++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:34:58 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.ins Phases from ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.phi Native data from ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.hkl Listing output to ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.lst Phases output to ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.phs Poly-Ala trace output to ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 22751 Reflections read from file ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.phi 22751 Reflections read from file ./1vr0-2.5-parrot-hancs/1vr0-2.5-parrot-hancs.hkl 22751 Unique data, highest resolution = 2.490 Angstroms Anisotropic scaling: intensities multiplied by 0.000354h^2 -0.000048k^2 -0.000002l^2 +0.000000kl +0.000000hl +0.000000hk 788 Reflections with d > 2.690 and 0 in range 2.690 > d > 2.490 added Density sharpening factor set to 0.01 Fourier grid = 64 x 128 x 133 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|> = 0.768 = 0.300, Contrast = 0.397, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.527, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1793 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 535 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.916 1.959 0.909 0.921 1.000 0.857 CA 1.454 B: 14 8.207 1.835 0.324 0.263 0.846 0.538 CB 1.452 C: 14 23.342 1.996 0.694 0.929 1.000 0.846 CB 1.340 14 residues pruned to eliminate duplicates D: 8 5.290 1.749 0.848 0.534 0.571 0.429 CB 1.047 E: 18 21.376 2.010 0.673 0.700 0.824 0.765 CB 1.560 18 residues pruned to eliminate duplicates F: 13 21.012 2.015 0.511 0.900 1.000 1.000 CB 1.423 13 residues pruned to eliminate duplicates G: 18 18.744 1.723 0.885 0.632 0.941 0.588 CB 1.314 H: 17 22.476 1.823 0.739 0.871 1.000 0.875 CB 1.292 I: 16 22.949 1.932 0.913 0.761 0.867 0.600 CB 1.467 16 residues pruned to eliminate duplicates J: 11 16.988 1.889 0.546 0.917 1.000 0.900 CB 1.298 K: 6 6.065 1.587 0.423 0.659 0.800 0.400 N 1.295 L: 11 14.130 1.702 0.493 0.884 1.000 1.000 CB 1.270 M: 13 10.750 1.499 1.083 0.697 0.750 0.667 N 1.107 N: 13 16.821 1.866 0.900 0.831 0.917 0.583 CB 1.123 13 residues pruned to eliminate duplicates O: 21 22.518 1.761 0.694 0.863 1.000 0.800 CB 1.238 17 residues pruned to eliminate duplicates P: 15 17.102 1.632 0.699 0.795 0.929 0.857 N 1.370 15 residues pruned to eliminate duplicates Q: 20 8.600 1.498 0.374 0.342 0.947 0.579 N 1.201 R: 20 13.612 1.729 0.721 0.496 0.947 0.421 CB 1.112 S: 31 20.384 1.693 0.567 0.635 0.933 0.633 CB 1.324 T: 7 3.003 1.611 0.412 0.248 0.667 0.333 CB 1.081 U: 17 9.226 1.646 0.560 0.353 0.875 0.812 CB 1.204 17 residues pruned to eliminate duplicates V: 10 8.105 1.662 0.360 0.912 1.000 0.889 CB 0.847 6 1.802 1.360 0.576 0.599 0.800 0.800 CB 0.428 ? W: 8 7.703 1.691 0.437 0.725 0.857 0.857 CB 1.142 X: 14 18.722 1.757 0.981 0.878 0.846 0.769 CA 1.280 14 residues pruned to eliminate duplicates Y: 9 3.850 1.455 0.602 0.286 0.625 0.500 CA 1.188 Z: 7 7.523 1.753 0.540 0.586 0.833 0.833 CB 1.257 5 residues pruned to eliminate duplicates Z: 6 5.868 1.650 0.144 0.712 0.800 0.800 N 1.435 6 residues pruned to eliminate duplicates Z: 9 11.372 1.848 1.016 0.562 0.750 0.625 CB 1.356 Z: 11 7.900 1.698 0.459 0.378 0.900 0.700 O 1.277 11 residues pruned to eliminate duplicates Z: 17 22.703 1.723 0.978 0.876 1.000 0.750 CB 1.210 Z: 7 7.274 1.813 0.204 0.790 0.833 0.833 CB 1.266 7 residues pruned to eliminate duplicates Z: 20 15.391 1.624 0.695 0.777 0.789 0.579 CB 1.273 24 residues pruned to eliminate duplicates Z: 18 21.668 1.662 1.062 0.917 1.000 0.882 CB 1.082 18 residues pruned to eliminate duplicates Z: 15 15.988 1.766 0.689 0.822 1.000 0.929 CB 1.083 15 residues pruned to eliminate duplicates Z: 14 7.687 1.694 0.457 0.304 0.769 0.538 CB 1.398 Z: 17 18.630 1.795 0.640 0.881 0.938 0.938 CB 1.222 17 residues pruned to eliminate duplicates Z: 19 12.816 1.653 0.782 0.742 0.833 0.500 CB 0.992 19 residues pruned to eliminate duplicates Z: 19 24.303 1.759 0.958 0.874 1.000 0.833 CB 1.210 20 residues pruned to eliminate duplicates Z: 15 11.519 1.724 0.459 0.817 0.857 0.786 CB 1.084 15 residues pruned to eliminate duplicates Z: 12 10.055 1.512 0.651 0.802 0.818 0.636 CB 1.140 Z: 16 23.455 1.898 1.242 0.766 0.867 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 12 14.435 1.864 0.734 0.840 1.000 0.818 CB 1.005 12 residues pruned to eliminate duplicates Z: 17 11.331 1.737 0.790 0.363 0.750 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 10 6.505 1.667 0.788 0.388 0.778 0.556 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 16.574 1.813 0.735 0.783 0.900 0.700 CA 1.443 11 residues pruned to eliminate duplicates Z: 11 11.403 1.735 0.252 0.901 1.000 0.800 CB 1.185 Z: 10 11.749 1.748 0.493 0.759 0.889 0.778 O 1.340 10 residues pruned to eliminate duplicates Z: 12 13.101 1.633 0.930 0.688 0.909 0.545 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 6.212 1.546 0.979 0.405 0.778 0.444 CB 0.961 Z: 15 19.035 1.913 0.715 0.841 0.929 0.786 CB 1.245 11 residues pruned to eliminate duplicates Z: 13 13.034 1.599 0.660 0.853 0.917 0.667 CB 1.143 Z: 29 17.289 1.680 0.716 0.527 0.893 0.679 CB 1.236 30 residues pruned to eliminate duplicates Z: 7 6.320 1.893 0.136 0.321 1.000 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 7 8.640 1.687 0.515 0.481 1.000 0.667 CB 1.407 Z: 10 9.071 1.722 0.900 0.427 0.778 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 15 20.168 1.717 0.703 0.847 0.929 0.786 CB 1.474 15 residues pruned to eliminate duplicates Z: 14 16.420 1.660 0.673 0.849 1.000 0.769 CB 1.216 12 residues pruned to eliminate duplicates Z: 16 13.678 1.728 0.639 0.848 0.933 0.600 CB 0.991 16 residues pruned to eliminate duplicates Z: 49 21.514 1.750 0.847 0.467 0.854 0.479 CB 1.163 44 residues pruned to eliminate duplicates Z: 15 13.428 1.621 0.654 0.863 1.000 0.714 CB 0.982 10 residues pruned to eliminate duplicates Z: 17 14.775 1.651 0.579 0.846 1.000 0.750 CB 1.052 17 residues pruned to eliminate duplicates Z: 19 14.715 1.742 0.776 0.465 0.889 0.611 CB 1.307 14 residues pruned to eliminate duplicates Z: 10 19.618 1.743 1.012 0.923 1.000 0.889 CB 1.311 13 residues pruned to eliminate duplicates Z: 22 10.855 1.661 0.646 0.472 0.810 0.571 CB 1.102 22 residues pruned to eliminate duplicates Z: 15 26.142 1.915 0.934 0.885 1.000 0.857 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 17.223 1.837 1.064 0.805 1.000 0.667 CB 1.004 13 residues pruned to eliminate duplicates Z: 11 10.531 1.661 0.399 0.816 1.000 0.800 CB 1.089 11 residues pruned to eliminate duplicates Z: 6 2.075 1.472 0.139 0.458 0.800 0.400 CB 0.722 Z: 31 12.065 1.595 0.477 0.563 0.900 0.600 CB 0.977 12 residues pruned to eliminate duplicates Z: 17 23.350 1.721 1.095 0.942 1.000 0.750 CB 1.123 15 residues pruned to eliminate duplicates Z: 18 16.107 1.726 0.682 0.861 0.941 0.882 CB 1.050 18 residues pruned to eliminate duplicates Z: 7 2.665 1.541 0.379 0.516 0.667 0.667 CB 0.756 6 residues pruned to eliminate duplicates Z: 13 7.847 1.551 0.530 0.428 0.833 0.500 CB 1.234 Z: 10 5.425 1.538 0.541 0.427 0.778 0.444 CB 1.059 Z: 20 28.867 1.747 1.195 0.892 1.000 0.684 CB 1.241 20 residues pruned to eliminate duplicates Z: 15 15.867 1.919 0.679 0.630 0.857 0.786 CB 1.358 15 residues pruned to eliminate duplicates Z: 15 17.463 1.629 0.737 0.726 1.000 0.571 CB 1.346 15 residues pruned to eliminate duplicates Z: 7 5.182 1.549 0.613 0.339 0.833 0.500 O 1.211 Z: 11 14.579 1.658 0.675 0.861 1.000 0.800 O 1.220 11 residues pruned to eliminate duplicates Z: 8 3.566 1.507 0.456 0.488 0.714 0.429 N 0.870 Z: 15 22.456 1.861 0.700 0.915 1.000 0.929 CB 1.340 15 residues pruned to eliminate duplicates Z: 9 8.064 1.610 0.269 0.842 1.000 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 6 7.053 1.326 1.246 0.821 1.000 0.800 CB 0.802 Z: 6 3.781 1.545 0.594 0.611 0.800 0.400 CB 0.772 6 residues pruned to eliminate duplicates Z: 14 31.861 1.951 1.267 0.892 0.923 0.385 CB 1.555 14 residues pruned to eliminate duplicates Z: 13 14.830 1.721 0.600 0.830 0.833 0.750 CA 1.403 13 residues pruned to eliminate duplicates Z: 29 24.245 1.868 0.901 0.599 0.893 0.643 CB 1.314 29 residues pruned to eliminate duplicates Z: 31 25.721 1.897 0.743 0.648 0.900 0.633 CB 1.375 31 residues pruned to eliminate duplicates Z: 7 3.570 1.679 0.413 0.562 0.833 0.500 CB 0.694 7 1.832 1.677 0.774 0.575 0.667 0.667 CB 0.351 ? 6 1.674 1.333 1.085 0.634 0.800 0.400 CB 0.297 ? Z: 8 4.179 1.560 0.332 0.403 0.714 0.286 N 1.179 Z: 12 13.788 1.635 0.846 0.780 0.909 0.545 N 1.184 12 residues pruned to eliminate duplicates Z: 11 13.029 1.593 0.512 0.904 1.000 1.000 CB 1.219 11 residues pruned to eliminate duplicates Z: 9 4.843 1.632 0.520 0.377 0.875 0.625 CB 0.899 Z: 26 6.722 1.616 0.356 0.250 0.720 0.400 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 8.046 1.528 0.449 0.869 0.857 0.857 CB 1.171 8 residues pruned to eliminate duplicates Z: 15 16.869 1.699 0.745 0.894 1.000 0.714 CB 1.091 15 residues pruned to eliminate duplicates Z: 22 14.709 1.729 0.460 0.563 0.905 0.619 CB 1.323 22 residues pruned to eliminate duplicates Z: 21 23.459 1.743 0.916 0.868 0.900 0.750 CB 1.276 21 residues pruned to eliminate duplicates Z: 18 18.082 1.653 0.976 0.870 0.941 0.706 CB 1.041 18 residues pruned to eliminate duplicates Z: 6 6.393 1.735 0.389 0.843 1.000 0.800 CB 0.883 Z: 21 11.941 1.634 0.579 0.376 0.850 0.550 CB 1.389 21 residues pruned to eliminate duplicates Z: 11 20.696 1.698 0.969 0.869 1.000 0.600 CB 1.430 11 residues pruned to eliminate duplicates Z: 13 17.050 1.618 0.961 0.926 1.000 0.917 CB 1.088 Z: 13 5.839 1.372 0.414 0.449 0.917 0.500 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 8.558 1.644 0.574 0.553 1.000 1.000 CA 1.405 Z: 13 12.216 1.626 0.329 0.857 1.000 0.917 CB 1.203 11 residues pruned to eliminate duplicates Z: 10 8.004 1.530 0.307 0.864 1.000 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 18 7.871 1.580 0.309 0.381 0.882 0.471 CB 1.188 Z: 12 13.921 1.650 0.758 0.853 0.909 0.818 CB 1.176 12 residues pruned to eliminate duplicates Z: 8 11.105 1.822 0.498 0.565 0.857 0.857 CA 1.684 8 residues pruned to eliminate duplicates Z: 22 14.709 1.722 0.779 0.535 0.810 0.429 CB 1.250 22 residues pruned to eliminate duplicates Z: 13 16.051 1.665 0.818 0.916 1.000 0.917 CB 1.081 13 residues pruned to eliminate duplicates Z: 14 16.639 1.653 0.822 0.770 0.923 0.615 CB 1.307 14 residues pruned to eliminate duplicates Z: 10 3.740 1.497 0.493 0.177 0.778 0.444 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 4.538 1.518 0.228 0.442 0.833 0.667 CB 1.267 Z: 7 3.625 1.414 0.488 0.550 0.833 0.333 CB 0.804 Z: 13 30.819 2.056 1.289 0.925 0.917 0.833 CB 1.447 13 residues pruned to eliminate duplicates Z: 35 21.241 1.723 0.544 0.622 0.971 0.647 CB 1.258 33 residues pruned to eliminate duplicates Z: 26 11.220 1.564 0.678 0.532 0.880 0.440 CB 0.941 21 residues pruned to