++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:25:14 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.ins Phases from ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.phi Native data from ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.hkl Listing output to ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.lst Phases output to ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.phs Poly-Ala trace output to ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 29837 Reflections read from file ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.phi 29837 Reflections read from file ./1vlu-3.0-parrot-hancs/1vlu-3.0-parrot-hancs.hkl 29837 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000335h^2 +0.000064k^2 +0.000274l^2 +0.000000kl +0.000000hl +0.000000hk 25 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.754 = 0.276, Contrast = 0.434, Connect. = 0.631 for dens.mod. cycle 1 = 0.284, Contrast = 0.496, Connect. = 0.629 for dens.mod. cycle 2 = 0.298, Contrast = 0.664, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.733, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.807, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.864, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.903, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.928, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.945, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.955, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2364 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 601 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 8.462 1.779 0.743 0.333 0.588 0.529 CB 1.351 B: 16 9.979 1.816 0.608 0.346 0.733 0.333 CB 1.421 9 residues pruned to eliminate duplicates C: 8 13.077 1.993 0.755 0.459 1.000 0.714 CB 1.473 D: 15 8.134 1.943 0.619 0.152 0.714 0.286 CB 1.484 E: 10 5.068 1.837 0.363 0.309 0.667 0.556 CB 1.252 F: 14 7.151 1.711 0.353 0.412 0.769 0.231 CB 1.221 G: 14 11.746 1.854 0.725 0.438 0.692 0.462 CB 1.569 8 residues pruned to eliminate duplicates H: 8 7.855 1.745 0.738 0.343 0.857 0.429 O 1.355 6 1.555 1.678 0.174 0.113 0.600 0.200 N 0.960 ? I: 11 5.313 1.824 0.639 0.254 0.500 0.300 O 1.491 5 residues pruned to eliminate duplicates J: 17 15.347 1.826 0.682 0.462 0.812 0.625 N 1.599 K: 13 6.676 1.667 0.663 0.401 0.583 0.333 CB 1.324 L: 8 6.119 1.771 0.474 0.346 0.714 0.714 CB 1.466 M: 9 5.489 1.647 0.461 0.257 0.750 0.500 N 1.421 N: 8 5.149 1.939 0.203 0.468 0.857 0.571 CB 1.006 O: 11 11.191 1.941 0.280 0.404 1.000 0.400 CB 1.574 P: 11 7.889 1.826 0.422 0.332 0.800 0.400 N 1.443 8 residues pruned to eliminate duplicates Q: 14 8.897 1.716 0.694 0.308 0.769 0.462 CB 1.365 R: 8 4.148 1.482 0.811 0.207 0.714 0.571 CB 1.157 8 residues pruned to eliminate duplicates S: 13 8.147 1.720 0.664 0.392 0.833 0.500 CB 1.105 T: 11 10.549 1.788 0.882 0.472 0.800 0.600 CB 1.275 U: 7 6.865 1.774 0.813 0.478 0.667 0.500 CB 1.337 V: 7 4.154 1.863 0.082 0.354 0.667 0.333 CB 1.476 W: 7 9.498 1.953 0.603 0.520 0.833 0.500 O 1.457 4 residues pruned to eliminate duplicates X: 6 14.832 2.021 0.527 0.760 1.000 0.600 CB 1.707 Y: 9 10.605 1.825 0.513 0.651 0.750 0.750 O 1.572 Z: 9 7.140 1.930 0.471 0.278 0.750 0.375 CB 1.523 4 residues pruned to eliminate duplicates Z: 26 17.463 1.766 0.746 0.773 0.800 0.400 CB 1.112 Z: 14 7.136 1.667 0.357 0.376 0.846 0.462 CB 1.180 Z: 6 4.654 1.650 0.210 0.628 0.800 0.600 O 1.156 Z: 8 6.766 1.562 0.280 0.575 1.000 0.857 O 1.191 Z: 12 16.832 1.788 0.654 0.780 0.909 0.727 CB 1.474 Z: 8 8.019 1.777 0.559 0.414 1.000 0.286 CB 1.196 Z: 11 8.798 1.602 0.714 0.512 0.900 0.400 CB 1.113 Z: 14 7.253 1.699 0.622 0.230 0.769 0.385 CB 1.300 Z: 11 11.382 1.917 0.638 0.364 0.800 0.500 O 1.659 11 residues pruned to eliminate duplicates Z: 12 9.003 1.653 0.953 0.755 0.636 0.545 CB 1.053 8 residues pruned to eliminate duplicates Z: 6 2.532 1.548 0.214 0.476 0.600 0.400 O 1.029 Z: 19 8.987 1.715 0.482 0.349 0.778 0.333 CB 1.263 Z: 7 10.939 1.829 0.744 0.652 0.833 0.667 N 1.459 7 residues pruned to eliminate duplicates Z: 6 5.354 1.453 0.750 0.762 1.000 0.600 CB 0.746 Z: 17 21.020 1.853 0.874 0.788 0.812 0.625 O 1.446 Z: 8 10.262 1.846 0.330 0.630 0.857 0.571 CB 1.631 Z: 7 18.909 1.863 1.589 0.728 0.833 0.667 N 1.564 7 residues pruned to eliminate duplicates Z: 6 3.074 1.680 0.235 0.377 0.600 0.600 CB 1.259 6 residues pruned to eliminate duplicates Z: 10 14.456 1.734 0.711 0.882 1.000 1.000 CB 1.175 Z: 7 4.146 1.720 0.339 0.282 0.667 0.500 N 1.410 Z: 6 3.476 1.655 0.484 0.478 0.800 0.200 CB 0.809 Z: 10 15.980 1.781 0.805 0.881 1.000 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 9 14.756 1.689 0.795 0.863 1.000 0.625 O 1.262 Z: 6 3.832 1.589 1.029 0.438 0.800 0.600 CB 0.708 Z: 15 6.463 1.601 0.333 0.393 0.929 0.500 CB 0.976 Z: 12 3.866 1.778 0.439 0.128 0.636 0.364 CB 1.139 Z: 16 14.212 1.898 0.772 0.431 0.800 0.667 CB 1.465 14 residues pruned to eliminate duplicates Z: 9 5.098 1.663 0.339 0.797 0.875 0.750 CB 0.713 Z: 8 4.833 1.730 0.167 0.595 0.857 0.571 CB 0.964 Z: 22 14.379 1.678 0.566 0.747 0.810 0.667 CB 1.183 22 residues pruned to eliminate duplicates Z: 7 9.072 2.036 0.374 0.766 1.000 0.500 CB 1.046 Z: 12 7.886 1.743 0.403 0.456 0.909 0.545 CB 1.119 Z: 10 4.454 1.701 1.009 0.579 0.444 0.333 CB 0.906 Z: 9 4.364 1.873 0.362 0.221 0.625 0.375 CB 1.342 Z: 6 3.499 1.525 0.049 0.478 0.800 0.400 O 1.251 Z: 24 16.166 1.683 0.880 0.834 0.783 0.652 CB 1.021 Z: 8 14.009 1.843 0.717 0.803 1.000 1.000 CB 1.283 8 residues pruned to eliminate duplicates Z: 7 3.386 1.511 -0.022 0.578 0.833 0.667 N 1.041 Z: 13 4.101 1.490 0.693 0.223 0.583 0.250 CB 1.113 Z: 8 5.514 1.710 0.866 0.401 0.714 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 7 3.149 1.492 0.051 0.664 0.833 0.667 N 0.844 Z: 21 17.684 1.786 0.856 0.736 0.700 0.550 CB 1.379 21 residues pruned to eliminate duplicates Z: 15 6.926 1.766 0.755 0.359 0.643 0.429 CB 1.082 Z: 25 8.055 1.743 0.437 0.212 0.667 0.250 CB 1.383 Z: 9 4.049 1.501 0.498 0.618 0.750 0.625 CB 0.759 Z: 10 4.661 1.717 0.324 0.332 0.667 0.333 CB 1.232 10 residues pruned to eliminate duplicates Z: 12 6.590 1.775 0.539 0.231 0.727 0.364 CB 1.368 Z: 11 9.272 1.818 0.346 0.478 0.800 0.400 CB 1.531 11 residues pruned to eliminate duplicates Z: 14 5.039 1.551 0.585 0.239 0.692 0.308 CB 1.112 Z: 7 2.365 1.599 0.252 0.344 0.500 0.333 CB 1.142 Z: 7 6.764 1.779 0.376 0.342 0.833 0.333 O 1.609 Z: 8 6.388 1.477 0.551 0.681 0.857 0.429 CB 1.041 7 residues pruned to eliminate duplicates Z: 20 13.608 1.678 0.634 0.687 0.737 0.526 CB 1.302 20 residues pruned to eliminate duplicates Z: 7 9.442 1.703 0.365 0.732 1.000 0.833 N 1.346 Z: 23 16.151 1.737 0.779 0.773 0.727 0.636 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 5.990 1.588 0.143 0.527 1.000 0.667 C 1.312 Z: 6 7.078 1.750 0.242 0.505 1.000 0.600 C 1.449 Z: 7 11.217 1.832 0.917 0.830 0.833 0.833 CB 1.177 Z: 6 8.162 1.726 0.544 0.778 0.800 0.600 N 1.340 Z: 17 4.365 1.634 0.423 0.224 0.562 0.312 CB 1.153 Z: 9 14.135 1.770 0.876 0.761 1.000 0.375 CB 1.194 Z: 7 13.366 1.897 0.579 0.735 1.000 0.833 O 1.475 7 residues pruned to eliminate duplicates Z: 11 14.198 1.767 0.792 0.748 0.900 0.400 CB 1.263 Z: 6 5.665 1.774 0.165 0.570 0.800 0.600 N 1.432 6 residues pruned to eliminate duplicates Z: 9 10.926 1.783 1.050 0.468 0.750 0.500 O 1.455 Z: 7 3.326 1.507 0.591 0.491 0.667 0.500 CB 0.857 Z: 7 9.543 1.684 1.004 0.764 1.000 0.667 O 0.913 Z: 17 8.884 1.645 0.491 0.359 0.750 0.562 CB 1.407 Z: 6 6.419 1.502 0.639 0.826 1.000 1.000 CB 0.879 Z: 23 28.240 1.868 0.789 0.866 1.000 0.818 O 1.318 17 residues pruned to eliminate duplicates Z: 6 6.227 1.554 0.766 0.608 0.800 0.400 N 1.145 Z: 13 9.912 1.568 0.459 0.699 0.917 0.833 N 1.138 7 residues pruned to eliminate duplicates Z: 12 14.980 1.760 0.843 0.867 1.000 0.818 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 9.576 1.917 0.793 0.494 0.833 0.500 CB 1.373 14 residues pruned to eliminate duplicates Z: 6 7.350 1.711 0.505 0.775 0.800 0.400 N 1.251 6 residues pruned to eliminate duplicates Z: 8 8.799 1.827 0.810 0.562 0.714 0.571 CB 1.325 Z: 8 3.917 1.407 0.669 0.389 0.857 0.429 N 0.827 Z: 8 4.858 1.838 0.860 0.168 0.714 0.429 CB 1.125 10 residues pruned to eliminate duplicates Z: 6 7.321 1.832 0.361 0.567 0.800 0.800 CB 1.537 Z: 7 6.374 1.753 0.304 0.441 0.833 0.500 CB 1.452 Z: 6 7.800 1.808 0.594 0.445 0.800 0.400 N 1.600 7 residues pruned to eliminate duplicates Z: 8 7.906 1.699 0.401 0.448 1.000 0.714 N 1.324 8 residues pruned to eliminate duplicates Z: 6 9.835 1.933 0.428 0.540 1.000 0.600 O 1.532 Z: 11 4.597 1.236 0.810 0.663 0.800 0.400 CB 0.699 Z: 11 13.438 1.863 0.599 0.625 0.900 0.500 CB 1.409 Z: 11 10.085 1.688 0.544 0.568 0.900 0.700 CB 1.272 11 residues pruned to eliminate duplicates Z: 9 5.215 1.428 1.191 0.312 0.625 0.375 CB 1.162 Z: 8 3.286 1.614 0.300 0.420 0.714 0.714 CB 0.901 Z: 8 3.201 1.491 0.328 0.224 0.714 0.429 N 1.182 Z: 7 9.946 1.768 0.655 0.530 1.000 0.833 N 1.348 7 residues pruned to eliminate duplicates Z: 6 3.701 1.617 0.702 0.270 0.600 0.600 N 1.302 Z: 15 15.885 1.785 0.951 0.736 0.786 0.643 CB 1.255 17 residues pruned to eliminate duplicates Z: 7 4.612 1.768 0.442 0.399 0.667 0.333 CB 1.232 Z: 11 13.764 1.717 0.674 0.728 0.900 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 9 8.338 1.805 0.703 0.390 0.875 0.500 O 1.231 Z: 8 5.640 1.803 0.682 0.337 0.714 0.571 CB 1.176 Z: 13 7.577 1.739 0.577 0.359 0.750 0.583 CB 1.238 11 residues pruned to eliminate duplicates Z: 6 3.981 1.836 -0.108 0.449 0.800 0.400 CB 1.431 Z: 13 7.231 1.598 0.782 0.305 0.667 0.250 CB 1.367 Z: 16 19.382 1.842 0.808 0.733 0.933 0.800 O 1.306 16 residues pruned to eliminate duplicates Z: 14 11.057 1.676 0.695 0.754 0.769 0.615 CB 1.119 14 residues pruned to eliminate duplicates Z: 12 11.711 1.631 0.600 0.812 1.000 0.636 O 1.032 8 residues pruned to eliminate duplicates Z: 6 8.272 1.837 0.191 0.620 1.000 0.600 O 1.510 6 residues pruned to eliminate duplicates Z: 13 8.429 1.737 0.845 0.593 0.667 0.417 CB 1.042 13 residues pruned to eliminate duplicates Z: 12 4.927 1.580 0.315 0.319 0.727 0.273 O 1.201 Z: 6 5.473 1.507 0.338 0.491 1.000 0.600 O 1.225 Z: 6 8.322 1.832 0.562 0.497 0.800 0.800 O 1.631 Z: 8 5.328 1.514 0.194 0.502 0.857 0.571 N 1.298 Z: 9 11.300 1.415 0.681 0.870 1.000 0.875 N 1.225 11 residues pruned to eliminate duplicates Z: 10 5.200 1.713 0.587 0.310 0.778 0.333 N 1.012 Z: 9 7.379 1.471 0.568 0.569 0.875 0.500 CB 1.210 Z: 7 6.706 1.924 0.612 0.540 0.833 0.500 CB 1.019 Z: 6 3.182 1.430 0.087 0.426 0.800 0.400 C 1.236 Z: 8 4.113 1.594 0.616 0.296 0.571 0.429 O 1.326 8 residues pruned to eliminate duplicates Z: 6 7.096 1.653 0.650 0.696 0.800 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 6.124 1.698 0.506 0.461 0.800 0.400 O 1.394 Z: 9 5.708 1.864 0.507 0.308 0.625 0.375 CB 1.423 8 residues pruned to eliminate duplicates Z: 6 6.197 1.708 0.038 0.670 1.000 1.000 N 1.335 Z: 7 5.398 1.704 0.067 0.654 0.833 0.667 N 1.260 Z: 10 10.515 1.810 0.520 0.786 0.778 0.556 CB 1.274 Z: 6 4.690 1.702 0.196 0.385 0.800 0.600 N 1.456 Z: 9 9.881 1.875 0.293 0.415 1.000 0.625 N 1.574 6 residues pruned to eliminate duplicates Z: 14 17.370 1.646 0.874 0.890 0.923 0.692 CB 1.217 11 residues pruned to eliminate duplicates Z: 7 3.014 1.595 0.122 0.586 0.667 0.667 CB 0.950 Z: 13 7.180 1.584 0.529 0.429 0.917 0.333 CB 1.004 Z: 9 4.227 1.682 0.526 0.396 0.625 0.500 CB 1.039 Z: 18 12.571 1.832 0.488 0.474 0.824 0.471 CB 1.394 10 residues pruned to eliminate duplicates Z: 17 15.754 1.843 0.829 0.815 0.750 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 6 3.253 1.775 0.381 0.295 0.600 0.600 CB 1.244 Z: 24 9.992 1.697 0.426 0.459 0.696 0.304 CB 1.291 32 residues pruned to eliminate duplicates Z: 13 7.002 1.651 0.880 0.293 0.667 0.250 CB 1.231 Z: 6 6.150 1.581 0.246 0.701 1.000 0.400 O 1.163 6 residues pruned to eliminate duplicates Z: 8 5.570 1.731 0.315 0.357 0.714 0.571 CB 1.511 Z: 8 12.400 1.734 0.785 0.902 1.000 1.000 O 1.080 8 residues pruned to eliminate duplicates Z: 14 10.784 1.825 0.562 0.446 0.923 0.615 CB 1.201 7 residues pruned to eliminate duplicates Z: 13 14.466 1.645 0.778 0.847 0.917 0.833 CB 1.156 13 residues pruned to eliminate duplicates Z: 16 8.131 1.665 0.819 0.381 0.733 0.333 CB 1.074 23 residues pruned to eliminate duplicates Z: 6 3.429 1.678 0.203 0.421 0.600 0.600 CB 1.375 Z: 11 8.199 1.639 0.472 0.670 0.900 0.700 O 1.020 9 residues pruned to eliminate duplicates Z: 14 9.082 1.741 0.401 0.678 0.692 0.385 CB 1.267 Z: 21 21.256 1.821 0.735 0.788 0.950 0.700 O 1.230 21 residues pruned to eliminate duplicates Z: 15 12.894 1.659 0.676 0.809 0.929 0.571 CB 1.020 21 residues pruned to eliminate duplicates Z: 23 10.835 1.745 0.685 0.348 0.727 0.545 CB 1.274 18 residues pruned to eliminate duplicates Z: 8 5.358 1.409 0.741 0.699 0.857 0.714 CB 0.804 8 residues pruned to eliminate duplicates Z: 7 11.764 1.840 0.782 0.736 0.833 0.833 O 1.421 Z: 12 7.792 1.739 0.560 0.505 0.636 0.455 CB 1.354 6 residues pruned to eliminate duplicates Z: 11 4.841 1.590 0.341 0.289 0.800 0.200 CB 1.137 Z: 7 2.765 1.585 0.144 0.424 0.833 0.500 CB 0.809 Z: 7 4.843 1.697 0.495 0.440 0.667 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 13 3.988 1.606 0.520 0.373 0.667 0.417 CB 0.811 7 1.121 1.667 0.242 0.397 0.833 0.333 CB 0.296 ? Z: 11 6.972 1.791 0.645 0.283 0.700 0.300 N 1.366 11 residues pruned to eliminate duplicates Z: 6 9.538 1.601 1.514 0.848 0.800 0.800 N 0.982 Z: 7 6.183 1.598 -0.017 0.787 1.000 1.000 N 1.249 Z: 13 9.277 1.648 0.808 0.824 0.750 0.333 CB 0.905 7 residues pruned to eliminate duplicates Z: 11 8.591 1.754 0.417 0.540 0.800 0.500 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 10.939 1.611 0.652 0.699 0.818 0.636 CB 1.263 Z: 12 13.195 1.663 0.752 0.885 0.909 0.818 O 1.085 Z: 19 8.649 1.790 0.534 0.912 0.944 0.778 CB 0.557 10 residues pruned to eliminate duplicates Z: 7 3.222 1.688 0.376 0.220 0.667 0.333 CB 1.179 6 1.410 1.324 0.489 0.437 0.600 0.400 CB 0.569 ? Z: 6 3.390 1.762 0.325 0.280 0.600 0.400 CB 1.387 Z: 18 16.384 1.689 0.684 0.848 0.882 0.765 CB 1.175 13 residues pruned to eliminate duplicates Z: 10 7.462 1.737 0.430 0.740 0.889 0.667 CB 0.908 9 residues pruned to eliminate duplicates Z: 8 5.903 1.744 0.804 0.804 1.000 0.714 CB 0.544 Z: 12 7.789 1.721 0.871 0.330 0.636 0.545 N 1.381 Z: 6 9.195 1.518 1.019 0.846 1.000 1.000 N 0.997 6 residues pruned to eliminate duplicates Z: 13 16.860 1.810 0.839 0.684 0.917 0.750 N 1.348 9 residues pruned to eliminate duplicates Z: 18 17.473 1.696 0.887 0.784 0.824 0.588 CB 1.252 18 residues pruned to eliminate duplicates Z: 9 10.070 1.594 0.700 0.890 1.000 0.875 O 0.945 10 residues pruned to eliminate duplicates Z: 7 2.527 1.414 1.090 0.240 0.500 0.333 N 0.943 Z: 6 4.613 1.515 0.380 0.611 0.800 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 2.688 1.704 0.184 0.350 0.600 0.400 O 1.168 Z: 11 7.669 1.672 0.575 0.434 0.700 0.500 N 1.409 Z: 9 2.264 1.470 0.400 0.327 0.500 0.250 CB 0.941 Z: 7 6.864 1.674 0.325 0.527 0.833 0.667 CB 1.476 Z: 18 9.200 1.683 0.892 0.465 0.588 0.412 N 1.235 12 residues pruned to eliminate duplicates 9 1.384 1.470 0.337 0.117 0.625 0.375 CB 0.646 ? Z: 6 2.752 1.347 0.344 0.465 0.800 0.400 N 0.881 Z: 18 12.858 1.702 0.819 0.421 0.824 0.529 N 1.328 13 residues pruned to eliminate duplicates Z: 8 8.173 1.651 0.667 0.885 1.000 0.857 O 0.811 8 residues pruned to eliminate duplicates Z: 8 2.588 1.590 0.961 0.228 0.571 0.286 CB 0.754 Z: 17 6.465 1.634 0.250 0.376 0.750 0.375 CB 1.204 11 residues pruned to eliminate duplicates Z: 9 2.147 1.546 0.332 0.207 0.750 0.500 CB 0.695 6 1.244 1.378 -0.047 0.314 0.600 0.600 CB 0.867 ? Z: 7 4.140 1.598 0.679 0.379 0.667 0.500 CB 1.074 Z: 11 4.966 1.710 0.712 0.332 0.600 0.300 CB 1.075 11 residues pruned to eliminate duplicates Z: 24 10.762 1.808 0.568 0.288 0.783 0.435 CB 1.283 12 residues pruned to eliminate duplicates Z: 18 8.697 1.735 0.469 0.384 0.706 0.412 CB 1.326 Z: 18 14.631 1.675 0.700 0.722 0.882 0.529 O 1.156 18 residues pruned to eliminate duplicates Z: 7 6.698 1.483 0.778 0.850 0.833 0.500 N 0.921 7 residues pruned to eliminate duplicates Z: 8 7.027 1.496 0.604 0.819 0.857 0.571 CB 0.979 7 residues pruned to eliminate duplicates Z: 8 4.076 1.609 0.708 0.416 0.571 0.429 CB 1.071 Z: 7 3.115 1.492 0.629 0.245 0.667 0.500 CB 1.053 Z: 15 7.067 1.618 0.301 0.362 0.786 0.429 N 1.324 Z: 10 3.537 1.413 0.062 0.421 0.778 0.556 CB 1.097 Z: 7 7.168 1.591 0.831 0.529 0.833 0.500 CB 1.171 6 residues pruned to eliminate duplicates Z: 9 2.820 1.429 0.248 0.187 0.875 0.500 O 0.930 Z: 20 12.382 1.708 0.767 0.671 0.737 0.421 CB 1.090 20 residues pruned to eliminate duplicates Z: 7 4.323 1.687 0.263 0.341 0.667 0.500 N 1.477 Z: 8 2.917 1.708 0.292 0.272 0.571 0.286 CB 1.133 8 residues pruned to eliminate duplicates Z: 6 2.734 1.580 0.462 0.302 0.600 0.600 CB 1.100 Z: 10 5.173 1.596 0.556 0.567 0.889 0.556 CB 0.732 Z: 22 15.262 1.757 0.597 0.723 0.714 0.476 CB 1.359 22 residues pruned to eliminate duplicates Z: 14 5.199 1.762 0.646 0.220 0.692 0.385 CB 0.998 16 residues pruned to eliminate duplicates Z: 19 11.189 1.673 0.574 0.747 0.778 0.500 CB 1.032 19 residues pruned to eliminate duplicates Z: 7 4.533 1.028 0.750 0.786 1.000 0.667 CB 0.800 Z: 11 5.154 1.565 0.272 0.226 0.900 0.500 CB 1.254 Z: 6 4.458 1.720 0.674 0.100 0.800 0.200 CB 1.443 6 residues pruned to eliminate duplicates Z: 10 5.372 1.618 0.302 0.444 0.889 0.778 N 1.014 7 residues pruned to eliminate duplicates Z: 10 5.080 1.707 0.341 0.290 0.778 0.444 O 1.204 Z: 12 4.222 1.481 0.619 0.346 0.636 0.545 CB 0.986 Z: 9 4.233 1.598 0.283 0.359 0.750 0.500 N 1.133 Z: 6 4.220 1.696 0.912 0.594 0.600 0.600 CB 0.886 Z: 6 3.886 1.575 0.172 0.389 1.000 0.600 CB 1.059 Z: 6 5.814 1.589 0.242 0.699 0.800 0.600 O 1.373 Z: 7 3.415 1.743 0.383 0.366 0.500 0.167 CB 1.336 7 residues pruned to eliminate duplicates Z: 8 4.882 1.618 0.058 0.511 0.857 0.429 N 1.244 Z: 12 8.563 1.717 0.608 0.612 0.636 0.364 CB 1.321 12 residues pruned to eliminate duplicates Z: 19 16.387 1.752 0.820 0.748 0.722 0.444 CB 1.345 19 residues pruned to eliminate duplicates Z: 7 3.232 1.518 0.499 0.388 0.667 0.333 N 0.980 Z: 11 5.028 1.687 0.507 0.279 0.700 0.600 CB 1.147 18 residues pruned to eliminate duplicates Z: 11 5.925 1.480 0.652 0.541 0.800 0.500 CB 0.920 Z: 13 7.819 1.640 0.733 0.634 0.667 0.333 CB 1.051 Z: 12 15.460 1.735 0.572 0.855 0.909 0.273 N 1.388 12 residues pruned to eliminate duplicates Z: 6 4.597 1.652 0.305 0.454 0.800 0.600 CB 1.249 Z: 6 2.089 1.374 0.334 0.518 0.800 0.400 CB 0.626 Z: 6 2.142 1.156 0.058 0.760 0.800 0.800 O 0.777 Z: 14 7.708 1.778 0.249 0.801 1.000 0.615 CB 0.740 Z: 7 5.902 2.048 -0.045 0.294 1.000 0.167 CB 1.550 5 residues pruned to eliminate duplicates Z: 7 2.600 1.615 0.075 0.346 1.000 0.500 CB 0.722 Z: 8 2.992 1.230 0.969 0.236 0.571 0.571 CB 1.109 Z: 11 12.269 1.856 0.956 0.666 0.800 0.800 CB 1.145 19 residues pruned to eliminate duplicates Z: 8 9.400 1.661 0.239 0.809 1.000 0.571 CB 1.319 Z: 7 6.356 1.777 0.440 0.562 0.667 0.667 N 1.432 7 residues pruned to eliminate duplicates Z: 13 7.373 1.737 0.613 0.534 0.833 0.583 CB 0.881 Z: 8 6.444 1.390 0.769 0.635 0.857 0.571 CB 1.018 Z: 11 6.318 1.632 0.656 0.370 0.700 0.500 N 1.214 6 residues pruned to eliminate duplicates Z: 7 3.216 1.391 0.511 0.526 0.667 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 24 28.726 1.822 0.879 0.824 0.913 0.783 CB 1.447 34 residues pruned to eliminate duplicates Z: 6 9.014 1.651 1.066 0.823 0.800 0.800 CB 1.116 19 residues pruned to eliminate duplicates Z: 6 2.294 1.654 -0.191 0.534 0.800 0.600 CB 0.926 Z: 8 6.187 1.696 0.774 0.375 0.714 0.429 CB 1.244 Z: 10 6.527 1.618 0.749 0.455 0.778 0.667 N 1.034 10 residues pruned to eliminate duplicates Z: 8 7.098 1.681 0.421 0.451 0.857 0.571 CB 1.378 Z: 8 3.407 1.728 0.272 0.871 1.000 0.857 CB 0.427 Z: 8 6.711 1.734 0.896 0.441 0.714 0.429 N 1.148 8 residues pruned to eliminate duplicates Z: 6 2.287 1.544 0.021 0.342 0.600 0.600 CB 1.284 Z: 12 6.787 1.534 0.549 0.624 0.818 0.455 N 0.937 7 residues pruned to eliminate duplicates Z: 6 4.537 1.708 0.449 0.275 0.800 0.400 CB 1.322 Z: 6 4.390 1.522 0.209 0.637 0.800 0.800 CB 1.173 Z: 7 4.112 1.644 0.019 0.540 0.833 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 17 10.913 1.676 0.362 0.586 0.812 0.562 O 1.354 Z: 8 8.352 1.772 0.487 0.570 0.857 0.571 O 1.306 9 residues pruned to eliminate duplicates Z: 9 15.084 1.652 0.828 0.734 1.000 0.625 O 1.431 Z: 17 16.282 1.814 0.886 0.875 0.875 0.500 CB 0.989 17 residues pruned to eliminate duplicates Z: 7 2.306 1.340 -0.027 0.439 0.833 0.500 CB 0.923 Z: 8 10.099 1.827 0.488 0.582 0.857 0.429 O 1.514 7 residues pruned to eliminate duplicates 8 1.624 1.363 0.321 0.223 0.571 0.286 CB 0.826 ? Z: 7 5.595 1.608 0.212 0.542 0.833 0.667 CB 1.350 Z: 9 3.589 1.293 0.588 0.545 0.875 0.625 CB 0.676 Z: 11 4.716 1.571 0.704 0.307 0.800 0.400 CB 0.862 10 residues pruned to eliminate duplicates Z: 9 2.214 1.493 0.526 0.371 0.500 0.500 CB 0.789 5 residues pruned to eliminate duplicates Z: 6 6.627 1.616 0.168 0.666 1.000 1.000 CB 1.347 Z: 6 3.900 1.710 0.846 0.379 0.600 0.400 N 1.047 5 residues pruned to eliminate duplicates Z: 9 18.150 1.829 1.118 0.732 0.875 0.500 CB 1.536 9 residues pruned to eliminate duplicates Z: 10 8.972 1.612 0.671 0.375 1.000 0.444 CB 1.270 Z: 9 5.218 1.602 0.190 0.444 0.875 0.500 CB 1.171 Z: 12 13.825 1.696 0.693 0.828 1.000 0.727 CB 1.093 10 residues pruned to eliminate duplicates Z: 12 6.666 1.569 0.596 0.345 0.727 0.273 CB 1.306 Z: 22 24.432 1.733 1.020 0.836 0.810 0.714 CB 1.408 20 residues pruned to eliminate duplicates 6 1.944 1.461 0.262 0.319 0.600 0.600 N 0.961 ? Z: 7 3.273 1.645 0.414 0.212 0.667 0.333 N 1.211 3 residues pruned to eliminate duplicates Z: 7 3.671 1.539 0.220 0.374 0.667 0.333 N 1.370 Z: 8 5.625 1.684 0.647 0.540 0.714 0.429 CB 1.032 Z: 8 4.877 1.962 0.329 0.400 0.857 0.286 CB 0.916 Z: 7 4.426 1.583 0.317 0.513 0.833 0.500 N 1.027 Z: 8 5.742 1.830 0.733 0.296 0.571 0.429 N 1.504 Z: 9 4.906 1.628 0.152 0.481 0.750 0.500 CB 1.256 11 residues pruned to eliminate duplicates Z: 10 5.859 1.618 0.583 0.526 0.667 0.333 CB 1.115 10 residues pruned to eliminate duplicates Z: 7 6.807 1.621 0.878 0.778 0.833 0.833 CB 0.858 Z: 8 6.144 1.463 0.379 0.742 0.857 0.571 CB 1.081 7 residues pruned to eliminate duplicates Z: 13 9.573 1.752 0.172 0.508 1.000 0.583 CB 1.336 12 residues pruned to eliminate duplicates 504 residues left after pruning, divided into chains as follows: A: 14 B: 11 C: 12 D: 10 E: 16 F: 15 G: 6 H: 7 I: 7 J: 6 K: 23 L: 17 M: 9 N: 12 O: 6 P: 18 Q: 7 R: 17 S: 6 T: 30 U: 6 V: 10 W: 15 X: 11 Y: 13 Z: 6 Z: 26 Z: 7 Z: 6 Z: 26 Z: 8 Z: 9 Z: 13 Z: 7 Z: 25 Z: 18 Z: 26 Z: 9 Z: 14 CC for partial structure against native data = 35.