruned to eliminate duplicates Z: 15 20.255 2.002 0.795 0.819 0.857 0.500 CB 1.332 15 residues pruned to eliminate duplicates Z: 22 22.590 1.949 0.626 0.744 0.905 0.619 CB 1.382 22 residues pruned to eliminate duplicates Z: 23 19.953 1.884 0.381 0.835 1.000 0.727 CA 1.225 23 residues pruned to eliminate duplicates Z: 10 13.327 1.821 0.863 0.861 0.889 0.778 CA 1.083 10 residues pruned to eliminate duplicates Z: 39 48.798 2.056 1.115 0.875 0.895 0.526 CB 1.480 47 residues pruned to eliminate duplicates Z: 18 25.061 1.925 0.683 0.880 0.882 0.647 N 1.541 18 residues pruned to eliminate duplicates Z: 35 25.613 1.955 0.565 0.555 0.941 0.500 CB 1.446 24 residues pruned to eliminate duplicates Z: 11 15.311 2.016 0.169 0.895 0.900 0.700 CA 1.636 11 residues pruned to eliminate duplicates Z: 20 29.455 2.014 0.880 0.742 0.947 0.632 CB 1.516 20 residues pruned to eliminate duplicates Z: 14 14.007 1.989 0.566 0.497 1.000 0.923 CA 1.250 14 residues pruned to eliminate duplicates Z: 13 13.994 1.613 0.800 0.755 0.833 0.500 CB 1.330 Z: 14 20.707 1.905 0.804 0.834 1.000 0.615 CB 1.252 Z: 9 13.991 1.875 0.944 0.531 0.875 0.500 CB 1.505 Z: 7 9.877 2.006 0.204 0.523 1.000 0.833 CB 1.632 7 residues pruned to eliminate duplicates Z: 34 34.819 2.041 0.503 0.866 1.000 0.848 CA 1.446 25 residues pruned to eliminate duplicates Z: 19 16.068 1.849 0.371 0.794 0.889 0.833 CA 1.299 19 residues pruned to eliminate duplicates Z: 16 29.757 2.066 0.845 0.913 1.000 0.933 CA 1.426 16 residues pruned to eliminate duplicates Z: 14 17.186 1.869 0.834 0.814 0.846 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 14.933 2.002 0.237 0.889 1.000 0.818 CA 1.309 12 residues pruned to eliminate duplicates Z: 12 20.565 2.013 0.449 0.812 1.000 0.636 CA 1.620 12 residues pruned to eliminate duplicates Z: 17 26.505 1.850 0.947 0.912 1.000 0.875 CB 1.303 7 residues pruned to eliminate duplicates Z: 16 14.049 1.872 0.017 0.893 0.933 0.933 CA 1.466 16 residues pruned to eliminate duplicates Z: 12 14.718 1.738 0.521 0.879 1.000 0.818 CA 1.218 12 residues pruned to eliminate duplicates Z: 16 25.624 2.138 0.681 0.823 0.933 0.667 CB 1.490 16 residues pruned to eliminate duplicates Z: 20 29.791 2.027 0.608 0.872 1.000 0.526 CA 1.529 19 residues pruned to eliminate duplicates Z: 11 8.929 1.797 0.692 0.521 0.800 0.600 CA 1.137 Z: 12 17.305 1.971 0.675 0.837 0.909 0.818 CA 1.300 10 residues pruned to eliminate duplicates Z: 16 27.733 2.022 0.537 0.913 1.000 0.800 CA 1.631 16 residues pruned to eliminate duplicates Z: 21 33.696 2.006 0.950 0.763 1.000 0.500 CA 1.525 21 residues pruned to eliminate duplicates Z: 18 32.135 2.002 1.015 0.898 1.000 0.882 CA 1.381 17 residues pruned to eliminate duplicates Z: 17 30.603 1.984 0.927 0.867 1.000 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 18 12.895 1.715 0.643 0.561 0.824 0.706 N 1.271 Z: 16 24.111 2.030 0.666 0.881 0.867 0.533 N 1.539 16 residues pruned to eliminate duplicates Z: 25 30.051 1.977 0.785 0.873 0.917 0.792 CB 1.381 25 residues pruned to eliminate duplicates Z: 11 8.329 1.897 0.332 0.411 0.900 0.500 CA 1.272 Z: 13 6.440 1.577 0.174 0.538 0.833 0.333 CB 1.162 Z: 6 8.613 1.753 0.512 0.682 0.800 0.800 CA 1.537 Z: 14 17.997 1.946 0.384 0.852 1.000 0.846 CA 1.371 14 residues pruned to eliminate duplicates Z: 16 26.276 1.936 0.824 0.943 1.000 0.933 CB 1.331 16 residues pruned to eliminate duplicates Z: 10 9.371 1.963 0.406 0.627 0.778 0.667 CB 1.291 8 residues pruned to eliminate duplicates Z: 15 14.349 1.856 0.590 0.429 1.000 0.571 CA 1.399 Z: 8 2.791 1.490 0.741 0.323 0.714 0.429 CB 0.692 7 residues pruned to eliminate duplicates Z: 16 15.404 1.871 0.672 0.561 1.000 0.867 CA 1.199 16 residues pruned to eliminate duplicates Z: 16 13.886 1.857 0.408 0.525 0.933 0.600 CA 1.433 8 residues pruned to eliminate duplicates Z: 12 19.954 1.996 0.341 0.856 1.000 0.818 CB 1.658 12 residues pruned to eliminate duplicates Z: 17 15.338 1.855 0.441 0.806 0.812 0.750 CA 1.352 17 residues pruned to eliminate duplicates Z: 12 21.599 2.104 0.799 0.848 0.818 0.636 CB 1.560 12 residues pruned to eliminate duplicates Z: 17 9.425 1.699 0.525 0.447 0.750 0.500 CB 1.281 17 residues pruned to eliminate duplicates Z: 14 13.456 1.920 0.635 0.506 0.923 0.692 CA 1.281 Z: 7 12.755 1.784 0.839 0.636 1.000 0.667 N 1.397 Z: 13 17.046 1.849 0.478 0.843 0.917 0.833 N 1.462 14 residues pruned to eliminate duplicates Z: 19 29.472 2.069 0.858 0.766 0.889 0.444 CB 1.606 19 residues pruned to eliminate duplicates Z: 13 21.106 1.887 0.937 0.861 1.000 0.417 CB 1.225 13 residues pruned to eliminate duplicates Z: 10 8.851 1.996 0.301 0.462 1.000 0.556 CA 1.181 10 residues pruned to eliminate duplicates Z: 15 17.040 1.645 0.777 0.831 1.000 0.500 CB 1.170 13 residues pruned to eliminate duplicates Z: 11 15.128 1.888 0.439 0.899 1.000 0.700 CB 1.259 Z: 13 11.456 1.867 0.299 0.733 0.833 0.833 CA 1.327 13 residues pruned to eliminate duplicates Z: 13 5.631 1.532 0.259 0.452 0.833 0.500 CB 1.063 6 residues pruned to eliminate duplicates Z: 18 29.511 2.066 1.065 0.726 0.882 0.294 CB 1.551 18 residues pruned to eliminate duplicates Z: 24 24.261 1.968 0.638 0.681 1.000 0.696 CA 1.329 23 residues pruned to eliminate duplicates Z: 14 19.579 1.840 0.610 0.914 1.000 0.846 CA 1.296 14 residues pruned to eliminate duplicates Z: 11 11.118 1.754 0.696 0.646 0.900 0.600 CA 1.146 25 residues pruned to eliminate duplicates Z: 33 38.316 2.043 0.708 0.864 0.938 0.812 CA 1.517 33 residues pruned to eliminate duplicates Z: 6 15.864 1.977 1.055 0.687 1.000 0.800 CA 1.471 Z: 8 5.236 1.639 0.116 0.748 0.857 0.714 CB 1.012 8 residues pruned to eliminate duplicates Z: 45 31.004 2.019 0.378 0.649 0.955 0.705 CA 1.532 45 residues pruned to eliminate duplicates Z: 19 18.041 1.906 0.508 0.609 0.944 0.722 CA 1.413 9 residues pruned to eliminate duplicates Z: 9 10.269 1.709 0.470 0.895 1.000 1.000 CA 1.036 Z: 12 8.012 1.896 0.226 0.484 0.909 0.545 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 5.281 1.873 -0.411 0.874 1.000 0.857 CB 1.318 Z: 22 9.174 1.607 0.390 0.446 0.810 0.476 CB 1.170 22 residues pruned to eliminate duplicates Z: 9 9.645 1.730 0.422 0.699 1.000 0.875 CB 1.156 Z: 16 19.125 1.946 0.671 0.738 0.933 0.600 CA 1.314 16 residues pruned to eliminate duplicates Z: 9 11.258 1.755 0.449 0.545 1.000 0.625 CA 1.498 9 residues pruned to eliminate duplicates Z: 14 23.034 1.865 0.567 0.872 1.000 0.385 CB 1.594 13 residues pruned to eliminate duplicates Z: 9 7.102 1.715 0.539 0.421 0.875 0.625 CA 1.180 8 residues pruned to eliminate duplicates Z: 12 11.382 1.719 0.332 0.842 0.818 0.636 CA 1.366 12 residues pruned to eliminate duplicates Z: 16 15.872 2.089 0.571 0.681 0.800 0.600 CB 1.321 16 residues pruned to eliminate duplicates Z: 21 27.357 2.067 0.847 0.854 0.900 0.650 CB 1.315 21 residues pruned to eliminate duplicates Z: 13 15.536 1.752 0.522 0.872 1.000 0.833 CA 1.226 11 residues pruned to eliminate duplicates Z: 14 17.832 2.006 0.243 0.926 1.000 1.000 CA 1.391 14 residues pruned to eliminate duplicates Z: 16 26.653 2.044 0.581 0.885 1.000 0.867 CA 1.537 16 residues pruned to eliminate duplicates Z: 12 9.834 1.719 0.371 0.563 1.000 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 8 11.066 1.775 0.640 0.681 0.857 0.857 CB 1.420 8 residues pruned to eliminate duplicates Z: 11 12.375 1.873 0.573 0.576 0.900 0.600 CB 1.372 Z: 35 40.373 1.980 0.848 0.891 0.971 0.735 CA 1.401 35 residues pruned to eliminate duplicates Z: 14 9.706 1.868 0.444 0.466 0.923 0.692 CB 1.119 Z: 10 11.268 1.769 0.573 0.727 0.889 0.667 CB 1.238 13 residues pruned to eliminate duplicates Z: 6 7.043 1.912 0.224 0.509 1.000 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 10 6.036 1.484 0.685 0.790 0.778 0.556 N 0.802 10 residues pruned to eliminate duplicates Z: 44 35.248 2.035 0.451 0.683 0.953 0.698 CA 1.614 44 residues pruned to eliminate duplicates Z: 10 8.726 1.947 -0.202 0.828 1.000 1.000 N 1.410 8 residues pruned to eliminate duplicates Z: 19 17.647 1.834 0.479 0.742 0.944 0.667 CA 1.307 19 residues pruned to eliminate duplicates Z: 9 12.997 1.890 0.722 0.695 0.875 0.625 CA 1.350 9 residues pruned to eliminate duplicates Z: 17 31.332 2.046 0.928 0.894 1.000 0.812 CA 1.425 18 residues pruned to eliminate duplicates Z: 12 9.828 1.706 0.426 0.544 0.818 0.727 CB 1.426 8 residues pruned to eliminate duplicates Z: 15 10.933 1.769 0.324 0.773 0.929 0.786 CB 1.055 Z: 14 18.857 1.893 0.773 0.874 0.923 0.615 CA 1.228 14 residues pruned to eliminate duplicates Z: 16 22.623 1.887 0.810 0.906 0.933 0.600 CA 1.304 16 residues pruned to eliminate duplicates Z: 25 21.410 1.917 0.494 0.768 0.917 0.583 CB 1.314 27 residues pruned to eliminate duplicates Z: 25 12.277 1.763 0.524 0.365 0.792 0.375 CA 1.361 15 residues pruned to eliminate duplicates Z: 11 15.481 1.856 0.358 0.849 1.000 0.900 CB 1.439 12 residues pruned to eliminate duplicates Z: 13 19.412 1.880 0.492 0.879 0.917 0.417 CA 1.581 13 residues pruned to eliminate duplicates Z: 14 14.200 1.770 0.771 0.814 0.923 0.538 CB 1.036 15 residues pruned to eliminate duplicates Z: 7 2.977 1.509 0.558 0.393 0.667 0.500 CB 0.868 9 residues pruned to eliminate duplicates Z: 23 27.746 2.005 0.721 0.809 0.909 0.591 CA 1.441 23 residues pruned to eliminate duplicates Z: 12 15.994 1.746 0.473 0.838 1.000 0.818 CA 1.402 12 residues pruned to eliminate duplicates Z: 8 7.779 2.093 -0.033 0.911 1.000 1.000 CA 1.029 8 residues pruned to eliminate duplicates Z: 16 14.940 1.826 0.442 0.828 0.867 0.467 CA 1.273 16 residues pruned to eliminate duplicates Z: 12 13.593 1.779 0.459 0.805 0.909 0.818 CA 1.331 12 residues pruned to eliminate duplicates Z: 16 27.136 2.142 0.643 0.843 1.000 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 18 23.082 1.899 0.569 0.860 1.000 0.765 CA 1.382 18 residues pruned to eliminate duplicates Z: 7 7.839 1.724 0.285 0.902 1.000 1.000 CA 1.030 7 residues pruned to eliminate duplicates Z: 15 24.521 2.116 0.507 0.898 0.929 0.571 CB 1.583 15 residues pruned to eliminate duplicates Z: 17 18.411 1.720 0.569 0.765 0.938 0.438 N 1.438 17 residues pruned to eliminate duplicates Z: 7 4.652 1.612 0.515 0.627 0.833 0.667 CB 0.828 Z: 14 12.185 1.900 0.426 0.523 1.000 0.846 CB 1.219 14 residues pruned to eliminate duplicates Z: 12 10.408 1.894 0.151 0.564 1.000 0.636 CA 1.353 12 residues pruned to eliminate duplicates Z: 18 22.662 1.732 1.097 0.884 0.941 0.706 CB 1.161 18 residues pruned to eliminate duplicates Z: 6 4.301 1.418 0.720 0.508 0.800 0.600 CB 0.977 6 residues pruned to eliminate duplicates Z: 10 11.378 1.772 0.347 0.668 1.000 0.889 CB 1.360 10 residues pruned to eliminate duplicates Z: 6 3.400 1.766 -0.387 0.738 1.000 0.600 CB 1.135 Z: 42 35.180 2.091 0.387 0.679 0.976 0.780 CB 1.647 42 residues pruned to eliminate duplicates Z: 9 17.779 2.010 0.837 0.904 1.000 0.750 CB 1.213 9 residues pruned to eliminate duplicates Z: 15 12.433 1.701 0.430 0.848 1.000 0.786 CA 1.013 14 residues pruned to eliminate duplicates Z: 19 17.683 1.937 0.405 0.868 0.944 0.889 CA 1.185 19 residues pruned to eliminate duplicates Z: 7 3.145 1.587 0.126 0.645 0.833 0.667 CB 0.753 Z: 9 10.415 1.835 0.586 0.683 1.000 0.875 CB 1.069 9 residues pruned to eliminate duplicates Z: 17 24.032 1.979 0.629 0.900 0.875 0.750 CA 1.521 17 residues pruned to eliminate duplicates Z: 11 13.899 1.788 0.629 0.930 1.000 0.600 CB 1.055 11 residues pruned to eliminate duplicates Z: 8 5.978 1.762 0.579 0.255 0.857 0.571 CA 1.254 4 residues pruned to eliminate duplicates Z: 15 9.979 1.780 0.539 0.350 0.786 0.500 CA 1.458 36 residues pruned to eliminate duplicates Z: 7 2.220 1.377 0.713 0.248 0.667 0.333 CB 0.771 Z: 18 14.611 1.894 0.478 0.508 0.941 0.647 CA 1.335 22 residues pruned to eliminate duplicates Z: 13 13.387 1.796 0.610 0.809 0.917 0.583 CA 1.114 13 residues pruned to eliminate duplicates Z: 31 27.322 2.027 0.558 0.591 0.933 0.667 CB 1.551 35 residues pruned to eliminate duplicates Z: 8 7.267 1.672 0.418 0.817 0.857 0.857 CB 1.026 Z: 12 12.529 1.790 0.570 0.852 1.000 0.727 CB 0.994 12 residues pruned to eliminate duplicates Z: 8 8.175 1.644 0.459 0.545 1.000 0.571 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 7.604 1.570 0.654 0.505 1.000 0.556 CB 0.971 7 residues pruned to eliminate duplicates Z: 20 23.400 2.040 0.570 0.667 1.000 0.474 CA 1.437 20 residues pruned to eliminate duplicates Z: 9 8.362 1.577 0.245 0.903 1.000 1.000 CB 1.073 Z: 16 21.854 1.970 0.690 0.800 0.933 0.600 CA 1.396 16 residues pruned to eliminate duplicates Z: 9 6.753 1.822 0.447 0.865 0.875 0.625 CB 0.758 9 residues pruned to eliminate duplicates Z: 6 8.654 1.563 0.874 0.792 1.000 1.000 N 1.022 Z: 16 5.440 1.645 -0.019 0.580 0.800 0.667 CB 1.007 16 residues pruned to eliminate duplicates Z: 20 14.579 1.898 0.447 0.429 0.947 0.632 CA 1.384 19 residues pruned to eliminate duplicates Z: 55 32.925 1.945 0.669 0.550 0.870 0.500 CB 1.511 68 residues pruned to eliminate duplicates Z: 18 21.179 1.883 0.527 0.842 0.941 0.412 CB 1.414 18 residues pruned to eliminate duplicates Z: 15 19.615 1.897 0.712 0.853 0.929 0.571 CB 1.284 15 residues pruned to eliminate duplicates Z: 14 11.779 1.814 0.335 0.546 0.923 0.692 CA 1.396 Z: 22 14.128 1.846 0.299 0.517 1.000 0.476 CB 1.264 25 residues pruned to eliminate duplicates Z: 10 13.051 1.804 0.700 0.690 0.889 0.778 CB 1.340 9 residues pruned to eliminate duplicates Z: 9 16.829 1.838 0.934 0.619 1.000 0.625 CA 1.496 9 residues pruned to eliminate duplicates Z: 8 7.965 1.845 0.477 0.536 1.000 0.571 CB 1.066 7 residues pruned to eliminate duplicates Z: 31 31.468 2.052 0.787 0.613 0.900 0.600 CB 1.564 31 residues pruned to eliminate duplicates Z: 17 21.462 1.861 0.607 0.911 0.938 0.688 CA 1.356 17 residues pruned to eliminate duplicates Z: 8 6.926 1.634 0.346 0.625 0.857 0.714 CB 1.235 Z: 11 22.418 1.981 0.908 0.868 1.000 1.000 CB 1.371 11 residues pruned to eliminate duplicates Z: 14 18.720 1.858 0.648 0.898 1.000 0.692 CA 1.213 14 residues pruned to eliminate duplicates Z: 16 18.759 1.872 0.677 0.800 0.933 0.600 CB 1.271 16 residues pruned to eliminate duplicates Z: 16 16.507 1.833 0.384 0.838 1.000 0.733 CA 1.255 16 residues pruned to eliminate duplicates Z: 28 19.852 1.814 0.716 0.564 0.889 0.593 CB 1.297 28 residues pruned to eliminate duplicates Z: 11 6.303 1.603 0.488 0.491 0.900 0.500 CB 0.937 11 residues pruned to eliminate duplicates Z: 8 8.748 1.850 0.500 0.498 0.857 0.571 CB 1.392 Z: 8 9.141 1.705 0.773 0.712 1.000 0.857 CB 0.943 Z: 11 11.997 1.892 0.526 0.637 0.900 0.800 CA 1.284 Z: 13 11.972 1.695 0.295 0.879 1.000 0.917 CA 1.142 12 residues pruned to eliminate duplicates Z: 9 12.643 1.853 0.500 0.816 1.000 0.875 CA 1.222 9 residues pruned to eliminate duplicates Z: 7 4.822 1.804 0.106 0.384 0.833 0.333 CA 1.340 7 residues pruned to eliminate duplicates Z: 30 38.269 2.054 0.884 0.890 0.966 0.621 CB 1.368 30 residues pruned to eliminate duplicates