null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:21:20 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: ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.ins Phases from ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.phi Native data from ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.hkl Listing output to ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.lst Phases output to ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.phs Poly-Ala trace output to ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 45394 Reflections read from file ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.phi 45394 Reflections read from file ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.hkl 45394 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000047h^2 -0.000143k^2 +0.000077l^2 +0.000000kl +0.000000hl +0.000000hk 54 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 47 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|> = 0.684 = 0.300, Contrast = 0.390, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.643, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.662, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.665, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2787 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 908 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 26.301 1.810 0.906 0.947 1.000 0.700 CB 1.178 B: 22 28.287 1.815 0.696 0.900 1.000 0.762 CB 1.432 C: 6 5.307 1.659 0.562 0.822 0.800 0.800 CB 0.866 D: 22 29.627 1.810 0.788 0.898 1.000 0.571 CB 1.429 22 residues pruned to eliminate duplicates E: 22 27.090 1.835 0.567 0.947 1.000 0.952 CB 1.422 5 residues pruned to eliminate duplicates F: 21 25.593 1.815 0.689 0.933 1.000 1.000 CB 1.303 G: 20 27.596 1.832 0.673 0.902 0.947 0.579 CB 1.555 20 residues pruned to eliminate duplicates H: 14 5.026 1.762 0.055 0.365 0.923 0.385 CB 0.940 I: 22 27.813 1.792 0.687 0.923 0.952 0.905 CB 1.481 22 residues pruned to eliminate duplicates J: 22 28.604 1.782 0.867 0.923 1.000 0.762 CB 1.318 21 residues pruned to eliminate duplicates K: 10 12.245 1.803 0.988 0.649 0.889 0.667 CB 1.115 L: 23 23.114 1.735 0.571 0.932 1.000 1.000 CB 1.263 23 residues pruned to eliminate duplicates M: 6 8.529 1.688 0.216 0.853 1.000 1.000 CB 1.373 6 residues pruned to eliminate duplicates N: 23 24.086 1.750 0.696 0.917 0.955 0.818 CB 1.280 22 residues pruned to eliminate duplicates O: 22 28.191 1.786 0.795 0.895 1.000 0.857 CB 1.376 22 residues pruned to eliminate duplicates P: 10 7.045 1.572 0.841 0.479 0.778 0.556 CB 1.066 Q: 18 9.932 1.743 0.764 0.262 0.765 0.529 N 1.345 R: 14 7.896 1.678 0.342 0.337 0.923 0.538 CB 1.259 S: 50 24.344 1.738 0.512 0.565 0.959 0.653 CB 1.296 23 residues pruned to eliminate duplicates T: 6 14.610 1.644 1.013 0.859 1.000 1.000 N 1.452 U: 23 24.420 1.768 0.744 0.877 0.955 0.864 CB 1.285 23 residues pruned to eliminate duplicates V: 8 6.648 1.768 0.508 0.580 0.714 0.571 CB 1.221 W: 20 9.266 1.687 0.453 0.565 0.842 0.632 CB 0.967 X: 22 26.814 1.778 0.853 0.924 1.000 0.857 CB 1.247 22 residues pruned to eliminate duplicates Y: 72 35.484 1.829 0.775 0.567 0.901 0.690 CB 1.350 22 residues pruned to eliminate duplicates Z: 22 25.133 1.804 0.785 0.911 0.952 0.952 CB 1.268 22 residues pruned to eliminate duplicates Z: 6 5.293 1.516 0.386 0.440 1.000 0.400 O 1.198 Z: 12 6.606 1.705 0.140 0.373 1.000 0.636 CB 1.174 10 residues pruned to eliminate duplicates Z: 7 4.574 1.600 0.495 0.328 0.833 0.500 CA 1.131 Z: 23 30.069 1.782 0.791 0.888 0.955 0.636 CB 1.515 22 residues pruned to eliminate duplicates Z: 23 17.281 1.760 0.592 0.517 1.000 0.818 CB 1.294 Z: 12 6.961 1.585 0.449 0.370 0.909 0.636 CB 1.156 Z: 21 14.985 1.730 0.562 0.518 0.950 0.550 CB 1.283 Z: 17 9.973 1.748 0.324 0.415 0.875 0.688 CB 1.345 Z: 48 28.632 1.767 0.674 0.578 0.936 0.723 CB 1.400 19 residues pruned to eliminate duplicates Z: 21 26.250 1.811 0.725 0.888 1.000 0.800 CB 1.354 21 residues pruned to eliminate duplicates Z: 22 27.668 1.836 0.645 0.886 1.000 0.714 CB 1.442 22 residues pruned to eliminate duplicates Z: 8 8.181 1.699 0.959 0.261 0.857 0.429 N 1.424 6 residues pruned to eliminate duplicates Z: 23 30.338 1.761 0.871 0.908 1.000 0.636 CB 1.395 23 residues pruned to eliminate duplicates Z: 9 9.305 1.604 0.653 0.859 0.875 0.625 CB 1.043 Z: 13 8.270 1.710 0.245 0.312 0.917 0.500 CB 1.505 13 residues pruned to eliminate duplicates Z: 22 17.276 1.838 0.601 0.470 0.952 0.619 CB 1.387 22 residues pruned to eliminate duplicates Z: 8 7.452 1.517 0.758 0.579 0.857 0.571 CB 1.142 Z: 22 23.313 1.814 0.550 0.911 1.000 0.857 CB 1.282 22 residues pruned to eliminate duplicates Z: 17 12.092 1.784 0.488 0.486 0.938 0.500 CB 1.231 Z: 12 14.929 1.749 0.644 0.832 0.909 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 10 12.324 1.819 0.154 0.909 1.000 1.000 CB 1.389 Z: 22 27.152 1.780 0.811 0.920 0.952 0.905 CB 1.359 22 residues pruned to eliminate duplicates Z: 10 6.023 1.740 0.099 0.389 0.889 0.556 CB 1.329 Z: 10 17.909 1.777 0.696 0.876 1.000 0.889 CA 1.439 9 residues pruned to eliminate duplicates Z: 19 14.794 1.744 0.630 0.575 0.944 0.611 CB 1.209 7 residues pruned to eliminate duplicates Z: 25 11.306 1.695 0.594 0.375 0.833 0.583 CB 1.172 22 residues pruned to eliminate duplicates Z: 19 11.960 1.750 0.639 0.410 0.778 0.556 CA 1.389 Z: 13 9.177 1.512 0.787 0.685 0.750 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 8 7.360 1.741 0.542 0.517 0.857 0.571 CB 1.189 Z: 11 12.033 1.621 0.324 0.878 1.000 0.800 CA 1.287 Z: 8 9.853 1.756 0.558 0.464 1.000 0.429 CB 1.411 Z: 29 16.807 1.720 0.520 0.529 0.929 0.643 CB 1.272 29 residues pruned to eliminate duplicates Z: 20 11.824 1.749 0.507 0.366 0.895 0.474 CB 1.328 20 residues pruned to eliminate duplicates Z: 23 26.809 1.813 0.884 0.888 0.864 0.864 CB 1.395 23 residues pruned to eliminate duplicates Z: 12 7.132 1.749 0.479 0.376 0.818 0.455 CB 1.160 12 residues pruned to eliminate duplicates Z: 22 23.922 1.779 0.706 0.908 1.000 0.857 CB 1.221 22 residues pruned to eliminate duplicates Z: 9 11.064 1.781 1.070 0.679 0.875 0.750 CB 1.028 9 residues pruned to eliminate duplicates Z: 27 9.876 1.660 0.475 0.309 0.731 0.346 N 1.339 19 residues pruned to eliminate duplicates Z: 50 21.093 1.779 0.707 0.501 0.898 0.673 CB 1.104 37 residues pruned to eliminate duplicates Z: 8 9.718 1.862 0.476 0.491 1.000 0.571 CB 1.349 Z: 6 4.558 1.374 0.445 0.716 1.000 0.800 CB 0.845 Z: 32 30.369 1.823 0.614 0.785 0.968 0.710 CB 1.490 32 residues pruned to eliminate duplicates Z: 20 21.120 1.727 0.691 0.843 0.947 0.632 CB 1.304 20 residues pruned to eliminate duplicates Z: 39 14.348 1.700 0.391 0.421 0.921 0.658 CB 1.160 25 residues pruned to eliminate duplicates Z: 13 8.810 1.556 0.732 0.517 0.750 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 22 10.627 1.773 0.638 0.368 0.952 0.619 CB 0.965 Z: 15 7.577 1.698 0.307 0.430 0.929 0.643 CB 1.057 15 residues pruned to eliminate duplicates Z: 11 7.546 1.743 0.281 0.626 0.900 0.800 CB 1.055 Z: 22 11.247 1.746 0.496 0.414 0.857 0.571 CB 1.200 22 residues pruned to eliminate duplicates Z: 6 4.225 1.629 -0.060 0.559 1.000 0.800 CB 1.165 6 residues pruned to eliminate duplicates Z: 9 11.420 1.781 0.444 0.660 1.000 0.750 CB 1.353 Z: 20 9.031 1.720 0.417 0.505 0.895 0.632 CB 0.945 20 residues pruned to eliminate duplicates Z: 29 12.138 1.702 0.570 0.385 0.857 0.571 CB 1.131 29 residues pruned to eliminate duplicates Z: 15 5.958 1.754 0.115 0.284 0.929 0.357 CB 1.120 12 residues pruned to eliminate duplicates Z: 7 6.357 1.869 0.419 0.394 0.667 0.500 N 1.642 7 residues pruned to eliminate duplicates Z: 8 7.295 1.563 0.353 0.655 1.000 0.857 O 1.128 Z: 23 25.661 1.765 0.647 0.916 1.000 0.955 CB 1.328 23 residues pruned to eliminate duplicates Z: 21 23.619 1.811 0.443 0.930 1.000 0.950 CB 1.413 21 residues pruned to eliminate duplicates Z: 7 6.118 1.601 0.492 0.552 0.833 0.500 N 1.193 7 residues pruned to eliminate duplicates Z: 19 8.125 1.733 0.283 0.348 0.889 0.611 CB 1.142 Z: 24 14.483 1.764 0.528 0.473 0.913 0.522 CB 1.262 10 residues pruned to eliminate duplicates Z: 17 10.837 1.750 0.726 0.356 1.000 0.562 CB 1.048 17 residues pruned to eliminate duplicates Z: 8 5.280 1.643 0.461 0.695 0.857 0.571 CB 0.811 6 residues pruned to eliminate duplicates Z: 12 7.799 1.746 0.192 0.478 1.000 0.545 CB 1.155 12 residues pruned to eliminate duplicates Z: 22 15.595 1.734 0.756 0.396 0.952 0.381 CB 1.309 16 residues pruned to eliminate duplicates Z: 20 13.403 1.704 0.448 0.574 0.895 0.368 CB 1.296 20 residues pruned to eliminate duplicates Z: 28 11.876 1.701 0.445 0.491 0.852 0.593 CB 1.101 26 residues pruned to eliminate duplicates Z: 11 5.501 1.496 0.347 0.472 0.800 0.700 CB 1.110 Z: 38 17.508 1.703 0.598 0.431 0.892 0.432 CB 1.274 10 residues pruned to eliminate duplicates Z: 10 9.215 1.755 0.439 0.457 1.000 0.556 CB 1.271 Z: 10 5.724 1.588 0.257 0.438 0.889 0.667 CB 1.146 Z: 22 22.237 1.774 0.691 0.913 1.000 0.714 CB 1.145 22 residues pruned to eliminate duplicates Z: 6 3.055 1.618 0.334 0.534 0.800 0.600 CB 0.765 Z: 23 26.500 1.764 0.603 0.894 1.000 0.773 CB 1.433 23 residues pruned to eliminate duplicates Z: 10 15.459 1.699 1.014 0.634 1.000 0.778 CA 1.328 10 residues pruned to eliminate duplicates Z: 11 7.592 1.646 0.470 0.638 0.900 0.900 CB 0.969 14 residues pruned to eliminate duplicates Z: 7 9.883 1.502 0.787 0.807 1.000 0.833 CA 1.150 6 residues pruned to eliminate duplicates Z: 89 40.984 1.812 0.684 0.572 0.955 0.659 CB 1.399 121 residues pruned to eliminate duplicates Z: 7 4.484 1.620 0.031 0.436 0.833 0.333 CB 1.405 7 residues pruned to eliminate duplicates Z: 22 31.653 1.846 0.844 0.918 1.000 0.762 CB 1.431 22 residues pruned to eliminate duplicates Z: 20 22.259 1.818 0.741 0.940 1.000 0.684 CB 1.120 22 residues pruned to eliminate duplicates Z: 6 2.611 1.461 0.429 0.299 0.800 0.400 CB 0.875 Z: 10 15.841 1.787 0.495 0.915 1.000 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 10 9.079 1.765 0.155 0.670 0.889 0.667 CB 1.428 Z: 11 10.014 1.701 0.615 0.473 0.800 0.400 O 1.481 11 residues pruned to eliminate duplicates Z: 11 19.484 1.721 0.824 0.896 1.000 0.900 CB 1.405 9 residues pruned to eliminate duplicates Z: 23 29.201 1.806 0.964 0.891 0.955 0.682 CB 1.322 22 residues pruned to eliminate duplicates Z: 7 4.155 1.387 0.427 0.415 0.833 0.500 O 1.124 Z: 17 12.142 1.774 0.615 0.547 0.812 0.625 CB 1.245 17 residues pruned to eliminate duplicates Z: 9 6.782 1.742 0.619 0.645 0.875 0.750 CB 0.848 Z: 25 13.277 1.790 0.476 0.472 0.917 0.583 CB 1.152 25 residues pruned to eliminate duplicates Z: 6 8.902 1.728 0.665 0.644 1.000 0.800 CB 1.210 Z: 53 27.786 1.751 0.520 0.650 0.962 0.596 CB 1.310 53 residues pruned to eliminate duplicates Z: 40 16.652 1.759 0.510 0.449 0.897 0.590 CB 1.179 40 residues pruned to eliminate duplicates Z: 24 14.541 1.727 0.629 0.483 0.870 0.652 CB 1.260 24 residues pruned to eliminate duplicates Z: 28 29.068 1.865 0.727 0.696 1.000 0.889 CB 1.452 28 residues pruned to eliminate duplicates Z: 22 22.276 1.763 0.704 0.897 1.000 0.762 CB 1.159 20 residues pruned to eliminate duplicates Z: 18 12.289 1.673 0.624 0.453 0.882 0.706 CB 1.304 18 residues pruned to eliminate duplicates Z: 23 30.938 1.788 0.893 0.943 1.000 0.864 CB 1.351 23 residues pruned to eliminate duplicates Z: 38 23.198 1.768 0.715 0.490 0.973 0.703 CB 1.305 35 residues pruned to eliminate duplicates Z: 22 7.814 1.721 0.207 0.436 0.857 0.571 CB 1.024 22 residues pruned to eliminate duplicates Z: 6 3.515 1.645 1.039 0.645 0.600 0.400 CB 0.682 Z: 23 15.700 1.748 0.548 0.568 0.955 0.727 CB 1.213 20 residues pruned to eliminate duplicates Z: 9 8.108 1.561 0.643 0.684 1.000 0.875 CB 0.944 Z: 13 17.999 1.632 0.755 0.881 1.000 0.750 N 1.313 11 residues pruned to eliminate duplicates Z: 10 5.555 1.713 0.280 0.458 0.889 0.778 CB 0.991 Z: 15 10.029 1.793 0.248 0.445 0.929 0.643 CB 1.366 10 residues pruned to eliminate duplicates Z: 97 35.193 1.774 0.622 0.550 0.896 0.562 CB 1.327 97 residues pruned to eliminate duplicates Z: 10 8.215 1.811 0.585 0.460 0.778 0.444 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 7.022 1.375 1.003 0.609 1.000 0.600 CB 1.028 7 residues pruned to eliminate duplicates Z: 9 2.568 1.481 0.305 0.341 0.875 0.625 CB 0.639 9 residues pruned to eliminate duplicates Z: 7 4.201 1.511 0.473 0.482 0.667 0.500 N 1.177 Z: 8 6.260 1.288 0.698 0.815 0.857 0.714 N 0.960 Z: 18 15.913 1.825 0.753 0.573 0.824 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 12 8.557 1.703 0.216 0.539 1.000 0.545 CB 1.199 Z: 13 6.987 1.699 0.361 0.327 1.000 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 34 14.013 1.704 0.507 0.394 0.848 0.636 CB 1.252 32 residues pruned to eliminate duplicates Z: 6 9.496 1.505 0.756 0.851 1.000 1.000 O 1.189 Z: 21 16.225 1.721 0.578 0.812 0.900 0.850 CB 1.131 21 residues pruned to eliminate duplicates Z: 28 20.470 1.836 0.452 0.629 0.963 0.778 CB 1.360 28 residues pruned to eliminate duplicates Z: 23 29.500 1.802 0.765 0.892 0.955 0.727 N 1.489 23 residues pruned to eliminate duplicates Z: 13 13.808 1.718 0.532 0.563 1.000 0.667 N 1.425 13 residues pruned to eliminate duplicates Z: 16 10.537 1.823 0.690 0.393 0.733 0.533 CB 1.348 16 residues pruned to eliminate duplicates Z: 8 6.040 1.654 0.430 0.443 0.857 0.571 CA 1.194 8 residues pruned to eliminate duplicates Z: 22 21.341 1.739 0.569 0.917 1.000 0.905 CB 1.205 22 residues pruned to eliminate duplicates Z: 23 31.781 1.805 0.901 0.894 1.000 0.727 CB 1.416 23 residues pruned to eliminate duplicates Z: 19 11.618 1.780 0.571 0.404 0.889 0.556 CB 1.218 19 residues pruned to eliminate duplicates Z: 9 6.127 1.491 0.728 0.519 0.750 0.625 N 1.101 Z: 10 5.295 1.739 0.447 0.278 0.667 0.444 N 1.352 10 residues pruned to eliminate duplicates Z: 16 6.898 1.587 0.431 0.324 0.867 0.600 CB 1.098 Z: 23 20.147 1.863 0.693 0.659 0.909 0.727 CB 1.293 23 residues pruned to eliminate duplicates Z: 13 6.888 1.716 0.295 0.283 0.750 0.417 CB 1.523 Z: 7 10.570 1.672 0.754 0.718 1.000 0.833 CA 1.207 Z: 23 25.371 1.753 0.656 0.894 1.000 0.909 CB 1.337 23 residues pruned to eliminate duplicates Z: 12 7.094 1.767 0.470 0.421 0.727 0.455 CB 1.229 12 residues pruned to eliminate duplicates Z: 17 10.560 1.710 0.566 0.431 0.812 0.562 CB 1.303 16 residues pruned to eliminate duplicates Z: 13 5.890 1.751 0.270 0.388 0.833 0.500 CB 1.034 6 residues pruned to eliminate duplicates 6 0.468 1.447 0.649 0.431 0.800 0.400 CB 0.118 ? Z: 28 23.084 1.787 0.580 0.631 0.963 0.889 CB 1.444 28 residues pruned to eliminate duplicates Z: 10 6.622 1.753 0.318 0.442 0.778 0.556 CB 1.303 4 residues pruned to eliminate duplicates Z: 23 25.734 1.728 0.693 0.914 1.000 0.909 CB 1.327 23 residues pruned to eliminate duplicates Z: 24 14.898 1.720 0.831 0.461 0.826 0.565 CB 1.243 22 residues pruned to eliminate duplicates Z: 21 10.513 1.739 0.390 0.488 0.850 0.600 CB 1.158 21 residues pruned to eliminate duplicates Z: 22 7.188 1.547 0.308 0.499 0.810 0.762 CB 0.959 Z: 6 3.349 1.412 0.827 0.374 0.600 0.400 N 1.107 Z: 19 9.587 1.711 0.269 0.445 0.889 0.556 CB 1.239 19 residues pruned to eliminate duplicates Z: 11 14.813 1.690 0.766 0.792 0.900 0.600 CB 1.350 11 residues pruned to eliminate duplicates Z: 70 33.244 1.792 0.694 0.578 0.957 0.739 CB 1.279 70 residues pruned to eliminate duplicates Z: 13 7.350 1.729 0.225 0.297 1.000 0.333 CB 1.256 13 residues pruned to eliminate duplicates Z: 17 6.327 1.701 0.136 0.270 0.938 0.438 CB 1.135 16 residues pruned to eliminate duplicates Z: 23 23.373 1.758 0.760 0.864 0.955 0.773 CB 1.237 23 residues pruned to eliminate duplicates Z: 15 18.642 1.809 0.708 0.886 1.000 0.929 CB 1.163 15 residues pruned to eliminate duplicates Z: 26 7.933 1.629 0.291 0.378 0.800 0.320 CB 1.074 26 residues pruned to eliminate duplicates Z: 9 7.230 1.636 0.402 0.457 1.000 0.625 CB 1.164 Z: 11 9.874 1.652 0.523 0.623 0.800 0.600 CB 1.381 11 residues pruned to eliminate duplicates Z: 39 15.944 1.758 0.455 0.475 0.868 0.526 CB 1.194 30 residues pruned to eliminate duplicates Z: 20 21.640 1.783 0.513 0.919 1.000 0.842 CB 1.298 20 residues pruned to eliminate duplicates Z: 6 4.633 1.578 0.356 0.369 0.800 0.600 CA 1.393 Z: 8 4.358 1.591 0.693 0.783 0.857 0.857 CB 0.556 8 residues pruned to eliminate duplicates Z: 22 27.864 1.803 0.613 0.907 0.952 0.905 CB 1.560 22 residues pruned to eliminate duplicates Z: 11 7.053 1.599 0.479 0.350 0.900 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 17 18.141 1.782 0.484 0.608 1.000 0.500 CB 1.548 17 residues pruned to eliminate duplicates Z: 7 5.054 1.672 0.486 0.862 1.000 0.833 CB 0.610 7 residues pruned to eliminate duplicates Z: 12 5.589 1.629 0.242 0.488 0.818 0.727 CB 1.030 9 residues pruned to eliminate duplicates Z: 6 4.247 1.506 0.239 0.457 0.800 0.800 O 1.329 Z: 11 10.101 1.808 0.235 0.496 1.000 0.600 CB 1.436 11 residues pruned to eliminate duplicates Z: 30 17.370 1.721 0.724 0.405 0.862 0.586 CB 1.394 35 residues pruned to eliminate duplicates Z: 11 13.899 1.634 0.614 0.875 0.900 0.800 CA 1.346 11 residues pruned to eliminate duplicates Z: 23 9.717 1.747 0.520 0.313 0.773 0.318 CB 1.242 Z: 26 11.538 1.670 0.382 0.543 0.880 0.560 CB 1.090 26 residues pruned to eliminate duplicates Z: 10 6.505 1.691 0.461 0.417 0.889 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 25 12.118 1.801 0.586 0.444 0.833 0.542 CB 1.101 12 residues pruned to eliminate duplicates Z: 22 31.778 1.815 0.922 0.933 0.952 0.857 CB 1.457 22 residues pruned to eliminate duplicates Z: 11 8.803 1.803 0.465 0.411 0.900 0.500 CB 1.286 Z: 6 3.255 1.586 -0.077 0.431 1.000 0.600 CB 1.069 Z: 6 4.224 1.693 0.598 0.194 0.800 0.400 N 1.258 6 residues pruned to eliminate duplicates Z: 11 9.408 1.705 0.882 0.725 0.900 0.800 CB 0.841 7 residues pruned to eliminate duplicates Z: 12 17.003 1.822 1.009 0.562 0.909 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 18 17.360 1.838 0.836 0.484 0.882 0.706 CB 1.438 18 residues pruned to eliminate duplicates Z: 13 10.481 1.830 0.729 0.426 0.917 0.583 CB 1.127 13 residues pruned to eliminate duplicates Z: 17 11.054 1.803 0.649 0.443 0.750 0.500 CB 1.314 Z: 6 5.937 1.683 0.387 0.729 0.800 0.600 CB 1.157 Z: 6 4.395 1.709 0.425 0.794 1.000 1.000 CB 0.624 Z: 67 39.496 1.823 0.732 0.647 0.970 0.652 CB 1.384 67 residues pruned to eliminate duplicates Z: 8 6.726 1.692 0.555 0.601 0.857 0.571 CB 1.024 11 residues pruned to eliminate duplicates Z: 24 12.031 1.716 0.512 0.475 0.826 0.565 CB 1.200 27 residues pruned to eliminate duplicates Z: 8 12.077 1.774 0.576 0.716 1.000 0.857 CB 1.342 8 residues pruned to eliminate duplicates Z: 22 17.365 1.837 0.735 0.384 1.000 0.571 CB 1.344 22 residues pruned to eliminate duplicates Z: 8 5.943 1.649 0.181 0.518 0.857 0.429 N 1.323 Z: 8 11.823 1.759 0.625 0.888 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 21 11.439 1.709 0.386 0.399 0.900 0.500 CB 1.335 21 residues pruned to eliminate duplicates Z: 16 14.302 1.762 0.567 0.460 1.000 0.600 CB 1.394 16 residues pruned to eliminate duplicates Z: 6 6.102 1.736 -0.190 0.817 1.000 0.800 CA 1.473 Z: 7 3.689 1.567 0.228 0.691 1.000 0.667 CB 0.658 Z: 6 13.505 1.826 0.831 0.739 1.000 0.800 CA 1.459 6 residues pruned to eliminate duplicates Z: 22 15.689 1.799 0.518 0.497 0.952 0.762 CB 1.321 22 residues pruned to eliminate duplicates Z: 13 4.025 1.488 0.120 0.349 0.833 0.333 CB 0.985 6 residues pruned to eliminate duplicates Z: 33 12.898 1.658 0.551 0.454 0.812 0.531 CB 1.145 45 residues pruned to eliminate duplicates Z: 11 10.971 1.730 0.483 0.599 0.900 0.700 CB 1.368 10 residues pruned to eliminate duplicates Z: 11 16.975 1.654 0.712 0.849 1.000 0.900 CB 1.405 11 residues pruned to eliminate duplicates Z: 15 8.515 1.654 0.465 0.552 0.786 0.500 CB 1.136 15 residues pruned to eliminate duplicates Z: 24 13.664 1.755 0.588 0.427 0.826 0.609 CB 1.335 25 residues pruned to eliminate duplicates Z: 11 10.932 1.792 0.504 0.516 1.000 0.500 CB 1.263 13 residues pruned to eliminate duplicates Z: 12 17.773 1.722 0.771 0.903 1.000 0.727 CB 1.252 12 residues pruned to eliminate duplicates 6 1.418 1.454 -0.038 0.409 0.600 0.600 CB 0.831 ? Z: 17 14.183 1.784 0.602 0.395 1.000 0.625 CB 1.386 17 residues pruned to eliminate duplicates Z: 8 6.546 1.565 0.702 0.454 0.714 0.571 CB 1.363 Z: 18 9.197 1.726 0.376 0.495 1.000 0.588 CB 0.945 18 residues pruned to eliminate duplicates Z: 12 11.398 1.724 0.392 0.575 0.909 0.727 CB 1.465 12 residues pruned to eliminate duplicates Z: 15 8.753 1.739 0.496 0.546 0.857 0.643 CB 1.003 15 residues pruned to eliminate duplicates Z: 6 3.955 1.604 0.411 0.396 0.800 0.400 CB 1.090 Z: 22 26.946 1.832 0.710 0.925 0.952 0.905 CB 1.383 22 residues pruned to eliminate duplicates Z: 23 30.025 1.797 0.893 0.899 1.000 0.773 CB 1.346 23 residues pruned to eliminate duplicates Z: 22 28.800 1.803 0.835 0.913 0.952 0.762 CB 1.412 22 residues pruned to eliminate duplicates Z: 10 9.346 1.695 0.244 0.713 0.889 0.667 CB 1.370 10 residues pruned to eliminate duplicates Z: 9 10.502 1.297 1.105 0.779 1.000 0.875 CA 1.064 8 residues pruned to eliminate duplicates Z: 10 7.207 1.677 0.701 0.444 0.889 0.444 CB 1.004 10 residues pruned to eliminate duplicates Z: 29 16.849 1.744 0.652 0.354 0.929 0.500 CB 1.394 29 residues pruned to eliminate duplicates Z: 10 12.608 1.783 0.424 0.787 1.000 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 7 4.815 1.380 0.777 0.708 0.667 0.500 N 0.995 7 residues pruned to eliminate duplicates Z: 32 13.019 1.684 0.433 0.507 0.903 0.452 CB 1.066 32 residues pruned to eliminate duplicates Z: 7 5.321 1.718 0.194 0.665 1.000 0.667 CB 0.909 6 residues pruned to eliminate duplicates Z: 12 4.839 1.634 0.049 0.362 0.818 0.182 CB 1.207 12 residues pruned to eliminate duplicates Z: 10 5.843 1.801 0.095 0.377 0.889 0.556 CB 1.267 10 residues pruned to eliminate duplicates Z: 23 23.858 1.767 0.506 0.881 0.955 0.727 CB 1.450 23 residues pruned to eliminate duplicates Z: 7 3.623 1.421 0.113 0.475 1.000 0.667 N 0.959 Z: 14 8.171 1.746 0.403 0.526 0.846 0.462 CB 1.066 14 residues pruned to eliminate duplicates Z: 6 3.723 1.537 0.789 0.301 0.600 0.400 N 1.260 Z: 18 10.071 1.663 0.408 0.374 0.882 0.706 CB 1.353 18 residues pruned to eliminate duplicates Z: 8 4.742 1.585 0.305 0.411 0.857 0.714 CB 1.109 Z: 6 7.017 1.463 0.318 0.816 1.000 0.600 CA 1.237 Z: 8 6.753 1.820 0.447 0.455 0.857 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 30 12.911 1.667 0.477 0.491 0.897 0.621 CB 1.096 29 residues pruned to eliminate duplicates Z: 16 18.400 1.776 0.439 0.877 1.000 0.867 CB 1.350 16 residues pruned to eliminate duplicates Z: 19 10.308 1.688 0.466 0.378 0.944 0.500 CB 1.183 17 residues pruned to eliminate duplicates Z: 11 5.239 1.620 0.222 0.599 0.800 0.700 CB 0.952 11 residues pruned to eliminate duplicates Z: 14 7.904 1.551 0.614 0.367 0.769 0.615 N 1.313 36 residues pruned to eliminate duplicates Z: 8 6.925 1.655 0.086 0.862 0.857 0.571 CB 1.248 8 residues pruned to eliminate duplicates Z: 21 32.497 1.866 1.016 0.948 0.950 0.900 CB 1.403 21 residues pruned to eliminate duplicates Z: 11 13.009 1.818 0.627 0.598 1.000 0.800 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 11.270 1.503 1.032 0.832 1.000 0.800 CA 1.239 8 residues pruned to eliminate duplicates Z: 13 10.817 1.641 0.143 0.899 0.917 0.917 CA 1.298 13 residues pruned to eliminate duplicates Z: 18 10.489 1.786 0.560 0.389 0.824 0.588 CB 1.248 19 residues pruned to eliminate duplicates Z: 8 6.610 1.729 0.681 0.647 0.857 0.857 CB 0.874 17 residues pruned to eliminate duplicates Z: 17 10.563 1.652 0.482 0.427 0.875 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 10 11.177 1.618 0.743 0.575 0.889 0.667 CB 1.384 Z: 21 19.842 1.797 0.773 0.593 0.950 0.850 CB 1.341 37 residues pruned to eliminate duplicates Z: 6 9.993 1.508 0.930 0.715 1.000 0.600 N 1.264 6 residues pruned to eliminate duplicates Z: 9 6.375 1.704 0.433 0.606 0.875 0.625 CB 0.954 9 residues pruned to eliminate duplicates Z: 9 5.796 1.544 0.611 0.482 0.750 0.500 CB 1.118 8 residues pruned to eliminate duplicates Z: 12 6.739 1.553 0.378 0.418 0.909 0.545 CB 1.137 12 residues pruned to eliminate duplicates Z: 23 21.810 1.724 0.756 0.876 0.955 0.727 CB 1.170 23 residues pruned to eliminate duplicates Z: 22 27.463 1.811 0.768 0.924 1.000 0.810 CB 1.315 22 residues pruned to eliminate duplicates Z: 11 5.998 1.755 0.192 0.341 0.800 0.300 CB 1.348 Z: 10 14.001 1.750 0.330 0.864 1.000 0.778 CB 1.470 10 residues pruned to eliminate duplicates Z: 10 13.864 1.762 0.531 0.916 1.000 0.889 CB 1.211 10 residues pruned to eliminate duplicates Z: 21 30.882 1.852 0.930 0.937 1.000 0.900 CB 1.345 21 residues pruned to eliminate duplicates Z: 18 8.308 1.723 0.584 0.396 0.882 0.529 CB 0.933 18 residues pruned to eliminate duplicates Z: 12 16.386 1.689 0.635 0.879 0.909 0.818 CA 1.427 12 residues pruned to eliminate duplicates Z: 11 8.919 1.762 0.277 0.630 0.900 0.600 CB 1.233 9 residues pruned to eliminate duplicates Z: 11 4.144 1.652 0.191 0.361 0.700 0.400 CB 1.104 Z: 15 14.084 1.821 0.688 0.490 0.857 0.643 CB 1.443 15 residues pruned to eliminate duplicates Z: 20 10.509 1.718 0.560 0.317 0.842 0.368 CB 1.308 19 residues pruned to eliminate duplicates Z: 7 3.171 1.675 0.481 0.318 0.833 0.333 CB 0.766 Z: 21 10.925 1.632 0.419 0.561 0.850 0.650 CB 1.170 21 residues pruned to eliminate duplicates Z: 13 7.713 1.728 0.332 0.474 1.000 0.667 CB 0.993 13 residues pruned to eliminate duplicates Z: 14 8.685 1.603 0.422 0.433 1.000 0.615 CB 1.133 10 residues pruned to eliminate duplicates Z: 30 7.726 1.697 0.400 0.305 0.690 0.483 CB 1.088 31 residues pruned to eliminate duplicates Z: 33 13.319 1.702 0.371 0.422 0.906 0.500 CB 1.207 33 residues pruned to eliminate duplicates Z: 9 3.472 1.455 0.524 0.291 0.750 0.500 CB 0.933 Z: 6 2.638 1.627 0.301 0.296 0.600 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 32 19.036 1.849 0.558 0.455 0.903 0.645 CB 1.376 33 residues pruned to eliminate duplicates Z: 19 13.138 1.711 0.675 0.468 0.833 0.500 CB 1.339 19 residues pruned to eliminate duplicates Z: 8 8.033 1.760 0.571 0.644 1.000 0.571 CB 0.960 8 residues pruned to eliminate duplicates Z: 8 6.123 1.615 0.682 0.492 0.714 0.429 CB 1.202 6 residues pruned to eliminate duplicates Z: 17 10.203 1.754 0.524 0.410 0.875 0.625 CB 1.198 17 residues pruned to eliminate duplicates Z: 10 15.307 1.847 0.524 0.927 1.000 1.000 CB 1.270 10 residues pruned to eliminate duplicates Z: 6 10.105 1.685 0.660 0.767 1.000 0.600 CA 1.275 Z: 7 7.233 1.633 0.705 0.600 1.000 0.667 CB 0.965 7 residues pruned to eliminate duplicates Z: 15 13.844 1.737 0.564 0.638 1.000 0.714 CB 1.197 15 residues pruned to eliminate duplicates Z: 15 5.456 1.510 0.465 0.216 0.786 0.500 CB 1.171 Z: 11 8.456 1.725 0.671 0.496 0.800 0.400 CB 1.164 13 residues pruned to eliminate duplicates Z: 23 28.455 1.734 0.639 0.915 1.000 0.818 CB 1.509 23 residues pruned to eliminate duplicates Z: 7 2.466 1.448 0.039 0.447 0.833 0.500 CB 0.848 Z: 23 25.720 1.773 0.700 0.903 1.000 0.818 CB 1.297 23 residues pruned to eliminate duplicates Z: 6 5.997 1.732 0.390 0.706 1.000 0.600 CB 0.924 Z: 17 7.065 1.545 0.578 0.414 0.750 0.438 CB 1.057 9 residues pruned to eliminate duplicates Z: 18 12.970 1.736 0.502 0.418 0.941 0.765 CB 1.397 18 residues pruned to eliminate duplicates Z: 16 9.946 1.587 0.621 0.512 0.867 0.733 CB 1.138 16 residues pruned to eliminate duplicates Z: 9 4.493 1.728 0.473 0.536 0.750 0.750 CB 0.803 9 residues pruned to eliminate duplicates Z: 23 10.856 1.800 0.500 0.465 0.909 0.591 CB 0.977 23 residues pruned to eliminate duplicates Z: 22 15.033 1.751 0.422 0.574 1.000 0.714 CB 1.227 22 residues pruned to eliminate duplicates Z: 11 4.510 1.723 0.006 0.342 0.800 0.300 CB 1.220 11 residues pruned to eliminate duplicates Z: 6 7.078 1.686 0.439 0.629 0.800 0.800 CA 1.444 6 residues pruned to eliminate duplicates Z: 9 8.508 1.700 0.158 0.692 1.000 0.750 CB 1.281 Z: 29 11.402 1.741 0.301 0.413 0.857 0.607 CB 1.216 29 residues pruned to eliminate duplicates Z: 9 5.999 1.629 0.435 0.396 0.875 0.375 CB 1.158 Z: 6 4.706 1.573 0.219 0.618 0.800 0.600 CB 1.227 Z: 9 4.494 1.680 0.303 0.399 0.625 0.250 CB 1.292 Z: 11 2.484 1.400 0.156 0.403 0.700 0.400 CB 0.769 11 residues pruned to eliminate duplicates Z: 18 6.324 1.588 0.152 0.423 0.882 0.529 CB 1.030 18 residues pruned to eliminate duplicates Z: 8 3.107 1.304 0.135 0.413 0.857 0.429 CB 1.013 Z: 23 14.390 1.747 0.592 0.481 0.909 0.545 CB 1.237 26 residues pruned to eliminate duplicates Z: 11 10.009 1.592 0.485 0.784 1.000 0.700 CB 1.042 11 residues pruned to eliminate duplicates Z: 23 21.767 1.737 0.724 0.818 0.955 0.500 CB 1.232 23 residues pruned to eliminate duplicates Z: 10 5.446 1.612 0.498 0.422 0.778 0.444 CB 1.048 8 residues pruned to eliminate duplicates Z: 19 12.140 1.755 0.454 0.569 0.944 0.667 CB 1.111 19 residues pruned to eliminate duplicates Z: 21 12.383 1.703 0.562 0.429 0.900 0.550 CB 1.244 21 residues pruned to eliminate duplicates Z: 13 11.512 1.595 0.446 0.877 0.833 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 12 7.921 1.508 0.609 0.550 0.818 0.636 N 1.146 Z: 23 30.798 1.799 0.951 0.923 1.000 0.909 CB 1.315 23 residues pruned to eliminate duplicates Z: 6 6.569 1.592 0.619 0.496 0.800 0.800 N 1.430 Z: 12 5.823 1.773 0.076 0.410 0.818 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 20 8.863 1.629 0.398 0.334 0.895 0.526 CB 1.195 20 residues pruned to eliminate duplicates Z: 6 4.691 1.433 0.514 0.508 0.800 0.600 N 1.200 Z: 11 11.058 1.622 0.614 0.715 1.000 0.700 CB 1.099 Z: 15 8.062 1.651 0.452 0.452 0.929 0.571 CB 1.017 15 residues pruned to eliminate duplicates Z: 14 7.687 1.734 0.637 0.406 0.769 0.462 CB 1.077 14 residues pruned to eliminate duplicates Z: 13 2.340 1.606 0.220 0.100 0.583 0.167 CB 0.985 13 residues pruned to eliminate duplicates Z: 7 4.833 1.614 0.492 0.394 0.833 0.667 CB 1.100 Z: 29 13.340 1.771 0.339 0.414 0.929 0.429 CB 1.253 29 residues pruned to eliminate duplicates Z: 14 6.566 1.504 0.762 0.405 0.846 0.615 CB 0.897 14 residues pruned to eliminate duplicates Z: 9 20.109 1.844 0.906 0.790 1.000 0.875 CB 1.568 10 residues pruned to eliminate duplicates Z: 19 11.890 1.770 0.613 0.346 0.833 0.500 CB 1.392 19 residues pruned to eliminate duplicates Z: 18 9.928 1.719 0.515 0.470 0.824 0.529 CB 1.158 16 residues pruned to eliminate duplicates Z: 18 10.721 1.622 0.419 0.609 0.882 0.647 CB 1.155 18 residues pruned to eliminate duplicates Z: 7 5.125 1.670 -0.127 0.533 1.000 0.667 CB 1.390 Z: 23 28.188 1.746 0.925 0.883 1.000 0.773 CB 1.293 23 residues pruned to eliminate duplicates 6 0.935 1.546 0.561 0.291 0.400 0.400 CB 0.547 ? Z: 12 5.544 1.386 0.334 0.427 0.909 0.455 CB 1.072 11 residues pruned to eliminate duplicates Z: 7 6.447 1.330 0.904 0.747 0.833 0.667 O 1.000 7 residues pruned to eliminate duplicates Z: 20 19.885 1.736 1.079 0.847 0.842 0.474 CB 1.114 20 residues pruned to eliminate duplicates Z: 8 6.085 1.652 0.743 0.567 1.000 0.714 CB 0.748 Z: 23 24.105 1.734 0.538 0.904 1.000 0.864 CB 1.372 23 residues pruned to eliminate duplicates Z: 9 7.840 1.691 0.260 0.653 1.000 0.750 CB 1.128 Z: 34 25.525 1.760 0.732 0.645 1.000 0.606 CB 1.274 34 residues pruned to eliminate duplicates Z: 7 5.657 1.358 0.530 0.612 0.833 0.833 CA 1.198 Z: 16 14.682 1.819 0.417 0.505 1.000 0.733 CB 1.464 16 residues pruned to eliminate duplicates Z: 11 13.042 1.581 0.380 0.912 1.000 0.900 CA 1.339 11 residues pruned to eliminate duplicates Z: 13 14.385 1.681 0.454 0.847 1.000 0.667 CB 1.261 13 residues pruned to eliminate duplicates Z: 6 5.761 1.504 0.579 0.595 0.800 0.800 O 1.238 Z: 53 32.009 1.815 0.766 0.579 0.923 0.712 CB 1.390 54 residues pruned to eliminate duplicates Z: 8 2.404 1.502 0.262 0.230 0.714 0.571 CB 0.919 Z: 6 5.037 1.674 0.628 0.461 0.600 0.600 CB 1.433 Z: 14 8.602 1.634 0.225 0.562 0.846 0.615 CB 1.326 14 residues pruned to eliminate duplicates Z: 8 7.936 1.590 0.567 0.664 1.000 0.571 CB 1.034 9 residues pruned to eliminate duplicates Z: 16 8.008 1.786 0.594 0.392 0.800 0.733 CB 1.017 16 residues pruned to eliminate duplicates Z: 28 15.801 1.792 0.640 0.423 0.889 0.667 CB 1.261 28 residues pruned to eliminate duplicates Z: 12 4.310 1.473 0.275 0.209 0.818 0.455 CB 1.192 Z: 9 4.075 1.759 -0.154 0.542 0.750 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 3.306 1.390 0.114 0.764 0.800 0.400 CA 0.944 Z: 7 2.304 1.571 -0.261 0.313 1.000 0.667 O 0.996 7 residues pruned to eliminate duplicates Z: 21 6.727 1.627 0.387 0.262 0.750 0.500 CB 1.166 21 residues pruned to eliminate duplicates Z: 20 8.974 1.666 0.360 0.364 0.947 0.579 CB 1.110 19 residues pruned to eliminate duplicates Z: 6 2.722 1.332 0.651 0.294 0.800 0.600 N 0.872 Z: 7 6.002 1.611 0.421 0.452 0.833 0.667 N 1.349 Z: 12 7.320 1.489 0.861 0.486 0.818 0.455 CB 0.987 8 residues pruned to eliminate duplicates Z: 6 2.762 1.616 0.111 0.443 0.600 0.600 CB 1.216 Z: 9 11.022 1.766 0.344 0.702 1.000 0.750 CB 1.366 22 residues pruned to eliminate duplicates Z: 19 12.965 1.751 0.551 0.436 0.889 0.722 CB 1.352 19 residues pruned to eliminate duplicates Z: 8 5.480 1.549 0.502 0.670 0.857 0.857 CB 0.888 Z: 27 14.569 1.729 0.664 0.442 0.923 0.538 CB 1.142 27 residues pruned to eliminate duplicates Z: 16 11.739 1.632 0.659 0.498 1.000 0.733 CB 1.122 16 residues pruned to eliminate duplicates Z: 22 11.449 1.784 0.513 0.390 0.857 0.524 CB 1.214 22 residues pruned to eliminate duplicates Z: 8 6.096 1.586 0.508 0.690 1.000 0.857 CB 0.810 8 residues pruned to eliminate duplicates Z: 20 11.543 1.697 0.551 0.504 0.895 0.526 CB 1.120 20 residues pruned to eliminate duplicates Z: 11 10.466 1.743 0.398 0.543 0.900 0.500 N 1.446 