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.788, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.919, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.934, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.944, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.945, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.947, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.943, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.941, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.937, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2384 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 539 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 21.767 1.890 0.737 0.848 0.833 0.667 O 1.391 B: 8 8.100 2.108 0.693 0.359 0.714 0.714 CB 1.398 C: 14 11.512 2.014 0.615 0.377 0.769 0.462 CB 1.455 D: 8 9.594 1.690 0.550 0.794 0.857 0.571 O 1.249 E: 19 14.028 1.841 0.903 0.321 0.778 0.611 CB 1.478 F: 16 8.724 1.859 0.442 0.338 0.733 0.333 CB 1.369 9 residues pruned to eliminate duplicates G: 9 6.682 1.839 0.545 0.378 0.750 0.750 N 1.262 H: 11 12.587 1.807 0.505 0.852 0.900 0.900 O 1.203 8 residues pruned to eliminate duplicates I: 8 17.692 2.082 0.833 0.697 0.857 0.714 CB 1.708 9 residues pruned to eliminate duplicates J: 10 10.823 2.012 0.132 0.539 1.000 0.778 CB 1.524 K: 7 5.523 2.021 0.815 0.241 0.500 0.500 CB 1.659 L: 19 8.725 1.668 0.511 0.247 0.833 0.389 CB 1.311 10 residues pruned to eliminate duplicates M: 9 9.459 2.136 0.330 0.352 0.750 0.625 CB 1.842 9 residues pruned to eliminate duplicates N: 14 8.492 1.771 0.428 0.452 0.769 0.462 CB 1.272 O: 14 7.533 1.918 0.266 0.309 0.769 0.615 CB 1.383 14 residues pruned to eliminate duplicates P: 20 12.177 1.841 0.695 0.373 0.789 0.474 CB 1.299 Q: 11 5.996 1.808 0.761 0.301 0.500 0.200 O 1.487 R: 16 11.607 1.789 0.565 0.576 0.733 0.667 CB 1.356 10 residues pruned to eliminate duplicates S: 20 28.340 1.913 0.962 0.828 0.895 0.684 CB 1.458 19 residues pruned to eliminate duplicates T: 6 6.007 1.809 0.203 0.671 0.800 0.800 CB 1.317 U: 17 8.368 1.766 0.233 0.360 0.875 0.500 CB 1.278 11 residues pruned to eliminate duplicates V: 7 4.509 1.879 0.662 0.326 0.500 0.500 CB 1.428 7 1.943 1.322 0.489 0.356 0.500 0.333 O 0.941 ? W: 9 13.823 1.711 0.690 0.901 1.000 0.875 O 1.207 X: 9 5.597 1.911 -0.011 0.470 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates Y: 14 7.779 1.677 0.603 0.695 0.846 0.462 CB 0.793 Z: 8 11.894 1.931 0.975 0.397 0.857 0.714 CB 1.533 8 residues pruned to eliminate duplicates Z: 13 12.415 1.983 0.395 0.378 0.917 0.583 O 1.609 13 residues pruned to eliminate duplicates Z: 16 19.907 2.012 0.620 0.806 0.933 0.733 CB 1.294 Z: 21 19.713 1.869 0.485 0.853 0.950 0.800 O 1.235 20 residues pruned to eliminate duplicates Z: 18 20.122 2.016 0.781 0.885 0.824 0.412 CB 1.192 17 residues pruned to eliminate duplicates Z: 23 25.055 2.020 0.505 0.799 0.909 0.773 CB 1.487 21 residues pruned to eliminate duplicates Z: 22 18.168 1.960 0.561 0.803 0.857 0.524 CB 1.160 22 residues pruned to eliminate duplicates Z: 14 9.106 2.057 0.603 0.238 0.692 0.308 CB 1.500 Z: 9 7.367 1.790 0.661 0.599 0.750 0.375 CB 1.062 Z: 16 9.827 1.743 0.582 0.604 0.733 0.333 CB 1.136 16 residues pruned to eliminate duplicates Z: 20 13.260 1.816 0.440 0.505 0.947 0.526 CB 1.221 20 residues pruned to eliminate duplicates Z: 6 6.978 1.962 0.313 0.629 1.000 0.800 CB 1.073 Z: 17 19.477 1.985 0.801 0.693 0.812 0.625 CB 1.406 14 residues pruned to eliminate duplicates Z: 11 6.015 1.840 0.928 0.473 0.500 0.400 CB 1.102 Z: 17 29.799 1.926 1.004 0.818 0.938 0.688 O 1.562 17 residues pruned to eliminate duplicates Z: 21 26.784 2.022 0.421 0.894 1.000 0.950 CB 1.495 20 residues pruned to eliminate duplicates Z: 14 14.175 1.709 0.579 0.868 0.923 0.846 CB 1.153 Z: 6 10.717 1.955 0.695 0.758 0.800 0.600 CB 1.437 Z: 7 7.268 1.928 0.179 0.355 1.000 0.333 N 1.527 Z: 12 10.865 1.839 0.415 0.837 0.727 0.727 CB 1.295 12 residues pruned to eliminate duplicates Z: 7 6.993 1.873 0.565 0.591 0.667 0.667 CB 1.339 Z: 15 22.602 1.875 0.635 0.883 1.000 0.786 CB 1.424 Z: 9 2.942 1.509 0.274 0.199 0.750 0.375 CB 1.031 Z: 10 6.832 1.694 0.605 0.377 0.778 0.444 CB 1.229 Z: 8 5.037 1.730 -0.019 0.668 1.000 0.571 CB 0.960 Z: 11 6.255 1.683 0.786 0.265 0.700 0.300 N 1.228 Z: 6 5.685 1.806 0.189 0.498 0.800 0.400 N 1.482 Z: 7 12.481 1.872 0.453 0.792 1.000 0.833 O 1.450 Z: 11 6.030 1.930 0.505 0.269 0.600 0.400 CB 1.422 Z: 8 7.668 1.663 0.578 0.593 0.857 0.571 N 1.179 Z: 8 7.078 2.077 0.522 0.285 0.857 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 7 5.399 1.569 0.733 0.305 0.833 0.500 N 1.208 Z: 8 5.973 1.665 0.648 0.692 0.571 0.429 CB 1.208 Z: 8 3.621 1.665 0.105 0.585 0.714 0.571 CB 0.960 Z: 10 12.814 1.891 0.631 0.490 1.000 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 23 25.869 1.880 0.726 0.832 0.955 0.864 CB 1.337 23 residues pruned to eliminate duplicates Z: 7 9.284 1.908 0.288 0.534 1.000 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 6 4.672 1.683 0.388 0.458 0.800 0.600 CB 1.167 Z: 10 5.952 1.767 0.250 0.386 0.889 0.222 CB 1.142 7 residues pruned to eliminate duplicates Z: 25 18.622 1.775 0.645 0.834 0.958 0.833 O 1.019 13 residues pruned to eliminate duplicates Z: 13 5.193 1.690 0.260 0.387 0.833 0.250 CB 0.952 Z: 13 6.669 1.619 0.351 0.425 0.833 0.333 CB 1.142 13 residues pruned to eliminate duplicates Z: 18 24.227 1.918 0.765 0.835 1.000 0.765 CB 1.300 18 residues pruned to eliminate duplicates 6 1.887 1.804 0.421 0.321 0.600 0.400 CB 0.668 ? Z: 11 8.795 1.981 0.388 0.380 0.700 0.300 CB 1.643 10 residues pruned to eliminate duplicates Z: 13 14.536 1.781 0.453 0.893 1.000 0.833 CB 1.164 14 residues pruned to eliminate duplicates Z: 18 15.486 1.753 0.490 0.761 0.882 0.588 O 1.293 17 residues pruned to eliminate duplicates Z: 9 9.163 1.880 0.575 0.493 0.750 0.750 CB 1.468 14 residues pruned to eliminate duplicates Z: 6 4.267 1.788 0.509 0.285 0.600 0.400 C 1.501 Z: 20 13.499 1.922 0.495 0.487 0.737 0.526 CB 1.481 10 residues pruned to eliminate duplicates Z: 8 4.982 1.782 -0.015 0.544 0.857 0.429 CB 1.198 Z: 13 12.299 1.667 0.596 0.774 0.917 0.583 O 1.143 Z: 14 12.874 1.971 0.500 0.594 0.846 0.692 CB 1.304 10 residues pruned to eliminate duplicates Z: 23 16.787 1.820 0.568 0.603 0.864 0.682 CB 1.317 22 residues pruned to eliminate duplicates Z: 13 10.350 1.759 0.323 0.764 0.833 0.750 O 1.219 Z: 19 26.144 1.920 0.700 0.755 0.944 0.556 CB 1.593 14 residues pruned to eliminate duplicates Z: 6 2.604 1.588 0.742 0.619 1.000 0.600 CB 0.376 Z: 7 2.785 1.759 -0.136 0.349 1.000 0.500 CB 0.881 Z: 7 3.813 1.890 0.207 0.215 0.667 0.500 CB 1.431 Z: 8 4.413 1.496 0.813 0.646 0.714 0.429 CB 0.751 Z: 7 4.806 1.606 0.163 0.465 0.833 0.500 CB 1.307 Z: 12 7.644 1.664 0.782 0.360 0.727 0.364 CB 1.243 Z: 13 19.785 1.855 0.815 0.891 1.000 0.833 CB 1.220 Z: 8 8.030 1.747 0.384 0.493 0.857 0.429 N 1.475 8 residues pruned to eliminate duplicates Z: 7 4.315 1.575 0.413 0.485 0.667 0.667 CB 1.205 Z: 6 11.913 1.969 1.097 0.599 1.000 1.000 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 4.605 1.825 0.029 0.370 1.000 0.600 N 1.261 Z: 16 13.136 1.916 0.435 0.743 0.800 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 15 8.726 1.860 0.478 0.470 0.571 0.500 CB 1.530 15 residues pruned to eliminate duplicates Z: 16 10.342 1.826 0.441 0.707 0.733 0.600 CB 1.146 24 residues pruned to eliminate duplicates Z: 8 6.371 1.644 0.464 0.829 0.857 0.571 CB 0.878 Z: 17 7.584 1.518 0.701 0.783 0.812 0.438 CB 0.704 Z: 12 7.062 1.820 0.617 0.323 0.636 0.545 N 1.381 Z: 10 4.363 1.594 0.537 0.557 0.889 0.778 CB 0.632 Z: 11 2.412 1.600 0.287 0.154 0.500 0.200 N 1.133 8 residues pruned to eliminate duplicates Z: 9 9.810 1.703 1.031 0.523 0.750 0.625 CB 1.307 Z: 12 8.468 1.935 0.522 0.650 0.818 0.818 CB 0.921 Z: 6 3.536 1.612 0.027 0.279 1.000 0.400 CB 1.227 Z: 7 17.050 1.944 0.657 0.832 1.000 1.000 N 1.623 6 residues pruned to eliminate duplicates Z: 14 12.994 1.692 0.507 0.909 0.923 0.769 CB 1.087 14 residues pruned to eliminate duplicates Z: 11 7.031 1.845 0.461 0.308 0.700 0.500 N 1.458 7 residues pruned to eliminate duplicates Z: 22 9.049 1.691 0.450 0.382 0.714 0.429 CB 1.278 18 residues pruned to eliminate duplicates Z: 15 14.364 1.738 0.766 0.820 0.786 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 8 3.419 1.727 0.571 0.352 0.571 0.429 O 0.979 Z: 12 3.957 1.675 0.316 0.362 0.636 0.273 CB 0.986 Z: 8 7.495 1.654 0.651 0.739 0.571 0.286 CB 1.465 Z: 6 5.691 1.771 0.599 0.627 1.000 0.600 CB 0.797 Z: 6 16.964 1.956 0.878 0.826 1.000 1.000 CB 1.557 6 residues pruned to eliminate duplicates Z: 7 11.482 1.810 0.895 0.843 1.000 0.667 CB 1.018 7 residues pruned to eliminate duplicates 6 1.638 1.252 0.508 0.300 0.800 0.400 CB 0.607 ? Z: 11 7.056 1.723 0.494 0.484 0.800 0.500 N 1.101 11 residues pruned to eliminate duplicates Z: 10 11.551 1.945 0.475 0.721 0.889 0.778 CB 1.237 Z: 10 6.842 1.824 0.257 0.377 0.778 0.556 CB 1.458 6 residues pruned to eliminate duplicates Z: 6 2.703 1.826 0.119 0.832 1.000 0.600 CB 0.444 Z: 9 14.746 1.782 0.686 0.794 1.000 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 10 4.584 1.493 0.449 0.642 1.000 0.444 CB 0.619 Z: 6 6.318 1.994 0.132 0.597 0.800 0.600 O 1.426 Z: 11 7.379 1.826 0.471 0.427 0.800 0.300 CB 1.172 Z: 7 7.776 1.644 0.552 0.440 1.000 0.667 N 1.324 Z: 9 4.119 1.810 0.299 0.280 0.625 0.250 O 1.270 Z: 10 6.073 1.573 0.724 0.435 0.778 0.556 CB 1.027 8 1.793 1.350 0.932 0.102 0.571 0.286 CB 0.756 ? Z: 10 8.327 1.549 0.794 0.708 0.889 0.444 CB 0.931 Z: 6 4.653 2.016 0.131 0.677 0.800 0.600 O 0.969 Z: 7 4.756 1.776 0.809 0.688 0.833 0.500 CB 0.611 Z: 6 4.211 1.512 0.807 0.693 0.800 0.400 CB 0.723 Z: 19 12.811 1.773 0.528 0.610 0.833 0.611 CB 1.206 19 residues pruned to eliminate duplicates Z: 21 6.551 1.680 0.537 0.326 0.650 0.350 CB 1.057 21 residues pruned to eliminate duplicates Z: 7 4.961 1.459 0.364 0.672 0.833 0.667 CB 1.042 Z: 13 3.248 1.642 0.237 0.371 0.583 0.250 CB 0.908 Z: 8 3.492 1.643 0.113 0.408 0.571 0.429 CB 1.391 Z: 11 18.936 1.951 0.745 0.815 0.900 0.800 O 1.486 11 residues pruned to eliminate duplicates Z: 6 5.786 1.718 0.531 0.713 0.800 0.400 CB 1.013 Z: 10 4.760 1.700 0.412 0.853 0.778 0.556 CB 0.628 10 residues pruned to eliminate duplicates 6 1.328 1.351 0.341 0.270 0.400 0.400 CB 1.065 ? Z: 7 4.485 1.366 0.796 0.414 1.000 0.500 N 0.816 Z: 26 22.426 1.799 0.689 0.854 0.920 0.680 CB 1.185 27 residues pruned to eliminate duplicates Z: 13 5.576 1.702 0.561 0.447 0.667 0.417 CB 0.960 8 residues pruned to eliminate duplicates Z: 10 16.345 1.901 0.346 0.902 1.000 1.000 O 1.518 10 residues pruned to eliminate duplicates Z: 8 7.207 1.826 0.468 0.445 0.714 0.714 O 1.505 Z: 17 13.959 1.760 0.482 0.871 1.000 0.750 CB 0.976 Z: 7 4.941 1.432 0.184 0.689 0.833 0.500 O 1.200 Z: 12 10.693 1.566 0.755 0.628 0.909 0.636 CB 1.144 Z: 8 4.742 1.609 1.113 0.272 0.571 0.286 N 1.195 Z: 12 14.539 1.762 0.726 0.637 0.818 0.545 N 1.548 12 residues pruned to eliminate duplicates Z: 14 11.244 2.060 0.666 0.340 0.769 0.462 CB 1.407 13 residues pruned to eliminate duplicates Z: 7 4.670 1.933 0.358 0.469 0.833 0.833 CB 0.900 7 residues pruned to eliminate duplicates Z: 11 6.327 1.667 0.556 0.263 0.800 0.400 CB 1.264 Z: 10 4.151 1.596 0.454 0.300 0.778 0.444 CB 0.959 Z: 11 7.030 1.704 0.571 0.517 0.800 0.600 CB 1.021 10 residues pruned to eliminate duplicates Z: 6 3.167 1.562 -0.006 0.427 1.000 0.600 CB 0.984 Z: 11 11.911 1.709 0.669 0.829 0.900 0.800 CB 1.104 3 residues pruned to eliminate duplicates Z: 15 7.422 1.624 0.493 0.478 0.714 0.429 CB 1.171 12 residues pruned to eliminate duplicates Z: 8 3.279 1.509 -0.174 0.577 0.857 0.429 CB 1.077 Z: 6 3.412 1.868 -0.209 0.391 0.800 0.600 O 1.449 6 residues pruned to eliminate duplicates Z: 9 10.198 1.553 0.785 0.785 1.000 0.750 CB 1.013 8 residues pruned to eliminate duplicates Z: 7 8.815 1.924 0.515 0.848 0.833 0.833 CB 1.099 Z: 8 7.698 1.671 0.563 0.493 1.000 0.429 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 5.445 1.671 0.696 0.664 0.571 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 14 9.411 1.998 0.894 0.845 1.000 1.000 CB 0.513 21 residues pruned to eliminate duplicates Z: 7 2.505 1.691 -0.087 0.432 0.833 0.667 CB 0.853 Z: 12 13.136 1.757 0.448 0.640 0.909 0.818 CB 1.501 12 residues pruned to eliminate duplicates Z: 6 4.471 1.543 0.694 0.333 0.800 0.400 C 1.148 Z: 11 4.505 1.398 0.343 0.296 0.900 0.400 CB 1.059 Z: 10 5.131 1.515 0.583 0.661 0.667 0.222 CB 0.921 Z: 21 6.689 1.725 0.547 0.294 0.600 0.350 CB 1.177 21 residues pruned to eliminate duplicates Z: 16 20.533 1.968 0.807 0.702 0.733 0.600 CB 1.690 16 residues pruned to eliminate duplicates Z: 8 4.475 1.785 0.250 0.552 0.857 0.571 CB 0.841 Z: 6 4.014 1.467 0.436 0.273 1.000 0.600 CB 1.103 Z: 6 4.189 1.207 0.525 0.857 1.000 0.800 N 0.750 Z: 9 6.319 1.761 0.783 0.445 0.750 0.750 CB 1.004 9 residues pruned to eliminate duplicates Z: 10 3.566 1.680 0.541 0.251 0.667 0.444 CB 0.917 Z: 11 5.745 1.592 0.433 0.375 0.700 0.300 O 1.300 Z: 6 2.069 1.677 0.361 0.249 0.600 0.400 CB 0.903 Z: 7 4.512 1.567 0.378 0.259 0.833 0.667 O 1.349 Z: 8 5.425 1.848 0.144 0.384 0.857 0.429 CB 1.280 Z: 6 5.353 1.583 0.512 0.358 1.000 0.400 N 1.166 Z: 7 5.097 1.730 0.092 0.555 0.833 0.500 CB 1.253 Z: 10 7.373 1.562 0.216 0.754 1.000 0.667 CB 1.032 Z: 20 18.024 1.728 1.030 0.848 0.895 0.526 CB 0.977 37 residues pruned to eliminate duplicates Z: 14 5.095 1.680 0.626 0.124 0.615 0.385 CB 1.347 7 1.692 1.124 0.544 0.274 0.667 0.333 N 0.771 ? Z: 9 2.347 1.558 0.552 0.308 0.375 0.125 CB 1.133 Z: 6 7.721 1.965 0.554 0.826 1.000 1.000 CB 0.853 Z: 8 4.317 1.584 -0.012 0.452 0.857 0.429 N 1.278 Z: 6 5.378 1.643 0.337 0.418 1.000 0.600 CB 1.193 Z: 17 10.941 1.636 0.761 0.804 0.938 0.625 CB 0.776 24 residues pruned to eliminate duplicates Z: 21 18.480 1.773 0.823 0.816 0.900 0.700 CB 1.080 21 residues pruned to eliminate duplicates Z: 6 6.007 1.885 0.074 0.838 0.800 0.800 O 1.240 6 residues pruned to eliminate duplicates Z: 11 12.813 1.909 0.568 0.867 0.800 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 2.799 1.490 0.739 0.206 0.571 0.429 N 1.012 Z: 6 5.686 1.775 0.247 0.607 0.800 0.800 CB 1.297 Z: 10 5.566 1.681 0.635 0.466 0.778 0.556 CB 0.898 Z: 8 6.042 1.905 0.856 0.251 0.571 0.429 O 1.506 8 residues pruned to eliminate duplicates Z: 8 4.913 1.424 0.821 0.335 0.857 0.429 CB 1.001 Z: 6 4.131 1.481 0.163 0.298 1.000 0.800 N 1.344 Z: 12 5.270 1.644 0.612 0.260 0.636 0.273 CB 1.240 Z: 6 5.248 1.731 0.270 0.560 1.000 1.000 CB 1.008 Z: 9 4.132 1.731 0.558 0.296 0.875 0.500 CB 0.778 Z: 7 2.520 1.692 0.176 0.114 0.667 0.333 N 1.262 Z: 16 10.046 1.796 0.763 0.332 0.800 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 8 2.713 1.431 0.058 0.221 0.857 0.429 CB 1.096 Z: 8 3.716 1.629 0.055 0.511 1.000 0.857 N 0.809 Z: 21 20.305 1.876 0.507 0.848 0.950 0.850 O 1.254 21 residues pruned to eliminate duplicates Z: 7 4.155 1.635 0.375 0.575 0.667 0.333 CB 1.052 7 residues pruned to eliminate duplicates 6 1.129 1.410 0.609 0.300 0.600 0.400 CB 0.464 ? Z: 12 2.958 1.301 0.374 0.345 0.727 0.455 CB 0.812 Z: 8 8.288 1.764 0.844 0.534 0.714 0.429 CB 1.305 6 residues pruned to eliminate duplicates Z: 6 4.266 1.726 0.274 0.495 0.800 0.400 O 1.090 6 residues pruned to eliminate duplicates Z: 12 14.386 1.643 0.850 0.844 0.818 0.818 CB 1.299 12 residues pruned to eliminate duplicates Z: 6 3.542 1.835 0.653 0.852 1.000 1.000 CB 0.386 Z: 15 12.184 1.698 0.406 0.632 0.929 0.571 N 1.298 15 residues pruned to eliminate duplicates Z: 7 5.127 1.562 0.774 0.679 0.667 0.333 CB 0.961 7 residues pruned to eliminate duplicates Z: 10 12.709 1.552 0.872 0.805 1.000 0.444 CB 1.117 8 residues pruned to eliminate duplicates Z: 15 6.750 1.613 0.257 0.414 0.857 0.357 CB 1.135 12 residues pruned to eliminate duplicates Z: 6 9.956 1.861 0.272 0.801 1.000 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 9 9.532 1.723 0.862 0.285 1.000 0.500 N 1.338 6 residues pruned to eliminate duplicates Z: 17 10.669 1.768 0.368 0.735 0.875 0.562 CB 1.021 34 residues pruned to eliminate duplicates Z: 11 6.863 1.284 1.099 0.607 0.800 0.500 N 0.909 Z: 8 3.109 1.831 0.151 0.252 0.714 0.429 CB 1.038 5 residues pruned to eliminate duplicates Z: 10 7.240 1.561 0.370 0.545 0.889 0.444 CB 1.214 Z: 10 4.395 1.453 0.408 0.310 0.778 0.556 N 1.136 10 residues pruned to eliminate duplicates Z: 20 8.977 1.654 0.280 0.521 0.789 0.421 N 1.207 Z: 13 7.764 1.688 0.225 0.403 0.833 0.500 CB 1.441 Z: 9 11.008 1.676 0.490 0.578 1.000 0.375 CB 1.445 Z: 26 24.562 1.869 0.663 0.821 0.880 0.600 CB 1.360 26 residues pruned to eliminate duplicates Z: 7 4.221 1.244 0.109 0.650 1.000 0.333 N 1.086 Z: 11 6.204 1.599 0.165 0.429 0.900 0.500 CB 1.261 Z: 10 4.459 1.642 0.143 0.402 0.778 0.556 N 1.129 Z: 9 6.606 1.407 0.831 0.550 0.875 0.625 O 0.986 Z: 7 3.775 1.733 0.116 0.430 0.667 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 13 6.242 1.608 0.531 0.405 0.833 0.417 N 0.970 Z: 8 4.144 1.367 0.312 0.383 0.857 0.714 CB 1.153 Z: 6 2.326 1.430 0.698 0.295 0.600 0.400 CB 0.898 Z: 13 9.508 1.742 0.534 0.467 0.750 0.500 O 1.416 19 residues pruned to eliminate duplicates Z: 8 4.163 1.491 0.234 0.685 1.000 0.571 CB 0.722 7 residues pruned to eliminate duplicates Z: 13 5.528 1.697 0.258 0.365 0.917 0.500 CB 0.943 Z: 10 7.597 1.946 0.109 0.360 0.778 0.444 N 1.754 18 residues pruned to eliminate duplicates Z: 9 3.086 1.474 0.254 0.230 0.750 0.375 CB 1.078 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 5.725 1.769 0.197 0.162 0.867 0.333 CB 1.218 9 residues pruned to eliminate duplicates 7 1.863 1.415 -0.010 0.501 0.500 0.333 CB 1.084 ? Z: 6 3.392 1.474 0.202 0.582 0.800 0.600 O 0.989 Z: 7 7.824 1.786 0.821 0.317 0.833 0.333 CB 1.442 6 residues pruned to eliminate duplicates Z: 10 4.721 1.907 0.343 0.444 0.667 0.333 CB 0.976 17 residues pruned to eliminate duplicates Z: 9 9.403 1.997 0.516 0.387 0.875 0.750 CB 1.414 9 residues pruned to eliminate duplicates Z: 14 9.043 1.875 0.510 0.357 0.923 0.538 CB 1.119 14 residues pruned to eliminate duplicates Z: 16 7.693 1.853 0.349 0.355 0.800 0.600 CB 1.162 16 residues pruned to eliminate duplicates Z: 15 9.829 1.887 0.476 0.267 0.786 0.357 N 1.565 17 residues pruned to eliminate duplicates Z: 6 2.577 1.708 0.183 0.468 0.600 0.400 O 0.983 6 residues pruned to eliminate duplicates Z: 8 2.316 1.776 0.198 0.098 0.571 0.143 N 1.204 8 residues pruned to eliminate duplicates Z: 12 5.464 1.707 0.260 0.234 0.818 0.364 CB 1.276 11 residues pruned to eliminate duplicates Z: 11 22.575 1.921 0.691 0.885 1.000 0.900 CB 1.586 11 residues pruned to eliminate duplicates Z: 16 11.494 1.878 0.475 0.465 0.867 0.467 CB 1.280 16 residues pruned to eliminate duplicates Z: 17 11.072 1.811 0.489 0.420 0.750 0.312 CB 1.488 17 residues pruned to eliminate duplicates Z: 13 12.610 1.828 0.603 0.535 0.750 0.417 N 1.600 13 residues pruned to eliminate duplicates Z: 30 14.242 1.928 0.437 0.369 0.862 0.552 CB 1.274 30 residues pruned to eliminate duplicates Z: 18 11.173 1.861 0.297 0.473 0.824 0.529 CB 1.401 18 residues pruned to eliminate duplicates Z: 13 14.986 1.925 0.561 0.734 0.833 0.750 CB 1.400 13 residues pruned to eliminate duplicates Z: 21 12.114 1.830 0.469 0.495 0.700 0.550 O 1.447 21 residues pruned to eliminate duplicates Z: 30 13.526 1.918 0.313 0.362 0.897 0.448 CB 1.291 30 residues pruned to eliminate duplicates Z: 11 20.696 1.951 0.652 0.878 0.900 0.900 CB 1.638 11 residues pruned to eliminate duplicates Z: 8 10.523 1.996 0.431 0.685 0.857 0.571 CB 1.372 8 residues pruned to eliminate duplicates Z: 14 13.983 1.903 0.764 0.499 1.000 0.615 CB 1.157 14 residues pruned to eliminate duplicates Z: 18 13.458 1.849 0.680 0.505 0.882 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 11 11.789 1.772 0.408 0.874 1.000 1.000 CB 1.087 11 residues pruned to eliminate duplicates Z: 14 16.782 1.973 0.690 0.650 1.000 0.846 CB 1.214 14 residues pruned to eliminate duplicates Z: 18 15.767 1.922 0.569 0.610 0.941 0.882 CB 1.214 17 residues pruned to eliminate duplicates Z: 9 14.368 1.899 0.663 0.863 1.000 0.625 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 9.840 1.856 0.444 0.815 0.889 0.333 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 6.919 1.690 0.540 0.677 0.833 0.667 O 1.106 Z: 7 4.700 1.685 0.534 0.478 0.667 0.333 O 1.138 7 residues pruned to eliminate duplicates Z: 16 7.966 1.912 0.471 0.264 0.667 0.400 CB 1.436 23 residues pruned to eliminate duplicates Z: 16 8.390 1.901 0.325 0.337 0.733 0.333 CB 1.401 12 residues pruned to eliminate duplicates Z: 8 9.408 1.721 0.594 0.742 0.857 0.714 CB 1.217 20 residues pruned to eliminate duplicates Z: 6 6.267 1.672 0.648 0.768 1.000 0.200 CB 0.802 6 residues pruned to eliminate duplicates Z: 22 10.088 1.788 0.426 0.345 0.762 0.429 CB 1.341 36 residues pruned to eliminate duplicates Z: 15 9.523 1.630 0.889 0.454 0.714 0.571 N 1.213 15 residues pruned to eliminate duplicates Z: 14 11.483 1.964 0.789 0.392 0.846 0.462 CB 1.200 18 residues pruned to eliminate duplicates Z: 9 7.187 1.715 0.576 0.360 0.875 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 16 9.377 1.880 0.463 0.354 0.800 0.267 CB 1.288 16 residues pruned to eliminate duplicates Z: 18 10.222 1.865 0.711 0.374 0.765 0.471 CB 1.162 15 residues pruned to eliminate duplicates Z: 9 8.827 1.406 0.588 0.597 1.000 0.500 C 1.274 9 residues