eliminate duplicates Z: 6 4.571 1.678 0.377 0.296 0.800 0.400 O 1.389 6 residues pruned to eliminate duplicates Z: 54 29.423 1.824 0.920 0.560 0.906 0.585 CB 1.203 55 residues pruned to eliminate duplicates Z: 13 19.087 1.737 0.771 0.810 0.917 0.500 CA 1.492 13 residues pruned to eliminate duplicates Z: 16 11.879 1.610 0.298 0.694 0.867 0.667 O 1.419 16 residues pruned to eliminate duplicates Z: 8 3.202 1.372 0.497 0.435 0.714 0.714 CB 0.882 8 residues pruned to eliminate duplicates 6 1.458 1.252 0.242 0.278 0.600 0.600 CB 0.898 ? Z: 9 3.762 1.605 0.545 0.496 0.625 0.625 CB 0.862 Z: 8 9.603 1.772 0.674 0.401 1.000 0.571 CB 1.359 Z: 10 3.804 1.443 0.359 0.384 0.778 0.556 CB 0.940 Z: 13 22.479 1.710 1.119 0.920 0.917 0.833 CB 1.376 13 residues pruned to eliminate duplicates Z: 13 18.802 1.586 0.861 0.863 1.000 0.917 O 1.349 13 residues pruned to eliminate duplicates Z: 14 13.204 1.534 0.828 0.804 0.846 0.769 CB 1.184 Z: 17 15.459 1.645 0.621 0.872 1.000 0.688 CB 1.056 17 residues pruned to eliminate duplicates Z: 6 2.620 1.619 0.263 0.837 0.800 0.800 CB 0.536 Z: 9 10.580 1.740 0.731 0.893 0.875 0.875 CB 1.019 9 residues pruned to eliminate duplicates Z: 14 10.825 1.762 0.489 0.691 0.846 0.692 CB 1.136 14 residues pruned to eliminate duplicates Z: 9 5.926 1.619 0.328 0.545 0.875 0.625 N 1.066 9 residues pruned to eliminate duplicates Z: 6 2.316 1.541 0.119 0.288 0.800 0.400 CB 0.953 Z: 7 7.021 1.724 0.278 0.690 1.000 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 13.539 1.827 0.693 0.745 1.000 1.000 CA 1.572 6 residues pruned to eliminate duplicates Z: 9 8.899 1.694 0.305 0.609 1.000 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 13 11.197 1.564 0.488 0.926 1.000 0.917 CB 0.974 13 residues pruned to eliminate duplicates Z: 6 6.512 1.546 0.516 0.611 1.000 0.600 N 1.118 Z: 8 7.474 1.594 0.304 0.868 1.000 0.857 CB 0.993 8 residues pruned to eliminate duplicates Z: 9 11.384 1.605 0.591 0.851 1.000 0.750 CB 1.166 Z: 17 24.133 1.908 1.047 0.794 0.938 0.625 CB 1.274 17 residues pruned to eliminate duplicates Z: 8 8.799 1.675 0.770 0.661 0.714 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 12 6.572 1.600 0.279 0.344 0.909 0.455 CB 1.262 12 residues pruned to eliminate duplicates Z: 16 16.451 1.587 0.904 0.883 0.933 0.467 CB 1.089 13 residues pruned to eliminate duplicates Z: 6 7.427 1.681 0.816 0.443 1.000 0.600 N 1.154 10 residues pruned to eliminate duplicates Z: 6 2.258 1.324 0.858 0.425 0.800 0.400 N 0.554 Z: 7 4.055 1.633 0.171 0.337 0.833 0.500 N 1.242 Z: 8 11.101 1.590 0.706 0.690 1.000 0.857 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 4.646 1.536 0.317 0.395 0.833 0.667 CB 1.256 Z: 9 8.061 1.611 0.379 0.824 1.000 0.875 CB 0.969 9 residues pruned to eliminate duplicates Z: 10 12.290 1.706 0.402 0.863 1.000 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 17 16.050 1.634 0.841 0.654 1.000 0.688 CB 1.156 8 residues pruned to eliminate duplicates Z: 16 13.266 1.648 0.846 0.883 0.867 0.400 CB 0.939 16 residues pruned to eliminate duplicates Z: 14 13.780 1.765 0.603 0.462 1.000 0.692 CB 1.405 14 residues pruned to eliminate duplicates Z: 9 5.134 1.663 0.801 0.525 0.750 0.500 CB 0.788 Z: 7 4.601 1.580 0.063 0.785 1.000 0.833 CB 0.870 Z: 8 6.362 1.456 0.579 0.540 0.857 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 11 4.148 1.552 0.417 0.242 0.700 0.400 CB 1.147 Z: 9 9.131 1.595 0.973 0.863 0.875 0.500 CB 0.860 9 residues pruned to eliminate duplicates Z: 12 4.866 1.554 0.219 0.425 0.818 0.455 CB 1.024 12 residues pruned to eliminate duplicates Z: 16 6.959 1.572 0.301 0.653 0.800 0.600 CB 0.952 16 residues pruned to eliminate duplicates Z: 19 12.649 1.678 0.871 0.479 0.778 0.667 CB 1.247 19 residues pruned to eliminate duplicates Z: 6 3.295 1.388 0.650 0.548 0.600 0.400 N 1.023 Z: 11 11.048 1.669 0.299 0.891 1.000 0.900 CB 1.159 11 residues pruned to eliminate duplicates Z: 12 13.862 1.623 0.623 0.834 0.909 0.727 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 6.294 1.616 0.220 0.873 1.000 0.833 CB 0.949 6 residues pruned to eliminate duplicates Z: 11 4.416 1.472 0.154 0.351 0.900 0.800 CB 1.073 Z: 10 2.594 1.268 0.419 0.211 0.667 0.444 N 1.014 Z: 9 7.152 1.711 0.219 0.502 0.875 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 13 6.158 1.660 0.547 0.321 0.750 0.500 CB 1.125 Z: 18 27.875 1.834 0.983 0.902 0.941 0.765 CB 1.409 18 residues pruned to eliminate duplicates Z: 8 2.017 1.370 0.366 0.293 0.714 0.429 N 0.719 8 residues pruned to eliminate duplicates 6 0.962 1.443 0.464 0.328 0.400 0.400 CB 0.615 ? Z: 9 4.806 1.525 0.261 0.404 1.000 0.500 CB 0.978 Z: 6 4.536 1.548 0.034 0.714 0.800 0.800 CB 1.305 Z: 13 15.430 1.596 0.555 0.875 1.000 0.917 CB 1.305 14 residues pruned to eliminate duplicates Z: 6 3.136 1.550 0.012 0.652 0.800 0.800 CB 0.969 Z: 12 15.857 1.671 0.760 0.885 1.000 1.000 CB 1.174 12 residues pruned to eliminate duplicates Z: 9 8.565 1.578 0.637 0.868 0.875 0.750 CB 0.979 9 residues pruned to eliminate duplicates Z: 28 17.874 1.743 0.863 0.591 0.963 0.593 CB 1.009 49 residues pruned to eliminate duplicates Z: 11 8.409 1.623 0.403 0.821 0.900 0.600 CB 0.982 10 residues pruned to eliminate duplicates Z: 10 8.625 1.532 0.630 0.859 0.889 0.889 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 14.677 1.714 0.738 0.901 1.000 1.000 CB 1.172 10 residues pruned to eliminate duplicates 6 1.743 1.332 0.109 0.371 1.000 0.400 CB 0.606 ? Z: 10 2.430 1.409 0.327 0.162 0.778 0.556 CB 0.841 Z: 13 3.716 1.401 0.138 0.377 0.833 0.333 CB 0.920 13 residues pruned to eliminate duplicates Z: 8 4.075 1.423 0.025 0.589 1.000 0.286 N 0.970 7 1.302 1.234 0.205 0.372 0.667 0.667 N 0.615 ? Z: 13 5.840 1.486 0.424 0.356 0.917 0.500 CB 1.015 13 residues pruned to eliminate duplicates Z: 6 3.634 1.536 0.801 0.299 0.600 0.400 CB 1.225 Z: 6 2.320 1.057 0.459 0.440 1.000 0.600 N 0.716 Z: 10 9.849 1.715 0.502 0.880 1.000 0.889 CB 0.923 10 residues pruned to eliminate duplicates Z: 10 12.756 1.639 0.672 0.806 1.000 0.778 CB 1.187 Z: 9 7.423 1.581 0.483 0.580 0.875 0.500 CB 1.185 9 residues pruned to eliminate duplicates Z: 10 3.491 1.288 0.525 0.481 0.889 0.778 CB 0.679 Z: 7 3.398 1.561 0.736 0.218 0.667 0.167 CB 1.070 Z: 10 9.089 1.719 0.344 0.455 0.889 0.556 N 1.544 Z: 12 13.086 1.668 0.686 0.931 1.000 0.909 CB 0.981 11 residues pruned to eliminate duplicates Z: 7 6.506 1.668 0.424 0.458 0.833 0.667 N 1.401 Z: 12 14.304 1.643 0.823 0.903 1.000 0.909 CB 1.026 12 residues pruned to eliminate duplicates Z: 12 9.529 1.558 0.252 0.910 1.000 0.818 CB 1.044 12 residues pruned to eliminate duplicates Z: 14 7.236 1.465 0.818 0.409 0.846 0.462 CB 0.980 11 residues pruned to eliminate duplicates Z: 6 2.976 1.512 0.292 0.473 1.000 0.600 CB 0.700 Z: 43 15.148 1.665 0.783 0.372 0.762 0.476 CB 1.185 43 residues pruned to eliminate duplicates 6 1.659 1.477 0.609 0.346 0.800 0.600 CB 0.461 ? Z: 6 2.759 1.326 1.203 0.287 0.600 0.400 CB 0.895 Z: 8 2.827 1.372 0.367 0.282 0.714 0.429 CB 1.020 Z: 14 14.981 1.585 0.638 0.752 0.923 0.769 O 1.384 12 residues pruned to eliminate duplicates Z: 7 2.645 1.508 0.875 0.236 0.500 0.333 N 1.038 Z: 8 2.495 1.409 0.358 0.213 0.714 0.286 CB 0.967 Z: 11 7.105 1.492 0.733 0.385 0.900 0.300 CB 1.091 11 residues pruned to eliminate duplicates Z: 11 8.762 1.665 0.385 0.912 1.000 0.900 CB 0.851 11 residues pruned to eliminate duplicates Z: 10 9.019 1.752 0.784 0.348 0.889 0.556 CB 1.277 4 residues pruned to eliminate duplicates Z: 6 2.182 1.293 0.177 0.394 0.800 0.600 CB 0.896 Z: 19 11.449 1.531 0.480 0.783 0.889 0.444 CB 1.045 19 residues pruned to eliminate duplicates Z: 8 2.614 1.281 0.447 0.278 0.714 0.429 N 0.959 Z: 13 12.077 1.693 0.671 0.618 0.833 0.833 CB 1.322 10 residues pruned to eliminate duplicates Z: 8 7.665 1.520 0.941 0.907 1.000 0.857 CB 0.698 8 residues pruned to eliminate duplicates Z: 9 8.332 1.606 0.384 0.649 0.875 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 8 5.887 1.512 0.543 0.895 1.000 1.000 CB 0.684 8 residues pruned to eliminate duplicates Z: 12 13.922 1.713 0.597 0.629 1.000 0.727 CB 1.359 10 residues pruned to eliminate duplicates Z: 8 6.323 1.598 0.933 0.901 1.000 0.429 CB 0.552 8 residues pruned to eliminate duplicates Z: 9 10.311 1.783 0.677 0.422 1.000 0.875 CB 1.323 13 residues pruned to eliminate duplicates Z: 6 3.086 1.448 0.140 0.393 0.800 0.400 CB 1.170 Z: 15 8.573 1.603 0.568 0.418 0.857 0.571 CB 1.158 22 residues pruned to eliminate duplicates 6 1.926 1.354 0.037 0.566 0.800 0.400 CB 0.719 ? Z: 10 9.411 1.567 0.764 0.873 0.889 0.556 CB 0.931 10 residues pruned to eliminate duplicates Z: 12 12.757 1.632 0.509 0.816 0.909 0.636 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 20.363 1.697 0.818 0.846 1.000 0.727 CA 1.479 12 residues pruned to eliminate duplicates Z: 13 8.939 1.562 0.596 0.877 0.917 0.583 CB 0.820 13 residues pruned to eliminate duplicates 6 1.625 1.225 -0.006 0.299 1.000 0.400 CB 0.747 ? Z: 26 14.204 1.690 0.712 0.439 0.760 0.480 CB 1.376 27 residues pruned to eliminate duplicates Z: 13 5.883 1.534 0.694 0.277 0.667 0.250 CB 1.261 13 residues pruned to eliminate duplicates 7 1.379 1.510 0.323 0.240 0.500 0.500 N 0.762 ? Z: 9 11.602 1.594 0.886 0.879 1.000 1.000 CB 0.989 9 residues pruned to eliminate duplicates Z: 13 20.142 1.736 0.892 0.860 1.000 0.750 CB 1.302 13 residues pruned to eliminate duplicates Z: 9 4.970 1.583 0.358 0.373 0.750 0.500 CB 1.248 9 residues pruned to eliminate duplicates Z: 22 10.619 1.751 0.590 0.362 0.857 0.571 CB 1.126 22 residues pruned to eliminate duplicates Z: 15 16.660 1.684 1.012 0.905 0.929 0.786 CB 1.007 16 residues pruned to eliminate duplicates Z: 9 6.243 1.403 0.478 0.412 1.000 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 12.321 1.509 0.842 0.830 1.000 0.800 N 1.054 11 residues pruned to eliminate duplicates Z: 6 2.027 1.405 0.941 0.298 0.800 0.600 CB 0.521 Z: 7 6.658 1.446 0.664 0.825 0.833 0.667 N 1.023 6 residues pruned to eliminate duplicates Z: 7 5.543 1.504 0.537 0.615 0.833 0.333 CB 1.053 Z: 9 12.623 1.734 0.532 0.915 1.000 0.875 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 2.546 1.416 0.161 0.415 0.800 0.400 CB 0.945 Z: 10 8.066 1.450 0.411 0.799 1.000 0.444 CB 1.012 10 residues pruned to eliminate duplicates Z: 9 2.174 1.624 0.917 0.761 1.000 0.500 CB 0.196 Z: 8 8.905 1.664 0.625 0.564 1.000 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 15 12.582 1.646 1.042 0.851 0.786 0.571 CB 0.943 15 residues pruned to eliminate duplicates Z: 6 2.837 1.278 0.383 0.293 0.800 0.600 O 1.132 Z: 10 3.362 1.175 0.457 0.569 0.778 0.556 CB 0.787 Z: 7 5.153 1.564 0.515 0.313 0.833 0.667 CB 1.310 Z: 7 3.258 1.402 0.497 0.522 0.833 0.667 CB 0.744 7 residues pruned to eliminate duplicates Z: 21 19.643 1.833 0.646 0.605 0.850 0.650 CB 1.550 21 residues pruned to eliminate duplicates Z: 7 2.619 1.593 0.073 0.324 0.833 0.333 CB 0.911 Z: 6 3.660 1.528 0.612 0.455 0.800 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 6 4.218 1.266 