++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:41:14 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: ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.ins Phases from ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.phi Native data from ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.hkl Listing output to ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.lst Phases output to ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.phs Poly-Ala trace output to ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 36098 Reflections read from file ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.phi 36098 Reflections read from file ./1zy9-2.3-parrot-hancs/1zy9-2.3-parrot-hancs.hkl 36098 Unique data, highest resolution = 2.340 Angstroms Anisotropic scaling: intensities multiplied by -0.000061h^2 +0.000019k^2 +0.000098l^2 +0.000000kl +0.000000hl +0.000000hk 744 Reflections with d > 2.540 and 0 in range 2.540 > d > 2.340 added Density sharpening factor set to 0.24 Fourier grid = 256 x 256 x 29 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|> = 0.679 = 0.300, Contrast = 0.772, Connect. = 0.783 for dens.mod. cycle 1 = 0.300, Contrast = 0.812, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.897, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.899, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.899, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.897, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.895, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.894, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.892, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.890, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2770 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.528 1.937 0.415 0.901 1.000 1.000 CB 1.081 B: 19 8.712 1.786 0.506 0.274 0.889 0.444 CA 1.109 C: 20 23.192 1.809 0.805 0.874 0.947 0.789 CB 1.252 D: 16 22.377 1.841 0.752 0.867 0.933 0.667 CB 1.404 E: 9 13.340 1.780 0.486 0.886 1.000 1.000 CB 1.286 F: 15 14.819 1.885 0.570 0.934 1.000 1.000 CB 0.933 7 residues pruned to eliminate duplicates G: 17 18.380 1.972 0.313 0.916 0.938 0.875 CB 1.337 16 residues pruned to eliminate duplicates H: 13 17.158 1.837 0.597 0.860 0.833 0.833 CB 1.490 I: 18 23.414 1.814 0.641 0.921 1.000 0.941 CB 1.343 18 residues pruned to eliminate duplicates J: 14 20.844 2.010 0.630 0.799 0.923 0.923 CB 1.472 K: 13 11.068 1.800 1.075 0.524 0.750 0.583 CB 1.114 L: 19 28.617 1.863 0.859 0.943 1.000 0.944 CB 1.350 20 residues pruned to eliminate duplicates M: 17 23.793 1.838 0.716 0.916 0.938 0.875 CA 1.420 16 residues pruned to eliminate duplicates N: 7 2.287 1.680 0.306 0.449 0.500 0.333 CB 0.897 O: 15 23.254 1.822 0.863 0.856 0.929 0.714 CB 1.454 13 residues pruned to eliminate duplicates P: 19 21.490 1.811 0.648 0.903 0.944 0.722 CB 1.281 19 residues pruned to eliminate duplicates Q: 12 18.139 1.900 1.017 0.924 1.000 0.545 CB 1.002 11 residues pruned to eliminate duplicates R: 13 20.018 1.885 0.727 0.905 0.833 0.667 CB 1.516 14 residues pruned to eliminate duplicates S: 17 16.561 1.689 0.810 0.823 0.938 0.688 CB 1.091 5 residues pruned to eliminate duplicates T: 18 23.750 1.789 0.659 0.918 1.000 0.941 CB 1.368 16 residues pruned to eliminate duplicates U: 41 28.292 1.825 0.961 0.548 0.875 0.525 CB 1.363 21 residues pruned to eliminate duplicates V: 15 26.150 1.806 0.958 0.861 1.000 0.571 CB 1.453 14 residues pruned to eliminate duplicates W: 14 13.884 1.973 0.276 0.696 1.000 0.692 CB 1.279 11 residues pruned to eliminate duplicates X: 16 21.483 1.842 0.616 0.891 0.933 0.667 N 1.435 16 residues pruned to eliminate duplicates Y: 40 26.738 1.840 0.852 0.535 0.923 0.513 CB 1.316 40 residues pruned to eliminate duplicates Z: 18 12.133 1.808 0.736 0.502 0.941 0.588 CB 0.995 Z: 16 22.148 1.804 0.691 0.917 1.000 0.733 CB 1.323 16 residues pruned to eliminate duplicates Z: 15 13.807 1.733 0.360 0.852 0.929 0.857 CB 1.246 15 residues pruned to eliminate duplicates Z: 12 12.249 1.776 0.755 0.435 0.909 0.545 CB 1.394 Z: 17 25.017 1.905 0.779 0.900 1.000 0.938 CB 1.318 18 residues pruned to eliminate duplicates Z: 16 23.197 1.927 1.289 0.931 0.867 0.533 CB 1.095 16 residues pruned to eliminate duplicates Z: 14 19.718 1.929 0.447 0.929 1.000 0.846 CB 1.371 14 residues pruned to eliminate duplicates Z: 17 18.430 1.738 0.842 0.813 0.938 0.625 CB 1.169 16 residues pruned to eliminate duplicates Z: 8 5.088 1.850 0.568 0.303 0.571 0.286 CB 1.445 Z: 6 2.824 1.446 0.288 0.610 0.600 0.400 CB 1.019 6 residues pruned to eliminate duplicates Z: 15 12.247 1.794 0.658 0.531 0.714 0.500 CB 1.494 6 residues pruned to eliminate duplicates Z: 17 25.466 1.873 1.031 0.865 0.938 0.688 CB 1.307 15 residues pruned to eliminate duplicates Z: 6 4.498 1.514 1.029 0.396 0.800 0.600 O 0.914 Z: 8 6.541 1.555 0.426 0.675 0.857 0.714 CA 1.107 8 residues pruned to eliminate duplicates Z: 13 17.758 1.794 0.692 0.901 1.000 0.667 CB 1.205 13 residues pruned to eliminate duplicates Z: 11 16.063 1.664 0.900 0.777 1.000 0.800 CA 1.257 11 residues pruned to eliminate duplicates Z: 6 2.967 1.604 0.903 0.494 0.600 0.400 CB 0.729 Z: 6 4.201 1.438 0.511 0.439 0.800 0.400 O 1.151 6 residues pruned to eliminate duplicates Z: 12 14.269 1.632 0.737 0.792 0.818 0.818 O 1.436 Z: 6 6.419 1.550 0.778 0.508 1.000 0.600 CA 1.033 Z: 19 24.663 1.822 0.767 0.913 0.944 0.611 CB 1.353 19 residues pruned to eliminate duplicates Z: 11 6.278 1.759 0.602 0.360 0.800 0.600 CB 1.024 Z: 11 5.268 1.701 0.549 0.350 0.700 0.400 CB 1.063 Z: 17 27.614 1.885 0.936 0.872 1.000 0.812 CB 1.379 17 residues pruned to eliminate duplicates Z: 11 2.406 1.576 -0.011 0.232 0.800 0.500 CB 0.834 Z: 12 8.987 1.867 0.888 0.366 0.727 0.364 CB 1.220 12 residues pruned to eliminate duplicates Z: 8 4.063 1.620 0.440 0.219 0.714 0.286 CB 1.283 Z: 6 4.903 1.581 1.015 0.465 0.600 0.600 N 1.189 Z: 20 25.412 1.747 0.976 0.872 0.947 0.632 N 1.300 20 residues pruned to eliminate duplicates Z: 6 2.625 1.697 0.434 0.279 0.600 0.400 CB 1.033 Z: 10 4.575 1.477 0.382 0.251 1.000 0.333 CB 0.995 Z: 11 4.483 1.637 0.436 0.558 0.700 0.600 CB 0.814 Z: 12 8.733 1.691 0.809 0.396 0.727 0.545 CA 1.321 12 residues pruned to eliminate duplicates Z: 18 26.360 1.930 0.895 0.929 1.000 0.882 CB 1.224 19 residues pruned to eliminate duplicates Z: 11 3.945 1.586 0.818 0.219 0.700 0.200 CB 0.860 Z: 10 13.014 1.582 0.964 0.845 0.889 0.778 CB 1.168 8 residues pruned to eliminate duplicates Z: 18 15.871 1.810 0.810 0.840 0.882 0.765 CB 0.994 18 residues pruned to eliminate duplicates Z: 10 3.178 1.731 0.210 0.218 0.778 0.444 CB 0.906 10 residues pruned to eliminate duplicates Z: 11 14.187 1.860 0.639 0.541 0.900 0.600 N 1.571 Z: 17 26.088 1.789 0.842 0.906 1.000 0.750 CB 1.408 17 residues pruned to eliminate duplicates Z: 9 5.162 1.769 0.092 0.190 1.000 0.375 N 1.369 11 residues pruned to eliminate duplicates Z: 14 17.499 1.948 0.687 0.900 1.000 0.769 CB 1.055 14 residues pruned to eliminate duplicates Z: 6 3.018 1.176 0.437 0.834 1.000 0.800 CB 0.599 Z: 12 7.911 1.684 0.745 0.550 0.909 0.545 CB 0.850 Z: 14 23.506 1.858 0.871 0.922 0.923 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 7 8.136 1.698 0.402 0.578 1.000 0.833 CB 1.294 Z: 18 22.791 1.890 0.995 0.917 0.941 0.765 CB 1.099 19 residues pruned to eliminate duplicates Z: 6 5.959 1.751 0.525 0.608 0.800 0.600 CB 1.127 Z: 6 3.855 1.559 0.508 0.705 1.000 0.800 CB 0.609 6 residues pruned to eliminate duplicates Z: 9 6.802 1.541 1.012 0.681 0.875 0.625 CB 0.751 Z: 19 15.192 1.757 1.057 0.530 0.833 0.500 CB 1.154 19 residues pruned to eliminate duplicates Z: 20 15.707 1.663 0.383 0.878 0.895 0.789 CB 1.271 19 residues pruned to eliminate duplicates Z: 9 4.603 1.594 0.291 0.443 0.750 0.500 CB 1.118 5 residues pruned to eliminate duplicates Z: 10 4.135 1.691 0.300 0.438 0.778 0.333 CB 0.859 9 residues pruned to eliminate duplicates Z: 17 17.262 1.919 0.448 0.811 0.875 0.750 CB 1.354 17 residues pruned to eliminate duplicates Z: 6 4.007 1.464 0.739 0.299 0.800 0.600 CB 1.102 Z: 16 25.112 1.931 0.840 0.901 1.000 0.867 CB 1.303 16 residues pruned to eliminate duplicates Z: 6 7.376 1.633 0.615 0.684 0.800 0.600 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 4.190 1.517 0.606 0.435 0.667 0.500 O 1.126 Z: 18 24.525 1.917 0.959 0.938 0.941 0.588 CB 1.170 17 residues pruned to eliminate duplicates Z: 20 22.669 1.759 0.553 0.895 1.000 0.895 CB 1.364 20 residues pruned to eliminate duplicates Z: 12 20.117 1.931 0.962 0.885 0.818 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 31 21.345 1.846 0.588 0.618 0.967 0.800 CB 1.230 35 residues pruned to eliminate duplicates Z: 11 6.487 1.741 0.325 0.496 0.900 0.700 CB 0.992 6 residues pruned to eliminate duplicates Z: 11 6.182 1.610 0.296 0.288 0.900 0.600 N 1.320 Z: 16 10.563 1.761 0.377 0.728 0.933 0.733 CB 0.981 16 residues pruned to eliminate duplicates Z: 10 7.282 1.721 0.672 0.409 0.778 0.667 CA 1.193 10 residues pruned to eliminate duplicates Z: 10 4.314 1.530 0.666 0.159 0.889 0.556 CB 0.962 Z: 15 19.789 1.834 0.694 0.903 0.929 0.571 CB 1.306 17 residues pruned to eliminate duplicates Z: 10 6.558 1.619 0.479 0.325 0.778 0.444 CA 1.423 10 residues pruned to eliminate duplicates Z: 16 23.006 1.816 0.807 0.915 1.000 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 15 22.455 1.957 0.744 0.824 1.000 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 18 13.865 1.583 0.609 0.826 0.941 0.824 CB 1.058 17 residues pruned to eliminate duplicates Z: 12 17.790 1.990 0.685 0.749 0.909 0.545 CB 1.409 12 residues pruned to eliminate duplicates Z: 24 7.111 1.611 0.512 0.312 0.739 0.217 CB 1.014 Z: 6 3.471 1.622 0.017 0.836 1.000 1.000 CB 0.704 Z: 11 6.938 1.556 0.290 0.632 0.900 0.400 N 1.073 5 residues pruned to eliminate duplicates Z: 8 12.058 1.747 0.579 0.872 1.000 0.857 CB 1.204 7 residues pruned to eliminate duplicates Z: 10 3.983 1.576 0.543 0.166 0.667 0.333 N 1.231 Z: 7 5.322 1.661 0.454 0.635 0.833 0.667 CB 0.951 Z: 13 14.357 1.436 0.782 0.868 1.000 0.833 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 8.229 1.652 0.707 0.410 0.818 0.455 CB 1.182 13 residues pruned to eliminate duplicates Z: 35 13.970 1.714 0.728 0.490 0.824 0.500 CB 0.992 36 residues pruned to eliminate duplicates Z: 14 9.771 1.766 0.608 0.313 0.923 0.231 CB 1.272 14 residues pruned to eliminate duplicates Z: 37 19.033 1.792 0.646 0.548 0.833 0.667 CB 1.232 30 residues pruned to eliminate duplicates Z: 19 16.459 1.699 0.784 0.465 1.000 0.333 CB 1.326 19 residues pruned to eliminate duplicates 6 1.940 1.176 0.601 0.596 0.800 0.600 CB 0.526 ? Z: 6 3.762 1.771 0.198 0.543 1.000 0.600 CB 0.760 Z: 9 4.336 1.609 0.475 0.229 0.750 0.375 CB 1.182 Z: 10 8.395 1.669 0.646 0.361 0.889 0.778 CB 1.331 8 residues pruned to eliminate duplicates Z: 10 15.013 1.809 0.753 0.842 1.000 0.444 CB 1.176 10 residues pruned to eliminate duplicates Z: 20 28.732 1.806 0.870 0.926 1.000 0.684 CB 1.369 20 residues pruned to eliminate duplicates Z: 6 2.188 1.636 -0.199 0.326 1.000 0.600 CB 0.904 6 residues pruned to eliminate duplicates Z: 20 20.879 1.769 0.873 0.879 0.895 0.579 CB 1.172 20 residues pruned to eliminate duplicates Z: 6 2.509 1.358 0.587 0.300 0.800 0.400 CB 0.814 Z: 7 4.736 1.344 0.330 0.759 1.000 0.833 CB 0.859 Z: 11 11.572 1.649 0.421 0.762 0.900 0.700 CB 1.374 11 residues pruned to eliminate duplicates Z: 6 7.619 1.522 0.816 0.690 1.000 0.800 CA 1.035 6 residues pruned to eliminate duplicates Z: 10 3.989 1.426 0.522 0.260 0.889 0.444 CB 0.907 Z: 6 2.652 1.747 0.945 0.834 1.000 0.600 CB 0.262 Z: 18 27.148 1.750 1.121 0.916 1.000 0.765 CB 1.253 17 residues pruned to eliminate duplicates Z: 10 2.774 1.469 0.387 0.224 0.556 0.444 CB 1.129 Z: 13 7.787 1.464 0.679 0.503 0.833 0.500 CB 1.095 13 residues pruned to eliminate duplicates Z: 8 6.654 1.581 0.591 0.440 0.857 0.714 O 1.242 13 residues pruned to eliminate duplicates Z: 14 17.763 1.808 0.620 0.819 1.000 0.385 CA 1.275 13 residues pruned to eliminate duplicates Z: 18 17.653 1.859 0.775 0.906 0.941 0.529 CB 0.981 18 residues pruned to eliminate duplicates Z: 25 13.903 1.821 0.627 0.382 0.917 0.625 CB 1.184 17 residues pruned to eliminate duplicates Z: 18 7.015 1.804 0.487 0.240 0.765 0.294 CB 1.121 21 residues pruned to eliminate duplicates Z: 12 6.363 1.637 0.759 0.340 0.545 0.364 N 1.454 13 residues pruned to eliminate duplicates Z: 16 19.542 1.748 0.615 0.891 1.000 0.933 CB 1.285 16 residues pruned to eliminate duplicates Z: 17 8.236 1.687 0.559 0.330 0.812 0.500 CB 1.161 6 1.543 1.404 0.568 0.402 0.600 0.400 CB 0.579 ? Z: 37 23.051 1.864 0.872 0.517 0.889 0.611 CB 1.218 29 residues pruned to eliminate duplicates Z: 13 11.446 1.900 0.436 0.491 0.917 0.333 CB 1.334 Z: 24 10.257 1.723 0.851 0.415 0.783 0.435 CB 0.936 18 residues pruned to eliminate duplicates Z: 6 7.944 1.511 0.520 0.773 1.000 0.600 O 1.216 Z: 7 5.563 1.617 0.824 0.289 0.833 0.333 CB 1.171 Z: 6 3.658 1.355 0.382 0.323 1.000 0.400 N 1.062 Z: 7 3.067 1.450 0.442 0.312 0.833 0.667 CB 0.885 Z: 15 11.405 1.672 0.805 0.542 0.857 0.214 CB 1.131 15 residues pruned to eliminate duplicates Z: 7 3.544 1.292 0.453 0.454 0.833 0.667 CB 0.969 Z: 16 21.497 1.939 0.845 0.869 0.933 0.667 CB 1.214 16 residues pruned to eliminate duplicates Z: 6 2.585 1.547 0.359 0.347 0.600 0.600 O 1.082 Z: 13 8.197 1.749 0.500 0.284 0.833 0.250 CA 1.380 13 residues pruned to eliminate duplicates Z: 17 7.708 1.742 0.410 0.312 0.875 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 21 8.919 1.668 0.518 0.399 0.850 0.300 CB 1.031 Z: 18 17.681 1.748 0.773 0.863 0.941 0.706 CB 1.079 18 residues pruned to eliminate duplicates Z: 19 18.714 1.828 0.971 0.561 0.833 0.667 CA 1.385 19 residues pruned to eliminate duplicates Z: 17 18.958 1.845 0.556 0.867 1.000 0.688 CA 1.208 17 residues pruned to eliminate duplicates Z: 11 12.433 1.488 1.057 0.808 1.000 0.700 CB 0.982 11 residues pruned to eliminate duplicates Z: 8 11.888 1.624 0.705 0.712 1.000 0.714 CB 1.339 21 residues pruned to eliminate duplicates Z: 14 7.612 1.510 0.556 0.477 0.846 0.385 CB 1.087 14 residues pruned to eliminate duplicates Z: 16 22.756 1.885 0.987 0.862 0.933 0.733 CA 1.234 16 residues pruned to eliminate duplicates Z: 35 20.932 1.850 0.637 0.505 0.971 0.647 CB 1.215 25 residues pruned to eliminate duplicates Z: 35 17.511 1.726 0.810 0.427 0.941 0.588 CB 1.102 32 residues pruned to eliminate duplicates Z: 11 7.908 1.733 0.855 0.882 0.700 0.500 CB 0.804 11 residues pruned to eliminate duplicates Z: 16 13.167 1.685 0.469 0.806 0.800 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 15 9.712 1.844 0.545 0.417 0.929 0.500 CB 1.070 14 residues pruned to eliminate duplicates Z: 15 17.427 1.747 0.668 0.824 0.857 0.786 CB 1.408 15 residues pruned to eliminate duplicates Z: 18 4.784 1.582 0.361 0.235 0.588 0.353 CB 1.247 17 residues pruned to eliminate duplicates Z: 13 12.737 1.626 0.894 0.653 0.833 0.583 CA 1.243 13 residues pruned to eliminate duplicates Z: 11 12.704 1.633 0.424 0.826 1.000 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 19 24.034 1.831 0.934 0.930 0.944 0.833 CB 1.184 19 residues pruned to eliminate duplicates Z: 16 12.578 1.808 0.402 0.939 1.000 1.000 CB 0.891 16 residues pruned to eliminate duplicates Z: 19 13.406 1.726 0.581 0.523 0.944 0.778 CB 1.199 21 residues pruned to eliminate duplicates Z: 18 20.106 1.799 0.492 0.885 1.000 0.824 CB 1.311 18 residues pruned to eliminate duplicates Z: 8 5.838 1.437 0.713 0.502 0.714 0.429 O 1.253 6 1.550 1.498 0.462 0.445 0.800 0.400 CB 0.419 ? Z: 13 19.793 1.892 0.656 0.859 0.917 0.917 CB 1.464 15 residues pruned to eliminate duplicates Z: 9 15.539 1.942 0.483 0.861 1.000 0.875 CA 1.402 9 residues pruned to eliminate duplicates Z: 9 8.721 1.764 0.612 0.479 1.000 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 12 4.030 1.594 0.323 0.351 0.727 0.364 CB 0.931 14 residues pruned to eliminate duplicates 8 1.895 1.173 0.799 0.220 0.714 0.429 CB 0.660 ? Z: 17 6.282 1.621 0.500 0.273 0.750 0.438 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 2.316 1.328 0.168 0.495 0.833 0.500 N 0.736 Z: 6 10.183 1.636 0.819 0.823 1.000 1.000 CB 1.157 Z: 20 28.642 1.822 1.134 0.865 1.000 0.737 CB 1.238 20 residues pruned to eliminate duplicates Z: 9 18.879 1.714 0.937 0.835 1.000 0.750 CB 1.506 9 residues pruned to eliminate duplicates Z: 26 19.415 1.881 0.789 0.569 0.920 0.680 CB 1.173 26 residues pruned to eliminate duplicates Z: 7 3.330 1.339 0.077 0.661 0.833 0.667 CB 0.975 Z: 11 9.620 1.732 0.800 0.513 0.800 0.700 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 7.069 1.717 0.473 0.783 0.833 0.667 CA 1.067 Z: 17 10.162 1.746 0.654 0.370 0.938 0.688 CB 1.079 17 residues pruned to eliminate duplicates Z: 30 16.349 1.781 0.710 0.406 0.862 0.379 CB 1.276 47 residues pruned to eliminate duplicates Z: 28 6.089 1.672 0.468 0.244 0.704 0.407 CB 0.911 22 residues pruned to eliminate duplicates Z: 6 3.252 1.405 0.064 0.854 1.000 0.800 CB 0.719 6 residues pruned to eliminate duplicates Z: 14 5.543 1.460 0.453 0.390 0.923 0.462 CB 0.882 6 residues pruned to eliminate duplicates Z: 6 6.539 1.654 0.498 0.686 0.800 0.800 CA 1.243 6 residues pruned to eliminate duplicates Z: 6 2.210 1.569 0.168 0.465 0.800 0.600 CB 0.699 7 1.847 1.446 0.356 0.227 0.500 0.333 CB 1.058 ? Z: 7 4.607 1.479 0.117 0.832 1.000 0.833 CB 0.854 Z: 6 2.612 1.640 0.278 0.376 0.600 0.400 CB 1.060 Z: 14 21.665 1.914 0.827 0.911 0.923 0.769 CB 1.319 14 residues pruned to eliminate duplicates Z: 16 21.132 1.910 0.664 0.901 1.000 0.933 CB 1.225 16 residues pruned to eliminate duplicates Z: 10 5.061 1.775 0.316 0.373 0.667 0.333 CB 1.241 10 residues pruned to eliminate duplicates Z: 20 26.717 1.756 1.082 0.903 1.000 0.737 CB 1.195 20 residues pruned to eliminate duplicates Z: 9 5.207 1.586 0.405 0.659 0.750 0.375 CB 0.951 9 residues pruned to eliminate duplicates Z: 8 2.281 1.570 0.592 0.221 0.571 0.429 CB 0.838 8 residues pruned to eliminate duplicates Z: 14 17.814 1.479 1.063 0.725 1.000 0.462 N 1.322 14 residues pruned to eliminate duplicates Z: 20 19.564 1.710 0.858 0.895 0.895 0.579 CB 1.132 20 residues pruned to eliminate duplicates Z: 12 17.097 1.780 0.831 0.826 1.000 0.273 CB 1.193 12 residues pruned to eliminate duplicates Z: 9 6.981 1.777 0.442 0.411 0.875 0.500 CB 1.208 9 residues pruned to eliminate duplicates Z: 17 20.557 1.830 0.961 0.911 0.938 0.812 CB 1.083 17 residues pruned to eliminate duplicates Z: 8 4.144 1.554 0.458 0.769 0.857 0.714 CB 0.636 Z: 13 7.509 1.485 0.742 0.343 0.833 0.333 CB 1.192 Z: 6 11.122 1.641 1.002 0.850 1.000 0.600 CA 1.122 Z: 30 20.022 1.849 0.761 0.481 0.897 0.483 CB 1.298 29 residues pruned to eliminate duplicates Z: 7 8.590 1.811 0.608 0.455 0.833 0.667 CA 1.514 7 residues pruned to eliminate duplicates Z: 20 14.014 1.724 0.580 0.535 0.895 0.316 CB 1.274 20 residues pruned to eliminate duplicates Z: 20 27.709 1.742 1.100 0.936 1.000 0.526 CB 1.210 20 residues pruned to eliminate duplicates Z: 19 20.024 1.833 0.993 0.491 0.944 0.667 CA 1.380 19 residues pruned to eliminate duplicates Z: 10 11.361 1.594 0.485 0.884 1.000 0.667 CA 1.156 10 residues pruned to eliminate duplicates Z: 16 10.698 1.780 0.976 0.473 0.800 0.467 CB 1.008 28 residues pruned to eliminate duplicates Z: 8 6.199 1.546 0.828 0.437 0.714 0.429 CA 1.240 Z: 19 23.013 1.789 0.767 0.901 0.944 0.667 CB 1.297 19 residues pruned to eliminate duplicates Z: 11 8.179 1.636 1.106 0.336 0.700 0.500 N 1.283 9 residues pruned to eliminate duplicates Z: 9 4.252 1.635 0.615 0.246 0.625 0.500 O 1.222 9 residues pruned to eliminate duplicates Z: 6 3.223 1.659 0.078 0.464 0.800 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 15 19.678 1.953 1.314 0.929 1.000 0.714 CB 0.814 15 residues pruned to eliminate duplicates Z: 8 4.203 1.417 0.501 0.299 1.000 0.429 CB 0.934 Z: 7 3.147 1.396 0.750 0.676 0.667 0.667 CB 0.671 7 residues pruned to eliminate duplicates Z: 7 5.548 1.863 0.460 0.763 0.667 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 12 4.290 1.575 0.510 0.339 0.545 0.364 CB 1.189 10 residues pruned to eliminate duplicates Z: 7 7.949 1.871 0.312 0.602 1.000 0.667 CA 1.200 7 residues pruned to eliminate duplicates Z: 9 5.373 1.635 0.179 0.370 0.875 0.375 CB 1.294 9 residues pruned to eliminate duplicates Z: 6 2.897 1.161 0.724 0.516 0.800 0.400 CB 0.796 Z: 26 12.881 1.777 0.622 0.357 0.840 0.480 CB 1.241 26 residues pruned to eliminate duplicates Z: 6 2.004 1.319 0.563 0.297 0.600 0.200 CA 0.909 Z: 6 3.889 1.576 0.271 0.739 0.800 0.600 CB 0.876 6 residues pruned to eliminate duplicates Z: 10 3.486 1.419 0.571 0.398 0.778 0.444 CB 0.747 7 residues pruned to eliminate duplicates Z: 7 5.437 1.530 0.264 0.709 0.833 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 2.230 1.247 0.271 0.407 0.833 0.667 O 0.760 Z: 11 8.300 1.657 0.779 0.468 0.900 0.700 CA 1.022 11 residues pruned to eliminate duplicates Z: 9 4.633 1.582 0.450 0.278 0.750 0.375 N 1.224 10 residues pruned to eliminate duplicates Z: 12 17.547 1.822 0.887 0.838 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 9 5.583 1.401 0.778 0.359 0.875 0.500 N 1.054 9 residues pruned to eliminate duplicates Z: 23 12.429 1.751 0.802 0.435 0.955 0.591 CB 0.942 23 residues pruned to eliminate duplicates Z: 6 3.787 1.404 0.751 0.296 0.800 0.400 O 1.081 Z: 10 5.735 1.504 0.910 0.439 0.667 0.556 O 1.063 10 residues pruned to eliminate duplicates Z: 10 10.426 1.403 0.841 0.762 1.000 0.556 N 1.067 10 residues pruned to eliminate duplicates Z: 19 9.767 1.721 0.519 0.359 0.833 0.389 CB 1.230 19 residues pruned to eliminate duplicates Z: 10 5.273 1.546 0.834 0.441 0.889 0.778 CB 0.741 Z: 6 4.842 1.418 0.234 0.763 1.000 0.800 N 0.981 8 residues pruned to eliminate duplicates Z: 7 2.076 1.309 0.222 0.333 1.000 0.667 N 0.637 Z: 7 3.048 1.484 0.043 0.504 0.833 0.833 CB 0.960 8 residues pruned to eliminate duplicates 6 1.678 1.547 -0.135 0.355 0.800 0.400 N 0.820 ? Z: 13 9.246 1.805 0.595 0.394 0.917 0.333 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 2.455 1.540 0.609 0.611 0.400 0.400 CA 0.997 6 residues pruned to eliminate duplicates Z: 8 4.895 1.587 0.410 0.454 1.000 0.429 CB 0.866 Z: 9 12.830 1.579 0.721 0.833 1.000 0.875 CA 1.253 9 residues pruned to eliminate duplicates Z: 7 2.899 1.369 0.574 0.347 1.000 0.833 CB 0.649 Z: 8 7.589 1.696 0.527 0.529 1.000 0.714 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 5.137 1.399 0.924 0.276 0.778 0.556 CB 1.054 Z: 13 6.331 1.712 0.345 0.397 0.917 0.417 CB 0.965 11 residues pruned to eliminate duplicates Z: 8 9.142 1.844 0.486 0.629 1.000 0.857 CB 1.117 9 residues pruned to eliminate duplicates Z: 14 18.730 1.874 0.685 0.799 0.923 0.769 CB 1.371 14 residues pruned to eliminate duplicates 6 1.303 1.566 0.021 0.491 0.800 0.800 CB 0.459 ? 