null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:39:37 on 15 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: ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.ins Phases from ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phi Native data from ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.hkl Listing output to ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.lst Phases output to ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phs Poly-Ala trace output to ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 Allowed origin shift code: 7 32893 Reflections read from file ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.phi 32893 Reflections read from file ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.hkl 32893 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by -0.000280h^2 -0.000280k^2 +0.003090l^2 +0.000000kl +0.000000hl +0.000000hk 1353 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 24 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.736 = 0.300, Contrast = 0.308, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.626, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.766, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.815, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.823, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2478 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 643 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 6.263 1.649 0.483 0.355 0.800 0.300 O 1.184 B: 20 19.656 1.852 0.828 0.616 0.895 0.789 CB 1.334 C: 9 14.691 1.973 0.754 0.547 1.000 0.625 CB 1.435 D: 12 4.893 1.600 0.496 0.329 0.727 0.545 CB 1.022 E: 7 4.116 1.720 0.452 0.232 0.667 0.333 N 1.380 F: 28 11.391 1.761 0.570 0.380 0.778 0.519 CB 1.158 29 residues pruned to eliminate duplicates G: 14 8.038 1.701 0.600 0.421 0.769 0.462 CB 1.157 H: 18 19.073 1.655 0.809 0.874 0.941 0.824 CB 1.194 I: 10 17.250 1.942 0.881 0.599 0.889 0.667 CB 1.612 9 residues pruned to eliminate duplicates J: 10 10.308 1.720 0.357 0.860 0.889 0.778 O 1.217 K: 6 7.587 1.602 0.624 0.865 1.000 1.000 CB 0.956 L: 11 10.486 1.774 0.425 0.788 0.900 0.900 CB 1.132 M: 6 4.274 1.936 0.208 0.488 0.800 0.400 CB 1.033 N: 6 5.006 1.854 1.038 0.373 0.600 0.400 CB 1.131 O: 6 14.629 1.835 0.697 0.816 1.000 1.000 O 1.597 P: 6 9.836 1.790 0.694 0.700 1.000 0.800 CB 1.209 Q: 7 4.185 1.687 0.263 0.426 0.667 0.333 CB 1.300 R: 10 12.906 1.759 0.675 0.674 0.889 0.667 CB 1.399 10 residues pruned to eliminate duplicates S: 11 11.615 1.767 0.566 0.519 0.900 0.500 O 1.447 T: 6 3.492 1.703 0.693 0.452 0.600 0.400 CB 0.948 U: 17 11.962 1.734 0.771 0.550 0.875 0.688 CB 1.060 17 residues pruned to eliminate duplicates V: 14 7.242 1.733 0.537 0.403 0.615 0.538 CB 1.357 8 residues pruned to eliminate duplicates W: 12 9.304 1.652 0.760 0.826 0.909 0.818 CB 0.800 X: 11 11.683 1.814 0.663 0.678 0.800 0.700 CB 1.300 Y: 17 12.421 1.575 1.066 0.895 0.875 0.750 CB 0.782 12 residues pruned to eliminate duplicates Z: 9 4.659 1.670 0.780 0.193 0.625 0.375 CB 1.280 Z: 12 11.834 1.788 0.720 0.428 0.909 0.364 CB 1.375 Z: 10 3.891 1.413 0.922 0.257 0.667 0.444 CB 0.945 Z: 9 4.889 1.741 0.234 0.268 0.875 0.625 CB 1.197 Z: 12 5.099 1.700 0.349 0.286 0.818 0.636 CB 1.042 Z: 8 2.446 1.596 0.139 0.333 0.714 0.286 CB 0.855 Z: 8 8.651 2.061 0.469 0.449 0.714 0.429 CB 1.593 8 residues pruned to eliminate duplicates Z: 12 8.488 1.605 0.641 0.330 0.909 0.364 N 1.289 7 1.418 1.729 0.180 0.303 0.667 0.333 CB 0.530 ? Z: 11 12.310 1.830 0.585 0.620 0.800 0.700 CB 1.498 11 residues pruned to eliminate duplicates Z: 20 12.339 1.721 0.307 0.543 0.895 0.474 CB 1.348 9 residues pruned to eliminate duplicates Z: 10 12.532 1.912 0.707 0.470 0.889 0.667 CB 1.485 10 residues pruned to eliminate duplicates Z: 16 7.014 1.676 0.147 0.424 0.800 0.333 CB 1.274 Z: 12 2.615 1.673 0.230 0.171 0.545 0.182 CB 1.047 8 residues pruned to eliminate duplicates Z: 10 13.565 1.795 0.659 0.810 0.889 0.444 CB 1.304 11 residues pruned to eliminate duplicates Z: 10 2.961 1.537 0.490 0.358 0.778 0.444 CB 0.646 9 residues pruned to eliminate duplicates Z: 9 6.481 1.706 0.183 0.552 0.875 0.875 CB 1.233 12 residues pruned to eliminate duplicates Z: 12 5.914 1.736 0.133 0.286 0.818 0.273 O 1.410 12 residues pruned to eliminate duplicates Z: 8 4.724 1.691 0.908 0.554 0.714 0.571 CB 0.735 Z: 10 10.655 1.893 0.628 0.574 0.778 0.556 CB 1.380 10 residues pruned to eliminate duplicates Z: 9 2.969 1.614 0.448 0.303 0.625 0.375 CB 0.895 Z: 12 9.987 1.652 0.971 0.758 0.909 0.818 CB 0.809 12 residues pruned to eliminate duplicates Z: 9 4.279 1.418 0.484 0.278 1.000 0.125 CB 0.924 Z: 17 5.555 1.499 0.543 0.339 0.625 0.438 O 1.145 Z: 12 5.005 1.610 0.220 0.298 0.818 0.273 O 1.177 Z: 7 12.487 1.838 0.475 0.819 1.000 1.000 CB 1.426 Z: 11 11.280 1.694 0.488 0.563 0.900 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 9 6.812 1.691 0.520 0.396 0.750 0.500 N 1.394 9 residues pruned to eliminate duplicates Z: 6 9.153 1.412 1.083 0.757 1.000 0.800 N 1.107 6 residues pruned to eliminate duplicates Z: 17 15.808 1.647 0.753 0.859 1.000 0.812 CB 1.008 16 residues pruned to eliminate duplicates Z: 13 5.097 1.614 0.826 0.122 0.583 0.333 CB 1.376 Z: 9 8.436 1.724 0.694 0.558 0.750 0.250 O 1.287 Z: 8 3.253 1.486 0.388 0.548 0.571 0.286 N 0.996 Z: 20 15.049 1.790 0.684 0.609 0.842 0.684 CB 1.226 20 residues pruned to eliminate duplicates Z: 10 3.888 1.773 0.413 0.413 0.556 0.333 CB 1.020 9 residues pruned to eliminate duplicates Z: 17 16.081 1.741 0.780 0.901 1.000 0.750 CB 0.926 Z: 14 10.324 1.692 0.703 0.518 0.769 0.462 CB 1.269 14 residues pruned to eliminate duplicates Z: 8 4.365 1.636 0.032 0.401 0.857 0.714 O 1.265 8 residues pruned to eliminate duplicates Z: 11 13.417 1.824 0.770 0.642 0.800 0.700 CB 1.439 Z: 17 16.210 1.751 0.804 0.543 0.812 0.562 O 1.513 10 residues pruned to eliminate duplicates Z: 12 6.086 1.657 0.298 0.387 1.000 0.364 CB 0.962 13 residues pruned to eliminate duplicates Z: 15 13.706 1.604 0.670 0.852 0.857 0.500 O 1.180 15 residues pruned to eliminate duplicates Z: 9 4.210 1.674 0.609 0.509 0.750 0.500 CB 0.730 Z: 9 3.364 1.570 0.153 0.263 0.875 0.375 CB 0.984 9 residues pruned to eliminate duplicates Z: 6 4.226 1.713 0.136 0.654 0.800 0.600 CB 1.052 Z: 11 6.238 1.612 0.609 0.477 0.800 0.600 CB 0.973 8 residues pruned to eliminate duplicates Z: 24 9.454 1.599 0.534 0.343 0.870 0.522 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 5.291 1.623 0.193 0.611 0.800 0.800 O 1.374 Z: 9 6.846 1.570 0.480 0.673 0.875 0.500 CB 1.015 Z: 6 2.693 1.711 0.255 0.251 0.600 0.200 CB 1.244 Z: 7 2.137 1.869 0.303 0.411 0.500 0.333 CB 0.787 Z: 7 4.199 1.396 0.419 0.571 0.667 0.667 CB 1.212 Z: 6 5.427 1.670 -0.027 0.724 1.000 0.800 CB 1.220 Z: 6 5.078 1.660 1.113 0.819 0.800 0.800 CB 0.613 Z: 7 4.882 1.697 0.498 0.417 0.667 0.667 CB 1.283 Z: 12 3.971 1.618 0.191 0.356 0.909 0.545 CB 0.798 Z: 10 6.519 1.738 0.403 0.483 0.889 0.667 CB 1.020 9 residues pruned to eliminate duplicates Z: 11 3.655 1.491 0.364 0.346 0.700 0.300 CB 0.960 Z: 17 13.568 1.737 0.694 0.520 0.812 0.562 CB 1.391 18 residues pruned to eliminate duplicates Z: 7 4.258 1.763 0.007 0.513 0.667 0.667 CB 1.450 Z: 14 8.663 1.787 0.621 0.503 0.923 0.615 CB 0.896 Z: 10 13.300 1.652 0.525 0.805 1.000 0.556 O 1.349 10 residues pruned to eliminate duplicates Z: 9 4.849 1.655 0.761 0.539 0.875 0.625 CB 0.647 12 residues pruned to eliminate duplicates Z: 11 7.060 1.797 0.652 0.414 0.700 0.200 CB 1.176 11 residues pruned to eliminate duplicates 7 1.511 1.585 0.300 0.083 0.667 0.333 CB 0.769 ? Z: 11 3.801 1.471 0.693 0.308 0.500 0.100 O 1.194 11 residues pruned to eliminate duplicates Z: 6 3.872 1.738 0.452 0.306 0.600 0.400 CB 1.418 Z: 8 2.615 1.527 0.456 0.231 0.714 0.429 CB 0.851 Z: 23 10.349 1.695 0.286 0.449 0.864 0.500 CB 1.235 23 residues pruned to eliminate duplicates Z: 8 2.506 1.892 0.713 0.235 0.286 0.286 CB 1.392 Z: 6 4.457 1.837 0.220 0.637 1.000 0.800 CB 0.783 6 residues pruned to eliminate duplicates Z: 15 7.794 1.465 0.580 0.312 1.000 0.643 O 1.109 14 residues pruned to eliminate duplicates Z: 6 3.639 1.775 0.120 0.624 1.000 0.800 CB 0.728 6 residues pruned to eliminate duplicates Z: 14 5.970 1.570 0.249 0.498 0.846 0.538 CB 1.001 14 residues pruned to eliminate duplicates Z: 12 6.030 1.750 0.411 0.316 0.636 0.545 CB 1.419 8 residues pruned to eliminate duplicates Z: 12 4.926 1.761 0.434 0.144 0.727 0.364 CB 1.255 Z: 23 9.206 1.641 0.570 0.371 0.727 0.591 CB 1.203 11 residues pruned to eliminate duplicates Z: 6 9.618 1.740 0.551 0.678 1.000 0.800 O 1.353 6 residues pruned to eliminate duplicates Z: 10 12.848 1.803 0.496 0.900 1.000 0.889 CB 1.134 10 residues pruned to eliminate duplicates Z: 13 9.331 1.736 0.690 0.610 0.917 0.833 CB 0.902 11 residues pruned to eliminate duplicates Z: 17 14.035 1.721 0.720 0.899 0.938 0.750 CB 0.903 17 residues pruned to eliminate duplicates Z: 7 14.301 1.804 0.963 0.799 1.000 0.833 CB 1.269 6 residues pruned to eliminate duplicates Z: 7 3.097 1.570 0.459 0.623 0.833 0.833 CB 0.590 Z: 9 3.647 1.590 0.436 0.307 0.875 0.500 CB 0.800 Z: 7 2.460 1.384 0.239 0.275 0.667 0.500 C 1.134 Z: 11 4.352 1.642 0.089 0.502 0.900 0.700 CB 0.854 Z: 6 8.089 1.324 1.029 0.733 1.000 0.800 N 1.092 Z: 10 5.732 1.868 0.587 0.223 0.778 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 17 15.357 1.699 1.024 0.852 0.812 0.812 CB 1.016 10 residues pruned to eliminate duplicates Z: 6 5.069 1.663 0.280 0.448 0.800 0.800 O 1.404 8 residues pruned to eliminate duplicates 6 1.215 1.751 0.744 0.833 0.800 0.800 CB 0.167 ? Z: 17 10.392 1.683 0.419 0.849 0.938 0.812 CB 0.861 17 residues pruned to eliminate duplicates Z: 10 4.393 1.601 0.434 0.269 0.667 0.444 N 1.243 Z: 8 2.865 1.512 0.434 0.314 0.571 0.429 N 1.074 Z: 10 8.304 1.696 0.798 0.741 0.889 0.556 CB 0.823 10 residues pruned to eliminate duplicates Z: 13 7.261 1.809 0.126 0.472 0.833 0.417 CB 1.271 13 residues pruned to eliminate duplicates Z: 15 8.676 1.794 0.410 0.527 0.929 0.714 CB 0.962 14 residues pruned to eliminate duplicates Z: 9 7.214 1.779 0.452 0.387 0.875 0.500 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 4.635 1.862 0.408 0.230 0.714 0.429 CB 1.282 8 residues pruned to eliminate duplicates Z: 7 2.207 1.423 0.706 0.397 0.500 0.500 CB 0.827 Z: 6 3.723 1.720 0.170 0.599 0.800 0.600 CB 0.941 7 residues pruned to eliminate duplicates Z: 6 8.173 1.735 0.783 0.589 0.800 0.800 O 1.356 6 residues pruned to eliminate duplicates Z: 9 7.734 1.632 0.639 0.831 1.000 0.875 CB 0.768 6 residues pruned to eliminate duplicates Z: 6 2.004 1.601 0.515 0.537 0.800 0.600 CB 0.445 Z: 9 5.741 1.598 0.624 0.453 0.625 0.250 N 1.314 9 residues pruned to eliminate duplicates Z: 9 5.848 1.733 0.332 0.499 0.750 0.500 CB 1.196 9 residues pruned to eliminate duplicates 7 1.963 1.419 0.292 0.254 0.667 0.333 CB 0.870 ? Z: 8 3.553 1.690 0.503 0.307 0.571 0.429 CB 1.147 Z: 9 4.270 1.449 0.613 0.658 0.750 0.500 CB 0.744 Z: 9 7.461 1.721 0.386 0.602 0.750 0.750 N 1.338 21 residues pruned to eliminate duplicates Z: 13 12.174 1.670 0.866 0.562 0.917 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 3.046 1.581 0.323 0.336 0.571 0.429 N 1.152 8 residues pruned to eliminate duplicates Z: 11 10.850 1.787 0.545 0.850 0.900 0.800 CB 1.023 10 residues pruned to eliminate duplicates 7 1.227 1.456 0.066 0.305 0.833 0.500 CB 0.481 ? Z: 8 4.998 1.663 0.345 0.527 0.714 0.571 CB 1.151 Z: 8 5.562 1.649 0.235 0.456 0.857 0.429 CB 1.260 Z: 7 5.856 1.522 0.469 0.532 0.833 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 7 4.458 1.570 0.400 0.273 0.833 0.333 CB 1.286 Z: 10 7.282 1.699 0.960 0.661 0.778 0.333 CB 0.807 10 residues pruned to eliminate duplicates 9 1.501 1.695 -0.084 0.191 0.500 0.375 CB 0.990 ? Z: 7 2.152 1.600 0.413 0.460 0.667 0.667 CB 0.607 Z: 9 2.897 1.530 0.058 0.478 0.625 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 4.205 1.582 0.180 0.464 0.833 0.833 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 6.482 1.540 0.374 0.649 1.000 0.571 CB 1.007 6 1.283 1.817 0.012 0.100 0.600 0.200 CB 0.867 ? Z: 6 2.732 1.640 -0.129 0.298 0.800 0.400 CB 1.340 Z: 6 5.743 1.515 0.515 0.448 1.000 0.400 N 1.181 6 residues pruned to eliminate duplicates Z: 7 2.639 1.474 0.400 0.305 0.667 0.500 CB 0.972 Z: 7 3.325 1.579 0.264 0.335 0.833 0.167 N 0.978 Z: 12 4.984 1.651 0.251 0.251 0.818 0.364 CB 1.185 Z: 7 7.752 1.726 0.421 0.597 0.833 0.667 O 1.411 7 residues pruned to eliminate duplicates Z: 17 12.691 1.574 0.882 0.831 0.938 0.562 CB 0.858 7 residues pruned to eliminate duplicates Z: 7 6.770 1.572 0.531 0.636 0.833 0.667 N 1.213 7 residues pruned to eliminate duplicates Z: 7 5.423 1.553 0.448 0.581 0.833 0.667 CB 1.094 Z: 8 3.389 1.646 0.494 0.464 0.714 0.571 CB 0.757 Z: 7 2.409 1.598 0.126 0.388 0.667 0.333 CB 0.923 Z: 7 5.045 1.599 0.511 0.443 0.833 0.500 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 2.513 1.488 0.465 0.244 0.800 0.400 N 0.866 Z: 8 4.421 1.532 0.301 0.831 0.857 0.714 CB 0.735 8 residues pruned to eliminate duplicates Z: 8 7.673 1.706 0.763 0.463 0.714 0.571 CB 1.402 Z: 6 8.015 1.866 0.652 0.715 1.000 0.600 CB 0.957 Z: 19 15.145 1.710 0.825 0.865 0.889 0.722 CB 0.943 18 residues pruned to eliminate duplicates Z: 24 12.777 1.753 0.751 0.410 0.783 0.565 CB 1.219 24 residues pruned to eliminate duplicates Z: 8 2.344 1.593 0.114 0.311 0.571 0.429 CB 1.077 Z: 14 5.373 1.605 0.220 0.297 0.769 0.538 CB 1.242 Z: 9 6.336 1.583 0.645 0.579 0.625 0.625 CB 1.276 9 residues pruned to eliminate duplicates Z: 15 6.765 1.522 0.511 0.351 0.714 0.429 CB 1.294 Z: 6 5.806 1.765 0.433 0.603 0.800 0.800 CB 1.164 5 residues pruned to eliminate duplicates Z: 11 3.639 1.682 0.320 0.315 0.700 0.400 CB 0.909 8 residues pruned to eliminate duplicates Z: 15 11.286 1.741 0.503 0.479 0.857 0.643 CB 1.374 12 residues pruned to eliminate duplicates Z: 8 4.570 1.655 0.459 0.562 0.857 0.571 CB 0.786 Z: 6 2.720 1.494 0.001 0.448 0.800 0.800 O 1.073 Z: 9 5.139 1.619 0.633 0.647 1.000 0.750 CB 0.599 Z: 6 4.548 1.332 0.388 0.631 1.000 0.600 CB 0.972 Z: 6 2.632 1.555 0.036 0.288 0.800 0.400 CB 1.159 Z: 6 2.381 1.506 0.822 0.328 0.800 0.400 CB 0.586 Z: 11 4.243 1.572 0.328 0.338 0.900 0.500 CB 0.852 11 residues pruned to eliminate duplicates Z: 10 2.501 1.559 0.480 0.228 0.556 0.333 CB 0.893 Z: 15 6.684 1.549 0.678 0.372 0.786 0.500 CB 1.003 18 residues pruned to eliminate duplicates Z: 10 3.518 1.519 0.347 0.457 0.667 0.556 CB 0.899 Z: 10 4.029 1.421 0.636 0.307 0.667 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 4.161 1.740 0.179 0.576 0.750 0.625 CB 0.888 Z: 6 4.158 1.461 0.592 0.601 0.800 0.600 O 0.907 Z: 6 2.961 1.566 -0.092 0.550 0.800 0.600 CB 1.109 3 residues pruned to eliminate duplicates Z: 17 3.761 1.549 0.253 0.207 0.688 0.188 CB 0.997 Z: 7 9.358 1.698 0.442 0.697 1.000 0.833 O 1.303 14 residues pruned to eliminate duplicates Z: 6 3.286 1.382 0.370 0.467 0.800 0.600 CB 1.004 Z: 15 12.750 1.586 0.890 0.809 0.857 0.286 CB 1.014 21 residues pruned to eliminate duplicates Z: 9 5.735 1.658 0.257 0.449 0.750 0.750 CB 1.367 Z: 8 2.684 1.417 0.517 0.178 0.571 0.286 CB 1.218 Z: 8 5.348 1.679 0.286 0.415 0.714 0.714 N 1.432 Z: 10 4.790 1.683 0.352 0.438 0.778 0.556 CB 0.961 9 residues pruned to eliminate duplicates Z: 10 6.825 1.546 0.753 0.543 0.889 0.556 CB 0.906 6 residues pruned to eliminate duplicates Z: 9 8.035 1.713 0.591 0.518 0.750 0.500 CB 1.366 10 residues pruned to eliminate duplicates Z: 6 2.363 1.482 0.480 0.431 0.600 0.600 N 0.863 6 1.381 1.412 0.001 0.442 0.800 0.400 CB 0.580 ? Z: 6 4.137 1.806 0.784 0.258 0.600 0.400 N 1.262 Z: 6 4.426 1.435 0.378 0.409 1.000 0.600 N 1.101 Z: 21 11.553 1.668 0.630 0.458 0.750 0.500 CB 1.322 34 residues pruned to eliminate duplicates Z: 14 10.356 1.784 0.228 0.626 0.923 0.692 CB 1.262 14 residues pruned to eliminate duplicates Z: 8 5.376 1.566 0.657 0.412 0.857 0.714 CB 1.002 5 residues pruned to eliminate duplicates 6 1.309 1.447 0.034 0.313 0.600 0.200 CB 0.802 ? Z: 9 5.849 1.704 0.178 0.692 1.000 0.750 CB 0.864 10 residues pruned to eliminate duplicates Z: 6 6.561 1.497 0.866 0.650 0.800 0.600 O 1.142 Z: 6 5.684 1.657 0.699 0.401 0.800 0.600 N 1.254 7 residues pruned to eliminate duplicates Z: 6 5.465 1.430 0.261 0.603 1.000 0.400 O 1.228 Z: 7 6.112 1.715 0.281 0.539 0.833 0.333 CB 1.312 8 residues pruned to eliminate duplicates Z: 7 2.536 1.628 -0.037 0.643 0.833 0.500 CB 0.694 Z: 6 4.351 1.436 0.383 0.421 0.800 0.400 C 1.330 Z: 14 9.275 1.724 0.645 0.659 0.923 0.846 CB 0.848 13 residues pruned to eliminate duplicates Z: 10 4.252 1.472 0.479 0.319 0.667 0.444 CB 1.193 Z: 7 4.891 1.083 0.543 0.774 1.000 0.667 N 0.938 Z: 13 8.924 1.484 0.672 0.571 0.917 0.500 CB 1.057 6 1.010 1.211 0.490 0.294 0.600 0.600 CB 0.526 ? Z: 9 9.100 1.471 1.093 0.467 1.000 0.625 N 1.080 Z: 7 2.259 1.579 0.256 0.470 0.667 0.667 CB 0.719 Z: 10 7.472 1.653 0.369 0.380 1.000 0.556 CB 1.250 6 residues pruned to eliminate duplicates Z: 8 3.203 1.443 0.308 0.293 0.714 0.429 N 1.132 Z: 8 4.171 1.338 0.386 0.433 0.857 0.714 N 1.063 8 residues pruned to eliminate duplicates Z: 9 4.910 1.683 0.201 0.538 0.875 0.500 CB 0.946 Z: 6 3.355 1.520 0.141 0.436 0.800 0.600 N 1.155 6 residues pruned to eliminate duplicates Z: 6 2.595 1.328 0.433 0.436 0.800 0.400 N 0.814 6 residues pruned to eliminate duplicates Z: 10 5.738 1.446 0.528 0.509 0.889 0.667 CB 0.966 Z: 6 3.052 1.250 0.023 0.721 1.000 0.600 CB 0.875 Z: 16 3.977 1.550 0.588 0.363 0.667 0.400 CB 0.726 Z: 6 4.117 1.053 0.671 0.656 1.000 0.600 CA 0.905 Z: 13 7.449 1.690 0.557 0.558 0.917 0.417 CB 0.843 11 residues pruned to eliminate duplicates Z: 13 4.002 1.507 0.256 0.378 0.667 0.333 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 2.544 1.287 0.423 0.418 0.800 0.400 O 0.846 Z: 10 7.992 1.540 0.547 0.595 0.889 0.778 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 2.247 1.576 0.085 0.204 0.571 0.286 CB 1.235 Z: 6 2.453 1.497 0.672 0.295 0.800 0.600 CB 0.689 Z: 10 4.201 1.553 0.342 0.524 0.667 0.444 CB 0.984 Z: 14 4.831 1.514 0.470 0.425 0.846 0.615 CB 0.769 14 residues pruned to eliminate duplicates Z: 7 5.384 1.382 0.256 0.839 1.000 0.833 CB 0.947 7 0.875 1.513 0.896 0.083 0.333 0.333 CB 0.640 ? Z: 7 3.304 1.592 0.589 0.496 0.833 0.500 CB 0.643 4 residues pruned to eliminate duplicates 6 1.843 1.352 0.210 0.426 0.600 0.200 CB 0.907 ? Z: 10 8.024 1.607 0.361 0.446 0.889 0.556 O 1.454 Z: 20 5.955 1.399 0.366 0.349 0.789 0.579 CB 1.067 10 residues pruned to eliminate duplicates Z: 11 4.767 1.588 0.200 0.391 0.800 0.500 N 1.109 8 residues pruned to eliminate duplicates Z: 6 2.563 1.443 0.519 0.291 0.600 0.600 N 1.102 Z: 21 11.051 1.529 0.586 0.459 0.850 0.500 CB 1.250 Z: 7 4.223 1.418 1.291 0.681 0.667 0.500 CB 0.674 Z: 6 4.262 1.427 0.520 0.390 0.800 0.600 O 1.234 Z: 7 6.407 1.619 0.603 0.390 0.833 0.667 CB 1.358 Z: 7 4.159 1.360 0.371 0.497 0.833 0.667 N 1.095 479 residues left after pruning, divided into chains as follows: A: 26 B: 18 C: 17 D: 6 E: 14 F: 7 G: 17 H: 6 I: 12 J: 8 K: 6 L: 24 M: 8 N: 7 O: 19 P: 6 Q: 18 R: 7 S: 20 T: 10 U: 20 V: 20 W: 12 X: 24 Y: 6 Z: 15 Z: 8 Z: 7 Z: 13 Z: 8 Z: 6 Z: 16 Z: 6 Z: 11 Z: 7 Z: 7 Z: 13 Z: 6 Z: 7 Z: 11 CC for partial structure against native data = 30.50 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.836, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.859, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.878, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.884, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.890, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.892, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.894, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.894, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2460 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 582 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.746 1.872 0.273 0.484 0.750 0.625 N 1.356 B: 17 19.664 2.010 0.573 0.889 0.938 0.875 CB 1.194 C: 10 7.456 1.843 0.339 0.515 1.000 0.556 CB 0.992 D: 14 12.484 1.883 0.537 0.526 1.000 0.615 CB 1.166 E: 10 5.759 1.732 0.813 0.147 0.667 0.222 N 1.417 F: 17 27.196 2.086 0.935 0.897 1.000 0.938 CB 1.206 17 residues pruned to eliminate duplicates G: 18 11.479 1.957 0.412 0.430 0.706 0.294 CB 1.535 H: 9 9.612 2.076 0.552 0.357 0.875 0.500 CB 1.406 I: 11 12.842 1.990 0.333 0.547 0.900 0.600 CB 1.625 11 residues pruned to eliminate duplicates J: 10 6.128 1.961 0.422 0.524 0.778 0.778 CB 0.920 K: 8 5.263 1.714 0.381 0.453 0.857 0.286 N 1.029 L: 13 11.412 1.889 0.527 0.486 0.917 0.500 CB 1.263 M: 19 13.492 1.885 0.410 0.568 0.944 0.722 CB 1.186 3 residues pruned to eliminate duplicates N: 14 14.111 1.800 0.692 0.861 0.846 0.615 CB 1.116 O: 12 14.163 1.975 0.702 0.585 0.909 0.455 CB 1.287 P: 14 5.860 1.840 0.250 0.386 0.615 0.615 CB 1.297 Q: 8 7.205 1.929 0.293 0.352 0.857 0.714 CB 1.495 8 residues pruned to eliminate duplicates R: 14 19.189 1.978 0.611 0.866 1.000 0.923 CB 1.223 S: 7 10.413 2.005 0.789 0.601 0.667 0.667 CB 1.614 9 residues pruned to eliminate duplicates T: 14 11.648 1.899 0.506 0.503 0.846 0.308 CB 1.330 12 residues pruned to eliminate duplicates U: 25 13.713 1.874 0.428 0.400 0.833 0.542 CB 1.394 10 residues pruned to eliminate duplicates V: 9 19.525 2.233 0.628 0.719 0.875 0.625 CB 1.781 9 residues pruned to eliminate duplicates W: 9 8.734 2.036 0.740 0.356 0.625 0.500 CB 1.629 X: 9 5.830 1.818 0.165 0.508 0.750 0.500 N 1.287 Y: 18 28.986 2.076 0.923 0.900 1.000 0.765 CB 1.257 17 residues pruned to eliminate duplicates Z: 10 10.980 2.020 0.776 0.640 0.778 0.667 CB 1.150 10 residues pruned to eliminate duplicates Z: 13 7.293 1.647 0.538 0.429 0.750 0.500 N 1.192 8 residues pruned to eliminate duplicates Z: 15 23.217 1.961 0.884 0.912 0.929 0.786 CB 1.281 14 residues pruned to eliminate duplicates Z: 9 4.353 1.836 0.577 0.374 0.625 0.500 CB 0.973 Z: 12 18.504 1.852 0.632 0.779 1.000 0.727 CB 1.442 Z: 17 9.499 1.874 0.620 0.451 0.812 0.625 CB 1.012 Z: 15 20.276 2.035 0.860 0.623 0.857 0.643 CB 1.487 15 residues pruned to eliminate duplicates Z: 16 10.597 1.842 0.418 0.456 0.867 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 17 8.690 1.723 0.632 0.432 0.688 0.562 CB 1.205 Z: 7 8.792 1.590 0.343 0.880 1.000 0.667 O 1.218 