pruned to eliminate duplicates Z: 16 11.793 1.853 0.423 0.421 0.867 0.400 CB 1.447 17 residues pruned to eliminate duplicates Z: 8 6.124 1.650 0.455 0.760 0.857 0.857 CB 0.893 Z: 23 12.984 1.650 0.647 0.774 0.818 0.636 CB 0.978 25 residues pruned to eliminate duplicates Z: 16 16.888 1.659 0.702 0.897 0.933 0.800 CB 1.185 16 residues pruned to eliminate duplicates Z: 32 18.818 1.634 0.886 0.842 0.903 0.710 CB 0.905 26 residues pruned to eliminate duplicates Z: 16 14.654 1.663 0.924 0.826 0.867 0.533 CB 1.029 16 residues pruned to eliminate duplicates Z: 15 11.053 1.686 0.706 0.513 0.929 0.571 CB 1.092 10 residues pruned to eliminate duplicates Z: 7 14.360 1.763 0.903 0.867 1.000 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 11 10.262 1.780 0.901 0.737 0.700 0.500 CB 1.108 11 residues pruned to eliminate duplicates Z: 12 7.436 1.697 0.754 0.728 0.727 0.545 CB 0.844 12 residues pruned to eliminate duplicates Z: 16 7.900 1.731 0.717 0.581 0.733 0.600 CB 0.866 16 residues pruned to eliminate duplicates Z: 7 4.156 1.716 0.477 0.691 0.833 0.667 CB 0.674 7 residues pruned to eliminate duplicates Z: 9 6.528 1.674 0.534 0.716 0.875 0.750 CB 0.845 9 residues pruned to eliminate duplicates Z: 7 4.608 1.629 0.586 0.556 0.833 0.667 CB 0.827 7 residues pruned to eliminate duplicates Z: 11 7.361 1.650 0.481 0.431 0.800 0.600 CB 1.279 Z: 8 9.056 1.885 0.414 0.823 0.857 0.714 CB 1.132 12 residues pruned to eliminate duplicates Z: 9 14.074 2.003 0.706 0.837 0.875 0.625 CB 1.246 8 residues pruned to eliminate duplicates Z: 8 11.181 1.987 0.504 0.757 1.000 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 11 12.009 1.884 0.857 0.689 0.900 0.600 CB 1.014 11 residues pruned to eliminate duplicates Z: 10 17.148 1.954 0.851 0.919 1.000 1.000 CB 1.114 9 residues pruned to eliminate duplicates Z: 7 16.447 1.845 0.758 0.823 1.000 0.667 CB 1.565 10 residues pruned to eliminate duplicates Z: 9 11.682 1.762 0.733 0.859 0.875 0.625 O 1.138 9 residues pruned to eliminate duplicates Z: 9 9.613 1.945 0.482 0.549 0.750 0.500 CB 1.500 9 residues pruned to eliminate duplicates Z: 12 6.263 1.763 0.658 0.373 0.636 0.364 CB 1.163 12 residues pruned to eliminate duplicates Z: 13 10.686 1.725 0.767 0.400 0.833 0.417 O 1.349 8 residues pruned to eliminate duplicates Z: 7 10.734 1.649 0.538 0.833 1.000 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 10 4.498 1.623 0.099 0.582 0.778 0.667 CB 1.000 10 residues pruned to eliminate duplicates Z: 16 7.671 1.809 0.266 0.480 0.667 0.600 CB 1.324 16 residues pruned to eliminate duplicates Z: 16 15.593 1.813 0.618 0.618 0.800 0.600 O 1.535 16 residues pruned to eliminate duplicates Z: 21 18.537 1.775 0.617 0.635 0.850 0.400 O 1.498 21 residues pruned to eliminate duplicates Z: 32 16.761 1.845 0.507 0.354 0.839 0.452 CB 1.511 37 residues pruned to eliminate duplicates Z: 16 26.672 1.951 0.797 0.928 0.933 0.933 O 1.475 16 residues pruned to eliminate duplicates Z: 9 7.178 1.854 0.651 0.525 0.625 0.250 N 1.294 9 residues pruned to eliminate duplicates Z: 17 18.287 1.921 0.767 0.721 0.750 0.500 O 1.470 17 residues pruned to eliminate duplicates Z: 22 11.393 1.809 0.619 0.401 0.810 0.429 CB 1.163 22 residues pruned to eliminate duplicates Z: 21 16.326 1.875 0.763 0.584 0.750 0.500 O 1.359 21 residues pruned to eliminate duplicates Z: 17 18.806 1.892 0.810 0.624 0.812 0.562 CB 1.504 17 residues pruned to eliminate duplicates Z: 18 15.543 1.909 0.663 0.639 0.706 0.529 O 1.477 18 residues pruned to eliminate duplicates Z: 18 27.979 1.915 0.929 0.826 0.882 0.706 N 1.570 18 residues pruned to eliminate duplicates Z: 18 23.811 1.883 0.862 0.778 0.941 0.529 O 1.370 18 residues pruned to eliminate duplicates Z: 15 19.575 1.947 1.053 0.663 0.714 0.571 N 1.576 15 residues pruned to eliminate duplicates Z: 20 16.816 1.889 0.725 0.567 0.737 0.421 CB 1.505 20 residues pruned to eliminate duplicates Z: 21 22.043 1.929 0.845 0.680 0.800 0.500 CB 1.467 21 residues pruned to eliminate duplicates Z: 23 20.123 1.840 0.646 0.619 0.864 0.727 O 1.466 26 residues pruned to eliminate duplicates Z: 16 19.336 1.964 0.741 0.835 0.867 0.733 O 1.262 16 residues pruned to eliminate duplicates Z: 8 7.248 1.784 0.408 0.784 0.857 0.571 O 0.991 8 residues pruned to eliminate duplicates Z: 15 8.646 1.879 0.516 0.718 0.643 0.214 CB 1.036 15 residues pruned to eliminate duplicates Z: 12 5.346 1.622 0.095 0.505 0.818 0.545 CB 1.103 Z: 8 6.572 1.631 0.854 0.600 0.714 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 4.695 2.072 0.584 0.261 0.600 0.400 CB 1.401 6 residues pruned to eliminate duplicates Z: 14 11.027 2.131 0.639 0.285 0.769 0.538 CB 1.450 14 residues pruned to eliminate duplicates Z: 11 9.483 1.963 0.632 0.361 0.700 0.500 CB 1.552 11 residues pruned to eliminate duplicates Z: 16 9.612 1.996 0.738 0.282 0.600 0.467 CB 1.525 16 residues pruned to eliminate duplicates Z: 19 14.553 1.980 0.899 0.438 0.833 0.278 CB 1.167 19 residues pruned to eliminate duplicates Z: 18 16.695 1.975 0.689 0.516 0.824 0.235 CB 1.451 26 residues pruned to eliminate duplicates Z: 6 6.527 1.874 1.196 0.295 0.800 0.400 CB 1.115 Z: 6 9.110 1.891 0.690 0.467 1.000 1.000 CB 1.318 Z: 10 6.680 1.718 0.567 0.461 0.889 0.556 CB 0.968 7 residues pruned to eliminate duplicates Z: 9 10.820 1.764 0.631 0.842 1.000 0.625 CB 0.991 7 residues pruned to eliminate duplicates Z: 9 11.367 1.679 0.737 0.805 1.000 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 16 5.941 1.687 0.299 0.424 0.667 0.267 CB 1.136 12 residues pruned to eliminate duplicates Z: 8 9.478 1.742 0.626 0.738 1.000 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 6 7.171 1.743 0.570 0.805 1.000 0.200 CB 0.898 6 residues pruned to eliminate duplicates Z: 27 10.102 1.650 0.368 0.499 0.808 0.462 CB 1.088 27 residues pruned to eliminate duplicates Z: 11 9.808 1.641 0.588 0.803 0.900 0.700 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 8.202 1.642 0.636 0.682 0.900 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 11 5.245 1.534 0.654 0.376 0.600 0.400 CB 1.243 11 residues pruned to eliminate duplicates Z: 14 7.861 1.589 0.411 0.488 0.846 0.154 CB 1.163 14 residues pruned to eliminate duplicates Z: 8 7.628 1.974 0.660 0.370 0.714 0.714 CB 1.415 8 residues pruned to eliminate duplicates Z: 21 19.489 1.930 0.661 0.539 0.900 0.800 CB 1.454 22 residues pruned to eliminate duplicates Z: 6 3.171 1.557 0.235 0.309 0.800 0.400 O 1.140 6 residues pruned to eliminate duplicates Z: 7 5.868 1.458 0.343 0.667 1.000 0.667 CB 1.048 Z: 8 9.743 1.541 0.612 0.824 1.000 0.714 CB 1.120 12 residues pruned to eliminate duplicates Z: 8 9.763 1.438 0.777 0.796 1.000 0.571 N 1.114 8 residues pruned to eliminate duplicates Z: 24 7.944 1.533 0.916 0.246 0.783 0.435 CB 0.966 18 residues pruned to eliminate duplicates Z: 8 6.278 1.367 0.630 0.732 0.714 0.571 N 1.211 8 residues pruned to eliminate duplicates Z: 10 5.977 1.856 0.378 0.450 0.556 0.333 CB 1.476 10 residues pruned to eliminate duplicates Z: 10 4.235 1.989 0.546 0.155 0.444 0.111 N 1.577 Z: 8 4.915 1.770 0.101 0.596 0.714 0.286 O 1.218 18 residues pruned to eliminate duplicates Z: 9 4.687 1.621 0.710 0.281 0.625 0.125 O 1.224 9 residues pruned to eliminate duplicates Z: 15 9.730 1.945 0.385 0.399 0.714 0.429 O 1.503 15 residues pruned to eliminate duplicates Z: 13 9.158 2.048 0.571 0.295 0.750 0.250 CB 1.378 13 residues pruned to eliminate duplicates Z: 15 10.143 1.970 0.511 0.324 0.786 0.643 CB 1.407 15 residues pruned to eliminate duplicates Z: 12 10.908 1.965 0.693 0.421 0.818 0.636 CB 1.312 10 residues pruned to eliminate duplicates Z: 6 11.458 2.018 0.657 0.381 1.000 0.800 CA 1.740 6 residues pruned to eliminate duplicates Z: 11 13.438 2.124 0.619 0.396 0.900 0.700 CB 1.533 13 residues pruned to eliminate duplicates Z: 7 3.154 1.549 0.550 0.459 0.833 0.667 N 0.671 7 residues pruned to eliminate duplicates Z: 14 6.874 1.621 0.695 0.385 0.615 0.308 N 1.274 Z: 8 10.476 1.826 0.618 0.806 0.857 0.714 CB 1.197 Z: 10 11.078 1.903 0.375 0.771 1.000 0.667 CB 1.111 15 residues pruned to eliminate duplicates Z: 9 10.029 1.905 0.248 0.845 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 13.753 1.908 0.518 0.556 1.000 0.778 CB 1.500 6 residues pruned to eliminate duplicates Z: 18 21.781 1.848 0.635 0.754 1.000 0.941 CB 1.394 23 residues pruned to eliminate duplicates Z: 6 3.692 1.828 0.225 0.545 0.600 0.200 CB 1.176 6 residues pruned to eliminate duplicates Z: 13 12.096 1.871 0.502 0.494 0.917 0.250 CB 1.364 13 residues pruned to eliminate duplicates Z: 19 19.156 1.852 0.674 0.628 0.944 0.556 CB 1.367 19 residues pruned to eliminate duplicates Z: 16 17.236 1.920 0.609 0.666 0.867 0.467 CB 1.425 16 residues pruned to eliminate duplicates Z: 20 15.852 1.885 0.638 0.598 0.842 0.526 CB 1.274 20 residues pruned to eliminate duplicates Z: 16 18.878 1.937 0.726 0.687 0.867 0.667 CB 1.417 16 residues pruned to eliminate duplicates Z: 20 19.722 1.895 0.534 0.640 0.895 0.632 CB 1.526 20 residues pruned to eliminate duplicates Z: 12 18.409 1.855 0.737 0.859 1.000 0.818 CB 1.268 12 residues pruned to eliminate duplicates Z: 16 11.499 1.951 0.504 0.642 0.667 0.533 CB 1.329 16 residues pruned to eliminate duplicates Z: 18 15.802 1.899 0.437 0.674 0.824 0.706 CB 1.453 18 residues pruned to eliminate duplicates Z: 16 13.680 1.723 0.799 0.713 0.733 0.600 CB 1.281 16 residues pruned to eliminate duplicates Z: 16 17.510 1.961 0.542 0.663 0.867 0.533 CB 1.484 16 residues pruned to eliminate duplicates Z: 7 4.913 1.673 0.396 0.236 0.833 0.500 O 1.400 Z: 7 2.760 1.408 0.299 0.488 0.667 0.167 O 0.935 7 residues pruned to eliminate duplicates Z: 9 4.650 2.024 0.546 0.185 0.500 0.375 CB 1.534 9 residues pruned to eliminate duplicates Z: 24 7.425 1.837 0.277 0.257 0.609 0.261 CB 1.432 24 residues pruned to eliminate duplicates Z: 12 5.403 1.786 0.532 0.171 0.636 0.182 N 1.395 12 residues pruned to eliminate duplicates Z: 8 3.016 1.521 0.967 0.072 0.714 0.143 N 0.932 Z: 6 2.974 1.266 0.445 0.273 0.800 0.600 CB 1.175 Z: 6 4.154 1.500 0.542 0.266 0.800 0.400 CB 1.311 Z: 6 8.681 1.720 0.636 0.488 1.000 0.600 CB 1.396 Z: 6 4.552 1.440 1.166 0.349 0.800 0.600 N 0.961 Z: 9 9.184 1.336 0.928 0.649 1.000 0.875 N 1.097 6 residues pruned to eliminate duplicates Z: 6 5.423 1.398 1.158 0.409 1.000 0.400 N 0.884 15 residues pruned to eliminate duplicates Z: 14 12.207 1.944 0.558 0.383 0.846 0.538 CB 1.496 14 residues pruned to eliminate duplicates Z: 8 10.126 1.860 1.012 0.331 1.000 1.000 O 1.231 8 residues pruned to eliminate duplicates Z: 9 10.167 1.935 0.976 0.326 0.875 0.750 O 1.301 9 residues pruned to eliminate duplicates Z: 17 12.427 1.916 0.645 0.293 0.750 0.625 CB 1.657 17 residues pruned to eliminate duplicates Z: 9 9.098 2.079 0.335 0.417 0.750 0.750 O 1.685 9 residues pruned to eliminate duplicates Z: 10 9.471 1.999 0.689 0.415 0.667 0.556 CB 1.533 10 residues pruned to eliminate duplicates Z: 13 8.942 1.975 0.517 0.320 0.667 0.667 CB 1.575 13 residues pruned to eliminate duplicates Z: 15 15.386 1.941 0.660 0.434 0.857 0.571 CB 1.594 15 residues pruned to eliminate duplicates Z: 14 10.134 1.952 0.506 0.266 0.769 0.231 CB 1.623 14 residues pruned to eliminate duplicates Z: 6 5.383 1.999 0.375 0.336 0.600 0.200 CB 1.747 6 residues pruned to eliminate duplicates Z: 16 8.782 1.736 0.521 0.509 0.867 0.733 CB 0.982 20 residues pruned to eliminate duplicates Z: 10 11.389 1.530 0.867 0.840 1.000 0.556 CB 0.992 10 residues pruned to eliminate duplicates Z: 6 8.572 1.745 0.783 0.848 0.800 0.800 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 8.331 1.723 0.845 0.820 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 9 2.261 1.673 0.272 0.321 0.375 0.125 N 1.219 9 residues pruned to eliminate duplicates Z: 15 7.840 1.698 0.452 0.364 0.714 0.214 N 1.377 10 residues pruned to eliminate duplicates Z: 16 13.080 1.763 0.475 0.749 0.867 0.400 CB 1.200 16 residues pruned to eliminate duplicates Z: 21 8.370 1.690 0.207 0.371 0.850 0.500 CB 1.239 21 residues pruned to eliminate duplicates Z: 12 8.670 1.783 0.809 0.693 0.727 0.091 CB 0.935 12 residues pruned to eliminate duplicates Z: 13 5.165 1.693 0.437 0.268 0.583 0.333 CB 1.368 13 residues pruned to eliminate duplicates Z: 7 4.083 1.678 0.325 0.681 0.500 0.333 O 1.270 7 residues pruned to eliminate duplicates Z: 12 14.498 1.898 0.588 0.818 0.818 0.545 O 1.345 11 residues pruned to eliminate duplicates Z: 8 9.533 1.784 0.498 0.761 0.857 0.571 N 1.247 8 residues pruned to eliminate duplicates Z: 12 12.590 1.788 0.501 0.718 0.909 0.455 N 1.277 12 residues pruned to eliminate duplicates Z: 12 11.715 1.842 0.502 0.752 0.727 0.545 N 1.403 11 residues pruned to eliminate duplicates Z: 13 13.078 1.868 0.536 0.690 0.833 0.583 O 1.326 13 residues pruned to eliminate duplicates Z: 16 12.041 1.756 0.418 0.707 0.800 0.533 N 1.293 15 residues pruned to eliminate duplicates Z: 12 14.269 1.837 0.525 0.806 0.818 0.455 N 1.437 15 residues pruned to eliminate duplicates Z: 16 10.979 1.632 0.618 0.643 0.733 0.267 O 1.281 16 residues pruned to eliminate duplicates Z: 15 16.336 1.888 0.671 0.687 0.786 0.429 N 1.484 17 residues pruned to eliminate duplicates Z: 15 14.272 1.858 0.524 0.655 0.857 0.714 O 1.360 14 residues pruned to eliminate duplicates Z: 15 14.826 1.841 0.697 0.659 0.786 0.571 N 1.393 15 residues pruned to eliminate duplicates Z: 9 9.076 1.812 0.617 0.816 0.875 0.750 CB 0.951 9 residues pruned to eliminate duplicates Z: 7 6.843 1.804 0.629 0.691 0.833 0.833 CB 0.957 7 residues pruned to eliminate duplicates Z: 12 11.279 1.796 0.425 0.710 0.909 0.545 CB 1.208 12 residues pruned to eliminate duplicates Z: 24 13.503 1.703 0.505 0.577 0.826 0.609 CB 1.235 24 residues pruned to eliminate duplicates Z: 13 19.021 1.810 0.643 0.756 1.000 0.917 CB 1.470 12 residues pruned to eliminate duplicates Z: 12 18.689 1.776 1.097 0.923 1.000 1.000 CB 1.063 12 residues pruned to eliminate duplicates Z: 15 13.207 1.778 0.538 0.619 0.857 0.500 CB 1.346 15 residues pruned to eliminate duplicates Z: 14 13.764 1.824 0.796 0.640 0.846 0.538 CB 1.208 14 residues pruned to eliminate duplicates Z: 16 10.591 1.715 0.455 0.414 0.867 0.333 N 1.383 16 residues pruned to eliminate duplicates Z: 7 4.304 1.304 0.645 0.742 0.833 0.500 O 0.791 Z: 14 9.021 1.639 0.373 0.769 0.923 0.615 CB 0.949 7 residues pruned to eliminate duplicates Z: 12 9.981 1.737 0.774 0.751 0.818 0.727 CB 0.954 12 residues pruned to eliminate duplicates Z: 9 9.242 1.669 0.476 0.881 1.000 1.000 CB 0.960 9 residues pruned to eliminate duplicates Z: 11 7.400 1.688 0.631 0.551 0.800 0.500 CB 1.011 11 residues pruned to eliminate duplicates Z: 11 10.113 1.751 0.633 0.665 0.900 0.500 CB 1.066 14 residues pruned to eliminate duplicates Z: 9 8.524 1.741 0.653 0.720 0.875 0.500 CB 0.980 9 residues pruned to eliminate duplicates Z: 7 7.312 1.598 0.892 0.452 1.000 0.500 N 1.037 7 residues pruned to eliminate duplicates Z: 11 9.765 1.752 0.714 0.617 0.800 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 12 8.070 1.677 0.546 0.746 0.727 0.545 CB 1.036 12 residues pruned to eliminate duplicates Z: 13 6.482 1.772 0.519 0.390 0.750 0.250 N 1.041 13 residues pruned to eliminate duplicates Z: 12 5.201 1.730 0.446 0.366 0.545 0.273 CB 1.327 12 residues pruned to eliminate duplicates Z: 15 12.382 1.852 0.455 0.460 0.857 0.286 N 1.493 6 residues pruned to eliminate duplicates Z: 10 6.874 1.570 0.637 0.631 0.778 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 8 4.616 1.618 0.363 0.371 0.714 0.429 CB 1.271 Z: 12 13.842 1.870 0.654 0.816 1.000 0.727 CB 1.025 12 residues pruned to eliminate duplicates Z: 6 4.979 1.883 0.294 0.597 0.800 0.600 CB 1.042 6 residues pruned to eliminate duplicates Z: 13 9.647 1.820 0.531 0.587 0.917 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 20 9.201 1.784 0.414 0.456 0.684 0.263 CB 1.279 20 residues pruned to eliminate duplicates Z: 14 8.259 1.672 0.543 0.474 0.692 0.000 CB 1.316 22 residues pruned to eliminate duplicates Z: 13 12.484 1.827 0.779 0.740 0.750 0.417 CB 1.192 13 residues pruned to eliminate duplicates Z: 17 10.680 1.754 0.690 0.630 0.688 0.438 CB 1.159 17 residues pruned to eliminate duplicates Z: 15 11.363 1.795 0.687 0.438 0.857 0.500 CB 1.248 15 residues pruned to eliminate duplicates Z: 9 12.152 1.831 1.002 0.569 0.875 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 15 16.579 1.853 0.795 0.779 0.857 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 17 11.528 1.801 0.855 0.726 0.625 0.188 CB 1.126 17 residues pruned to eliminate duplicates Z: 23 13.613 1.760 0.761 0.606 0.818 0.318 CB 1.035 23 residues pruned to eliminate duplicates Z: 11 11.243 1.846 0.598 0.647 0.800 0.500 CB 1.313 11 residues pruned to eliminate duplicates Z: 17 12.915 1.764 0.464 0.574 0.812 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 21 11.448 1.724 0.442 0.509 0.850 0.450 CB 1.201 21 residues pruned to eliminate duplicates Z: 18 7.748 1.628 0.464 0.505 0.647 0.294 CB 1.213 12 residues pruned to eliminate duplicates Z: 7 3.382 1.322 1.083 0.516 0.500 0.333 O 0.987 Z: 20 15.857 1.786 0.731 0.734 0.737 0.474 CB 1.293 27 residues pruned to eliminate duplicates Z: 18 14.440 1.840 0.663 0.633 0.824 0.588 CB 1.227 24 residues pruned to eliminate duplicates Z: 6 3.240 1.621 0.658 0.206 0.800 0.400 CB 0.954 Z: 6 4.748 1.419 0.525 0.400 1.000 0.800 C 1.090 Z: 6 3.692 1.417 0.685 0.388 0.800 0.400 CB 0.974 7 residues pruned to eliminate duplicates Z: 10 14.252 1.810 0.845 0.839 1.000 0.667 CB 1.062 10 residues pruned to eliminate duplicates Z: 8 11.953 1.903 0.511 0.670 1.000 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 20 15.578 1.765 0.571 0.759 0.842 0.684 CB 1.215 20 residues pruned to eliminate duplicates Z: 19 15.399 1.755 0.447 0.624 0.944 0.556 N 1.346 19 residues pruned to eliminate duplicates Z: 7 10.671 1.872 0.630 0.666 0.833 0.667 O 1.470 16 residues pruned to eliminate duplicates Z: 10 6.181 1.683 0.363 0.593 0.778 0.444 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 6.790 1.754 0.645 0.576 0.857 0.429 CB 0.965 Z: 11 13.531 1.748 0.380 0.911 1.000 1.000 CB 1.257 19 residues pruned to eliminate duplicates Z: 11 9.881 1.715 0.579 0.738 0.900 0.700 CB 1.036 11 residues pruned to eliminate duplicates Z: 15 14.616 1.717 0.663 0.752 0.857 0.714 CB 1.275 15 residues pruned to eliminate duplicates Z: 16 12.957 1.871 0.606 0.691 0.800 0.733 CB 1.169 16 residues pruned to eliminate duplicates Z: 21 14.354 1.775 0.336 0.581 0.900 0.550 CB 1.391 21 residues pruned to eliminate duplicates Z: 12 6.845 1.766 0.630 0.270 0.727 0.273 CB 1.280 12 residues pruned to eliminate duplicates Z: 20 10.871 1.657 0.674 0.513 0.789 0.579 CB 1.124 20 residues pruned to eliminate duplicates Z: 10 3.922 1.517 0.784 0.518 0.667 0.111 CB 0.712 10 residues pruned to eliminate duplicates Z: 22 18.036 1.764 0.777 0.731 0.810 0.667 CB 1.260 22 residues pruned to eliminate duplicates Z: 14 11.972 1.724 0.851 0.648 0.846 0.692 CB 1.071 14 residues pruned to eliminate duplicates Z: 23 12.560 1.717 0.602 0.514 0.818 0.500 CB 1.174 23 residues pruned to eliminate duplicates Z: 42 20.999 1.752 0.773 0.656 0.805 0.439 CB 1.135 42 residues pruned to eliminate duplicates Z: 16 14.155 1.855 0.755 0.722 0.733 0.467 CB 1.252 16 residues pruned to eliminate duplicates Z: 29 13.039 1.809 0.584 0.557 0.714 0.536 CB 1.139 57 residues pruned to eliminate duplicates Z: 26 20.946 1.765 0.819 0.841 0.920 0.520 CB 1.058 26 residues pruned to eliminate duplicates Z: 16 10.740 1.808 0.595 0.674 0.667 0.467 CB 1.229 16 residues pruned to eliminate duplicates Z: 11 11.618 1.714 1.053 0.717 0.800 0.700 CB 1.072 11 residues pruned to eliminate duplicates Z: 9 9.949 1.851 0.249 0.697 0.875 0.750 CB 1.453 8 residues pruned to eliminate duplicates Z: 9 9.944 1.828 0.514 0.616 0.750 0.625 CB 1.517 13 residues pruned to eliminate duplicates Z: 8 9.829 1.849 0.722 0.537 0.714 0.286 CB 1.576 8 residues pruned to eliminate duplicates Z: 17 10.470 1.859 0.443 0.466 0.688 0.312 CB 1.470 26 residues pruned to eliminate duplicates Z: 7 10.104 1.850 0.529 0.626 0.833 0.167 CB 1.553 7 residues pruned to eliminate duplicates Z: 15 14.604 1.951 0.404 0.565 0.929 0.357 CB 1.441 8 residues pruned to eliminate duplicates Z: 7 7.906 1.855 0.939 0.745 0.500 0.333 CB 1.441 7 residues pruned to eliminate duplicates Z: 7 5.922 1.924 0.489 0.551 0.500 0.333 CB 1.606 7 residues pruned to eliminate duplicates Z: 21 11.711 1.701 0.689 0.439 0.700 0.350 CB 1.387 13 residues pruned to eliminate duplicates Z: 16 11.952 1.608 0.458 0.789 0.933 0.800 CB 1.094 12 residues pruned to eliminate duplicates Z: 10 6.211 1.372 0.657 0.473 0.778 0.444 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 3.289 1.737 -0.126 0.273 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 22 12.854 1.722 0.408 0.541 0.810 0.571 CB 1.373 45 residues pruned to eliminate duplicates Z: 13 9.102 1.558 0.563 0.858 1.000 0.750 CB 0.795 13 residues pruned to eliminate duplicates Z: 9 9.837 1.693 0.660 0.712 0.875 0.625 CB 1.167 9 residues pruned to eliminate duplicates Z: 8 7.431 1.679 0.936 0.513 0.714 0.286 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 4.950 1.836 0.346 0.454 0.600 0.400 O 1.564 6 residues pruned to eliminate duplicates Z: 7 5.662 1.749 0.449 0.504 0.667 0.667 N 1.363 7 residues pruned to eliminate duplicates Z: 6 5.271 1.756 0.444 0.688 0.600 0.600 N 1.304 6 residues pruned to eliminate duplicates Z: 22 5.667 1.579 0.264 0.319 0.619 0.381 CB 1.221 14 residues pruned to eliminate duplicates Z: 7 6.470 1.791 0.452 0.362 0.833 0.667 N 1.415 7 residues pruned to eliminate duplicates Z: 17 13.014 2.015 0.430 0.435 0.875 0.438 CB 1.380 12 residues pruned to eliminate duplicates Z: 13 6.161 1.699 0.213 0.495 0.917 0.667 CB 0.946 13 residues pruned to eliminate duplicates Z: 14 10.652 2.059 0.135 0.468 0.846 0.615 CB 1.543 14 residues pruned to eliminate duplicates Z: 18 16.164 2.002 0.435 0.492 0.941 0.588 CB 1.462 39 residues pruned to eliminate duplicates Z: 15 8.588 1.645 0.715 0.550 0.714 0.357 CB 1.084 15 residues pruned to eliminate duplicates Z: 10 