11 residues pruned to eliminate duplicates Z: 18 11.871 1.731 0.702 0.339 0.882 0.588 CB 1.320 18 residues pruned to eliminate duplicates Z: 14 3.794 1.500 0.182 0.239 0.769 0.462 CB 1.045 Z: 21 6.491 1.598 0.436 0.294 0.800 0.400 CB 0.996 21 residues pruned to eliminate duplicates Z: 15 8.486 1.767 0.518 0.329 0.857 0.357 CB 1.189 15 residues pruned to eliminate duplicates Z: 11 6.779 1.691 0.731 0.657 0.900 0.600 CB 0.703 Z: 22 20.685 1.739 0.514 0.902 0.952 0.905 CB 1.284 22 residues pruned to eliminate duplicates Z: 10 6.155 1.742 0.263 0.493 0.778 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 12 7.133 1.760 0.094 0.526 1.000 0.727 CB 1.089 6 residues pruned to eliminate duplicates Z: 20 12.288 1.788 0.695 0.390 0.947 0.632 CB 1.103 20 residues pruned to eliminate duplicates Z: 23 25.164 1.811 0.663 0.872 0.909 0.864 CB 1.429 23 residues pruned to eliminate duplicates Z: 13 5.194 1.605 0.409 0.402 0.667 0.583 CB 1.103 12 residues pruned to eliminate duplicates Z: 21 12.195 1.570 0.634 0.429 0.900 0.500 O 1.271 25 residues pruned to eliminate duplicates Z: 14 8.197 1.710 0.396 0.404 0.846 0.462 CB 1.244 14 residues pruned to eliminate duplicates Z: 6 3.230 1.622 -0.403 0.642 1.000 0.800 C 1.306 Z: 21 11.233 1.685 0.515 0.572 0.950 0.650 CB 0.967 21 residues pruned to eliminate duplicates Z: 6 2.508 1.368 0.404 0.334 0.800 0.600 CB 0.875 Z: 10 13.456 1.690 0.496 0.769 1.000 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 7 4.938 1.649 0.376 0.546 0.667 0.667 CB 1.274 7 residues pruned to eliminate duplicates Z: 6 4.008 1.618 -0.195 0.576 1.000 0.800 O 1.278 Z: 7 3.210 1.648 0.283 0.381 0.833 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 12 3.754 1.524 0.348 0.313 0.818 0.545 CB 0.828 Z: 13 12.651 1.706 0.846 0.632 0.833 0.667 CB 1.229 8 residues pruned to eliminate duplicates Z: 13 8.401 1.667 0.470 0.388 0.833 0.333 CB 1.338 13 residues pruned to eliminate duplicates Z: 8 7.151 1.598 0.745 0.716 0.857 0.857 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 5.113 1.746 0.135 0.624 0.750 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 19 9.496 1.659 0.638 0.483 0.833 0.500 CB 1.005 19 residues pruned to eliminate duplicates Z: 8 7.763 1.814 0.377 0.325 1.000 0.571 CB 1.425 8 residues pruned to eliminate duplicates Z: 6 2.929 1.483 0.202 0.276 0.800 0.400 O 1.184 6 residues pruned to eliminate duplicates Z: 29 25.530 1.736 0.842 0.713 0.964 0.750 CB 1.290 29 residues pruned to eliminate duplicates Z: 9 4.632 1.619 0.199 0.402 0.750 0.500 CB 1.246 Z: 6 2.845 1.267 0.269 0.655 1.000 0.400 CB 0.686 6 residues pruned to eliminate duplicates Z: 19 14.956 1.790 0.724 0.512 0.889 0.611 CB 1.270 19 residues pruned to eliminate duplicates 6 1.550 1.504 0.304 0.462 0.600 0.600 CB 0.613 ? Z: 10 6.496 1.638 0.733 0.429 0.778 0.333 CB 1.055 9 residues pruned to eliminate duplicates Z: 8 5.665 1.503 0.635 0.498 0.714 0.571 CA 1.222 Z: 10 9.195 1.775 0.595 0.610 0.889 0.556 CB 1.097 10 residues pruned to eliminate duplicates Z: 10 5.347 1.587 0.431 0.611 1.000 0.778 CB 0.707 Z: 21 6.938 1.677 0.507 0.341 0.900 0.400 CB 0.811 21 residues pruned to eliminate duplicates Z: 14 8.676 1.812 0.362 0.458 0.769 0.692 CB 1.323 14 residues pruned to eliminate duplicates Z: 12 9.604 1.755 0.371 0.608 0.909 0.818 CB 1.195 12 residues pruned to eliminate duplicates Z: 24 17.507 1.787 0.639 0.511 0.957 0.696 CB 1.289 24 residues pruned to eliminate duplicates Z: 38 27.710 1.788 0.651 0.690 0.946 0.838 CB 1.370 38 residues pruned to eliminate duplicates Z: 21 26.092 1.765 1.018 0.931 1.000 0.750 CB 1.144 22 residues pruned to eliminate duplicates Z: 34 28.716 1.828 0.780 0.670 0.909 0.727 CB 1.444 34 residues pruned to eliminate duplicates Z: 8 5.658 1.615 0.564 0.412 0.714 0.429 CB 1.300 Z: 6 3.732 1.646 0.345 0.508 0.600 0.600 CB 1.247 Z: 41 18.734 1.748 0.672 0.420 0.875 0.625 CB 1.259 41 residues pruned to eliminate duplicates Z: 7 4.568 1.671 1.033 0.282 0.667 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 13 13.450 1.721 0.416 0.804 1.000 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 12 3.117 1.492 0.032 0.305 0.727 0.545 N 1.043 Z: 18 8.438 1.758 0.060 0.437 0.941 0.529 CB 1.244 17 residues pruned to eliminate duplicates Z: 6 2.565 1.528 0.313 0.423 0.800 0.600 CB 0.774 6 residues pruned to eliminate duplicates Z: 23 7.877 1.655 0.140 0.449 0.864 0.545 CB 1.086 23 residues pruned to eliminate duplicates Z: 14 6.025 1.586 0.181 0.388 0.846 0.538 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 3.623 1.522 0.191 0.520 0.833 0.500 CB 0.960 Z: 8 8.655 1.525 0.569 0.735 0.857 0.857 O 1.292 6 0.619 1.343 0.440 0.498 1.000 0.400 CB 0.143 ? Z: 7 8.152 1.662 0.274 0.644 1.000 0.667 CB 1.374 7 residues pruned to eliminate duplicates Z: 14 15.018 1.668 0.630 0.819 0.923 0.538 CB 1.259 14 residues pruned to eliminate duplicates Z: 10 6.624 1.560 0.282 0.391 1.000 0.444 O 1.240 5 residues pruned to eliminate duplicates Z: 8 2.607 1.214 0.702 0.241 0.714 0.571 CA 0.901 Z: 7 6.936 1.563 0.451 0.749 1.000 0.833 O 1.000 15 residues pruned to eliminate duplicates Z: 10 4.581 1.610 0.115 0.296 0.889 0.556 N 1.201 10 residues pruned to eliminate duplicates Z: 13 13.481 1.881 0.450 0.529 0.917 0.750 CB 1.512 13 residues pruned to eliminate duplicates Z: 7 4.046 1.524 0.114 0.286 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 9 9.006 1.754 0.788 0.460 0.875 0.750 CB 1.208 Z: 13 15.070 1.772 0.449 0.890 1.000 0.833 CB 1.219 13 residues pruned to eliminate duplicates Z: 10 9.768 1.737 0.448 0.422 1.000 0.556 CA 1.405 10 residues pruned to eliminate duplicates Z: 10 9.816 1.670 0.546 0.633 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates 8 1.920 1.517 0.257 0.385 0.714 0.286 CB 0.602 ? Z: 14 3.296 1.442 0.375 0.291 0.615 0.154 CB 0.947 Z: 12 9.237 1.606 1.009 0.666 0.909 0.818 CB 0.814 15 residues pruned to eliminate duplicates Z: 25 12.610 1.686 0.470 0.471 0.875 0.542 CB 1.222 25 residues pruned to eliminate duplicates Z: 11 11.605 1.670 0.161 0.918 1.000 0.900 CA 1.335 11 residues pruned to eliminate duplicates Z: 12 6.846 1.771 0.509 0.372 0.818 0.545 CB 1.083 11 residues pruned to eliminate duplicates Z: 8 6.011 1.502 0.629 0.444 0.857 0.429 CB 1.147 Z: 10 4.749 1.561 0.434 0.613 0.889 0.556 CB 0.715 Z: 10 4.502 1.546 0.527 0.291 0.667 0.444 CB 1.206 Z: 6 3.738 1.589 0.537 0.464 0.600 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 29 9.489 1.630 0.287 0.420 0.857 0.571 CB 1.084 29 residues pruned to eliminate duplicates Z: 73 32.910 1.806 0.643 0.560 0.903 0.653 CB 1.366 73 residues pruned to eliminate duplicates Z: 15 4.149 1.406 0.402 0.275 0.714 0.429 CB 1.016 15 residues pruned to eliminate duplicates Z: 9 2.977 1.401 0.182 0.443 1.000 0.625 CB 0.674 Z: 20 25.071 1.837 0.627 0.900 1.000 0.947 CB 1.375 20 residues pruned to eliminate duplicates Z: 21 27.979 1.784 0.995 0.920 1.000 0.650 CB 1.238 21 residues pruned to eliminate duplicates 6 1.410 1.829 -0.144 0.157 0.600 0.400 CB 1.021 ? Z: 11 5.287 1.461 0.362 0.363 0.900 0.500 CB 1.081 5 residues pruned to eliminate duplicates Z: 15 7.792 1.610 0.596 0.467 0.857 0.357 CB 0.977 15 residues pruned to eliminate duplicates Z: 7 2.675 1.576 0.091 0.410 0.667 0.500 CB 1.047 6 residues pruned to eliminate duplicates Z: 31 14.406 1.690 0.474 0.432 0.900 0.633 CB 1.259 31 residues pruned to eliminate duplicates Z: 13 11.788 1.565 0.436 0.912 1.000 0.917 CB 1.073 Z: 23 29.997 1.763 1.043 0.871 1.000 0.773 CB 1.294 23 residues pruned to eliminate duplicates Z: 6 3.268 1.309 0.193 0.719 1.000 0.600 O 0.768 Z: 10 8.250 1.617 0.580 0.592 0.778 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 7 8.083 1.572 0.402 0.632 1.000 0.667 CA 1.323 7 residues pruned to eliminate duplicates Z: 10 3.578 1.684 -0.014 0.409 0.778 0.444 CB 1.016 10 residues pruned to eliminate duplicates Z: 20 7.196 1.712 0.210 0.312 0.947 0.368 CB 1.036 20 residues pruned to eliminate duplicates Z: 17 8.924 1.683 0.565 0.336 0.875 0.688 CB 1.157 17 residues pruned to eliminate duplicates Z: 17 6.806 1.665 0.530 0.357 0.750 0.375 CB 1.039 11 residues pruned to eliminate duplicates Z: 6 3.012 1.279 0.991 0.283 0.800 0.200 N 0.845 Z: 30 11.357 1.628 0.371 0.474 0.862 0.379 CB 1.125 30 residues pruned to eliminate duplicates Z: 6 5.307 1.572 0.319 0.609 0.800 0.800 CA 1.291 5 residues pruned to eliminate duplicates Z: 8 8.249 1.579 0.597 0.421 1.000 0.714 N 1.343 6 residues pruned to eliminate duplicates Z: 11 9.509 1.784 1.073 0.387 0.700 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 7 9.099 1.595 0.883 0.824 1.000 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 7 2.673 1.548 0.070 0.311 0.667 0.500 CB 1.219 Z: 6 3.463 1.683 0.094 0.811 1.000 0.800 CB 0.641 Z: 6 3.060 1.689 0.240 0.261 0.800 0.400 CB 1.073 6 residues pruned to eliminate duplicates Z: 28 22.262 1.817 0.773 0.480 0.926 0.704 CB 1.464 28 residues pruned to eliminate duplicates Z: 8 8.381 1.605 0.511 0.681 0.857 0.857 O 1.291 7 residues pruned to eliminate duplicates Z: 22 16.445 1.669 0.899 0.852 0.810 0.476 CB 1.034 22 residues pruned to eliminate duplicates Z: 13 6.242 1.723 0.261 0.323 0.917 0.500 CB 1.100 35 residues pruned to eliminate duplicates Z: 24 10.037 1.670 0.477 0.433 0.870 0.565 CB 1.045 24 residues pruned to eliminate duplicates Z: 10 7.922 1.678 0.371 0.660 0.889 0.778 CB 1.113 Z: 9 3.428 1.701 0.243 0.366 0.750 0.500 CB 0.884 Z: 11 12.408 1.533 0.747 0.852 1.000 0.300 CB 1.084 11 residues pruned to eliminate duplicates Z: 7 2.584 1.445 0.255 0.307 0.667 0.333 O 1.082 Z: 30 14.537 1.690 0.535 0.439 0.897 0.483 CB 1.235 29 residues pruned to eliminate duplicates Z: 7 3.500 1.551 0.303 0.246 1.000 0.667 O 0.948 Z: 9 8.904 1.786 0.421 0.601 0.875 0.875 CB 1.287 9 residues pruned to eliminate duplicates Z: 6 4.572 1.592 0.506 0.351 0.800 0.600 CB 1.253 Z: 7 6.554 1.498 0.493 0.770 1.000 0.833 CB 0.942 Z: 15 8.500 1.745 0.560 0.448 0.857 0.714 CB 1.027 15 residues pruned to eliminate duplicates Z: 6 2.919 1.325 0.362 0.447 0.800 0.400 CB 0.955 Z: 19 11.263 1.741 0.576 0.425 0.889 0.722 CB 1.177 19 residues pruned to eliminate duplicates Z: 7 2.760 1.587 -0.133 0.434 0.833 0.500 CB 1.052 7 residues pruned to eliminate duplicates Z: 34 16.101 1.649 0.456 0.556 0.909 0.515 CB 1.216 24 residues pruned to eliminate duplicates Z: 6 2.962 1.381 0.628 0.421 0.600 0.400 N 1.066 Z: 7 2.965 1.529 0.261 0.373 0.833 0.667 CB 0.863 7 residues pruned to eliminate duplicates Z: 17 12.239 1.625 0.584 0.474 1.000 0.750 CB 1.221 17 residues pruned to eliminate duplicates Z: 6 4.893 1.354 0.766 0.500 0.800 0.400 CB 1.144 Z: 7 2.351 1.253 0.002 0.419 0.833 0.333 C 0.998 Z: 14 6.860 1.570 0.187 0.414 1.000 0.769 CB 1.117 14 residues pruned to eliminate duplicates Z: 6 2.043 1.406 0.104 0.456 0.600 0.400 CB 1.027 Z: 6 3.189 1.534 0.763 0.614 1.000 0.800 CB 0.473 Z: 6 4.250 1.378 0.223 0.625 0.800 0.400 N 1.253 Z: 7 6.937 1.501 0.583 0.578 0.833 0.833 N 1.327 6 residues pruned to eliminate duplicates Z: 6 2.009 1.209 0.994 0.300 0.600 0.400 CA 0.776 Z: 26 10.126 1.652 0.455 0.456 0.880 0.560 CB 1.001 26 residues pruned to eliminate duplicates Z: 6 6.783 1.339 1.030 0.820 0.800 0.800 N 1.057 5 residues pruned to eliminate duplicates Z: 11 6.376 1.693 0.619 0.286 0.700 0.200 CB 1.337 10 residues pruned to eliminate duplicates Z: 6 2.341 1.289 0.420 0.454 0.800 0.600 N 0.750 Z: 19 13.604 1.720 0.566 0.595 0.889 0.722 CB 1.223 19 residues pruned to eliminate duplicates Z: 13 8.104 1.754 0.298 0.420 0.917 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 17 10.739 1.668 0.570 0.591 0.812 0.562 CB 1.156 17 residues pruned to eliminate duplicates Z: 10 5.231 1.552 0.127 0.301 1.000 0.444 CB 1.244 10 residues pruned to eliminate duplicates 7 1.644 1.340 0.032 0.395 0.833 0.667 CB 0.651 ? Z: 23 13.161 1.822 0.671 0.358 0.909 0.682 CB 1.182 23 residues pruned to eliminate duplicates Z: 7 5.492 1.716 0.263 0.509 0.833 0.667 CB 1.230 Z: 14 4.891 1.525 0.299 0.230 0.923 0.462 CB 1.016 Z: 9 4.632 1.437 0.393 0.425 0.875 0.750 CB 1.011 Z: 14 7.039 1.726 0.333 0.377 0.923 0.538 CB 1.049 14 residues pruned to eliminate duplicates Z: 32 9.751 1.659 0.209 0.372 0.871 0.419 CB 1.150 32 residues pruned to eliminate duplicates Z: 6 4.897 1.617 0.301 0.549 1.000 0.600 N 0.993 836 residues left after pruning, divided into chains as follows: A: 21 B: 31 C: 7 D: 6 E: 99 F: 29 G: 17 H: 28 I: 92 J: 10 K: 13 L: 8 M: 31 N: 18 O: 10 P: 11 Q: 40 R: 38 S: 6 T: 30 U: 12 V: 6 W: 123 X: 35 Y: 75 Z: 7 Z: 25 Z: 8 CC for partial structure against native data = 38.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.463, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2976 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 837 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 29.755 1.935 0.669 0.886 1.000 0.737 CB 1.525 B: 13 10.838 1.893 0.597 0.463 0.917 0.583 CB 1.173 C: 20 26.584 1.987 0.450 0.933 1.000 0.947 CB 1.476 D: 19 13.441 1.810 0.713 0.367 0.944 0.500 CB 1.247 E: 13 8.842 1.874 0.317 0.398 0.833 0.750 CB 1.383 13 residues pruned to eliminate duplicates F: 20 12.007 1.885 0.364 0.453 0.895 0.421 CB 1.256 G: 16 14.587 1.902 0.595 0.572 0.867 0.600 CB 1.337 H: 11 8.993 1.851 0.480 0.546 1.000 0.500 CB 0.992 I: 10 16.555 1.928 0.496 0.884 1.000 0.778 CB 1.382 J: 21 27.089 1.918 0.570 0.924 1.000 0.900 CB 1.413 20 residues pruned to eliminate duplicates K: 21 12.429 1.877 0.446 0.334 0.950 0.550 CB 1.292 17 residues pruned to eliminate duplicates L: 29 14.085 1.880 0.297 0.471 0.893 0.464 CB 1.260 M: 12 7.988 1.919 0.250 0.601 0.727 0.545 CB 1.254 12 residues pruned to eliminate duplicates N: 13 8.004 1.863 0.182 0.489 0.833 0.500 CB 1.273 O: 14 14.076 1.837 0.313 0.845 0.923 0.615 CB 1.304 P: 21 27.659 1.892 0.802 0.927 0.950 0.750 CB 1.339 Q: 10 7.629 1.745 0.559 0.508 0.889 0.778 CB 1.043 R: 20 19.681 1.888 0.288 0.924 0.947 0.842 CB 1.376 20 residues pruned to eliminate duplicates S: 22 24.088 1.889 0.691 0.910 1.000 0.714 CB 1.168 T: 11 13.161 1.779 0.258 0.895 1.000 0.900 CB 1.333 11 residues pruned to eliminate duplicates U: 12 16.451 1.967 0.745 0.555 1.000 0.909 CB 1.370 13 residues pruned to eliminate duplicates V: 16 10.814 1.902 0.844 0.499 0.800 0.733 CB 0.996 5 residues pruned to eliminate duplicates W: 21 20.430 1.839 0.303 0.898 1.000 0.900 CB 1.364 21 residues pruned to eliminate duplicates X: 7 8.079 1.902 0.297 0.677 0.833 0.667 CB 1.363 Y: 11 14.061 1.954 0.648 0.727 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 16.509 1.917 0.411 0.861 0.909 0.727 CB 1.488 10 residues pruned to eliminate duplicates Z: 23 21.862 1.824 0.479 0.919 1.000 0.909 CB 1.218 23 residues pruned to eliminate duplicates Z: 24 17.509 1.912 0.487 0.512 0.913 0.652 CB 1.390 Z: 22 24.984 1.839 0.646 0.922 1.000 0.952 CB 1.267 22 residues pruned to eliminate duplicates Z: 21 24.818 1.928 0.804 0.927 0.950 0.950 CB 1.177 21 residues pruned to eliminate duplicates Z: 19 9.127 1.825 0.376 0.333 0.778 0.333 CB 1.322 19 residues pruned to eliminate duplicates Z: 12 12.485 1.842 0.730 0.494 0.818 0.727 CB 1.452 Z: 19 21.385 1.899 0.361 0.899 1.000 0.944 CB 1.394 18 residues pruned to eliminate duplicates Z: 17 9.098 1.869 0.264 0.431 0.938 0.562 CB 1.103 Z: 21 28.253 1.911 0.627 0.932 1.000 0.850 CB 1.419 22 residues pruned to eliminate duplicates Z: 10 17.681 1.935 0.503 0.922 1.000 0.889 CB 1.425 10 residues pruned to eliminate duplicates Z: 11 11.068 1.843 0.560 0.584 0.900 0.700 CB 1.248 Z: 19 12.131 1.822 0.518 0.574 0.778 0.389 CB 1.238 17 residues pruned to eliminate duplicates Z: 11 9.230 1.743 0.571 0.496 0.800 0.700 CB 1.338 Z: 22 25.159 1.879 0.672 0.847 0.952 0.714 CB 1.363 22 residues pruned to eliminate duplicates Z: 17 9.636 1.790 0.297 0.503 0.875 0.750 CB 1.183 Z: 11 7.461 1.804 0.450 0.352 0.800 0.500 CB 1.323 Z: 20 24.494 1.911 0.587 0.939 1.000 1.000 CB 1.287 20 residues pruned to eliminate duplicates Z: 27 12.325 1.801 0.357 0.460 0.962 0.577 CB 1.071 12 residues pruned to eliminate duplicates Z: 21 13.535 1.837 0.444 0.543 0.900 0.500 CB 1.215 14 residues pruned to eliminate duplicates Z: 16 6.353 1.643 0.152 0.343 0.867 0.533 CB 1.185 Z: 9 7.782 1.757 0.198 0.604 1.000 0.875 CB 1.184 Z: 16 11.853 1.820 0.565 0.394 0.867 0.600 CB 1.388 16 residues pruned to eliminate duplicates Z: 21 22.103 1.804 0.717 0.894 0.950 0.800 CB 1.205 21 residues pruned to eliminate duplicates Z: 22 23.726 1.901 0.347 0.934 1.000 0.952 CB 1.410 22 residues pruned to eliminate duplicates Z: 19 25.936 1.895 0.882 0.895 0.944 0.500 CB 1.301 19 residues pruned to eliminate duplicates Z: 19 9.910 1.715 0.651 0.412 0.722 0.500 CB 1.253 Z: 31 14.959 1.803 0.435 0.460 0.867 0.600 CB 1.269 Z: 8 6.548 1.747 0.239 0.647 1.000 0.714 CB 0.997 Z: 8 7.175 1.701 0.367 0.798 1.000 0.714 CB 0.898 8 residues pruned to eliminate duplicates Z: 25 11.555 1.803 0.379 0.494 0.833 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 21 26.675 1.830 0.928 0.897 0.950 0.600 CB 1.274 20 residues pruned to eliminate duplicates Z: 14 9.457 1.853 0.765 0.538 0.692 0.692 CB 1.117 14 residues pruned to eliminate duplicates Z: 25 13.804 1.873 0.453 0.502 0.833 0.583 CB 1.240 25 residues pruned to eliminate duplicates Z: 8 7.247 1.771 0.390 0.548 1.000 0.857 CB 1.061 8 residues pruned to eliminate duplicates Z: 26 9.914 1.790 0.362 0.375 0.800 0.520 CB 1.162 26 residues pruned to eliminate duplicates Z: 12 14.103 1.844 0.368 0.895 0.909 0.727 CB 1.329 Z: 22 21.036 1.791 0.458 0.914 0.952 0.905 CB 1.306 22 residues pruned to eliminate duplicates Z: 10 6.916 1.730 0.878 0.480 0.667 0.667 CB 1.086 9 residues pruned to eliminate duplicates Z: 22 21.272 1.875 0.410 0.909 1.000 0.762 CB 1.247 22 residues pruned to eliminate duplicates Z: 12 6.193 1.725 0.435 0.442 0.818 0.455 CB 0.979 Z: 13 7.169 1.806 0.385 0.481 0.833 0.583 CB 1.013 13 residues pruned to eliminate duplicates Z: 9 8.769 1.946 0.506 0.570 0.875 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 6 3.452 1.810 0.073 0.681 0.800 0.800 CB 0.841 6 residues pruned to eliminate duplicates Z: 9 5.710 1.314 0.719 0.762 0.750 0.625 N 0.944 5 residues pruned to eliminate duplicates Z: 21 6.885 1.682 0.252 0.338 0.800 0.500 CB 1.090 15 residues pruned to eliminate duplicates Z: 21 24.379 1.863 0.491 0.885 0.950 0.800 CB 1.492 20 residues pruned to eliminate duplicates Z: 11 5.152 1.703 0.245 0.412 0.800 0.500 CB 1.053 Z: 18 22.168 1.932 0.342 0.925 1.000 1.000 CB 1.456 18 residues pruned to eliminate duplicates Z: 49 27.404 1.948 0.543 0.541 0.938 0.688 CB 1.348 50 residues pruned to eliminate duplicates Z: 68 28.996 1.815 0.545 0.580 0.940 0.657 CB 1.245 77 residues pruned to eliminate duplicates Z: 21 11.362 1.798 0.517 0.413 0.900 0.400 CB 1.133 21 residues pruned to eliminate duplicates Z: 17 12.868 1.896 0.666 0.435 0.938 0.750 CB 1.162 17 residues pruned to eliminate duplicates Z: 16 28.288 1.956 0.877 0.930 1.000 0.867 CB 1.392 16 residues pruned to eliminate duplicates Z: 11 5.855 1.708 0.359 0.329 0.700 0.400 CB 1.375 7 residues pruned to eliminate duplicates Z: 10 10.197 1.674 0.271 0.837 0.889 0.778 CB 1.345 9 residues pruned to eliminate duplicates Z: 21 16.033 1.794 0.427 0.488 1.000 0.650 CB 1.417 23 residues pruned to eliminate duplicates Z: 7 8.351 1.728 0.716 0.527 0.833 0.500 CA 1.344 Z: 20 23.267 1.895 0.562 0.925 1.000 0.842 CB 1.265 20 residues pruned to eliminate duplicates Z: 10 8.582 1.705 0.494 0.636 0.778 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 7 8.309 1.957 0.823 0.537 0.667 0.500 CB 1.376 7 residues pruned to eliminate duplicates Z: 18 17.129 1.786 0.637 0.568 0.941 0.471 CB 1.414 17 residues pruned to eliminate duplicates Z: 7 12.532 1.979 0.738 0.641 0.833 0.667 N 1.565 7 residues pruned to eliminate duplicates Z: 19 7.244 1.852 0.324 0.321 0.833 0.500 CB 1.018 17 residues pruned to eliminate duplicates Z: 22 10.023 1.818 0.325 0.392 0.905 0.571 CB 1.125 22 residues pruned to eliminate duplicates Z: 7 6.017 1.694 0.281 0.524 1.000 0.500 O 1.106 Z: 18 9.003 1.732 0.381 0.370 0.824 0.471 CB 1.274 18 residues pruned to eliminate duplicates Z: 15 11.170 1.865 0.269 0.564 0.929 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 20 20.861 1.881 0.343 0.916 1.000 0.895 CB 1.337 20 residues pruned to eliminate duplicates Z: 20 27.007 1.908 0.595 0.905 1.000 0.842 CB 1.449 20 residues pruned to eliminate duplicates Z: 19 7.731 1.718 0.393 0.388 0.833 0.500 CB 1.029 19 residues pruned to eliminate duplicates Z: 10 13.895 1.769 0.631 0.636 1.000 0.667 CB 1.412 Z: 13 14.566 1.894 0.376 0.843 0.917 0.750 CB 1.311 13 residues pruned to eliminate duplicates Z: 17 9.957 1.920 0.436 0.371 0.875 0.375 CB 1.185 19 residues pruned to eliminate duplicates Z: 20 22.383 1.812 0.680 0.863 0.842 0.737 CB 1.469 20 residues pruned to eliminate duplicates Z: 13 16.987 1.915 0.372 0.895 1.000 0.833 CB 1.338 18 residues pruned to eliminate duplicates Z: 9 7.768 1.752 0.119 0.569 1.000 0.500 CB 1.311 Z: 21 30.057 1.952 0.798 0.923 0.950 0.700 CB 1.416 20 residues pruned to eliminate duplicates Z: 9 4.624 1.555 0.351 0.361 0.875 0.625 CB 1.032 Z: 22 25.474 1.865 0.545 0.880 0.952 0.810 CB 1.468 22 residues pruned to eliminate duplicates Z: 20 29.193 1.929 0.717 0.927 1.000 0.789 CB 1.417 20 residues pruned to eliminate duplicates Z: 15 10.519 1.844 0.488 0.456 0.929 0.714 CB 1.154 11 residues pruned to eliminate duplicates Z: 8 6.615 1.317 1.011 0.601 0.857 0.429 N 1.001 Z: 11 8.037 1.736 0.105 0.857 1.000 0.900 CB 0.977 Z: 6 5.393 1.774 0.479 0.600 0.600 0.600 CB 1.392 6 residues pruned to eliminate duplicates Z: 21 7.428 1.721 0.247 0.445 0.850 0.600 CB 0.964 12 residues pruned to eliminate duplicates Z: 36 17.177 1.750 0.506 0.452 0.943 0.571 CB 1.227 16 residues pruned to eliminate duplicates Z: 21 19.378 1.846 0.707 0.879 0.950 0.800 CB 1.049 21 residues pruned to eliminate duplicates Z: 19 30.271 1.934 0.742 0.913 1.000 0.722 CB 1.499 19 residues pruned to eliminate duplicates Z: 22 28.969 1.898 0.597 0.905 1.000 0.810 CB 1.485 22 residues pruned to eliminate duplicates Z: 22 20.465 1.807 0.489 0.899 1.000 0.857 CB 1.186 22 residues pruned to eliminate duplicates Z: 11 13.543 1.838 0.685 0.686 0.900 0.800 CB 1.296 11 residues pruned to eliminate duplicates Z: 26 20.679 1.908 0.505 0.629 0.880 0.800 CB 1.450 26 residues pruned to eliminate duplicates Z: 10 17.058 1.831 0.565 0.929 1.000 1.000 CB 1.389 10 residues pruned to eliminate duplicates Z: 7 6.052 1.727 0.197 0.719 1.000 0.667 CB 0.980 Z: 45 20.417 1.806 0.535 0.414 0.886 0.500 CB 1.369 45 residues pruned to eliminate duplicates Z: 6 2.016 1.278 0.215 0.334 0.800 0.400 N 0.870 Z: 39 18.935 1.795 0.499 0.475 0.921 0.632 CB 1.271 39 residues pruned to eliminate duplicates Z: 13 13.451 1.793 0.419 0.651 1.000 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 17 9.292 1.770 0.536 0.430 0.750 0.375 CB 1.225 17 residues pruned to eliminate duplicates Z: 9 5.605 1.475 0.497 0.300 0.875 0.500 N 1.283 Z: 51 17.871 1.766 0.565 0.432 0.860 0.580 CB 1.141 52 residues pruned to eliminate duplicates Z: 13 14.956 1.903 0.311 0.823 0.917 0.917 CB 1.426 13 residues pruned to eliminate duplicates Z: 8 8.134 1.830 0.569 0.401 1.000 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 12 8.720 1.852 0.384 0.501 0.818 0.727 CB 1.253 12 residues pruned to eliminate duplicates Z: 10 8.600 1.778 0.507 0.577 0.889 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 12 6.163 1.730 0.265 0.477 0.909 0.455 CB 0.956 Z: 27 7.665 1.723 0.245 0.390 0.846 0.538 CB 0.931 7 residues pruned to eliminate duplicates Z: 25 8.679 1.796 0.185 0.356 0.917 0.583 CB 1.062 25 residues pruned to eliminate duplicates Z: 7 5.611 1.774 0.395 0.451 0.667 0.333 CB 1.459 7 residues pruned to eliminate duplicates Z: 11 5.696 1.602 0.742 0.509 0.700 0.600 CB 0.913 Z: 12 9.059 1.759 0.552 0.540 0.727 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 15 12.914 1.828 0.611 0.464 1.000 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 31 16.001 1.696 0.647 0.502 0.900 0.733 CB 1.160 31 residues pruned to eliminate duplicates Z: 12 9.256 1.823 0.409 0.528 0.909 0.636 CB 1.162 12 residues pruned to eliminate duplicates Z: 11 8.703 1.732 0.319 0.826 0.900 0.500 CB 1.009 11 residues pruned to eliminate duplicates Z: 18 10.733 1.647 0.511 0.535 0.765 0.588 CB 1.321 24 residues pruned to eliminate duplicates Z: 7 4.524 1.499 0.677 0.626 0.833 0.833 CB 0.783 Z: 18 5.734 1.606 0.602 0.381 0.588 0.353 CB 1.043 Z: 11 9.958 1.813 0.451 0.476 0.900 0.600 CB 1.363 11 residues pruned to eliminate duplicates Z: 7 4.159 1.626 0.377 0.371 0.833 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 8 7.291 1.634 0.453 0.635 0.714 0.714 CB 1.431 9 residues pruned to eliminate duplicates Z: 9 7.820 1.895 0.207 0.460 1.000 0.625 CB 1.260 9 residues pruned to eliminate duplicates 6 1.954 1.334 0.278 0.296 1.000 0.600 CB 0.643 ? Z: 11 4.106 1.851 0.172 0.297 0.700 0.300 CB 1.073 11 residues pruned to eliminate duplicates Z: 15 4.941 1.670 0.201 0.282 0.857 0.429 CB 0.982 5 residues pruned to eliminate duplicates Z: 9 4.876 1.528 0.483 0.373 0.750 0.500 N 1.162 8 residues pruned to eliminate duplicates Z: 12 13.547 1.893 0.462 0.804 0.909 0.545 CB 1.245 12 residues pruned to eliminate duplicates Z: 16 9.579 1.871 0.540 0.265 0.800 0.333 CB 1.403 18 residues pruned to eliminate duplicates Z: 13 10.579 1.720 0.335 0.496 0.917 0.667 CA 1.456 13 residues pruned to eliminate duplicates Z: 8 10.000 1.994 0.300 0.740 1.000 0.857 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 7.752 1.784 0.569 0.400 0.857 0.714 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 6.982 1.731 0.674 0.457 0.714 0.286 N 1.332 Z: 7 8.916 1.632 0.807 0.643 1.000 0.833 N 1.080 Z: 6 7.296 1.617 0.514 0.737 1.000 0.800 CB 1.077 Z: 14 8.466 1.601 0.361 0.402 1.000 0.538 N 1.195 14 residues pruned to eliminate duplicates Z: 17 13.518 1.717 0.749 0.576 0.875 0.625 CB 1.195 18 residues pruned to eliminate duplicates Z: 7 6.200 1.559 0.672 0.538 0.833 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 10.982 1.750 0.730 0.667 1.000 0.600 CB 1.391 7 residues pruned to eliminate duplicates Z: 11 5.052 1.583 0.347 0.430 0.800 0.500 CB 1.006 Z: 15 9.116 1.719 0.762 0.398 0.857 0.500 CB 1.045 12 residues pruned to eliminate duplicates Z: 22 20.608 1.836 0.483 0.903 0.905 0.762 CB 1.301 22 residues pruned to eliminate duplicates Z: 11 7.580 1.839 0.310 0.575 0.900 0.800 CB 1.029 12 residues pruned to eliminate duplicates Z: 12 7.594 1.671 0.456 0.436 0.818 0.545 CB 1.229 Z: 9 3.098 1.368 0.958 0.226 0.625 0.500 CB 0.902 5 residues pruned to eliminate duplicates Z: 11 17.417 1.929 0.671 0.745 1.000 0.900 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 11.436 1.621 0.179 0.853 1.000 1.000 CA 1.334 11 residues pruned to eliminate duplicates Z: 14 6.414 1.694 0.338 0.266 0.923 0.308 CB 1.110 Z: 21 31.120 1.929 0.804 0.907 0.950 0.750 CB 1.495 21 residues pruned to eliminate duplicates Z: 11 11.777 1.638 0.269 0.924 1.000 0.900 CB 1.259 12 residues pruned to eliminate duplicates Z: 50 26.814 1.923 0.461 0.565 0.939 0.673 CB 1.364 50 residues pruned to eliminate duplicates Z: 10 8.867 1.752 0.224 0.653 1.000 0.667 CB 1.195 Z: 16 10.232 1.812 0.593 0.566 0.800 0.467 CB 1.074 16 residues pruned to eliminate duplicates Z: 10 5.611 1.573 0.407 0.464 0.778 0.444 N 1.127 Z: 23 15.383 1.909 0.611 0.473 0.909 0.591 CB 1.206 23 residues pruned to eliminate duplicates Z: 7 4.789 1.672 0.970 0.392 0.500 0.500 CB 1.331 Z: 6 2.877 1.595 0.073 0.463 0.600 0.600 CB 1.301 6 residues pruned to eliminate duplicates Z: 16 9.416 1.777 0.342 0.526 0.867 0.667 CB 1.146 15 residues pruned to eliminate duplicates Z: 20 9.427 1.659 0.316 0.387 0.947 0.526 CB 1.180 19 residues pruned to eliminate duplicates Z: 40 23.320 1.882 0.677 0.495 0.949 0.641 CB 1.253 40 residues pruned to eliminate duplicates Z: 11 11.432 1.701 0.651 0.725 0.900 0.800 CB 1.168 Z: 20 28.331 1.959 0.533 0.918 1.000 0.737 CB 1.527 20 residues pruned to eliminate duplicates Z: 10 10.142 1.999 0.420 0.455 0.889 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 12 7.161 1.702 0.488 0.315 0.818 0.182 CB 1.279 12 residues pruned to eliminate duplicates Z: 13 12.254 1.759 0.419 0.863 0.917 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 22 25.840 1.902 0.804 0.862 0.905 0.810 CB 1.333 22 residues pruned to eliminate duplicates Z: 16 31.016 2.086 0.691 0.925 1.000 0.867 CB 1.594 16 residues pruned to eliminate duplicates Z: 22 13.401 1.798 0.546 0.571 0.905 0.667 CB 1.086 21 residues pruned to eliminate duplicates Z: 22 14.493 1.904 0.519 0.456 0.905 0.714 CB 1.263 22 residues pruned to eliminate duplicates Z: 11 17.132 1.874 0.557 0.857 1.000 0.500 N 1.368 11 residues pruned to eliminate duplicates Z: 11 5.417 1.718 0.433 0.339 0.800 0.700 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 7.267 1.692 0.266 0.536 0.833 0.583 CB 1.135 Z: 11 12.221 1.682 0.420 0.898 1.000 0.900 CB 1.157 11 residues pruned to eliminate duplicates Z: 13 9.554 1.685 0.614 0.540 0.833 0.417 CB 1.170 13 residues pruned to eliminate duplicates Z: 20 11.454 1.821 0.700 0.546 0.737 0.579 CB 1.101 20 residues pruned to eliminate duplicates Z: 16 21.602 1.906 0.450 0.932 1.000 1.000 CB 1.410 16 residues pruned to eliminate duplicates Z: 12 9.604 1.876 0.257 0.443 1.000 0.727 CB 1.302 Z: 6 4.727 1.384 0.619 0.610 0.800 0.600 CA 1.062 6 residues pruned to eliminate duplicates Z: 6 2.015 1.657 -0.228 0.474 0.800 0.400 CB 0.904 Z: 19 13.335 1.773 0.655 0.521 0.889 0.556 CB 1.180 19 residues pruned to eliminate duplicates Z: 30 19.583 1.920 0.473 0.519 0.897 0.586 CB 1.408 33 residues pruned to eliminate duplicates Z: 22 11.867 1.744 0.581 0.568 0.857 0.619 CB 1.027 22 residues pruned to eliminate duplicates Z: 21 21.847 1.827 0.295 0.936 1.000 0.950 CB 1.438 21 residues pruned to eliminate duplicates Z: 10 6.311 1.622 0.321 0.466 0.889 0.556 CB 1.144 Z: 6 4.949 1.634 0.866 0.664 0.800 0.800 CB 0.780 Z: 10 11.523 1.897 0.504 0.575 1.000 0.667 CB 1.252 11 residues pruned to eliminate duplicates Z: 16 8.359 1.730 0.388 0.333 0.800 0.467 CB 1.348 16 residues pruned to eliminate duplicates Z: 69 30.300 1.936 0.558 0.580 0.868 0.588 CB 1.301 71 residues pruned to eliminate duplicates Z: 11 9.793 1.820 0.486 0.410 0.900 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 11 20.818 1.933 0.681 0.872 1.000 0.900 CB 1.477 13 residues pruned to eliminate duplicates Z: 7 7.247 1.719 0.799 0.444 0.833 0.500 O 1.216 7 residues pruned to eliminate duplicates Z: 16 11.537 1.874 0.492 0.569 0.933 0.600 CB 1.067 16 residues pruned to eliminate duplicates Z: 17 15.506 1.848 0.515 0.643 1.000 0.500 CB 1.212 13 residues pruned to eliminate duplicates Z: 10 2.396 1.411 -0.159 0.294 0.778 0.333 CB 1.089 Z: 22 29.575 1.850 0.855 0.915 1.000 0.762 CB 1.329 22 residues pruned to eliminate duplicates Z: 6 6.352 1.803 0.666 0.320 0.800 0.400 CB 1.441 6 residues pruned to eliminate duplicates Z: 11 6.729 1.664 0.378 0.453 0.800 0.400 CB 1.217 11 residues pruned to eliminate duplicates Z: 17 15.796 1.717 0.799 0.552 0.875 0.625 CB 1.389 17 residues pruned to eliminate duplicates Z: 14 6.441 1.756 0.337 0.401 0.692 0.462 CB 1.220 14 residues pruned to eliminate duplicates Z: 10 6.650 1.944 0.194 0.433 0.889 0.556 CB 1.151 Z: 9 3.564 1.324 0.310 0.440 0.875 0.375 N 0.884 9 residues pruned to eliminate duplicates Z: 6 2.127 1.366 0.310 0.289 0.600 0.600 N 1.123 Z: 12 6.759 1.822 0.158 0.308 0.909 0.545 CB 1.315 10 residues pruned to eliminate duplicates Z: 8 8.754 1.758 0.431 0.608 1.000 0.714 CB 1.187 Z: 26 11.924 1.726 0.645 0.321 0.840 0.480 CB 1.218 26 residues pruned to eliminate duplicates Z: 6 6.725 1.637 0.760 0.603 0.800 0.800 CA 1.182 Z: 13 3.887 1.692 0.292 0.409 0.667 0.583 CB 0.848 13 residues pruned to eliminate duplicates Z: 31 14.551 1.866 0.465 0.417 0.767 0.433 CB 1.383 31 residues pruned to eliminate duplicates Z: 21 17.090 1.925 0.704 0.468 0.950 0.750 CB 1.266 21 residues pruned to eliminate duplicates Z: 7 14.157 2.019 0.649 0.755 1.000 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 8 5.731 1.616 0.234 0.542 0.857 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 12 15.456 1.664 0.571 0.925 1.000 1.000 CB 1.251 12 residues pruned to eliminate duplicates Z: 11 13.462 1.805 0.514 0.907 0.900 0.500 CB 1.230 11 residues pruned to eliminate duplicates Z: 13 13.242 1.860 0.238 0.864 0.917 0.667 CB 1.327 13 residues pruned to eliminate duplicates Z: 9 12.084 1.839 0.131 0.910 1.000 1.000 CB 1.457 9 residues pruned to eliminate duplicates Z: 10 4.414 1.652 0.462 0.310 0.667 0.444 N 1.129 10 residues pruned to eliminate duplicates Z: 7 2.359 1.390 0.518 0.234 0.667 0.333 N 0.932 Z: 16 19.979 1.832 0.915 0.640 0.933 0.667 CB 1.382 16 residues pruned to eliminate duplicates Z: 10 9.886 1.838 0.278 0.598 1.000 0.556 CB 1.278 11 residues pruned to eliminate duplicates Z: 21 10.336 1.782 0.261 0.429 0.950 0.550 CB 1.166 20 residues pruned to eliminate duplicates Z: 14 12.609 1.874 0.472 0.445 1.000 0.615 CB 1.341 14 residues pruned to eliminate duplicates Z: 10 3.853 1.457 0.537 0.484 0.778 0.556 CB 0.749 Z: 11 11.056 1.634 0.657 0.566 0.900 0.600 CB 1.346 10 residues pruned to eliminate duplicates Z: 48 25.750 1.895 0.490 0.559 0.957 0.681 CB 1.311 48 residues pruned to eliminate duplicates Z: 7 3.056 1.400 0.201 0.335 0.833 0.500 CB 1.067 Z: 17 8.431 1.872 0.457 0.356 0.875 0.562 CB 1.032 17 residues pruned to eliminate duplicates Z: 9 9.820 1.739 0.731 0.558 1.000 0.875 CB 1.090 Z: 6 3.912 1.359 0.440 0.685 0.800 0.600 C 0.943 Z: 16 11.535 1.814 0.722 0.490 0.867 0.533 CB 1.111 16 residues pruned to