6 1.602 1.365 0.446 0.117 0.600 0.400 C 0.980 ? Z: 10 4.992 1.355 0.737 0.714 1.000 0.667 CB 0.582 Z: 21 14.248 1.798 0.885 0.599 0.900 0.600 CB 0.950 21 residues pruned to eliminate duplicates Z: 9 3.883 1.482 0.418 0.339 0.625 0.375 N 1.246 8 residues pruned to eliminate duplicates Z: 30 15.075 1.717 0.694 0.410 0.862 0.483 CB 1.227 25 residues pruned to eliminate duplicates Z: 9 5.155 1.569 0.259 0.388 1.000 0.625 N 1.039 Z: 7 5.228 1.602 0.019 0.569 1.000 0.500 CA 1.223 Z: 14 12.342 1.877 0.447 0.535 0.846 0.538 CA 1.440 14 residues pruned to eliminate duplicates Z: 7 2.336 1.541 0.194 0.170 0.667 0.500 CA 1.160 6 residues pruned to eliminate duplicates Z: 9 3.614 1.468 0.459 0.305 0.625 0.500 CB 1.186 Z: 19 16.944 1.825 0.867 0.584 0.889 0.611 CB 1.216 19 residues pruned to eliminate duplicates Z: 10 3.484 1.456 0.580 0.180 0.889 0.444 CB 0.836 Z: 18 9.149 1.775 0.620 0.377 0.882 0.529 CB 0.997 18 residues pruned to eliminate duplicates Z: 7 11.093 1.574 0.864 0.825 1.000 1.000 CB 1.165 Z: 12 6.735 1.629 0.506 0.424 0.818 0.545 CB 1.095 Z: 18 25.678 1.927 0.966 0.932 1.000 0.588 CB 1.148 18 residues pruned to eliminate duplicates Z: 23 12.365 1.754 0.835 0.513 0.909 0.591 CB 0.889 11 residues pruned to eliminate duplicates Z: 7 3.300 1.584 1.207 0.083 0.667 0.333 CB 0.991 6 1.803 1.487 0.425 0.533 0.800 0.600 CB 0.460 ? Z: 8 2.863 1.416 0.633 0.187 0.714 0.571 N 0.954 Z: 8 7.364 1.407 0.805 0.525 0.857 0.714 C 1.248 8 residues pruned to eliminate duplicates 7 1.198 1.372 0.710 0.249 0.667 0.333 CB 0.418 ? Z: 8 2.072 1.521 -0.185 0.363 0.857 0.571 CB 0.854 Z: 8 3.903 1.589 0.156 0.212 0.857 0.571 CA 1.316 Z: 20 13.098 1.673 0.533 0.583 0.842 0.632 CA 1.284 19 residues pruned to eliminate duplicates Z: 10 5.801 1.708 0.327 0.649 1.000 0.889 CB 0.743 10 residues pruned to eliminate duplicates Z: 26 12.030 1.738 0.548 0.354 0.800 0.520 CB 1.309 34 residues pruned to eliminate duplicates Z: 8 5.151 1.643 0.383 0.625 0.857 0.857 CB 0.888 8 residues pruned to eliminate duplicates Z: 6 2.592 1.351 0.589 0.290 0.800 0.400 N 0.855 417 residues left after pruning, divided into chains as follows: A: 17 B: 8 C: 8 D: 14 E: 24 F: 19 G: 20 H: 7 I: 39 J: 25 K: 12 L: 19 M: 7 N: 12 O: 8 P: 18 Q: 9 R: 29 S: 45 T: 7 U: 70 CC for partial structure against native data = 32.36 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.836, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.863, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.883, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.890, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.897, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.899, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.901, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.901, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2575 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 581 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 25.930 2.009 1.036 0.844 0.929 0.786 CA 1.358 B: 18 35.273 2.185 0.846 0.908 0.941 0.765 CA 1.600 C: 17 29.471 1.917 0.836 0.867 1.000 0.812 CB 1.532 D: 19 27.217 2.026 0.474 0.910 1.000 0.944 CB 1.523 E: 16 31.299 2.009 1.204 0.898 1.000 0.600 CB 1.306 F: 14 35.964 2.138 0.937 0.932 1.000 1.000 CA 1.682 17 residues pruned to eliminate duplicates G: 6 10.369 1.634 0.728 0.826 1.000 0.600 CB 1.239 H: 16 38.553 2.260 0.864 0.949 1.000 0.867 CB 1.632 17 residues pruned to eliminate duplicates I: 20 28.206 1.996 0.688 0.884 1.000 0.842 CB 1.387 19 residues pruned to eliminate duplicates J: 18 24.044 2.121 0.342 0.916 1.000 0.941 CA 1.446 18 residues pruned to eliminate duplicates K: 19 24.896 1.974 0.538 0.879 1.000 0.778 CB 1.402 19 residues pruned to eliminate duplicates L: 15 28.460 2.056 0.736 0.928 1.000 0.929 CA 1.492 14 residues pruned to eliminate duplicates M: 18 34.845 2.155 0.807 0.922 1.000 0.882 CB 1.527 N: 11 8.291 1.749 0.473 0.500 0.800 0.700 CB 1.273 O: 22 17.100 2.010 0.689 0.469 0.952 0.429 CB 1.192 P: 14 35.419 2.057 1.082 0.930 1.000 0.692 CB 1.604 14 residues pruned to eliminate duplicates Q: 15 21.973 2.008 0.636 0.888 1.000 0.857 CA 1.288 R: 16 27.417 2.001 0.589 0.914 1.000 0.733 CA 1.574 16 residues pruned to eliminate duplicates S: 14 30.935 2.093 0.785 0.919 1.000 0.769 CB 1.619 14 residues pruned to eliminate duplicates T: 13 11.339 1.663 0.710 0.623 0.833 0.583 CA 1.230 U: 36 34.995 2.098 0.511 0.681 0.943 0.829 CB 1.677 16 residues pruned to eliminate duplicates V: 18 35.345 2.191 0.755 0.925 1.000 0.824 CB 1.565 18 residues pruned to eliminate duplicates W: 18 30.265 2.164 0.694 0.846 1.000 0.824 CB 1.487 18 residues pruned to eliminate duplicates X: 16 27.718 2.138 0.814 0.859 1.000 0.733 CA 1.358 15 residues pruned to eliminate duplicates Y: 53 31.648 1.976 0.579 0.554 0.904 0.654 CB 1.476 53 residues pruned to eliminate duplicates Z: 9 11.351 1.701 0.717 0.844 0.750 0.750 CB 1.363 10 residues pruned to eliminate duplicates Z: 14 9.150 1.824 0.527 0.400 0.923 0.769 CB 1.096 Z: 19 29.133 2.046 0.859 0.895 0.944 0.778 CB 1.370 19 residues pruned to eliminate duplicates Z: 19 27.637 2.054 0.512 0.922 1.000 0.944 CA 1.475 18 residues pruned to eliminate duplicates Z: 19 30.600 2.042 0.676 0.921 1.000 1.000 CB 1.484 19 residues pruned to eliminate duplicates Z: 14 17.081 1.836 0.461 0.867 0.923 0.846 CA 1.399 Z: 8 9.802 1.822 0.308 0.764 1.000 0.857 CB 1.230 Z: 17 13.374 1.848 0.824 0.469 0.812 0.688 CB 1.260 14 residues pruned to eliminate duplicates Z: 17 25.883 1.974 1.026 0.864 0.875 0.750 CA 1.356 18 residues pruned to eliminate duplicates Z: 8 12.985 1.913 1.039 0.567 0.857 0.714 CB 1.376 9 residues pruned to eliminate duplicates Z: 10 12.671 1.856 0.839 0.618 0.778 0.667 CB 1.422 Z: 16 24.191 2.032 0.679 0.907 1.000 0.867 CB 1.301 16 residues pruned to eliminate duplicates Z: 20 25.622 1.944 0.635 0.867 0.947 0.789 CB 1.428 20 residues pruned to eliminate duplicates Z: 19 20.320 2.023 0.267 0.911 1.000 0.889 CA 1.324 19 residues pruned to eliminate duplicates Z: 16 28.338 1.946 0.867 0.928 1.000 0.933 CB 1.410 16 residues pruned to eliminate duplicates Z: 19 31.124 2.042 0.878 0.911 0.944 0.833 CB 1.435 19 residues pruned to eliminate duplicates Z: 17 39.424 2.208 0.858 0.925 1.000 0.875 CB 1.685 17 residues pruned to eliminate duplicates Z: 20 29.275 2.001 0.565 0.897 1.000 0.842 CA 1.536 19 residues pruned to eliminate duplicates Z: 18 31.349 2.116 0.753 0.934 1.000 1.000 CA 1.429 18 residues pruned to eliminate duplicates Z: 25 21.246 1.933 0.653 0.470 0.917 0.625 CB 1.526 12 residues pruned to eliminate duplicates Z: 18 25.938 2.164 0.470 0.840 0.941 0.882 CB 1.568 18 residues pruned to eliminate duplicates Z: 19 28.878 2.044 0.679 0.927 1.000 0.944 CB 1.391 19 residues pruned to eliminate duplicates Z: 9 11.245 1.530 0.879 0.779 1.000 0.875 CA 1.081 9 residues pruned to eliminate duplicates Z: 17 40.414 2.217 1.236 0.924 1.000 0.750 CB 1.431 17 residues pruned to eliminate duplicates Z: 14 19.182 1.817 0.583 0.791 1.000 0.769 CA 1.432 14 residues pruned to eliminate duplicates Z: 40 28.180 2.034 0.536 0.563 0.974 0.718 CB 1.393 16 residues pruned to eliminate duplicates Z: 40 38.187 2.057 0.842 0.638 0.949 0.667 CA 1.496 21 residues pruned to eliminate duplicates Z: 16 27.148 1.908 0.941 0.904 0.933 0.867 CB 1.444 15 residues pruned to eliminate duplicates Z: 9 9.395 1.793 1.109 0.501 0.875 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 11 6.531 1.996 0.307 0.470 1.000 0.700 CB 0.816 6 residues pruned to eliminate duplicates Z: 16 20.766 2.060 0.404 0.891 0.933 0.800 CA 1.428 16 residues pruned to eliminate duplicates Z: 19 24.305 1.957 0.396 0.887 1.000 0.889 CB 1.512 19 residues pruned to eliminate duplicates Z: 12 7.423 1.872 0.683 0.400 0.727 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 54 35.063 2.045 0.591 0.596 0.943 0.698 CB 1.432 48 residues pruned to eliminate duplicates Z: 15 30.192 2.082 0.816 0.935 1.000 0.786 CB 1.487 15 residues pruned to eliminate duplicates Z: 17 37.480 2.110 1.128 0.937 1.000 0.938 CB 1.452 17 residues pruned to eliminate duplicates Z: 24 22.005 1.935 0.735 0.431 0.957 0.652 CB 1.535 26 residues pruned to eliminate duplicates Z: 10 13.094 1.941 0.585 0.696 0.889 0.667 CB 1.334 Z: 16 26.165 1.947 0.778 0.884 1.000 0.733 CA 1.410 15 residues pruned to eliminate duplicates Z: 22 17.249 2.115 0.512 0.405 0.952 0.714 CB 1.366 9 residues pruned to eliminate duplicates Z: 40 28.955 2.046 0.844 0.519 0.846 0.615 CB 1.425 42 residues pruned to eliminate duplicates Z: 6 4.193 1.859 0.998 0.543 0.600 0.600 CB 0.807 6 residues pruned to eliminate duplicates Z: 19 32.295 2.093 0.738 0.902 1.000 0.833 CB 1.492 19 residues pruned to eliminate duplicates Z: 54 33.804 2.027 0.589 0.511 0.925 0.698 CB 1.542 54 residues pruned to eliminate duplicates Z: 15 34.976 2.151 0.959 0.934 1.000 0.929 CB 1.547 15 residues pruned to eliminate duplicates Z: 16 23.370 1.898 0.717 0.883 1.000 0.667 CA 1.339 16 residues pruned to eliminate duplicates Z: 14 20.076 1.816 0.658 0.875 1.000 0.846 CB 1.345 14 residues pruned to eliminate duplicates Z: 18 29.614 2.152 0.497 0.894 1.000 0.824 CB 1.600 18 residues pruned to eliminate duplicates Z: 7 14.701 1.991 0.621 0.633 1.000 0.667 O 1.642 10 residues pruned to eliminate duplicates Z: 16 22.046 2.025 0.842 0.816 0.867 0.800 CA 1.338 16 residues pruned to eliminate duplicates Z: 18 38.885 2.147 1.232 0.929 1.000 0.882 CB 1.377 18 residues pruned to eliminate duplicates Z: 9 12.284 1.697 0.898 0.708 0.875 0.750 CA 1.276 9 residues pruned to eliminate duplicates Z: 18 18.014 2.053 0.465 0.822 0.941 0.824 CA 1.167 18 residues pruned to eliminate duplicates Z: 7 9.104 1.807 0.280 0.648 1.000 1.000 CB 1.400 Z: 19 28.330 2.004 0.708 0.883 0.944 0.778 CB 1.494 19 residues pruned to eliminate duplicates Z: 15 18.995 1.980 0.620 0.838 1.000 1.000 CA 1.183 14 residues pruned to eliminate duplicates Z: 13 21.824 1.920 0.632 0.874 1.000 0.667 CB 1.463 14 residues pruned to eliminate duplicates Z: 7 8.599 1.669 0.685 0.584 0.833 0.500 CB 1.382 Z: 18 20.023 1.816 0.610 0.864 0.941 0.588 CB 1.293 18 residues pruned to eliminate duplicates Z: 19 34.770 2.095 0.857 0.904 1.000 0.889 CB 1.500 19 residues pruned to eliminate duplicates Z: 20 39.504 2.049 1.035 0.929 1.000 0.895 CB 1.521 20 residues pruned to eliminate duplicates Z: 20 31.585 2.033 0.910 0.856 0.947 0.579 CA 1.453 20 residues pruned to eliminate duplicates Z: 15 32.518 2.076 0.860 0.917 1.000 0.857 CB 1.588 15 residues pruned to eliminate duplicates Z: 36 26.587 2.019 0.660 0.575 0.943 0.571 CB 1.322 36 residues pruned to eliminate duplicates Z: 19 37.480 2.060 1.211 0.930 1.000 0.611 CB 1.357 19 residues pruned to eliminate duplicates Z: 9 4.783 1.876 0.811 0.355 0.875 0.375 CB 0.665 Z: 17 24.604 2.039 0.764 0.859 0.938 0.812 CA 1.342 17 residues pruned to eliminate duplicates Z: 17 12.455 1.715 0.714 0.442 0.938 0.500 CA 1.200 Z: 55 31.181 1.975 0.625 0.544 0.926 0.685 CB 1.368 55 residues pruned to eliminate duplicates Z: 13 6.834 1.848 0.592 0.237 0.750 0.500 CB 1.213 13 residues pruned to eliminate duplicates Z: 16 22.564 2.052 0.353 0.884 1.000 1.000 CB 1.517 16 residues pruned to eliminate duplicates Z: 8 3.643 1.407 0.605 0.445 0.714 0.286 CB 0.903 Z: 8 19.566 1.850 0.942 0.872 1.000 1.000 CA 1.500 8 residues pruned to eliminate duplicates Z: 31 14.867 1.846 0.680 0.339 0.833 0.567 CB 1.252 25 residues pruned to eliminate duplicates Z: 39 18.481 1.943 0.394 0.387 0.921 0.500 CB 1.355 39 residues pruned to eliminate duplicates Z: 51 39.756 2.052 0.891 0.592 0.920 0.600 CB 1.442 53 residues pruned to eliminate duplicates Z: 28 16.302 2.001 0.531 0.536 0.778 0.556 CB 1.271 18 residues pruned to eliminate duplicates Z: 19 20.380 2.098 0.639 0.642 0.833 0.500 CB 1.468 19 residues pruned to eliminate duplicates Z: 19 26.036 2.030 0.487 0.908 1.000 0.833 CB 1.444 19 residues pruned to eliminate duplicates Z: 25 21.742 2.059 0.643 0.417 1.000 0.667 CB 1.431 30 residues pruned to eliminate duplicates Z: 16 25.406 1.894 0.895 0.821 0.933 0.867 CA 1.482 17 residues pruned to eliminate duplicates Z: 6 6.015 1.806 1.195 0.462 0.800 0.600 CB 0.882 Z: 12 4.837 1.571 0.612 0.228 0.636 0.545 CA 1.244 Z: 6 3.910 1.759 0.147 0.469 1.000 0.600 CB 0.894 Z: 44 31.938 1.977 0.645 0.593 0.953 0.721 CA 1.437 44 residues pruned to eliminate duplicates Z: 14 14.327 2.064 0.534 0.506 0.923 0.462 CB 1.351 14 residues pruned to eliminate duplicates Z: 20 23.463 1.856 0.489 0.902 1.000 0.895 CA 1.390 19 residues pruned to eliminate duplicates Z: 14 16.050 2.123 0.436 0.513 0.923 0.615 CB 1.562 14 residues pruned to eliminate duplicates Z: 6 10.473 1.811 1.030 0.661 1.000 0.800 CB 1.097 Z: 19 24.888 1.994 0.558 0.884 1.000 0.722 CA 1.365 19 residues pruned to eliminate duplicates Z: 14 13.840 1.982 0.692 0.397 0.923 0.692 CB 1.383 14 residues pruned to eliminate duplicates Z: 11 8.257 1.769 0.632 0.401 0.900 0.200 CB 1.115 8 residues pruned to eliminate duplicates Z: 20 36.831 2.033 1.013 0.917 1.000 0.632 CB 1.458 20 residues pruned to eliminate duplicates Z: 19 36.247 2.084 0.993 0.902 1.000 0.778 CB 1.467 19 residues pruned to eliminate duplicates Z: 14 9.942 1.775 0.559 0.501 0.769 0.692 CB 1.293 Z: 9 4.725 1.764 0.289 0.385 0.625 0.500 N 1.328 Z: 25 17.900 2.002 0.621 0.448 0.958 0.708 CB 1.239 25 residues pruned to eliminate duplicates Z: 17 20.420 1.865 0.610 0.856 1.000 0.875 CA 1.254 17 residues pruned to eliminate duplicates Z: 26 15.655 1.783 0.705 0.590 0.800 0.680 CB 1.181 15 residues pruned to eliminate duplicates Z: 15 19.925 1.922 0.810 0.800 0.786 0.500 CA 1.499 15 residues pruned to eliminate duplicates Z: 10 7.845 1.639 0.788 0.431 0.778 0.444 CB 1.233 Z: 20 6.898 1.695 0.373 0.269 0.842 0.474 CB 1.051 20 residues pruned to eliminate duplicates Z: 19 10.382 1.766 0.114 0.549 0.944 0.667 CB 1.255 19 residues pruned to eliminate duplicates Z: 16 25.483 1.952 0.831 0.854 1.000 0.733 CA 1.360 15 residues pruned to eliminate duplicates Z: 14 10.466 1.627 0.690 0.598 0.846 0.692 CB 1.137 11 residues pruned to eliminate duplicates Z: 23 14.469 1.985 0.365 0.495 0.909 0.636 CB 1.259 23 residues pruned to eliminate duplicates Z: 15 17.801 1.744 0.716 0.886 0.929 0.857 CA 1.235 15 residues pruned to eliminate duplicates Z: 19 26.588 1.968 0.550 0.907 1.000 0.778 CB 1.460 19 residues pruned to eliminate duplicates Z: 9 4.770 1.505 0.365 0.546 0.875 0.500 CB 0.897 Z: 28 18.299 2.002 0.614 0.362 0.963 0.593 CB 1.313 28 residues pruned to eliminate duplicates Z: 9 20.053 2.118 0.594 0.884 1.000 0.875 CB 1.517 9 residues pruned to eliminate duplicates Z: 20 31.534 2.001 0.922 0.902 1.000 0.842 CB 1.342 20 residues pruned to eliminate duplicates Z: 8 6.266 1.719 0.536 0.637 0.857 0.429 CB 0.921 8 residues pruned to eliminate duplicates Z: 23 15.510 2.120 0.427 0.365 0.955 0.727 CB 1.324 23 residues pruned to eliminate duplicates Z: 11 5.382 1.706 0.554 0.318 0.700 0.400 CB 1.120 11 residues pruned to eliminate duplicates Z: 16 26.473 2.170 0.598 0.916 1.000 0.933 CA 1.392 16 residues pruned to eliminate duplicates Z: 7 9.571 1.979 0.302 0.693 1.000 1.000 CA 1.271 7 residues pruned to eliminate duplicates Z: 70 36.431 2.033 0.575 0.540 0.928 0.710 CB 1.420 70 residues pruned to eliminate duplicates Z: 10 16.540 1.746 0.865 0.841 0.889 0.556 N 1.421 9 residues pruned to eliminate duplicates Z: 10 11.423 1.851 0.397 0.680 0.889 0.556 N 1.404 10 residues pruned to eliminate duplicates Z: 16 17.957 1.839 0.848 0.520 0.933 0.533 CB 1.433 17 residues pruned to eliminate duplicates Z: 22 22.028 1.931 0.756 0.511 0.905 0.714 CA 1.550 22 residues pruned to eliminate duplicates 7 1.938 1.525 0.104 0.291 0.500 0.333 CA 1.189 ? Z: 19 25.402 1.890 0.752 0.775 1.000 0.833 CA 1.418 17 residues pruned to eliminate duplicates Z: 15 10.329 1.849 0.826 0.424 0.857 0.500 CB 1.032 Z: 7 5.166 1.710 0.311 0.597 0.833 0.833 CB 1.030 7 residues pruned to eliminate duplicates Z: 11 11.276 1.797 0.342 0.612 0.900 0.500 CB 1.477 11 residues pruned to eliminate duplicates Z: 49 21.017 1.973 0.465 0.437 0.938 0.646 CB 1.194 47 residues pruned to eliminate duplicates Z: 17 23.221 1.901 0.785 0.891 0.938 0.812 CA 1.312 17 residues pruned to eliminate duplicates Z: 25 14.768 2.055 0.570 0.365 0.833 0.667 CB 1.296 25 residues pruned to eliminate duplicates Z: 14 27.742 1.988 1.036 0.858 1.000 0.538 CA 1.399 14 residues pruned to eliminate duplicates Z: 14 15.403 1.753 0.578 0.819 1.000 0.769 CA 1.171 14 residues pruned to eliminate duplicates Z: 8 4.206 1.660 0.184 0.291 0.857 0.714 O 1.193 Z: 14 19.422 1.815 0.673 0.886 1.000 0.769 CB 1.280 14 residues pruned to eliminate duplicates Z: 8 4.588 1.945 0.015 0.213 0.857 0.714 CB 1.438 Z: 20 27.881 1.934 1.006 0.905 0.947 0.526 CB 1.239 20 residues pruned to eliminate duplicates Z: 35 16.918 1.989 0.625 0.433 0.882 0.529 CB 1.090 32 residues pruned to eliminate duplicates Z: 6 2.782 1.623 0.489 0.292 0.600 0.400 CB 1.083 Z: 23 22.028 2.152 0.696 0.363 1.000 0.682 CB 1.492 23 residues pruned to eliminate duplicates Z: 13 16.119 1.806 0.384 0.855 1.000 0.833 CA 1.373 13 residues pruned to eliminate duplicates Z: 20 9.327 1.835 0.309 0.312 0.895 0.368 CB 1.226 20 residues pruned to eliminate duplicates Z: 28 10.761 1.649 0.414 0.538 0.778 0.444 CB 1.100 18 residues pruned to eliminate duplicates Z: 10 4.801 1.682 0.307 0.283 0.778 0.556 CB 1.196 8 residues pruned to eliminate duplicates Z: 18 9.638 1.880 0.444 0.345 0.824 0.529 CB 1.238 18 residues pruned to eliminate duplicates Z: 8 4.059 1.673 0.289 0.325 0.857 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 13 7.910 1.722 0.453 0.502 0.833 0.500 CB 1.093 13 residues pruned to eliminate duplicates Z: 10 8.590 1.738 0.678 0.294 0.889 0.333 CB 1.391 Z: 6 4.870 1.529 0.484 0.594 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates 6 0.669 1.265 0.203 0.336 0.400 0.400 CB 0.588 ? Z: 21 11.551 1.677 0.428 0.497 0.900 0.550 CB 1.201 21 residues pruned to eliminate duplicates Z: 15 15.638 1.909 0.606 0.579 1.000 0.571 CB 1.263 15 residues pruned to eliminate duplicates Z: 16 24.529 1.948 0.765 0.877 0.933 0.733 CB 1.433 16 residues pruned to eliminate duplicates Z: 12 7.701 1.670 0.540 0.605 1.000 0.727 CB 0.817 Z: 11 5.481 1.873 0.140 0.373 0.800 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 7 2.953 1.583 0.634 0.249 0.833 0.667 CA 0.748 Z: 7 2.725 1.304 0.213 0.415 1.000 0.500 CB 0.769 Z: 13 21.442 1.881 0.825 0.866 0.917 0.667 CA 1.440 12 residues pruned to eliminate duplicates Z: 23 19.795 1.823 0.529 0.688 0.955 0.682 CA 1.335 25 residues pruned to eliminate duplicates Z: 31 21.539 1.994 0.632 0.457 0.933 0.667 CB 1.352 31 residues pruned to eliminate duplicates Z: 52 28.208 1.992 0.436 0.462 1.000 0.686 CB 1.435 52 residues pruned to eliminate duplicates Z: 17 23.138 2.065 0.726 0.806 0.938 0.625 CA 1.326 17 residues pruned to eliminate duplicates Z: 8 3.050 1.518 1.001 0.389 0.571 0.286 N 0.747 Z: 25 27.613 1.951 0.933 0.611 0.958 0.708 CA 1.404 16 residues pruned to eliminate duplicates Z: 19 35.863 2.108 0.918 0.926 1.000 0.778 CB 1.466 19 residues pruned to eliminate duplicates Z: 8 5.334 1.908 0.411 0.200 0.714 0.571 CB 1.498 7 residues pruned to eliminate duplicates Z: 32 32.128 2.031 0.957 0.618 0.935 0.645 CB 1.388 33 residues pruned to eliminate duplicates Z: 24 21.467 1.885 0.834 0.417 0.957 0.478 CB 1.477 22 residues pruned to eliminate duplicates Z: 9 11.187 1.838 0.432 0.654 1.000 1.000 CB 1.303 10 residues pruned to eliminate duplicates Z: 42 24.800 1.985 0.572 0.464 0.927 0.610 CB 1.390 42 residues pruned to eliminate duplicates Z: 7 15.136 1.949 1.205 0.728 1.000 1.000 CB 1.171 Z: 21 24.024 1.867 0.924 0.897 0.900 0.650 CB 1.189 21 residues pruned to eliminate duplicates Z: 17 6.850 1.699 0.555 0.388 0.875 0.312 CB 0.834 15 residues pruned to eliminate duplicates Z: 68 37.961 2.071 0.608 0.527 0.970 0.582 CB 1.398 68 residues pruned to eliminate duplicates Z: 17 20.062 2.031 0.424 0.880 1.000 0.938 CA 1.257 17 residues pruned to eliminate duplicates Z: 7 8.611 1.802 0.150 0.851 1.000 0.833 CA 1.256 7 residues pruned to eliminate duplicates Z: 6 7.496 1.470 0.686 0.767 1.000 0.800 CA 1.068 Z: 16 19.264 1.888 0.807 0.888 0.933 0.800 CA 1.125 16 residues pruned to eliminate duplicates Z: 6 2.975 1.610 0.420 0.407 0.800 0.600 CB 0.802 Z: 17 39.678 2.133 1.105 0.928 1.000 0.938 CA 1.547 17 residues pruned to eliminate duplicates Z: 17 11.679 1.737 0.261 0.595 0.938 0.562 CB 1.298 16 residues pruned to eliminate duplicates Z: 23 20.247 2.043 0.598 0.470 0.909 0.682 CB 1.499 23 residues pruned to eliminate duplicates Z: 25 13.009 1.867 0.638 0.316 0.833 0.333 CB 1.277 26 residues pruned to eliminate duplicates Z: 36 20.913 1.879 0.725 0.513 0.743 0.514 CA 1.449 29 residues pruned to eliminate duplicates Z: 6 3.154 1.641 0.140 0.436 0.800 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 18 20.832 1.831 0.783 0.852 0.941 0.824 CB 1.216 18 residues pruned to eliminate duplicates Z: 11 4.620 1.527 0.786 0.285 0.700 0.500 CB 0.974 Z: 14 35.313 2.111 1.064 0.948 1.000 0.846 CB 1.553 14 residues pruned to eliminate duplicates Z: 14 24.651 2.085 0.495 0.941 1.000 0.846 CB 1.521 14 residues pruned to eliminate duplicates Z: 69 39.369 2.075 0.639 0.539 0.941 0.706 CB 1.436 69 residues pruned to eliminate duplicates Z: 16 24.649 1.992 0.523 0.923 1.000 0.933 CA 1.474 16 residues pruned to eliminate duplicates Z: 11 23.271 1.933 0.791 0.919 1.000 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 10 3.130 1.384 0.759 0.404 0.556 0.444 CB 0.853 10 residues pruned to eliminate duplicates Z: 10 9.536 1.720 0.955 0.523 0.778 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 7 7.653 1.796 0.361 0.648 1.000 0.833 CB 1.113 Z: 19 15.300 2.080 0.629 0.498 0.889 0.722 CB 1.199 19 residues pruned to eliminate duplicates Z: 10 15.456 1.861 1.105 0.460 1.000 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 7 6.361 1.441 0.222 0.641 1.000 0.667 CA 1.292 Z: 11 5.785 1.706 0.367 0.346 0.800 0.500 CB 1.159 Z: 6 3.124 1.501 0.230 0.695 1.000 0.800 CB 0.633 6 residues pruned to eliminate duplicates Z: 43 30.624 2.022 0.543 0.516 0.976 0.714 CB 1.528 43 residues pruned to eliminate duplicates Z: 6 3.779 1.777 0.048 0.296 0.800 0.600 O 1.424 6 residues pruned to eliminate duplicates Z: 19 32.848 2.064 0.829 0.910 1.000 0.778 CA 1.455 19 residues pruned to eliminate duplicates Z: 19 16.868 2.105 0.479 0.448 1.000 0.778 CB 1.347 19 residues pruned to eliminate duplicates Z: 20 26.822 1.972 0.743 0.934 0.947 0.947 CB 1.317 20 residues pruned to eliminate duplicates Z: 31 17.364 1.912 0.628 0.359 0.867 0.367 CB 1.368 22 residues pruned to eliminate duplicates Z: 14 14.481 1.789 0.409 0.877 0.923 0.846 CA 1.253 14 residues pruned to eliminate duplicates Z: 14 19.869 2.073 0.246 0.911 0.923 0.923 CA 1.638 14 residues pruned to eliminate duplicates Z: 15 25.654 2.241 0.728 0.814 0.929 0.857 CA 1.451 29 residues pruned to eliminate duplicates Z: 6 3.747 1.242 0.629 0.581 0.800 0.400 N 0.957 Z: 11 4.450 1.768 0.544 0.433 0.800 0.500 CB 0.691 23 residues pruned to eliminate duplicates Z: 20 26.302 1.961 0.696 0.897 1.000 0.737 CB 1.298 20 residues pruned to eliminate duplicates Z: 11 5.205 1.794 0.892 0.397 0.800 0.600 CB 0.676 11 residues pruned to eliminate duplicates Z: 7 4.081 1.457 0.357 0.781 1.000 0.833 CB 0.657 Z: 14 9.538 1.827 0.493 0.350 0.923 0.385 CB 1.236 13 residues pruned to eliminate duplicates Z: 7 5.274 1.547 0.794 0.453 0.833 0.500 N 0.977 Z: 14 14.959 1.918 1.071 0.477 0.846 0.308 CB 1.263 14 residues pruned to eliminate duplicates Z: 6 3.436 1.142 0.535 0.744 0.800 0.600 C 0.881 Z: 20 6.743 1.601 0.672 0.270 0.684 0.421 CB 1.096 Z: 6 3.289 1.490 0.153 0.341 1.000 0.400 CA 1.017 Z: 10 3.163 1.432 0.284 0.271 0.778 0.556 CB 0.956 17 residues pruned to eliminate duplicates Z: 14 16.500 1.779 0.525 0.844 0.923 0.769 CA 1.360 14 residues pruned to eliminate duplicates Z: 73 35.638 1.999 0.573 0.517 0.931 0.625 CB 1.412 73 residues pruned to eliminate duplicates Z: 10 10.105 1.787 0.664 0.545 1.000 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 7 4.408 1.520 0.488 0.544 0.667 0.667 CA 1.143 7 residues pruned to eliminate duplicates Z: 16 20.657 2.103 0.511 0.858 0.933 0.800 CA 1.325 16 residues pruned to eliminate duplicates Z: 38 15.440 1.805 0.627 0.380 0.865 0.514 CB 1.136 31 residues pruned to eliminate duplicates Z: 10 8.072 1.729 0.839 0.462 0.778 0.556 CB 1.131 Z: 6 5.856 1.346 0.777 0.872 1.000 1.000 N 0.798 6 residues pruned to eliminate duplicates Z: 20 21.514 2.025 0.868 0.498 0.947 0.474 CB 1.380 20 residues pruned to eliminate duplicates Z: 7 3.060 1.540 -0.148 0.392 0.833 0.500 CB 1.281 Z: 14 21.239 1.833 0.651 0.880 1.000 0.923 CA 1.410 14 residues pruned to eliminate duplicates Z: 27 10.357 1.957 0.309 0.297 0.885 0.538 CB 1.124 27 residues pruned to eliminate duplicates Z: 8 4.938 1.715 0.084 0.350 0.857 0.571 CA 1.379 8 residues pruned to eliminate duplicates Z: 8 5.871 1.434 0.304 0.832 1.000 0.857 CB 0.892 Z: 11 10.107 1.963 0.586 0.444 0.900 0.800 CA 1.209 11 residues pruned to eliminate duplicates Z: 19 26.813 2.054 0.540 0.928 1.000 0.944 CB 1.399 19 residues pruned to eliminate duplicates Z: 20 36.969 2.072 0.959 0.934 1.000 0.789 CB 1.457 20 residues pruned to eliminate duplicates Z: 8 5.512 1.765 0.728 0.345 0.857 0.571 CB 0.943 8 residues pruned to eliminate duplicates Z: 13 19.411 1.933 0.510 0.868 1.000 0.833 CA 1.404 13 residues pruned to eliminate duplicates Z: 10 13.179 1.750 0.823 0.649 0.889 0.667 CA 1.348 9 residues pruned to eliminate duplicates Z: 8 4.722 1.643 0.316 0.788 0.714 0.714 CB 0.898 8 residues pruned to eliminate duplicates Z: 10 4.062 1.788 0.381 0.224 0.778 0.556 CB 0.974 Z: 26 13.168 2.004 0.409 0.369 0.920 0.640 CB 1.166 26 residues pruned to eliminate duplicates Z: 8 5.210 1.657 0.157 0.460 0.857 0.571 O 1.248 8 residues pruned to eliminate duplicates Z: 6 3.220 1.674 0.829 0.491 0.600 0.400 CA 0.791 Z: 7 3.295 1.267 0.522 0.494 0.833 0.667 CB 0.842 Z: 11 18.002 2.183 0.237 0.900 1.000 0.900 CB 1.506 11 residues pruned to eliminate duplicates Z: 8 6.156 1.601 0.169 0.613 0.857 0.714 O 1.303 8 residues pruned to eliminate duplicates Z: 6 5.566 1.598 0.327 0.639 1.000 0.600 N 1.030 Z: 7 6.054 1.683 0.867 0.551 0.833 0.667 CB 0.898 6 1.322 1.501 -0.054 0.304 0.600 0.400 CA 0.864 ? Z: 14 11.032 1.581 0.409 0.617 1.000 0.769 CB 1.229 14 residues pruned to eliminate duplicates Z: 16 31.247 2.126 1.286 0.887 1.000 0.467 CB 1.197 16 residues pruned to eliminate duplicates Z: 16 3.474 1.506 0.276 0.318 0.667 0.333 CB 0.855 Z: 53 37.786 1.954 0.865 0.621 0.923 0.654 CB 1.390 54 residues pruned to eliminate duplicates Z: 7 4.044 1.462 0.688 0.361 0.833 0.500 N 0.932 Z: 36 17.727 1.866 0.336 0.559 0.886 0.686 CB 1.282 22 residues pruned to eliminate duplicates Z: 8 6.443 1.433 0.715 0.674 0.857 0.571 CB 0.985 Z: 6 6.826 1.922 0.481 0.464 0.800 0.200 CB 1.390 6 residues pruned to eliminate duplicates Z: 19 31.781 2.059 0.894 0.913 1.000 0.944 CB 1.360 34 residues pruned to eliminate duplicates Z: 37 25.338 2.031 0.494 0.591 0.889 0.750 CB 1.436 37 residues pruned to eliminate duplicates Z: 15 21.471 1.980 0.648 0.892 1.000 0.857 CA 1.263 15 residues pruned to eliminate duplicates Z: 6 3.750 1.325 0.622 0.445 1.000 0.400 CB 0.826 Z: 16 25.508 1.930 0.836 0.909 1.000 0.600 CA 1.320 16 residues pruned to eliminate duplicates Z: 8 7.246 1.635 0.835 0.587 0.714 0.714 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 2.007 1.359 -0.052 0.425 1.000 0.800 CA 0.753 Z: 26 17.917 2.073 0.551 0.573 0.760 0.640 CB 1.367 18 residues pruned to eliminate duplicates Z: 29 33.328 2.060 0.854 0.721 0.893 0.750 CB 1.514 29 residues pruned to eliminate duplicates Z: 7 2.992 1.377 0.294 0.285 0.833 0.500 N 1.048 Z: 25 12.354 1.790 0.974 0.415 0.833 0.375 CB 0.936 20 residues pruned to eliminate duplicates 6 0.276 1.210 0.311 0.506 0.800 0.400 CB 0.097 ? Z: 13 12.619 1.796 0.301 0.768 1.000 0.833 CB 1.230 13 residues pruned to eliminate duplicates Z: 9 2.431 1.495 0.545 0.283 0.500 0.250 CB 0.951 Z: 16 23.258 1.845 0.761 0.899 1.000 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 17 26.553 2.024 0.807 0.928 1.000 0.938 CA 1.271 17 residues pruned to eliminate duplicates Z: 20 18.317 2.055 0.610 0.520 0.947 0.737 CB 1.315 20 residues pruned to eliminate duplicates Z: 11 3.144 1.499 0.490 0.260 0.700 0.200 CB 0.837 11 residues pruned to eliminate duplicates Z: 8 2.693 1.447 0.214 0.420 0.714 0.429 N 0.882 6 residues pruned to eliminate duplicates 6 0.720 1.359 0.204 0.291 0.600 0.400 CB 0.414 ? Z: 6 5.267 1.546 0.990 0.528 0.800 0.800 CB 0.932 Z: 8 6.015 1.685 0.755 0.461 0.714 0.714 CB 1.121 3 residues pruned to eliminate duplicates Z: 9 8.600 1.794 0.610 0.583 1.000 0.750 CB 0.972 9 residues pruned to eliminate duplicates Z: 7 8.326 1.341 1.150 0.782 1.000 0.500 O 0.920 Z: 8 5.519 1.482 0.575 0.570 0.857 0.571 N 0.974 8 residues pruned to eliminate duplicates Z: 7 2.220 1.287 0.389 0.414 0.833 0.500 CB 0.665 Z: 8 2.439 1.493 0.308 0.313 0.571 0.429 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 2.789 1.485 0.292 0.516 0.600 0.400 CB 1.066 Z: 16 18.799 1.925 0.346 0.892 1.000 0.867 CA 1.345 16 residues pruned to eliminate duplicates Z: 22 14.813 1.864 0.638 0.412 0.857 0.524 CA 1.355 22 residues pruned to