8.647 1.860 0.438 0.557 0.778 0.333 CB 1.310 10 residues pruned to eliminate duplicates Z: 18 14.529 1.979 0.540 0.476 0.941 0.706 CB 1.258 18 residues pruned to eliminate duplicates Z: 6 5.089 1.876 0.556 0.557 0.600 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 7 6.453 1.790 0.402 0.743 0.833 0.833 CB 1.013 7 residues pruned to eliminate duplicates Z: 11 7.583 1.723 0.245 0.689 0.800 0.700 CB 1.175 9 residues pruned to eliminate duplicates Z: 12 9.723 1.706 0.457 0.801 0.909 0.636 CB 0.997 12 residues pruned to eliminate duplicates Z: 13 12.642 1.721 0.502 0.775 1.000 0.750 CB 1.108 13 residues pruned to eliminate duplicates Z: 8 8.599 1.614 0.813 0.433 1.000 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 10.092 1.670 0.619 0.810 0.875 0.625 CB 1.152 Z: 8 11.543 1.725 0.595 0.791 1.000 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 10 8.365 1.606 0.466 0.742 0.889 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 9 4.074 1.656 0.445 0.198 0.750 0.375 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 10.267 1.740 0.521 0.731 1.000 0.714 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 2.132 1.570 0.216 0.223 0.600 0.400 N 1.151 Z: 23 27.865 2.008 0.636 0.783 1.000 0.682 CB 1.410 24 residues pruned to eliminate duplicates Z: 23 27.666 2.044 0.735 0.800 0.955 0.636 CB 1.340 23 residues pruned to eliminate duplicates Z: 16 13.535 1.954 0.432 0.574 0.867 0.333 CB 1.342 12 residues pruned to eliminate duplicates Z: 16 20.980 2.081 0.787 0.746 0.800 0.600 CB 1.462 16 residues pruned to eliminate duplicates Z: 22 14.893 1.851 0.533 0.531 0.810 0.476 CB 1.372 22 residues pruned to eliminate duplicates Z: 23 10.756 1.839 0.350 0.457 0.818 0.409 CB 1.180 17 residues pruned to eliminate duplicates Z: 23 28.359 1.984 0.680 0.816 0.955 0.591 CB 1.444 23 residues pruned to eliminate duplicates Z: 17 18.796 2.009 0.711 0.746 0.875 0.625 CB 1.254 17 residues pruned to eliminate duplicates Z: 18 15.891 1.963 0.534 0.633 0.824 0.412 CB 1.371 18 residues pruned to eliminate duplicates Z: 22 22.092 1.999 0.563 0.721 0.952 0.571 CB 1.327 22 residues pruned to eliminate duplicates Z: 20 21.019 1.955 0.800 0.609 0.947 0.368 CB 1.305 20 residues pruned to eliminate duplicates Z: 22 20.827 2.030 0.589 0.668 0.857 0.619 CB 1.407 22 residues pruned to eliminate duplicates Z: 25 25.941 1.964 0.722 0.713 0.958 0.667 CB 1.347 25 residues pruned to eliminate duplicates Z: 31 23.668 1.897 0.620 0.657 0.867 0.500 CB 1.403 34 residues pruned to eliminate duplicates Z: 14 25.855 2.023 0.810 0.854 1.000 0.923 CB 1.446 17 residues pruned to eliminate duplicates Z: 23 28.646 2.047 0.662 0.777 0.955 0.727 CB 1.473 23 residues pruned to eliminate duplicates Z: 24 26.973 2.027 0.736 0.709 0.913 0.652 CB 1.447 24 residues pruned to eliminate duplicates Z: 24 24.720 2.009 0.669 0.721 0.870 0.565 CB 1.448 24 residues pruned to eliminate duplicates Z: 37 20.009 1.847 0.650 0.563 0.778 0.556 CB 1.324 37 residues pruned to eliminate duplicates Z: 23 25.227 2.058 0.650 0.758 0.864 0.727 CB 1.458 23 residues pruned to eliminate duplicates Z: 42 25.504 1.931 0.638 0.530 0.805 0.585 CB 1.518 47 residues pruned to eliminate duplicates Z: 24 26.073 1.999 0.725 0.740 0.870 0.522 CB 1.463 24 residues pruned to eliminate duplicates Z: 24 26.129 1.950 0.874 0.727 0.870 0.652 CB 1.397 24 residues pruned to eliminate duplicates Z: 10 3.498 1.722 -0.087 0.373 0.778 0.333 CB 1.093 Z: 7 7.414 1.455 0.871 0.663 1.000 0.667 N 0.956 Z: 6 3.637 1.703 0.590 0.372 0.600 0.200 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 6.419 1.971 0.378 0.331 0.857 0.286 CB 1.254 8 residues pruned to eliminate duplicates Z: 10 8.628 1.713 0.725 0.411 0.889 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 6 2.206 1.384 0.247 0.421 0.800 0.400 CB 0.776 4 residues pruned to eliminate duplicates 513 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 8 E: 16 F: 10 G: 25 H: 13 I: 6 J: 37 K: 16 L: 18 M: 19 N: 24 O: 14 P: 11 Q: 26 R: 22 S: 74 T: 18 U: 15 V: 26 W: 21 X: 12 Y: 52 Z: 6 CC for partial structure against native data = 35.48 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.751, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.887, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.907, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.920, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.923, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.926, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.924, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.923, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.919, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2324 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 515 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 7.833 1.945 0.663 0.408 0.692 0.462 CB 1.069 B: 20 7.894 1.837 0.546 0.248 0.684 0.474 N 1.246 C: 11 6.903 1.929 0.673 0.315 0.600 0.400 CB 1.384 D: 9 5.341 1.873 0.694 0.362 0.625 0.625 CB 1.105 E: 17 14.606 1.873 0.594 0.413 0.938 0.750 CB 1.430 20 residues pruned to eliminate duplicates F: 17 10.812 1.918 0.554 0.275 0.750 0.438 CB 1.561 G: 15 19.776 1.898 0.728 0.784 1.000 0.643 CB 1.255 H: 8 6.253 1.868 0.719 0.495 0.714 0.714 CB 1.036 I: 21 20.592 1.821 0.890 0.816 0.900 0.550 CB 1.129 17 residues pruned to eliminate duplicates J: 11 10.591 1.957 0.534 0.375 0.800 0.500 CB 1.593 10 residues pruned to eliminate duplicates K: 7 11.110 2.081 0.692 0.377 0.833 0.333 O 1.762 6 residues pruned to eliminate duplicates L: 10 8.898 2.066 0.561 0.399 0.667 0.556 N 1.535 15 residues pruned to eliminate duplicates M: 7 7.886 2.011 -0.086 0.628 1.000 0.833 CB 1.552 N: 9 8.080 2.081 0.234 0.488 0.875 0.750 CB 1.287 10 residues pruned to eliminate duplicates O: 10 10.826 2.097 0.286 0.430 0.889 0.444 CB 1.618 6 residues pruned to eliminate duplicates P: 7 6.292 1.783 0.602 0.245 0.833 0.333 N 1.449 Q: 11 3.908 1.859 0.447 0.191 0.600 0.300 CB 1.108 11 residues pruned to eliminate duplicates R: 17 18.508 1.828 0.605 0.754 0.875 0.750 CB 1.438 15 residues pruned to eliminate duplicates S: 13 22.454 1.912 0.746 0.835 1.000 0.833 CB 1.454 13 residues pruned to eliminate duplicates T: 17 10.859 1.886 0.421 0.444 0.812 0.312 CB 1.321 U: 6 13.695 2.129 0.141 0.844 1.000 1.000 CB 1.876 6 residues pruned to eliminate duplicates V: 8 15.024 1.803 0.686 0.852 1.000 0.714 CB 1.381 W: 12 8.623 1.967 0.365 0.438 0.818 0.455 CB 1.261 12 residues pruned to eliminate duplicates X: 13 11.293 2.025 0.623 0.313 0.833 0.667 CB 1.465 14 residues pruned to eliminate duplicates Y: 9 15.204 1.953 0.786 0.794 0.875 0.500 O 1.361 9 residues pruned to eliminate duplicates Z: 10 5.870 1.612 0.657 0.242 0.667 0.444 CB 1.481 Z: 15 17.032 1.965 0.783 0.771 0.857 0.643 CB 1.193 Z: 7 7.213 1.895 0.723 0.369 0.667 0.333 CB 1.557 Z: 20 20.388 1.976 0.437 0.834 0.947 0.842 CB 1.303 15 residues pruned to eliminate duplicates Z: 8 9.617 1.686 0.947 0.810 0.714 0.571 CB 1.184 Z: 43 16.085 1.843 0.486 0.454 0.690 0.405 CB 1.376 25 residues pruned to eliminate duplicates Z: 8 3.968 1.715 0.782 0.212 0.714 0.429 N 0.965 Z: 16 10.700 1.770 0.459 0.534 0.800 0.600 CB 1.293 Z: 6 11.969 1.920 0.538 0.682 1.000 1.000 O 1.534 8 residues pruned to eliminate duplicates Z: 6 3.109 1.601 0.497 0.477 0.600 0.400 CB 0.990 Z: 7 6.711 1.822 0.729 0.429 0.667 0.500 CB 1.403 7 residues pruned to eliminate duplicates Z: 13 15.188 1.859 0.636 0.759 0.917 0.750 O 1.249 13 residues pruned to eliminate duplicates Z: 23 7.591 1.766 0.526 0.174 0.682 0.364 CB 1.307 7 residues pruned to eliminate duplicates Z: 7 12.638 1.932 0.343 0.704 1.000 1.000 CB 1.652 Z: 12 15.778 1.806 0.536 0.611 1.000 0.636 CB 1.544 Z: 9 5.478 1.533 0.445 0.759 0.875 0.625 O 0.794 Z: 6 12.331 1.911 0.372 0.811 1.000 0.800 CB 1.603 5 residues pruned to eliminate duplicates Z: 15 6.327 1.695 0.296 0.458 0.714 0.357 N 1.124 Z: 16 9.775 1.876 0.728 0.349 0.667 0.467 CB 1.376 16 residues pruned to eliminate duplicates Z: 8 5.097 1.459 0.701 0.696 0.857 0.714 CB 0.757 Z: 8 7.472 1.673 0.677 0.772 0.714 0.429 CB 1.108 7 residues pruned to eliminate duplicates Z: 6 2.794 1.721 0.354 0.523 0.800 0.200 CB 0.655 Z: 11 11.064 1.983 0.741 0.874 1.000 0.900 CB 0.738 Z: 9 11.789 2.080 0.495 0.560 1.000 1.000 CB 1.264 6 residues pruned to eliminate duplicates Z: 11 6.363 1.748 0.683 0.561 0.800 0.500 CB 0.806 11 residues pruned to eliminate duplicates Z: 21 21.556 1.982 0.385 0.817 0.950 0.850 O 1.405 17 residues pruned to eliminate duplicates Z: 7 12.949 1.983 0.248 0.749 1.000 0.833 CB 1.711 7 residues pruned to eliminate duplicates Z: 20 15.750 1.954 0.660 0.516 0.842 0.632 CB 1.302 Z: 8 6.167 1.973 0.087 0.461 0.714 0.714 CB 1.584 8 residues pruned to eliminate duplicates Z: 10 15.440 1.850 0.788 0.892 1.000 1.000 O 1.117 Z: 11 12.987 1.873 0.318 0.909 1.000 0.900 O 1.181 11 residues pruned to eliminate duplicates Z: 13 6.754 1.577 0.580 0.371 0.750 0.333 N 1.199 Z: 23 15.550 1.903 0.548 0.476 0.864 0.545 CB 1.336 19 residues pruned to eliminate duplicates Z: 9 4.434 1.670 0.550 0.467 0.625 0.375 N 1.002 Z: 7 8.879 1.709 0.567 0.434 1.000 0.500 O 1.449 Z: 6 2.772 1.628 -0.051 0.547 0.800 0.800 CB 0.959 Z: 14 8.472 1.887 0.446 0.375 0.769 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 10 9.694 1.817 0.631 0.573 0.778 0.444 CB 1.307 Z: 17 9.624 1.690 0.636 0.801 0.812 0.375 CB 0.823 Z: 12 10.463 1.738 0.520 0.608 0.909 0.727 CB 1.186 Z: 13 12.177 1.818 1.019 0.717 0.667 0.417 CB 1.180 13 residues pruned to eliminate duplicates Z: 11 5.464 1.493 0.504 0.389 0.700 0.300 O 1.237 Z: 13 18.938 2.006 0.610 0.914 1.000 0.833 CB 1.197 Z: 16 8.886 1.843 0.217 0.397 0.800 0.533 CB 1.425 14 residues pruned to eliminate duplicates Z: 12 8.366 1.740 0.839 0.692 0.636 0.273 CB 1.039 Z: 7 10.162 1.831 0.955 0.872 1.000 1.000 CB 0.844 Z: 23 17.534 1.902 0.652 0.775 0.818 0.636 CB 1.140 23 residues pruned to eliminate duplicates Z: 16 6.269 1.632 0.542 0.199 0.667 0.400 CB 1.380 16 residues pruned to eliminate duplicates Z: 8 9.265 1.963 0.177 0.808 1.000 0.714 CB 1.159 8 residues pruned to eliminate duplicates Z: 10 9.853 1.844 0.397 0.804 0.889 0.333 CB 1.100 Z: 8 3.346 1.539 0.365 0.341 0.571 0.571 CB 1.252 Z: 14 16.761 1.811 0.914 0.835 0.846 0.769 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 4.337 1.640 0.502 0.280 0.700 0.400 CB 1.020 11 residues pruned to eliminate duplicates Z: 12 13.225 1.884 0.425 0.818 0.818 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 12 8.747 1.812 0.564 0.506 0.818 0.727 CB 1.131 11 residues pruned to eliminate duplicates Z: 6 3.990 1.718 0.368 0.444 0.600 0.400 CB 1.341 Z: 8 8.490 1.780 0.260 0.788 0.714 0.714 N 1.555 Z: 10 9.375 1.821 0.475 0.662 0.778 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 6 3.538 1.761 0.010 0.563 0.800 0.400 CB 1.046 Z: 9 7.955 1.893 0.494 0.315 0.875 0.375 CB 1.394 Z: 9 5.990 1.631 0.838 0.305 0.750 0.625 CB 1.170 Z: 19 16.480 1.744 0.611 0.875 0.889 0.722 CB 1.131 25 residues pruned to eliminate duplicates Z: 20 16.019 1.736 0.672 0.857 0.895 0.421 CB 1.043 17 residues pruned to eliminate duplicates Z: 7 8.599 1.863 0.816 0.695 0.667 0.333 N 1.302 Z: 18 5.919 1.740 0.532 0.301 0.588 0.353 CB 1.142 18 residues pruned to eliminate duplicates Z: 6 8.836 1.778 0.483 0.772 1.000 0.400 O 1.178 Z: 10 7.569 1.773 0.654 0.393 0.778 0.444 CB 1.240 10 residues pruned to eliminate duplicates Z: 7 7.536 1.696 0.734 0.438 0.833 0.500 CB 1.339 Z: 10 8.528 1.910 0.460 0.398 0.778 0.444 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 3.494 1.440 0.174 0.780 0.800 0.800 CB 0.903 Z: 6 7.476 1.684 0.534 0.786 0.800 0.800 CB 1.258 7 residues pruned to eliminate duplicates Z: 15 7.760 1.859 0.239 0.309 0.786 0.429 CB 1.418 15 residues pruned to eliminate duplicates Z: 6 3.654 1.600 0.365 0.795 0.800 0.800 CB 0.722 Z: 8 5.265 1.670 0.492 0.454 0.714 0.286 N 1.173 Z: 10 8.079 1.751 0.256 0.721 0.889 0.444 CB 1.128 10 residues pruned to eliminate duplicates Z: 12 9.596 1.931 0.793 0.362 0.727 0.455 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 5.810 1.763 0.223 0.370 1.000 0.400 O 1.386 Z: 17 16.406 1.864 0.487 0.736 0.812 0.625 O 1.473 16 residues pruned to eliminate duplicates Z: 14 8.104 1.876 0.358 0.308 0.846 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 7 2.181 1.165 0.242 0.768 0.833 0.667 CB 0.583 Z: 6 4.760 1.729 0.077 0.604 1.000 0.800 CB 1.036 Z: 8 2.095 1.394 0.643 0.452 0.571 0.286 CB 0.636 Z: 9 4.033 1.706 1.098 0.204 0.500 0.375 CB 1.133 Z: 9 4.627 1.573 0.866 0.278 0.625 0.500 CB 1.147 Z: 7 7.389 1.833 0.891 0.425 0.667 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 20 11.848 1.925 0.313 0.427 0.789 0.421 CB 1.470 20 residues pruned to eliminate duplicates Z: 15 16.439 1.845 0.487 0.886 0.929 0.857 CB 1.244 14 residues pruned to eliminate duplicates Z: 6 5.360 1.711 0.393 0.370 0.800 0.600 N 1.444 Z: 16 14.547 1.742 0.607 0.783 0.933 0.600 CB 1.120 25 residues pruned to eliminate duplicates Z: 15 10.872 1.715 0.727 0.749 0.714 0.286 CB 1.100 19 residues pruned to eliminate duplicates Z: 9 2.197 1.668 1.048 0.187 0.500 0.375 CB 0.662 Z: 9 6.189 1.518 0.046 0.742 0.875 0.375 N 1.269 Z: 13 12.945 1.783 0.524 0.768 0.833 0.583 CB 1.302 13 residues pruned to eliminate duplicates Z: 25 14.065 1.775 0.547 0.493 0.750 0.500 CB 1.404 20 residues pruned to eliminate duplicates Z: 7 5.392 1.628 0.445 0.559 0.667 0.333 O 1.326 Z: 8 3.710 1.376 1.260 0.362 0.714 0.286 N 0.732 Z: 15 8.791 1.834 0.375 0.520 0.714 0.500 N 1.279 12 residues pruned to eliminate duplicates Z: 15 7.367 1.768 0.182 0.501 0.714 0.429 CB 1.318 Z: 11 8.689 1.778 0.494 0.767 1.000 0.700 CB 0.816 Z: 8 5.469 1.683 0.492 0.642 0.857 0.429 CB 0.841 Z: 7 7.651 2.163 0.306 0.309 0.833 0.667 CB 1.642 5 residues pruned to eliminate duplicates Z: 28 19.733 1.810 0.823 0.571 0.815 0.556 CB 1.319 32 residues pruned to eliminate duplicates Z: 16 5.425 1.751 0.364 0.200 0.600 0.400 CB 1.397 9 residues pruned to eliminate duplicates Z: 19 6.409 1.721 0.177 0.300 0.667 0.333 N 1.399 Z: 14 5.519 1.790 0.758 0.723 0.846 0.692 CB 0.470 Z: 13 6.943 1.674 0.565 0.453 0.750 0.333 CB 1.071 19 residues pruned to eliminate duplicates Z: 18 16.138 1.772 0.649 0.852 0.882 0.529 CB 1.123 22 residues pruned to eliminate duplicates Z: 8 5.636 1.573 0.457 0.397 1.000 0.714 CB 1.036 7 1.501 1.136 0.679 0.254 0.500 0.333 O 0.853 ? Z: 8 3.861 1.658 0.005 0.431 0.714 0.286 O 1.316 Z: 6 12.456 1.813 0.713 0.860 1.000 0.800 O 1.319 6 residues pruned to eliminate duplicates Z: 32 16.699 1.738 0.616 0.516 0.774 0.548 CB 1.359 42 residues pruned to eliminate duplicates Z: 10 7.195 1.872 0.010 0.766 0.889 0.444 CB 1.127 10 residues pruned to eliminate duplicates Z: 7 3.589 1.650 0.464 0.283 0.833 0.500 CB 0.929 Z: 6 3.738 1.705 0.615 0.291 0.600 0.600 CB 1.279 Z: 6 7.369 1.864 0.482 0.626 1.000 0.800 CB 1.060 Z: 9 14.866 1.876 0.556 0.768 1.000 0.750 O 1.420 8 residues pruned to eliminate duplicates Z: 7 5.313 1.754 0.140 0.505 1.000 1.000 CB 1.079 Z: 7 2.618 1.552 0.590 0.309 0.500 0.333 CB 1.070 7 residues pruned to eliminate duplicates Z: 8 8.040 1.835 0.253 0.615 0.857 0.857 CB 1.383 6 residues pruned to eliminate duplicates Z: 9 12.515 1.715 0.890 0.831 0.875 0.875 CB 1.172 Z: 12 8.193 1.858 0.373 0.364 0.727 0.636 CB 1.541 12 residues pruned to eliminate duplicates Z: 6 5.028 1.929 0.405 0.436 0.600 0.400 CB 1.478 6 residues pruned to eliminate duplicates Z: 7 3.534 1.443 0.472 0.376 0.833 0.667 CB 0.931 Z: 10 5.605 1.573 0.509 0.695 0.778 0.778 CB 0.847 Z: 17 16.225 1.829 0.354 0.866 1.000 0.938 O 1.200 17 residues pruned to eliminate duplicates Z: 10 5.941 1.797 0.378 0.306 0.667 0.444 O 1.488 10 residues pruned to eliminate duplicates Z: 9 8.442 1.817 0.187 0.650 0.875 0.625 CB 1.375 9 residues pruned to eliminate duplicates Z: 9 5.186 1.704 0.591 0.438 0.500 0.500 CB 1.442 9 residues pruned to eliminate duplicates Z: 16 9.530 1.713 0.459 0.864 1.000 0.733 CB 0.722 12 residues pruned to eliminate duplicates Z: 7 7.383 1.821 0.462 0.861 1.000 1.000 CB 0.832 Z: 6 11.915 1.781 1.043 0.843 1.000 0.800 CB 1.091 6 residues pruned to eliminate duplicates Z: 24 19.397 1.980 0.554 0.658 0.913 0.522 CB 1.243 24 residues pruned to eliminate duplicates Z: 10 12.714 1.789 0.497 0.830 1.000 0.889 O 1.190 10 residues pruned to eliminate duplicates Z: 13 4.228 1.624 0.452 0.427 0.667 0.167 N 0.838 Z: 17 19.860 1.900 0.929 0.732 0.750 0.750 O 1.466 17 residues pruned to eliminate duplicates Z: 9 14.095 1.736 0.952 0.796 1.000 0.750 CB 1.135 6 residues pruned to eliminate duplicates Z: 11 10.196 1.744 0.540 0.464 0.900 0.500 CB 1.384 11 residues pruned to eliminate duplicates Z: 16 14.161 1.818 0.648 0.680 0.800 0.333 CB 1.292 16 residues pruned to eliminate duplicates Z: 6 2.464 1.615 0.287 0.286 0.600 0.600 O 1.124 Z: 11 6.243 1.752 0.299 0.531 0.800 0.400 CB 1.051 Z: 14 7.593 1.619 0.652 0.477 0.923 0.385 N 0.873 Z: 9 4.393 1.715 0.212 0.284 0.750 0.375 N 1.271 Z: 14 7.052 1.906 0.684 0.425 0.615 0.462 CB 1.071 20 residues pruned to eliminate duplicates Z: 10 4.576 1.672 0.855 0.222 0.556 0.333 CB 1.225 Z: 12 14.034 1.750 0.708 0.774 0.909 0.364 CB 1.223 Z: 11 3.902 1.500 0.698 0.224 0.600 0.400 CB 1.114 Z: 7 6.741 1.831 0.396 0.795 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 12 12.751 1.619 0.700 0.888 1.000 0.909 CB 1.006 Z: 8 4.274 1.678 0.287 0.384 0.714 0.429 N 1.185 Z: 8 4.644 1.698 0.409 0.848 1.000 0.857 CB 0.544 8 residues pruned to eliminate duplicates Z: 6 2.325 1.324 0.590 0.292 0.600 0.400 C 1.039 Z: 10 11.446 1.927 0.192 0.782 1.000 0.667 CB 1.296 Z: 10 15.591 1.908 0.527 0.897 1.000 1.000 O 1.277 10 residues pruned to eliminate duplicates Z: 8 3.026 1.330 0.671 0.266 0.714 0.429 N 0.940 Z: 7 6.409 1.478 0.601 0.710 0.833 0.333 N 1.097 Z: 6 3.207 1.965 -0.285 0.297 1.000 0.800 CB 1.281 Z: 6 4.896 1.889 0.121 0.357 0.800 0.800 CB 1.507 Z: 8 6.212 1.357 0.236 0.837 1.000 0.714 CB 1.046 Z: 7 4.933 1.726 0.241 0.383 0.833 0.333 N 1.278 Z: 8 4.694 1.509 0.361 0.367 0.857 0.286 CB 1.163 Z: 10 3.373 1.702 0.448 0.782 0.889 0.556 CB 0.400 16 residues pruned to eliminate duplicates Z: 13 7.644 1.728 0.726 0.230 0.750 0.417 N 1.351 13 residues pruned to eliminate duplicates Z: 7 3.627 1.618 0.367 0.441 0.833 0.333 CB 0.854 Z: 11 10.132 1.865 0.444 0.758 0.800 0.700 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 6.060 1.877 0.558 0.247 0.700 0.400 CB 1.253 11 residues pruned to eliminate duplicates Z: 7 4.600 1.808 0.072 0.319 0.833 0.500 CB 1.418 8 residues pruned to eliminate duplicates Z: 6 2.957 1.947 0.266 0.849 1.000 0.800 CB 0.398 Z: 13 17.973 1.828 0.721 0.881 0.917 0.750 CB 1.303 10 residues pruned to eliminate duplicates Z: 10 3.561 1.491 0.177 0.698 0.889 0.556 N 0.635 Z: 10 7.848 1.876 0.471 0.435 0.667 0.444 O 1.521 Z: 8 5.445 1.822 0.152 0.611 0.714 0.429 CB 1.236 Z: 6 3.166 1.536 0.581 0.348 0.600 0.400 CB 1.146 Z: 11 4.685 1.737 0.254 0.432 0.700 0.400 CB 1.043 11 residues pruned to eliminate duplicates Z: 11 12.233 1.772 0.791 0.409 0.900 0.600 N 1.490 11 residues pruned to eliminate duplicates Z: 7 4.164 1.681 0.704 0.250 0.667 0.333 O 1.186 7 residues pruned to eliminate duplicates Z: 21 14.600 1.763 0.600 0.510 0.800 0.500 CB 1.432 21 residues pruned to eliminate duplicates Z: 9 4.205 1.561 0.274 0.376 0.875 0.500 CB 0.975 Z: 11 8.408 1.896 0.225 0.402 0.900 0.600 CB 1.410 11 residues pruned to eliminate duplicates Z: 9 3.931 1.542 0.788 0.167 0.625 0.375 N 1.209 Z: 8 3.672 1.381 0.288 0.682 0.857 0.714 CB 0.770 Z: 10 8.679 1.892 0.319 0.316 0.889 0.556 CB 1.598 13 residues pruned to eliminate duplicates Z: 9 6.640 1.631 0.482 0.489 0.875 0.500 CB 1.122 6 1.033 1.153 0.563 0.427 0.600 0.600 CB 0.461 ? Z: 8 2.841 1.535 -0.020 0.411 0.857 0.714 CB 0.915 Z: 9 11.536 1.758 0.596 0.799 0.875 0.750 CB 1.279 9 residues pruned to eliminate duplicates Z: 14 5.860 1.577 0.523 0.374 0.769 0.692 CB 1.006 7 residues pruned to eliminate duplicates Z: 15 13.983 1.715 0.720 0.542 0.857 0.357 N 1.419 15 residues pruned to eliminate duplicates Z: 10 6.048 1.386 0.590 0.332 0.889 0.444 CB 1.237 Z: 11 12.950 1.666 0.612 0.899 1.000 0.900 CB 1.091 20 residues pruned to eliminate duplicates 6 1.958 1.610 0.107 0.294 0.600 0.400 N 1.031 ? Z: 15 4.945 1.580 0.385 0.290 0.857 0.429 CB 0.892 12 residues pruned to eliminate duplicates Z: 20 12.579 1.793 0.457 0.763 0.789 0.579 CB 1.108 20 residues pruned to eliminate duplicates Z: 6 5.710 1.772 0.704 0.293 0.800 0.600 CB 1.334 Z: 11 6.499 1.846 0.139 0.535 0.700 0.400 CB 1.349 Z: 8 2.162 1.327 0.567 0.310 0.714 0.429 N 0.679 Z: 16 10.987 1.593 0.556 0.772 0.800 0.600 CB 1.125 9 residues pruned to eliminate duplicates Z: 13 6.183 1.875 -0.001 0.425 0.750 0.333 CB 1.374 12 residues pruned to eliminate duplicates Z: 18 12.510 1.881 0.399 0.539 0.824 0.235 CB 1.348 18 residues pruned to eliminate duplicates Z: 8 3.418 1.297 0.266 0.602 1.000 0.571 N 0.714 Z: 7 11.562 1.946 0.496 0.670 0.833 0.833 N 1.663 7 residues pruned to eliminate duplicates Z: 6 11.176 2.079 0.427 0.499 1.000 0.400 O 1.686 6 1.744 1.299 0.501 0.354 0.800 0.400 O 0.585 ? Z: 7 7.961 1.664 0.800 0.668 0.667 0.500 O 1.394 Z: 7 6.577 1.802 0.387 0.703 0.833 0.833 CB 1.071 Z: 6 5.451 1.517 0.694 0.855 1.000 1.000 CB 0.700 Z: 19 4.746 1.665 0.530 0.357 0.500 0.278 CB 1.024 19 residues pruned to eliminate duplicates Z: 12 6.864 1.705 0.540 0.343 0.818 0.455 N 1.143 12 residues pruned to eliminate duplicates Z: 6 2.153 1.655 0.410 0.263 0.600 0.400 CB 0.901 Z: 11 3.336 1.425 0.259 0.263 0.700 0.200 CB 1.101 Z: 7 9.378 1.756 0.521 0.611 0.833 0.667 N 1.549 11 residues pruned to eliminate duplicates Z: 6 7.952 2.049 0.221 0.710 1.000 0.400 CB 1.174 Z: 16 19.177 1.722 0.840 0.861 0.933 0.800 CB 1.230 29 residues pruned to eliminate duplicates Z: 13 8.068 1.643 0.476 0.410 0.833 0.667 CB 1.267 13 residues pruned to eliminate duplicates Z: 6 3.635 1.732 0.258 0.495 0.800 0.400 CB 0.938 4 residues pruned to eliminate duplicates Z: 6 3.175 1.606 -0.048 0.488 1.000 0.800 CB 0.940 Z: 11 6.017 1.695 0.258 0.367 0.900 0.400 CB 1.143 