Z: 7 6.576 1.696 -0.040 0.904 1.000 1.000 CA 1.175 7 residues pruned to eliminate duplicates Z: 14 14.899 1.795 0.747 0.767 0.923 0.615 CB 1.126 14 residues pruned to eliminate duplicates Z: 19 10.184 1.704 0.609 0.376 0.778 0.444 CB 1.285 19 residues pruned to eliminate duplicates Z: 10 10.398 1.720 0.212 0.905 1.000 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 11 14.479 1.895 0.369 0.896 1.000 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 6 5.842 1.746 0.814 0.345 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 11 10.845 1.817 0.271 0.786 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 19 6.693 1.660 0.528 0.225 0.722 0.667 CB 1.188 18 residues pruned to eliminate duplicates Z: 11 10.281 1.641 0.483 0.868 0.900 0.700 N 1.085 Z: 10 5.488 1.646 0.355 0.532 0.778 0.556 CA 1.023 10 residues pruned to eliminate duplicates Z: 29 24.364 2.013 0.635 0.514 0.893 0.500 CB 1.545 29 residues pruned to eliminate duplicates Z: 42 29.162 1.963 0.534 0.687 0.976 0.780 CA 1.307 43 residues pruned to eliminate duplicates Z: 36 40.649 2.058 0.772 0.842 0.943 0.743 CB 1.490 36 residues pruned to eliminate duplicates 6 0.785 1.384 0.180 0.426 0.600 0.600 CB 0.387 ? Z: 7 10.069 1.813 0.536 0.550 1.000 0.833 CA 1.406 6 residues pruned to eliminate duplicates Z: 39 33.074 1.991 0.798 0.682 0.921 0.658 CB 1.377 39 residues pruned to eliminate duplicates Z: 16 9.986 1.794 0.496 0.360 0.867 0.600 CB 1.289 14 residues pruned to eliminate duplicates Z: 9 5.577 1.380 0.652 0.389 0.875 0.500 N 1.111 9 residues pruned to eliminate duplicates Z: 6 3.300 1.291 0.807 0.575 0.800 0.400 N 0.735 Z: 22 15.029 1.771 0.527 0.520 0.857 0.667 CB 1.387 22 residues pruned to eliminate duplicates Z: 45 34.180 2.021 0.455 0.665 0.977 0.727 CA 1.538 45 residues pruned to eliminate duplicates Z: 47 41.641 2.009 0.682 0.876 0.957 0.587 CB 1.381 47 residues pruned to eliminate duplicates Z: 9 3.738 1.641 0.026 0.524 0.875 0.500 CB 0.876 Z: 24 9.478 1.654 0.329 0.412 0.870 0.522 CB 1.133 16 residues pruned to eliminate duplicates Z: 6 6.644 1.856 0.400 0.409 1.000 0.600 CA 1.257 5 residues pruned to eliminate duplicates Z: 7 6.589 1.719 0.658 0.521 0.667 0.333 N 1.386 7 residues pruned to eliminate duplicates Z: 8 7.248 1.755 0.274 0.681 0.857 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 24 18.192 1.886 0.707 0.514 0.826 0.435 CB 1.407 24 residues pruned to eliminate duplicates Z: 7 9.655 1.881 0.279 0.744 1.000 0.667 CA 1.317 6 residues pruned to eliminate duplicates Z: 26 16.717 1.789 0.580 0.454 0.880 0.640 CB 1.409 21 residues pruned to eliminate duplicates Z: 6 4.243 1.564 -0.158 0.773 1.000 0.800 CB 1.133 Z: 18 21.653 1.964 0.542 0.882 1.000 0.824 CA 1.255 18 residues pruned to eliminate duplicates Z: 8 5.143 1.467 0.326 0.484 0.857 0.857 CB 1.185 Z: 14 10.963 1.755 0.412 0.507 0.923 0.538 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 4.635 1.676 0.345 0.699 0.714 0.571 CB 0.907 8 residues pruned to eliminate duplicates Z: 11 9.864 1.751 0.593 0.691 0.900 0.700 CB 1.043 11 residues pruned to eliminate duplicates Z: 15 20.832 2.078 0.840 0.900 0.929 0.500 CB 1.120 15 residues pruned to eliminate duplicates Z: 29 22.543 1.951 0.614 0.569 0.857 0.571 CB 1.476 29 residues pruned to eliminate duplicates Z: 16 6.599 1.484 0.613 0.391 0.800 0.667 CB 0.998 16 residues pruned to eliminate duplicates Z: 19 12.534 1.797 0.754 0.448 0.778 0.500 CB 1.271 16 residues pruned to eliminate duplicates Z: 10 19.406 1.999 0.403 0.899 1.000 0.778 CA 1.648 10 residues pruned to eliminate duplicates Z: 12 13.911 1.749 0.379 0.878 1.000 1.000 CB 1.262 12 residues pruned to eliminate duplicates Z: 44 28.046 1.960 0.572 0.632 0.907 0.744 CA 1.352 44 residues pruned to eliminate duplicates Z: 7 2.663 1.391 0.751 0.490 0.667 0.500 CA 0.676 6 residues pruned to eliminate duplicates Z: 15 6.031 1.564 0.590 0.227 0.857 0.571 N 1.040 9 residues pruned to eliminate duplicates Z: 8 7.092 1.788 0.438 0.511 1.000 0.714 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 2.971 1.793 -0.217 0.653 0.857 0.429 CB 0.809 8 residues pruned to eliminate duplicates Z: 10 7.526 1.625 0.393 0.493 0.889 0.556 N 1.256 Z: 10 5.564 1.728 0.393 0.395 0.889 0.556 CB 0.968 10 residues pruned to eliminate duplicates Z: 10 2.788 1.434 0.309 0.297 0.889 0.889 CB 0.699 Z: 8 2.915 1.589 0.159 0.157 1.000 0.571 CA 0.910 8 residues pruned to eliminate duplicates Z: 17 9.434 1.596 0.478 0.579 0.875 0.625 CB 1.058 10 residues pruned to eliminate duplicates Z: 16 18.190 1.741 0.774 0.798 1.000 0.467 CA 1.171 16 residues pruned to eliminate duplicates Z: 49 51.716 2.051 0.767 0.898 0.979 0.708 CA 1.504 67 residues pruned to eliminate duplicates Z: 14 6.441 1.713 0.302 0.467 0.923 0.615 CB 0.897 Z: 8 10.901 1.807 0.610 0.538 0.857 0.429 O 1.593 7 residues pruned to eliminate duplicates Z: 26 27.465 1.994 0.624 0.670 0.880 0.640 CB 1.647 28 residues pruned to eliminate duplicates Z: 11 11.606 1.772 0.493 0.900 1.000 1.000 CA 0.991 8 residues pruned to eliminate duplicates Z: 13 10.829 1.921 0.389 0.467 1.000 0.667 CB 1.211 14 residues pruned to eliminate duplicates Z: 7 7.123 1.521 0.665 0.873 1.000 0.833 CB 0.836 6 residues pruned to eliminate duplicates Z: 11 7.632 1.714 0.238 0.501 0.800 0.500 CB 1.420 11 residues pruned to eliminate duplicates Z: 16 8.872 1.719 0.490 0.426 0.867 0.600 CB 1.115 16 residues pruned to eliminate duplicates Z: 16 14.939 1.798 0.389 0.896 0.933 0.800 CA 1.186 16 residues pruned to eliminate duplicates Z: 13 12.947 1.753 0.517 0.760 1.000 0.750 CA 1.115 13 residues pruned to eliminate duplicates Z: 7 5.032 1.491 0.629 0.468 0.833 0.667 N 1.048 7 residues pruned to eliminate duplicates Z: 9 6.350 1.530 0.183 0.853 0.875 0.750 CA 1.047 9 residues pruned to eliminate duplicates Z: 9 7.467 1.618 0.402 0.511 0.875 0.750 CA 1.315 Z: 8 2.256 1.534 0.126 0.399 0.857 0.571 CA 0.640 8 residues pruned to eliminate duplicates Z: 10 13.435 1.733 0.628 0.870 1.000 0.667 CB 1.159 10 residues pruned to eliminate duplicates Z: 56 36.917 1.995 0.496 0.667 0.982 0.709 CB 1.456 56 residues pruned to eliminate duplicates Z: 8 4.184 1.464 0.342 0.732 1.000 0.429 CA 0.654 8 residues pruned to eliminate duplicates Z: 24 29.607 1.938 0.763 0.813 0.957 0.652 CB 1.439 24 residues pruned to eliminate duplicates Z: 17 10.407 1.912 0.297 0.349 0.875 0.562 CB 1.413 17 residues pruned to eliminate duplicates Z: 18 7.811 1.659 0.404 0.306 0.824 0.706 CA 1.226 13 residues pruned to eliminate duplicates Z: 9 10.821 1.848 0.446 0.752 0.875 0.875 CA 1.307 9 residues pruned to eliminate duplicates Z: 6 7.015 1.363 0.910 0.732 1.000 0.600 N 0.979 6 residues pruned to eliminate duplicates Z: 23 24.013 1.968 0.787 0.673 0.864 0.318 CB 1.437 23 residues pruned to eliminate duplicates Z: 18 22.931 1.855 0.882 0.857 0.882 0.471 CB 1.331 18 residues pruned to eliminate duplicates Z: 9 3.749 1.603 -0.014 0.380 0.750 0.250 CB 1.271 Z: 10 5.512 1.640 0.338 0.358 0.778 0.444 CA 1.255 Z: 6 3.189 1.360 0.344 0.535 0.800 0.600 O 0.943 Z: 6 4.186 1.345 0.724 0.446 0.800 0.400 CB 1.067 Z: 8 10.660 1.521 0.894 0.775 1.000 0.857 CB 1.097 Z: 6 7.009 1.819 0.177 0.787 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 10 6.230 1.485 0.230 0.913 1.000 0.889 CB 0.805 10 residues pruned to eliminate duplicates Z: 12 4.878 1.480 0.755 0.187 0.727 0.364 CB 1.133 6 residues pruned to eliminate duplicates Z: 13 10.505 1.553 0.355 0.858 1.000 0.833 CA 1.062 11 residues pruned to eliminate duplicates 6 1.639 1.440 -0.268 0.392 1.000 0.800 N 0.780 ? Z: 11 13.366 1.799 0.321 0.878 0.900 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 11 5.386 1.596 0.331 0.295 0.800 0.500 CB 1.260 Z: 7 5.546 1.503 0.311 0.864 0.833 0.833 CA 1.011 7 residues pruned to eliminate duplicates Z: 10 16.682 1.880 0.419 0.911 1.000 0.889 CB 1.478 10 residues pruned to eliminate duplicates Z: 15 10.365 1.774 0.531 0.445 0.786 0.429 CB 1.373 14 residues pruned to eliminate duplicates Z: 7 7.123 1.645 0.859 0.360 0.833 0.500 CB 1.327 Z: 23 10.442 1.752 0.355 0.504 0.818 0.591 CB 1.142 23 residues pruned to eliminate duplicates Z: 20 28.053 1.808 0.959 0.895 1.000 0.632 CB 1.303 17 residues pruned to eliminate duplicates Z: 16 8.885 1.742 0.373 0.414 0.867 0.400 CB 1.212 Z: 8 4.425 1.585 0.029 0.689 1.000 0.857 CB 0.863 6 residues pruned to eliminate duplicates Z: 10 16.376 1.938 0.674 0.801 0.889 0.667 CB 1.455 10 residues pruned to eliminate duplicates Z: 12 10.848 1.811 0.628 0.662 0.909 0.727 CB 1.050 11 residues pruned to eliminate duplicates Z: 18 6.665 1.494 0.593 0.182 0.824 0.471 CB 1.210 18 residues pruned to eliminate duplicates Z: 8 14.098 2.006 0.551 0.712 1.000 0.857 CB 1.413 8 residues pruned to eliminate duplicates 6 1.759 1.221 0.875 0.470 0.600 0.400 CB 0.590 ? Z: 19 27.415 1.858 0.920 0.920 1.000 0.611 CB 1.276 20 residues pruned to eliminate duplicates 7 1.551 1.169 0.158 0.397 0.833 0.500 CB 0.626 ? Z: 9 9.462 1.813 0.316 0.698 1.000 1.000 CA 1.171 9 residues pruned to eliminate duplicates Z: 40 35.683 1.951 0.605 0.855 0.974 0.846 CA 1.383 40 residues pruned to eliminate duplicates Z: 14 9.969 1.676 0.560 0.437 0.846 0.692 N 1.335 14 residues pruned to eliminate duplicates Z: 11 11.225 1.819 0.165 0.867 1.000 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 8 20.768 2.077 0.854 0.870 1.000 0.286 CA 1.488 8 residues pruned to eliminate duplicates Z: 27 26.623 1.943 0.335 0.741 1.000 0.731 CB 1.621 37 residues pruned to eliminate duplicates Z: 7 6.962 1.517 0.866 0.744 1.000 0.667 CB 0.807 6 1.741 1.212 0.305 0.367 0.600 0.400 O 0.946 ? Z: 12 5.191 1.623 0.401 0.288 0.818 0.545 CB 1.068 12 residues pruned to eliminate duplicates Z: 7 2.196 1.541 0.069 0.254 0.667 0.500 CB 1.083 Z: 10 13.470 1.838 0.540 0.881 1.000 0.889 CB 1.148 10 residues pruned to eliminate duplicates Z: 6 8.626 1.958 0.807 0.417 1.000 0.600 CA 1.189 14 residues pruned to eliminate duplicates Z: 12 16.219 1.748 0.805 0.913 1.000 0.364 CA 1.097 14 residues pruned to eliminate duplicates Z: 6 3.341 1.268 0.973 0.397 0.800 0.600 O 0.832 Z: 16 13.414 1.724 0.495 0.747 0.933 0.533 CA 1.154 16 residues pruned to eliminate duplicates Z: 24 32.672 1.999 0.729 0.893 0.957 0.913 CA 1.479 24 residues pruned to eliminate duplicates Z: 9 9.200 1.475 1.034 0.611 0.875 0.625 CB 1.115 10 residues pruned to eliminate duplicates Z: 24 36.332 2.037 1.130 0.852 0.913 0.478 CB 1.415 24 residues pruned to eliminate duplicates Z: 12 8.614 1.676 0.564 0.495 0.909 0.636 CB 1.096 12 residues pruned to eliminate duplicates Z: 10 3.875 1.472 0.250 0.427 1.000 0.556 CB 0.757 Z: 10 3.318 1.259 0.492 0.289 0.778 0.444 CA 0.959 Z: 8 3.593 1.594 0.304 0.430 0.714 0.286 CB 0.983 Z: 9 16.040 1.794 0.870 0.926 0.875 0.125 CA 1.355 9 residues pruned to eliminate duplicates Z: 11 4.398 1.556 0.130 0.300 0.800 0.400 CB 1.237 10 residues pruned to eliminate duplicates Z: 15 35.807 2.071 1.301 0.881 1.000 0.500 CA 1.454 15 residues pruned to eliminate duplicates Z: 26 5.279 1.474 0.459 0.252 0.760 0.360 CB 0.859 Z: 15 25.822 2.011 0.764 0.822 1.000 0.571 CA 1.472 15 residues pruned to eliminate duplicates Z: 17 9.952 1.842 0.522 0.529 0.812 0.688 CA 1.061 17 residues pruned to eliminate duplicates 6 0.845 1.124 0.617 0.288 0.600 0.400 N 0.440 ? Z: 31 33.915 1.926 0.559 0.928 1.000 0.967 CA 1.445 30 residues pruned to eliminate duplicates Z: 24 9.777 1.520 0.386 0.502 0.913 0.609 CB 1.058 19 residues pruned to eliminate duplicates Z: 15 9.110 1.685 0.758 0.416 0.786 0.571 CB 1.142 15 residues pruned to eliminate duplicates Z: 14 16.920 1.893 0.542 0.875 0.923 0.846 CA 1.266 14 residues pruned to eliminate duplicates Z: 6 4.485 1.581 0.236 0.784 1.000 0.600 CA 0.799 6 residues pruned to eliminate duplicates 6 1.770 1.099 0.479 0.296 1.000 1.000 N 0.612 ? Z: 13 11.628 1.612 0.719 0.772 1.000 0.417 CA 0.952 13 residues pruned to eliminate duplicates Z: 27 15.963 1.671 0.919 0.742 0.731 0.154 CB 1.075 27 residues pruned to eliminate duplicates Z: 8 12.647 1.830 0.832 0.792 1.000 0.857 CA 1.104 8 residues pruned to eliminate duplicates Z: 9 14.432 1.817 1.001 0.752 1.000 0.750 CA 1.121 9 residues pruned to eliminate duplicates Z: 10 3.648 1.476 0.323 0.391 0.778 0.556 CB 0.899 10 residues pruned to eliminate duplicates Z: 6 3.830 1.499 0.320 0.420 0.800 0.400 C 1.177 Z: 16 17.721 1.862 0.611 0.810 0.933 0.467 CB 1.247 16 residues pruned to eliminate duplicates Z: 8 5.742 1.558 0.097 0.592 1.000 0.571 CA 1.163 8 residues pruned to eliminate duplicates Z: 9 6.172 1.692 0.719 0.573 0.750 0.625 N 0.932 8 residues pruned to eliminate duplicates Z: 6 3.600 1.567 0.523 0.637 1.000 0.400 CB 0.593 Z: 7 7.073 1.886 0.864 0.310 0.667 0.333 CA 1.521 7 residues pruned to eliminate duplicates Z: 8 9.386 1.594 0.372 0.780 1.000 0.714 CA 1.267 8 residues pruned to eliminate duplicates Z: 6 2.009 1.395 0.329 0.294 0.600 0.400 CA 1.018 Z: 6 2.402 1.546 0.039 0.536 0.800 0.600 CB 0.807 Z: 14 9.128 1.620 0.510 0.584 0.923 0.923 CB 1.035 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.955 1.816 0.749 0.591 0.857 0.714 CA 1.395 8 residues pruned to eliminate duplicates Z: 8 9.658 1.859 0.646 0.565 0.857 0.714 N 1.307 8 residues pruned to eliminate duplicates Z: 7 8.275 1.782 0.636 0.612 0.833 0.667 N 1.251 7 residues pruned to eliminate duplicates Z: 7 12.852 1.897 0.911 0.554 0.833 0.667 CA 1.649 7 residues pruned to eliminate duplicates Z: 7 12.984 1.931 0.938 0.531 0.833 0.833 CA 1.648 7 residues pruned to eliminate duplicates Z: 8 7.283 1.684 0.682 0.465 0.714 0.571 CA 1.410 8 residues pruned to eliminate duplicates Z: 10 11.497 1.842 0.478 0.666 1.000 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 8.337 1.679 0.351 0.661 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates Z: 9 9.920 1.899 0.464 0.705 1.000 0.750 CB 1.047 9 residues pruned to eliminate duplicates Z: 10 12.290 1.852 0.563 0.739 1.000 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 9 12.072 1.826 0.538 0.768 1.000 0.750 CA 1.198 9 residues pruned to eliminate duplicates Z: 9 9.599 1.898 0.312 0.693 1.000 0.875 CB 1.142 9 residues pruned to eliminate duplicates Z: 18 12.470 1.661 0.547 0.600 0.941 0.588 CB 1.137 25 residues pruned to eliminate duplicates Z: 6 4.520 1.480 0.309 0.365 1.000 1.000 O 1.206 Z: 6 4.175 1.688 -0.022 0.310 1.000 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 21 16.102 1.853 0.672 0.387 0.900 0.450 CA 1.455 21 residues pruned to eliminate duplicates Z: 20 15.594 1.909 0.507 0.438 0.947 0.526 CA 1.399 20 residues pruned to eliminate duplicates Z: 23 15.673 1.838 0.530 0.503 0.909 0.545 CB 1.302 23 residues pruned to eliminate duplicates Z: 26 14.969 1.775 0.411 0.466 0.960 0.560 CB 1.288 26 residues pruned to eliminate duplicates Z: 16 12.661 1.938 0.461 0.480 0.867 0.600 CA 1.360 16 residues pruned to eliminate duplicates Z: 17 12.963 1.854 0.633 0.444 0.875 