0.486 0.616 1.000 0.400 N 0.899 Z: 32 28.173 1.812 1.016 0.581 0.903 0.516 CB 1.419 32 residues pruned to eliminate duplicates Z: 20 9.850 1.593 0.463 0.343 0.895 0.632 CB 1.285 20 residues pruned to eliminate duplicates 6 0.918 1.648 0.315 0.169 0.600 0.400 CB 0.472 ? Z: 7 5.818 1.358 0.853 0.661 0.833 0.667 CB 0.976 Z: 35 7.548 1.438 0.305 0.318 0.765 0.471 CB 1.103 32 residues pruned to eliminate duplicates Z: 6 3.311 1.714 0.473 0.834 0.800 0.800 CB 0.549 6 residues pruned to eliminate duplicates Z: 14 18.262 1.673 0.923 0.812 0.923 0.846 N 1.300 14 residues pruned to eliminate duplicates Z: 12 15.402 1.626 0.804 0.904 1.000 0.818 CB 1.128 14 residues pruned to eliminate duplicates Z: 15 15.519 1.607 0.590 0.819 1.000 0.857 CB 1.230 13 residues pruned to eliminate duplicates Z: 12 11.969 1.684 0.641 0.905 0.909 0.909 CB 1.022 12 residues pruned to eliminate duplicates Z: 8 3.559 1.329 0.434 0.433 0.857 0.429 CB 0.882 8 residues pruned to eliminate duplicates Z: 29 22.913 1.814 1.050 0.644 0.929 0.464 CB 1.096 29 residues pruned to eliminate duplicates Z: 17 7.692 1.519 0.538 0.483 0.938 0.562 CB 0.893 17 residues pruned to eliminate duplicates Z: 20 7.197 1.541 0.671 0.550 0.737 0.421 CB 0.829 20 residues pruned to eliminate duplicates Z: 10 7.383 1.406 0.891 0.883 0.778 0.667 CB 0.860 10 residues pruned to eliminate duplicates Z: 7 4.090 1.313 0.165 0.780 1.000 0.667 C 0.853 Z: 6 4.150 1.625 0.012 0.712 1.000 0.800 CB 0.931 Z: 8 12.484 1.767 0.686 0.787 1.000 0.714 CB 1.231 8 residues pruned to eliminate duplicates Z: 10 4.118 1.371 0.430 0.482 0.889 0.333 CB 0.802 Z: 19 9.898 1.592 0.452 0.621 1.000 0.556 CB 0.900 19 residues pruned to eliminate duplicates Z: 8 5.267 1.532 0.687 0.466 0.857 0.571 N 0.931 487 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 8 D: 7 E: 23 F: 8 G: 17 H: 6 I: 11 J: 13 K: 90 L: 10 M: 10 N: 16 O: 13 P: 12 Q: 63 R: 10 S: 18 T: 31 U: 33 V: 33 W: 8 X: 15 Y: 13 CC for partial structure against native data = 37.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.406, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.564, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.578, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1904 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 34.391 2.023 1.025 0.920 1.000 0.923 CB 1.640 B: 42 26.882 1.858 0.636 0.513 0.927 0.659 CB 1.472 19 residues pruned to eliminate duplicates C: 12 14.997 1.746 0.901 0.815 0.909 0.636 CB 1.140 D: 19 7.934 1.751 0.425 0.198 0.833 0.389 CB 1.289 E: 7 11.046 1.716 0.627 0.688 1.000 1.000 CB 1.360 F: 16 24.828 1.964 0.994 0.742 0.933 0.467 CB 1.412 16 residues pruned to eliminate duplicates G: 15 25.975 2.036 0.681 0.858 1.000 0.786 CB 1.493 15 residues pruned to eliminate duplicates H: 13 16.433 1.716 0.737 0.813 1.000 0.667 CB 1.213 I: 6 6.673 1.692 0.623 0.420 1.000 0.800 N 1.182 6 residues pruned to eliminate duplicates J: 14 33.972 2.056 1.086 0.934 1.000 0.462 CB 1.533 14 residues pruned to eliminate duplicates K: 9 8.552 1.729 0.724 0.497 0.875 0.500 CB 1.163 L: 10 6.909 1.630 0.448 0.448 0.889 0.667 CB 1.158 M: 11 7.818 1.828 0.412 0.353 0.900 0.500 CB 1.247 N: 8 10.631 1.782 0.297 0.871 1.000 0.714 CB 1.268 O: 12 16.620 1.781 0.573 0.887 0.909 0.818 O 1.419 P: 26 20.959 1.849 0.693 0.596 0.960 0.760 CB 1.272 16 residues pruned to eliminate duplicates Q: 12 18.368 1.900 0.812 0.820 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates R: 15 28.354 2.000 0.864 0.876 1.000 0.857 CA 1.477 15 residues pruned to eliminate duplicates S: 10 16.897 1.878 0.830 0.809 0.889 0.889 N 1.409 11 residues pruned to eliminate duplicates T: 15 19.536 1.840 0.810 0.832 0.929 0.929 CB 1.268 15 residues pruned to eliminate duplicates U: 12 16.708 1.674 0.893 0.824 0.909 0.727 CB 1.321 12 residues pruned to eliminate duplicates V: 7 4.088 1.696 0.687 0.493 0.500 0.500 CB 1.175 W: 12 14.902 1.735 0.632 0.893 0.909 0.818 CB 1.252 12 residues pruned to eliminate duplicates X: 17 14.551 1.769 0.544 0.839 1.000 0.750 CB 0.995 Y: 16 22.211 1.822 0.936 0.800 0.933 0.667 CB 1.340 16 residues pruned to eliminate duplicates Z: 15 20.856 1.913 0.535 0.845 1.000 0.929 CB 1.412 15 residues pruned to eliminate duplicates Z: 14 14.192 1.706 0.573 0.790 0.846 0.538 CB 1.344 13 residues pruned to eliminate duplicates Z: 14 22.224 1.763 0.963 0.853 1.000 0.846 CB 1.317 14 residues pruned to eliminate duplicates Z: 15 11.248 1.799 0.395 0.411 0.929 0.786 CB 1.415 Z: 21 19.052 1.668 0.825 0.827 0.950 0.700 CB 1.110 21 residues pruned to eliminate duplicates Z: 11 15.557 1.668 0.782 0.766 0.900 0.600 N 1.452 11 residues pruned to eliminate duplicates Z: 13 14.619 1.705 0.699 0.792 0.917 0.667 CB 1.230 12 residues pruned to eliminate duplicates Z: 15 19.865 1.827 0.881 0.850 0.929 0.714 CB 1.232 Z: 9 7.200 1.765 0.601 0.445 0.875 0.375 CB 1.089 Z: 7 8.011 1.811 0.447 0.886 1.000 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 9 5.307 1.774 0.343 0.389 0.750 0.500 CB 1.182 Z: 11 7.368 1.785 0.504 0.386 0.700 0.600 CB 1.400 10 residues pruned to eliminate duplicates Z: 18 6.781 1.681 0.297 0.384 0.824 0.412 CB 1.036 Z: 7 11.568 1.775 0.796 0.603 1.000 0.500 N 1.342 8 residues pruned to eliminate duplicates Z: 6 2.446 1.780 -0.117 0.287 1.000 0.600 CB 0.884 6 residues pruned to eliminate duplicates Z: 12 13.860 1.674 0.488 0.928 1.000 1.000 CB 1.174 Z: 8 9.684 1.982 0.828 0.722 0.857 0.714 CB 0.965 8 residues pruned to eliminate duplicates Z: 10 5.343 1.714 0.583 0.268 0.778 0.556 CB 1.099 10 residues pruned to eliminate duplicates Z: 11 15.350 1.785 0.650 0.880 1.000 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 8 6.832 1.588 0.495 0.845 0.857 0.714 CB 0.944 Z: 17 15.627 1.675 0.695 0.844 1.000 0.625 CB 1.023 17 residues pruned to eliminate duplicates Z: 10 19.070 1.825 0.724 0.889 1.000 0.889 CB 1.455 9 residues pruned to eliminate duplicates Z: 15 23.611 1.999 0.485 0.909 1.000 0.929 CA 1.509 15 residues pruned to eliminate duplicates Z: 9 20.634 1.931 0.883 0.893 1.000 0.875 CB 1.440 11 residues pruned to eliminate duplicates Z: 9 3.509 1.586 0.277 0.323 0.750 0.250 CB 0.993 Z: 12 13.873 1.756 0.407 0.877 0.909 0.727 CB 1.352 Z: 10 10.481 1.707 0.299 0.900 1.000 0.889 CB 1.126 5 residues pruned to eliminate duplicates Z: 8 9.736 1.759 0.719 0.791 0.857 0.714 CB 1.100 Z: 16 23.869 1.878 0.803 0.859 1.000 0.600 CB 1.339 16 residues pruned to eliminate duplicates Z: 20 11.445 1.835 0.611 0.370 0.842 0.526 CB 1.213 10 residues pruned to eliminate duplicates Z: 14 14.990 1.599 0.707 0.788 0.923 0.692 CB 1.282 Z: 6 4.201 1.582 0.313 0.699 0.800 0.600 N 0.943 Z: 7 8.420 1.709 0.689 0.787 0.833 0.667 CB 1.110 6 residues pruned to eliminate duplicates Z: 18 16.115 1.647 0.628 0.875 0.941 0.588 CB 1.126 17 residues pruned to eliminate duplicates Z: 8 13.923 1.983 0.846 0.711 0.857 0.857 CB 1.385 8 residues pruned to eliminate duplicates Z: 7 3.477 1.556 0.466 0.646 0.833 0.500 CB 0.652 Z: 13 16.682 1.881 1.066 0.713 0.833 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 11 4.656 1.502 0.610 0.233 0.800 0.400 CB 1.039 Z: 11 9.772 1.453 0.437 0.898 1.000 0.900 O 1.059 Z: 14 16.109 1.736 0.758 0.828 0.923 0.538 CB 1.194 14 residues pruned to eliminate duplicates Z: 20 14.764 1.757 0.342 0.606 0.947 0.684 CB 1.371 23 residues pruned to eliminate duplicates Z: 7 6.754 1.704 0.663 0.901 1.000 0.833 CB 0.694 Z: 8 4.914 1.595 0.135 0.606 0.857 0.857 CB 1.083 Z: 8 2.264 1.754 0.598 0.287 0.571 0.429 CB 0.679 Z: 20 18.750 1.865 0.774 0.714 0.895 0.474 CB 1.197 20 residues pruned to eliminate duplicates Z: 8 9.889 1.754 0.537 0.566 1.000 0.714 CB 1.301 9 residues pruned to eliminate duplicates Z: 14 28.105 1.995 0.725 0.924 1.000 0.769 CB 1.590 14 residues pruned to eliminate duplicates Z: 11 14.795 1.706 0.845 0.833 0.900 0.800 N 1.238 11 residues pruned to eliminate duplicates Z: 14 7.450 1.614 0.467 0.371 0.846 0.538 CB 1.184 14 residues pruned to eliminate duplicates Z: 29 18.655 1.879 0.835 0.555 0.893 0.643 CB 1.086 29 residues pruned to eliminate duplicates Z: 17 9.522 1.758 0.342 0.331 0.875 0.500 CB 1.387 12 residues pruned to eliminate duplicates Z: 6 6.532 1.772 0.362 0.676 0.800 0.400 CB 1.286 Z: 10 6.271 1.599 0.577 0.426 0.778 0.667 N 1.151 10 residues pruned to eliminate duplicates Z: 8 4.196 1.637 0.340 0.489 0.714 0.571 CB 1.023 Z: 14 13.845 1.731 0.817 0.862 0.846 0.462 CB 1.059 Z: 7 8.925 1.717 0.554 0.892 1.000 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 21 10.160 1.721 0.504 0.456 0.900 0.800 CB 1.021 Z: 14 14.225 1.701 0.892 0.882 0.846 0.615 CB 1.048 14 residues pruned to eliminate duplicates Z: 11 3.544 1.680 0.327 0.233 0.700 0.300 N 0.980 7 residues pruned to eliminate duplicates Z: 21 18.588 1.873 0.612 0.517 0.950 0.500 CB 1.425 21 residues pruned to eliminate duplicates Z: 12 8.665 1.685 0.676 0.447 0.818 0.636 CB 1.194 13 residues pruned to eliminate duplicates Z: 17 22.525 1.828 0.931 0.844 1.000 0.688 CB 1.187 25 residues pruned to eliminate duplicates Z: 6 6.310 1.645 0.799 0.410 0.800 0.400 N 1.310 Z: 10 11.298 1.780 0.701 0.471 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 13.644 1.717 0.557 0.879 1.000 0.727 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 9.136 1.635 0.663 0.767 0.875 0.625 CB 1.072 9 residues pruned to eliminate duplicates Z: 12 11.912 1.695 0.747 0.877 1.000 0.818 CB 0.881 11 residues pruned to eliminate duplicates Z: 11 10.366 1.586 0.699 0.770 0.900 0.800 CB 1.065 12 residues pruned to eliminate duplicates Z: 12 10.678 1.586 0.843 0.825 0.909 0.636 CB 0.915 12 residues pruned to eliminate duplicates Z: 7 6.004 1.668 0.673 0.556 0.667 0.667 CB 1.248 Z: 6 4.711 1.791 0.124 0.392 0.800 0.400 CB 1.467 Z: 11 8.856 1.632 0.467 0.864 0.900 0.700 CB 0.953 11 residues pruned to eliminate duplicates Z: 9 6.812 1.739 0.301 0.360 1.000 0.375 CB 1.237 Z: 12 16.311 1.734 0.795 0.841 0.909 0.364 CB 1.296 10 residues pruned to eliminate duplicates Z: 8 5.562 1.689 0.347 0.393 0.857 0.571 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 9.666 1.640 0.919 0.773 0.875 0.375 CB 0.975 8 residues pruned to eliminate duplicates Z: 12 16.952 1.741 0.642 0.884 1.000 0.909 CB 1.292 12 residues pruned to eliminate duplicates Z: 12 13.284 1.611 0.529 0.853 1.000 0.727 CB 1.202 12 residues pruned to eliminate duplicates Z: 11 4.838 1.403 0.439 0.398 0.800 0.500 CB 1.055 Z: 6 5.488 1.535 0.324 0.558 1.000 0.400 N 1.141 Z: 8 8.614 1.667 0.643 0.547 0.857 0.429 CB 1.324 5 residues pruned to eliminate duplicates Z: 14 17.252 1.692 0.672 0.854 0.923 0.692 O 1.354 13 residues pruned to eliminate duplicates Z: 6 5.752 1.743 0.385 0.707 1.000 1.000 CB 0.883 Z: 7 3.973 1.674 0.788 0.492 0.500 0.500 N 1.092 7 residues pruned to eliminate duplicates Z: 6 4.160 1.587 0.414 0.798 1.000 0.600 CB 0.639 Z: 16 27.738 1.918 0.949 0.877 1.000 0.867 CA 1.392 16 residues pruned to eliminate duplicates Z: 14 7.494 1.715 0.481 0.536 0.846 0.692 CB 0.933 Z: 9 7.759 1.701 