eliminate duplicates Z: 37 34.086 2.040 0.873 0.615 0.944 0.639 CB 1.412 37 residues pruned to eliminate duplicates Z: 35 27.704 1.970 0.724 0.549 0.882 0.618 CB 1.511 35 residues pruned to eliminate duplicates Z: 10 2.881 1.509 0.519 0.284 0.556 0.444 CB 0.962 Z: 8 3.169 1.438 0.918 0.420 0.714 0.571 CB 0.661 Z: 6 2.805 1.432 0.642 0.327 0.600 0.400 N 1.075 Z: 7 5.325 1.365 0.709 0.550 0.833 0.500 O 1.065 Z: 10 6.731 1.906 0.858 0.367 0.778 0.222 CB 0.940 10 residues pruned to eliminate duplicates Z: 8 2.841 1.571 0.381 0.675 0.857 0.571 CB 0.492 Z: 6 3.368 1.700 0.657 0.447 0.600 0.600 CB 0.941 Z: 6 6.479 1.636 0.363 0.548 1.000 0.400 O 1.240 6 residues pruned to eliminate duplicates Z: 11 4.770 1.576 0.568 0.270 0.800 0.500 CB 0.990 11 residues pruned to eliminate duplicates Z: 22 11.353 1.783 0.319 0.546 0.857 0.619 CB 1.175 22 residues pruned to eliminate duplicates Z: 6 4.469 1.721 0.368 0.544 1.000 0.600 CB 0.813 6 residues pruned to eliminate duplicates Z: 6 2.814 1.425 0.974 0.468 1.000 0.600 CA 0.462 Z: 28 25.260 2.055 0.793 0.617 0.852 0.593 CB 1.387 26 residues pruned to eliminate duplicates Z: 39 15.551 1.916 0.573 0.311 0.868 0.579 CB 1.188 63 residues pruned to eliminate duplicates Z: 13 21.036 1.901 0.643 0.868 1.000 0.750 CA 1.421 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 17.396 1.859 0.268 0.603 1.000 0.500 CB 1.312 27 residues pruned to eliminate duplicates Z: 26 18.380 1.878 0.594 0.565 0.880 0.680 CB 1.310 26 residues pruned to eliminate duplicates Z: 18 18.807 1.987 0.659 0.701 0.941 0.706 CB 1.224 18 residues pruned to eliminate duplicates Z: 24 15.442 1.898 0.527 0.613 0.870 0.739 CB 1.148 24 residues pruned to eliminate duplicates Z: 22 19.941 1.966 0.695 0.660 0.857 0.714 CB 1.313 22 residues pruned to eliminate duplicates Z: 21 25.531 2.005 0.692 0.710 0.950 0.850 CA 1.464 21 residues pruned to eliminate duplicates Z: 17 22.621 2.082 0.794 0.755 0.875 0.812 CB 1.379 17 residues pruned to eliminate duplicates Z: 17 23.807 2.021 0.670 0.827 0.875 0.625 CA 1.518 17 residues pruned to eliminate duplicates Z: 22 21.671 1.979 0.702 0.668 0.905 0.619 CB 1.329 22 residues pruned to eliminate duplicates Z: 59 35.699 2.018 0.699 0.594 0.931 0.672 CB 1.342 59 residues pruned to eliminate duplicates Z: 23 20.666 1.910 0.688 0.727 0.864 0.682 CB 1.289 23 residues pruned to eliminate duplicates Z: 24 19.072 1.943 0.723 0.649 0.826 0.565 CB 1.251 24 residues pruned to eliminate duplicates Z: 24 22.842 1.925 0.697 0.680 0.870 0.696 CB 1.421 24 residues pruned to eliminate duplicates Z: 21 25.764 1.962 0.914 0.768 0.850 0.750 CB 1.423 21 residues pruned to eliminate duplicates Z: 26 15.275 1.800 0.701 0.507 0.880 0.360 CB 1.126 26 residues pruned to eliminate duplicates Z: 9 11.754 1.802 1.144 0.474 0.750 0.750 CB 1.472 8 residues pruned to eliminate duplicates Z: 7 5.481 1.271 0.935 0.521 1.000 0.833 O 0.891 Z: 18 15.882 1.876 0.944 0.484 0.824 0.647 CB 1.303 25 residues pruned to eliminate duplicates Z: 6 5.306 1.481 0.977 0.371 1.000 0.800 N 0.930 Z: 6 3.065 1.359 0.831 0.155 0.800 0.600 CA 1.052 6 residues pruned to eliminate duplicates Z: 26 25.123 1.996 0.898 0.623 0.840 0.640 CB 1.406 32 residues pruned to eliminate duplicates Z: 16 10.198 1.661 0.553 0.597 0.800 0.600 CA 1.164 16 residues pruned to eliminate duplicates Z: 15 14.407 1.926 0.633 0.628 0.786 0.643 CA 1.381 15 residues pruned to eliminate duplicates Z: 15 18.361 1.955 0.596 0.679 0.929 0.786 CA 1.436 15 residues pruned to eliminate duplicates Z: 15 14.193 1.913 0.615 0.648 0.786 0.571 CA 1.362 15 residues pruned to eliminate duplicates Z: 16 13.818 1.847 0.615 0.587 0.800 0.533 CA 1.376 16 residues pruned to eliminate duplicates Z: 15 18.479 1.934 0.717 0.731 0.857 0.643 CB 1.409 15 residues pruned to eliminate duplicates Z: 14 17.175 1.848 0.508 0.853 0.923 0.846 CA 1.368 14 residues pruned to eliminate duplicates Z: 16 15.814 1.861 0.612 0.667 0.867 0.733 CB 1.345 16 residues pruned to eliminate duplicates Z: 15 15.024 1.898 0.436 0.715 0.857 0.714 CB 1.415 15 residues pruned to eliminate duplicates Z: 21 16.897 1.848 0.629 0.636 0.900 0.750 CB 1.228 20 residues pruned to eliminate duplicates Z: 13 19.277 1.932 0.520 0.837 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 17 14.053 1.859 0.421 0.682 0.812 0.500 CB 1.385 17 residues pruned to eliminate duplicates Z: 28 21.778 1.953 0.657 0.449 0.926 0.481 CB 1.474 28 residues pruned to eliminate duplicates Z: 29 18.921 1.905 0.597 0.453 0.929 0.571 CB 1.328 29 residues pruned to eliminate duplicates Z: 28 21.012 1.924 0.699 0.424 0.926 0.519 CB 1.446 30 residues pruned to eliminate duplicates Z: 6 10.995 1.978 0.729 0.520 1.000 0.800 CA 1.410 6 residues pruned to eliminate duplicates Z: 23 19.956 1.926 0.787 0.420 0.864 0.636 CB 1.556 23 residues pruned to eliminate duplicates Z: 12 14.019 1.988 0.653 0.298 1.000 0.545 CB 1.612 12 residues pruned to eliminate duplicates Z: 23 23.526 1.960 0.718 0.460 1.000 0.636 CB 1.552 23 residues pruned to eliminate duplicates Z: 23 19.712 1.914 0.738 0.444 0.909 0.545 CB 1.471 23 residues pruned to eliminate duplicates Z: 19 24.933 2.026 0.862 0.515 0.944 0.667 CA 1.624 19 residues pruned to eliminate duplicates Z: 26 17.942 1.813 0.850 0.411 0.800 0.560 CB 1.467 26 residues pruned to eliminate duplicates Z: 23 24.225 1.930 0.883 0.483 0.955 0.545 CA 1.515 23 residues pruned to eliminate duplicates Z: 21 23.898 1.984 0.798 0.470 0.950 0.650 CA 1.626 21 residues pruned to eliminate duplicates Z: 21 25.883 2.003 0.935 0.444 0.950 0.550 CB 1.665 21 residues pruned to eliminate duplicates Z: 26 21.351 1.909 0.741 0.418 0.920 0.600 CB 1.521 26 residues pruned to eliminate duplicates Z: 22 24.693 1.985 0.866 0.492 0.905 0.762 CB 1.620 22 residues pruned to eliminate duplicates Z: 23 19.933 1.970 0.671 0.452 0.818 0.591 CA 1.657 23 residues pruned to eliminate duplicates Z: 24 21.034 1.940 0.765 0.408 0.870 0.522 CA 1.622 24 residues pruned to eliminate duplicates Z: 20 24.083 2.009 0.872 0.529 0.895 0.737 CA 1.596 20 residues pruned to eliminate duplicates Z: 24 21.630 2.076 0.355 0.750 0.913 0.826 CB 1.405 24 residues pruned to eliminate duplicates Z: 32 28.056 2.024 0.750 0.642 0.935 0.742 CB 1.332 26 residues pruned to eliminate duplicates Z: 19 31.044 2.067 1.006 0.904 0.944 0.833 CB 1.331 19 residues pruned to eliminate duplicates Z: 45 30.179 1.987 0.833 0.547 0.886 0.614 CB 1.345 40 residues pruned to eliminate duplicates Z: 19 31.901 1.983 0.936 0.915 1.000 0.778 CB 1.384 19 residues pruned to eliminate duplicates Z: 48 30.648 1.990 0.721 0.568 0.936 0.723 CB 1.306 48 residues pruned to eliminate duplicates Z: 26 22.413 2.012 0.699 0.632 0.840 0.520 CB 1.379 26 residues pruned to eliminate duplicates Z: 25 30.167 2.059 0.767 0.783 0.958 0.833 CB 1.376 25 residues pruned to eliminate duplicates Z: 19 32.185 2.049 0.941 0.921 1.000 0.833 CB 1.343 19 residues pruned to eliminate duplicates Z: 48 24.463 1.964 0.719 0.533 0.830 0.532 CB 1.233 48 residues pruned to eliminate duplicates Z: 17 28.513 2.105 0.959 0.867 1.000 0.688 CB 1.265 17 residues pruned to eliminate duplicates Z: 26 27.216 2.042 0.863 0.733 0.880 0.720 CB 1.319 26 residues pruned to eliminate duplicates Z: 26 27.942 2.042 0.962 0.752 0.880 0.760 CB 1.266 26 residues pruned to eliminate duplicates Z: 33 25.260 1.960 0.840 0.612 0.906 0.656 CB 1.228 33 residues pruned to eliminate duplicates Z: 26 29.212 2.015 0.918 0.720 0.920 0.560 CB 1.346 26 residues pruned to eliminate duplicates Z: 21 26.597 1.964 0.991 0.835 0.900 0.750 CB 1.265 21 residues pruned to eliminate duplicates Z: 18 35.741 2.087 1.107 0.935 1.000 0.765 CB 1.373 18 residues pruned to eliminate duplicates Z: 10 3.871 1.748 0.542 0.400 0.778 0.333 CB 0.684 10 residues pruned to eliminate duplicates Z: 8 4.500 2.012 0.319 0.424 0.714 0.286 CB 0.971 8 residues pruned to eliminate duplicates Z: 11 7.829 1.918 0.418 0.390 1.000 0.300 CB 1.023 8 residues pruned to eliminate duplicates Z: 16 14.650 2.171 0.237 0.751 0.933 0.733 CA 1.206 16 residues pruned to eliminate duplicates Z: 15 10.644 2.112 0.090 0.699 0.929 0.714 CA 1.110 15 residues pruned to eliminate duplicates Z: 36 19.999 2.004 0.564 0.500 0.886 0.543 CB 1.217 35 residues pruned to eliminate duplicates Z: 15 19.159 2.109 0.517 0.871 0.929 0.929 CA 1.257 15 residues pruned to eliminate duplicates Z: 21 20.264 2.202 0.408 0.627 0.900 0.700 CB 1.441 21 residues pruned to eliminate duplicates Z: 30 18.226 2.035 0.627 0.491 0.793 0.517 CB 1.300 30 residues pruned to eliminate duplicates Z: 16 22.734 2.186 0.773 0.680 0.867 0.533 CA 1.481 16 residues pruned to eliminate duplicates Z: 19 21.610 2.244 0.592 0.617 0.833 0.667 CA 1.532 19 residues pruned to eliminate duplicates Z: 18 21.093 2.173 0.783 0.608 0.941 0.647 CA 1.266 18 residues pruned to eliminate duplicates Z: 29 23.500 2.137 0.565 0.543 0.893 0.571 CB 1.425 29 residues pruned to eliminate duplicates Z: 19 20.814 2.099 0.798 0.671 0.889 0.722 CA 1.250 19 residues pruned to eliminate duplicates Z: 19 26.347 2.128 0.857 0.700 0.889 0.611 CB 1.474 19 residues pruned to eliminate duplicates Z: 11 6.893 1.676 0.291 0.602 0.700 0.500 CB 1.305 10 residues pruned to eliminate duplicates Z: 7 11.421 1.802 0.719 0.832 0.833 0.500 CB 1.356 7 residues pruned to eliminate duplicates Z: 22 12.424 1.863 0.344 0.559 0.857 0.429 CB 1.192 22 residues pruned to eliminate duplicates Z: 8 7.502 1.896 0.303 0.608 1.000 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 22 13.666 1.865 0.475 0.569 0.857 0.619 CB 1.183 26 residues pruned to eliminate duplicates Z: 7 2.245 1.301 0.610 0.473 1.000 0.833 N 0.450 7 residues pruned to eliminate duplicates Z: 41 34.768 2.013 0.751 0.630 0.925 0.750 CA 1.492 42 residues pruned to eliminate duplicates Z: 6 4.418 1.731 0.523 0.213 0.800 0.200 N 1.314 6 residues pruned to eliminate duplicates Z: 37 43.868 2.113 0.866 0.689 1.000 0.667 CA 1.559 38 residues pruned to eliminate duplicates Z: 9 5.288 1.562 0.862 0.442 0.875 0.375 CB 0.780 9 residues pruned to eliminate duplicates Z: 40 36.161 2.064 0.743 0.639 0.949 0.615 CB 1.489 40 residues pruned to eliminate duplicates Z: 36 39.244 2.120 0.788 0.633 0.971 0.714 CB 1.590 36 residues pruned to eliminate duplicates Z: 39 35.428 2.085 0.687 0.642 0.947 0.763 CA 1.511 39 residues pruned to eliminate duplicates Z: 43 30.818 1.996 0.648 0.570 0.952 0.619 CA 1.419 43 residues pruned to eliminate duplicates Z: 41 31.379 2.033 0.614 0.643 0.900 0.725 CA 1.470 41 residues pruned to eliminate duplicates Z: 40 35.453 2.049 0.747 0.636 0.923 0.641 CA 1.512 40 residues pruned to eliminate duplicates Z: 42 36.368 2.050 0.725 0.624 0.951 0.707 CA 1.502 42 residues pruned to eliminate duplicates Z: 39 40.205 2.084 0.744 0.674 1.000 0.737 CA 1.529 39 residues pruned to eliminate duplicates Z: 38 40.787 2.110 0.823 0.652 1.000 0.703 CA 1.512 39 residues pruned to eliminate duplicates Z: 22 26.449 2.024 0.610 0.791 0.952 0.667 CB 1.440 22 residues pruned to eliminate duplicates Z: 38 41.269 2.107 0.750 0.687 0.973 0.730 CB 1.594 37 residues pruned to eliminate duplicates Z: 19 29.509 2.074 0.626 0.864 1.000 0.722 CA 1.511 19 residues pruned to eliminate duplicates Z: 40 36.091 2.054 0.658 0.687 0.949 0.795 CA 1.507 40 residues pruned to eliminate duplicates Z: 36 32.183 2.104 0.719 0.643 0.943 0.771 CA 1.396 36 residues pruned to eliminate duplicates Z: 42 31.505 1.992 0.658 0.627 0.927 0.683 CA 1.426 42 residues pruned to eliminate duplicates Z: 39 36.410 2.055 0.724 0.659 0.974 0.658 CA 1.477 39 residues pruned to eliminate duplicates Z: 36 35.928 2.087 0.881 0.638 0.971 0.686 CA 1.400 36 residues pruned to eliminate duplicates Z: 62 38.346 2.017 0.696 0.553 0.951 0.656 CB 1.434 62 residues pruned to eliminate duplicates Z: 36 38.205 2.074 0.809 0.665 0.971 0.714 CA 1.521 36 residues pruned to eliminate duplicates Z: 38 41.053 2.082 0.871 0.700 0.946 0.757 CA 1.527 38 residues pruned to eliminate duplicates Z: 37 45.820 2.140 1.013 0.672 0.972 0.750 CA 1.556 37 residues pruned to eliminate duplicates Z: 39 39.495 2.079 0.872 0.664 0.921 0.737 CA 1.535 39 residues pruned to eliminate duplicates Z: 39 38.224 2.077 0.810 0.645 0.947 0.605 CB 1.520 39 residues pruned to eliminate duplicates Z: 38 45.578 2.111 0.886 0.696 1.000 0.676 CB 1.573 38 residues pruned to eliminate duplicates Z: 20 33.116 2.068 0.776 0.862 1.000 0.842 CA 1.518 20 residues pruned to eliminate duplicates Z: 34 36.072 2.120 0.855 0.580 0.970 0.636 CB 1.524 34 residues pruned to eliminate duplicates Z: 38 41.940 2.076 0.916 0.664 0.973 0.514 CB 1.531 38 residues pruned to eliminate duplicates Z: 37 45.787 2.100 0.953 0.711 1.000 0.583 CB 1.537 37 residues pruned to eliminate duplicates Z: 25 13.983 2.097 0.401 0.319 0.917 0.583 CB 1.295 Z: 6 3.060 1.790 0.244 0.229 0.800 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 11 11.478 2.056 0.476 0.428 1.000 0.700 CB 1.289 13 residues pruned to eliminate duplicates Z: 10 6.497 1.320 0.798 0.463 1.000 0.667 CB 0.948 10 residues pruned to eliminate duplicates Z: 25 16.536 2.108 0.501 0.400 0.917 0.667 CB 1.293 23 residues pruned to eliminate duplicates Z: 7 6.246 1.679 0.695 0.471 0.833 0.500 CA 1.107 7 residues pruned to eliminate duplicates Z: 25 17.588 2.062 0.473 0.413 0.958 0.708 CB 1.350 24 residues pruned to eliminate duplicates Z: 7 2.848 1.474 0.723 0.299 0.833 0.333 CA 0.687 7 residues pruned to eliminate duplicates Z: 24 13.985 2.107 0.451 0.363 0.870 0.609 CB 1.271 24 residues pruned to eliminate duplicates Z: 25 20.393 2.031 0.572 0.456 0.917 0.708 CB 1.487 26 residues pruned to eliminate duplicates Z: 6 6.051 1.776 0.641 0.345 0.800 0.800 CA 1.374 6 residues pruned to eliminate duplicates Z: 30 17.885 2.033 0.654 0.344 0.897 0.586 CB 1.304 30 residues pruned to eliminate duplicates Z: 25 17.030 2.002 0.563 0.389 0.958 0.750 CB 1.304 26 residues pruned to eliminate duplicates Z: 6 7.848 2.009 0.341 0.457 1.000 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 25 15.908 2.077 0.549 0.366 0.958 0.708 CB 1.216 25 residues pruned to eliminate duplicates Z: 8 4.852 1.919 0.519 0.198 1.000 0.571 CB 0.901 7 residues pruned to eliminate duplicates Z: 6 4.805 1.571 0.656 0.396 0.800 0.400 CA 1.152 6 residues pruned to eliminate duplicates Z: 18 10.914 1.644 0.450 0.561 0.941 0.529 CB 1.112 17 residues pruned to eliminate duplicates Z: 9 8.227 1.901 0.353 0.660 0.750 0.500 CB 1.299 9 residues pruned to eliminate duplicates Z: 15 13.831 1.794 0.483 0.659 0.929 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 18 10.054 1.811 0.254 0.497 0.882 0.353 CB 1.221 18 residues pruned to eliminate duplicates Z: 23 12.235 1.694 0.470 0.575 0.909 0.591 CB 1.072 23 residues pruned to eliminate duplicates Z: 20 11.764 1.849 0.397 0.466 0.895 0.368 CB 1.209 20 residues pruned to eliminate duplicates Z: 20 13.546 1.749 0.418 0.556 1.000 0.684 CB 1.187 20 residues pruned to eliminate duplicates Z: 9 8.142 1.710 0.233 0.692 0.875 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 18 14.548 1.937 0.597 0.501 0.882 0.412 CB 1.292 18 residues pruned to eliminate duplicates Z: 17 17.988 1.962 0.705 0.508 1.000 0.500 CB 1.334 17 residues pruned to eliminate duplicates Z: 52 42.096 2.037 0.835 0.591 0.961 0.569 CB 1.504 52 residues pruned to eliminate duplicates Z: 51 42.638 2.045 1.075 0.558 0.920 0.540 CB 1.460 51 residues pruned to eliminate duplicates Z: 18 16.277 1.928 0.921 0.501 0.882 0.588 CB 1.206 18 residues pruned to eliminate duplicates Z: 50 45.901 2.072 0.994 0.583 0.980 0.571 CB 1.496 50 residues pruned to eliminate duplicates Z: 58 38.520 2.015 0.858 0.514 0.947 0.526 CB 1.419 58 residues pruned to eliminate duplicates Z: 18 15.980 1.874 0.868 0.471 0.882 0.529 CB 1.292 18 residues pruned to eliminate duplicates Z: 7 12.317 1.989 0.572 0.668 1.000 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 11 10.347 1.930 0.386 0.434 1.000 0.700 CB 1.310 11 residues pruned to eliminate duplicates Z: 12 9.328 1.843 0.496 0.450 0.818 0.455 CB 1.313 12 residues pruned to eliminate duplicates Z: 23 19.083 1.930 0.738 0.421 1.000 0.545 CB 1.317 23 residues pruned to eliminate duplicates Z: 23 18.743 1.926 0.876 0.413 0.955 0.545 CB 1.269 23 residues pruned to eliminate duplicates Z: 64 38.036 1.991 0.799 0.544 0.937 0.571 CB 1.367 64 residues pruned to eliminate duplicates Z: 23 14.996 1.913 0.675 0.391 0.909 0.409 CB 1.232 23 residues pruned to eliminate duplicates Z: 64 41.739 2.018 0.982 0.535 0.905 0.587 CB 1.404 64 residues pruned to eliminate duplicates Z: 6 5.096 1.412 0.587 0.410 1.000 0.600 N 1.118 Z: 6 5.792 1.371 0.730 0.450 1.000 1.000 N 1.149 5 residues pruned to eliminate duplicates Z: 7 7.057 1.628 0.862 0.432 0.833 0.333 CB 1.224 Z: 8 4.586 1.694 0.387 0.383 0.857 0.714 CB 0.975 16 residues pruned to eliminate duplicates Z: 8 8.799 1.582 0.554 0.527 1.000 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 2.008 1.868 0.187 0.100 0.600 0.200 CB 1.125 6 residues pruned to eliminate duplicates Z: 9 4.171 1.741 -0.074 0.183 0.875 0.375 CB 1.530 9 residues pruned to eliminate duplicates Z: 15 19.610 1.890 0.598 0.782 0.857 0.857 CB 1.579 15 residues pruned to eliminate duplicates Z: 29 17.435 1.902 0.666 0.462 0.750 0.464 CA 1.441 29 residues pruned to eliminate duplicates Z: 29 20.508 1.881 0.738 0.470 0.857 0.571 CB 1.426 29 residues pruned to eliminate duplicates Z: 23 23.519 2.003 0.765 0.542 0.909 0.636 CA 1.498 23 residues pruned to eliminate duplicates Z: 29 23.809 1.886 0.777 0.557 0.964 0.500 CA 1.317 30 residues pruned to eliminate duplicates Z: 16 18.788 1.868 0.704 0.847 0.933 0.733 CA 1.212 16 residues pruned to eliminate duplicates Z: 26 27.416 1.954 0.856 0.626 0.960 0.560 CB 1.398 26 residues pruned to eliminate duplicates Z: 23 21.286 1.932 0.800 0.585 0.909 0.727 CA 1.323 23 residues pruned to eliminate duplicates Z: 24 26.139 1.958 0.709 0.634 1.000 0.696 CA 1.436 31 residues pruned to eliminate duplicates Z: 15 23.548 2.019 0.811 0.874 0.929 0.571 CA 1.349 15 residues pruned to eliminate duplicates Z: 27 20.563 1.848 0.744 0.583 0.846 0.615 CA 1.365 27 residues pruned to eliminate duplicates Z: 23 29.628 2.002 0.928 0.631 0.955 0.636 CA 1.516 25 residues pruned to eliminate duplicates Z: 15 24.097 2.013 0.774 0.758 1.000 0.714 CA 1.434 15 residues pruned to eliminate duplicates Z: 21 22.096 1.946 0.908 0.596 0.900 0.600 CA 1.349 21 residues pruned to eliminate duplicates Z: 31 21.337 1.871 0.754 0.500 0.867 0.533 CB 1.370 24 residues pruned to eliminate duplicates Z: 7 3.257 1.594 0.342 0.371 0.833 0.500 CB 0.857 Z: 6 3.169 1.653 0.088 0.294 1.000 0.600 CA 0.993 6 residues pruned to eliminate duplicates Z: 8 2.986 1.965 0.113 0.231 0.857 0.143 CB 0.823 8 residues pruned to eliminate duplicates Z: 15 8.118 1.858 0.550 0.370 0.786 0.500 CB 1.102 15 residues pruned to eliminate duplicates Z: 20 10.367 1.845 0.536 0.349 0.895 0.474 CB 1.105 20 residues pruned to eliminate duplicates Z: 28 17.923 1.910 0.637 0.371 0.926 0.481 CB 1.367 28 residues pruned to eliminate duplicates Z: 14 9.767 1.877 0.576 0.405 0.846 0.538 CB 1.195 14 residues pruned to eliminate duplicates Z: 17 13.005 1.669 0.781 0.425 1.000 0.688 CA 1.182 17 residues pruned to eliminate duplicates Z: 16 10.251 1.928 0.480 0.406 0.800 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 35 14.704 1.875 0.500 0.307 0.824 0.382 CB 1.350 34 residues pruned to eliminate duplicates Z: 6 4.853 1.384 0.735 0.402 1.000 0.600 N 1.002 Z: 6 3.030 1.415 0.123 0.447 0.800 0.200 CA 1.125 Z: 6 3.934 1.488 0.268 0.368 1.000 0.200 CA 1.075 3 residues pruned to eliminate duplicates Z: 6 7.563 1.821 0.801 0.445 1.000 0.400 CA 1.092 6 residues pruned to eliminate duplicates Z: 15 9.503 1.855 0.584 0.360 0.714 0.357 CB 1.406 15 residues pruned to eliminate duplicates Z: 13 11.731 1.922 0.680 0.365 0.917 0.500 CB 1.322 22 residues pruned to eliminate duplicates Z: 26 21.266 2.029 0.760 0.471 0.880 0.520 CB 1.394 36 residues pruned to eliminate duplicates Z: 7 4.465 1.474 0.599 0.252 1.000 0.333 O 1.028 Z: 6 4.066 1.674 0.325 0.359 0.800 0.200 CA 1.192 6 residues pruned to eliminate duplicates Z: 26 13.653 1.873 0.561 0.313 0.800 0.560 CB 1.436 26 residues pruned to eliminate duplicates Z: 39 27.217 2.042 0.769 0.513 0.895 0.579 CB 1.348 39 residues pruned to eliminate duplicates Z: 23 17.278 1.907 0.434 0.491 0.909 0.636 CB 1.495 23 residues pruned to eliminate duplicates Z: 36 29.483 2.061 0.669 0.552 0.971 0.657 CB 1.418 36 residues pruned to eliminate duplicates Z: 38 27.257 2.059 0.536 0.566 0.919 0.703 CB 1.446 38 residues pruned to eliminate duplicates Z: 19 11.412 1.940 0.215 0.423 0.889 0.667 CB 1.392 19 residues pruned to eliminate duplicates Z: 39 25.228 2.006 0.485 0.574 0.868 0.526 CB 1.472 39 residues pruned to eliminate duplicates Z: 29 31.522 2.094 0.807 0.614 0.964 0.571 CB 1.465 29 residues pruned to eliminate duplicates Z: 38 29.150 2.021 0.699 0.546 0.946 0.649 CB 1.411 38 residues pruned to eliminate duplicates Z: 40 33.307 2.016 0.805 0.563 0.923 0.641 CA 1.494 39 residues pruned to eliminate duplicates Z: 17 29.829 2.011 0.976 0.928 1.000 0.875 CA 1.315 17 residues pruned to eliminate duplicates Z: 37 27.625 2.093 0.719 0.494 0.917 0.667 CB 1.405 37 residues pruned to eliminate duplicates Z: 36 29.638 2.080 0.712 0.546 0.943 0.686 CB 1.426 36 residues pruned to eliminate duplicates Z: 37 28.056 2.066 0.476 0.575 1.000 0.639 CB 1.427 37 residues pruned to eliminate duplicates Z: 29 30.272 2.089 0.781 0.583 0.964 0.643 CB 1.473 29 residues pruned to eliminate duplicates Z: 37 30.058 2.077 0.664 0.499 0.972 0.722 CB 1.493 37 residues pruned to eliminate duplicates Z: 36 31.812 2.090 0.703 0.557 0.971 0.686 CB 1.471 36 residues pruned to eliminate duplicates Z: 37 27.714 2.081 0.552 0.528 1.000 0.611 CB 1.390 37 residues pruned to eliminate duplicates Z: 29 30.871 2.084 0.779 0.623 1.000 0.750 CB 1.401 29 residues pruned to eliminate duplicates Z: 36 32.654 2.041 0.743 0.623 0.914 0.571 CB 1.512 36 residues pruned to eliminate duplicates Z: 37 22.457 2.046 0.758 0.357 0.833 0.528 CB 1.457 37 residues pruned to eliminate duplicates Z: 42 24.889 1.999 0.565 0.529 0.878 0.512 CB 1.375 42 residues pruned to eliminate duplicates Z: 38 30.759 2.031 0.746 0.590 0.919 0.649 CB 1.423 38 residues pruned to eliminate duplicates Z: 35 33.723 2.095 0.830 0.541 1.000 0.647 CB 1.449 35 residues pruned to eliminate duplicates Z: 36 30.001 2.094 0.690 0.508 1.000 0.657 CB 1.422 36 residues pruned to eliminate duplicates Z: 37 31.563 2.091 0.745 0.528 0.972 0.750 CB 1.442 37 residues pruned to eliminate duplicates Z: 36 33.495 2.059 0.847 0.529 1.000 0.543 CB 1.447 36 residues pruned to eliminate duplicates Z: 37 30.234 2.096 0.749 0.530 0.944 0.667 CB 1.413 37 residues pruned to eliminate duplicates Z: 38 35.037 2.050 0.894 0.561 0.946 0.595 CB 1.478 38 residues pruned to eliminate duplicates Z: 36 33.705 2.107 0.893 0.536 0.943 0.543 CB 1.462 36 residues pruned to eliminate duplicates Z: 30 26.368 2.086 0.742 0.568 0.862 0.517 CB 1.464 30 residues pruned to eliminate duplicates Z: 40 23.204 2.011 0.528 0.511 0.872 0.641 CB 1.373 40 residues pruned to eliminate duplicates Z: 16 8.803 1.782 0.777 0.282 0.733 0.467 CB 1.252 13 residues pruned to eliminate duplicates Z: 6 4.670 1.887 0.546 0.195 0.800 0.400 N 1.287 6 residues pruned to eliminate duplicates Z: 8 8.328 2.198 0.273 0.324 1.000 0.286 CB 1.365 8 residues pruned to eliminate duplicates Z: 32 20.176 1.981 0.543 0.441 0.871 0.516 CB 1.446 32 residues pruned to eliminate duplicates Z: 31 17.382 1.915 0.402 0.415 0.900 0.367 CB 1.436 31 residues pruned to eliminate duplicates Z: 16 11.921 2.053 0.353 0.420 0.933 0.533 CB 1.291 16 residues pruned to eliminate duplicates Z: 15 12.351 2.025 0.253 0.440 1.000 0.571 CB 1.385 15 residues pruned to eliminate duplicates Z: 27 14.974 1.932 0.460 0.373 0.846 0.500 CB 1.409 27 residues pruned to eliminate duplicates Z: 14 12.449 2.082 0.409 0.421 0.846 0.308 CB 1.510 14 residues pruned to eliminate duplicates Z: 53 28.932 2.061 0.358 0.485 0.962 0.635 CB 1.513 53 residues pruned to eliminate duplicates Z: 21 11.228 1.962 0.280 0.359 0.900 0.450 CB 1.292 21 residues pruned to eliminate duplicates Z: 40 24.361 2.010 0.426 0.456 0.897 0.615 CB 1.585 40 residues pruned to eliminate duplicates Z: 23 17.653 2.050 0.550 0.465 0.909 0.591 CB 1.350 23 residues pruned to eliminate duplicates Z: 15 11.192 2.009 0.346 0.433 0.857 0.357 CA 1.382 15 residues pruned to eliminate duplicates Z: 9 14.967 2.062 1.090 0.642 1.000 0.875 CB 1.075 9 residues pruned to eliminate duplicates Z: 10 16.080 2.000 0.846 0.506 1.000 0.667 CB 1.443 10 residues pruned to eliminate duplicates Z: 9 10.717 1.877 0.535 0.550 0.875 0.875 CB 1.432 9 residues pruned to eliminate duplicates Z: 25 16.875 2.022 0.444 0.409 0.958 0.542 CB 1.354 25 residues pruned to eliminate duplicates Z: 9 15.032 2.114 0.520 0.563 1.000 0.875 CB 1.555 9 residues pruned to eliminate duplicates Z: 8 13.013 1.989 0.875 0.515 1.000 0.857 CB 1.299 8 residues pruned to eliminate duplicates Z: 23 18.766 2.061 0.547 0.397 0.955 0.636 CB 1.465 23 residues pruned to eliminate duplicates Z: 10 12.114 1.910 1.018 0.434 0.889 0.889 CB 1.262 10 residues pruned to eliminate duplicates Z: 50 29.816 2.043 0.531 0.500 0.918 0.653 CB 1.483 50 residues pruned to eliminate duplicates Z: 58 38.718 2.087 0.590 0.577 0.930 0.737 CB 1.543 58 residues pruned to eliminate duplicates Z: 82 32.980 1.968 0.547 0.468 0.926 0.654 CB 1.343 82 residues pruned to eliminate duplicates Z: 29 31.825 2.115 0.607 0.590 1.000 0.714 CB 1.623 29 residues pruned to eliminate duplicates Z: 47 33.506 2.045 0.558 0.603 0.957 0.717 CB 1.469 47 residues pruned to eliminate duplicates Z: 58 42.272 2.063 0.778 0.580 0.947 0.719 CB 1.491 65 residues pruned to eliminate duplicates Z: 6 3.765 1.561 0.235 0.411 1.000 0.600 CA 0.959 6 residues pruned to eliminate duplicates Z: 68 39.176 2.078 0.631 0.560 0.910 0.687 CB 1.462 68 residues pruned to eliminate duplicates Z: 51 31.931 1.979 0.566 0.569 0.940 0.600 CB 1.451 51 residues pruned to eliminate duplicates Z: 49 35.210 2.025 0.624 0.614 0.938 0.688 CB 1.479 49 residues pruned to eliminate duplicates Z: 80 38.886 2.059 0.629 0.505 0.949 0.671 CB 1.367 80 residues pruned to eliminate duplicates Z: 77 36.431 1.992 0.576 0.512 0.947 0.645 CB 1.389 77 residues pruned to eliminate duplicates Z: 54 32.380 2.017 0.620 0.561 0.868 0.755 CB 1.478 54 residues pruned to eliminate duplicates Z: 40 31.592 2.013 0.567 0.633 0.974 0.769 CB 1.453 40 residues pruned to eliminate duplicates Z: 53 28.035 1.951 0.600 0.505 0.885 0.654 CB 1.401 59 residues pruned to eliminate duplicates Z: 47 33.869 2.031 0.626 0.603 0.913 0.717 CB 1.501 47 residues pruned to eliminate duplicates Z: 47 33.283 2.048 0.666 0.538 0.935 0.674 CB 1.482 47 residues pruned to eliminate duplicates Z: 30 20.857 2.022 0.635 0.421 0.828 0.655 CB 1.538 30 residues pruned to eliminate duplicates Z: 13 14.871 2.037 0.508 0.599 0.917 0.750 CB 1.387 13 residues pruned to eliminate duplicates Z: 59 35.144 2.028 0.662 0.537 0.948 0.741 CB 1.392 59 residues pruned to eliminate duplicates Z: 35 32.232 2.009 0.564 0.620 0.971 0.735 CB 1.618 35 residues pruned to eliminate duplicates Z: 43 29.512 2.049 0.526 0.587 0.905 0.762 CB 1.481 43 residues pruned to eliminate duplicates Z: 84 33.738 2.008 0.530 0.475 0.952 0.687 CB 1.298 84 residues pruned to eliminate duplicates Z: 51 36.802 1.996 0.761 0.594 0.920 0.760 CB 1.471 51 residues pruned to eliminate duplicates Z: 46 33.760 2.010 0.808 0.555 0.933 0.711 CB 1.407 46 residues pruned to eliminate duplicates Z: 57 37.350 1.988 0.809 0.566 0.911 0.714 CB 1.430 57 residues pruned to eliminate duplicates Z: 68 37.322 2.058 0.686 0.496 0.940 0.582 CB 1.403 68 residues pruned to eliminate duplicates Z: 30 33.468 2.065 0.962 0.643 0.966 0.690 CB 1.389 30 residues pruned to eliminate duplicates Z: 48 39.322 2.051 0.816 0.597 0.957 0.638 CB 1.466 48 residues pruned to eliminate duplicates Z: 45 40.291 2.058 0.869 0.569 0.955 0.705 CB 1.548 45 residues pruned to eliminate duplicates Z: 33 29.842 2.019 0.708 0.644 0.938 0.781 CB 1.426 33 residues pruned to eliminate duplicates Z: 46 38.067 2.078 0.742 0.632 0.956 0.778 CB 1.449 46 residues pruned to eliminate duplicates Z: 31 33.671 2.085 0.810 0.626 1.000 0.733 CB 1.447 31 residues pruned to eliminate duplicates Z: 75 36.248 1.949 0.781 0.497 0.905 0.662 CB 1.345 100 residues pruned to eliminate duplicates Z: 49 39.245 2.052 0.896 0.600 0.917 0.688 CB 1.443 49 residues pruned to eliminate duplicates Z: 56 37.909 2.027 0.811 0.533 0.909 0.673 CB 1.482 56 residues pruned to eliminate duplicates Z: 46 45.735 2.118 0.877 0.648 1.000 0.800 CB 1.494 46 residues pruned to eliminate duplicates 429 residues left after pruning, divided into chains as follows: A: 7 B: 22 C: 21 D: 28 E: 26 F: 84 G: 10 H: 31 I: 78 J: 85 K: 37 CC for partial structure against native data = 34.