0.438 CA 1.297 17 residues pruned to eliminate duplicates Z: 8 3.703 1.298 0.437 0.605 0.857 0.286 CB 0.792 4 residues pruned to eliminate duplicates Z: 7 5.713 1.613 0.197 0.431 1.000 0.667 CA 1.298 7 residues pruned to eliminate duplicates Z: 56 37.482 2.006 0.521 0.676 0.945 0.636 CB 1.490 103 residues pruned to eliminate duplicates Z: 43 34.731 2.077 0.389 0.654 0.976 0.714 CA 1.650 Z: 6 4.534 1.806 0.295 0.479 0.800 0.800 CA 1.107 6 residues pruned to eliminate duplicates Z: 21 15.708 1.967 0.366 0.481 0.950 0.700 CB 1.402 19 residues pruned to eliminate duplicates Z: 19 27.150 2.001 0.615 0.792 1.000 0.722 CA 1.533 19 residues pruned to eliminate duplicates Z: 49 32.887 2.009 0.491 0.615 0.938 0.604 CB 1.516 49 residues pruned to eliminate duplicates Z: 19 26.131 1.889 0.644 0.848 1.000 0.556 CA 1.471 19 residues pruned to eliminate duplicates Z: 45 35.016 2.012 0.485 0.655 0.977 0.727 CA 1.566 46 residues pruned to eliminate duplicates Z: 16 30.801 2.046 0.735 0.895 1.000 0.800 CA 1.606 16 residues pruned to eliminate duplicates Z: 43 35.606 2.057 0.433 0.651 0.976 0.690 CB 1.660 43 residues pruned to eliminate duplicates Z: 43 36.505 2.069 0.463 0.684 0.976 0.690 CB 1.610 44 residues pruned to eliminate duplicates Z: 17 27.627 1.947 0.726 0.844 1.000 0.625 CB 1.529 17 residues pruned to eliminate duplicates Z: 44 36.990 2.036 0.501 0.675 0.977 0.721 CA 1.608 44 residues pruned to eliminate duplicates Z: 42 39.757 2.086 0.471 0.698 1.000 0.707 CB 1.689 44 residues pruned to eliminate duplicates Z: 18 24.381 1.928 0.598 0.825 0.941 0.706 CB 1.540 18 residues pruned to eliminate duplicates Z: 42 37.096 2.077 0.493 0.701 0.951 0.732 CB 1.636 42 residues pruned to eliminate duplicates Z: 18 30.690 1.914 0.796 0.903 1.000 0.529 N 1.543 18 residues pruned to eliminate duplicates Z: 52 30.607 1.947 0.468 0.578 0.941 0.549 CB 1.478 53 residues pruned to eliminate duplicates Z: 19 27.189 1.878 0.699 0.860 1.000 0.556 CA 1.476 19 residues pruned to eliminate duplicates Z: 39 40.214 2.065 0.669 0.725 0.947 0.553 CB 1.631 38 residues pruned to eliminate duplicates Z: 29 33.731 1.999 0.569 0.805 0.964 0.786 CB 1.615 29 residues pruned to eliminate duplicates Z: 44 36.402 2.051 0.463 0.682 0.977 0.791 CB 1.603 44 residues pruned to eliminate duplicates Z: 13 17.861 2.047 0.322 0.709 0.917 0.667 CB 1.719 13 residues pruned to eliminate duplicates Z: 13 15.683 1.864 0.292 0.820 0.917 0.667 CA 1.553 13 residues pruned to eliminate duplicates Z: 42 35.539 2.074 0.511 0.658 1.000 0.537 CB 1.530 42 residues pruned to eliminate duplicates Z: 43 34.550 2.056 0.527 0.675 0.976 0.595 CB 1.482 43 residues pruned to eliminate duplicates Z: 43 32.790 2.025 0.543 0.665 0.929 0.619 CB 1.496 43 residues pruned to eliminate duplicates Z: 43 37.332 2.055 0.486 0.698 1.000 0.667 CB 1.574 43 residues pruned to eliminate duplicates Z: 48 33.076 1.960 0.469 0.644 0.936 0.511 CB 1.565 48 residues pruned to eliminate duplicates Z: 43 35.182 2.041 0.607 0.683 0.929 0.619 CB 1.507 43 residues pruned to eliminate duplicates Z: 44 33.698 2.058 0.510 0.668 0.907 0.605 CB 1.562 44 residues pruned to eliminate duplicates Z: 47 37.663 2.000 0.546 0.699 0.957 0.674 CB 1.566 47 residues pruned to eliminate duplicates Z: 15 18.049 1.791 0.667 0.794 0.929 0.429 CB 1.345 12 residues pruned to eliminate duplicates Z: 6 4.757 1.577 0.690 0.403 0.800 0.600 O 1.105 6 residues pruned to eliminate duplicates Z: 19 16.866 1.865 0.565 0.602 0.944 0.667 CA 1.309 19 residues pruned to eliminate duplicates Z: 12 13.256 1.853 0.648 0.462 0.909 0.636 N 1.498 12 residues pruned to eliminate duplicates Z: 27 20.589 1.869 0.387 0.693 0.923 0.846 CA 1.414 27 residues pruned to eliminate duplicates Z: 27 19.843 1.861 0.364 0.641 0.923 0.808 CA 1.455 27 residues pruned to eliminate duplicates Z: 14 10.060 1.868 0.002 0.865 0.923 0.846 CA 1.184 14 residues pruned to eliminate duplicates Z: 28 19.036 1.869 0.363 0.646 0.889 0.741 CA 1.412 28 residues pruned to eliminate duplicates Z: 28 18.864 1.820 0.387 0.655 0.926 0.778 CA 1.345 28 residues pruned to eliminate duplicates Z: 18 16.407 1.827 0.604 0.769 0.882 0.824 CA 1.212 18 residues pruned to eliminate duplicates Z: 30 24.253 1.810 0.638 0.687 0.931 0.552 CB 1.376 30 residues pruned to eliminate duplicates Z: 18 20.245 1.779 1.065 0.779 0.824 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 25 25.695 1.853 0.729 0.693 1.000 0.792 CA 1.372 25 residues pruned to eliminate duplicates Z: 29 20.904 1.737 0.829 0.614 0.893 0.571 CB 1.250 29 residues pruned to eliminate duplicates Z: 20 21.982 1.828 0.849 0.789 0.842 0.421 CB 1.375 20 residues pruned to eliminate duplicates Z: 21 23.038 1.794 0.697 0.786 0.950 0.650 CB 1.385 21 residues pruned to eliminate duplicates Z: 20 24.202 1.834 0.833 0.792 0.895 0.421 CB 1.429 20 residues pruned to eliminate duplicates Z: 17 29.037 1.830 1.169 0.920 0.938 0.375 CB 1.374 17 residues pruned to eliminate duplicates Z: 21 20.439 1.713 0.882 0.778 0.850 0.550 CB 1.306 21 residues pruned to eliminate duplicates Z: 20 22.042 1.813 0.941 0.830 0.947 0.526 CB 1.141 20 residues pruned to eliminate duplicates Z: 36 24.465 1.701 0.812 0.624 0.886 0.543 CB 1.348 36 residues pruned to eliminate duplicates Z: 28 21.119 1.792 0.886 0.564 0.852 0.370 CB 1.326 28 residues pruned to eliminate duplicates Z: 9 4.153 1.271 0.630 0.384 1.000 0.750 CB 0.802 6 residues pruned to eliminate duplicates Z: 9 5.959 1.546 0.236 0.845 0.875 0.625 CA 0.937 9 residues pruned to eliminate duplicates Z: 11 4.368 1.442 0.533 0.500 0.800 0.500 CB 0.781 11 residues pruned to eliminate duplicates Z: 12 8.320 1.523 0.895 0.511 0.818 0.364 CB 1.051 12 residues pruned to eliminate duplicates Z: 8 5.563 1.481 0.774 0.574 0.714 0.143 CB 1.043 8 residues pruned to eliminate duplicates Z: 9 7.813 1.602 0.683 0.650 0.875 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 17 7.823 1.714 0.334 0.503 0.750 0.500 CB 1.137 27 residues pruned to eliminate duplicates Z: 9 6.434 1.534 0.765 0.863 0.750 0.250 CB 0.822 9 residues pruned to eliminate duplicates Z: 15 6.815 1.544 0.455 0.412 1.000 0.500 CA 0.889 15 residues pruned to eliminate duplicates Z: 20 10.211 1.658 0.354 0.543 0.947 0.474 CB 1.055 20 residues pruned to eliminate duplicates Z: 13 5.127 1.670 0.307 0.295 0.833 0.583 CB 1.023 13 residues pruned to eliminate duplicates Z: 6 5.013 1.830 0.170 0.397 1.000 0.600 CA 1.167 6 residues pruned to eliminate duplicates Z: 12 7.495 1.716 0.439 0.426 1.000 0.545 CA 0.988 12 residues pruned to eliminate duplicates Z: 7 3.597 1.735 -0.037 0.511 0.833 0.667 CA 1.043 7 residues pruned to eliminate duplicates Z: 11 6.534 1.783 0.388 0.237 0.900 0.500 CA 1.258 11 residues pruned to eliminate duplicates Z: 16 7.791 1.763 0.314 0.271 0.933 0.600 CB 1.207 16 residues pruned to eliminate duplicates Z: 16 9.384 1.796 0.500 0.321 0.867 0.667 CA 1.264 16 residues pruned to eliminate duplicates Z: 15 8.691 1.788 0.444 0.278 0.857 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 12 9.299 1.702 0.656 0.315 0.909 0.545 CA 1.342 12 residues pruned to eliminate duplicates Z: 13 8.458 1.732 0.598 0.347 0.833 0.750 CA 1.250 13 residues pruned to eliminate duplicates Z: 12 12.150 1.862 0.658 0.425 1.000 0.727 CA 1.283 12 residues pruned to eliminate duplicates Z: 12 7.124 1.736 0.457 0.409 0.818 0.364 CA 1.142 12 residues pruned to eliminate duplicates Z: 27 16.242 1.778 0.772 0.360 0.885 0.462 CB 1.329 35 residues pruned to eliminate duplicates 6 1.970 1.353 0.539 0.261 0.800 0.600 CA 0.695 ? Z: 6 3.010 1.290 0.574 0.395 0.800 0.400 N 0.926 6 residues pruned to eliminate duplicates Z: 11 16.512 1.888 1.024 0.573 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 11 16.816 1.891 0.924 0.566 0.900 0.600 CB 1.524 11 residues pruned to eliminate duplicates Z: 7 15.125 1.980 0.708 0.689 1.000 0.833 CB 1.535 7 residues pruned to eliminate duplicates Z: 13 13.542 1.767 0.852 0.428 0.917 0.500 CB 1.405 13 residues pruned to eliminate duplicates Z: 42 30.081 1.969 0.623 0.647 0.951 0.780 CA 1.348 42 residues pruned to eliminate duplicates Z: 15 10.538 2.036 0.473 0.476 0.857 0.714 CB 1.123 Z: 7 3.642 1.449 0.791 0.354 1.000 0.500 CA 0.671 7 residues pruned to eliminate duplicates Z: 17 11.915 1.907 0.636 0.378 0.938 0.562 CB 1.160 32 residues pruned to eliminate duplicates Z: 15 12.081 1.985 0.472 0.480 0.929 0.643 CB 1.214 15 residues pruned to eliminate duplicates Z: 18 12.440 1.900 0.535 0.399 0.882 0.647 CB 1.304 18 residues pruned to eliminate duplicates Z: 15 8.683 1.683 0.456 0.384 0.857 0.429 CB 1.251 15 residues pruned to eliminate duplicates Z: 15 8.115 1.699 0.491 0.336 0.786 0.500 CB 1.303 15 residues pruned to eliminate duplicates Z: 18 8.827 1.675 0.468 0.343 0.882 0.353 CB 1.171 18 residues pruned to eliminate duplicates Z: 14 7.148 1.785 0.414 0.363 0.769 0.538 CB 1.184 30 residues pruned to eliminate duplicates Z: 23 14.943 1.797 0.657 0.416 0.864 0.545 CB 1.352 23 residues pruned to eliminate duplicates Z: 16 10.175 1.745 0.462 0.362 0.867 0.600 N 1.378 16 residues pruned to eliminate duplicates Z: 15 10.502 1.747 0.650 0.352 0.929 0.500 CB 1.231 15 residues pruned to eliminate duplicates Z: 14 8.450 1.664 0.362 0.424 0.923 0.538 CA 1.213 14 residues pruned to eliminate duplicates Z: 15 11.352 1.771 0.497 0.406 1.000 0.643 CB 1.263 15 residues pruned to eliminate duplicates Z: 17 8.697 1.600 0.625 0.334 0.875 0.500 CB 1.146 17 residues pruned to eliminate duplicates Z: 16 12.323 1.701 0.753 0.440 0.933 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 14 6.733 1.712 0.442 0.368 0.769 0.462 CB 1.133 14 residues pruned to eliminate duplicates Z: 15 9.574 1.680 0.439 0.432 1.000 0.714 CB 1.135 15 residues pruned to eliminate duplicates Z: 34 16.711 1.780 0.610 0.499 0.818 0.576 CB 1.242 34 residues pruned to eliminate duplicates Z: 25 18.042 1.868 0.484 0.559 0.917 0.583 CB 1.369 25 residues pruned to eliminate duplicates Z: 36 19.682 1.762 0.513 0.564 0.914 0.571 CA 1.283 36 residues pruned to eliminate duplicates Z: 11 8.697 1.888 0.504 0.602 0.700 0.600 CB 1.256 Z: 12 14.375 1.885 0.491 0.791 0.909 0.727 CA 1.314 11 residues pruned to eliminate duplicates Z: 11 11.092 1.955 0.373 0.782 0.800 0.500 CA 1.275 12 residues pruned to eliminate duplicates Z: 10 13.225 1.951 0.673 0.754 0.889 0.333 CA 1.211 10 residues pruned to eliminate duplicates Z: 12 15.480 1.859 0.609 0.773 1.000 0.727 CA 1.225 12 residues pruned to eliminate duplicates Z: 13 12.725 1.876 0.520 0.720 0.833 0.500 CB 1.267 13 residues pruned to eliminate duplicates Z: 15 11.336 1.816 0.509 0.501 0.857 0.429 CB 1.288 12 residues pruned to eliminate duplicates Z: 15 17.636 1.838 0.905 0.810 0.857 0.571 CA 1.199 14 residues pruned to eliminate duplicates Z: 13 12.379 1.797 0.462 0.866 0.917 0.833 CA 1.086 14 residues pruned to eliminate duplicates Z: 14 13.209 1.798 0.725 0.750 0.923 0.615 CA 1.023 13 residues pruned to eliminate duplicates Z: 14 13.114 1.829 0.368 0.673 0.923 0.692 CA 1.343 26 residues pruned to eliminate duplicates Z: 12 14.804 1.860 0.344 0.797 1.000 0.818 CA 1.377 12 residues pruned to eliminate duplicates Z: 11 13.446 1.829 0.184 0.857 1.000 0.900 CB 1.447 11 residues pruned to eliminate duplicates Z: 17 11.572 1.804 0.256 0.530 0.875 0.375 CA 1.417 17 residues pruned to eliminate duplicates Z: 14 11.769 1.730 0.563 0.592 0.923 0.385 CB 1.197 14 residues pruned to eliminate duplicates Z: 32 18.225 1.718 0.592 0.597 0.871 0.419 CA 1.253 62 residues pruned to eliminate duplicates Z: 12 11.465 1.737 0.381 0.757 0.818 0.545 CA 1.402 12 residues pruned to eliminate duplicates Z: 12 11.249 1.808 0.311 0.735 1.000 0.818 CA 1.159 12 residues pruned to eliminate duplicates Z: 14 12.162 1.824 0.319 0.639 0.923 0.538 CA 1.334 14 residues pruned to eliminate duplicates Z: 12 14.284 1.836 0.465 0.787 0.909 0.727 CB 1.368 12 residues pruned to eliminate duplicates Z: 39 17.888 1.765 0.437 0.582 0.816 0.395 CA 1.296 30 residues pruned to eliminate duplicates Z: 6 7.497 1.922 0.767 0.369 1.000 0.600 CA 1.137 6 residues pruned to eliminate duplicates Z: 9 7.565 1.877 0.425 0.453 0.750 0.750 CB 1.399 8 residues pruned to eliminate duplicates Z: 6 2.984 1.414 0.587 0.220 1.000 0.800 CA 0.826 Z: 7 3.930 1.697 0.220 0.405 0.833 0.333 CA 1.027 7 residues pruned to eliminate duplicates Z: 14 14.227 1.844 0.631 0.493 0.923 0.462 CA 1.432 20 residues pruned to eliminate duplicates Z: 15 11.110 1.748 0.447 0.503 0.857 0.643 CA 1.366 15 residues pruned to eliminate duplicates Z: 15 13.109 1.852 0.669 0.428 0.857 0.500 CB 1.426 15 residues pruned to eliminate duplicates Z: 10 8.258 1.791 0.345 0.467 0.889 0.556 CB 1.329 10 residues pruned to eliminate duplicates Z: 15 14.160 1.863 0.544 0.589 1.000 0.643 CB 1.208 48 residues pruned to eliminate duplicates Z: 7 4.257 1.348 1.058 0.528 1.000 0.500 CB 0.609 Z: 6 6.652 1.753 0.552 0.430 0.800 0.600 O 1.470 6 residues pruned to eliminate duplicates Z: 22 23.070 1.983 0.477 0.684 0.952 0.762 CA 1.525 22 residues pruned to eliminate duplicates Z: 31 30.706 2.065 0.870 0.563 0.867 0.633 CB 1.576 43 residues pruned to eliminate duplicates Z: 17 31.517 2.111 0.776 0.800 1.000 0.500 CA 1.617 17 residues pruned to eliminate duplicates Z: 39 28.011 1.960 0.670 0.546 0.895 0.553 CB 1.484 37 residues pruned to eliminate duplicates Z: 17 23.530 2.093 0.573 0.843 1.000 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 31 31.662 2.036 0.744 0.607 0.933 0.333 CB 1.576 31 residues pruned to eliminate duplicates Z: 38 27.765 1.959 0.744 0.540 0.919 0.595 CB 1.398 38 residues pruned to eliminate duplicates Z: 28 32.985 2.116 0.939 0.581 0.889 0.333 CB 1.611 28 residues pruned to eliminate duplicates Z: 28 31.940 2.146 0.752 0.592 0.926 0.630 CB 1.616 28 residues pruned to eliminate duplicates Z: 30 35.376 2.104 0.826 0.650 0.966 0.552 CB 1.539 30 residues pruned to eliminate duplicates Z: 32 32.210 2.045 0.781 0.591 0.935 0.613 CB 1.556 32 residues pruned to eliminate duplicates Z: 27 31.804 2.143 0.800 0.618 0.923 0.615 CB 1.566 27 residues pruned to eliminate duplicates Z: 12 10.850 1.924 0.826 0.349 0.727 0.364 CB 1.507 12 residues pruned to eliminate duplicates Z: 31 31.129 2.012 0.757 0.627 0.967 0.633 CB 1.476 31 residues pruned to eliminate duplicates Z: 33 21.073 1.884 0.599 0.510 0.875 0.562 CB 1.399 33 residues pruned to eliminate duplicates Z: 31 32.896 2.048 0.804 0.619 0.933 0.533 CB 1.556 31 residues pruned to eliminate duplicates Z: 32 30.308 2.034 0.875 0.583 0.903 0.452 CB 1.459 32 residues pruned to eliminate duplicates Z: 33 32.317 2.024 0.858 0.594 0.969 0.594 CB 1.433 33 residues pruned to eliminate duplicates Z: 36 26.838 1.948 0.484 0.668 0.943 0.686 CA 1.425 37 residues pruned to eliminate duplicates Z: 6 5.759 1.551 0.444 0.415 1.000 0.600 CA 1.256 6 residues pruned to eliminate duplicates Z: 36 