7 1.467 1.361 0.153 0.244 0.833 0.500 CB 0.615 ? Z: 11 4.887 1.788 0.127 0.467 0.800 0.400 CB 0.992 13 residues pruned to eliminate duplicates Z: 7 5.427 1.534 0.465 0.493 0.833 0.667 CB 1.192 Z: 9 9.852 1.800 0.550 0.800 0.875 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 27 11.307 1.867 0.386 0.415 0.846 0.500 CB 1.107 20 residues pruned to eliminate duplicates Z: 8 4.901 1.535 0.427 0.555 0.857 0.571 N 0.936 8 residues pruned to eliminate duplicates Z: 7 5.038 1.603 0.601 0.250 0.833 0.500 CB 1.282 Z: 7 5.680 1.442 0.817 0.507 0.833 0.667 N 1.055 Z: 7 4.883 1.607 0.746 0.562 0.833 0.667 CB 0.803 Z: 12 5.981 1.597 0.794 0.321 0.727 0.273 CB 1.055 Z: 10 9.213 1.894 0.604 0.368 0.778 0.333 CB 1.497 14 residues pruned to eliminate duplicates Z: 8 8.029 1.764 0.483 0.554 0.857 0.429 O 1.284 7 residues pruned to eliminate duplicates Z: 13 3.828 1.533 0.236 0.355 0.750 0.500 CB 0.909 Z: 8 7.359 1.718 0.469 0.440 0.857 0.429 O 1.368 8 residues pruned to eliminate duplicates Z: 7 3.041 1.517 0.401 0.249 0.667 0.500 N 1.171 Z: 13 9.357 1.780 0.691 0.885 1.000 0.750 CB 0.648 13 residues pruned to eliminate duplicates Z: 9 11.225 1.914 0.622 0.600 0.875 0.625 CB 1.328 Z: 9 8.176 1.668 0.419 0.526 0.875 0.625 N 1.360 Z: 7 4.343 1.513 0.252 0.781 0.833 0.833 CB 0.877 Z: 10 3.321 1.681 0.346 0.646 0.778 0.556 CB 0.549 10 residues pruned to eliminate duplicates Z: 7 2.992 1.949 -0.153 0.252 0.833 0.333 CB 1.181 Z: 8 4.141 1.984 0.641 0.569 0.714 0.571 CB 0.630 10 residues pruned to eliminate duplicates Z: 15 13.828 1.799 0.550 0.692 0.929 0.714 CB 1.198 14 residues pruned to eliminate duplicates Z: 12 4.350 1.459 0.322 0.559 0.727 0.636 CB 0.883 11 residues pruned to eliminate duplicates Z: 15 11.746 1.667 0.431 0.867 0.929 0.857 CB 1.037 15 residues pruned to eliminate duplicates Z: 14 5.196 1.745 0.196 0.294 0.769 0.231 CB 1.130 Z: 8 9.004 1.758 0.912 0.647 0.857 0.429 N 1.030 Z: 12 4.413 1.559 0.376 0.228 0.727 0.455 N 1.173 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 8.038 1.755 0.433 0.511 0.636 0.455 N 1.498 12 residues pruned to eliminate duplicates Z: 11 6.836 1.877 0.156 0.534 0.800 0.200 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 7.252 1.380 1.518 0.574 0.857 0.714 N 0.857 Z: 9 6.251 1.464 0.707 0.467 0.875 0.625 N 1.045 7 residues pruned to eliminate duplicates Z: 9 4.670 1.255 0.228 0.681 1.000 0.500 CB 0.907 Z: 7 2.945 1.177 0.399 0.731 0.833 0.500 CB 0.712 7 residues pruned to eliminate duplicates Z: 9 3.533 1.355 0.192 0.544 0.750 0.250 CB 0.988 9 residues pruned to eliminate duplicates Z: 7 5.503 1.626 0.050 0.506 1.000 0.333 CB 1.307 9 residues pruned to eliminate duplicates Z: 6 5.348 1.665 1.106 0.378 0.600 0.000 N 1.295 Z: 7 3.235 1.189 0.584 0.474 0.833 0.333 N 0.864 7 residues pruned to eliminate duplicates Z: 10 9.800 1.844 0.224 0.419 1.000 0.444 N 1.576 10 residues pruned to eliminate duplicates Z: 10 7.490 1.890 -0.031 0.392 1.000 0.333 CB 1.527 10 residues pruned to eliminate duplicates Z: 8 6.802 1.924 0.195 0.216 1.000 0.571 O 1.562 8 residues pruned to eliminate duplicates Z: 7 2.751 1.506 0.680 0.389 0.500 0.333 O 0.999 11 residues pruned to eliminate duplicates Z: 8 4.490 1.325 0.607 0.719 0.857 0.429 O 0.763 8 residues pruned to eliminate duplicates Z: 7 6.220 1.884 1.242 0.367 0.500 0.333 CB 1.387 7 1.355 1.782 0.942 0.175 0.333 0.000 CB 0.710 ? Z: 8 3.254 1.511 0.743 0.431 0.714 0.286 CB 0.702 8 residues pruned to eliminate duplicates Z: 19 4.358 1.697 0.339 0.174 0.611 0.278 CB 1.097 12 residues pruned to eliminate duplicates Z: 7 11.969 1.897 1.023 0.877 1.000 1.000 CB 0.925 Z: 10 17.203 1.817 1.066 0.764 0.889 0.778 CB 1.360 15 residues pruned to eliminate duplicates Z: 22 16.601 1.720 0.711 0.829 0.857 0.714 O 1.080 22 residues pruned to eliminate duplicates Z: 30 14.468 1.734 0.684 0.515 0.724 0.310 CB 1.251 35 residues pruned to eliminate duplicates Z: 15 12.486 1.738 0.735 0.833 0.929 0.857 CB 0.894 15 residues pruned to eliminate duplicates Z: 23 13.208 1.785 0.415 0.439 0.818 0.364 N 1.451 23 residues pruned to eliminate duplicates Z: 13 8.682 1.751 0.335 0.447 0.917 0.750 CB 1.235 13 residues pruned to eliminate duplicates Z: 9 5.967 1.746 0.251 0.533 0.750 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 7.272 1.763 0.459 0.480 0.667 0.556 CB 1.443 10 residues pruned to eliminate duplicates Z: 6 8.039 1.855 0.512 0.651 0.800 0.400 CB 1.392 6 residues pruned to eliminate duplicates Z: 13 6.634 1.730 0.682 0.627 0.500 0.333 N 1.168 20 residues pruned to eliminate duplicates Z: 14 10.377 1.687 0.771 0.664 0.692 0.308 CB 1.195 14 residues pruned to eliminate duplicates Z: 8 9.235 1.743 0.304 0.715 1.000 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 11 9.820 1.708 0.322 0.546 1.000 0.600 N 1.314 11 residues pruned to eliminate duplicates Z: 19 13.587 1.756 0.332 0.605 1.000 0.389 CB 1.239 19 residues pruned to eliminate duplicates Z: 14 8.764 1.612 0.568 0.516 0.846 0.308 CB 1.119 14 residues pruned to eliminate duplicates Z: 9 4.515 1.699 0.558 0.406 0.875 0.500 CB 0.760 9 residues pruned to eliminate duplicates Z: 19 11.423 1.678 0.876 0.633 0.833 0.500 CB 0.906 19 residues pruned to eliminate duplicates Z: 15 10.553 1.689 0.540 0.791 0.857 0.643 CB 0.980 17 residues pruned to eliminate duplicates Z: 14 16.553 1.714 0.798 0.881 1.000 0.923 CB 1.078 14 residues pruned to eliminate duplicates Z: 23 15.229 1.709 0.722 0.828 0.909 0.636 CB 0.914 23 residues pruned to eliminate duplicates Z: 21 13.533 1.758 0.713 0.739 0.800 0.400 CB 1.014 21 residues pruned to eliminate duplicates Z: 8 6.071 1.624 0.434 0.583 0.857 0.714 CB 1.062 8 residues pruned to eliminate duplicates Z: 10 5.791 1.853 0.571 0.384 0.667 0.222 N 1.125 10 residues pruned to eliminate duplicates Z: 11 8.042 1.880 0.412 0.432 0.800 0.600 CB 1.284 24 residues pruned to eliminate duplicates Z: 6 11.605 1.884 0.766 0.844 0.800 0.800 CB 1.451 9 residues pruned to eliminate duplicates Z: 10 10.024 1.740 0.630 0.725 0.889 0.444 O 1.082 10 residues pruned to eliminate duplicates Z: 11 11.632 1.857 0.623 0.485 0.800 0.500 CB 1.549 9 residues pruned to eliminate duplicates Z: 8 15.119 1.835 0.938 0.865 1.000 0.714 O 1.177 8 residues pruned to eliminate duplicates Z: 11 9.530 1.890 0.383 0.466 0.800 0.600 CB 1.492 11 residues pruned to eliminate duplicates Z: 9 7.271 1.820 0.522 0.563 0.750 0.250 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 4.402 1.579 0.357 0.407 0.750 0.250 N 1.068 9 residues pruned to eliminate duplicates Z: 19 8.063 1.761 0.079 0.497 0.833 0.389 CB 1.204 19 residues pruned to eliminate duplicates Z: 9 4.006 1.803 0.377 0.214 0.750 0.125 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 4.409 2.135 0.105 0.278 0.600 0.600 N 1.789 6 residues pruned to eliminate duplicates Z: 13 3.974 1.820 0.450 0.280 0.667 0.250 CB 0.836 13 residues pruned to eliminate duplicates Z: 14 6.567 1.819 0.546 0.347 0.692 0.308 N 1.105 14 residues pruned to eliminate duplicates Z: 6 5.020 1.657 0.204 0.443 1.000 0.600 O 1.194 6 residues pruned to eliminate duplicates Z: 9 3.175 1.553 0.369 0.327 0.500 0.125 N 1.276 9 residues pruned to eliminate duplicates Z: 11 5.647 1.939 0.209 0.205 0.800 0.200 CB 1.350 11 residues pruned to eliminate duplicates Z: 16 6.831 1.971 0.321 0.277 0.800 0.400 CB 1.089 16 residues pruned to eliminate duplicates Z: 20 9.543 1.927 0.317 0.309 0.789 0.474 CB 1.350 22 residues pruned to eliminate duplicates Z: 7 5.115 1.570 0.858 0.461 0.667 0.500 N 1.117 7 residues pruned to eliminate duplicates Z: 11 10.859 2.031 0.513 0.386 0.900 0.400 CB 1.400 11 residues pruned to eliminate duplicates Z: 22 9.702 1.866 0.374 0.266 0.857 0.381 CB 1.257 24 residues pruned to eliminate duplicates Z: 7 5.358 1.815 0.229 0.548 0.667 0.667 O 1.404 Z: 6 4.170 1.688 0.439 0.691 0.800 0.600 O 0.806 6 residues pruned to eliminate duplicates Z: 7 4.340 1.854 0.275 0.397 0.667 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 14 12.137 1.952 0.224 0.618 0.923 0.462 O 1.365 20 residues pruned to eliminate duplicates Z: 8 11.488 1.857 0.480 0.751 1.000 0.571 O 1.263 8 residues pruned to eliminate duplicates Z: 14 9.834 1.989 0.532 0.367 0.769 0.308 CB 1.343 16 residues pruned to eliminate duplicates Z: 11 19.483 1.892 0.737 0.879 1.000 0.800 CB 1.359 10 residues pruned to eliminate duplicates Z: 11 15.080 1.885 0.599 0.872 0.900 0.800 CB 1.282 11 residues pruned to eliminate duplicates Z: 17 11.630 1.924 0.249 0.565 0.938 0.438 CB 1.212 17 residues pruned to eliminate duplicates Z: 14 5.292 1.846 0.502 0.236 0.538 0.308 O 1.336 14 residues pruned to eliminate duplicates Z: 19 18.117 2.040 0.464 0.521 0.944 0.667 CB 1.483 19 residues pruned to eliminate duplicates Z: 19 13.257 2.031 0.432 0.474 0.778 0.611 CB 1.418 19 residues pruned to eliminate duplicates Z: 7 8.744 1.819 0.673 0.472 1.000 0.833 CB 1.207 7 residues pruned to eliminate duplicates Z: 11 8.956 1.967 0.516 0.331 0.900 0.300 CB 1.271 11 residues pruned to eliminate duplicates Z: 7 9.159 2.005 0.921 0.491 0.833 0.667 CB 1.175 7 residues pruned to eliminate duplicates Z: 30 15.443 1.919 0.466 0.441 0.793 0.621 CB 1.365 30 residues pruned to eliminate duplicates Z: 17 9.888 1.925 0.579 0.338 0.750 0.750 CB 1.294 17 residues pruned to eliminate duplicates Z: 11 6.005 1.689 0.422 0.370 0.700 0.500 CB 1.298 Z: 6 7.310 1.630 0.631 0.793 0.800 0.800 CB 1.189 7 residues pruned to eliminate duplicates Z: 9 10.524 1.570 0.847 0.806 0.875 0.625 CB 1.123 17 residues pruned to eliminate duplicates Z: 12 10.686 1.627 0.708 0.686 0.909 0.636 CB 1.075 12 residues pruned to eliminate duplicates Z: 7 6.919 1.603 0.434 0.682 0.833 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 13 12.247 2.004 0.781 0.339 0.750 0.500 N 1.575 13 residues pruned to eliminate duplicates Z: 8 5.355 1.966 0.091 0.231 0.857 0.429 O 1.506 8 residues pruned to eliminate duplicates Z: 11 6.811 1.895 0.400 0.262 0.700 0.400 CB 1.523 11 residues pruned to eliminate duplicates Z: 10 12.968 2.181 0.385 0.347 1.000 0.778 CB 1.688 9 residues pruned to eliminate duplicates Z: 9 10.482 1.859 1.058 0.388 0.875 0.625 N 1.247 9 residues pruned to eliminate duplicates Z: 10 16.795 2.216 0.565 0.435 1.000 0.778 CB 1.726 10 residues pruned to eliminate duplicates Z: 8 5.091 1.751 -0.090 0.416 1.000 0.429 CB 1.319 8 residues pruned to eliminate duplicates Z: 12 8.503 2.050 0.403 0.308 0.818 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 13 11.736 2.042 0.678 0.356 0.833 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 13 9.483 1.820 0.650 0.369 0.750 0.333 CB 1.399 13 residues pruned to eliminate duplicates Z: 15 8.877 1.928 0.487 0.429 0.714 0.500 CB 1.247 15 residues pruned to eliminate duplicates Z: 16 14.084 1.892 0.278 0.594 0.933 0.467 CB 1.473 16 residues pruned to eliminate duplicates Z: 9 8.564 1.932 0.526 0.382 0.750 0.375 CB 1.552 9 residues pruned to eliminate duplicates Z: 17 12.339 1.887 0.228 0.629 0.875 0.750 CB 1.347 17 residues pruned to eliminate duplicates Z: 19 11.299 1.821 0.266 0.481 0.833 0.278 N 1.413 19 residues pruned to eliminate duplicates Z: 16 19.388 1.990 0.411 0.754 0.933 0.667 CB 1.523 29 residues pruned to eliminate duplicates Z: 13 17.506 1.881 0.337 0.914 1.000 0.833 O 1.422 12 residues pruned to eliminate duplicates Z: 12 18.683 1.904 0.413 0.875 1.000 0.909 O 1.524 12 residues pruned to eliminate duplicates Z: 17 14.795 1.939 0.280 0.600 0.875 0.688 CB 1.549 17 residues pruned to eliminate duplicates Z: 18 13.727 1.903 0.423 0.578 0.882 0.706 CB 1.292 18 residues pruned to eliminate duplicates Z: 11 15.268 1.998 0.193 0.830 1.000 0.900 CB 1.523 11 residues pruned to eliminate duplicates Z: 11 13.172 1.967 0.191 0.812 0.900 0.900 O 1.506 11 residues pruned to eliminate duplicates Z: 16 17.031 1.968 0.374 0.715 0.933 0.600 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 17.004 1.986 0.440 0.662 0.933 0.733 CB 1.415 16 residues pruned to eliminate duplicates Z: 20 18.437 1.896 0.599 0.599 0.842 0.684 N 1.507 20 residues pruned to eliminate duplicates Z: 8 3.072 1.654 -0.162 0.484 0.857 0.857 CB 0.993 4 residues pruned to eliminate duplicates Z: 8 5.836 1.560 0.653 0.563 0.857 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 11 7.218 1.838 0.195 0.484 0.900 0.600 CB 1.173 15 residues pruned to eliminate duplicates Z: 10 4.320 1.704 0.293 0.520 0.778 0.667 CB 0.824 10 residues pruned to eliminate duplicates Z: 9 5.046 1.863 0.243 0.357 0.875 0.500 CB 1.027 9 residues pruned to eliminate duplicates Z: 13 8.716 1.846 0.334 0.508 0.917 0.667 CB 1.106 13 residues pruned to eliminate duplicates Z: 14 7.533 1.844 0.290 0.511 0.769 0.462 CB 1.130 14 residues pruned to eliminate duplicates Z: 13 8.538 1.676 0.353 0.578 0.833 0.667 CB 1.210 9 residues pruned to eliminate duplicates Z: 11 10.368 1.653 0.666 0.714 0.900 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 9 9.794 1.711 0.425 0.654 0.875 0.375 N 1.407 9 residues pruned to eliminate duplicates Z: 13 7.830 1.644 0.478 0.613 0.833 0.333 CB 1.003 13 residues pruned to eliminate duplicates Z: 21 10.786 1.751 0.351 0.533 0.850 0.650 CB 1.161 21 residues pruned to eliminate duplicates Z: 10 4.755 1.547 0.105 0.396 0.889 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 12 5.719 1.548 0.418 0.304 0.727 0.455 O 1.343 Z: 19 5.497 1.679 0.382 0.177 0.667 0.167 CB 1.237 12 residues pruned to eliminate duplicates Z: 9 3.882 1.736 0.019 0.289 0.750 0.500 O 1.311 9 residues pruned to eliminate duplicates Z: 15 6.825 1.700 0.557 0.282 0.714 0.286 CB 1.234 34 residues pruned to eliminate duplicates Z: 10 5.608 1.707 0.125 0.417 0.889 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 23 9.263 1.626 0.412 0.383 0.864 0.409 CB 1.128 22 residues pruned to eliminate duplicates Z: 8 11.362 1.979 0.255 0.763 1.000 0.714 CB 1.369 20 residues pruned to eliminate duplicates Z: 18 15.109 1.795 0.345 0.805 1.000 0.588 CB 1.163 18 residues pruned to eliminate duplicates Z: 8 6.979 1.936 0.050 0.490 1.000 0.714 CB 1.311 8 residues pruned to eliminate duplicates Z: 18 8.903 1.778 0.351 0.428 0.882 0.471 CB 1.098 18 residues pruned to eliminate duplicates Z: 13 5.915 1.631 0.254 0.562 0.833 0.500 CB 0.944 13 residues pruned to eliminate duplicates Z: 20 6.094 1.751 0.158 0.391 0.684 0.316 CB 1.131 20 residues pruned to eliminate duplicates Z: 14 9.446 1.743 0.506 0.734 0.846 0.385 CB 0.955 14 residues pruned to eliminate duplicates Z: 24 13.926 1.793 0.492 0.560 0.870 0.522 CB 1.177 24 residues pruned to eliminate duplicates Z: 15 10.927 1.801 0.363 0.771 0.786 0.571 CB 1.191 15 residues pruned to eliminate duplicates Z: 28 8.467 1.723 0.235 0.389 0.667 0.296 CB 1.292 28 residues pruned to eliminate duplicates Z: 21 10.199 1.765 0.489 0.406 0.750 0.400 CB 1.276 21 residues pruned to eliminate duplicates Z: 29 9.903 1.692 0.294 0.416 0.750 0.357 CB 1.244 29 residues pruned to eliminate duplicates Z: 19 12.841 1.769 0.418 0.482 0.833 0.500 CB 1.474 19 residues pruned to eliminate duplicates Z: 8 6.694 1.779 0.263 0.566 0.714 0.571 N 1.480 8 residues pruned to eliminate duplicates Z: 23 7.201 1.713 0.300 0.301 0.682 0.273 CB 1.262 23 residues pruned to eliminate duplicates Z: 13 9.793 1.777 0.314 0.629 0.833 0.500 O 1.287 13 residues pruned to eliminate duplicates Z: 16 11.610 1.844 0.417 0.713 0.733 0.467 O 1.289 16 residues pruned to eliminate duplicates Z: 16 13.618 1.952 0.324 0.653 0.800 0.533 O 1.476 16 residues pruned to eliminate duplicates Z: 11 11.125 1.788 0.600 0.772 0.800 0.300 O 1.209 11 residues pruned to eliminate duplicates Z: 14 15.199 2.021 0.468 0.726 0.769 0.692 CB 1.507 14 residues pruned to eliminate duplicates Z: 17 12.980 1.767 0.389 0.642 0.875 0.500 N 1.324 17 residues pruned to eliminate duplicates Z: 14 15.583 1.945 0.551 0.821 0.769 0.692 N 1.410 14 residues pruned to eliminate duplicates Z: 16 12.287 1.865 0.588 0.675 0.733 0.533 N 1.244 16 residues pruned to eliminate duplicates Z: 13 13.939 1.954 0.584 0.719 0.833 0.667 N 1.280 13 residues pruned to eliminate duplicates Z: 17 14.256 1.887 0.555 0.586 0.812 0.500 N 1.376 17 residues pruned to eliminate duplicates Z: 16 19.348 1.935 0.642 0.761 0.867 0.400 CB 1.438 17 residues pruned to eliminate duplicates Z: 7 4.273 1.405 1.273 0.083 0.833 0.333 N 1.124 Z: 13 6.040 1.718 0.274 0.704 0.750 0.583 CB 0.882 13 residues pruned to eliminate duplicates Z: 12 7.714 1.705 0.496 0.539 0.818 0.364 CB 1.073 12 residues pruned to eliminate duplicates Z: 8 3.375 1.786 0.457 0.658 0.571 0.429 CB 0.741 8 residues pruned to eliminate duplicates Z: 11 7.746 1.741 0.510 0.505 0.800 0.200 CB 1.159 11 residues pruned to eliminate duplicates Z: 10 10.764 1.790 0.749 0.734 0.778 0.778 CB 1.194 9 residues pruned to eliminate duplicates Z: 12 13.606 1.727 0.585 0.839 0.909 0.909 CB 1.232 12 residues pruned to eliminate duplicates Z: 15 13.682 1.747 0.791 0.600 0.929 0.429 CB 1.144 12 residues pruned to eliminate duplicates Z: 12 11.710 1.736 0.713 0.747 0.818 0.727 CB 1.164 12 residues pruned to eliminate duplicates Z: 7 6.578 1.806 0.686 0.686 0.667 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 10 6.299 1.597 0.452 0.493 0.889 0.333 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 17.980 1.868 0.715 0.891 1.000 1.000 CB 1.344 11 residues pruned to eliminate duplicates Z: 16 18.445 1.841 0.524 0.905 1.000 0.800 CB 1.209 16 residues pruned to eliminate duplicates Z: 15 16.044 1.908 0.577 0.726 1.000 0.929 CB 1.162 15 residues pruned to eliminate duplicates Z: 17 16.293 1.864 0.421 0.701 1.000 0.625 CB 1.280 17 residues pruned to eliminate duplicates Z: 14 15.915 1.956 0.440 0.742 1.000 0.846 CB 1.262 14 residues pruned to eliminate duplicates Z: 11 16.749 1.992 0.517 0.753 1.000 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 13 18.018 1.855 0.648 0.805 1.000 0.750 CB 1.304 13 residues pruned to eliminate duplicates Z: 24 10.506 1.759 0.261 0.535 0.826 0.522 CB 1.154 24 residues pruned to eliminate duplicates Z: 15 13.049 1.870 0.710 0.719 0.786 0.429 CB 1.139 15 residues pruned to eliminate duplicates Z: 18 16.438 1.828 0.523 0.636 0.941 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 6 2.595 1.838 -0.079 0.544 0.600 0.200 N 1.094 6 residues pruned to eliminate duplicates Z: 14 16.369 1.767 0.820 0.788 0.846 0.385 CB 1.296 14 residues pruned to eliminate duplicates Z: 31 16.725 1.772 0.622 0.575 0.767 0.367 CB 1.289 31 residues pruned to eliminate duplicates Z: 26 13.830 1.786 0.550 0.478 0.760 0.360 N 1.343 26 residues pruned to eliminate duplicates Z: 20 14.860 1.797 0.538 0.618 0.842 0.368 CB 1.310 20 residues pruned to eliminate duplicates Z: 26 10.160 1.769 0.531 0.482 0.560 0.160 CB 1.364 26 residues pruned to eliminate duplicates Z: 16 5.552 1.713 0.260 0.403 0.667 0.467 N 1.103 16 residues pruned to eliminate duplicates Z: 19 7.814 1.768 0.511 0.458 0.611 0.333 CB 1.178 19 residues pruned to eliminate duplicates Z: 33 14.008 1.814 0.365 0.457 0.750 0.469 CB 1.394 33 residues pruned to eliminate duplicates Z: 26 18.511 1.831 0.591 0.550 0.840 0.480 CB 1.441 26 residues pruned to eliminate duplicates Z: 19 16.352 1.812 0.555 0.593 0.889 0.500 CB 1.409 19 residues pruned to eliminate duplicates Z: 17 10.411 1.664 0.291 0.532 0.938 0.562 N 1.252 17 residues pruned to eliminate duplicates Z: 12 4.894 1.773 0.361 0.191 0.636 0.182 CB 1.390 12 residues pruned to eliminate duplicates Z: 12 5.441 1.646 0.431 0.295 0.818 0.273 CB 1.070 12 residues pruned to eliminate duplicates Z: 12 3.885 1.710 0.135 0.308 0.636 0.182 CB 1.174 12 residues pruned to eliminate duplicates Z: 14 8.163 1.852 0.512 0.250 0.769 0.385 CB 1.401 13 residues pruned to eliminate duplicates Z: 11 10.200 1.712 0.371 0.811 0.900 0.600 O 1.164 11 residues pruned to eliminate duplicates Z: 13 9.425 1.652 0.545 0.749 0.833 0.667 O 1.024 13 residues pruned to eliminate duplicates Z: 11 6.494 1.859 0.165 0.449 0.700 0.400 CB 1.427 11 residues pruned to eliminate duplicates Z: 14 8.856 1.755 0.414 0.471 0.769 0.462 CB 1.325 14 residues pruned to eliminate duplicates Z: 19 11.211 1.822 0.337 0.409 0.833 0.389 CB 1.433 17 residues pruned to eliminate duplicates Z: 9 13.297 1.762 0.758 0.820 0.875 0.625 O 1.314 9 residues pruned to eliminate duplicates Z: 7 5.491 1.730 0.201 0.676 0.833 0.333 O 1.101 7 residues pruned to eliminate duplicates Z: 10 9.383 1.720 0.438 0.654 0.889 0.333 O 1.233 10 residues pruned to eliminate duplicates Z: 19 9.612 1.760 0.399 0.467 0.722 0.389 CB 1.317 19 residues pruned to eliminate duplicates Z: 14 5.923 1.795 0.369 0.312 0.615 0.538 CB 1.339 Z: 11 9.767 1.755 0.747 0.843 0.600 0.500 CB 1.250 25 residues pruned to eliminate duplicates Z: 7 5.343 1.763 0.518 0.391 0.667 0.667 CB 1.372 Z: 12 16.380 1.798 0.537 0.742 1.000 0.545 CB 1.439 23 residues pruned to eliminate duplicates Z: 9 17.708 1.872 0.750 0.736 1.000 0.750 CB 1.547 9 residues pruned to eliminate duplicates Z: 14 14.405 1.699 0.660 0.830 0.923 0.846 O 1.154 14 residues pruned to eliminate duplicates Z: 9 15.316 1.795 0.820 0.656 1.000 0.875 N 1.433 9 residues pruned to eliminate duplicates Z: 13 12.384 1.744 0.786 0.552 0.833 0.750 CB 1.310 13 residues pruned to eliminate duplicates Z: 11 14.022 1.787 0.969 0.578 0.800 0.500 CB 1.462 11 residues pruned to eliminate duplicates Z: 13 14.797 1.837 0.748 0.657 0.833 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 16 13.305 1.772 0.662 0.596 0.733 0.467 CB 1.451 16 residues pruned to eliminate duplicates Z: 19 16.870 1.747 0.547 0.615 0.944 0.556 CB 1.397 19 residues pruned to eliminate duplicates Z: 12 15.394 1.900 0.762 0.745 0.818 0.636 CB 1.361 12 residues pruned to eliminate duplicates Z: 7 6.321 1.689 0.717 0.666 0.833 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 16 14.351 1.793 0.523 0.594 0.933 0.267 CB 1.328 16 residues pruned to eliminate duplicates Z: 15 10.402 1.723 0.750 0.664 0.643 0.429 CB 1.232 15 residues pruned to eliminate duplicates Z: 31 18.186 1.687 0.675 0.654 0.867 0.567 CB 1.175 31 residues pruned to eliminate duplicates Z: 21 20.757 1.888 0.615 0.770 0.950 0.700 