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.710, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.848, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.872, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.888, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.894, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.898, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.899, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.899, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.898, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2584 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.510 2.030 0.628 0.871 0.882 0.706 CA 1.184 B: 19 35.013 2.156 0.987 0.828 1.000 0.722 CA 1.450 C: 14 26.788 2.035 0.815 0.904 1.000 1.000 CA 1.434 D: 6 4.886 2.024 -0.079 0.706 0.800 0.600 CB 1.216 E: 15 24.746 2.091 0.731 0.910 0.929 0.786 CA 1.396 15 residues pruned to eliminate duplicates F: 19 25.835 2.074 0.734 0.839 0.944 0.667 CA 1.339 19 residues pruned to eliminate duplicates G: 15 30.990 2.099 0.834 0.891 1.000 0.643 CA 1.547 14 residues pruned to eliminate duplicates H: 21 21.543 1.885 0.278 0.898 1.000 0.850 CA 1.430 6 residues pruned to eliminate duplicates I: 22 21.078 1.980 0.636 0.541 0.952 0.619 CA 1.432 J: 19 32.282 2.067 0.750 0.941 1.000 0.889 CB 1.459 K: 58 35.814 2.069 0.563 0.564 0.947 0.684 CB 1.455 28 residues pruned to eliminate duplicates L: 16 36.780 2.095 1.218 0.908 1.000 0.933 CA 1.451 M: 16 25.530 1.995 0.943 0.881 0.933 0.800 CA 1.319 16 residues pruned to eliminate duplicates N: 16 26.845 2.088 0.875 0.885 1.000 0.667 CB 1.279 16 residues pruned to eliminate duplicates O: 16 33.842 2.042 0.909 0.925 1.000 0.867 CB 1.573 P: 8 6.119 1.795 0.073 0.655 1.000 0.429 CB 1.039 Q: 16 26.491 1.982 1.018 0.893 0.933 0.733 CA 1.316 16 residues pruned to eliminate duplicates R: 16 29.087 2.095 0.896 0.910 1.000 0.867 CB 1.341 16 residues pruned to eliminate duplicates S: 17 27.367 2.098 0.437 0.924 1.000 0.875 CB 1.593 19 residues pruned to eliminate duplicates T: 18 17.187 2.044 0.408 0.888 1.000 0.765 CA 1.043 18 residues pruned to eliminate duplicates U: 19 30.783 2.054 0.894 0.916 1.000 0.833 CB 1.317 19 residues pruned to eliminate duplicates V: 19 31.358 2.086 0.745 0.906 1.000 0.833 CB 1.444 19 residues pruned to eliminate duplicates W: 17 29.762 2.218 0.637 0.946 1.000 0.938 CA 1.418 17 residues pruned to eliminate duplicates X: 56 36.788 2.071 0.746 0.542 0.909 0.673 CB 1.449 47 residues pruned to eliminate duplicates Y: 47 38.345 2.097 0.624 0.616 0.957 0.652 CB 1.555 47 residues pruned to eliminate duplicates Z: 17 40.258 2.205 1.032 0.938 1.000 0.938 CA 1.562 17 residues pruned to eliminate duplicates Z: 19 31.586 2.044 0.718 0.916 1.000 0.833 CB 1.497 19 residues pruned to eliminate duplicates Z: 10 15.653 1.935 0.925 0.616 0.889 0.778 CB 1.413 11 residues pruned to eliminate duplicates Z: 13 16.822 1.940 0.293 0.871 1.000 1.000 CA 1.412 Z: 17 19.814 1.871 0.603 0.901 1.000 0.688 CA 1.179 17 residues pruned to eliminate duplicates Z: 10 18.479 1.996 0.845 0.650 0.889 0.667 CA 1.636 10 residues pruned to eliminate duplicates Z: 19 30.079 2.064 0.644 0.913 1.000 0.833 CB 1.478 19 residues pruned to eliminate duplicates Z: 14 33.822 2.122 0.976 0.926 1.000 0.769 CB 1.569 14 residues pruned to eliminate duplicates Z: 6 3.652 1.535 0.281 0.648 0.800 0.800 CA 0.905 4 residues pruned to eliminate duplicates Z: 16 34.054 2.133 0.990 0.919 1.000 0.733 CA 1.460 15 residues pruned to eliminate duplicates Z: 15 23.741 2.013 0.623 0.892 1.000 0.786 CA 1.396 15 residues pruned to eliminate duplicates Z: 15 29.283 2.093 0.702 0.921 1.000 0.857 CA 1.546 15 residues pruned to eliminate duplicates Z: 20 28.875 2.004 0.734 0.884 0.947 0.737 CB 1.455 20 residues pruned to eliminate duplicates Z: 16 32.635 2.136 0.859 0.934 1.000 0.933 CA 1.481 16 residues pruned to eliminate duplicates Z: 8 13.130 1.988 0.854 0.833 0.857 0.429 CB 1.178 Z: 16 17.331 1.964 0.600 0.863 0.867 0.667 CA 1.206 16 residues pruned to eliminate duplicates Z: 28 31.044 2.088 0.684 0.771 0.926 0.778 CB 1.443 19 residues pruned to eliminate duplicates Z: 19 28.546 2.066 0.680 0.899 1.000 0.889 CA 1.386 19 residues pruned to eliminate duplicates Z: 19 32.978 2.051 0.977 0.927 1.000 0.722 CB 1.343 19 residues pruned to eliminate duplicates Z: 16 29.843 2.030 0.880 0.934 0.933 0.867 CA 1.508 16 residues pruned to eliminate duplicates Z: 17 25.807 2.210 0.374 0.892 1.000 0.875 CA 1.526 17 residues pruned to eliminate duplicates Z: 15 28.989 2.055 0.886 0.925 1.000 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 21 20.892 2.083 0.582 0.490 0.900 0.650 CB 1.591 22 residues pruned to eliminate duplicates Z: 19 38.115 2.044 1.116 0.913 1.000 0.944 CA 1.470 19 residues pruned to eliminate duplicates Z: 30 32.168 2.148 0.751 0.602 0.931 0.655 CB 1.548 17 residues pruned to eliminate duplicates Z: 18 29.935 2.148 0.674 0.911 1.000 0.941 CB 1.431 18 residues pruned to eliminate duplicates Z: 13 24.041 2.003 0.665 0.857 1.000 0.667 CB 1.533 13 residues pruned to eliminate duplicates Z: 19 37.963 2.127 1.163 0.853 1.000 0.833 CA 1.438 19 residues pruned to eliminate duplicates Z: 19 27.306 2.063 0.656 0.889 0.944 0.778 CB 1.436 19 residues pruned to eliminate duplicates Z: 16 36.323 2.142 1.130 0.899 1.000 0.733 CB 1.470 16 residues pruned to eliminate duplicates Z: 13 18.186 1.955 0.345 0.891 1.000 0.833 CA 1.435 13 residues pruned to eliminate duplicates Z: 19 27.324 2.031 0.523 0.903 1.000 0.833 CB 1.484 19 residues pruned to eliminate duplicates Z: 20 29.892 2.048 0.592 0.912 1.000 0.895 CA 1.489 20 residues pruned to eliminate duplicates Z: 7 6.859 1.857 0.489 0.521 0.667 0.667 CB 1.488 Z: 28 19.433 1.987 0.763 0.407 0.926 0.444 CB 1.272 9 residues pruned to eliminate duplicates Z: 16 34.371 2.103 1.185 0.906 1.000 0.733 CA 1.374 16 residues pruned to eliminate duplicates Z: 18 21.974 2.100 0.354 0.878 0.941 0.824 CA 1.445 18 residues pruned to eliminate duplicates Z: 17 32.315 2.037 1.144 0.935 1.000 0.750 CB 1.290 17 residues pruned to eliminate duplicates Z: 8 9.449 2.024 0.268 0.593 0.857 0.429 CB 1.485 Z: 14 6.700 1.651 0.463 0.231 0.846 0.308 CB 1.243 7 residues pruned to eliminate duplicates Z: 22 23.001 1.988 0.730 0.444 0.952 0.524 CA 1.623 22 residues pruned to eliminate duplicates Z: 19 32.973 2.086 0.848 0.903 1.000 0.722 CB 1.437 19 residues pruned to eliminate duplicates Z: 14 27.676 2.114 0.559 0.924 1.000 0.923 CA 1.636 14 residues pruned to eliminate duplicates Z: 14 18.156 1.872 0.507 0.811 1.000 0.769 CA 1.362 14 residues pruned to eliminate duplicates Z: 18 9.953 1.873 0.751 0.386 0.941 0.412 CB 0.883 7 residues pruned to eliminate duplicates Z: 18 32.551 2.173 0.691 0.891 1.000 0.882 CA 1.545 18 residues pruned to eliminate duplicates Z: 40 32.879 2.067 0.788 0.563 0.949 0.718 CB 1.413 30 residues pruned to eliminate duplicates Z: 46 40.242 2.131 0.718 0.599 0.978 0.533 CB 1.524 46 residues pruned to eliminate duplicates Z: 8 8.276 1.759 0.698 0.471 0.857 0.429 CB 1.258 Z: 6 7.457 2.097 0.402 0.804 0.800 0.800 CB 1.087 6 residues pruned to eliminate duplicates Z: 17 30.443 2.088 0.953 0.916 0.938 0.875 CA 1.406 17 residues pruned to eliminate duplicates Z: 39 29.652 2.045 0.665 0.533 0.921 0.579 CB 1.486 39 residues pruned to eliminate duplicates Z: 17 18.902 2.057 0.670 0.861 0.938 0.688 CA 1.078 18 residues pruned to eliminate duplicates Z: 37 33.059 2.004 0.701 0.546 0.944 0.667 CB 1.636 37 residues pruned to eliminate duplicates Z: 9 12.614 1.735 0.898 0.597 1.000 1.000 CB 1.235 Z: 20 30.923 2.006 0.761 0.877 1.000 0.632 CB 1.459 20 residues pruned to eliminate duplicates Z: 13 19.850 1.954 0.453 0.845 1.000 0.917 CA 1.501 13 residues pruned to eliminate duplicates Z: 19 26.768 2.031 0.575 0.894 0.944 0.778 CB 1.498 19 residues pruned to eliminate duplicates Z: 13 17.619 1.993 0.552 0.840 0.833 0.750 CA 1.472 13 residues pruned to eliminate duplicates Z: 9 7.048 1.766 0.781 0.411 0.750 0.500 CB 1.160 Z: 16 23.768 1.921 0.718 0.849 0.933 0.667 CA 1.478 16 residues pruned to eliminate duplicates Z: 36 22.384 1.978 0.584 0.554 0.886 0.714 CB 1.294 36 residues pruned to eliminate duplicates Z: 11 5.729 1.914 0.322 0.369 0.800 0.300 CB 1.031 8 residues pruned to eliminate duplicates Z: 17 26.634 2.048 0.859 0.885 1.000 0.750 CA 1.263 17 residues pruned to eliminate duplicates Z: 16 19.660 2.053 0.389 0.826 0.933 0.733 CB 1.439 16 residues pruned to eliminate duplicates Z: 18 19.219 2.018 0.491 0.898 1.000 0.706 CA 1.108 18 residues pruned to eliminate duplicates Z: 8 10.222 1.926 0.527 0.619 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 16 30.716 2.011 0.887 0.930 1.000 0.867 CB 1.461 16 residues pruned to eliminate duplicates Z: 17 45.654 2.296 1.125 0.935 1.000 0.812 CB 1.629 17 residues pruned to eliminate duplicates Z: 18 36.517 2.212 0.988 0.855 0.941 0.882 CB 1.579 18 residues pruned to eliminate duplicates Z: 14 24.481 1.989 0.849 0.862 0.923 0.692 CA 1.469 14 residues pruned to eliminate duplicates Z: 9 12.751 1.910 0.746 0.601 0.875 0.750 CB 1.403 Z: 12 12.889 1.854 0.669 0.653 0.818 0.636 CA 1.331 12 residues pruned to eliminate duplicates Z: 14 11.326 1.874 0.646 0.432 0.846 0.615 CB 1.291 Z: 15 21.780 2.002 0.771 0.890 0.929 0.643 CB 1.272 15 residues pruned to eliminate duplicates Z: 6 6.593 1.596 0.426 0.784 0.800 0.600 N 1.261 6 residues pruned to eliminate duplicates Z: 7 6.721 1.700 0.038 0.841 1.000 1.000 CA 1.159 Z: 9 8.465 1.966 0.494 0.564 0.875 0.750 CB 1.095 Z: 7 5.469 1.713 0.600 0.342 0.833 0.667 CB 1.161 Z: 46 36.181 2.075 0.754 0.612 0.911 0.667 CB 1.463 46 residues pruned to eliminate duplicates Z: 6 4.478 1.781 -0.094 0.616 0.800 0.600 O 1.391 Z: 18 23.239 2.167 0.816 0.666 0.882 0.647 CA 1.392 17 residues pruned to eliminate duplicates Z: 12 10.282 1.944 0.498 0.432 0.818 0.364 CB 1.395 12 residues pruned to eliminate duplicates Z: 20 7.825 1.859 0.397 0.415 0.737 0.421 CB 1.025 20 residues pruned to eliminate duplicates Z: 13 16.881 1.971 0.357 0.863 0.917 0.833 CB 1.458 13 residues pruned to eliminate duplicates Z: 9 7.614 1.672 1.063 0.502 0.875 0.750 CB 0.890 Z: 17 26.542 2.110 0.815 0.868 1.000 0.750 CA 1.266 17 residues pruned to eliminate duplicates Z: 36 36.589 2.070 0.799 0.664 0.943 0.686 CA 1.512 25 residues pruned to eliminate duplicates Z: 18 11.397 1.933 0.591 0.329 0.824 0.353 CB 1.316 15 residues pruned to eliminate duplicates Z: 21 21.067 1.977 0.795 0.518 0.950 0.650 CB 1.373 19 residues pruned to eliminate duplicates Z: 18 33.740 2.126 0.927 0.853 1.000 0.765 CB 1.477 18 residues pruned to eliminate duplicates Z: 31 22.709 2.022 0.600 0.495 0.900 0.533 CA 1.431 22 residues pruned to eliminate duplicates Z: 22 17.606 1.997 0.528 0.427 0.905 0.524 N 1.502 22 residues pruned to eliminate duplicates Z: 19 12.788 1.925 0.541 0.444 0.944 0.444 CB 1.140 8 residues pruned to eliminate duplicates Z: 13 13.908 1.971 0.597 0.474 0.917 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 17 17.684 2.018 0.788 0.846 0.875 0.625 CA 1.040 17 residues pruned to eliminate duplicates Z: 40 33.184 2.115 0.517 0.620 0.974 0.718 CB 1.518 40 residues pruned to eliminate duplicates Z: 15 30.973 2.206 0.833 0.830 1.000 0.571 CA 1.540 15 residues pruned to eliminate duplicates Z: 30 15.133 1.917 0.423 0.385 0.828 0.552 CB 1.407 30 residues pruned to eliminate duplicates Z: 26 20.390 1.892 0.634 0.473 0.920 0.640 CB 1.473 26 residues pruned to eliminate duplicates Z: 11 11.515 1.867 0.583 0.517 1.000 0.500 CB 1.212 11 residues pruned to eliminate duplicates Z: 10 11.674 1.944 0.999 0.580 0.778 0.778 CB 1.192 10 residues pruned to eliminate duplicates Z: 17 27.374 2.115 0.864 0.893 0.938 0.750 CA 1.329 17 residues pruned to eliminate duplicates Z: 20 30.351 2.024 0.620 0.944 1.000 0.947 CB 1.470 19 residues pruned to eliminate duplicates Z: 21 14.625 1.895 0.768 0.406 0.900 0.650 CB 1.197 19 residues pruned to eliminate duplicates Z: 9 4.983 1.620 0.272 0.426 0.625 0.250 CB 1.478 Z: 19 25.665 2.078 0.460 0.909 0.944 0.833 CA 1.498 19 residues pruned to eliminate duplicates Z: 23 21.362 1.996 0.756 0.484 0.909 0.455 CA 1.453 23 residues pruned to eliminate duplicates Z: 7 12.236 1.987 0.943 0.612 0.833 0.667 CB 1.396 7 residues pruned to eliminate duplicates Z: 18 15.022 1.781 0.901 0.445 0.882 0.706 CB 1.291 19 residues pruned to eliminate duplicates Z: 6 10.554 1.820 0.618 0.556 1.000 0.800 O 1.517 6 residues pruned to eliminate duplicates Z: 8 7.261 1.735 0.347 0.483 1.000 0.714 CA 1.194 Z: 12 8.116 1.778 0.458 0.355 0.909 0.545 CB 1.214 12 residues pruned to eliminate duplicates Z: 11 13.234 1.811 0.975 0.593 0.900 0.600 CA 1.190 11 residues pruned to eliminate duplicates Z: 17 22.938 2.088 0.754 0.871 0.938 0.688 CA 1.218 17 residues pruned to eliminate duplicates Z: 14 23.910 2.073 0.729 0.844 1.000 0.923 CA 1.377 14 residues pruned to eliminate duplicates Z: 17 24.252 2.067 0.870 0.820 0.938 0.688 CA 1.267 18 residues pruned to eliminate duplicates Z: 20 28.916 2.009 0.622 0.913 1.000 0.789 CB 1.440 20 residues pruned to eliminate duplicates Z: 18 12.848 1.615 0.583 0.439 1.000 0.529 CB 1.298 18 residues pruned to eliminate duplicates Z: 16 25.938 2.103 0.937 0.846 0.933 0.800 CB 1.309 16 residues pruned to eliminate duplicates Z: 15 23.956 2.055 0.681 0.871 0.929 0.571 CA 1.456 15 residues pruned to eliminate duplicates Z: 75 38.560 2.071 0.608 0.480 0.946 0.608 CB 1.452 75 residues pruned to eliminate duplicates Z: 13 19.732 1.863 0.599 0.894 1.000 1.000 CA 1.372 13 residues pruned to eliminate duplicates Z: 12 3.930 1.865 0.623 0.319 0.636 0.364 CB 0.751 12 residues pruned to eliminate duplicates Z: 7 7.693 1.867 0.439 0.643 0.833 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 5.312 1.706 0.118 0.814 0.833 0.667 CA 1.038 Z: 7 8.682 1.706 0.465 0.836 0.833 0.833 CB 1.274 7 residues pruned to eliminate duplicates Z: 20 26.126 1.978 0.641 0.897 0.947 0.737 CB 1.395 20 residues pruned to eliminate duplicates Z: 18 29.198 2.105 0.611 0.935 1.000 0.941 CB 1.456 18 residues pruned to eliminate duplicates Z: 6 2.718 1.379 0.565 0.594 0.800 0.800 CB 0.643 Z: 16 33.316 1.989 0.932 0.904 1.000 0.867 CB 1.594 16 residues pruned to eliminate duplicates Z: 6 6.761 1.620 0.492 0.669 0.800 0.800 CA 1.338 Z: 63 35.699 1.978 0.835 0.520 0.855 0.581 CB 1.433 63 residues pruned to eliminate duplicates Z: 6 5.601 1.854 0.319 0.674 1.000 0.400 CB 0.873 Z: 17 26.720 2.105 0.667 0.908 1.000 0.875 CA 1.352 17 residues pruned to eliminate duplicates Z: 48 26.990 1.944 0.599 0.528 0.936 0.681 CB 1.316 41 residues pruned to eliminate duplicates Z: 16 27.118 1.926 0.832 0.893 0.933 0.867 CB 1.526 16 residues pruned to eliminate duplicates Z: 8 4.594 1.234 0.437 0.796 1.000 0.857 CB 0.756 Z: 18 32.741 2.077 0.884 0.918 1.000 0.941 CB 1.431 19 residues pruned to eliminate duplicates Z: 19 37.619 2.071 1.222 0.925 0.944 0.611 CA 1.431 19 residues pruned to eliminate duplicates Z: 13 7.989 1.916 0.469 0.389 0.833 0.500 CB 1.106 12 residues pruned to eliminate duplicates Z: 9 9.742 1.975 0.108 0.666 0.875 0.625 CA 1.542 9 residues pruned to eliminate duplicates Z: 10 3.366 1.582 0.490 0.260 0.667 0.222 CB 0.939 Z: 25 16.092 1.881 0.534 0.447 0.875 0.458 CB 1.373 25 residues pruned to eliminate duplicates Z: 28 18.511 1.984 0.644 0.461 0.926 0.593 CB 1.227 28 residues pruned to eliminate duplicates Z: 9 14.928 1.924 1.207 0.596 0.875 0.875 CB 1.297 9 residues pruned to eliminate duplicates Z: 19 20.488 2.117 0.410 0.804 1.000 0.722 CA 1.241 19 residues pruned to eliminate duplicates Z: 20 32.060 1.974 1.119 0.902 0.947 0.684 CB 1.325 19 residues pruned to eliminate duplicates Z: 17 14.437 1.815 0.749 0.468 0.938 0.562 CB 1.253 Z: 16 22.705 2.216 0.550 0.860 0.933 0.733 CA 1.344 16 residues pruned to eliminate duplicates Z: 17 21.088 1.955 0.772 0.836 0.938 0.812 CA 1.215 17 residues pruned to eliminate duplicates Z: 7 6.422 1.570 0.195 0.762 1.000 0.833 CB 1.107 Z: 6 2.384 1.684 0.336 0.614 0.800 0.600 CB 0.532 Z: 26 14.409 1.999 0.451 0.450 0.840 0.640 CB 1.246 28 residues pruned to eliminate duplicates Z: 49 34.271 1.973 0.898 0.517 0.896 0.542 CB 1.450 49 residues pruned to eliminate duplicates Z: 13 24.486 1.913 0.710 0.928 1.000 0.917 CA 1.513 13 residues pruned to eliminate duplicates Z: 59 34.962 2.053 0.538 0.532 0.966 0.603 CB 1.458 59 residues pruned to eliminate duplicates Z: 36 29.692 2.018 0.740 0.611 0.914 0.657 CB 1.407 36 residues pruned to eliminate duplicates Z: 22 13.004 1.765 0.453 0.507 0.905 0.571 CB 1.215 16 residues pruned to eliminate duplicates Z: 19 27.634 2.018 0.580 0.913 1.000 0.889 CA 1.446 19 residues pruned to eliminate duplicates Z: 30 21.503 1.995 0.336 0.652 0.966 0.655 CB 1.347 30 residues pruned to eliminate duplicates Z: 19 8.867 1.756 0.221 0.468 0.722 0.444 CB 1.394 19 residues pruned to eliminate duplicates Z: 12 3.892 1.471 0.654 0.339 0.636 0.545 N 0.903 5 residues pruned to eliminate duplicates Z: 63 32.991 1.976 0.741 0.526 0.871 0.694 CB 1.363 63 residues pruned to eliminate duplicates Z: 25 19.247 2.088 0.524 0.549 0.917 0.625 CB 1.284 25 residues pruned to eliminate duplicates Z: 9 10.397 2.005 0.521 0.486 0.875 0.625 CB 1.396 9 residues pruned to eliminate duplicates Z: 7 8.088 1.781 0.716 0.530 0.833 0.667 N 1.259 7 residues pruned to eliminate duplicates Z: 20 20.282 1.913 0.369 0.865 1.000 0.737 CA 1.302 20 residues pruned to eliminate duplicates Z: 11 9.668 1.815 0.004 0.703 1.000 0.600 O 1.395 Z: 9 4.547 1.595 0.226 0.455 0.750 0.500 O 1.148 9 residues pruned to eliminate duplicates Z: 12 9.171 1.691 0.096 0.588 1.000 0.727 CB 1.372 12 residues pruned to eliminate duplicates Z: 18 24.969 1.940 0.890 0.850 0.941 0.706 CB 1.300 18 residues pruned to eliminate duplicates Z: 11 13.333 1.705 0.615 0.650 1.000 0.700 N 1.331 11 residues pruned to eliminate duplicates Z: 11 6.271 1.775 0.292 0.365 0.800 0.500 N 1.250 11 residues pruned to eliminate duplicates Z: 19 27.826 1.975 0.963 0.912 1.000 0.778 CB 1.198 19 residues pruned to eliminate duplicates Z: 7 8.825 1.695 0.801 0.621 1.000 0.833 N 1.052 8 residues pruned to eliminate duplicates Z: 12 9.640 1.676 0.710 0.485 0.909 0.545 CB 1.132 Z: 26 7.935 1.767 0.444 0.194 0.720 0.360 CB 1.245 35 residues pruned to eliminate duplicates Z: 7 4.001 1.741 0.018 0.581 0.667 0.500 CA 1.278 7 residues pruned to eliminate duplicates 6 1.093 1.727 0.536 0.855 1.000 0.800 CB 0.136 ? Z: 18 29.779 2.072 0.620 0.930 1.000 1.000 CA 1.504 18 residues pruned to eliminate duplicates Z: 18 10.378 1.956 0.289 0.339 0.941 0.529 CB 1.265 18 residues pruned to eliminate duplicates Z: 13 6.383 1.735 0.517 0.529 0.833 0.667 CB 0.816 13 residues pruned to eliminate duplicates Z: 8 9.156 1.899 0.560 0.711 0.857 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 11 4.391 1.518 -0.070 0.520 0.900 0.500 CB 1.071 Z: 9 3.408 1.503 0.240 0.480 0.625 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 6 5.635 1.363 0.842 0.747 1.000 1.000 CB 0.805 6 residues pruned to eliminate duplicates Z: 10 9.903 1.906 0.408 0.441 0.889 0.667 N 1.470 10 residues pruned to eliminate duplicates Z: 12 6.614 1.855 0.347 0.338 0.818 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 9 7.538 1.786 0.314 0.532 0.875 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 13 17.492 1.990 0.827 0.822 1.000 0.583 CA 1.051 13 residues pruned to eliminate duplicates Z: 23 11.552 1.867 0.478 0.386 0.773 0.455 CB 1.303 14 residues pruned to eliminate duplicates Z: 21 14.641 1.731 0.992 0.345 0.950 0.450 N 1.183 14 residues pruned to eliminate duplicates Z: 44 30.640 2.022 0.687 0.529 0.907 0.674 CB 1.468 44 residues pruned to eliminate duplicates Z: 7 2.325 1.955 0.383 0.306 0.500 0.333 CB 0.870 Z: 7 9.506 1.821 0.273 0.832 1.000 0.833 CB 1.257 Z: 12 9.781 1.779 0.208 0.503 1.000 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 25 7.031 1.649 0.510 0.385 0.792 0.417 CB 0.822 25 residues pruned to eliminate duplicates Z: 18 37.397 2.053 1.055 0.922 1.000 0.706 CB 1.512 18 residues pruned to eliminate duplicates Z: 6 3.148 1.207 0.917 0.820 0.800 0.600 N 0.576 Z: 16 9.103 1.734 0.649 0.355 0.733 0.400 CB 1.310 16 residues pruned to eliminate duplicates Z: 17 38.928 2.273 0.938 0.919 1.000 0.938 CB 1.557 17 residues pruned to eliminate duplicates Z: 7 8.555 1.380 1.121 0.780 0.833 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 9.267 1.887 0.378 0.521 1.000 0.500 CA 1.424 7 residues pruned to eliminate duplicates Z: 20 29.445 1.991 0.852 0.870 0.947 0.737 CB 1.411 20 residues pruned to eliminate duplicates Z: 13 24.318 1.967 0.706 0.861 1.000 0.833 CA 1.538 13 residues pruned to eliminate duplicates Z: 7 2.542 1.721 0.101 0.483 0.667 0.667 CB 0.836 Z: 9 7.353 1.582 1.039 0.585 0.750 0.625 CB 0.991 Z: 10 2.441 1.921 0.042 0.166 0.444 0.444 CB 1.373 Z: 24 16.377 1.923 0.531 0.605 0.826 0.652 CB 1.271 24 residues pruned to eliminate duplicates Z: 10 3.620 1.485 0.578 0.434 0.667 0.444 CB 0.827 Z: 18 41.302 2.196 1.200 0.925 0.941 0.882 CA 1.547 18 residues pruned to eliminate duplicates 6 1.699 1.442 0.347 0.299 0.800 0.600 CB 0.612 ? Z: 26 15.258 1.941 0.569 0.413 0.880 0.480 CB 1.246 26 residues pruned to eliminate duplicates Z: 7 2.892 1.649 0.611 0.393 0.667 0.500 CB 0.746 Z: 20 22.452 1.794 0.826 0.784 0.895 0.632 CA 1.369 20 residues pruned to eliminate duplicates Z: 26 20.287 1.982 0.531 0.655 0.880 0.600 CA 1.316 26 residues pruned to eliminate duplicates Z: 23 17.822 1.865 0.599 0.488 0.955 0.727 CA 1.352 23 residues pruned to eliminate duplicates 8 1.887 1.429 0.066 0.323 0.714 0.714 CB 0.797 ? Z: 15 5.302 1.807 0.376 0.165 0.786 0.429 CB 1.090 10 residues pruned to eliminate duplicates Z: 17 28.575 2.030 0.927 0.816 0.938 0.750 CA 1.480 17 residues pruned to eliminate duplicates Z: 24 27.427 2.040 0.811 0.640 0.957 0.652 CA 1.419 24 residues pruned to eliminate duplicates Z: 6 2.454 1.617 0.187 0.343 0.600 0.400 CB 1.129 Z: 14 7.732 1.796 0.768 0.420 0.769 0.538 CB 0.954 12 residues pruned to eliminate duplicates Z: 8 3.542 1.780 0.552 0.286 0.714 0.429 CB 0.863 Z: 44 28.176 1.979 0.627 0.577 0.860 0.721 CB 1.439 44 residues pruned to eliminate duplicates Z: 22 16.985 1.947 0.747 0.446 0.857 0.667 CB 1.344 22 residues pruned to eliminate duplicates Z: 9 5.993 1.736 0.177 0.624 0.750 0.250 CB 1.230 9 residues pruned to eliminate duplicates Z: 10 5.635 1.703 0.447 0.320 0.778 0.444 N 1.195 10 residues pruned to eliminate duplicates Z: 9 3.881 1.587 0.674 0.397 0.750 0.250 CB 0.767 Z: 16 27.491 2.087 0.908 0.881 0.933 0.800 CB 1.383 16 residues pruned to eliminate duplicates Z: 19 18.291 2.006 0.680 0.449 0.889 0.444 CB 1.516 19 residues pruned to eliminate duplicates Z: 8 2.841 1.581 0.318 0.500 0.714 0.429 CB 0.721 Z: 9 6.087 1.771 0.446 0.450 0.750 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 5.432 1.480 0.392 0.363 1.000 0.667 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 3.863 1.301 0.555 0.509 0.800 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 18 28.485 2.092 0.769 0.694 1.000 0.765 CA 1.564 18 residues pruned to