27.610 1.935 0.557 0.649 0.971 0.629 CA 1.387 39 residues pruned to eliminate duplicates Z: 10 15.106 1.935 0.726 0.685 1.000 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 28 20.618 1.898 0.551 0.595 0.926 0.667 CB 1.330 28 residues pruned to eliminate duplicates Z: 36 26.615 1.947 0.458 0.686 0.971 0.657 CA 1.375 36 residues pruned to eliminate duplicates Z: 25 20.118 1.916 0.600 0.587 0.917 0.583 CA 1.344 25 residues pruned to eliminate duplicates Z: 28 23.465 1.971 0.645 0.601 0.926 0.556 CA 1.366 28 residues pruned to eliminate duplicates Z: 26 23.312 1.959 0.439 0.759 1.000 0.720 CA 1.313 25 residues pruned to eliminate duplicates Z: 14 16.877 1.925 0.597 0.851 0.846 0.692 CA 1.333 14 residues pruned to eliminate duplicates Z: 34 22.054 1.890 0.512 0.565 0.909 0.606 CA 1.387 34 residues pruned to eliminate duplicates Z: 34 29.094 1.955 0.581 0.697 0.970 0.636 CA 1.411 34 residues pruned to eliminate duplicates Z: 34 28.032 1.970 0.556 0.682 0.970 0.667 CA 1.389 34 residues pruned to eliminate duplicates Z: 16 19.576 1.800 0.759 0.793 0.933 0.733 CB 1.324 16 residues pruned to eliminate duplicates Z: 33 20.666 1.883 0.424 0.575 0.906 0.562 CB 1.399 33 residues pruned to eliminate duplicates Z: 28 23.442 1.966 0.682 0.629 0.926 0.630 CA 1.305 28 residues pruned to eliminate duplicates Z: 29 23.185 1.900 0.631 0.609 0.929 0.679 CA 1.373 29 residues pruned to eliminate duplicates Z: 28 22.094 1.927 0.584 0.600 1.000 0.630 CA 1.266 28 residues pruned to eliminate duplicates Z: 35 31.577 1.983 0.649 0.688 1.000 0.676 CA 1.394 35 residues pruned to eliminate duplicates Z: 14 17.854 1.865 0.456 0.771 1.000 0.769 CB 1.434 13 residues pruned to eliminate duplicates Z: 12 16.232 1.875 0.517 0.813 1.000 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 34 29.200 1.971 0.594 0.677 1.000 0.636 CA 1.376 34 residues pruned to eliminate duplicates Z: 35 26.195 1.953 0.532 0.689 0.941 0.676 CA 1.342 35 residues pruned to eliminate duplicates Z: 35 28.632 1.971 0.625 0.681 0.912 0.647 CA 1.424 35 residues pruned to eliminate duplicates Z: 34 29.275 1.984 0.578 0.684 1.000 0.667 CA 1.375 34 residues pruned to eliminate duplicates Z: 35 26.335 1.956 0.520 0.707 0.941 0.735 CA 1.337 35 residues pruned to eliminate duplicates Z: 34 28.656 1.970 0.610 0.694 0.970 0.636 CA 1.359 34 residues pruned to eliminate duplicates Z: 13 13.909 1.897 0.516 0.737 0.833 0.583 CA 1.354 13 residues pruned to eliminate duplicates Z: 14 12.765 1.927 0.354 0.625 0.923 0.538 CA 1.308 14 residues pruned to eliminate duplicates Z: 31 24.773 1.869 0.615 0.653 0.967 0.533 CB 1.345 31 residues pruned to eliminate duplicates Z: 36 29.711 1.946 0.664 0.724 0.943 0.800 CA 1.344 36 residues pruned to eliminate duplicates Z: 6 3.119 1.657 0.400 0.284 0.800 0.400 CA 0.959 6 residues pruned to eliminate duplicates Z: 8 9.868 1.862 0.770 0.459 1.000 0.714 CB 1.181 7 residues pruned to eliminate duplicates Z: 6 4.315 1.395 0.989 0.499 1.000 0.600 CA 0.696 6 residues pruned to eliminate duplicates Z: 14 8.009 1.630 0.572 0.372 0.846 0.462 CA 1.175 14 residues pruned to eliminate duplicates Z: 19 7.255 1.613 0.396 0.254 0.778 0.389 CB 1.296 16 residues pruned to eliminate duplicates Z: 6 5.392 1.433 0.656 0.438 1.000 0.800 CA 1.083 5 residues pruned to eliminate duplicates Z: 14 20.248 1.903 0.818 0.850 0.923 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 28 23.973 2.006 0.458 0.718 0.926 0.667 CA 1.399 28 residues pruned to eliminate duplicates Z: 33 25.201 1.944 0.457 0.691 0.938 0.719 CB 1.408 33 residues pruned to eliminate duplicates Z: 37 25.846 1.950 0.520 0.614 0.944 0.556 CB 1.380 42 residues pruned to eliminate duplicates Z: 18 18.974 1.858 0.804 0.750 0.882 0.588 CA 1.245 18 residues pruned to eliminate duplicates Z: 27 31.792 2.059 0.714 0.766 0.962 0.615 CB 1.452 27 residues pruned to eliminate duplicates Z: 15 19.536 1.871 0.846 0.839 0.857 0.429 CB 1.317 15 residues pruned to eliminate duplicates Z: 33 26.116 1.977 0.525 0.685 0.906 0.531 CA 1.426 33 residues pruned to eliminate duplicates Z: 33 23.043 1.971 0.529 0.623 0.875 0.469 CB 1.375 33 residues pruned to eliminate duplicates Z: 34 24.650 1.983 0.453 0.682 0.879 0.636 CA 1.434 33 residues pruned to eliminate duplicates Z: 16 18.661 1.872 0.578 0.800 0.933 0.200 CB 1.344 16 residues pruned to eliminate duplicates Z: 26 23.949 2.060 0.499 0.779 0.880 0.480 CB 1.379 26 residues pruned to eliminate duplicates Z: 13 20.056 1.939 0.769 0.849 0.917 0.417 CB 1.365 13 residues pruned to eliminate duplicates Z: 36 25.504 1.959 0.480 0.646 0.914 0.657 CB 1.420 36 residues pruned to eliminate duplicates Z: 56 34.993 1.986 0.660 0.665 0.873 0.600 CB 1.408 58 residues pruned to eliminate duplicates Z: 27 20.763 1.941 0.591 0.731 0.769 0.462 CB 1.393 27 residues pruned to eliminate duplicates Z: 54 35.185 2.009 0.615 0.692 0.868 0.660 CB 1.440 54 residues pruned to eliminate duplicates Z: 41 25.066 1.934 0.658 0.559 0.900 0.500 CB 1.297 41 residues pruned to eliminate duplicates Z: 35 25.412 1.937 0.531 0.629 0.941 0.441 CB 1.383 35 residues pruned to eliminate duplicates Z: 38 29.319 2.045 0.668 0.602 0.865 0.541 CB 1.484 38 residues pruned to eliminate duplicates Z: 35 29.872 1.986 0.698 0.683 0.941 0.618 CB 1.364 35 residues pruned to eliminate duplicates Z: 37 29.327 1.907 0.803 0.642 0.944 0.583 CB 1.318 37 residues pruned to eliminate duplicates Z: 54 32.079 1.921 0.673 0.669 0.887 0.623 CB 1.323 54 residues pruned to eliminate duplicates Z: 38 27.670 1.971 0.598 0.620 0.892 0.459 CB 1.445 38 residues pruned to eliminate duplicates Z: 31 27.361 1.975 0.662 0.701 0.900 0.433 CA 1.408 31 residues pruned to eliminate duplicates Z: 25 21.905 1.979 0.807 0.560 0.833 0.667 CB 1.415 25 residues pruned to eliminate duplicates Z: 39 27.801 1.970 0.728 0.582 0.868 0.447 CB 1.409 39 residues pruned to eliminate duplicates Z: 41 26.316 1.950 0.588 0.577 0.875 0.625 CA 1.426 41 residues pruned to eliminate duplicates Z: 14 13.336 1.828 0.878 0.403 0.846 0.462 CA 1.410 15 residues pruned to eliminate duplicates Z: 6 6.887 1.750 0.677 0.351 1.000 0.600 CA 1.232 7 residues pruned to eliminate duplicates Z: 6 5.047 1.404 0.770 0.456 1.000 0.600 N 0.950 6 residues pruned to eliminate duplicates Z: 17 9.662 1.731 0.709 0.370 0.750 0.312 N 1.252 13 residues pruned to eliminate duplicates Z: 6 2.837 1.520 0.831 0.322 0.800 0.600 CA 0.693 6 residues pruned to eliminate duplicates Z: 31 15.916 1.942 0.693 0.451 0.700 0.267 CB 1.328 49 residues pruned to eliminate duplicates Z: 13 17.749 1.957 1.048 0.476 0.917 0.583 CB 1.428 Z: 15 14.289 1.698 0.649 0.774 0.929 0.500 CB 1.153 14 residues pruned to eliminate duplicates Z: 14 10.828 1.736 0.289 0.768 1.000 0.692 CA 1.059 14 residues pruned to eliminate duplicates Z: 18 7.943 1.664 0.408 0.553 0.882 0.471 CB 0.885 18 residues pruned to eliminate duplicates Z: 23 13.975 1.809 0.562 0.557 0.864 0.409 CB 1.154 23 residues pruned to eliminate duplicates Z: 14 12.226 1.782 0.503 0.726 0.923 0.538 CB 1.118 14 residues pruned to eliminate duplicates Z: 26 16.975 1.784 0.660 0.586 0.920 0.560 CB 1.147 26 residues pruned to eliminate duplicates Z: 15 15.442 1.780 0.674 0.671 1.000 0.500 CB 1.183 15 residues pruned to eliminate duplicates Z: 25 14.101 1.783 0.427 0.627 0.917 0.708 CA 1.094 25 residues pruned to eliminate duplicates Z: 23 13.611 1.733 0.614 0.601 0.909 0.591 CA 1.037 23 residues pruned to eliminate duplicates Z: 14 15.236 1.811 0.483 0.812 1.000 0.538 CB 1.199 14 residues pruned to eliminate duplicates Z: 24 12.890 1.791 0.230 0.639 0.913 0.522 CA 1.173 24 residues pruned to eliminate duplicates Z: 22 12.510 1.771 0.511 0.564 0.810 0.619 CB 1.185 19 residues pruned to eliminate duplicates Z: 14 14.635 1.852 0.427 0.837 0.923 0.692 CB 1.245 14 residues pruned to eliminate duplicates Z: 25 16.553 1.788 0.483 0.636 0.958 0.542 CA 1.170 25 residues pruned to eliminate duplicates Z: 32 17.066 1.751 0.478 0.619 0.968 0.645 CA 1.093 33 residues pruned to eliminate duplicates Z: 29 15.495 1.695 0.530 0.731 0.893 0.643 CA 1.027 29 residues pruned to eliminate duplicates Z: 25 17.907 1.802 0.547 0.645 1.000 0.667 CB 1.146 25 residues pruned to eliminate duplicates Z: 24 9.373 1.718 0.450 0.474 0.826 0.304 CB 0.975 24 residues pruned to eliminate duplicates Z: 40 25.682 1.940 0.511 0.663 0.897 0.538 CA 1.344 70 residues pruned to eliminate duplicates Z: 18 19.284 2.024 0.476 0.688 0.941 0.706 CB 1.400 18 residues pruned to eliminate duplicates Z: 20 23.387 2.052 0.622 0.735 0.947 0.789 CA 1.378 20 residues pruned to eliminate duplicates Z: 26 31.960 2.093 0.597 0.808 0.960 0.800 CA 1.522 26 residues pruned to eliminate duplicates Z: 20 22.639 1.997 0.626 0.772 0.947 0.842 CA 1.328 20 residues pruned to eliminate duplicates Z: 20 24.004 2.101 0.478 0.698 0.947 0.842 CA 1.562 20 residues pruned to eliminate duplicates Z: 20 26.239 2.030 0.603 0.687 0.947 0.632 CA 1.646 20 residues pruned to eliminate duplicates Z: 18 23.404 2.045 0.761 0.787 0.882 0.529 CB 1.388 18 residues pruned to eliminate duplicates Z: 15 19.067 2.111 0.808 0.713 0.857 0.643 CB 1.284 15 residues pruned to eliminate duplicates Z: 23 25.991 2.019 0.839 0.726 0.909 0.545 CB 1.339 23 residues pruned to eliminate duplicates Z: 13 26.000 2.144 0.718 0.873 1.000 0.750 CB 1.484 13 residues pruned to eliminate duplicates Z: 25 19.430 1.929 0.698 0.603 0.875 0.375 CB 1.255 25 residues pruned to eliminate duplicates Z: 13 26.557 2.191 0.967 0.890 1.000 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 39 37.052 1.984 0.742 0.716 0.947 0.500 CA 1.510 39 residues pruned to eliminate duplicates Z: 23 27.598 2.028 0.964 0.673 0.864 0.455 CB 1.457 23 residues pruned to eliminate duplicates Z: 36 38.598 2.073 0.709 0.818 0.943 0.686 CA 1.483 36 residues pruned to eliminate duplicates Z: 30 43.515 2.118 0.823 0.857 0.966 0.552 CB 1.597 30 residues pruned to eliminate duplicates Z: 37 40.915 2.069 0.846 0.811 0.972 0.556 CB 1.401 37 residues pruned to eliminate duplicates Z: 36 35.478 2.025 0.842 0.795 0.886 0.514 CB 1.401 36 residues pruned to eliminate duplicates Z: 31 36.479 2.058 0.770 0.838 0.933 0.500 CB 1.465 31 residues pruned to eliminate duplicates Z: 34 40.794 2.063 0.885 0.831 0.939 0.606 CB 1.461 34 residues pruned to eliminate duplicates Z: 58 36.542 1.940 0.721 0.700 0.860 0.561 CB 1.406 58 residues pruned to eliminate duplicates Z: 35 37.833 2.026 0.841 0.763 0.912 0.500 CB 1.511 35 residues pruned to eliminate duplicates Z: 31 26.713 1.965 0.858 0.675 0.833 0.400 CB 1.364 31 residues pruned to eliminate duplicates Z: 35 39.262 2.050 0.974 0.820 0.882 0.500 CB 1.429 35 residues pruned to eliminate duplicates Z: 31 38.069 2.048 0.963 0.854 0.933 0.533 CB 1.368 31 residues pruned to eliminate duplicates Z: 36 41.271 2.035 0.965 0.806 0.943 0.629 CB 1.416 36 residues pruned to eliminate duplicates Z: 37 39.627 2.034 0.882 0.762 0.944 0.556 CB 1.448 37 residues pruned to eliminate duplicates Z: 21 30.136 2.069 0.831 0.820 0.900 0.500 CA 1.498 21 residues pruned to eliminate duplicates Z: 35 40.051 2.075 0.852 0.840 0.971 0.471 CB 1.374 35 residues pruned to eliminate duplicates Z: 21 31.376 2.053 0.783 0.839 0.950 0.600 CB 1.506 21 residues pruned to eliminate duplicates Z: 15 10.245 1.831 0.337 0.502 0.929 0.571 CA 1.202 15 residues pruned to eliminate duplicates Z: 35 43.571 2.086 1.005 0.839 0.971 0.441 CB 1.375 35 residues pruned to eliminate duplicates Z: 16 16.477 1.955 0.668 0.509 1.000 0.800 CA 1.293 27 residues pruned to eliminate duplicates Z: 51 26.615 1.984 0.498 0.579 0.880 0.680 CA 1.334 51 residues pruned to eliminate duplicates Z: 40 30.764 1.996 0.565 0.665 1.000 0.769 CA 1.354 40 residues pruned to eliminate duplicates Z: 42 34.208 1.982 0.653 0.704 0.976 0.756 CA 1.388 42 residues pruned to eliminate duplicates Z: 42 29.381 1.972 0.566 0.651 0.951 0.756 CA 1.358 42 residues pruned to eliminate duplicates Z: 42 29.479 1.958 0.559 0.674 1.000 0.780 CA 1.285 42 residues pruned to eliminate duplicates Z: 42 31.188 1.969 0.679 0.692 0.902 0.756 CA 1.370 42 residues pruned to eliminate duplicates Z: 47 27.800 1.896 0.536 0.602 0.957 0.739 CA 1.336 47 residues pruned to eliminate duplicates Z: 40 28.876 1.949 0.655 0.634 0.949 0.718 CB 1.333 40 residues pruned to eliminate duplicates Z: 30 32.669 2.022 0.862 0.694 0.966 0.655 CB 1.398 30 residues pruned to eliminate duplicates Z: 50 33.602 1.974 0.691 0.600 0.959 0.592 CB 1.363 50 residues pruned to eliminate duplicates Z: 43 30.741 1.948 0.741 0.609 0.952 0.643 CB 1.324 43 residues pruned to eliminate duplicates Z: 51 30.442 1.950 0.677 0.601 0.900 0.540 CB 1.328 51 residues pruned to eliminate duplicates Z: 50 34.580 1.977 0.799 0.620 0.959 0.714 CB 1.292 50 residues pruned to eliminate duplicates Z: 43 33.632 1.944 0.821 0.678 1.000 0.571 CB 1.244 43 residues pruned to eliminate duplicates Z: 46 28.617 1.880 0.758 0.625 0.889 0.578 CB 1.291 46 residues pruned to eliminate duplicates Z: 37 19.856 1.773 0.719 0.530 0.861 0.444 CB 1.224 37 residues pruned to eliminate duplicates Z: 34 30.435 2.000 0.889 0.698 0.970 0.667 CB 1.207 34 residues pruned to eliminate duplicates Z: 23 14.361 1.871 0.447 0.464 0.909 0.500 CA 1.291 24 residues pruned to eliminate duplicates Z: 9 4.886 1.634 0.424 0.768 0.875 0.500 CA 0.669 9 residues pruned to eliminate duplicates Z: 23 14.202 1.914 0.334 0.493 0.955 0.545 CA 1.252 23 residues pruned to eliminate duplicates Z: 6 8.598 1.799 0.403 0.807 1.000 0.600 CA 1.166 6 residues pruned to eliminate duplicates Z: 22 12.375 1.833 0.340 0.474 0.905 0.476 CB 1.248 22 residues pruned to eliminate duplicates Z: 18 9.847 1.696 0.373 0.561 1.000 0.588 CB 0.967 18 residues pruned to eliminate duplicates Z: 13 10.422 1.809 0.268 0.618 0.917 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 14 9.325 1.768 0.321 0.567 0.846 0.769 CA 1.226 14 residues pruned to eliminate duplicates Z: 17 6.784 1.782 0.285 0.311 0.750 0.375 CB 1.218 17 residues pruned to eliminate duplicates Z: 22 12.287 1.811 0.305 0.514 0.952 0.429 CB 1.175 21 residues pruned to eliminate duplicates Z: 6 3.995 1.493 0.591 0.412 1.000 0.800 CA 0.825 6 residues pruned to eliminate duplicates Z: 12 11.263 1.939 0.423 0.458 0.909 0.636 CB 1.414 12 residues pruned to eliminate duplicates 423 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 17 D: 26 E: 44 F: 38 G: 51 H: 8 I: 15 J: 30 K: 36 L: 10 M: 121 N: 10 CC for partial structure against native data = 30.