6 residues pruned to eliminate duplicates Z: 32 19.355 1.902 0.617 0.511 0.903 0.613 CB 1.238 16 residues pruned to eliminate duplicates Z: 17 21.907 1.878 0.699 0.911 0.938 0.812 CB 1.298 15 residues pruned to eliminate duplicates Z: 13 6.567 1.670 0.514 0.422 0.833 0.583 CB 0.975 Z: 20 16.719 1.932 0.636 0.907 0.947 0.895 CB 0.911 Z: 14 11.263 1.859 0.269 0.461 0.846 0.692 CB 1.629 10 residues pruned to eliminate duplicates Z: 10 6.649 1.723 0.573 0.232 0.778 0.333 CB 1.436 10 residues pruned to eliminate duplicates Z: 16 26.573 1.922 0.893 0.873 0.933 0.667 CB 1.471 17 residues pruned to eliminate duplicates Z: 17 16.527 1.824 0.871 0.892 0.875 0.375 CB 0.994 13 residues pruned to eliminate duplicates Z: 10 5.077 1.838 0.439 0.425 0.667 0.556 CB 1.038 Z: 17 16.499 1.877 0.557 0.902 1.000 0.812 CB 1.007 Z: 17 25.640 2.035 1.170 0.911 0.938 0.625 CB 1.097 17 residues pruned to eliminate duplicates Z: 20 9.582 1.794 0.584 0.358 0.737 0.526 CB 1.224 20 residues pruned to eliminate duplicates Z: 24 18.843 1.797 0.643 0.560 0.913 0.696 CB 1.376 Z: 14 16.939 1.929 0.467 0.717 1.000 0.846 CB 1.364 14 residues pruned to eliminate duplicates Z: 17 10.843 1.831 0.648 0.430 0.812 0.562 CB 1.189 12 residues pruned to eliminate duplicates Z: 6 4.788 1.669 0.390 0.441 0.800 0.400 N 1.225 Z: 7 12.109 1.677 0.604 0.728 1.000 1.000 O 1.496 8 residues pruned to eliminate duplicates Z: 13 6.723 1.934 0.063 0.418 0.750 0.583 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 4.743 1.855 0.299 0.440 0.857 0.429 CB 0.923 8 residues pruned to eliminate duplicates Z: 9 10.056 1.781 0.628 0.769 1.000 0.750 CB 0.966 Z: 7 4.037 1.793 0.375 0.470 0.667 0.500 CB 1.034 Z: 13 14.000 1.898 0.881 0.853 0.833 0.500 CB 1.004 12 residues pruned to eliminate duplicates Z: 10 9.074 1.956 0.648 0.497 0.889 0.778 CB 1.058 Z: 14 18.023 1.866 0.649 0.763 0.923 0.923 CB 1.394 12 residues pruned to eliminate duplicates Z: 8 9.036 1.771 0.321 0.678 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 7 15.544 1.972 0.583 0.865 1.000 1.000 CB 1.489 7 residues pruned to eliminate duplicates Z: 16 8.183 1.797 0.346 0.338 0.800 0.467 CB 1.302 15 residues pruned to eliminate duplicates Z: 12 9.255 1.692 0.644 0.486 0.909 0.636 CB 1.120 Z: 16 6.179 1.729 0.298 0.362 0.667 0.467 CB 1.237 Z: 8 12.122 1.946 0.504 0.768 1.000 0.857 CB 1.235 8 residues pruned to eliminate duplicates Z: 12 5.583 1.600 0.484 0.694 0.909 0.364 CB 0.654 12 residues pruned to eliminate duplicates Z: 8 7.137 1.646 0.977 0.587 0.714 0.714 CB 1.068 Z: 18 24.111 1.966 1.091 0.886 0.941 0.882 CB 1.091 18 residues pruned to eliminate duplicates Z: 8 4.876 1.949 -0.046 0.472 0.714 0.571 CB 1.427 8 residues pruned to eliminate duplicates Z: 10 6.362 1.737 0.562 0.513 0.667 0.333 CB 1.158 Z: 12 7.597 1.947 0.288 0.467 0.909 0.545 CB 1.039 12 residues pruned to eliminate duplicates Z: 10 13.484 2.085 0.582 0.521 0.778 0.556 CB 1.715 12 residues pruned to eliminate duplicates Z: 8 2.351 1.543 0.299 0.150 0.571 0.286 N 1.194 3 residues pruned to eliminate duplicates Z: 13 10.199 1.820 0.666 0.525 0.667 0.500 N 1.421 12 residues pruned to eliminate duplicates Z: 7 2.789 1.571 0.505 0.277 0.500 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 19 28.488 1.988 0.594 0.919 1.000 0.944 CB 1.493 18 residues pruned to eliminate duplicates Z: 8 8.276 1.710 0.354 0.645 0.857 0.571 O 1.377 Z: 18 19.343 1.777 0.899 0.894 1.000 0.647 CB 0.997 17 residues pruned to eliminate duplicates Z: 7 6.903 1.780 0.524 0.487 0.833 0.667 CB 1.263 9 residues pruned to eliminate duplicates Z: 8 4.424 1.729 0.377 0.416 0.714 0.429 CB 1.074 Z: 14 13.838 1.759 0.585 0.743 0.846 0.769 O 1.309 14 residues pruned to eliminate duplicates Z: 8 9.761 1.783 0.873 0.720 0.857 0.714 CB 1.056 Z: 19 13.695 1.855 0.412 0.918 1.000 0.889 CB 0.870 Z: 9 12.079 1.795 0.650 0.586 1.000 0.625 CB 1.328 7 residues pruned to eliminate duplicates Z: 12 8.263 1.926 0.113 0.499 0.818 0.364 CB 1.422 11 residues pruned to eliminate duplicates Z: 17 10.636 1.925 0.362 0.477 0.875 0.562 CB 1.186 17 residues pruned to eliminate duplicates Z: 32 13.971 1.872 0.458 0.496 0.710 0.516 CB 1.301 42 residues pruned to eliminate duplicates Z: 6 4.059 1.608 0.171 0.408 0.800 0.600 O 1.327 Z: 15 13.874 1.913 0.516 0.524 0.929 0.643 CB 1.344 14 residues pruned to eliminate duplicates Z: 15 16.692 1.845 0.483 0.698 0.929 0.857 CB 1.465 15 residues pruned to eliminate duplicates Z: 16 19.688 1.866 0.633 0.902 1.000 0.733 CB 1.190 15 residues pruned to eliminate duplicates Z: 16 17.777 1.774 0.639 0.794 0.933 0.600 CB 1.307 16 residues pruned to eliminate duplicates Z: 10 6.327 1.702 0.156 0.473 0.889 0.333 CB 1.240 8 residues pruned to eliminate duplicates Z: 10 4.904 1.613 0.620 0.211 0.778 0.222 N 1.131 Z: 10 16.545 1.901 1.196 0.906 1.000 0.778 CB 0.940 10 residues pruned to eliminate duplicates Z: 11 17.152 1.896 1.243 0.921 1.000 0.600 CB 0.897 11 residues pruned to eliminate duplicates Z: 16 17.651 1.884 0.960 0.912 1.000 0.867 CB 0.874 16 residues pruned to eliminate duplicates Z: 9 8.519 1.791 0.691 0.547 0.875 0.500 CB 1.086 Z: 7 9.871 2.012 0.346 0.899 1.000 0.833 CB 1.064 7 residues pruned to eliminate duplicates Z: 15 9.261 1.744 0.374 0.460 0.857 0.500 CB 1.256 14 residues pruned to eliminate duplicates Z: 10 6.323 1.841 0.691 0.274 0.778 0.444 CB 1.125 Z: 7 6.845 1.845 0.305 0.570 0.833 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 19 23.820 1.913 0.673 0.903 0.944 0.778 CB 1.324 19 residues pruned to eliminate duplicates Z: 6 3.046 1.607 0.258 0.293 0.800 0.400 O 1.062 Z: 8 11.690 1.877 0.453 0.631 1.000 0.714 CB 1.432 8 residues pruned to eliminate duplicates Z: 10 8.257 1.946 0.084 0.492 0.889 0.556 CB 1.481 13 residues pruned to eliminate duplicates Z: 11 6.661 1.774 0.487 0.407 0.800 0.500 CB 1.100 Z: 9 10.190 1.838 0.494 0.614 1.000 0.750 CB 1.178 9 residues pruned to eliminate duplicates Z: 15 9.883 1.680 0.541 0.618 0.857 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 17 28.922 2.046 0.697 0.900 1.000 0.750 CB 1.487 18 residues pruned to eliminate duplicates Z: 7 3.243 1.561 0.443 0.245 0.667 0.500 CB 1.184 Z: 16 20.923 1.930 0.578 0.860 0.933 0.800 CB 1.397 16 residues pruned to eliminate duplicates Z: 6 6.380 1.849 0.205 0.806 1.000 0.800 CB 0.981 6 0.795 1.267 0.331 0.468 0.600 0.600 CB 0.363 ? Z: 9 4.909 1.817 0.739 0.201 0.625 0.250 CB 1.253 Z: 12 13.263 2.014 0.727 0.524 0.909 0.545 CB 1.235 18 residues pruned to eliminate duplicates Z: 9 4.681 1.536 0.499 0.450 0.625 0.375 CB 1.211 Z: 8 2.569 1.548 0.353 0.109 0.714 0.143 N 1.065 Z: 17 7.788 1.818 0.429 0.401 0.750 0.562 CB 1.109 17 residues pruned to eliminate duplicates Z: 6 5.351 1.413 0.576 0.482 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 12 11.755 2.028 0.438 0.448 0.818 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 24 17.428 1.802 0.493 0.607 0.913 0.739 CB 1.337 24 residues pruned to eliminate duplicates Z: 7 5.436 1.472 0.728 0.596 0.667 0.333 O 1.194 Z: 19 25.390 1.976 0.750 0.879 1.000 0.722 CB 1.255 19 residues pruned to eliminate duplicates Z: 21 17.174 1.955 0.740 0.822 0.900 0.550 CB 0.949 21 residues pruned to eliminate duplicates Z: 22 11.549 1.860 0.767 0.369 0.810 0.476 CB 1.090 22 residues pruned to eliminate duplicates 6 0.875 1.495 0.353 0.286 0.400 0.400 CB 0.615 ? Z: 8 9.517 1.908 0.579 0.563 1.000 0.857 CB 1.123 Z: 12 6.553 1.791 0.115 0.494 1.000 0.455 CB 0.996 12 residues pruned to eliminate duplicates Z: 15 11.392 1.789 0.580 0.495 0.929 0.714 CB 1.167 15 residues pruned to eliminate duplicates Z: 6 5.946 1.822 0.368 0.667 1.000 0.400 CB 0.914 6 residues pruned to eliminate duplicates Z: 14 18.127 1.988 0.955 0.547 0.846 0.692 CB 1.459 6 residues pruned to eliminate duplicates Z: 20 15.632 1.804 0.592 0.888 0.947 0.737 CB 0.949 18 residues pruned to eliminate duplicates Z: 16 10.623 1.793 0.381 0.765 0.867 0.867 CB 1.010 16 residues pruned to eliminate duplicates Z: 12 6.317 1.602 0.488 0.392 0.818 0.455 CB 1.095 Z: 21 9.951 1.740 0.326 0.432 0.800 0.300 CB 1.294 6 residues pruned to eliminate duplicates Z: 13 9.370 1.878 0.434 0.514 0.917 0.583 CB 1.081 13 residues pruned to eliminate duplicates Z: 11 9.841 1.825 0.554 0.671 0.800 0.600 CB 1.171 10 residues pruned to eliminate duplicates Z: 16 9.200 1.787 0.577 0.865 1.000 0.867 CB 0.618 16 residues pruned to eliminate duplicates Z: 7 3.658 1.502 0.648 0.283 0.667 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 16 16.722 1.972 0.693 0.944 1.000 0.733 CB 0.896 18 residues pruned to eliminate duplicates Z: 7 5.193 1.463 0.648 0.552 0.833 0.500 N 1.002 7 residues pruned to eliminate duplicates Z: 8 7.553 1.894 0.228 0.609 1.000 0.857 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 2.750 1.919 0.314 0.210 0.571 0.286 CB 1.016 8 residues pruned to eliminate duplicates Z: 6 2.312 2.089 0.592 0.879 1.000 0.800 CB 0.225 4 residues pruned to eliminate duplicates Z: 12 9.590 1.966 0.408 0.502 0.818 0.636 CB 1.274 12 residues pruned to eliminate duplicates Z: 6 4.539 1.443 0.473 0.678 0.800 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 3.765 1.548 0.471 0.811 0.667 0.667 CB 0.772 Z: 6 3.000 1.550 0.495 0.389 0.600 0.400 CB 1.085 5 residues pruned to eliminate duplicates Z: 13 15.343 1.955 0.820 0.528 0.833 0.750 CB 1.452 13 residues pruned to eliminate duplicates Z: 11 7.924 1.704 0.599 0.520 0.800 0.500 N 1.127 11 residues pruned to eliminate duplicates Z: 8 4.936 1.906 0.320 0.297 0.714 0.429 CB 1.303 7 residues pruned to eliminate duplicates Z: 18 14.420 1.837 0.944 0.909 1.000 0.529 CB 0.695 18 residues pruned to eliminate duplicates Z: 6 5.845 1.746 0.226 0.707 0.800 0.800 CB 1.264 6 residues pruned to eliminate duplicates Z: 6 3.658 1.658 0.366 0.436 0.600 0.400 N 1.287 Z: 25 10.261 1.773 0.620 0.339 0.833 0.417 CB 1.043 25 residues pruned to eliminate duplicates Z: 19 10.564 1.872 0.583 0.446 0.833 0.556 CB 1.065 19 residues pruned to eliminate duplicates Z: 23 11.836 1.801 0.428 0.412 0.818 0.455 CB 1.316 23 residues pruned to eliminate duplicates Z: 16 21.456 1.886 1.010 0.855 0.933 0.467 CB 1.155 16 residues pruned to eliminate duplicates Z: 21 15.965 1.791 0.409 0.909 1.000 0.900 CB 1.004 17 residues pruned to eliminate duplicates Z: 16 29.323 2.116 1.023 0.926 1.000 0.933 CB 1.240 16 residues pruned to eliminate duplicates Z: 12 8.438 1.903 0.479 0.500 0.727 0.636 CB 1.243 Z: 12 14.049 1.956 0.558 0.512 0.909 0.818 CB 1.511 12 residues pruned to eliminate duplicates Z: 15 17.484 1.994 0.659 0.662 0.857 0.857 CB 1.418 15 residues pruned to eliminate duplicates Z: 20 14.421 1.787 0.783 0.796 0.842 0.789 CB 0.951 20 residues pruned to eliminate duplicates Z: 6 9.029 1.606 0.450 0.875 1.000 0.800 N 1.260 6 residues pruned to eliminate duplicates Z: 11 5.598 1.902 0.311 0.407 0.800 0.600 CB 0.978 Z: 6 10.476 1.867 0.848 0.662 1.000 0.800 CB 1.169 6 residues pruned to eliminate duplicates Z: 9 6.207 1.810 0.253 0.666 0.750 0.500 CB 1.107 6 residues pruned to eliminate duplicates Z: 11 5.821 1.774 0.151 0.435 0.800 0.500 CB 1.204 Z: 18 17.285 1.795 0.624 0.880 0.824 0.706 CB 1.266 18 residues pruned to eliminate duplicates Z: 6 2.789 1.540 0.483 0.298 0.600 0.600 CB 1.141 Z: 6 3.996 1.741 0.513 0.402 0.600 0.600 N 1.254 Z: 18 13.458 1.911 0.525 0.491 0.882 0.706 CB 1.282 18 residues pruned to eliminate duplicates Z: 7 9.153 2.015 0.722 0.361 0.833 0.667 CB 1.501 Z: 17 7.376 1.766 0.362 0.326 0.688 0.375 CB 1.350 17 residues pruned to eliminate duplicates Z: 7 4.410 1.363 0.744 0.517 0.833 0.500 C 0.893 Z: 13 10.025 1.837 0.415 0.489 0.750 0.417 CB 1.501 13 residues pruned to eliminate duplicates Z: 6 3.353 1.582 0.727 0.420 0.800 0.400 CB 0.746 Z: 6 2.573 1.720 0.154 0.325 0.800 0.600 CB 0.879 Z: 12 7.589 1.886 0.493 0.385 0.818 0.727 CB 1.123 12 residues pruned to eliminate duplicates Z: 21 8.072 1.864 0.409 0.199 0.800 0.200 CB 1.229 21 residues pruned to eliminate duplicates Z: 6 2.193 1.668 0.326 0.339 0.800 0.400 CB 0.660 6 residues pruned to eliminate duplicates Z: 24 17.828 1.893 0.655 0.468 0.783 0.609 CB 1.566 40 residues pruned to eliminate duplicates Z: 7 9.823 1.928 0.724 0.704 0.667 0.333 CB 1.503 7 residues pruned to eliminate duplicates Z: 10 5.886 1.896 0.375 0.283 0.667 0.556 CB 1.441 Z: 23 14.237 1.885 0.386 0.448 0.818 0.636 CB 1.497 23 residues pruned to eliminate duplicates Z: 12 7.540 1.854 0.303 0.526 0.909 0.545 CB 1.008 11 residues pruned to eliminate duplicates Z: 8 6.493 1.774 0.552 0.652 0.857 0.714 CB 0.903 Z: 7 4.119 1.754 1.223 0.245 0.500 0.333 CB 1.158 Z: 6 5.579 1.829 -0.082 0.603 1.000 0.600 CB 1.347 Z: 20 13.574 1.912 0.576 0.481 0.895 0.632 CB 1.177 20 residues pruned to eliminate duplicates Z: 7 2.981 1.601 0.170 0.265 0.667 0.333 O 1.274 Z: 6 6.844 1.644 0.605 0.689 0.800 0.800 O 1.220 Z: 11 15.204 1.901 0.934 0.911 1.000 0.900 CB 0.927 11 residues pruned to eliminate duplicates Z: 10 8.291 1.702 0.509 0.594 0.778 0.778 CB 1.265 7 residues pruned to eliminate duplicates Z: 10 9.656 1.712 0.859 0.570 0.778 0.556 CB 1.215 Z: 12 6.552 1.727 0.681 0.396 0.636 0.455 CB 1.193 12 residues pruned to eliminate duplicates Z: 6 2.339 1.645 0.288 0.275 0.600 0.600 CB 1.061 Z: 7 6.672 1.342 0.788 0.687 0.833 0.500 CB 1.148 Z: 12 6.543 1.596 0.371 0.422 0.818 0.455 O 1.195 6 residues pruned to eliminate duplicates Z: 17 7.719 1.699 0.526 0.344 0.688 0.250 O 1.282 17 residues pruned to eliminate duplicates Z: 6 6.975 1.711 0.434 0.610 1.000 0.800 N 1.145 Z: 10 6.978 1.728 0.250 0.574 0.778 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 11 8.653 1.510 0.653 0.489 0.900 0.300 N 1.232 Z: 18 21.753 2.014 1.020 0.444 0.882 0.647 CB 1.557 18 residues pruned to eliminate duplicates Z: 22 10.916 1.683 0.698 0.459 0.857 0.524 CB 1.014 22 residues pruned to eliminate duplicates Z: 16 8.028 1.797 0.090 0.581 0.733 0.667 CB 1.335 16 residues pruned to eliminate duplicates Z: 33 15.694 1.725 0.570 0.500 0.844 0.500 CB 1.214 27 residues pruned to eliminate duplicates Z: 12 14.984 1.963 0.833 0.620 0.818 0.636 CB 1.369 26 residues pruned to eliminate duplicates Z: 14 10.316 1.751 0.500 0.591 0.846 0.692 N 1.180 14 residues pruned to eliminate duplicates Z: 6 3.654 1.176 0.948 0.721 0.800 0.600 O 0.730 Z: 9 13.110 1.808 0.764 0.722 1.000 0.625 CB 1.189 9 residues pruned to eliminate duplicates Z: 17 26.347 1.863 0.944 0.904 1.000 0.812 CB 1.295 17 residues pruned to eliminate duplicates Z: 6 7.772 1.800 0.814 0.481 0.800 0.600 CA 1.356 9 residues pruned to eliminate duplicates Z: 18 21.272 1.848 0.769 0.872 0.882 0.647 CB 1.304 18 residues pruned to eliminate duplicates Z: 11 12.631 1.912 0.916 0.813 0.800 0.400 CB 1.038 11 residues pruned to eliminate duplicates Z: 7 2.123 1.668 -0.201 0.494 0.667 0.500 O 0.981 Z: 16 14.731 1.714 0.655 0.573 0.933 0.667 CB 1.340 16 residues pruned to eliminate duplicates Z: 12 17.732 1.842 0.770 0.795 0.909 0.909 N 1.394 13 residues pruned to eliminate duplicates Z: 6 6.705 1.669 0.808 0.396 0.800 0.400 N 1.386 Z: 20 11.139 1.903 0.458 0.415 0.947 0.474 CB 1.062 17 residues pruned to eliminate duplicates Z: 14 23.078 1.935 0.994 0.746 0.923 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 6 2.733 1.512 -0.105 0.428 0.800 0.400 CB 1.216 Z: 13 15.522 1.956 0.681 0.560 0.917 0.750 CB 1.402 13 residues pruned to eliminate duplicates Z: 9 7.344 1.615 0.313 0.743 1.000 0.625 CB 0.986 Z: 18 13.920 2.000 0.698 0.381 0.824 0.647 CB 1.369 18 residues pruned to eliminate duplicates Z: 16 7.035 1.810 0.157 0.352 0.800 0.467 CB 1.271 15 residues pruned to eliminate duplicates Z: 6 4.329 1.651 -0.001 0.619 0.800 0.800 CB 1.312 Z: 11 8.618 1.737 0.223 0.644 1.000 0.500 CB 1.121 20 residues pruned to eliminate duplicates Z: 6 4.850 1.699 0.234 0.685 1.000 0.800 N 0.873 Z: 24 11.421 1.859 0.550 0.314 0.652 0.435 N 1.558 28 residues pruned to eliminate duplicates Z: 11 5.565 1.694 0.321 0.371 0.800 0.500 CB 1.128 Z: 7 6.197 1.890 0.167 0.585 0.833 0.833 CB 1.268 Z: 12 9.139 1.980 0.227 0.408 0.818 0.364 CB 1.527 12 residues pruned to eliminate duplicates Z: 9 9.015 1.861 0.435 0.477 1.000 0.750 CB 1.221 Z: 13 8.361 1.881 0.155 0.538 0.833 0.583 CB 1.285 12 residues pruned to eliminate duplicates Z: 10 8.365 1.703 0.294 0.572 1.000 0.556 CB 1.180 5 residues pruned to eliminate duplicates Z: 6 4.040 1.757 0.326 0.482 0.800 0.800 CB 0.988 Z: 16 7.831 1.728 0.391 0.323 0.733 0.533 CB 1.394 16 residues pruned to eliminate duplicates Z: 23 13.034 1.761 0.562 0.538 0.818 0.636 CB 1.190 22 residues pruned to eliminate duplicates Z: 21 8.299 1.685 0.432 0.337 0.700 0.350 CB 1.312 20 residues pruned to eliminate duplicates Z: 12 8.335 1.762 0.642 0.401 0.727 0.545 CB 1.325 12 residues pruned to eliminate duplicates Z: 13 7.999 1.831 0.397 0.357 0.917 0.417 CB 1.149 13 residues pruned to eliminate duplicates Z: 6 4.548 1.716 0.477 0.464 0.800 0.600 N 1.041 Z: 6 6.450 1.558 0.450 0.618 1.000 0.800 CB 1.141 Z: 7 3.996 1.559 0.408 0.320 0.833 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 6 8.923 1.716 0.915 0.529 1.000 0.600 CB 1.180 Z: 7 3.154 1.531 0.483 0.253 0.833 0.333 CB 0.903 6 1.134 1.463 0.597 0.719 1.000 0.600 CB 0.178 ? Z: 10 6.168 1.338 0.799 0.661 0.889 0.556 CB 0.827 Z: 9 5.744 1.598 0.332 0.801 0.875 0.625 CB 0.838 Z: 16 11.105 1.739 0.397 0.449 0.933 0.600 CB 1.333 6 residues pruned to eliminate duplicates Z: 20 7.694 1.706 0.328 0.318 0.737 0.421 CB 1.292 20 residues pruned to eliminate duplicates Z: 18 14.471 1.984 0.675 0.409 0.824 0.647 CB 1.411 18 residues pruned to eliminate duplicates Z: 34 8.943 1.691 0.347 0.328 0.848 0.424 CB 0.973 34 residues pruned to eliminate duplicates Z: 17 16.320 1.924 0.957 0.837 0.875 0.625 CB 0.926 17 residues pruned to eliminate duplicates Z: 7 6.589 1.834 0.354 0.627 0.833 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 3.816 1.808 0.214 0.248 0.667 0.167 CB 1.424 Z: 10 7.353 1.744 0.802 0.556 0.889 0.778 CB 0.831 10 residues pruned to eliminate duplicates Z: 9 3.696 1.504 0.595 0.424 0.750 0.500 CB 0.786 Z: 10 6.254 1.774 0.291 0.666 1.000 0.778 CB 0.781 Z: 20 11.201 1.857 0.375 0.362 0.789 0.526 CB 1.479 20 residues pruned to eliminate duplicates Z: 10 4.252 1.611 0.399 0.289 0.667 0.444 CB 1.196 10 residues pruned to eliminate duplicates Z: 15 12.049 1.940 0.641 0.439 0.857 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 10 3.046 1.556 0.181 0.330 0.667 0.556 CB 0.999 10 residues pruned to eliminate duplicates Z: 9 7.183 1.791 0.598 0.748 0.875 0.750 CB 0.813 9 residues pruned to eliminate duplicates Z: 9 4.941 1.603 0.683 0.543 0.750 0.500 CB 0.828 Z: 8 6.397 1.701 0.281 0.537 0.857 0.571 CB 1.249 8 residues pruned to eliminate duplicates Z: 13 6.775 1.675 0.291 0.541 0.917 0.667 CB 0.948 Z: 7 3.761 1.493 0.600 0.257 0.667 0.333 N 1.274 7 residues pruned to eliminate duplicates Z: 7 7.558 1.886 0.589 0.571 1.000 0.667 CB 0.961 6 residues pruned to eliminate duplicates Z: 7 11.483 1.703 0.518 0.824 1.000 1.000 CB 1.370 4 residues pruned to eliminate duplicates 7 1.419 1.457 0.121 0.404 0.833 0.667 CB 0.471 ? Z: 6 6.220 1.849 0.057 0.626 1.000 1.000 O 1.265 Z: 8 6.368 1.611 0.342 0.499 0.857 0.286 CB 1.301 9 1.864 1.789 0.266 0.408 0.750 0.500 CB 0.427 ? Z: 8 5.655 1.732 0.299 0.309 0.857 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 6 3.000 1.397 0.392 0.295 0.800 0.800 N 1.085 Z: 9 8.196 1.675 0.324 0.561 1.000 0.625 CB 1.232 5 residues pruned to eliminate duplicates Z: 10 4.652 1.645 0.084 0.418 0.778 0.667 CB 1.219 6 residues pruned to eliminate duplicates Z: 10 5.173 1.785 0.372 0.523 0.667 0.667 CB 1.032 10 residues pruned to eliminate duplicates Z: 38 13.061 1.791 0.493 0.422 0.865 0.514 CB 1.007 38 residues pruned to eliminate duplicates Z: 19 20.307 1.838 0.841 0.891 1.000 0.833 CB 1.017 18 residues pruned to eliminate duplicates Z: 14 4.724 1.641 0.177 0.313 0.769 0.462 CB 1.085 14 residues pruned to eliminate duplicates Z: 10 10.785 1.847 0.239 0.723 1.000 0.778 CB 1.285 10 residues pruned to eliminate duplicates Z: 15 7.711 1.714 0.123 0.503 0.857 0.500 CB 1.246 15 residues pruned to eliminate duplicates Z: 13 6.289 1.876 0.746 0.277 0.833 0.417 CB 0.856 Z: 8 2.192 1.285 0.675 0.323 0.571 0.143 CB 0.819 Z: 14 16.080 1.945 0.528 0.641 0.923 0.846 CB 1.424 14 residues pruned to eliminate duplicates 6 1.723 1.441 0.059 0.478 0.600 0.600 CB 0.860 ? Z: 7 3.118 1.492 -0.070 0.439 0.833 0.833 CB 1.173 7 residues pruned to eliminate duplicates Z: 9 4.484 1.539 0.490 0.273 0.875 0.375 N 1.023 7 1.844 1.545 0.187 0.244 0.667 0.667 O 0.827 ? Z: 12 2.867 1.853 0.202 0.268 0.545 0.455 CB 0.927 12 residues pruned to eliminate duplicates Z: 22 16.489 1.785 0.650 0.502 0.905 0.619 CB 1.347 22 residues pruned to eliminate duplicates Z: 29 15.551 1.844 0.648 0.447 0.821 0.571 CB 1.244 31 residues pruned to eliminate duplicates Z: 6 4.223 1.501 0.443 0.450 0.800 0.600 N 1.147 Z: 9 3.421 1.548 0.568 0.151 0.625 0.375 N 1.225 Z: 7 4.130 1.582 0.223 0.294 0.833 0.333 N 1.317 Z: 9 12.689 1.868 0.689 0.737 0.875 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 7 9.939 1.765 0.947 0.565 1.000 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 19 20.526 1.853 0.538 0.897 0.944 0.944 CB 1.287 19 residues pruned to eliminate duplicates Z: 14 10.289 1.874 0.500 0.577 1.000 0.615 CB 0.943 10 residues pruned to eliminate duplicates Z: 6 3.586 1.298 0.214 0.780 0.800 0.800 CB 0.994 Z: 6 3.254 1.993 0.091 0.760 1.000 0.600 CB 0.532 Z: 9 7.154 1.658 0.507 0.789 1.000 0.750 CB 0.785 9 residues pruned to eliminate duplicates Z: 7 9.462 1.701 0.939 0.763 1.000 0.833 CB 0.927 Z: 16 9.916 1.723 0.684 0.295 0.867 0.267 CB 1.281 16 residues pruned to eliminate duplicates Z: 7 5.640 1.819 0.343 0.420 1.000 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 6 6.852 1.408 0.883 0.879 1.000 1.000 CB 0.838 7 residues pruned to eliminate duplicates Z: 11 3.710 1.600 0.155 0.252 0.700 0.600 CB 1.206 Z: 19 9.862 1.683 0.460 0.488 0.833 0.500 CB 1.149 19 residues pruned to eliminate duplicates Z: 12 18.555 1.874 0.666 0.831 0.909 0.727 O 1.481 12 residues pruned to eliminate duplicates Z: 13 6.724 1.641 0.285 0.364 0.833 0.333 CB 1.277 9 residues pruned to eliminate duplicates Z: 13 9.946 1.772 0.825 0.629 0.750 0.750 CB 1.049 13 