eliminate duplicates Z: 14 22.459 1.916 1.069 0.904 0.923 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 6 3.332 1.780 0.768 0.835 0.800 0.800 CB 0.444 Z: 33 12.947 1.870 0.444 0.403 0.844 0.406 CB 1.112 32 residues pruned to eliminate duplicates Z: 22 14.646 1.831 0.520 0.577 0.905 0.476 CB 1.179 36 residues pruned to eliminate duplicates Z: 6 8.150 1.794 0.532 0.649 0.800 0.800 O 1.442 Z: 17 26.950 1.883 0.933 0.887 1.000 0.812 CB 1.335 17 residues pruned to eliminate duplicates Z: 10 12.824 1.857 0.474 0.691 0.889 0.444 CB 1.476 10 residues pruned to eliminate duplicates Z: 39 22.382 1.973 0.574 0.446 0.895 0.632 CA 1.380 39 residues pruned to eliminate duplicates Z: 13 8.903 1.581 0.584 0.456 0.833 0.583 CB 1.288 13 residues pruned to eliminate duplicates 6 1.614 1.339 0.550 0.299 0.600 0.400 CA 0.726 ? Z: 6 3.344 1.786 0.120 0.312 0.800 0.600 CB 1.152 Z: 10 4.662 1.688 0.597 0.329 0.667 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 33 27.887 2.071 0.533 0.629 0.938 0.625 CB 1.467 33 residues pruned to eliminate duplicates Z: 7 4.027 1.639 -0.064 0.533 0.833 0.500 CB 1.245 Z: 17 26.212 2.048 0.528 0.911 1.000 0.812 CA 1.483 17 residues pruned to eliminate duplicates Z: 8 5.909 1.684 0.664 0.842 1.000 1.000 CB 0.594 Z: 6 3.132 1.603 0.549 0.422 0.600 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 50 43.668 2.098 0.958 0.586 0.980 0.612 CB 1.428 54 residues pruned to eliminate duplicates Z: 15 23.826 2.055 0.505 0.929 1.000 0.929 CA 1.441 15 residues pruned to eliminate duplicates Z: 6 3.160 1.795 0.096 0.335 0.800 0.400 CA 1.074 Z: 19 36.777 2.030 1.032 0.922 1.000 0.833 CB 1.478 19 residues pruned to eliminate duplicates Z: 18 27.310 2.096 0.735 0.663 1.000 0.824 CA 1.566 18 residues pruned to eliminate duplicates Z: 11 6.245 1.745 0.279 0.411 0.700 0.500 CB 1.388 Z: 8 6.641 1.792 0.281 0.491 1.000 0.714 CB 1.103 Z: 13 12.436 1.599 0.779 0.749 0.833 0.417 CA 1.213 13 residues pruned to eliminate duplicates Z: 7 4.716 1.742 0.178 0.628 0.833 0.667 CB 0.998 Z: 9 4.978 1.477 0.732 0.472 0.875 0.625 CB 0.809 9 residues pruned to eliminate duplicates Z: 27 22.237 2.035 0.628 0.709 0.885 0.654 CB 1.231 27 residues pruned to eliminate duplicates Z: 8 2.057 1.643 0.405 0.347 0.714 0.429 CB 0.557 Z: 36 39.718 2.087 0.786 0.688 1.000 0.857 CA 1.516 36 residues pruned to eliminate duplicates Z: 12 6.609 1.591 0.269 0.453 0.818 0.727 CB 1.266 9 residues pruned to eliminate duplicates Z: 13 3.164 1.444 0.343 0.258 0.833 0.417 CB 0.745 Z: 11 9.080 1.484 0.307 0.756 1.000 0.500 O 1.178 10 residues pruned to eliminate duplicates Z: 61 37.039 1.979 0.814 0.566 0.900 0.667 CB 1.389 56 residues pruned to eliminate duplicates Z: 11 3.906 1.413 0.485 0.312 0.900 0.400 CB 0.805 Z: 15 17.509 2.101 0.362 0.849 0.929 0.857 CA 1.306 15 residues pruned to eliminate duplicates Z: 19 33.399 2.064 0.841 0.946 1.000 0.833 CB 1.432 19 residues pruned to eliminate duplicates Z: 14 11.199 1.912 0.489 0.487 0.923 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 24 20.169 1.902 0.619 0.630 0.913 0.783 CB 1.323 24 residues pruned to eliminate duplicates Z: 7 4.402 1.548 0.599 0.364 0.833 0.333 N 1.008 Z: 7 6.078 1.748 0.170 0.407 1.000 0.500 CA 1.337 7 residues pruned to eliminate duplicates Z: 10 5.777 1.469 -0.081 0.693 1.000 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 6 3.342 1.764 0.438 0.789 1.000 0.800 CB 0.457 Z: 7 3.354 1.830 0.157 0.558 0.833 0.500 CB 0.733 Z: 8 7.386 1.901 0.657 0.401 0.857 0.429 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 4.833 1.529 0.665 0.506 0.800 0.600 CB 1.055 Z: 6 2.010 1.714 0.306 0.415 0.600 0.600 CB 0.732 6 residues pruned to eliminate duplicates Z: 13 13.347 2.048 0.393 0.680 1.000 0.750 CA 1.144 13 residues pruned to eliminate duplicates Z: 72 34.989 1.988 0.562 0.543 0.930 0.690 CB 1.380 74 residues pruned to eliminate duplicates Z: 10 5.411 1.381 0.485 0.377 0.889 0.556 N 1.129 9 residues pruned to eliminate duplicates Z: 8 5.678 1.532 0.384 0.333 1.000 0.571 N 1.216 Z: 6 3.107 1.479 0.039 0.448 0.800 0.800 C 1.193 Z: 34 23.703 1.964 0.711 0.445 0.909 0.606 CB 1.429 34 residues pruned to eliminate duplicates Z: 8 7.344 1.580 0.324 0.755 0.857 0.714 CB 1.234 10 residues pruned to eliminate duplicates Z: 7 3.165 1.757 0.386 0.249 0.667 0.333 CB 1.063 4 residues pruned to eliminate duplicates Z: 9 6.544 1.667 0.609 0.345 0.750 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 28 16.465 1.924 0.670 0.445 0.815 0.481 CB 1.281 28 residues pruned to eliminate duplicates Z: 8 3.353 1.958 0.215 0.204 0.571 0.286 CB 1.324 8 residues pruned to eliminate duplicates Z: 7 6.350 1.854 0.520 0.384 0.833 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 2.320 1.274 0.452 0.372 0.889 0.444 N 0.540 Z: 24 10.666 1.719 0.476 0.414 0.826 0.478 CB 1.162 20 residues pruned to eliminate duplicates Z: 13 10.260 1.621 0.540 0.624 0.917 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 21 12.627 1.875 0.390 0.410 0.900 0.550 CB 1.322 24 residues pruned to eliminate duplicates Z: 26 10.311 1.599 0.578 0.401 0.840 0.440 CB 1.080 30 residues pruned to eliminate duplicates Z: 26 21.307 1.820 0.857 0.572 0.880 0.720 CB 1.337 26 residues pruned to eliminate duplicates Z: 14 19.414 2.051 0.656 0.492 1.000 0.385 CA 1.598 14 residues pruned to eliminate duplicates Z: 12 3.661 1.862 0.728 0.333 0.636 0.364 CB 0.647 12 residues pruned to eliminate duplicates Z: 19 5.171 1.554 0.443 0.279 0.722 0.278 CB 0.966 10 residues pruned to eliminate duplicates Z: 14 26.272 2.060 0.959 0.877 1.000 1.000 CA 1.311 14 residues pruned to eliminate duplicates Z: 15 4.328 1.774 0.196 0.249 0.714 0.357 CB 1.019 15 residues pruned to eliminate duplicates Z: 8 6.655 1.690 0.706 0.476 0.857 0.857 CB 1.043 Z: 15 24.871 2.001 0.671 0.918 1.000 0.929 CB 1.402 16 residues pruned to eliminate duplicates Z: 13 5.862 1.889 0.145 0.437 0.833 0.417 CB 1.001 13 residues pruned to eliminate duplicates Z: 10 6.807 1.587 0.423 0.502 0.778 0.667 CA 1.289 10 residues pruned to eliminate duplicates Z: 7 2.976 1.477 0.708 0.409 0.667 0.333 CA 0.795 Z: 11 5.033 1.583 0.548 0.509 0.700 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 9 9.020 1.872 0.404 0.551 0.875 0.750 CB 1.319 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.088 1.716 0.798 0.462 0.750 0.500 CB 1.285 Z: 7 7.337 1.514 0.750 0.448 1.000 0.333 CB 1.192 7 residues pruned to eliminate duplicates Z: 8 11.821 1.819 1.184 0.639 0.857 0.571 CB 1.152 9 residues pruned to eliminate duplicates Z: 14 21.552 2.070 0.478 0.827 0.923 0.769 CA 1.596 14 residues pruned to eliminate duplicates Z: 33 17.371 1.936 0.495 0.501 0.906 0.531 CB 1.169 35 residues pruned to eliminate duplicates Z: 13 20.072 1.965 0.537 0.871 1.000 0.750 CA 1.399 13 residues pruned to eliminate duplicates Z: 23 15.829 1.805 0.534 0.531 0.909 0.773 CA 1.300 26 residues pruned to eliminate duplicates Z: 14 21.184 1.905 0.664 0.873 1.000 0.846 CA 1.351 14 residues pruned to eliminate duplicates Z: 16 21.951 1.965 0.677 0.704 1.000 0.667 CB 1.428 24 residues pruned to eliminate duplicates Z: 14 18.800 1.816 0.668 0.835 1.000 0.769 CA 1.290 14 residues pruned to eliminate duplicates Z: 32 15.323 1.828 0.500 0.516 0.839 0.581 CB 1.178 32 residues pruned to eliminate duplicates Z: 39 32.119 2.043 0.630 0.571 1.000 0.684 CB 1.461 39 residues pruned to eliminate duplicates Z: 44 27.628 1.950 0.643 0.544 0.907 0.628 CB 1.389 44 residues pruned to eliminate duplicates Z: 25 21.326 1.984 0.576 0.678 0.958 0.625 CB 1.233 23 residues pruned to eliminate duplicates Z: 13 23.143 2.007 0.618 0.863 1.000 0.750 CA 1.509 13 residues pruned to eliminate duplicates Z: 39 15.220 1.886 0.433 0.490 0.868 0.553 CB 1.063 39 residues pruned to eliminate duplicates Z: 25 15.954 1.887 0.486 0.581 0.833 0.583 CB 1.289 25 residues pruned to eliminate duplicates Z: 41 18.524 1.895 0.505 0.484 0.825 0.475 CB 1.266 41 residues pruned to eliminate duplicates Z: 45 25.937 1.980 0.646 0.514 0.886 0.523 CB 1.335 45 residues pruned to eliminate duplicates Z: 27 16.805 1.955 0.629 0.568 0.846 0.538 CB 1.145 27 residues pruned to eliminate duplicates Z: 23 19.869 2.008 0.630 0.655 0.818 0.636 CB 1.370 23 residues pruned to eliminate duplicates Z: 19 23.607 2.102 0.544 0.485 1.000 0.889 CB 1.741 19 residues pruned to eliminate duplicates Z: 21 26.316 2.066 0.726 0.499 1.000 0.800 CA 1.652 21 residues pruned to eliminate duplicates Z: 21 24.109 2.063 0.677 0.485 0.950 0.700 CA 1.665 21 residues pruned to eliminate duplicates Z: 21 24.051 1.987 0.713 0.532 1.000 0.750 CA 1.530 21 residues pruned to eliminate duplicates Z: 51 27.346 1.931 0.621 0.522 0.900 0.520 CB 1.343 51 residues pruned to eliminate duplicates Z: 19 19.524 2.065 0.779 0.462 0.889 0.667 CB 1.465 19 residues pruned to eliminate duplicates Z: 18 21.121 2.105 0.768 0.485 0.882 0.647 CA 1.583 18 residues pruned to eliminate duplicates Z: 54 34.767 2.049 0.608 0.529 0.943 0.623 CB 1.493 54 residues pruned to eliminate duplicates Z: 19 21.742 2.048 0.630 0.476 0.944 0.667 CB 1.665 19 residues pruned to eliminate duplicates Z: 21 25.673 2.032 0.747 0.557 1.000 0.750 CA 1.530 21 residues pruned to eliminate duplicates Z: 22 25.012 1.974 0.901 0.515 0.952 0.667 CA 1.504 22 residues pruned to eliminate duplicates Z: 22 20.207 1.975 0.744 0.426 0.905 0.667 CA 1.528 22 residues pruned to eliminate duplicates Z: 21 24.964 2.070 0.846 0.497 0.900 0.550 CA 1.628 21 residues pruned to eliminate duplicates Z: 18 26.426 2.057 0.876 0.510 1.000 0.824 CA 1.644 18 residues pruned to eliminate duplicates Z: 23 23.306 2.034 0.771 0.443 0.909 0.727 CB 1.608 23 residues pruned to eliminate duplicates Z: 22 22.242 2.019 0.725 0.463 0.952 0.476 CB 1.520 22 residues pruned to eliminate duplicates Z: 21 24.241 1.975 0.884 0.489 0.950 0.700 CA 1.551 21 residues pruned to eliminate duplicates Z: 22 23.063 2.064 0.744 0.487 0.905 0.619 CB 1.565 22 residues pruned to eliminate duplicates Z: 20 25.618 2.083 0.829 0.488 0.947 0.474 CA 1.649 20 residues pruned to eliminate duplicates Z: 10 9.353 2.090 0.471 0.395 0.889 0.111 CB 1.275 8 residues pruned to eliminate duplicates Z: 15 13.470 2.159 0.292 0.706 0.857 0.500 CA 1.248 15 residues pruned to eliminate duplicates Z: 27 15.227 2.082 0.427 0.460 0.808 0.500 CB 1.297 27 residues pruned to eliminate duplicates Z: 24 21.382 2.192 0.573 0.529 0.870 0.565 CB 1.446 24 residues pruned to eliminate duplicates Z: 26 16.184 2.137 0.501 0.480 0.840 0.600 CB 1.226 26 residues pruned to eliminate duplicates Z: 26 24.731 2.210 0.556 0.582 0.920 0.560 CB 1.445 26 residues pruned to eliminate duplicates Z: 26 19.552 2.101 0.451 0.578 0.880 0.560 CB 1.351 26 residues pruned to eliminate duplicates Z: 17 24.963 2.249 0.733 0.734 0.875 0.688 CA 1.483 17 residues pruned to eliminate duplicates Z: 20 20.061 2.129 0.696 0.670 0.737 0.632 CA 1.478 20 residues pruned to eliminate duplicates Z: 19 25.213 2.261 0.563 0.716 1.000 0.833 CA 1.383 19 residues pruned to eliminate duplicates Z: 18 24.128 2.256 0.630 0.689 0.941 0.588 CA 1.423 18 residues pruned to eliminate duplicates Z: 27 23.598 2.235 0.575 0.574 0.846 0.500 CB 1.447 27 residues pruned to eliminate duplicates Z: 19 24.261 2.248 0.601 0.720 0.944 0.722 CA 1.379 19 residues pruned to eliminate duplicates Z: 28 23.011 2.194 0.610 0.554 0.815 0.593 CB 1.459 28 residues pruned to eliminate duplicates Z: 27 25.960 2.223 0.606 0.578 0.923 0.538 CB 1.433 27 residues pruned to eliminate duplicates Z: 22 24.486 2.148 0.641 0.615 0.857 0.571 CA 1.586 22 residues pruned to eliminate duplicates Z: 18 28.721 2.258 0.918 0.715 0.882 0.706 CA 1.500 18 residues pruned to eliminate duplicates Z: 18 24.837 2.138 0.667 0.762 1.000 0.647 CA 1.339 17 residues pruned to eliminate duplicates 7 1.855 1.257 0.292 0.437 1.000 0.500 CA 0.498 ? Z: 13 9.963 1.788 0.357 0.556 0.917 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 21 17.354 1.811 0.506 0.542 1.000 0.500 CB 1.364 21 residues pruned to eliminate duplicates Z: 16 13.171 1.870 0.601 0.444 0.933 0.600 CB 1.289 16 residues pruned to eliminate duplicates Z: 21 16.389 1.793 0.565 0.515 0.950 0.500 CB 1.355 21 residues pruned to eliminate duplicates Z: 14 10.570 1.775 0.729 0.510 0.846 0.692 CB 1.118 14 residues pruned to eliminate duplicates Z: 26 14.126 1.785 0.357 0.494 0.960 0.480 CB 1.222 26 residues pruned to eliminate duplicates Z: 20 15.018 1.841 0.586 0.420 0.895 0.368 CA 1.434 20 residues pruned to eliminate duplicates Z: 26 10.845 1.788 0.430 0.425 0.760 0.240 CB 1.206 26 residues pruned to eliminate duplicates Z: 33 19.232 1.826 0.545 0.493 0.906 0.531 CB 1.340 43 residues pruned to eliminate duplicates Z: 16 11.640 1.753 0.603 0.655 0.933 0.600 CA 0.992 16 residues pruned to eliminate duplicates Z: 32 11.192 1.790 0.192 0.433 0.839 0.548 CB 1.204 32 residues pruned to eliminate duplicates Z: 27 16.612 1.804 0.430 0.576 0.885 0.615 CB 1.326 27 residues pruned to eliminate duplicates Z: 36 18.648 1.823 0.552 0.521 0.914 0.514 CB 1.193 36 residues pruned to eliminate duplicates Z: 23 18.292 1.834 0.478 0.599 1.000 0.591 CB 1.309 23 residues pruned to eliminate duplicates Z: 25 15.764 1.844 0.587 0.501 0.875 0.583 CB 1.255 25 residues pruned to eliminate duplicates Z: 24 17.904 1.865 0.414 0.591 0.957 0.739 CB 1.357 24 residues pruned to eliminate duplicates Z: 26 17.747 1.816 0.485 0.543 0.920 0.560 CB 1.371 26 residues pruned to eliminate duplicates Z: 6 4.552 1.584 0.577 0.495 0.800 0.600 CA 1.024 6 residues pruned to eliminate duplicates Z: 8 6.142 1.629 0.469 0.591 0.714 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 36 40.209 2.113 0.792 0.692 1.000 0.771 CB 1.506 36 residues pruned to eliminate duplicates Z: 36 41.198 2.129 0.977 0.650 0.943 0.743 CB 1.526 36 residues pruned to eliminate duplicates Z: 38 36.637 2.066 0.806 0.654 0.973 0.703 CB 1.438 38 residues pruned to eliminate duplicates Z: 37 40.529 2.107 0.761 0.702 1.000 0.833 CB 1.514 37 residues pruned to eliminate duplicates Z: 44 29.034 1.962 0.694 0.619 0.860 0.698 CB 1.384 44 residues pruned to eliminate duplicates Z: 39 33.214 2.062 0.688 0.614 0.974 0.658 CB 1.428 39 residues pruned to eliminate duplicates Z: 39 34.757 2.070 0.732 0.673 0.921 0.789 CA 1.455 39 residues pruned to eliminate duplicates Z: 43 34.952 2.023 0.755 0.623 0.952 0.667 CB 1.420 43 residues pruned to eliminate duplicates Z: 40 32.969 2.073 0.745 0.620 0.923 0.615 CB 1.412 40 residues pruned to eliminate duplicates Z: 31 19.772 1.979 0.763 0.496 0.800 0.500 CB 1.298 31 residues pruned to eliminate duplicates Z: 37 34.466 2.042 0.847 0.657 0.944 0.750 CA 1.393 37 residues pruned to eliminate duplicates Z: 40 28.257 2.023 0.531 0.631 0.949 0.692 CB 1.361 40 residues pruned to eliminate duplicates Z: 42 32.855 2.005 0.865 0.591 0.902 0.585 CA 1.394 42 residues pruned to eliminate duplicates Z: 39 36.287 2.096 0.649 0.669 0.974 0.763 CA 1.497 39 residues pruned to eliminate duplicates Z: 54 39.885 2.074 0.839 0.610 0.925 0.660 CB 1.400 54 residues pruned to eliminate duplicates Z: 42 29.929 1.977 0.740 0.573 0.927 0.659 CA 1.366 42 residues pruned to eliminate duplicates Z: 38 39.565 2.092 0.873 0.650 0.973 0.730 CA 1.483 38 residues pruned to eliminate duplicates Z: 38 39.841 2.091 0.858 0.659 0.973 0.676 CA 1.494 38 residues pruned to eliminate duplicates Z: 41 35.724 2.004 0.867 0.612 0.925 0.750 CA 1.468 41 residues pruned to eliminate duplicates Z: 36 38.899 2.122 0.804 0.675 1.000 0.743 CA 1.462 36 residues pruned to eliminate duplicates Z: 57 37.098 2.070 0.656 0.566 0.929 0.571 CB 1.461 57 residues pruned to eliminate duplicates Z: 36 37.805 2.066 0.985 0.610 0.943 0.571 CB 1.489 36 residues pruned to eliminate duplicates Z: 40 39.690 2.047 0.853 0.645 1.000 0.718 CA 1.464 40 residues pruned to eliminate duplicates Z: 43 31.753 2.004 0.807 0.590 0.857 0.619 CB 1.447 43 residues pruned to eliminate duplicates Z: 62 42.473 2.051 0.786 0.568 0.951 0.721 CA 1.462 62 residues pruned to eliminate duplicates Z: 41 39.121 2.051 0.920 0.645 0.950 0.600 CB 1.444 41 residues pruned to eliminate duplicates Z: 38 39.332 2.091 0.912 0.687 0.946 0.730 CB 1.440 38 residues pruned to eliminate duplicates Z: 41 31.928 2.003 0.837 0.564 0.925 0.600 CB 1.394 41 residues pruned to eliminate duplicates Z: 26 28.986 2.093 0.944 0.708 0.920 0.640 CB 1.282 26 residues pruned to eliminate duplicates Z: 37 36.953 2.071 0.882 0.637 0.972 0.639 CA 1.430 37 residues pruned to eliminate duplicates Z: 54 37.844 2.026 0.805 0.572 0.962 0.660 CB 1.378 54 residues pruned to eliminate duplicates Z: 51 40.890 2.090 0.797 0.587 0.940 0.660 CB 1.506 51 residues pruned to eliminate duplicates Z: 53 37.485 2.036 0.890 0.556 0.942 0.558 CB 1.358 53 residues pruned to eliminate duplicates Z: 53 35.756 2.028 0.823 0.559 0.942 0.654 CB 1.344 53 residues pruned to eliminate duplicates Z: 17 14.315 2.021 0.877 0.407 0.938 0.438 CB 1.109 17 residues pruned to eliminate duplicates Z: 51 35.985 2.065 0.940 0.555 0.900 0.540 CB 1.338 51 residues pruned to eliminate duplicates Z: 11 7.295 1.994 0.856 0.383 0.900 0.300 CB 0.785 11 residues pruned to eliminate duplicates Z: 17 17.630 2.040 0.890 0.460 0.875 0.500 CB 1.360 17 residues pruned to eliminate duplicates Z: 17 13.251 1.966 0.862 0.479 0.812 0.375 CB 1.138 17 residues pruned to eliminate duplicates Z: 18 18.150 2.048 0.825 0.491 0.882 0.588 CB 1.346 18 residues pruned to eliminate duplicates Z: 18 15.313 2.001 0.953 0.486 0.882 0.588 CB 1.092 18 residues pruned to eliminate duplicates Z: 53 43.898 2.066 0.960 0.581 0.962 0.596 CB 1.446 53 residues pruned to eliminate duplicates Z: 55 36.556 1.994 0.983 0.558 0.926 0.574 CB 1.285 55 residues pruned to eliminate duplicates Z: 30 16.943 1.952 0.832 0.378 0.862 0.483 CB 1.163 30 residues pruned to eliminate duplicates Z: 56 40.411 2.042 0.838 0.567 0.945 0.727 CB 1.440 56 residues pruned to eliminate duplicates Z: 23 15.224 1.961 0.711 0.399 0.864 0.500 CB 1.246 23 residues pruned to eliminate duplicates Z: 20 6.890 1.706 0.475 0.292 0.789 0.105 CB 1.005 20 residues pruned to eliminate duplicates Z: 22 10.832 1.911 0.334 0.320 0.905 0.333 CB 1.250 22 residues pruned to eliminate duplicates Z: 23 12.918 1.894 0.478 0.385 0.864 0.455 CB 1.287 23 residues pruned to eliminate duplicates Z: 39 22.534 1.952 0.762 0.502 0.868 0.447 CB 1.221 39 residues pruned to eliminate duplicates Z: 26 13.913 1.843 0.730 0.380 0.920 0.400 CB 1.078 26 residues pruned to eliminate duplicates Z: 42 12.687 1.742 0.523 0.372 0.878 0.366 CB 0.975 42 residues pruned to eliminate duplicates Z: 11 8.157 1.914 0.621 0.314 0.900 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 30 18.075 1.975 0.750 0.436 0.897 0.586 CB 1.157 30 residues pruned to eliminate duplicates Z: 87 37.449 1.995 0.603 0.572 0.895 0.640 CB 1.316 97 residues pruned to eliminate duplicates Z: 31 20.481 2.008 0.554 0.612 0.833 0.767 CB 1.293 31 residues pruned to eliminate duplicates Z: 30 23.308 2.065 0.454 0.642 0.966 0.724 CB 1.308 30 residues pruned to eliminate duplicates Z: 60 38.463 1.997 0.851 0.629 0.898 0.593 CB 1.336 60 residues pruned to eliminate duplicates Z: 33 25.206 1.977 0.663 0.706 0.906 0.688 CB 1.241 27 residues pruned to eliminate duplicates Z: 19 31.549 2.067 0.898 0.886 0.944 0.833 CB 1.448 19 residues pruned to eliminate duplicates Z: 25 26.538 2.016 0.836 0.656 0.917 0.792 CB 1.381 25 residues pruned to eliminate duplicates Z: 33 24.678 1.982 0.719 0.622 0.938 0.656 CB 1.217 33 residues pruned to eliminate duplicates Z: 27 24.663 1.965 0.667 0.652 0.923 0.654 CB 1.390 27 residues pruned to eliminate duplicates Z: 33 23.620 2.009 0.549 0.641 0.906 0.719 CB 1.298 33 residues pruned to eliminate duplicates Z: 48 25.717 1.979 0.649 0.522 0.894 0.574 CB 1.258 48 residues pruned to eliminate duplicates Z: 49 31.532 2.029 0.720 0.550 0.896 0.667 CB 1.386 50 residues pruned to eliminate duplicates Z: 19 34.316 2.078 0.814 0.936 1.000 0.944 CB 1.495 19 residues pruned to eliminate duplicates Z: 30 24.344 2.034 0.783 0.624 0.897 0.724 CB 1.237 30 residues pruned to eliminate duplicates Z: 30 27.861 2.057 0.875 0.633 0.966 0.828 CB 1.226 30 residues pruned to eliminate duplicates Z: 30 27.467 2.037 0.827 0.632 0.931 0.724 CB 1.300 30 residues pruned to eliminate duplicates Z: 21 27.485 2.070 0.800 0.795 0.900 0.800 CB 1.415 21 residues pruned to eliminate duplicates Z: 26 29.093 2.119 0.862 0.702 0.880 0.720 CB 1.395 26 residues pruned to eliminate duplicates Z: 32 30.241 2.033 0.783 0.659 0.935 0.613 CB 1.382 31 residues pruned to eliminate duplicates Z: 19 31.791 2.134 1.006 0.829 0.944 0.778 CB 1.395 19 residues pruned to eliminate duplicates Z: 31 28.028 2.049 0.731 0.653 0.967 0.733 CB 1.294 31 residues pruned to eliminate duplicates Z: 33 23.887 2.005 0.609 0.645 0.906 0.688 CB 1.262 33 residues pruned to eliminate duplicates Z: 36 15.738 1.871 0.523 0.457 0.829 0.629 CB 1.177 36 residues pruned to eliminate duplicates Z: 12 6.027 1.788 0.554 0.382 0.727 0.364 CB 1.020 11 residues pruned to eliminate duplicates 6 1.217 1.353 -0.079 0.261 0.600 0.400 CB 0.956 ? Z: 7 3.135 1.385 1.045 0.405 0.833 0.500 CA 0.599 4 residues pruned to eliminate duplicates Z: 6 3.041 1.765 0.014 0.418 1.000 0.600 CB 0.828 6 residues pruned to eliminate duplicates Z: 9 4.831 1.919 0.384 0.066 0.875 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 9 2.584 1.849 0.365 0.118 0.750 0.500 CB 0.782 9 residues pruned to eliminate duplicates Z: 8 5.889 1.900 0.466 0.185 0.857 0.571 CA 1.361 7 residues pruned to eliminate duplicates Z: 10 4.163 1.302 0.449 0.343 0.889 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 22 11.182 1.939 0.527 0.415 0.762 0.524 CB 1.182 22 residues pruned to eliminate duplicates Z: 23 10.962 1.926 0.379 0.385 0.818 0.409 CB 1.216 23 residues pruned to eliminate duplicates Z: 14 12.582 1.980 0.604 0.431 0.846 0.615 CB 1.395 14 residues pruned to eliminate duplicates Z: 20 12.833 1.767 0.743 0.437 0.947 0.632 CB 1.077 20 residues pruned to eliminate duplicates Z: 20 12.823 1.888 0.681 0.368 0.842 0.421 CB 1.269 20 residues pruned to eliminate duplicates Z: 13 10.525 1.865 0.767 0.436 0.833 0.500 CB 1.182 13 residues pruned to eliminate duplicates Z: 16 17.691 1.876 0.820 0.505 0.933 0.467 N 1.427 16 residues pruned to eliminate duplicates Z: 18 9.723 1.715 0.583 0.371 0.765 0.471 CB 1.304 29 residues pruned to eliminate duplicates Z: 12 8.273 1.743 0.558 0.429 0.818 0.545 CB 1.208 12 residues pruned to eliminate duplicates Z: 28 15.229 1.862 0.474 0.442 0.889 0.630 CB 1.275 28 residues pruned to eliminate duplicates Z: 34 17.194 1.923 0.549 0.420 0.879 0.424 CB 1.243 34 residues pruned to eliminate duplicates Z: 7 5.020 1.830 -0.044 0.448 0.833 0.500 CB 1.483 7 residues pruned to eliminate duplicates Z: 31 13.579 1.900 0.452 0.349 0.833 0.467 CB 1.270 31 residues pruned to eliminate duplicates Z: 17 14.692 1.880 0.640 0.328 0.938 0.375 CA 1.535 29 residues pruned to eliminate duplicates Z: 8 2.860 1.164 1.067 0.275 0.714 0.286 C 0.812 8 residues pruned to eliminate duplicates Z: 14 10.732 1.947 0.686 0.310 0.846 0.385 CB 1.323 14 residues pruned to eliminate duplicates Z: 23 15.048 1.902 0.877 0.388 1.000 0.364 CB 1.012 23 residues pruned to eliminate duplicates Z: 24 14.121 1.910 0.657 0.377 0.957 0.565 CB 1.108 24 residues pruned to eliminate duplicates Z: 15 7.705 1.869 0.580 0.319 0.714 0.357 CB 1.192 15 residues pruned to eliminate duplicates Z: 16 14.400 1.925 0.696 0.373 0.933 0.533 CB 1.397 16 residues pruned to eliminate duplicates Z: 14 9.462 1.897 0.536 0.301 0.846 0.385 CB 1.329 14 residues pruned to eliminate duplicates Z: 13 13.709 1.988 0.663 0.342 0.917 0.417 N 1.551 13 residues pruned to eliminate duplicates Z: 38 31.028 2.084 0.600 0.587 0.919 0.703 CB 1.531 40 residues pruned to eliminate duplicates Z: 6 3.885 1.500 0.719 0.298 0.800 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 37 26.551 2.056 0.629 0.514 0.944 0.667 CB 1.380 37 residues pruned to eliminate duplicates Z: 35 27.777 2.127 0.515 0.514 1.000 0.676 CB 1.457 35 residues pruned to eliminate duplicates Z: 39 32.287 2.089 0.615 0.578 0.974 0.632 CB 1.479 38 residues pruned to eliminate duplicates Z: 20 22.827 2.042 0.655 0.797 0.947 0.842 CA 1.261 20 residues pruned to eliminate duplicates Z: 35 26.680 2.090 0.456 0.544 1.000 0.647 CB 1.440 35 residues pruned to eliminate duplicates Z: 32 27.840 2.107 0.564 0.550 1.000 0.774 CA 1.444 32 residues pruned to eliminate duplicates Z: 41 24.528 2.006 0.515 0.544 0.925 0.575 CB 1.321 41 residues pruned to eliminate duplicates Z: 39 31.663 2.079 0.604 0.561 0.974 0.684 CB 1.490 40 residues pruned to eliminate duplicates Z: 16 25.293 2.110 0.782 0.874 0.933 0.733 CB 1.354 16 residues pruned to eliminate duplicates Z: 37 35.506 2.118 0.673 0.602 1.000 0.722 CB 1.516 37 residues pruned to eliminate duplicates Z: 38 32.247 2.058 0.763 0.549 0.973 0.757 CB 1.433 38 residues pruned to eliminate duplicates Z: 37 35.098 2.124 0.667 0.571 1.000 0.694 CB 1.543 37 residues pruned to eliminate duplicates Z: 29 30.157 2.164 0.838 0.591 0.893 0.714 CB 1.471 29 residues pruned to eliminate duplicates Z: 35 34.519 2.152 0.806 0.565 0.941 0.765 CB 1.520 35 residues pruned to eliminate duplicates Z: 37 32.693 2.101 0.650 0.568 0.972 0.722 CB 1.513 37 residues pruned to eliminate duplicates Z: 38 31.160 2.066 0.664 0.575 0.946 0.703 CA 1.465 38 residues pruned to eliminate duplicates Z: 38 35.353 2.090 0.819 0.560 0.973 0.730 CB 1.483 40 residues pruned to eliminate duplicates Z: 16 34.695 2.149 1.022 0.927 1.000 0.867 CB 1.445 16 residues pruned to eliminate duplicates Z: 38 37.227 2.116 0.800 0.578 0.973 0.649 CB 1.532 38 residues pruned to eliminate duplicates Z: 37 37.522 2.110 0.788 0.590 1.000 0.750 CA 1.521 37 residues pruned to eliminate duplicates Z: 71 40.367 2.091 0.746 0.514 0.914 0.557 CB 1.425 65 residues pruned to eliminate duplicates Z: 6 5.599 1.413 1.149 0.463 0.800 0.600 O 1.071 6 residues pruned to eliminate duplicates Z: 37 37.189 2.111 0.858 0.586 0.944 0.722 CB 