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.446, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2702 peaks > 0.5 sigma used to seed fragment search Space for about 763 unique residues taking solvent into account 615 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.775 1.990 0.396 0.881 0.941 0.706 CB 1.462 B: 11 23.568 2.090 0.698 0.866 1.000 0.600 CB 1.537 C: 33 39.291 2.041 0.760 0.884 0.969 0.594 CB 1.441 17 residues pruned to eliminate duplicates D: 24 28.695 1.989 0.838 0.889 0.826 0.435 CB 1.427 24 residues pruned to eliminate duplicates E: 21 24.800 1.984 0.507 0.886 1.000 0.800 CA 1.338 19 residues pruned to eliminate duplicates F: 18 20.741 2.058 0.427 0.754 0.941 0.588 CB 1.451 G: 13 13.762 1.888 0.198 0.863 0.917 0.667 CA 1.406 11 residues pruned to eliminate duplicates H: 40 29.138 1.995 0.443 0.615 0.897 0.641 CA 1.619 13 residues pruned to eliminate duplicates I: 18 22.319 2.025 0.591 0.791 0.882 0.765 CB 1.475 18 residues pruned to eliminate duplicates J: 25 34.940 2.137 0.591 0.916 0.917 0.708 CA 1.616 25 residues pruned to eliminate duplicates K: 13 12.605 1.911 0.039 0.858 0.917 0.583 CA 1.472 13 residues pruned to eliminate duplicates L: 18 24.806 2.093 0.465 0.749 1.000 0.706 CB 1.572 18 residues pruned to eliminate duplicates M: 12 17.120 2.025 0.312 0.899 0.909 0.727 CB 1.528 12 residues pruned to eliminate duplicates N: 16 27.955 1.959 1.101 0.898 0.933 0.733 CA 1.344 O: 18 25.266 2.077 0.614 0.754 1.000 0.706 CA 1.458 18 residues pruned to eliminate duplicates P: 42 33.612 1.925 0.422 0.862 0.976 0.780 CA 1.443 42 residues pruned to eliminate duplicates Q: 16 24.174 1.792 0.944 0.903 0.933 0.533 CA 1.368 16 residues pruned to eliminate duplicates R: 18 20.532 2.056 0.449 0.766 0.941 0.647 CB 1.403 18 residues pruned to eliminate duplicates S: 12 16.725 2.002 0.150 0.929 1.000 0.909 CA 1.532 12 residues pruned to eliminate duplicates T: 17 26.548 2.047 0.642 0.834 1.000 0.688 CB 1.481 17 residues pruned to eliminate duplicates U: 11 18.564 2.095 0.229 0.887 1.000 0.600 CB 1.645 11 residues pruned to eliminate duplicates V: 17 26.996 1.964 0.741 0.867 0.938 0.438 CB 1.540 17 residues pruned to eliminate duplicates W: 12 21.184 2.044 0.398 0.868 1.000 0.818 CB 1.634 12 residues pruned to eliminate duplicates X: 30 35.262 2.120 0.487 0.919 1.000 0.931 CA 1.463 30 residues pruned to eliminate duplicates Y: 36 41.682 2.078 0.626 0.898 0.971 0.800 CA 1.536 34 residues pruned to eliminate duplicates Z: 33 22.759 1.974 0.550 0.543 0.844 0.500 CB 1.495 18 residues pruned to eliminate duplicates Z: 13 18.048 1.882 0.544 0.876 1.000 0.833 CB 1.303 Z: 16 23.227 2.112 0.525 0.808 0.933 0.800 CA 1.525 16 residues pruned to eliminate duplicates Z: 25 37.771 2.072 0.922 0.906 0.958 0.625 CB 1.437 25 residues pruned to eliminate duplicates Z: 16 32.112 2.108 0.937 0.937 1.000 0.933 CA 1.413 19 residues pruned to eliminate duplicates Z: 17 17.843 1.909 0.420 0.872 0.938 0.750 CA 1.280 17 residues pruned to eliminate duplicates Z: 17 34.484 2.008 1.261 0.886 1.000 0.812 CA 1.370 17 residues pruned to eliminate duplicates Z: 9 11.380 2.023 0.692 0.597 0.750 0.375 CA 1.429 Z: 33 43.287 2.087 0.707 0.901 0.969 0.812 CB 1.583 33 residues pruned to eliminate duplicates Z: 12 13.005 1.966 0.388 0.877 1.000 0.909 CA 1.044 12 residues pruned to eliminate duplicates Z: 12 11.515 1.673 0.375 0.798 0.909 0.273 CB 1.279 Z: 15 30.483 2.108 0.611 0.918 1.000 0.929 CB 1.692 15 residues pruned to eliminate duplicates Z: 21 24.161 2.001 0.513 0.825 0.950 0.850 CA 1.417 21 residues pruned to eliminate duplicates Z: 17 15.980 1.900 0.587 0.746 0.875 0.812 CA 1.215 Z: 13 13.993 1.859 0.364 0.894 1.000 1.000 CA 1.143 13 residues pruned to eliminate duplicates Z: 37 40.067 1.971 0.739 0.900 0.972 0.861 CA 1.432 37 residues pruned to eliminate duplicates Z: 9 13.073 1.989 0.675 0.739 0.875 0.750 CA 1.280 Z: 14 13.108 1.799 0.409 0.871 1.000 0.846 CA 1.045 13 residues pruned to eliminate duplicates Z: 10 12.397 2.039 0.340 0.757 0.778 0.556 CA 1.546 9 residues pruned to eliminate duplicates Z: 48 47.501 2.080 0.629 0.911 1.000 0.851 CA 1.449 50 residues pruned to eliminate duplicates Z: 17 24.495 1.921 0.596 0.864 1.000 0.875 CA 1.465 17 residues pruned to eliminate duplicates Z: 9 15.493 1.884 0.945 0.643 0.875 0.750 CA 1.496 Z: 35 42.778 2.055 0.773 0.853 0.971 0.647 CA 1.533 35 residues pruned to eliminate duplicates Z: 35 40.143 2.044 0.661 0.871 1.000 0.647 CA 1.479 35 residues pruned to eliminate duplicates Z: 36 36.063 2.022 0.545 0.867 0.943 0.771 CB 1.514 36 residues pruned to eliminate duplicates Z: 35 28.859 1.965 0.406 0.899 1.000 0.882 CA 1.281 35 residues pruned to eliminate duplicates Z: 13 10.300 1.885 0.002 0.873 0.917 0.750 CA 1.251 13 residues pruned to eliminate duplicates Z: 12 13.322 1.955 0.038 0.869 0.909 0.818 CA 1.591 12 residues pruned to eliminate duplicates Z: 28 17.158 1.692 0.771 0.418 0.926 0.556 CB 1.296 9 residues pruned to eliminate duplicates Z: 18 25.507 1.863 0.808 0.904 0.882 0.588 N 1.482 18 residues pruned to eliminate duplicates Z: 41 38.206 2.121 0.416 0.712 1.000 0.800 CA 1.659 39 residues pruned to eliminate duplicates Z: 11 13.851 1.885 0.423 0.879 1.000 1.000 CA 1.184 Z: 17 27.618 1.959 0.724 0.920 0.938 0.625 CA 1.536 17 residues pruned to eliminate duplicates Z: 8 10.885 1.659 0.889 0.676 0.857 0.857 CA 1.302 Z: 17 20.201 1.860 0.469 0.930 1.000 0.938 CA 1.293 17 residues pruned to eliminate duplicates Z: 49 47.365 2.033 0.655 0.895 0.958 0.771 CA 1.520 49 residues pruned to eliminate duplicates Z: 46 31.780 2.039 0.397 0.657 0.933 0.711 CA 1.540 46 residues pruned to eliminate duplicates Z: 16 22.377 1.812 0.818 0.859 1.000 0.667 CB 1.291 17 residues pruned to eliminate duplicates Z: 18 9.907 1.757 0.307 0.388 0.882 0.471 CA 1.336 Z: 15 18.197 1.957 0.768 0.641 0.929 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 13 12.254 1.756 0.847 0.777 0.833 0.500 CA 1.025 10 residues pruned to eliminate duplicates Z: 20 25.349 2.038 0.582 0.918 0.947 0.421 CB 1.342 20 residues pruned to eliminate duplicates Z: 16 29.635 2.076 1.082 0.903 0.933 0.867 CA 1.352 16 residues pruned to eliminate duplicates Z: 17 22.913 1.946 0.349 0.885 1.000 0.562 CB 1.576 17 residues pruned to eliminate duplicates Z: 15 38.419 2.065 1.402 0.934 1.000 0.714 CA 1.443 16 residues pruned to eliminate duplicates Z: 10 11.105 1.888 0.326 0.567 1.000 0.556 CA 1.385 Z: 13 11.819 1.629 0.467 0.775 0.917 0.500 CB 1.222 Z: 17 24.909 1.942 0.472 0.859 1.000 0.688 CB 1.603 17 residues pruned to eliminate duplicates Z: 16 30.528 2.008 1.015 0.913 1.000 0.867 CA 1.379 16 residues pruned to eliminate duplicates Z: 16 36.531 2.118 1.155 0.917 1.000 0.800 CA 1.459 16 residues pruned to eliminate duplicates Z: 42 36.986 2.007 0.533 0.713 0.951 0.683 N 1.626 42 residues pruned to eliminate duplicates Z: 12 17.305 1.900 0.324 0.817 1.000 0.727 N 1.575 12 residues pruned to eliminate duplicates Z: 19 23.985 1.721 0.781 0.915 1.000 0.889 CA 1.304 Z: 17 26.791 1.946 0.632 0.894 1.000 0.625 N 1.513 17 residues pruned to eliminate duplicates Z: 32 33.168 2.060 0.483 0.891 1.000 0.774 CA 1.402 32 residues pruned to eliminate duplicates Z: 11 16.078 1.981 0.447 0.878 0.900 0.700 CA 1.430 11 residues pruned to eliminate duplicates Z: 40 37.400 1.981 0.669 0.816 0.974 0.615 CA 1.413 40 residues pruned to eliminate duplicates Z: 17 29.459 1.947 0.676 0.901 1.000 0.750 CA 1.611 17 residues pruned to eliminate duplicates Z: 14 15.932 1.782 0.507 0.909 1.000 0.923 CA 1.168 14 residues pruned to eliminate duplicates Z: 17 10.035 1.814 0.407 0.345 0.875 0.562 CA 1.329 13 residues pruned to eliminate duplicates Z: 24 29.753 1.971 0.697 0.836 1.000 0.739 CB 1.388 24 residues pruned to eliminate duplicates Z: 17 17.328 1.764 0.554 0.859 0.938 0.812 CA 1.241 17 residues pruned to eliminate duplicates Z: 15 9.027 1.739 0.521 0.480 0.714 0.357 CB 1.303 9 residues pruned to eliminate duplicates Z: 14 16.638 1.909 0.622 0.840 0.923 0.615 CB 1.204 13 residues pruned to eliminate duplicates Z: 9 18.383 1.857 0.950 0.633 1.000 0.750 CB 1.584 9 residues pruned to eliminate duplicates Z: 11 19.737 2.091 0.536 0.906 1.000 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 43 23.125 1.884 0.502 0.501 0.857 0.381 CB 1.469 35 residues pruned to eliminate duplicates Z: 17 16.457 1.905 0.822 0.613 0.750 0.562 CB 1.420 17 residues pruned to eliminate duplicates Z: 12 9.557 1.856 0.329 0.743 0.727 0.545 CA 1.292 12 residues pruned to eliminate duplicates Z: 15 30.836 2.113 1.117 0.890 1.000 0.929 CA 1.325 15 residues pruned to eliminate duplicates Z: 12 10.124 1.947 0.020 0.926 1.000 1.000 CA 1.078 12 residues pruned to eliminate duplicates Z: 16 13.145 1.681 0.752 0.630 0.867 0.733 CA 1.176 Z: 16 12.200 1.726 0.470 0.549 0.933 0.600 CB 1.267 16 residues pruned to eliminate duplicates Z: 17 26.825 1.952 0.581 0.887 1.000 0.875 CA 1.567 17 residues pruned to eliminate duplicates Z: 34 23.926 1.894 0.447 0.647 0.909 0.606 CB 1.458 34 residues pruned to eliminate duplicates Z: 14 11.251 1.798 0.265 0.893 0.923 0.923 CA 1.068 12 residues pruned to eliminate duplicates Z: 34 41.392 2.061 0.681 0.912 1.000 0.909 CA 1.472 34 residues pruned to eliminate duplicates Z: 7 9.156 1.941 -0.043 0.878 1.000 1.000 CB 1.460 Z: 15 9.797 1.773 0.530 0.457 0.786 0.571 CB 1.284 Z: 11 7.149 1.678 0.282 0.597 1.000 0.500 CB 0.958 Z: 17 18.591 1.937 0.431 0.769 0.938 0.750 CA 1.409 17 residues pruned to eliminate duplicates Z: 10 8.850 1.893 0.386 0.580 0.889 0.667 CB 1.171 14 residues pruned to eliminate duplicates Z: 43 35.003 2.060 0.407 0.689 1.000 0.690 CA 1.567 43 residues pruned to eliminate duplicates Z: 10 15.363 1.867 0.683 0.879 1.000 0.889 CA 1.182 9 residues pruned to eliminate duplicates Z: 9 10.608 1.762 0.546 0.666 1.000 0.750 CB 1.181 Z: 16 26.907 2.040 0.988 0.873 1.000 0.867 CA 1.248 16 residues pruned to eliminate duplicates Z: 13 15.148 1.857 0.527 0.888 1.000 0.750 CA 1.112 12 residues pruned to eliminate duplicates Z: 16 31.975 2.129 0.887 0.849 1.000 0.533 CB 1.523 18 residues pruned to eliminate duplicates Z: 10 8.584 1.902 0.251 0.604 1.000 0.556 CB 1.090 8 residues pruned to eliminate duplicates Z: 25 25.031 2.009 0.835 0.819 0.792 0.542 CB 1.327 25 residues pruned to eliminate duplicates Z: 11 14.400 1.835 0.963 0.807 0.900 0.700 CA 1.075 11 residues pruned to eliminate duplicates Z: 6 2.389 1.494 -0.101 0.299 0.800 0.800 CA 1.245 Z: 28 25.328 2.044 0.567 0.583 0.926 0.481 CB 1.517 28 residues pruned to eliminate duplicates Z: 16 12.227 1.649 0.184 0.914 1.000 1.000 CB 1.144 16 residues pruned to eliminate duplicates Z: 12 10.515 1.880 0.420 0.467 1.000 0.727 CA 1.228 12 residues pruned to eliminate duplicates Z: 18 11.039 1.898 0.333 0.406 0.941 0.471 CB 1.241 10 residues pruned to eliminate duplicates Z: 12 13.084 1.752 0.685 0.547 1.000 0.636 CB 1.276 14 residues pruned to eliminate duplicates Z: 11 11.773 1.945 0.578 0.488 0.800 0.600 CB 1.534 11 residues pruned to eliminate duplicates Z: 19 23.991 2.043 0.434 0.752 1.000 0.722 CB 1.542 19 residues pruned to eliminate duplicates Z: 16 19.242 1.764 0.844 0.885 0.933 0.733 CA 1.182 16 residues pruned to eliminate duplicates Z: 44 32.861 2.039 0.327 0.644 0.977 0.744 CB 1.658 44 residues pruned to eliminate duplicates Z: 9 8.268 1.867 0.533 0.600 0.875 0.625 CA 1.061 Z: 11 16.447 2.010 0.392 0.913 1.000 0.800 CB 1.316 11 residues pruned to eliminate duplicates Z: 23 12.198 1.671 0.460 0.573 0.773 0.591 CB 1.286 23 residues pruned to eliminate duplicates Z: 13 8.997 1.743 0.601 0.508 0.917 0.750 CA 1.008 9 residues pruned to eliminate duplicates Z: 12 9.044 1.767 0.418 0.579 0.909 0.455 N 1.110 Z: 12 7.771 1.782 0.615 0.325 0.727 0.545 CB 1.357 Z: 13 12.334 1.710 0.622 0.866 1.000 0.750 CA 0.940 12 residues pruned to eliminate duplicates Z: 9 10.931 1.695 0.570 0.680 1.000 0.500 CA 1.231 9 residues pruned to eliminate duplicates Z: 45 31.622 2.040 0.300 0.657 0.977 0.795 CB 1.590 45 residues pruned to eliminate duplicates Z: 12 10.519 1.882 0.705 0.242 0.909 0.455 CB 1.465 Z: 10 12.329 2.115 0.035 0.880 1.000 0.778 CA 1.360 10 residues pruned to eliminate duplicates Z: 18 24.067 1.913 0.632 0.850 0.941 0.647 CA 1.472 18 residues pruned to eliminate duplicates Z: 19 9.701 1.811 0.529 0.410 0.722 0.500 CA 1.256 26 residues pruned to eliminate duplicates Z: 15 18.837 1.817 0.834 0.865 1.000 0.786 CB 1.106 15 residues pruned to eliminate duplicates Z: 43 32.684 2.063 0.362 0.663 0.976 0.690 CB 1.581 43 residues pruned to eliminate duplicates Z: 15 21.367 1.937 0.609 0.845 1.000 0.714 CA 1.362 15 residues pruned to eliminate duplicates Z: 36 23.803 1.940 0.521 0.642 0.914 0.514 CA 1.306 41 residues pruned to eliminate duplicates Z: 41 21.440 1.895 0.409 0.558 0.850 0.475 CB 1.412 32 residues pruned to eliminate duplicates Z: 14 20.875 1.889 0.672 0.920 1.000 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 18 36.791 2.008 1.297 0.916 1.000 0.471 CA 1.365 18 residues pruned to eliminate duplicates Z: 12 17.556 1.904 0.593 0.846 1.000 0.727 CA 1.296 12 residues pruned to eliminate duplicates Z: 7 3.638 1.255 0.106 0.686 1.000 0.833 CB 0.903 Z: 17 23.472 2.001 0.746 0.875 0.938 0.500 CB 1.303 16 residues pruned to eliminate duplicates Z: 10 12.470 1.892 0.533 0.602 0.889 0.667 CA 1.463 10 residues pruned to eliminate duplicates Z: 15 14.874 1.841 0.203 0.908 1.000 0.929 CA 1.275 14 residues pruned to eliminate duplicates Z: 13 19.505 1.895 0.609 0.861 1.000 0.583 CB 1.357 13 residues pruned to eliminate duplicates Z: 7 3.324 1.538 0.024 0.503 0.833 0.667 CB 1.031 Z: 12 12.495 1.714 0.809 0.538 0.909 0.545 CA 1.288 10 residues pruned to eliminate duplicates Z: 10 9.097 1.511 0.507 0.522 1.000 0.556 CA 1.303 9 residues pruned to eliminate duplicates Z: 16 19.928 1.993 0.668 0.890 0.933 0.933 CA 1.193 16 residues pruned to eliminate duplicates Z: 14 14.818 1.801 0.854 0.593 0.923 0.538 CA 1.219 Z: 11 11.881 1.875 0.928 0.443 0.900 0.500 N 1.225 14 residues pruned to eliminate duplicates Z: 13 18.213 1.778 0.632 0.831 0.917 0.500 CA 1.485 13 residues pruned to eliminate duplicates Z: 12 15.389 1.840 0.467 0.758 1.000 0.364 CB 1.367 13 residues pruned to eliminate duplicates Z: 11 8.883 1.848 0.366 0.559 0.900 0.600 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 16.292 1.999 0.122 0.902 1.000 1.000 CA 1.562 12 residues pruned to eliminate duplicates Z: 11 18.877 1.857 0.815 0.922 0.900 0.800 N 1.383 11 residues pruned to eliminate duplicates Z: 11 9.894 1.502 0.662 0.614 0.900 0.600 N 1.249 11 residues pruned to eliminate duplicates Z: 13 19.003 1.842 0.432 0.838 1.000 0.750 CA 1.555 13 residues pruned to eliminate duplicates Z: 6 2.250 1.333 0.385 0.714 0.800 0.600 CB 0.561 6 residues pruned to eliminate duplicates Z: 42 33.536 2.040 0.377 0.665 1.000 0.756 CA 1.599 42 residues pruned to eliminate duplicates Z: 9 4.975 1.820 -0.166 0.465 0.875 0.625 CB 1.372 7 residues pruned to eliminate duplicates Z: 45 39.108 2.037 0.620 0.891 0.932 0.682 CB 1.379 45 residues pruned to eliminate duplicates Z: 10 10.502 1.830 0.547 0.549 0.778 0.556 CA 1.515 Z: 15 21.347 1.887 0.819 0.908 1.000 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 12 