eliminate duplicates Z: 13 12.207 1.791 0.187 0.888 1.000 0.833 CB 1.195 13 residues pruned to eliminate duplicates Z: 8 6.883 1.659 0.235 0.546 1.000 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 5.820 1.351 0.549 0.792 0.857 0.714 CA 0.949 8 residues pruned to eliminate duplicates Z: 21 21.461 1.921 0.743 0.854 0.950 0.650 CB 1.115 21 residues pruned to eliminate duplicates Z: 29 15.954 1.797 0.608 0.449 0.821 0.607 CB 1.339 29 residues pruned to eliminate duplicates Z: 17 11.018 1.788 0.315 0.564 0.875 0.812 CB 1.259 17 residues pruned to eliminate duplicates Z: 10 12.584 1.744 0.538 0.681 1.000 0.778 CB 1.325 6 residues pruned to eliminate duplicates Z: 9 4.380 1.598 0.311 0.516 0.875 0.625 CB 0.832 Z: 38 15.240 1.795 0.498 0.436 0.865 0.486 CB 1.152 38 residues pruned to eliminate duplicates Z: 9 8.572 1.882 0.409 0.676 0.750 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 21 11.347 1.685 0.443 0.441 0.950 0.650 CB 1.167 21 residues pruned to eliminate duplicates Z: 8 6.916 1.771 0.087 0.510 1.000 0.714 CA 1.345 8 residues pruned to eliminate duplicates Z: 12 10.672 1.635 0.153 0.883 1.000 0.909 CA 1.234 11 residues pruned to eliminate duplicates Z: 17 9.176 1.883 0.429 0.454 0.812 0.562 CB 1.100 17 residues pruned to eliminate duplicates Z: 24 11.204 1.737 0.477 0.411 0.870 0.391 CB 1.149 23 residues pruned to eliminate duplicates Z: 20 29.163 1.890 0.849 0.874 0.947 0.684 CB 1.470 20 residues pruned to eliminate duplicates Z: 8 6.418 1.643 0.591 0.543 0.857 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 21 25.400 1.875 0.769 0.909 1.000 0.800 CB 1.215 21 residues pruned to eliminate duplicates Z: 7 3.821 1.423 0.404 0.470 0.833 0.500 CB 0.965 Z: 8 8.299 1.822 0.327 0.518 1.000 0.714 CB 1.274 8 residues pruned to eliminate duplicates Z: 11 7.042 1.696 0.352 0.658 0.900 0.700 CB 0.932 11 residues pruned to eliminate duplicates Z: 9 4.359 1.868 0.145 0.353 0.875 0.375 CB 0.966 9 residues pruned to eliminate duplicates Z: 15 11.009 1.959 0.412 0.448 0.929 0.643 CB 1.209 15 residues pruned to eliminate duplicates Z: 16 19.549 1.779 0.580 0.882 0.933 0.933 N 1.393 16 residues pruned to eliminate duplicates Z: 12 12.975 1.810 0.634 0.604 1.000 0.818 CB 1.198 15 residues pruned to eliminate duplicates Z: 9 4.743 1.675 -0.034 0.617 1.000 0.375 CB 0.927 Z: 12 11.621 1.656 0.116 0.870 1.000 0.818 O 1.383 12 residues pruned to eliminate duplicates Z: 11 5.359 1.683 0.445 0.326 0.700 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 12 7.508 1.770 0.163 0.415 1.000 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 7 7.303 1.768 0.353 0.646 1.000 0.833 CB 1.087 Z: 21 28.652 1.922 0.547 0.929 1.000 0.800 CB 1.508 21 residues pruned to eliminate duplicates 6 1.779 1.333 0.158 0.299 0.800 0.600 CB 0.806 ? Z: 11 7.837 1.860 0.370 0.463 0.900 0.400 CB 1.122 11 residues pruned to eliminate duplicates Z: 28 15.108 1.820 0.591 0.422 0.926 0.556 CB 1.176 28 residues pruned to eliminate duplicates Z: 8 12.783 1.818 0.699 0.747 1.000 1.000 CB 1.255 8 residues pruned to eliminate duplicates Z: 16 9.408 1.676 0.480 0.494 0.867 0.667 CB 1.137 16 residues pruned to eliminate duplicates Z: 9 5.160 1.758 0.081 0.475 0.875 0.500 CB 1.126 Z: 11 3.270 1.598 0.387 0.298 0.600 0.500 CB 0.974 Z: 7 4.555 1.795 0.457 0.475 0.667 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 25 11.389 1.748 0.442 0.413 0.875 0.625 CB 1.154 27 residues pruned to eliminate duplicates Z: 31 7.786 1.753 0.371 0.302 0.733 0.400 CB 1.006 31 residues pruned to eliminate duplicates Z: 22 24.658 1.847 0.460 0.858 0.952 0.762 CB 1.543 22 residues pruned to eliminate duplicates Z: 9 6.065 1.569 0.388 0.535 1.000 0.500 CB 0.951 9 residues pruned to eliminate duplicates Z: 27 13.249 1.908 0.277 0.435 0.962 0.808 CB 1.186 27 residues pruned to eliminate duplicates Z: 23 30.711 1.907 0.660 0.922 1.000 0.773 CB 1.454 22 residues pruned to eliminate duplicates Z: 6 4.602 1.739 0.548 0.460 1.000 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 7 4.194 1.451 0.810 0.513 0.833 0.333 CB 0.772 Z: 9 3.553 1.489 0.671 0.452 0.750 0.500 CA 0.707 6 0.830 1.308 -0.011 0.300 0.600 0.600 CB 0.598 ? Z: 18 7.078 1.634 0.486 0.459 0.824 0.353 CB 0.895 18 residues pruned to eliminate duplicates Z: 13 8.239 1.762 0.215 0.433 0.917 0.333 CB 1.298 Z: 11 7.666 1.779 0.554 0.419 0.900 0.700 CB 1.060 11 residues pruned to eliminate duplicates Z: 16 12.135 1.794 0.446 0.628 0.933 0.533 CB 1.147 13 residues pruned to eliminate duplicates Z: 12 5.995 1.659 0.426 0.420 0.909 0.455 CB 0.914 11 residues pruned to eliminate duplicates Z: 13 4.639 1.601 0.114 0.358 0.750 0.500 CB 1.167 8 1.951 1.631 0.142 0.247 0.714 0.571 CB 0.742 ? Z: 6 2.624 1.671 -0.037 0.539 0.800 0.800 CB 0.877 5 residues pruned to eliminate duplicates Z: 6 4.840 1.597 0.249 0.788 0.800 0.400 O 1.053 6 residues pruned to eliminate duplicates Z: 8 6.366 1.710 0.608 0.419 0.714 0.571 CB 1.332 Z: 6 3.183 1.546 0.471 0.296 0.600 0.600 CB 1.310 Z: 18 7.458 1.491 0.592 0.420 0.706 0.706 N 1.173 11 residues pruned to eliminate duplicates Z: 7 6.045 1.629 0.626 0.566 0.833 0.667 CB 1.049 Z: 29 15.983 1.737 0.568 0.576 0.821 0.536 CB 1.254 29 residues pruned to eliminate duplicates 6 1.378 1.432 0.151 0.475 1.000 0.800 CB 0.384 ? Z: 17 21.535 1.933 0.434 0.929 1.000 0.875 CB 1.360 17 residues pruned to eliminate duplicates Z: 9 2.179 1.472 0.331 0.228 0.625 0.250 CB 0.864 Z: 6 14.973 1.675 1.244 0.871 1.000 1.000 O 1.299 Z: 18 7.448 1.622 0.319 0.320 0.941 0.471 CB 1.094 18 residues pruned to eliminate duplicates Z: 11 8.829 1.682 0.744 0.629 0.900 0.700 CB 0.937 10 residues pruned to eliminate duplicates Z: 16 8.245 1.660 0.614 0.365 0.867 0.467 CB 1.059 16 residues pruned to eliminate duplicates Z: 23 6.940 1.649 0.462 0.407 0.682 0.455 CB 0.992 23 residues pruned to eliminate duplicates Z: 7 4.293 1.697 -0.092 0.840 1.000 0.500 CB 0.849 Z: 18 9.682 1.895 0.468 0.326 0.824 0.412 CB 1.241 18 residues pruned to eliminate duplicates Z: 11 8.528 1.823 0.004 0.502 1.000 0.600 CB 1.470 13 residues pruned to eliminate duplicates Z: 11 5.372 1.562 0.243 0.483 0.900 0.600 CB 0.989 10 residues pruned to eliminate duplicates Z: 36 12.344 1.724 0.385 0.442 0.943 0.514 CB 0.984 39 residues pruned to eliminate duplicates Z: 10 5.185 1.675 0.007 0.387 0.889 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 12 5.160 1.531 0.542 0.308 0.909 0.364 CB 0.897 12 residues pruned to eliminate duplicates Z: 39 13.963 1.736 0.577 0.455 0.842 0.711 CB 1.029 39 residues pruned to eliminate duplicates Z: 21 13.823 1.781 0.224 0.677 0.950 0.500 CB 1.267 20 residues pruned to eliminate duplicates Z: 7 6.410 1.677 0.648 0.562 0.833 0.667 N 1.070 7 residues pruned to eliminate duplicates Z: 22 30.314 1.915 0.772 0.906 1.000 0.905 CB 1.387 22 residues pruned to eliminate duplicates Z: 8 6.428 1.667 0.486 0.691 0.857 0.857 CB 0.961 7 1.783 1.481 -0.172 0.226 0.667 0.500 N 1.226 ? Z: 8 4.556 1.538 0.321 0.599 0.714 0.286 N 1.080 Z: 13 4.151 1.513 0.460 0.361 0.750 0.417 CB 0.840 13 residues pruned to eliminate duplicates Z: 7 5.734 1.297 0.776 0.820 1.000 0.833 CB 0.770 7 residues pruned to eliminate duplicates Z: 9 7.826 1.543 0.548 0.683 0.875 0.625 CB 1.119 9 residues pruned to eliminate duplicates Z: 6 6.701 1.562 0.520 0.817 0.800 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 12 6.702 1.848 0.185 0.354 0.909 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 6 2.927 1.586 0.675 0.294 0.600 0.400 CB 1.035 Z: 11 5.637 1.508 1.012 0.364 0.700 0.300 CB 0.972 7 residues pruned to eliminate duplicates Z: 8 2.149 1.535 0.208 0.607 0.857 0.857 CB 0.462 Z: 13 6.661 1.646 0.052 0.456 1.000 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 9 5.520 1.776 -0.011 0.551 0.875 0.750 CB 1.209 9 residues pruned to eliminate duplicates 6 0.793 1.332 -0.218 0.334 0.600 0.600 N 0.680 ? Z: 20 20.429 1.833 0.418 0.887 1.000 0.789 CB 1.300 20 residues pruned to eliminate duplicates Z: 8 7.675 1.293 1.038 0.798 0.857 0.571 N 0.989 6 residues pruned to eliminate duplicates Z: 10 4.542 1.617 0.189 0.383 0.778 0.444 CB 1.147 Z: 7 9.154 1.444 0.804 0.861 1.000 0.833 CA 1.054 7 residues pruned to eliminate duplicates Z: 8 4.800 1.688 0.410 0.307 0.857 0.571 N 1.103 Z: 10 2.338 1.428 0.303 0.216 0.778 0.444 CB 0.752 3 residues pruned to eliminate duplicates Z: 21 8.740 1.749 0.442 0.373 0.750 0.650 CB 1.183 21 residues pruned to eliminate duplicates Z: 7 5.256 1.627 0.507 0.564 0.833 0.833 N 0.987 Z: 8 3.315 1.523 0.250 0.325 0.714 0.286 O 1.117 Z: 6 4.077 1.432 0.243 0.594 0.800 0.400 CB 1.170 Z: 8 9.012 1.565 0.595 0.659 1.000 0.714 CB 1.178 Z: 12 7.356 1.827 0.370 0.347 0.909 0.455 CB 1.151 12 residues pruned to eliminate duplicates Z: 6 3.559 1.602 1.354 0.582 0.800 0.600 CB 0.488 Z: 8 4.004 1.702 -0.087 0.498 1.000 0.571 CB 0.976 Z: 16 12.691 1.852 0.556 0.455 0.867 0.600 CB 1.375 16 residues pruned to eliminate duplicates Z: 7 7.780 1.654 0.845 0.542 0.833 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 8 2.403 1.414 -0.207 0.322 0.857 0.571 CB 1.150 Z: 11 7.538 1.667 0.348 0.420 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 7 6.501 1.671 0.962 0.562 0.667 0.500 CB 1.144 8 residues pruned to eliminate duplicates Z: 20 28.944 1.853 1.008 0.902 1.000 0.579 CB 1.272 20 residues pruned to eliminate duplicates Z: 10 3.363 1.584 0.175 0.261 0.667 0.333 CB 1.187 Z: 6 3.687 1.568 0.068 0.479 0.800 0.600 N 1.257 6 residues pruned to eliminate duplicates Z: 10 8.094 1.685 0.436 0.500 0.778 0.556 CB 1.434 10 residues pruned to eliminate duplicates 6 1.402 1.429 -0.120 0.397 0.600 0.400 CB 0.927 ? Z: 12 6.798 1.759 0.441 0.453 0.909 0.545 CB 0.933 12 residues pruned to eliminate duplicates Z: 17 8.066 1.710 0.309 0.367 0.938 0.500 CB 1.108 17 residues pruned to eliminate duplicates Z: 12 3.393 1.540 0.136 0.250 0.636 0.455 CB 1.224 Z: 10 10.293 1.761 0.607 0.547 0.889 0.556 CB 1.303 Z: 11 5.945 1.608 0.353 0.381 0.900 0.600 CB 1.090 10 residues pruned to eliminate duplicates Z: 11 15.254 1.886 0.362 0.921 1.000 1.000 CB 1.321 11 residues pruned to eliminate duplicates Z: 7 6.630 1.565 0.880 0.290 1.000 0.500 CB 1.164 Z: 25 7.978 1.739 0.224 0.301 0.875 0.500 CB 1.092 25 residues pruned to eliminate duplicates Z: 9 3.621 1.480 0.495 0.298 0.750 0.375 CB 0.968 9 residues pruned to eliminate duplicates Z: 21 25.257 1.871 0.418 0.906 1.000 0.950 CB 1.514 21 residues pruned to eliminate duplicates Z: 9 5.513 1.682 0.528 0.578 0.875 0.750 CB 0.804 6 1.860 1.381 0.079 0.435 0.800 0.400 CB 0.746 ? Z: 17 4.477 1.503 0.201 0.378 0.750 0.312 CB 0.941 17 residues pruned to eliminate duplicates Z: 11 14.754 1.803 1.046 0.611 1.000 0.800 CB 1.139 11 residues pruned to eliminate duplicates Z: 16 6.082 1.518 0.601 0.253 0.800 0.467 CB 1.073 14 residues pruned to eliminate duplicates Z: 9 9.828 1.743 0.676 0.644 1.000 0.875 CB 1.040 9 residues pruned to eliminate duplicates Z: 11 8.675 1.603 0.856 0.423 0.800 0.500 CB 1.249 Z: 17 7.785 1.703 0.112 0.537 0.875 0.500 CB 1.134 17 residues pruned to eliminate duplicates Z: 8 2.854 1.406 0.203 0.463 0.714 0.286 CB 0.927 Z: 12 9.015 1.791 0.165 0.503 1.000 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 12 3.979 1.551 0.577 0.295 0.636 0.545 CB 0.969 Z: 19 11.395 1.673 0.613 0.506 0.889 0.500 CB 1.113 19 residues pruned to eliminate duplicates Z: 12 6.262 1.694 0.407 0.403 0.727 0.545 CB 1.206 12 residues pruned to eliminate duplicates 7 -0.376 1.733 0.805 0.794 1.000 0.500 CB-0.038 ? Z: 9 7.877 1.667 0.065 0.792 1.000 0.625 CA 1.214 9 residues pruned to eliminate duplicates Z: 7 3.052 1.476 0.286 0.615 1.000 0.833 CB 0.589 Z: 7 3.289 1.262 0.395 0.569 0.833 0.500 O 0.856 Z: 20 8.726 1.701 0.338 0.454 0.895 0.579 CB 1.030 20 residues pruned to eliminate duplicates Z: 6 3.342 1.555 0.038 0.755 1.000 0.800 CB 0.738 4 residues pruned to eliminate duplicates Z: 20 5.249 1.483 0.525 0.288 0.684 0.368 CB 0.987 20 residues pruned to eliminate duplicates Z: 6 4.593 1.547 0.013 0.464 1.000 0.600 N 1.360 Z: 21 21.904 1.834 0.729 0.900 0.950 0.750 CB 1.161 21 residues pruned to eliminate duplicates Z: 13 12.594 1.780 0.169 0.895 1.000 0.917 CB 1.253 13 residues pruned to eliminate duplicates Z: 36 20.706 1.916 0.421 0.441 0.943 0.514 CB 1.449 36 residues pruned to eliminate duplicates Z: 19 5.642 1.633 0.193 0.279 0.944 0.556 CB 0.928 19 residues pruned to eliminate duplicates Z: 12 6.495 1.581 0.571 0.352 0.818 0.636 CB 1.130 5 residues pruned to eliminate duplicates 7 1.220 1.149 0.273 0.459 0.667 0.333 CB 0.532 ? Z: 24 14.219 1.857 0.511 0.454 1.000 0.565 CB 1.107 24 residues pruned to eliminate duplicates Z: 9 5.178 1.341 0.901 0.544 0.875 0.750 N 0.787 Z: 12 12.594 1.867 0.397 0.854 0.818 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 9 4.224 1.530 0.147 0.426 1.000 0.375 CB 0.919 9 residues pruned to eliminate duplicates Z: 12 8.599 1.630 0.627 0.459 0.909 0.818 CB 1.121 Z: 20 28.831 1.905 0.923 0.921 1.000 0.737 CB 1.271 20 residues pruned to eliminate duplicates Z: 9 8.570 1.826 0.400 0.395 0.875 0.875 CB 1.513 7 residues pruned to eliminate duplicates Z: 7 2.411 1.582 0.412 0.432 0.833 0.667 CB 0.567 7 residues pruned to eliminate duplicates 8 1.705 1.186 0.209 0.362 0.714 0.571 O 0.730 ? Z: 18 7.450 1.584 0.352 0.354 0.882 0.412 CB 1.120 18 residues pruned to eliminate duplicates Z: 15 7.067 1.788 0.199 0.421 0.857 0.500 CB 1.116 15 residues pruned to eliminate duplicates Z: 8 5.860 1.838 0.719 0.412 0.857 0.714 CB 0.897 8 residues pruned to eliminate duplicates 8 1.809 1.568 0.274 0.392 0.571 0.571 CB 0.671 ? Z: 19 18.455 1.648 0.658 0.835 0.889 0.500 O 1.341 19 residues pruned to eliminate duplicates Z: 20 18.713 1.878 0.384 0.894 0.947 0.789 CB 1.251 20 residues pruned to eliminate duplicates Z: 19 22.541 1.833 1.143 0.873 0.944 0.611 CB 1.043 19 residues pruned to eliminate duplicates Z: 17 8.722 1.846 0.375 0.406 0.875 0.438 CB 1.084 17 residues pruned to eliminate duplicates Z: 22 21.265 1.753 0.748 0.864 1.000 0.762 CB 1.111 22 residues pruned to eliminate duplicates Z: 9 2.750 1.625 0.030 0.277 0.750 0.375 CB 0.996 4 residues pruned to eliminate duplicates Z: 9 11.303 1.854 0.328 0.875 1.000 0.875 CB 1.180 9 residues pruned to eliminate duplicates Z: 6 4.034 1.575 0.516 0.393 0.600 0.400 CA 1.409 Z: 7 8.439 1.789 0.401 0.582 1.000 0.500 N 1.271 5 residues pruned to eliminate duplicates Z: 12 9.033 1.863 0.560 0.330 0.818 0.364 CB 1.381 12 residues pruned to eliminate duplicates Z: 7 5.879 1.404 0.637 0.559 0.833 0.500 CB 1.183 Z: 29 14.106 1.732 0.784 0.417 0.857 0.607 CB 1.098 29 residues pruned to eliminate duplicates Z: 12 7.771 1.707 0.303 0.447 0.909 0.364 CB 1.224 13 residues pruned to eliminate duplicates Z: 8 3.100 1.433 0.292 0.240 0.714 0.429 CB 1.197 Z: 29 9.774 1.761 0.237 0.285 0.857 0.500 CB 1.260 30 residues pruned to eliminate duplicates Z: 7 3.286 1.680 0.257 0.384 0.667 0.500 N 1.077 7 residues pruned to eliminate duplicates Z: 10 4.674 1.480 0.181 0.468 0.778 0.556 CB 1.184 Z: 16 6.900 1.689 0.428 0.359 0.800 0.467 CB 1.075 16 residues pruned to eliminate duplicates Z: 6 2.656 1.361 0.403 0.409 0.800 0.600 N 0.856 Z: 18 6.587 1.684 0.495 0.347 0.824 0.647 CB 0.909 18 residues pruned to eliminate duplicates Z: 9 7.021 1.553 0.426 0.632 1.000 0.625 CB 0.990 Z: 12 5.181 1.780 0.312 0.243 0.818 0.364 CB 1.101 9 residues pruned to eliminate duplicates 7 1.163 1.487 0.551 0.234 0.500 0.333 CB 0.561 ? Z: 10 3.799 1.597 0.267 0.269 0.778 0.222 CB 1.046 11 residues pruned to eliminate duplicates Z: 6 3.251 1.192 0.444 0.663 0.800 0.400 O 0.908 Z: 6 13.094 1.843 0.809 0.780 1.000 1.000 CB 1.372 6 residues pruned to eliminate duplicates Z: 8 4.613 1.415 0.238 0.388 1.000 0.714 O 1.121 Z: 11 5.907 1.547 0.551 0.445 0.900 0.500 CB 0.915 6 residues pruned to eliminate duplicates Z: 7 6.323 1.644 0.717 0.595 0.833 0.667 CB 1.002 Z: 24 14.408 1.872 0.542 0.413 0.957 0.652 CB 1.192 24 residues pruned to eliminate duplicates Z: 6 6.409 1.445 0.454 0.601 1.000 0.600 CB 1.239 6 residues pruned to eliminate duplicates Z: 8 3.619 1.411 0.259 0.485 0.857 0.571 CB 0.912 8 residues pruned to eliminate duplicates Z: 6 5.931 1.248 0.704 0.755 1.000 0.600 CA 0.994 Z: 9 13.575 1.803 0.701 0.844 1.000 0.875 CB 1.164 9 residues pruned to eliminate duplicates Z: 19 8.343 1.841 0.363 0.299 0.778 0.389 CB 1.261 19 residues pruned to eliminate duplicates Z: 11 7.691 1.626 0.271 0.896 1.000 0.800 CB 0.843 11 residues pruned to eliminate duplicates Z: 24 15.134 1.779 0.719 0.541 0.957 0.609 CB 1.037 41 residues pruned to eliminate duplicates Z: 9 7.471 1.695 0.473 0.641 0.875 0.625 N 1.060 9 residues pruned to eliminate duplicates Z: 14 3.460 1.447 0.314 0.363 0.692 0.308 CB 0.845 14 residues pruned to eliminate duplicates Z: 20 31.972 1.939 0.705 0.913 1.000 0.842 CB 1.569 20 residues pruned to eliminate duplicates Z: 21 23.737 1.764 0.710 0.869 1.000 0.750 CB 1.286 21 residues pruned to eliminate duplicates 8 1.578 1.470 0.557 0.091 0.571 0.286 CB 0.772 ? Z: 12 5.130 1.725 0.240 0.296 0.909 0.364 CB 0.999 12 residues pruned to eliminate duplicates Z: 7 2.817 1.474 0.409 0.306 0.833 0.333 CB 0.825 Z: 20 10.085 1.737 0.540 0.481 0.842 0.526 CB 1.047 20 residues pruned to eliminate duplicates 8 1.514 1.220 0.360 0.320 0.571 0.571 N 0.736 ? Z: 20 7.928 1.716 0.436 0.292 0.789 0.368 CB 1.180 20 residues pruned to eliminate duplicates Z: 20 14.200 1.941 0.470 0.405 1.000 0.579 CB 1.262 20 residues pruned to eliminate duplicates Z: 6 3.949 1.624 0.224 0.294 0.800 0.600 O 1.399 Z: 11 4.117 1.603 0.247 0.378 0.700 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 36 17.860 1.871 0.463 0.473 0.943 0.629 CB 1.202 36 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.178 1.822 0.305 0.214 0.714 0.429 CB 1.302 8 residues pruned to eliminate duplicates Z: 9 2.546 1.682 0.217 0.175 0.500 0.250 O 1.302 9 residues pruned to eliminate duplicates Z: 7 2.781 1.812 0.054 0.240 0.667 0.333 CB 1.205 7 residues pruned to eliminate duplicates Z: 6 2.709 1.836 0.125 0.407 0.600 0.200 CB 1.078 6 residues pruned to eliminate duplicates Z: 7 3.169 1.842 0.178 0.249 0.667 0.333 CB 1.194 7 residues pruned to eliminate duplicates Z: 21 9.369 1.824 0.492 0.330 0.800 0.500 CB 1.159 21 residues pruned to eliminate duplicates Z: 20 9.192 1.789 0.470 0.393 0.842 0.526 CB 1.067 20 residues pruned to eliminate duplicates Z: 25 8.286 1.802 0.855 0.353 0.708 0.417 CB 0.837 19 residues pruned to eliminate duplicates Z: 6 2.588 1.297 0.717 0.431 0.800 0.400 N 0.698 6 residues pruned to eliminate duplicates Z: 20 9.849 1.815 0.387 0.352 0.842 0.526 CB 1.251 20 residues pruned to eliminate duplicates Z: 19 11.281 1.871 0.385 0.432 0.889 0.611 CB 1.239 19 residues pruned to eliminate duplicates Z: 21 8.315 1.798 0.344 0.397 0.750 0.550 CB 1.143 21 residues pruned to eliminate duplicates Z: 14 9.209 1.870 0.576 0.444 0.769 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 19 12.156 1.885 0.417 0.419 0.944 0.500 CB 1.236 19 residues pruned to eliminate duplicates Z: 6 4.567 1.972 0.287 0.330 0.800 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 11 10.754 1.875 0.529 0.470 1.000 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 9 6.260 1.608 0.323 0.404 1.000 0.875 CB 1.151 9 residues pruned to eliminate duplicates Z: 20 13.110 1.815 0.915 0.503 0.789 0.526 CB 1.092 15 residues pruned to eliminate duplicates Z: 6 2.050 1.270 1.221 0.279 0.400 0.200 CB 1.043 6 residues pruned to eliminate duplicates Z: 12 14.661 1.802 1.077 0.543 0.818 0.636 CB 1.384 20 residues pruned to eliminate duplicates Z: 6 4.328 1.475 1.252 0.336 1.000 0.800 CA 0.697 6 residues pruned to eliminate duplicates Z: 13 16.610 1.899 1.016 0.544 0.917 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 11 19.728 1.969 1.247 0.556 0.900 0.700 CB 1.484 11 residues pruned to eliminate duplicates Z: 16 12.731 1.762 0.931 0.436 0.867 0.600 CB 1.192 14 residues pruned to eliminate duplicates Z: 7 3.951 1.264 0.530 0.426 1.000 0.333 N 0.900 7 residues pruned to eliminate duplicates Z: 15 12.778 1.719 0.966 0.484 0.786 0.643 CB 1.307 15 residues pruned to eliminate duplicates Z: 22 22.072 1.895 0.914 0.556 0.905 0.762 CB 1.390 30 residues pruned to eliminate duplicates Z: 7 4.344 1.553 0.608 0.355 0.833 0.667 CB 0.996 7 residues pruned to eliminate duplicates Z: 11 17.289 2.074 0.832 0.569 1.000 0.800 CB 1.346 12 residues pruned to eliminate duplicates Z: 6 5.150 1.558 1.302 0.413 0.800 0.600 CA 0.879 6 residues pruned to eliminate duplicates Z: 23 18.651 1.831 0.758 0.537 0.909 0.682 CB 1.310 23 residues pruned to eliminate duplicates Z: 13 15.352 1.843 0.767 0.494 0.917 0.750 CB 1.494 12 residues pruned to eliminate duplicates Z: 6 4.825 1.371 0.761 0.455 0.800 0.800 N 1.170 7 residues pruned to eliminate duplicates Z: 6 3.943 1.532 0.271 0.364 0.800 0.800 N 1.309 Z: 6 2.809 1.382 0.613 0.326 0.600 0.400 CA 1.137 Z: 7 2.850 1.485 0.478 0.304 0.833 0.667 CB 0.792 Z: 7 4.602 1.401 0.444 0.569 0.833 0.667 CA 1.043 7 residues pruned to eliminate duplicates Z: 21 12.626 1.726 0.584 0.459 0.850 0.550 CB 1.266 21 residues pruned to eliminate duplicates Z: 37 15.306 1.793 0.438 0.396 0.917 0.583 CB 1.205 37 residues pruned to eliminate duplicates Z: 20 13.642 1.750 0.611 0.375 1.000 0.632 CB 1.269 20 residues pruned to eliminate duplicates Z: 29 13.617 1.686 0.510 0.361 0.964 0.536 CB 1.218 29 residues pruned to eliminate duplicates Z: 20 10.848 1.670 0.528 0.352 0.947 0.579 CB 1.208 20 residues pruned to eliminate duplicates Z: 42 21.426 1.775 0.545 0.508 0.951 0.659 CB 1.272 42 residues pruned to eliminate duplicates Z: 28 13.913 1.671 0.678 0.367 0.926 0.481 CB 1.189 28 residues pruned to eliminate duplicates Z: 25 18.715 1.871 0.424 0.507 1.000 0.458 CB 1.424 25 residues pruned to eliminate duplicates Z: 27 16.792 1.817 0.269 0.595 1.000 0.654 CB 1.304 27 residues pruned to eliminate duplicates Z: 43 20.830 1.775 0.615 0.477 0.929 0.571 CB 1.236 43 residues pruned to eliminate duplicates Z: 47 22.499 1.793 0.501 0.512 0.978 0.652 CB 1.246 47 residues pruned to eliminate duplicates Z: 45 17.026 1.785 0.410 0.450 0.886 0.636 CB 1.211 52 residues pruned to eliminate duplicates Z: 32 19.061 1.820 0.547 0.445 1.000 0.613 CB 1.287 32 residues pruned to eliminate duplicates Z: 19 10.603 1.794 0.383 0.432 0.833 0.500 CB 1.297 19 residues pruned to eliminate duplicates Z: 25 12.550 1.794 0.332 0.437 0.917 0.417 CB 1.248 25 residues pruned to eliminate duplicates Z: 41 15.992 1.771 0.440 0.440 0.875 0.600 CB 1.205 41 residues pruned to eliminate duplicates Z: 35 14.812 1.764 0.567 0.387 0.912 0.559 CB 1.135 35 residues pruned to eliminate duplicates Z: 44 14.307 1.758 0.570 0.358 0.814 0.442 CB 1.132 44 residues pruned to eliminate duplicates Z: 9 3.923 1.734 0.129 0.107 0.875 0.625 N 1.334 9 residues pruned to eliminate duplicates Z: 31 27.045 1.916 0.428 0.772 0.967 0.900 CB 1.467 31 residues pruned to eliminate duplicates Z: 45 16.967 1.768 0.485 0.406 0.909 0.523 CB 1.183 45 residues pruned to eliminate duplicates Z: 46 18.317 1.755 0.509 0.461 0.889 0.556 CB 1.207 46 residues pruned to eliminate duplicates Z: 26 12.751 1.792 0.443 0.436 0.920 0.560 CB 1.146 26 residues pruned to eliminate duplicates Z: 49 22.844 1.806 0.584 0.494 0.917 0.500 CB 1.265 49 residues pruned to eliminate duplicates Z: 25 19.983 1.836 0.598 0.617 0.917 0.750 CB 1.359 25 residues pruned to eliminate duplicates Z: 15 12.161 1.818 0.643 0.520 0.786 0.500 CB 1.358 15 residues pruned to eliminate duplicates Z: 53 27.002 1.847 0.552 0.576 0.942 0.673 CB 1.288 53 residues pruned to eliminate duplicates Z: 18 23.820 1.913 0.659 0.780 0.882 0.706 N 1.611 18 residues pruned to eliminate duplicates Z: 18 22.135 1.914 0.579 0.814 0.882 0.765 N 1.531 18 residues pruned to eliminate duplicates Z: 52 28.990 1.838 0.628 0.621 0.922 0.667 CB 1.313 52 residues pruned to eliminate duplicates Z: 55 25.601 1.797 0.491 0.504 0.963 0.630 CB 1.345 55 residues pruned to eliminate duplicates Z: 15 18.528 1.889 0.527 0.798 0.929 0.643 CB 1.424 15 residues pruned to eliminate duplicates Z: 18 22.420 1.898 0.765 0.813 0.824 0.529 CB 1.501 18 residues pruned to eliminate duplicates Z: 17 16.005 1.827 0.537 0.739 0.812 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 17 26.627 1.935 0.813 0.872 0.938 0.750 CB 1.475 17 residues pruned to eliminate duplicates Z: 17 24.146 1.949 0.712 0.836 0.875 0.688 CB 1.548 17 residues pruned to eliminate duplicates Z: 32 27.634 1.910 0.534 0.731 0.968 0.645 CB 1.421 32 residues pruned to eliminate duplicates Z: 19 19.532 1.881 0.671 0.754 0.833 0.722 CB 1.402 19 residues pruned to eliminate duplicates Z: 42 28.469 1.880 0.571 0.675 0.976 0.756 CB 1.312 51 residues pruned to eliminate duplicates Z: 21 29.604 1.912 0.766 0.861 0.950 0.700 CB 1.516 21 residues pruned to eliminate duplicates Z: 55 30.548 1.829 0.509 0.628 0.963 0.741 CB 1.386 55 residues pruned to eliminate duplicates Z: 40 21.061 1.821 0.499 0.544 0.872 0.513 CB 1.357 40 residues pruned to eliminate duplicates Z: 15 12.500 1.820 0.310 0.752 0.857 0.643 CB 1.306 11 residues pruned to eliminate duplicates Z: 7 11.407 1.911 0.309 0.886 1.000 1.000 CB 1.343 7 residues pruned to eliminate duplicates Z: 28 14.549 1.728 0.618 0.576 0.704 0.519 N 1.322 28 residues pruned to eliminate duplicates Z: 11 7.855 1.704 0.504 0.493 0.800 0.600 CB 1.220 11 residues pruned to eliminate duplicates Z: 18 14.625 1.794 0.403 0.632 0.941 0.471 N 1.323 15 residues pruned to eliminate duplicates Z: 12 12.094 1.825 0.270 0.860 1.000 0.636 CB 1.156 12 residues pruned to eliminate duplicates Z: 41 25.777 1.855 0.603 0.638 0.950 0.675 CB 1.268 36 residues pruned to eliminate duplicates Z: 12 11.413 1.846 0.333 0.848 0.818 0.636 CB 1.267 12 residues pruned to eliminate duplicates Z: 77 29.354 1.816 0.526 0.587 0.921 0.618 CB 1.214 77 residues pruned to eliminate duplicates Z: 77 36.710 1.838 0.633 0.614 0.961 0.658 CB 1.312 77 residues pruned to eliminate duplicates Z: 12 16.449 1.849 0.641 0.875 0.909 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 38 20.757 1.834 0.636 0.485 0.973 0.514 CB 1.187 34 residues pruned to eliminate duplicates Z: 8 2.531 1.471 0.694 0.587 0.571 0.571 N 0.618 8 residues pruned to eliminate duplicates Z: 15 6.942 1.731 0.508 0.243 0.857 0.357 CB 1.116 15 residues pruned to eliminate duplicates Z: 15 7.643 1.705 0.737 0.213 0.786 0.429 CB 1.231 15 residues pruned to eliminate duplicates Z: 43 22.581 1.793 0.613 0.548 0.929 0.571 CB 1.238 43 residues pruned to eliminate duplicates Z: 27 11.681 1.785 0.563 0.343 0.923 0.346 CB 1.055 27 residues pruned to eliminate duplicates Z: 48 28.716 1.824 0.676 0.619 0.894 0.553 CB 1.371 48 residues pruned to eliminate duplicates Z: 43 24.274 1.827 0.580 0.612 0.881 0.548 CB 1.325 43 residues pruned to eliminate duplicates Z: 27 15.123 1.776 0.485 0.507 0.923 0.577 CB 1.210 27 residues pruned to eliminate duplicates Z: 16 8.453 1.713 0.498 0.222 0.933 0.400 N 1.262 16 residues pruned to eliminate duplicates Z: 16 8.972 1.719 0.695 0.259 0.867 0.400 CB 1.209 16 residues pruned to eliminate duplicates Z: 41 19.134 1.789 0.549 0.504 0.900 0.575 CB 1.208 41 residues pruned to eliminate duplicates Z: 37 21.019 1.828 0.634 0.509 0.972 0.472 CB 1.196 37 residues pruned to eliminate duplicates Z: 55 26.399 1.814 0.603 0.550 0.926 0.481 CB 1.270 55 residues pruned to eliminate duplicates Z: 16 13.360 1.821 0.592 0.525 0.933 0.533 CB 1.244 16 residues pruned to eliminate duplicates Z: 13 12.327 1.739 0.569 0.601 0.917 0.667 CB 1.292 13 residues pruned to eliminate duplicates Z: 8 12.643 1.869 0.657 0.561 1.000 0.714 CA 1.455 8 residues pruned to eliminate duplicates Z: 11 14.948 1.901 0.657 0.681 1.000 0.900 CB 1.271 11 residues pruned to eliminate duplicates Z: 11 16.016 1.969 0.661 0.693 1.000 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 10 12.204 1.943 0.560 0.713 0.889 0.778 CB 1.244 10 residues pruned to eliminate duplicates Z: 12 12.900 1.849 0.551 0.606 1.000 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 12.422 1.907 0.674 0.585 0.889 0.778 CB 1.346 10 residues pruned to eliminate duplicates Z: 41 19.457 1.790 0.510 0.518 0.950 0.525 CB 1.177 41 residues pruned to eliminate duplicates Z: 6 10.678 1.571 0.911 0.801 1.000 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 8.547 1.475 0.868 0.743 1.000 0.333 CA 1.019 6 residues pruned to eliminate duplicates Z: 7 5.375 1.658 0.113 0.611 0.833 0.833 CA 1.284 7 residues pruned to eliminate duplicates Z: 12 10.259 1.694 0.472 0.451 1.000 0.636 CB 1.305 11 residues pruned to eliminate duplicates Z: 8 3.310 1.368 0.448 0.422 0.857 0.286 CB 0.799 8 residues pruned to eliminate duplicates Z: 14 7.248 1.790 0.410 0.365 0.846 0.538 CB 1.088 14 residues pruned to eliminate duplicates Z: 11 4.443 1.580 0.365 0.191 0.900 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 14 6.056 1.738 0.236 0.309 1.000 0.538 CB 0.967 14 residues pruned to eliminate duplicates Z: 9 5.533 1.700 0.314 0.240 0.875 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 11 7.223 1.745 0.214 0.356 1.000 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 2.892 1.621 0.160 0.234 0.800 0.400 CB 1.172 Z: 6 3.663 1.682 -0.077 0.519 0.800 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 9 6.167 1.751 0.268 0.421 0.875 0.250 CB 1.220 9 residues pruned to eliminate duplicates Z: 14 6.797 1.864 0.128 0.415 0.846 0.538 CB 1.158 20 residues pruned to eliminate duplicates Z: 16 6.927 1.816 0.049 0.329 0.867 0.333 CB 1.307 16 residues pruned to eliminate duplicates Z: 20 9.737 1.751 0.280 0.483 0.947 0.632 CB 1.070 20 residues pruned to eliminate duplicates Z: 16 12.115 1.822 0.363 0.435 0.933 0.533 CB 1.443 16 residues pruned to eliminate duplicates Z: 28 11.416 1.741 0.356 0.358 0.889 0.407 CB 1.220 28 residues pruned to eliminate duplicates Z: 26 10.775 1.761 0.284 0.372 0.920 0.600 CB 1.188 26 residues pruned to eliminate duplicates Z: 21 11.927 1.749 0.537 0.465 0.900 0.650 CB 1.142 21 residues pruned to eliminate duplicates Z: 30 12.287 1.757 0.335 0.443 0.862 0.552 CB 1.197 30 residues pruned to eliminate duplicates Z: 29 9.202 1.652 0.387 0.309 0.893 0.429 CB 1.050 29 residues pruned to eliminate duplicates Z: 7 6.410 1.460 0.823 0.638 1.000 0.500 N 0.864 7 residues pruned to eliminate duplicates Z: 6 6.301 1.489 0.912 0.526 0.800 0.600 CB 1.206 Z: 8 3.017 1.340 0.346 0.387 0.571 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 5.782 1.741 0.084 0.490 0.857 0.714 CB 1.365 7 residues pruned to eliminate duplicates Z: 6 6.548 1.402 0.809 0.533 1.000 0.200 N 1.118 6 residues pruned to eliminate duplicates Z: 10 5.401 1.547 0.403 0.454 0.667 0.333 CB 1.304 10 residues pruned to eliminate duplicates Z: 7 4.020 1.596 0.257 0.435 0.833 0.167 CA 1.050 7 residues pruned to eliminate duplicates Z: 16 6.894 1.732 0.619 0.423 0.733 0.600 CB 0.938 13 residues pruned to eliminate duplicates Z: 6 3.129 1.352 0.333 0.478 1.000 0.400 CA 0.795 6 residues pruned to eliminate duplicates Z: 9 4.190 1.728 0.119 0.371 1.000 0.750 CB 0.879 9 residues pruned to eliminate duplicates Z: 18 5.884 1.663 0.338 0.287 0.882 0.471 CB 0.924 18 residues pruned to eliminate duplicates Z: 14 6.569 1.799 0.377 0.348 0.846 0.538 CB 1.025 14 residues pruned to eliminate duplicates Z: 24 8.803 1.695 0.298 0.300 0.957 0.348 CB 1.090 24 residues pruned to eliminate duplicates Z: 17 7.994 1.734 0.390 0.319 0.875 0.312 CB 1.157 17 residues pruned to eliminate duplicates Z: 15 7.734 1.782 0.386 0.368 1.000 0.357 CB 0.964 15 residues pruned to eliminate duplicates Z: 17 7.725 1.743 0.275 0.362 0.938 0.625 CB 1.076 17 residues pruned to eliminate duplicates Z: 14 7.347 1.795 0.236 0.355 0.923 0.692 CB 1.163 14 residues pruned to eliminate duplicates Z: 32 13.445 1.780 0.469 0.435 0.968 0.677 CB 1.021 32 residues pruned to eliminate duplicates Z: 33 11.020 1.765 0.310 0.415 0.906 0.438 CB 1.017 33 residues pruned to eliminate duplicates Z: 17 11.168 1.855 0.652 0.536 0.875 0.688 CB 1.006 27 residues pruned to eliminate duplicates Z: 18 12.801 1.815 0.623 0.506 0.882 0.765 CB 1.187 18 residues pruned to eliminate duplicates Z: 9 6.118 1.847 0.222 0.400 0.875 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 17 14.550 1.865 0.639 0.484 0.875 0.625 CB 1.383 17 residues pruned to eliminate duplicates Z: 16 11.606 1.885 0.576 0.530 0.867 0.600 CB 1.130 16 residues pruned to eliminate duplicates Z: 16 14.827 1.892 0.707 0.560 0.867 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 37 13.284 1.666 0.545 0.419 0.917 0.444 CB 1.020 37 residues pruned to eliminate duplicates Z: 18 14.427 1.785 0.733 0.501 0.882 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 20 15.789 1.791 0.723 0.576 0.947 0.737 CB 1.151 20 residues pruned to eliminate duplicates Z: 23 18.222 1.939 0.625 0.508 0.909 0.636 CB 1.345 23 residues pruned to eliminate duplicates Z: 25 13.701 1.925 0.322 0.390 0.917 0.458 CB 1.347 25 residues pruned to eliminate duplicates Z: 14 10.712 1.730 0.511 0.468 0.923 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 8.668 1.858 0.515 0.404 1.000 0.571 CB 0.910 15 residues pruned to eliminate duplicates Z: 28 14.302 1.818 0.376 0.398 0.963 0.556 CB 1.271 28 residues pruned to eliminate duplicates Z: 24 15.611 1.913 0.366 0.526 0.913 0.652 CB 1.329 24 residues pruned to eliminate duplicates Z: 12 9.764 1.848 0.358 0.437 1.000 0.545 CB 1.252 12 residues pruned to eliminate duplicates Z: 23 16.158 1.922 0.494 0.493 0.955 0.636 CB 1.265 23 residues pruned to eliminate duplicates Z: 26 15.178 1.865 0.642 0.382 0.880 0.520 CB 1.277 26 residues pruned to eliminate duplicates Z: 