residues pruned to eliminate duplicates Z: 8 5.988 1.472 0.715 0.396 0.857 0.429 CB 1.168 Z: 10 8.277 1.927 0.354 0.481 1.000 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 8 9.087 1.757 0.420 0.772 1.000 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 12 6.778 1.780 0.517 0.266 0.727 0.273 CB 1.359 9 residues pruned to eliminate duplicates Z: 7 6.429 1.716 0.201 0.652 1.000 0.500 O 1.106 Z: 6 6.542 1.691 0.383 0.654 0.800 0.800 CB 1.355 Z: 7 6.344 1.816 0.296 0.387 1.000 0.333 CB 1.240 Z: 8 6.548 1.621 0.252 0.654 0.857 0.714 CB 1.233 Z: 8 3.025 1.633 0.370 0.281 0.571 0.143 O 1.145 7 residues pruned to eliminate duplicates Z: 17 8.528 1.629 0.638 0.416 0.688 0.438 CB 1.269 17 residues pruned to eliminate duplicates Z: 14 15.785 1.919 0.671 0.511 0.846 0.692 N 1.596 18 residues pruned to eliminate duplicates Z: 7 2.113 1.490 0.266 0.114 0.667 0.167 CB 1.118 Z: 30 12.861 1.829 0.499 0.377 0.828 0.552 CB 1.200 30 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.329 1.577 0.929 0.282 0.667 0.556 CB 1.120 Z: 6 3.996 1.696 0.233 0.445 1.000 1.000 CA 0.903 Z: 6 6.802 1.770 0.593 0.457 1.000 0.600 O 1.127 12 residues pruned to eliminate duplicates Z: 14 15.396 1.904 0.643 0.593 1.000 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 6 2.490 1.442 1.102 0.412 0.800 0.600 CB 0.503 6 residues pruned to eliminate duplicates Z: 24 16.939 1.940 0.772 0.385 0.870 0.478 CB 1.335 26 residues pruned to eliminate duplicates Z: 6 5.430 1.464 0.628 0.478 1.000 0.400 N 1.042 6 residues pruned to eliminate duplicates Z: 28 16.668 1.819 0.686 0.460 0.889 0.556 CB 1.226 28 residues pruned to eliminate duplicates Z: 8 4.076 1.723 0.831 0.142 0.571 0.143 O 1.332 8 residues pruned to eliminate duplicates Z: 15 8.985 1.829 0.747 0.159 0.786 0.286 CB 1.451 15 residues pruned to eliminate duplicates Z: 14 4.217 1.847 0.906 0.098 0.462 0.154 CB 1.203 14 residues pruned to eliminate duplicates Z: 23 16.326 1.972 0.690 0.415 0.864 0.636 CB 1.321 23 residues pruned to eliminate duplicates Z: 6 7.074 1.778 0.483 0.376 1.000 0.600 O 1.370 6 residues pruned to eliminate duplicates Z: 6 7.928 2.124 0.555 0.280 0.800 0.400 CB 1.720 6 residues pruned to eliminate duplicates Z: 6 7.524 2.108 0.361 0.405 0.800 0.400 O 1.620 6 residues pruned to eliminate duplicates Z: 9 5.656 1.763 0.453 0.534 0.875 0.500 CB 0.862 9 residues pruned to eliminate duplicates Z: 19 17.568 1.906 0.667 0.826 0.944 0.833 CB 1.040 19 residues pruned to eliminate duplicates Z: 31 19.811 1.897 0.527 0.583 0.867 0.600 CB 1.330 31 residues pruned to eliminate duplicates Z: 27 19.519 1.909 0.580 0.649 0.885 0.538 CB 1.248 28 residues pruned to eliminate duplicates Z: 17 21.933 1.979 0.741 0.822 0.875 0.562 CB 1.376 17 residues pruned to eliminate duplicates Z: 17 20.296 1.929 0.523 0.782 1.000 0.625 CB 1.347 16 residues pruned to eliminate duplicates Z: 18 26.232 2.026 0.692 0.882 0.941 0.824 CB 1.427 18 residues pruned to eliminate duplicates Z: 32 17.501 1.866 0.505 0.548 0.806 0.484 CB 1.324 32 residues pruned to eliminate duplicates Z: 18 18.303 1.976 0.590 0.874 0.882 0.765 CB 1.165 18 residues pruned to eliminate duplicates Z: 21 17.243 1.881 0.744 0.791 0.950 0.600 CB 0.959 21 residues pruned to eliminate duplicates Z: 14 19.048 1.966 0.684 0.835 0.923 0.615 CB 1.295 14 residues pruned to eliminate duplicates Z: 18 22.136 2.000 0.674 0.874 0.941 0.706 CB 1.240 18 residues pruned to eliminate duplicates Z: 20 16.366 1.810 0.618 0.726 0.895 0.474 CB 1.169 20 residues pruned to eliminate duplicates Z: 10 5.976 1.891 0.547 0.441 0.778 0.333 CB 0.930 Z: 20 20.439 1.915 0.620 0.895 1.000 0.842 CB 1.083 30 residues pruned to eliminate duplicates Z: 6 7.911 1.922 0.654 0.649 0.800 0.400 CB 1.211 6 residues pruned to eliminate duplicates Z: 20 19.616 1.873 0.644 0.760 0.895 0.842 CB 1.296 20 residues pruned to eliminate duplicates Z: 15 20.190 1.957 0.621 0.820 0.929 0.857 CB 1.388 15 residues pruned to eliminate duplicates Z: 16 13.989 1.782 0.777 0.625 1.000 0.600 CB 1.014 16 residues pruned to eliminate duplicates Z: 17 16.955 1.848 0.789 0.683 0.875 0.750 CB 1.239 17 residues pruned to eliminate duplicates Z: 15 21.972 1.928 0.725 0.862 0.929 0.714 CB 1.395 15 residues pruned to eliminate duplicates Z: 14 18.384 1.967 0.692 0.828 0.923 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 30 19.220 1.850 0.590 0.566 0.897 0.414 CB 1.270 30 residues pruned to eliminate duplicates Z: 14 24.169 2.008 0.944 0.791 0.923 0.769 CB 1.441 14 residues pruned to eliminate duplicates Z: 14 23.249 2.019 0.823 0.765 1.000 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 15 21.936 1.958 0.877 0.812 0.857 0.714 CB 1.418 15 residues pruned to eliminate duplicates Z: 14 22.652 2.000 1.010 0.797 0.846 0.538 CB 1.424 14 residues pruned to eliminate duplicates Z: 18 21.084 1.944 0.739 0.779 0.882 0.647 CB 1.341 18 residues pruned to eliminate duplicates Z: 13 27.984 1.992 1.172 0.844 0.917 0.667 CB 1.515 13 residues pruned to eliminate duplicates Z: 20 18.276 1.764 0.777 0.791 0.895 0.632 CB 1.158 20 residues pruned to eliminate duplicates Z: 22 18.285 1.828 0.961 0.746 0.857 0.619 CB 1.043 22 residues pruned to eliminate duplicates Z: 8 3.578 1.789 0.227 0.354 0.571 0.143 CB 1.261 9 residues pruned to eliminate duplicates Z: 6 3.415 1.448 0.301 0.288 0.800 0.400 C 1.285 6 residues pruned to eliminate duplicates Z: 16 14.662 2.004 0.656 0.491 0.800 0.400 CB 1.440 16 residues pruned to eliminate duplicates Z: 14 11.002 1.994 0.748 0.512 0.692 0.538 CB 1.249 14 residues pruned to eliminate duplicates Z: 10 20.022 2.163 0.855 0.620 0.889 0.667 CB 1.670 14 residues pruned to eliminate duplicates Z: 10 10.201 1.720 0.580 0.603 0.889 0.444 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 14.984 2.072 0.485 0.620 0.889 0.667 CB 1.630 18 residues pruned to eliminate duplicates Z: 7 3.859 1.403 0.747 0.384 1.000 0.667 N 0.727 7 residues pruned to eliminate duplicates Z: 11 9.667 1.740 0.392 0.661 0.800 0.700 CB 1.359 11 residues pruned to eliminate duplicates Z: 9 11.006 1.907 0.429 0.593 0.875 0.625 N 1.493 9 residues pruned to eliminate duplicates Z: 11 7.996 1.714 0.315 0.679 0.800 0.600 N 1.189 11 residues pruned to eliminate duplicates Z: 14 10.209 1.787 0.471 0.563 0.923 0.769 CB 1.097 14 residues pruned to eliminate duplicates Z: 14 9.286 1.728 0.576 0.587 0.846 0.538 CB 1.029 14 residues pruned to eliminate duplicates Z: 18 16.117 1.888 0.597 0.787 0.941 0.647 CB 1.070 17 residues pruned to eliminate duplicates Z: 16 16.506 1.904 0.685 0.934 0.933 0.800 CB 0.992 16 residues pruned to eliminate duplicates Z: 16 17.835 1.961 0.776 0.893 1.000 0.667 CB 0.949 18 residues pruned to eliminate duplicates Z: 18 16.500 1.854 0.516 0.897 1.000 0.647 CB 1.019 17 residues pruned to eliminate duplicates Z: 18 16.928 1.898 0.766 0.848 0.941 0.529 CB 0.966 18 residues pruned to eliminate duplicates Z: 17 16.554 1.955 0.600 0.934 1.000 0.812 CB 0.923 17 residues pruned to eliminate duplicates Z: 20 16.658 1.865 0.496 0.791 0.947 0.684 CB 1.119 18 residues pruned to eliminate duplicates Z: 17 16.349 1.946 0.623 0.890 1.000 0.625 CB 0.931 17 residues pruned to eliminate duplicates Z: 20 15.146 1.801 0.723 0.750 0.895 0.684 CB 1.001 20 residues pruned to eliminate duplicates Z: 12 7.389 1.716 0.201 0.651 1.000 0.636 CB 0.939 12 residues pruned to eliminate duplicates Z: 21 14.390 1.798 0.683 0.759 1.000 0.550 CB 0.845 21 residues pruned to eliminate duplicates Z: 18 16.640 1.841 0.655 0.867 0.941 0.706 CB 1.030 18 residues pruned to eliminate duplicates Z: 15 11.424 1.867 0.536 0.736 0.857 0.714 CB 1.005 15 residues pruned to eliminate duplicates Z: 13 13.946 1.965 0.669 0.521 0.750 0.500 CB 1.603 Z: 6 7.463 1.710 0.853 0.434 1.000 0.600 N 1.128 6 residues pruned to eliminate duplicates Z: 19 8.989 1.955 0.343 0.444 0.667 0.611 CB 1.283 15 residues pruned to eliminate duplicates Z: 6 3.366 1.381 0.859 0.476 0.800 0.600 N 0.751 6 residues pruned to eliminate duplicates Z: 24 11.182 1.758 0.518 0.431 0.696 0.522 CB 1.350 24 residues pruned to eliminate duplicates Z: 22 17.656 1.842 0.646 0.534 0.905 0.619 CB 1.359 22 residues pruned to eliminate duplicates Z: 26 16.155 1.793 0.540 0.504 0.840 0.640 CB 1.388 27 residues pruned to eliminate duplicates Z: 7 9.861 1.545 1.180 0.501 1.000 0.500 CB 1.194 14 residues pruned to eliminate duplicates Z: 7 2.176 1.348 0.155 0.336 0.833 0.333 CB 0.819 6 residues pruned to eliminate duplicates Z: 6 3.533 1.465 0.849 0.267 0.800 0.400 N 0.951 Z: 6 3.713 1.526 0.524 0.394 0.600 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 20 11.951 1.888 0.445 0.372 0.789 0.474 CB 1.460 20 residues pruned to eliminate duplicates Z: 21 11.009 1.711 0.372 0.488 0.850 0.550 CB 1.248 21 residues pruned to eliminate duplicates Z: 11 13.332 1.911 0.476 0.648 0.900 0.900 N 1.447 11 residues pruned to eliminate duplicates Z: 13 15.378 1.860 0.564 0.658 0.917 0.750 N 1.438 13 residues pruned to eliminate duplicates Z: 14 14.368 1.875 0.361 0.714 0.923 0.846 CB 1.393 14 residues pruned to eliminate duplicates Z: 12 13.789 1.866 0.368 0.662 1.000 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 14 12.891 1.877 0.554 0.610 0.923 0.846 CB 1.197 14 residues pruned to eliminate duplicates Z: 13 16.117 1.878 0.565 0.766 1.000 0.917 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 17.478 1.888 0.694 0.798 1.000 1.000 CB 1.215 13 residues pruned to eliminate duplicates Z: 12 17.152 1.858 0.750 0.756 0.909 0.909 CB 1.393 12 residues pruned to eliminate duplicates Z: 6 2.852 1.579 -0.120 0.459 0.800 0.200 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 3.305 1.790 -0.154 0.618 1.000 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 7 7.172 1.723 0.322 0.620 0.833 0.667 N 1.377 Z: 7 3.667 1.419 0.403 0.265 0.833 0.333 O 1.180 7 residues pruned to eliminate duplicates Z: 13 6.740 1.573 0.402 0.369 0.917 0.417 N 1.108 10 residues pruned to eliminate duplicates Z: 12 10.655 1.921 0.391 0.879 1.000 1.000 CB 0.872 12 residues pruned to eliminate duplicates Z: 13 11.833 1.885 0.338 0.710 1.000 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 13 8.501 1.736 0.583 0.757 0.833 0.500 CB 0.853 13 residues pruned to eliminate duplicates Z: 19 10.302 1.760 0.420 0.610 0.889 0.444 CB 0.985 18 residues pruned to eliminate duplicates Z: 17 16.995 1.910 0.488 0.855 0.938 0.625 CB 1.177 20 residues pruned to eliminate duplicates Z: 15 12.841 1.866 0.540 0.911 1.000 0.857 CB 0.846 15 residues pruned to eliminate duplicates Z: 10 9.555 1.855 0.680 0.767 0.889 0.667 CB 0.907 10 residues pruned to eliminate duplicates Z: 18 17.995 1.861 0.608 0.881 1.000 0.765 CB 1.056 18 residues pruned to eliminate duplicates Z: 18 14.803 1.839 0.551 0.848 1.000 0.588 CB 0.934 16 residues pruned to eliminate duplicates Z: 17 18.382 1.853 0.565 0.911 1.000 0.938 CB 1.123 17 residues pruned to eliminate duplicates Z: 17 18.934 1.906 0.654 0.814 1.000 0.562 CB 1.142 17 residues pruned to eliminate duplicates Z: 19 19.476 1.879 0.705 0.831 0.944 0.611 CB 1.140 19 residues pruned to eliminate duplicates Z: 10 6.308 1.746 0.265 0.640 0.778 0.556 O 1.074 10 residues pruned to eliminate duplicates Z: 18 18.468 1.889 0.646 0.794 0.941 0.647 CB 1.183 19 residues pruned to eliminate duplicates Z: 19 24.333 1.911 0.883 0.894 1.000 0.611 CB 1.143 20 residues pruned to eliminate duplicates Z: 20 19.724 1.878 0.895 0.805 0.842 0.579 CB 1.157 20 residues pruned to eliminate duplicates Z: 17 21.975 1.919 0.841 0.893 1.000 0.688 CB 1.116 17 residues pruned to eliminate duplicates Z: 8 3.064 1.682 0.512 0.229 0.571 0.286 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 4.042 1.579 0.677 0.454 0.875 0.500 CB 0.646 9 residues pruned to eliminate duplicates Z: 17 25.946 2.073 1.005 0.899 1.000 0.812 CB 1.115 17 residues pruned to eliminate duplicates Z: 14 21.349 2.035 0.855 0.671 1.000 0.538 CB 1.339 14 residues pruned to eliminate duplicates Z: 15 21.840 2.110 0.715 0.851 0.929 0.786 CB 1.286 15 residues pruned to eliminate duplicates Z: 18 20.846 2.022 0.808 0.727 0.882 0.765 CB 1.278 18 residues pruned to eliminate duplicates Z: 14 25.056 2.126 0.897 0.889 0.923 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 14 20.620 2.069 0.825 0.851 0.846 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 20 28.318 2.092 0.822 0.848 0.947 0.842 CB 1.334 20 residues pruned to eliminate duplicates Z: 17 26.877 2.105 0.921 0.914 1.000 1.000 CB 1.175 17 residues pruned to eliminate duplicates Z: 18 17.769 2.024 0.937 0.634 0.824 0.647 CB 1.177 18 residues pruned to eliminate duplicates Z: 16 24.085 2.052 1.039 0.810 0.933 0.733 CB 1.216 16 residues pruned to eliminate duplicates Z: 18 19.891 1.993 1.007 0.773 0.824 0.765 CB 1.150 18 residues pruned to eliminate duplicates Z: 19 24.984 2.063 1.005 0.789 0.889 0.722 CB 1.243 19 residues pruned to eliminate duplicates Z: 26 21.666 1.971 0.784 0.672 0.840 0.560 CB 1.252 32 residues pruned to eliminate duplicates Z: 16 27.227 2.100 1.099 0.864 1.000 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 16 5.789 1.820 0.275 0.421 0.600 0.467 CB 1.166 16 residues pruned to eliminate duplicates Z: 22 23.082 2.007 0.796 0.725 0.905 0.667 CB 1.260 22 residues pruned to eliminate duplicates Z: 10 4.595 1.806 0.348 0.473 0.778 0.556 CB 0.831 10 residues pruned to eliminate duplicates Z: 10 6.233 1.873 0.611 0.480 0.667 0.556 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 6.797 1.852 0.410 0.510 0.778 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 6 3.816 1.871 0.594 0.507 0.600 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 9 7.742 1.829 0.611 0.435 0.750 0.250 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 5.184 1.674 0.359 0.370 1.000 0.200 CB 1.171 6 residues pruned to eliminate duplicates Z: 14 17.028 1.937 0.675 0.694 0.846 0.769 CB 1.441 14 residues pruned to eliminate duplicates Z: 16 15.752 1.931 0.700 0.610 0.867 0.667 CB 1.287 16 residues pruned to eliminate duplicates Z: 40 15.563 1.875 0.449 0.389 0.846 0.513 CB 1.219 40 residues pruned to eliminate duplicates Z: 15 11.617 1.983 0.479 0.555 0.786 0.786 CB 1.277 15 residues pruned to eliminate duplicates Z: 23 14.846 1.922 0.529 0.441 0.818 0.591 CB 1.399 23 residues pruned to eliminate duplicates Z: 17 13.084 1.951 0.566 0.577 0.750 0.625 CB 1.326 17 residues pruned to eliminate duplicates Z: 15 16.032 1.952 0.668 0.680 0.786 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 36 15.533 1.857 0.637 0.375 0.800 0.400 CB 1.234 36 residues pruned to eliminate duplicates Z: 17 16.297 1.969 0.679 0.556 0.812 0.562 CB 1.436 17 residues pruned to eliminate duplicates Z: 16 14.637 1.973 0.530 0.535 0.800 0.600 CB 1.511 16 residues pruned to eliminate duplicates Z: 22 13.915 1.922 0.566 0.436 0.810 0.476 CB 1.331 22 residues pruned to eliminate duplicates Z: 8 3.727 1.735 0.759 0.174 0.571 0.000 CB 1.198 Z: 7 2.283 1.554 0.501 0.200 0.500 0.000 CB 1.141 7 residues pruned to eliminate duplicates Z: 9 5.008 1.749 0.747 0.193 0.625 0.250 CB 1.338 7 residues pruned to eliminate duplicates Z: 8 3.554 1.477 0.909 0.337 0.571 0.286 N 0.996 8 residues pruned to eliminate duplicates Z: 8 7.742 1.783 0.301 0.527 0.857 0.571 O 1.433 13 residues pruned to eliminate duplicates Z: 8 6.542 1.551 0.437 0.435 1.000 0.857 O 1.187 8 residues pruned to eliminate duplicates Z: 13 8.453 1.776 0.482 0.319 0.833 0.500 N 1.359 13 residues pruned to eliminate duplicates Z: 7 7.470 1.900 0.424 0.655 0.833 0.667 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 5.489 1.946 0.078 0.333 0.833 0.333 O 1.538 7 residues pruned to eliminate duplicates Z: 19 11.110 1.826 0.861 0.681 0.833 0.611 CB 0.783 14 residues pruned to eliminate duplicates Z: 12 9.798 2.004 1.066 0.851 0.909 0.909 CB 0.581 12 residues pruned to eliminate duplicates Z: 12 9.336 1.985 0.981 0.749 0.909 0.727 CB 0.630 12 residues pruned to eliminate duplicates Z: 23 16.749 1.877 0.880 0.773 0.909 0.500 CB 0.874 23 residues pruned to eliminate duplicates Z: 19 17.129 1.929 1.022 0.840 0.889 0.778 CB 0.869 26 residues pruned to eliminate duplicates Z: 21 18.121 1.931 1.007 0.904 0.950 0.800 CB 0.784 21 residues pruned to eliminate duplicates Z: 24 15.460 1.856 0.884 0.704 0.870 0.609 CB 0.881 24 residues pruned to eliminate duplicates Z: 25 14.830 1.843 0.681 0.725 0.833 0.625 CB 0.957 28 residues pruned to eliminate duplicates Z: 20 19.200 1.930 0.877 0.839 0.895 0.632 CB 1.015 20 residues pruned to eliminate duplicates Z: 21 17.337 1.938 0.771 0.809 0.850 0.700 CB 1.015 21 residues pruned to eliminate duplicates Z: 19 14.127 1.878 0.870 0.626 0.889 0.333 CB 0.948 19 residues pruned to eliminate duplicates Z: 24 17.560 1.881 0.883 0.766 0.870 0.522 CB 0.939 24 residues pruned to eliminate duplicates Z: 23 13.933 1.879 0.976 0.782 0.864 0.455 CB 0.723 23 residues pruned to eliminate duplicates Z: 17 13.423 1.909 0.847 0.762 0.938 0.750 CB 0.804 17 residues pruned to eliminate duplicates Z: 11 16.820 1.915 0.898 0.793 0.900 0.800 CB 1.258 10 residues pruned to eliminate duplicates Z: 17 17.652 1.869 1.331 0.893 0.938 0.438 CB 0.776 17 residues pruned to eliminate duplicates Z: 11 18.060 1.896 1.161 0.878 1.000 0.500 CB 1.011 12 residues pruned to eliminate duplicates Z: 12 12.711 1.757 0.916 0.878 0.909 0.455 CB 0.909 11 residues pruned to eliminate duplicates Z: 7 4.700 1.504 0.218 0.442 1.000 0.500 O 1.112 7 residues pruned to eliminate duplicates Z: 10 15.171 2.115 0.574 0.537 0.889 0.667 CB 1.649 10 residues pruned to eliminate duplicates Z: 11 12.518 2.070 0.632 0.445 0.800 0.400 CB 1.550 11 residues pruned to eliminate duplicates Z: 13 11.241 2.070 0.627 0.393 0.750 0.417 CB 1.439 13 residues pruned to eliminate duplicates Z: 12 11.454 2.005 0.466 0.434 0.818 0.455 CB 1.537 12 residues pruned to eliminate duplicates Z: 12 9.745 1.976 0.499 0.493 0.818 0.545 CB 1.221 12 residues pruned to eliminate duplicates Z: 10 16.495 2.134 0.603 0.562 0.889 0.667 CB 1.703 10 residues pruned to eliminate duplicates Z: 16 12.383 1.956 0.550 0.342 0.800 0.333 CB 1.566 16 residues pruned to eliminate duplicates Z: 11 13.676 2.109 0.541 0.501 0.900 0.600 CB 1.478 11 residues pruned to eliminate duplicates Z: 12 14.275 2.089 0.561 0.444 0.909 0.455 CB 1.537 12 residues pruned to eliminate duplicates Z: 15 9.492 1.867 0.598 0.267 0.786 0.429 CB 1.412 15 residues pruned to eliminate duplicates Z: 13 9.190 1.956 0.621 0.219 0.750 0.250 CB 1.551 13 residues pruned to eliminate duplicates Z: 19 11.880 1.899 0.518 0.223 0.889 0.389 CB 1.512 19 residues pruned to eliminate duplicates Z: 30 14.952 1.801 0.603 0.373 0.759 0.483 CB 1.452 33 residues pruned to eliminate duplicates Z: 7 4.653 1.730 0.954 0.261 0.667 0.333 N 1.107 7 residues pruned to eliminate duplicates Z: 12 14.067 2.011 0.582 0.434 0.909 0.364 CB 1.570 13 residues pruned to eliminate duplicates Z: 7 2.424 1.644 0.563 0.226 0.500 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 12 11.500 1.917 0.606 0.499 0.727 0.273 O 1.551 12 residues pruned to eliminate duplicates Z: 10 6.687 1.956 0.441 0.415 0.556 0.111 CB 1.556 10 residues pruned to eliminate duplicates Z: 18 10.819 1.807 0.330 0.445 0.824 0.471 CB 1.404 33 residues pruned to eliminate duplicates Z: 6 4.566 1.436 0.544 0.299 1.000 0.400 O 1.153 Z: 6 4.470 1.644 0.447 0.287 0.800 0.400 O 1.334 6 residues pruned to eliminate duplicates Z: 17 6.057 1.864 0.014 0.361 0.750 0.688 CB 1.240 23 residues pruned to eliminate duplicates Z: 15 6.052 1.896 -0.009 0.373 0.714 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 17 7.303 1.827 -0.008 0.523 0.750 0.750 CB 1.312 17 residues pruned to eliminate duplicates Z: 15 6.598 1.893 -0.016 0.453 0.714 0.571 CB 1.390 15 residues pruned to eliminate duplicates Z: 7 5.065 1.765 0.289 0.399 0.833 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 31 16.938 1.888 0.552 0.489 0.867 0.633 CB 1.231 31 residues pruned to eliminate duplicates Z: 14 11.542 1.898 0.572 0.565 1.000 0.462 CB 1.007 14 residues pruned to eliminate duplicates Z: 19 9.866 1.819 0.303 0.418 0.778 0.444 CB 1.374 19 residues pruned to eliminate duplicates Z: 14 12.673 1.898 0.452 0.513 0.923 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 13 11.044 1.941 0.405 0.457 1.000 0.417 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 9.053 1.727 0.533 0.430 0.846 0.538 CB 1.205 14 residues pruned to eliminate duplicates Z: 7 4.047 1.656 0.191 0.417 0.833 0.667 N 1.097 6 residues pruned to eliminate duplicates Z: 6 3.861 1.423 0.787 0.269 0.800 0.200 O 1.104 6 1.870 1.273 0.374 0.356 0.800 0.200 O 0.698 ? Z: 8 2.286 1.229 0.224 0.467 0.714 0.429 O 0.832 Z: 7 2.044 1.869 0.496 0.686 0.833 0.500 CB 0.302 7 residues pruned to eliminate duplicates 6 1.806 1.587 0.594 0.100 0.400 0.000 N 1.330 ? Z: 8 4.758 1.691 0.655 0.389 0.714 0.429 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 5.069 1.450 1.046 0.271 0.800 0.600 CB 1.238 Z: 6 5.639 1.632 0.534 0.335 1.000 0.800 O 1.206 Z: 6 3.007 1.529 0.186 0.229 0.800 0.400 CB 1.271 Z: 6 2.394 1.707 0.522 0.377 0.400 0.000 N 1.175 Z: 7 2.966 1.357 -0.052 0.635 1.000 0.833 CB 0.828 7 residues pruned to eliminate duplicates Z: 10 7.145 1.808 0.175 0.630 0.889 0.667 CB 1.116 10 residues pruned to eliminate duplicates Z: 14 7.948 1.759 0.422 0.368 0.846 0.615 CB 1.200 14 residues pruned to eliminate duplicates Z: 18 6.127 1.689 0.408 0.250 0.706 0.353 CB 1.181 18 residues pruned to eliminate duplicates Z: 15 6.358 1.509 0.679 0.324 0.714 0.214 N 1.139 Z: 8 2.893 1.451 0.474 0.370 0.714 0.429 CB 0.823 8 residues pruned to eliminate duplicates Z: 16 6.340 1.749 0.440 0.503 0.867 0.467 CB 0.748 4 residues pruned to eliminate duplicates Z: 6 4.035 1.457 0.253 0.474 1.000 1.000 CB 1.015 Z: 7 5.621 1.615 0.411 0.531 0.833 0.333 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 3.283 1.643 0.190 0.247 0.800 0.400 CB 1.256 4 residues pruned to eliminate duplicates Z: 6 3.330 1.536 0.883 0.340 0.800 0.400 N 0.766 6 residues pruned to eliminate duplicates Z: 23 11.611 1.860 0.686 0.535 0.773 0.409 CB 0.987 23 residues pruned to eliminate duplicates Z: 16 8.418 1.823 0.604 0.370 0.867 0.533 CB 0.985 16 residues pruned to eliminate duplicates Z: 11 8.518 1.900 0.640 0.432 