1.541 37 residues pruned to eliminate duplicates Z: 40 29.720 2.072 0.793 0.483 0.923 0.564 CB 1.411 40 residues pruned to eliminate duplicates Z: 39 33.961 2.081 0.948 0.550 0.868 0.658 CB 1.490 39 residues pruned to eliminate duplicates Z: 46 26.784 1.999 0.714 0.450 0.889 0.644 CB 1.380 46 residues pruned to eliminate duplicates Z: 33 24.974 1.937 0.805 0.562 0.844 0.625 CB 1.409 28 residues pruned to eliminate duplicates Z: 7 5.246 1.579 0.539 0.467 0.833 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 27 20.143 1.897 0.663 0.645 0.808 0.577 CB 1.355 27 residues pruned to eliminate duplicates Z: 20 26.754 2.014 0.844 0.759 0.895 0.632 CB 1.467 20 residues pruned to eliminate duplicates Z: 23 21.683 1.966 0.799 0.719 0.818 0.636 CB 1.311 23 residues pruned to eliminate duplicates Z: 9 2.556 1.793 0.305 0.244 0.375 0.250 CB 1.384 9 residues pruned to eliminate duplicates Z: 21 20.465 1.978 0.769 0.730 0.800 0.650 CB 1.329 21 residues pruned to eliminate duplicates Z: 38 18.748 1.858 0.658 0.638 0.811 0.378 CB 1.084 46 residues pruned to eliminate duplicates Z: 22 24.452 1.973 0.803 0.731 0.905 0.714 CB 1.347 22 residues pruned to eliminate duplicates Z: 22 25.905 1.969 0.883 0.691 0.905 0.571 CB 1.414 22 residues pruned to eliminate duplicates Z: 23 22.677 1.904 0.779 0.687 0.864 0.545 CB 1.393 23 residues pruned to eliminate duplicates Z: 21 24.781 1.964 0.937 0.753 0.950 0.650 CB 1.223 21 residues pruned to eliminate duplicates Z: 29 23.883 1.983 0.644 0.631 0.893 0.536 CB 1.371 29 residues pruned to eliminate duplicates Z: 16 30.756 1.992 0.999 0.901 1.000 0.867 CB 1.424 16 residues pruned to eliminate duplicates Z: 26 18.121 1.893 0.858 0.577 0.840 0.480 CB 1.139 42 residues pruned to eliminate duplicates Z: 23 21.210 1.951 0.887 0.680 0.818 0.545 CB 1.272 23 residues pruned to eliminate duplicates Z: 23 24.857 1.975 1.000 0.655 0.909 0.727 CB 1.278 23 residues pruned to eliminate duplicates Z: 23 24.285 1.897 1.040 0.711 0.909 0.545 CB 1.216 23 residues pruned to eliminate duplicates Z: 23 20.365 1.965 0.997 0.676 0.864 0.636 CB 1.090 23 residues pruned to eliminate duplicates Z: 41 22.022 1.973 0.605 0.537 0.825 0.575 CB 1.286 39 residues pruned to eliminate duplicates Z: 20 17.766 1.910 0.826 0.688 0.842 0.737 CB 1.168 26 residues pruned to eliminate duplicates Z: 34 23.575 1.974 0.717 0.580 0.848 0.606 CB 1.321 34 residues pruned to eliminate duplicates Z: 18 11.220 1.939 0.440 0.369 0.882 0.412 CB 1.271 18 residues pruned to eliminate duplicates Z: 11 9.463 1.976 0.553 0.481 0.800 0.400 CB 1.243 11 residues pruned to eliminate duplicates Z: 16 13.555 2.011 0.615 0.392 0.867 0.400 CB 1.394 16 residues pruned to eliminate duplicates Z: 8 10.151 1.858 0.489 0.622 1.000 0.714 CB 1.236 8 residues pruned to eliminate duplicates Z: 18 13.137 1.837 0.690 0.432 0.882 0.471 CB 1.248 17 residues pruned to eliminate duplicates Z: 9 7.847 1.532 0.816 0.563 0.875 0.500 N 1.072 9 residues pruned to eliminate duplicates Z: 23 10.765 1.859 0.512 0.305 0.773 0.500 CB 1.313 23 residues pruned to eliminate duplicates Z: 18 7.786 1.727 0.829 0.289 0.706 0.294 CB 1.074 18 residues pruned to eliminate duplicates Z: 20 11.120 1.859 0.617 0.355 0.789 0.474 CB 1.258 20 residues pruned to eliminate duplicates Z: 18 9.556 1.715 0.583 0.413 0.882 0.529 CB 1.059 18 residues pruned to eliminate duplicates Z: 17 16.451 1.884 0.892 0.462 0.875 0.688 CB 1.371 18 residues pruned to eliminate duplicates Z: 6 4.691 1.305 1.044 0.469 1.000 1.000 CA 0.812 6 residues pruned to eliminate duplicates Z: 13 6.998 1.759 0.574 0.307 0.750 0.333 CB 1.205 13 residues pruned to eliminate duplicates Z: 24 7.407 1.710 0.583 0.243 0.696 0.435 CB 1.103 24 residues pruned to eliminate duplicates Z: 14 9.738 1.953 0.856 0.441 0.769 0.385 CB 1.029 14 residues pruned to eliminate duplicates Z: 15 6.949 1.827 0.911 0.385 0.571 0.429 CB 1.052 15 residues pruned to eliminate duplicates Z: 7 4.068 1.997 0.165 0.337 0.833 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 12 6.905 1.984 0.439 0.378 0.909 0.182 CB 0.914 12 residues pruned to eliminate duplicates Z: 33 15.964 1.960 0.489 0.460 0.938 0.469 CB 1.075 33 residues pruned to eliminate duplicates Z: 31 16.588 1.989 0.805 0.363 0.767 0.400 CB 1.274 31 residues pruned to eliminate duplicates Z: 16 7.514 1.910 0.732 0.392 0.800 0.467 CB 0.822 16 residues pruned to eliminate duplicates Z: 34 11.879 1.827 0.616 0.402 0.727 0.485 CB 1.067 34 residues pruned to eliminate duplicates Z: 35 18.229 1.994 0.591 0.355 0.853 0.500 CB 1.351 35 residues pruned to eliminate duplicates Z: 28 14.602 1.970 0.590 0.370 0.852 0.556 CB 1.210 28 residues pruned to eliminate duplicates Z: 33 17.190 1.947 0.515 0.377 0.938 0.469 CB 1.252 33 residues pruned to eliminate duplicates Z: 9 8.298 1.901 0.497 0.292 0.875 0.125 CB 1.488 Z: 8 6.306 1.765 0.798 0.428 0.857 0.429 N 0.944 17 residues pruned to eliminate duplicates Z: 21 16.122 2.045 0.660 0.420 0.850 0.400 CB 1.358 21 residues pruned to eliminate duplicates Z: 14 22.078 2.061 0.733 0.525 1.000 0.231 CB 1.673 14 residues pruned to eliminate duplicates Z: 13 18.295 2.133 0.536 0.482 1.000 0.333 CA 1.642 13 residues pruned to eliminate duplicates Z: 14 15.083 2.000 0.703 0.433 0.846 0.462 CB 1.556 14 residues pruned to eliminate duplicates Z: 25 16.297 2.041 0.448 0.413 0.917 0.417 CB 1.344 25 residues pruned to eliminate duplicates Z: 22 14.369 2.055 0.496 0.377 0.857 0.524 CB 1.357 22 residues pruned to eliminate duplicates Z: 24 18.522 1.958 0.577 0.446 0.826 0.609 N 1.600 24 residues pruned to eliminate duplicates Z: 15 15.222 2.032 0.621 0.350 0.929 0.500 CB 1.565 15 residues pruned to eliminate duplicates Z: 19 14.028 2.051 0.411 0.418 0.889 0.611 CB 1.400 19 residues pruned to eliminate duplicates Z: 28 21.299 1.979 0.646 0.433 0.926 0.630 CB 1.456 28 residues pruned to eliminate duplicates Z: 22 20.513 2.017 0.561 0.459 0.952 0.476 CB 1.556 22 residues pruned to eliminate duplicates Z: 25 16.470 1.978 0.607 0.415 0.917 0.625 CB 1.262 25 residues pruned to eliminate duplicates Z: 69 44.838 2.068 0.731 0.532 0.971 0.603 CB 1.516 84 residues pruned to eliminate duplicates Z: 6 5.240 1.635 0.913 0.425 1.000 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 56 34.561 2.071 0.632 0.550 0.909 0.673 CB 1.446 56 residues pruned to eliminate duplicates Z: 9 11.814 2.032 0.780 0.484 0.875 0.875 CB 1.341 9 residues pruned to eliminate duplicates Z: 11 10.113 1.955 0.732 0.397 0.800 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 11 9.965 1.935 0.524 0.382 0.800 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 19 13.663 1.910 0.666 0.416 0.889 0.722 CB 1.244 19 residues pruned to eliminate duplicates Z: 88 40.114 2.050 0.682 0.488 0.920 0.655 CB 1.373 85 residues pruned to eliminate duplicates Z: 6 3.287 1.638 0.473 0.334 1.000 0.600 CB 0.731 6 residues pruned to eliminate duplicates Z: 73 39.432 2.045 0.639 0.483 0.958 0.556 CB 1.472 75 residues pruned to eliminate duplicates Z: 6 4.037 1.406 0.795 0.373 0.800 0.600 CA 1.024 6 residues pruned to eliminate duplicates Z: 49 31.037 2.011 0.649 0.506 0.896 0.604 CB 1.499 49 residues pruned to eliminate duplicates Z: 30 30.855 2.026 0.654 0.630 0.931 0.793 CB 1.625 30 residues pruned to eliminate duplicates Z: 58 37.627 2.041 0.660 0.563 0.930 0.667 CB 1.488 58 residues pruned to eliminate duplicates Z: 51 34.712 2.055 0.590 0.624 0.900 0.760 CB 1.485 59 residues pruned to eliminate duplicates Z: 55 38.802 2.064 0.659 0.594 0.944 0.722 CB 1.492 55 residues pruned to eliminate duplicates Z: 47 37.480 2.077 0.677 0.595 0.957 0.696 CB 1.514 47 residues pruned to eliminate duplicates Z: 54 37.760 2.015 0.828 0.583 0.887 0.717 CB 1.466 54 residues pruned to eliminate duplicates Z: 47 37.181 2.113 0.605 0.627 0.935 0.761 CB 1.535 47 residues pruned to eliminate duplicates Z: 46 41.266 2.112 0.680 0.624 0.956 0.778 CB 1.614 46 residues pruned to eliminate duplicates Z: 49 36.045 2.076 0.639 0.586 0.938 0.750 CB 1.501 49 residues pruned to eliminate duplicates Z: 71 40.925 2.046 0.684 0.515 0.943 0.657 CB 1.483 71 residues pruned to eliminate duplicates Z: 46 39.839 2.109 0.749 0.597 0.978 0.711 CB 1.501 47 residues pruned to eliminate duplicates Z: 21 35.483 2.109 0.897 0.796 1.000 0.950 CA 1.530 21 residues pruned to eliminate duplicates Z: 47 37.217 2.101 0.657 0.604 0.957 0.696 CB 1.492 47 residues pruned to eliminate duplicates Z: 55 35.524 2.072 0.638 0.544 0.926 0.611 CB 1.473 55 residues pruned to eliminate duplicates Z: 45 41.774 2.129 0.800 0.632 0.977 0.727 CB 1.486 45 residues pruned to eliminate duplicates Z: 19 35.776 2.062 1.027 0.876 1.000 0.778 CB 1.466 19 residues pruned to eliminate duplicates Z: 34 31.947 2.085 0.835 0.566 1.000 0.636 CB 1.363 34 residues pruned to eliminate duplicates Z: 41 42.286 2.122 0.886 0.647 0.950 0.625 CB 1.534 41 residues pruned to eliminate duplicates Z: 42 36.550 2.093 0.852 0.589 0.927 0.610 CB 1.459 42 residues pruned to eliminate duplicates Z: 45 44.082 2.125 0.864 0.604 0.955 0.636 CB 1.592 45 residues pruned to eliminate duplicates Z: 47 36.230 2.091 0.777 0.556 0.935 0.630 CB 1.457 47 residues pruned to eliminate duplicates Z: 77 38.752 2.090 0.634 0.522 0.921 0.645 CB 1.382 77 residues pruned to eliminate duplicates Z: 75 38.962 2.076 0.704 0.524 0.919 0.622 CB 1.361 75 residues pruned to eliminate duplicates Z: 56 38.946 2.058 0.792 0.556 0.927 0.600 CB 1.454 56 residues pruned to eliminate duplicates Z: 47 37.966 2.120 0.677 0.614 0.913 0.652 CB 1.549 47 residues pruned to eliminate duplicates Z: 58 43.708 2.101 0.787 0.560 0.982 0.684 CB 1.481 57 residues pruned to eliminate duplicates Z: 18 36.827 2.188 0.870 0.900 1.000 0.765 CA 1.559 18 residues pruned to eliminate duplicates Z: 49 41.029 2.061 0.829 0.591 0.979 0.604 CB 1.471 49 residues pruned to eliminate duplicates Z: 57 44.161 2.100 0.773 0.605 0.982 0.732 CB 1.461 57 residues pruned to eliminate duplicates Z: 21 21.389 1.905 0.979 0.688 0.900 0.650 CA 1.187 21 residues pruned to eliminate duplicates Z: 28 37.233 2.203 0.944 0.643 0.963 0.741 CB 1.521 28 residues pruned to eliminate duplicates Z: 55 34.442 2.002 0.825 0.536 0.907 0.574 CB 1.364 55 residues pruned to eliminate duplicates Z: 45 37.621 2.067 0.840 0.601 0.909 0.659 CB 1.490 45 residues pruned to eliminate duplicates Z: 56 39.991 2.067 0.837 0.539 0.964 0.618 CB 1.418 56 residues pruned to eliminate duplicates Z: 6 3.969 1.723 0.282 0.612 0.600 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 25 23.908 2.059 0.590 0.577 0.958 0.625 CA 1.444 25 residues pruned to eliminate duplicates Z: 16 23.388 2.074 0.694 0.843 1.000 0.800 CA 1.280 16 residues pruned to eliminate duplicates Z: 22 25.063 2.088 0.727 0.612 0.952 0.619 CA 1.431 22 residues pruned to eliminate duplicates Z: 23 27.958 2.098 0.731 0.621 1.000 0.636 CA 1.465 23 residues pruned to eliminate duplicates Z: 23 27.178 2.054 0.799 0.598 1.000 0.500 CA 1.429 23 residues pruned to eliminate duplicates Z: 33 20.885 1.996 0.508 0.502 0.875 0.656 CA 1.399 33 residues pruned to eliminate duplicates Z: 16 24.408 2.116 0.714 0.712 0.933 0.800 CA 1.536 23 residues pruned to eliminate duplicates Z: 16 25.460 2.034 0.752 0.900 1.000 1.000 CA 1.318 16 residues pruned to eliminate duplicates Z: 30 27.367 2.017 0.707 0.551 0.931 0.586 CA 1.508 24 residues pruned to eliminate duplicates Z: 15 26.719 2.087 0.769 0.939 1.000 1.000 CA 1.344 15 residues pruned to eliminate duplicates Z: 23 26.856 2.083 0.702 0.641 0.955 0.545 CA 1.484 23 residues pruned to eliminate duplicates Z: 29 25.387 2.025 0.693 0.532 0.929 0.643 CA 1.460 29 residues pruned to eliminate duplicates Z: 24 25.367 2.053 0.753 0.543 0.957 0.609 CA 1.474 24 residues pruned to eliminate duplicates Z: 22 30.517 2.099 0.885 0.652 0.952 0.667 CA 1.534 22 residues pruned to eliminate duplicates Z: 28 28.889 2.091 0.719 0.579 0.926 0.556 CA 1.547 28 residues pruned to eliminate duplicates Z: 29 27.965 2.064 0.777 0.534 0.929 0.607 CA 1.501 30 residues pruned to eliminate duplicates Z: 16 23.694 2.104 0.876 0.762 0.867 0.267 CA 1.417 16 residues pruned to eliminate duplicates Z: 28 25.511 2.055 0.749 0.527 0.889 0.630 CA 1.496 28 residues pruned to eliminate duplicates Z: 28 26.012 2.058 0.741 0.530 0.926 0.556 CA 1.465 28 residues pruned to eliminate duplicates Z: 25 28.511 2.074 0.797 0.589 0.958 0.542 CA 1.496 25 residues pruned to eliminate duplicates Z: 23 27.096 2.090 0.819 0.602 0.909 0.682 CA 1.517 23 residues pruned to eliminate duplicates Z: 24 29.547 2.096 0.856 0.613 0.957 0.609 CA 1.487 24 residues pruned to eliminate duplicates Z: 29 28.318 2.031 0.795 0.544 0.929 0.643 CA 1.514 29 residues pruned to eliminate duplicates Z: 33 25.150 1.992 0.771 0.453 0.906 0.625 CB 1.459 33 residues pruned to eliminate duplicates Z: 7 5.716 1.813 0.595 0.502 0.667 0.500 CB 1.208 Z: 7 5.582 1.664 0.210 0.837 0.833 0.500 CB 1.016 Z: 8 4.998 1.430 0.287 0.874 1.000 0.714 N 0.747 6 residues pruned to eliminate duplicates Z: 9 7.825 1.558 0.624 0.652 0.875 0.250 CA 1.085 9 residues pruned to eliminate duplicates Z: 6 3.638 1.552 0.035 0.751 1.000 0.800 CB 0.809 6 residues pruned to eliminate duplicates 447 residues left after pruning, divided into chains as follows: A: 7 B: 130 C: 7 D: 34 E: 110 F: 124 G: 29 H: 6 CC for partial structure against native data = 36.76 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.850, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.870, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.887, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.891, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.895, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.895, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.896, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2606 peaks > 0.5 sigma used to seed fragment search Space for about 948 unique residues taking solvent into account 573 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.311 2.198 0.797 0.830 0.938 0.812 CA 1.386 B: 16 27.192 2.261 0.597 0.871 0.933 0.733 CA 1.520 17 residues pruned to eliminate duplicates C: 20 26.283 1.940 0.653 0.895 0.947 0.684 CB 1.423 D: 17 30.243 2.225 0.631 0.931 1.000 0.875 CB 1.456 E: 19 23.471 2.002 0.409 0.887 1.000 0.944 CB 1.413 F: 17 30.862 2.067 0.951 0.919 1.000 0.812 CA 1.348 G: 14 23.123 2.115 0.538 0.909 1.000 0.846 CA 1.399 H: 41 26.744 2.065 0.612 0.476 0.875 0.675 CB 1.488 11 residues pruned to eliminate duplicates I: 17 24.890 2.130 0.840 0.876 0.875 0.688 CA 1.319 17 residues pruned to eliminate duplicates J: 61 37.944 2.037 0.691 0.528 0.900 0.617 CB 1.536 47 residues pruned to eliminate duplicates K: 16 32.388 2.106 0.978 0.882 1.000 0.800 CB 1.452 16 residues pruned to eliminate duplicates L: 9 6.726 1.632 0.458 0.698 0.875 0.750 CA 0.954 M: 17 25.077 1.931 0.560 0.940 1.000 0.938 CB 1.446 N: 16 34.276 2.050 1.121 0.908 0.933 0.600 CB 1.548 16 residues pruned to eliminate duplicates O: 19 27.596 2.014 1.129 0.792 0.889 0.333 CB 1.321 19 residues pruned to eliminate duplicates P: 20 28.369 1.947 0.709 0.881 1.000 0.579 CB 1.416 19 residues pruned to eliminate duplicates Q: 19 20.062 1.966 0.235 0.907 1.000 0.889 CB 1.384 19 residues pruned to eliminate duplicates R: 8 8.023 1.738 0.409 0.819 1.000 0.714 CB 0.939 S: 16 35.136 2.050 1.113 0.922 1.000 0.467 CB 1.473 17 residues pruned to eliminate duplicates T: 54 38.515 2.054 0.702 0.579 0.962 0.717 CB 1.458 56 residues pruned to eliminate duplicates U: 19 33.818 2.078 0.894 0.933 1.000 0.833 CB 1.413 19 residues pruned to eliminate duplicates V: 18 23.996 1.846 1.010 0.829 0.941 0.706 CA 1.254 15 residues pruned to eliminate duplicates W: 15 21.952 1.964 0.720 0.867 1.000 0.714 CA 1.270 18 residues pruned to eliminate duplicates X: 20 35.248 1.976 1.102 0.900 0.947 0.895 CB 1.468 19 residues pruned to eliminate duplicates Y: 15 33.628 2.341 0.722 0.880 1.000 0.714 CB 1.616 16 residues pruned to eliminate duplicates Z: 15 27.222 2.109 0.742 0.929 1.000 0.857 CA 1.386 15 residues pruned to eliminate duplicates Z: 21 25.274 1.913 0.544 0.878 1.000 0.750 CB 1.389 21 residues pruned to eliminate duplicates Z: 18 27.529 2.149 0.924 0.816 0.882 0.647 CA 1.390 18 residues pruned to eliminate duplicates Z: 17 26.979 2.165 0.626 0.904 0.938 0.812 CA 1.456 17 residues pruned to eliminate duplicates Z: 17 25.168 1.997 0.681 0.902 0.875 0.750 CB 1.528 16 residues pruned to eliminate duplicates Z: 19 29.840 2.076 0.705 0.913 1.000 0.833 CB 1.406 19 residues pruned to eliminate duplicates Z: 16 24.802 1.947 0.893 0.774 1.000 0.600 CA 1.364 16 residues pruned to eliminate duplicates Z: 14 20.687 1.862 0.753 0.831 0.923 0.615 CB 1.430 Z: 17 27.677 1.942 0.953 0.825 1.000 0.688 CA 1.377 16 residues pruned to eliminate duplicates Z: 15 30.973 2.224 0.747 0.873 1.000 0.786 CB 1.551 15 residues pruned to eliminate duplicates Z: 19 36.179 2.079 1.159 0.887 0.944 0.556 CB 1.451 19 residues pruned to eliminate duplicates Z: 75 43.917 2.069 0.809 0.479 0.946 0.554 CB 1.474 59 residues pruned to eliminate duplicates Z: 19 32.646 2.046 0.988 0.929 1.000 0.833 CB 1.324 19 residues pruned to eliminate duplicates Z: 15 30.842 2.009 0.884 0.904 1.000 0.929 CA 1.552 15 residues pruned to eliminate duplicates Z: 16 34.464 2.308 0.838 0.877 1.000 0.800 CA 1.523 15 residues pruned to eliminate duplicates Z: 15 20.366 1.986 0.594 0.869 0.929 0.714 CA 1.353 15 residues pruned to eliminate duplicates Z: 17 29.420 2.235 0.486 0.903 1.000 0.938 CA 1.579 17 residues pruned to eliminate duplicates Z: 7 7.702 1.763 1.062 0.561 0.833 0.500 CB 0.978 Z: 19 28.834 2.043 0.614 0.898 1.000 0.778 CB 1.474 19 residues pruned to eliminate duplicates Z: 19 33.452 2.088 1.026 0.889 0.944 0.722 CB 1.421 19 residues pruned to eliminate duplicates Z: 19 33.395 2.061 0.877 0.923 1.000 0.833 CB 1.431 19 residues pruned to eliminate duplicates Z: 16 36.287 2.048 1.046 0.937 1.000 0.600 CA 1.556 18 residues pruned to eliminate duplicates Z: 13 21.372 2.013 0.741 0.788 0.917 0.750 CA 1.492 14 residues pruned to eliminate duplicates Z: 17 26.155 2.240 0.579 0.786 0.938 0.812 CB 1.534 16 residues pruned to eliminate duplicates Z: 16 23.306 2.019 0.777 0.838 0.933 0.733 CA 1.343 16 residues pruned to eliminate duplicates Z: 19 29.346 2.027 0.660 0.925 1.000 0.778 CB 1.443 21 residues pruned to eliminate duplicates Z: 7 6.252 1.665 0.373 0.386 1.000 0.667 CB 1.259 Z: 60 31.565 2.018 0.593 0.516 0.881 0.610 CB 1.428 48 residues pruned to eliminate duplicates Z: 35 36.716 2.102 0.743 0.620 0.941 0.765 CB 1.630 35 residues pruned to eliminate duplicates Z: 11 8.854 1.866 0.766 0.377 0.700 0.500 CB 1.384 Z: 19 22.131 2.173 0.389 0.825 0.889 0.778 CA 1.467 19 residues pruned to eliminate duplicates Z: 19 21.093 1.961 0.282 0.914 1.000 0.833 CA 1.398 19 residues pruned to eliminate duplicates Z: 14 17.439 1.851 0.335 0.887 1.000 0.846 CB 1.411 13 residues pruned to eliminate duplicates Z: 18 27.301 2.152 0.705 0.822 0.941 0.647 CA 1.450 18 residues pruned to eliminate duplicates Z: 16 30.280 1.992 1.128 0.893 1.000 0.667 CA 1.324 14 residues pruned to eliminate duplicates Z: 17 25.295 2.187 0.688 0.887 0.938 0.938 CA 1.318 17 residues pruned to eliminate duplicates Z: 44 31.970 2.052 0.741 0.538 0.930 0.581 CB 1.414 26 residues pruned to eliminate duplicates Z: 19 32.230 2.154 0.793 0.867 0.944 0.833 CB 1.524 19 residues pruned to eliminate duplicates Z: 8 8.649 1.581 0.579 0.727 0.857 0.714 CA 1.245 8 residues pruned to eliminate duplicates Z: 14 21.142 1.855 0.886 0.843 0.923 0.692 CA 1.352 15 residues pruned to eliminate duplicates Z: 15 25.157 2.054 0.682 0.879 1.000 0.786 CA 1.411 15 residues pruned to eliminate duplicates Z: 15 33.044 2.092 1.002 0.894 1.000 1.000 CA 1.512 15 residues pruned to eliminate duplicates Z: 32 14.461 1.902 0.647 0.308 0.839 0.419 CB 1.223 20 residues pruned to eliminate duplicates Z: 17 19.619 1.876 0.567 0.853 0.875 0.688 CA 1.410 17 residues pruned to eliminate duplicates Z: 9 11.373 1.781 0.577 0.824 0.875 0.750 CB 1.236 8 residues pruned to eliminate duplicates Z: 6 9.873 1.863 0.327 0.614 1.000 0.800 CB 1.602 Z: 20 26.030 1.974 0.395 0.889 1.000 0.737 CA 1.562 20 residues pruned to eliminate duplicates Z: 17 6.018 1.849 0.330 0.291 0.750 0.250 CB 1.031 17 residues pruned to eliminate duplicates Z: 18 38.289 2.064 1.150 0.915 1.000 0.882 CB 1.480 20 residues pruned to eliminate duplicates Z: 57 36.912 2.071 0.586 0.535 0.964 0.714 CB 1.505 57 residues pruned to eliminate duplicates Z: 21 28.261 1.927 0.570 0.869 1.000 0.700 CB 1.526 21 residues pruned to eliminate duplicates Z: 6 9.229 1.906 0.227 0.802 1.000 1.000 CB 1.356 Z: 31 19.960 1.917 0.806 0.460 0.867 0.600 CA 1.265 10 residues pruned to eliminate duplicates Z: 6 4.651 1.688 0.411 0.666 0.800 0.800 CB 0.936 Z: 6 4.072 1.965 -0.069 0.673 0.800 0.800 CB 1.060 Z: 19 24.209 1.985 0.458 0.910 1.000 0.833 CA 1.399 19 residues pruned to eliminate duplicates Z: 21 27.697 1.915 0.727 0.889 1.000 0.650 CB 1.348 19 residues pruned to eliminate duplicates Z: 14 21.048 2.081 0.570 0.937 1.000 1.000 CA 1.244 14 residues pruned to eliminate duplicates Z: 19 25.261 2.035 0.650 0.858 0.944 0.889 CA 1.383 19 residues pruned to eliminate duplicates Z: 19 19.702 1.947 0.512 0.561 1.000 0.722 CA 1.487 Z: 16 24.618 2.135 0.607 0.887 1.000 0.867 CA 1.336 16 residues pruned to eliminate duplicates Z: 9 12.602 1.892 0.728 0.574 0.875 0.875 CB 1.450 Z: 20 28.198 1.951 0.623 0.888 1.000 0.842 CA 1.473 20 residues pruned to eliminate duplicates Z: 9 11.674 1.891 0.793 0.512 0.875 0.625 CA 1.375 6 residues pruned to eliminate duplicates Z: 7 4.520 1.643 0.634 0.489 0.833 0.500 CA 0.834 Z: 14 25.891 2.086 0.647 0.926 1.000 0.923 CA 1.466 14 residues pruned to eliminate duplicates Z: 8 5.776 1.730 0.879 0.335 0.714 0.571 N 1.126 8 residues pruned to eliminate duplicates Z: 6 2.447 1.421 -0.188 0.624 0.800 0.600 C 1.056 Z: 15 21.516 2.064 0.647 0.893 0.929 0.643 CA 1.308 15 residues pruned to eliminate duplicates Z: 10 10.342 1.918 0.475 0.592 1.000 0.667 CB 1.116 11 residues pruned to eliminate duplicates Z: 16 30.266 2.064 0.735 0.925 1.000 0.867 CA 1.531 16 residues pruned to eliminate duplicates Z: 22 22.128 1.988 0.663 0.467 1.000 0.714 CA 1.511 9 residues pruned to eliminate duplicates Z: 19 13.130 1.863 0.477 0.450 0.889 0.556 CB 1.332 12 residues pruned to eliminate duplicates Z: 18 35.876 2.065 0.988 0.921 1.000 0.941 CB 1.491 18 residues pruned to eliminate duplicates Z: 19 25.166 1.989 0.553 0.914 1.000 0.889 CB 1.359 19 residues pruned to eliminate duplicates Z: 22 14.927 1.980 0.469 0.418 0.905 0.429 CB 1.349 22 residues pruned to eliminate duplicates Z: 15 14.429 1.742 0.461 0.865 1.000 0.714 CA 1.111 15 residues pruned to eliminate duplicates Z: 17 26.141 2.070 0.816 0.914 1.000 0.938 CA 1.229 17 residues pruned to eliminate duplicates Z: 20 25.167 2.113 0.834 0.615 0.947 0.632 CA 1.410 20 residues pruned to eliminate duplicates Z: 10 8.857 1.680 0.829 0.573 0.778 0.667 CB 1.152 Z: 8 5.218 1.563 0.447 0.679 0.857 0.714 CB 0.863 Z: 17 21.586 2.178 0.524 0.838 0.875 0.750 CA 1.389 17 residues pruned to eliminate duplicates Z: 11 6.450 1.944 0.355 0.365 0.900 0.400 CB 0.994 Z: 19 28.931 2.010 0.712 0.914 1.000 0.778 CB 1.401 19 residues pruned to eliminate duplicates Z: 13 18.848 1.947 0.509 0.861 1.000 0.833 CA 1.360 13 residues pruned to eliminate duplicates Z: 41 27.567 1.993 0.568 0.513 0.925 0.575 CB 1.489 41 residues pruned to eliminate duplicates Z: 6 6.696 1.660 0.237 0.874 1.000 1.000 CA 1.062 Z: 9 12.227 1.790 0.558 0.747 0.875 0.625 CB 1.421 9 residues pruned to eliminate duplicates Z: 6 8.531 1.737 1.273 0.679 0.800 0.800 CA 1.025 Z: 18 31.014 2.211 0.731 0.831 1.000 0.647 CB 1.477 18 residues pruned to eliminate duplicates Z: 11 6.877 1.842 0.539 0.352 0.700 0.300 CB 1.287 11 residues pruned to eliminate duplicates Z: 17 17.906 2.081 0.582 0.382 1.000 0.500 CB 1.541 17 residues pruned to eliminate duplicates Z: 33 29.121 2.006 0.552 0.708 0.969 0.688 CB 1.413 33 residues pruned to eliminate duplicates Z: 6 2.506 1.426 0.361 0.657 0.600 0.400 N 0.832 6 residues pruned to eliminate duplicates Z: 14 21.631 1.831 0.696 0.866 1.000 0.692 CA 1.414 13 residues pruned to eliminate duplicates Z: 38 33.432 2.046 0.586 0.645 0.973 0.730 CB 1.520 38 residues pruned to eliminate duplicates Z: 55 34.831 2.031 0.794 0.522 0.889 0.648 CB 1.432 55 residues pruned to eliminate duplicates Z: 6 5.391 1.959 -0.176 0.826 1.000 0.800 CB 1.127 Z: 9 7.624 1.750 0.955 0.424 0.750 0.500 CB 1.137 Z: 7 15.247 1.970 0.797 0.807 0.833 0.667 CA 1.613 7 residues pruned to eliminate duplicates Z: 59 36.743 1.977 0.868 0.524 0.897 0.569 CB 1.422 59 residues pruned to eliminate duplicates Z: 18 35.928 2.131 0.754 0.955 1.000 0.941 CA 1.602 23 residues pruned to eliminate duplicates Z: 10 5.885 1.968 0.186 0.344 0.889 0.333 CB 1.120 10 residues pruned to eliminate duplicates Z: 42 29.078 2.020 0.785 0.548 0.829 0.585 CB 1.449 42 residues pruned to eliminate duplicates Z: 39 32.129 2.019 0.641 0.642 0.921 0.737 CA 1.497 39 residues pruned to eliminate duplicates Z: 45 25.634 1.944 0.431 0.562 0.955 0.705 CB 1.370 45 residues pruned to eliminate duplicates Z: 21 21.304 2.014 0.591 0.491 0.900 0.650 CA 1.666 21 residues pruned to eliminate duplicates Z: 14 7.573 1.808 0.496 0.356 0.692 0.462 CA 1.311 14 residues pruned to eliminate duplicates Z: 7 14.806 1.760 0.964 0.706 1.000 0.667 CB 1.450 Z: 44 25.261 1.972 0.613 0.531 0.884 0.605 CB 1.330 36 residues pruned to eliminate duplicates Z: 40 35.946 2.121 0.577 0.637 0.974 0.641 CB 1.553 40 residues pruned to eliminate duplicates Z: 8 5.255 1.694 0.514 0.569 0.714 0.571 CB 1.015 Z: 17 21.676 2.202 0.372 0.864 1.000 0.812 CA 1.314 17 residues pruned to eliminate duplicates Z: 6 6.649 1.917 -0.034 0.751 1.000 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 5.784 1.664 0.385 0.539 0.800 0.400 CB 1.350 Z: 18 33.699 2.022 1.064 0.923 1.000 0.941 CB 1.376 18 residues pruned to eliminate duplicates Z: 21 12.859 