0.548 0.889 1.000 0.875 CB 0.750 7 residues pruned to eliminate duplicates Z: 13 11.699 1.738 0.548 0.830 0.833 0.750 CB 1.132 13 residues pruned to eliminate duplicates Z: 14 23.528 1.858 0.789 0.851 1.000 0.692 N 1.453 14 residues pruned to eliminate duplicates Z: 11 5.340 1.694 0.475 0.445 0.700 0.400 CB 1.022 Z: 19 21.368 1.690 0.898 0.876 1.000 0.667 CB 1.141 18 residues pruned to eliminate duplicates Z: 6 3.929 1.593 0.359 0.635 1.000 1.000 CB 0.715 Z: 9 5.796 1.386 0.401 0.780 0.750 0.375 CB 1.099 8 residues pruned to eliminate duplicates Z: 7 5.199 1.528 0.514 0.833 0.667 0.500 CB 1.033 7 residues pruned to eliminate duplicates Z: 27 8.299 1.606 0.293 0.350 0.962 0.538 CB 0.958 8 residues pruned to eliminate duplicates Z: 13 16.073 1.644 0.610 0.863 1.000 0.750 CB 1.287 14 residues pruned to eliminate duplicates Z: 18 21.273 1.723 0.887 0.901 1.000 0.647 CB 1.133 18 residues pruned to eliminate duplicates Z: 20 8.359 1.593 0.349 0.262 0.947 0.632 N 1.236 17 residues pruned to eliminate duplicates Z: 16 19.007 1.588 0.867 0.739 1.000 0.733 N 1.336 13 residues pruned to eliminate duplicates Z: 11 3.250 1.534 0.635 0.261 0.600 0.300 CB 0.897 11 residues pruned to eliminate duplicates Z: 9 8.175 1.598 0.818 0.899 1.000 1.000 CB 0.711 Z: 12 8.707 1.587 0.342 0.862 0.909 0.727 CB 0.996 12 residues pruned to eliminate duplicates Z: 8 6.450 1.651 0.512 0.881 1.000 0.857 CB 0.707 8 residues pruned to eliminate duplicates Z: 14 11.432 1.614 0.468 0.716 0.923 0.769 CB 1.192 14 residues pruned to eliminate duplicates Z: 8 10.861 1.789 0.684 0.733 1.000 0.429 CB 1.104 8 residues pruned to eliminate duplicates Z: 10 4.879 1.573 0.399 0.314 0.778 0.444 O 1.167 10 residues pruned to eliminate duplicates Z: 7 2.540 1.386 0.577 0.328 0.500 0.500 N 1.147 Z: 13 7.211 1.476 0.491 0.860 0.917 0.750 CB 0.759 9 residues pruned to eliminate duplicates Z: 12 12.741 1.668 0.422 0.816 0.909 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 11 4.478 1.672 0.468 0.175 0.700 0.400 N 1.221 11 residues pruned to eliminate duplicates Z: 8 6.356 1.646 0.292 0.616 0.857 0.571 CB 1.181 11 residues pruned to eliminate duplicates Z: 24 13.328 1.754 0.552 0.412 0.913 0.609 CB 1.226 19 residues pruned to eliminate duplicates Z: 13 17.380 1.703 1.026 0.825 0.833 0.667 CB 1.317 13 residues pruned to eliminate duplicates Z: 13 14.982 1.744 0.290 0.898 1.000 0.917 O 1.375 13 residues pruned to eliminate duplicates Z: 7 3.497 1.786 0.295 0.249 0.833 0.500 CB 0.988 6 residues pruned to eliminate duplicates Z: 9 8.616 1.611 0.532 0.871 1.000 0.750 CB 0.900 9 residues pruned to eliminate duplicates Z: 11 10.695 1.698 0.327 0.568 1.000 0.500 N 1.405 8 residues pruned to eliminate duplicates Z: 9 5.050 1.684 0.396 0.441 0.875 0.250 CB 0.922 6 residues pruned to eliminate duplicates Z: 12 12.726 1.750 0.524 0.769 0.909 0.636 CB 1.248 12 residues pruned to eliminate duplicates Z: 8 4.266 1.370 0.615 0.418 0.714 0.429 O 1.111 Z: 8 6.253 1.703 0.053 0.530 1.000 0.714 CB 1.279 8 residues pruned to eliminate duplicates Z: 6 2.946 1.332 0.332 0.420 1.000 0.800 N 0.807 Z: 13 18.947 1.635 0.842 0.917 0.917 0.667 N 1.398 13 residues pruned to eliminate duplicates Z: 8 8.985 1.594 0.595 0.910 1.000 0.857 CB 0.947 8 residues pruned to eliminate duplicates Z: 10 12.580 1.624 0.613 0.835 1.000 0.889 CB 1.199 10 residues pruned to eliminate duplicates Z: 12 12.041 1.755 0.701 0.590 0.818 0.545 N 1.363 12 residues pruned to eliminate duplicates Z: 11 6.473 1.671 0.493 0.375 0.800 0.700 CB 1.171 6 residues pruned to eliminate duplicates Z: 7 5.500 1.345 0.629 0.707 1.000 0.667 N 0.849 6 1.873 1.454 0.853 0.294 0.400 0.400 CB 0.979 ? Z: 16 7.782 1.738 0.229 0.336 0.800 0.467 CB 1.407 16 residues pruned to eliminate duplicates Z: 11 3.570 1.492 0.510 0.243 0.600 0.300 CB 1.124 Z: 6 7.015 1.692 0.311 0.835 1.000 1.000 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 4.100 1.459 0.832 0.402 0.667 0.500 O 1.042 8 residues pruned to eliminate duplicates Z: 6 4.373 1.704 0.279 0.404 0.800 0.600 CB 1.241 Z: 13 16.731 1.604 0.662 0.884 1.000 0.750 CB 1.309 13 residues pruned to eliminate duplicates Z: 6 3.098 1.628 0.060 0.449 0.800 0.400 CB 1.057 Z: 14 16.096 1.563 0.784 0.823 1.000 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 16 13.153 1.565 0.643 0.745 0.867 0.667 O 1.223 13 residues pruned to eliminate duplicates Z: 8 4.726 1.709 0.358 0.869 1.000 1.000 CB 0.562 Z: 13 16.066 1.611 0.541 0.889 1.000 0.833 N 1.345 13 residues pruned to eliminate duplicates Z: 14 14.318 1.635 0.389 0.876 1.000 0.846 CB 1.271 12 residues pruned to eliminate duplicates Z: 9 8.033 1.656 0.627 0.919 1.000 1.000 CB 0.743 9 residues pruned to eliminate duplicates Z: 10 3.430 1.471 -0.005 0.364 0.778 0.667 O 1.162 10 residues pruned to eliminate duplicates Z: 7 2.608 1.663 0.228 0.878 1.000 0.833 CB 0.378 5 residues pruned to eliminate duplicates Z: 6 3.275 1.558 0.020 0.515 0.800 0.600 CB 1.134 Z: 9 2.931 1.469 0.674 0.184 0.750 0.375 CB 0.822 9 residues pruned to eliminate duplicates Z: 12 11.481 1.668 0.466 0.848 0.909 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 8 3.781 1.657 0.121 0.326 0.857 0.571 CB 1.087 Z: 13 15.873 1.732 0.561 0.853 1.000 0.750 CB 1.252 12 residues pruned to eliminate duplicates Z: 7 5.257 1.495 0.379 0.598 0.833 0.667 N 1.137 Z: 14 6.211 1.670 0.460 0.308 0.846 0.385 CB 1.033 14 residues pruned to eliminate duplicates Z: 9 6.140 1.442 0.588 0.740 0.875 0.625 CB 0.873 9 residues pruned to eliminate duplicates Z: 11 4.687 1.436 0.567 0.308 0.800 0.400 N 1.019 Z: 7 4.203 1.602 0.167 0.492 0.833 0.500 N 1.111 7 residues pruned to eliminate duplicates Z: 6 4.684 1.666 0.520 0.386 1.000 0.800 CB 0.934 6 residues pruned to eliminate duplicates Z: 6 3.796 1.402 0.421 0.717 0.800 0.400 CB 0.875 4 residues pruned to eliminate duplicates Z: 7 9.324 1.654 0.722 0.540 1.000 0.500 CB 1.286 6 residues pruned to eliminate duplicates Z: 11 8.163 1.536 0.292 0.790 0.900 0.600 CB 1.121 11 residues pruned to eliminate duplicates Z: 7 4.697 1.860 0.304 0.835 0.833 0.667 CB 0.710 Z: 17 20.900 1.777 0.924 0.887 0.875 0.688 CB 1.259 17 residues pruned to eliminate duplicates Z: 11 5.541 1.567 1.149 0.316 0.600 0.500 CB 1.063 11 residues pruned to eliminate duplicates Z: 7 3.456 1.621 0.342 0.246 0.833 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 12 17.023 1.651 0.569 0.917 1.000 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 10.013 1.607 0.722 0.526 0.833 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 13 4.799 1.408 0.451 0.253 0.917 0.417 CB 0.982 Z: 10 2.118 1.372 0.744 0.419 0.556 0.444 CB 0.578 10 residues pruned to eliminate duplicates Z: 9 4.062 1.579 0.220 0.466 0.750 0.375 CB 1.029 9 residues pruned to eliminate duplicates Z: 7 2.974 1.422 0.117 0.550 0.667 0.333 O 1.091 Z: 13 7.792 1.633 0.654 0.466 0.833 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 11 14.475 1.574 0.796 0.855 1.000 0.800 CB 1.195 10 residues pruned to eliminate duplicates Z: 18 14.784 1.636 0.902 0.839 0.882 0.412 CB 0.976 18 residues pruned to eliminate duplicates Z: 11 6.891 1.541 0.741 0.400 0.800 0.500 CB 1.129 Z: 12 8.000 1.768 0.268 0.425 0.909 0.909 CB 1.280 12 residues pruned to eliminate duplicates Z: 6 3.527 1.585 0.400 0.413 0.800 0.800 CB 0.973 Z: 16 7.293 1.654 0.337 0.453 0.867 0.600 CB 1.032 16 residues pruned to eliminate duplicates Z: 28 18.382 1.745 0.749 0.676 0.963 0.667 CB 1.024 35 residues pruned to eliminate duplicates Z: 14 8.817 1.632 0.887 0.345 0.846 0.692 CB 1.110 14 residues pruned to eliminate duplicates Z: 15 16.666 1.873 0.653 0.832 0.929 0.714 CB 1.163 15 residues pruned to eliminate duplicates Z: 11 15.844 1.844 0.661 0.718 0.900 0.900 CA 1.492 11 residues pruned to eliminate duplicates Z: 10 5.674 1.419 0.630 0.481 0.889 0.556 CB 0.938 Z: 6 3.184 1.423 0.593 0.699 0.800 0.600 CB 0.655 Z: 9 3.850 1.437 0.636 0.509 0.750 0.375 CB 0.765 Z: 21 22.874 1.840 0.917 0.685 0.950 0.850 CB 1.288 20 residues pruned to eliminate duplicates 6 1.650 1.457 0.488 0.863 1.000 0.800 CB 0.250 ? Z: 12 15.122 1.682 0.641 0.818 0.909 0.545 O 1.379 14 residues pruned to eliminate duplicates Z: 10 6.432 1.719 0.558 0.399 0.778 0.222 CB 1.145 10 residues pruned to eliminate duplicates Z: 7 3.508 1.582 0.055 0.411 0.833 0.500 O 1.130 Z: 12 7.169 1.489 0.391 0.760 0.909 0.727 CB 0.911 4 residues pruned to eliminate duplicates Z: 7 2.418 1.508 0.128 0.322 0.667 0.500 N 1.059 Z: 6 3.955 1.551 0.337 0.465 1.000 0.600 CB 0.883 Z: 11 5.442 1.462 0.594 0.430 0.900 0.700 CB 0.882 Z: 8 6.450 1.469 0.447 0.543 0.857 0.286 O 1.284 6 residues pruned to eliminate duplicates Z: 7 4.912 1.514 0.709 0.478 0.833 0.500 CB 0.951 Z: 10 9.461 1.570 0.564 0.802 0.889 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 8 6.890 1.585 0.442 0.862 0.857 0.429 CB 0.976 8 residues pruned to eliminate duplicates Z: 7 7.734 1.649 0.881 0.488 0.833 0.333 N 1.236 Z: 6 2.603 1.543 -0.207 0.497 0.800 0.600 N 1.193 Z: 8 3.490 1.449 0.184 0.306 0.857 0.571 O 1.113 Z: 7 5.559 1.625 0.212 0.756 0.833 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 9 2.968 1.508 0.081 0.372 0.750 0.500 CB 0.985 9 residues pruned to eliminate duplicates Z: 11 4.564 1.546 0.441 0.305 0.700 0.300 CB 1.149 Z: 6 3.692 1.535 0.716 0.750 0.800 0.600 CB 0.627 Z: 7 3.851 1.514 -0.009 0.396 1.000 0.833 CB 1.170 6 1.463 1.326 0.273 0.213 0.800 0.200 N 0.680 ? Z: 6 2.770 1.699 0.129 0.294 0.800 0.400 CB 1.016 Z: 15 13.646 1.621 0.898 0.890 0.786 0.143 CB 1.086 15 residues pruned to eliminate duplicates Z: 7 3.382 1.392 1.064 0.483 0.667 0.667 O 0.734 Z: 14 6.681 1.557 0.768 0.423 0.846 0.615 CB 0.861 16 residues pruned to eliminate duplicates Z: 11 14.384 1.517 0.974 0.874 1.000 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 10 7.045 1.672 0.451 0.783 0.778 0.667 CB 0.970 9 residues pruned to eliminate duplicates Z: 7 3.009 1.550 0.873 0.397 0.833 0.333 CB 0.566 7 residues pruned to eliminate duplicates Z: 12 4.447 1.592 0.592 0.260 0.818 0.455 CB 0.851 12 residues pruned to eliminate duplicates Z: 7 6.149 1.730 0.254 0.716 0.833 0.833 CB 1.142 7 residues pruned to eliminate duplicates 9 1.302 1.418 0.263 0.448 0.750 0.625 CB 0.362 ? Z: 7 3.347 1.689 0.001 0.737 1.000 0.500 CB 0.653 7 residues pruned to eliminate duplicates Z: 12 3.341 1.650 0.602 0.218 0.727 0.727 CB 0.730 11 residues pruned to eliminate duplicates Z: 8 6.243 1.653 0.323 0.468 1.000 0.857 CB 1.115 8 residues pruned to eliminate duplicates 7 1.409 1.229 0.619 0.248 0.667 0.500 N 0.579 ? Z: 6 4.219 1.336 0.971 0.649 0.800 0.600 CB 0.779 Z: 9 11.215 1.653 0.854 0.713 1.000 0.750 CB 1.067 13 residues pruned to eliminate duplicates Z: 6 2.287 1.208 0.025 0.402 1.000 0.400 N 0.916 Z: 6 2.671 1.430 0.100 0.481 0.800 0.800 N 0.968 Z: 10 4.374 1.475 0.540 0.268 0.778 0.333 CB 1.074 Z: 9 4.386 1.602 -0.004 0.464 1.000 0.500 CB 1.008 Z: 17 15.305 1.689 0.804 0.895 1.000 0.688 CB 0.900 17 residues pruned to eliminate duplicates 6 1.361 1.574 0.041 0.239 0.600 0.400 CB 0.838 ? 