15.053 1.841 0.833 0.857 0.818 0.636 CA 1.211 12 residues pruned to eliminate duplicates Z: 13 7.420 1.796 0.215 0.338 0.917 0.417 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 2.701 1.507 -0.178 0.427 0.750 0.625 CB 1.109 Z: 15 9.278 1.856 0.366 0.383 0.929 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 11 10.115 1.858 0.420 0.500 1.000 0.800 CA 1.212 10 residues pruned to eliminate duplicates Z: 15 25.610 2.095 0.389 0.908 1.000 0.643 CB 1.671 15 residues pruned to eliminate duplicates Z: 6 2.973 1.830 -0.047 0.380 0.800 0.600 CB 1.084 Z: 14 10.907 1.536 0.469 0.808 0.846 0.385 CB 1.211 14 residues pruned to eliminate duplicates Z: 7 5.875 1.881 0.085 0.520 0.833 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 7 5.442 1.792 -0.178 0.868 1.000 1.000 CA 1.102 7 residues pruned to eliminate duplicates Z: 17 16.590 1.900 0.437 0.757 1.000 0.750 CA 1.209 17 residues pruned to eliminate duplicates Z: 8 5.398 1.716 -0.171 0.681 1.000 0.571 CB 1.214 7 residues pruned to eliminate duplicates Z: 17 17.857 1.889 0.219 0.874 1.000 0.938 CA 1.411 17 residues pruned to eliminate duplicates Z: 12 19.548 1.899 0.550 0.904 1.000 0.909 CB 1.427 12 residues pruned to eliminate duplicates Z: 6 4.166 1.472 0.469 0.563 0.800 0.800 CB 1.012 Z: 9 10.172 1.727 0.644 0.636 0.875 0.750 CB 1.275 Z: 10 8.101 1.709 0.537 0.631 0.778 0.556 CB 1.169 9 residues pruned to eliminate duplicates Z: 23 24.844 2.064 0.487 0.604 0.955 0.727 CA 1.637 23 residues pruned to eliminate duplicates Z: 44 33.233 1.988 0.425 0.693 0.953 0.744 CA 1.573 44 residues pruned to eliminate duplicates Z: 12 8.234 1.758 0.579 0.345 0.818 0.455 CA 1.294 12 residues pruned to eliminate duplicates Z: 14 21.757 1.982 0.578 0.863 1.000 0.846 CB 1.415 14 residues pruned to eliminate duplicates Z: 14 21.711 1.860 0.789 0.929 1.000 0.923 CB 1.266 14 residues pruned to eliminate duplicates Z: 10 9.190 1.840 0.511 0.519 0.889 0.667 CA 1.216 8 residues pruned to eliminate duplicates Z: 6 6.209 1.772 0.553 0.478 0.800 0.600 CB 1.290 Z: 17 25.722 1.913 0.670 0.891 0.938 0.625 CB 1.543 17 residues pruned to eliminate duplicates Z: 16 17.042 1.895 0.459 0.700 0.933 0.600 CA 1.421 16 residues pruned to eliminate duplicates Z: 9 12.072 1.803 0.487 0.723 0.875 0.875 CB 1.487 9 residues pruned to eliminate duplicates Z: 7 8.629 2.044 0.252 0.745 0.833 0.667 CA 1.328 7 residues pruned to eliminate duplicates Z: 10 7.496 1.622 0.500 0.529 0.889 0.556 CA 1.123 10 residues pruned to eliminate duplicates Z: 15 6.669 1.573 0.488 0.320 0.786 0.500 N 1.182 9 residues pruned to eliminate duplicates Z: 14 19.014 1.814 0.883 0.848 0.923 0.462 CB 1.241 14 residues pruned to eliminate duplicates Z: 8 8.132 1.392 0.803 0.852 0.857 0.714 N 1.057 8 residues pruned to eliminate duplicates Z: 9 7.937 1.545 0.600 0.893 1.000 0.875 CB 0.815 Z: 41 33.278 2.077 0.376 0.686 0.975 0.750 CB 1.591 41 residues pruned to eliminate duplicates Z: 17 16.411 2.043 0.151 0.828 0.938 0.625 CA 1.400 17 residues pruned to eliminate duplicates Z: 10 7.209 1.603 0.352 0.762 0.778 0.333 CB 1.130 Z: 14 11.856 1.812 0.262 0.805 0.923 0.846 CB 1.193 14 residues pruned to eliminate duplicates Z: 8 2.060 1.311 0.388 0.214 0.714 0.429 CB 0.839 Z: 7 11.739 1.955 0.766 0.595 0.833 0.667 CA 1.521 7 residues pruned to eliminate duplicates Z: 15 12.629 1.816 0.654 0.413 0.857 0.643 CA 1.436 15 residues pruned to eliminate duplicates Z: 11 14.932 1.890 0.997 0.887 1.000 0.700 CA 0.902 11 residues pruned to eliminate duplicates Z: 15 18.847 1.882 0.630 0.879 0.857 0.571 CA 1.390 15 residues pruned to eliminate duplicates Z: 17 9.520 1.542 0.468 0.427 0.875 0.688 CA 1.297 26 residues pruned to eliminate duplicates Z: 7 12.104 1.958 0.610 0.515 1.000 0.667 CB 1.543 6 residues pruned to eliminate duplicates Z: 9 8.889 1.547 0.853 0.611 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 8 12.821 1.854 0.509 0.855 1.000 0.857 CA 1.278 8 residues pruned to eliminate duplicates Z: 12 12.137 1.691 0.782 0.778 0.818 0.545 N 1.162 12 residues pruned to eliminate duplicates Z: 9 12.473 1.852 0.852 0.614 0.875 0.750 CA 1.319 9 residues pruned to eliminate duplicates Z: 11 11.869 1.744 0.865 0.704 0.900 0.800 CB 1.064 11 residues pruned to eliminate duplicates Z: 8 9.135 1.543 0.604 0.731 1.000 0.857 CA 1.134 Z: 18 13.614 1.837 0.506 0.456 0.824 0.647 CA 1.516 21 residues pruned to eliminate duplicates Z: 14 11.603 1.856 0.480 0.442 1.000 0.692 CB 1.243 14 residues pruned to eliminate duplicates Z: 16 37.488 2.075 1.280 0.937 1.000 0.667 CA 1.423 16 residues pruned to eliminate duplicates Z: 13 16.440 1.839 0.670 0.825 0.917 0.750 CA 1.272 14 residues pruned to eliminate duplicates Z: 13 3.952 1.668 0.354 0.210 0.667 0.417 CB 1.068 13 residues pruned to eliminate duplicates Z: 19 18.046 1.862 0.523 0.880 1.000 1.000 CA 1.086 19 residues pruned to eliminate duplicates Z: 15 12.212 1.973 0.372 0.451 0.929 0.643 CB 1.365 18 residues pruned to eliminate duplicates Z: 18 10.325 1.779 0.355 0.400 0.882 0.588 CA 1.308 18 residues pruned to eliminate duplicates Z: 9 7.503 1.927 -0.241 0.858 1.000 0.875 CB 1.336 7 residues pruned to eliminate duplicates Z: 15 7.209 1.544 0.540 0.350 0.786 0.500 CB 1.214 15 residues pruned to eliminate duplicates Z: 12 11.766 1.735 0.268 0.817 1.000 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 26 13.141 1.869 0.183 0.572 0.880 0.680 CA 1.259 19 residues pruned to eliminate duplicates Z: 13 6.870 1.843 0.194 0.251 0.917 0.500 CB 1.310 13 residues pruned to eliminate duplicates Z: 12 8.565 1.677 0.433 0.481 0.818 0.455 CB 1.340 Z: 7 8.686 1.733 0.230 0.682 1.000 1.000 CA 1.408 7 residues pruned to eliminate duplicates Z: 13 10.877 1.815 0.388 0.728 0.917 0.500 CA 1.107 13 residues pruned to eliminate duplicates Z: 12 12.372 1.923 0.666 0.565 0.818 0.455 CB 1.335 8 residues pruned to eliminate duplicates Z: 11 9.502 1.834 0.411 0.618 0.900 0.600 CB 1.155 11 residues pruned to eliminate duplicates 6 1.083 1.175 0.282 0.298 0.600 0.600 CB 0.671 ? Z: 11 10.209 1.784 0.395 0.814 1.000 0.800 CA 0.987 11 residues pruned to eliminate duplicates Z: 12 12.346 1.829 0.642 0.559 0.909 0.455 CA 1.287 12 residues pruned to eliminate duplicates Z: 7 5.462 1.757 0.467 0.728 0.833 0.667 CB 0.845 7 residues pruned to eliminate duplicates Z: 9 8.622 1.613 0.806 0.741 0.750 0.750 CA 1.125 Z: 25 23.441 1.960 0.481 0.627 1.000 0.750 CB 1.463 25 residues pruned to eliminate duplicates Z: 8 6.222 1.650 0.584 0.409 0.857 0.714 CA 1.155 8 residues pruned to eliminate duplicates Z: 6 3.392 1.486 0.801 0.286 0.600 0.400 CB 1.201 Z: 6 2.496 1.488 0.431 0.276 0.800 0.400 N 0.845 Z: 30 18.396 1.836 0.596 0.448 0.862 0.552 CB 1.426 28 residues pruned to eliminate duplicates Z: 15 17.222 1.721 0.755 0.903 0.929 0.643 CA 1.170 15 residues pruned to eliminate duplicates Z: 12 21.485 1.775 0.818 0.853 1.000 0.545 CB 1.484 12 residues pruned to eliminate duplicates Z: 13 16.719 1.884 0.350 0.905 1.000 0.833 CA 1.352 13 residues pruned to eliminate duplicates Z: 40 36.400 2.100 0.544 0.672 0.974 0.615 CB 1.574 40 residues pruned to eliminate duplicates Z: 29 17.304 1.754 0.567 0.532 0.857 0.643 CA 1.345 27 residues pruned to eliminate duplicates Z: 16 26.834 2.015 0.613 0.918 0.933 0.733 CA 1.611 16 residues pruned to eliminate duplicates Z: 7 4.713 1.161 0.586 0.734 1.000 1.000 CB 0.847 Z: 32 24.472 1.936 0.675 0.621 0.871 0.484 CB 1.388 32 residues pruned to eliminate duplicates Z: 10 5.361 1.630 0.617 0.785 0.556 0.222 CB 0.950 8 residues pruned to eliminate duplicates Z: 28 22.586 1.799 0.804 0.601 0.963 0.444 CB 1.263 46 residues pruned to eliminate duplicates Z: 6 2.558 1.267 0.263 0.640 1.000 0.800 CB 0.627 Z: 19 15.674 1.821 0.829 0.431 0.889 0.667 CA 1.341 19 residues pruned to eliminate duplicates Z: 9 7.260 1.602 0.375 0.886 1.000 0.875 CB 0.841 9 residues pruned to eliminate duplicates Z: 8 6.415 1.772 0.466 0.535 0.857 0.714 CA 1.053 8 residues pruned to eliminate duplicates Z: 6 3.373 1.432 0.488 0.624 0.800 0.400 C 0.787 Z: 7 11.614 1.899 0.416 0.855 1.000 0.833 CA 1.301 8 residues pruned to eliminate duplicates Z: 7 6.513 1.540 0.727 0.502 1.000 0.667 CA 0.998 Z: 24 17.222 1.847 0.629 0.586 0.783 0.609 N 1.405 24 residues pruned to eliminate duplicates Z: 11 9.374 1.744 -0.010 0.828 1.000 0.700 CA 1.293 11 residues pruned to eliminate duplicates Z: 21 10.955 1.698 0.637 0.322 0.800 0.450 CA 1.339 23 residues pruned to eliminate duplicates Z: 6 2.089 0.969 0.863 0.803 0.800 0.800 CB 0.497 Z: 6 2.985 1.702 0.000 0.606 1.000 0.800 CB 0.709 Z: 10 3.962 1.357 0.371 0.477 0.889 0.556 C 0.818 Z: 7 4.477 1.489 0.878 0.518 0.833 0.500 CB 0.770 Z: 9 4.031 1.454 0.056 0.793 1.000 0.750 CB 0.718 7 residues pruned to eliminate duplicates Z: 12 10.048 1.674 0.319 0.788 0.818 0.727 CB 1.301 32 residues pruned to eliminate duplicates Z: 6 3.432 1.534 0.244 0.298 1.000 0.600 N 1.008 Z: 8 3.794 1.715 -0.010 0.361 0.857 0.429 CB 1.144 Z: 14 10.382 1.538 0.536 0.777 0.846 0.692 CB 1.128 13 residues pruned to eliminate duplicates Z: 15 18.706 1.835 0.644 0.864 1.000 0.571 CA 1.216 15 residues pruned to eliminate duplicates Z: 13 16.192 1.862 0.583 0.878 1.000 0.750 CA 1.151 13 residues pruned to eliminate duplicates Z: 15 17.261 1.926 0.569 0.846 0.857 0.571 CB 1.323 15 residues pruned to eliminate duplicates Z: 12 10.733 1.731 0.614 0.814 0.818 0.545 CA 1.078 12 residues pruned to eliminate duplicates Z: 11 9.714 1.533 0.389 0.849 1.000 0.800 CA 1.069 Z: 6 5.015 1.759 0.031 0.492 1.000 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 7 4.707 1.514 0.392 0.477 1.000 0.500 CB 0.934 Z: 18 29.096 2.132 0.736 0.805 0.941 0.706 CA 1.552 18 residues pruned to eliminate duplicates Z: 10 10.119 1.523 0.658 0.861 1.000 0.889 CB 0.982 7 1.306 1.184 0.056 0.246 0.667 0.500 C 0.857 ? Z: 8 3.753 1.456 0.667 0.324 0.714 0.429 CA 0.993 Z: 11 9.516 1.572 0.610 0.867 0.900 0.400 CB 0.966 12 residues pruned to eliminate duplicates Z: 13 11.620 1.926 0.699 0.505 1.000 0.750 CB 1.020 13 residues pruned to eliminate duplicates Z: 10 5.287 1.799 0.373 0.433 0.778 0.667 CB 0.983 4 residues pruned to eliminate duplicates Z: 10 4.227 1.610 0.511 0.281 0.778 0.556 CB 0.953 Z: 24 21.164 1.804 0.862 0.662 0.826 0.522 CB 1.368 25 residues pruned to eliminate duplicates Z: 13 12.630 1.915 0.172 0.878 1.000 0.667 CA 1.179 13 residues pruned to eliminate duplicates Z: 28 17.646 1.790 0.405 0.491 0.963 0.519 CA 1.415 28 residues pruned to eliminate duplicates Z: 10 11.542 1.920 0.945 0.830 0.889 0.556 CA 0.871 10 residues pruned to eliminate duplicates Z: 6 2.826 1.634 0.427 0.485 0.600 0.600 N 0.917 Z: 7 3.568 1.466 0.303 0.310 0.833 0.500 CA 1.129 Z: 7 4.081 1.474 0.583 0.399 0.833 0.500 CB 0.953 Z: 6 4.646 1.672 0.092 0.647 1.000 0.600 CB 0.993 Z: 7 7.466 1.638 0.418 0.727 1.000 0.833 CA 1.070 7 residues pruned to eliminate duplicates Z: 11 8.788 1.671 0.361 0.575 1.000 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 7 5.124 1.648 0.976 0.235 1.000 0.500 N 0.874 Z: 25 35.790 2.014 0.999 0.822 0.917 0.625 CB 1.498 25 residues pruned to eliminate duplicates Z: 12 17.651 1.920 0.507 0.880 1.000 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 6 4.552 1.417 0.729 0.598 0.800 0.600 CA 0.946 Z: 11 12.161 1.590 0.707 0.854 1.000 0.600 N 1.047 11 residues pruned to eliminate duplicates Z: 9 4.653 1.751 0.435 0.327 0.750 0.250 CB 1.055 9 residues pruned to eliminate duplicates Z: 13 10.257 1.807 0.538 0.743 0.750 0.500 CA 1.142 13 residues pruned to eliminate duplicates Z: 6 10.030 1.729 0.717 0.687 1.000 0.800 CB 1.272 Z: 15 16.093 2.019 0.564 0.703 0.857 0.643 CB 1.322 15 residues pruned to eliminate duplicates Z: 13 14.664 1.755 0.543 0.868 1.000 0.917 CA 1.143 12 residues pruned to eliminate duplicates 7 1.302 1.008 0.495 0.246 0.667 0.500 CB 0.709 ? Z: 15 29.339 2.064 1.054 0.895 1.000 0.786 CA 1.326 15 residues pruned to eliminate duplicates Z: 17 11.410 1.834 0.367 0.497 0.875 0.625 CB 1.304 17 residues pruned to eliminate duplicates Z: 6 7.430 1.380 1.142 0.694 0.800 0.400 CA 1.176 Z: 15 13.879 1.726 0.756 0.886 0.929 0.571 CB 0.951 15 residues pruned to eliminate duplicates Z: 11 9.391 1.859 0.278 0.409 0.900 0.600 CA 1.528 11 residues pruned to eliminate duplicates Z: 22 15.465 1.878 0.285 0.670 0.905 0.667 CA 1.322 22 residues pruned to eliminate duplicates Z: 22 7.417 1.574 0.503 0.300 0.810 0.524 CB 1.058 9 residues pruned to eliminate duplicates Z: 6 4.509 1.336 0.760 0.442 1.000 0.600 N 0.910 Z: 6 6.319 1.677 0.318 0.690 1.000 0.600 CA 1.075 6 residues pruned to eliminate duplicates 6 0.593 1.400 0.080 0.289 0.600 0.400 CB 0.370 ? Z: 6 5.109 1.771 0.418 0.400 1.000 0.400 CB 1.012 6 residues pruned to eliminate duplicates Z: 19 12.312 1.829 0.656 0.430 0.778 0.667 N 1.324 25 residues pruned to eliminate duplicates Z: 17 15.214 1.915 0.365 0.499 0.938 0.562 CB 1.552 17 residues pruned to eliminate duplicates Z: 7 9.189 1.869 0.189 0.789 1.000 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 27 25.562 2.082 0.552 0.545 0.923 0.500 CB 1.608 27 residues pruned to eliminate duplicates Z: 9 10.036 1.575 0.807 0.857 1.000 0.500 CA 0.919 8 residues pruned to eliminate duplicates Z: 7 9.781 1.445 0.598 0.875 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 26 16.082 1.827 0.401 0.483 0.880 0.600 CB 1.452 26 residues pruned to eliminate duplicates Z: 7 3.388 1.569 0.957 0.265 0.833 0.333 CB 0.706 Z: 6 3.236 1.406 0.281 0.599 0.800 0.600 N 0.914 Z: 7 5.713 1.741 0.862 0.395 1.000 0.500 CA 0.804 7 residues pruned to eliminate duplicates Z: 16 11.562 1.714 0.497 0.418 0.933 0.600 CB 1.357 16 residues pruned to eliminate duplicates Z: 49 32.987 1.952 0.795 0.640 0.917 0.667 CB 1.301 57 residues pruned to eliminate duplicates Z: 19 11.322 1.769 0.385 0.584 0.889 0.556 CB 1.130 19 residues pruned to eliminate duplicates Z: 22 26.248 1.927 0.608 0.799 1.000 0.619 CA 1.423 22 residues pruned to eliminate duplicates Z: 16 8.760 1.683 0.666 0.414 0.733 0.467 CB 1.204 16 residues pruned to eliminate duplicates 7 1.537 1.236 0.521 0.250 0.500 0.333 N 0.891 ? Z: 10 5.940 1.637 0.599 0.260 0.778 0.556 CA 1.281 10 residues pruned to eliminate duplicates Z: 6 4.074 1.515 0.257 0.540 1.000 0.400 N 0.920 Z: 11 14.688 1.972 0.654 0.793 0.900 0.500 CA 1.223 11 residues pruned to eliminate duplicates Z: 11 8.622 1.744 0.471 0.633 1.000 0.800 CB 0.938 10 residues pruned to eliminate duplicates Z: 28 28.741 2.040 0.431 0.778 0.963 0.741 CA 1.539 28 residues pruned to eliminate duplicates Z: 12 11.453 1.695 0.435 0.816 0.909 0.909 CA 1.186 12 residues pruned to eliminate duplicates Z: 19 15.090 1.878 0.349 0.562 0.889 0.444 CA 1.487 19 residues pruned to eliminate duplicates Z: 19 12.240 1.698 0.547 0.410 0.944 0.444 CB 1.278 19 residues pruned to eliminate duplicates Z: 39 23.148 1.849 0.676 0.616 0.868 0.500 CA 1.251 80 residues pruned to eliminate