1.872 0.597 0.461 0.800 0.550 CB 1.252 16 residues pruned to eliminate duplicates Z: 42 27.293 2.011 0.842 0.474 0.878 0.585 CB 1.346 42 residues pruned to eliminate duplicates Z: 7 5.637 1.775 0.135 0.631 0.833 0.667 CB 1.211 Z: 22 18.816 1.951 0.514 0.530 0.952 0.810 CA 1.417 22 residues pruned to eliminate duplicates Z: 13 8.235 1.688 0.463 0.436 0.833 0.583 N 1.234 6 residues pruned to eliminate duplicates Z: 19 30.593 2.034 0.833 0.889 1.000 0.889 CB 1.393 19 residues pruned to eliminate duplicates Z: 19 26.634 1.967 0.867 0.876 0.889 0.722 CB 1.398 19 residues pruned to eliminate duplicates Z: 6 9.286 1.607 0.520 0.869 1.000 1.000 CA 1.242 Z: 14 11.336 1.880 0.439 0.442 0.846 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 10 4.763 1.680 0.175 0.303 0.778 0.333 CB 1.288 Z: 14 21.821 1.894 0.613 0.861 1.000 0.846 CA 1.456 14 residues pruned to eliminate duplicates Z: 19 32.126 2.006 0.688 0.933 1.000 0.722 CB 1.560 19 residues pruned to eliminate duplicates Z: 6 4.634 1.866 0.770 0.747 0.800 0.400 CB 0.629 Z: 8 3.538 1.809 0.011 0.274 0.857 0.571 CB 1.102 Z: 23 12.432 1.847 0.683 0.369 0.955 0.727 CB 1.027 11 residues pruned to eliminate duplicates Z: 8 7.917 1.750 0.162 0.779 1.000 0.857 CB 1.151 Z: 8 6.648 1.578 0.867 0.486 0.714 0.571 CA 1.210 8 residues pruned to eliminate duplicates Z: 19 8.106 1.865 0.510 0.332 0.722 0.389 CB 1.129 11 residues pruned to eliminate duplicates Z: 14 22.012 2.128 0.596 0.874 0.923 0.846 CA 1.417 14 residues pruned to eliminate duplicates Z: 21 20.485 1.996 0.615 0.680 0.850 0.750 CB 1.416 21 residues pruned to eliminate duplicates Z: 7 4.178 1.720 0.189 0.552 0.833 0.667 CB 0.951 7 residues pruned to eliminate duplicates Z: 8 9.168 1.646 0.734 0.636 0.857 0.571 CA 1.248 7 residues pruned to eliminate duplicates Z: 16 28.805 2.040 0.726 0.939 1.000 0.867 CA 1.468 16 residues pruned to eliminate duplicates Z: 10 9.628 1.885 0.502 0.493 0.889 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 14 35.668 2.207 0.937 0.922 1.000 0.769 CB 1.628 14 residues pruned to eliminate duplicates Z: 19 31.344 2.042 0.726 0.934 1.000 0.833 CB 1.462 19 residues pruned to eliminate duplicates Z: 9 6.142 1.565 0.231 0.622 0.875 0.625 CB 1.149 Z: 18 9.672 1.717 0.527 0.398 0.765 0.588 CB 1.303 8 residues pruned to eliminate duplicates Z: 47 24.754 1.932 0.468 0.553 0.935 0.500 CB 1.306 45 residues pruned to eliminate duplicates Z: 7 8.487 1.729 0.663 0.554 1.000 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 39 38.848 2.135 0.835 0.616 0.921 0.632 CB 1.565 39 residues pruned to eliminate duplicates Z: 6 9.523 1.714 0.334 0.778 1.000 0.800 CA 1.457 6 residues pruned to eliminate duplicates Z: 20 18.907 1.916 0.793 0.490 0.895 0.526 CB 1.426 20 residues pruned to eliminate duplicates Z: 7 3.778 1.683 -0.029 0.602 0.833 0.833 CB 1.027 Z: 22 16.853 1.780 0.708 0.472 0.905 0.524 CB 1.375 22 residues pruned to eliminate duplicates Z: 19 9.714 1.595 0.518 0.374 0.833 0.500 CB 1.298 8 residues pruned to eliminate duplicates Z: 6 5.909 1.669 0.063 0.855 1.000 1.000 CA 1.100 6 residues pruned to eliminate duplicates Z: 18 37.608 2.136 0.911 0.948 1.000 0.941 CB 1.543 18 residues pruned to eliminate duplicates 7 1.325 1.399 0.450 0.250 0.333 0.167 CA 1.067 ? Z: 7 3.192 1.568 0.462 0.266 0.667 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 14 5.390 1.411 0.109 0.535 0.923 0.538 CB 1.000 10 residues pruned to eliminate duplicates Z: 7 5.698 1.867 -0.122 0.673 1.000 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 16 6.016 1.779 0.300 0.443 0.667 0.400 CB 1.068 16 residues pruned to eliminate duplicates Z: 10 8.679 1.804 0.187 0.666 0.889 0.444 N 1.304 6 residues pruned to eliminate duplicates Z: 23 13.962 1.823 0.503 0.371 0.955 0.500 CB 1.306 23 residues pruned to eliminate duplicates Z: 17 20.651 2.042 0.710 0.712 0.875 0.750 CB 1.395 17 residues pruned to eliminate duplicates Z: 8 8.508 1.621 0.861 0.517 0.857 0.857 N 1.223 12 residues pruned to eliminate duplicates Z: 26 15.079 1.879 0.559 0.417 0.880 0.680 CB 1.276 21 residues pruned to eliminate duplicates Z: 7 11.054 1.871 0.499 0.548 1.000 0.833 CA 1.536 7 residues pruned to eliminate duplicates Z: 40 30.881 1.981 0.642 0.614 0.949 0.795 CA 1.439 40 residues pruned to eliminate duplicates Z: 14 19.548 2.051 0.733 0.668 1.000 0.692 CB 1.305 14 residues pruned to eliminate duplicates Z: 50 30.383 2.027 0.679 0.570 0.918 0.714 CB 1.298 44 residues pruned to eliminate duplicates Z: 16 35.291 2.151 0.993 0.874 1.000 0.733 CB 1.547 16 residues pruned to eliminate duplicates Z: 22 25.886 2.022 0.773 0.647 1.000 0.714 CA 1.374 21 residues pruned to eliminate duplicates Z: 7 4.017 1.546 0.330 0.492 0.833 0.500 CB 0.964 Z: 24 13.596 1.802 0.611 0.412 0.870 0.435 CB 1.232 24 residues pruned to eliminate duplicates Z: 11 5.061 1.762 0.561 0.351 0.600 0.500 CB 1.139 12 residues pruned to eliminate duplicates Z: 33 25.389 2.163 0.514 0.530 0.906 0.594 CB 1.467 32 residues pruned to eliminate duplicates Z: 9 7.703 1.840 0.865 0.515 1.000 0.625 CB 0.782 9 residues pruned to eliminate duplicates Z: 23 18.921 1.971 0.569 0.481 0.909 0.636 CB 1.462 23 residues pruned to eliminate duplicates Z: 6 2.339 1.436 0.646 0.399 0.600 0.400 CB 0.821 6 residues pruned to eliminate duplicates Z: 18 23.619 1.963 0.538 0.883 0.941 0.647 CA 1.458 18 residues pruned to eliminate duplicates Z: 13 8.133 1.890 0.517 0.308 0.750 0.500 CB 1.352 13 residues pruned to eliminate duplicates Z: 7 6.942 1.729 0.251 0.642 1.000 0.667 CA 1.148 6 residues pruned to eliminate duplicates Z: 15 19.363 2.017 0.665 0.808 0.857 0.786 CB 1.375 15 residues pruned to eliminate duplicates Z: 19 13.952 1.905 0.589 0.427 0.944 0.722 CB 1.241 23 residues pruned to eliminate duplicates 6 1.616 1.272 0.420 0.447 0.800 0.400 N 0.528 ? Z: 16 27.747 2.176 0.675 0.868 1.000 0.733 CA 1.437 16 residues pruned to eliminate duplicates Z: 6 2.524 1.665 -0.268 0.517 0.800 0.600 CB 1.139 Z: 11 7.655 1.566 0.133 0.579 1.000 0.500 CB 1.264 Z: 14 24.307 2.053 0.769 0.897 1.000 0.846 CA 1.329 14 residues pruned to eliminate duplicates Z: 6 2.134 1.730 0.400 0.828 1.000 0.800 CB 0.297 Z: 46 33.710 2.063 0.774 0.600 0.911 0.644 CB 1.370 46 residues pruned to eliminate duplicates Z: 14 20.611 2.076 0.486 0.842 1.000 0.692 CA 1.381 14 residues pruned to eliminate duplicates Z: 12 7.454 1.748 0.887 0.384 0.727 0.364 CB 1.059 12 residues pruned to eliminate duplicates Z: 23 8.111 1.773 0.367 0.303 0.818 0.409 CB 1.086 23 residues pruned to eliminate duplicates Z: 26 20.790 2.027 0.539 0.497 0.960 0.680 CB 1.393 26 residues pruned to eliminate duplicates Z: 16 27.750 2.055 0.656 0.933 1.000 1.000 CA 1.469 16 residues pruned to eliminate duplicates Z: 6 6.089 1.793 0.372 0.579 0.800 0.600 CB 1.281 6 residues pruned to eliminate duplicates Z: 24 14.391 1.865 0.714 0.415 0.913 0.739 CB 1.124 19 residues pruned to eliminate duplicates Z: 6 2.796 2.030 0.490 0.875 1.000 1.000 CB 0.301 Z: 16 10.806 1.782 0.743 0.393 0.867 0.533 CB 1.161 16 residues pruned to eliminate duplicates Z: 43 17.393 1.848 0.400 0.429 0.929 0.619 CB 1.203 68 residues pruned to eliminate duplicates 8 1.362 1.065 0.688 0.253 0.571 0.286 O 0.666 ? Z: 6 7.691 1.886 0.524 0.698 0.800 0.800 CB 1.248 Z: 18 20.094 1.874 0.807 0.823 0.824 0.588 CA 1.321 18 residues pruned to eliminate duplicates Z: 14 21.988 1.840 0.714 0.842 1.000 0.615 CA 1.441 14 residues pruned to eliminate duplicates Z: 19 33.292 2.049 0.965 0.849 1.000 0.611 CB 1.444 19 residues pruned to eliminate duplicates Z: 29 17.379 1.891 0.426 0.413 0.964 0.607 CA 1.383 31 residues pruned to eliminate duplicates Z: 19 29.878 1.961 1.055 0.865 0.944 0.500 CB 1.355 19 residues pruned to eliminate duplicates Z: 7 3.807 1.690 0.403 0.284 0.667 0.333 CB 1.255 Z: 15 11.603 1.699 0.532 0.482 0.857 0.500 CB 1.416 13 residues pruned to eliminate duplicates Z: 24 13.762 1.793 0.792 0.387 0.826 0.696 CB 1.219 30 residues pruned to eliminate duplicates Z: 23 10.814 1.765 0.454 0.314 0.955 0.682 CB 1.157 23 residues pruned to eliminate duplicates Z: 18 14.626 1.839 0.579 0.545 0.941 0.647 CB 1.242 18 residues pruned to eliminate duplicates Z: 16 28.764 2.043 0.843 0.903 0.933 0.733 CB 1.507 16 residues pruned to eliminate duplicates Z: 17 25.826 2.045 0.814 0.906 1.000 0.812 CA 1.238 17 residues pruned to eliminate duplicates Z: 9 4.963 1.764 0.126 0.310 0.875 0.625 CB 1.247 Z: 6 3.408 1.867 0.669 0.858 1.000 0.800 CB 0.360 Z: 46 19.695 1.837 0.572 0.424 0.844 0.511 CB 1.303 46 residues pruned to eliminate duplicates Z: 12 13.083 1.887 0.732 0.847 0.818 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 20 16.096 1.909 0.702 0.503 0.947 0.737 CB 1.196 20 residues pruned to eliminate duplicates Z: 38 28.910 2.003 0.601 0.596 0.919 0.703 CA 1.472 38 residues pruned to eliminate duplicates Z: 8 13.236 1.975 0.779 0.641 1.000 1.000 CB 1.248 Z: 6 5.264 1.674 0.522 0.411 0.800 0.600 CA 1.268 6 residues pruned to eliminate duplicates Z: 11 11.177 1.874 0.759 0.464 0.800 0.700 CB 1.391 11 residues pruned to eliminate duplicates Z: 20 14.236 1.784 0.525 0.499 0.947 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 19 32.183 2.081 0.717 0.923 1.000 0.944 CB 1.492 25 residues pruned to eliminate duplicates Z: 11 5.629 1.436 0.022 0.704 0.900 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 11 4.958 1.876 0.218 0.311 0.700 0.400 CB 1.209 11 residues pruned to eliminate duplicates Z: 41 28.786 2.077 0.685 0.467 0.925 0.600 CB 1.455 41 residues pruned to eliminate duplicates Z: 12 6.986 1.801 0.545 0.395 0.818 0.545 CB 1.034 12 residues pruned to eliminate duplicates Z: 8 11.083 1.784 0.712 0.622 1.000 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 6 4.099 1.653 0.328 0.476 1.000 0.600 CB 0.855 6 1.691 1.723 1.325 0.881 1.000 1.000 CB 0.137 ? Z: 19 34.404 2.113 1.076 0.838 0.889 0.667 CB 1.554 19 residues pruned to eliminate duplicates Z: 7 3.193 1.858 0.007 0.452 0.667 0.500 CB 1.097 7 residues pruned to eliminate duplicates Z: 10 5.920 1.768 0.435 0.377 0.778 0.444 CB 1.140 11 residues pruned to eliminate duplicates Z: 39 32.624 2.046 0.661 0.640 0.921 0.737 CA 1.484 39 residues pruned to eliminate duplicates Z: 8 7.700 1.689 0.869 0.448 0.857 0.571 CB 1.135 Z: 6 8.269 1.891 0.160 0.829 1.000 1.000 N 1.269 7 residues pruned to eliminate duplicates Z: 9 4.311 1.415 0.604 0.398 0.750 0.625 CA 0.997 9 residues pruned to eliminate duplicates Z: 8 3.272 1.698 0.057 0.385 0.857 0.571 CB 0.908 Z: 44 38.685 2.084 0.820 0.589 0.953 0.581 CB 1.498 44 residues pruned to eliminate duplicates Z: 6 5.020 1.932 0.023 0.710 1.000 0.600 CB 0.938 Z: 15 5.222 1.650 0.215 0.267 0.786 0.357 CB 1.155 15 residues pruned to eliminate duplicates Z: 21 31.808 1.950 0.764 0.887 1.000 0.700 CB 1.490 21 residues pruned to eliminate duplicates 6 1.753 1.278 0.001 0.527 0.800 0.800 O 0.746 ? Z: 8 12.337 1.847 0.560 0.849 1.000 0.429 CA 1.200 8 residues pruned to eliminate duplicates Z: 17 8.995 1.764 0.585 0.431 0.875 0.438 CB 0.987 17 residues pruned to eliminate duplicates Z: 6 6.887 1.849 0.296 0.860 1.000 1.000 CB 0.945 6 residues pruned to eliminate duplicates Z: 6 2.440 1.617 0.154 0.159 0.800 0.400 O 1.110 13 residues pruned to eliminate duplicates Z: 15 27.858 2.011 1.035 0.884 1.000 0.571 CA 1.314 15 residues pruned to eliminate duplicates Z: 64 35.674 2.027 0.573 0.539 0.952 0.619 CB 1.424 64 residues pruned to eliminate duplicates Z: 12 29.366 2.054 0.880 0.917 1.000 0.818 CB 1.618 12 residues pruned to eliminate duplicates Z: 37 22.251 1.945 0.738 0.524 0.833 0.500 CB 1.286 37 residues pruned to eliminate duplicates Z: 12 7.596 1.937 0.031 0.522 0.909 0.455 CB 1.234 12 residues pruned to eliminate duplicates Z: 22 19.936 2.084 0.511 0.384 0.952 0.571 CB 1.641 22 residues pruned to eliminate duplicates Z: 12 7.653 1.881 0.729 0.501 0.818 0.545 CB 0.866 12 residues pruned to eliminate duplicates Z: 9 8.819 1.748 0.602 0.529 0.875 0.500 CB 1.236 9 residues pruned to eliminate duplicates Z: 18 29.529 2.050 0.841 0.923 1.000 0.941 CB 1.333 18 residues pruned to eliminate duplicates Z: 15 23.067 2.032 0.699 0.849 0.929 0.857 CA 1.426 15 residues pruned to eliminate duplicates Z: 30 14.031 1.863 0.526 0.362 0.931 0.414 CB 1.142 30 residues pruned to eliminate duplicates Z: 19 8.295 1.717 0.466 0.264 0.833 0.556 CB 1.220 62 residues pruned to eliminate duplicates Z: 6 6.534 1.651 0.730 0.600 1.000 0.600 N 0.930 5 residues pruned to eliminate duplicates Z: 7 2.799 1.482 0.217 0.667 0.667 0.667 CB 0.815 Z: 22 19.276 1.923 0.800 0.542 0.905 0.667 CA 1.289 22 residues pruned to eliminate duplicates 6 1.394 1.766 -0.225 0.201 0.800 0.200 C 0.813 ? Z: 18 34.926 2.080 1.221 0.897 0.882 0.353 CA 1.487 18 residues pruned to eliminate duplicates Z: 33 12.756 1.746 0.549 0.343 0.812 0.531 CB 1.217 33 residues pruned to eliminate duplicates Z: 21 19.351 2.228 0.414 0.503 0.950 0.650 CB 1.441 21 residues pruned to eliminate duplicates Z: 6 6.279 1.942 0.036 0.572 1.000 0.600 CB 1.302 6 residues pruned to eliminate duplicates Z: 8 5.552 1.761 0.460 0.193 0.857 0.429 CA 1.374 8 residues pruned to eliminate duplicates 6 1.419 1.284 -0.005 0.487 0.600 0.600 CA 0.839 ? Z: 64 33.104 1.941 0.629 0.492 0.968 0.698 CB 1.373 64 residues pruned to eliminate duplicates Z: 8 11.528 1.955 0.874 0.538 0.857 0.429 CB 1.336 Z: 33 17.983 1.990 0.686 0.396 0.844 0.531 CB 1.253 33 residues pruned to eliminate duplicates Z: 52 29.767 2.037 0.494 0.530 0.902 0.627 CB 1.475 52 residues pruned to eliminate duplicates Z: 7 4.390 1.561 0.856 0.341 0.833 0.500 CB 0.882 Z: 11 6.775 1.627 0.723 0.204 0.900 0.600 CA 1.206 11 residues pruned to eliminate duplicates Z: 11 4.668 1.567 0.621 0.304 0.700 0.400 CB 1.032 11 residues pruned to eliminate duplicates Z: 21 12.599 1.903 0.395 0.435 0.950 0.550 CB 1.195 21 residues pruned to eliminate duplicates Z: 6 2.440 1.389 0.605 0.699 0.800 0.600 CB 0.510 Z: 9 15.341 1.931 0.833 0.664 0.875 0.875 CB 1.505 9 residues pruned to eliminate duplicates Z: 8 8.086 1.883 0.605 0.393 0.714 0.571 CA 1.585 8 residues pruned to eliminate duplicates Z: 9 6.168 1.802 0.613 0.325 0.750 0.500 CA 1.212 9 residues pruned to eliminate duplicates Z: 8 17.964 1.804 0.951 0.857 1.000 1.000 CA 1.422 8 residues pruned to eliminate duplicates Z: 12 5.410 1.794 0.219 0.260 0.909 0.636 CB 1.080 12 residues pruned to eliminate duplicates Z: 7 3.074 1.322 0.364 0.338 0.833 0.667 CB 0.996 Z: 6 4.674 1.763 0.499 0.777 0.800 0.800 CB 0.774 Z: 12 6.153 1.774 0.727 0.224 0.818 0.364 CB 1.022 12 residues pruned to eliminate duplicates Z: 6 3.659 1.468 0.381 0.603 0.600 0.600 CA 1.220 Z: 8 4.691 1.512 0.306 0.502 1.000 1.000 CB 0.896 7 residues pruned to eliminate duplicates 7 1.836 1.703 -0.090 0.278 0.667 0.333 CB 0.933 ? Z: 9 4.121 1.685 0.670 0.731 1.000 0.875 CB 0.420 Z: 9 5.426 1.606 0.784 0.356 0.750 0.375 CB 1.043 9 residues pruned to eliminate duplicates Z: 29 19.141 1.953 0.489 0.590 0.857 0.536 CB 1.332 29 residues pruned to eliminate duplicates Z: 51 21.487 1.903 0.440 0.526 0.880 0.660 CB 1.228 51 residues pruned to eliminate duplicates Z: 16 7.698 1.887 0.460 0.448 0.867 0.667 CB 0.878 16 residues pruned to eliminate duplicates Z: 10 2.494 1.591 0.372 0.252 0.778 0.444 CB 0.651 12 residues pruned to eliminate duplicates Z: 27 23.052 2.041 0.782 0.567 0.846 0.615 CA 1.377 21 residues pruned to eliminate duplicates Z: 6 3.664 1.241 0.399 0.855 0.800 0.800 CB 0.870 Z: 6 7.879 1.701 0.395 0.669 1.000 0.800 CA 1.270 6 residues pruned to eliminate duplicates Z: 8 3.228 1.557 0.589 0.878 1.000 0.857 CB 0.358 Z: 18 27.578 2.077 0.612 0.871 0.941 0.882 CB 1.548 18 residues pruned to eliminate duplicates Z: 6 5.193 1.344 1.003 0.533 0.800 0.800 CB 1.043 Z: 15 4.228 1.610 0.327 0.337 0.643 0.500 CB 0.984 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.404 1.752 0.925 0.512 0.750 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 9 7.804 1.766 0.829 0.488 0.750 0.625 N 1.153 9 residues pruned to eliminate duplicates Z: 19 12.300 1.902 0.742 0.388 0.778 0.389 CB 1.268 19 residues pruned to eliminate duplicates Z: 13 10.768 1.824 0.816 0.468 0.833 0.583 CB 1.164 13 residues pruned to eliminate duplicates Z: 15 17.163 1.936 0.559 0.753 0.857 0.786 CA 1.415 15 residues pruned to eliminate duplicates Z: 46 28.879 1.958 0.612 0.543 0.889 0.600 CB 1.470 46 residues pruned to eliminate duplicates Z: 24 21.812 2.016 0.393 0.679 0.957 0.696 CB 1.436 24 residues pruned to eliminate duplicates Z: 33 20.120 1.877 0.453 0.570 0.906 0.531 CB 1.345 33 residues pruned to eliminate duplicates Z: 24 19.292 1.993 0.528 0.618 0.913 0.435 CB 1.294 24 residues pruned to eliminate duplicates Z: 14 21.565 2.032 0.572 0.842 1.000 0.846 CB 1.394 14 residues pruned to eliminate duplicates Z: 44 25.898 1.962 0.428 0.543 0.977 0.581 CB 1.385 44 residues pruned to eliminate duplicates Z: 19 17.259 2.004 0.444 0.677 0.833 0.667 CB 1.433 19 residues pruned to eliminate duplicates Z: 44 32.191 2.009 0.667 0.561 0.953 0.581 CB 1.449 44 residues pruned to eliminate duplicates Z: 16 19.398 2.019 0.519 0.745 0.933 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 51 26.351 1.949 0.490 0.526 0.920 0.640 CB 1.361 51 residues pruned to eliminate duplicates Z: 44 25.785 1.932 0.615 0.527 0.884 0.535 CB 1.389 44 residues pruned to eliminate duplicates Z: 44 31.021 2.024 0.630 0.567 0.953 0.651 CB 1.410 44 residues pruned to eliminate duplicates Z: 36 20.014 1.987 0.576 0.522 0.829 0.571 CB 1.276 36 residues pruned to eliminate duplicates Z: 38 21.611 1.963 0.545 0.569 0.865 0.595 CB 1.267 38 residues pruned to eliminate duplicates Z: 31 23.323 1.959 0.550 0.486 0.933 0.700 CB 1.524 31 residues pruned to eliminate duplicates Z: 42 21.062 1.954 0.540 0.489 0.878 0.512 CB 1.258 42 residues pruned to eliminate duplicates Z: 46 26.358 1.964 0.590 0.528 0.911 0.600 CB 1.343 46 residues pruned to eliminate duplicates Z: 45 27.661 1.962 0.672 0.546 0.886 0.545 CB 1.371 45 residues pruned to eliminate duplicates Z: 44 24.055 1.959 0.514 0.536 0.860 0.488 CB 1.387 44 residues pruned to eliminate duplicates Z: 41 24.194 2.003 0.476 0.521 0.900 0.625 CB 1.408 43 residues pruned to eliminate duplicates Z: 7 6.033 1.617 0.474 0.452 0.833 0.667 N 1.302 7 residues pruned to eliminate duplicates Z: 46 27.088 1.953 0.536 0.532 0.933 0.578 CB 1.397 44 residues pruned to eliminate duplicates Z: 7 8.548 1.833 0.681 0.407 1.000 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 48 24.825 1.934 0.531 0.555 0.894 0.660 CB 1.298 48 residues pruned to eliminate duplicates Z: 22 18.383 2.022 0.527 0.475 0.952 0.667 CB 1.398 22 residues pruned to eliminate duplicates Z: 25 19.950 1.935 0.511 0.459 0.958 0.625 CB 1.515 25 residues pruned to eliminate duplicates Z: 14 12.251 1.963 0.792 0.411 0.769 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 23 23.997 2.021 0.607 0.485 1.000 0.682 CB 1.599 23 residues pruned to eliminate duplicates Z: 23 24.635 2.012 0.677 0.478 1.000 0.591 CA 1.592 23 residues pruned to eliminate duplicates Z: 24 21.648 1.935 0.674 0.455 0.957 0.652 CA 1.526 24 residues pruned to eliminate duplicates Z: 24 19.492 1.930 0.627 0.422 0.913 0.522 CA 1.538 24 residues pruned to eliminate duplicates Z: 22 22.105 1.970 0.664 0.496 0.952 0.667 CA 1.552 22 residues pruned to eliminate duplicates Z: 22 24.001 1.994 0.802 0.455 1.000 0.667 CA 1.527 22 residues pruned to eliminate duplicates Z: 46 29.365 1.993 0.645 0.550 0.933 0.622 CB 1.363 46 residues pruned to eliminate duplicates Z: 7 4.659 1.621 0.331 0.333 0.833 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 23 23.615 2.019 0.675 0.445 1.000 0.636 CA 1.575 23 residues pruned to eliminate duplicates Z: 21 18.653 1.993 0.475 0.477 1.000 0.700 CA 1.452 21 residues pruned to eliminate duplicates Z: 22 23.392 2.014 0.665 0.514 1.000 0.714 CB 1.502 22 residues pruned to eliminate duplicates Z: 35 22.153 1.947 0.671 0.397 0.941 0.647 CA 1.382 35 residues pruned to eliminate duplicates Z: 61 36.411 2.022 0.672 0.538 0.917 0.700 CB 1.461 61 residues pruned to eliminate duplicates Z: 19 13.310 1.765 0.752 0.403 0.889 0.500 CB 1.264 19 residues pruned to eliminate duplicates Z: 44 30.096 1.994 0.612 0.603 0.907 0.721 CB 1.426 44 residues pruned to eliminate duplicates Z: 60 36.863 2.021 0.555 0.575 0.949 0.695 CA 1.497 60 residues pruned to eliminate duplicates Z: 38 35.372 2.054 0.697 0.624 1.000 0.730 CA 1.484 38 residues pruned to eliminate duplicates Z: 33 19.176 1.994 0.460 0.425 0.875 0.656 CA 1.439 33 residues pruned to eliminate duplicates Z: 41 35.867 2.010 0.690 0.641 0.975 0.750 CA 1.501 43 residues pruned to eliminate duplicates Z: 9 5.945 1.518 0.778 0.438 1.000 0.500 CB 0.830 9 residues pruned to eliminate duplicates Z: 39 39.725 2.057 0.844 0.658 0.974 0.816 CA 1.507 39 residues pruned to eliminate duplicates Z: 6 2.594 1.643 0.812 0.164 0.800 0.600 CA 0.734 6 residues pruned to eliminate duplicates Z: 39 31.472 2.030 0.638 0.640 0.947 0.711 CA 1.422 39 residues pruned to eliminate duplicates Z: 65 39.082 2.012 0.609 0.555 0.969 0.656 CB 1.477 60 residues pruned to eliminate duplicates Z: 6 3.034 1.642 0.736 0.372 0.800 0.400 CA 0.682 6 residues pruned to eliminate duplicates Z: 43 31.006 2.017 0.688 0.603 0.905 0.643 CA 1.407 48 residues pruned to eliminate duplicates Z: 7 5.362 1.714 0.547 0.383 1.000 0.500 CA 0.935 7 residues pruned to eliminate duplicates Z: 59 36.694 2.041 0.538 0.578 0.966 0.707 CA 1.475 59 residues pruned to eliminate duplicates Z: 38 35.775 2.039 0.868 0.630 0.946 0.622 CA 1.445 38 residues pruned to eliminate duplicates Z: 44 29.953 1.920 0.722 0.578 0.953 0.628 CA 1.345 44 residues pruned to eliminate duplicates Z: 40 34.011 2.010 0.808 0.656 0.897 0.692 CA 1.445 40 residues pruned to eliminate duplicates Z: 37 40.086 2.072 0.924 0.646 0.972 0.722 CA 1.504 37 residues pruned to eliminate duplicates Z: 60 39.540 2.036 0.666 0.574 0.949 0.729 CA 1.489 60 residues pruned to eliminate duplicates Z: 39 39.063 2.006 0.909 0.645 0.974 0.711 CB 1.483 39 residues pruned to eliminate duplicates Z: 40 36.263 2.041 0.834 0.651 0.949 0.769 CB 1.420 40 residues pruned to eliminate duplicates Z: 40 31.465 2.005 0.773 0.583 0.923 0.564 CB 1.417 40 residues pruned to eliminate duplicates Z: 40 39.923 2.048 0.847 0.653 1.000 0.615 CB 1.466 40 residues pruned to eliminate duplicates Z: 37 40.951 2.067 0.926 0.653 0.972 0.722 CB 1.529 37 residues pruned to eliminate duplicates Z: 60 36.788 1.992 0.653 0.573 0.932 0.695 CA 1.454 60 residues pruned to eliminate duplicates Z: 36 30.367 2.056 0.674 0.572 0.971 0.800 CA 1.432 36 residues pruned to eliminate duplicates Z: 39 33.702 2.048 0.696 0.651 0.947 0.737 CA 1.443 39 residues pruned to eliminate duplicates Z: 42 29.428 1.954 0.641 0.594 0.927 0.659 CA 1.414 42 residues pruned to eliminate duplicates Z: 36 26.462 2.028 0.575 0.598 0.914 0.686 CA 1.395 36 residues pruned to eliminate duplicates Z: 19 9.635 1.882 0.279 0.420 0.944 0.500 CB 1.085 19 residues pruned to eliminate duplicates Z: 21 7.454 1.839 0.252 0.326 0.900 0.400 CB 0.974 21 residues pruned to eliminate duplicates Z: 18 10.394 1.965 0.262 0.455 0.941 0.412 CB 1.131 18 residues pruned to eliminate duplicates Z: 19 8.961 1.945 0.367 0.329 0.889 0.389 CB 1.078 19 residues pruned to eliminate duplicates Z: 19 14.249 1.960 0.686 0.397 0.944 0.556 CB 1.200 19 residues pruned to eliminate duplicates Z: 14 12.340 2.095 0.778 0.511 0.923 0.308 CB 0.985 14 residues pruned to eliminate duplicates Z: 31 16.404 1.933 0.566 0.386 0.933 0.500 CB 1.197 31 residues pruned to eliminate duplicates Z: 18 16.739 2.020 0.665 0.417 0.941 0.529 CB 1.399 18 residues pruned to eliminate duplicates Z: 18 15.309 2.018 0.672 0.413 0.882 0.471 CB 1.366 18 residues pruned to eliminate duplicates Z: 20 15.770 1.932 0.563 0.478 0.947 0.684 CB 1.293 20 residues pruned to eliminate duplicates Z: 11 11.869 1.805 0.553 0.578 1.000 0.600 CB 1.242 11 residues pruned to eliminate duplicates Z: 18 17.075 2.015 0.800 0.401 0.882 0.471 CB 1.437 18 residues pruned to eliminate duplicates Z: 18 17.662 1.996 0.734 0.465 0.941 0.529 CA 1.363 18 residues pruned to eliminate duplicates Z: 19 15.418 1.942 0.717 0.427 0.944 0.667 CA 1.246 19 residues pruned to eliminate duplicates Z: 18 19.932 1.986 0.719 0.493 1.000 0.529 CA 1.425 18 residues pruned to eliminate duplicates Z: 10 7.290 1.619 0.422 0.783 1.000 0.778 CB 0.823 10 residues pruned to eliminate duplicates Z: 18 17.181 1.985 0.842 0.449 0.882 0.529 CB 1.361 18 residues pruned to eliminate duplicates Z: 27 14.953 1.896 0.692 0.411 0.846 0.577 CB 1.185 27 residues pruned to eliminate duplicates Z: 30 16.982 1.966 0.601 0.372 0.931 0.586 CB 1.234 30 residues pruned to eliminate duplicates Z: 32 16.211 1.973 0.477 0.431 0.871 0.548 CB 1.232 32 residues pruned to eliminate duplicates Z: 49 28.010 2.011 0.502 0.567 0.917 0.688 CB 1.368 49 residues pruned to eliminate duplicates Z: 15 8.393 1.826 0.353 0.328 1.000 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 36 18.543 1.906 0.542 0.428 0.914 0.543 CB 1.258 36 residues pruned to eliminate duplicates Z: 49 29.090 2.021 0.490 0.572 0.938 0.729 CB 1.387 49 residues pruned to eliminate duplicates Z: 12 11.464 1.909 0.480 0.380 0.909 0.545 CB 1.529 12 residues pruned to eliminate duplicates Z: 50 25.856 1.949 0.610 0.530 0.898 0.633 CB 1.272 50 residues pruned to eliminate duplicates Z: 50 23.110 1.958 0.500 0.501 0.837 0.571 CB 1.342 50 residues pruned to eliminate duplicates Z: 48 28.692 2.013 0.503 0.571 0.957 0.745 CB 1.349 50 residues pruned to eliminate duplicates Z: 19 23.284 2.022 0.353 0.894 1.000 0.944 CB 1.439 19 residues pruned to eliminate duplicates Z: 20 31.386 2.091 0.918 0.783 0.947 0.737 CB 1.477 20 residues pruned to eliminate duplicates Z: 26 23.271 1.988 0.734 0.649 0.880 0.640 CB 1.335 26 residues pruned to eliminate duplicates Z: 32 20.145 1.957 0.851 0.589 0.839 0.613 CB 1.093 32 residues pruned to eliminate duplicates Z: 32 29.378 2.040 0.805 0.633 0.968 0.710 CB 1.307 32 residues pruned to eliminate duplicates Z: 