7 1.495 1.296 0.516 0.083 0.833 0.333 CB 0.639 ? 8 1.650 1.433 -0.164 0.283 0.714 0.429 CB 0.932 ? Z: 9 2.946 1.370 0.508 0.177 0.875 0.250 CB 0.851 Z: 9 9.889 1.728 0.234 0.885 1.000 0.875 O 1.183 9 residues pruned to eliminate duplicates Z: 8 2.980 1.395 0.608 0.244 0.714 0.429 N 0.946 6 1.993 1.557 0.309 0.274 0.600 0.400 N 0.942 ? 6 1.796 1.340 0.092 0.168 0.800 0.400 CB 1.028 ? 6 1.894 1.295 0.241 0.332 0.600 0.600 O 1.055 ? Z: 11 8.091 1.549 0.661 0.461 0.900 0.600 CB 1.150 Z: 7 3.428 1.392 0.340 0.375 0.833 0.667 CB 1.028 Z: 9 11.320 1.677 0.541 0.779 1.000 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 15 6.843 1.485 0.472 0.515 0.786 0.500 CB 1.049 7 1.072 1.605 0.149 0.548 0.667 0.500 CB 0.340 ? Z: 23 9.259 1.664 0.544 0.492 0.818 0.545 CB 0.947 23 residues pruned to eliminate duplicates Z: 8 2.618 1.424 0.190 0.367 0.714 0.571 CB 0.943 Z: 7 4.918 1.473 0.341 0.485 0.833 0.500 CB 1.237 Z: 8 3.960 1.340 0.546 0.699 0.714 0.571 CB 0.843 5 residues pruned to eliminate duplicates Z: 19 6.862 1.605 0.519 0.370 0.778 0.500 CB 0.980 19 residues pruned to eliminate duplicates Z: 11 3.686 1.689 0.376 0.379 0.600 0.400 CB 0.950 11 residues pruned to eliminate duplicates Z: 10 5.718 1.601 0.220 0.540 0.889 0.667 CB 1.055 Z: 7 2.014 1.312 0.186 0.536 0.667 0.667 CB 0.765 Z: 7 6.348 1.319 0.845 0.789 0.833 0.667 O 0.991 Z: 12 4.270 1.502 0.286 0.250 0.909 0.364 CB 0.978 10 residues pruned to eliminate duplicates Z: 10 5.309 1.658 0.591 0.176 0.778 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 3.326 1.552 0.177 0.582 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 8 3.320 1.421 0.805 0.302 0.714 0.429 CB 0.854 7 residues pruned to eliminate duplicates Z: 32 15.081 1.751 0.571 0.507 0.839 0.419 CB 1.166 42 residues pruned to eliminate duplicates Z: 7 4.131 1.267 0.547 0.872 1.000 1.000 CB 0.627 7 residues pruned to eliminate duplicates Z: 9 6.190 1.511 0.892 0.370 0.875 0.375 N 1.006 Z: 10 6.716 1.713 0.304 0.441 1.000 0.778 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 2.787 1.315 0.571 0.573 0.800 0.400 N 0.702 Z: 10 2.744 1.350 0.577 0.295 0.556 0.333 CB 0.972 Using tripeptides from previous cycle as seeds Z: 6 2.002 1.476 0.051 0.165 0.800 0.800 CA 1.085 Z: 6 2.641 1.293 0.756 0.214 1.000 0.400 O 0.728 12 residues pruned to eliminate duplicates Z: 19 8.444 1.745 0.608 0.175 0.722 0.444 O 1.454 19 residues pruned to eliminate duplicates Z: 18 8.028 1.837 0.417 0.212 0.765 0.353 CB 1.375 18 residues pruned to eliminate duplicates Z: 20 6.299 1.603 0.413 0.281 0.737 0.368 CB 1.109 6 residues pruned to eliminate duplicates Z: 7 4.858 1.572 0.404 0.704 0.667 0.500 N 1.120 7 residues pruned to eliminate duplicates Z: 6 8.153 1.771 0.677 0.630 0.800 0.400 CB 1.358 6 residues pruned to eliminate duplicates Z: 14 4.826 1.566 0.502 0.300 0.692 0.462 CB 1.028 14 residues pruned to eliminate duplicates Z: 8 9.230 1.743 0.740 0.745 0.857 0.857 CB 1.078 18 residues pruned to eliminate duplicates Z: 8 9.393 1.701 0.755 0.813 0.857 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 12 7.795 1.710 0.407 0.679 0.818 0.545 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 9.874 1.738 0.724 0.863 0.667 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 9 13.251 1.741 0.682 0.882 1.000 0.750 CB 1.157 12 residues pruned to eliminate duplicates Z: 10 8.050 1.700 0.614 0.805 0.778 0.667 CB 0.963 9 residues pruned to eliminate duplicates Z: 6 2.126 1.425 0.167 0.351 0.800 0.200 N 0.839 4 residues pruned to eliminate duplicates Z: 7 4.113 1.469 0.698 0.404 0.833 0.500 CB 0.893 Z: 7 4.005 1.658 0.148 0.577 0.833 0.833 CB 0.957 7 residues pruned to eliminate duplicates Z: 26 7.001 1.556 0.337 0.304 0.760 0.480 CB 1.102 26 residues pruned to eliminate duplicates Z: 7 2.512 1.633 0.014 0.246 0.833 0.667 CB 0.997 7 residues pruned to eliminate duplicates Z: 7 3.262 1.683 -0.138 0.406 0.833 0.500 CB 1.217 7 residues pruned to eliminate duplicates Z: 16 3.728 1.568 0.058 0.293 0.600 0.267 N 1.220 16 residues pruned to eliminate duplicates 7 1.937 1.665 0.117 0.204 0.500 0.000 CB 1.208 ? Z: 13 5.208 1.572 0.381 0.311 0.833 0.333 CB 1.025 13 residues pruned to eliminate duplicates Z: 25 8.366 1.678 0.269 0.387 0.792 0.417 CB 1.142 25 residues pruned to eliminate duplicates Z: 14 3.391 1.496 0.266 0.297 0.538 0.385 N 1.158 14 residues pruned to eliminate duplicates Z: 6 8.605 1.810 0.775 0.580 1.000 0.800 CB 1.109 6 residues pruned to eliminate duplicates Z: 9 5.751 1.704 0.574 0.373 0.750 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 13 5.713 1.567 0.604 0.419 0.750 0.500 CB 0.951 13 residues pruned to eliminate duplicates Z: 7 5.762 1.719 0.366 0.405 0.833 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 4.267 1.784 0.030 0.409 1.000 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 19 6.452 1.543 0.610 0.294 0.778 0.278 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 2.542 1.467 0.268 0.347 0.800 0.600 CA 0.901 Z: 6 3.530 1.385 0.463 0.221 1.000 0.800 C 1.080 6 residues pruned to eliminate duplicates Z: 10 9.195 1.822 0.683 0.313 0.889 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 6 6.368 1.662 0.597 0.642 1.000 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 9 7.031 1.637 0.501 0.792 1.000 0.500 CB 0.783 9 residues pruned to eliminate duplicates Z: 28 10.376 1.505 0.440 0.512 0.963 0.556 CB 0.945 17 residues pruned to eliminate duplicates Z: 10 8.066 1.599 0.499 0.907 1.000 0.889 CB 0.797 10 residues pruned to eliminate duplicates Z: 12 7.566 1.567 0.622 0.921 1.000 0.727 CB 0.632 12 residues pruned to eliminate duplicates Z: 10 7.712 1.588 0.707 0.875 0.889 0.556 CB 0.775 10 residues pruned to eliminate duplicates Z: 18 8.506 1.538 0.513 0.614 0.882 0.294 CB 0.902 18 residues pruned to eliminate duplicates Z: 19 10.808 1.614 0.603 0.682 1.000 0.556 CB 0.833 19 residues pruned to eliminate duplicates Z: 20 6.491 1.524 0.452 0.282 0.842 0.316 CB 1.022 20 residues pruned to eliminate duplicates Z: 16 6.342 1.636 0.348 0.423 0.867 0.600 CB 0.928 15 residues pruned to eliminate duplicates Z: 7 2.836 1.196 0.803 0.401 0.667 0.500 N 0.893 3 residues pruned to eliminate duplicates Z: 8 4.787 1.333 0.308 0.391 1.000 0.571 CA 1.164 9 residues pruned to eliminate duplicates Z: 13 14.934 1.691 0.644 0.827 1.000 0.750 CB 1.169 13 residues pruned to eliminate duplicates Z: 13 14.106 1.684 0.445 0.840 1.000 0.750 CB 1.249 13 residues pruned to eliminate duplicates Z: 15 12.930 1.645 0.413 0.806 1.000 0.643 CB 1.138 15 residues pruned to eliminate duplicates Z: 15 14.222 1.650 0.655 0.769 1.000 0.714 CB 1.097 13 residues pruned to eliminate duplicates Z: 12 13.591 1.733 0.412 0.870 1.000 0.909 CB 1.223 12 residues pruned to eliminate duplicates Z: 15 12.542 1.669 0.427 0.798 1.000 0.786 CB 1.084 15 residues pruned to eliminate duplicates Z: 15 9.434 1.646 0.414 0.721 0.857 0.643 CB 1.035 15 residues pruned to eliminate duplicates Z: 14 12.832 1.652 0.593 0.886 1.000 0.692 CB 0.976 14 residues pruned to eliminate duplicates Z: 13 12.209 1.672 0.467 0.860 1.000 0.667 CB 1.056 13 residues pruned to eliminate duplicates Z: 14 10.118 1.600 0.723 0.849 0.923 0.538 CB 0.818 14 residues pruned to eliminate duplicates Z: 15 9.650 1.532 0.614 0.829 0.929 0.643 CB 0.845 15 residues pruned to eliminate duplicates Z: 13 8.456 1.800 0.381 0.498 0.833 0.583 CA 1.181 13 residues pruned to eliminate duplicates Z: 13 9.705 1.760 0.729 0.458 0.833 0.750 CB 1.153 13 residues pruned to eliminate duplicates Z: 15 16.329 1.945 0.353 0.821 0.929 0.714 CB 1.351 15 residues pruned to eliminate duplicates Z: 9 4.718 1.842 0.388 0.297 0.750 0.500 CB 1.091 9 residues pruned to eliminate duplicates Z: 16 21.181 1.788 0.849 0.776 1.000 0.400 CB 1.296 16 residues pruned to eliminate duplicates Z: 13 11.081 1.684 0.733 0.746 0.750 0.667 N 1.172 13 residues pruned to eliminate duplicates Z: 13 19.686 1.878 0.871 0.737 1.000 0.417 CB 1.307 13 residues pruned to eliminate duplicates Z: 14 13.712 1.815 0.664 0.680 0.846 0.462 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 15.488 1.833 0.770 0.680 0.917 0.417 CB 1.274 13 residues pruned to eliminate duplicates Z: 33 28.345 1.911 0.840 0.609 0.906 0.656 CB 1.418 28 residues pruned to eliminate duplicates Z: 15 13.903 1.753 0.643 0.792 0.929 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 29 20.177 1.900 0.704 0.520 1.000 0.571 CB 1.155 29 residues pruned to eliminate duplicates Z: 21 19.654 1.901 0.867 0.594 0.900 0.600 CB 1.257 21 residues pruned to eliminate duplicates Z: 43 27.900 1.894 0.720 0.594 0.976 0.667 CB 1.237 43 residues pruned to eliminate duplicates Z: 29 27.940 1.935 0.901 0.546 1.000 0.536 CB 1.372 40 residues pruned to eliminate duplicates Z: 7 2.057 1.206 0.991 0.113 0.667 0.333 CB 0.856 7 residues pruned to eliminate duplicates Z: 26 21.451 1.876 0.851 0.569 0.960 0.560 CB 1.204 26 residues pruned to eliminate duplicates Z: 36 18.359 1.844 0.768 0.529 0.829 0.543 CB 1.117 36 residues pruned to eliminate duplicates Z: 27 26.397 1.920 0.887 0.575 0.962 0.577 CB 1.382 27 residues pruned to eliminate duplicates Z: 23 18.193 1.884 1.020 0.507 0.909 0.636 CB 1.113 23 residues pruned to eliminate duplicates Z: 27 20.705 1.848 0.895 0.528 0.923 0.692 CB 1.221 27 residues pruned to eliminate duplicates Z: 11 5.595 1.828 1.006 0.339 0.800 0.500 CB 0.719 11 residues pruned to eliminate duplicates Z: 23 18.487 1.884 0.848 0.626 0.909 0.545 CB 1.106 23 residues pruned to eliminate duplicates Z: 14 6.652 1.791 0.888 0.320 0.615 0.385 CB 1.082 14 residues pruned to eliminate duplicates Z: 11 7.300 1.897 0.931 0.315 0.800 0.500 CB 0.966 11 residues pruned to eliminate duplicates Z: 16 15.275 1.882 0.632 0.684 0.933 0.800 CB 1.162 16 residues pruned to eliminate duplicates Z: 19 17.286 1.871 0.764 0.578 0.889 0.556 CB 1.289 19 residues pruned to eliminate duplicates Z: 14 12.887 1.870 0.826 0.492 0.923 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 16 21.126 1.958 0.909 0.728 1.000 0.800 CB 1.189 16 residues pruned to eliminate duplicates Z: 18 21.467 1.920 0.727 0.636 1.000 0.706 CB 1.382 18 residues pruned to eliminate duplicates Z: 17 23.116 1.966 0.788 0.685 0.938 0.625 CB 1.480 17 residues pruned to eliminate duplicates Z: 18 22.863 1.930 0.967 0.733 0.882 0.706 CB 1.343 18 residues pruned to eliminate duplicates Z: 17 21.099 1.901 0.942 0.721 0.938 0.750 CB 1.249 17 residues pruned to eliminate duplicates Z: 18 18.989 1.848 0.921 0.647 0.882 0.588 CB 1.282 18 residues pruned to eliminate duplicates Z: 20 15.786 1.799 1.057 0.581 0.789 0.421 CB 1.147 20 residues pruned to eliminate duplicates Z: 41 29.964 1.920 0.664 0.578 0.925 0.625 CB 1.488 41 residues pruned to eliminate duplicates Z: 16 21.583 1.994 0.777 0.771 0.933 0.733 CB 1.325 16 residues pruned to eliminate duplicates Z: 21 18.795 1.881 0.757 0.653 0.900 0.650 CB 1.225 21 residues pruned to eliminate duplicates Z: 