1.000 0.500 CB 0.928 11 residues pruned to eliminate duplicates Z: 10 8.186 1.911 0.365 0.437 0.889 0.444 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 7.059 1.928 0.443 0.435 0.900 0.700 CB 0.954 11 residues pruned to eliminate duplicates Z: 23 13.154 1.885 0.523 0.440 0.909 0.500 CB 1.143 23 residues pruned to eliminate duplicates Z: 29 12.210 1.845 0.477 0.355 0.857 0.393 CB 1.156 29 residues pruned to eliminate duplicates 6 0.881 1.586 -0.040 0.128 0.400 0.200 CB 1.030 ? Z: 6 3.208 1.648 0.017 0.420 0.800 0.800 CB 1.164 Z: 6 3.794 1.276 0.802 0.237 1.000 0.200 N 1.001 4 residues pruned to eliminate duplicates 480 residues left after pruning, divided into chains as follows: A: 10 B: 12 C: 18 D: 7 E: 12 F: 10 G: 11 H: 9 I: 9 J: 10 K: 38 L: 10 M: 14 N: 20 O: 27 P: 39 Q: 7 R: 14 S: 19 T: 7 U: 20 V: 7 W: 58 X: 26 Y: 24 Z: 7 Z: 6 Z: 29 CC for partial structure against native data = 34.94 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.750, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.877, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.891, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.900, Connect. = 0.814 for dens.mod. cycle 5 = 0.300, Contrast = 0.902, Connect. = 0.815 for dens.mod. cycle 6 = 0.300, Contrast = 0.904, Connect. = 0.816 for dens.mod. cycle 7 = 0.300, Contrast = 0.903, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.901, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.899, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2496 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 574 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.031 1.987 0.350 0.408 0.714 0.429 CB 1.093 B: 15 23.441 2.028 0.702 0.935 0.929 0.929 CB 1.362 C: 12 7.647 1.839 0.567 0.560 0.818 0.636 CB 0.922 D: 19 23.721 2.009 0.613 0.892 0.944 0.833 CB 1.313 E: 8 7.425 2.034 0.175 0.580 0.714 0.571 CB 1.523 F: 9 17.462 2.033 0.736 0.730 0.875 0.750 CB 1.625 G: 19 13.119 1.982 0.625 0.315 0.778 0.444 CB 1.515 H: 14 10.785 1.986 0.699 0.235 0.923 0.385 CB 1.307 14 residues pruned to eliminate duplicates I: 10 6.344 2.065 -0.013 0.438 0.778 0.556 CB 1.422 J: 18 21.461 2.095 0.631 0.862 0.941 0.882 CB 1.188 14 residues pruned to eliminate duplicates K: 41 20.125 1.867 0.546 0.518 0.850 0.575 CB 1.274 L: 8 6.565 1.938 0.758 0.255 0.714 0.286 CB 1.351 8 residues pruned to eliminate duplicates M: 17 24.007 1.975 0.606 0.891 1.000 0.875 CB 1.360 N: 11 8.486 1.885 0.280 0.388 0.900 0.500 CB 1.391 O: 41 18.781 1.864 0.580 0.506 0.825 0.600 CB 1.216 P: 7 7.784 2.132 0.023 0.489 1.000 0.667 CB 1.474 5 residues pruned to eliminate duplicates Q: 9 9.254 1.867 0.512 0.557 0.875 0.625 CB 1.254 R: 19 24.420 2.106 0.605 0.901 0.944 0.889 CB 1.287 19 residues pruned to eliminate duplicates S: 11 7.310 1.806 0.502 0.381 0.700 0.500 CB 1.382 T: 7 5.155 1.952 0.232 0.510 0.667 0.500 N 1.299 7 residues pruned to eliminate duplicates U: 12 13.684 1.960 0.633 0.643 1.000 0.727 CB 1.127 V: 9 4.463 1.884 0.589 0.308 0.500 0.375 CB 1.305 9 residues pruned to eliminate duplicates W: 14 13.311 2.018 0.662 0.478 0.769 0.462 CB 1.464 X: 14 18.725 2.018 0.913 0.563 0.846 0.769 CB 1.496 13 residues pruned to eliminate duplicates Y: 17 25.796 1.978 1.062 0.912 0.938 0.812 CB 1.194 17 residues pruned to eliminate duplicates Z: 7 6.802 1.875 0.482 0.558 0.833 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 36 18.667 1.941 0.479 0.513 0.829 0.543 CB 1.310 20 residues pruned to eliminate duplicates Z: 12 10.453 1.959 0.460 0.516 0.909 0.727 CB 1.193 Z: 23 17.821 1.865 0.399 0.891 0.955 0.864 CB 1.097 Z: 11 18.246 2.014 0.529 0.719 1.000 0.600 CB 1.537 7 residues pruned to eliminate duplicates Z: 8 11.099 2.022 0.642 0.430 0.857 0.571 CB 1.585 9 residues pruned to eliminate duplicates Z: 10 10.867 2.077 0.293 0.534 0.889 0.556 CB 1.467 Z: 10 9.563 1.866 0.833 0.565 0.778 0.667 CB 1.125 9 residues pruned to eliminate duplicates Z: 18 14.779 1.816 0.405 0.920 1.000 0.882 CB 0.989 Z: 16 12.394 1.927 0.477 0.394 0.867 0.467 CB 1.450 16 residues pruned to eliminate duplicates Z: 23 16.755 1.806 0.641 0.850 0.955 0.955 CB 0.935 24 residues pruned to eliminate duplicates Z: 24 16.768 1.959 0.522 0.501 0.870 0.522 CB 1.348 24 residues pruned to eliminate duplicates Z: 18 20.248 1.875 0.678 0.833 0.941 0.824 CB 1.244 18 residues pruned to eliminate duplicates Z: 17 6.250 1.846 0.167 0.290 0.750 0.438 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 14.540 2.130 0.328 0.580 1.000 0.667 CB 1.586 10 residues pruned to eliminate duplicates Z: 16 19.242 1.956 0.747 0.893 1.000 0.600 CB 1.044 16 residues pruned to eliminate duplicates Z: 17 24.107 2.013 0.558 0.919 1.000 0.812 CB 1.355 17 residues pruned to eliminate duplicates Z: 15 21.120 1.964 0.677 0.833 1.000 0.857 CB 1.286 15 residues pruned to eliminate duplicates Z: 14 11.250 1.937 0.601 0.477 0.769 0.615 CB 1.339 Z: 19 25.925 2.001 0.784 0.925 1.000 0.889 CB 1.201 19 residues pruned to eliminate duplicates Z: 13 5.114 1.870 0.478 0.197 0.583 0.250 CB 1.313 13 residues pruned to eliminate duplicates Z: 18 22.553 1.969 0.483 0.897 1.000 0.824 CB 1.342 18 residues pruned to eliminate duplicates Z: 17 19.503 1.844 0.641 0.909 1.000 0.688 CB 1.143 Z: 37 15.749 1.951 0.444 0.429 0.833 0.528 CB 1.204 37 residues pruned to eliminate duplicates Z: 15 14.456 1.765 0.686 0.674 0.929 0.786 CB 1.191 Z: 6 9.383 1.749 0.341 0.867 1.000 0.800 O 1.309 6 residues pruned to eliminate duplicates Z: 6 2.170 1.563 0.109 0.294 0.600 0.600 CB 1.175 Z: 15 8.814 1.889 0.363 0.449 0.786 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 10 6.172 1.952 0.360 0.339 0.667 0.556 CB 1.385 Z: 19 30.524 2.101 1.035 0.919 1.000 0.944 CB 1.186 19 residues pruned to eliminate duplicates Z: 16 15.071 1.773 0.895 0.927 0.933 0.533 CB 0.870 16 residues pruned to eliminate duplicates Z: 8 6.882 1.730 0.288 0.378 1.000 0.286 CB 1.329 Z: 12 8.006 1.862 0.256 0.848 1.000 0.818 CB 0.766 12 residues pruned to eliminate duplicates Z: 35 14.447 1.949 0.448 0.375 0.794 0.441 CB 1.263 16 residues pruned to eliminate duplicates Z: 9 9.276 1.997 0.720 0.558 0.625 0.500 CB 1.445 9 residues pruned to eliminate duplicates Z: 12 8.432 1.920 0.426 0.497 0.727 0.455 CB 1.280 12 residues pruned to eliminate duplicates Z: 20 23.810 1.872 0.919 0.887 0.947 0.632 CB 1.157 20 residues pruned to eliminate duplicates Z: 8 9.601 1.849 0.774 0.652 0.714 0.714 CB 1.345 8 residues pruned to eliminate duplicates Z: 41 22.728 1.871 0.532 0.490 0.925 0.550 CB 1.370 28 residues pruned to eliminate duplicates Z: 18 8.270 1.886 0.267 0.415 0.765 0.588 CB 1.199 28 residues pruned to eliminate duplicates Z: 19 8.781 1.736 0.275 0.407 0.889 0.333 CB 1.160 16 residues pruned to eliminate duplicates Z: 19 10.910 1.956 0.299 0.435 0.889 0.556 CB 1.217 19 residues pruned to eliminate duplicates Z: 20 22.275 1.945 0.536 0.914 1.000 0.789 CB 1.210 20 residues pruned to eliminate duplicates Z: 11 7.147 1.971 0.440 0.288 0.700 0.400 CB 1.444 11 residues pruned to eliminate duplicates Z: 14 11.598 1.734 0.750 0.446 1.000 0.538 CB 1.120 22 residues pruned to eliminate duplicates Z: 9 8.982 1.938 0.177 0.634 0.875 0.750 CB 1.402 9 residues pruned to eliminate duplicates Z: 13 8.704 1.698 0.552 0.479 1.000 0.750 CB 0.974 Z: 20 14.146 1.917 0.597 0.661 0.895 0.737 CB 1.021 31 residues pruned to eliminate duplicates Z: 6 5.091 1.889 0.936 0.557 0.800 0.400 CB 0.737 6 residues pruned to eliminate duplicates Z: 20 13.558 1.948 0.828 0.439 0.789 0.474 CB 1.179 20 residues pruned to eliminate duplicates Z: 17 13.412 1.922 0.712 0.533 0.812 0.500 CB 1.214 18 residues pruned to eliminate duplicates Z: 14 12.770 1.821 0.834 0.524 0.769 0.615 CB 1.346 13 residues pruned to eliminate duplicates Z: 8 9.276 2.025 0.253 0.777 0.857 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 27 14.660 1.828 0.602 0.434 0.846 0.654 CB 1.241 27 residues pruned to eliminate duplicates Z: 24 14.363 2.012 0.425 0.377 0.826 0.609 CB 1.442 20 residues pruned to eliminate duplicates Z: 10 4.357 1.943 0.286 0.534 0.889 0.667 CB 0.632 Z: 11 7.468 1.723 0.313 0.414 0.800 0.500 CB 1.428 Z: 10 7.209 2.008 0.246 0.408 0.778 0.333 CB 1.360 10 residues pruned to eliminate duplicates Z: 11 13.742 1.928 0.571 0.535 0.900 0.500 CB 1.540 11 residues pruned to eliminate duplicates Z: 15 6.013 1.889 0.138 0.326 0.714 0.500 CB 1.267 15 residues pruned to eliminate duplicates Z: 12 8.437 1.840 0.607 0.483 0.818 0.636 CB 1.070 12 residues pruned to eliminate duplicates Z: 7 6.589 2.030 0.380 0.694 0.833 0.833 CB 0.965 10 residues pruned to eliminate duplicates Z: 17 20.113 1.875 1.032 0.897 0.938 0.688 CB 1.008 17 residues pruned to eliminate duplicates Z: 21 8.925 1.723 0.302 0.402 0.800 0.500 CB 1.232 Z: 7 4.231 1.714 0.922 0.407 0.500 0.500 CB 1.156 Z: 8 5.265 1.755 0.481 0.459 0.571 0.429 CB 1.397 Z: 35 18.082 1.987 0.505 0.479 0.853 0.529 CB 1.242 35 residues pruned to eliminate duplicates Z: 8 7.470 1.900 0.343 0.544 0.714 0.571 CB 1.484 Z: 11 8.580 1.866 0.372 0.506 0.900 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 16 14.274 1.773 0.802 0.688 0.867 0.733 CB 1.121 13 residues pruned to eliminate duplicates Z: 14 10.973 1.858 0.706 0.599 0.769 0.615 CB 1.135 14 residues pruned to eliminate duplicates Z: 9 5.823 1.869 0.347 0.340 0.750 0.500 CB 1.299 Z: 12 14.201 1.861 0.621 0.721 0.909 0.909 CB 1.279 12 residues pruned to eliminate duplicates Z: 14 12.225 1.786 0.460 0.711 0.923 0.769 CB 1.163 14 residues pruned to eliminate duplicates Z: 12 5.749 1.989 0.167 0.381 0.818 0.545 CB 1.036 12 residues pruned to eliminate duplicates Z: 6 2.664 1.461 0.709 0.357 0.800 0.600 N 0.696 Z: 17 29.997 2.094 1.085 0.901 1.000 0.562 CB 1.226 17 residues pruned to eliminate duplicates Z: 12 7.209 1.735 0.651 0.377 0.818 0.455 CB 1.058 Z: 17 26.556 2.118 0.966 0.921 1.000 0.938 CB 1.122 17 residues pruned to eliminate duplicates Z: 16 14.506 1.893 0.496 0.612 1.000 0.533 CB 1.190 16 residues pruned to eliminate duplicates Z: 9 11.347 1.879 0.236 0.659 1.000 0.625 CB 1.490 9 residues pruned to eliminate duplicates Z: 9 7.326 1.766 0.180 0.528 1.000 0.625 CB 1.209 7 1.275 1.306 0.869 0.388 0.667 0.167 O 0.360 ? Z: 17 6.135 1.648 0.353 0.328 0.812 0.375 CB 1.023 Z: 21 21.622 1.993 0.901 0.873 0.900 0.650 CB 1.033 22 residues pruned to eliminate duplicates Z: 15 5.348 1.828 0.402 0.289 0.571 0.571 CB 1.237 15 residues pruned to eliminate duplicates Z: 8 10.371 2.091 0.277 0.624 0.857 0.714 CB 1.525 8 residues pruned to eliminate duplicates Z: 8 11.706 1.966 0.398 0.654 1.000 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 6 4.598 1.480 0.488 0.283 1.000 0.800 CA 1.192 Z: 34 18.467 1.837 0.765 0.476 0.818 0.636 CB 1.242 34 residues pruned to eliminate duplicates Z: 13 16.140 1.864 0.750 0.765 0.917 0.917 CB 1.232 13 residues pruned to eliminate duplicates Z: 7 5.022 1.594 0.506 0.471 1.000 0.333 CB 0.881 Z: 20 11.913 1.846 0.315 0.453 0.895 0.421 CB 1.320 17 residues pruned to eliminate duplicates Z: 7 5.915 1.830 0.266 0.464 0.833 0.667 CB 1.298 7 residues pruned to eliminate duplicates Z: 8 6.424 1.862 0.610 0.669 0.857 0.714 CB 0.808 4 residues pruned to eliminate duplicates Z: 7 3.912 1.779 0.341 0.398 0.833 0.667 CB 0.894 7 residues pruned to eliminate duplicates Z: 18 15.424 1.892 0.509 0.411 1.000 0.588 CB 1.439 18 residues pruned to eliminate duplicates Z: 11 5.796 1.647 0.549 0.350 0.700 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 17 26.212 1.990 0.722 0.923 1.000 0.938 CB 1.344 17 residues pruned to eliminate duplicates Z: 7 3.338 1.047 0.729 0.541 1.000 0.667 N 0.723 7 residues pruned to eliminate duplicates Z: 11 5.656 1.708 0.324 0.534 0.800 0.600 CB 0.956 9 residues pruned to eliminate duplicates Z: 12 9.181 1.978 0.516 0.445 1.000 0.727 CB 0.977 12 residues pruned to eliminate duplicates Z: 8 11.846 1.879 0.275 0.698 1.000 0.714 N 1.560 4 residues pruned to eliminate duplicates Z: 19 13.247 1.810 1.059 0.893 1.000 0.611 CB 0.602 15 residues pruned to eliminate duplicates Z: 6 5.638 1.610 0.819 0.570 0.600 0.600 N 1.341 7 residues pruned to eliminate duplicates Z: 16 19.289 1.882 0.523 0.772 1.000 0.867 CB 1.366 14 residues pruned to eliminate duplicates Z: 8 8.001 1.850 0.313 0.595 0.857 0.857 CB 1.327 Z: 13 5.300 1.991 -0.059 0.363 0.833 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 7 5.271 1.820 0.221 0.625 1.000 0.833 CB 0.861 Z: 33 16.548 1.950 0.479 0.444 0.844 0.438 CB 1.273 62 residues pruned to eliminate duplicates Z: 20 23.370 1.932 0.784 0.868 1.000 0.684 CB 1.137 20 residues pruned to eliminate duplicates Z: 7 5.482 1.610 0.434 0.448 0.833 0.500 O 1.227 7 residues pruned to eliminate duplicates Z: 11 8.160 1.740 0.413 0.499 0.900 0.800 CB 1.167 11 residues pruned to eliminate duplicates Z: 19 22.340 1.819 0.742 0.808 0.944 0.722 CB 1.345 19 residues pruned to eliminate duplicates Z: 14 11.847 1.812 0.689 0.569 0.923 0.692 CB 1.088 14 residues pruned to eliminate duplicates Z: 14 13.424 1.881 0.557 0.634 0.923 0.769 CB 1.214 14 residues pruned to eliminate duplicates Z: 12 7.844 1.837 0.416 0.612 0.818 0.545 CB 0.999 12 residues pruned to eliminate duplicates Z: 10 11.385 1.765 0.736 0.515 1.000 0.556 CB 1.220 Z: 8 8.690 1.776 0.566 0.867 1.000 0.857 CB 0.864 Z: 24 9.083 1.732 0.403 0.326 0.783 0.565 CB 1.206 23 residues pruned to eliminate duplicates Z: 9 4.432 1.920 0.113 0.386 0.750 0.500 CB 1.103 Z: 11 7.420 1.785 0.287 0.593 0.900 0.400 N 1.038 Z: 19 20.191 2.019 0.591 0.879 0.944 0.722 CB 1.138 19 residues pruned to eliminate duplicates Z: 11 7.481 1.730 0.356 0.722 0.800 0.500 CB 1.031 11 residues pruned to eliminate duplicates Z: 8 8.606 1.765 0.656 0.597 0.857 0.714 CB 1.184 Z: 31 15.069 1.968 0.403 0.513 0.867 0.567 CB 1.135 31 residues pruned to eliminate duplicates Z: 11 5.257 1.750 0.420 0.492 0.700 0.600 CB 0.963 11 residues pruned to eliminate duplicates Z: 6 4.060 1.295 0.627 0.564 0.800 0.600 N 1.012 Z: 9 6.344 2.034 0.158 0.357 0.750 0.375 CB 1.482 9 residues pruned to eliminate duplicates Z: 9 4.867 1.531 0.664 0.311 0.750 0.375 CB 1.111 Z: 13 15.942 1.822 0.762 0.771 1.000 1.000 CB 1.128 13 residues pruned to eliminate duplicates Z: 9 4.254 2.023 0.527 0.888 1.000 0.750 CB 0.351 9 residues pruned to eliminate duplicates Z: 9 4.802 1.723 0.449 0.199 0.750 0.375 N 1.298 Z: 9 2.128 1.524 -0.119 0.275 0.625 0.375 CB 1.156 Z: 7 10.673 1.828 0.393 0.606 1.000 0.833 CB 1.548 Z: 7 3.647 1.778 0.284 0.328 0.667 0.333 N 1.182 Z: 19 10.753 1.873 0.793 0.407 0.778 0.556 CB 1.069 19 residues pruned to eliminate duplicates Z: 17 8.884 1.862 0.528 0.237 0.938 0.375 CB 1.129 17 residues pruned to eliminate duplicates Z: 15 6.863 1.784 0.367 0.431 0.857 0.714 CB 0.942 15 residues pruned to eliminate duplicates Z: 35 18.170 1.978 0.347 0.635 0.912 0.618 CB 1.131 35 residues pruned to eliminate duplicates Z: 8 4.581 1.752 0.094 0.586 0.857 0.714 CB 0.971 7 residues pruned to eliminate duplicates Z: 14 16.829 1.980 0.596 0.746 0.923 0.846 CB 1.285 14 residues pruned to eliminate duplicates Z: 19 6.353 1.871 0.001 0.336 0.833 0.500 CB 1.147 19 residues pruned to eliminate duplicates Z: 17 22.451 1.898 0.726 0.884 1.000 0.688 CB 1.238 18 residues pruned to eliminate duplicates Z: 9 5.314 1.681 0.641 0.197 0.750 0.375 CB 1.304 Z: 30 14.093 1.864 0.475 0.371 0.793 0.517 CB 1.377 25 residues pruned to eliminate duplicates Z: 19 9.771 1.822 0.416 0.369 0.722 0.444 CB 1.422 40 residues pruned to eliminate duplicates Z: 39 16.771 1.936 0.491 0.451 0.789 0.632 CB 1.255 39 residues pruned to eliminate duplicates Z: 29 14.935 1.842 0.443 0.441 0.857 0.536 CB 1.317 29 residues pruned to eliminate duplicates Z: 40 15.796 1.897 0.485 0.595 0.821 0.590 CB 1.000 34 residues pruned to eliminate duplicates Z: 10 9.101 1.942 0.388 0.622 0.778 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 12 13.676 1.956 0.441 0.907 1.000 1.000 CB 1.040 12 residues pruned to eliminate duplicates Z: 8 6.234 1.792 0.137 0.518 0.857 0.714 CB 1.326 7 residues pruned to eliminate duplicates Z: 14 11.567 1.875 0.470 0.551 0.923 0.462 CB 1.199 14 residues pruned to eliminate duplicates Z: 10 7.738 1.972 0.706 0.383 0.667 0.444 CB 1.303 Z: 6 4.312 1.713 0.341 0.645 0.800 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 19 19.225 1.809 0.831 0.830 0.889 0.556 CB 1.157 19 residues pruned to eliminate duplicates Z: 18 16.352 1.964 0.691 0.516 0.882 0.647 CB 1.332 18 residues pruned to eliminate duplicates Z: 11 6.496 1.697 0.550 0.320 0.800 0.600 CB 1.190 11 residues pruned to eliminate duplicates Z: 12 6.341 1.868 0.490 0.391 0.727 0.545 CB 1.060 12 residues pruned to eliminate duplicates Z: 18 12.447 1.749 0.485 0.509 0.941 0.647 CB 1.224 18 residues pruned to eliminate duplicates Z: 14 15.878 1.890 0.815 0.435 0.923 0.385 CB 1.487 Z: 11 6.898 1.679 0.198 0.614 1.000 0.700 CB 0.974 11 residues pruned to eliminate duplicates Z: 19 8.819 1.843 0.235 0.429 0.722 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 9 7.075 1.907 0.383 0.462 0.750 0.625 CB 1.314 Z: 7 2.604 1.581 0.420 0.330 0.667 0.500 CB 0.856 Z: 21 7.081 1.844 0.500 0.248 0.650 0.350 CB 1.178 21 residues pruned to eliminate duplicates Z: 33 16.441 1.905 0.620 0.471 0.875 0.625 CB 1.108 33 residues pruned to eliminate duplicates Z: 16 14.729 1.946 0.648 0.414 0.867 0.667 CB 1.497 16 residues pruned to eliminate duplicates Z: 19 9.233 1.774 0.463 0.360 0.778 0.389 CB 1.253 11 residues pruned to eliminate duplicates Z: 27 18.310 1.857 0.544 0.554 0.846 0.654 CB 1.403 27 residues pruned to eliminate duplicates Z: 15 6.817 1.640 0.368 0.333 0.786 0.357 CB 1.241 Z: 20 5.730 1.775 0.462 0.244 0.579 0.263 CB 1.177 Z: 14 10.054 1.740 0.597 0.379 0.769 0.538 O 1.484 5 residues pruned to eliminate duplicates Z: 13 14.731 1.850 0.619 0.638 0.917 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 28 19.985 1.875 0.542 0.622 0.889 0.815 CB 1.334 28 residues pruned to eliminate duplicates Z: 8 9.495 1.854 0.239 0.737 1.000 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 20 21.434 1.886 0.612 0.891 1.000 0.842 CB 1.162 20 residues pruned to eliminate duplicates Z: 7 2.029 1.598 -0.146 0.383 0.667 0.500 CB 1.031 Z: 18 20.887 1.898 0.637 0.867 0.941 0.765 CB 1.267 18 residues pruned to eliminate duplicates Z: 8 5.415 1.756 0.126 0.438 0.857 0.571 CB 1.287 5 residues pruned to eliminate duplicates Z: 13 22.457 2.131 0.793 0.875 0.917 0.583 CB 1.346 13 residues pruned to eliminate duplicates Z: 22 24.879 1.928 1.044 0.753 0.905 0.571 CB 1.216 22 residues pruned to eliminate duplicates Z: 10 4.301 1.583 0.284 0.221 0.778 0.222 CB 1.258 Z: 21 8.601 1.878 0.210 0.409 0.800 0.600 CB 1.164 21 residues pruned to eliminate duplicates Z: 27 17.462 1.752 0.667 0.505 0.923 0.731 CB 1.265 27 residues pruned to eliminate duplicates Z: 10 6.631 1.711 0.272 0.756 1.000 0.889 CB 0.809 Z: 7 3.832 1.713 0.823 0.234 0.500 0.333 O 1.365 Z: 19 12.273 1.750 0.730 0.524 0.778 0.389 CB 1.200 19 residues pruned to eliminate duplicates Z: 9 5.338 1.695 0.016 0.693 1.000 0.625 CB 0.918 Z: 6 10.603 1.861 0.473 0.865 0.800 0.600 CB 1.584 6 residues pruned to eliminate duplicates Z: 7 3.829 1.719 0.229 0.380 0.667 0.333 O 1.261 7 residues pruned to eliminate duplicates Z: 22 12.398 1.887 0.389 0.467 0.857 0.524 CB 1.246 22 residues pruned to eliminate duplicates Z: 14 8.410 1.814 0.126 0.504 0.846 0.462 CB 1.344 14 residues pruned to eliminate duplicates Z: 6 2.712 1.319 0.798 0.520 0.600 0.200 CB 0.836 Z: 9 6.458 1.876 0.130 0.431 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 21 8.185 1.661 0.535 0.409 0.650 0.450 CB 1.215 20 residues pruned to eliminate duplicates Z: 7 4.526 1.837 -0.153 0.584 1.000 0.500 CB 1.095 7 residues pruned to eliminate duplicates Z: 16 10.342 1.849 0.553 0.514 0.800 0.467 CB 1.146 16 residues pruned to eliminate duplicates Z: 8 2.288 1.602 0.074 0.227 0.714 0.429 CB 0.967 Z: 29 19.065 1.820 0.602 0.542 0.893 0.643 CB 1.328 29 residues pruned to eliminate duplicates Z: 23 21.957 2.021 0.817 0.548 0.818 0.545 CB 1.486 28 residues pruned to eliminate duplicates Z: 12 9.435 1.870 0.526 0.427 0.727 0.364 CB 1.479 12 residues pruned to eliminate duplicates Z: 6 6.815 1.896 -0.003 0.660 1.000 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 6 5.327 1.539 0.126 0.652 1.000 0.400 N 1.194 Z: 12 12.240 1.710 0.588 0.636 0.909 0.909 N 1.315 18 residues pruned to eliminate duplicates Z: 11 17.143 1.902 0.460 0.845 1.000 0.900 CB 1.451 11 residues pruned to eliminate duplicates Z: 33 15.928 1.959 0.499 0.435 0.844 0.562 CB 1.215 33 residues pruned to eliminate duplicates Z: 17 7.663 1.649 0.480 0.273 0.750 0.375 CB 1.354 17 residues pruned to eliminate duplicates Z: 20 26.114 1.901 0.755 0.902 1.000 0.842 CB 1.280 20 residues pruned to eliminate duplicates Z: 10 13.544 1.898 0.920 0.888 1.000 1.000 CB 0.893 14 residues pruned to eliminate duplicates 7 1.151 1.607 0.895 0.450 0.833 0.333 CB 0.195 ? Z: 24 13.862 1.959 0.398 0.435 0.826 0.565 CB 1.368 24 residues pruned to eliminate duplicates Z: 7 4.009 1.588 0.393 0.571 0.833 0.667 CB 0.829 7 residues pruned to eliminate duplicates Z: 12 6.889 1.869 0.363 0.808 0.818 0.727 CB 0.761 12 residues pruned to eliminate duplicates Z: 7 3.595 1.723 0.084 0.342 0.833 0.500 CB 1.119 Z: 10 6.269 1.758 0.190 0.602 0.889 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 7 2.034 1.677 -0.140 0.352 0.667 0.333 CB 1.014 7 residues pruned to eliminate duplicates Z: 7 4.373 1.558 0.247 0.365 0.833 0.500 N 1.274 Z: 12 10.588 1.714 0.373 0.674 0.909 0.909 CB 1.271 22 residues pruned to eliminate duplicates Z: 17 24.713 1.930 1.020 0.869 1.000 0.562 CB 1.157 17 residues pruned to eliminate duplicates Z: 8 5.146 1.708 0.395 0.452 0.714 0.714 CB 1.201 Z: 6 4.240 1.798 0.415 0.473 0.600 0.400 CB 1.278 6 residues pruned to eliminate duplicates Z: 7 5.044 1.847 0.199 0.396 0.833 0.333 CB 1.245 4 residues pruned to eliminate duplicates Z: 10 3.785 1.838 0.519 0.532 0.778 0.667 CB 0.563 Z: 15 10.611 1.925 0.103 0.529 1.000 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 28 18.141 1.835 0.641 0.561 0.852 0.667 CB 1.283 28 residues pruned to eliminate duplicates 6 1.985 1.474 0.557 0.298 0.600 0.400 N 0.807 ? Z: 27 21.162 1.853 0.741 0.611 0.846 0.692 CB 1.369 