CB 1.262 21 residues pruned to eliminate duplicates Z: 9 7.054 1.751 0.403 0.566 0.875 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 22 19.426 1.821 0.653 0.751 0.905 0.571 CB 1.244 22 residues pruned to eliminate duplicates Z: 25 16.226 1.738 0.751 0.643 0.833 0.417 CB 1.143 25 residues pruned to eliminate duplicates Z: 9 8.973 1.897 0.454 0.497 0.750 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 13 7.438 1.815 0.213 0.392 0.750 0.500 CB 1.457 13 residues pruned to eliminate duplicates Z: 21 18.848 1.836 0.746 0.694 0.800 0.550 CB 1.377 21 residues pruned to eliminate duplicates Z: 14 10.826 1.791 0.252 0.502 0.923 0.615 CB 1.448 14 residues pruned to eliminate duplicates Z: 19 13.909 1.806 0.419 0.535 0.833 0.611 CB 1.482 13 residues pruned to eliminate duplicates Z: 11 14.935 1.849 0.702 0.736 1.000 0.500 CB 1.214 22 residues pruned to eliminate duplicates Z: 7 10.275 1.714 0.635 0.732 1.000 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 8 8.962 1.842 0.460 0.531 0.857 0.143 N 1.425 8 residues pruned to eliminate duplicates Z: 19 10.391 1.824 0.453 0.484 0.722 0.389 CB 1.301 19 residues pruned to eliminate duplicates Z: 17 16.449 1.812 0.804 0.613 0.812 0.375 O 1.392 17 residues pruned to eliminate duplicates Z: 16 12.696 1.773 0.763 0.484 0.800 0.400 O 1.332 16 residues pruned to eliminate duplicates Z: 19 19.116 1.843 0.732 0.680 0.944 0.833 CB 1.266 20 residues pruned to eliminate duplicates Z: 21 19.505 1.796 0.579 0.885 0.900 0.800 CB 1.234 19 residues pruned to eliminate duplicates Z: 17 20.553 1.822 0.750 0.894 0.938 0.750 CB 1.233 17 residues pruned to eliminate duplicates Z: 21 17.337 1.794 0.612 0.798 0.900 0.700 CB 1.148 21 residues pruned to eliminate duplicates Z: 15 16.837 1.936 0.500 0.704 0.857 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 16 10.705 1.772 0.325 0.557 0.933 0.533 O 1.193 16 residues pruned to eliminate duplicates Z: 12 11.119 1.769 0.636 0.723 0.818 0.545 CB 1.158 12 residues pruned to eliminate duplicates Z: 17 15.487 1.879 0.565 0.734 0.875 0.562 CB 1.219 17 residues pruned to eliminate duplicates Z: 19 20.432 1.858 0.838 0.732 0.944 0.500 CB 1.212 19 residues pruned to eliminate duplicates Z: 19 13.930 1.845 0.524 0.765 0.778 0.444 CB 1.187 17 residues pruned to eliminate duplicates Z: 20 17.924 1.831 0.681 0.841 0.842 0.579 CB 1.183 24 residues pruned to eliminate duplicates Z: 27 19.204 1.784 0.494 0.805 0.846 0.654 CB 1.279 24 residues pruned to eliminate duplicates Z: 15 14.539 1.774 0.748 0.851 1.000 0.643 CB 0.928 15 residues pruned to eliminate duplicates Z: 8 5.979 1.741 0.241 0.500 0.857 0.286 CB 1.220 8 residues pruned to eliminate duplicates Z: 12 9.850 1.735 0.542 0.650 0.818 0.364 CB 1.180 12 residues pruned to eliminate duplicates Z: 30 15.905 1.740 0.654 0.643 0.793 0.310 CB 1.132 30 residues pruned to eliminate duplicates Z: 29 14.286 1.716 0.524 0.658 0.786 0.357 CB 1.135 29 residues pruned to eliminate duplicates Z: 19 6.320 1.613 0.922 0.506 0.722 0.333 CB 0.661 19 residues pruned to eliminate duplicates Z: 6 3.957 1.439 0.554 0.443 0.800 0.200 N 1.049 Z: 12 12.510 1.916 0.875 0.505 0.818 0.545 CB 1.277 12 residues pruned to eliminate duplicates Z: 13 11.823 1.959 0.268 0.628 0.917 0.667 CB 1.329 13 residues pruned to eliminate duplicates Z: 11 12.499 1.988 0.541 0.738 0.800 0.700 CB 1.302 11 residues pruned to eliminate duplicates Z: 13 18.323 1.920 0.855 0.784 0.917 0.583 O 1.261 13 residues pruned to eliminate duplicates Z: 18 15.978 1.817 0.862 0.451 0.882 0.412 CB 1.365 18 residues pruned to eliminate duplicates Z: 16 17.687 1.957 0.955 0.626 0.733 0.533 CB 1.445 16 residues pruned to eliminate duplicates Z: 13 17.440 1.966 0.758 0.689 0.833 0.667 CB 1.469 13 residues pruned to eliminate duplicates Z: 24 18.253 1.794 0.726 0.574 0.913 0.609 CB 1.254 24 residues pruned to eliminate duplicates Z: 18 19.771 1.846 0.855 0.567 0.882 0.588 CB 1.487 17 residues pruned to eliminate duplicates Z: 12 21.028 1.967 0.921 0.764 0.909 0.909 CB 1.460 12 residues pruned to eliminate duplicates Z: 18 16.685 1.925 0.798 0.529 0.706 0.647 O 1.610 18 residues pruned to eliminate duplicates Z: 8 4.728 1.853 0.242 0.304 0.714 0.286 CB 1.352 Z: 9 2.992 1.473 0.541 0.362 0.625 0.250 O 0.865 Z: 6 4.674 1.688 0.171 0.433 0.800 0.600 CB 1.417 Z: 6 5.609 1.572 0.555 0.467 1.000 1.000 N 1.061 6 residues pruned to eliminate duplicates Z: 17 21.788 1.970 0.599 0.713 1.000 0.938 CB 1.426 17 residues pruned to eliminate duplicates Z: 6 2.632 1.610 0.483 0.174 0.600 0.400 CB 1.219 6 residues pruned to eliminate duplicates Z: 12 13.061 2.061 0.396 0.505 0.909 0.818 CB 1.499 12 residues pruned to eliminate duplicates Z: 18 16.470 1.929 0.507 0.564 1.000 0.882 CB 1.292 18 residues pruned to eliminate duplicates Z: 17 16.930 1.917 0.578 0.652 1.000 0.812 CB 1.214 17 residues pruned to eliminate duplicates Z: 14 11.711 1.932 0.588 0.477 0.769 0.462 CB 1.408 14 residues pruned to eliminate duplicates Z: 22 18.734 1.919 0.484 0.552 0.905 0.762 CB 1.508 17 residues pruned to eliminate duplicates Z: 9 16.987 1.989 0.578 0.890 1.000 1.000 CB 1.377 Z: 11 15.907 1.858 0.455 0.904 1.000 1.000 CB 1.325 20 residues pruned to eliminate duplicates Z: 18 18.007 1.958 0.547 0.651 1.000 0.706 CB 1.253 18 residues pruned to eliminate duplicates Z: 18 18.263 1.899 0.579 0.682 1.000 0.824 CB 1.250 18 residues pruned to eliminate duplicates Z: 9 5.123 1.859 0.124 0.415 0.625 0.250 O 1.517 Z: 10 15.390 1.990 0.465 0.806 1.000 0.667 CB 1.347 21 residues pruned to eliminate duplicates Z: 10 13.722 1.832 0.449 0.758 0.889 0.667 O 1.540 10 residues pruned to eliminate duplicates Z: 24 11.602 1.775 0.604 0.406 0.696 0.217 CB 1.349 16 residues pruned to eliminate duplicates Z: 10 10.559 1.995 0.004 0.758 1.000 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 12 9.191 1.844 0.480 0.491 0.727 0.364 CB 1.409 12 residues pruned to eliminate duplicates Z: 11 6.963 1.915 0.143 0.527 0.800 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 13 13.509 1.986 0.396 0.617 0.917 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 17 12.586 1.884 0.463 0.568 0.812 0.438 CB 1.315 17 residues pruned to eliminate duplicates Z: 9 4.885 1.778 0.766 0.406 0.625 0.500 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 8.838 1.635 0.772 0.799 0.714 0.714 CB 1.242 7 residues pruned to eliminate duplicates Z: 19 12.427 1.728 0.526 0.741 0.833 0.500 CB 1.074 19 residues pruned to eliminate duplicates Z: 7 10.932 1.945 0.620 0.618 0.833 0.833 N 1.520 7 residues pruned to eliminate duplicates Z: 8 7.186 1.837 0.353 0.584 0.857 0.571 N 1.177 8 residues pruned to eliminate duplicates Z: 10 8.473 1.893 0.342 0.444 0.778 0.444 N 1.514 10 residues pruned to eliminate duplicates Z: 7 9.487 1.950 0.445 0.631 0.833 0.667 N 1.458 Z: 6 4.157 1.519 0.282 0.447 1.000 0.200 N 1.008 13 residues pruned to eliminate duplicates Z: 8 6.795 1.946 -0.074 0.465 1.000 0.429 N 1.477 8 residues pruned to eliminate duplicates Z: 17 5.544 1.779 0.257 0.229 0.688 0.375 N 1.238 Z: 6 2.082 1.392 0.056 0.469 0.800 0.400 CB 0.817 6 residues pruned to eliminate duplicates Z: 11 8.440 1.888 0.259 0.391 0.800 0.400 N 1.575 28 residues pruned to eliminate duplicates Z: 9 4.572 1.744 0.374 0.307 0.625 0.250 CB 1.337 Z: 10 7.358 1.602 0.315 0.607 0.889 0.444 O 1.184 17 residues pruned to eliminate duplicates Z: 10 12.817 1.788 0.685 0.718 0.889 0.556 CB 1.310 8 residues pruned to eliminate duplicates Z: 11 10.154 1.685 0.525 0.825 1.000 0.900 CB 0.943 11 residues pruned to eliminate duplicates Z: 11 9.258 1.696 0.393 0.703 0.900 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 10 10.664 1.783 0.391 0.710 0.889 0.667 CB 1.333 Z: 11 8.893 1.762 0.322 0.827 0.900 0.500 CB 1.011 21 residues pruned to eliminate duplicates Z: 15 7.879 1.723 0.469 0.546 0.643 0.357 CB 1.237 15 residues pruned to eliminate duplicates Z: 13 11.588 1.843 0.311 0.624 0.833 0.417 CB 1.478 13 residues pruned to eliminate duplicates Z: 11 10.813 1.747 0.445 0.875 1.000 0.800 CB 0.985 9 residues pruned to eliminate duplicates Z: 11 8.742 1.762 0.402 0.700 0.900 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 9 9.831 1.826 0.470 0.857 0.875 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 16 8.735 1.774 0.321 0.557 0.733 0.267 CB 1.241 14 residues pruned to eliminate duplicates Z: 6 5.619 1.605 0.765 0.416 0.800 0.000 O 1.211 Z: 6 5.923 1.846 0.771 0.423 0.600 0.600 O 1.463 6 residues pruned to eliminate duplicates Z: 16 9.083 1.864 0.448 0.259 0.867 0.600 CB 1.322 13 residues pruned to eliminate duplicates Z: 6 8.370 1.831 0.392 0.511 1.000 0.400 CB 1.453 6 residues pruned to eliminate duplicates Z: 14 9.255 2.073 0.368 0.397 0.615 0.538 CB 1.640 14 residues pruned to eliminate duplicates Z: 12 7.144 1.958 0.159 0.411 0.727 0.545 CB 1.432 13 residues pruned to eliminate duplicates Z: 10 13.540 1.791 0.649 0.744 0.889 0.556 CB 1.382 8 residues pruned to eliminate duplicates Z: 7 6.894 1.766 1.009 0.673 0.667 0.500 O 1.014 7 residues pruned to eliminate duplicates Z: 7 7.094 1.983 0.460 0.676 0.833 0.667 CB 1.021 7 residues pruned to eliminate duplicates Z: 8 5.258 1.893 0.158 0.615 0.714 0.571 CB 1.138 8 residues pruned to eliminate duplicates Z: 10 8.999 1.942 0.479 0.623 0.778 0.222 CB 1.195 10 residues pruned to eliminate duplicates Z: 18 14.644 1.841 0.602 0.502 0.824 0.412 CB 1.460 16 residues pruned to eliminate duplicates Z: 11 11.583 1.809 0.552 0.836 1.000 0.800 CB 0.976 11 residues pruned to eliminate duplicates Z: 10 7.773 1.731 0.276 0.716 1.000 0.556 CB 0.965 10 residues pruned to eliminate duplicates Z: 8 13.446 1.894 0.496 0.705 1.000 0.571 CB 1.488 11 residues pruned to eliminate duplicates Z: 7 7.927 1.840 0.436 0.711 0.833 0.833 O 1.213 7 residues pruned to eliminate duplicates Z: 13 8.265 1.801 0.273 0.501 0.833 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 16 10.056 1.711 0.507 0.481 0.867 0.600 CB 1.185 13 residues pruned to eliminate duplicates Z: 7 10.458 1.867 0.719 0.563 0.833 0.500 CB 1.502 7 residues pruned to eliminate duplicates Z: 12 7.904 1.717 0.343 0.437 0.909 0.545 CB 1.213 12 residues pruned to eliminate duplicates Z: 11 12.628 1.922 0.371 0.528 1.000 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 6 2.156 1.777 0.695 0.100 0.400 0.200 N 1.334 6 residues pruned to eliminate duplicates Z: 12 7.396 1.858 0.540 0.307 0.727 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 15 9.160 1.838 0.436 0.369 0.786 0.643 CB 1.359 15 residues pruned to eliminate duplicates Z: 12 6.247 1.836 0.522 0.280 0.636 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 7 4.433 1.812 0.461 0.240 0.833 0.667 CB 1.109 7 residues pruned to eliminate duplicates Z: 10 6.171 1.916 0.514 0.250 0.667 0.444 CB 1.417 10 residues pruned to eliminate duplicates Z: 23 8.961 1.820 0.429 0.259 0.818 0.182 CB 1.182 23 residues pruned to eliminate duplicates Z: 11 6.193 1.953 0.654 0.213 0.600 0.300 CB 1.417 11 residues pruned to eliminate duplicates Z: 6 5.159 1.780 0.404 0.556 1.000 0.600 CB 0.874 Z: 6 4.259 1.448 0.456 0.385 1.000 0.800 CB 1.021 12 residues pruned to eliminate duplicates Z: 18 20.180 1.995 0.958 0.476 0.765 0.588 N 1.679 19 residues pruned to eliminate duplicates Z: 7 5.682 1.417 1.346 0.456 0.667 0.500 N 1.095 Z: 9 5.735 1.526 0.964 0.361 0.875 0.500 N 0.899 7 residues pruned to eliminate duplicates 6 1.210 1.332 0.382 0.269 0.800 0.800 O 0.478 ? Z: 22 22.043 2.003 0.690 0.736 0.905 0.667 CB 1.270 27 residues pruned to eliminate duplicates Z: 23 22.655 2.038 0.551 0.808 0.955 0.727 CB 1.223 20 residues pruned to eliminate duplicates Z: 16 18.343 2.087 0.544 0.792 0.867 0.733 CB 1.312 16 residues pruned to eliminate duplicates Z: 14 11.356 2.041 0.380 0.503 0.769 0.538 CB 1.449 14 residues pruned to eliminate duplicates Z: 23 12.644 1.852 0.372 0.454 0.864 0.455 CB 1.288 23 residues pruned to eliminate duplicates Z: 11 14.550 2.067 0.211 0.713 1.000 0.600 CB 1.516 11 residues pruned to eliminate duplicates Z: 17 14.428 1.898 0.571 0.531 0.812 0.500 CB 1.444 17 residues pruned to eliminate duplicates Z: 17 12.795 2.027 0.502 0.463 0.750 0.250 CB 1.455 17 residues pruned to eliminate duplicates Z: 26 17.523 1.925 0.532 0.573 0.840 0.600 CB 1.319 35 residues pruned to eliminate duplicates Z: 20 26.936 2.055 0.563 0.882 1.000 0.842 CB 1.391 19 residues pruned to eliminate duplicates Z: 23 22.924 2.051 0.605 0.785 0.818 0.682 CB 1.413 23 residues pruned to eliminate duplicates Z: 21 27.898 2.035 0.618 0.876 0.950 0.850 CB 1.450 21 residues pruned to eliminate duplicates Z: 24 25.294 2.019 0.537 0.785 0.957 0.696 CB 1.383 24 residues pruned to eliminate duplicates Z: 28 19.886 1.964 0.639 0.653 0.815 0.407 CB 1.265 28 residues pruned to eliminate duplicates Z: 50 22.701 1.961 0.544 0.461 0.796 0.612 CB 1.400 50 residues pruned to eliminate duplicates Z: 23 28.335 2.094 0.532 0.767 1.000 0.727 CB 1.487 23 residues pruned to eliminate duplicates Z: 18 28.289 2.102 0.604 0.777 1.000 0.824 CB 1.594 18 residues pruned to eliminate duplicates Z: 22 27.260 2.055 0.735 0.776 0.952 0.476 CB 1.373 22 residues pruned to eliminate duplicates Z: 25 28.220 2.038 0.557 0.737 0.958 0.750 CB 1.531 25 residues pruned to eliminate duplicates Z: 24 29.303 2.070 0.603 0.762 0.957 0.739 CB 1.526 24 residues pruned to eliminate duplicates Z: 24 27.535 2.000 0.666 0.756 0.957 0.478 CB 1.434 24 residues pruned to eliminate duplicates Z: 27 24.470 1.965 0.715 0.723 0.885 0.423 CB 1.317 27 residues pruned to eliminate duplicates Z: 25 29.037 2.055 0.605 0.799 0.958 0.708 CB 1.444 25 residues pruned to eliminate duplicates 528 residues left after pruning, divided into chains as follows: A: 27 B: 6 C: 7 D: 7 E: 7 F: 15 G: 10 H: 13 I: 20 J: 16 K: 25 L: 15 M: 51 N: 29 O: 50 P: 34 Q: 27 R: 12 S: 22 T: 69 U: 14 V: 31 W: 13 X: 8 CC for partial structure against native data = 36.47 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.668, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.765, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.888, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.899, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.907, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.906, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.906, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.902, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.900, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.896, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2373 peaks > 0.5 sigma used to seed fragment search Space for about 1615 unique residues taking solvent into account 519 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.260 2.012 0.345 0.403 0.778 0.444 CB 1.625 B: 14 10.503 2.057 0.341 0.315 0.846 0.538 CB 1.530 C: 19 25.933 1.940 0.807 0.840 1.000 0.833 CB 1.301 D: 22 13.675 1.953 0.493 0.489 0.762 0.524 CB 1.358 E: 8 9.850 1.964 0.547 0.336 0.857 0.429 N 1.710 F: 7 3.867 2.028 0.093 0.425 0.667 0.500 CB 1.155 G: 11 6.974 1.793 0.421 0.789 0.800 0.500 CB 0.840 H: 11 11.124 2.145 0.462 0.396 0.900 0.600 CB 1.391 10 residues pruned to eliminate duplicates I: 11 12.400 2.108 0.710 0.395 0.900 0.600 CB 1.350 11 residues pruned to eliminate duplicates J: 9 8.719 2.051 0.460 0.448 1.000 0.750 CB 1.086 K: 6 13.921 2.195 0.276 0.821 1.000 0.800 CB 1.684 6 residues pruned to eliminate duplicates L: 10 8.483 2.144 0.132 0.374 0.778 0.333 CB 1.713 M: 17 12.024 1.976 0.634 0.377 0.812 0.688 CB 1.307 6 residues pruned to eliminate duplicates N: 11 16.511 2.039 0.768 0.693 0.800 0.700 CB 1.517 O: 16 11.440 1.786 0.662 0.742 0.667 0.533 CB 1.203 P: 6 8.983 2.130 0.801 0.459 0.600 0.400 O 1.820 8 residues pruned to eliminate duplicates Q: 12 11.946 2.119 0.500 0.374 0.909 0.545 CB 1.426 13 residues pruned to eliminate duplicates R: 19 27.342 1.978 0.640 0.890 1.000 0.889 CB 1.430 19 residues pruned to eliminate duplicates S: 12 5.590 2.071 0.060 0.338 0.545 0.273 O 1.680 12 residues pruned to eliminate duplicates T: 17 10.094 1.635 0.513 0.396 0.875 0.438 CB 1.302 U: 9 3.757 1.773 0.240 0.318 0.500 0.500 O 1.477 V: 8 4.232 1.931 0.009 0.475 0.571 0.286 N 1.474 W: 11 5.650 1.507 0.659 0.431 0.800 0.700 CB 0.960 19 residues pruned to eliminate duplicates X: 12 13.420 1.925 0.378 0.785 0.818 0.818 O 1.451 Y: 10 11.430 1.810 0.715 0.575 0.889 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 18 23.556 1.962 0.745 0.798 0.882 0.706 O 1.457 18 residues pruned to eliminate duplicates Z: 21 8.488 1.722 0.552 0.462 0.650 0.550 CB 1.136 Z: 9 7.517 1.760 0.693 0.429 0.750 0.375 N 1.280 Z: 7 9.436 2.029 0.484 0.435 0.833 0.667 N 1.642 Z: 11 8.782 1.892 0.584 0.315 0.800 0.400 CB 1.421 Z: 7 5.750 1.977 0.492 0.246 0.667 0.167 O 1.600 6 residues pruned to eliminate duplicates Z: 11 9.907 1.945 0.475 0.419 1.000 0.500 CB 1.189 9 residues pruned to eliminate duplicates Z: 7 4.553 1.789 0.150 0.509 1.000 0.667 N 0.896 Z: 6 8.295 1.897 0.542 0.598 0.800 0.600 CB 1.443 Z: 17 8.363 1.686 0.421 0.501 0.875 0.500 CB 0.996 Z: 19 15.988 1.800 0.614 0.766 0.889 0.556 CB 1.153 11 residues pruned to eliminate duplicates Z: 10 7.724 1.742 0.430 0.752 0.778 0.444 CB 1.061 10 residues pruned to eliminate duplicates Z: 14 6.162 1.664 0.490 0.264 0.692 0.308 N 1.304 Z: 20 22.131 1.879 0.499 0.837 1.000 0.526 CB 1.348 20 residues pruned to eliminate duplicates Z: 6 4.848 1.815 0.335 0.819 0.600 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 12 8.512 1.801 0.737 0.237 0.818 0.364 CB 1.359 Z: 8 12.302 1.796 0.621 0.847 0.857 0.857 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 9.073 1.794 0.636 0.699 0.875 0.500 CB 1.042 Z: 7 6.498 1.900 0.059 0.679 0.833 0.667 CB 1.342 Z: 8 7.578 1.816 0.564 0.468 0.714 0.571 O 1.459 Z: 8 5.580 1.934 -0.068 0.477 0.857 0.429 CB 1.397 6 residues pruned to eliminate duplicates Z: 20 25.069 1.926 0.629 0.860 0.947 0.842 CB 1.423 19 residues pruned to eliminate duplicates Z: 6 11.798 1.810 0.646 0.742 1.000 1.000 CB 1.425 6 residues pruned to eliminate duplicates Z: 15 11.428 2.028 0.427 0.306 0.929 0.571 CB 1.410 17 residues pruned to eliminate duplicates Z: 24 17.720 1.957 0.407 0.747 0.957 0.565 CB 1.125 35 residues pruned to eliminate duplicates Z: 9 4.381 1.561 0.518 0.638 0.875 0.625 CB 0.656 9 residues pruned to eliminate duplicates Z: 15 8.790 1.914 0.266 0.315 0.786 0.286 CB 1.514 12 residues pruned to eliminate duplicates Z: 8 7.433 1.795 0.191 0.775 1.000 0.714 CB 1.031 7 residues pruned to eliminate duplicates Z: 6 16.145 1.946 0.710 0.811 1.000 1.000 CB 1.656 6 residues pruned to eliminate duplicates Z: 12 4.887 1.739 0.074 0.226 0.818 0.545 CB 1.329 Z: 20 18.686 1.727 0.781 0.889 0.947 0.526 CB 1.059 Z: 21 9.664 1.874 0.655 0.260 0.700 0.300 CB 1.309 Z: 11 19.639 1.881 0.719 0.883 1.000 0.800 CB 1.389 12 residues pruned to eliminate duplicates Z: 9 9.846 1.633 1.205 0.748 0.750 0.500 O 1.033 18 residues pruned to eliminate duplicates Z: 10 7.034 1.924 0.666 0.367 0.667 0.556 CB 1.266 Z: 14 8.137 1.896 0.429 0.689 0.692 0.385 CB 1.012 11 residues pruned to eliminate duplicates Z: 7 5.441 1.615 0.944 0.247 0.833 0.667 CB 1.137 Z: 6 9.042 1.891 0.567 0.862 1.000 0.800 O 1.002 Z: 9 8.154 1.553 0.422 0.711 0.875 0.250 CB 1.232 Z: 8 3.269 1.485 0.375 0.669 0.571 0.429 O 0.905 8 residues pruned to eliminate duplicates Z: 11 13.583 1.773 0.684 0.849 0.900 0.800 CB 1.185 11 residues pruned to eliminate duplicates Z: 10 5.882 1.756 0.165 0.410 0.889 0.556 CB 1.184 Z: 8 2.273 1.482 1.242 0.208 0.429 0.286 CB 0.852 Z: 8 10.107 1.830 0.409 0.796 1.000 0.571 CB 1.143 Z: 15 6.876 1.982 0.325 0.251 0.714 0.357 CB 1.304 15 residues pruned to eliminate duplicates Z: 8 5.415 1.675 0.437 0.523 0.714 0.286 CB 1.163 Z: 11 15.168 1.841 0.416 0.802 1.000 0.500 O 1.413 11 residues pruned to eliminate duplicates Z: 7 5.718 1.942 0.459 0.398 0.667 0.667 O 1.376 7 residues pruned to eliminate duplicates Z: 10 5.096 1.770 0.333 0.286 0.778 0.556 N 1.178 Z: 8 11.983 2.088 0.098 0.874 1.000 0.857 CB 1.437 8 residues pruned to eliminate duplicates Z: 10 6.475 2.040 0.058 0.395 0.778 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 17 9.022 1.734 0.268 0.482 0.812 0.438 CB 1.285 13 residues pruned to eliminate duplicates Z: 10 5.960 1.709 0.786 0.277 0.667 0.333 CB 1.257 Z: 8 9.071 2.141 0.363 0.343 1.000 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 11 19.576 1.921 0.974 0.759 0.800 0.500 CB 1.622 11 residues pruned to eliminate duplicates Z: 16 11.701 1.886 0.619 0.689 0.733 0.333 CB 1.134 16 residues pruned to eliminate duplicates Z: 6 2.044 1.773 0.015 0.296 0.800 0.800 CB 0.798 Z: 10 7.827 1.959 0.348 0.305 0.778 0.333 CB 1.579 10 residues pruned to eliminate duplicates Z: 7 4.181 1.235 0.650 0.614 0.833 0.500 N 0.902 Z: 21 15.594 1.711 0.703 0.822 0.900 0.750 CB 1.005 Z: 12 5.963 1.760 0.666 0.307 0.636 0.455 CB 1.194 12 residues pruned to eliminate duplicates Z: 12 6.151 1.829 0.388 0.365 0.727 0.455 CB 1.160 12 residues pruned to eliminate duplicates Z: 19 7.453 1.687 0.135 0.322 0.833 0.556 CB 1.339 21 residues pruned to eliminate duplicates Z: 9 4.703 1.797 0.363 0.392 0.750 0.375 CB 1.015 Z: 7 4.994 1.833 0.746 0.817 0.667 0.667 CB 0.725 Z: 8 11.610 1.800 0.813 0.673 0.857 0.571 N 1.337 Z: 14 10.467 1.819 0.630 0.838 0.769 0.692 CB 0.952 14 residues pruned to eliminate duplicates Z: 13 8.840 1.717 0.477 0.632 0.833 0.167 CB 1.067 13 residues pruned to eliminate duplicates Z: 6 6.807 1.800 0.124 0.833 0.800 0.800 CB 1.411 Z: 10 4.928 1.498 0.181 0.512 0.778 0.333 CB 1.180 Z: 9 5.857 1.677 0.624 0.640 0.875 0.375 CB 0.762 Z: 10 2.652 1.851 0.091 0.191 0.667 0.222 CB 0.951 Z: 6 4.152 1.771 0.551 0.690 0.600 0.400 CB 0.947 Z: 7 3.496 1.742 0.970 0.241 0.667 0.500 CB 0.842 Z: 6 7.984 1.674 0.714 0.589 0.800 0.600 O 1.428 Z: 9 6.917 1.902 0.775 0.238 0.750 0.375 CB 1.309 7 residues pruned to eliminate duplicates Z: 6 2.771 1.620 0.089 0.561 0.600 0.400 CB 1.103 Z: 14 9.708 1.942 0.480 0.350 0.769 0.308 CB 1.433 14 residues pruned to eliminate duplicates Z: 8 9.527 1.807 0.701 0.844 1.000 0.857 CB 0.872 