21 20.631 1.880 0.587 0.543 1.000 0.700 CB 1.483 21 residues pruned to eliminate duplicates Z: 36 30.839 1.955 0.800 0.597 0.971 0.743 CB 1.390 36 residues pruned to eliminate duplicates Z: 41 31.760 1.942 0.731 0.612 0.925 0.700 CB 1.453 41 residues pruned to eliminate duplicates Z: 42 32.804 1.922 0.776 0.594 0.951 0.707 CB 1.443 42 residues pruned to eliminate duplicates Z: 36 31.903 1.970 0.860 0.573 0.971 0.629 CB 1.412 36 residues pruned to eliminate duplicates Z: 18 22.882 1.986 0.717 0.599 1.000 0.647 N 1.480 18 residues pruned to eliminate duplicates Z: 22 18.099 1.916 0.659 0.463 0.905 0.619 N 1.427 22 residues pruned to eliminate duplicates Z: 41 31.734 1.932 0.765 0.590 0.900 0.700 CB 1.500 41 residues pruned to eliminate duplicates Z: 26 23.231 1.949 0.658 0.555 0.880 0.600 CB 1.548 26 residues pruned to eliminate duplicates Z: 20 21.847 1.974 0.751 0.529 0.947 0.684 N 1.488 20 residues pruned to eliminate duplicates Z: 39 31.618 1.933 0.794 0.566 0.974 0.711 CB 1.425 39 residues pruned to eliminate duplicates Z: 26 24.823 1.930 0.658 0.583 0.960 0.720 CB 1.493 26 residues pruned to eliminate duplicates Z: 19 23.850 2.021 0.727 0.585 0.944 0.667 CB 1.571 19 residues pruned to eliminate duplicates Z: 17 24.639 2.039 0.725 0.633 0.938 0.625 CB 1.650 17 residues pruned to eliminate duplicates Z: 35 32.465 1.961 0.821 0.626 0.971 0.735 CB 1.427 35 residues pruned to eliminate duplicates Z: 24 20.308 1.965 0.501 0.583 0.870 0.739 CB 1.525 24 residues pruned to eliminate duplicates Z: 19 21.731 1.980 0.692 0.576 0.889 0.722 N 1.597 19 residues pruned to eliminate duplicates Z: 40 30.857 1.947 0.695 0.610 0.923 0.718 CB 1.461 40 residues pruned to eliminate duplicates Z: 43 31.564 1.917 0.777 0.634 0.929 0.667 CB 1.358 43 residues pruned to eliminate duplicates Z: 25 25.457 1.919 0.846 0.612 0.875 0.625 CB 1.507 22 residues pruned to eliminate duplicates Z: 15 27.210 2.067 0.815 0.827 0.929 0.714 CB 1.573 15 residues pruned to eliminate duplicates Z: 54 35.314 1.918 0.786 0.597 0.906 0.736 CB 1.426 56 residues pruned to eliminate duplicates Z: 16 28.408 2.105 0.855 0.781 0.933 0.800 CB 1.571 16 residues pruned to eliminate duplicates Z: 25 27.071 1.962 0.898 0.601 0.917 0.625 CB 1.471 25 residues pruned to eliminate duplicates Z: 43 33.990 1.947 0.925 0.624 0.881 0.643 CB 1.413 43 residues pruned to eliminate duplicates Z: 45 31.549 1.854 1.019 0.596 0.864 0.500 CB 1.343 45 residues pruned to eliminate duplicates Z: 42 35.518 1.928 0.944 0.615 0.951 0.561 CB 1.396 42 residues pruned to eliminate duplicates Z: 12 4.223 1.559 0.372 0.242 0.727 0.182 CB 1.103 12 residues pruned to eliminate duplicates Z: 19 7.341 1.582 0.482 0.345 0.833 0.389 CB 1.048 19 residues pruned to eliminate duplicates Z: 14 11.525 1.687 0.904 0.612 0.846 0.846 CB 1.058 14 residues pruned to eliminate duplicates Z: 12 12.890 1.805 0.598 0.653 1.000 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 16 9.384 1.703 0.557 0.489 0.867 0.667 CB 1.066 16 residues pruned to eliminate duplicates Z: 10 4.852 1.594 0.524 0.485 0.667 0.444 CB 1.014 10 residues pruned to eliminate duplicates Z: 7 7.159 1.811 0.649 0.563 0.833 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 9 2.685 1.693 0.582 0.400 0.750 0.500 CB 0.525 9 residues pruned to eliminate duplicates Z: 11 6.523 1.739 0.579 0.425 0.800 0.500 CB 1.015 11 residues pruned to eliminate duplicates Z: 31 18.152 1.818 0.672 0.495 0.867 0.567 CB 1.264 45 residues pruned to eliminate duplicates Z: 14 9.914 1.412 0.769 0.717 0.846 0.692 CB 1.069 14 residues pruned to eliminate duplicates Z: 8 5.443 1.599 0.552 0.442 0.714 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 20 13.140 1.771 0.533 0.544 0.895 0.421 CB 1.189 20 residues pruned to eliminate duplicates Z: 21 19.872 1.861 0.746 0.706 0.950 0.800 CB 1.194 21 residues pruned to eliminate duplicates Z: 14 15.646 1.811 0.713 0.594 1.000 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 23 14.830 1.825 0.720 0.706 0.864 0.727 CB 0.967 23 residues pruned to eliminate duplicates Z: 21 14.633 1.834 0.739 0.680 0.900 0.700 CB 0.966 21 residues pruned to eliminate duplicates Z: 20 14.589 1.826 0.663 0.724 0.895 0.579 CB 1.006 20 residues pruned to eliminate duplicates Z: 25 16.255 1.790 0.552 0.620 0.917 0.542 CB 1.163 25 residues pruned to eliminate duplicates Z: 17 13.941 1.752 0.870 0.626 0.812 0.750 CB 1.163 17 residues pruned to eliminate duplicates Z: 33 20.104 1.801 0.813 0.528 0.938 0.594 CB 1.129 33 residues pruned to eliminate duplicates 6 1.936 1.351 0.420 0.295 1.000 0.400 CB 0.568 ? Z: 8 2.751 1.368 0.372 0.345 0.857 0.714 CB 0.765 Z: 7 7.452 1.785 0.376 0.544 0.833 0.500 N 1.423 7 residues pruned to eliminate duplicates Z: 11 7.805 1.764 0.413 0.312 0.900 0.400 N 1.356 10 residues pruned to eliminate duplicates Z: 6 3.525 1.440 -0.002 0.593 1.000 0.200 N 1.004 6 residues pruned to eliminate duplicates Z: 15 5.108 1.731 0.175 0.250 0.857 0.429 CB 1.044 15 residues pruned to eliminate duplicates Z: 21 7.828 1.757 0.568 0.348 0.800 0.550 CB 0.937 21 residues pruned to eliminate duplicates Z: 20 6.847 1.685 0.343 0.360 0.737 0.368 CB 1.095 20 residues pruned to eliminate duplicates Z: 21 9.466 1.756 0.572 0.290 0.800 0.350 CB 1.214 21 residues pruned to eliminate duplicates Z: 16 9.206 1.775 0.531 0.333 0.800 0.600 CB 1.313 21 residues pruned to eliminate duplicates Z: 14 11.795 1.556 0.379 0.825 0.923 0.769 O 1.246 12 residues pruned to eliminate duplicates Z: 15 18.185 1.612 0.719 0.837 0.929 0.857 O 1.413 15 residues pruned to eliminate duplicates Z: 14 6.594 1.479 0.417 0.446 0.846 0.462 CB 1.090 9 residues pruned to eliminate duplicates Z: 15 14.769 1.547 0.508 0.845 0.929 0.786 O 1.355 15 residues pruned to eliminate duplicates Z: 13 14.380 1.649 0.471 0.819 0.917 0.667 CB 1.416 13 residues pruned to eliminate duplicates Z: 25 12.200 1.546 0.465 0.558 0.833 0.542 N 1.247 31 residues pruned to eliminate duplicates Z: 13 16.142 1.601 0.562 0.895 1.000 0.917 O 1.336 13 residues pruned to eliminate duplicates Z: 14 16.920 1.660 0.525 0.792 1.000 0.769 N 1.435 14 residues pruned to eliminate duplicates Z: 14 13.654 1.661 0.336 0.785 0.923 0.692 CB 1.439 14 residues pruned to eliminate duplicates Z: 14 15.223 1.620 0.757 0.757 0.923 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 14 16.860 1.663 0.750 0.809 0.923 0.846 CB 1.330 23 residues pruned to eliminate duplicates Z: 16 14.330 1.583 0.597 0.823 0.933 0.867 CB 1.186 16 residues pruned to eliminate duplicates Z: 14 15.131 1.629 0.532 0.813 1.000 0.769 CB 1.280 14 residues pruned to eliminate duplicates Z: 13 15.160 1.679 0.525 0.836 0.917 0.750 CB 1.396 13 residues pruned to eliminate duplicates Z: 8 4.307 1.498 0.146 0.550 0.714 0.571 N 1.264 Z: 7 7.256 1.745 0.299 0.494 1.000 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 12 5.157 1.624 0.340 0.326 0.818 0.545 CB 1.057 12 residues pruned to eliminate duplicates Z: 8 6.502 1.880 0.233 0.403 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 13 7.054 1.660 0.581 0.331 0.833 0.500 CB 1.121 16 residues pruned to eliminate duplicates Z: 6 2.773 1.670 0.496 0.638 0.800 0.200 CB 0.545 6 residues pruned to eliminate duplicates Z: 8 4.757 1.892 -0.026 0.375 0.857 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 13 7.290 1.679 0.379 0.472 0.833 0.500 CB 1.122 12 residues pruned to eliminate duplicates Z: 10 8.075 1.656 0.383 0.761 0.778 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 15 5.456 1.701 0.463 0.415 0.714 0.429 CB 0.896 15 residues pruned to eliminate duplicates Z: 41 15.815 1.614 0.664 0.593 0.775 0.450 CB 1.099 40 residues pruned to eliminate duplicates Z: 10 14.262 1.724 0.558 0.791 1.000 0.556 CB 1.371 10 residues pruned to eliminate duplicates Z: 14 10.452 1.660 0.623 0.540 0.846 0.769 CB 1.222 14 residues pruned to eliminate duplicates Z: 16 9.867 1.701 0.569 0.448 0.867 0.600 CB 1.161 16 residues pruned to eliminate duplicates Z: 12 12.597 1.747 0.508 0.654 1.000 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 13 10.417 1.710 0.598 0.614 0.917 0.583 CB 1.077 13 residues pruned to eliminate duplicates Z: 10 13.135 1.723 0.582 0.729 1.000 1.000 CB 1.306 10 residues pruned to eliminate duplicates Z: 9 7.392 1.629 0.234 0.732 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 8.142 1.761 0.388 0.720 0.714 0.714 N 1.444 8 residues pruned to eliminate duplicates Z: 7 7.903 1.738 0.336 0.834 0.833 0.667 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 7.354 1.564 0.471 0.748 1.000 0.857 CB 0.968 8 residues pruned to eliminate duplicates Z: 9 7.357 1.655 0.418 0.686 0.875 0.500 CB 1.068 9 residues pruned to eliminate duplicates Z: 8 7.880 1.723 0.571 0.892 1.000 0.857 CB 0.790 8 residues pruned to eliminate duplicates Z: 12 7.475 1.534 0.445 0.638 0.909 0.455 CB 0.984 12 residues pruned to eliminate duplicates Z: 10 6.393 1.625 0.484 0.730 0.778 0.556 CB 0.924 10 residues pruned to eliminate duplicates Z: 9 5.961 1.554 0.276 0.395 1.000 0.625 CB 1.188 10 residues pruned to eliminate duplicates Z: 13 9.107 1.593 0.553 0.642 0.917 0.583 CB 1.015 14 residues pruned to eliminate duplicates Z: 13 7.843 1.519 0.500 0.682 0.833 0.500 CB 1.009 13 residues pruned to eliminate duplicates Z: 13 5.637 1.571 0.386 0.353 0.917 0.417 CB 0.955 8 residues pruned to eliminate duplicates Z: 6 2.019 1.195 0.599 0.350 0.600 0.400 O 0.926 6 residues pruned to eliminate duplicates Z: 13 5.468 1.546 0.447 0.272 0.833 0.417 CB 1.097 13 residues pruned to eliminate duplicates Z: 10 4.362 1.517 0.404 0.361 0.889 0.333 CB 0.892 Z: 14 5.994 1.477 0.161 0.725 0.923 0.462 CB 0.857 14 residues pruned to eliminate duplicates Z: 6 4.438 1.776 0.507 0.457 0.800 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 11 5.756 1.563 0.566 0.698 0.800 0.400 CB 0.776 11 residues pruned to eliminate duplicates Z: 6 2.192 1.386 0.705 0.428 0.600 0.200 CB 0.745 6 residues pruned to eliminate duplicates Z: 7 3.370 1.444 0.572 0.621 0.667 0.167 CB 0.811 7 residues pruned to eliminate duplicates Z: 19 4.726 1.546 0.027 0.287 0.833 0.222 CB 1.069 20 residues pruned to eliminate duplicates Z: 10 7.373 1.435 0.664 0.649 0.889 0.667 CB 1.007 12 residues pruned to eliminate duplicates Z: 21 7.694 1.436 0.401 0.670 0.800 0.550 CB 0.914 21 residues pruned to eliminate duplicates Z: 13 8.160 1.600 0.528 0.468 0.917 0.333 CB 1.085 14 residues pruned to eliminate duplicates 6 1.570 1.029 0.986 0.539 1.000 0.200 CB 0.331 ? Z: 6 4.217 1.497 0.464 0.482 0.800 0.400 CB 1.096 6 1.219 1.142 0.546 0.203 0.600 0.600 O 0.732 ? Z: 17 15.669 1.751 0.709 0.823 1.000 0.875 CB 0.990 26 residues pruned to eliminate duplicates Z: 12 5.627 1.740 0.507 0.445 0.818 0.636 CB 0.837 9 residues pruned to eliminate duplicates Z: 15 20.925 1.813 0.709 0.861 1.000 0.929 CB 1.325 15 residues pruned to eliminate duplicates Z: 17 12.952 1.842 0.474 0.686 0.875 0.875 CB 1.150 17 residues pruned to eliminate duplicates Z: 13 12.591 1.825 