27 residues pruned to eliminate duplicates Z: 6 11.475 1.706 1.011 0.818 0.800 0.800 O 1.418 14 residues pruned to eliminate duplicates Z: 13 6.556 1.767 0.473 0.398 0.750 0.417 CB 1.079 Z: 14 9.457 1.739 0.395 0.516 0.846 0.538 CB 1.258 12 residues pruned to eliminate duplicates Z: 14 8.278 1.821 0.219 0.438 0.846 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 6 2.177 1.465 0.393 0.439 0.400 0.400 O 1.269 Z: 24 9.675 1.834 0.314 0.421 0.783 0.391 CB 1.162 24 residues pruned to eliminate duplicates Z: 15 11.932 1.778 0.500 0.459 0.929 0.500 CB 1.342 15 residues pruned to eliminate duplicates 6 1.983 1.301 0.398 0.649 0.600 0.400 N 0.708 ? Z: 13 17.829 2.036 0.756 0.576 0.917 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 6 5.469 1.758 0.191 0.634 0.800 0.800 CB 1.288 Z: 8 3.489 1.827 0.178 0.252 0.714 0.429 CB 1.142 7 residues pruned to eliminate duplicates Z: 29 11.847 1.684 0.665 0.405 0.857 0.643 CB 1.029 29 residues pruned to eliminate duplicates Z: 24 15.672 1.814 0.647 0.529 0.957 0.739 CB 1.111 24 residues pruned to eliminate duplicates Z: 18 11.305 1.724 0.392 0.467 1.000 0.471 CB 1.181 12 residues pruned to eliminate duplicates Z: 7 2.498 1.819 -0.024 0.130 0.667 0.333 N 1.367 Z: 11 4.735 1.973 0.126 0.545 0.800 0.500 CB 0.807 Z: 9 2.979 1.676 0.336 0.187 0.625 0.375 CB 1.096 Z: 14 6.572 1.668 0.503 0.310 0.692 0.385 CB 1.295 14 residues pruned to eliminate duplicates Z: 17 19.998 1.890 0.584 0.911 1.000 0.875 CB 1.184 17 residues pruned to eliminate duplicates Z: 16 8.876 1.988 0.183 0.474 0.800 0.600 CB 1.251 16 residues pruned to eliminate duplicates Z: 11 6.820 1.755 0.137 0.594 0.800 0.600 N 1.235 Z: 7 6.248 1.707 0.591 0.654 0.833 0.667 CB 0.977 Z: 9 5.195 1.713 0.677 0.605 0.750 0.500 CB 0.772 8 residues pruned to eliminate duplicates Z: 14 10.334 1.873 0.613 0.454 0.769 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 12 3.594 1.811 0.257 0.409 0.545 0.455 CB 0.960 12 residues pruned to eliminate duplicates Z: 8 9.364 1.705 0.315 0.747 1.000 0.571 CB 1.266 9 residues pruned to eliminate duplicates Z: 28 10.763 1.814 0.622 0.300 0.704 0.407 CB 1.252 28 residues pruned to eliminate duplicates Z: 10 3.600 1.700 0.485 0.196 0.556 0.444 N 1.230 10 residues pruned to eliminate duplicates Z: 14 6.931 1.743 0.368 0.516 0.692 0.615 CB 1.146 10 residues pruned to eliminate duplicates Z: 17 10.521 1.729 0.719 0.366 0.875 0.312 CB 1.167 Z: 18 11.585 1.811 0.518 0.502 0.882 0.529 CB 1.156 14 residues pruned to eliminate duplicates Z: 12 10.366 1.890 0.438 0.548 0.909 0.727 CB 1.207 12 residues pruned to eliminate duplicates Z: 17 14.091 1.988 0.670 0.585 0.875 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 6 2.067 1.583 0.168 0.570 0.800 0.600 CB 0.584 Z: 11 9.653 1.814 0.763 0.395 0.800 0.600 N 1.332 11 residues pruned to eliminate duplicates Z: 12 7.995 1.863 0.581 0.540 0.727 0.727 CB 1.082 12 residues pruned to eliminate duplicates Z: 6 2.999 1.688 -0.339 0.771 1.000 0.800 CB 0.946 Z: 8 4.776 1.566 0.304 0.604 1.000 0.571 CB 0.800 Z: 7 6.360 1.951 0.387 0.365 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 6 3.971 1.697 0.251 0.510 0.600 0.600 O 1.380 Z: 8 5.596 1.661 0.244 0.421 0.857 0.429 N 1.297 8 residues pruned to eliminate duplicates Z: 9 4.189 1.608 0.196 0.324 0.750 0.625 CB 1.247 Z: 13 12.791 1.863 0.440 0.596 1.000 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 8 4.226 1.725 0.851 0.333 0.714 0.286 CB 0.841 Z: 14 6.894 1.589 0.176 0.466 0.923 0.692 CB 1.147 11 residues pruned to eliminate duplicates Z: 6 2.529 1.303 0.354 0.491 0.800 0.800 O 0.809 Z: 6 3.605 1.746 0.352 0.382 0.600 0.600 O 1.291 6 residues pruned to eliminate duplicates Z: 10 3.747 1.717 0.244 0.220 0.667 0.667 CB 1.219 Z: 12 3.498 1.714 0.215 0.270 0.727 0.455 CB 0.904 Z: 13 10.855 1.907 0.581 0.525 0.750 0.500 CB 1.351 13 residues pruned to eliminate duplicates Z: 6 5.219 1.824 0.511 0.284 0.800 0.600 O 1.350 Z: 7 7.637 1.773 0.154 0.669 1.000 0.833 CB 1.304 Z: 6 3.938 1.691 0.287 0.449 0.800 0.600 CB 1.066 Z: 26 12.114 1.810 0.563 0.374 0.800 0.520 CB 1.225 20 residues pruned to eliminate duplicates Z: 6 2.569 1.420 0.387 0.373 0.800 0.400 CB 0.836 Z: 10 4.374 1.344 0.403 0.484 0.778 0.444 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 4.405 1.548 0.081 0.386 0.857 0.286 O 1.310 8 residues pruned to eliminate duplicates Z: 9 3.909 1.557 0.394 0.391 0.875 0.750 CB 0.816 Z: 16 6.115 1.661 0.525 0.306 0.733 0.333 CB 1.055 16 residues pruned to eliminate duplicates Z: 15 7.636 1.556 0.476 0.534 0.857 0.643 CB 1.003 15 residues pruned to eliminate duplicates Z: 7 3.228 1.662 0.497 0.340 0.667 0.500 CB 0.945 Z: 19 20.446 1.877 0.641 0.907 1.000 0.722 CB 1.112 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.823 1.766 0.165 0.460 0.800 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 10 6.327 1.809 0.226 0.400 0.889 0.556 CB 1.188 Z: 6 3.771 1.124 1.077 0.377 1.000 0.600 O 0.824 6 residues pruned to eliminate duplicates Z: 16 10.875 1.889 0.472 0.518 0.933 0.600 CB 1.063 16 residues pruned to eliminate duplicates Z: 14 11.625 1.895 0.616 0.543 0.846 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 8 4.007 1.407 0.636 0.486 1.000 0.714 CB 0.667 8 residues pruned to eliminate duplicates Z: 22 8.313 1.682 0.503 0.298 0.810 0.286 CB 1.112 22 residues pruned to eliminate duplicates Z: 13 8.314 1.889 0.523 0.403 0.833 0.333 CB 1.108 13 residues pruned to eliminate duplicates Z: 9 8.493 1.901 0.524 0.433 0.875 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 23 20.026 1.870 0.622 0.750 0.955 0.682 CB 1.179 15 residues pruned to eliminate duplicates Z: 18 21.012 1.928 0.565 0.871 0.941 0.824 CB 1.309 18 residues pruned to eliminate duplicates Z: 17 13.246 1.818 0.462 0.582 0.938 0.688 CB 1.228 17 residues pruned to eliminate duplicates Z: 14 20.741 2.029 0.713 0.771 0.923 0.615 CB 1.411 14 residues pruned to eliminate duplicates Z: 16 17.884 1.879 0.478 0.778 0.933 0.733 CB 1.394 16 residues pruned to eliminate duplicates Z: 26 17.765 1.838 0.641 0.651 0.880 0.560 CB 1.163 26 residues pruned to eliminate duplicates Z: 16 21.311 1.989 0.652 0.752 1.000 0.800 CB 1.338 16 residues pruned to eliminate duplicates Z: 27 17.338 1.809 0.673 0.593 0.808 0.500 CB 1.273 27 residues pruned to eliminate duplicates Z: 13 21.495 2.030 0.934 0.804 0.917 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 20 22.574 1.875 0.946 0.748 0.947 0.526 CB 1.200 20 residues pruned to eliminate duplicates Z: 14 23.078 2.000 0.976 0.747 1.000 0.769 CB 1.298 14 residues pruned to eliminate duplicates Z: 17 17.957 1.806 0.750 0.726 0.875 0.438 CB 1.323 17 residues pruned to eliminate duplicates Z: 20 18.582 1.895 0.701 0.757 0.895 0.421 CB 1.176 20 residues pruned to eliminate duplicates Z: 14 25.454 1.964 1.226 0.869 0.923 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 20 19.632 1.850 0.681 0.786 0.947 0.579 CB 1.189 20 residues pruned to eliminate duplicates Z: 20 19.861 1.944 0.699 0.633 0.842 0.474 CB 1.446 20 residues pruned to eliminate duplicates Z: 7 2.157 1.331 0.713 0.306 0.500 0.000 O 0.958 4 residues pruned to eliminate duplicates Z: 7 5.238 1.432 0.510 0.418 1.000 0.167 CB 1.077 7 residues pruned to eliminate duplicates Z: 12 7.580 1.970 0.309 0.374 0.727 0.545 CB 1.394 21 residues pruned to eliminate duplicates Z: 17 11.850 2.014 0.367 0.475 0.750 0.688 CB 1.473 13 residues pruned to eliminate duplicates Z: 8 8.375 1.797 0.369 0.461 0.857 0.571 O 1.563 8 residues pruned to eliminate duplicates Z: 13 10.423 2.032 0.507 0.406 0.833 0.417 CB 1.301 13 residues pruned to eliminate duplicates Z: 17 13.728 2.011 0.474 0.432 0.812 0.375 CB 1.529 17 residues pruned to eliminate duplicates Z: 17 14.690 2.013 0.560 0.434 0.812 0.500 CB 1.542 17 residues pruned to eliminate duplicates Z: 6 13.773 1.811 0.840 0.761 1.000 0.800 O 1.466 Z: 13 15.490 1.864 0.560 0.617 0.917 0.750 O 1.502 18 residues pruned to eliminate duplicates Z: 6 4.634 1.356 0.746 0.444 1.000 0.800 CA 0.927 6 residues pruned to eliminate duplicates Z: 9 7.086 1.774 0.471 0.608 0.875 0.750 CB 0.990 9 residues pruned to eliminate duplicates Z: 12 6.466 1.750 0.380 0.506 0.818 0.545 CB 0.981 12 residues pruned to eliminate duplicates Z: 12 7.014 1.705 0.222 0.536 0.909 0.545 CB 1.078 12 residues pruned to eliminate duplicates Z: 19 7.585 1.728 0.352 0.408 0.833 0.556 CB 1.011 19 residues pruned to eliminate duplicates Z: 6 2.325 1.319 0.128 0.302 1.000 0.600 CA 0.871 6 residues pruned to eliminate duplicates Z: 16 9.293 1.680 0.338 0.519 0.867 0.667 CB 1.209 9 residues pruned to eliminate duplicates Z: 6 5.631 1.421 0.547 0.487 1.000 1.000 N 1.161 6 residues pruned to eliminate duplicates Z: 11 12.144 1.801 0.463 0.663 0.900 0.800 CB 1.392 17 residues pruned to eliminate duplicates Z: 7 6.529 1.475 0.416 0.399 1.000 0.667 CB 1.420 7 residues pruned to eliminate duplicates Z: 10 15.320 1.876 0.535 0.784 1.000 1.000 CB 1.382 13 residues pruned to eliminate duplicates Z: 6 3.861 1.445 0.622 0.479 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 19 7.670 1.750 0.368 0.341 0.833 0.556 CB 1.077 19 residues pruned to eliminate duplicates Z: 13 8.730 1.892 0.481 0.457 0.917 0.750 CB 1.025 13 residues pruned to eliminate duplicates Z: 13 8.076 1.862 0.660 0.470 0.833 0.750 CB 0.933 13 residues pruned to eliminate duplicates Z: 18 9.447 1.862 0.473 0.409 0.706 0.471 CB 1.302 18 residues pruned to eliminate duplicates Z: 11 11.625 1.960 0.651 0.473 1.000 0.600 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 8.275 1.956 0.507 0.528 0.700 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 14 7.038 1.903 0.298 0.422 0.769 0.538 CB 1.114 14 residues pruned to eliminate duplicates Z: 11 11.727 1.855 0.487 0.630 0.900 0.700 CB 1.323 11 residues pruned to eliminate duplicates Z: 8 10.923 1.842 0.525 0.682 0.857 0.714 CB 1.451 19 residues pruned to eliminate duplicates Z: 6 7.811 1.530 0.959 0.614 1.000 0.600 CB 1.046 Z: 20 25.039 1.938 0.713 0.882 0.947 0.842 CB 1.322 20 residues pruned to eliminate duplicates Z: 15 22.036 1.966 0.504 0.887 1.000 0.857 CB 1.436 15 residues pruned to eliminate duplicates Z: 14 10.006 1.866 0.417 0.553 0.846 0.692 CB 1.177 14 residues pruned to eliminate duplicates Z: 12 12.282 1.993 0.454 0.723 0.818 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 20 10.944 1.783 0.487 0.426 0.789 0.421 CB 1.295 20 residues pruned to eliminate duplicates Z: 17 15.962 1.946 0.621 0.705 0.812 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 19 20.441 1.908 0.754 0.640 0.889 0.611 CB 1.421 19 residues pruned to eliminate duplicates Z: 19 24.249 2.017 0.696 0.843 1.000 0.722 CB 1.244 19 residues pruned to eliminate duplicates Z: 17 26.198 2.009 0.830 0.732 0.938 0.625 CB 1.543 17 residues pruned to eliminate duplicates Z: 18 17.903 1.990 0.606 0.860 0.882 0.706 CB 1.132 18 residues pruned to eliminate duplicates Z: 18 18.805 2.027 0.553 0.836 0.882 0.647 CB 1.229 18 residues pruned to eliminate duplicates Z: 16 20.649 2.010 0.813 0.842 0.800 0.533 CB 1.362 16 residues pruned to eliminate duplicates Z: 19 20.695 1.948 0.809 0.838 0.944 0.500 CB 1.096 18 residues pruned to eliminate duplicates Z: 17 27.443 2.032 0.779 0.913 1.000 0.625 CB 1.343 17 residues pruned to eliminate duplicates Z: 9 9.444 1.937 0.820 0.674 0.750 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 16 24.556 1.978 0.826 0.845 0.933 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 35 17.451 1.977 0.466 0.580 0.882 0.618 CB 1.083 39 residues pruned to eliminate duplicates Z: 8 7.204 1.574 0.778 0.347 0.857 0.286 O 1.340 8 residues pruned to eliminate duplicates Z: 14 8.554 2.031 0.097 0.409 0.923 0.385 CB 1.268 14 residues pruned to eliminate duplicates Z: 19 10.782 1.937 0.286 0.387 0.944 0.444 CB 1.218 19 residues pruned to eliminate duplicates Z: 17 9.279 2.021 0.264 0.351 0.875 0.438 CB 1.219 17 residues pruned to eliminate duplicates Z: 25 11.689 1.917 0.340 0.434 0.875 0.500 CB 1.137 23 residues pruned to eliminate duplicates Z: 6 2.610 1.478 0.032 0.384 0.800 0.600 N 1.083 6 residues pruned to eliminate duplicates Z: 42 26.834 2.004 0.684 0.642 0.854 0.561 CB 1.274 58 residues pruned to eliminate duplicates Z: 6 6.706 1.768 0.476 0.292 1.000 0.600 CA 1.452 5 residues pruned to eliminate duplicates Z: 6 3.001 1.221 0.791 0.377 0.800 0.600 O 0.875 6 1.217 1.402 0.354 0.196 0.400 0.200 O 1.030 ? Z: 6 3.246 1.519 0.355 0.515 0.600 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 19 11.225 1.878 0.496 0.379 0.778 0.556 CB 1.377 19 residues pruned to eliminate duplicates Z: 11 8.695 1.834 0.337 0.415 0.900 0.400 CB 1.361 16 residues pruned to eliminate duplicates Z: 7 4.345 1.533 0.680 0.382 1.000 0.333 CB 0.781 7 residues pruned to eliminate duplicates Z: 11 13.869 2.055 0.337 0.613 1.000 0.700 CB 1.434 11 residues pruned to eliminate duplicates Z: 13 16.495 2.016 0.515 0.493 1.000 0.583 CB 1.570 13 residues pruned to eliminate duplicates Z: 16 11.594 1.983 0.430 0.520 0.733 0.467 CB 1.411 16 residues pruned to eliminate duplicates Z: 10 15.455 2.079 0.512 0.670 0.889 0.889 CB 1.575 10 residues pruned to eliminate duplicates Z: 6 9.420 1.977 0.612 0.475 1.000 1.000 CB 1.356 6 residues pruned to eliminate duplicates Z: 15 19.488 2.008 0.791 0.581 0.929 0.571 CB 1.442 15 residues pruned to eliminate duplicates Z: 18 10.706 1.973 0.436 0.369 0.765 0.235 CB 1.378 18 residues pruned to eliminate duplicates Z: 18 14.560 1.896 0.521 0.509 0.882 0.471 CB 1.375 15 residues pruned to eliminate duplicates Z: 7 5.616 1.758 0.146 0.705 0.667 0.167 CB 1.417 7 residues pruned to eliminate duplicates Z: 16 13.488 1.925 0.371 0.497 1.000 0.667 CB 1.324 16 residues pruned to eliminate duplicates Z: 15 17.749 1.928 0.696 0.619 0.929 0.643 CB 1.396 15 residues pruned to eliminate duplicates Z: 8 5.103 1.970 0.371 0.597 0.714 0.571 CB 0.912 8 residues pruned to eliminate duplicates Z: 14 10.311 1.985 0.422 0.787 0.923 0.923 CB 0.853 14 residues pruned to eliminate duplicates Z: 14 10.299 1.915 0.378 0.761 1.000 0.692 CB 0.859 14 residues pruned to eliminate duplicates Z: 14 8.911 1.896 0.415 0.768 0.923 0.846 CB 0.788 14 residues pruned to eliminate duplicates Z: 13 13.773 2.022 0.474 0.829 1.000 0.833 CB 1.003 13 residues pruned to eliminate duplicates Z: 15 13.288 1.977 0.423 0.899 1.000 0.929 CB 0.902 15 residues pruned to eliminate duplicates Z: 10 9.695 1.846 0.603 0.694 0.889 0.778 CB 1.028 10 residues pruned to eliminate duplicates Z: 14 12.254 1.922 0.420 0.739 1.000 0.923 CB 1.005 14 residues pruned to eliminate duplicates Z: 18 15.742 1.969 0.473 0.835 0.941 0.706 CB 1.048 14 residues pruned to eliminate duplicates Z: 19 15.530 1.841 0.595 0.886 0.944 0.722 CB 0.952 19 residues pruned to eliminate duplicates Z: 18 11.810 1.923 0.459 0.678 0.882 0.647 CB 0.982 18 residues pruned to eliminate duplicates Z: 17 18.834 1.967 0.733 0.920 1.000 0.750 CB 0.972 19 residues pruned to eliminate duplicates Z: 19 13.548 1.972 0.588 0.919 0.889 0.833 CB 0.808 19 residues pruned to eliminate duplicates Z: 18 14.526 1.937 0.538 0.736 0.882 0.706 CB 1.085 18 residues pruned to eliminate duplicates Z: 20 12.904 1.886 0.650 0.790 0.895 0.684 CB 0.825 20 residues pruned to eliminate duplicates Z: 16 15.535 2.017 0.501 0.939 1.000 0.933 CB 0.921 16 residues pruned to eliminate duplicates Z: 21 13.414 1.893 0.640 0.791 0.900 0.700 CB 0.832 21 residues pruned to eliminate duplicates Z: 8 2.672 1.526 0.402 0.238 0.714 0.429 CB 0.896 Z: 6 4.578 1.337 1.180 0.471 0.800 0.800 N 0.904 5 residues pruned to eliminate duplicates Z: 6 4.066 1.495 0.891 0.299 0.800 0.400 N 1.007 6 residues pruned to eliminate duplicates Z: 23 18.646 1.895 0.616 0.527 0.864 0.773 CB 1.463 23 residues pruned to eliminate duplicates Z: 15 9.606 1.697 0.470 0.507 0.857 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 24 19.245 1.871 0.607 0.548 0.913 0.565 CB 1.394 24 residues pruned to eliminate duplicates Z: 28 20.562 1.840 0.709 0.561 0.852 0.741 CB 1.393 28 residues pruned to eliminate duplicates Z: 27 18.472 1.868 0.698 0.468 0.846 0.654 CB 1.395 27 residues pruned to eliminate duplicates Z: 21 20.121 1.938 0.656 0.549 0.900 0.750 CB 1.485 21 residues pruned to eliminate duplicates Z: 28 23.075 1.890 0.698 0.624 0.889 0.741 CB 1.384 28 residues pruned to eliminate duplicates Z: 28 20.561 1.866 0.821 0.605 0.815 0.741 CB 1.293 28 residues pruned to eliminate duplicates Z: 29 19.562 1.848 0.655 0.501 0.893 0.607 CB 1.352 29 residues pruned to eliminate duplicates Z: 28 16.571 1.839 0.622 0.486 0.815 0.630 CB 1.330 28 residues pruned to eliminate duplicates Z: 27 17.649 1.880 0.606 0.480 0.846 0.577 CB 1.383 27 residues pruned to eliminate duplicates Z: 26 14.121 1.786 0.696 0.393 0.840 0.440 CB 1.243 26 residues pruned to eliminate duplicates Z: 8 16.155 1.951 0.804 0.725 1.000 1.000 CB 1.416 8 residues pruned to eliminate duplicates Z: 30 17.172 1.773 0.760 0.462 0.862 0.655 CB 1.232 30 residues pruned to eliminate duplicates Z: 15 11.676 1.798 0.535 0.603 0.786 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 27 17.507 1.882 0.513 0.514 0.846 0.654 CB 1.405 27 residues pruned to eliminate duplicates Z: 17 13.019 1.774 0.579 0.503 0.812 0.625 CB 1.426 17 residues pruned to eliminate duplicates Z: 28 16.663 1.833 0.668 0.457 0.889 0.593 CB 1.233 28 residues pruned to eliminate duplicates Z: 30 13.104 1.784 0.435 0.415 0.793 0.448 CB 1.310 30 residues pruned to eliminate duplicates Z: 27 17.856 1.862 0.598 0.486 0.923 0.577 CB 1.293 27 residues pruned to eliminate duplicates Z: 16 12.935 1.776 0.540 0.548 0.867 0.600 CB 1.345 16 residues pruned to eliminate duplicates Z: 27 16.199 1.865 0.428 0.451 0.923 0.615 CB 1.359 27 residues pruned to eliminate duplicates Z: 17 15.040 1.933 0.817 0.482 0.812 0.438 CB 1.342 19 residues pruned to eliminate duplicates Z: 6 6.715 1.763 0.673 0.408 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 10 12.494 1.875 0.585 0.650 0.778 0.667 CB 1.567 10 residues pruned to eliminate duplicates Z: 8 4.345 1.633 0.400 0.363 0.857 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 27 17.292 1.942 0.666 0.429 0.846 0.462 CB 1.334 27 residues pruned to eliminate duplicates Z: 20 21.149 1.990 0.734 0.555 0.895 0.632 CB 1.490 20 residues pruned to eliminate duplicates Z: 27 17.737 1.989 0.686 0.374 0.808 0.538 CB 1.470 27 residues pruned to eliminate duplicates Z: 27 18.208 1.921 0.677 0.441 0.846 0.577 CB 1.392 27 residues pruned to eliminate duplicates Z: 26 19.246 2.023 0.637 0.427 0.840 0.600 CB 1.492 26 residues pruned to eliminate duplicates Z: 12 20.506 2.047 0.776 0.615 1.000 0.909 CB 1.526 12 residues pruned to eliminate duplicates Z: 15 12.196 1.955 0.758 0.422 0.714 0.571 CB 1.439 15 residues pruned to eliminate duplicates Z: 14 15.489 1.976 0.807 0.533 0.846 0.692 CB 1.376 14 residues pruned to eliminate duplicates Z: 15 16.293 2.043 0.764 0.439 0.857 0.571 CB 1.501 15 residues pruned to eliminate duplicates Z: 16 14.982 2.036 0.765 0.451 0.867 0.733 CB 1.306 16 residues pruned to eliminate duplicates Z: 16 13.658 1.931 0.717 0.467 0.867 0.533 CB 1.269 16 residues pruned to eliminate duplicates Z: 13 21.247 2.021 1.056 0.599 0.917 0.750 CB 1.465 13 residues pruned to eliminate duplicates Z: 13 15.504 2.011 0.760 0.406 0.917 0.583 CB 1.522 13 residues pruned to eliminate duplicates Z: 17 13.238 1.923 0.646 0.259 0.875 0.312 CB 1.574 17 residues pruned to eliminate duplicates Z: 15 7.893 2.007 0.308 0.207 0.786 0.357 CB 1.447 15 residues pruned to eliminate duplicates Z: 26 13.713 2.004 0.491 0.336 0.760 0.440 CB 1.445 26 residues pruned to eliminate duplicates Z: 17 17.099 2.061 0.597 0.404 0.875 0.375 CB 1.641 17 residues pruned to eliminate duplicates Z: 29 18.529 1.951 0.689 0.523 0.857 0.607 CB 1.212 29 residues pruned to eliminate duplicates Z: 15 10.535 2.016 0.399 0.405 0.857 0.357 CB 1.288 15 residues pruned to eliminate duplicates Z: 14 12.059 1.988 0.545 0.448 0.923 0.769 CB 1.244 14 residues pruned to eliminate duplicates Z: 26 14.679 1.924 0.610 0.278 0.840 0.400 CB 1.451 26 residues pruned to eliminate duplicates Z: 14 11.024 1.951 0.502 0.435 0.923 0.462 CB 1.209 14 residues pruned to eliminate duplicates Z: 23 12.712 2.003 0.522 0.317 0.773 0.545 CB 1.408 23 residues pruned to eliminate duplicates Z: 28 14.285 1.921 0.566 0.400 0.815 0.593 CB 1.247 28 residues pruned to eliminate duplicates Z: 16 11.675 1.910 0.417 0.414 0.867 0.533 CB 1.405 16 residues pruned to eliminate duplicates Z: 9 7.955 1.763 0.364 0.617 1.000 0.750 CB 1.046 9 residues pruned to eliminate duplicates Z: 28 15.826 1.984 0.378 0.480 0.815 0.481 CB 1.395 28 residues pruned to eliminate duplicates Z: 11 7.282 1.879 0.146 0.458 0.900 0.600 CB 1.241 11 residues pruned to eliminate duplicates Z: 23 10.931 1.820 0.412 0.444 0.818 0.545 CB 1.174 23 residues pruned to eliminate duplicates Z: 12 11.313 1.802 0.507 0.671 1.000 0.636 CB 1.072 12 residues pruned to eliminate duplicates Z: 16 11.663 1.852 0.429 0.500 0.933 0.667 CB 1.218 16 residues pruned to eliminate duplicates Z: 19 6.223 1.794 0.348 0.326 0.667 0.444 CB 1.101 19 residues pruned to eliminate duplicates Z: 10 7.435 1.783 0.621 0.540 1.000 0.556 CB 0.824 10 residues pruned to eliminate duplicates Z: 8 7.545 1.719 0.574 0.522 1.000 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 9 10.923 1.769 0.904 0.549 1.000 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 24 8.228 1.743 0.155 0.323 0.783 0.348 CB 1.323 24 residues pruned to eliminate duplicates Z: 6 2.300 1.734 -0.037 0.294 0.600 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 14 13.047 1.831 0.385 0.635 0.923 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 15 12.084 1.852 0.500 0.618 0.786 0.714 CB 1.324 15 residues pruned to eliminate duplicates Z: 14 14.628 1.861 0.655 0.639 0.846 0.538 CB 1.367 14 residues pruned to eliminate duplicates Z: 11 15.518 1.892 0.437 0.804 1.000 0.900 CB 1.385 11 residues pruned to eliminate duplicates Z: 22 12.870 1.766 0.476 0.520 0.810 0.476 CB 1.305 22 residues pruned to eliminate duplicates Z: 15 13.837 1.748 0.526 0.674 0.857 0.643 CB 1.378 15 residues pruned to eliminate duplicates Z: 14 11.912 1.801 0.635 0.643 0.923 0.769 CB 1.063 14 