13 13.610 1.963 0.824 0.422 0.917 0.667 CB 1.298 13 residues pruned to eliminate duplicates Z: 27 15.819 1.914 0.438 0.474 0.885 0.615 CB 1.307 27 residues pruned to eliminate duplicates Z: 27 17.232 1.874 0.613 0.431 0.885 0.577 CB 1.358 27 residues pruned to eliminate duplicates Z: 23 16.868 1.928 0.529 0.502 0.909 0.636 CB 1.340 23 residues pruned to eliminate duplicates Z: 48 22.496 1.842 0.655 0.474 0.851 0.596 CB 1.298 48 residues pruned to eliminate duplicates Z: 23 13.247 1.925 0.385 0.347 0.909 0.545 CB 1.376 23 residues pruned to eliminate duplicates Z: 38 25.902 1.909 0.688 0.510 0.946 0.568 CB 1.384 38 residues pruned to eliminate duplicates Z: 27 13.677 1.851 0.476 0.405 0.846 0.462 CB 1.282 27 residues pruned to eliminate duplicates Z: 24 12.555 1.920 0.508 0.375 0.870 0.522 CB 1.189 24 residues pruned to eliminate duplicates Z: 38 22.992 1.907 0.585 0.490 0.946 0.622 CB 1.336 38 residues pruned to eliminate duplicates Z: 42 18.776 1.850 0.568 0.427 0.854 0.537 CB 1.277 42 residues pruned to eliminate duplicates Z: 55 30.894 1.924 0.630 0.573 0.926 0.648 CB 1.350 55 residues pruned to eliminate duplicates Z: 30 19.240 1.803 0.675 0.409 0.897 0.621 CB 1.450 30 residues pruned to eliminate duplicates Z: 40 27.305 1.895 0.566 0.589 0.949 0.692 CB 1.426 40 residues pruned to eliminate duplicates Z: 39 24.672 1.922 0.620 0.459 0.921 0.605 CB 1.455 39 residues pruned to eliminate duplicates Z: 37 24.964 1.908 0.578 0.470 0.944 0.556 CB 1.509 37 residues pruned to eliminate duplicates Z: 28 19.943 1.859 0.591 0.696 0.889 0.704 CB 1.220 28 residues pruned to eliminate duplicates Z: 16 19.449 1.944 0.782 0.568 0.933 0.600 CB 1.455 16 residues pruned to eliminate duplicates Z: 50 27.159 1.898 0.554 0.543 0.898 0.633 CB 1.405 50 residues pruned to eliminate duplicates Z: 28 26.708 1.938 0.662 0.702 0.963 0.815 CB 1.379 28 residues pruned to eliminate duplicates Z: 38 21.657 1.900 0.514 0.430 0.973 0.595 CB 1.367 38 residues pruned to eliminate duplicates Z: 55 25.503 1.885 0.496 0.528 0.963 0.574 CB 1.243 55 residues pruned to eliminate duplicates Z: 40 20.563 1.901 0.586 0.364 0.949 0.564 CB 1.333 40 residues pruned to eliminate duplicates Z: 56 28.804 1.899 0.557 0.539 0.945 0.564 CB 1.338 56 residues pruned to eliminate duplicates Z: 27 24.461 1.903 0.607 0.624 0.962 0.731 CB 1.451 27 residues pruned to eliminate duplicates Z: 24 24.399 1.926 0.739 0.687 0.957 0.696 CB 1.338 24 residues pruned to eliminate duplicates Z: 55 25.044 1.893 0.558 0.525 0.907 0.630 CB 1.243 55 residues pruned to eliminate duplicates Z: 56 29.351 1.902 0.630 0.523 0.927 0.600 CB 1.346 56 residues pruned to eliminate duplicates Z: 56 28.492 1.897 0.682 0.532 0.927 0.709 CB 1.259 56 residues pruned to eliminate duplicates Z: 56 30.532 1.918 0.642 0.556 0.964 0.655 CB 1.285 56 residues pruned to eliminate duplicates Z: 35 28.887 1.928 0.767 0.616 0.941 0.647 CB 1.384 35 residues pruned to eliminate duplicates Z: 37 26.000 1.896 0.576 0.601 0.972 0.667 CB 1.355 37 residues pruned to eliminate duplicates Z: 52 31.792 1.940 0.650 0.552 0.980 0.627 CB 1.348 52 residues pruned to eliminate duplicates Z: 34 27.001 1.912 0.677 0.630 0.939 0.727 CB 1.381 34 residues pruned to eliminate duplicates Z: 53 31.859 1.923 0.622 0.567 0.981 0.538 CB 1.352 53 residues pruned to eliminate duplicates Z: 34 23.749 1.834 0.676 0.626 0.939 0.667 CB 1.271 34 residues pruned to eliminate duplicates Z: 24 26.983 1.961 0.802 0.748 0.957 0.783 CB 1.334 24 residues pruned to eliminate duplicates Z: 24 26.448 1.927 0.760 0.742 0.957 0.783 CB 1.369 24 residues pruned to eliminate duplicates Z: 25 25.818 1.955 0.863 0.710 0.958 0.833 CB 1.248 25 residues pruned to eliminate duplicates Z: 55 25.926 1.894 0.513 0.478 0.926 0.519 CB 1.359 55 residues pruned to eliminate duplicates Z: 71 27.632 1.876 0.612 0.563 0.786 0.586 CB 1.308 76 residues pruned to eliminate duplicates Z: 22 30.282 1.925 0.740 0.902 1.000 0.905 CB 1.407 22 residues pruned to eliminate duplicates Z: 30 10.373 1.728 0.385 0.377 0.759 0.345 CB 1.210 30 residues pruned to eliminate duplicates Z: 87 30.646 1.818 0.551 0.475 0.919 0.535 CB 1.309 87 residues pruned to eliminate duplicates Z: 74 37.084 1.908 0.622 0.556 0.973 0.616 CB 1.366 74 residues pruned to eliminate duplicates Z: 22 14.493 1.884 0.286 0.624 1.000 0.619 CB 1.162 22 residues pruned to eliminate duplicates Z: 46 25.858 1.906 0.624 0.640 0.933 0.644 CB 1.171 46 residues pruned to eliminate duplicates Z: 22 13.985 1.912 0.262 0.562 0.952 0.571 CB 1.251 22 residues pruned to eliminate duplicates Z: 16 10.443 1.873 0.160 0.738 0.800 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 93 32.515 1.883 0.515 0.545 0.902 0.630 CB 1.260 90 residues pruned to eliminate duplicates Z: 11 15.357 1.849 0.399 0.913 1.000 1.000 CA 1.329 11 residues pruned to eliminate duplicates Z: 20 18.124 2.000 0.538 0.595 0.947 0.632 CB 1.303 20 residues pruned to eliminate duplicates Z: 45 23.107 1.866 0.634 0.597 0.886 0.591 CB 1.174 45 residues pruned to eliminate duplicates Z: 21 14.884 1.906 0.476 0.577 0.900 0.650 CB 1.221 21 residues pruned to eliminate duplicates Z: 89 34.220 1.911 0.577 0.541 0.920 0.557 CB 1.263 89 residues pruned to eliminate duplicates Z: 10 14.169 2.024 0.459 0.822 1.000 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 25 12.760 1.903 0.286 0.597 0.833 0.542 CB 1.164 25 residues pruned to eliminate duplicates Z: 54 29.077 1.879 0.563 0.603 0.943 0.679 CB 1.307 54 residues pruned to eliminate duplicates Z: 16 6.493 1.881 0.352 0.415 0.733 0.267 CB 0.983 16 residues pruned to eliminate duplicates Z: 28 13.830 1.828 0.509 0.443 0.852 0.481 CB 1.202 28 residues pruned to eliminate duplicates Z: 14 7.045 1.795 0.352 0.263 0.769 0.308 CB 1.372 14 residues pruned to eliminate duplicates Z: 20 17.233 1.988 0.364 0.614 1.000 0.632 CB 1.308 20 residues pruned to eliminate duplicates Z: 20 17.851 1.968 0.494 0.585 1.000 0.684 CB 1.284 20 residues pruned to eliminate duplicates Z: 49 26.360 1.897 0.580 0.599 0.875 0.625 CB 1.320 49 residues pruned to eliminate duplicates Z: 32 16.964 1.866 0.349 0.544 0.871 0.581 CB 1.332 32 residues pruned to eliminate duplicates Z: 27 11.991 1.840 0.591 0.356 0.808 0.308 CB 1.162 27 residues pruned to eliminate duplicates 6 1.732 1.287 0.635 0.382 0.800 0.400 N 0.522 ? Z: 8 7.489 1.750 0.357 0.649 0.857 0.571 N 1.210 8 residues pruned to eliminate duplicates Z: 84 22.304 1.830 0.517 0.371 0.819 0.434 CB 1.236 84 residues pruned to eliminate duplicates Z: 16 9.392 1.797 0.576 0.472 0.733 0.333 CB 1.202 16 residues pruned to eliminate duplicates Z: 22 11.271 1.801 0.593 0.381 0.857 0.381 CB 1.135 22 residues pruned to eliminate duplicates Z: 15 11.708 1.836 0.651 0.504 0.929 0.500 CB 1.107 15 residues pruned to eliminate duplicates Z: 7 9.973 1.586 1.174 0.651 0.833 0.333 N 1.231 8 residues pruned to eliminate duplicates Z: 6 4.782 1.615 0.638 0.272 0.800 0.600 CA 1.308 Z: 6 4.272 1.550 0.504 0.375 1.000 0.600 CA 0.936 6 residues pruned to eliminate duplicates Z: 8 9.006 1.828 0.430 0.546 1.000 0.857 CB 1.244 8 residues pruned to eliminate duplicates Z: 8 7.879 1.851 0.609 0.542 0.857 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 10 4.442 1.674 0.212 0.441 0.667 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 9.317 1.750 0.704 0.609 0.857 0.714 CB 1.242 11 residues pruned to eliminate duplicates Z: 7 4.461 1.549 0.417 0.268 0.833 0.333 N 1.297 Z: 8 5.849 1.537 0.606 0.470 0.714 0.429 CB 1.292 7 residues pruned to eliminate duplicates Z: 6 3.570 1.595 1.004 0.251 0.600 0.400 N 1.109 6 residues pruned to eliminate duplicates Z: 9 6.163 1.780 0.675 0.222 0.875 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 31 13.067 1.798 0.646 0.403 0.833 0.500 CB 1.071 31 residues pruned to eliminate duplicates Z: 23 10.266 1.853 0.459 0.394 0.818 0.545 CB 1.106 23 residues pruned to eliminate duplicates Z: 16 9.943 1.944 0.445 0.375 0.933 0.467 CB 1.119 16 residues pruned to eliminate duplicates Z: 13 6.500 1.744 0.585 0.261 0.750 0.167 CB 1.189 13 residues pruned to eliminate duplicates Z: 17 12.140 1.943 0.406 0.456 0.938 0.438 CB 1.240 17 residues pruned to eliminate duplicates Z: 10 8.839 1.812 0.571 0.401 0.889 0.556 CB 1.293 10 residues pruned to eliminate duplicates Z: 11 8.452 1.848 0.434 0.483 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 9.092 1.847 0.346 0.465 1.000 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 17 10.053 1.895 0.394 0.359 0.938 0.562 CB 1.182 17 residues pruned to eliminate duplicates Z: 11 7.244 1.813 0.420 0.412 0.800 0.300 CB 1.220 11 residues pruned to eliminate duplicates Z: 26 14.700 1.870 0.479 0.468 0.880 0.680 CB 1.247 26 residues pruned to eliminate duplicates Z: 14 9.002 1.736 0.389 0.525 0.846 0.692 CB 1.194 22 residues pruned to eliminate duplicates Z: 7 5.981 1.398 0.974 0.408 1.000 0.333 CB 0.974 Z: 8 6.942 1.644 0.798 0.528 0.857 0.286 CB 1.007 15 residues pruned to eliminate duplicates Z: 6 7.471 1.649 0.507 0.866 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 13 7.596 1.722 0.335 0.488 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 9 3.352 1.476 0.699 0.215 0.750 0.250 CB 0.881 7 residues pruned to eliminate duplicates Z: 6 2.626 1.521 0.544 0.392 0.800 0.600 CB 0.701 Z: 7 3.183 1.241 0.134 0.423 1.000 0.833 O 1.000 7 residues pruned to eliminate duplicates Z: 13 10.291 1.851 0.567 0.387 0.917 0.917 CB 1.261 20 residues pruned to eliminate duplicates Z: 6 2.427 1.585 0.468 0.258 0.600 0.200 CB 1.027 6 residues pruned to eliminate duplicates Z: 16 8.802 1.774 0.665 0.500 0.800 0.467 CB 0.962 16 residues pruned to eliminate duplicates Z: 19 16.743 1.795 0.656 0.633 1.000 0.667 CB 1.172 15 residues pruned to eliminate duplicates Z: 6 2.372 1.249 0.600 0.481 0.800 0.200 N 0.677 6 residues pruned to eliminate duplicates Z: 30 9.427 1.586 0.281 0.351 0.828 0.310 CB 1.223 24 residues pruned to eliminate duplicates Z: 6 7.727 1.775 0.281 0.620 1.000 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 14 9.337 1.816 0.198 0.431 0.923 0.615 CB 1.385 14 residues pruned to eliminate duplicates Z: 15 7.450 1.725 0.358 0.285 0.857 0.571 CB 1.264 15 residues pruned to eliminate duplicates Z: 14 10.335 1.822 0.311 0.387 1.000 0.385 CB 1.354 14 residues pruned to eliminate duplicates Z: 15 8.408 1.791 0.256 0.283 0.929 0.571 CB 1.373 15 residues pruned to eliminate duplicates Z: 16 6.254 1.637 0.187 0.335 0.867 0.467 CB 1.149 16 residues pruned to eliminate duplicates Z: 15 8.969 1.826 0.231 0.382 0.929 0.286 CB 1.303 15 residues pruned to eliminate duplicates Z: 12 9.041 1.915 0.367 0.311 0.909 0.364 CB 1.413 12 residues pruned to eliminate duplicates Z: 15 8.367 1.762 0.363 0.317 0.857 0.429 CB 1.329 15 residues pruned to eliminate duplicates Z: 15 6.364 1.813 0.328 0.229 0.786 0.357 CB 1.234 15 residues pruned to eliminate duplicates Z: 16 6.574 1.717 0.134 0.284 0.867 0.467 CB 1.282 16 residues pruned to eliminate duplicates Z: 19 6.520 1.649 0.310 0.466 0.833 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 6 5.161 1.468 0.587 0.482 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 9 4.693 1.787 0.297 0.372 0.875 0.125 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 3.643 1.846 0.272 0.211 0.833 0.167 CB 1.068 7 residues pruned to eliminate duplicates Z: 8 4.232 1.716 0.224 0.271 0.857 0.429 CB 1.152 8 residues pruned to eliminate duplicates Z: 7 2.401 1.742 0.188 0.267 0.833 0.167 CB 0.741 7 residues pruned to eliminate duplicates Z: 12 3.941 1.683 0.142 0.307 0.818 0.364 CB 0.936 12 residues pruned to eliminate duplicates Z: 17 10.285 1.693 0.498 0.500 0.875 0.812 CB 1.158 28 residues pruned to eliminate duplicates Z: 6 3.974 1.378 0.349 0.463 1.000 0.800 CA 0.993 Z: 6 3.902 1.664 0.491 0.368 0.800 0.600 CB 1.013 4 residues pruned to eliminate duplicates Z: 9 4.621 1.350 0.449 0.340 1.000 0.500 N 0.994 6 residues pruned to eliminate duplicates Z: 6 3.263 1.272 0.695 0.364 0.800 0.400 CA 0.979 6 residues pruned to eliminate duplicates Z: 23 14.685 1.783 0.548 0.491 0.955 0.545 CB 1.199 23 residues pruned to eliminate duplicates Z: 15 13.065 1.756 0.695 0.497 0.929 0.643 CB 1.268 15 residues pruned to eliminate duplicates Z: 22 10.102 1.698 0.317 0.491 0.905 0.667 CB 1.099 22 residues pruned to eliminate duplicates Z: 26 12.308 1.743 0.516 0.438 0.840 0.720 CB 1.183 26 residues pruned to eliminate duplicates Z: 6 3.634 1.204 0.482 0.387 1.000 0.800 N 1.027 Z: 8 4.710 1.211 0.512 0.459 1.000 0.429 CA 1.014 6 1.743 1.329 0.350 0.134 0.800 0.200 CB 0.856 ? Z: 6 2.876 1.689 -0.110 0.318 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 34 10.887 1.808 0.300 0.390 0.879 0.576 CB 1.031 34 residues pruned to eliminate duplicates Z: 27 8.573 1.783 0.277 0.383 0.808 0.500 CB 1.035 27 residues pruned to eliminate duplicates Z: 27 8.985 1.757 0.194 0.377 0.846 0.462 CB 1.131 27 residues pruned to eliminate duplicates Z: 26 10.826 1.771 0.439 0.408 0.880 0.640 CB 1.063 26 residues pruned to eliminate duplicates Z: 33 11.919 1.805 0.346 0.385 0.875 0.469 CB 1.119 41 residues pruned to eliminate duplicates Z: 6 4.407 1.420 0.870 0.271 1.000 0.800 CA 0.962 6 residues pruned to eliminate duplicates Z: 24 12.291 1.856 0.555 0.367 0.870 0.565 CB 1.178 24 residues pruned to eliminate duplicates Z: 24 13.199 1.778 0.563 0.444 0.957 0.609 CB 1.096 24 residues pruned to eliminate duplicates Z: 29 12.377 1.839 0.616 0.316 0.786 0.464 CB 1.228 29 residues pruned to eliminate duplicates Z: 30 12.652 1.740 0.573 0.346 0.828 0.414 CB 1.225 30 residues pruned to eliminate duplicates Z: 21 13.647 1.885 0.615 0.328 0.950 0.550 CB 1.275 21 residues pruned to eliminate duplicates Z: 17 13.124 1.896 0.453 0.463 1.000 0.688 CB 1.237 17 residues pruned to eliminate duplicates Z: 52 26.402 1.903 0.487 0.535 0.922 0.725 CB 1.371 52 residues pruned to eliminate duplicates Z: 22 13.702 1.821 0.651 0.417 0.905 0.667 CB 1.199 22 residues pruned to eliminate duplicates Z: 18 12.748 1.943 0.499 0.435 1.000 0.647 CB 1.135 18 residues pruned to eliminate duplicates Z: 19 14.056 1.947 0.504 0.395 1.000 0.722 CB 1.264 19 residues pruned to eliminate duplicates Z: 21 17.071 1.888 0.527 0.536 0.950 0.850 CB 1.345 21 residues pruned to eliminate duplicates Z: 29 15.643 1.904 0.512 0.421 0.893 0.679 CB 1.249 37 residues pruned to eliminate duplicates Z: 6 3.436 1.682 0.522 0.318 0.800 0.800 CB 0.918 Z: 6 5.148 1.585 1.197 0.264 0.800 0.800 O 1.082 12 residues pruned to eliminate duplicates Z: 46 21.860 1.909 0.565 0.439 0.867 0.622 CB 1.340 46 residues pruned to eliminate duplicates Z: 52 30.172 1.947 0.601 0.558 0.922 0.725 CB 1.390 52 residues pruned to eliminate duplicates Z: 44 26.959 1.959 0.512 0.537 0.953 0.767 CB 1.404 44 residues pruned to eliminate duplicates Z: 47 28.629 1.951 0.449 0.572 0.978 0.739 CB 1.425 47 residues pruned to eliminate duplicates Z: 46 22.948 1.896 0.473 0.401 0.956 0.667 CB 1.424 46 residues pruned to eliminate duplicates Z: 60 34.636 1.922 0.608 0.581 0.983 0.746 CB 1.373 60 residues pruned to eliminate duplicates Z: 55 28.524 1.904 0.511 0.571 0.926 0.704 CB 1.361 55 residues pruned to eliminate duplicates Z: 51 30.919 1.939 0.523 0.614 0.980 0.720 CB 1.357 51 residues pruned to eliminate duplicates Z: 33 19.898 1.908 0.567 0.420 0.938 0.656 CB 1.364 33 residues pruned to eliminate duplicates Z: 45 23.292 1.884 0.564 0.472 0.886 0.614 CB 1.383 45 residues pruned to eliminate duplicates Z: 37 16.849 1.877 0.328 0.438 0.944 0.667 CB 1.272 37 residues pruned to eliminate duplicates Z: 28 22.300 1.918 0.351 0.768 0.926 0.778 CB 1.409 28 residues pruned to eliminate duplicates Z: 54 22.675 1.852 0.527 0.427 0.887 0.547 CB 1.339 54 residues pruned to eliminate duplicates Z: 62 30.692 1.930 0.572 0.566 0.902 0.689 CB 1.347 62 residues pruned to eliminate duplicates Z: 29 25.902 1.936 0.396 0.728 0.964 0.821 CB 1.529 29 residues pruned to eliminate duplicates Z: 55 30.614 1.935 0.602 0.553 0.907 0.722 CB 1.406 55 residues pruned to eliminate duplicates Z: 101 32.911 1.879 0.544 0.513 0.900 0.700 CB 1.244 104 residues pruned to eliminate duplicates Z: 23 30.789 1.912 0.772 0.886 0.955 0.818 CB 1.465 23 residues pruned to eliminate duplicates Z: 54 29.730 1.934 0.579 0.588 0.925 0.698 CB 1.330 54 residues pruned to eliminate duplicates Z: 52 30.905 1.965 0.566 0.589 0.922 0.686 CB 1.402 52 residues pruned to eliminate duplicates Z: 30 29.921 1.974 0.574 0.791 0.931 0.862 CB 1.488 30 residues pruned to eliminate duplicates Z: 53 32.262 1.965 0.582 0.636 0.923 0.750 CB 1.373 53 residues pruned to eliminate duplicates Z: 52 30.196 1.940 0.606 0.613 0.922 0.725 CB 1.324 52 residues pruned to eliminate duplicates Z: 47 30.314 1.918 0.575 0.603 0.957 0.739 CB 1.402 47 residues pruned to eliminate duplicates Z: 38 25.750 1.881 0.630 0.565 0.892 0.676 CB 1.453 38 residues pruned to eliminate duplicates Z: 52 33.174 1.942 0.669 0.602 0.922 0.725 CB 1.411 52 residues pruned to eliminate duplicates Z: 34 25.369 1.924 0.593 0.648 0.848 0.788 CB 1.479 34 residues pruned to eliminate duplicates Z: 54 30.211 1.943 0.616 0.601 0.887 0.736 CB 1.353 54 residues pruned to eliminate duplicates Z: 54 31.685 1.945 0.560 0.599 0.943 0.717 CB 1.383 54 residues pruned to eliminate duplicates Z: 54 32.891 1.940 0.666 0.597 0.887 0.660 CB 1.436 54 residues pruned to eliminate duplicates Z: 53 32.828 1.946 0.616 0.605 0.962 0.750 CB 1.363 53 residues pruned to eliminate duplicates Z: 33 32.896 1.956 0.727 0.745 0.938 0.812 CB 1.474 33 residues pruned to eliminate duplicates Z: 74 32.694 1.913 0.605 0.545 0.877 0.658 CB 1.361 74 residues pruned to eliminate duplicates Z: 32 30.456 1.930 0.793 0.764 0.903 0.710 CB 1.384 32 residues pruned to eliminate duplicates Z: 10 3.797 1.577 0.110 0.459 0.778 0.556 CB 0.969 Z: 24 29.457 1.919 0.644 0.852 1.000 0.870 CB 1.440 34 residues pruned to eliminate duplicates Z: 24 12.512 1.842 0.436 0.477 0.826 0.478 CB 1.222 24 residues pruned to eliminate duplicates Z: 27 15.550 1.922 0.283 0.471 0.923 0.500 CB 1.379 27 residues pruned to eliminate duplicates Z: 19 10.683 1.821 0.356 0.531 0.722 0.556 CB 1.370 19 residues pruned to eliminate duplicates Z: 28 13.804 1.772 0.499 0.508 0.852 0.407 CB 1.165 28 residues pruned to eliminate duplicates Z: 26 16.583 1.942 0.433 0.536 0.920 0.560 CB 1.251 26 residues pruned to eliminate duplicates Z: 21 16.974 1.981 0.419 0.476 0.900 0.500 CB 1.538 21 residues pruned to eliminate duplicates Z: 25 17.110 1.932 0.436 0.509 0.917 0.583 CB 1.361 25 residues pruned to eliminate duplicates Z: 23 14.368 1.936 0.275 0.516 0.818 0.545 CB 1.492 23 residues pruned to eliminate duplicates Z: 21 20.172 2.008 0.388 0.534 1.000 0.550 CB 1.565 21 residues pruned to eliminate duplicates Z: 23 17.741 1.933 0.416 0.543 0.955 0.545 CB 1.388 23 residues pruned to eliminate duplicates Z: 21 18.772 2.027 0.364 0.523 1.000 0.650 CB 1.484 21 residues pruned to eliminate duplicates Z: 26 13.759 1.854 0.352 0.483 0.880 0.640 CB 1.270 26 residues pruned to eliminate duplicates Z: 24 17.941 1.983 0.507 0.539 0.957 0.609 CB 1.259 24 residues pruned to eliminate duplicates Z: 21 17.282 1.873 0.493 0.611 0.950 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 23 13.929 1.969 0.428 0.486 0.864 0.636 CB 1.241 23 residues pruned to eliminate duplicates Z: 23 14.827 1.970 0.288 0.489 0.955 0.545 CB 1.320 23 residues pruned to eliminate duplicates Z: 23 9.757 1.782 0.562 0.337 0.818 0.318 CB 1.091 23 residues pruned to eliminate duplicates Z: 21 15.499 2.015 0.381 0.541 0.850 0.550 CB 1.408 21 residues pruned to eliminate duplicates Z: 26 7.394 1.708 0.375 0.305 0.840 0.280 CB 0.932 26 residues pruned to eliminate duplicates Z: 21 12.170 1.785 0.658 0.439 0.900 0.550 CB 1.088 16 residues pruned to eliminate duplicates Z: 6 4.392 1.398 0.500 0.474 0.800 0.200 CB 1.202 6 residues pruned to eliminate duplicates Z: 31 20.061 1.947 0.436 0.514 0.967 0.567 CB 1.336 31 residues pruned to eliminate duplicates Z: 31 18.532 1.933 0.382 0.495 0.933 0.567 CB 1.365 31 residues pruned to eliminate duplicates Z: 24 17.101 1.961 0.520 0.425 0.913 0.435 CB 1.417 24 residues pruned to eliminate duplicates Z: 11 6.134 1.837 0.190 0.380 0.800 0.300 CB 1.260 6 1.969 1.380 0.327 0.405 0.800 0.600 N 0.664 ? Z: 6 3.323 1.465 0.627 0.237 1.000 0.200 CA 0.846 Z: 6 3.459 1.368 0.481 0.367 0.800 0.600 CA 1.100 6 residues pruned to eliminate duplicates Z: 25 14.344 1.864 0.566 0.429 1.000 0.667 CB 1.079 25 residues pruned to eliminate duplicates Z: 33 14.111 1.776 0.586 0.417 0.906 0.562 CB 1.066 33 residues pruned to eliminate duplicates Z: 38 12.600 1.759 0.442 0.357 0.865 0.514 CB 1.102 38 residues pruned to eliminate duplicates Z: 23 6.787 1.652 0.279 0.245 0.864 0.500 CB 1.064 23 residues pruned to eliminate duplicates Z: 15 7.241 1.770 0.326 0.270 0.786 0.500 CB 1.364 15 residues pruned to eliminate duplicates Z: 21 7.985 1.647 0.371 0.314 0.950 0.700 CB 1.023 21 residues pruned to eliminate duplicates Z: 13 7.321 1.683 0.263 0.314 0.917 0.417 CB 1.331 13 residues pruned to eliminate duplicates Z: 28 12.691 1.718 0.529 0.383 0.963 0.630 CB 1.094 28 residues pruned to eliminate duplicates Z: 32 16.426 1.800 0.559 0.468 0.968 0.613 CB 1.122 32 residues pruned to eliminate duplicates Z: 19 10.977 1.908 0.329 0.481 0.944 0.500 CB 1.101 19 residues pruned to eliminate duplicates Z: 14 10.676 1.958 0.398 0.495 1.000 0.846 CB 1.087 14 residues pruned to eliminate duplicates Z: 15 10.634 1.905 0.422 0.481 0.929 0.786 CB 1.152 15 residues pruned to eliminate duplicates Z: 15 13.465 1.938 0.545 0.506 1.000 0.786 CB 1.195 15 residues pruned to eliminate duplicates Z: 15 10.547 1.889 0.357 0.506 1.000 0.643 CB 1.093 15 residues pruned to eliminate duplicates Z: 15 9.727 1.866 0.389 0.430 0.929 0.786 CB 1.161 15 residues pruned to eliminate duplicates Z: 15 12.163 1.874 0.556 0.491 0.929 0.786 CB 1.211 15 residues pruned to eliminate duplicates Z: 16 10.553 1.895 0.507 0.472 0.867 0.800 CB 1.132 16 residues pruned to eliminate duplicates Z: 15 9.743 1.812 0.390 0.418 0.857 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 14 11.666 1.966 0.505 0.490 1.000 0.692 CB 1.105 14 residues pruned to eliminate duplicates Z: 20 16.055 1.904 0.485 0.625 1.000 0.842 CB 1.157 20 residues pruned to eliminate duplicates Z: 15 13.608 1.937 0.788 0.541 1.000 0.786 CB 1.008 15 residues pruned to eliminate duplicates Z: 31 27.820 1.886 0.641 0.789 1.000 0.833 CB 1.274 31 residues pruned to eliminate duplicates Z: 22 20.017 1.885 0.693 0.630 1.000 0.714 CB 1.211 22 residues pruned to eliminate duplicates Z: 23 18.736 1.804 0.833 0.641 0.955 0.773 CB 1.109 23 residues pruned to eliminate duplicates Z: 23 20.672 1.883 0.707 0.621 1.000 0.727 CB 1.224 23 residues pruned to eliminate duplicates Z: 29 27.365 1.857 0.792 0.668 0.964 0.786 CB 1.380 29 residues pruned to eliminate duplicates Z: 25 21.580 1.828 0.628 0.756 0.917 0.708 CB 1.285 25 residues pruned to eliminate duplicates Z: 18 25.859 1.869 0.832 0.831 1.000 0.824 CB 1.377 18 residues pruned to eliminate duplicates Z: 30 26.782 1.872 0.872 0.726 0.966 0.793 CB 1.198 30 residues pruned to eliminate duplicates Z: 34 27.008 1.886 0.651 0.731 0.939 0.818 CB 1.306 34 residues pruned to eliminate duplicates Z: 30 25.176 1.920 0.628 0.768 0.931 0.828 CB 1.267 30 residues pruned to eliminate duplicates Z: 20 22.367 1.801 0.759 0.768 1.000 0.737 CB 1.278 20 residues pruned to eliminate duplicates Z: 30 24.943 1.885 0.642 0.684 0.966 0.724 CB 1.309 30 residues pruned to eliminate duplicates Z: 9 13.480 1.825 0.675 0.801 1.000 0.625 N 1.199 9 residues pruned to eliminate duplicates Z: 25 21.278 1.808 0.775 0.723 0.833 0.583 CB 1.328 25 residues pruned to eliminate duplicates Z: 32 30.009 1.889 0.796 0.747 0.968 0.806 CB 1.317 32 residues pruned to eliminate duplicates Z: 25 21.374 1.821 0.592 0.756 0.875 0.708 CB 1.369 25 residues pruned to eliminate duplicates Z: 21 24.950 1.876 0.704 0.862 0.950 0.900 CB 1.349 21 residues pruned to eliminate duplicates Z: 28 24.153 1.821 0.672 0.780 0.926 0.704 CB 1.288 28 residues pruned to eliminate duplicates Z: 18 29.197 1.884 0.859 0.801 1.000 0.765 N 1.554 17 residues pruned to eliminate duplicates Z: 8 3.421 1.267 0.156 0.542 1.000 0.429 CB 0.847 8 residues pruned to eliminate duplicates Z: 27 18.162 1.795 0.586 0.719 0.808 0.577 CB 1.271 27 residues pruned to eliminate duplicates Z: 16 4.542 1.485 0.316 0.272 0.733 0.333 CB 1.060 5 residues pruned to eliminate duplicates Z: 8 8.223 1.693 0.384 0.763 0.857 0.857 CA 1.226 8 residues pruned to eliminate duplicates Z: 44 24.820 1.816 0.648 0.656 0.907 0.674 CB 1.206 44 residues pruned to eliminate duplicates Z: 11 9.279 1.753 0.114 0.758 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 33 27.823 1.829 0.707 0.773 0.969 0.719 CB 1.277 44 residues pruned to eliminate duplicates Z: 12 11.052 1.646 0.177 0.890 1.000 0.818 CA 1.237 12 residues pruned to eliminate duplicates Z: 11 7.772 1.678 0.124 0.764 0.900 0.700 CB 1.145 11 residues pruned to eliminate duplicates Z: 11 8.282 1.736 0.003 0.883 1.000 1.000 CB 1.087 11 residues pruned to eliminate duplicates Z: 10 8.408 1.851 0.177 0.754 1.000 0.667 CB 1.026 10 residues pruned to eliminate duplicates Z: 7 2.739 1.532 1.038 0.161 0.833 0.667 CB 0.650 Z: 7 4.096 1.411 0.391 0.416 0.833 0.167 CA 1.116 7 residues pruned to eliminate duplicates Z: 7 3.945 1.589 0.704 0.528 0.667 0.333 CB 0.868 7 residues pruned to eliminate duplicates Z: 8 3.582 1.840 0.414 0.212 0.714 0.286 CB 1.023 8 residues pruned to eliminate duplicates Z: 17 9.940 1.774 0.570 0.376 0.875 0.562 CB 1.164 15 residues pruned to eliminate duplicates Z: 7 2.645 1.410 0.489 0.261 0.667 0.333 N 1.014 7 residues pruned to eliminate duplicates Z: 24 12.892 1.737 0.701 0.325 0.913 0.391 CB 1.208 24 residues pruned to eliminate duplicates Z: 20 9.356 1.752 0.696 0.329 0.842 0.421 CB 1.035 20 residues pruned to eliminate duplicates Z: 20 13.227 1.760 0.705 0.398 1.000 0.474 CB 1.127 22 residues pruned to eliminate duplicates Z: 6 3.713 1.496 0.492 0.447 0.800 0.600 O 0.982 6 residues pruned to eliminate duplicates Z: 14 9.276 1.713 0.773 0.422 0.923 0.538 CB 0.995 14 residues pruned to eliminate duplicates Z: 20 10.947 1.760 0.630 0.333 0.895 0.474 CB 1.175 20 residues pruned to eliminate duplicates Z: 22 12.340 1.745 0.754 0.417 0.857 0.429 CB 1.120 22 residues pruned to eliminate duplicates Z: 18 11.113 1.757 0.716 0.362 0.824 0.529 CB 1.259 18 residues pruned to eliminate duplicates Z: 19 9.846 1.772 0.661 0.295 0.778 0.500 CB 1.276 19 residues pruned to eliminate duplicates Z: 11 10.986 1.791 0.612 0.457 1.000 0.600 CB 1.257 11 residues pruned to eliminate duplicates Z: 20 11.085 1.783 0.771 0.315 0.842 0.474 CB 1.174 20 residues pruned to eliminate duplicates Z: 20 9.619 1.744 0.433 0.358 0.895 0.474 CB 1.151 20 residues pruned to eliminate duplicates Z: 20 11.582 1.760 0.755 0.434 0.842 0.474 CB 1.094 20 residues pruned to eliminate duplicates Z: 8 2.045 1.604 0.044 0.236 0.714 0.571 CB 0.878 8 residues pruned to eliminate duplicates Z: 14 5.616 1.591 0.232 0.302 0.769 0.462 CB 1.288 12 residues pruned to eliminate duplicates 739 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 17 D: 6 E: 9 F: 10 G: 9 H: 10 I: 6 J: 6 K: 23 L: 21 M: 6 N: 119 O: 123 P: 13 Q: 14 R: 29 S: 9 T: 23 U: 44 V: 111 W: 63 X: 7 Y: 19 Z: 13 Z: 6 CC for partial structure against native data = 34.89 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.681, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.683, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3183 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 814 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 9.563 1.827 0.434 0.330 1.000 0.600 CB 1.135 B: 20 26.422 1.910 0.536 0.892 0.947 0.737 CB 1.567 C: 18 12.644 1.851 0.257 0.448 0.941 0.647 CB 1.478 D: 16 16.771 1.838 0.753 0.833 0.867 0.533 CB 1.163 E: 21 25.827 1.956 0.452 0.913 1.000 0.900 CB 1.440 F: 10 7.657 1.804 0.604 0.558 0.778 0.444 CB 1.072 G: 12 14.615 1.936 0.300 0.897 1.000 0.909 CB 1.254 H: 10 14.971 1.973 0.584 0.631 0.889 0.778 CB 1.589 I: 8 4.541 1.841 -0.027 0.387 0.857 0.286 CB 1.259 J: 14 20.973 2.004 0.344 0.916 1.000 0.923 CB 1.526 14 residues pruned to eliminate duplicates K: 22 24.621 1.891 0.531 0.894 0.905 0.762 CB 1.471 22 residues pruned to eliminate duplicates L: 20 26.229 1.947 0.680 0.917 0.947 0.737 CB 1.370 20 residues pruned to eliminate duplicates M: 11 17.750 1.809 0.718 0.895 1.000 0.900 CB 1.296 12 residues pruned to eliminate duplicates N: 6 10.860 2.053 0.632 0.755 0.800 0.800 CB 1.443 6 residues pruned to eliminate duplicates O: 13 6.409 1.677 0.551 0.358 0.833 0.417 CB 0.995 P: 23 29.261 1.837 0.590 0.929 1.000 0.682 CB 1.495 20 residues pruned to eliminate duplicates Q: 20 25.820 1.922 0.566 0.905 1.000 0.737 CB 1.401 20 residues pruned to eliminate duplicates R: 21 24.880 1.887 0.747 0.920 1.000 0.800 CB 1.188 16 residues pruned to eliminate duplicates S: 9 4.443 1.686 0.739 0.471 0.625 0.625 CB 0.883 T: 22 26.361 1.876 0.573 0.893 1.000 0.905 CB 1.399 22 residues pruned to eliminate duplicates U: 16 13.244 1.855 0.488 0.588 1.000 0.800 CB 1.138 V: 8 2.376 1.774 -0.024 0.327 0.857 0.571 CB 0.731 W: 21 7.011 1.708 0.421 0.244 0.750 0.350 CB 1.157 21 residues pruned to eliminate duplicates X: 18 22.554 1.897 0.829 0.843 0.882 0.529 CB 1.331 18 residues pruned to eliminate duplicates Y: 25 13.916 1.792 0.541 0.445 0.833 0.542 CB 1.307 Z: 17 9.014 1.820 0.473 0.359 0.812 0.438 CB 1.205 Z: 21 7.976 1.706 0.620 0.439 0.750 0.500 CB 0.916 Z: 11 12.890 1.745 0.579 0.826 1.000 0.700 CB 1.115 Z: 21 20.977 1.914 0.231 0.920 1.000 0.900 CB 1.402 21 residues pruned to eliminate duplicates Z: 8 5.436 1.745 0.299 0.409 0.857 0.429 CB 1.164 Z: 21 21.727 1.874 0.568 0.896 0.950 0.700 CB 1.247 Z: 15 10.470 1.827 0.494 0.628 0.929 0.786 CB 0.978 6 residues pruned to eliminate duplicates Z: 24 15.333 1.898 0.660 0.361 0.826 0.522 CB 1.427 18 residues pruned to eliminate duplicates Z: 17 25.204 1.928 0.922 0.899 0.875 0.688 CB 1.390 16 residues pruned to eliminate duplicates Z: 19 13.740 1.880 0.511 0.552 0.889 0.722 CB 1.219 12 residues pruned to eliminate duplicates Z: 16 8.657 1.490 0.711 0.496 0.867 0.733 CB 1.016 Z: 15 24.223 2.012 0.437 0.919 1.000 0.929 CB 1.578 15 residues pruned to eliminate duplicates Z: 7 6.279 1.693 0.312 0.842 0.833 0.667 CB 1.032 Z: 26 12.300 1.762 0.588 0.394 0.800 0.520 CB 1.229 26 residues pruned to eliminate duplicates Z: 21 26.310 1.937 0.462 0.927 1.000 0.750 CB 1.456 21 residues pruned to eliminate duplicates Z: 30 12.706 1.873 0.189 0.519 0.931 0.414 CB 1.117 11 residues pruned to eliminate duplicates Z: 15 20.642 1.914 0.364 0.882 1.000 0.714 CB 1.530 15 residues pruned to eliminate duplicates Z: 9 2.633 1.412 0.209 0.328 0.625 0.250 N 1.054 Z: 26 13.263 1.885 0.489 0.471 0.840 0.600 CB 1.159 Z: 19 23.014 1.862 0.616 0.883 0.944 0.667 CB 1.380 19 residues pruned to eliminate duplicates Z: 14 7.715 1.798 0.281 0.322 0.846 0.692 CB 1.335 Z: 13 7.976 1.811 0.483 0.381 0.833 0.500 CB 1.168 17 residues pruned to eliminate duplicates Z: 18 10.159 1.851 0.551 0.387 0.765 0.471 CB 1.265 18 residues pruned to eliminate duplicates Z: 25 13.698 1.796 0.569 0.382 0.917 0.625 CB 1.226 16 residues pruned to eliminate duplicates Z: 23 15.439 1.928 0.427 0.626 0.864 0.591 CB 1.230 30 residues pruned to eliminate duplicates Z: 7 8.993 1.877 0.595 0.646 0.833 0.833 CB 1.284 Z: 10 9.835 1.705 0.994 0.385 0.778 0.556 N 1.401 Z: 7 4.093 1.638 0.326 0.442 0.833 0.667 CB 0.980 6 residues pruned to eliminate duplicates Z: 22 25.021 1.896 0.593 0.906 0.905 0.762 CB 1.421 21 residues pruned to eliminate duplicates Z: 20 28.156 1.882 0.627 0.938 1.000 0.895 CB 1.467 20 residues pruned to eliminate duplicates Z: 19 19.331 1.820 0.445 0.905 1.000 0.778 CB 1.233 19 residues pruned to eliminate duplicates Z: 20 22.670 1.862 0.549 0.856 1.000 0.684 CB 1.330 20 residues pruned to eliminate duplicates Z: 8 4.887 1.660 0.484 0.678 0.857 0.571 CB 0.743 6 residues pruned to eliminate duplicates Z: 6 3.994 1.641 0.743 0.394 0.600 0.400 CB 1.164 Z: 6 2.999 1.684 0.660 0.458 0.800 0.600 CB 0.626 Z: 10 14.162 1.861 1.057 0.581 1.000 0.556 CB 1.141 11 residues pruned to eliminate duplicates Z: 22 25.982 1.898 0.454 0.915 1.000 0.857 CB 1.453 22 residues pruned to eliminate duplicates Z: 28 14.749 1.896 0.456 0.464 0.926 0.593 CB 1.152 22 residues pruned to eliminate duplicates Z: 30 9.810 1.666 0.386 0.403 0.828 0.586 CB 1.056 19 residues pruned to eliminate duplicates Z: 14 26.494 2.043 0.602 0.917 1.000 0.923 CB 1.586 14 residues pruned to eliminate duplicates Z: 43 22.154 1.840 0.583 0.474 0.929 0.643 CB 1.298 37 residues pruned to eliminate duplicates Z: 21 19.808 1.727 0.694 0.905 1.000 0.800 CB 1.078 21 residues pruned to eliminate duplicates Z: 20 8.647 1.783 0.209 0.517 0.895 0.632 CB 1.011 17 residues pruned to eliminate duplicates Z: 12 12.289 1.792 0.462 0.650 0.818 0.636 CB 1.503 Z: 24 17.749 1.934 0.640 0.431 0.913 0.565 CB 1.373 23 residues pruned to eliminate duplicates Z: 18 25.102 1.898 1.022 0.877 0.941 0.647 CB 1.224 18 residues pruned to eliminate duplicates Z: 10 14.666 1.775 0.582 0.841 1.000 0.667 N 1.299 10 residues pruned to eliminate duplicates Z: 31 14.304 1.742 0.471 0.520 0.900 0.567 CB 1.110 22 residues pruned to eliminate duplicates Z: 12 6.393 1.709 0.344 0.475 0.818 0.636 CB 1.052 12 residues pruned to eliminate duplicates Z: 24 10.966 1.780 0.390 0.515 0.826 0.652 CB 1.102 7 residues pruned to eliminate duplicates Z: 10 9.256 1.862 0.428 0.584 0.889 0.889 CB 1.204 