30 25.821 2.000 0.966 0.656 0.862 0.690 CB 1.224 30 residues pruned to eliminate duplicates Z: 34 27.281 1.982 0.776 0.639 0.939 0.788 CB 1.261 34 residues pruned to eliminate duplicates Z: 31 26.224 2.026 0.766 0.630 0.867 0.733 CB 1.366 31 residues pruned to eliminate duplicates Z: 48 26.304 1.949 0.829 0.554 0.851 0.681 CB 1.200 48 residues pruned to eliminate duplicates Z: 46 27.454 1.970 0.766 0.563 0.867 0.600 CB 1.277 46 residues pruned to eliminate duplicates Z: 49 27.628 2.000 0.654 0.522 0.917 0.562 CB 1.286 49 residues pruned to eliminate duplicates Z: 26 28.001 2.018 0.905 0.671 0.920 0.680 CB 1.353 26 residues pruned to eliminate duplicates Z: 24 31.071 2.113 0.779 0.772 0.913 0.783 CB 1.485 24 residues pruned to eliminate duplicates Z: 25 30.525 2.123 0.679 0.755 0.958 0.875 CB 1.453 25 residues pruned to eliminate duplicates Z: 32 28.033 2.041 0.737 0.654 0.871 0.710 CB 1.412 32 residues pruned to eliminate duplicates Z: 19 28.770 2.113 0.768 0.829 0.944 0.722 CB 1.447 19 residues pruned to eliminate duplicates Z: 34 26.530 2.016 0.809 0.617 0.879 0.697 CB 1.290 34 residues pruned to eliminate duplicates Z: 6 4.489 1.554 0.657 0.438 1.000 1.000 CB 0.831 6 residues pruned to eliminate duplicates Z: 7 9.869 2.040 0.595 0.569 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 10 9.103 1.828 0.596 0.466 0.889 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 47 31.659 1.995 0.713 0.553 0.978 0.652 CB 1.326 48 residues pruned to eliminate duplicates Z: 7 3.972 1.457 0.860 0.443 0.667 0.500 CA 0.952 Z: 8 3.876 1.326 0.854 0.399 0.714 0.571 N 0.928 6 residues pruned to eliminate duplicates Z: 6 2.858 1.391 0.200 0.292 1.000 0.600 CA 0.966 Z: 6 4.033 1.698 0.778 0.265 0.800 0.400 CA 0.976 Z: 6 5.778 1.451 0.614 0.468 1.000 0.400 CA 1.139 Z: 7 4.540 1.401 0.482 0.399 1.000 0.333 N 0.993 Z: 6 3.307 1.598 0.388 0.368 0.800 0.400 CB 0.960 Z: 6 6.403 1.948 0.290 0.435 1.000 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 10 5.733 1.986 0.318 0.280 0.778 0.333 CB 1.203 10 residues pruned to eliminate duplicates Z: 27 28.271 2.274 0.664 0.576 0.885 0.577 CB 1.539 27 residues pruned to eliminate duplicates Z: 28 20.104 2.229 0.372 0.553 0.852 0.667 CB 1.410 28 residues pruned to eliminate duplicates Z: 29 20.458 2.201 0.512 0.550 0.821 0.571 CB 1.346 29 residues pruned to eliminate duplicates Z: 7 4.197 2.055 0.393 0.375 0.667 0.333 CA 1.027 7 residues pruned to eliminate duplicates Z: 20 23.366 2.302 0.582 0.679 0.842 0.684 CB 1.483 20 residues pruned to eliminate duplicates Z: 21 27.089 2.285 0.663 0.644 0.900 0.700 CB 1.548 21 residues pruned to eliminate duplicates Z: 28 22.765 2.198 0.632 0.520 0.778 0.556 CB 1.539 28 residues pruned to eliminate duplicates Z: 26 24.349 2.264 0.536 0.551 0.880 0.560 CB 1.514 26 residues pruned to eliminate duplicates Z: 19 25.666 2.314 0.759 0.677 0.778 0.611 CB 1.624 19 residues pruned to eliminate duplicates Z: 27 23.028 2.096 0.671 0.520 0.885 0.538 CB 1.429 27 residues pruned to eliminate duplicates Z: 19 30.814 2.360 0.702 0.738 0.889 0.667 CA 1.643 19 residues pruned to eliminate duplicates Z: 17 26.427 2.217 0.691 0.874 0.938 0.812 CA 1.368 17 residues pruned to eliminate duplicates Z: 29 21.625 2.196 0.553 0.540 0.857 0.607 CB 1.344 29 residues pruned to eliminate duplicates Z: 28 22.252 2.217 0.567 0.513 0.778 0.481 CB 1.563 28 residues pruned to eliminate duplicates Z: 18 34.984 2.346 0.899 0.714 0.941 0.706 CA 1.667 18 residues pruned to eliminate duplicates Z: 17 24.755 2.059 0.680 0.847 0.938 0.688 CA 1.417 17 residues pruned to eliminate duplicates Z: 19 31.255 2.356 0.648 0.709 0.944 0.778 CA 1.663 19 residues pruned to eliminate duplicates Z: 36 26.462 2.149 0.556 0.528 0.857 0.514 CB 1.518 34 residues pruned to eliminate duplicates Z: 16 24.207 2.270 0.717 0.816 0.933 0.800 CA 1.306 16 residues pruned to eliminate duplicates Z: 23 22.896 2.268 0.488 0.617 0.864 0.682 CA 1.500 23 residues pruned to eliminate duplicates Z: 26 25.996 2.269 0.435 0.587 0.920 0.640 CA 1.597 26 residues pruned to eliminate duplicates Z: 32 18.055 2.172 0.352 0.471 0.774 0.581 CB 1.469 32 residues pruned to eliminate duplicates Z: 26 31.529 2.247 0.757 0.586 0.920 0.680 CB 1.598 26 residues pruned to eliminate duplicates Z: 46 23.323 2.085 0.554 0.468 0.822 0.578 CB 1.349 36 residues pruned to eliminate duplicates 6 1.775 1.593 0.336 0.326 0.600 0.400 CB 0.753 ? Z: 6 2.172 1.911 0.437 0.200 0.600 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 25 27.415 2.238 0.746 0.579 0.875 0.542 CB 1.517 25 residues pruned to eliminate duplicates Z: 9 5.069 1.824 0.657 0.284 0.625 0.375 CB 1.210 9 residues pruned to eliminate duplicates Z: 89 46.824 2.091 0.709 0.534 0.909 0.602 CB 1.485 89 residues pruned to eliminate duplicates Z: 52 25.449 2.117 0.492 0.425 0.882 0.529 CB 1.383 52 residues pruned to eliminate duplicates Z: 38 27.547 2.049 0.580 0.523 0.919 0.676 CB 1.488 38 residues pruned to eliminate duplicates Z: 39 30.853 2.061 0.712 0.543 0.921 0.684 CB 1.476 39 residues pruned to eliminate duplicates Z: 40 29.545 2.049 0.835 0.515 0.897 0.692 CB 1.382 40 residues pruned to eliminate duplicates Z: 37 34.307 2.105 0.740 0.575 0.972 0.722 CB 1.493 37 residues pruned to eliminate duplicates Z: 43 30.284 2.027 0.660 0.555 0.929 0.500 CB 1.417 43 residues pruned to eliminate duplicates Z: 57 38.065 2.065 0.651 0.603 0.946 0.750 CB 1.429 57 residues pruned to eliminate duplicates Z: 17 13.891 2.115 0.368 0.317 1.000 0.500 CB 1.469 17 residues pruned to eliminate duplicates Z: 20 13.462 2.017 0.224 0.360 0.947 0.684 CB 1.535 20 residues pruned to eliminate duplicates Z: 41 32.201 2.053 0.763 0.550 1.000 0.675 CB 1.340 41 residues pruned to eliminate duplicates Z: 33 23.305 2.083 0.476 0.541 0.906 0.625 CA 1.420 33 residues pruned to eliminate duplicates Z: 22 12.750 1.952 0.455 0.263 0.905 0.381 CB 1.420 22 residues pruned to eliminate duplicates Z: 36 30.874 2.072 0.780 0.503 0.971 0.657 CB 1.452 36 residues pruned to eliminate duplicates Z: 39 27.911 2.063 0.631 0.538 0.895 0.632 CB 1.449 39 residues pruned to eliminate duplicates Z: 54 40.436 2.117 0.743 0.563 0.925 0.679 CB 1.532 54 residues pruned to eliminate duplicates Z: 30 26.230 2.123 0.518 0.580 0.966 0.655 CB 1.448 30 residues pruned to eliminate duplicates Z: 45 28.517 2.020 0.553 0.481 0.932 0.659 CB 1.500 45 residues pruned to eliminate duplicates Z: 38 35.292 2.086 0.747 0.566 1.000 0.649 CB 1.494 38 residues pruned to eliminate duplicates Z: 37 29.678 2.109 0.671 0.520 0.972 0.750 CB 1.415 37 residues pruned to eliminate duplicates Z: 30 30.434 2.147 0.836 0.620 0.897 0.690 CB 1.428 30 residues pruned to eliminate duplicates Z: 54 39.013 2.107 0.696 0.586 0.925 0.679 CB 1.493 54 residues pruned to eliminate duplicates Z: 38 31.992 2.070 0.784 0.537 0.919 0.676 CB 1.495 38 residues pruned to eliminate duplicates Z: 59 40.265 2.050 0.824 0.595 0.897 0.707 CB 1.440 59 residues pruned to eliminate duplicates Z: 37 28.611 2.086 0.705 0.486 0.944 0.694 CB 1.441 37 residues pruned to eliminate duplicates Z: 32 28.085 2.113 0.712 0.532 0.935 0.613 CB 1.445 32 residues pruned to eliminate duplicates Z: 31 31.203 2.138 0.775 0.575 0.933 0.667 CB 1.496 31 residues pruned to eliminate duplicates Z: 37 29.352 2.103 0.743 0.518 0.944 0.639 CB 1.388 37 residues pruned to eliminate duplicates Z: 67 41.026 2.122 0.702 0.572 0.924 0.561 CB 1.411 67 residues pruned to eliminate duplicates Z: 57 38.738 2.065 0.754 0.596 0.929 0.696 CB 1.404 57 residues pruned to eliminate duplicates Z: 40 30.006 2.091 0.787 0.501 0.923 0.692 CB 1.391 40 residues pruned to eliminate duplicates Z: 37 29.596 2.067 0.572 0.525 0.972 0.556 CA 1.523 37 residues pruned to eliminate duplicates Z: 36 31.142 2.063 0.709 0.552 0.943 0.657 CB 1.505 36 residues pruned to eliminate duplicates Z: 13 10.907 1.899 0.972 0.380 0.917 0.333 CB 1.042 13 residues pruned to eliminate duplicates Z: 35 26.785 2.107 0.687 0.504 0.912 0.529 CB 1.412 35 residues pruned to eliminate duplicates Z: 89 40.032 2.102 0.585 0.534 0.852 0.545 CB 1.453 89 residues pruned to eliminate duplicates Z: 59 41.614 2.061 0.769 0.590 0.914 0.603 CB 1.505 59 residues pruned to eliminate duplicates Z: 54 29.724 2.003 0.709 0.517 0.849 0.528 CB 1.382 54 residues pruned to eliminate duplicates Z: 57 39.243 2.055 0.767 0.575 0.929 0.643 CB 1.446 57 residues pruned to eliminate duplicates Z: 56 39.846 2.086 0.829 0.576 0.909 0.691 CB 1.440 56 residues pruned to eliminate duplicates Z: 23 23.923 2.020 0.741 0.684 0.864 0.545 CB 1.418 23 residues pruned to eliminate duplicates Z: 23 26.077 2.053 0.839 0.705 0.818 0.636 CA 1.494 23 residues pruned to eliminate duplicates Z: 22 25.245 2.043 0.816 0.705 0.857 0.810 CA 1.438 22 residues pruned to eliminate duplicates Z: 56 36.160 2.064 0.760 0.593 0.855 0.600 CB 1.437 56 residues pruned to eliminate duplicates Z: 19 28.511 2.107 0.832 0.701 0.944 0.722 CB 1.535 19 residues pruned to eliminate duplicates Z: 27 23.652 1.933 0.633 0.663 0.885 0.538 CB 1.429 27 residues pruned to eliminate duplicates Z: 30 32.075 2.035 0.979 0.654 0.897 0.655 CB 1.430 30 residues pruned to eliminate duplicates Z: 23 19.504 1.985 0.722 0.628 0.864 0.636 CB 1.249 23 residues pruned to eliminate duplicates Z: 22 22.542 2.025 0.869 0.659 0.857 0.667 CB 1.309 22 residues pruned to eliminate duplicates Z: 57 39.984 2.095 0.803 0.581 0.929 0.643 CB 1.410 57 residues pruned to eliminate duplicates Z: 32 24.235 1.993 0.863 0.601 0.806 0.548 CB 1.320 32 residues pruned to eliminate duplicates Z: 22 23.648 1.999 0.945 0.674 0.905 0.619 CB 1.250 22 residues pruned to eliminate duplicates Z: 56 34.704 2.020 0.833 0.570 0.873 0.582 CB 1.354 56 residues pruned to eliminate duplicates Z: 22 22.975 2.053 0.883 0.659 0.905 0.476 CB 1.236 22 residues pruned to eliminate duplicates Z: 24 22.062 1.986 0.731 0.633 0.870 0.565 CB 1.359 24 residues pruned to eliminate duplicates Z: 57 42.932 2.064 0.908 0.603 0.911 0.536 CB 1.450 57 residues pruned to eliminate duplicates Z: 34 23.455 2.019 0.724 0.559 0.848 0.455 CB 1.305 34 residues pruned to eliminate duplicates Z: 23 25.433 2.020 0.958 0.682 0.864 0.545 CB 1.342 23 residues pruned to eliminate duplicates Z: 71 31.540 1.992 0.731 0.475 0.871 0.514 CB 1.287 71 residues pruned to eliminate duplicates Z: 66 32.258 2.048 0.600 0.501 0.846 0.600 CB 1.441 66 residues pruned to eliminate duplicates Z: 31 23.439 2.052 0.705 0.605 0.800 0.633 CB 1.384 31 residues pruned to eliminate duplicates Z: 36 25.228 2.011 0.809 0.565 0.800 0.600 CB 1.377 36 residues pruned to eliminate duplicates Z: 74 33.092 2.016 0.699 0.508 0.836 0.562 CB 1.342 74 residues pruned to eliminate duplicates Z: 33 22.913 2.041 0.674 0.586 0.844 0.625 CB 1.293 33 residues pruned to eliminate duplicates Z: 11 8.407 2.038 0.465 0.400 0.800 0.500 CB 1.237 11 residues pruned to eliminate duplicates Z: 10 11.569 1.919 0.697 0.574 0.889 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 41 25.230 1.995 0.729 0.526 0.850 0.525 CB 1.327 41 residues pruned to eliminate duplicates Z: 19 11.323 1.998 0.543 0.368 0.833 0.444 CB 1.197 19 residues pruned to eliminate duplicates Z: 30 14.154 1.843 0.692 0.339 0.862 0.483 CB 1.166 30 residues pruned to eliminate duplicates Z: 16 10.977 1.871 0.628 0.487 0.867 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 22 12.889 1.805 0.750 0.435 0.762 0.524 CB 1.249 22 residues pruned to eliminate duplicates Z: 24 13.103 1.826 0.659 0.400 0.826 0.522 CB 1.213 24 residues pruned to eliminate duplicates Z: 20 10.466 1.897 0.711 0.389 0.789 0.579 CB 1.054 16 residues pruned to eliminate duplicates Z: 6 7.636 1.785 0.461 0.416 1.000 0.800 CA 1.429 6 residues pruned to eliminate duplicates Z: 23 11.591 1.955 0.421 0.361 0.909 0.682 CB 1.137 23 residues pruned to eliminate duplicates Z: 22 13.551 1.839 0.572 0.376 0.952 0.619 CB 1.226 22 residues pruned to eliminate duplicates Z: 23 12.244 1.934 0.407 0.357 0.955 0.682 CB 1.173 29 residues pruned to eliminate duplicates Z: 6 3.139 1.497 0.420 0.365 1.000 0.400 CB 0.764 6 residues pruned to eliminate duplicates Z: 21 7.669 1.772 0.392 0.302 0.800 0.550 CB 1.083 21 residues pruned to eliminate duplicates Z: 36 17.504 1.788 0.484 0.401 0.886 0.457 CB 1.397 36 residues pruned to eliminate duplicates Z: 28 11.634 1.799 0.571 0.417 0.778 0.407 CB 1.111 28 residues pruned to eliminate duplicates Z: 10 6.472 1.559 0.218 0.584 1.000 0.444 CB 1.048 10 residues pruned to eliminate duplicates Z: 21 14.922 1.840 0.430 0.474 0.900 0.600 CB 1.446 21 residues pruned to eliminate duplicates Z: 11 11.445 1.687 0.830 0.582 0.900 0.500 N 1.204 11 residues pruned to eliminate duplicates Z: 19 17.596 1.837 0.487 0.533 1.000 0.556 CA 1.469 19 residues pruned to eliminate duplicates Z: 16 10.211 1.723 0.348 0.496 0.933 0.533 CB 1.222 16 residues pruned to eliminate duplicates Z: 18 16.148 1.888 0.563 0.459 0.941 0.471 CB 1.470 18 residues pruned to eliminate duplicates Z: 16 7.671 1.621 0.312 0.489 0.867 0.400 CB 1.087 16 residues pruned to eliminate duplicates Z: 16 8.281 1.627 0.217 0.389 1.000 0.400 CB 1.216 16 residues pruned to eliminate duplicates Z: 19 9.088 1.742 0.351 0.331 0.833 0.556 CB 1.314 19 residues pruned to eliminate duplicates Z: 38 15.765 1.841 0.363 0.382 0.919 0.405 CB 1.273 38 residues pruned to eliminate duplicates Z: 15 6.788 1.757 0.210 0.446 0.786 0.500 CB 1.148 15 residues pruned to eliminate duplicates Z: 18 18.338 1.979 0.604 0.486 0.941 0.294 CB 1.510 18 residues pruned to eliminate duplicates Z: 34 18.120 1.783 0.563 0.402 0.939 0.394 CB 1.336 34 residues pruned to eliminate duplicates Z: 25 14.340 1.721 0.593 0.452 0.917 0.458 CB 1.224 25 residues pruned to eliminate duplicates Z: 16 15.510 1.900 0.672 0.376 1.000 0.400 CB 1.438 16 residues pruned to eliminate duplicates Z: 21 17.508 1.801 0.597 0.521 1.000 0.650 CA 1.334 21 residues pruned to eliminate duplicates Z: 24 14.072 1.726 0.541 0.436 0.913 0.522 CB 1.290 24 residues pruned to eliminate duplicates Z: 25 18.358 1.826 0.501 0.547 0.958 0.458 CB 1.363 25 residues pruned to eliminate duplicates Z: 21 14.432 1.904 0.320 0.499 0.900 0.350 CB 1.428 21 residues pruned to eliminate duplicates Z: 17 11.755 1.969 0.384 0.391 0.875 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 27 18.313 1.814 0.456 0.543 0.923 0.500 CB 1.412 27 residues pruned to eliminate duplicates Z: 33 16.992 1.817 0.512 0.458 0.875 0.469 CB 1.304 33 residues pruned to eliminate duplicates Z: 38 21.059 1.814 0.528 0.534 0.919 0.622 CB 1.315 38 residues pruned to eliminate duplicates Z: 15 11.245 1.689 0.517 0.491 0.929 0.643 CA 1.274 15 residues pruned to eliminate duplicates Z: 30 14.417 1.810 0.332 0.511 0.862 0.448 CB 1.273 30 residues pruned to eliminate duplicates Z: 12 8.683 1.835 0.784 0.343 0.818 0.364 CB 1.159 12 residues pruned to eliminate duplicates Z: 33 19.014 1.899 0.738 0.371 0.844 0.500 CB 1.386 33 residues pruned to eliminate duplicates Z: 13 7.165 1.865 0.794 0.347 0.667 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 46 16.966 1.898 0.606 0.301 0.867 0.444 CB 1.196 46 residues pruned to eliminate duplicates Z: 34 18.859 1.970 0.600 0.386 0.909 0.455 CB 1.293 34 residues pruned to eliminate duplicates Z: 17 11.138 2.044 0.773 0.430 0.875 0.438 CB 0.945 17 residues pruned to eliminate duplicates Z: 39 20.149 1.971 0.667 0.387 0.895 0.526 CB 1.253 39 residues pruned to eliminate duplicates Z: 17 10.820 2.016 0.910 0.296 0.750 0.438 CB 1.177 17 residues pruned to eliminate duplicates Z: 16 10.617 2.021 0.745 0.404 0.800 0.533 CB 1.075 16 residues pruned to eliminate duplicates Z: 11 3.674 1.812 0.627 0.225 0.600 0.400 CB 0.906 11 residues pruned to eliminate duplicates Z: 9 5.694 2.084 0.664 0.343 0.875 0.250 CB 0.787 9 residues pruned to eliminate duplicates Z: 20 7.921 1.665 0.722 0.254 0.842 0.316 CB 0.998 20 residues pruned to eliminate duplicates Z: 40 35.412 2.147 0.716 0.573 0.974 0.615 CB 1.472 40 residues pruned to eliminate duplicates Z: 26 14.256 2.029 0.572 0.382 0.800 0.280 CB 1.267 26 residues pruned to eliminate duplicates Z: 12 11.711 2.159 0.549 0.259 0.909 0.545 CB 1.531 12 residues pruned to eliminate duplicates Z: 34 14.929 1.927 0.624 0.340 0.818 0.394 CB 1.207 34 residues pruned to eliminate duplicates Z: 20 18.475 2.007 0.518 0.464 1.000 0.474 CB 1.444 20 residues pruned to eliminate duplicates Z: 31 21.322 2.024 0.672 0.380 1.000 0.500 CB 1.306 31 residues pruned to eliminate duplicates Z: 28 15.061 1.944 0.599 0.371 0.889 0.444 CB 1.204 28 residues pruned to eliminate duplicates Z: 34 17.446 1.982 0.670 0.367 0.909 0.394 CB 1.165 34 residues pruned to eliminate duplicates Z: 36 14.835 1.871 0.491 0.324 0.943 0.429 CB 1.157 36 residues pruned to eliminate duplicates Z: 22 17.399 2.084 0.609 0.397 0.952 0.571 CB 1.325 22 residues pruned to eliminate duplicates Z: 25 14.781 1.972 0.444 0.396 0.875 0.583 CB 1.351 25 residues pruned to eliminate duplicates Z: 19 12.117 2.044 0.431 0.366 0.889 0.444 CB 1.268 19 residues pruned to eliminate duplicates Z: 24 14.927 2.001 0.637 0.400 0.913 0.652 CB 1.157 24 residues pruned to eliminate duplicates Z: 29 19.402 2.024 0.601 0.438 0.893 0.536 CB 1.351 29 residues pruned to eliminate duplicates Z: 19 14.258 2.074 0.720 0.401 0.889 0.611 CB 1.177 19 residues pruned to eliminate duplicates Z: 12 11.700 2.068 0.469 0.377 0.909 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 21 13.739 1.808 0.759 0.379 0.900 0.550 CB 1.221 21 residues pruned to eliminate duplicates Z: 28 20.345 2.040 0.803 0.463 0.889 0.630 CB 1.244 28 residues pruned to eliminate duplicates Z: 11 10.858 1.800 0.971 0.426 0.900 0.400 CB 1.161 11 residues pruned to eliminate duplicates Z: 8 7.406 1.849 0.884 0.407 0.714 0.429 CB 1.241 8 residues pruned to eliminate duplicates Z: 40 27.884 2.024 0.646 0.526 0.846 0.564 CB 1.543 40 residues pruned to eliminate duplicates Z: 48 25.500 1.983 0.493 0.426 0.915 0.617 CB 1.482 48 residues pruned to eliminate duplicates Z: 9 7.712 1.882 0.380 0.353 0.875 0.625 CB 1.408 9 residues pruned to eliminate duplicates Z: 57 36.334 2.065 0.646 0.534 0.964 0.625 CB 1.433 57 residues pruned to eliminate duplicates Z: 81 36.849 2.022 0.657 0.470 0.925 0.562 CB 1.371 81 residues pruned to eliminate duplicates Z: 47 32.727 2.056 0.611 0.502 0.957 0.696 CB 1.520 47 residues pruned to eliminate duplicates Z: 57 31.937 2.048 0.502 0.536 0.946 0.607 CB 1.414 57 residues pruned to eliminate duplicates Z: 46 30.257 2.079 0.556 0.491 0.956 0.667 CB 1.473 46 residues pruned to eliminate duplicates Z: 37 25.371 2.054 0.484 0.466 0.944 0.611 CB 1.521 37 residues pruned to eliminate duplicates Z: 62 36.889 2.048 0.657 0.528 0.918 0.705 CB 1.474 62 residues pruned to eliminate duplicates Z: 46 36.474 2.095 0.647 0.565 0.956 0.600 CB 1.548 46 residues pruned to eliminate duplicates Z: 62 36.886 2.061 0.618 0.531 0.934 0.607 CB 1.471 62 residues pruned to eliminate duplicates Z: 33 25.290 2.091 0.705 0.407 0.938 0.500 CB 1.476 33 residues pruned to eliminate duplicates Z: 55 35.262 2.097 0.606 0.544 0.907 0.722 CB 1.505 55 residues pruned to eliminate duplicates Z: 42 29.309 2.040 0.481 0.537 0.927 0.610 CB 1.576 42 residues pruned to eliminate duplicates Z: 46 37.382 2.124 0.619 0.598 0.933 0.756 CB 1.580 46 residues pruned to eliminate duplicates Z: 38 32.337 2.053 0.615 0.557 0.973 0.676 CA 1.560 38 residues pruned to eliminate duplicates Z: 59 28.767 1.987 0.620 0.408 0.914 0.483 CB 1.415 59 residues pruned to eliminate duplicates Z: 46 33.427 2.041 0.656 0.538 0.911 0.689 CB 1.559 46 residues pruned to eliminate duplicates Z: 49 38.963 2.087 0.629 0.577 0.958 0.625 CB 1.603 49 residues pruned to eliminate duplicates Z: 8 3.743 1.663 0.825 0.273 0.571 0.429 N 1.056 8 residues pruned to eliminate duplicates Z: 37 26.733 2.055 0.449 0.514 0.917 0.639 CB 1.610 37 residues pruned to eliminate duplicates Z: 54 36.179 2.088 0.606 0.560 0.906 0.736 CB 1.544 54 residues pruned to eliminate duplicates Z: 56 39.516 2.090 0.720 0.548 0.909 0.655 CB 1.555 56 residues pruned to eliminate duplicates Z: 47 38.795 2.142 0.672 0.592 0.913 0.674 CB 1.601 47 residues pruned to eliminate duplicates Z: 25 21.688 2.023 0.639 0.427 0.917 0.583 CB 1.572 25 residues pruned to eliminate duplicates Z: 38 30.569 2.059 0.714 0.543 0.919 0.622 CB 1.486 38 residues pruned to eliminate duplicates Z: 47 37.580 2.103 0.677 0.598 0.935 0.674 CB 1.530 47 residues pruned to eliminate duplicates Z: 44 30.274 2.053 0.633 0.574 0.860 0.698 CB 1.490 44 residues pruned to eliminate duplicates Z: 49 37.772 2.078 0.622 0.598 0.958 0.667 CB 1.538 49 residues pruned to eliminate duplicates Z: 37 36.537 2.146 0.714 0.605 0.917 0.694 CB 1.633 37 residues pruned to eliminate duplicates Z: 46 40.010 2.131 0.710 0.608 0.956 0.733 CB 1.546 46 residues pruned to eliminate duplicates Z: 46 41.911 2.133 0.704 0.618 0.978 0.689 CB 1.573 46 residues pruned to eliminate duplicates Z: 46 40.210 2.128 0.695 0.613 0.978 0.689 CB 1.527 46 residues pruned to eliminate duplicates Z: 54 38.042 2.087 0.634 0.551 0.943 0.698 CB 1.545 54 residues pruned to eliminate duplicates Z: 64 34.815 1.966 0.713 0.518 0.921 0.603 CB 1.390 64 residues pruned to eliminate duplicates Z: 54 40.255 2.087 0.748 0.562 0.943 0.679 CB 1.513 54 residues pruned to eliminate duplicates Z: 78 41.752 2.061 0.789 0.516 0.922 0.623 CB 1.377 78 residues pruned to eliminate duplicates Z: 47 43.330 2.128 0.832 0.589 0.957 0.696 CB 1.574 47 residues pruned to eliminate duplicates Z: 51 41.135 2.064 0.884 0.570 0.920 0.720 CB 1.519 51 residues pruned to eliminate duplicates Z: 55 38.802 2.094 0.781 0.528 0.889 0.648 CB 1.550 55 residues pruned to eliminate duplicates Z: 52 39.345 2.063 0.886 0.568 0.922 0.627 CB 1.439 52 residues pruned to eliminate duplicates Z: 55 41.238 2.056 0.897 0.531 0.926 0.648 CB 1.506 55 residues pruned to eliminate duplicates Z: 45 45.087 2.145 0.799 0.633 1.000 0.727 CB 1.555 45 residues pruned to eliminate duplicates Z: 43 40.312 2.101 0.848 0.578 0.952 0.738 CB 1.561 43 residues pruned to eliminate duplicates Z: 54 41.582 2.067 0.861 0.556 0.925 0.679 CB 1.521 54 residues pruned to eliminate duplicates Z: 58 38.870 2.064 0.798 0.541 0.912 0.719 CB 1.461 58 residues pruned to eliminate duplicates Z: 16 7.160 1.886 0.103 0.365 0.933 0.600 CB 1.100 16 residues pruned to eliminate duplicates Z: 6 4.708 1.483 0.546 0.388 1.000 0.600 CA 1.035 6 residues pruned to eliminate duplicates Z: 47 41.466 2.109 0.805 0.584 0.935 0.717 CB 1.585 47 residues pruned to eliminate duplicates Z: 45 42.263 2.140 0.770 0.575 0.977 0.682 CB 1.600 45 residues pruned to eliminate duplicates Z: 56 38.876 2.085 0.811 0.512 0.909 0.673 CB 1.510 56 residues pruned to eliminate duplicates Z: 30 23.811 2.091 0.486 0.524 0.931 0.517 CA 1.492 30 residues pruned to eliminate duplicates Z: 29 26.431 2.053 0.649 0.560 0.964 0.714 CA 1.444 29 residues pruned to eliminate duplicates Z: 32 26.451 2.012 0.619 0.586 0.935 0.548 CA 1.435 32 residues pruned to eliminate duplicates Z: 33 19.083 1.977 0.497 0.437 0.875 0.625 CA 1.390 33 residues pruned to eliminate duplicates Z: 24 24.489 2.085 0.633 0.607 0.957 0.609 CA 1.417 24 residues pruned to eliminate duplicates Z: 24 28.369 2.097 0.751 0.613 1.000 0.696 CA 1.448 24 residues pruned to eliminate duplicates Z: 23 28.049 2.110 0.800 0.627 0.955 0.591 CA 1.464 23 residues pruned to eliminate duplicates Z: 18 21.468 1.873 0.862 0.828 0.941 0.706 CA 1.194 18 residues pruned to eliminate duplicates Z: 26 23.269 2.032 0.633 0.609 0.880 0.640 CA 1.436 26 residues pruned to eliminate duplicates Z: 22 29.246 2.111 0.808 0.678 0.952 0.667 CA 1.491 22 residues pruned to eliminate duplicates Z: 22 27.660 2.108 0.848 0.663 0.905 0.667 CA 1.473 22 residues pruned to eliminate duplicates Z: 23 28.910 2.086 0.890 0.621 0.955 0.636 CA 1.461 23 residues pruned to eliminate duplicates Z: 29 26.135 2.090 0.665 0.519 0.893 0.536 CA 1.559 29 residues pruned to eliminate duplicates Z: 22 30.402 2.105 0.921 0.645 1.000 0.667 CA 1.434 22 residues pruned to eliminate duplicates Z: 23 30.279 2.113 0.828 0.638 1.000 0.773 CA 1.469 23 residues pruned to eliminate duplicates Z: 22 31.205 2.101 1.005 0.680 0.952 0.667 CA 1.438 22 residues pruned to eliminate duplicates Z: 15 25.381 2.112 0.723 0.893 0.929 0.786 CA 1.441 15 residues pruned to eliminate duplicates Z: 24 23.629 2.104 0.772 0.557 0.870 0.565 CA 1.438 24 residues pruned to eliminate duplicates Z: 21 29.230 2.127 0.872 0.650 1.000 0.700 CA 1.427 21 residues pruned to eliminate duplicates Z: 31 24.891 2.026 0.747 0.543 0.900 0.533 CA 1.368 31 residues pruned to eliminate duplicates Z: 25 25.954 2.093 0.733 0.601 0.917 0.625 CA 1.448 25 residues pruned to eliminate duplicates Z: 22 25.247 2.093 0.791 0.617 0.952 0.762 CA 1.382 22 residues pruned to eliminate duplicates Z: 31 24.560 2.043 0.740 0.512 0.900 0.700 CA 1.385 31 residues pruned to eliminate duplicates Z: 27 24.617 1.917 0.794 0.592 0.923 0.577 CA 1.392 27 residues pruned to eliminate duplicates Z: 23 27.099 2.115 0.875 0.616 0.909 0.636 CA 1.436 23 residues pruned to eliminate duplicates Z: 22 24.519 2.083 0.839 0.591 0.952 0.619 CA 1.344 22 residues pruned to eliminate duplicates 427 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 8 D: 7 E: 85 F: 47 G: 104 H: 6 I: 42 J: 78 K: 29 CC for partial structure against native data = 35.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.613, Connect. = 0.713 for dens.mod. cycle 1 = 0.305, Contrast = 0.712, Connect. = 0.742 for dens.mod. cycle 2 = 0.305, Contrast = 0.856, Connect. = 0.772 for dens.mod. cycle 3 = 0.305, Contrast = 0.874, Connect. = 0.774 for dens.mod. cycle 4 = 0.305, Contrast = 0.893, Connect. = 0.776 for dens.mod. cycle 5 = 0.305, Contrast = 0.897, Connect. = 0.778 for dens.mod. cycle 6 = 0.305, Contrast = 0.903, Connect. = 0.779 for dens.mod. cycle 7 = 0.305, Contrast = 0.904, Connect. = 0.780 for dens.mod. cycle 8 = 0.305, Contrast = 0.905, Connect. = 0.781 for dens.mod. cycle 9 TimeTaking 124.55