residues pruned to eliminate duplicates Z: 22 15.222 1.793 0.555 0.529 0.857 0.667 CB 1.350 22 residues pruned to eliminate duplicates Z: 10 16.658 1.888 0.653 0.771 1.000 0.889 CB 1.399 10 residues pruned to eliminate duplicates Z: 13 13.962 1.909 0.421 0.815 1.000 0.750 CB 1.130 13 residues pruned to eliminate duplicates Z: 15 13.152 1.807 0.397 0.668 1.000 0.429 CB 1.191 15 residues pruned to eliminate duplicates Z: 15 16.152 1.908 0.827 0.696 0.857 0.714 CB 1.208 15 residues pruned to eliminate duplicates Z: 14 16.265 1.890 0.669 0.799 1.000 0.769 CB 1.101 14 residues pruned to eliminate duplicates Z: 11 10.582 1.784 0.768 0.685 0.900 0.400 CB 0.995 11 residues pruned to eliminate duplicates Z: 15 13.730 1.819 0.725 0.669 0.929 0.500 CB 1.078 15 residues pruned to eliminate duplicates Z: 20 24.505 1.877 0.844 0.832 1.000 0.789 CB 1.219 20 residues pruned to eliminate duplicates Z: 18 18.847 1.838 0.783 0.858 0.824 0.647 CB 1.248 18 residues pruned to eliminate duplicates Z: 19 21.491 1.909 0.735 0.819 0.944 0.778 CB 1.228 19 residues pruned to eliminate duplicates Z: 20 19.162 1.818 0.698 0.810 0.947 0.632 CB 1.148 20 residues pruned to eliminate duplicates Z: 19 21.019 1.853 0.747 0.849 1.000 0.778 CB 1.135 19 residues pruned to eliminate duplicates Z: 19 19.482 1.886 0.732 0.771 0.944 0.556 CB 1.171 19 residues pruned to eliminate duplicates Z: 21 20.160 1.823 0.863 0.738 0.950 0.500 CB 1.129 21 residues pruned to eliminate duplicates Z: 24 17.780 1.868 0.865 0.620 0.826 0.478 CB 1.151 24 residues pruned to eliminate duplicates Z: 17 20.299 1.913 0.883 0.901 1.000 0.812 CB 1.006 17 residues pruned to eliminate duplicates Z: 24 17.274 1.797 0.846 0.710 0.870 0.565 CB 1.032 24 residues pruned to eliminate duplicates Z: 18 19.328 1.846 0.712 0.786 0.941 0.647 CB 1.226 18 residues pruned to eliminate duplicates Z: 8 2.916 1.685 0.135 0.298 0.571 0.286 CB 1.264 Z: 18 26.375 2.151 0.551 0.919 1.000 0.941 CB 1.351 18 residues pruned to eliminate duplicates Z: 22 14.412 1.851 0.892 0.552 0.762 0.571 CB 1.120 22 residues pruned to eliminate duplicates Z: 24 16.780 2.011 0.670 0.635 0.783 0.522 CB 1.173 24 residues pruned to eliminate duplicates Z: 10 21.370 1.956 0.976 0.767 1.000 0.667 CB 1.455 10 residues pruned to eliminate duplicates Z: 24 17.465 1.883 0.838 0.594 0.826 0.565 CB 1.165 24 residues pruned to eliminate duplicates Z: 29 21.953 2.027 0.758 0.720 0.929 0.643 CB 1.028 21 residues pruned to eliminate duplicates Z: 18 30.603 2.160 0.763 0.950 1.000 0.765 CB 1.344 18 residues pruned to eliminate duplicates Z: 20 24.961 2.101 0.793 0.806 1.000 0.737 CB 1.164 20 residues pruned to eliminate duplicates Z: 25 23.228 2.047 0.852 0.712 0.917 0.583 CB 1.126 25 residues pruned to eliminate duplicates Z: 20 25.160 2.056 0.955 0.709 0.895 0.632 CB 1.328 20 residues pruned to eliminate duplicates Z: 23 23.619 1.946 0.777 0.741 0.955 0.773 CB 1.230 23 residues pruned to eliminate duplicates Z: 16 14.146 2.036 0.735 0.668 0.867 0.467 CB 1.021 Z: 18 24.088 2.081 0.943 0.874 0.882 0.588 CB 1.191 34 residues pruned to eliminate duplicates Z: 24 21.289 2.032 0.799 0.708 0.826 0.565 CB 1.216 24 residues pruned to eliminate duplicates Z: 24 24.153 2.059 0.864 0.689 0.870 0.522 CB 1.269 24 residues pruned to eliminate duplicates Z: 18 24.626 2.106 1.094 0.815 0.882 0.588 CB 1.167 18 residues pruned to eliminate duplicates Z: 26 26.610 2.009 0.852 0.688 0.960 0.640 CB 1.254 26 residues pruned to eliminate duplicates Z: 26 19.780 1.998 0.712 0.639 0.880 0.520 CB 1.153 26 residues pruned to eliminate duplicates Z: 7 5.521 1.870 0.001 0.669 0.833 0.833 CB 1.235 Z: 7 8.262 2.092 0.180 0.751 0.833 0.833 CB 1.311 14 residues pruned to eliminate duplicates Z: 11 8.846 1.785 0.574 0.441 0.900 0.400 CB 1.175 9 residues pruned to eliminate duplicates Z: 6 4.622 1.625 1.195 0.444 0.600 0.400 CB 1.023 6 residues pruned to eliminate duplicates Z: 11 9.608 1.770 0.569 0.481 0.900 0.500 CB 1.238 21 residues pruned to eliminate duplicates Z: 6 2.553 1.513 0.256 0.483 1.000 0.600 CB 0.611 6 residues pruned to eliminate duplicates Z: 9 7.425 1.986 0.210 0.437 0.875 0.500 N 1.332 9 residues pruned to eliminate duplicates Z: 21 9.893 1.977 0.211 0.361 0.850 0.450 CB 1.262 21 residues pruned to eliminate duplicates Z: 29 12.902 1.875 0.456 0.336 0.821 0.571 CB 1.300 40 residues pruned to eliminate duplicates Z: 19 10.700 1.965 0.481 0.369 0.722 0.500 CB 1.380 19 residues pruned to eliminate duplicates Z: 20 13.105 2.012 0.408 0.423 0.842 0.684 CB 1.365 20 residues pruned to eliminate duplicates Z: 12 9.373 2.045 0.375 0.417 0.818 0.455 CB 1.339 23 residues pruned to eliminate duplicates Z: 20 9.383 1.930 0.414 0.332 0.737 0.526 CB 1.287 20 residues pruned to eliminate duplicates Z: 12 9.505 2.010 0.394 0.427 0.909 0.545 CB 1.213 12 residues pruned to eliminate duplicates Z: 32 12.115 1.918 0.512 0.272 0.742 0.484 CB 1.310 38 residues pruned to eliminate duplicates Z: 21 14.193 1.988 0.488 0.437 0.800 0.550 CB 1.430 21 residues pruned to eliminate duplicates Z: 23 9.581 1.933 0.428 0.330 0.682 0.455 CB 1.308 23 residues pruned to eliminate duplicates Z: 22 11.093 1.944 0.388 0.309 0.857 0.381 CB 1.294 22 residues pruned to eliminate duplicates Z: 13 13.744 2.026 0.679 0.397 0.917 0.417 CB 1.418 13 residues pruned to eliminate duplicates Z: 21 11.281 1.918 0.549 0.313 0.800 0.400 CB 1.305 21 residues pruned to eliminate duplicates Z: 44 10.339 1.829 0.305 0.301 0.767 0.465 CB 1.074 44 residues pruned to eliminate duplicates Z: 23 12.654 1.996 0.318 0.442 0.909 0.636 CB 1.197 23 residues pruned to eliminate duplicates Z: 50 19.833 1.941 0.472 0.411 0.918 0.490 CB 1.185 50 residues pruned to eliminate duplicates Z: 20 13.276 1.933 0.562 0.588 0.842 0.789 CB 1.101 20 residues pruned to eliminate duplicates Z: 48 20.436 1.983 0.622 0.434 0.872 0.447 CB 1.137 48 residues pruned to eliminate duplicates Z: 15 12.899 1.908 0.523 0.656 0.857 0.714 CB 1.197 15 residues pruned to eliminate duplicates Z: 34 18.007 1.976 0.559 0.503 0.848 0.697 CB 1.196 34 residues pruned to eliminate duplicates Z: 36 18.704 1.909 0.547 0.511 0.914 0.629 CB 1.158 36 residues pruned to eliminate duplicates Z: 37 17.595 1.906 0.661 0.465 0.833 0.556 CB 1.152 49 residues pruned to eliminate duplicates Z: 35 18.993 1.934 0.627 0.500 0.824 0.647 CB 1.257 35 residues pruned to eliminate duplicates Z: 16 18.566 1.988 0.746 0.650 0.933 0.867 CB 1.287 16 residues pruned to eliminate duplicates Z: 33 18.021 1.916 0.635 0.458 0.938 0.438 CB 1.133 33 residues pruned to eliminate duplicates Z: 34 15.804 1.957 0.529 0.423 0.818 0.606 CB 1.217 34 residues pruned to eliminate duplicates Z: 15 19.714 1.969 0.879 0.738 0.857 0.857 CB 1.343 15 residues pruned to eliminate duplicates Z: 34 14.513 1.950 0.459 0.415 0.818 0.485 CB 1.186 34 residues pruned to eliminate duplicates Z: 7 3.549 1.674 1.008 0.154 0.667 0.167 CB 0.988 7 residues pruned to eliminate duplicates Z: 53 17.467 1.921 0.545 0.386 0.846 0.481 CB 1.088 53 residues pruned to eliminate duplicates Z: 52 21.498 1.955 0.564 0.435 0.882 0.431 CB 1.193 52 residues pruned to eliminate duplicates Z: 34 18.180 1.944 0.581 0.485 0.909 0.667 CB 1.150 38 residues pruned to eliminate duplicates Z: 10 6.725 1.594 0.618 0.550 0.889 0.556 CB 0.931 10 residues pruned to eliminate duplicates Z: 38 15.767 1.935 0.508 0.461 0.865 0.622 CB 1.069 38 residues pruned to eliminate duplicates Z: 26 9.334 1.802 0.524 0.365 0.760 0.320 CB 1.034 26 residues pruned to eliminate duplicates Z: 58 19.403 1.908 0.509 0.415 0.895 0.544 CB 1.090 58 residues pruned to eliminate duplicates Z: 35 18.561 1.921 0.687 0.492 0.853 0.529 CB 1.161 35 residues pruned to eliminate duplicates Z: 38 10.507 1.844 0.371 0.310 0.865 0.432 CB 0.975 38 residues pruned to eliminate duplicates Z: 24 12.172 1.896 0.440 0.420 0.870 0.435 CB 1.163 24 residues pruned to eliminate duplicates Z: 39 14.173 1.856 0.460 0.392 0.842 0.632 CB 1.129 39 residues pruned to eliminate duplicates Z: 19 10.296 1.791 0.339 0.470 0.889 0.389 CB 1.173 16 residues pruned to eliminate duplicates Z: 6 3.036 1.679 0.615 0.442 0.600 0.400 N 0.886 6 residues pruned to eliminate duplicates Z: 35 19.379 1.920 0.693 0.501 0.882 0.706 CB 1.157 35 residues pruned to eliminate duplicates Z: 15 12.956 1.891 0.567 0.541 0.929 0.643 CB 1.209 15 residues pruned to eliminate duplicates Z: 21 14.315 1.852 0.543 0.467 0.900 0.500 CB 1.287 23 residues pruned to eliminate duplicates Z: 22 15.456 1.965 0.491 0.831 0.905 0.857 CB 0.956 22 residues pruned to eliminate duplicates Z: 9 4.153 1.996 0.223 0.207 0.750 0.000 CB 1.134 Z: 18 14.085 2.055 0.563 0.667 0.824 0.647 CB 1.106 33 residues pruned to eliminate duplicates Z: 17 17.160 2.037 0.693 0.763 0.875 0.688 CB 1.126 17 residues pruned to eliminate duplicates Z: 18 13.388 2.048 0.494 0.670 0.824 0.706 CB 1.101 18 residues pruned to eliminate duplicates Z: 18 13.731 2.043 0.551 0.710 0.824 0.647 CB 1.054 18 residues pruned to eliminate duplicates Z: 17 16.624 1.983 0.706 0.706 0.938 0.688 CB 1.087 17 residues pruned to eliminate duplicates Z: 21 25.884 2.016 0.856 0.885 0.950 0.800 CB 1.176 21 residues pruned to eliminate duplicates Z: 20 22.229 1.999 0.763 0.921 0.947 0.842 CB 1.074 20 residues pruned to eliminate duplicates Z: 18 14.708 2.031 0.573 0.661 0.882 0.824 CB 1.090 18 residues pruned to eliminate duplicates Z: 20 15.422 2.010 0.406 0.821 0.842 0.789 CB 1.126 20 residues pruned to eliminate duplicates Z: 18 11.942 1.973 0.620 0.662 0.824 0.647 CB 0.947 18 residues pruned to eliminate duplicates Z: 20 17.682 1.981 0.627 0.709 0.842 0.579 CB 1.236 18 residues pruned to eliminate duplicates Z: 21 19.161 1.981 0.458 0.854 0.950 0.750 CB 1.153 21 residues pruned to eliminate duplicates Z: 23 18.001 1.960 0.728 0.747 0.864 0.682 CB 1.053 23 residues pruned to eliminate duplicates Z: 22 21.660 1.996 0.672 0.799 0.952 0.857 CB 1.145 22 residues pruned to eliminate duplicates Z: 22 22.380 2.031 0.690 0.828 0.952 0.714 CB 1.125 22 residues pruned to eliminate duplicates Z: 21 20.874 1.970 1.087 0.854 0.900 0.750 CB 0.932 21 residues pruned to eliminate duplicates Z: 20 17.070 1.906 0.927 0.636 0.895 0.316 CB 1.048 28 residues pruned to eliminate duplicates Z: 21 8.914 1.834 0.520 0.475 0.750 0.300 CB 0.978 21 residues pruned to eliminate duplicates Z: 24 19.053 1.911 0.883 0.766 0.826 0.522 CB 1.055 24 residues pruned to eliminate duplicates Z: 12 11.323 2.072 0.276 0.432 0.909 0.455 CB 1.524 12 residues pruned to eliminate duplicates Z: 19 7.734 1.836 0.386 0.260 0.722 0.278 CB 1.305 19 residues pruned to eliminate duplicates Z: 39 18.552 1.881 0.514 0.400 0.868 0.474 CB 1.353 39 residues pruned to eliminate duplicates Z: 12 13.376 2.088 0.452 0.451 0.909 0.455 CB 1.538 12 residues pruned to eliminate duplicates Z: 17 9.920 1.854 0.469 0.328 0.812 0.438 CB 1.354 17 residues pruned to eliminate duplicates Z: 17 10.517 1.879 0.578 0.423 0.750 0.500 CB 1.280 17 residues pruned to eliminate duplicates Z: 13 10.419 1.940 0.370 0.391 0.833 0.500 CB 1.524 13 residues pruned to eliminate duplicates Z: 24 14.778 1.965 0.424 0.443 0.870 0.565 CB 1.343 24 residues pruned to eliminate duplicates Z: 25 13.880 1.885 0.447 0.396 0.875 0.542 CB 1.325 25 residues pruned to eliminate duplicates Z: 21 13.088 1.892 0.558 0.345 0.800 0.600 CB 1.468 21 residues pruned to eliminate duplicates Z: 25 15.939 1.949 0.559 0.463 0.833 0.458 CB 1.335 25 residues pruned to eliminate duplicates Z: 43 21.451 1.925 0.534 0.581 0.905 0.548 CB 1.146 63 residues pruned to eliminate duplicates Z: 23 20.071 1.961 0.559 0.528 0.955 0.682 CB 1.427 29 residues pruned to eliminate duplicates Z: 6 5.335 1.590 0.212 0.420 1.000 1.000 CB 1.346 6 residues pruned to eliminate duplicates Z: 18 9.847 1.802 0.336 0.461 0.765 0.412 CB 1.351 18 residues pruned to eliminate duplicates Z: 15 8.541 1.829 0.397 0.486 0.714 0.286 CB 1.269 13 residues pruned to eliminate duplicates Z: 7 4.722 1.639 0.446 0.471 0.667 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 12 8.193 1.920 0.432 0.492 0.727 0.545 CB 1.245 12 residues pruned to eliminate duplicates Z: 7 7.461 2.105 0.361 0.591 0.667 0.333 CB 1.462 7 residues pruned to eliminate duplicates Z: 10 6.847 1.908 0.404 0.373 0.889 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 11 5.843 1.837 0.274 0.332 0.700 0.400 CB 1.356 11 residues pruned to eliminate duplicates Z: 8 7.340 2.001 0.031 0.454 1.000 0.714 CB 1.409 8 residues pruned to eliminate duplicates Z: 23 23.093 2.021 0.611 0.609 0.955 0.636 CB 1.429 23 residues pruned to eliminate duplicates Z: 28 18.241 1.879 0.636 0.511 0.926 0.593 CB 1.220 28 residues pruned to eliminate duplicates Z: 8 3.111 1.527 -0.090 0.341 0.857 0.571 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 2.303 1.390 0.436 0.374 0.800 0.400 O 0.738 6 residues pruned to eliminate duplicates Z: 8 5.373 1.367 0.483 0.503 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 16 8.781 1.873 0.153 0.474 0.800 0.533 CB 1.347 16 residues pruned to eliminate duplicates Z: 13 9.107 1.931 0.193 0.487 0.833 0.417 CB 1.388 13 residues pruned to eliminate duplicates Z: 10 3.806 1.829 0.003 0.224 0.778 0.333 CB 1.228 10 residues pruned to eliminate duplicates Z: 16 10.436 1.897 0.261 0.459 0.867 0.467 CB 1.356 16 residues pruned to eliminate duplicates Z: 15 8.576 1.922 0.084 0.504 0.786 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 14 9.362 1.972 0.022 0.582 0.846 0.769 CB 1.408 14 residues pruned to eliminate duplicates Z: 17 9.132 1.792 0.162 0.467 0.875 0.625 CB 1.296 17 residues pruned to eliminate duplicates Z: 15 11.168 1.918 0.089 0.564 0.929 0.714 CB 1.448 15 residues pruned to eliminate duplicates Z: 16 7.308 1.836 0.014 0.441 0.800 0.400 CB 1.346 16 residues pruned to eliminate duplicates 463 residues left after pruning, divided into chains as follows: A: 7 B: 16 C: 8 D: 10 E: 12 F: 20 G: 6 H: 19 I: 47 J: 20 K: 8 L: 25 M: 7 N: 44 O: 9 P: 70 Q: 23 R: 55 S: 11 T: 46 CC for partial structure against native data = 31.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.746, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.860, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.871, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.880, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.881, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.883, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.881, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.880, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.877, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2476 peaks > 0.5 sigma used to seed fragment search Space for about 1322 unique residues taking solvent into account 567 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.989 1.971 0.579 0.338 0.786 0.500 CB 1.172 B: 16 21.839 1.922 0.712 0.877 1.000 0.933 CB 1.245 C: 13 20.802 2.009 1.241 0.654 0.917 0.667 CB 1.261 15 residues pruned to eliminate duplicates D: 22 8.998 1.899 0.050 0.413 0.762 0.524 CB 1.416 E: 18 19.732 1.869 0.772 0.889 1.000 0.824 CB 1.040 16 residues pruned to eliminate duplicates F: 12 7.812 1.957 0.756 0.554 0.636 0.636 CB 1.022 G: 15 11.155 1.925 0.454 0.426 0.786 0.571 CB 1.464 H: 10 5.855 1.937 0.676 0.144 0.667 0.444 N 1.400 I: 11 9.528 1.918 0.551 0.819 1.000 0.700 CB 0.768 J: 6 3.946 1.997 0.120 0.307 0.600 0.400 N 1.629 K: 9 4.301 1.789 0.103 0.395 0.625 0.375 CB 1.378 L: 6 11.794 2.082 0.162 0.679 1.000 0.600 N 1.848 7 residues pruned to eliminate duplicates M: 21 15.248 2.017 0.454 0.461 0.900 0.600 CB 1.344 8 residues pruned to eliminate duplicates N: 15 24.651 2.088 0.572 0.895 0.929 0.857 CB 1.550 O: 25 14.933 1.937 0.584 0.462 0.833 0.500 CB 1.238 P: 13 9.174 1.768 0.530 0.361 0.833 0.583 CB 1.365 13 residues pruned to eliminate duplicates Q: 10 4.746 1.758 0.350 0.321 0.667 0.556 CB 1.217 R: 14 17.327 2.181 0.623 0.501 0.846 0.538 CB 1.603 S: 17 22.141 1.914 1.016 0.879 0.938 0.812 CB 1.110 18 residues pruned to eliminate duplicates T: 19 28.530 1.966 0.838 0.897 1.000 0.778 CB 1.333 U: 20 19.801 1.981 1.058 0.629 0.842 0.684 CB 1.172 14 residues pruned to eliminate duplicates V: 14 7.087 1.779 0.479 0.441 0.692 0.385 CB 1.146 14 residues pruned to eliminate duplicates W: 10 17.757 2.078 0.599 0.675 1.000 0.667 CB 1.516 8 residues pruned to eliminate duplicates X: 10 7.276 1.964 0.198 0.582 0.778 0.556 CB 1.224 10 residues pruned to eliminate duplicates Y: 11 8.090 1.923 0.511 0.392 0.700 0.600 CB 1.409 11 residues pruned to eliminate duplicates Z: 8 10.161 1.890 0.615 0.497 0.857 0.714 CB 1.472 Z: 23 7.225 1.844 0.230 0.268 0.727 0.409 CB 1.216 9 residues pruned to eliminate duplicates Z: 20 21.521 2.017 0.455 0.929 1.000 0.842 CB 1.177 Z: 17 22.222 1.979 0.556 0.886 0.938 0.750 CB 1.388 17 residues pruned to eliminate duplicates Z: 6 4.588 1.885 0.360 0.439 0.800 0.400 CB 1.066 Z: 14 24.129 2.151 0.803 0.672 1.000 0.692 CB 1.472 16 residues pruned to eliminate duplicates Z: 18 10.197 1.855 0.453 0.462 0.882 0.529 CB 1.081 12 residues pruned to eliminate duplicates Z: 6 4.254 1.428 0.301 0.706 1.000 0.400 CB 0.849 Z: 10 19.615 2.051 0.630 0.800 1.000 0.667 CB 1.505 10 residues pruned to eliminate duplicates Z: 6 3.696 1.918 0.256 0.288 0.800 0.400 CB 1.088 Z: 7 14.305 1.773 0.655 0.843 1.000 0.667 CB 1.482 Z: 19 28.447 1.834 1.065 0.867 0.944 0.778 CB 1.372 19 residues pruned to eliminate duplicates Z: 7 4.254 1.972 0.306 0.431 0.500 0.333 CB 1.449 Z: 8 6.105 2.030 0.455 0.392 0.714 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 15 22.785 1.998 0.726 0.896 0.929 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 19 14.458 1.671 0.656 0.804 0.889 0.667 CB 1.062 Z: 16 22.966 1.920 0.574 0.924 1.000 0.867 CB 1.378 16 residues pruned to eliminate duplicates Z: 14 19.741 2.006 0.862 0.663 0.923 0.769 CB 1.366 13 residues pruned to eliminate duplicates Z: 17 25.851 1.953 0.834 0.933 0.938 0.812 CB 1.343 17 residues pruned to eliminate duplicates Z: 28 15.740 1.917 0.714 0.416 0.778 0.519 CB 1.294 15 residues pruned to eliminate duplicates Z: 20 14.958 2.015 0.666 0.465 0.737 0.526 CB 1.437 20 residues pruned to eliminate duplicates Z: 20 23.277 2.069 0.726 0.720 0.895 0.579 CB 1.370 13 residues pruned to eliminate duplicates Z: 8 8.377 1.899 0.307 0.516 1.000 0.571 CB 1.256 Z: 10 5.947 1.684 0.374 0.397 0.778 0.667 CB 1.228 Z: 19 19.065 2.020 0.490 0.932 0.944 0.944 CB 1.104 19 residues pruned to eliminate duplicates Z: 11 6.484 1.792 0.311 0.314 0.800 0.700 CB 1.340 Z: 11 6.399 1.600 0.499 0.392 0.900 0.400 CB 1.051 Z: 6 3.433 1.568 0.657 0.281 0.600 0.600 CB 1.261 Z: 24 11.415 1.827 0.432 0.436 0.826 0.696 CB 1.176 Z: 9 5.056 1.706 0.549 0.137 0.750 0.125 N 1.416 Z: 9 10.339 1.875 0.659 0.642 0.875 0.750 N 1.176 9 residues pruned to eliminate duplicates Z: 14 3.814 1.832 -0.006 0.274 0.692 0.231 CB 1.083 Z: 20 11.464 1.935 0.373 0.545 0.895 0.737 CB 1.059 Z: 12 15.773 1.749 0.487 0.780 1.000 0.909 CB 1.428 Z: 19 26.483 2.046 0.655 0.858 0.944 0.722 CB 1.437 15 residues pruned to eliminate duplicates Z: 6 8.001 1.910 0.367 0.636 1.000 0.800 CB 1.206 6 residues pruned to eliminate duplicates Z: 6 3.065 1.773 0.327 0.298 0.600 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 10 7.809 1.998 0.108 0.547 0.889 0.778 CB 1.263 24 residues pruned to eliminate duplicates Z: 8 10.194 2.057 0.841 0.429 0.857 0.286 CB 1.278 Z: 19 17.082 1.895 0.442 0.868 0.944 0.889 CB 1.141 19 residues pruned to eliminate duplicates Z: 8 9.570 2.020 0.046 0.698 1.000 0.857 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 9.921 1.727 1.066 0.542 0.833 0.500 CB 1.307 Z: 15 4.094 1.944 0.646 0.770 0.929 0.714 CB 0.290 15 residues pruned to eliminate duplicates Z: 6 3.873 1.939 -0.022 0.537 0.800 0.600 CB 1.101 5 residues pruned to eliminate duplicates Z: 10 6.819 1.846 0.277 0.435 0.778 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 10 6.270 1.908 0.115 0.684 1.000 0.667 CB 0.830 Z: 7 5.135 1.542 0.610 0.661 0.833 0.500 CB 0.873 Z: 23 17.592 1.939 0.776 0.648 0.864 0.500 CB 1.099 23 residues pruned to eliminate duplicates Z: 20 8.841 1.974 0.183 0.462 0.684 0.474 CB 1.319 16 residues pruned to eliminate duplicates Z: 9 6.651 1.684 0.239 0.621 0.875 0.500 CB 1.150 9 residues pruned to eliminate duplicates Z: 7 5.239 1.929 0.471 0.892 0.833 0.833 CB 0.650 Z: 8 4.962 2.131 0.690 0.887 1.000 0.857 CB 0.375 8 residues pruned to eliminate duplicates Z: 9 6.299 1.851 0.106 0.555 0.750 0.500 CB 1.376 Z: 18 24.566 1.877 0.862 0.851 0.941 0.647 CB 1.341 18 residues pruned to eliminate duplicates Z: 16 24.037 2.018 0.593 0.927 1.000 0.933 CB 1.352 16 residues pruned to eliminate duplicates Z: 6 2.894 1.826 0.577 0.776 0.800 0.800 CB 0.440 Z: 12 12.132 2.124 0.263 0.491 0.909 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 30 18.953 1.950 0.712 0.466 0.862 0.586 CB 1.267 47 residues pruned to eliminate duplicates Z: 12 7.765 1.973 0.431 0.316 0.636 0.455 CB 1.596 11 residues pruned to eliminate duplicates Z: 14 8.196 1.867 0.558 0.548 0.769 0.769 CB 0.969 14 residues pruned to eliminate duplicates Z: 7 6.290 1.845 0.319 0.606 0.833 0.833 CB 1.144 Z: 9 2.628 1.560 0.234 0.704 0.500 0.500 CB 0.802 Z: 12 9.622 1.945 0.561 0.517 0.636 0.455 CB 1.477 13 residues pruned to eliminate duplicates Z: 15 12.888 1.812 0.778 0.609 0.857 0.714 CB 1.124 15 residues pruned to eliminate duplicates Z: 20 21.995 1.961 0.507 0.893 0.947 0.789 CB 1.294 20 residues pruned to eliminate duplicates Z: 19 22.606 1.978 1.102 0.872 0.944 0.667 CB 0.989 18 residues pruned to eliminate duplicates Z: 15 15.866 1.831 0.871 0.898 1.000 0.714 CB 0.885 15 residues pruned to eliminate duplicates Z: 19 11.597 1.841 0.412 0.444 0.833 0.556 CB 1.337 Z: 7 10.668 1.758 0.445 0.813 1.000 0.667 O 1.306 Z: 9 7.301 1.984 0.055 0.517 0.875 0.750 CB 1.386 9 residues pruned to eliminate duplicates Z: 25 18.223 1.875 0.852 0.460 0.792 0.542 CB 1.410 26 residues pruned to eliminate duplicates Z: 14 8.690 1.939 0.484 0.391 0.692 0.462 CB 1.358 14 residues pruned to eliminate duplicates Z: 16 29.210 2.005 0.824 0.907 1.000 0.800 CB 1.466 16 residues pruned to eliminate duplicates Z: 6 5.402 1.998 0.403 0.359 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 