duplicates Z: 6 6.022 1.565 0.465 0.669 0.800 0.800 CB 1.256 Z: 8 3.213 1.447 0.561 0.451 0.571 0.429 N 0.989 6 1.685 1.405 0.677 0.424 0.600 0.400 C 0.577 ? Z: 7 2.332 1.559 0.114 0.252 0.833 0.333 CB 0.875 Z: 8 6.756 1.380 0.588 0.806 0.857 0.571 CA 1.041 8 residues pruned to eliminate duplicates Z: 14 12.516 1.699 0.441 0.608 0.923 0.615 N 1.386 14 residues pruned to eliminate duplicates Z: 6 5.813 1.417 0.545 0.718 1.000 0.600 CA 0.974 Z: 15 17.314 1.892 0.559 0.840 0.929 0.571 CB 1.260 Z: 8 7.482 1.451 0.575 0.690 1.000 0.429 CA 1.040 5 residues pruned to eliminate duplicates Z: 12 6.658 1.523 0.588 0.453 0.727 0.455 C 1.197 Z: 9 4.890 1.455 0.304 0.702 0.875 0.750 CA 0.867 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.859 1.820 0.809 0.605 1.000 0.857 CA 1.232 8 residues pruned to eliminate duplicates Z: 7 4.151 1.574 0.562 0.241 0.833 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 5.062 1.803 0.083 0.317 0.857 0.857 CA 1.400 8 residues pruned to eliminate duplicates Z: 6 3.992 1.524 1.004 0.298 0.800 0.600 CA 0.915 6 residues pruned to eliminate duplicates Z: 15 13.655 1.782 0.652 0.555 0.929 0.857 CB 1.265 15 residues pruned to eliminate duplicates Z: 13 15.623 1.780 0.959 0.624 0.917 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 22 16.540 1.810 0.798 0.536 0.905 0.762 CB 1.184 22 residues pruned to eliminate duplicates Z: 13 13.019 1.754 0.817 0.625 1.000 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 11 13.422 1.880 0.790 0.663 1.000 0.900 CB 1.085 11 residues pruned to eliminate duplicates Z: 8 9.599 1.613 0.788 0.713 0.857 0.714 CA 1.210 8 residues pruned to eliminate duplicates Z: 11 6.428 1.397 0.545 0.525 0.900 0.600 N 1.021 11 residues pruned to eliminate duplicates Z: 10 9.320 1.465 0.848 0.606 0.889 0.778 CA 1.167 10 residues pruned to eliminate duplicates Z: 8 6.893 1.521 0.659 0.670 0.857 0.714 CA 1.029 8 residues pruned to eliminate duplicates Z: 19 11.393 1.723 0.515 0.542 0.833 0.556 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 12.592 1.735 0.533 0.579 0.882 0.647 CB 1.206 18 residues pruned to eliminate duplicates Z: 18 14.310 1.743 0.571 0.600 0.941 0.588 CA 1.224 18 residues pruned to eliminate duplicates Z: 10 11.029 1.902 0.425 0.678 1.000 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 19 15.078 1.704 0.652 0.591 0.944 0.667 CA 1.226 19 residues pruned to eliminate duplicates Z: 8 9.327 1.994 0.202 0.705 1.000 0.857 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 2.793 1.492 0.585 0.414 1.000 0.600 CA 0.578 6 residues pruned to eliminate duplicates Z: 10 8.684 1.958 0.258 0.645 0.889 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 9 9.607 1.966 0.246 0.723 0.875 0.750 CA 1.295 9 residues pruned to eliminate duplicates Z: 10 4.644 1.650 0.412 0.356 0.778 0.333 CB 0.998 Z: 7 3.887 1.691 0.351 0.428 0.833 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 28 13.542 1.819 0.327 0.380 0.852 0.519 CA 1.440 28 residues pruned to eliminate duplicates Z: 14 14.945 1.882 0.745 0.540 0.846 0.385 CB 1.434 14 residues pruned to eliminate duplicates Z: 24 15.831 1.849 0.496 0.462 0.913 0.522 CA 1.359 24 residues pruned to eliminate duplicates Z: 16 12.339 1.726 0.756 0.446 0.800 0.533 CB 1.389 16 residues pruned to eliminate duplicates Z: 16 11.371 1.721 0.540 0.542 0.800 0.467 CB 1.330 16 residues pruned to eliminate duplicates Z: 25 18.017 1.864 0.683 0.520 0.833 0.542 CA 1.379 25 residues pruned to eliminate duplicates Z: 24 19.554 1.912 0.587 0.480 0.957 0.609 CA 1.434 24 residues pruned to eliminate duplicates Z: 20 13.131 1.914 0.424 0.465 0.842 0.579 CA 1.360 20 residues pruned to eliminate duplicates Z: 22 14.527 1.902 0.503 0.458 0.905 0.667 CA 1.279 22 residues pruned to eliminate duplicates Z: 25 17.327 1.892 0.570 0.491 0.917 0.667 CA 1.312 25 residues pruned to eliminate duplicates Z: 25 16.169 1.895 0.427 0.504 0.875 0.417 CA 1.390 25 residues pruned to eliminate duplicates Z: 24 17.301 1.898 0.578 0.513 0.826 0.478 CA 1.439 24 residues pruned to eliminate duplicates Z: 16 15.338 1.838 0.550 0.589 0.933 0.733 CA 1.368 16 residues pruned to eliminate duplicates Z: 24 18.845 1.940 0.502 0.513 0.913 0.435 CA 1.458 24 residues pruned to eliminate duplicates Z: 27 19.162 1.849 0.574 0.508 0.923 0.615 CA 1.387 27 residues pruned to eliminate duplicates Z: 18 14.603 1.879 0.551 0.518 0.882 0.706 CA 1.353 18 residues pruned to eliminate duplicates Z: 24 19.589 1.899 0.536 0.509 0.957 0.609 CA 1.452 24 residues pruned to eliminate duplicates Z: 25 16.846 1.914 0.504 0.426 0.917 0.583 CA 1.408 25 residues pruned to eliminate duplicates Z: 24 17.259 1.895 0.510 0.518 0.870 0.478 CA 1.422 24 residues pruned to eliminate duplicates Z: 19 13.653 1.814 0.492 0.465 0.944 0.389 CA 1.304 19 residues pruned to eliminate duplicates Z: 17 13.706 1.909 0.486 0.495 1.000 0.500 CA 1.214 17 residues pruned to eliminate duplicates Z: 42 36.541 2.092 0.422 0.691 0.976 0.683 CA 1.652 42 residues pruned to eliminate duplicates Z: 46 29.331 1.989 0.347 0.617 0.889 0.644 CB 1.644 46 residues pruned to eliminate duplicates Z: 42 35.350 2.092 0.385 0.690 0.976 0.805 CA 1.641 42 residues pruned to eliminate duplicates Z: 44 33.799 2.040 0.365 0.654 0.953 0.767 CB 1.682 44 residues pruned to eliminate duplicates Z: 59 44.741 2.072 0.507 0.677 0.966 0.638 CA 1.656 97 residues pruned to eliminate duplicates Z: 6 5.640 1.679 0.332 0.389 1.000 0.200 CB 1.269 6 residues pruned to eliminate duplicates Z: 42 35.217 2.086 0.410 0.683 0.951 0.732 CA 1.661 42 residues pruned to eliminate duplicates Z: 42 34.146 2.088 0.426 0.671 0.927 0.732 CA 1.650 42 residues pruned to eliminate duplicates Z: 41 39.027 2.130 0.434 0.701 0.975 0.650 CB 1.725 41 residues pruned to eliminate duplicates Z: 43 34.680 2.089 0.404 0.669 0.952 0.690 CA 1.638 43 residues pruned to eliminate duplicates Z: 42 36.163 2.106 0.384 0.690 0.976 0.829 CA 1.669 42 residues pruned to eliminate duplicates Z: 42 32.972 2.077 0.379 0.681 0.976 0.805 CA 1.560 42 residues pruned to eliminate duplicates Z: 42 36.353 2.086 0.431 0.699 0.976 0.805 CA 1.627 42 residues pruned to eliminate duplicates Z: 42 39.136 2.111 0.446 0.704 1.000 0.805 CA 1.663 42 residues pruned to eliminate duplicates Z: 40 38.038 2.122 0.394 0.710 1.000 0.718 CA 1.702 40 residues pruned to eliminate duplicates Z: 45 35.141 2.021 0.429 0.664 0.977 0.682 CB 1.613 45 residues pruned to eliminate duplicates Z: 43 40.761 2.097 0.473 0.696 1.000 0.762 CB 1.703 43 residues pruned to eliminate duplicates Z: 41 39.260 2.111 0.475 0.704 0.975 0.800 CA 1.699 41 residues pruned to eliminate duplicates Z: 30 28.566 2.075 0.464 0.645 0.966 0.690 CA 1.579 30 residues pruned to eliminate duplicates Z: 46 27.405 1.920 0.488 0.589 0.889 0.600 CB 1.476 46 residues pruned to eliminate duplicates Z: 41 39.196 2.125 0.434 0.708 1.000 0.725 CA 1.684 41 residues pruned to eliminate duplicates Z: 43 36.292 2.088 0.423 0.703 0.952 0.667 CB 1.645 43 residues pruned to eliminate duplicates Z: 43 35.714 2.089 0.412 0.686 0.976 0.714 CB 1.614 43 residues pruned to eliminate duplicates Z: 74 50.973 2.028 0.650 0.669 0.945 0.658 CB 1.614 60 residues pruned to eliminate duplicates Z: 19 23.356 1.830 0.841 0.900 0.833 0.667 CA 1.400 19 residues pruned to eliminate duplicates Z: 43 39.982 2.085 0.512 0.693 0.976 0.714 CB 1.680 43 residues pruned to eliminate duplicates Z: 42 35.023 2.079 0.500 0.690 0.902 0.634 CB 1.633 42 residues pruned to eliminate duplicates Z: 42 35.877 2.076 0.410 0.687 1.000 0.683 CA 1.612 42 residues pruned to eliminate duplicates Z: 43 34.686 2.085 0.454 0.654 0.952 0.619 CA 1.607 43 residues pruned to eliminate duplicates Z: 54 37.264 2.029 0.471 0.668 0.906 0.660 CB 1.621 54 residues pruned to eliminate duplicates Z: 43 38.319 2.072 0.477 0.689 1.000 0.643 CA 1.624 43 residues pruned to eliminate duplicates Z: 42 36.330 2.081 0.448 0.681 0.976 0.732 CA 1.634 42 residues pruned to eliminate duplicates Z: 25 32.304 2.054 0.607 0.748 0.958 0.500 CB 1.671 25 residues pruned to eliminate duplicates Z: 43 38.261 2.067 0.549 0.698 0.952 0.619 CB 1.616 43 residues pruned to eliminate duplicates Z: 43 34.669 2.080 0.475 0.689 0.905 0.619 CB 1.621 43 residues pruned to eliminate duplicates Z: 14 15.310 1.980 0.568 0.681 0.769 0.462 CB 1.506 14 residues pruned to eliminate duplicates Z: 42 36.161 2.082 0.482 0.689 0.927 0.585 CB 1.662 42 residues pruned to eliminate duplicates Z: 42 40.788 2.096 0.569 0.701 0.976 0.659 CB 1.653 42 residues pruned to eliminate duplicates Z: 43 38.676 2.072 0.623 0.668 0.929 0.619 CB 1.636 43 residues pruned to eliminate duplicates Z: 43 42.357 2.080 0.625 0.704 0.976 0.619 CB 1.646 43 residues pruned to eliminate duplicates Z: 54 40.157 1.989 0.712 0.631 0.962 0.528 CB 1.489 54 residues pruned to eliminate duplicates Z: 45 41.099 2.048 0.566 0.722 0.977 0.568 CB 1.618 45 residues pruned to eliminate duplicates Z: 11 6.060 1.322 0.670 0.634 0.900 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 7 5.302 1.449 0.428 0.673 1.000 0.667 CB 0.892 7 residues pruned to eliminate duplicates Z: 11 6.561 1.373 0.498 0.610 1.000 0.500 CB 0.908 10 residues pruned to eliminate duplicates Z: 6 5.578 1.676 0.575 0.830 0.800 0.200 CB 0.888 6 residues pruned to eliminate duplicates Z: 10 5.924 1.486 0.769 0.598 0.778 0.667 CB 0.880 10 residues pruned to eliminate duplicates Z: 14 6.430 1.345 0.459 0.570 1.000 0.615 CB 0.849 14 residues pruned to eliminate duplicates Z: 11 5.404 1.481 0.413 0.580 0.800 0.600 CB 0.945 11 residues pruned to eliminate duplicates Z: 16 10.047 1.610 0.336 0.569 1.000 0.800 CB 1.128 14 residues pruned to eliminate duplicates Z: 10 6.270 1.547 0.917 0.823 0.556 0.222 CB 0.959 10 residues pruned to eliminate duplicates Z: 19 10.225 1.715 0.586 0.557 0.833 0.556 CB 1.006 19 residues pruned to eliminate duplicates Z: 14 9.281 1.787 0.383 0.486 0.923 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 19 10.645 1.744 0.306 0.563 0.944 0.500 CB 1.097 19 residues pruned to eliminate duplicates Z: 18 11.178 1.734 0.544 0.573 0.882 0.529 CB 1.069 19 residues pruned to eliminate duplicates Z: 6 3.144 1.431 0.277 0.390 1.000 0.800 CA 0.864 Z: 6 3.619 1.406 0.339 0.464 0.800 0.600 C 1.115 6 residues pruned to eliminate duplicates Z: 7 3.144 1.729 0.166 0.258 0.833 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 13 11.169 1.801 0.493 0.444 0.917 0.417 CB 1.386 13 residues pruned to eliminate duplicates Z: 19 10.254 1.677 0.391 0.401 0.889 0.500 CB 1.293 19 residues pruned to eliminate duplicates Z: 13 9.144 1.795 0.343 0.420 0.917 0.583 CA 1.297 13 residues pruned to eliminate duplicates Z: 15 10.726 1.726 0.458 0.369 0.929 0.571 CA 1.411 31 residues pruned to eliminate duplicates Z: 6 4.903 1.571 0.710 0.225 0.800 0.400 O 1.406 6 residues pruned to eliminate duplicates Z: 9 9.205 1.735 0.578 0.488 0.875 0.625 CA 1.375 9 residues pruned to eliminate duplicates Z: 9 15.051 1.832 0.896 0.619 0.875 0.625 N 1.564 9 residues pruned to eliminate duplicates Z: 8 20.266 1.999 1.136 0.691 1.000 0.857 CA 1.506 8 residues pruned to eliminate duplicates Z: 8 9.357 1.881 0.373 0.529 1.000 0.429 CB 1.330 15 residues pruned to eliminate duplicates Z: 6 4.893 1.501 0.816 0.428 1.000 0.800 N 0.865 6 residues pruned to eliminate duplicates Z: 8 8.559 1.833 0.371 0.660 0.857 0.429 CB 1.295 10 residues pruned to eliminate duplicates Z: 10 11.361 2.143 0.453 0.586 0.778 0.778 CB 1.440 10 residues pruned to eliminate duplicates Z: 14 10.433 1.889 0.387 0.478 0.769 0.462 CB 1.469 14 residues pruned to eliminate duplicates Z: 14 8.939 1.872 0.233 0.522 0.769 0.462 CA 1.366 14 residues pruned to eliminate duplicates Z: 11 9.732 2.005 0.485 0.522 0.700 0.600 CA 1.446 11 residues pruned to eliminate duplicates Z: 25 12.625 1.802 0.414 0.535 0.750 0.458 CB 1.304 24 residues pruned to eliminate duplicates Z: 11 17.236 2.030 0.654 0.745 0.900 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 12 8.697 1.887 0.437 0.485 0.727 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 25 17.166 1.856 0.457 0.624 0.917 0.667 CA 1.257 35 residues pruned to eliminate duplicates Z: 14 18.766 1.856 0.653 0.797 1.000 0.692 CA 1.308 14 residues pruned to eliminate duplicates Z: 10 16.564 2.100 0.660 0.773 0.889 0.556 CA 1.400 10 residues pruned to eliminate duplicates Z: 18 10.953 1.819 0.410 0.483 0.824 0.471 CA 1.279 18 residues pruned to eliminate duplicates Z: 6 2.768 1.728 0.362 0.104 0.800 0.600 CA 1.088 6 residues pruned to eliminate duplicates Z: 33 17.267 1.836 0.405 0.552 0.875 0.438 CA 1.286 32 residues pruned to eliminate duplicates Z: 15 11.868 1.610 0.469 0.691 0.929 0.643 CB 1.212 15 residues pruned to eliminate duplicates Z: 14 8.886 1.717 0.459 0.468 0.846 0.538 CB 1.202 14 residues pruned to eliminate duplicates Z: 12 7.360 1.633 0.525 0.497 0.818 0.273 CB 1.093 12 residues pruned to eliminate duplicates Z: 16 10.407 1.738 0.444 0.506 0.933 0.667 CA 1.140 16 residues pruned to eliminate duplicates Z: 19 8.757 1.729 0.432 0.416 0.722 0.333 CA 1.260 19 residues pruned to eliminate duplicates Z: 11 8.993 1.745 0.157 0.682 0.900 0.600 CB 1.324 11 residues pruned to eliminate duplicates Z: 36 17.617 1.814 0.565 0.538 0.800 0.571 CB 1.262 62 residues pruned to eliminate duplicates Z: 9 11.035 1.685 0.502 0.806 1.000 0.875 CA 1.180 9 residues pruned to eliminate duplicates Z: 13 10.198 1.758 0.546 0.671 0.833 0.500 CB 1.110 13 residues pruned to eliminate duplicates Z: 25 17.983 1.800 0.768 0.614 0.833 0.583 CB 1.243 25 residues pruned to eliminate duplicates Z: 12 9.266 1.793 0.647 0.641 0.727 0.273 CB 1.140 12 residues pruned to eliminate duplicates Z: 29 14.233 1.747 0.533 0.531 0.821 0.571 CA 1.186 29 residues pruned to eliminate duplicates Z: 13 15.718 1.772 0.955 0.703 0.833 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 15 14.369 1.712 0.890 0.590 0.857 0.643 CB 1.271 15 residues pruned to eliminate duplicates Z: 52 21.085 1.749 0.632 0.552 0.863 0.412 CB 1.141 51 residues pruned to eliminate duplicates Z: 15 18.977 1.708 0.838 0.856 1.000 0.429 CB 1.191 15 residues pruned to eliminate duplicates Z: 18 13.748 1.696 0.782 0.702 0.882 0.471 CB 1.040 18 residues pruned to eliminate duplicates Z: 14 14.936 1.775 0.942 0.670 0.846 0.154 CB 1.214 14 residues pruned to eliminate duplicates Z: 19 13.052 1.804 0.653 0.598 0.833 0.444 CB 1.128 19 residues pruned to eliminate duplicates Z: 25 16.361 1.765 0.752 0.620 0.833 0.375 CB 1.156 25 residues pruned to eliminate duplicates Z: 15 12.618 1.662 0.692 0.675 0.857 0.429 CA 1.191 15 residues pruned to eliminate duplicates Z: 13 17.006 1.820 0.855 0.788 0.750 0.667 CA 1.506 13 residues pruned to eliminate duplicates Z: 14 19.261 1.764 0.895 0.757 0.923 0.538 CA 1.378 14 residues pruned to eliminate duplicates Z: 15 18.249 1.752 0.831 0.740 0.857 0.643 CB 1.431 15 residues