0.676 0.626 0.833 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 14 20.011 1.755 0.640 0.921 1.000 0.923 CB 1.358 14 residues pruned to eliminate duplicates Z: 15 14.209 1.907 0.599 0.600 0.929 0.786 CB 1.219 15 residues pruned to eliminate duplicates Z: 33 14.243 1.721 0.613 0.510 0.844 0.594 CB 1.064 33 residues pruned to eliminate duplicates Z: 20 20.613 1.842 0.855 0.753 0.947 0.421 CB 1.166 20 residues pruned to eliminate duplicates Z: 19 19.577 1.817 0.850 0.772 0.944 0.611 CB 1.143 19 residues pruned to eliminate duplicates Z: 21 19.220 1.812 0.820 0.744 0.950 0.650 CB 1.102 21 residues pruned to eliminate duplicates Z: 20 16.257 1.809 0.780 0.772 0.895 0.579 CB 1.018 20 residues pruned to eliminate duplicates Z: 19 22.085 1.842 0.866 0.785 1.000 0.500 CB 1.178 19 residues pruned to eliminate duplicates Z: 20 17.541 1.808 0.885 0.782 0.842 0.526 CB 1.094 20 residues pruned to eliminate duplicates Z: 22 19.207 1.776 0.767 0.752 0.905 0.667 CB 1.179 21 residues pruned to eliminate duplicates Z: 15 19.266 1.756 0.905 0.931 1.000 0.857 CB 1.076 16 residues pruned to eliminate duplicates Z: 16 22.982 1.748 0.988 0.917 1.000 0.400 CB 1.206 16 residues pruned to eliminate duplicates Z: 7 5.873 1.694 0.526 0.487 0.833 0.333 CB 1.128 7 residues pruned to eliminate duplicates Z: 8 6.076 1.632 0.444 0.631 0.857 0.857 N 1.005 8 residues pruned to eliminate duplicates Z: 9 8.594 1.763 0.205 0.489 1.000 0.625 CB 1.447 9 residues pruned to eliminate duplicates Z: 8 7.793 1.708 0.506 0.453 0.857 0.429 CB 1.402 8 residues pruned to eliminate duplicates Z: 10 7.794 1.698 0.392 0.323 1.000 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 9 4.347 1.638 0.340 0.341 0.875 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 7.825 1.759 0.375 0.388 1.000 0.750 N 1.288 9 residues pruned to eliminate duplicates Z: 11 6.036 1.742 0.496 0.608 0.600 0.500 CB 1.102 11 residues pruned to eliminate duplicates Z: 13 8.447 1.711 0.491 0.545 0.833 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 18 11.733 1.724 0.568 0.689 0.765 0.706 CB 1.157 18 residues pruned to eliminate duplicates Z: 20 13.573 1.703 0.684 0.641 0.895 0.474 CB 1.064 21 residues pruned to eliminate duplicates Z: 14 15.528 1.661 0.752 0.913 1.000 0.923 CB 1.047 13 residues pruned to eliminate duplicates Z: 10 7.592 1.629 0.861 0.812 0.778 0.556 CB 0.818 10 residues pruned to eliminate duplicates Z: 12 6.760 1.612 0.659 0.701 0.909 0.545 CB 0.698 12 residues pruned to eliminate duplicates Z: 11 9.299 1.761 0.713 0.821 0.800 0.200 CB 0.923 11 residues pruned to eliminate duplicates Z: 14 14.862 1.730 0.897 0.733 0.846 0.769 CB 1.204 14 residues pruned to eliminate duplicates Z: 14 14.827 1.801 0.583 0.855 0.846 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 19 14.535 1.766 0.645 0.703 0.833 0.500 CB 1.177 19 residues pruned to eliminate duplicates Z: 13 17.504 1.789 0.949 0.887 0.917 0.667 CB 1.139 23 residues pruned to eliminate duplicates Z: 13 17.409 1.644 0.880 0.850 1.000 0.750 CB 1.205 12 residues pruned to eliminate duplicates Z: 16 16.829 1.703 0.791 0.911 0.933 0.800 CB 1.082 15 residues pruned to eliminate duplicates Z: 14 17.412 1.666 0.962 0.862 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 15 17.804 1.659 0.985 0.864 1.000 0.643 CB 1.060 15 residues pruned to eliminate duplicates Z: 11 6.658 1.668 0.743 0.513 0.700 0.700 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 6.731 1.519 0.567 0.547 0.857 0.714 O 1.191 8 residues pruned to eliminate duplicates Z: 14 15.468 1.687 0.593 0.832 0.923 0.615 CB 1.298 13 residues pruned to eliminate duplicates Z: 14 17.321 1.732 0.698 0.821 0.923 0.846 CB 1.341 17 residues pruned to eliminate duplicates Z: 11 14.590 1.718 0.657 0.854 0.900 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 11 12.210 1.756 0.557 0.598 0.900 0.400 CB 1.430 11 residues pruned to eliminate duplicates Z: 14 14.815 1.688 0.878 0.645 0.846 0.385 CB 1.338 14 residues pruned to eliminate duplicates Z: 11 10.888 1.606 1.009 0.538 0.700 0.400 CA 1.468 11 residues pruned to eliminate duplicates Z: 10 14.412 1.834 0.857 0.763 0.889 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 19.480 1.790 0.877 0.930 0.900 0.600 N 1.424 13 residues pruned to eliminate duplicates Z: 14 18.154 1.712 0.955 0.833 0.923 0.615 CB 1.223 13 residues pruned to eliminate duplicates Z: 12 14.251 1.790 0.694 0.741 0.909 0.182 CB 1.256 12 residues pruned to eliminate duplicates Z: 25 13.674 1.813 0.511 0.527 0.750 0.458 CB 1.323 25 residues pruned to eliminate duplicates Z: 14 9.909 1.815 0.356 0.466 0.923 0.846 CB 1.252 15 residues pruned to eliminate duplicates Z: 15 13.291 1.561 0.925 0.651 0.786 0.429 O 1.307 15 residues pruned to eliminate duplicates Z: 24 15.747 1.750 0.658 0.488 0.870 0.609 CB 1.318 28 residues pruned to eliminate duplicates Z: 8 4.718 1.586 0.386 0.511 0.857 0.429 CB 0.936 8 residues pruned to eliminate duplicates Z: 21 11.678 1.727 0.366 0.501 0.950 0.700 CB 1.164 21 residues pruned to eliminate duplicates Z: 21 7.323 1.604 0.320 0.308 0.850 0.650 CB 1.126 21 residues pruned to eliminate duplicates Z: 10 6.109 1.840 0.058 0.351 0.889 0.889 CB 1.383 10 residues pruned to eliminate duplicates Z: 14 9.117 1.712 0.272 0.543 0.846 0.769 CB 1.316 14 residues pruned to eliminate duplicates Z: 23 8.655 1.756 0.554 0.361 0.682 0.591 CB 1.153 23 residues pruned to eliminate duplicates Z: 17 9.925 1.659 0.291 0.506 0.938 0.625 CB 1.229 17 residues pruned to eliminate duplicates Z: 16 6.303 1.811 0.089 0.310 0.867 0.600 CB 1.176 16 residues pruned to eliminate duplicates Z: 19 9.079 1.715 0.383 0.303 0.889 0.444 CB 1.263 19 residues pruned to eliminate duplicates Z: 12 11.390 1.765 0.471 0.631 0.909 0.455 CB 1.286 12 residues pruned to eliminate duplicates Z: 11 10.732 1.761 0.416 0.698 1.000 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 21 7.930 1.759 0.290 0.453 0.750 0.550 CB 1.093 21 residues pruned to eliminate duplicates Z: 15 12.516 1.773 0.342 0.685 0.857 0.429 CB 1.384 15 residues pruned to eliminate duplicates Z: 15 11.280 1.757 0.340 0.691 1.000 0.643 CB 1.075 15 residues pruned to eliminate duplicates Z: 15 4.418 1.721 0.284 0.237 0.786 0.286 CB 0.923 15 residues pruned to eliminate duplicates Z: 11 13.844 1.774 0.467 0.833 0.900 0.500 CB 1.402 11 residues pruned to eliminate duplicates Z: 7 5.717 1.802 0.060 0.452 1.000 0.500 N 1.284 7 residues pruned to eliminate duplicates Z: 10 11.703 1.907 0.360 0.565 0.889 0.444 CB 1.588 10 residues pruned to eliminate duplicates Z: 11 18.662 1.952 0.678 0.700 1.000 0.600 CB 1.503 11 residues pruned to eliminate duplicates Z: 13 12.029 1.804 0.854 0.721 0.833 0.500 CB 1.020 13 residues pruned to eliminate duplicates Z: 10 16.623 1.919 0.785 0.702 0.778 0.778 CB 1.731 11 residues pruned to eliminate duplicates Z: 10 22.557 1.878 1.011 0.872 1.000 0.667 CB 1.451 10 residues pruned to eliminate duplicates Z: 10 20.253 1.919 0.814 0.889 1.000 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 25 18.444 1.821 0.653 0.495 0.917 0.625 CB 1.372 23 residues pruned to eliminate duplicates Z: 15 11.819 1.734 0.695 0.607 0.786 0.357 CB 1.236 15 residues pruned to eliminate duplicates Z: 34 17.740 1.767 0.365 0.490 0.879 0.697 CB 1.471 34 residues pruned to eliminate duplicates Z: 33 19.600 1.788 0.483 0.595 0.938 0.562 CB 1.273 32 residues pruned to eliminate duplicates Z: 7 4.063 1.375 0.179 0.465 1.000 0.333 N 1.060 Z: 8 9.959 1.746 0.281 0.722 1.000 0.714 CB 1.378 8 residues pruned to eliminate duplicates Z: 17 11.120 1.813 0.374 0.503 1.000 0.875 CB 1.113 17 residues pruned to eliminate duplicates Z: 25 14.288 1.697 0.512 0.482 0.958 0.542 CB 1.207 29 residues pruned to eliminate duplicates Z: 12 15.637 1.710 0.442 0.900 1.000 0.909 CB 1.366 12 residues pruned to eliminate duplicates Z: 21 17.811 1.817 0.471 0.660 0.950 0.750 CB 1.352 21 residues pruned to eliminate duplicates Z: 36 20.064 1.760 0.513 0.571 0.829 0.543 CB 1.435 38 residues pruned to eliminate duplicates Z: 12 14.076 1.674 0.362 0.929 1.000 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 22 15.640 1.806 0.363 0.598 0.952 0.714 CB 1.327 22 residues pruned to eliminate duplicates Z: 23 14.542 1.781 0.305 0.600 0.955 0.727 CB 1.270 23 residues pruned to eliminate duplicates Z: 23 18.042 1.778 0.667 0.584 0.909 0.682 CB 1.317 24 residues pruned to eliminate duplicates Z: 13 16.093 1.691 0.548 0.882 0.917 0.833 O 1.401 13 residues pruned to eliminate duplicates Z: 21 17.500 1.799 0.481 0.627 1.000 0.700 CB 1.303 22 residues pruned to eliminate duplicates Z: 6 4.180 1.423 0.500 0.812 1.000 0.800 CB 0.667 6 residues pruned to eliminate duplicates Z: 13 7.586 1.620 0.793 0.536 0.583 0.167 O 1.247 13 residues pruned to eliminate duplicates Z: 8 3.836 1.515 0.287 0.638 0.714 0.286 CB 0.915 8 residues pruned to eliminate duplicates Z: 23 13.941 1.626 0.542 0.652 0.773 0.545 O 1.332 29 residues pruned to eliminate duplicates Z: 7 8.020 1.730 0.374 0.891 1.000 0.833 CB 0.990 7 residues pruned to eliminate duplicates Z: 31 15.279 1.635 0.490 0.618 0.867 0.600 CB 1.182 31 residues pruned to eliminate duplicates Z: 28 19.074 1.640 0.545 0.755 0.963 0.667 CB 1.198 28 residues pruned to eliminate duplicates Z: 14 11.628 1.631 0.471 0.761 0.923 0.615 CB 1.155 14 residues pruned to eliminate duplicates Z: 13 10.330 1.656 0.557 0.643 0.917 0.750 CB 1.103 13 residues pruned to eliminate duplicates Z: 18 8.433 1.605 0.558 0.581 0.765 0.412 CB 0.989 18 residues pruned to eliminate duplicates Z: 12 6.715 1.588 0.542 0.274 1.000 0.455 CB 1.068 Z: 6 3.542 1.399 0.606 0.306 0.800 0.200 N 1.093 449 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 20 D: 16 E: 9 F: 10 G: 15 H: 110 I: 8 J: 15 K: 16 L: 22 M: 16 N: 10 O: 30 P: 30 Q: 71 R: 27 S: 9 CC for partial structure against native data = 35.84 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.424, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.583, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.583, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1938 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 494 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 23.875 2.025 0.647 0.842 0.923 0.846 CB 1.603 B: 15 22.864 1.967 0.548 0.892 1.000 0.929 CA 1.441 15 residues pruned to eliminate duplicates C: 39 18.864 1.840 0.679 0.541 0.868 0.579 CB 1.095 D: 12 15.432 1.707 0.635 0.790 1.000 0.455 CB 1.292 E: 13 31.758 2.095 0.899 0.914 1.000 0.917 CB 1.630 14 residues pruned to eliminate duplicates F: 14 24.331 1.994 0.540 0.862 1.000 0.769 CA 1.613 14 residues pruned to eliminate duplicates G: 14 32.133 1.995 0.993 0.924 1.000 0.846 CB 1.573 13 residues pruned to eliminate duplicates H: 15 27.284 1.954 0.873 0.867 1.000 0.857 CA 1.457 15 residues pruned to eliminate duplicates I: 22 12.939 1.817 0.162 0.601 0.952 0.667 CB 1.276 J: 6 9.491 1.881 0.856 0.674 0.800 0.800 CB 1.295 K: 13 4.776 1.676 0.229 0.360 0.667 0.583 CB 