10 residues pruned to eliminate duplicates Z: 14 3.702 1.530 0.132 0.366 0.846 0.538 CB 0.809 Z: 11 9.758 1.774 0.695 0.592 0.900 0.600 CB 1.044 8 residues pruned to eliminate duplicates Z: 9 17.494 2.062 0.609 0.899 1.000 1.000 CB 1.333 9 residues pruned to eliminate duplicates Z: 19 16.736 1.778 0.646 0.893 1.000 0.778 CB 0.968 19 residues pruned to eliminate duplicates Z: 11 9.466 1.759 0.584 0.575 1.000 0.700 CB 1.000 Z: 21 7.723 1.732 0.357 0.325 0.800 0.500 CB 1.113 14 residues pruned to eliminate duplicates Z: 18 11.599 1.855 0.496 0.476 0.882 0.588 CB 1.177 18 residues pruned to eliminate duplicates Z: 7 3.710 1.739 0.211 0.545 0.833 0.833 CB 0.826 7 residues pruned to eliminate duplicates Z: 11 10.277 1.788 0.167 0.863 0.900 0.800 CB 1.270 Z: 16 8.214 1.946 0.297 0.306 0.867 0.400 CB 1.202 Z: 20 15.432 1.847 0.403 0.887 0.947 0.842 CB 1.040 20 residues pruned to eliminate duplicates Z: 10 10.821 1.910 0.583 0.846 1.000 0.889 CB 0.886 10 residues pruned to eliminate duplicates Z: 21 27.880 1.943 0.462 0.932 1.000 0.900 CB 1.534 21 residues pruned to eliminate duplicates Z: 14 8.098 1.720 0.335 0.390 0.923 0.385 CB 1.191 Z: 6 7.091 1.899 0.265 0.711 0.800 0.600 CB 1.362 Z: 7 4.759 1.854 0.492 0.224 0.833 0.500 N 1.164 Z: 15 8.109 1.733 0.347 0.436 0.857 0.571 CB 1.157 Z: 6 4.065 1.600 0.362 0.430 0.800 0.400 O 1.121 6 residues pruned to eliminate duplicates Z: 11 16.913 2.019 0.499 0.883 1.000 0.800 CB 1.278 11 residues pruned to eliminate duplicates Z: 21 7.825 1.754 0.266 0.377 0.850 0.550 CB 1.057 21 residues pruned to eliminate duplicates Z: 8 6.022 1.751 0.505 0.339 1.000 0.714 CB 1.029 7 residues pruned to eliminate duplicates Z: 11 10.746 2.015 -0.005 0.866 1.000 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 33 16.750 1.856 0.534 0.399 0.875 0.594 CB 1.321 31 residues pruned to eliminate duplicates Z: 10 3.979 1.627 0.302 0.330 0.667 0.444 N 1.131 Z: 20 20.763 1.913 0.310 0.896 0.947 0.895 CB 1.438 20 residues pruned to eliminate duplicates Z: 24 25.546 1.808 0.767 0.890 0.913 0.870 CB 1.313 22 residues pruned to eliminate duplicates Z: 23 27.478 1.880 0.558 0.900 1.000 0.818 CB 1.429 23 residues pruned to eliminate duplicates Z: 13 13.907 1.983 0.435 0.693 0.917 0.667 CB 1.290 16 residues pruned to eliminate duplicates Z: 22 10.949 1.795 0.377 0.394 0.952 0.524 CB 1.136 22 residues pruned to eliminate duplicates Z: 7 5.997 1.743 0.123 0.621 0.833 0.667 CB 1.339 Z: 7 4.043 1.736 0.828 0.374 0.500 0.333 CB 1.190 Z: 7 8.212 1.876 0.170 0.817 1.000 0.500 CB 1.159 8 residues pruned to eliminate duplicates Z: 9 14.069 1.783 0.769 0.645 1.000 0.625 CB 1.376 9 residues pruned to eliminate duplicates Z: 27 10.546 1.708 0.424 0.491 0.769 0.577 CB 1.116 29 residues pruned to eliminate duplicates Z: 24 12.386 1.772 0.679 0.438 0.913 0.565 CB 1.013 24 residues pruned to eliminate duplicates Z: 6 2.047 1.423 0.129 0.777 0.800 0.600 CB 0.558 Z: 12 14.335 1.687 0.440 0.907 1.000 0.818 CB 1.264 Z: 13 17.767 1.967 0.415 0.895 1.000 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 7 2.913 1.492 0.322 0.379 0.833 0.333 CB 0.823 7 residues pruned to eliminate duplicates Z: 23 9.603 1.730 0.374 0.283 0.909 0.500 CB 1.209 19 residues pruned to eliminate duplicates Z: 12 12.397 1.986 0.439 0.444 0.909 0.818 CB 1.525 12 residues pruned to eliminate duplicates Z: 23 11.376 1.704 0.632 0.429 0.909 0.545 CB 1.032 23 residues pruned to eliminate duplicates Z: 49 21.715 1.876 0.555 0.425 0.875 0.562 CB 1.328 49 residues pruned to eliminate duplicates Z: 18 10.097 1.827 0.364 0.548 1.000 0.647 CB 0.938 18 residues pruned to eliminate duplicates Z: 8 9.505 1.925 0.330 0.699 1.000 0.857 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 7.507 1.703 0.432 0.694 0.833 0.667 CB 1.263 Z: 21 28.959 1.972 0.572 0.924 1.000 0.800 CB 1.468 21 residues pruned to eliminate duplicates Z: 11 11.879 1.880 0.772 0.549 0.900 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 20 27.484 1.912 0.773 0.917 1.000 0.474 CB 1.313 20 residues pruned to eliminate duplicates Z: 21 24.453 1.942 0.271 0.920 1.000 0.800 CB 1.560 21 residues pruned to eliminate duplicates Z: 21 26.679 1.931 0.460 0.908 1.000 0.800 CB 1.503 21 residues pruned to eliminate duplicates Z: 25 12.228 1.788 0.372 0.360 0.917 0.708 CB 1.290 25 residues pruned to eliminate duplicates Z: 10 6.974 1.671 0.046 0.561 1.000 0.667 CB 1.253 10 residues pruned to eliminate duplicates Z: 17 11.759 1.893 0.675 0.500 0.750 0.375 CB 1.236 13 residues pruned to eliminate duplicates Z: 6 2.483 1.626 0.360 0.489 0.600 0.400 CB 0.845 Z: 33 18.189 1.914 0.526 0.476 0.844 0.656 CB 1.337 24 residues pruned to eliminate duplicates Z: 17 31.394 2.027 0.709 0.939 1.000 0.875 CB 1.575 17 residues pruned to eliminate duplicates Z: 7 11.033 1.874 0.664 0.617 1.000 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 23 27.693 1.859 0.506 0.880 1.000 0.818 CB 1.529 23 residues pruned to eliminate duplicates Z: 10 4.651 1.560 0.232 0.457 0.778 0.444 CB 1.084 Z: 12 19.038 1.902 0.508 0.912 1.000 0.909 CB 1.417 12 residues pruned to eliminate duplicates Z: 23 10.859 1.752 0.478 0.396 0.864 0.455 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 5.266 1.622 0.591 0.620 0.750 0.625 CB 0.859 Z: 17 7.693 1.531 0.401 0.386 0.875 0.562 CB 1.156 17 residues pruned to eliminate duplicates Z: 8 8.427 1.995 0.426 0.607 0.857 0.286 CB 1.180 8 residues pruned to eliminate duplicates Z: 12 12.421 1.821 0.805 0.479 0.909 0.636 CB 1.280 11 residues pruned to eliminate duplicates Z: 16 4.835 1.658 0.316 0.329 0.733 0.533 CB 0.942 14 residues pruned to eliminate duplicates Z: 9 4.179 1.588 0.333 0.305 0.750 0.500 CB 1.157 Z: 11 8.788 1.772 0.554 0.394 0.900 0.600 CB 1.255 10 residues pruned to eliminate duplicates Z: 10 7.532 1.842 0.117 0.463 1.000 0.444 CB 1.267 Z: 9 10.331 1.672 0.943 0.525 0.875 0.750 CA 1.253 7 residues pruned to eliminate duplicates Z: 7 7.013 1.662 0.483 0.527 0.833 0.667 N 1.357 Z: 18 22.874 1.868 0.610 0.936 1.000 0.941 CB 1.284 18 residues pruned to eliminate duplicates Z: 10 3.424 1.568 0.327 0.341 0.778 0.556 CB 0.838 9 residues pruned to eliminate duplicates Z: 11 13.380 1.962 0.349 0.916 1.000 0.900 CB 1.130 11 residues pruned to eliminate duplicates Z: 11 13.661 1.910 0.418 0.792 0.900 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 19 11.285 1.841 0.459 0.495 0.833 0.667 CB 1.195 20 residues pruned to eliminate duplicates Z: 6 6.094 1.711 0.603 0.590 0.800 0.400 CB 1.140 Z: 10 6.582 1.758 0.298 0.407 1.000 0.556 CB 1.059 Z: 21 23.380 1.910 0.289 0.933 1.000 0.950 CB 1.482 21 residues pruned to eliminate duplicates Z: 18 5.866 1.676 0.306 0.397 0.824 0.353 CB 0.880 6 residues pruned to eliminate duplicates Z: 20 9.091 1.726 0.455 0.420 0.842 0.684 CB 1.072 20 residues pruned to eliminate duplicates Z: 14 14.349 1.949 0.517 0.425 1.000 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 10 2.686 1.647 0.406 0.299 0.667 0.333 CB 0.726 Z: 8 6.609 1.770 0.153 0.627 0.857 0.714 CA 1.267 Z: 9 18.219 1.984 0.948 0.738 1.000 0.625 CB 1.346 10 residues pruned to eliminate duplicates Z: 15 8.314 1.731 0.374 0.343 0.929 0.429 CB 1.195 15 residues pruned to eliminate duplicates Z: 6 5.322 1.662 0.408 0.400 1.000 0.600 CB 1.130 Z: 14 6.057 1.636 0.374 0.504 1.000 0.692 CB 0.745 12 residues pruned to eliminate duplicates Z: 47 33.418 1.947 0.618 0.620 0.978 0.804 CB 1.428 49 residues pruned to eliminate duplicates Z: 16 17.621 1.855 0.533 0.632 1.000 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 8 4.544 1.715 -0.128 0.623 0.857 0.571 CB 1.194 Z: 11 5.168 1.630 0.483 0.239 0.800 0.500 CB 1.143 8 residues pruned to eliminate duplicates Z: 11 11.215 1.842 0.380 0.853 0.900 0.800 CB 1.146 10 residues pruned to eliminate duplicates Z: 9 6.293 1.610 0.393 0.584 0.750 0.625 CB 1.220 Z: 10 9.989 1.805 0.580 0.557 0.889 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 13 4.696 1.508 0.323 0.382 0.750 0.417 CB 1.027 Z: 9 9.239 1.615 0.454 0.633 1.000 0.875 CB 1.228 Z: 14 12.821 1.849 0.147 0.819 0.923 0.846 CB 1.376 14 residues pruned to eliminate duplicates Z: 21 22.705 1.869 0.619 0.911 1.000 0.700 CB 1.190 21 residues pruned to eliminate duplicates Z: 12 8.054 2.000 0.276 0.394 0.909 0.364 CB 1.171 12 residues pruned to eliminate duplicates Z: 6 3.315 1.716 0.818 0.677 0.800 0.600 CB 0.505 Z: 13 9.934 1.773 0.573 0.479 0.917 0.500 CB 1.146 12 residues pruned to eliminate duplicates Z: 21 8.879 1.666 0.701 0.489 0.850 0.600 CB 0.834 24 residues pruned to eliminate duplicates Z: 43 23.357 1.886 0.645 0.629 0.881 0.667 CB 1.168 43 residues pruned to eliminate duplicates Z: 8 2.824 1.677 0.825 0.905 1.000 1.000 CB 0.248 Z: 19 10.218 1.739 0.299 0.390 0.944 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 22 12.106 1.672 0.417 0.506 0.857 0.619 CB 1.293 5 residues pruned to eliminate duplicates Z: 11 7.144 1.622 0.456 0.884 0.900 0.700 CB 0.768 11 residues pruned to eliminate duplicates Z: 22 23.836 1.854 0.353 0.893 1.000 0.857 CB 1.488 22 residues pruned to eliminate duplicates Z: 14 6.818 1.855 0.100 0.323 0.923 0.538 CB 1.219 14 residues pruned to eliminate duplicates Z: 26 13.695 1.828 0.577 0.551 0.880 0.640 CB 1.027 29 residues pruned to eliminate duplicates Z: 7 6.821 1.752 0.927 0.696 0.833 0.833 CB 0.827 Z: 10 8.001 1.810 0.592 0.612 0.889 0.667 CB 0.937 8 residues pruned to eliminate duplicates Z: 19 10.838 1.825 0.401 0.331 0.944 0.667 CB 1.273 20 residues pruned to eliminate duplicates Z: 13 9.696 1.602 0.689 0.617 0.917 0.583 CB 1.010 13 residues pruned to eliminate duplicates Z: 12 7.673 1.489 0.560 0.637 0.909 0.909 CB 0.964 12 residues pruned to eliminate duplicates Z: 22 26.122 1.865 0.526 0.909 1.000 0.762 CB 1.422 22 residues pruned to eliminate duplicates Z: 21 7.650 1.720 0.377 0.435 0.750 0.550 CB 1.030 10 residues pruned to eliminate duplicates Z: 10 3.262 1.477 -0.039 0.447 0.889 0.667 CB 0.911 Z: 16 9.126 1.773 0.388 0.480 0.867 0.733 CB 1.128 Z: 44 27.686 1.941 0.515 0.590 0.907 0.674 CB 1.453 44 residues pruned to eliminate duplicates Z: 6 2.647 1.360 0.583 0.426 0.600 0.600 N 0.990 Z: 18 5.955 1.708 0.330 0.277 0.706 0.412 CB 1.159 18 residues pruned to eliminate duplicates Z: 29 12.225 1.786 0.566 0.407 0.750 0.536 CB 1.214 29 residues pruned to eliminate duplicates Z: 16 8.173 1.722 0.235 0.484 0.867 0.533 CB 1.164 29 residues pruned to eliminate duplicates Z: 14 4.878 1.746 0.108 0.331 0.692 0.385 CB 1.215 14 residues pruned to eliminate duplicates Z: 19 7.851 1.807 0.171 0.325 0.833 0.556 CB 1.273 19 residues pruned to eliminate duplicates Z: 16 5.029 1.652 0.246 0.250 0.800 0.400 CB 1.051 Z: 19 12.760 1.806 0.449 0.554 0.889 0.667 CB 1.226 18 residues pruned to eliminate duplicates Z: 21 13.877 1.790 0.501 0.547 0.900 0.500 CB 1.226 21 residues pruned to eliminate duplicates Z: 21 23.238 1.872 0.601 0.889 1.000 0.750 CB 1.249 21 residues pruned to eliminate duplicates Z: 14 17.909 1.824 0.679 0.636 1.000 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 7 6.045 1.719 0.325 0.574 1.000 0.833 CB 1.009 Z: 10 6.931 1.603 0.962 0.532 0.778 0.667 CB 0.916 10 residues pruned to eliminate duplicates Z: 18 7.830 1.604 0.614 0.463 0.765 0.412 CB 0.996 35 residues pruned to eliminate duplicates Z: 7 5.755 1.633 0.281 0.599 0.833 0.667 CB 1.227 Z: 19 25.375 1.978 0.637 0.906 0.944 0.722 CB 1.391 19 residues pruned to eliminate duplicates Z: 49 21.001 1.802 0.586 0.450 0.896 0.500 CB 1.246 49 residues pruned to eliminate duplicates Z: 14 4.938 1.451 0.637 0.369 0.846 0.462 CB 0.784 Z: 10 6.309 1.708 0.374 0.539 0.889 0.667 CB 0.971 10 residues pruned to eliminate duplicates Z: 7 9.729 1.758 0.334 0.745 1.000 1.000 CB 1.360 7 residues pruned to eliminate duplicates Z: 11 9.607 1.897 0.525 0.512 1.000 0.500 CB 1.037 Z: 9 3.069 1.600 0.321 0.302 0.625 0.500 CB 1.023 Z: 25 13.810 1.898 0.398 0.387 0.958 0.583 CB 1.250 25 residues pruned to eliminate duplicates Z: 8 4.839 1.385 0.533 0.489 0.857 0.429 N 1.016 Z: 23 15.339 1.866 0.358 0.503 0.818 0.545 CB 1.571 23 residues pruned to eliminate duplicates Z: 16 18.367 1.835 0.644 0.910 1.000 0.933 CB 1.115 16 residues pruned to eliminate duplicates Z: 10 4.973 1.745 0.269 0.198 0.889 0.444 CB 1.207 10 residues pruned to eliminate duplicates Z: 6 5.426 1.835 0.026 0.855 1.000 1.000 CB 0.952 Z: 12 8.569 1.855 0.277 0.329 0.909 0.455 CB 1.447 12 residues pruned to eliminate duplicates Z: 8 7.942 1.692 0.435 0.630 0.857 0.286 CB 1.277 14 residues pruned to eliminate duplicates Z: 6 3.671 1.558 -0.056 0.669 1.000 0.800 CB 0.954 Z: 6 10.647 1.669 1.116 0.738 1.000 0.800 CB 1.089 4 residues pruned to eliminate duplicates Z: 10 5.303 1.917 0.138 0.248 0.778 0.667 CB 1.393 10 residues pruned to eliminate duplicates Z: 12 11.932 1.809 0.665 0.575 0.818 0.636 CB 1.358 Z: 21 25.379 1.896 0.694 0.917 1.000 0.700 CB 1.247 21 residues pruned to eliminate duplicates Z: 13 10.050 1.646 0.108 0.819 1.000 0.583 CB 1.206 12 residues pruned to eliminate duplicates Z: 10 7.009 1.763 0.705 0.350 0.889 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 10 5.990 1.817 0.219 0.462 0.889 0.556 CB 1.055 10 residues pruned to eliminate duplicates Z: 6 2.375 1.520 0.195 0.333 0.800 0.600 CB 0.878 6 residues pruned to eliminate duplicates Z: 16 5.249 1.682 0.263 0.412 0.867 0.467 CB 0.808 16 residues pruned to eliminate duplicates Z: 8 4.804 1.799 0.127 0.495 0.857 0.571 CB 1.050 4 residues pruned to eliminate duplicates Z: 9 7.856 1.828 0.197 0.582 0.875 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 9 6.685 1.473 0.487 0.552 0.875 0.750 CB 1.172 Z: 14 12.680 1.748 0.706 0.614 0.846 0.615 CB 1.252 14 residues pruned to eliminate duplicates Z: 8 6.156 1.664 0.443 0.514 0.857 0.571 CB 1.115 7 residues pruned to eliminate duplicates Z: 12 6.940 1.492 0.632 0.569 1.000 0.727 CB 0.804 8 residues pruned to eliminate duplicates Z: 12 5.065 1.563 0.542 0.561 0.818 0.727 CB 0.730 12 residues pruned to eliminate duplicates Z: 21 9.288 1.642 0.564 0.486 0.900 0.700 CB 0.911 18 residues pruned to eliminate duplicates Z: 10 5.347 1.552 0.434 0.441 0.889 0.556 CB 0.957 8 residues pruned to eliminate duplicates Z: 14 10.508 1.818 0.393 0.560 0.923 0.615 CB 1.177 14 residues pruned to eliminate duplicates Z: 20 22.095 1.891 0.489 0.903 0.895 0.842 CB 1.434 20 residues pruned to eliminate duplicates Z: 53 18.277 1.805 0.570 0.393 0.846 0.558 CB 1.184 58 residues pruned to eliminate duplicates Z: 19 10.326 1.729 0.469 0.490 0.778 0.611 CB 1.245 19 residues pruned to eliminate duplicates Z: 20 8.280 1.787 0.477 0.370 0.789 0.526 CB 1.048 12 residues pruned to eliminate duplicates Z: 10 4.511 1.718 0.504 0.859 0.889 0.667 CB 0.482 Z: 28 14.423 1.786 0.483 0.457 0.889 0.593 CB 1.232 27 residues pruned to eliminate duplicates Z: 8 8.390 1.706 0.664 0.715 1.000 1.000 CB 0.919 Z: 48 22.775 1.923 0.391 0.473 0.894 0.553 CB 1.428 48 residues pruned to eliminate duplicates Z: 11 5.565 1.507 0.557 0.422 0.900 0.600 CB 0.904 10 residues pruned to eliminate duplicates Z: 12 10.039 1.916 0.633 0.385 0.818 0.455 CB 1.335 15 residues pruned to eliminate duplicates Z: 17 18.492 1.907 0.519 0.852 0.938 0.812 CB 1.259 17 residues pruned to eliminate duplicates Z: 9 3.953 1.693 0.415 0.394 0.750 0.500 CB 0.870 9 residues pruned to eliminate duplicates Z: 15 10.584 1.956 0.537 0.449 0.857 0.500 CB 1.156 17 residues pruned to eliminate duplicates Z: 10 8.939 1.621 0.774 0.581 0.778 0.444 O 1.232 10 residues pruned to eliminate duplicates Z: 13 10.136 1.607 0.095 0.852 1.000 0.667 CA 1.230 13 residues pruned to eliminate duplicates Z: 7 2.285 1.716 0.632 0.263 0.667 0.333 CB 0.655 Z: 10 10.243 1.849 0.399 0.567 0.889 0.889 CB 1.391 7 residues pruned to eliminate duplicates Z: 7 3.855 1.155 0.485 0.689 0.833 0.667 O 0.926 Z: 6 2.231 1.170 0.800 0.614 0.600 0.600 N 0.709 6 residues pruned to eliminate duplicates Z: 53 18.870 1.826 0.521 0.386 0.885 0.635 CB 1.202 53 residues pruned to eliminate duplicates Z: 6 6.245 1.090 1.265 0.788 1.000 1.000 N 0.878 Z: 19 24.179 1.818 0.898 0.909 0.944 0.500 CB 1.241 19 residues pruned to eliminate duplicates Z: 19 6.344 1.645 0.116 0.418 0.944 0.500 CB 0.940 16 residues pruned to eliminate duplicates Z: 20 5.781 1.742 -0.019 0.334 0.789 0.263 CB 1.178 20 residues pruned to eliminate duplicates Z: 16 8.546 1.847 0.071 0.389 0.933 0.533 CB 1.345 16 residues pruned to eliminate duplicates Z: 14 10.707 1.770 0.614 0.538 0.846 0.615 CB 1.183 14 residues pruned to eliminate duplicates Z: 22 26.317 1.871 0.563 0.906 1.000 0.810 CB 1.396 22 residues pruned to eliminate duplicates Z: 23 23.900 1.817 1.014 0.858 0.955 0.682 CB 1.075 23 residues pruned to eliminate duplicates Z: 13 6.398 1.811 0.231 0.580 0.750 0.417 CB 1.022 13 residues pruned to eliminate duplicates Z: 18 10.320 1.758 0.637 0.456 0.941 0.529 CB 0.967 14 residues pruned to eliminate duplicates Z: 19 19.877 1.896 0.484 0.900 0.944 0.889 CB 1.260 19 residues pruned to eliminate duplicates Z: 11 10.635 1.866 0.661 0.522 0.800 0.500 CB 1.327 11 residues pruned to eliminate duplicates Z: 7 5.857 1.595 0.729 0.376 1.000 0.500 N 0.990 Z: 10 6.744 1.809 0.148 0.499 1.000 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 30 17.576 1.827 0.612 0.507 0.897 0.621 CB 1.228 30 residues pruned to eliminate duplicates Z: 14 4.189 1.720 0.180 0.392 0.846 0.538 CB 0.759 Z: 20 12.060 1.772 0.480 0.520 0.895 0.526 CB 1.156 20 residues pruned to eliminate duplicates Z: 18 25.664 1.893 0.626 0.879 1.000 0.824 N 1.467 18 residues pruned to eliminate duplicates Z: 7 4.542 1.712 0.707 0.361 0.667 0.667 CB 1.105 Z: 9 8.207 1.857 0.756 0.621 0.875 0.750 CB 0.907 9 residues pruned to eliminate duplicates Z: 7 4.452 1.773 0.500 0.431 0.667 0.500 CB 1.101 8 residues pruned to eliminate duplicates Z: 7 5.350 1.355 0.475 0.523 1.000 0.833 O 1.067 7 residues pruned to eliminate duplicates Z: 8 3.027 1.467 0.140 0.627 0.857 0.571 CB 0.708 Z: 10 15.571 1.860 0.400 0.893 1.000 0.889 N 1.431 10 residues pruned to eliminate duplicates Z: 9 3.316 1.656 0.321 0.268 0.875 0.625 CB 0.797 Z: 8 3.607 1.599 0.213 0.549 0.714 0.571 CB 0.938 Z: 8 3.650 1.394 0.596 0.546 0.714 0.714 CB 0.829 Z: 7 7.365 1.794 0.712 0.541 0.833 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 21 8.931 1.774 0.320 0.432 0.850 0.450 CB 1.076 21 residues pruned to eliminate duplicates Z: 6 3.882 1.647 0.184 0.578 0.800 0.600 CB 1.033 Z: 10 12.746 1.555 1.139 0.645 0.889 0.667 O 1.254 Z: 10 4.210 1.563 0.250 0.325 0.778 0.667 CB 1.120 Z: 15 6.171 1.649 0.374 0.377 0.786 0.500 CB 1.056 13 residues pruned to eliminate duplicates Z: 10 7.443 1.861 0.216 0.450 1.000 0.778 CB 1.154 8 residues pruned to eliminate duplicates Z: 6 3.304 1.564 0.504 0.389 0.800 0.600 CB 0.883 Z: 10 13.897 1.912 0.365 0.894 1.000 0.889 CB 1.274 Z: 13 6.320 1.570 0.268 0.447 0.750 0.583 CB 1.290 Z: 18 28.281 1.955 0.617 0.913 0.941 0.706 CB 1.631 18 residues pruned to eliminate duplicates Z: 30 20.512 1.890 0.354 0.656 0.931 0.828 CB 1.384 30 residues pruned to eliminate duplicates 7 1.493 1.236 0.343 0.456 0.833 0.333 CB 0.461 ? Z: 6 7.737 1.704 0.260 0.788 1.000 0.800 O 1.252 6 residues pruned to eliminate duplicates Z: 12 6.704 1.560 0.381 0.703 1.000 0.636 CB 0.780 Z: 8 2.788 1.708 -0.040 0.252 0.857 0.571 N 0.997 8 residues pruned to eliminate duplicates 6 0.092 1.715 0.203 0.873 1.000 1.000 CB 0.015 ? Z: 6 3.545 1.518 0.604 0.474 0.800 0.600 CB 0.835 6 1.524 1.591 0.224 0.165 0.600 0.400 CB 0.877 ? Z: 30 10.521 1.760 0.294 0.333 0.897 0.517 CB 1.148 30 residues pruned to eliminate duplicates Z: 28 14.082 1.753 0.504 0.457 0.889 0.556 CB 1.209 28 residues pruned to eliminate duplicates Z: 12 3.329 1.701 0.059 0.480 0.818 0.545 CB 0.695 12 residues pruned to eliminate duplicates Z: 7 2.078 1.448 0.185 0.347 0.833 0.500 CB 0.700 Z: 7 5.005 1.917 -0.071 0.538 1.000 0.667 CB 1.105 5 residues pruned to eliminate duplicates Z: 8 11.797 1.723 0.711 0.646 1.000 0.857 N 1.320 8 residues pruned to eliminate duplicates Z: 10 3.846 1.812 0.552 0.855 0.889 0.889 CB 0.379 Z: 6 7.321 1.734 0.548 0.802 1.000 1.000 CB 0.937 Z: 9 3.643 1.764 0.454 0.790 0.875 0.625 CB 0.445 Z: 6 3.050 1.483 0.092 0.609 1.000 0.600 CB 0.759 Z: 9 5.678 1.463 0.696 0.648 0.875 0.875 CB 0.805 7 residues pruned to eliminate duplicates Z: 14 6.202 1.695 0.176 0.422 0.923 0.615 CB 1.014 14 residues pruned to eliminate duplicates Z: 35 17.467 1.779 0.553 0.435 0.941 0.588 CB 1.233 35 residues pruned to eliminate duplicates Z: 9 2.753 1.623 0.343 0.401 0.625 0.250 CB 0.793 Z: 7 4.081 1.763 -0.168 0.529 1.000 0.500 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 6.199 1.608 0.572 0.586 0.800 0.800 O 1.262 6 residues pruned to eliminate duplicates Z: 13 7.098 1.720 0.326 0.340 0.833 0.500 CB 1.284 Z: 9 4.223 1.506 0.317 0.371 0.875 0.625 CB 0.987 Z: 7 3.942 1.513 0.145 0.683 1.000 1.000 CB 0.786 Z: 8 4.572 1.451 0.888 0.242 0.857 0.429 CB 0.992 8 residues pruned to eliminate duplicates Z: 12 10.283 1.876 -0.039 0.894 1.000 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 10 4.873 1.598 0.111 0.482 0.778 0.556 N 1.198 10 residues pruned to eliminate duplicates Z: 12 15.677 1.721 0.464 0.884 1.000 0.727 N 1.355 11 residues pruned to eliminate duplicates Z: 22 10.708 1.787 0.550 0.403 0.952 0.667 CB 0.981 22 residues pruned to eliminate duplicates Z: 18 10.653 1.712 0.468 0.506 0.941 0.824 CB 1.086 18 residues pruned to eliminate duplicates 7 1.891 1.495 0.071 0.468 0.667 0.333 CB 0.747 ? Z: 8 7.604 1.563 0.407 0.710 1.000 0.857 CB 1.081 Z: 11 5.072 1.715 0.166 0.436 0.800 0.400 CB 1.071 11 residues pruned to eliminate duplicates Z: 7 7.494 1.741 0.306 0.591 0.833 0.667 N 1.480 Z: 21 12.228 1.770 0.658 0.431 0.850 0.500 CB 1.178 21 residues pruned to eliminate duplicates Z: 12 5.600 1.618 0.492 0.352 0.727 0.455 CB 1.128 10 residues pruned to eliminate duplicates Z: 22 28.289 1.825 0.965 0.934 1.000 0.762 CB 1.200 22 residues pruned to eliminate duplicates Z: 15 9.482 1.712 0.581 0.355 0.929 0.571 CB 1.180 23 residues pruned to eliminate duplicates Z: 8 15.933 1.911 0.914 0.652 1.000 0.857 CA 1.430 8 residues pruned to eliminate duplicates Z: 18 5.156 1.487 0.663 0.246 0.706 0.235 CB 0.960 18 residues pruned to eliminate duplicates Z: 16 7.784 1.674 0.150 0.412 0.867 0.467 CA 1.320 16 residues pruned to eliminate duplicates Z: 15 11.639 1.915 0.550 0.430 0.857 0.500 CB 1.315 15 residues pruned to eliminate duplicates Z: 18 10.986 1.748 0.640 0.569 0.941 0.706 CB 0.924 18 residues pruned to eliminate duplicates Z: 21 14.320 1.831 0.444 0.431 0.950 0.550 CB 1.369 21 residues pruned to eliminate duplicates Z: 21 29.400 1.970 0.486 0.937 1.000 0.800 CB 1.563 21 residues pruned to eliminate duplicates Z: 10 5.217 1.693 0.321 0.546 0.889 0.556 CB 0.837 9 residues pruned to eliminate duplicates Z: 19 6.772 1.706 0.455 0.403 0.833 0.556 CB 0.854 17 residues pruned to eliminate duplicates Z: 13 3.312 1.445 0.352 0.288 0.750 0.333 CB 0.828 Z: 13 5.113 1.584 0.425 0.381 0.917 0.500 CB 0.810 13 residues pruned to eliminate duplicates Z: 9 10.560 1.805 0.491 0.713 1.000 0.875 CB 1.144 9 residues pruned to eliminate duplicates Z: 12 12.244 1.691 0.413 0.841 0.909 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 14 8.637 1.608 0.423 0.549 0.923 0.692 CB 1.081 14 residues pruned to eliminate duplicates Z: 17 6.903 1.758 0.394 0.273 0.688 0.375 CB 1.326 17 residues pruned to eliminate duplicates Z: 11 3.539 1.342 0.318 0.389 0.700 0.500 CB 1.018 Z: 13 14.051 1.699 0.364 0.832 1.000 0.833 CA 1.314 13 residues pruned to eliminate duplicates Z: 11 2.784 1.488 0.023 0.181 0.800 0.400 CB 1.062 Z: 7 6.301 1.557 0.677 0.474 0.833 0.500 CB 1.214 Z: 8 9.824 1.651 0.605 0.739 1.000 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 14 15.105 1.934 0.599 0.484 0.923 0.692 CB 1.492 14 residues pruned to eliminate duplicates 6 1.911 1.186 0.581 0.488 0.800 0.600 CB 0.576 ? Z: 10 5.438 1.549 0.156 0.657 0.889 0.556 CB 0.984 7 residues pruned to eliminate duplicates Z: 30 12.616 1.780 0.366 0.395 0.931 0.621 CB 1.156 30 residues pruned to eliminate duplicates Z: 6 3.925 1.366 -0.022 0.781 1.000 0.800 N 1.026 Z: 24 7.959 1.669 0.438 0.317 0.870 0.478 CB 0.973 24 residues pruned to eliminate duplicates Z: 13 14.218 1.706 0.356 0.888 1.000 0.833 CA 1.278 13 residues pruned to eliminate duplicates Z: 6 3.381 1.558 0.302 0.663 1.000 0.600 CB 0.641 4 residues pruned to eliminate duplicates Z: 7 3.978 1.487 0.015 0.521 1.000 0.500 CB 1.053 Z: 6 2.239 1.219 0.138 0.419 0.800 0.600 N 0.982 Z: 10 7.849 1.652 0.240 0.557 0.889 0.667 O 1.359 6 residues pruned to eliminate duplicates Z: 10 19.547 1.988 0.673 0.919 1.000 0.444 CB 1.381 10 residues pruned to eliminate duplicates Z: 8 4.153 1.652 0.295 0.415 0.714 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 13 6.189 1.657 0.561 0.235 0.750 0.500 CB 1.253 8 residues pruned to eliminate duplicates Z: 47 24.278 1.816 0.496 0.529 0.913 0.696 N 1.401 50 residues pruned to eliminate duplicates Z: 7 4.624 1.621 0.490 0.432 1.000 0.833 CB 0.838 6 residues pruned to eliminate duplicates Z: 12 8.758 1.751 0.370 0.515 1.000 0.636 CB 1.084 12 residues pruned to eliminate duplicates Z: 17 18.815 1.885 0.517 0.858 1.000 0.812 CB 1.211 17 residues pruned to eliminate duplicates Z: 23 15.642 1.846 0.449 0.516 0.955 0.636 CB 1.286 25 residues pruned to eliminate duplicates Z: 14 9.240 1.707 0.641 0.254 1.000 0.385 CB 1.213 14 residues pruned to eliminate duplicates Z: 44 31.156 1.875 0.516 0.708 0.953 0.767 CB 1.451 44 residues pruned to eliminate duplicates Z: 6 5.690 1.649 0.487 0.453 0.800 0.400 CB 1.361 Z: 10 11.414 1.760 0.728 0.508 0.889 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 8 5.404 1.274 0.464 0.841 1.000 0.857 N 0.817 Z: 8 5.456 1.469 0.706 0.486 0.857 0.286 N 0.973 Z: 11 6.900 1.769 0.646 0.505 0.800 0.500 CB 0.932 11 residues pruned to eliminate duplicates Z: 14 3.825 1.688 0.009 0.270 0.846 0.538 CB 0.956 6 residues pruned to eliminate duplicates Z: 6 3.406 1.226 0.502 0.700 0.800 0.800 N 0.862 6 residues pruned to eliminate duplicates Z: 7 4.848 1.510 0.289 0.466 1.000 0.500 N 1.053 7 residues pruned to eliminate duplicates Z: 10 6.597 1.891 0.406 0.334 0.778 0.444 CB 1.274 10 residues pruned to eliminate duplicates Z: 23 7.800 1.602 0.343 0.376 0.864 0.591 CB 1.021 23 residues pruned to eliminate duplicates Z: 15 5.863 1.633 0.419 0.312 0.643 0.429 CB 1.296 15 residues pruned to eliminate duplicates Z: 6 2.525 1.352 0.121 0.439 0.800 0.600 CA 0.991 Z: 8 6.425 1.636 0.462 0.385 1.000 0.714 N 1.146 Z: 14 6.107 1.497 0.399 0.428 0.769 0.538 CB 1.133 14 residues pruned to eliminate duplicates Z: 7 2.326 1.382 0.330 0.244 0.833 0.833 CB 0.834 Z: 11 2.076 1.555 -0.020 0.174 0.500 0.400 CB 1.279 Z: 18 18.030 1.906 0.598 0.540 1.000 0.647 CB 1.380 29 residues pruned to eliminate duplicates Z: 14 4.782 1.574 0.523 0.232 0.769 0.615 CB 0.983 14 residues pruned to eliminate duplicates Z: 19 14.185 1.688 0.708 0.518 0.944 0.722 CB 1.205 19 residues pruned to eliminate duplicates Z: 13 10.337 1.663 0.506 0.422 0.917 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 8 5.882 1.757 0.583 0.271 1.000 0.571 CB 1.036 11 residues pruned to eliminate duplicates Z: 7 2.281 1.458 0.521 0.396 0.833 0.500 CB 0.562 Z: 34 14.445 1.871 0.311 0.508 0.879 0.515 CB 1.157 33 residues pruned to eliminate duplicates Z: 8 6.634 1.802 0.154 0.559 1.000 0.857 CB 1.138 8 residues pruned to eliminate duplicates Z: 7 4.192 1.600 0.927 0.219 0.833 0.667 N 0.926 Z: 6 2.805 1.461 0.359 0.208 0.800 0.400 CB 1.116 Z: 6 3.039 1.538 -0.124 0.438 1.000 0.800 N 1.075 5 residues pruned to eliminate duplicates Z: 54 26.159 1.862 0.433 0.659 0.925 0.604 CB 1.257 54 residues pruned to eliminate duplicates Z: 10 2.757 1.621 0.173 0.187 0.778 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 11 3.024 1.630 0.375 0.082 0.600 0.500 CB 1.221 4 residues pruned to eliminate duplicates Z: 6 2.965 1.178 0.525 0.395 1.000 0.800 N 0.825 Z: 13 11.401 1.660 0.191 0.908 1.000 0.917 CB 1.182 13 residues pruned to eliminate duplicates Z: 10 4.355 1.611 0.306 0.274 0.667 0.333 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 8.196 1.386 1.029 0.738 0.857 0.857 O 1.038 9 residues pruned to eliminate duplicates Z: 11 6.887 1.783 0.434 0.245 0.900 0.500 N 1.269 Z: 7 15.334 2.068 0.764 0.678 1.000 0.833 CB 1.457 7 residues pruned to eliminate duplicates Z: 7 2.185 1.507 0.407 0.250 0.667 0.667 CB 0.842 Z: 18 8.039 1.609 0.668 0.348 0.824 0.471 CB 1.041 Z: 10 5.087 1.658 0.136 0.313 0.889 0.667 CB 1.245 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.175 1.286 0.521 0.348 0.600 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 16 8.578 1.794 0.391 0.435 0.867 0.533 CB 1.095 16 residues pruned to eliminate duplicates Z: 8 6.005 1.494 0.429 0.441 0.857 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 11 4.699 1.741 0.049 0.315 0.800 0.600 CB 1.248 11 residues pruned to eliminate duplicates 6 1.789 1.737 -0.100 0.424 1.000 0.800 CB 0.554 ? Z: 15 5.212 1.758 0.488 0.387 0.786 0.571 CB 0.764 23 residues pruned to eliminate duplicates Z: 6 7.331 1.635 0.582 0.427 1.000 0.800 O 1.368 6 residues pruned to eliminate duplicates Z: 18 10.222 1.889 0.421 0.430 0.882 0.529 CB 1.125 17 residues pruned to eliminate duplicates Z: 8 4.381 1.499 0.643 0.340 0.714 0.286 CB 1.120 8 residues pruned to eliminate duplicates Z: 13 5.931 1.940 0.127 0.427 0.667 0.417 CB 1.267 13 residues pruned to eliminate duplicates Z: 11 10.028 1.817 0.697 0.570 0.800 0.700 CB 1.201 17 residues pruned to eliminate duplicates 6 1.837 1.478 0.261 0.138 0.600 0.400 CB 1.151 ? Z: 6 3.758 1.334 0.927 0.295 0.800 0.600 O 1.027 Z: 6 4.198 1.483 0.669 0.398 1.000 0.600 CA 0.845 6 residues pruned to eliminate duplicates Z: 6 4.133 1.329 0.552 0.422 1.000 0.800 CA 0.971 5 residues pruned to eliminate duplicates Z: 7 10.004 1.733 0.530 0.710 1.000 0.667 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 7.111 1.706 0.987 0.817 0.600 0.600 CA 1.186 6 residues pruned to eliminate duplicates Z: 11 8.972 1.546 0.855 0.588 0.900 0.500 CB 1.010 19 residues pruned to eliminate duplicates Z: 7 10.056 1.492 1.153 0.841 1.000 0.667 CA 0.953 7 residues pruned to eliminate duplicates Z: 12 5.312 1.512 0.552 0.472 0.636 0.364 CB 1.104 12 residues pruned to eliminate duplicates Z: 13 8.217 1.688 0.520 0.592 0.833 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 6 3.605 1.595 0.644 0.244 0.800 0.400 CA 1.033 6 residues pruned to eliminate duplicates Z: 13 14.343 1.939 0.518 0.617 0.833 0.667 CB 1.511 13 residues pruned to eliminate duplicates Z: 10 13.406 1.957 0.735 0.649 0.778 0.667 CB 1.473 10 residues pruned to eliminate duplicates Z: 18 13.566 1.873 0.471 0.605 0.824 0.706 CB 1.312 17 residues pruned to eliminate duplicates Z: 6 3.698 1.590 0.002 0.402 1.000 0.000 CB 1.151 6 residues pruned to eliminate duplicates Z: 25 14.740 1.866 0.365 0.624 0.917 0.542 CB 1.147 29 residues pruned to eliminate duplicates Z: 6 4.229 1.583 0.679 0.252 1.000 0.600 CB 0.946 Z: 7 4.443 1.436 1.171 0.391 0.667 0.500 CA 0.980 Z: 7 5.242 1.526 0.904 0.353 0.833 0.833 CB 1.037 7 residues pruned to eliminate duplicates Z: 11 17.242 1.876 1.050 0.659 0.900 0.700 CB 1.359 12 residues pruned to eliminate duplicates Z: 6 5.155 1.648 1.014 0.400 0.800 0.800 CA 0.965 6 residues pruned to eliminate duplicates Z: 22 18.956 1.893 0.842 0.557 0.905 0.762 CB 1.240 41 residues pruned to eliminate duplicates Z: 6 3.504 1.322 0.686 0.388 0.800 0.800 CA 0.990 Z: 6 3.792 1.744 0.049 0.626 1.000 0.800 CB 0.823 6 residues pruned to eliminate duplicates Z: 24 11.050 1.623 0.571 0.468 0.870 0.565 CB 1.073 30 residues pruned to eliminate duplicates Z: 14 5.569 1.652 0.109 0.370 0.846 0.692 CB 1.145 14 residues pruned to eliminate duplicates Z: 18 6.726 1.626 0.402 0.342 0.824 0.353 CB 1.032 18 residues pruned to eliminate duplicates Z: 11 4.788 1.682 0.324 0.428 1.000 0.500 CB 0.732 11 residues pruned to eliminate duplicates Z: 14 3.907 1.651 0.223 0.453 0.923 0.308 CB 0.610 14 residues pruned to eliminate duplicates Z: 16 4.407 1.721 0.146 0.305 0.867 0.333 CB 0.827 16 residues pruned to eliminate duplicates Z: 24 7.954 1.794 0.191 0.356 0.870 0.478 CB 1.043 24 residues pruned to eliminate duplicates Z: 26 8.880 1.764 0.289 0.395 0.880 0.600 CB 0.991 26 residues pruned to eliminate duplicates Z: 19 9.082 1.784 0.307 0.356 0.833 0.278 CB 1.286 19 residues pruned to eliminate duplicates Z: 21 12.269 1.762 0.528 0.466 0.900 0.600 CB 1.173 52 residues pruned to eliminate duplicates Z: 7 4.639 1.443 0.456 0.536 1.000 1.000 CB 0.870 7 residues pruned to eliminate duplicates Z: 17 8.446 1.814 0.423 0.387 0.812 0.500 CB 1.134 17 residues pruned to eliminate duplicates Z: 18 12.718 1.897 0.638 0.547 0.941 0.824 CB 1.007 19 residues pruned to eliminate duplicates Z: 6 5.827 1.799 0.787 0.257 0.800 0.400 CA 1.339 6 residues pruned to eliminate duplicates Z: 19 12.936 1.861 0.633 0.534 0.944 0.667 CB 1.028 18 residues pruned to eliminate duplicates Z: 6 3.830 1.538 0.245 0.448 1.000 1.000 CA 0.944 6 residues pruned to eliminate duplicates Z: 12 8.164 1.898 0.291 0.322 1.000 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 32 17.099 1.766 0.689 0.478 0.935 0.581 CB 1.126 31 residues pruned to eliminate duplicates Z: 6 6.018 1.616 0.767 0.382 1.000 0.400 CA 1.069 6 residues pruned to eliminate duplicates Z: 26 14.015 1.843 0.431 0.479 0.920 0.640 CB 1.181 26 residues pruned to eliminate duplicates Z: 40 17.032 1.840 0.424 0.526 0.923 0.590 CB 1.099 39 residues pruned to eliminate duplicates Z: 6 2.948 1.418 0.406 0.435 1.000 0.800 N 0.707 Z: 22 21.089 1.824 0.461 0.743 1.000 0.762 CB 1.390 22 