pruned to eliminate duplicates Z: 32 17.558 1.716 0.688 0.592 0.806 0.387 CB 1.237 32 residues pruned to eliminate duplicates Z: 18 18.995 1.720 1.089 0.833 0.882 0.353 CB 1.090 18 residues pruned to eliminate duplicates Z: 12 6.027 1.732 0.428 0.304 0.818 0.364 CB 1.117 Z: 6 3.617 1.415 0.585 0.410 0.800 0.400 O 0.991 9 residues pruned to eliminate duplicates Z: 6 9.116 1.862 0.763 0.410 1.000 0.600 CA 1.365 7 residues pruned to eliminate duplicates Z: 7 3.693 1.360 0.518 0.375 0.833 0.500 O 1.002 Z: 6 2.151 1.513 -0.068 0.300 1.000 0.600 CB 0.853 6 residues pruned to eliminate duplicates Z: 33 26.361 1.976 0.591 0.560 0.906 0.594 CB 1.543 33 residues pruned to eliminate duplicates Z: 28 29.035 2.096 0.504 0.627 0.963 0.667 CB 1.633 28 residues pruned to eliminate duplicates Z: 23 18.698 1.926 0.557 0.550 0.909 0.500 CB 1.393 23 residues pruned to eliminate duplicates Z: 30 28.593 2.028 0.679 0.600 0.897 0.586 CB 1.581 30 residues pruned to eliminate duplicates Z: 31 24.759 2.012 0.511 0.537 0.900 0.567 CB 1.594 31 residues pruned to eliminate duplicates Z: 35 25.275 1.951 0.521 0.549 0.882 0.559 CB 1.578 35 residues pruned to eliminate duplicates Z: 33 23.456 1.993 0.466 0.570 0.906 0.562 CB 1.464 33 residues pruned to eliminate duplicates Z: 35 25.397 1.965 0.469 0.580 0.912 0.588 CB 1.533 41 residues pruned to eliminate duplicates Z: 20 24.845 1.984 0.661 0.675 1.000 0.632 CA 1.472 20 residues pruned to eliminate duplicates Z: 32 26.664 1.978 0.661 0.573 0.935 0.613 CB 1.452 32 residues pruned to eliminate duplicates Z: 32 29.098 2.014 0.660 0.599 0.903 0.516 CB 1.575 32 residues pruned to eliminate duplicates Z: 25 30.565 2.140 0.638 0.621 1.000 0.708 CB 1.588 25 residues pruned to eliminate duplicates Z: 29 30.505 2.088 0.621 0.595 1.000 0.571 CB 1.556 29 residues pruned to eliminate duplicates Z: 32 28.955 2.005 0.586 0.583 0.968 0.613 CB 1.560 35 residues pruned to eliminate duplicates Z: 19 28.357 2.030 0.824 0.747 0.944 0.611 CA 1.533 18 residues pruned to eliminate duplicates Z: 16 29.416 2.157 0.709 0.837 1.000 0.733 CA 1.541 16 residues pruned to eliminate duplicates Z: 36 25.947 1.930 0.629 0.536 0.886 0.543 CB 1.520 44 residues pruned to eliminate duplicates Z: 29 29.251 2.062 0.669 0.604 0.893 0.500 CB 1.630 29 residues pruned to eliminate duplicates Z: 23 33.297 2.180 0.735 0.697 0.955 0.545 CB 1.643 23 residues pruned to eliminate duplicates Z: 32 28.393 2.002 0.712 0.593 0.903 0.484 CB 1.506 32 residues pruned to eliminate duplicates Z: 30 29.515 2.045 0.573 0.615 0.966 0.517 CB 1.583 30 residues pruned to eliminate duplicates Z: 34 27.682 1.953 0.582 0.572 0.939 0.515 CB 1.549 32 residues pruned to eliminate duplicates Z: 18 22.519 1.991 0.751 0.771 0.941 0.353 CB 1.309 18 residues pruned to eliminate duplicates Z: 29 27.018 2.071 0.579 0.577 0.929 0.643 CB 1.562 29 residues pruned to eliminate duplicates Z: 37 26.427 1.939 0.487 0.659 1.000 0.778 CA 1.317 38 residues pruned to eliminate duplicates Z: 21 11.432 1.644 0.518 0.645 0.800 0.600 CA 1.118 21 residues pruned to eliminate duplicates Z: 25 22.001 1.950 0.612 0.624 0.958 0.667 CA 1.326 27 residues pruned to eliminate duplicates Z: 10 12.966 1.795 0.869 0.803 0.889 0.556 CA 1.112 10 residues pruned to eliminate duplicates Z: 30 25.618 1.897 0.596 0.678 1.000 0.690 CA 1.334 31 residues pruned to eliminate duplicates Z: 14 16.301 1.878 0.697 0.830 0.923 0.538 CA 1.156 14 residues pruned to eliminate duplicates Z: 36 30.337 1.979 0.596 0.684 1.000 0.686 CA 1.371 35 residues pruned to eliminate duplicates Z: 13 16.803 1.873 0.833 0.823 0.917 0.583 CA 1.165 13 residues pruned to eliminate duplicates Z: 20 20.438 1.960 0.684 0.622 0.947 0.526 CA 1.335 20 residues pruned to eliminate duplicates Z: 19 18.475 1.961 0.732 0.638 0.833 0.556 CA 1.352 19 residues pruned to eliminate duplicates Z: 37 27.390 1.926 0.556 0.657 0.972 0.667 CA 1.354 37 residues pruned to eliminate duplicates Z: 14 19.461 1.908 0.858 0.828 0.923 0.615 CB 1.242 14 residues pruned to eliminate duplicates Z: 36 30.732 1.975 0.653 0.701 0.971 0.714 CA 1.364 36 residues pruned to eliminate duplicates Z: 14 20.983 1.898 0.841 0.857 1.000 0.615 CB 1.227 14 residues pruned to eliminate duplicates Z: 36 28.156 1.962 0.638 0.669 0.971 0.629 CA 1.305 36 residues pruned to eliminate duplicates Z: 21 18.945 1.801 0.682 0.589 0.900 0.700 CB 1.427 21 residues pruned to eliminate duplicates Z: 36 30.257 1.995 0.599 0.690 1.000 0.714 CA 1.347 36 residues pruned to eliminate duplicates Z: 34 26.169 1.986 0.478 0.683 1.000 0.758 CA 1.311 34 residues pruned to eliminate duplicates Z: 36 28.875 1.975 0.574 0.681 1.000 0.629 CA 1.330 36 residues pruned to eliminate duplicates Z: 37 27.346 1.952 0.485 0.657 1.000 0.722 CA 1.359 37 residues pruned to eliminate duplicates Z: 20 15.609 1.877 0.605 0.568 0.842 0.421 CB 1.322 20 residues pruned to eliminate duplicates Z: 39 24.508 1.886 0.618 0.624 0.895 0.711 CA 1.295 39 residues pruned to eliminate duplicates Z: 35 29.835 1.906 0.690 0.639 0.971 0.647 CB 1.438 35 residues pruned to eliminate duplicates Z: 35 27.902 1.966 0.493 0.703 1.000 0.735 CA 1.355 35 residues pruned to eliminate duplicates Z: 35 25.375 1.888 0.644 0.562 0.971 0.559 CA 1.360 35 residues pruned to eliminate duplicates Z: 11 17.340 1.925 0.659 0.893 0.900 0.800 CA 1.370 11 residues pruned to eliminate duplicates Z: 36 31.305 1.979 0.653 0.686 1.000 0.657 CA 1.363 36 residues pruned to eliminate duplicates Z: 13 18.276 1.867 0.740 0.792 0.917 0.583 CA 1.370 13 residues pruned to eliminate duplicates Z: 36 29.637 1.969 0.651 0.703 0.971 0.771 CA 1.319 36 residues pruned to eliminate duplicates Z: 7 3.448 1.369 0.880 0.241 0.833 0.167 CA 0.885 Z: 6 5.098 1.651 0.813 0.255 0.800 0.400 CA 1.260 6 residues pruned to eliminate duplicates Z: 6 4.179 1.489 1.174 0.295 0.600 0.400 O 1.210 5 residues pruned to eliminate duplicates Z: 7 6.881 1.477 1.186 0.537 0.833 0.667 N 1.006 Z: 6 3.535 1.543 0.106 0.463 0.800 0.600 CA 1.202 Z: 18 19.025 1.874 0.551 0.766 1.000 0.706 CA 1.254 15 residues pruned to eliminate duplicates Z: 9 14.254 2.008 0.554 0.783 0.875 0.375 CA 1.439 9 residues pruned to eliminate duplicates Z: 17 13.743 1.842 0.547 0.524 0.812 0.625 CA 1.449 17 residues pruned to eliminate duplicates Z: 15 19.405 1.928 0.584 0.851 1.000 0.643 CB 1.257 15 residues pruned to eliminate duplicates Z: 13 10.966 1.891 0.617 0.553 0.750 0.417 CA 1.312 13 residues pruned to eliminate duplicates Z: 14 11.318 1.658 0.712 0.580 0.846 0.308 CA 1.211 14 residues pruned to eliminate duplicates Z: 27 21.781 1.932 0.506 0.584 0.962 0.577 CB 1.408 26 residues pruned to eliminate duplicates Z: 15 12.241 1.791 0.654 0.719 0.786 0.429 CA 1.153 15 residues pruned to eliminate duplicates Z: 35 23.301 1.911 0.469 0.632 0.912 0.500 CB 1.378 24 residues pruned to eliminate duplicates Z: 13 21.040 1.949 0.769 0.862 1.000 0.417 CA 1.294 13 residues pruned to eliminate duplicates Z: 37 18.451 1.904 0.314 0.608 0.861 0.639 CB 1.288 37 residues pruned to eliminate duplicates Z: 32 16.138 1.851 0.415 0.487 0.839 0.548 CB 1.337 32 residues pruned to eliminate duplicates Z: 26 21.979 1.936 0.644 0.564 0.920 0.480 CB 1.411 25 residues pruned to eliminate duplicates Z: 16 17.208 1.877 0.790 0.836 0.933 0.333 CB 1.061 16 residues pruned to eliminate duplicates Z: 59 34.216 1.981 0.521 0.616 0.931 0.621 CB 1.435 60 residues pruned to eliminate duplicates Z: 17 16.278 1.967 0.457 0.741 0.875 0.688 CA 1.308 17 residues pruned to eliminate duplicates Z: 17 12.780 2.091 0.216 0.613 0.812 0.688 CA 1.389 17 residues pruned to eliminate duplicates Z: 13 12.846 2.100 0.224 0.738 0.917 0.667 CA 1.271 13 residues pruned to eliminate duplicates Z: 34 27.895 2.005 0.515 0.671 0.970 0.697 CB 1.408 36 residues pruned to eliminate duplicates Z: 13 14.187 1.901 0.292 0.888 1.000 1.000 CA 1.201 13 residues pruned to eliminate duplicates Z: 58 35.128 1.974 0.625 0.657 0.930 0.702 CB 1.348 59 residues pruned to eliminate duplicates Z: 12 15.548 2.003 0.341 0.906 0.909 0.909 CA 1.366 12 residues pruned to eliminate duplicates Z: 34 24.539 1.976 0.525 0.640 0.879 0.515 CB 1.415 34 residues pruned to eliminate duplicates Z: 32 31.002 2.036 0.626 0.695 1.000 0.710 CA 1.408 32 residues pruned to eliminate duplicates Z: 40 23.355 1.970 0.466 0.579 0.923 0.667 CB 1.300 40 residues pruned to eliminate duplicates Z: 41 23.385 1.939 0.590 0.535 0.825 0.400 CB 1.404 41 residues pruned to eliminate duplicates Z: 38 29.261 1.997 0.611 0.665 0.919 0.459 CB 1.395 38 residues pruned to eliminate duplicates Z: 41 25.244 1.979 0.495 0.623 0.850 0.475 CB 1.412 41 residues pruned to eliminate duplicates Z: 48 29.554 1.948 0.576 0.614 0.894 0.489 CB 1.411 48 residues pruned to eliminate duplicates Z: 11 17.907 2.019 0.716 0.622 0.900 0.700 N 1.619 11 residues pruned to eliminate duplicates Z: 19 15.632 1.988 0.366 0.680 0.889 0.833 CB 1.294 19 residues pruned to eliminate duplicates Z: 13 15.358 1.986 0.508 0.679 0.917 0.333 CB 1.370 13 residues pruned to eliminate duplicates Z: 24 37.653 2.102 0.808 0.832 0.957 0.696 CA 1.621 24 residues pruned to eliminate duplicates Z: 31 33.475 2.077 0.626 0.763 0.900 0.667 CA 1.593 31 residues pruned to eliminate duplicates Z: 18 18.198 1.859 0.640 0.599 1.000 0.471 CA 1.317 18 residues pruned to eliminate duplicates Z: 21 20.159 1.967 0.731 0.641 0.850 0.500 CA 1.365 21 residues pruned to eliminate duplicates Z: 28 20.895 1.903 0.530 0.626 0.889 0.481 CB 1.379 28 residues pruned to eliminate duplicates Z: 31 30.232 2.015 0.731 0.669 0.900 0.567 CB 1.503 31 residues pruned to eliminate duplicates Z: 32 36.953 2.063 0.878 0.768 0.935 0.645 CB 1.444 32 residues pruned to eliminate duplicates Z: 19 28.054 2.144 0.744 0.769 0.944 0.556 CA 1.475 19 residues pruned to eliminate duplicates Z: 28 40.019 2.111 0.764 0.875 1.000 0.741 CA 1.504 28 residues pruned to eliminate duplicates Z: 31 35.431 2.081 0.793 0.742 0.967 0.633 CA 1.443 31 residues pruned to eliminate duplicates Z: 31 27.818 1.967 0.748 0.693 0.867 0.567 CB 1.429 31 residues pruned to eliminate duplicates Z: 31 35.538 2.063 0.728 0.752 0.933 0.633 N 1.558 31 residues pruned to eliminate duplicates Z: 26 34.839 2.048 0.898 0.790 0.960 0.560 CA 1.447 26 residues pruned to eliminate duplicates Z: 17 21.030 1.962 0.620 0.712 0.875 0.875 CA 1.560 17 residues pruned to eliminate duplicates Z: 35 37.296 2.104 0.583 0.814 0.971 0.765 CA 1.506 35 residues pruned to eliminate duplicates Z: 36 28.834 1.972 0.829 0.681 0.800 0.571 N 1.430 36 residues pruned to eliminate duplicates Z: 36 38.142 1.998 0.939 0.783 0.914 0.686 CB 1.419 36 residues pruned to eliminate duplicates Z: 34 41.071 2.039 0.791 0.860 0.970 0.758 CB 1.484 34 residues pruned to eliminate duplicates Z: 35 37.486 1.999 0.799 0.821 0.971 0.618 CA 1.394 35 residues pruned to eliminate duplicates Z: 38 37.932 2.038 0.831 0.733 0.919 0.568 N 1.475 38 residues pruned to eliminate duplicates Z: 35 41.408 2.080 0.666 0.857 1.000 0.706 CB 1.511 35 residues pruned to eliminate duplicates Z: 34 41.530 2.096 0.669 0.852 0.970 0.636 CA 1.576 34 residues pruned to eliminate duplicates Z: 22 21.312 1.959 0.543 0.743 0.952 0.810 CA 1.300 22 residues pruned to eliminate duplicates Z: 35 40.623 2.029 0.862 0.832 0.971 0.529 CB 1.426 35 residues pruned to eliminate duplicates Z: 23 22.988 1.904 0.671 0.762 0.909 0.636 CA 1.343 23 residues pruned to eliminate duplicates Z: 51 23.987 1.884 0.546 0.570 0.880 0.620 CB 1.237 51 residues pruned to eliminate duplicates Z: 27 29.085 1.938 0.750 0.782 0.962 0.615 CA 1.364 27 residues pruned to eliminate duplicates Z: 18 14.991 1.901 0.869 0.682 0.824 0.588 CB 1.052 18 residues pruned to eliminate duplicates Z: 51 31.737 1.942 0.680 0.625 0.960 0.720 CB 1.273 51 residues pruned to eliminate duplicates Z: 30 35.659 2.012 1.038 0.765 0.966 0.759 CB 1.322 30 residues pruned to eliminate duplicates Z: 51 34.322 1.955 0.668 0.648 0.980 0.780 CB 1.323 50 residues pruned to eliminate duplicates Z: 21 25.781 1.960 1.027 0.786 0.900 0.700 CA 1.254 21 residues pruned to eliminate duplicates Z: 38 29.367 1.967 0.650 0.608 0.946 0.676 CA 1.420 38 residues pruned to eliminate duplicates Z: 50 35.041 1.965 0.711 0.650 0.980 0.714 CB 1.321 50 residues pruned to eliminate duplicates Z: 20 25.277 1.993 0.738 0.724 0.947 0.684 CA 1.444 20 residues pruned to eliminate duplicates Z: 38 29.999 1.992 0.719 0.628 0.946 0.676 CB 1.349 38 residues pruned to eliminate duplicates Z: 21 30.892 2.048 0.916 0.811 1.000 0.850 CB 1.343 21 residues pruned to eliminate duplicates Z: 38 29.740 1.973 0.671 0.653 0.946 0.649 CB 1.360 38 residues pruned to eliminate duplicates Z: 38 27.982 1.974 0.647 0.599 0.919 0.568 CA 1.401 38 residues pruned to eliminate duplicates Z: 43 31.505 1.932 0.736 0.697 0.952 0.690 CB 1.272 43 residues pruned to eliminate duplicates Z: 39 28.006 1.952 0.599 0.599 0.947 0.684 CB 1.397 39 residues pruned to eliminate duplicates Z: 39 23.906 1.921 0.501 0.655 0.895 0.658 CB 1.301 39 residues pruned to eliminate duplicates Z: 19 31.248 2.060 1.105 0.809 0.944 0.778 CB 1.374 19 residues pruned to eliminate duplicates Z: 50 32.064 1.983 0.674 0.618 0.939 0.653 CB 1.314 50 residues pruned to eliminate duplicates Z: 39 28.838 1.918 0.709 0.559 0.947 0.632 CB 1.423 39 residues pruned to eliminate duplicates Z: 34 27.448 1.883 0.726 0.659 0.970 0.636 CA 1.308 46 residues pruned to eliminate duplicates Z: 52 31.411 1.974 0.665 0.604 0.922 0.647 CB 1.315 52 residues pruned to eliminate duplicates Z: 50 34.373 1.962 0.685 0.631 0.980 0.571 CB 1.340 50 residues pruned to eliminate duplicates Z: 51 28.970 1.937 0.632 0.584 0.900 0.640 CB 1.328 51 residues pruned to eliminate duplicates Z: 38 26.400 1.962 0.680 0.551 0.892 0.622 CB 1.405 38 residues pruned to eliminate duplicates Z: 41 27.383 1.877 0.741 0.544 0.925 0.525 CA 1.372 41 residues pruned to eliminate duplicates Z: 17 6.798 1.897 0.184 0.350 0.750 0.500 CB 1.187 17 residues pruned to eliminate duplicates Z: 16 12.482 2.005 0.320 0.406 0.933 0.533 CB 1.440 16 residues pruned to eliminate duplicates Z: 6 8.499 1.889 0.564 0.409 1.000 0.400 CA 1.416 6 residues pruned to eliminate duplicates Z: 18 12.728 1.892 0.263 0.418 1.000 0.529 CB 1.407 17 residues pruned to eliminate duplicates Z: 6 6.010 1.793 0.160 0.566 1.000 0.600 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 7.967 1.788 0.857 0.472 1.000 0.800 CB 1.104 429 residues left after pruning, divided into chains as follows: A: 17 B: 9 C: 28 D: 6 E: 6 F: 11 G: 13 H: 19 I: 32 J: 50 K: 8 L: 35 M: 36 N: 6 O: 153 CC for partial structure against native data = 30.49 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.446, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.749 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.760 for dens.mod. cycle 10 TimeTaking 108.6