20 18.243 2.024 0.349 0.908 1.000 0.895 CB 1.089 20 residues pruned to eliminate duplicates Z: 9 4.728 1.425 0.724 0.320 0.750 0.375 O 1.107 Z: 11 7.203 1.791 0.584 0.394 0.700 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 5.557 1.917 0.402 0.730 0.857 0.857 CB 0.742 6 residues pruned to eliminate duplicates Z: 6 5.430 1.691 1.121 0.491 0.600 0.600 N 1.138 5 residues pruned to eliminate duplicates Z: 11 6.397 1.644 0.477 0.315 0.800 0.500 N 1.277 Z: 11 12.928 1.958 0.516 0.530 1.000 0.700 CB 1.337 11 residues pruned to eliminate duplicates Z: 12 11.786 1.980 0.645 0.464 0.818 0.455 CB 1.383 12 residues pruned to eliminate duplicates Z: 20 23.954 2.038 0.751 0.853 0.895 0.789 CB 1.272 21 residues pruned to eliminate duplicates Z: 14 5.527 1.738 0.353 0.378 0.692 0.385 CB 1.073 14 residues pruned to eliminate duplicates Z: 6 6.359 1.490 1.037 0.659 1.000 0.600 CB 0.809 Z: 20 8.740 1.991 0.199 0.426 0.947 0.474 CB 0.957 16 residues pruned to eliminate duplicates Z: 8 12.564 1.897 0.657 0.520 1.000 0.857 N 1.481 8 residues pruned to eliminate duplicates Z: 10 7.520 1.674 0.468 0.619 0.889 0.778 CB 1.025 Z: 12 12.503 1.934 0.711 0.649 0.909 0.636 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 13.355 2.038 0.676 0.746 0.900 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 11 9.772 1.791 0.719 0.828 0.800 0.500 CB 0.945 11 residues pruned to eliminate duplicates Z: 18 19.585 1.981 0.701 0.907 0.941 0.765 CB 1.065 18 residues pruned to eliminate duplicates Z: 16 17.534 2.024 0.502 0.540 0.933 0.600 CB 1.534 16 residues pruned to eliminate duplicates Z: 18 8.637 1.756 0.258 0.457 0.765 0.588 CB 1.296 12 residues pruned to eliminate duplicates Z: 21 15.808 1.981 0.885 0.817 0.850 0.650 CB 0.845 21 residues pruned to eliminate duplicates Z: 29 19.259 1.886 0.585 0.501 0.857 0.607 CB 1.419 21 residues pruned to eliminate duplicates Z: 7 5.740 1.961 0.396 0.510 0.833 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 23 12.569 1.931 0.372 0.456 0.864 0.591 CB 1.225 24 residues pruned to eliminate duplicates Z: 6 5.859 1.793 0.527 0.552 1.000 1.000 CB 0.909 Z: 7 5.438 1.661 0.462 0.409 0.833 0.500 O 1.207 Z: 7 12.610 1.729 0.584 0.853 1.000 0.833 O 1.389 7 residues pruned to eliminate duplicates Z: 10 7.358 1.790 0.645 0.486 0.889 0.444 CB 0.951 Z: 7 5.466 1.889 0.112 0.503 0.833 0.833 CB 1.272 7 residues pruned to eliminate duplicates Z: 20 10.860 1.686 0.808 0.420 0.842 0.632 CB 1.055 11 residues pruned to eliminate duplicates Z: 9 5.499 1.531 0.534 0.370 0.750 0.250 C 1.268 Z: 7 10.716 1.624 0.685 0.799 1.000 0.667 N 1.230 7 residues pruned to eliminate duplicates Z: 33 13.490 1.819 0.645 0.428 0.688 0.406 CB 1.249 39 residues pruned to eliminate duplicates Z: 11 11.258 1.852 0.794 0.607 0.800 0.800 CB 1.211 8 residues pruned to eliminate duplicates Z: 11 5.272 1.895 0.532 0.446 0.900 0.700 CB 0.675 11 residues pruned to eliminate duplicates Z: 13 9.302 1.720 0.636 0.521 0.833 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 13 12.704 1.796 0.424 0.621 0.917 0.833 CB 1.396 Z: 15 6.658 1.784 0.385 0.349 0.714 0.429 CB 1.187 23 residues pruned to eliminate duplicates Z: 16 15.591 1.816 0.824 0.897 1.000 0.733 CB 0.870 16 residues pruned to eliminate duplicates Z: 13 7.722 1.747 0.153 0.688 0.750 0.500 CB 1.242 13 residues pruned to eliminate duplicates Z: 16 8.009 1.637 0.606 0.418 0.667 0.400 CB 1.285 20 residues pruned to eliminate duplicates Z: 10 4.538 1.933 -0.027 0.400 0.778 0.667 CB 1.150 10 residues pruned to eliminate duplicates Z: 7 7.306 1.813 0.594 0.396 0.833 0.500 O 1.382 Z: 6 3.297 1.665 0.438 0.288 0.600 0.600 CB 1.303 Z: 9 9.489 1.811 0.533 0.571 0.875 0.625 CB 1.289 9 residues pruned to eliminate duplicates Z: 16 24.761 1.989 1.180 0.902 1.000 0.533 CB 1.052 15 residues pruned to eliminate duplicates Z: 9 7.028 1.896 1.076 0.460 0.750 0.625 CB 0.877 8 residues pruned to eliminate duplicates 6 1.325 1.625 0.073 0.383 0.400 0.400 CB 0.962 ? Z: 21 19.319 1.976 0.992 0.896 0.800 0.450 CB 0.983 21 residues pruned to eliminate duplicates Z: 18 19.234 2.007 0.685 0.832 0.941 0.647 CB 1.100 18 residues pruned to eliminate duplicates Z: 13 7.231 1.796 0.511 0.304 0.667 0.500 N 1.436 13 residues pruned to eliminate duplicates Z: 7 8.286 1.870 0.563 0.401 1.000 0.667 CB 1.285 Z: 15 8.116 1.918 0.537 0.561 0.786 0.714 CB 0.883 17 residues pruned to eliminate duplicates Z: 7 5.355 1.682 0.168 0.566 0.833 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 10 11.371 1.884 0.563 0.644 0.889 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 15 8.442 1.827 0.559 0.264 0.714 0.357 CB 1.452 15 residues pruned to eliminate duplicates Z: 41 19.797 1.924 0.577 0.592 0.825 0.425 CB 1.145 41 residues pruned to eliminate duplicates Z: 7 8.236 1.629 0.992 0.861 1.000 1.000 CB 0.761 Z: 14 13.769 1.830 0.585 0.878 1.000 0.846 CB 0.955 14 residues pruned to eliminate duplicates Z: 13 12.645 1.939 0.648 0.727 1.000 0.750 CB 0.931 13 residues pruned to eliminate duplicates Z: 9 12.186 1.857 0.884 0.648 0.875 0.875 N 1.225 9 residues pruned to eliminate duplicates Z: 12 7.507 1.794 0.297 0.498 0.909 0.364 CB 1.072 12 residues pruned to eliminate duplicates Z: 14 13.644 1.728 0.491 0.632 1.000 0.769 CB 1.298 17 residues pruned to eliminate duplicates Z: 12 12.491 1.830 0.725 0.498 0.818 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 26 16.297 1.879 0.576 0.569 0.800 0.680 CB 1.286 31 residues pruned to eliminate duplicates Z: 18 12.537 1.871 0.562 0.457 0.765 0.471 CB 1.421 18 residues pruned to eliminate duplicates Z: 6 2.865 1.619 0.420 0.388 0.600 0.400 CB 1.046 Z: 7 3.568 1.477 0.287 0.656 0.833 0.333 CB 0.795 Z: 11 5.888 1.772 0.551 0.399 0.700 0.400 CB 1.077 18 residues pruned to eliminate duplicates Z: 7 9.246 2.000 0.032 0.674 1.000 0.667 CB 1.556 7 residues pruned to eliminate duplicates Z: 7 4.032 1.740 0.103 0.533 0.667 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 28 9.843 1.840 0.462 0.406 0.741 0.481 CB 1.050 28 residues pruned to eliminate duplicates Z: 11 5.005 1.767 0.755 0.223 0.700 0.400 CB 1.009 10 residues pruned to eliminate duplicates Z: 8 3.373 1.888 0.172 0.226 0.571 0.286 N 1.389 8 residues pruned to eliminate duplicates Z: 6 11.421 1.927 0.819 0.844 1.000 1.000 CB 1.084 Z: 8 7.734 1.973 0.350 0.470 0.857 0.714 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 3.770 1.696 0.319 0.307 0.800 0.200 N 1.168 Z: 7 4.167 1.773 0.443 0.589 1.000 0.667 CB 0.611 7 residues pruned to eliminate duplicates Z: 17 24.581 1.963 0.633 0.863 1.000 0.750 CB 1.406 17 residues pruned to eliminate duplicates Z: 9 5.503 1.762 0.189 0.420 1.000 0.500 CB 1.009 Z: 6 6.835 1.629 0.872 0.416 0.800 0.200 CB 1.368 Z: 13 14.451 1.886 0.747 0.885 0.917 0.833 CB 0.997 13 residues pruned to eliminate duplicates Z: 9 7.176 1.719 0.473 0.378 0.875 0.625 CB 1.305 8 residues pruned to eliminate duplicates 6 1.833 1.501 -0.029 0.340 0.800 0.400 CB 0.837 ? Z: 13 13.070 2.006 0.406 0.674 0.917 0.750 CB 1.243 13 residues pruned to eliminate duplicates Z: 8 5.580 1.751 0.339 0.510 0.714 0.571 CB 1.247 6 1.239 1.541 -0.243 0.307 0.600 0.200 CB 0.981 ? Z: 15 14.732 1.768 0.497 0.622 1.000 0.643 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 6.224 1.792 0.057 0.823 0.800 0.600 O 1.388 6 residues pruned to eliminate duplicates Z: 11 13.573 1.820 0.776 0.669 1.000 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 12 4.979 1.587 0.525 0.504 0.727 0.636 CB 0.850 12 residues pruned to eliminate duplicates Z: 12 4.520 1.546 0.245 0.344 0.818 0.364 CB 1.026 6 residues pruned to eliminate duplicates Z: 6 3.048 1.668 0.224 0.488 0.600 0.600 CB 1.126 Z: 8 4.609 1.539 0.529 0.458 0.714 0.571 CB 1.082 Z: 7 4.412 1.348 0.679 0.791 1.000 0.667 N 0.616 Z: 8 10.166 1.549 0.751 0.799 0.857 0.714 CB 1.272 8 residues pruned to eliminate duplicates Z: 21 12.350 1.805 0.703 0.336 0.850 0.500 CB 1.265 40 residues pruned to eliminate duplicates Z: 6 4.753 1.796 0.374 0.327 0.800 0.600 CB 1.302 Z: 11 6.139 1.977 0.318 0.829 0.900 0.800 CB 0.623 11 residues pruned to eliminate duplicates Z: 12 4.732 1.643 0.515 0.358 0.818 0.455 CB 0.816 12 residues pruned to eliminate duplicates Z: 10 6.919 1.821 0.216 0.591 0.778 0.667 CB 1.227 11 residues pruned to eliminate duplicates Z: 12 3.467 1.528 0.388 0.206 0.636 0.364 CB 1.097 Z: 6 4.581 1.527 0.605 0.600 0.800 0.400 N 0.950 Z: 15 13.953 1.678 0.571 0.721 0.929 0.714 CB 1.247 12 residues pruned to eliminate duplicates Z: 15 13.212 1.898 0.654 0.657 1.000 0.857 CB 0.972 Z: 6 3.181 1.541 0.496 0.677 0.600 0.600 CB 0.874 6 residues pruned to eliminate duplicates Z: 7 3.773 1.418 -0.074 0.518 1.000 0.833 O 1.153 Z: 11 5.457 1.934 -0.030 0.551 0.900 0.500 CB 0.972 Z: 13 5.565 1.823 0.347 0.402 0.667 0.417 CB 1.088 6 1.872 1.615 -0.195 0.389 0.600 0.400 O 1.207 ? Z: 9 4.731 1.795 0.046 0.357 0.750 0.500 CB 1.386 Z: 6 2.190 1.516 0.480 0.510 0.600 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 21 25.459 1.837 0.799 0.906 1.000 0.650 CB 1.225 20 residues pruned to eliminate duplicates Z: 23 13.209 1.870 0.497 0.414 0.818 0.591 CB 1.345 23 residues pruned to eliminate duplicates Z: 9 3.926 1.914 0.265 0.227 0.625 0.250 CB 1.261 9 residues pruned to eliminate duplicates Z: 12 5.840 1.659 0.810 0.440 0.727 0.545 CB 0.858 12 residues pruned to eliminate duplicates Z: 7 2.953 1.487 0.231 0.248 1.000 0.333 N 0.881 Z: 6 6.580 1.762 0.680 0.801 0.800 0.600 CB 0.955 Z: 7 13.700 1.939 0.707 0.741 1.000 0.667 CB 1.363 Z: 10 9.688 1.892 0.607 0.469 0.778 0.333 CB 1.409 Z: 15 10.748 1.967 0.514 0.631 0.857 0.714 CB 0.995 15 residues pruned to eliminate duplicates Z: 26 19.438 1.929 0.513 0.576 0.920 0.640 CB 1.346 26 residues pruned to eliminate duplicates Z: 6 4.818 1.826 0.271 0.336 0.800 0.400 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 5.616 1.817 -0.027 0.630 0.857 0.286 CB 1.239 8 residues pruned to eliminate duplicates Z: 7 5.665 1.634 0.330 0.522 0.833 0.667 CB 1.249 Z: 14 11.142 1.652 0.617 0.591 0.846 0.769 N 1.253 14 residues pruned to eliminate duplicates Z: 6 5.684 1.851 0.714 0.391 0.800 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 20 10.917 1.973 0.435 0.401 0.789 0.526 CB 1.243 20 residues pruned to eliminate duplicates Z: 7 3.968 1.653 0.641 0.406 0.500 0.333 N 1.319 Z: 9 6.357 1.762 0.493 0.306 1.000 0.375 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 7.212 1.808 0.500 0.466 0.875 0.625 CB 1.112 9 residues pruned to eliminate duplicates Z: 31 17.710 1.808 0.655 0.603 0.800 0.567 CB 1.225 40 residues pruned to eliminate duplicates Z: 10 7.623 1.868 0.115 0.531 0.889 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 10 3.045 1.475 0.430 0.311 0.667 0.333 CB 0.890 Z: 11 17.221 2.059 0.737 0.814 0.900 0.800 CB 1.288 11 residues pruned to eliminate duplicates Z: 12 4.165 1.623 0.197 0.455 0.909 0.636 CB 0.744 Z: 37 11.785 1.758 0.443 0.325 0.778 0.472 CB 1.207 29 residues pruned to eliminate duplicates Z: 7 3.360 1.518 0.471 0.226 0.667 0.333 C 1.269 Z: 18 20.226 1.898 0.919 0.869 0.941 0.529 CB 1.045 17 residues pruned to eliminate duplicates Z: 19 13.783 1.862 0.954 0.441 0.722 0.500 CB 1.314 19 residues pruned to eliminate duplicates Z: 15 19.949 1.947 0.748 0.893 0.929 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 9 5.523 1.682 0.370 0.389 0.875 0.375 N 1.089 Z: 13 8.276 1.858 0.399 0.316 0.833 0.583 CB 1.351 13 residues pruned to eliminate duplicates Z: 22 7.123 1.817 0.254 0.300 0.714 0.333 CB 1.194 22 residues pruned to eliminate duplicates Z: 29 17.045 1.887 0.458 0.494 0.857 0.643 CB 1.373 29 residues pruned to eliminate duplicates Z: 6 4.093 1.573 0.339 0.652 0.800 0.800 CB 0.943 7 residues pruned to eliminate duplicates Z: 14 4.287 1.512 0.305 0.249 0.769 0.615 CB 1.046 10 residues pruned to eliminate duplicates Z: 15 13.005 1.682 0.712 0.689 0.857 0.786 CB 1.184 15 residues pruned to eliminate duplicates Z: 6 6.094 1.717 0.477 0.457 0.800 0.600 CB 1.403 Z: 9 4.987 1.909 0.098 0.373 0.750 0.375 CB 1.286 9 residues pruned to eliminate duplicates Z: 11 7.837 1.863 0.301 0.418 0.900 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 6 2.541 1.782 0.371 0.351 0.600 0.400 N 0.911 Z: 29 21.039 1.909 0.575 0.534 0.929 0.607 CB 1.378 26 residues pruned to eliminate duplicates Z: 15 3.792 1.537 0.476 0.349 0.643 0.286 CB 0.818 14 residues pruned to eliminate duplicates Z: 8 3.448 1.644 0.144 0.496 0.857 0.429 CB 0.812 6 residues pruned to eliminate duplicates Z: 14 9.707 1.755 0.486 0.870 0.923 0.846 CB 0.816 6 residues pruned to eliminate duplicates Z: 6 6.051 1.708 0.044 0.677 1.000 0.800 CB 1.289 5 residues pruned to eliminate duplicates 6 1.838 1.076 0.524 0.298 0.800 0.400 O 0.786 ? Z: 6 2.794 1.655 0.081 0.417 0.600 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 8 4.800 1.426 0.617 0.381 0.857 0.429 CB 1.041 6 1.770 1.353 0.759 0.278 0.400 0.400 CA 1.069 ? Z: 20 10.873 2.021 0.478 0.489 0.842 0.737 CB 1.002 24 residues pruned to eliminate duplicates Z: 10 3.868 1.492 0.128 0.387 0.889 0.444 CB 0.972 Z: 10 6.025 1.742 0.496 0.365 0.889 0.556 CB 1.002 7 residues pruned to eliminate duplicates Z: 22 5.845 1.794 0.547 0.235 0.667 0.381 CB 0.938 22 residues pruned to eliminate duplicates Z: 14 11.903 1.852 0.608 0.563 0.846 0.692 CB 1.233 14 residues pruned to eliminate duplicates Z: 6 7.146 1.673 0.630 0.845 1.000 0.800 N 0.871 Z: 12 4.775 1.614 0.220 0.427 0.727 0.455 CB 1.085 Z: 6 3.126 1.517 0.141 0.462 0.800 0.600 O 1.049 Z: 15 10.345 1.724 0.481 0.544 0.857 0.500 CB 1.210 15 residues pruned to eliminate duplicates Z: 7 2.975 1.619 0.299 0.388 0.833 0.333 CB 0.780 6 residues pruned to eliminate duplicates Z: 23 8.353 1.707 0.354 0.389 0.773 0.591 CB 1.122 23 residues pruned to eliminate duplicates Z: 10 10.435 1.957 0.935 0.372 0.667 0.444 N 1.580 10 residues pruned to eliminate duplicates Z: 7 3.832 1.456 0.024 0.731 1.000 0.667 O 0.852 7 residues pruned to eliminate duplicates Z: 16 7.653 1.812 0.610 0.279 0.667 0.400 CB 1.304 16 residues pruned to eliminate duplicates Z: 7 5.262 1.550 0.672 0.378 0.667 0.333 CB 1.415 Z: 18 11.713 1.952 0.461 0.471 0.765 0.412 CB 1.342 18 residues pruned to eliminate duplicates Z: 8 5.272 1.900 0.395 0.403 0.714 0.714 CB 1.165 Z: 10 6.437 1.810 0.571 0.307 0.778 0.556 CB 1.202 Z: 8 3.087 1.664 0.587 0.307 0.571 0.571 CB 0.958 Z: 19 9.774 1.680 0.330 0.536 0.778 0.500 CB 1.280 23 residues pruned to eliminate duplicates Z: 15 11.166 1.888 0.588 0.586 0.929 0.786 CB 0.987 15 residues pruned to eliminate duplicates Z: 19 12.356 1.943 0.395 0.555 0.944 0.833 CB 1.078 19 residues pruned to eliminate duplicates Z: 13 11.460 1.913 1.032 0.559 0.667 0.583 CB 1.206 Z: 11 5.919 1.555 0.633 0.434 0.700 0.400 O 1.127 11 residues pruned to eliminate duplicates Z: 6 5.455 1.470 0.668 0.581 0.800 0.600 N 1.150 Z: 7 2.447 1.675 0.875 0.152 0.333 0.333 CB 1.465 Z: 13 5.713 1.503 0.229 0.440 0.833 0.333 CB 1.139 Z: 7 3.865 1.363 0.714 0.382 0.833 0.333 CB 0.919 Z: 13 8.231 1.657 0.477 0.492 0.833 0.667 CB 1.175 Z: 6 9.028 1.862 0.322 0.755 1.000 0.800 CB 1.307 5 residues pruned to eliminate duplicates Z: 6 2.800 1.333 0.782 0.455 1.000 0.400 O 0.552 Z: 7 4.567 1.694 0.278 0.582 0.833 0.833 CB 0.955 7 residues pruned to eliminate duplicates Z: 11 4.993 1.799 0.322 0.271 0.800 0.400 CB 1.077 20 residues pruned to eliminate duplicates Z: 9 9.858 1.738 1.187 0.821 0.875 0.500 CB 0.793 7 residues pruned to eliminate duplicates Z: 11 16.222 1.806 0.612 0.740 1.000 0.900 CB 1.421 12 residues pruned to eliminate duplicates Z: 8 2.747 1.538 0.229 0.102 0.714 0.286 O 1.276 Z: 10 5.192 1.624 1.088 0.800 1.000 0.778 CB 0.393 Z: 12 8.472 1.758 0.622 0.515 0.818 0.636 CB 1.079 10 residues pruned to eliminate duplicates Z: 10 10.433 1.947 0.741 0.594 0.778 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 7 3.333 1.499 0.879 0.275 0.667 0.500 CB 0.935 Using tripeptides from previous cycle as seeds Z: 7 4.840 1.658 0.494 0.483 0.667 0.333 N 1.217 7 residues pruned to eliminate duplicates Z: 7 4.607 1.671 0.383 0.437 0.833 0.500 CB 1.043 6 residues pruned to eliminate duplicates Z: 7 11.010 1.833 0.837 0.893 1.000 0.833 CB 0.958 6 residues pruned to eliminate duplicates Z: 7 10.613 1.922 0.603 0.857 1.000 0.833 CB 1.036 7 residues pruned to eliminate duplicates Z: 6 10.082 1.989 0.758 0.848 1.000 1.000 CB 0.957 5 residues pruned to eliminate duplicates Z: 8 8.683 1.829 0.584 0.850 1.000 0.857 CB 0.839 8 residues pruned to eliminate duplicates Z: 10 10.482 1.824 0.699 0.874 1.000 0.889 CB 0.821 8 residues pruned to eliminate duplicates Z: 11 8.927 1.738 0.660 0.796 1.000 0.500 CB 0.755 10 residues pruned to eliminate duplicates Z: 9 9.484 1.829 0.793 0.744 0.875 0.625 CB 0.939 10 residues pruned to eliminate duplicates Z: 9 7.588 1.811 0.965 0.737 0.875 0.750 CB 0.697 9 residues pruned to eliminate duplicates Z: 22 10.543 1.843 0.572 0.471 0.762 0.524 CB 1.073 28 residues pruned to eliminate duplicates Z: 6 5.222 1.598 0.804 0.484 0.800 0.400 O 1.029 Z: 7 5.100 1.750 0.200 0.434 0.833 0.500 O 1.274 13 residues pruned to eliminate duplicates Z: 11 6.827 1.862 0.223 0.310 0.800 0.600 CB 1.463 11 residues pruned to eliminate duplicates Z: 8 6.705 1.806 0.084 0.578 0.857 0.571 CB 1.401 8 residues pruned to eliminate duplicates Z: 7 9.352 1.788 0.237 0.823 1.000 1.000 CB 1.305 7 residues pruned to eliminate duplicates Z: 11 6.593 1.743 0.160 0.474 0.800 0.400 CB 1.323 11 residues pruned to eliminate duplicates Z: 8 7.449 1.782 0.195 0.681 1.000 0.714 CB 1.119 8 residues pruned to eliminate duplicates Z: 8 7.492 1.746 0.300 0.666 1.000 0.571 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 3.579 1.476 0.499 0.346 1.000 0.400 CB 0.855 Z: 6 4.231 1.329 0.443 0.472 1.000 0.600 O 1.015 Z: 6 5.209 1.605 0.562 0.354 1.000 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 15 14.114 1.845 0.525 0.515 0.929 0.429 CB 1.423 15 residues pruned to eliminate duplicates Z: 6 3.722 1.491 0.742 0.330 0.800 0.400 CA 0.965 6 residues pruned to eliminate duplicates Z: 15 9.511 1.820 0.623 0.429 0.714 0.571 CB 1.296 15 residues pruned to eliminate duplicates Z: 14 10.073 1.907 0.577 0.494 0.692 0.615 CB 1.350 14 residues pruned to eliminate duplicates Z: 13 16.372 1.968 0.647 0.619 1.000 0.583 CB 1.304 13 residues pruned to eliminate duplicates Z: 12 12.825 1.897 0.668 0.642 0.818 0.727 CB 1.307 12 residues pruned to eliminate duplicates Z: 9 8.139 1.713 0.441 0.468 1.000 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 8 5.867 1.855 0.138 0.428 0.857 0.429 CB 1.321 8 residues pruned to eliminate duplicates Z: 8 5.957 1.836 0.215 0.316 1.000 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 18 9.223 1.791 0.538 0.332 0.882 0.529 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 3.100 1.269 0.344 0.351 0.833 0.667 N 1.046 Z: 6 3.030 1.248 0.437 0.414 1.000 0.400 CB 0.827 6 residues pruned to eliminate duplicates Z: 11 9.055 1.708 0.579 0.530 0.900 0.400 CB 1.145 18 residues pruned to eliminate duplicates Z: 6 3.964 1.342 0.545 0.372 1.000 0.800 N 0.980 6 residues pruned to eliminate duplicates Z: 14 8.687 1.689 0.243 0.543 0.846 0.615 N 1.301 13 residues pruned to eliminate duplicates Z: 7 4.708 1.826 0.037 0.354 0.833 0.167 O 1.427 7 residues pruned to eliminate duplicates Z: 10 17.667 2.106 0.564 0.605 1.000 0.667 CB 1.617 10 residues pruned to eliminate duplicates Z: 9 9.879 2.119 0.283 0.588 0.750 0.750 CB 1.574 9 residues pruned to eliminate duplicates Z: 11 9.739 1.994 0.380 0.505 0.800 0.500 CB 1.392 11 residues pruned to eliminate duplicates Z: 11 11.723 2.172 0.416 0.455 0.800 0.400 CB 1.578 11 residues pruned to eliminate duplicates Z: 14 8.922 2.002 0.614 0.329 0.769 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 12 13.477 2.037 0.586 0.477 0.909 0.636 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 17.515 2.148 0.753 0.597 0.889 0.556 CB 1.590 10 residues pruned to eliminate duplicates Z: 21 13.074 1.850 0.474 0.469 0.800 0.400 CB 1.383 21 residues pruned to eliminate duplicates Z: 6 5.300 1.892 0.370 0.495 0.800 0.200 CB 1.149 Z: 7 3.874 1.830 0.875 0.550 0.833 0.500 CB 0.527 6 residues pruned to eliminate duplicates Z: 10 9.295 1.705 1.027 0.728 1.000 0.667 CB 0.730 7 residues pruned to eliminate duplicates 6 1.735 1.819 0.306 0.627 0.800 0.600 CB 0.362 ? Z: 7 2.614 1.762 0.690 0.496 0.667 0.667 CB 0.540 6 residues pruned to eliminate duplicates Z: 12 7.267 1.593 0.831 0.609 0.909 0.636 CB 0.745 10 residues pruned to eliminate duplicates Z: 19 28.698 1.915 0.811 0.886 1.000 1.000 CB 1.407 19 residues pruned to eliminate duplicates Z: 19 13.512 1.812 0.830 0.622 0.944 0.667 CB 0.906 20 residues pruned to eliminate duplicates Z: 18 22.404 1.961 0.699 0.847 1.000 0.824 CB 1.211 18 residues pruned to eliminate duplicates Z: 16 19.741 1.952 0.494 0.800 0.933 0.867 CB 1.441 16 residues pruned to eliminate duplicates Z: 26 18.822 1.858 0.702 0.732 0.880 0.720 CB 1.097 26 residues pruned to eliminate duplicates Z: 24 18.622 1.919 0.654 0.720 0.870 0.696 CB 1.154 24 residues pruned to eliminate duplicates Z: 26 21.380 1.876 0.656 0.698 0.960 0.720 CB 1.196 26 residues pruned to eliminate duplicates Z: 14 24.127 2.037 0.907 0.813 0.923 0.692 CB 1.421 14 residues pruned to eliminate duplicates Z: 28 23.136 1.830 0.838 0.701 0.963 0.519 CB 1.145 28 residues pruned to eliminate duplicates Z: 20 17.117 1.901 0.783 0.641 0.947 0.632 CB 1.071 20 residues pruned to eliminate duplicates Z: 17 23.432 1.979 0.896 0.889 0.875 0.500 CB 1.285 17 residues pruned to eliminate duplicates Z: 14 23.608 2.040 0.878 0.776 1.000 0.462 CB 1.339 14 residues pruned to eliminate duplicates Z: 19 25.308 1.903 0.931 0.781 0.944 0.722 CB 1.342 19 residues pruned to eliminate duplicates Z: 34 20.693 1.876 0.732 0.654 0.848 0.485 CB 1.132 34 residues pruned to eliminate duplicates Z: 37 23.746 1.937 0.800 0.612 0.861 0.500 CB 1.186 47 residues pruned to eliminate duplicates Z: 17 29.910 2.001 1.099 0.880 0.938 0.438 CB 1.375 17 residues pruned to eliminate duplicates Z: 26 13.668 1.832 0.447 0.587 0.840 0.600 CB 1.130 26 residues pruned to eliminate duplicates Z: 20 8.851 1.738 0.434 0.482 0.789 0.368 CB 1.051 20 residues pruned to eliminate duplicates Z: 28 23.533 1.890 0.687 