Z: 11 5.112 1.814 0.417 0.273 0.600 0.400 CB 1.355 11 residues pruned to eliminate duplicates Z: 18 10.179 1.955 0.282 0.399 0.824 0.471 CB 1.330 18 residues pruned to eliminate duplicates Z: 7 7.116 1.788 0.606 0.464 0.833 0.333 N 1.259 Z: 14 13.431 1.959 0.577 0.490 0.846 0.615 CB 1.440 11 residues pruned to eliminate duplicates Z: 10 9.651 1.898 0.567 0.506 0.889 0.667 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 7.899 1.704 0.782 0.577 0.800 0.800 CB 1.349 6 residues pruned to eliminate duplicates Z: 8 6.558 2.039 0.056 0.497 0.714 0.286 O 1.617 8 residues pruned to eliminate duplicates Z: 10 6.890 1.710 0.369 0.403 0.889 0.444 CB 1.222 Z: 14 9.408 1.889 0.367 0.287 0.769 0.385 CB 1.669 24 residues pruned to eliminate duplicates Z: 11 9.444 1.725 0.400 0.863 1.000 0.800 CB 0.907 Z: 7 12.645 1.787 0.822 0.888 1.000 1.000 CB 1.142 Z: 21 10.190 1.921 0.503 0.251 0.750 0.400 CB 1.401 25 residues pruned to eliminate duplicates Z: 10 10.879 1.902 0.431 0.870 1.000 0.778 O 0.973 10 residues pruned to eliminate duplicates Z: 10 9.775 1.899 0.336 0.810 0.667 0.444 O 1.470 6 residues pruned to eliminate duplicates 6 1.197 1.640 -0.222 0.336 0.400 0.400 CB 1.255 ? Z: 19 12.388 1.850 0.497 0.687 0.833 0.500 CB 1.066 19 residues pruned to eliminate duplicates Z: 6 4.840 1.629 0.343 0.516 0.800 0.600 N 1.217 Z: 8 4.008 1.943 0.407 0.316 0.571 0.286 CB 1.188 8 residues pruned to eliminate duplicates Z: 7 9.661 1.778 0.801 0.740 0.833 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 8 5.292 1.662 0.238 0.491 0.714 0.714 N 1.372 Z: 7 10.280 1.836 0.736 0.800 1.000 1.000 CB 1.013 7 residues pruned to eliminate duplicates Z: 13 9.861 1.702 0.579 0.634 0.750 0.750 CB 1.245 10 residues pruned to eliminate duplicates Z: 6 2.856 1.580 0.810 0.305 0.600 0.400 CB 0.924 Z: 12 8.909 1.828 0.160 0.490 1.000 0.545 CB 1.279 Z: 6 5.595 2.007 0.735 0.601 1.000 0.400 CB 0.652 Z: 20 30.923 1.933 0.885 0.848 1.000 0.737 CB 1.444 20 residues pruned to eliminate duplicates Z: 7 2.522 1.470 0.604 0.240 0.500 0.500 N 1.180 Z: 11 6.800 1.722 0.435 0.465 0.800 0.500 CB 1.127 Z: 19 12.524 1.732 0.439 0.513 0.944 0.611 CB 1.239 8 residues pruned to eliminate duplicates Z: 7 3.217 1.796 0.139 0.384 0.833 0.333 CB 0.871 Z: 9 5.613 1.735 0.409 0.308 0.875 0.250 CB 1.149 Z: 10 4.395 1.844 0.185 0.290 0.556 0.222 N 1.527 Z: 7 7.585 1.768 0.847 0.889 0.833 0.833 CB 0.819 Z: 9 9.228 1.682 0.815 0.841 0.875 0.750 CB 0.910 Z: 20 21.029 1.951 0.537 0.880 1.000 0.789 CB 1.166 29 residues pruned to eliminate duplicates Z: 7 2.450 1.386 0.234 0.377 0.833 0.333 CB 0.800 Z: 6 9.602 1.506 0.744 0.759 1.000 0.800 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 3.113 1.737 0.336 0.214 0.714 0.714 CB 0.994 Z: 8 6.085 1.683 0.252 0.388 0.857 0.857 CB 1.434 Z: 7 4.864 1.578 0.361 0.784 0.667 0.667 O 1.080 Z: 16 10.300 1.631 0.479 0.846 0.800 0.467 CB 1.023 Z: 9 3.748 1.758 0.164 0.429 0.625 0.500 CB 1.116 Z: 13 9.254 1.644 0.238 0.806 0.917 0.750 O 1.096 11 residues pruned to eliminate duplicates Z: 6 9.731 1.928 0.364 0.880 1.000 1.000 CB 1.199 5 residues pruned to eliminate duplicates Z: 12 6.820 1.713 0.580 0.398 0.727 0.545 N 1.164 9 residues pruned to eliminate duplicates Z: 13 5.109 1.680 0.352 0.274 0.667 0.333 CB 1.258 Z: 7 4.499 1.371 1.333 0.577 0.667 0.667 N 0.800 6 1.803 1.858 -0.508 0.444 0.800 0.400 CB 1.168 ? Z: 8 6.670 1.551 0.405 0.687 0.857 0.571 O 1.137 Z: 7 6.935 1.620 0.556 0.688 1.000 0.667 CB 0.945 Z: 6 5.099 1.386 0.284 0.773 1.000 0.800 N 1.007 Z: 7 2.320 1.564 0.524 0.383 0.500 0.500 N 0.900 Z: 7 2.429 1.404 0.537 0.428 0.500 0.333 CB 0.990 Z: 6 3.744 1.418 0.913 0.465 0.600 0.400 N 1.066 Z: 8 7.370 1.763 0.519 0.787 0.857 0.857 CB 0.943 8 residues pruned to eliminate duplicates Z: 8 5.751 1.833 0.409 0.736 0.429 0.429 N 1.589 8 residues pruned to eliminate duplicates Z: 13 7.131 1.647 0.532 0.403 0.750 0.667 CB 1.204 Z: 9 8.282 1.466 0.707 0.566 1.000 0.750 O 1.097 8 residues pruned to eliminate duplicates Z: 6 5.464 1.657 0.178 0.538 1.000 0.600 N 1.206 Z: 6 4.021 1.544 0.675 0.457 0.800 0.400 CB 0.908 Z: 14 10.317 1.961 0.434 0.419 0.769 0.385 CB 1.439 14 residues pruned to eliminate duplicates Z: 13 13.989 1.958 0.596 0.757 0.833 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 6 7.110 1.658 0.562 0.570 0.800 0.800 CB 1.434 Z: 11 11.402 2.135 0.088 0.498 0.900 0.700 CB 1.729 11 residues pruned to eliminate duplicates Z: 7 7.037 1.898 0.540 0.555 0.833 0.667 CB 1.118 6 1.176 1.792 -0.058 0.260 0.400 0.400 CB 1.025 ? Z: 19 9.836 1.784 0.409 0.492 0.722 0.444 O 1.287 19 residues pruned to eliminate duplicates Z: 13 8.194 1.469 0.979 0.429 0.833 0.333 N 1.051 6 residues pruned to eliminate duplicates Z: 7 3.711 1.693 -0.180 0.392 1.000 0.333 O 1.223 Z: 13 6.110 1.709 0.460 0.279 0.667 0.333 N 1.361 13 residues pruned to eliminate duplicates Z: 14 4.369 1.560 1.075 0.276 0.692 0.308 CB 0.697 Z: 6 8.096 1.645 0.786 0.797 0.800 0.400 N 1.187 Z: 7 8.536 1.780 0.389 0.814 1.000 1.000 CB 1.073 Z: 16 11.175 1.596 0.559 0.767 0.867 0.600 CB 1.056 11 residues pruned to eliminate duplicates Z: 14 7.550 1.666 0.882 0.495 0.692 0.538 N 0.970 Z: 6 3.587 1.804 0.287 0.423 0.600 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 18 10.430 1.901 0.876 0.721 0.941 0.647 CB 0.618 Z: 7 2.913 1.881 0.470 0.250 0.667 0.333 CB 0.860 Z: 6 5.464 1.654 0.719 0.814 0.600 0.600 O 1.090 Z: 9 4.091 1.464 0.279 0.422 0.875 0.750 N 0.957 Z: 7 3.129 1.597 0.170 0.270 0.833 0.667 CB 1.066 Z: 8 7.148 1.864 0.252 0.647 0.714 0.571 CB 1.413 8 residues pruned to eliminate duplicates Z: 11 5.205 1.481 0.430 0.466 0.700 0.600 N 1.149 Z: 9 3.589 1.709 0.065 0.713 0.875 0.500 CB 0.656 Z: 13 7.167 1.778 0.557 0.506 0.750 0.583 CB 0.990 Z: 8 6.474 1.978 0.241 0.220 0.857 0.286 CB 1.616 9 1.747 1.538 -0.011 0.165 0.625 0.125 CB 0.977 ? Z: 12 3.201 1.470 0.179 0.258 0.636 0.364 O 1.155 6 residues pruned to eliminate duplicates Z: 9 6.994 1.833 0.403 0.469 0.875 0.750 CB 1.133 Z: 9 5.872 1.917 0.249 0.301 0.750 0.625 CB 1.443 Z: 7 4.362 1.600 0.787 0.788 0.667 0.667 CB 0.725 7 residues pruned to eliminate duplicates Z: 6 2.637 1.135 0.271 0.862 1.000 0.600 O 0.601 Z: 10 13.857 1.806 0.630 0.825 0.889 0.889 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 5.365 1.638 0.403 0.317 0.833 0.500 N 1.400 Z: 7 7.808 1.758 0.302 0.881 1.000 0.833 CB 1.009 7 residues pruned to eliminate duplicates Z: 15 3.300 1.576 0.271 0.185 0.500 0.429 CB 1.286 Z: 7 9.839 1.717 0.516 0.871 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 18 8.377 1.820 0.768 0.239 0.588 0.235 N 1.452 Z: 9 11.714 1.570 0.928 0.781 0.875 0.750 O 1.220 10 residues pruned to eliminate duplicates Z: 26 15.871 1.917 0.570 0.338 0.880 0.600 CB 1.431 29 residues pruned to eliminate duplicates Z: 7 2.774 1.517 -0.177 0.380 0.833 0.500 CB 1.237 Z: 7 4.011 1.700 0.452 0.321 0.667 0.333 N 1.212 Z: 10 3.414 1.478 0.382 0.646 0.778 0.556 CB 0.625 10 residues pruned to eliminate duplicates Z: 21 27.193 2.012 0.815 0.859 0.950 0.750 CB 1.289 28 residues pruned to eliminate duplicates Z: 7 9.955 1.784 0.408 0.816 0.833 0.833 CB 1.476 7 residues pruned to eliminate duplicates Z: 6 5.152 1.850 0.531 0.462 0.800 0.600 CB 1.057 Z: 8 2.721 1.567 0.227 0.207 0.714 0.286 O 1.059 Z: 9 4.062 1.547 0.297 0.274 0.750 0.375 CB 1.232 7 residues pruned to eliminate duplicates Z: 8 5.255 1.567 0.626 0.865 0.857 0.571 CB 0.667 Z: 6 3.321 1.512 0.344 0.688 0.800 0.600 CB 0.769 Z: 18 20.114 1.796 0.805 0.930 1.000 0.647 CB 1.053 18 residues pruned to eliminate duplicates Z: 9 5.106 1.673 0.235 0.617 0.750 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 9 3.746 1.743 0.249 0.156 0.625 0.375 N 1.484 Z: 7 6.618 1.673 0.668 0.771 0.833 0.500 CB 0.914 Z: 6 3.146 1.783 0.565 0.290 0.600 0.400 N 1.064 Z: 17 16.441 1.776 0.761 0.710 0.875 0.875 CB 1.242 17 residues pruned to eliminate duplicates Z: 6 8.344 1.632 1.291 0.547 0.800 0.400 CB 1.192 Z: 7 3.065 1.632 -0.117 0.380 0.833 0.500 CB 1.184 Z: 10 2.799 1.544 0.054 0.363 0.778 0.444 CB 0.854 Z: 9 9.754 1.821 0.581 0.828 0.875 0.625 CB 1.031 9 residues pruned to eliminate duplicates Z: 9 5.023 1.609 0.271 0.299 0.750 0.375 N 1.450 Z: 9 5.361 1.734 0.621 0.602 0.625 0.500 CB 0.979 Z: 13 4.457 1.757 0.180 0.242 0.667 0.250 CB 1.254 Z: 16 8.860 1.700 0.080 0.469 0.867 0.600 CB 1.484 14 residues pruned to eliminate duplicates Z: 6 3.514 1.727 -0.043 0.411 0.800 0.400 O 1.304 Z: 9 5.147 1.919 0.558 0.751 0.750 0.750 CB 0.649 10 residues pruned to eliminate duplicates Z: 12 5.715 1.621 0.284 0.591 0.727 0.364 N 1.044 Z: 11 15.621 1.924 0.493 0.757 1.000 0.900 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 8.056 1.860 0.327 0.442 0.778 0.333 N 1.485 Z: 15 27.503 2.016 1.045 0.825 0.857 0.857 CB 1.570 15 residues pruned to eliminate duplicates Z: 8 16.835 1.790 1.247 0.819 0.857 0.714 CB 1.400 Z: 10 2.569 1.637 0.493 0.326 0.333 0.222 CB 1.272 Z: 12 9.561 1.674 0.353 0.481 0.909 0.545 N 1.427 Z: 6 3.025 1.560 0.167 0.317 0.800 0.400 CB 1.138 6 1.647 1.306 0.524 0.195 0.600 0.200 N 0.888 ? Z: 9 5.075 1.819 0.338 0.278 0.625 0.375 CB 1.517 16 residues pruned to eliminate duplicates Z: 15 9.852 1.558 0.661 0.738 0.929 0.786 CB 0.885 15 residues pruned to eliminate duplicates Z: 11 3.418 1.789 0.472 0.182 0.500 0.200 CB 1.204 Z: 6 9.895 1.807 0.594 0.622 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 9 8.028 1.804 0.420 0.317 0.875 0.625 O 1.550 Z: 6 3.035 1.890 0.028 0.354 0.600 0.600 N 1.364 6 residues pruned to eliminate duplicates Z: 11 18.170 1.739 0.939 0.918 1.000 0.800 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 3.274 1.574 0.348 0.747 0.800 0.400 CB 0.692 Z: 6 3.915 1.788 0.114 0.458 0.800 0.800 O 1.147 Z: 10 5.986 1.659 0.526 0.339 0.778 0.444 N 1.208 6 residues pruned to eliminate duplicates Z: 10 13.401 1.786 0.501 0.882 1.000 0.889 CB 1.205 Z: 6 4.810 1.552 0.747 0.532 0.800 0.400 N 0.961 17 residues pruned to eliminate duplicates Z: 22 11.393 1.872 0.480 0.427 0.714 0.333 CB 1.355 22 residues pruned to eliminate duplicates Z: 10 4.518 1.738 0.227 0.444 0.667 0.222 CB 1.123 Z: 8 8.382 1.622 0.265 0.807 0.857 0.714 O 1.378 6 residues pruned to eliminate duplicates Z: 9 9.424 1.874 0.576 0.435 0.875 0.625 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 10.749 1.801 0.405 0.795 1.000 0.875 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 9.089 2.064 0.494 0.683 0.833 0.333 CB 1.221 7 residues pruned to eliminate duplicates Z: 10 3.885 1.530 0.356 0.374 0.778 0.667 CB 0.919 Z: 8 4.804 1.732 0.826 0.237 0.714 0.429 CB 1.092 Z: 10 5.786 1.656 0.332 0.536 0.778 0.333 N 1.085 10 residues pruned to eliminate duplicates Z: 10 7.305 1.446 0.684 0.669 0.889 0.556 CB 0.963 Z: 6 3.282 1.425 0.567 0.269 0.800 0.400 N 1.069 Z: 15 8.511 1.607 0.471 0.509 0.786 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 14 7.981 1.646 0.705 0.352 0.692 0.462 N 1.336 Using tripeptides from previous cycle as seeds Z: 8 2.923 1.438 0.562 0.312 0.571 0.143 N 1.060 8 residues pruned to eliminate duplicates Z: 6 3.717 1.984 0.219 0.333 0.600 0.600 CB 1.374 6 residues pruned to eliminate duplicates Z: 8 7.073 1.999 0.292 0.439 0.714 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 23 10.556 1.835 0.181 0.374 0.909 0.545 CB 1.307 23 residues pruned to eliminate duplicates Z: 10 8.481 1.807 0.585 0.372 0.778 0.667 CB 1.455 10 residues pruned to eliminate duplicates Z: 18 9.924 1.824 0.478 0.267 0.941 0.471 CB 1.237 18 residues pruned to eliminate duplicates Z: 21 9.551 1.877 0.708 0.271 0.750 0.500 CB 1.152 21 residues pruned to eliminate duplicates Z: 9 9.184 1.898 0.408 0.434 1.000 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 19 12.041 1.918 0.735 0.352 0.722 0.500 CB 1.386 19 residues pruned to eliminate duplicates Z: 21 10.974 1.864 0.526 0.299 0.800 0.650 CB 1.350 21 residues pruned to eliminate duplicates Z: 16 8.434 1.907 0.396 0.224 0.733 0.467 CB 1.540 16 residues pruned to eliminate duplicates Z: 10 12.797 2.001 0.763 0.478 0.778 0.778 N 1.589 10 residues pruned to eliminate duplicates Z: 20 14.142 1.927 0.390 0.406 0.895 0.684 CB 1.494 20 residues pruned to eliminate duplicates Z: 15 10.156 1.935 0.480 0.364 0.786 0.571 CB 1.396 15 residues pruned to eliminate duplicates Z: 18 10.236 1.941 0.672 0.241 0.765 0.588 CB 1.351 18 residues pruned to eliminate duplicates Z: 17 13.788 1.966 0.488 0.339 0.875 0.500 N 1.606 17 residues pruned to eliminate duplicates Z: 18 21.759 2.001 1.050 0.455 0.882 0.765 CB 1.526 25 residues pruned to eliminate duplicates Z: 6 3.857 1.409 0.593 0.451 1.000 0.800 CB 0.808 6 residues pruned to eliminate duplicates Z: 7 6.236 2.098 0.367 0.425 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 13 8.875 1.951 0.323 0.254 0.833 0.333 N 1.580 20 residues pruned to eliminate duplicates Z: 6 2.347 1.322 0.271 0.553 0.800 0.400 CB 0.742 Z: 6 5.206 1.645 0.600 0.288 0.800 0.200 CB 1.402 Z: 6 4.225 1.626 1.055 0.290 0.600 0.200 O 1.193 5 residues pruned to eliminate duplicates Z: 8 10.028 1.849 0.898 0.787 0.857 0.571 O 0.979 12 residues pruned to eliminate duplicates Z: 6 15.004 1.937 0.922 0.876 1.000 0.800 O 1.310 8 residues pruned to eliminate duplicates Z: 8 15.997 1.893 0.933 0.892 1.000 1.000 O 1.187 6 residues pruned to eliminate duplicates Z: 7 12.365 1.874 0.912 0.811 0.833 0.833 O 1.289 7 residues pruned to eliminate duplicates Z: 7 15.080 1.906 0.835 0.662 1.000 0.667 N 1.514 7 residues pruned to eliminate duplicates Z: 6 7.265 1.846 1.199 0.434 0.600 0.600 O 1.429 6 residues pruned to eliminate duplicates Z: 12 11.571 1.798 0.769 0.476 0.909 0.455 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 3.047 1.595 0.023 0.483 0.875 0.500 CB 0.767 Z: 6 6.116 1.796 0.877 0.373 0.800 0.400 N 1.161 8 residues pruned to eliminate duplicates Z: 7 3.302 1.431 0.712 0.273 0.667 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 18 7.886 1.790 0.509 0.261 0.765 0.647 CB 1.217 27 residues pruned to eliminate duplicates Z: 9 11.188 1.844 0.466 0.890 0.750 0.500 O 1.404 9 residues pruned to eliminate duplicates Z: 11 20.150 1.929 0.570 0.865 1.000 0.900 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 15.146 1.906 0.427 0.867 1.000 0.900 CB 1.288 11 residues pruned to eliminate duplicates Z: 16 15.728 2.066 0.291 0.547 0.933 0.600 CB 1.558 16 residues pruned to eliminate duplicates Z: 15 10.556 1.829 0.533 0.562 0.714 0.500 CB 1.326 15 residues pruned to eliminate duplicates Z: 11 14.987 1.891 0.387 0.795 0.900 0.700 CB 1.551 11 residues pruned to eliminate duplicates Z: 24 13.217 1.994 0.300 0.499 0.783 0.391 CB 1.361 33 residues pruned to eliminate duplicates Z: 11 18.055 1.955 0.424 0.821 1.000 0.800 O 1.553 11 residues pruned to eliminate duplicates Z: 25 13.442 1.901 0.380 0.398 0.833 0.458 CB 1.397 25 residues pruned to eliminate duplicates Z: 23 11.845 1.960 0.483 0.439 0.682 0.455 CB 1.357 23 residues pruned to eliminate duplicates Z: 18 11.224 2.027 0.362 0.456 0.706 0.529 CB 1.461 19 residues pruned to eliminate duplicates Z: 7 3.360 1.442 0.334 0.280 0.833 0.167 CB 1.097 7 residues pruned to eliminate duplicates Z: 20 13.517 1.882 0.457 0.563 0.789 0.421 CB 1.347 20 residues pruned to eliminate duplicates Z: 17 17.098 2.082 0.521 0.578 0.812 0.625 CB 1.540 17 residues pruned to eliminate duplicates Z: 6 3.567 1.690 0.058 0.286 0.800 0.600 CB 1.419 Z: 8 9.273 1.550 0.656 0.834 1.000 0.714 CB 1.023 Z: 8 7.930 1.565 0.604 0.764 0.857 0.714 CB 1.102 8 residues pruned to eliminate duplicates Z: 14 6.094 1.609 0.862 0.285 0.615 0.231 CB 1.168 14 residues pruned to eliminate duplicates Z: 12 11.427 1.971 0.617 0.413 0.818 0.636 CB 1.448 17 residues pruned to eliminate duplicates Z: 8 8.010 1.816 0.323 0.400 1.000 0.429 CB 1.399 8 residues pruned to eliminate duplicates Z: 12 8.937 2.097 0.350 0.386 0.818 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 10 6.148 2.003 0.728 0.269 0.556 0.333 N 1.386 10 residues pruned to eliminate duplicates Z: 14 12.271 1.954 0.355 0.428 0.923 0.615 N 1.501 12 residues pruned to eliminate duplicates Z: 10 10.629 1.817 0.577 0.538 0.889 0.667 CB 1.340 10 residues pruned to eliminate duplicates Z: 12 13.355 2.196 0.469 0.338 0.909 0.818 CB 1.638 14 residues pruned to eliminate duplicates Z: 7 7.594 1.878 0.266 0.524 1.000 0.500 N 1.273 7 residues pruned to eliminate duplicates Z: 11 16.781 2.229 0.564 0.398 1.000 0.500 CB 1.695 11 residues pruned to eliminate duplicates Z: 6 3.260 1.327 0.666 0.672 1.000 0.400 CB 0.563 6 residues pruned to eliminate duplicates Z: 15 4.838 1.650 0.399 0.319 0.500 0.214 CB 1.367 15 residues pruned to eliminate duplicates Z: 12 5.104 1.624 0.279 0.370 0.818 0.273 CB 1.042 Z: 9 4.679 1.430 0.484 0.453 0.875 0.375 CB 0.935 33 residues pruned to eliminate duplicates Z: 14 10.064 1.691 0.434 0.598 0.846 0.538 CB 1.239 20 residues pruned to eliminate duplicates Z: 12 10.065 1.842 0.451 0.422 0.818 0.545 N 1.505 12 residues pruned to eliminate duplicates Z: 16 5.245 1.623 0.226 0.327 0.800 0.533 CB 1.029 16 residues pruned to eliminate duplicates Z: 7 7.307 1.977 0.357 0.617 0.667 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 13 8.930 1.872 0.225 0.511 0.833 0.417 CB 1.334 13 residues pruned to eliminate duplicates Z: 17 10.423 1.842 0.419 0.386 0.812 0.375 CB 1.386 17 residues pruned to eliminate duplicates Z: 8 5.709 1.829 0.332 0.346 0.857 0.286 N 1.222 8 residues pruned to eliminate duplicates Z: 18 8.982 1.748 0.734 0.440 0.706 0.294 CB 1.083 18 residues pruned to eliminate duplicates Z: 9 8.067 1.827 0.514 0.691 0.625 0.375 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 4.924 1.754 0.572 0.194 0.778 0.222 CB 1.103 10 residues pruned to eliminate duplicates Z: 8 6.217 1.908 0.366 0.464 0.571 0.143 CB 1.637 8 residues pruned to eliminate duplicates Z: 9 5.729 1.810 0.455 0.361 0.625 0.375 CB 1.429 9 residues pruned to eliminate duplicates Z: 9 12.853 1.754 0.465 0.632 1.000 0.875 N 1.561 9 residues pruned to eliminate duplicates Z: 15 9.632 1.898 0.248 0.454 0.786 0.500 CB 1.450 15 residues pruned to eliminate duplicates Z: 14 11.707 1.786 0.570 0.567 0.769 0.615 CB 1.410 14 residues pruned to eliminate duplicates Z: 12 11.975 1.791 0.518 0.786 0.818 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 12 7.698 1.614 0.493 0.585 0.818 0.636 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 7.428 1.679 0.829 0.852 0.875 0.625 CB 0.723 13 residues pruned to eliminate duplicates Z: 13 12.195 1.771 0.406 0.828 0.917 0.750 CB 1.162 13 residues pruned to eliminate duplicates Z: 12 10.005 1.767 0.265 0.645 0.909 0.636 CB 1.297 12 residues pruned to eliminate duplicates Z: 14 11.509 1.730 0.508 0.600 0.846 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 11 12.457 1.817 0.568 0.811 0.900 0.900 CB 1.172 11 residues pruned to eliminate duplicates Z: 15 11.433 1.670 0.606 0.534 0.857 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 8 8.698 1.798 0.462 0.561 0.857 0.429 CB 1.375 8 residues pruned to eliminate duplicates Z: 11 8.577 1.658 0.708 0.560 0.800 0.300 N 1.130 11 residues pruned to eliminate duplicates Z: 11 7.145 1.726 0.631 0.629 0.700 0.400 N 1.015 11 residues pruned to eliminate duplicates Z: 13 10.139 1.778 0.470 0.586 0.833 0.417 CB 1.236 13 residues pruned to eliminate duplicates Z: 13 5.411 1.730 0.525 0.376 0.583 0.250 CB 1.159 13 residues pruned to eliminate duplicates Z: 19 12.234 1.677 0.690 0.537 0.833 0.389 N 1.178 21 residues pruned to eliminate duplicates Z: 15 16.563 1.904 0.550 0.756 0.929 0.786 CB 1.286 15 residues pruned to eliminate duplicates Z: 8 8.409 1.889 0.710 0.508 0.714 0.429 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 15.382 1.979 0.711 0.682 1.000 0.714 CB 1.453 8 residues pruned to eliminate duplicates Z: 9 8.477 1.929 0.445 0.535 0.750 0.500 CB 1.385 9 residues pruned to eliminate duplicates Z: 13 16.298 2.005 0.360 0.765 1.000 0.667 CB 1.364 13 residues pruned to eliminate duplicates Z: 15 18.593 1.868 0.664 0.854 1.000 0.786 CB 1.180 16 residues pruned to eliminate duplicates Z: 17 18.614 1.820 0.603 0.880 1.000 0.750 CB 1.156 17 residues pruned to eliminate duplicates Z: 16 19.184 1.985 0.494 0.781 0.933 0.733 CB 1.397 15 residues pruned to eliminate duplicates Z: 18 12.465 1.797 0.447 0.834 0.706 0.529 CB 1.234 18 residues pruned to eliminate duplicates Z: 23 15.817 1.793 0.469 0.618 0.864 0.318 CB 1.326 23 residues pruned to eliminate duplicates Z: 14 12.665 1.952 0.569 0.653 0.769 0.308 CB 1.293 14 residues pruned to eliminate duplicates Z: 13 11.193 1.885 0.407 0.524 0.833 0.667 CB 1.428 13 residues pruned to eliminate duplicates Z: 21 12.169 1.728 0.495 0.533 0.850 0.500 CB 1.199 21 residues pruned to eliminate duplicates Z: 19 10.348 1.741 0.525 0.502 0.722 0.278 CB 1.270 19 residues pruned to eliminate duplicates Z: 24 16.651 1.826 0.710 0.604 0.826 0.391 CB 1.220 24 residues pruned to eliminate duplicates Z: 22 14.419 1.747 0.858 0.779 0.762 0.381 CB 0.995 22 residues pruned to eliminate duplicates Z: 20 17.246 1.784 0.604 0.535 0.947 0.684 CB 1.409 20 residues pruned to eliminate duplicates Z: 7 4.008 1.559 0.627 0.408 0.667 0.500 N 1.065 7 residues pruned to eliminate duplicates Z: 6 2.549 1.729 0.247 0.278 0.600 0.200 O 1.133 6 residues pruned to eliminate duplicates Z: 7 8.117 1.639 1.035 0.391 0.833 0.667 O 1.339 7 residues pruned to eliminate duplicates Z: 7 2.178 1.692 -0.104 0.364 0.500 0.167 O 1.358 Z: 6 3.148 1.518 0.125 0.472 0.800 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 13 10.730 1.710 0.409 0.638 0.917 0.583 CB 1.232 20 residues pruned to eliminate duplicates Z: 13 9.689 1.745 0.423 0.478 0.833 0.750 N 1.382 13 residues pruned to eliminate duplicates Z: 8 11.725 1.715 0.700 0.764 1.000 0.857 CB 1.203 8 residues pruned to eliminate duplicates Z: 17 10.822 1.659 0.544 0.487 0.875 0.750 CB 1.223 17 residues pruned to eliminate duplicates Z: 9 11.604 1.834 0.889 0.762 0.875 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 6.803 1.775 0.734 0.596 0.667 0.167 CB 1.235 Z: 10 4.907 1.738 0.617 0.399 0.556 0.333 CB 1.166 5 residues pruned to eliminate