residues pruned to eliminate duplicates Z: 20 15.458 1.900 0.403 0.541 0.947 0.684 CB 1.348 26 residues pruned to eliminate duplicates Z: 23 16.227 1.876 0.390 0.513 0.909 0.545 CB 1.439 23 residues pruned to eliminate duplicates Z: 67 30.556 1.850 0.444 0.644 0.939 0.697 CB 1.310 67 residues pruned to eliminate duplicates Z: 52 26.259 1.847 0.534 0.596 0.941 0.608 CB 1.258 52 residues pruned to eliminate duplicates Z: 45 21.706 1.845 0.488 0.499 0.909 0.591 CB 1.312 45 residues pruned to eliminate duplicates Z: 48 18.807 1.779 0.549 0.449 0.872 0.426 CB 1.203 48 residues pruned to eliminate duplicates Z: 48 29.759 1.883 0.585 0.598 0.957 0.681 CB 1.383 48 residues pruned to eliminate duplicates Z: 55 26.924 1.845 0.571 0.613 0.907 0.741 CB 1.252 55 residues pruned to eliminate duplicates Z: 29 30.852 1.959 0.638 0.752 0.964 0.786 CB 1.505 29 residues pruned to eliminate duplicates Z: 47 24.870 1.852 0.560 0.653 0.848 0.587 CB 1.298 47 residues pruned to eliminate duplicates Z: 30 24.603 1.933 0.516 0.727 0.897 0.793 CB 1.417 30 residues pruned to eliminate duplicates Z: 29 20.505 1.837 0.479 0.683 0.929 0.571 CB 1.299 29 residues pruned to eliminate duplicates Z: 72 28.143 1.819 0.485 0.556 0.930 0.620 CB 1.260 72 residues pruned to eliminate duplicates Z: 31 16.296 1.779 0.511 0.467 0.867 0.467 CB 1.320 31 residues pruned to eliminate duplicates Z: 49 25.321 1.886 0.433 0.587 0.938 0.625 CB 1.327 49 residues pruned to eliminate duplicates Z: 22 18.558 1.835 0.373 0.715 0.905 0.762 CB 1.461 22 residues pruned to eliminate duplicates Z: 27 23.272 1.853 0.396 0.760 0.962 0.615 CB 1.455 27 residues pruned to eliminate duplicates Z: 22 17.304 1.879 0.479 0.673 0.810 0.714 CB 1.431 22 residues pruned to eliminate duplicates Z: 54 25.056 1.855 0.482 0.585 0.925 0.698 CB 1.249 54 residues pruned to eliminate duplicates Z: 37 21.688 1.807 0.574 0.633 0.861 0.694 CB 1.302 37 residues pruned to eliminate duplicates Z: 32 24.061 1.843 0.562 0.774 0.935 0.710 CB 1.259 32 residues pruned to eliminate duplicates Z: 60 27.482 1.840 0.529 0.581 0.898 0.576 CB 1.310 60 residues pruned to eliminate duplicates Z: 39 22.958 1.842 0.478 0.649 0.895 0.711 CB 1.331 39 residues pruned to eliminate duplicates Z: 17 11.041 1.684 0.564 0.592 0.875 0.500 CB 1.097 17 residues pruned to eliminate duplicates Z: 51 24.829 1.848 0.521 0.564 0.920 0.580 CB 1.276 51 residues pruned to eliminate duplicates Z: 49 22.290 1.802 0.412 0.600 0.875 0.604 CB 1.313 49 residues pruned to eliminate duplicates Z: 28 17.703 1.729 0.727 0.594 0.889 0.630 CB 1.173 28 residues pruned to eliminate duplicates Z: 43 20.263 1.722 0.516 0.577 0.881 0.714 CB 1.262 43 residues pruned to eliminate duplicates Z: 54 24.400 1.840 0.516 0.557 0.887 0.623 CB 1.282 54 residues pruned to eliminate duplicates Z: 13 11.103 1.781 0.579 0.636 0.833 0.333 CB 1.204 13 residues pruned to eliminate duplicates Z: 14 9.926 1.711 0.611 0.678 0.769 0.538 CB 1.102 14 residues pruned to eliminate duplicates Z: 68 30.593 1.848 0.456 0.614 0.985 0.672 CB 1.266 68 residues pruned to eliminate duplicates Z: 41 27.910 1.850 0.540 0.743 0.900 0.675 CB 1.384 41 residues pruned to eliminate duplicates Z: 28 14.162 1.748 0.535 0.465 0.889 0.481 CB 1.185 28 residues pruned to eliminate duplicates Z: 33 16.401 1.786 0.616 0.475 0.844 0.562 CB 1.221 33 residues pruned to eliminate duplicates Z: 26 14.389 1.758 0.458 0.519 0.960 0.560 CB 1.147 26 residues pruned to eliminate duplicates Z: 84 29.646 1.804 0.511 0.506 0.892 0.639 CB 1.331 84 residues pruned to eliminate duplicates Z: 39 15.196 1.691 0.492 0.462 0.868 0.474 CB 1.169 39 residues pruned to eliminate duplicates Z: 49 21.491 1.794 0.650 0.509 0.812 0.521 CB 1.279 49 residues pruned to eliminate duplicates Z: 24 12.699 1.772 0.702 0.324 0.826 0.522 CB 1.291 24 residues pruned to eliminate duplicates Z: 26 16.781 1.761 0.552 0.569 0.880 0.600 CB 1.305 26 residues pruned to eliminate duplicates Z: 12 7.831 1.801 0.481 0.160 0.909 0.364 CA 1.474 12 residues pruned to eliminate duplicates Z: 54 28.389 1.869 0.534 0.597 0.925 0.642 CB 1.341 56 residues pruned to eliminate duplicates Z: 7 3.554 1.740 -0.043 0.326 0.833 0.333 CB 1.267 7 residues pruned to eliminate duplicates Z: 45 25.994 1.842 0.555 0.598 0.909 0.591 CB 1.372 45 residues pruned to eliminate duplicates Z: 8 2.426 1.758 0.098 0.185 0.571 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 16 10.994 1.860 0.519 0.370 1.000 0.400 CB 1.155 16 residues pruned to eliminate duplicates Z: 7 4.869 1.537 0.586 0.466 0.833 0.500 CB 1.013 Z: 6 5.133 1.242 0.440 0.807 1.000 0.600 CA 0.983 5 residues pruned to eliminate duplicates Z: 8 7.760 1.605 0.656 0.514 1.000 0.571 CA 1.087 8 residues pruned to eliminate duplicates Z: 9 8.201 1.786 0.543 0.552 1.000 0.750 CA 1.000 9 residues pruned to eliminate duplicates Z: 13 8.918 1.713 0.407 0.383 1.000 0.417 CB 1.209 13 residues pruned to eliminate duplicates Z: 9 10.032 1.824 0.577 0.544 1.000 0.750 CA 1.180 9 residues pruned to eliminate duplicates Z: 7 4.387 1.712 0.219 0.381 1.000 0.333 CA 0.974 7 residues pruned to eliminate duplicates Z: 14 8.206 1.739 0.355 0.338 0.923 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 24 12.498 1.835 0.370 0.408 0.957 0.696 CB 1.193 24 residues pruned to eliminate duplicates Z: 14 8.137 1.760 0.307 0.285 1.000 0.462 CB 1.250 14 residues pruned to eliminate duplicates Z: 14 7.105 1.784 0.273 0.286 0.846 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 12 7.395 1.803 0.296 0.340 0.909 0.455 CB 1.249 12 residues pruned to eliminate duplicates Z: 13 8.439 1.786 0.235 0.363 1.000 0.583 CB 1.279 13 residues pruned to eliminate duplicates Z: 14 6.733 1.779 0.081 0.320 1.000 0.615 CB 1.184 14 residues pruned to eliminate duplicates Z: 24 11.419 1.864 0.324 0.355 0.913 0.652 CB 1.236 24 residues pruned to eliminate duplicates Z: 20 9.772 1.802 0.405 0.348 0.842 0.684 CB 1.241 20 residues pruned to eliminate duplicates Z: 26 11.649 1.811 0.352 0.348 0.920 0.560 CB 1.220 26 residues pruned to eliminate duplicates Z: 19 11.414 1.820 0.571 0.321 0.944 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 10 7.533 1.710 0.633 0.516 0.778 0.667 N 1.138 10 residues pruned to eliminate duplicates Z: 26 12.654 1.755 0.405 0.389 0.960 0.560 CB 1.203 26 residues pruned to eliminate duplicates Z: 30 12.739 1.792 0.323 0.396 0.897 0.552 CB 1.242 30 residues pruned to eliminate duplicates Z: 29 14.080 1.818 0.378 0.429 0.929 0.393 CB 1.232 52 residues pruned to eliminate duplicates 6 1.481 1.394 0.362 0.200 0.600 0.400 CB 0.831 ? 6 1.693 1.256 0.059 0.378 0.800 0.800 N 0.810 ? Z: 7 6.445 1.666 0.226 0.677 1.000 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 16 12.721 1.811 0.525 0.549 1.000 0.600 CB 1.134 16 residues pruned to eliminate duplicates Z: 6 2.266 1.367 0.009 0.383 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 27 14.128 1.853 0.618 0.488 0.808 0.654 CB 1.158 27 residues pruned to eliminate duplicates Z: 27 10.340 1.804 0.392 0.355 0.846 0.500 CB 1.116 27 residues pruned to eliminate duplicates Z: 20 14.572 1.950 0.516 0.496 0.895 0.684 CB 1.270 20 residues pruned to eliminate duplicates Z: 22 15.863 1.956 0.543 0.494 0.905 0.619 CB 1.275 22 residues pruned to eliminate duplicates Z: 29 13.678 1.822 0.473 0.457 0.893 0.607 CB 1.127 29 residues pruned to eliminate duplicates Z: 26 13.307 1.867 0.721 0.336 0.840 0.480 CB 1.180 26 residues pruned to eliminate duplicates Z: 23 12.780 1.910 0.457 0.451 0.864 0.545 CB 1.192 23 residues pruned to eliminate duplicates Z: 25 12.242 1.871 0.549 0.413 0.875 0.458 CB 1.079 25 residues pruned to eliminate duplicates Z: 27 14.282 1.918 0.574 0.435 0.885 0.577 CB 1.121 27 residues pruned to eliminate duplicates Z: 35 17.186 1.842 0.536 0.371 0.912 0.529 CB 1.313 35 residues pruned to eliminate duplicates Z: 19 12.981 1.868 0.342 0.389 1.000 0.611 CB 1.373 19 residues pruned to eliminate duplicates Z: 45 20.386 1.881 0.565 0.402 0.909 0.432 CB 1.274 45 residues pruned to eliminate duplicates Z: 50 24.079 1.914 0.426 0.509 0.939 0.673 CB 1.331 50 residues pruned to eliminate duplicates Z: 48 24.609 1.862 0.516 0.498 0.979 0.702 CB 1.302 48 residues pruned to eliminate duplicates Z: 28 20.492 1.901 0.499 0.619 0.926 0.630 CB 1.336 28 residues pruned to eliminate duplicates Z: 24 18.572 1.889 0.472 0.624 0.913 0.696 CB 1.357 24 residues pruned to eliminate duplicates Z: 22 18.732 1.914 0.538 0.559 0.952 0.714 CB 1.377 22 residues pruned to eliminate duplicates Z: 16 13.010 1.921 0.486 0.505 0.867 0.800 CB 1.351 16 residues pruned to eliminate duplicates Z: 28 21.740 1.896 0.400 0.667 0.926 0.852 CB 1.457 28 residues pruned to eliminate duplicates Z: 15 11.737 1.871 0.381 0.551 0.857 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 54 21.801 1.843 0.381 0.513 0.925 0.642 CB 1.256 54 residues pruned to eliminate duplicates Z: 49 25.371 1.919 0.450 0.514 0.979 0.667 CB 1.326 49 residues pruned to eliminate duplicates Z: 49 28.234 1.943 0.652 0.547 0.896 0.625 CB 1.353 49 residues pruned to eliminate duplicates Z: 25 24.139 1.962 0.608 0.637 0.875 0.708 CB 1.570 25 residues pruned to eliminate duplicates Z: 27 27.947 1.909 0.726 0.618 1.000 0.615 CB 1.488 27 residues pruned to eliminate duplicates Z: 38 19.312 1.809 0.557 0.514 0.892 0.622 CB 1.246 38 residues pruned to eliminate duplicates Z: 50 23.484 1.927 0.407 0.499 0.939 0.653 CB 1.319 50 residues pruned to eliminate duplicates Z: 25 26.483 1.956 0.669 0.699 0.958 0.792 CB 1.441 25 residues pruned to eliminate duplicates Z: 21 21.873 1.921 0.900 0.678 0.850 0.550 CB 1.338 21 residues pruned to eliminate duplicates Z: 26 27.824 1.933 0.831 0.656 0.920 0.520 CB 1.478 26 residues pruned to eliminate duplicates Z: 23 25.153 1.911 0.921 0.678 0.864 0.591 CB 1.436 23 residues pruned to eliminate duplicates Z: 28 26.666 1.929 0.717 0.660 0.963 0.815 CB 1.387 28 residues pruned to eliminate duplicates Z: 25 30.691 1.972 0.742 0.720 1.000 0.750 CB 1.495 25 residues pruned to eliminate duplicates Z: 23 23.123 1.905 0.881 0.646 0.864 0.591 CB 1.390 23 residues pruned to eliminate duplicates Z: 50 29.283 1.948 0.628 0.540 0.959 0.551 CB 1.322 50 residues pruned to eliminate duplicates Z: 29 23.175 1.922 0.616 0.635 0.929 0.571 CB 1.338 29 residues pruned to eliminate duplicates Z: 28 27.619 1.959 0.681 0.698 0.926 0.778 CB 1.455 28 residues pruned to eliminate duplicates Z: 28 25.909 1.918 0.569 0.715 0.963 0.667 CB 1.417 28 residues pruned to eliminate duplicates Z: 36 24.847 1.900 0.561 0.617 0.914 0.743 CB 1.387 36 residues pruned to eliminate duplicates Z: 55 26.666 1.894 0.399 0.579 0.889 0.722 CB 1.428 55 residues pruned to eliminate duplicates Z: 33 23.132 1.890 0.513 0.753 0.875 0.656 CB 1.304 33 residues pruned to eliminate duplicates Z: 11 8.596 1.853 0.340 0.698 0.800 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 50 26.306 1.886 0.495 0.609 0.918 0.551 CB 1.309 50 residues pruned to eliminate duplicates Z: 17 13.444 1.932 0.364 0.672 0.812 0.562 CB 1.339 17 residues pruned to eliminate duplicates Z: 16 12.836 2.006 0.205 0.698 0.933 0.667 CB 1.226 16 residues pruned to eliminate duplicates Z: 16 14.109 1.950 0.266 0.649 0.933 0.533 CB 1.375 16 residues pruned to eliminate duplicates Z: 13 12.610 1.950 0.064 0.809 1.000 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 15 15.069 1.990 0.149 0.709 0.929 0.643 CB 1.570 15 residues pruned to eliminate duplicates Z: 14 15.368 2.003 0.214 0.781 0.923 0.769 CB 1.482 14 residues pruned to eliminate duplicates Z: 16 14.639 1.909 0.379 0.693 0.933 0.600 CB 1.289 16 residues pruned to eliminate duplicates Z: 35 22.416 1.877 0.699 0.642 0.794 0.618 CB 1.329 35 residues pruned to eliminate duplicates Z: 23 14.101 1.904 0.449 0.544 0.818 0.545 CB 1.275 23 residues pruned to eliminate duplicates Z: 22 16.111 1.944 0.513 0.588 0.905 0.571 CB 1.214 22 residues pruned to eliminate duplicates Z: 19 14.851 1.962 0.241 0.704 0.944 0.667 CB 1.264 19 residues pruned to eliminate duplicates Z: 52 25.956 1.850 0.591 0.653 0.980 0.549 CB 1.092 52 residues pruned to eliminate duplicates Z: 7 4.316 1.861 0.120 0.580 0.833 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 41 21.381 1.884 0.493 0.607 0.875 0.575 CB 1.240 41 residues pruned to eliminate duplicates Z: 50 23.510 1.906 0.473 0.589 0.878 0.592 CB 1.252 50 residues pruned to eliminate duplicates Z: 53 24.952 1.902 0.469 0.616 0.885 0.673 CB 1.254 53 residues pruned to eliminate duplicates Z: 39 12.250 1.864 0.320 0.426 0.842 0.395 CB 1.035 39 residues pruned to eliminate duplicates Z: 25 15.566 1.899 0.349 0.598 0.958 0.667 CB 1.179 25 residues pruned to eliminate duplicates Z: 51 29.756 1.929 0.587 0.640 0.940 0.660 CB 1.283 51 residues pruned to eliminate duplicates Z: 21 15.176 1.936 0.527 0.577 0.950 0.550 CB 1.122 21 residues pruned to eliminate duplicates Z: 23 13.034 1.907 0.239 0.513 0.955 0.500 CB 1.215 23 residues pruned to eliminate duplicates Z: 20 6.354 1.810 0.174 0.301 0.947 0.368 CB 0.904 19 residues pruned to eliminate duplicates Z: 8 4.274 1.620 0.234 0.680 1.000 0.571 CB 0.684 Z: 6 7.232 1.691 0.751 0.640 1.000 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 6 6.839 1.696 0.603 0.669 1.000 0.400 CB 0.962 8 residues pruned to eliminate duplicates Z: 7 2.905 1.355 0.476 0.589 0.667 0.167 CB 0.817 6 residues pruned to eliminate duplicates Z: 6 4.107 1.707 0.295 0.267 0.800 0.400 CB 1.355 Z: 7 4.935 1.326 0.887 0.465 0.833 0.667 O 1.001 7 residues pruned to eliminate duplicates Z: 14 7.144 1.682 0.599 0.451 0.769 0.692 CB 1.007 14 residues pruned to eliminate duplicates Z: 16 6.793 1.704 0.629 0.368 0.733 0.667 CB 0.992 16 residues pruned to eliminate duplicates Z: 6 5.222 1.739 0.505 0.358 1.000 0.800 CB 1.039 8 residues pruned to eliminate duplicates Z: 6 4.615 1.639 0.609 0.328 0.800 0.200 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 2.321 1.288 0.180 0.418 1.000 0.400 N 0.744 6 residues pruned to eliminate duplicates Z: 14 10.220 1.807 0.551 0.483 0.846 0.385 CB 1.215 14 residues pruned to eliminate duplicates Z: 25 12.025 1.824 0.372 0.439 0.833 0.542 CB 1.253 25 residues pruned to eliminate duplicates Z: 14 9.936 1.792 0.454 0.449 0.846 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 19 10.368 1.726 0.529 0.500 0.778 0.500 CB 1.191 19 residues pruned to eliminate duplicates Z: 7 5.277 1.771 0.588 0.533 0.667 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 16 7.893 1.793 0.232 0.393 0.867 0.533 CB 1.192 16 residues pruned to eliminate duplicates Z: 15 9.703 1.854 0.267 0.506 0.929 0.643 CB 1.182 15 residues pruned to eliminate duplicates Z: 15 11.460 1.846 0.442 0.529 0.929 0.500 CB 1.204 15 residues pruned to eliminate duplicates Z: 6 3.926 1.476 0.418 0.738 1.000 0.400 CB 0.677 Z: 8 5.601 1.373 0.799 0.456 1.000 0.571 N 0.896 Z: 6 2.095 1.137 0.922 0.370 1.000 0.600 N 0.492 6 0.988 1.239 0.307 0.309 0.600 0.200 CA 0.562 ? Z: 6 4.355 1.484 0.413 0.388 0.800 0.600 N 1.307 Z: 6 2.069 1.408 0.264 0.350 0.600 0.200 N 1.020 12 residues pruned to eliminate duplicates Z: 14 6.365 1.929 0.096 0.338 0.769 0.538 CB 1.295 14 residues pruned to eliminate duplicates Z: 16 7.901 1.913 0.065 0.322 0.867 0.467 CB 1.404 16 residues pruned to eliminate duplicates Z: 14 9.028 1.905 0.067 0.411 1.000 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 19 7.452 1.824 0.056 0.303 0.889 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 16 10.478 1.922 0.165 0.427 0.933 0.600 CB 1.397 16 residues pruned to eliminate duplicates Z: 6 3.495 1.442 0.439 0.316 0.800 0.800 CA 1.154 5 residues pruned to eliminate duplicates Z: 7 6.906 1.867 0.530 0.339 0.833 0.333 N 1.412 8 residues pruned to eliminate duplicates Z: 6 3.345 1.343 0.916 0.214 0.800 0.200 N 1.017 6 residues pruned to eliminate duplicates Z: 19 16.360 1.843 0.738 0.527 0.944 0.556 CB 1.241 20 residues pruned to eliminate duplicates Z: 6 4.746 1.627 0.659 0.399 0.800 0.400 CA 1.093 6 residues pruned to eliminate duplicates Z: 17 13.775 1.818 0.645 0.511 0.875 0.625 CB 1.302 17 residues pruned to eliminate duplicates Z: 8 8.501 1.708 0.452 0.699 0.857 0.857 N 1.260 8 residues pruned to eliminate duplicates Z: 18 12.397 1.824 0.560 0.419 0.882 0.529 CB 1.303 18 residues pruned to eliminate duplicates Z: 13 13.785 1.842 0.706 0.600 0.917 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 21 11.175 1.733 0.463 0.407 0.900 0.600 CB 1.208 21 residues pruned to eliminate duplicates Z: 39 14.628 1.696 0.565 0.432 0.842 0.474 CB 1.139 39 residues pruned to eliminate duplicates Z: 21 12.068 1.808 0.450 0.480 0.900 0.650 CB 1.167 21 residues pruned to eliminate duplicates Z: 20 15.376 1.748 0.632 0.608 0.947 0.632 CB 1.178 19 residues pruned to eliminate duplicates Z: 6 2.584 1.635 0.009 0.323 0.600 0.400 N 1.418 6 residues pruned to eliminate duplicates Z: 33 13.727 1.768 0.549 0.434 0.875 0.688 CB 1.085 32 residues pruned to eliminate duplicates Z: 7 5.134 1.733 0.194 0.307 1.000 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 6 2.576 1.558 0.445 0.423 0.600 0.400 N 0.924 6 residues pruned to eliminate duplicates Z: 8 8.063 1.773 0.476 0.577 0.857 0.714 N 1.262 8 residues pruned to eliminate duplicates Z: 8 6.885 1.758 0.484 0.498 0.857 0.571 N 1.166 8 residues pruned to eliminate duplicates Z: 30 13.185 1.823 0.529 0.383 0.759 0.448 CB 1.312 30 residues pruned to eliminate duplicates Z: 22 15.390 1.949 0.333 0.503 0.952 0.619 CB 1.353 22 residues pruned to eliminate duplicates Z: 46 26.764 1.977 0.421 0.580 0.933 0.733 CB 1.409 46 residues pruned to eliminate duplicates Z: 12 5.898 1.823 0.182 0.419 0.727 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 47 25.430 1.940 0.534 0.540 0.913 0.674 CB 1.327 47 residues pruned to eliminate duplicates Z: 24 15.204 1.931 0.582 0.399 0.913 0.739 CB 1.265 24 residues pruned to eliminate duplicates Z: 21 15.774 1.911 0.621 0.436 0.950 0.550 CB 1.281 21 residues pruned to eliminate duplicates Z: 12 8.379 1.916 0.358 0.383 0.909 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 20 14.498 1.966 0.658 0.379 0.842 0.632 CB 1.378 20 residues pruned to eliminate duplicates Z: 24 13.670 1.896 0.613 0.333 0.826 0.478 CB 1.355 24 residues pruned to eliminate duplicates Z: 24 17.245 1.898 0.634 0.372 1.000 0.565 CB 1.329 24 residues pruned to eliminate duplicates Z: 20 18.518 1.982 0.698 0.478 0.947 0.632 CB 1.362 20 residues pruned to eliminate duplicates Z: 20 13.491 1.995 0.375 0.452 0.895 0.737 CB 1.324 20 residues pruned to eliminate duplicates Z: 21 11.519 1.940 0.427 0.283 0.900 0.600 CB 1.321 21 residues pruned to eliminate duplicates Z: 47 24.362 1.944 0.456 0.463 0.935 0.652 CB 1.409 47 residues pruned to eliminate duplicates Z: 20 14.061 1.987 0.509 0.352 0.895 0.684 CB 1.411 20 residues pruned to eliminate duplicates Z: 32 13.691 1.935 0.304 0.332 0.935 0.645 CB 1.252 32 residues pruned to eliminate duplicates Z: 33 14.654 1.892 0.360 0.319 0.938 0.531 CB 1.311 33 residues pruned to eliminate duplicates Z: 20 16.753 1.986 0.749 0.384 0.895 0.632 CB 1.400 20 residues pruned to eliminate duplicates Z: 31 16.633 1.944 0.410 0.371 0.933 0.633 CB 1.363 31 residues pruned to eliminate duplicates Z: 40 18.959 1.874 0.579 0.413 0.897 0.564 CB 1.252 40 residues pruned to eliminate duplicates Z: 56 32.484 1.942 0.519 0.555 0.964 0.709 CB 1.460 56 residues pruned to eliminate duplicates Z: 43 28.868 1.993 0.527 0.559 0.952 0.786 CB 1.451 43 residues pruned to eliminate duplicates Z: 51 30.998 1.970 0.487 0.535 0.980 0.720 CB 1.475 51 residues pruned to eliminate duplicates Z: 44 30.191 1.998 0.447 0.614 0.977 0.791 CB 1.464 44 residues pruned to eliminate duplicates Z: 47 26.000 1.970 0.397 0.519 0.957 0.696 CB 1.429 47 residues pruned to eliminate duplicates Z: 26 23.689 1.929 0.423 0.675 0.960 0.880 CB 1.531 26 residues pruned to eliminate duplicates Z: 29 18.814 1.931 0.505 0.460 0.929 0.571 N 1.372 29 residues pruned to eliminate duplicates Z: 20 12.897 1.747 0.637 0.467 0.789 0.579 CB 1.356 20 residues pruned to eliminate duplicates Z: 46 27.699 1.976 0.417 0.578 0.956 0.778 CB 1.431 46 residues pruned to eliminate duplicates Z: 46 25.395 1.969 0.474 0.509 0.911 0.667 CB 1.419 46 residues pruned to eliminate duplicates Z: 49 25.439 1.882 0.495 0.531 0.938 0.708 CB 1.350 49 residues pruned to eliminate duplicates Z: 29 24.001 1.911 0.477 0.667 0.929 0.750 CB 1.483 29 residues pruned to eliminate duplicates Z: 24 22.507 1.960 0.308 0.779 0.957 0.913 CB 1.496 24 residues pruned to eliminate duplicates Z: 18 16.569 1.957 0.347 0.640 0.882 0.765 CB 1.516 18 residues pruned to eliminate duplicates Z: 21 22.344 1.973 0.413 0.773 0.950 0.650 CB 1.481 21 residues pruned to eliminate duplicates Z: 27 17.324 1.892 0.268 0.726 0.885 0.808 CB 1.307 27 residues pruned to eliminate duplicates Z: 35 23.676 1.908 0.368 0.688 1.000 0.824 CB 1.309 35 residues pruned to eliminate duplicates Z: 22 23.310 1.865 0.499 0.707 1.000 0.762 CB 1.508 22 residues pruned to eliminate duplicates Z: 24 23.251 1.986 0.445 0.765 0.913 0.826 CB 1.462 24 residues pruned to eliminate duplicates Z: 28 21.758 1.976 0.282 0.603 0.963 0.704 CB 1.556 28 residues pruned to eliminate duplicates Z: 19 21.900 1.929 0.397 0.831 0.944 0.889 CB 1.524 19 residues pruned to eliminate duplicates Z: 53 28.824 1.939 0.429 0.585 0.923 0.731 CB 1.441 53 residues pruned to eliminate duplicates Z: 19 25.636 2.017 0.416 0.877 1.000 1.000 CB 1.537 19 residues pruned to eliminate duplicates Z: 54 27.723 1.933 0.444 0.521 0.906 0.623 CB 1.476 54 residues pruned to eliminate duplicates Z: 20 26.279 2.024 0.536 0.828 0.947 0.842 CB 1.542 20 residues pruned to eliminate duplicates Z: 19 24.903 2.059 0.402 0.836 0.944 0.889 CB 1.611 19 residues pruned to eliminate duplicates Z: 23 25.295 1.978 0.500 0.810 0.955 0.864 CB 1.453 23 residues pruned to eliminate duplicates Z: 56 27.380 1.897 0.492 0.568 0.909 0.709 CB 1.344 56 residues pruned to eliminate duplicates Z: 47 31.412 1.963 0.604 0.616 0.935 0.739 CB 1.409 47 residues pruned to eliminate duplicates Z: 21 26.699 1.933 0.509 0.941 1.000 0.850 CB 1.422 21 residues pruned to eliminate duplicates Z: 25 24.980 1.983 0.587 0.754 0.875 0.792 CB 1.476 25 residues pruned to eliminate duplicates Z: 26 23.834 1.939 0.592 0.732 0.840 0.720 CB 1.492 26 residues pruned to eliminate duplicates Z: 11 5.277 1.652 0.378 0.456 0.800 0.400 CB 0.958 11 residues pruned to eliminate duplicates Z: 28 25.450 1.908 0.721 0.696 0.963 0.704 CB 1.295 28 residues pruned to eliminate duplicates Z: 19 13.811 1.954 0.405 0.456 0.889 0.556 CB 1.394 19 residues pruned to eliminate duplicates Z: 19 13.746 1.867 0.501 0.509 0.944 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 21 14.230 1.911 0.491 0.482 0.850 0.500 CB 1.338 21 residues pruned to eliminate duplicates Z: 20 15.752 1.852 0.404 0.617 1.000 0.842 CB 1.244 20 residues pruned to eliminate duplicates Z: 11 14.684 1.843 0.527 0.850 1.000 0.900 CB 1.222 11 residues pruned to eliminate duplicates Z: 18 14.256 1.904 0.427 0.527 0.941 0.529 CB 1.317 19 residues pruned to eliminate duplicates Z: 11 15.791 1.937 0.505 0.901 1.000 0.800 CB 1.223 10 residues pruned to eliminate duplicates Z: 13 14.136 1.863 0.437 0.730 1.000 0.583 CB 1.239 13 residues pruned to eliminate duplicates Z: 18 17.686 1.949 0.564 0.511 1.000 0.529 CB 1.391 17 residues pruned to eliminate duplicates Z: 9 5.496 1.623 0.527 0.359 0.875 0.250 N 1.042 6 residues pruned to eliminate duplicates Z: 6 3.911 1.308 0.699 0.233 1.000 0.400 N 1.074 Z: 6 3.460 1.418 0.397 0.458 0.800 0.800 N 1.019 6 residues pruned to eliminate duplicates Z: 12 8.423 1.838 0.369 0.268 0.909 0.545 CB 1.446 12 residues pruned to eliminate duplicates Z: 23 10.667 1.775 0.385 0.314 1.000 0.591 CB 1.137 27 residues pruned to eliminate duplicates Z: 6 2.481 1.582 -0.066 0.470 0.800 0.400 CB 0.968 Z: 7 3.070 1.346 0.356 0.320 0.833 0.500 N 1.005 4 residues pruned to eliminate duplicates Z: 9 5.858 1.257 0.712 0.541 1.000 0.875 O 0.925 9 residues pruned to eliminate duplicates Z: 16 9.235 1.817 0.630 0.457 0.933 0.667 CB 0.902 16 residues pruned to eliminate duplicates Z: 12 12.135 1.738 0.842 0.530 0.909 0.636 CB 1.221 12 residues pruned to eliminate duplicates Z: 22 14.566 1.810 0.624 0.480 0.905 0.571 CB 1.219 31 residues pruned to eliminate duplicates Z: 12 10.558 1.807 0.738 0.538 1.000 0.727 CB 0.976 12 residues pruned to eliminate duplicates Z: 10 14.531 1.905 0.890 0.660 1.000 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 10 12.949 1.869 0.914 0.675 0.889 0.778 CB 1.156 10 residues pruned to eliminate duplicates Z: 25 10.719 1.787 0.464 0.443 0.875 0.625 CB 1.013 26 residues pruned to eliminate duplicates Z: 16 13.262 1.772 0.311 0.837 1.000 0.933 CB 1.102 16 residues pruned to eliminate duplicates Z: 6 5.713 1.844 0.539 0.700 1.000 0.400 CB 0.750 6 residues pruned to eliminate duplicates Z: 13 13.262 1.757 0.289 0.783 1.000 0.583 CB 1.317 13 residues pruned to eliminate duplicates Z: 29 20.183 1.870 0.274 0.764 1.000 0.857 CB 1.266 29 residues pruned to eliminate duplicates Z: 15 21.163 1.856 0.723 0.915 1.000 0.857 CB 1.250 15 residues pruned to eliminate duplicates Z: 24 19.059 1.805 0.833 0.646 0.913 0.826 CB 1.148 24 residues pruned to eliminate duplicates Z: 14 20.752 1.894 0.713 0.844 0.923 0.769 CB 1.430 14 residues pruned to eliminate duplicates Z: 18 20.580 1.897 0.474 0.909 1.000 0.941 CB 1.266 18 residues pruned to eliminate duplicates Z: 18 18.042 1.769 0.574 0.734 0.882 0.647 CB 1.444 18 residues pruned to eliminate duplicates Z: 14 17.888 1.870 0.751 0.671 0.923 0.615 N 1.402 14 residues pruned to eliminate duplicates Z: 14 16.913 1.750 0.913 0.667 0.923 0.538 CB 1.301 14 residues pruned to eliminate duplicates Z: 18 15.980 1.806 0.586 0.742 0.824 0.647 N 1.323 18 residues pruned to eliminate duplicates Z: 15 19.270 1.843 0.816 0.706 0.857 0.643 CB 1.488 15 residues pruned to eliminate duplicates Z: 14 25.269 1.900 0.716 0.860 1.000 0.846 N 1.580 14 residues pruned to eliminate duplicates Z: 15 17.883 1.889 0.761 0.745 0.857 0.643 N 1.346 15 residues pruned to eliminate duplicates Z: 16 17.723 1.864 0.678 0.712 0.867 0.733 N 1.394 16 residues pruned to eliminate duplicates Z: 24 20.520 1.853 0.498 0.752 0.870 0.478 CB 1.415 19 residues pruned to eliminate duplicates Z: 20 26.243 1.899 0.586 0.908 1.000 0.789 CB 1.420 20 residues pruned to eliminate duplicates Z: 24 18.839 1.824 0.562 0.640 0.870 0.522 CB 1.391 28 residues pruned to eliminate duplicates Z: 19 24.559 1.859 0.758 0.830 0.944 0.667 CB 1.410 19 residues pruned to eliminate duplicates Z: 21 24.098 1.889 0.630 0.800 0.900 0.650 CB 1.495 21 residues pruned to eliminate duplicates Z: 22 20.421 1.871 0.565 0.666 0.905 0.571 CB 1.442 22 residues pruned to eliminate duplicates Z: 27 21.385 1.807 0.637 0.726 0.846 0.577 CB 1.366 27 residues pruned to eliminate duplicates Z: 45 15.786 1.741 0.491 0.510 0.864 0.568 CB 1.051 45 residues pruned to eliminate duplicates Z: 33 24.777 1.808 0.544 0.791 0.969 0.656 CB 1.254 33 residues pruned to eliminate duplicates Z: 14 9.750 1.657 0.136 0.730 0.923 0.769 CB 1.266 14 residues pruned to eliminate duplicates Z: 19 11.524 1.601 0.326 0.698 0.833 0.611 CB 1.282 19 residues pruned to eliminate duplicates Z: 31 17.851 1.685 0.377 0.689 1.000 0.600 CB 1.181 31 residues pruned to eliminate duplicates Z: 37 23.783 1.787 0.523 0.757 0.944 0.583 CB 1.226 37 residues pruned to eliminate duplicates Z: 11 13.952 1.545 0.798 0.753 1.000 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 13.689 1.745 0.288 0.898 1.000 0.900 N 1.378 11 residues pruned to eliminate duplicates Z: 14 11.738 1.725 0.263 0.778 0.923 0.923 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 11.520 1.684 0.549 0.786 0.900 0.700 CB 1.207 11 residues pruned to eliminate duplicates Z: 33 30.430 1.824 0.689 0.827 0.969 0.656 CB 1.358 34 residues pruned to eliminate duplicates Z: 7 5.424 1.813 0.500 0.361 0.833 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 6.667 1.804 0.296 0.307 0.875 0.250 CB 1.428 6 residues pruned to eliminate duplicates Z: 6 2.335 1.444 -0.021 0.316 0.800 0.400 N 1.132 6 residues pruned to eliminate duplicates Z: 15 10.660 1.891 0.508 0.400 0.929 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 21 11.376 1.791 0.592 0.368 0.900 0.450 CB 1.141 20 residues pruned to eliminate duplicates Z: 8 4.019 1.272 1.095 0.179 0.857 0.429 O 0.979 8 residues pruned to eliminate duplicates Z: 21 12.964 1.743 0.646 0.427 1.000 0.450 CB 1.090 21 residues pruned to eliminate duplicates Z: 6 5.182 1.530 1.144 0.371 0.800 0.800 O 1.014 6 residues pruned to eliminate duplicates Z: 18 11.421 1.785 0.883 0.411 0.882 0.471 CB 1.025 18 residues pruned to eliminate duplicates Z: 21 8.497 1.732 0.562 0.343 0.850 0.650 CB 0.980 21 residues pruned to eliminate duplicates Z: 19 10.665 1.819 0.699 0.433 0.889 0.611 CB 0.980 19 residues pruned to eliminate duplicates Z: 13 6.308 1.818 0.608 0.452 0.833 0.667 CB 0.785 13 residues pruned to eliminate duplicates Z: 15 10.744 1.844 0.828 0.389 0.929 0.429 CB 1.031 15 residues pruned to eliminate duplicates Z: 20 10.834 1.836 0.590 0.386 0.842 0.474 CB 1.141 20 residues pruned to eliminate duplicates Z: 16 8.486 1.769 0.513 0.425 0.867 0.467 CB 1.021 16 residues pruned to eliminate duplicates Z: 7 4.332 1.639 0.502 0.433 0.833 0.500 CB 0.924 7 residues pruned to eliminate duplicates Z: 13 9.869 1.796 0.467 0.373 0.917 0.667 CB 1.351 14 residues pruned to eliminate duplicates Z: 9 4.896 1.380 0.354 0.537 0.875 0.625 CB 1.020 9 residues pruned to eliminate duplicates Z: 9 8.160 1.868 0.353 0.423 0.875 0.750 CB 1.414 9 residues pruned to eliminate duplicates Z: 10 6.842 1.776 0.097 0.376 0.889 0.556 CB 1.505 10 residues pruned to eliminate duplicates Z: 14 6.518 1.724 0.269 0.349 0.846 0.615 CB 1.151 14 residues pruned to eliminate duplicates 682 residues left after pruning, divided into chains as follows: A: 32 B: 20 C: 6 D: 8 E: 10 F: 8 G: 28 H: 18 I: 10 J: 27 K: 27 L: 94 M: 25 N: 7 O: 83 P: 6 Q: 9 R: 6 S: 18 T: 41 U: 85 V: 23 W: 56 X: 22 Y: 13 CC for partial structure against native data = 32.