0.656 0.926 0.444 CB 1.327 28 residues pruned to eliminate duplicates Z: 23 10.490 1.855 0.429 0.434 0.864 0.591 CB 1.046 23 residues pruned to eliminate duplicates Z: 10 7.723 1.988 0.322 0.338 0.889 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 8 7.552 2.060 0.284 0.368 0.857 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 8 10.168 2.048 0.315 0.466 1.000 0.714 CB 1.478 8 residues pruned to eliminate duplicates Z: 12 6.283 1.930 0.372 0.329 0.727 0.455 CB 1.186 12 residues pruned to eliminate duplicates Z: 12 6.637 1.938 0.349 0.355 0.818 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 14 7.064 1.788 0.507 0.342 0.769 0.385 CB 1.123 14 residues pruned to eliminate duplicates Z: 13 10.046 1.794 0.373 0.418 1.000 0.667 CB 1.282 13 residues pruned to eliminate duplicates Z: 11 5.409 1.915 0.358 0.243 0.700 0.700 CB 1.266 Z: 6 4.059 1.513 0.736 0.300 0.800 0.400 C 1.080 7 residues pruned to eliminate duplicates Z: 6 3.646 1.350 0.811 0.361 0.800 0.000 O 0.968 16 residues pruned to eliminate duplicates Z: 19 8.752 1.718 0.480 0.253 0.778 0.278 CB 1.385 13 residues pruned to eliminate duplicates 6 1.776 1.367 0.894 0.390 0.800 0.600 N 0.431 ? Z: 6 3.903 1.742 0.126 0.267 0.800 0.000 O 1.451 6 residues pruned to eliminate duplicates Z: 20 13.382 1.929 0.433 0.357 0.947 0.474 CB 1.369 20 residues pruned to eliminate duplicates Z: 11 9.311 1.842 0.371 0.471 0.900 0.400 O 1.334 11 residues pruned to eliminate duplicates Z: 12 6.519 1.871 0.398 0.357 0.636 0.455 CB 1.379 12 residues pruned to eliminate duplicates Z: 14 11.263 1.880 0.333 0.545 0.923 0.538 CB 1.293 22 residues pruned to eliminate duplicates Z: 7 8.226 1.716 0.857 0.452 0.833 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 19 17.538 2.005 0.627 0.492 0.833 0.500 CB 1.533 19 residues pruned to eliminate duplicates Z: 13 23.337 2.289 0.595 0.639 1.000 0.667 CB 1.620 13 residues pruned to eliminate duplicates Z: 21 16.226 1.924 0.775 0.501 0.850 0.500 CB 1.248 20 residues pruned to eliminate duplicates Z: 9 7.984 1.671 0.142 0.628 1.000 0.625 O 1.312 10 residues pruned to eliminate duplicates Z: 7 10.595 1.660 0.635 0.724 1.000 0.500 O 1.302 8 residues pruned to eliminate duplicates Z: 7 10.355 1.811 0.536 0.706 1.000 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 15 19.411 2.068 0.702 0.533 0.929 0.357 CB 1.535 25 residues pruned to eliminate duplicates Z: 11 12.847 1.750 0.970 0.535 0.800 0.300 N 1.423 9 residues pruned to eliminate duplicates Z: 6 6.448 1.597 0.670 0.417 1.000 0.400 CB 1.180 7 residues pruned to eliminate duplicates Z: 16 10.965 1.808 0.864 0.888 0.867 0.600 CB 0.698 15 residues pruned to eliminate duplicates Z: 16 12.845 1.801 0.978 0.782 0.933 0.533 CB 0.778 16 residues pruned to eliminate duplicates Z: 15 7.893 1.815 0.685 0.722 0.857 0.500 CB 0.658 15 residues pruned to eliminate duplicates Z: 10 7.011 1.791 0.408 0.416 0.778 0.222 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 6.076 1.353 0.792 0.437 1.000 0.800 N 1.196 6 residues pruned to eliminate duplicates Z: 6 6.177 1.798 0.450 0.437 0.800 0.600 CB 1.414 6 residues pruned to eliminate duplicates Z: 7 4.720 1.785 0.317 0.383 0.667 0.500 CB 1.393 7 residues pruned to eliminate duplicates Z: 18 5.450 1.753 0.028 0.305 0.765 0.529 CB 1.192 18 residues pruned to eliminate duplicates Z: 6 4.634 1.562 0.452 0.377 0.800 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 10 14.421 1.856 0.529 0.741 1.000 1.000 CB 1.365 10 residues pruned to eliminate duplicates Z: 12 17.062 1.807 0.609 0.770 1.000 0.818 CB 1.393 12 residues pruned to eliminate duplicates Z: 12 11.401 1.833 0.704 0.563 0.727 0.545 CB 1.424 12 residues pruned to eliminate duplicates Z: 12 14.093 1.841 0.582 0.660 0.909 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 8 15.237 1.933 0.569 0.796 1.000 0.714 CB 1.464 8 residues pruned to eliminate duplicates Z: 13 14.014 1.764 0.476 0.671 1.000 0.583 CB 1.327 13 residues pruned to eliminate duplicates Z: 14 13.136 1.762 0.559 0.715 0.923 0.923 CB 1.182 14 residues pruned to eliminate duplicates Z: 15 15.298 1.754 0.554 0.686 0.929 0.857 CB 1.362 15 residues pruned to eliminate duplicates Z: 17 11.629 1.601 0.599 0.662 0.875 0.750 CB 1.117 15 residues pruned to eliminate duplicates Z: 13 16.352 1.906 0.660 0.879 1.000 0.917 CB 1.082 20 residues pruned to eliminate duplicates Z: 15 16.788 1.801 0.690 0.877 1.000 0.714 CB 1.071 15 residues pruned to eliminate duplicates Z: 13 9.974 1.737 0.874 0.608 0.833 0.500 CB 0.958 10 residues pruned to eliminate duplicates Z: 16 16.104 1.817 0.589 0.917 1.000 0.800 CB 1.016 16 residues pruned to eliminate duplicates Z: 18 15.859 1.816 0.794 0.721 0.941 0.765 CB 1.027 18 residues pruned to eliminate duplicates Z: 10 13.522 1.911 0.512 0.763 0.889 0.444 N 1.389 10 residues pruned to eliminate duplicates Z: 16 11.522 1.776 0.709 0.573 0.800 0.533 CB 1.142 23 residues pruned to eliminate duplicates Z: 16 22.700 1.955 0.845 0.891 0.933 0.733 CB 1.252 16 residues pruned to eliminate duplicates Z: 16 23.349 1.959 0.852 0.858 0.933 0.800 CB 1.311 18 residues pruned to eliminate duplicates Z: 7 11.668 2.005 0.825 0.552 0.833 0.167 N 1.485 7 residues pruned to eliminate duplicates Z: 10 6.446 2.043 0.485 0.472 0.444 0.444 CB 1.639 10 residues pruned to eliminate duplicates Z: 18 16.014 2.006 0.675 0.601 0.765 0.471 CB 1.372 18 residues pruned to eliminate duplicates Z: 9 2.542 1.825 1.019 0.297 0.250 0.125 CB 1.224 Z: 13 14.724 1.826 0.668 0.692 0.917 0.583 CB 1.278 22 residues pruned to eliminate duplicates Z: 14 12.067 1.816 0.712 0.525 0.769 0.308 CB 1.366 14 residues pruned to eliminate duplicates Z: 20 13.803 2.025 0.733 0.528 0.737 0.421 CB 1.191 20 residues pruned to eliminate duplicates Z: 19 14.283 1.897 0.640 0.631 0.833 0.611 CB 1.149 19 residues pruned to eliminate duplicates Z: 17 15.764 1.902 0.535 0.771 0.938 0.500 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 9.958 1.859 0.787 0.348 0.778 0.111 CB 1.514 10 residues pruned to eliminate duplicates Z: 16 21.338 2.015 0.767 0.810 0.867 0.467 CB 1.363 16 residues pruned to eliminate duplicates Z: 12 16.751 2.016 0.776 0.793 0.818 0.455 CB 1.333 12 residues pruned to eliminate duplicates Z: 12 13.229 2.041 0.703 0.711 0.727 0.182 CB 1.303 12 residues pruned to eliminate duplicates Z: 20 24.275 2.050 0.687 0.695 0.895 0.684 CB 1.506 20 residues pruned to eliminate duplicates Z: 25 20.204 2.026 0.620 0.621 0.875 0.542 CB 1.282 25 residues pruned to eliminate duplicates Z: 24 17.521 1.983 0.584 0.659 0.826 0.478 CB 1.215 24 residues pruned to eliminate duplicates Z: 16 22.895 2.071 0.748 0.810 0.933 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 28 23.881 2.026 0.798 0.662 0.815 0.481 CB 1.332 28 residues pruned to eliminate duplicates Z: 16 20.839 2.079 0.654 0.825 0.867 0.533 CB 1.362 16 residues pruned to eliminate duplicates Z: 30 18.552 1.986 0.602 0.604 0.828 0.448 CB 1.185 30 residues pruned to eliminate duplicates Z: 25 21.958 2.057 0.626 0.722 0.833 0.583 CB 1.316 25 residues pruned to eliminate duplicates Z: 25 21.282 2.006 0.685 0.699 0.833 0.625 CB 1.287 25 residues pruned to eliminate duplicates Z: 23 21.388 2.063 0.749 0.716 0.818 0.636 CB 1.270 23 residues pruned to eliminate duplicates Z: 21 11.575 2.001 0.382 0.524 0.700 0.250 CB 1.305 21 residues pruned to eliminate duplicates Z: 8 7.644 2.072 0.398 0.440 1.000 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 23 16.903 2.040 0.629 0.601 0.864 0.455 CB 1.140 23 residues pruned to eliminate duplicates Z: 9 5.486 2.064 0.423 0.295 0.875 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 13 6.639 1.804 0.547 0.289 0.750 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 8 7.108 2.039 0.723 0.424 0.857 0.571 CB 0.966 8 residues pruned to eliminate duplicates Z: 24 17.844 2.013 0.675 0.568 0.870 0.478 CB 1.188 24 residues pruned to eliminate duplicates Z: 31 12.087 1.936 0.470 0.429 0.800 0.600 CB 1.043 31 residues pruned to eliminate duplicates Z: 10 8.681 1.929 0.447 0.528 1.000 0.778 CB 1.009 10 residues pruned to eliminate duplicates Z: 12 9.880 1.987 0.198 0.582 1.000 0.727 CB 1.157 14 residues pruned to eliminate duplicates Z: 6 3.777 1.755 0.552 0.242 0.600 0.600 CA 1.392 6 residues pruned to eliminate duplicates Z: 15 7.190 1.850 0.262 0.489 0.786 0.429 CB 1.059 15 residues pruned to eliminate duplicates Z: 10 8.686 1.993 0.276 0.543 0.889 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 10 6.304 1.833 0.504 0.488 0.667 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 9 9.043 1.929 0.372 0.617 0.875 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 6 4.190 1.449 0.580 0.267 1.000 0.200 CA 1.068 6 residues pruned to eliminate duplicates Z: 11 9.047 1.886 0.493 0.495 0.900 0.400 CB 1.135 9 residues pruned to eliminate duplicates Z: 6 3.431 1.319 0.589 0.352 0.800 0.400 N 1.074 Z: 6 3.556 1.741 0.048 0.225 1.000 0.600 CB 1.202 6 residues pruned to eliminate duplicates Z: 9 9.069 1.969 0.248 0.582 0.875 0.625 CB 1.379 9 residues pruned to eliminate duplicates Z: 9 8.341 1.996 0.285 0.550 0.875 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 16 6.705 1.729 -0.039 0.457 0.933 0.400 CB 1.166 12 residues pruned to eliminate duplicates Z: 7 6.049 1.681 0.827 0.395 0.667 0.500 N 1.348 6 1.838 1.807 0.565 0.250 0.600 0.200 CB 0.646 ? Z: 6 2.412 1.462 0.316 0.237 0.800 0.600 CB 0.950 Z: 6 3.505 1.560 0.607 0.600 0.800 0.600 CB 0.710 Z: 6 4.196 1.524 0.491 0.475 0.800 0.600 N 1.059 Z: 6 4.080 1.548 0.533 0.434 0.800 0.400 N 1.029 6 residues pruned to eliminate duplicates Z: 11 15.307 2.049 0.818 0.688 0.900 0.900 CB 1.215 17 residues pruned to eliminate duplicates Z: 14 13.499 2.024 0.642 0.582 1.000 0.846 CB 1.042 14 residues pruned to eliminate duplicates Z: 14 12.070 2.027 0.596 0.504 0.923 0.615 CB 1.116 14 residues pruned to eliminate duplicates Z: 20 9.097 1.906 0.434 0.405 0.789 0.632 CB 1.069 20 residues pruned to eliminate duplicates Z: 21 9.393 1.973 0.456 0.351 0.700 0.400 CB 1.228 21 residues pruned to eliminate duplicates Z: 26 11.273 1.932 0.463 0.417 0.840 0.640 CB 1.036 26 residues pruned to eliminate duplicates Z: 38 16.260 1.915 0.475 0.517 0.811 0.622 CB 1.148 38 residues pruned to eliminate duplicates Z: 9 5.386 1.902 0.190 0.619 0.875 0.625 CB 0.859 9 residues pruned to eliminate duplicates Z: 18 7.454 1.925 0.418 0.472 0.765 0.588 CB 0.891 18 residues pruned to eliminate duplicates Z: 19 8.397 1.910 0.372 0.496 0.778 0.667 CB 0.974 19 residues pruned to eliminate duplicates Z: 61 16.789 1.914 0.379 0.341 0.833 0.450 CB 1.172 108 residues pruned to eliminate duplicates Z: 6 2.236 1.194 0.579 0.291 0.800 0.800 O 0.837 6 residues pruned to eliminate duplicates Z: 14 10.920 1.968 0.530 0.637 0.923 0.692 CB 0.959 14 residues pruned to eliminate duplicates Z: 16 10.405 1.913 0.579 0.544 0.933 0.733 CB 0.912 16 residues pruned to eliminate duplicates Z: 34 17.293 1.919 0.478 0.530 0.939 0.667 CB 1.096 39 residues pruned to eliminate duplicates 6 1.782 1.601 0.316 0.307 0.400 0.400 CB 1.172 ? Z: 7 5.713 1.832 0.499 0.203 0.833 0.333 CB 1.449 7 residues pruned to eliminate duplicates Z: 19 9.752 1.959 0.525 0.258 0.833 0.333 CB 1.218 19 residues pruned to eliminate duplicates Z: 21 10.739 1.919 0.463 0.387 0.750 0.400 CB 1.286 21 residues pruned to eliminate duplicates Z: 14 10.171 2.034 0.627 0.386 0.769 0.385 CB 1.250 14 residues pruned to eliminate duplicates Z: 15 7.334 2.012 0.445 0.418 0.643 0.357 CB 1.143 15 residues pruned to eliminate duplicates Z: 17 10.412 1.927 0.350 0.480 0.875 0.375 CB 1.168 17 residues pruned to eliminate duplicates Z: 16 15.868 1.968 0.650 0.672 0.867 0.667 CB 1.242 17 residues pruned to eliminate duplicates Z: 6 3.397 1.448 0.197 0.268 1.000 0.400 N 1.142 6 residues pruned to eliminate duplicates Z: 18 12.804 1.999 0.443 0.497 0.882 0.529 CB 1.225 18 residues pruned to eliminate duplicates Z: 14 15.289 1.975 0.568 0.574 1.000 0.538 CB 1.274 14 residues pruned to eliminate duplicates Z: 16 15.474 1.871 0.685 0.685 0.867 0.533 CB 1.234 16 residues pruned to eliminate duplicates Z: 17 14.767 1.897 0.572 0.658 0.938 0.500 CB 1.141 17 residues pruned to eliminate duplicates Z: 15 9.822 1.962 0.434 0.638 0.786 0.500 CB 1.044 15 residues pruned to eliminate duplicates Z: 19 8.701 1.860 0.627 0.475 0.722 0.444 CB 0.963 19 residues pruned to eliminate duplicates Z: 15 10.371 2.011 0.306 0.583 0.857 0.643 CB 1.137 13 residues pruned to eliminate duplicates Z: 19 21.136 2.033 0.621 0.855 0.944 0.722 CB 1.181 19 residues pruned to eliminate duplicates Z: 18 17.551 2.021 0.578 0.780 0.882 0.529 CB 1.182 18 residues pruned to eliminate duplicates Z: 17 18.078 2.063 0.674 0.776 0.875 0.562 CB 1.172 17 residues pruned to eliminate duplicates Z: 21 19.320 2.014 0.588 0.800 0.950 0.700 CB 1.094 21 residues pruned to eliminate duplicates Z: 17 15.465 2.059 0.593 0.742 0.812 0.688 CB 1.168 17 residues pruned to eliminate duplicates Z: 21 20.178 2.015 0.665 0.849 0.900 0.700 CB 1.107 21 residues pruned to eliminate duplicates Z: 18 14.673 1.979 0.751 0.708 0.824 0.706 CB 1.032 18 residues pruned to eliminate duplicates Z: 17 18.561 2.038 1.037 0.714 0.812 0.750 CB 1.133 17 residues pruned to eliminate duplicates Z: 17 16.358 2.044 0.650 0.710 0.812 0.562 CB 1.234 17 residues pruned to eliminate duplicates Z: 22 24.154 2.022 0.739 0.853 0.905 0.810 CB 1.224 22 residues pruned to eliminate duplicates Z: 23 22.051 2.006 0.636 0.785 0.955 0.682 CB 1.168 23 residues pruned to eliminate duplicates Z: 21 19.089 2.016 0.577 0.810 0.850 0.800 CB 1.206 21 residues pruned to eliminate duplicates Z: 21 24.568 2.039 0.719 0.878 0.950 0.650 CB 1.197 21 residues pruned to eliminate duplicates Z: 22 23.383 2.019 0.716 0.813 1.000 0.667 CB 1.121 23 residues pruned to eliminate duplicates Z: 20 23.435 2.033 0.811 0.908 0.895 0.789 CB 1.159 20 residues pruned to eliminate duplicates Z: 22 25.803 2.024 0.966 0.820 0.905 0.571 CB 1.185 22 residues pruned to eliminate duplicates Z: 23 20.789 1.981 0.875 0.795 0.864 0.636 CB 1.067 23 residues pruned to eliminate duplicates 10 1.541 1.328 0.486 0.069 0.667 0.222 CB 0.687 ? Z: 27 16.597 1.843 0.714 0.554 0.846 0.500 CB 1.155 12 residues pruned to eliminate duplicates Z: 6 4.428 1.641 0.598 0.403 0.800 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 9 11.803 1.903 0.639 0.664 0.875 0.750 N 1.314 9 residues pruned to eliminate duplicates Z: 11 10.319 1.853 0.664 0.520 0.900 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 31 18.904 1.876 0.619 0.525 0.867 0.600 CB 1.280 31 residues pruned to eliminate duplicates Z: 29 18.896 1.896 0.694 0.485 0.857 0.607 CB 1.317 29 residues pruned to eliminate duplicates Z: 25 14.197 1.822 0.511 0.430 0.875 0.458 CB 1.293 25 residues pruned to eliminate duplicates Z: 20 12.012 1.888 0.326 0.455 0.842 0.579 CB 1.368 20 residues pruned to eliminate duplicates Z: 22 14.651 1.884 0.672 0.534 0.857 0.619 CB 1.145 22 residues pruned to eliminate duplicates Z: 32 20.814 1.873 0.619 0.548 0.871 0.645 CB 1.351 32 residues pruned to eliminate duplicates Z: 53 21.289 1.804 0.600 0.448 0.846 0.538 CB 1.275 54 residues pruned to eliminate duplicates Z: 6 2.049 1.112 0.405 0.489 0.800 0.400 O 0.741 Z: 6 4.755 1.871 1.091 0.140 0.600 0.000 N 1.416 Z: 6 3.392 1.690 0.277 0.178 0.800 0.400 N 1.296 6 1.765 1.479 0.743 0.362 0.600 0.400 N 0.592 ? Z: 6 2.199 1.534 0.277 0.243 0.600 0.400 O 1.126 6 residues pruned to eliminate duplicates Z: 52 22.216 1.897 0.466 0.461 0.843 0.608 CB 1.380 69 residues pruned to eliminate duplicates Z: 8 6.287 1.557 0.384 0.416 0.857 0.286 O 1.405 8 residues pruned to eliminate duplicates Z: 29 22.233 1.909 0.635 0.592 0.929 0.643 CB 1.328 29 residues pruned to eliminate duplicates Z: 24 13.156 1.886 0.504 0.415 0.826 0.652 CB 1.280 24 residues pruned to eliminate duplicates Z: 30 18.559 1.853 0.591 0.550 0.862 0.621 CB 1.291 30 residues pruned to eliminate duplicates Z: 16 15.968 1.840 0.645 0.651 0.867 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 29 23.531 1.912 0.667 0.589 0.929 0.679 CB 1.380 29 residues pruned to eliminate duplicates Z: 39 16.028 1.910 0.262 0.477 0.895 0.421 CB 1.234 39 residues pruned to eliminate duplicates Z: 29 12.270 1.829 0.288 0.407 0.821 0.536 CB 1.321 29 residues pruned to eliminate duplicates Z: 29 16.610 1.872 0.477 0.460 0.893 0.500 CB 1.325 29 residues pruned to eliminate duplicates Z: 25 9.977 1.919 0.306 0.377 0.750 0.333 CB 1.235 25 residues pruned to eliminate duplicates Z: 11 9.141 2.017 0.171 0.425 0.900 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 12 10.873 2.027 0.443 0.447 0.818 0.455 CB 1.446 12 residues pruned to eliminate duplicates Z: 16 9.758 1.959 0.308 0.386 0.800 0.400 CB 1.386 16 residues pruned to eliminate duplicates Z: 27 10.533 1.804 0.508 0.371 0.808 0.500 CB 1.080 27 residues pruned to eliminate duplicates Z: 40 21.501 1.915 0.543 0.507 0.872 0.692 CB 1.327 40 residues pruned to eliminate duplicates Z: 14 12.172 1.937 0.593 0.429 0.846 0.692 CB 1.391 14 residues pruned to eliminate duplicates Z: 24 16.853 1.947 0.580 0.495 0.913 0.609 CB 1.257 23 residues pruned to eliminate duplicates Z: 6 5.120 1.408 0.749 0.460 1.000 0.400 CB 0.968 6 residues pruned to eliminate duplicates Z: 25 11.666 1.870 0.479 0.353 0.833 0.417 CB 1.211 25 residues pruned to eliminate duplicates Z: 20 12.523 1.779 0.739 0.408 0.895 0.632 CB 1.144 20 residues pruned to eliminate duplicates Z: 24 16.540 1.960 0.572 0.517 0.870 0.565 CB 1.265 24 residues pruned to eliminate duplicates Z: 18 15.206 1.889 0.657 0.456 0.941 0.529 CB 1.310 18 residues pruned to eliminate duplicates Z: 15 11.649 1.875 0.724 0.391 0.786 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 13 7.305 1.789 0.432 0.355 0.750 0.417 CB 1.284 13 residues pruned to eliminate duplicates Z: 26 14.277 1.884 0.553 0.512 0.760 0.520 CB 1.268 25 residues pruned to eliminate duplicates Z: 6 5.815 1.838 0.874 0.277 0.600 0.000 O 1.621 Z: 7 6.078 1.452 0.564 0.559 0.833 0.667 O 1.238 6 residues pruned to eliminate duplicates Z: 6 4.414 1.653 0.447 0.457 1.000 0.400 CB 0.863 6 residues pruned to eliminate duplicates Z: 14 4.740 1.748 0.354 0.279 0.692 0.231 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 11.901 1.907 0.935 0.543 1.000 0.667 CB 1.263 Z: 21 18.805 2.014 0.758 0.596 0.900 0.800 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 5.463 1.900 0.896 0.303 0.600 0.400 O 1.408 6 residues pruned to eliminate duplicates Z: 18 12.045 1.973 0.680 0.485 0.765 0.529 CB 1.170 13 residues pruned to eliminate duplicates Z: 6 3.156 1.419 0.285 0.337 0.800 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 23 18.819 2.060 0.767 0.536 0.818 0.591 CB 1.301 23 residues pruned to eliminate duplicates Z: 19 23.408 2.083 0.927 0.698 0.889 0.722 CB 1.292 20 residues pruned to eliminate duplicates Z: 18 17.091 2.073 0.664 0.636 0.824 0.647 CB 1.284 19 residues pruned to eliminate duplicates Z: 18 19.347 1.975 0.911 0.506 0.824 0.529 CB 1.502 11 residues pruned to eliminate duplicates Z: 8 4.595 1.474 0.884 0.365 0.857 0.429 CB 0.844 Z: 6 4.247 1.601 0.575 0.357 1.000 0.800 N 0.879 6 residues pruned to eliminate duplicates Z: 21 15.640 1.951 0.803 0.466 0.800 0.600 CB 1.286 21 residues pruned to eliminate duplicates Z: 13 19.006 2.078 1.027 0.603 0.917 0.750 CB 1.289 13 residues pruned to eliminate duplicates Z: 14 18.642 2.033 1.136 0.552 0.923 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 30 18.869 1.929 0.724 0.511 0.862 0.621 CB 1.209 28 residues pruned to eliminate duplicates Z: 7 4.395 1.469 1.129 0.338 0.667 0.500 O 1.027 7 residues pruned to eliminate duplicates Z: 7 4.443 1.907 0.336 0.181 0.667 0.333 N 1.569 7 residues pruned to eliminate duplicates Z: 29 16.158 1.926 0.675 0.472 0.857 0.607 CB 1.137 29 residues pruned to eliminate duplicates Z: 13 8.243 1.927 0.212 0.287 0.917 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 14 7.505 1.986 0.273 0.235 0.769 0.462 CB 1.456 14 residues pruned to eliminate duplicates Z: 14 9.561 1.909 0.386 0.365 0.846 0.308 CB 1.370 14 residues pruned to eliminate duplicates Z: 14 10.479 1.916 0.341 0.389 0.923 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 29 15.835 1.927 0.568 0.419 0.857 0.607 CB 1.257 30 residues pruned to eliminate duplicates Z: 6 8.539 1.928 0.279 0.748 1.000 0.800 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 7.745 1.589 1.125 0.421 0.857 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 11 5.954 1.659 0.236 0.452 0.900 0.500 CB 1.072 431 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 6 E: 7 F: 8 G: 15 H: 56 I: 16 J: 18 K: 19 L: 6 M: 7 N: 16 O: 11 P: 69 Q: 22 R: 55 S: 34 T: 40 U: 6 CC for partial structure against native data = 32.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.654, Connect. = 0.760 for dens.mod. cycle 1 = 0.308, Contrast = 0.748, Connect. = 0.783 for dens.mod. cycle 2 = 0.310, Contrast = 0.872, Connect. = 0.807 for dens.mod. cycle 3 = 0.309, Contrast = 0.879, Connect. = 0.808 for dens.mod. cycle 4 = 0.310, Contrast = 0.890, Connect. = 0.809 for dens.mod. cycle 5 = 0.310, Contrast = 0.890, Connect. = 0.810 for dens.mod. cycle 6 = 0.310, Contrast = 0.891, Connect. = 0.811 for dens.mod. cycle 7 = 0.310, Contrast = 0.889, Connect. = 0.811 for dens.mod. cycle 8 = 0.310, Contrast = 0.888, Connect. = 0.812 for dens.mod. cycle 9 = 0.310, Contrast = 0.886, Connect. = 0.812 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.85 - 4.63 - 4.04 - 3.67 - 3.41 - 3.20 - 3.03 - 2.88 - 2.74 - 2.61 0.751 0.789 0.791 0.718 0.697 0.685 0.665 0.695 0.624 0.533 0.865 0.917 0.921 0.864 0.842 0.845 0.827 0.862 0.819 0.698 N 3301 3324 3314 3275 3246 3417 3297 3274 3250 3195 Estimated mean FOM = 0.696 Pseudo-free CC = 70.08 % Best trace (cycle 2 with CC 34.94%) was saved as ./2gvh-2.6-parrot-noncs/2gvh-2.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 3.6 - FFTs and peak-searches 21.8 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 492.0 - Tripeptide search 3818.0 - Chain tracing 0.0 - NCS analysis 25.3 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:52:41 Total time: 4361.77 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 73.06 Used memory is bytes: 9988144