duplicates Z: 26 12.747 1.589 0.435 0.736 0.840 0.320 CB 1.077 40 residues pruned to eliminate duplicates Z: 21 12.725 1.649 0.581 0.787 0.850 0.500 CB 0.998 29 residues pruned to eliminate duplicates Z: 19 15.420 1.691 0.706 0.824 1.000 0.500 CB 0.952 20 residues pruned to eliminate duplicates Z: 12 9.671 1.598 0.794 0.724 0.818 0.636 CB 1.016 12 residues pruned to eliminate duplicates Z: 18 11.833 1.766 0.606 0.662 0.824 0.412 CB 1.057 18 residues pruned to eliminate duplicates Z: 16 8.884 1.688 0.583 0.523 0.733 0.400 CB 1.144 16 residues pruned to eliminate duplicates Z: 7 6.774 1.601 0.766 0.628 1.000 0.667 CB 0.867 7 residues pruned to eliminate duplicates Z: 11 8.368 1.544 0.402 0.601 1.000 0.600 CB 1.110 9 residues pruned to eliminate duplicates Z: 8 10.479 1.716 0.728 0.867 1.000 0.857 CB 0.977 8 residues pruned to eliminate duplicates Z: 14 8.575 1.624 0.729 0.689 0.769 0.692 CB 0.926 11 residues pruned to eliminate duplicates Z: 26 17.787 1.701 0.631 0.816 0.920 0.600 CB 1.059 27 residues pruned to eliminate duplicates Z: 17 10.689 1.660 0.663 0.799 0.875 0.562 CB 0.851 17 residues pruned to eliminate duplicates Z: 13 7.801 1.655 0.550 0.544 0.833 0.250 CB 1.009 13 residues pruned to eliminate duplicates Z: 14 11.117 1.669 0.713 0.665 1.000 0.769 CB 0.926 13 residues pruned to eliminate duplicates Z: 11 12.394 1.740 0.705 0.821 0.900 0.400 CB 1.111 12 residues pruned to eliminate duplicates Z: 12 11.937 1.642 0.638 0.790 0.909 0.364 CB 1.141 10 residues pruned to eliminate duplicates Z: 15 14.686 1.634 0.790 0.865 0.857 0.429 CB 1.147 15 residues pruned to eliminate duplicates Z: 8 3.226 1.544 0.245 0.439 0.714 0.429 CB 0.946 6 1.777 1.565 0.316 0.149 0.600 0.400 N 0.990 ? Z: 7 4.637 1.714 0.511 0.363 0.667 0.333 O 1.269 Z: 11 9.260 1.826 0.439 0.630 0.800 0.400 CB 1.232 11 residues pruned to eliminate duplicates Z: 14 7.493 1.717 0.426 0.487 0.615 0.538 CB 1.398 14 residues pruned to eliminate duplicates Z: 12 8.030 1.812 0.112 0.626 0.818 0.545 O 1.304 12 residues pruned to eliminate duplicates Z: 13 11.426 1.929 0.367 0.593 0.833 0.333 O 1.373 13 residues pruned to eliminate duplicates Z: 9 10.916 1.795 0.794 0.779 0.750 0.500 CB 1.249 Z: 9 12.504 1.745 0.822 0.825 0.875 0.625 CB 1.199 20 residues pruned to eliminate duplicates Z: 11 15.188 1.725 0.690 0.833 0.900 0.600 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 14.254 1.727 0.507 0.861 1.000 0.556 CB 1.341 10 residues pruned to eliminate duplicates Z: 13 6.824 1.907 0.075 0.552 0.750 0.333 CB 1.218 13 residues pruned to eliminate duplicates Z: 13 12.231 1.782 0.418 0.709 0.917 0.833 CB 1.260 12 residues pruned to eliminate duplicates Z: 10 15.589 1.721 0.786 0.868 0.889 0.667 CB 1.391 10 residues pruned to eliminate duplicates Z: 11 11.981 1.708 0.613 0.704 0.800 0.500 CB 1.427 11 residues pruned to eliminate duplicates Z: 12 18.051 1.772 0.749 0.836 1.000 1.000 CB 1.314 12 residues pruned to eliminate duplicates Z: 17 6.290 1.598 0.463 0.310 0.812 0.375 CB 1.022 17 residues pruned to eliminate duplicates Z: 14 10.310 1.710 0.327 0.711 0.923 0.462 CB 1.128 Z: 9 12.193 1.842 0.718 0.888 1.000 1.000 CB 0.981 24 residues pruned to eliminate duplicates Z: 9 9.957 1.710 0.700 0.810 0.875 0.625 O 1.057 9 residues pruned to eliminate duplicates Z: 8 8.242 1.820 0.854 0.808 0.857 0.857 CB 0.824 8 residues pruned to eliminate duplicates Z: 8 7.119 1.825 0.794 0.730 0.714 0.714 CB 0.936 8 residues pruned to eliminate duplicates Z: 13 10.726 1.813 0.867 0.668 0.750 0.500 CB 1.044 13 residues pruned to eliminate duplicates Z: 9 4.939 1.767 0.754 0.768 0.875 0.625 CB 0.508 9 residues pruned to eliminate duplicates Z: 12 6.562 1.705 0.323 0.485 0.818 0.364 CB 1.089 12 residues pruned to eliminate duplicates Z: 7 3.217 1.558 0.674 0.540 0.500 0.000 CB 0.969 7 residues pruned to eliminate duplicates Z: 6 3.342 1.800 0.682 0.644 0.400 0.200 CB 1.078 6 residues pruned to eliminate duplicates Z: 10 9.847 1.894 0.582 0.682 0.778 0.333 O 1.191 10 residues pruned to eliminate duplicates Z: 14 16.107 1.842 0.765 0.781 0.923 0.692 CB 1.162 14 residues pruned to eliminate duplicates Z: 17 11.720 1.850 0.428 0.601 0.875 0.688 CB 1.152 17 residues pruned to eliminate duplicates Z: 21 11.708 1.758 0.463 0.492 0.850 0.650 CB 1.207 21 residues pruned to eliminate duplicates Z: 10 13.227 1.966 0.473 0.705 0.889 0.667 O 1.422 10 residues pruned to eliminate duplicates Z: 13 8.911 1.715 0.425 0.495 0.833 0.667 CB 1.270 9 residues pruned to eliminate duplicates Z: 11 15.935 1.843 0.629 0.853 0.900 0.800 CB 1.379 16 residues pruned to eliminate duplicates Z: 14 10.607 1.671 0.629 0.666 0.846 0.615 CB 1.096 14 residues pruned to eliminate duplicates Z: 12 10.138 1.778 0.604 0.523 0.818 0.636 CB 1.280 9 residues pruned to eliminate duplicates Z: 13 12.697 1.667 0.555 0.785 1.000 0.667 CB 1.101 Z: 10 15.477 1.959 0.645 0.790 1.000 0.444 O 1.241 10 residues pruned to eliminate duplicates Z: 21 9.114 1.731 0.358 0.428 0.750 0.300 N 1.246 14 residues pruned to eliminate duplicates Z: 13 8.426 1.617 0.578 0.754 0.833 0.583 O 0.912 17 residues pruned to eliminate duplicates Z: 6 11.123 1.889 0.960 0.814 1.000 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 13 9.342 1.781 0.758 0.529 0.833 0.250 CB 1.004 Z: 14 12.300 1.830 0.419 0.725 0.846 0.615 CB 1.268 35 residues pruned to eliminate duplicates Z: 20 19.511 1.790 0.474 0.840 1.000 0.789 CB 1.266 16 residues pruned to eliminate duplicates Z: 14 17.570 1.766 0.698 0.819 1.000 0.615 CB 1.232 14 residues pruned to eliminate duplicates Z: 12 6.790 1.643 0.620 0.562 0.636 0.455 CB 1.138 12 residues pruned to eliminate duplicates Z: 12 9.936 1.887 0.385 0.580 0.727 0.273 N 1.460 12 residues pruned to eliminate duplicates Z: 22 13.306 1.785 0.578 0.623 0.762 0.238 CB 1.205 29 residues pruned to eliminate duplicates Z: 16 11.166 1.785 0.361 0.567 0.867 0.467 CB 1.283 16 residues pruned to eliminate duplicates Z: 21 12.622 1.834 0.539 0.643 0.750 0.450 CB 1.167 21 residues pruned to eliminate duplicates Z: 16 8.260 1.734 0.321 0.549 0.800 0.600 CB 1.110 16 residues pruned to eliminate duplicates Z: 11 8.036 1.758 0.631 0.756 0.600 0.400 CB 1.177 11 residues pruned to eliminate duplicates Z: 22 12.746 1.642 0.574 0.633 0.762 0.524 CB 1.247 18 residues pruned to eliminate duplicates Z: 20 11.362 1.720 0.284 0.770 0.842 0.368 CB 1.104 28 residues pruned to eliminate duplicates Z: 12 8.429 1.630 0.774 0.409 0.909 0.545 CB 1.064 12 residues pruned to eliminate duplicates Z: 22 11.320 1.728 0.293 0.674 0.905 0.619 CB 1.041 28 residues pruned to eliminate duplicates Z: 19 10.113 1.695 0.418 0.747 0.778 0.611 CB 1.023 18 residues pruned to eliminate duplicates Z: 11 6.654 1.555 0.328 0.734 0.800 0.500 O 1.032 11 residues pruned to eliminate duplicates Z: 14 9.585 1.658 0.585 0.800 0.769 0.462 CB 1.011 14 residues pruned to eliminate duplicates Z: 11 9.147 1.660 0.806 0.585 0.700 0.500 CB 1.270 11 residues pruned to eliminate duplicates Z: 10 5.292 1.750 0.864 0.223 0.556 0.333 CB 1.346 9 residues pruned to eliminate duplicates Z: 15 12.392 1.688 0.573 0.832 0.857 0.429 CB 1.092 15 residues pruned to eliminate duplicates Z: 6 7.704 1.881 0.547 0.471 0.800 0.600 CB 1.524 Z: 6 4.455 1.727 0.610 0.274 0.800 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 9.048 2.147 0.374 0.554 1.000 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 13 7.024 1.844 0.383 0.315 0.667 0.583 CB 1.463 13 residues pruned to eliminate duplicates Z: 9 10.746 2.138 0.476 0.451 1.000 0.750 CB 1.267 9 residues pruned to eliminate duplicates Z: 13 10.975 2.007 0.425 0.424 0.917 0.750 CB 1.307 14 residues pruned to eliminate duplicates Z: 9 4.651 1.791 0.485 0.494 0.625 0.375 CB 0.995 9 residues pruned to eliminate duplicates Z: 18 9.903 1.865 0.312 0.435 0.706 0.471 CB 1.488 18 residues pruned to eliminate duplicates Z: 14 6.905 1.867 0.394 0.284 0.769 0.385 CB 1.220 14 residues pruned to eliminate duplicates Z: 6 2.695 1.963 -0.121 0.371 0.800 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 11 5.435 1.883 -0.001 0.471 0.700 0.400 N 1.344 11 residues pruned to eliminate duplicates Z: 27 13.140 1.927 0.383 0.351 0.846 0.500 CB 1.344 41 residues pruned to eliminate duplicates Z: 13 15.220 1.894 0.722 0.820 0.917 0.917 CB 1.113 11 residues pruned to eliminate duplicates Z: 13 13.873 1.771 0.641 0.885 0.917 0.917 CB 1.086 13 residues pruned to eliminate duplicates Z: 16 9.730 1.957 0.351 0.522 0.667 0.400 CB 1.394 16 residues pruned to eliminate duplicates Z: 17 15.159 1.944 0.476 0.593 0.875 0.500 CB 1.380 17 residues pruned to eliminate duplicates Z: 8 13.792 1.886 0.619 0.744 1.000 0.571 CB 1.372 8 residues pruned to eliminate duplicates Z: 17 19.265 1.957 0.583 0.711 0.875 0.688 CB 1.467 17 residues pruned to eliminate duplicates Z: 12 12.056 1.864 0.496 0.712 0.818 0.727 O 1.315 12 residues pruned to eliminate duplicates Z: 20 16.173 1.909 0.501 0.642 0.842 0.632 CB 1.346 20 residues pruned to eliminate duplicates Z: 8 12.734 1.809 0.679 0.846 0.857 0.286 CB 1.374 8 residues pruned to eliminate duplicates Z: 12 18.386 1.882 0.594 0.901 1.000 0.818 CB 1.319 12 residues pruned to eliminate duplicates Z: 12 12.634 1.848 0.595 0.766 0.727 0.455 CB 1.403 12 residues pruned to eliminate duplicates Z: 7 4.640 1.554 1.037 0.676 0.667 0.333 CB 0.763 7 residues pruned to eliminate duplicates Z: 19 5.874 1.774 0.535 0.127 0.611 0.278 CB 1.328 10 residues pruned to eliminate duplicates Z: 7 4.187 1.507 0.564 0.624 0.833 0.500 O 0.774 7 residues pruned to eliminate duplicates Z: 7 5.410 1.693 0.754 0.351 0.667 0.333 CB 1.311 18 residues pruned to eliminate duplicates Z: 6 4.218 1.600 0.428 0.450 0.800 0.200 N 1.086 6 residues pruned to eliminate duplicates Z: 16 5.668 1.768 0.475 0.315 0.600 0.333 CB 1.148 16 residues pruned to eliminate duplicates Z: 17 8.910 1.837 0.393 0.306 0.812 0.438 CB 1.329 17 residues pruned to eliminate duplicates Z: 17 8.972 1.805 0.331 0.277 0.812 0.438 CB 1.478 17 residues pruned to eliminate duplicates Z: 16 7.615 1.767 0.720 0.312 0.600 0.200 CB 1.329 16 residues pruned to eliminate duplicates Z: 13 6.191 1.748 0.421 0.364 0.667 0.250 CB 1.249 13 residues pruned to eliminate duplicates Z: 12 7.659 1.910 0.094 0.552 0.727 0.364 CB 1.444 12 residues pruned to eliminate duplicates Z: 11 11.708 2.033 0.194 0.577 0.900 0.500 CB 1.573 11 residues pruned to eliminate duplicates Z: 11 11.769 2.018 0.115 0.614 0.900 0.500 CB 1.649 11 residues pruned to eliminate duplicates Z: 11 8.908 1.906 0.236 0.527 0.800 0.400 O 1.455 11 residues pruned to eliminate duplicates Z: 15 6.655 1.733 0.296 0.240 0.786 0.500 CB 1.362 Z: 11 11.655 1.857 0.624 0.818 0.900 0.800 CB 1.030 26 residues pruned to eliminate duplicates Z: 14 5.914 1.739 0.162 0.400 0.692 0.231 CB 1.303 12 residues pruned to eliminate duplicates Z: 14 15.636 1.860 0.656 0.793 0.846 0.538 CB 1.287 14 residues pruned to eliminate duplicates Z: 24 13.869 1.746 0.718 0.525 0.783 0.522 CB 1.202 36 residues pruned to eliminate duplicates Z: 17 21.143 1.771 0.635 0.899 1.000 0.688 CB 1.305 23 residues pruned to eliminate duplicates Z: 15 20.497 1.863 0.937 0.869 0.857 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 7 6.023 1.714 0.771 0.403 0.833 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 13 13.322 1.882 0.628 0.575 0.917 0.500 CB 1.273 13 residues pruned to eliminate duplicates Z: 7 3.768 1.595 0.596 0.331 0.667 0.167 CB 1.091 Z: 21 10.141 1.795 0.529 0.364 0.650 0.250 CB 1.470 26 residues pruned to eliminate duplicates 6 1.197 1.524 0.080 0.246 0.400 0.200 O 1.090 ? Z: 9 4.328 1.458 0.446 0.709 1.000 0.500 CB 0.600 Z: 7 5.243 1.583 0.292 0.843 0.833 0.667 CB 0.935 9 residues pruned to eliminate duplicates Z: 8 6.285 1.650 0.683 0.827 0.857 0.571 CB 0.752 12 residues pruned to eliminate duplicates Z: 9 6.489 1.691 0.472 0.704 0.750 0.250 CB 1.021 9 residues pruned to eliminate duplicates Z: 10 10.613 1.645 0.695 0.669 0.889 0.222 CB 1.221 9 residues pruned to eliminate duplicates Z: 9 6.204 1.688 0.620 0.778 0.750 0.625 CB 0.836 9 residues pruned to eliminate duplicates Z: 7 6.524 1.663 0.810 0.838 1.000 0.833 CB 0.661 7 residues pruned to eliminate duplicates Z: 8 7.255 1.658 0.748 0.527 0.857 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 17 8.746 1.924 0.042 0.393 0.750 0.250 CB 1.629 11 residues pruned to eliminate duplicates 6 1.678 1.631 0.225 0.234 0.400 0.200 N 1.278 ? Z: 7 3.503 1.585 0.397 0.334 0.667 0.333 O 1.161 7 residues pruned to eliminate duplicates Z: 17 8.807 1.962 0.301 0.342 0.750 0.438 CB 1.365 23 residues pruned to eliminate duplicates Z: 6 2.581 1.908 -0.320 0.393 0.800 0.400 CB 1.245 6 residues pruned to eliminate duplicates Z: 14 10.054 2.007 0.173 0.429 0.769 0.231 CB 1.656 14 residues pruned to eliminate duplicates Z: 13 6.520 1.839 0.237 0.311 0.667 0.167 O 1.531 13 residues pruned to eliminate duplicates Z: 16 12.527 1.989 0.323 0.465 0.867 0.267 CB 1.469 19 residues pruned to eliminate duplicates Z: 12 12.838 1.695 0.698 0.728 0.909 0.636 CB 1.205 9 residues pruned to eliminate duplicates Z: 11 10.159 1.773 0.851 0.888 1.000 1.000 CB 0.705 11 residues pruned to eliminate duplicates Z: 20 8.317 1.873 0.492 0.503 0.579 0.316 CB 1.176 20 residues pruned to eliminate duplicates Z: 6 2.985 1.573 0.764 0.707 0.600 0.400 CB 0.664 6 residues pruned to eliminate duplicates Z: 8 5.089 1.741 0.199 0.435 0.857 0.286 CB 1.150 8 residues pruned to eliminate duplicates Z: 11 12.871 1.819 0.509 0.735 0.900 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 7 8.622 1.812 0.667 0.636 0.833 0.667 CB 1.231 8 residues pruned to eliminate duplicates Z: 11 8.762 1.761 0.549 0.773 1.000 0.400 CB 0.798 11 residues pruned to eliminate duplicates Z: 8 10.109 2.073 0.450 0.852 0.714 0.714 O 1.316 15 residues pruned to eliminate duplicates Z: 10 10.920 2.030 0.230 0.863 0.889 0.778 O 1.203 10 residues pruned to eliminate duplicates Z: 18 16.410 1.880 0.401 0.647 0.882 0.588 CB 1.493 10 residues pruned to eliminate duplicates Z: 10 16.801 2.048 0.460 0.895 1.000 1.000 O 1.342 10 residues pruned to eliminate duplicates Z: 9 12.323 1.962 0.349 0.734 0.875 0.500 N 1.525 9 residues pruned to eliminate duplicates Z: 14 13.601 1.969 0.577 0.750 0.769 0.615 CB 1.264 14 residues pruned to eliminate duplicates Z: 8 8.309 2.110 0.164 0.765 0.714 0.714 N 1.416 8 residues pruned to eliminate duplicates Z: 17 14.592 1.937 0.611 0.669 0.750 0.438 CB 1.334 13 residues pruned to eliminate duplicates Z: 13 18.791 2.011 0.397 0.876 0.917 0.667 CB 1.531 18 residues pruned to eliminate duplicates Z: 12 11.761 1.916 0.228 0.807 0.909 0.727 O 1.268 12 residues pruned to eliminate duplicates Z: 13 14.628 2.053 0.434 0.748 0.750 0.333 CB 1.532 13 residues pruned to eliminate duplicates Z: 15 11.450 1.871 0.532 0.585 0.786 0.357 CB 1.252 15 residues pruned to eliminate duplicates Z: 21 8.610 1.886 0.325 0.529 0.650 0.200 CB 1.152 32 residues pruned to eliminate duplicates Z: 22 15.981 1.910 0.471 0.611 0.762 0.524 CB 1.467 13 residues pruned to eliminate duplicates Z: 6 2.444 1.639 0.968 0.220 0.400 0.200 O 1.176 Z: 6 3.039 1.593 0.594 0.184 0.800 0.400 O 0.978 6 residues pruned to eliminate duplicates Z: 7 5.382 1.437 0.636 0.329 1.000 0.667 CB 1.127 Z: 6 8.579 1.640 1.061 0.579 0.800 0.600 N 1.315 5 residues pruned to eliminate duplicates Z: 6 5.735 1.607 0.682 0.406 1.000 0.600 CB 1.048 Z: 10 6.017 1.119 1.272 0.664 1.000 0.778 N 0.678 Z: 7 2.686 1.685 0.232 0.240 0.667 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 27 14.003 1.817 0.573 0.395 0.808 0.423 CB 1.330 63 residues pruned to eliminate duplicates Z: 6 4.961 1.526 0.569 0.543 0.800 0.400 N 1.111 Z: 8 7.216 1.501 0.833 0.582 0.857 0.429 O 1.068 4 residues pruned to eliminate duplicates Z: 13 12.699 2.045 0.471 0.783 0.917 0.667 CB 1.036 10 residues pruned to eliminate duplicates Z: 15 11.599 1.882 0.475 0.724 0.786 0.500 CB 1.161 15 residues pruned to eliminate duplicates Z: 17 9.748 1.833 0.422 0.361 0.875 0.375 CB 1.240 19 residues pruned to eliminate duplicates Z: 17 20.732 1.995 0.654 0.768 0.938 0.625 CB 1.322 17 residues pruned to eliminate duplicates Z: 15 12.473 1.970 0.398 0.592 0.786 0.500 CB 1.411 15 residues pruned to eliminate duplicates Z: 14 10.299 1.928 0.430 0.614 0.692 0.385 CB 1.344 14 residues pruned to eliminate duplicates Z: 19 13.165 1.928 0.473 0.454 0.778 0.500 CB 1.473 23 residues pruned to eliminate duplicates Z: 13 16.675 1.984 0.657 0.707 0.833 0.500 O 1.455 13 residues pruned to eliminate duplicates Z: 17 12.475 1.947 0.500 0.520 0.812 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 23 12.559 1.859 0.434 0.514 0.864 0.591 CB 1.148 16 residues pruned to eliminate duplicates Z: 21 23.651 2.011 0.582 0.861 0.900 0.800 CB 1.357 21 residues pruned to eliminate duplicates Z: 21 18.651 2.019 0.390 0.610 0.900 0.650 CB 1.487 21 residues pruned to eliminate duplicates Z: 24 19.655 2.019 0.486 0.717 0.913 0.696 CB 1.229 24 residues pruned to eliminate duplicates Z: 24 24.632 1.999 0.551 0.735 0.957 0.652 CB 1.401 24 residues pruned to eliminate duplicates Z: 24 15.429 1.919 0.434 0.576 0.870 0.652 CB 1.250 24 residues pruned to eliminate duplicates Z: 26 22.696 2.006 0.661 0.696 0.920 0.600 CB 1.239 26 residues pruned to eliminate duplicates Z: 22 23.991 1.989 0.837 0.761 0.905 0.667 CB 1.256 22 residues pruned to eliminate duplicates Z: 22 28.400 2.087 0.827 0.838 0.952 0.619 CB 1.275 22 residues pruned to eliminate duplicates Z: 27 23.441 2.000 0.682 0.725 0.885 0.615 CB 1.261 27 residues pruned to eliminate duplicates Z: 14 16.735 1.856 0.798 0.681 0.923 0.692 CB 1.276 14 residues pruned to eliminate duplicates Z: 25 21.469 1.899 0.530 0.707 0.917 0.708 CB 1.364 25 residues pruned to eliminate duplicates Z: 7 5.280 1.777 0.543 0.432 0.667 0.500 O 1.265 7 residues pruned to eliminate duplicates Z: 39 25.231 1.923 0.581 0.621 0.895 0.658 CB 1.342 49 residues pruned to eliminate duplicates Z: 9 12.032 1.857 0.289 0.662 1.000 0.750 CB 1.528 9 residues pruned to eliminate duplicates Z: 10 11.161 1.738 0.341 0.853 1.000 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 11.699 1.895 0.344 0.754 1.000 0.667 CB 1.495 8 residues pruned to eliminate duplicates Z: 8 12.089 1.799 0.457 0.754 1.000 0.714 CB 1.391 7 residues pruned to eliminate duplicates Z: 8 10.244 1.761 0.279 0.796 1.000 0.714 CB 1.327 8 residues pruned to eliminate duplicates Z: 13 9.095 1.828 0.120 0.515 0.917 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 16 9.340 1.745 0.274 0.466 0.867 0.400 CB 1.295 14 residues pruned to eliminate duplicates Z: 21 24.470 1.864 0.642 0.888 1.000 0.950 O 1.289 21 residues pruned to eliminate duplicates Z: 16 30.429 2.052 0.956 0.839 0.933 0.867 CB 1.567 16 residues pruned to eliminate duplicates Z: 14 11.146 1.818 0.522 0.562 0.769 0.692 N 1.367 14 residues pruned to eliminate duplicates Z: 18 27.900 1.942 0.971 0.826 0.941 0.647 CB 1.417 18 residues pruned to eliminate duplicates Z: 21 22.279 1.926 0.715 0.768 0.900 0.600 CB 1.321 21 residues pruned to eliminate duplicates Z: 14 21.190 2.035 1.086 0.793 0.692 0.538 CB 1.547 14 residues pruned to eliminate duplicates Z: 14 14.433 1.979 0.560 0.673 0.769 0.385 CB 1.437 14 residues pruned to eliminate duplicates Z: 16 24.774 1.986 0.882 0.785 0.867 0.667 CB 1.537 16 residues pruned to eliminate duplicates Z: 11 14.916 2.040 0.946 0.526 0.700 0.600 N 1.654 11 residues pruned to eliminate duplicates Z: 15 24.292 2.052 0.742 0.801 0.929 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 14 16.456 2.006 0.784 0.575 0.769 0.385 N 1.542 14 residues pruned to eliminate duplicates Z: 18 26.816 1.953 0.937 0.811 0.882 0.647 CB 1.486 18 residues pruned to eliminate duplicates Z: 19 25.315 1.995 0.808 0.836 1.000 0.722 CB 1.238 19 residues pruned to eliminate duplicates Z: 17 20.402 1.993 0.814 0.750 0.812 0.438 CB 1.389 17 residues pruned to eliminate duplicates Z: 21 28.257 1.908 0.972 0.723 0.950 0.650 CB 1.445 21 residues pruned to eliminate duplicates Z: 21 18.068 1.898 0.717 0.565 0.800 0.500 CB 1.454 21 residues pruned to eliminate duplicates Z: 19 24.347 1.976 0.682 0.696 0.944 0.722 CB 1.528 19 residues pruned to eliminate duplicates Z: 23 25.472 1.894 0.973 0.659 0.864 0.455 CB 1.452 23 residues pruned to eliminate duplicates Z: 24 16.932 1.895 0.591 0.610 0.913 0.522 CB 1.155 24 residues pruned to eliminate duplicates Z: 10 5.023 1.707 0.420 0.207 0.667 0.333 N 1.465 Z: 6 3.822 1.386 0.756 0.442 0.800 0.400 N 0.931 6 residues pruned to eliminate duplicates 8 1.790 1.428 0.837 0.071 0.571 0.429 N 0.790 ? Z: 7 3.118 1.605 0.780 0.213 0.500 0.333 O 1.251 4 residues pruned to eliminate duplicates Z: 8 8.179 1.590 0.789 0.820 0.857 0.714 N 0.961 7 residues pruned to eliminate duplicates Z: 14 8.227 1.425 0.718 0.757 0.923 0.692 CB 0.804 9 residues pruned to eliminate duplicates Z: 8 7.578 1.641 0.478 0.762 0.857 0.714 O 1.091 8 residues pruned to eliminate duplicates Z: 8 10.136 1.661 0.729 0.811 0.857 0.571 N 1.187 8 residues pruned to eliminate duplicates Z: 10 11.863 1.616 0.542 0.823 1.000 0.889 O 1.199 10 residues pruned to eliminate duplicates Z: 10 8.360 1.596 0.471 0.612 0.889 0.556 CB 1.201 8 residues pruned to eliminate duplicates 446 residues left after pruning, divided into chains as follows: A: 20 B: 8 C: 22 D: 9 E: 32 F: 11 G: 26 H: 19 I: 20 J: 30 K: 21 L: 23 M: 25 N: 35 O: 19 P: 10 Q: 18 R: 15 S: 49 T: 8 U: 26 CC for partial structure against native data = 31.75 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.654, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.749, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.860, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.870, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.878, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.877, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.878, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.876, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.874, Connect. = 0.735 for dens.mod. cycle 9 TimeTaking 55.97