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.495, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.684, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3185 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 789 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.217 2.105 0.673 0.669 1.000 0.750 CB 1.307 B: 21 33.535 1.979 0.526 0.947 1.000 0.900 CB 1.715 C: 10 11.662 1.978 0.675 0.560 0.889 0.444 CB 1.245 9 residues pruned to eliminate duplicates D: 23 28.328 1.882 0.384 0.929 1.000 0.818 O 1.623 23 residues pruned to eliminate duplicates E: 20 23.659 1.929 0.600 0.911 1.000 0.947 CB 1.246 F: 20 20.350 1.924 0.541 0.917 0.947 0.895 CB 1.173 20 residues pruned to eliminate duplicates G: 24 30.866 1.871 0.521 0.911 1.000 0.870 CB 1.603 21 residues pruned to eliminate duplicates H: 12 10.120 1.908 0.685 0.490 0.818 0.636 CB 1.171 12 residues pruned to eliminate duplicates I: 22 34.041 1.947 0.690 0.929 1.000 1.000 CB 1.580 22 residues pruned to eliminate duplicates J: 21 23.853 1.727 0.766 0.891 1.000 0.650 CB 1.257 K: 10 11.583 1.921 0.630 0.654 1.000 1.000 CB 1.068 L: 8 10.028 1.967 0.578 0.546 0.857 0.714 CB 1.361 M: 10 13.202 1.924 0.505 0.907 1.000 1.000 CB 1.080 N: 15 8.097 1.912 0.071 0.378 0.857 0.500 CB 1.404 O: 19 20.336 1.898 0.444 0.935 1.000 0.944 CB 1.218 P: 13 19.511 1.953 0.572 0.895 1.000 0.667 CB 1.316 13 residues pruned to eliminate duplicates Q: 9 10.549 1.728 0.336 0.790 0.875 0.750 CB 1.430 7 residues pruned to eliminate duplicates R: 20 20.420 1.821 0.490 0.888 1.000 0.737 CB 1.244 20 residues pruned to eliminate duplicates S: 13 7.795 1.877 0.217 0.456 0.833 0.500 CB 1.237 T: 13 14.371 1.746 0.604 0.848 0.917 0.750 CB 1.199 U: 9 7.006 1.801 0.475 0.569 0.750 0.500 CB 1.163 9 residues pruned to eliminate duplicates V: 9 11.563 1.782 0.818 0.522 1.000 0.500 N 1.235 W: 10 5.006 1.860 0.228 0.277 0.778 0.444 CB 1.209 10 residues pruned to eliminate duplicates X: 15 6.645 1.735 0.253 0.305 0.929 0.571 CB 1.094 Y: 7 3.924 1.844 -0.109 0.538 0.833 0.833 CB 1.127 Z: 8 10.878 1.750 1.164 0.760 0.857 0.857 CB 1.006 Z: 11 10.982 1.894 0.980 0.584 1.000 0.700 CB 0.854 11 residues pruned to eliminate duplicates Z: 6 8.072 1.594 0.995 0.594 0.800 0.600 CB 1.298 Z: 6 11.823 1.892 0.745 0.762 1.000 0.800 N 1.269 6 residues pruned to eliminate duplicates Z: 20 21.394 1.901 0.423 0.910 1.000 0.842 CB 1.287 20 residues pruned to eliminate duplicates Z: 6 6.276 1.975 -0.094 0.522 1.000 0.400 CB 1.536 6 residues pruned to eliminate duplicates Z: 8 5.347 1.737 0.227 0.623 0.714 0.714 N 1.182 Z: 11 8.752 1.747 0.513 0.451 0.900 0.600 CB 1.223 Z: 21 23.945 1.810 0.633 0.913 1.000 0.750 CB 1.283 21 residues pruned to eliminate duplicates Z: 20 7.325 1.690 0.365 0.405 0.895 0.579 CB 0.899 Z: 6 2.230 1.727 0.821 0.440 0.600 0.400 CB 0.562 Z: 15 7.970 1.820 0.414 0.527 0.857 0.714 CB 0.939 15 residues pruned to eliminate duplicates Z: 11 12.763 1.804 0.268 0.884 1.000 0.900 CB 1.275 11 residues pruned to eliminate duplicates Z: 15 7.937 1.872 0.124 0.374 0.929 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 53 36.466 1.986 0.586 0.643 0.981 0.808 CB 1.432 35 residues pruned to eliminate duplicates Z: 22 23.918 1.912 0.323 0.880 0.952 0.667 CB 1.571 22 residues pruned to eliminate duplicates Z: 23 15.340 1.800 0.781 0.465 0.864 0.545 CB 1.224 8 residues pruned to eliminate duplicates Z: 20 24.172 1.793 0.863 0.859 0.947 0.526 CB 1.289 21 residues pruned to eliminate duplicates Z: 16 26.566 1.989 0.383 0.948 1.000 0.933 CA 1.722 16 residues pruned to eliminate duplicates Z: 21 22.863 1.853 0.570 0.915 1.000 0.850 CB 1.241 21 residues pruned to eliminate duplicates Z: 22 26.242 1.930 0.341 0.914 1.000 0.952 CB 1.565 22 residues pruned to eliminate duplicates Z: 10 14.577 1.896 0.516 0.870 1.000 0.889 CB 1.235 10 residues pruned to eliminate duplicates Z: 12 11.199 1.723 0.374 0.748 1.000 0.818 CB 1.143 12 residues pruned to eliminate duplicates Z: 10 10.555 1.892 0.530 0.870 0.889 0.889 CB 0.997 10 residues pruned to eliminate duplicates Z: 19 23.982 1.940 0.797 0.918 1.000 0.778 CB 1.143 19 residues pruned to eliminate duplicates Z: 20 25.177 1.861 0.622 0.908 1.000 0.789 CB 1.359 20 residues pruned to eliminate duplicates Z: 11 8.286 1.926 0.193 0.507 0.900 0.500 CB 1.258 10 residues pruned to eliminate duplicates Z: 12 10.382 1.690 0.782 0.515 0.909 0.727 CB 1.126 Z: 10 13.507 1.879 0.300 0.839 1.000 0.667 N 1.376 10 residues pruned to eliminate duplicates Z: 22 26.070 1.800 0.765 0.848 0.952 0.619 CB 1.395 20 residues pruned to eliminate duplicates Z: 15 6.890 1.940 0.295 0.347 0.714 0.429 CB 1.212 Z: 6 4.838 1.886 0.017 0.850 1.000 0.800 CB 0.835 6 residues pruned to eliminate duplicates Z: 18 8.642 1.695 0.669 0.354 0.824 0.471 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 6.766 1.755 0.013 0.800 0.900 0.800 CB 1.028 Z: 48 28.552 1.972 0.469 0.520 0.957 0.660 CB 1.472 48 residues pruned to eliminate duplicates Z: 6 4.363 1.638 0.252 0.486 0.800 0.600 N 1.207 Z: 18 19.702 1.883 0.626 0.848 0.882 0.824 CB 1.312 17 residues pruned to eliminate duplicates Z: 15 9.395 1.943 0.174 0.468 1.000 0.500 CB 1.137 Z: 7 3.733 1.012 0.818 0.736 1.000 0.500 O 0.670 Z: 12 3.694 1.568 0.645 0.218 0.545 0.273 O 1.103 Z: 10 13.174 1.855 0.586 0.860 0.889 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 8 11.536 1.871 0.574 0.554 1.000 0.714 CA 1.405 Z: 14 5.403 1.584 0.238 0.255 0.846 0.385 CB 1.195 14 residues pruned to eliminate duplicates Z: 21 24.514 1.912 0.657 0.858 0.950 0.650 CB 1.341 20 residues pruned to eliminate duplicates Z: 21 15.570 1.934 0.635 0.401 0.900 0.550 CB 1.358 21 residues pruned to eliminate duplicates Z: 8 2.739 1.765 0.009 0.427 0.714 0.286 CB 0.877 7 residues pruned to eliminate duplicates Z: 17 8.976 1.781 0.413 0.309 0.938 0.562 CB 1.175 Z: 13 22.590 2.022 0.750 0.862 1.000 0.750 CB 1.353 14 residues pruned to eliminate duplicates Z: 25 13.096 1.724 0.665 0.528 0.792 0.500 CB 1.144 11 residues pruned to eliminate duplicates Z: 8 9.371 1.685 0.667 0.612 0.857 0.571 N 1.322 Z: 9 15.006 1.851 0.545 0.902 1.000 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 19 13.485 1.839 0.624 0.438 0.944 0.611 CB 1.202 18 residues pruned to eliminate duplicates Z: 7 2.571 1.705 0.519 0.363 0.500 0.333 CB 0.939 Z: 20 21.310 1.918 0.537 0.913 1.000 1.000 CB 1.174 20 residues pruned to eliminate duplicates Z: 20 25.301 1.843 0.871 0.928 0.947 0.842 CB 1.244 20 residues pruned to eliminate duplicates Z: 13 6.449 1.918 -0.010 0.325 0.917 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 8 6.837 1.650 0.791 0.539 0.857 0.429 N 0.982 Z: 11 4.707 1.603 0.235 0.420 0.900 0.500 CB 0.908 Z: 6 3.266 1.593 0.476 0.444 0.600 0.600 CB 1.096 Z: 22 23.332 1.814 0.281 0.932 1.000 0.952 CB 1.529 22 residues pruned to eliminate duplicates Z: 10 6.991 1.640 0.528 0.394 0.778 0.222 O 1.337 Z: 11 10.059 1.872 -0.057 0.905 1.000 0.900 CB 1.282 Z: 21 17.506 1.820 0.298 0.908 0.950 0.900 CB 1.239 21 residues pruned to eliminate duplicates Z: 16 6.715 1.744 0.457 0.388 0.867 0.400 CB 0.887 16 residues pruned to eliminate duplicates Z: 39 25.404 1.922 0.592 0.552 0.895 0.684 CB 1.430 39 residues pruned to eliminate duplicates Z: 45 28.131 1.985 0.483 0.533 0.932 0.682 CB 1.496 45 residues pruned to eliminate duplicates Z: 24 13.386 1.772 0.718 0.469 0.826 0.652 CB 1.146 20 residues pruned to eliminate duplicates Z: 26 15.302 1.905 0.531 0.458 0.880 0.520 CB 1.245 15 residues pruned to eliminate duplicates Z: 7 3.462 1.834 0.220 0.566 0.833 0.667 CB 0.711 Z: 16 8.144 1.769 0.257 0.486 0.933 0.800 CB 1.028 7 residues pruned to eliminate duplicates Z: 18 17.761 1.775 0.393 0.893 1.000 0.824 CB 1.251 18 residues pruned to eliminate duplicates Z: 10 8.178 1.744 0.184 0.407 1.000 0.556 CB 1.455 Z: 22 35.848 1.937 0.817 0.907 1.000 0.857 CB 1.580 24 residues pruned to eliminate duplicates Z: 10 11.789 1.821 0.646 0.491 1.000 0.556 CB 1.323 19 residues pruned to eliminate duplicates Z: 12 13.271 1.743 0.694 0.623 0.909 0.909 CB 1.328 12 residues pruned to eliminate duplicates Z: 7 4.044 1.602 0.279 0.338 0.833 0.500 CB 1.155 Z: 19 14.971 1.820 0.812 0.512 0.833 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 13 8.628 2.034 0.325 0.473 0.833 0.667 CB 1.140 15 residues pruned to eliminate duplicates Z: 10 10.810 1.920 0.630 0.491 0.889 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 21 35.154 2.030 0.602 0.943 1.000 1.000 CB 1.676 21 residues pruned to eliminate duplicates Z: 12 4.920 1.731 0.409 0.222 0.727 0.182 CB 1.159 Z: 9 9.342 1.988 0.278 0.672 1.000 0.500 CB 1.109 9 residues pruned to eliminate duplicates Z: 20 20.411 1.888 0.567 0.926 1.000 0.895 CB 1.110 20 residues pruned to eliminate duplicates Z: 14 8.165 1.792 0.359 0.463 1.000 0.615 CB 0.966 11 residues pruned to eliminate duplicates Z: 18 13.571 1.755 0.898 0.873 0.824 0.471 CB 0.874 18 residues pruned to eliminate duplicates Z: 7 5.471 1.621 0.338 0.603 0.833 0.667 CB 1.120 Z: 23 31.375 1.891 0.784 0.887 0.955 0.636 CB 1.498 23 residues pruned to eliminate duplicates Z: 11 8.607 1.691 0.385 0.834 0.900 0.800 CB 0.968 11 residues pruned to eliminate duplicates Z: 12 3.875 1.607 0.267 0.317 0.818 0.545 CB 0.859 Z: 9 7.694 1.832 0.384 0.659 0.875 0.625 CB 1.058 9 residues pruned to eliminate duplicates Z: 6 3.233 1.220 0.883 0.469 0.800 0.600 CB 0.812 Z: 9 9.020 1.915 0.516 0.589 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 35 13.600 1.784 0.393 0.357 0.941 0.647 CB 1.163 34 residues pruned to eliminate duplicates Z: 6 7.678 1.709 0.251 0.775 1.000 1.000 CB 1.260 Z: 7 4.936 1.632 0.611 0.438 0.667 0.667 CB 1.226 Z: 22 22.266 1.884 0.642 0.903 0.952 0.762 CB 1.176 20 residues pruned to eliminate duplicates Z: 10 6.478 1.668 0.840 0.438 0.556 0.556 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 7.323 1.803 0.387 0.559 0.857 0.857 CB 1.219 8 residues pruned to eliminate duplicates Z: 8 6.154 1.534 0.678 0.573 0.857 0.571 N 0.982 Z: 18 12.008 1.854 0.482 0.580 0.882 0.471 CB 1.112 8 residues pruned to eliminate duplicates Z: 26 15.095 1.904 0.505 0.464 0.960 0.640 CB 1.139 26 residues pruned to eliminate duplicates Z: 8 2.680 1.604 0.219 0.090 0.714 0.571 CB 1.230 Z: 7 4.719 1.525 0.388 0.472 0.833 0.500 O 1.124 7 residues pruned to eliminate duplicates Z: 35 17.806 1.781 0.511 0.432 0.971 0.441 CB 1.254 32 residues pruned to eliminate duplicates Z: 11 5.666 1.717 0.231 0.575 0.900 0.700 CB 0.877 11 residues pruned to eliminate duplicates Z: 17 10.079 1.629 0.460 0.510 0.938 0.625 CB 1.120 17 residues pruned to eliminate duplicates Z: 26 12.321 1.830 0.441 0.395 0.800 0.560 CB 1.305 26 residues pruned to eliminate duplicates Z: 23 9.950 1.749 0.588 0.285 0.864 0.455 CB 1.126 23 residues pruned to eliminate duplicates Z: 11 4.157 1.507 0.657 0.552 0.900 0.600 CB 0.556 Z: 24 6.580 1.730 0.059 0.335 0.913 0.652 CB 0.982 6 residues pruned to eliminate duplicates Z: 22 33.974 1.934 0.817 0.914 0.952 0.857 CB 1.567 22 residues pruned to eliminate duplicates Z: 6 3.131 1.593 0.574 0.497 0.800 0.800 CB 0.700 Z: 6 2.817 1.522 0.262 0.449 0.800 0.600 CA 0.863 Z: 7 5.465 1.773 0.380 0.616 0.833 0.667 CB 0.981 3 residues pruned to eliminate duplicates Z: 12 5.647 1.546 0.456 0.371 0.727 0.455 N 1.195 Z: 16 6.661 1.660 0.266 0.382 0.800 0.400 CB 1.160 Z: 19 7.012 1.763 0.420 0.449 0.722 0.444 CB 0.963 5 residues pruned to eliminate duplicates Z: 16 15.680 1.830 0.261 0.922 1.000 1.000 CB 1.234 16 residues pruned to eliminate duplicates Z: 18 11.680 1.814 0.527 0.462 0.941 0.647 CB 1.129 9 residues pruned to eliminate duplicates Z: 21 27.430 1.937 0.600 0.924 1.000 0.700 CB 1.390 21 residues pruned to eliminate duplicates Z: 10 4.678 1.662 0.208 0.357 0.667 0.556 O 1.360 7 residues pruned to eliminate duplicates Z: 6 2.658 1.457 0.449 0.513 0.800 0.400 CB 0.695 Z: 9 4.769 1.515 0.429 0.386 0.875 0.875 CB 1.005 Z: 10 7.795 1.596 0.747 0.482 1.000 0.778 CB 0.949 11 residues pruned to eliminate duplicates Z: 7 4.418 1.526 0.035 0.606 0.833 0.833 O 1.238 6 residues pruned to eliminate duplicates Z: 21 23.068 1.893 0.530 0.853 0.950 0.900 CB 1.385 21 residues pruned to eliminate duplicates Z: 17 6.089 1.696 0.600 0.372 0.750 0.438 CB 0.858 17 residues pruned to eliminate duplicates Z: 7 5.998 1.758 0.395 0.711 1.000 0.667 CB 0.824 Z: 6 6.024 1.483 1.135 0.380 0.800 0.400 C 1.209 Z: 13 9.953 1.684 0.363 0.530 0.917 0.583 N 1.326 6 residues pruned to eliminate duplicates Z: 22 35.998 1.962 0.838 0.891 0.952 0.714 CB 1.645 22 residues pruned to eliminate duplicates Z: 14 6.688 1.576 0.321 0.407 0.846 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 20 30.090 1.928 0.963 0.928 0.947 0.789 CB 1.348 22 residues pruned to eliminate duplicates Z: 12 17.802 1.799 0.551 0.869 1.000 0.636 N 1.405 11 residues pruned to eliminate duplicates Z: 11 11.614 1.838 0.492 0.584 0.900 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 12 4.249 1.548 0.277 0.333 0.727 0.364 CB 1.070 Z: 20 20.514 1.755 0.660 0.865 1.000 0.579 CB 1.184 20 residues pruned to eliminate duplicates Z: 21 11.057 1.827 0.321 0.380 0.950 0.700 CB 1.225 21 residues pruned to eliminate duplicates Z: 12 11.548 1.858 -0.002 0.872 1.000 0.727 CB 1.369 11 residues pruned to eliminate duplicates Z: 7 2.598 1.765 0.155 0.244 0.833 0.667 CB 0.839 7 residues pruned to eliminate duplicates Z: 12 4.700 1.650 0.188 0.454 0.727 0.455 CB 1.043 Z: 6 5.933 1.625 0.661 0.558 0.800 0.600 CA 1.161 6 residues pruned to eliminate duplicates Z: 10 11.237 1.719 0.376 0.906 0.889 0.778 N 1.267 10 residues pruned to eliminate duplicates Z: 26 11.355 1.817 0.399 0.491 0.840 0.640 CB 1.073 26 residues pruned to eliminate duplicates Z: 14 8.790 1.695 0.382 0.352 1.000 0.538 CB 1.221 14 residues pruned to eliminate duplicates Z: 6 5.193 1.617 0.296 0.432 0.800 0.400 N 1.486 Z: 12 16.961 1.809 0.453 0.894 1.000 0.818 CA 1.396 12 residues pruned to eliminate duplicates Z: 8 10.603 1.835 0.444 0.852 1.000 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 5.723 1.848 0.296 0.528 0.800 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 9 10.801 1.867 0.171 0.880 1.000 1.000 CA 1.266 9 residues pruned to eliminate duplicates Z: 8 5.065 1.788 0.077 0.447 1.000 0.857 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 2.457 1.695 0.230 0.250 0.667 0.500 CB 0.963 Z: 8 8.801 1.722 0.420 0.714 1.000 1.000 CB 1.121 15 residues pruned to eliminate duplicates Z: 7 3.580 1.640 0.864 0.197 0.667 0.500 CB 1.029 Z: 8 3.776 1.726 0.262 0.447 0.714 0.714 CB 0.969 Z: 8 6.635 1.716 0.230 0.685 1.000 0.714 CB 1.003 8 residues pruned to eliminate duplicates Z: 9 11.177 1.917 0.306 0.892 1.000 1.000 CB 1.134 9 residues pruned to eliminate duplicates Z: 20 7.399 1.756 0.361 0.364 0.789 0.526 CB 1.041 19 residues pruned to eliminate duplicates Z: 21 24.384 1.902 0.591 0.911 0.950 0.850 CB 1.345 21 residues pruned to eliminate duplicates Z: 19 6.708 1.643 0.321 0.400 0.722 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 11 8.472 1.725 0.298 0.572 1.000 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 6 5.191 1.393 0.323 0.674 1.000 0.600 CB 1.073 Z: 13 6.615 1.683 0.374 0.294 0.750 0.333 O 1.388 12 residues pruned to eliminate duplicates Z: 26 12.490 1.901 0.554 0.460 0.800 0.520 CB 1.102 26 residues pruned to eliminate duplicates Z: 6 4.321 1.430 0.840 0.772 0.800 0.800 CB 0.722 Z: 7 4.063 1.698 0.140 0.505 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 6 6.024 1.660 0.382 0.672 0.800 0.800 CB 1.252 Z: 20 22.126 1.833 0.668 0.904 0.947 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 10 10.085 1.800 0.529 0.427 0.889 0.556 N 1.483 10 residues pruned to eliminate duplicates Z: 13 9.402 1.887 0.178 0.448 0.917 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 14 7.842 1.806 0.411 0.401 0.769 0.462 CB 1.231 14 residues pruned to eliminate duplicates Z: 7 3.451 1.698 0.063 0.527 0.833 0.333 CB 0.912 7 residues pruned to eliminate duplicates Z: 14 7.186 1.714 0.711 0.374 0.769 0.538 CB 1.011 9 residues pruned to eliminate duplicates Z: 11 5.055 1.752 0.186 0.395 0.700 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 21 10.905 1.915 0.420 0.375 0.950 0.600 CB 1.079 21 residues pruned to eliminate duplicates Z: 13 5.983 1.708 0.472 0.364 0.833 0.583 CB 0.954 Z: 9 6.132 1.648 0.351 0.436 0.750 0.500 CA 1.387 Z: 8 3.071 1.560 0.243 0.434 0.857 0.714 CB 0.748 Z: 33 16.884 1.817 0.430 0.449 0.938 0.531 CB 1.291 37 residues pruned to eliminate duplicates Z: 7 2.580 1.678 0.281 0.249 0.500 0.333 CA 1.309 Z: 6 2.378 1.371 0.285 0.586 0.800 0.600 CB 0.695 6 residues pruned to eliminate duplicates 6 1.921 1.649 0.198 0.272 0.600 0.200 CB 0.938 ? Z: 12 7.434 1.710 0.528 0.363 0.818 0.545 CB 1.214 Z: 6 4.974 1.670 0.368 0.631 1.000 0.600 CB 0.860 Z: 20 17.728 1.811 0.631 0.836 0.947 0.421 CB 1.088 20 residues pruned to eliminate duplicates Z: 23 7.986 1.768 0.176 0.343 0.909 0.500 CB 1.069 25 residues pruned to eliminate duplicates Z: 11 4.873 1.805 0.066 0.395 0.900 0.400 CB 0.995 11 residues pruned to eliminate duplicates Z: 11 5.909 1.595 0.653 0.358 0.700 0.400 CB 1.181 Z: 27 14.467 1.851 0.487 0.454 0.923 0.462 CB 1.170 27 residues pruned to eliminate duplicates 6 0.596 1.213 1.293 0.296 0.800 0.600 CB 0.150 ? Z: 12 15.232 1.818 0.280 0.900 1.000 1.000 CA 1.410 12 residues pruned to eliminate duplicates 7 1.944 1.441 0.185 0.372 0.667 0.500 CA 0.800 ? Z: 6 3.707 1.596 0.390 0.456 0.800 0.600 O 0.977 Z: 6 5.239 1.588 0.380 0.491 0.800 0.800 O 1.348 Z: 6 5.338 1.294 0.743 0.523 1.000 0.400 O 1.035 Z: 18 18.028 1.916 0.450 0.874 0.941 0.765 CB 1.217 18 residues pruned to eliminate duplicates Z: 21 22.319 1.773 0.741 0.901 1.000 0.550 CB 1.154 21 residues pruned to eliminate duplicates Z: 11 3.119 1.443 0.152 0.299 0.700 0.300 CB 1.061 Z: 7 3.047 1.569 0.411 0.247 0.667 0.500 CA 1.128 Z: 10 6.235 1.472 0.626 0.522 0.889 0.667 CB 0.956 Z: 6 4.535 1.519 0.200 0.658 0.800 0.800 CB 1.201 Z: 11 3.752 1.628 0.570 0.303 0.600 0.300 N 0.963 11 residues pruned to eliminate duplicates Z: 6 3.017 1.621 0.130 0.582 0.800 0.600 N 0.850 Z: 15 10.182 1.766 0.531 0.465 0.929 0.571 CB 1.123 5 residues pruned to eliminate duplicates Z: 18 8.168 1.809 0.398 0.455 0.824 0.353 CB 0.996 23 residues pruned to eliminate duplicates Z: 12 14.323 1.772 0.782 0.787 1.000 0.636 CB 1.062 12 residues pruned to eliminate duplicates Z: 12 4.958 1.767 0.386 0.341 0.909 0.636 CB 0.798 11 residues pruned to eliminate duplicates Z: 21 15.997 1.848 0.375 0.848 0.900 0.750 CB 1.160 21 residues pruned to eliminate duplicates Z: 7 6.848 1.612 0.446 0.557 0.833 0.667 CB 1.361 Z: 20 24.427 1.938 0.654 0.900 1.000 0.737 CB 1.249 20 residues pruned to eliminate duplicates Z: 26 11.415 1.731 0.346 0.403 0.920 0.480 CB 1.181 31 residues pruned to eliminate duplicates Z: 11 4.668 1.669 0.073 0.493 0.900 0.700 CB 0.922 11 residues pruned to eliminate duplicates Z: 18 7.059 1.796 0.289 0.366 0.824 0.529 CB 1.037 18 residues pruned to eliminate duplicates Z: 6 5.474 1.691 -0.043 0.743 1.000 0.600 CB 1.217 Z: 6 5.166 1.700 0.061 0.633 1.000 0.800 O 1.131 Z: 16 8.462 1.870 0.294 0.379 0.933 0.400 CB 1.101 16 residues pruned to eliminate duplicates Z: 9 4.782 1.604 0.422 0.415 0.625 0.625 O 1.297 Z: 6 4.977 1.661 0.311 0.420 0.800 0.600 CB 1.388 4 residues pruned to eliminate duplicates Z: 11 12.904 1.692 0.463 0.881 1.000 1.000 CA 1.194 11 residues pruned to eliminate duplicates Z: 7 2.436 1.627 0.070 0.219 0.667 0.667 CB 1.192 Z: 10 10.092 1.721 0.789 0.653 0.889 0.667 CB 1.066 11 residues pruned to eliminate duplicates Z: 6 2.555 1.457 0.402 0.292 0.800 0.400 O 0.883 Z: 35 23.631 1.829 0.694 0.662 0.882 0.706 CB 1.276 35 residues pruned to eliminate duplicates Z: 6 10.432 1.876 0.474 0.655 1.000 0.800 CA 1.461 6 residues pruned to eliminate duplicates Z: 13 11.756 1.770 0.499 0.612 0.917 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 19 5.609 1.564 0.268 0.300 0.889 0.389 CB 0.938 11 residues pruned to eliminate duplicates Z: 15 15.635 1.836 0.700 0.781 0.857 0.714 CB 1.219 15 residues pruned to eliminate duplicates Z: 16 9.936 1.794 0.594 0.567 0.800 0.600 CB 1.052 16 residues pruned to eliminate duplicates Z: 18 9.136 1.870 0.200 0.361 0.824 0.412 CB 1.392 14 residues pruned to eliminate duplicates Z: 7 2.970 1.518 0.284 0.211 0.833 0.500 CB 1.050 Z: 7 3.989 1.521 0.477 0.614 0.833 0.667 CB 0.781 7 residues pruned to eliminate duplicates Z: 13 6.272 1.653 0.507 0.463 0.833 0.667 CB 0.905 13 residues pruned to eliminate duplicates Z: 7 7.449 1.819 0.372 0.535 0.833 0.500 N 1.412 7 residues pruned to eliminate duplicates Z: 10 11.358 1.872 0.858 0.600 0.889 0.667 CB 1.113 10 residues pruned to eliminate duplicates Z: 7 5.719 1.620 0.774 0.402 0.667 0.667 CB 1.351 Z: 9 2.817 1.441 0.124 0.443 0.750 0.375 CB 0.869 Z: 17 7.423 1.600 0.432 0.402 0.750 0.500 CB 1.197 Z: 20 20.714 1.890 0.597 0.836 0.947 0.737 CB 1.244 20 residues pruned to eliminate duplicates Z: 6 2.239 1.412 0.084 0.514 0.800 0.400 N 0.806 Z: 17 24.796 1.943 0.740 0.912 0.812 0.750 CB 1.598 17 residues pruned to eliminate duplicates Z: 24 12.420 1.900 0.465 0.450 0.913 0.565 CB 1.072 24 residues pruned to eliminate duplicates Z: 24 10.899 1.759 0.538 0.353 0.783 0.522 CB 1.259 25 residues pruned to eliminate duplicates Z: 20 7.757 1.759 0.194 0.376 0.895 0.684 CB 1.082 20 residues pruned to eliminate duplicates Z: 8 2.748 1.632 0.157 0.664 0.714 0.571 CB 0.662 Z: 7 4.721 1.707 0.321 0.540 0.833 0.833 CB 0.987 Z: 9 6.560 1.609 0.469 0.739 0.875 0.875 CB 0.905 11 residues pruned to eliminate duplicates Z: 7 4.881 1.373 0.728 0.391 1.000 0.667 O 0.943 Z: 10 6.752 1.948 -0.024 0.819 1.000 0.889 CB 0.897 10 residues pruned to eliminate duplicates Z: 17 27.036 1.817 0.885 0.867 1.000 0.812 CB 1.444 17 residues pruned to eliminate duplicates Z: 22 23.503 1.873 0.464 0.899 1.000 0.857 CB 1.337 22 residues pruned to eliminate duplicates Z: 12 8.105 1.680 0.319 0.530 0.727 0.727 O 1.472 13 residues pruned to eliminate duplicates Z: 6 11.008 1.816 0.902 0.586 1.000 0.800 CB 1.312 5 residues pruned to eliminate duplicates Z: 9 5.009 1.600 0.293 0.379 0.750 0.500 CA 1.299 9 residues pruned to eliminate duplicates Z: 17 9.036 1.584 0.662 0.400 0.875 0.438 CB 1.090 Z: 10 2.935 1.522 0.477 0.377 0.667 0.444 CB 0.744 15 residues pruned to eliminate duplicates Z: 26 8.710 1.638 0.228 0.317 0.960 0.480 CB 1.104 Z: 19 7.936 1.702 0.632 0.382 0.722 0.611 CB 1.058 19 residues pruned to eliminate duplicates Z: 6 5.232 1.548 0.236 0.687 1.000 1.000 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 3.391 1.366 0.415 0.333 0.857 0.429 CA 0.929 Z: 9 7.393 1.671 0.345 0.537 0.875 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 12 13.739 1.779 0.439 0.866 1.000 0.909 CB 1.185 12 residues pruned to eliminate duplicates Z: 7 3.939 1.608 0.356 0.611 0.833 0.667 N 0.797 7 residues pruned to eliminate duplicates Z: 10 6.481 1.969 0.090 0.574 0.889 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 5.079 1.602 0.306 0.425 0.833 0.667 CB 1.285 Z: 8 11.312 1.757 0.533 0.718 1.000 0.571 CA 1.303 8 residues pruned to eliminate duplicates Z: 20 31.731 1.951 0.547 0.946 1.000 0.947 CB 1.668 20 residues pruned to eliminate duplicates Z: 9 5.489 1.565 0.608 0.395 0.875 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 12 8.357 1.767 0.499 0.461 0.818 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 9 7.396 1.581 0.538 0.601 1.000 0.750 CB 0.977 9 residues pruned to eliminate duplicates Z: 8 4.406 1.558 0.377 0.433 0.857 0.571 CB 0.971 Z: 27 8.736 1.702 0.531 0.353 0.654 0.423 CB 1.179 29 residues pruned to eliminate duplicates Z: 7 5.713 1.253 0.898 0.717 1.000 0.667 N 0.806 Z: 14 6.508 1.722 0.500 0.290 0.769 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 11 10.489 1.903 0.372 0.808 1.000 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 20 25.622 1.971 0.625 0.894 0.947 0.789 CB 1.390 20 residues pruned to eliminate duplicates Z: 20 10.230 1.614 0.558 0.499 0.842 0.684 CB 1.110 20 residues pruned to eliminate duplicates Z: 7 2.552 1.429 0.664 0.366 0.667 0.500 CB 0.759 Z: 10 5.334 1.618 0.717 0.339 0.667 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 8 3.882 1.707 0.442 0.239 0.714 0.429 CB 1.130 Z: 10 6.974 1.645 0.366 0.492 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 11 15.826 1.842 0.512 0.890 1.000 0.900 N 1.293 11 residues pruned to eliminate duplicates Z: 6 2.851 1.431 0.488 0.291 1.000 0.400 N 0.758 6 residues pruned to eliminate duplicates Z: 21 21.477 1.840 0.435 0.872 1.000 0.850 CB 1.326 21 residues pruned to eliminate duplicates Z: 11 9.074 1.833 0.522 0.631 0.900 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 6 5.284 1.798 0.335 0.539 0.800 0.400 CB 1.184 Z: 12 12.867 1.947 0.819 0.581 0.909 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 6 3.899 1.487 0.451 0.401 0.800 0.400 N 1.121 Z: 9 6.302 1.613 0.443 0.786 1.000 0.750 CB 0.744 8 residues pruned to eliminate duplicates Z: 6 9.484 1.613 0.755 0.708 1.000 0.600 N 1.240 20 residues pruned to eliminate duplicates Z: 6 2.720 1.419 0.399 0.530 0.800 0.200 CB 0.743 Z: 8 2.157 1.623 0.809 0.470 0.714 0.571 CB 0.401 8 residues pruned to eliminate duplicates Z: 10 7.249 1.837 -0.154 0.865 1.000 0.889 CB 1.140 10 residues pruned to eliminate duplicates Z: 6 3.254 1.447 0.445 0.503 0.800 0.400 CB 0.867 Z: 7 2.711 1.493 0.146 0.398 0.667 0.500 CB 1.081 7 residues pruned to eliminate duplicates Z: 7 3.041 1.446 0.200 0.254 0.833 0.500 N 1.139 4 residues pruned to eliminate duplicates 7 1.817 1.463 0.469 0.083 0.667 0.500 CB 0.888 ? Z: 7 5.268 1.553 0.115 0.772 1.000 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 25 12.118 1.889 0.331 0.516 0.875 0.667 CB 1.106 25 residues pruned to eliminate duplicates Z: 19 8.340 1.699 0.544 0.377 0.889 0.667 CB 0.961 19 residues pruned to eliminate duplicates Z: 11 4.242 1.647 0.221 0.455 0.800 0.700 CB 0.874 9 residues pruned to eliminate duplicates Z: 6 5.457 1.381 0.428 0.686 1.000 0.800 CB 1.044 Z: 6 3.212 1.525 0.135 0.598 0.800 0.800 O 0.944 Z: 8 3.831 1.589 0.025 0.599 0.857 0.429 CB 0.943 8 residues pruned to eliminate duplicates Z: 21 7.455 1.733 0.470 0.380 0.750 0.400 CB 0.991 21 residues pruned to eliminate duplicates Z: 13 6.440 1.711 0.203 0.467 1.000 0.583 CB 0.935 12 residues pruned to eliminate duplicates Z: 14 12.763 1.753 0.272 0.842 0.923 0.846 CB 1.281 13 residues pruned to eliminate duplicates Z: 30 10.100 1.669 0.629 0.290 0.828 0.517 CB 1.054 30 residues pruned to eliminate duplicates Z: 19 7.285 1.662 0.290 0.370 0.833 0.389 CB 1.104 19 residues pruned to eliminate duplicates Z: 11 8.260 1.713 0.685 0.381 0.800 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 6 3.905 1.619 0.325 0.356 0.800 0.200 CB 1.188 Z: 9 5.358 1.814 0.502 0.822 0.875 0.875 CB 0.601 6 residues pruned to eliminate duplicates Z: 8 6.646 1.667 0.476 0.487 0.714 0.429 CB 1.448 6 residues pruned to eliminate duplicates Z: 17 13.331 1.804 0.600 0.488 0.875 0.625 N 1.336 17 residues pruned to eliminate duplicates Z: 41 22.784 1.912 0.596 0.501 0.950 0.650 CB 1.241 41 residues pruned to eliminate duplicates Z: 16 13.316 1.847 0.522 0.591 1.000 0.933 CB 1.121 20 residues pruned to eliminate duplicates Z: 8 9.874 1.658 0.731 0.813 0.857 0.571 CB 1.154 Z: 9 5.668 1.661 0.346 0.467 0.875 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 14 5.892 1.701 0.286 0.303 0.846 0.308 CB 1.100 11 residues pruned to eliminate duplicates Z: 6 3.069 1.314 0.103 0.611 1.000 0.600 CB 0.852 Z: 9 5.089 1.760 0.259 0.463 0.875 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 7 5.478 1.636 0.414 0.338 1.000 0.500 N 1.154 Z: 8 2.501 1.436 0.196 0.381 0.857 0.571 CB 0.728 Z: 8 4.138 1.612 0.902 0.219 0.714 0.571 CB 0.994 Z: 22 10.926 1.782 0.301 0.416 0.857 0.619 CB 1.309 23 residues pruned to eliminate duplicates Z: 6 9.488 1.635 0.630 0.700 1.000 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 3.093 1.366 0.134 0.621 0.800 0.600 O 0.996 Z: 25 16.364 1.861 0.650 0.432 0.958 0.625 CB 1.218 25 residues pruned to eliminate duplicates Z: 16 7.881 1.914 0.215 0.316 0.933 0.467 CB 1.149 16 residues pruned to eliminate duplicates Z: 26 11.841 1.707 0.396 0.645 0.760 0.680 CB 1.142 10 residues pruned to eliminate duplicates Z: 6 3.345 1.456 0.302 0.291 0.800 0.800 O 1.246 Z: 13 9.955 1.753 0.366 0.538 0.917 0.667 CB 1.261 13 residues pruned to eliminate duplicates Z: 18 14.744 1.733 0.805 0.580 1.000 0.647 CB 1.058 25 residues pruned to eliminate duplicates Z: 9 4.171 1.477 0.271 0.288 0.875 0.375 CB 1.139 Z: 8 3.230 1.387 0.704 0.237 0.714 0.429 N 0.981 Z: 11 4.910 1.415 0.670 0.392 0.800 0.400 O 0.921 6 1.971 1.649 0.429 0.225 0.400 0.200 CB 1.289 ? Z: 20 6.108 1.537 0.351 0.362 0.684 0.368 CB 1.144 20 residues pruned to eliminate duplicates Z: 9 4.083 1.771 -0.032 0.387 0.750 0.625 CB 1.266 Z: 6 2.847 1.473 0.730 0.595 0.600 0.600 CB 0.761 5 residues pruned to eliminate duplicates Z: 7 3.685 1.547 0.449 0.257 0.833 0.333 O 1.064 Z: 8 3.132 1.612 0.551 0.346 0.714 0.429 CB 0.784 Z: 9 3.724 1.184 0.520 0.403 0.875 0.625 CB 0.926 Z: 12 6.836 1.645 0.371 0.426 0.818 0.545 CB 1.206 12 residues pruned to eliminate duplicates Z: 29 9.959 1.687 0.321 0.313 0.964 0.500 CB 1.076 49 residues pruned to eliminate duplicates Z: 8 2.993 1.059 0.379 0.676 0.857 0.571 C 0.768 Z: 14 12.294 1.813 0.385 0.880 1.000 0.769 CB 0.984 14 residues pruned to eliminate duplicates Z: 7 4.491 1.711 0.616 0.437 0.833 0.667 CB 0.850 Z: 12 13.654 1.762 0.763 0.631 0.909 0.727 CB 1.290 12 residues pruned to eliminate duplicates Z: 10 4.359 1.529 0.155 0.773 0.667 0.556 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 3.073 1.592 0.530 0.281 0.600 0.600 CA 1.205 Z: 6 4.493 1.672 0.159 0.781 1.000 0.800 CB 0.809 6 residues pruned to eliminate duplicates Z: 12 5.982 1.485 0.501 0.376 0.909 0.455 N 1.016 12 residues pruned to eliminate duplicates Z: 30 16.096 1.774 0.707 0.336 0.862 0.517 CB 1.370 30 residues pruned to eliminate duplicates Z: 32 14.267 1.837 0.429 0.480 0.935 0.581 CB 1.065 47 residues pruned to eliminate duplicates Z: 17 9.520 1.846 0.351 0.363 0.938 0.438 CB 1.180 14 residues pruned to eliminate duplicates Z: 8 4.785 1.607 0.324 0.264 0.857 0.429 O 1.298 Z: 8 4.305 1.576 0.463 0.495 0.857 0.429 CB 0.828 Z: 8 3.264 1.473 -0.233 0.529 1.000 0.571 O 1.061 Z: 30 11.700 1.661 0.319 0.492 0.862 0.483 CB 1.160 20 residues pruned to eliminate duplicates Z: 7 5.395 1.471 0.532 0.485 1.000 0.500 CB 0.993 Using tripeptides from previous cycle as seeds Z: 16 8.871 1.801 0.287 0.356 0.867 0.600 CB 1.333 16 residues pruned to eliminate duplicates Z: 6 4.079 1.618 0.911 0.337 0.800 0.400 CA 0.881 6 residues pruned to eliminate duplicates Z: 8 12.640 1.912 0.585 0.588 1.000 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 6 3.356 1.175 0.620 0.426 1.000 0.800 CA 0.851 6 residues pruned to eliminate duplicates Z: 7 5.572 1.738 0.372 0.664 0.833 0.667 CB 0.984 7 residues pruned to eliminate duplicates Z: 12 6.739 1.533 0.566 0.481 0.818 0.545 CB 1.055 12 residues pruned to eliminate duplicates Z: 17 9.138 1.681 0.405 0.381 0.875 0.562 CB 1.255 17 residues pruned to eliminate duplicates Z: 15 6.886 1.673 0.303 0.466 0.857 0.571 CB 1.020 15 residues pruned to eliminate duplicates Z: 13 7.725 1.781 0.472 0.484 0.833 0.583 CB 1.038 13 residues pruned to eliminate duplicates Z: 11 4.587 1.727 0.067 0.289 0.900 0.500 CB 1.108 11 residues pruned to eliminate duplicates Z: 8 5.295 1.657 0.427 0.409 0.857 0.429 CB 1.086 8 residues pruned to eliminate duplicates Z: 6 3.326 1.742 0.378 0.317 0.800 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 3.073 1.688 0.402 0.158 0.571 0.143 CB 1.306 Z: 6 3.564 1.607 0.293 0.190 0.800 0.200 CA 1.390 Z: 6 4.973 1.267 0.771 0.429 1.000 0.800 O 1.067 6 residues pruned to eliminate duplicates Z: 12 4.817 1.568 0.604 0.456 0.727 0.636 CB 0.831 12 residues pruned to eliminate duplicates Z: 8 7.583 1.609 0.605 0.564 0.857 0.714 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 7.125 1.701 0.424 0.702 0.857 0.857 CB 1.079 9 residues pruned to eliminate duplicates Z: 7 4.201 1.463 0.421 0.457 0.833 0.333 CA 1.034 6 1.438 1.346 0.727 0.160 0.600 0.600 CB 0.699 ? 6 1.928 1.531 0.246 0.269 0.800 0.400 CB 0.735 ? Z: 6 3.881 1.287 0.479 0.411 1.000 0.600 CB 1.000 Z: 6 5.530 1.645 0.736 0.460 1.000 0.800 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 4.153 1.801 0.424 0.450 0.600 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 12 6.716 1.800 0.497 0.504 0.727 0.545 CB 1.029 19 residues pruned to eliminate duplicates Z: 7 4.240 1.494 0.639 0.459 0.667 0.667 N 1.105 7 residues pruned to eliminate duplicates Z: 11 3.321 1.802 0.211 0.349 0.800 0.500 CB 0.709 10 residues pruned to eliminate duplicates Z: 6 2.480 1.566 0.392 0.348 0.800 0.200 CB 0.750 6 residues pruned to eliminate duplicates Z: 6 3.118 1.379 0.867 0.466 0.800 0.400 N 0.700 6 residues pruned to eliminate duplicates Z: 12 4.271 1.874 0.303 0.272 0.727 0.364 CB 0.940 12 residues pruned to eliminate duplicates Z: 16 9.387 1.890 0.629 0.398 0.733 0.400 CB 1.195 16 residues pruned to eliminate duplicates Z: 19 9.671 1.887 0.397 0.347 0.889 0.500 CB 1.148 18 residues pruned to eliminate duplicates Z: 8 11.516 1.861 0.354 0.754 1.000 1.000 CB 1.378 Z: 7 10.799 1.839 0.560 0.698 1.000 0.833 CA 1.283 7 residues pruned to eliminate duplicates Z: 10 6.549 1.786 0.158 0.613 0.889 0.667 CB 1.067 8 residues pruned to eliminate duplicates Z: 6 9.637 1.761 0.567 0.839 1.000 0.800 CA 1.167 6 residues pruned to eliminate duplicates Z: 10 7.774 1.750 0.501 0.594 0.889 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 14 21.468 1.903 1.064 0.594 0.923 0.692 N 1.501 10 residues pruned to eliminate duplicates Z: 7 2.695 1.346 1.014 0.288 0.667 0.333 CA 0.772 7 residues pruned to eliminate duplicates Z: 12 13.370 1.727 0.894 0.502 0.909 0.727 N 1.353 12 residues pruned to eliminate duplicates Z: 13 14.433 1.728 1.081 0.538 0.917 0.833 CB 1.218 13 residues pruned to eliminate duplicates Z: 13 15.624 1.632 1.123 0.557 1.000 0.667 N 1.232 13 residues pruned to eliminate duplicates Z: 13 14.562 1.748 0.764 0.582 0.917 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 6 7.891 1.805 0.414 0.471 1.000 0.600 CB 1.424 Z: 9 3.624 1.328 0.247 0.494 0.875 0.375 N 0.890 9 residues pruned to eliminate duplicates Z: 19 10.666 1.838 0.663 0.409 0.889 0.500 CB 1.018 25 residues pruned to eliminate duplicates Z: 16 11.085 1.844 0.657 0.532 0.933 0.600 CB 0.973 16 residues pruned to eliminate duplicates Z: 7 13.144 2.202 0.642 0.657 1.000 0.833 CB 1.282 7 residues pruned to eliminate duplicates Z: 11 15.366 2.003 0.859 0.591 1.000 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 10 17.236 2.050 0.772 0.641 1.000 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 14 10.507 1.798 0.763 0.444 1.000 0.692 CB 0.974 12 residues pruned to eliminate duplicates Z: 6 3.864 1.639 0.082 0.391 0.800 0.800 CB 1.368 6 residues pruned to eliminate duplicates Z: 11 7.985 1.831 0.295 0.492 0.900 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 14 7.677 1.753 0.143 0.408 1.000 0.385 CB 1.170 14 residues pruned to eliminate duplicates Z: 11 8.751 1.830 0.077 0.582 1.000 0.600 CB 1.297 11 residues pruned to eliminate duplicates Z: 17 9.303 1.697 0.263 0.377 1.000 0.625 CB 1.237 17 residues pruned to eliminate duplicates Z: 14 8.290 1.753 0.322 0.424 1.000 0.615 CB 1.073 14 residues pruned to eliminate duplicates Z: 15 7.027 1.777 0.099 0.386 0.857 0.500 CB 1.267 15 residues pruned to eliminate duplicates Z: 6 2.875 1.734 0.223 0.221 0.600 0.400 CB 1.401 6 residues pruned to eliminate duplicates Z: 22 9.724 1.767 0.247 0.431 0.857 0.571 CB 1.207 22 residues pruned to eliminate duplicates Z: 16 6.647 1.664 0.155 0.333 0.933 0.600 CB 1.149 16 residues pruned to eliminate duplicates Z: 19 6.902 1.662 0.204 0.293 0.833 0.500 CB 1.231 19 residues pruned to eliminate duplicates Z: 34 13.695 1.791 0.413 0.428 0.879 0.515 CB 1.156 34 residues pruned to eliminate duplicates Z: 35 12.643 1.740 0.393 0.454 0.882 0.647 CB 1.063 35 residues pruned to eliminate duplicates Z: 34 12.918 1.742 0.343 0.379 0.909 0.576 CB 1.203 34 residues pruned to eliminate duplicates Z: 12 6.866 1.792 0.479 0.351 0.818 0.273 CB 1.122 12 residues pruned to eliminate duplicates Z: 9 8.130 1.822 0.695 0.458 0.875 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 20 9.431 1.724 0.682 0.475 0.842 0.579 CB 0.909 20 residues pruned to eliminate duplicates Z: 19 11.647 1.775 0.640 0.523 0.889 0.778 CB 1.038 19 residues pruned to eliminate duplicates Z: 22 9.788 1.635 0.707 0.428 0.810 0.571 CB 1.019 22 residues pruned to eliminate duplicates Z: 17 12.945 1.793 0.750 0.454 0.875 0.625 CB 1.235 17 residues pruned to eliminate duplicates Z: 17 10.332 1.802 0.529 0.527 0.938 0.688 CB 0.974 17 residues pruned to eliminate duplicates Z: 18 12.122 1.837 0.671 0.477 0.882 0.647 CB 1.110 18 residues pruned to eliminate duplicates Z: 6 4.924 1.719 0.276 0.634 1.000 0.400 N 0.885 Z: 7 6.428 1.586 0.783 0.412 1.000 0.333 CB 1.018 7 residues pruned to eliminate duplicates Z: 27 12.439 1.780 0.467 0.396 0.846 0.538 CB 1.231 27 residues pruned to eliminate duplicates Z: 17 9.049 1.700 0.384 0.418 0.938 0.625 CB 1.117 17 residues pruned to eliminate duplicates Z: 34 11.185 1.698 0.462 0.347 0.879 0.485 CB 1.053 34 residues pruned to eliminate duplicates Z: 20 11.279 1.626 0.711 0.481 0.947 0.632 CB 1.001 20 residues pruned to eliminate duplicates Z: 17 10.084 1.655 0.798 0.541 0.875 0.562 CB 0.931 17 residues pruned to eliminate duplicates Z: 28 14.476 1.838 0.295 0.488 0.963 0.593 CB 1.230 28 residues pruned to eliminate duplicates Z: 29 12.923 1.796 0.587 0.360 0.821 0.536 CB 1.213 29 residues pruned to eliminate duplicates Z: 18 10.913 1.676 0.441 0.450 0.941 0.588 CB 1.226 18 residues pruned to eliminate duplicates Z: 33 20.666 1.862 0.594 0.489 0.969 0.656 CB 1.285 33 residues pruned to eliminate duplicates Z: 20 14.591 1.857 0.576 0.424 1.000 0.474 CB 1.238 20 residues pruned to eliminate duplicates Z: 33 18.124 1.841 0.454 0.484 0.969 0.625 CB 1.256 33 residues pruned to eliminate duplicates Z: 23 16.139 1.860 0.503 0.441 1.000 0.591 CB 1.309 23 residues pruned to eliminate duplicates Z: 6 5.034 1.799 0.462 0.263 1.000 0.600 N 1.122 6 residues pruned to eliminate duplicates Z: 24 12.109 1.817 0.413 0.367 0.870 0.435 CB 1.304 24 residues pruned to eliminate duplicates Z: 14 7.685 1.850 0.446 0.274 0.692 0.385 N 1.487 14 residues pruned to eliminate duplicates Z: 26 13.799 1.779 0.639 0.349 0.920 0.480 N 1.212 26 residues pruned to eliminate duplicates Z: 25 12.862 1.817 0.473 0.387 0.917 0.500 CB 1.207 25 residues pruned to eliminate duplicates Z: 30 15.543 1.872 0.425 0.397 0.931 0.552 CB 1.295 30 residues pruned to eliminate duplicates Z: 37 13.489 1.795 0.422 0.387 0.889 0.500 CB 1.118 37 residues pruned to eliminate duplicates Z: 32 12.889 1.771 0.496 0.351 0.806 0.484 CB 1.273 32 residues pruned to eliminate duplicates Z: 27 16.265 1.849 0.470 0.430 0.962 0.577 CB 1.313 27 residues pruned to eliminate duplicates Z: 31 16.938 1.825 0.442 0.457 0.900 0.600 CB 1.365 31 residues pruned to eliminate duplicates Z: 16 13.557 1.996 0.361 0.521 0.933 0.667 CB 1.352 16 residues pruned to eliminate duplicates Z: 29 17.829 1.853 0.503 0.433 0.964 0.607 CB 1.344 29 residues pruned to eliminate duplicates Z: 23 13.602 1.908 0.303 0.395 0.955 0.636 CB 1.365 23 residues pruned to eliminate duplicates Z: 31 18.279 1.872 0.470 0.452 0.933 0.567 CB 1.364 31 residues pruned to eliminate duplicates Z: 31 20.416 1.882 0.620 0.490 0.900 0.633 CB 1.372 31 residues pruned to eliminate duplicates Z: 31 16.955 1.856 0.504 0.435 0.900 0.467 CB 1.317 31 residues pruned to eliminate duplicates Z: 59 27.224 1.823 0.449 0.636 0.966 0.638 CB 1.233 59 residues pruned to eliminate duplicates Z: 46 25.076 1.850 0.520 0.563 0.933 0.711 CB 1.340 46 residues pruned to eliminate duplicates Z: 34 19.559 1.867 0.559 0.450 0.909 0.606 CB 1.354 34 residues pruned to eliminate duplicates Z: 52 30.129 1.918 0.511 0.626 0.961 0.745 CB 1.346 52 residues pruned to eliminate duplicates Z: 48 23.317 1.816 0.592 0.552 0.936 0.596 CB 1.194 48 residues pruned to eliminate duplicates Z: 59 29.390 1.854 0.572 0.574 0.931 0.621 CB 1.324 59 residues pruned to eliminate duplicates Z: 40 30.992 1.959 0.510 0.642 1.000 0.692 CB 1.470 40 residues pruned to eliminate duplicates Z: 49 32.638 1.889 0.603 0.628 1.000 0.625 CB 1.380 49 residues pruned to eliminate duplicates Z: 13 7.098 1.715 0.672 0.564 0.667 0.250 CB 1.007 13 residues pruned to eliminate duplicates Z: 24 21.401 1.870 0.522 0.818 0.957 0.739 CB 1.244 24 residues pruned to eliminate duplicates Z: 23 23.209 1.895 0.554 0.777 0.909 0.682 CB 1.448 23 residues pruned to eliminate duplicates Z: 54 28.466 1.893 0.566 0.586 0.925 0.679 CB 1.314 54 residues pruned to eliminate duplicates Z: 25 19.218 1.780 0.587 0.720 0.875 0.625 CB 1.301 25 residues pruned to eliminate duplicates Z: 19 19.826 1.944 0.405 0.807 0.889 0.889 CB 1.473 19 residues pruned to eliminate duplicates Z: 54 25.623 1.842 0.497 0.577 0.943 0.642 CB 1.256 54 residues pruned to eliminate duplicates Z: 42 24.143 1.894 0.438 0.545 0.902 0.634 CB 1.468 42 residues pruned to eliminate duplicates Z: 21 23.172 1.932 0.613 0.793 0.900 0.650 CB 1.429 21 residues pruned to eliminate duplicates Z: 23 18.812 1.861 0.578 0.762 0.864 0.545 CB 1.253 23 residues pruned to eliminate duplicates Z: 53 29.229 1.850 0.614 0.566 0.923 0.692 CB 1.380 53 residues pruned to eliminate duplicates Z: 27 18.835 1.832 0.643 0.683 0.846 0.615 CB 1.226 27 residues pruned to eliminate duplicates Z: 27 22.857 1.840 0.553 0.716 0.962 0.538 CB 1.341 27 residues pruned to eliminate duplicates Z: 24 20.651 1.806 0.746 0.769 0.913 0.478 CB 1.179 24 residues pruned to eliminate duplicates Z: 57 27.126 1.843 0.472 0.549 0.911 0.625 CB 1.399 57 residues pruned to eliminate duplicates Z: 60 28.625 1.837 0.636 0.549 0.881 0.559 CB 1.341 60 residues pruned to eliminate duplicates Z: 35 18.630 1.802 0.386 0.560 0.882 0.676 CB 1.367 35 residues pruned to eliminate duplicates Z: 17 12.760 1.742 0.325 0.605 0.938 0.625 N 1.334 17 residues pruned to eliminate duplicates Z: 69 27.420 1.824 0.564 0.549 0.912 0.529 CB 1.219 69 residues pruned to eliminate duplicates Z: 10 10.123 1.840 0.286 0.719 0.889 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 18 9.816 1.694 0.417 0.615 0.824 0.706 CB 1.080 18 residues pruned to eliminate duplicates Z: 23 9.908 1.713 0.392 0.518 0.864 0.636 CB 1.008 23 residues pruned to eliminate duplicates Z: 25 19.910 1.872 0.459 0.653 0.875 0.750 CB 1.476 25 residues pruned to eliminate duplicates Z: 16 11.767 1.797 0.294 0.657 0.933 0.667 CB 1.211 16 residues pruned to eliminate duplicates Z: 18 12.597 1.717 0.455 0.635 0.882 0.529 CB 1.221 18 residues pruned to eliminate duplicates Z: 15 14.797 1.780 0.509 0.736 1.000 0.643 CB 1.191 15 residues pruned to eliminate duplicates Z: 20 11.819 1.699 0.355 0.611 0.947 0.684 CB 1.119 20 residues pruned to eliminate duplicates Z: 30 16.301 1.759 0.515 0.531 0.931 0.586 CB 1.183 36 residues pruned to eliminate duplicates Z: 12 10.337 1.835 0.226 0.813 0.909 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 24 16.225 1.770 0.608 0.571 0.957 0.609 CB 1.161 24 residues pruned to eliminate duplicates Z: 22 14.684 1.828 0.707 0.492 0.905 0.571 CB 1.145 22 residues pruned to eliminate duplicates Z: 25 14.081 1.795 0.523 0.528 0.875 0.500 CB 1.169 25 residues pruned to eliminate duplicates Z: 23 14.138 1.759 0.625 0.487 0.864 0.636 CB 1.237 23 residues pruned to eliminate duplicates Z: 15 11.393 1.768 0.776 0.361 0.929 0.571 N 1.213 15 residues pruned to eliminate duplicates Z: 16 7.861 1.599 0.440 0.316 0.933 0.333 N 1.157 16 residues pruned to eliminate duplicates Z: 7 8.514 1.891 0.491 0.313 1.000 0.333 CB 1.516 7 residues pruned to eliminate duplicates Z: 13 9.487 1.790 0.658 0.403 0.917 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 78 32.167 1.839 0.553 0.536 0.935 0.545 CB 1.326 78 residues pruned to eliminate duplicates Z: 11 10.734 1.856 0.668 0.237 1.000 0.400 CB 1.488 11 residues pruned to eliminate duplicates Z: 17 9.361 1.733 0.462 0.255 0.938 0.312 CB 1.304 17 residues pruned to eliminate duplicates Z: 10 5.320 1.730 0.253 0.247 0.889 0.333 N 1.232 10 residues pruned to eliminate duplicates Z: 15 8.447 1.656 0.472 0.388 0.929 0.643 CB 1.124 15 residues pruned to eliminate duplicates Z: 33 19.312 1.806 0.670 0.546 0.938 0.688 CB 1.154 33 residues pruned to eliminate duplicates Z: 7 5.958 1.481 0.558 0.540 0.833 0.833 N 1.216 7 residues pruned to eliminate duplicates Z: 9 9.172 1.799 0.337 0.451 1.000 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 13 7.966 1.706 0.319 0.366 1.000 0.583 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 7.442 1.779 0.302 0.358 0.833 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 16 8.326 1.706 0.404 0.266 0.867 0.600 CB 1.352 16 residues pruned to eliminate duplicates Z: 9 5.361 1.758 0.374 0.156 0.875 0.500 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 6.843 1.750 0.142 0.340 0.900 0.700 CA 1.432 11 residues pruned to eliminate duplicates Z: 15 9.116 1.752 0.374 0.271 0.929 0.571 CB 1.413 15 residues pruned to eliminate duplicates Z: 24 10.027 1.765 0.373 0.344 0.913 0.652 CB 1.120 24 residues pruned to eliminate duplicates Z: 14 5.680 1.762 0.406 0.375 0.846 0.692 CB 0.859 14 residues pruned to eliminate duplicates Z: 19 6.855 1.762 0.387 0.253 0.833 0.556 CB 1.054 19 residues pruned to eliminate duplicates Z: 23 10.108 1.796 0.380 0.378 0.864 0.682 CB 1.146 24 residues pruned to eliminate duplicates Z: 9 3.674 1.287 0.371 0.339 0.875 0.625 N 1.003 5 residues pruned to eliminate duplicates Z: 7 3.978 1.269 0.546 0.434 0.833 0.333 CA 1.064 7 residues pruned to eliminate duplicates Z: 6 2.433 1.367 0.365 0.428 1.000 1.000 CB 0.629 6 residues pruned to eliminate duplicates Z: 10 8.123 1.816 0.289 0.464 0.889 0.333 CB 1.350 14 residues pruned to eliminate duplicates Z: 6 2.781 1.594 0.109 0.253 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 15 10.437 1.894 0.381 0.474 0.786 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 24 16.243 1.969 0.535 0.503 0.870 0.522 CB 1.285 25 residues pruned to eliminate duplicates Z: 6 2.407 1.367 0.482 0.374 0.800 0.600 CA 0.760 6 residues pruned to eliminate duplicates Z: 11 11.923 1.878 0.472 0.650 0.900 0.500 CB 1.317 11 residues pruned to eliminate duplicates Z: 23 14.147 1.975 0.498 0.460 0.909 0.545 CB 1.167 23 residues pruned to eliminate duplicates Z: 12 8.258 1.874 0.448 0.574 0.909 0.545 CB 0.940 10 residues pruned to eliminate duplicates Z: 8 5.165 1.401 0.343 0.469 0.857 0.286 O 1.250 8 residues pruned to eliminate duplicates Z: 24 11.677 1.851 0.374 0.466 0.783 0.478 CB 1.268 24 residues pruned to eliminate duplicates Z: 24 14.072 1.892 0.356 0.480 0.870 0.609 CB 1.342 24 residues pruned to eliminate duplicates Z: 23 17.201 1.977 0.541 0.462 0.909 0.545 CB 1.376 23 residues pruned to eliminate duplicates Z: 13 11.275 1.971 0.405 0.537 0.833 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 24 14.934 1.954 0.478 0.495 0.913 0.609 CB 1.187 24 residues pruned to eliminate duplicates Z: 23 15.353 1.976 0.389 0.463 0.955 0.591 CB 1.298 23 residues pruned to eliminate duplicates Z: 23 16.571 1.982 0.505 0.456 0.955 0.682 CB 1.298 23 residues pruned to eliminate duplicates Z: 21 6.506 1.773 0.400 0.274 0.700 0.450 CB 1.082 21 residues pruned to eliminate duplicates Z: 29 14.658 1.876 0.593 0.420 0.857 0.500 CB 1.175 29 residues pruned to eliminate duplicates Z: 24 13.615 1.935 0.331 0.408 0.957 0.652 CB 1.269 24 residues pruned to eliminate duplicates Z: 24 14.336 1.938 0.390 0.436 0.913 0.696 CB 1.298 24 residues pruned to eliminate duplicates Z: 24 11.970 1.932 0.394 0.370 0.870 0.522 CB 1.225 24 residues pruned to eliminate duplicates Z: 25 12.100 1.883 0.293 0.338 0.917 0.417 CB 1.320 25 residues pruned to eliminate duplicates Z: 42 20.271 1.910 0.407 0.437 0.951 0.537 CB 1.321 42 residues pruned to eliminate duplicates Z: 21 21.337 1.898 0.597 0.550 1.000 0.700 CB 1.500 21 residues pruned to eliminate duplicates Z: 42 19.408 1.890 0.603 0.423 0.902 0.610 CB 1.201 43 residues pruned to eliminate duplicates Z: 8 3.463 1.347 0.900 0.362 0.714 0.429 N 0.831 8 residues pruned to eliminate duplicates Z: 18 13.807 1.809 0.684 0.462 0.941 0.647 CB 1.214 18 residues pruned to eliminate duplicates Z: 24 15.575 1.910 0.572 0.327 0.913 0.435 CB 1.434 24 residues pruned to eliminate duplicates Z: 26 16.222 1.855 0.331 0.657 0.880 0.760 CB 1.290 26 residues pruned to eliminate duplicates Z: 16 14.695 1.922 0.358 0.536 0.933 0.733 CB 1.503 16 residues pruned to eliminate duplicates Z: 29 19.359 1.917 0.647 0.361 0.929 0.536 CB 1.450 29 residues pruned to eliminate duplicates Z: 23 16.853 1.893 0.816 0.355 0.818 0.364 CB 1.494 23 residues pruned to eliminate duplicates Z: 20 18.197 1.919 0.633 0.409 0.947 0.526 CB 1.547 20 residues pruned to eliminate duplicates Z: 13 12.911 1.856 0.552 0.385 1.000 0.417 CB 1.462 13 residues pruned to eliminate duplicates Z: 33 17.411 1.873 0.567 0.417 0.875 0.469 CB 1.308 33 residues pruned to eliminate duplicates Z: 28 20.382 1.806 0.702 0.646 0.889 0.741 CB 1.253 28 residues pruned to eliminate duplicates Z: 37 22.410 1.839 0.767 0.588 0.944 0.528 CB 1.118 37 residues pruned to eliminate duplicates Z: 20 20.767 1.911 0.789 0.862 0.895 0.579 CB 1.144 20 residues pruned to eliminate duplicates Z: 27 25.201 1.939 0.658 0.695 1.000 0.808 CB 1.287 27 residues pruned to eliminate duplicates Z: 29 24.945 1.933 0.665 0.616 0.964 0.571 CB 1.361 29 residues pruned to eliminate duplicates Z: 42 27.502 1.926 0.716 0.568 0.951 0.585 CB 1.279 42 residues pruned to eliminate duplicates Z: 26 28.269 1.922 0.815 0.741 1.000 0.640 CB 1.306 26 residues pruned to eliminate duplicates Z: 20 24.348 1.939 0.743 0.863 1.000 0.632 CB 1.213 20 residues pruned to eliminate duplicates Z: 23 21.089 1.883 0.677 0.748 0.864 0.636 CB 1.321 23 residues pruned to eliminate duplicates Z: 28 20.730 1.880 0.588 0.661 0.926 0.630 CB 1.243 28 residues pruned to eliminate duplicates Z: 28 25.903 1.941 0.609 0.733 0.963 0.815 CB 1.345 28 residues pruned to eliminate duplicates Z: 27 23.497 1.867 0.688 0.683 0.962 0.731 CB 1.286 27 residues pruned to eliminate duplicates Z: 16 14.997 1.933 0.488 0.702 0.867 0.667 CB 1.292 16 residues pruned to eliminate duplicates Z: 52 25.751 1.923 0.493 0.523 0.941 0.529 CB 1.304 54 residues pruned to eliminate duplicates Z: 20 24.199 1.931 0.705 0.880 1.000 0.684 CB 1.222 20 residues pruned to eliminate duplicates Z: 8 4.687 1.586 0.277 0.579 0.857 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 54 23.789 1.864 0.426 0.622 0.868 0.679 CB 1.262 53 residues pruned to eliminate duplicates Z: 16 10.982 1.716 1.136 0.640 0.733 0.333 CB 0.925 16 residues pruned to eliminate duplicates Z: 14 9.848 1.792 0.146 0.660 0.923 0.538 CB 1.243 14 residues pruned to eliminate duplicates Z: 9 7.556 1.616 0.230 0.628 1.000 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 13 8.354 1.771 0.190 0.705 0.750 0.333 CB 1.266 13 residues pruned to eliminate duplicates Z: 67 28.094 1.847 0.715 0.543 0.879 0.576 CB 1.190 65 residues pruned to eliminate duplicates Z: 11 11.486 1.869 0.638 0.806 1.000 0.700 CB 0.908 11 residues pruned to eliminate duplicates Z: 63 24.318 1.899 0.350 0.532 0.871 0.548 CB 1.340 63 residues pruned to eliminate duplicates Z: 10 14.185 1.945 0.589 0.836 0.889 0.778 CB 1.288 10 residues pruned to eliminate duplicates Z: 12 13.334 1.840 0.420 0.808 1.000 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 25 14.135 1.829 0.418 0.559 0.917 0.500 CB 1.145 25 residues pruned to eliminate duplicates Z: 56 21.608 1.849 0.478 0.521 0.909 0.527 CB 1.149 56 residues pruned to eliminate duplicates Z: 26 12.025 1.813 0.474 0.540 0.800 0.520 CB 1.082 26 residues pruned to eliminate duplicates Z: 33 16.835 1.834 0.448 0.590 0.938 0.625 CB 1.097 33 residues pruned to eliminate duplicates Z: 24 11.968 1.850 0.248 0.544 0.913 0.565 CB 1.134 24 residues pruned to eliminate duplicates Z: 8 3.449 1.894 0.271 0.563 1.000 0.429 CB 0.510 8 residues pruned to eliminate duplicates Z: 8 3.985 1.779 0.180 0.332 0.714 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 43 23.306 1.896 0.495 0.707 0.905 0.667 CB 1.162 43 residues pruned to eliminate duplicates Z: 26 12.087 1.828 0.346 0.510 0.920 0.600 CB 1.057 26 residues pruned to eliminate duplicates Z: 11 7.139 1.878 0.430 0.388 0.800 0.500 CB 1.183 11 residues pruned to eliminate duplicates Z: 11 3.694 1.839 0.420 0.236 0.800 0.400 CB 0.760 11 residues pruned to eliminate duplicates Z: 18 7.189 1.842 0.292 0.315 0.882 0.588 CB 1.019 18 residues pruned to eliminate duplicates Z: 16 8.185 1.798 0.294 0.402 1.000 0.600 CB 1.007 16 residues pruned to eliminate duplicates Z: 10 4.337 1.743 0.392 0.261 0.889 0.556 CB 0.881 10 residues pruned to eliminate duplicates Z: 8 4.614 1.810 0.151 0.534 1.000 0.571 CB 0.810 8 residues pruned to eliminate duplicates Z: 10 4.011 1.735 0.405 0.463 0.778 0.444 CB 0.732 10 residues pruned to eliminate duplicates Z: 14 5.630 1.785 0.254 0.292 0.846 0.385 CB 1.041 14 residues pruned to eliminate duplicates Z: 9 5.419 1.838 0.346 0.365 0.875 0.250 CB 1.022 9 residues pruned to eliminate duplicates Z: 30 9.844 1.772 0.321 0.369 0.862 0.448 CB 1.042 30 residues pruned to eliminate duplicates Z: 40 11.688 1.782 0.287 0.476 0.821 0.385 CB 1.019 40 residues pruned to eliminate duplicates Z: 13 6.754 1.710 0.366 0.460 1.000 0.667 CB 0.869 13 residues pruned to eliminate duplicates Z: 7 4.176 1.383 0.830 0.319 0.833 0.333 N 0.988 7 residues pruned to eliminate duplicates Z: 12 8.679 1.977 0.179 0.359 1.000 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 11 8.156 2.021 0.148 0.423 0.800 0.400 CB 1.505 11 residues pruned to eliminate duplicates Z: 11 6.581 1.889 0.047 0.423 0.900 0.500 CB 1.266 11 residues pruned to eliminate duplicates Z: 12 5.560 1.877 0.064 0.362 0.727 0.455 CB 1.339 12 residues pruned to eliminate duplicates Z: 16 8.610 1.950 0.051 0.362 0.933 0.667 CB 1.348 16 residues pruned to eliminate duplicates Z: 13 8.818 1.888 0.395 0.438 0.833 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 14 11.758 1.934 0.197 0.465 1.000 0.615 CB 1.461 17 residues pruned to eliminate duplicates Z: 6 3.080 1.970 0.229 0.275 0.600 0.200 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 2.882 1.988 0.503 0.242 0.500 0.333 CB 1.061 7 residues pruned to eliminate duplicates Z: 22 5.774 1.764 0.286 0.254 0.667 0.429 CB 1.105 22 residues pruned to eliminate duplicates Z: 8 3.060 1.881 0.268 0.375 0.571 0.286 CB 0.970 8 residues pruned to eliminate duplicates Z: 17 7.008 1.846 0.441 0.457 0.750 0.500 CB 0.918 17 residues pruned to eliminate duplicates Z: 23 6.436 1.759 0.483 0.290 0.727 0.455 CB 0.916 23 residues pruned to eliminate duplicates Z: 13 5.448 1.711 0.404 0.442 0.750 0.583 CB 0.927 13 residues pruned to eliminate duplicates Z: 9 7.327 1.872 0.537 0.678 0.875 0.750 CB 0.873 9 residues pruned to eliminate duplicates Z: 22 6.647 1.801 0.336 0.317 0.762 0.381 CB 0.968 22 residues pruned to eliminate duplicates Z: 12 7.691 1.805 0.469 0.512 0.909 0.545 CB 0.951 12 residues pruned to eliminate duplicates Z: 13 6.042 1.711 0.637 0.438 0.750 0.583 CB 0.885 13 residues pruned to eliminate duplicates Z: 20 6.039 1.782 0.339 0.303 0.789 0.526 CB 0.917 20 residues pruned to eliminate duplicates Z: 12 4.708 1.759 0.434 0.322 0.727 0.455 CB 0.942 12 residues pruned to eliminate duplicates Z: 18 5.626 1.863 0.378 0.323 0.706 0.471 CB 0.915 18 residues pruned to eliminate duplicates Z: 9 7.891 1.823 0.453 0.552 0.875 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 18 9.348 1.718 0.214 0.531 1.000 0.706 CB 1.054 17 residues pruned to eliminate duplicates Z: 6 2.334 1.254 0.710 0.320 0.800 0.400 N 0.742 6 residues pruned to eliminate duplicates Z: 21 13.278 1.777 0.451 0.586 0.950 0.750 CB 1.117 21 residues pruned to eliminate duplicates Z: 11 8.526 1.668 0.324 0.439 0.900 0.700 N 1.445 11 residues pruned to eliminate duplicates Z: 13 9.154 1.722 0.489 0.460 0.833 0.667 CB 1.288 Z: 6 4.304 1.508 0.588 0.330 0.800 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 21 10.865 1.740 0.308 0.510 0.850 0.650 CB 1.244 21 residues pruned to eliminate duplicates Z: 21 10.131 1.752 0.478 0.388 0.800 0.400 CB 1.232 21 residues pruned to eliminate duplicates Z: 15 7.583 1.695 0.384 0.446 0.929 0.643 CB 0.983 15 residues pruned to eliminate duplicates Z: 29 11.858 1.736 0.243 0.500 0.893 0.607 CB 1.163 29 residues pruned to eliminate duplicates Z: 23 10.375 1.737 0.424 0.481 0.864 0.545 CB 1.056 23 residues pruned to eliminate duplicates Z: 22 12.336 1.778 0.305 0.519 0.952 0.571 CB 1.195 22 residues pruned to eliminate duplicates Z: 9 8.269 1.934 0.255 0.567 1.000 0.500 CB 1.129 9 residues pruned to eliminate duplicates Z: 7 7.790 1.824 0.418 0.708 1.000 0.833 CB 1.018 7 residues pruned to eliminate duplicates Z: 7 5.200 1.845 0.561 0.612 1.000 0.667 CB 0.663 7 residues pruned to eliminate duplicates Z: 12 4.625 1.595 0.221 0.503 0.818 0.455 CB 0.873 12 residues pruned to eliminate duplicates Z: 6 4.702 1.892 0.101 0.475 1.000 0.800 CB 1.035 14 residues pruned to eliminate duplicates Z: 9 3.286 1.778 0.086 0.267 0.750 0.375 CB 1.046 9 residues pruned to eliminate duplicates Z: 16 4.621 1.702 0.145 0.333 0.800 0.333 CB 0.919 16 residues pruned to eliminate duplicates Z: 13 6.209 1.828 0.171 0.437 0.917 0.417 CB 0.975 13 residues pruned to eliminate duplicates Z: 9 3.557 1.829 0.003 0.287 0.750 0.500 CB 1.161 9 residues pruned to eliminate duplicates Z: 16 4.894 1.746 0.073 0.252 0.933 0.533 CB 0.961 16 residues pruned to eliminate duplicates Z: 11 5.879 1.769 0.250 0.349 1.000 0.700 CB 0.991 11 residues pruned to eliminate duplicates Z: 14 3.458 1.750 -0.098 0.183 0.769 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 13 3.186 1.674 0.273 0.297 0.917 0.333 CB 0.591 13 residues pruned to eliminate duplicates Z: 17 4.404 1.720 -0.068 0.268 0.938 0.562 CB 0.954 17 residues pruned to eliminate duplicates Z: 17 5.287 1.695 0.218 0.287 0.875 0.438 CB 0.930 17 residues pruned to eliminate duplicates Z: 6 5.291 1.502 0.861 0.402 1.000 0.800 CA 0.938 6 residues pruned to eliminate duplicates Z: 18 9.751 1.727 0.464 0.521 0.941 0.647 CB 0.974 19 residues pruned to eliminate duplicates Z: 7 5.636 1.657 0.701 0.498 1.000 0.500 CB 0.818 7 residues pruned to eliminate duplicates Z: 23 15.284 1.939 0.514 0.438 0.909 0.500 CB 1.302 29 residues pruned to eliminate duplicates Z: 6 2.197 1.626 0.198 0.251 0.800 0.400 CB 0.839 6 residues pruned to eliminate duplicates Z: 25 12.441 1.892 0.506 0.332 0.833 0.583 CB 1.285 25 residues pruned to eliminate duplicates Z: 28 14.081 1.920 0.444 0.352 0.926 0.556 CB 1.239 28 residues pruned to eliminate duplicates Z: 30 13.542 1.900 0.378 0.339 0.966 0.552 CB 1.186 30 residues pruned to eliminate duplicates Z: 27 14.166 1.877 0.480 0.339 0.962 0.577 CB 1.239 26 residues pruned to eliminate duplicates Z: 6 2.636 1.525 0.482 0.332 0.800 0.600 CB 0.784 Z: 6 9.394 1.753 1.003 0.354 1.000 1.000 CA 1.401 6 residues pruned to eliminate duplicates Z: 8 4.149 1.391 0.538 0.463 0.714 0.714 CB 1.066 Z: 7 7.443 1.525 0.865 0.429 1.000 0.667 CA 1.149 7 residues pruned to eliminate duplicates Z: 47 24.284 1.940 0.366 0.522 0.891 0.630 CB 1.484 47 residues pruned to eliminate duplicates Z: 36 16.015 1.887 0.422 0.365 0.914 0.514 CB 1.276 50 residues pruned to eliminate duplicates Z: 23 24.780 2.021 0.495 0.679 0.909 0.818 CB 1.630 23 residues pruned to eliminate duplicates Z: 47 26.260 1.986 0.424 0.521 0.957 0.565 CB 1.401 54 residues pruned to eliminate duplicates Z: 43 30.773 1.959 0.601 0.620 0.929 0.738 CB 1.456 43 residues pruned to eliminate duplicates Z: 44 29.201 2.004 0.484 0.523 0.977 0.744 CB 1.498 44 residues pruned to eliminate duplicates Z: 28 24.249 2.009 0.519 0.601 0.889 0.704 CB 1.563 28 residues pruned to eliminate duplicates Z: 27 25.411 1.979 0.598 0.678 0.885 0.769 CB 1.512 27 residues pruned to eliminate duplicates Z: 42 23.740 1.943 0.441 0.586 0.829 0.659 CB 1.471 42 residues pruned to eliminate duplicates Z: 57 30.510 1.937 0.508 0.564 0.929 0.679 CB 1.414 57 residues pruned to eliminate duplicates Z: 17 20.507 2.055 0.514 0.657 0.875 0.688 N 1.627 17 residues pruned to eliminate duplicates Z: 26 22.278 1.877 0.544 0.624 0.920 0.760 CB 1.487 26 residues pruned to eliminate duplicates Z: 35 29.057 2.023 0.577 0.589 0.941 0.735 CB 1.524 35 residues pruned to eliminate duplicates Z: 23 16.709 1.987 0.438 0.463 0.818 0.591 N 1.582 23 residues pruned to eliminate duplicates Z: 26 27.796 1.979 0.558 0.730 0.920 0.920 CB 1.594 26 residues pruned to eliminate duplicates Z: 37 31.430 1.932 0.689 0.651 0.917 0.806 CB 1.522 37 residues pruned to eliminate duplicates Z: 20 20.413 1.947 0.727 0.573 0.842 0.684 N 1.542 20 residues pruned to eliminate duplicates Z: 48 28.433 1.934 0.614 0.581 0.872 0.638 CB 1.409 48 residues pruned to eliminate duplicates Z: 26 31.144 1.973 0.632 0.724 1.000 0.840 CB 1.581 26 residues pruned to eliminate duplicates Z: 34 34.145 1.964 0.670 0.742 0.939 0.879 CB 1.554 34 residues pruned to eliminate duplicates Z: 34 30.364 1.970 0.584 0.619 0.939 0.697 CB 1.611 34 residues pruned to eliminate duplicates Z: 36 29.606 1.935 0.608 0.655 0.914 0.800 CB 1.523 36 residues pruned to eliminate duplicates Z: 42 23.319 1.914 0.490 0.456 0.902 0.512 CB 1.479 42 residues pruned to eliminate duplicates Z: 8 7.542 1.694 0.096 0.744 0.857 0.714 CB 1.441 8 residues pruned to eliminate duplicates Z: 10 7.926 1.708 0.324 0.521 0.889 0.556 O 1.287 10 residues pruned to eliminate duplicates Z: 8 2.866 1.496 0.286 0.337 0.714 0.429 CB 0.943 Z: 10 11.397 1.919 0.250 0.832 0.889 0.889 CB 1.338 10 residues pruned to eliminate duplicates Z: 20 13.721 1.884 0.195 0.648 1.000 0.789 CB 1.219 20 residues pruned to eliminate duplicates Z: 11 10.671 1.762 0.052 0.888 1.000 0.900 CB 1.311 11 residues pruned to eliminate duplicates Z: 11 12.427 1.878 0.327 0.871 1.000 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 12 14.632 1.864 0.505 0.896 1.000 0.909 CB 1.126 12 residues pruned to eliminate duplicates Z: 10 12.540 1.874 0.315 0.916 1.000 1.000 CB 1.198 10 residues pruned to eliminate duplicates Z: 9 12.390 1.878 0.482 0.844 1.000 0.750 CB 1.171 9 residues pruned to eliminate duplicates Z: 24 9.453 1.853 0.189 0.382 0.870 0.435 CB 1.167 24 residues pruned to eliminate duplicates Z: 26 16.763 1.855 0.457 0.525 0.960 0.640 CB 1.261 26 residues pruned to eliminate duplicates Z: 12 16.732 1.909 0.708 0.772 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 9.718 1.732 0.572 0.666 0.833 0.500 CB 1.060 13 residues pruned to eliminate duplicates Z: 23 13.606 1.870 0.418 0.424 0.909 0.455 CB 1.302 23 residues pruned to eliminate duplicates Z: 22 12.126 1.917 0.396 0.442 0.857 0.476 CB 1.225 22 residues pruned to eliminate duplicates Z: 21 10.863 1.902 0.456 0.384 0.750 0.300 N 1.323 21 residues pruned to eliminate duplicates Z: 23 10.230 1.748 0.353 0.422 0.864 0.455 CB 1.158 23 residues pruned to eliminate duplicates Z: 19 10.374 1.828 0.397 0.360 0.833 0.389 N 1.337 19 residues pruned to eliminate duplicates Z: 23 10.534 1.811 0.368 0.465 0.864 0.500 CB 1.087 23 residues pruned to eliminate duplicates Z: 31 14.263 1.835 0.361 0.489 0.900 0.533 CB 1.172 31 residues pruned to eliminate duplicates Z: 23 14.254 1.908 0.410 0.497 0.909 0.545 CB 1.246 23 residues pruned to eliminate duplicates Z: 23 12.424 1.876 0.273 0.490 0.955 0.591 CB 1.174 23 residues pruned to eliminate duplicates Z: 8 3.403 1.693 0.229 0.160 0.857 0.286 CB 1.092 8 residues pruned to eliminate duplicates Z: 19 13.787 1.886 0.601 0.392 0.889 0.667 CB 1.359 19 residues pruned to eliminate duplicates Z: 13 7.936 1.819 0.407 0.248 0.917 0.583 CB 1.305 13 residues pruned to eliminate duplicates Z: 22 10.070 1.867 0.395 0.334 0.952 0.667 CB 1.062 22 residues pruned to eliminate duplicates Z: 12 6.433 1.855 0.288 0.278 0.818 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 10 9.322 1.884 0.453 0.382 1.000 0.778 CB 1.287 11 residues pruned to eliminate duplicates Z: 6 5.807 1.716 0.652 0.336 1.000 0.800 CA 1.096 6 residues pruned to eliminate duplicates Z: 39 17.622 1.778 0.641 0.459 0.921 0.658 CB 1.109 39 residues pruned to eliminate duplicates Z: 17 13.499 1.839 0.606 0.533 1.000 0.750 CB 1.106 17 residues pruned to eliminate duplicates Z: 21 18.732 1.894 0.658 0.672 1.000 0.850 CB 1.138 21 residues pruned to eliminate duplicates Z: 11 13.457 1.912 0.635 0.623 1.000 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 17 8.291 1.791 0.467 0.443 0.875 0.625 CB 0.956 17 residues pruned to eliminate duplicates Z: 8 19.577 2.041 0.844 0.768 1.000 1.000 CB 1.551 8 residues pruned to eliminate duplicates Z: 10 9.829 1.938 0.465 0.575 0.889 0.778 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 5.440 1.650 0.366 0.551 0.875 0.875 CB 0.928 9 residues pruned to eliminate duplicates Z: 13 12.624 1.658 0.752 0.674 0.917 0.833 CB 1.165 13 residues pruned to eliminate duplicates Z: 11 12.189 1.825 0.541 0.709 0.900 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 22 14.702 1.864 0.448 0.667 0.952 0.857 CB 1.070 22 residues pruned to eliminate duplicates Z: 25 19.959 1.890 0.610 0.674 0.958 0.667 CB 1.190 25 residues pruned to eliminate duplicates Z: 13 15.680 1.663 1.148 0.540 0.917 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 10 16.100 1.991 0.654 0.801 1.000 0.667 CB 1.253 10 residues pruned to eliminate duplicates Z: 10 16.499 1.817 0.926 0.909 0.889 0.778 CB 1.255 10 residues pruned to eliminate duplicates Z: 25 18.743 1.798 0.649 0.724 0.875 0.667 CB 1.205 25 residues pruned to eliminate duplicates Z: 10 16.644 1.961 0.901 0.803 0.889 0.667 CB 1.285 10 residues pruned to eliminate duplicates Z: 30 20.831 1.858 0.668 0.667 0.966 0.724 CB 1.109 30 residues pruned to eliminate duplicates Z: 16 22.285 1.916 0.937 0.811 0.867 0.600 CB 1.365 16 residues pruned to eliminate duplicates Z: 17 23.393 1.852 0.876 0.833 0.938 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 14 13.777 1.854 0.827 0.581 0.769 0.462 N 1.356 14 residues pruned to eliminate duplicates Z: 17 20.727 1.904 0.816 0.778 0.938 0.812 CB 1.251 17 residues pruned to eliminate duplicates Z: 12 17.030 1.840 1.023 0.713 0.818 0.545 N 1.390 12 residues pruned to eliminate duplicates Z: 25 17.809 1.676 0.809 0.636 0.958 0.417 CB 1.102 25 residues pruned to eliminate duplicates Z: 28 19.188 1.786 0.556 0.707 0.889 0.630 CB 1.239 28 residues pruned to eliminate duplicates Z: 15 7.071 1.535 0.495 0.398 0.714 0.429 N 1.284 15 residues pruned to eliminate duplicates Z: 30 20.558 1.787 0.649 0.680 0.862 0.517 CB 1.274 31 residues pruned to eliminate duplicates Z: 20 25.357 1.862 0.805 0.897 0.947 0.737 CB 1.308 20 residues pruned to eliminate duplicates Z: 30 19.877 1.720 0.663 0.716 0.931 0.655 CB 1.139 30 residues pruned to eliminate duplicates Z: 37 20.250 1.792 0.454 0.638 0.917 0.528 CB 1.242 37 residues pruned to eliminate duplicates Z: 15 14.753 1.772 0.280 0.760 1.000 0.714 CB 1.380 14 residues pruned to eliminate duplicates Z: 14 12.585 1.762 0.220 0.820 1.000 0.846 CA 1.230 13 residues pruned to eliminate duplicates Z: 12 14.230 1.826 0.261 0.862 1.000 0.818 CA 1.369 12 residues pruned to eliminate duplicates Z: 11 12.404 1.810 0.489 0.778 0.900 0.800 CA 1.265 11 residues pruned to eliminate duplicates Z: 16 11.735 1.810 0.186 0.721 0.933 0.667 CB 1.238 16 residues pruned to eliminate duplicates Z: 28 18.445 1.800 0.585 0.627 0.852 0.593 CB 1.296 28 residues pruned to eliminate duplicates Z: 9 13.657 1.983 0.382 0.784 1.000 0.750 CA 1.372 9 residues pruned to eliminate duplicates Z: 11 9.601 1.758 0.524 0.595 0.800 0.700 N 1.293 11 residues pruned to eliminate duplicates Z: 14 11.121 1.821 0.286 0.720 0.846 0.692 CB 1.275 14 residues pruned to eliminate duplicates Z: 11 10.510 1.807 0.311 0.779 0.900 0.700 CA 1.219 11 residues pruned to eliminate duplicates Z: 12 11.265 1.715 0.476 0.803 0.909 0.818 CA 1.133 12 residues pruned to eliminate duplicates Z: 16 9.541 1.774 0.240 0.707 0.800 0.733 CB 1.159 16 residues pruned to eliminate duplicates Z: 8 4.185 1.799 -0.009 0.191 1.000 0.286 CB 1.283 Z: 6 5.518 1.658 0.575 0.474 0.800 0.600 N 1.213 5 residues pruned to eliminate duplicates Z: 6 7.366 1.786 0.856 0.335 0.800 0.200 N 1.487 6 residues pruned to eliminate duplicates Z: 13 9.533 1.832 0.642 0.416 0.917 0.500 CB 1.090 13 residues pruned to eliminate duplicates Z: 16 8.594 1.678 0.748 0.453 0.867 0.467 CB 0.915 16 residues pruned to eliminate duplicates Z: 15 5.284 1.801 0.251 0.366 0.786 0.429 CB 0.920 15 residues pruned to eliminate duplicates Z: 13 11.252 1.875 0.786 0.462 0.833 0.583 CB 1.210 13 residues pruned to eliminate duplicates Z: 13 12.356 1.921 0.753 0.416 1.000 0.667 CB 1.156 18 residues pruned to eliminate duplicates Z: 7 6.284 1.642 0.706 0.340 0.833 0.667 CB 1.309 Z: 11 4.081 1.344 0.258 0.699 0.900 0.600 CB 0.708 6 residues pruned to eliminate duplicates Z: 6 7.339 2.061 0.489 0.299 0.800 0.800 CB 1.673 8 residues pruned to eliminate duplicates Z: 6 5.018 1.544 0.258 0.480 1.000 0.800 C 1.179 4 residues pruned to eliminate duplicates 642 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 18 D: 6 E: 6 F: 6 G: 18 H: 19 I: 9 J: 12 K: 20 L: 121 M: 25 N: 86 O: 13 P: 15 Q: 50 R: 31 S: 55 T: 26 U: 57 V: 9 W: 18 X: 9 CC for partial structure against native data = 31.16 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.508, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.584, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.732 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.740 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.47 - 4.33 - 3.77 - 3.42 - 3.17 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.719 0.781 0.742 0.684 0.668 0.655 0.623 0.571 0.535 0.523 0.862 0.902 0.873 0.810 0.794 0.791 0.751 0.697 0.649 0.628 N 4563 4527 4574 4557 4576 4557 4511 4780 4326 4423 Estimated mean FOM = 0.651 Pseudo-free CC = 67.59 % Best trace (cycle 1 with CC 38.39%) was saved as ./2f4l-2.5-parrot-hancs/2f4l-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 4.9 - FFTs and peak-searches 11.2 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 703.3 - Tripeptide search 6585.8 - Chain tracing 0.0 - NCS analysis 55.0 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:24:40 Total time: 7361.44 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 123.35 Used memory is bytes: 21977944