1.167 L: 16 16.873 1.848 0.675 0.783 0.800 0.533 CB 1.371 M: 14 9.234 1.796 0.169 0.501 0.923 0.692 CB 1.321 15 residues pruned to eliminate duplicates N: 17 21.671 1.752 0.822 0.871 1.000 0.750 CB 1.238 O: 14 13.648 1.609 0.665 0.804 0.846 0.538 CB 1.280 P: 17 17.068 1.838 0.512 0.758 1.000 0.688 CB 1.221 17 residues pruned to eliminate duplicates Q: 6 11.428 1.875 0.428 0.844 1.000 0.600 CB 1.420 R: 14 8.969 1.468 0.511 0.750 0.923 0.692 CB 0.972 14 residues pruned to eliminate duplicates S: 14 10.230 1.660 0.542 0.767 0.923 0.769 CB 0.948 T: 18 23.738 1.755 0.994 0.796 0.941 0.588 CB 1.349 17 residues pruned to eliminate duplicates U: 11 11.297 1.708 0.505 0.819 0.800 0.600 N 1.317 11 residues pruned to eliminate duplicates V: 10 13.879 1.614 0.570 0.848 1.000 0.667 N 1.354 W: 16 17.757 1.811 0.508 0.838 0.933 0.867 CB 1.345 16 residues pruned to eliminate duplicates X: 6 4.320 1.614 0.466 0.485 0.800 0.600 CA 1.037 Y: 9 11.512 1.794 0.459 0.822 0.875 0.625 CB 1.345 9 residues pruned to eliminate duplicates Z: 18 7.051 1.766 0.472 0.274 0.706 0.353 CB 1.205 6 residues pruned to eliminate duplicates Z: 11 11.501 1.638 0.880 0.874 1.000 0.600 CB 0.860 11 residues pruned to eliminate duplicates Z: 9 8.958 1.799 0.590 0.665 1.000 0.875 CB 0.951 Z: 17 17.541 1.791 0.778 0.860 0.938 0.875 CB 1.080 Z: 23 15.798 1.716 0.358 0.631 0.909 0.682 CB 1.406 21 residues pruned to eliminate duplicates Z: 13 12.292 1.768 0.588 0.856 0.833 0.667 CB 1.118 13 residues pruned to eliminate duplicates Z: 16 14.839 1.883 0.363 0.830 0.933 0.667 CB 1.203 16 residues pruned to eliminate duplicates Z: 15 13.137 1.881 0.261 0.576 0.857 0.571 CB 1.605 15 residues pruned to eliminate duplicates Z: 8 12.361 1.731 0.846 0.543 1.000 0.714 N 1.402 Z: 6 10.035 1.913 0.558 0.864 0.800 0.800 CB 1.380 6 residues pruned to eliminate duplicates Z: 16 18.698 1.698 0.895 0.878 0.933 0.467 CB 1.166 9 residues pruned to eliminate duplicates Z: 20 16.532 1.693 0.774 0.559 1.000 0.526 CB 1.192 20 residues pruned to eliminate duplicates Z: 18 26.325 1.800 0.832 0.868 1.000 0.824 CB 1.416 18 residues pruned to eliminate duplicates Z: 25 18.722 1.852 0.749 0.583 0.958 0.542 CB 1.137 14 residues pruned to eliminate duplicates Z: 7 13.281 2.004 0.264 0.857 1.000 1.000 CB 1.578 7 residues pruned to eliminate duplicates Z: 7 9.285 1.813 0.415 0.713 1.000 1.000 CB 1.218 7 residues pruned to eliminate duplicates Z: 9 7.562 1.725 0.410 0.606 0.875 0.500 CB 1.136 Z: 16 6.546 1.677 0.519 0.196 0.733 0.333 CB 1.300 18 residues pruned to eliminate duplicates Z: 15 20.546 1.928 0.433 0.825 0.929 0.786 CA 1.616 15 residues pruned to eliminate duplicates Z: 9 6.334 1.759 0.474 0.441 0.750 0.500 CB 1.224 Z: 15 22.911 1.821 0.978 0.929 1.000 0.929 CB 1.190 15 residues pruned to eliminate duplicates Z: 28 6.193 1.615 0.483 0.202 0.667 0.444 CB 1.064 14 residues pruned to eliminate duplicates Z: 14 14.824 1.859 0.725 0.770 0.846 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 8 5.842 1.560 0.378 0.911 1.000 1.000 CB 0.728 8 residues pruned to eliminate duplicates Z: 12 12.029 1.789 0.628 0.882 1.000 0.909 CB 0.901 12 residues pruned to eliminate duplicates Z: 8 6.302 1.533 0.799 0.743 0.857 0.857 CB 0.811 7 residues pruned to eliminate duplicates Z: 10 14.949 1.707 0.740 0.811 0.889 0.778 CB 1.440 12 residues pruned to eliminate duplicates Z: 11 12.433 1.581 0.814 0.856 1.000 0.900 CB 1.011 11 residues pruned to eliminate duplicates Z: 6 2.159 1.598 0.141 0.327 0.600 0.200 O 1.067 6 residues pruned to eliminate duplicates Z: 13 12.284 1.913 0.477 0.340 1.000 0.833 N 1.494 13 residues pruned to eliminate duplicates Z: 12 6.840 1.812 0.381 0.201 0.818 0.273 CB 1.437 12 residues pruned to eliminate duplicates Z: 14 12.748 1.736 0.285 0.846 1.000 0.769 CB 1.178 14 residues pruned to eliminate duplicates Z: 7 4.398 1.869 0.218 0.439 0.833 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 14 15.847 1.670 0.926 0.839 0.846 0.615 CB 1.206 13 residues pruned to eliminate duplicates Z: 16 17.598 1.883 0.681 0.731 0.933 0.533 CB 1.250 16 residues pruned to eliminate duplicates Z: 26 19.057 1.849 0.734 0.606 0.920 0.680 CB 1.169 26 residues pruned to eliminate duplicates Z: 12 14.231 1.600 0.673 0.897 0.909 0.818 N 1.262 7 1.391 1.579 0.268 0.554 0.833 0.667 CB 0.323 ? Z: 9 2.363 1.721 0.478 0.221 0.500 0.500 CB 0.911 Z: 8 8.637 1.914 0.487 0.850 1.000 1.000 CB 0.850 Z: 6 3.414 1.612 0.734 0.381 0.600 0.400 N 1.033 Z: 10 6.765 1.712 0.374 0.534 0.667 0.667 CB 1.391 Z: 12 10.170 1.589 0.293 0.871 0.909 0.818 CB 1.198 10 residues pruned to eliminate duplicates Z: 8 4.314 1.753 0.184 0.269 0.857 0.286 CB 1.191 8 residues pruned to eliminate duplicates Z: 8 4.440 1.611 0.842 0.565 0.714 0.571 CB 0.744 9 residues pruned to eliminate duplicates Z: 9 16.687 1.687 1.160 0.880 0.875 0.375 CB 1.341 9 residues pruned to eliminate duplicates Z: 19 13.588 1.612 0.651 0.816 0.833 0.278 CB 1.098 18 residues pruned to eliminate duplicates Z: 10 7.229 1.604 0.203 0.681 0.889 0.667 N 1.190 10 residues pruned to eliminate duplicates Z: 13 11.897 1.623 0.775 0.837 0.833 0.750 CB 1.069 13 residues pruned to eliminate duplicates Z: 13 15.316 1.715 0.452 0.799 1.000 0.417 CB 1.368 25 residues pruned to eliminate duplicates Z: 6 5.067 1.612 0.750 0.624 1.000 0.800 CB 0.715 Z: 15 12.813 1.888 0.637 0.375 0.929 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 15 14.898 1.938 0.819 0.812 0.714 0.571 CB 1.205 15 residues pruned to eliminate duplicates Z: 6 3.289 1.653 0.167 0.817 1.000 1.000 CB 0.579 Z: 9 6.839 1.624 0.316 0.453 0.875 0.625 O 1.356 9 residues pruned to eliminate duplicates Z: 9 3.868 1.671 0.601 0.222 0.625 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 11 5.413 1.612 0.157 0.440 0.800 0.500 N 1.219 11 residues pruned to eliminate duplicates Z: 10 7.550 1.506 0.607 0.848 0.889 0.889 CB 0.867 8 residues pruned to eliminate duplicates Z: 14 10.221 1.731 0.561 0.573 0.769 0.462 CB 1.271 14 residues pruned to eliminate duplicates Z: 7 6.717 1.960 0.219 0.620 0.833 0.833 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 3.423 1.418 0.414 0.552 0.667 0.500 N 0.994 Z: 16 17.620 1.907 0.386 0.784 0.933 0.800 CB 1.436 16 residues pruned to eliminate duplicates Z: 10 6.106 1.580 0.379 0.840 0.889 0.778 CB 0.785 6 residues pruned to eliminate duplicates Z: 8 5.739 1.499 0.503 0.441 0.857 0.714 CB 1.193 Z: 13 17.459 1.676 0.875 0.844 0.917 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 10 2.407 1.580 0.112 0.343 0.778 0.556 CB 0.697 Z: 12 7.727 1.792 0.533 0.427 0.727 0.364 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 7.257 1.818 0.527 0.878 0.833 0.833 CB 0.929 Z: 12 9.089 1.505 0.405 0.917 1.000 0.727 CB 0.915 11 residues pruned to eliminate duplicates 6 1.858 1.587 -0.019 0.325 0.600 0.400 N 1.079 ? Z: 7 8.905 1.802 0.386 0.718 0.833 0.833 CB 1.433 9 residues pruned to eliminate duplicates Z: 6 3.005 1.472 0.620 0.447 0.600 0.400 CB 0.991 Z: 8 11.092 1.607 1.045 0.759 0.857 0.857 CB 1.182 9 residues pruned to eliminate duplicates Z: 11 11.962 1.595 0.577 0.853 1.000 0.800 CB 1.112 9 residues pruned to eliminate duplicates Z: 10 7.357 1.634 0.344 0.398 0.889 0.667 N 1.400 10 residues pruned to eliminate duplicates Z: 14 20.254 1.860 0.976 0.896 0.923 0.846 CB 1.186 14 residues pruned to eliminate duplicates Z: 9 2.842 1.527 0.131 0.304 0.875 0.625 CB 0.827 9 residues pruned to eliminate duplicates Z: 16 14.594 1.765 1.041 0.821 0.733 0.600 CB 1.080 16 residues pruned to eliminate duplicates Z: 7 3.226 1.547 0.518 0.245 0.667 0.333 N 1.129 7 1.996 1.800 0.464 0.247 0.667 0.500 CB 0.621 ? Z: 8 2.274 1.459 0.301 0.542 0.714 0.571 CB 0.608 Z: 13 15.351 1.542 0.819 0.889 0.917 0.750 N 1.240 13 residues pruned to eliminate duplicates Z: 10 5.379 1.399 0.293 0.801 1.000 0.556 CB 0.762 Z: 16 9.071 1.641 0.217 0.810 1.000 0.800 CB 0.896 15 residues pruned to eliminate duplicates Z: 14 10.680 1.711 0.304 0.927 1.000 1.000 CB 0.931 14 residues pruned to eliminate duplicates Z: 13 11.242 1.587 0.584 0.828 1.000 0.750 CB 0.972 Z: 10 15.146 1.832 0.493 0.901 1.000 0.889 CB 1.317 10 residues pruned to eliminate duplicates Z: 17 18.840 1.738 0.687 0.785 1.000 0.812 CB 1.250 17 residues pruned to eliminate duplicates Z: 16 27.000 1.953 0.948 0.835 0.933 0.800 CB 1.471 15 residues pruned to eliminate duplicates Z: 10 7.886 1.863 0.639 0.884 1.000 0.889 CB 0.622 10 residues pruned to eliminate duplicates Z: 13 16.005 1.646 0.670 0.774 1.000 0.500 CB 1.319 14 residues pruned to eliminate duplicates Z: 16 20.613 1.833 0.812 0.851 0.933 0.733 CB 1.271 16 residues pruned to eliminate duplicates Z: 9 8.202 1.628 0.470 0.532 0.875 0.750 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 4.613 1.517 0.559 0.296 1.000 0.333 CB 1.000 8 residues pruned to eliminate duplicates 6 0.764 1.330 0.403 0.284 0.400 0.200 CB 0.584 ? Z: 6 5.918 1.643 0.277 0.855 1.000 0.400 CB 0.931 Z: 10 9.092 1.863 0.188 0.872 0.889 0.778 CB 1.122 10 residues pruned to eliminate duplicates Z: 7 3.988 1.681 0.738 0.809 1.000 0.667 CB 0.426 Z: 14 10.998 1.611 0.555 0.835 0.923 0.923 CB 0.989 14 residues pruned to eliminate duplicates Z: 10 6.245 1.744 0.287 0.467 1.000 0.778 CB 0.960 6 1.438 1.348 0.412 0.298 0.600 0.400 N 0.705 ? Z: 11 14.084 1.657 0.708 0.800 1.000 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 16 10.668 1.827 0.567 0.514 0.733 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 9 8.879 1.527 0.797 0.805 0.875 0.750 N 1.002 9 residues pruned to eliminate duplicates Z: 15 26.864 1.932 0.747 0.886 1.000 0.929 CA 1.535 15 residues pruned to eliminate duplicates Z: 6 8.045 1.872 0.493 0.865 1.000 1.000 CB 0.943 Z: 16 25.133 1.958 0.845 0.768 0.933 0.800 CB 1.518 16 residues pruned to eliminate duplicates 6 1.974 1.455 0.634 0.296 0.600 0.400 CB 0.777 ? Z: 11 6.400 1.546 0.524 0.418 1.000 0.600 CB 0.936 14 residues pruned to eliminate duplicates Z: 11 5.500 1.297 0.277 0.434 1.000 0.100 O 1.125 Z: 11 7.334 1.642 0.460 0.494 0.800 0.700 N 1.216 11 residues pruned to eliminate duplicates Z: 7 2.814 1.768 0.150 0.445 0.833 0.667 CB 0.718 Z: 20 16.892 1.643 0.772 0.790 0.895 0.737 CB 1.154 20 residues pruned to eliminate duplicates Z: 12 12.900 1.703 0.707 0.705 0.909 0.545 N 1.222 12 residues pruned to eliminate duplicates Z: 6 4.815 1.447 0.826 0.446 0.800 0.400 N 1.077 Z: 8 3.660 1.576 0.281 0.454 0.714 0.571 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 8.287 1.641 0.518 0.545 1.000 0.714 CB 1.203 Z: 17 17.943 1.748 0.858 0.827 0.938 0.562 CB 1.110 18 residues pruned to eliminate duplicates Z: 13 13.664 1.649 0.520 0.853 1.000 0.750 CB 1.163 12 residues pruned to eliminate duplicates Z: 18 24.627 1.837 0.812 0.842 1.000 0.824 CB 1.337 18 residues pruned to eliminate duplicates Z: 11 16.669 1.650 0.754 0.873 1.000 1.000 CB 1.327 11 residues pruned to eliminate duplicates Z: 24 15.671 1.785 0.800 0.570 0.870 0.522 CB 1.093 24 residues pruned to eliminate duplicates Z: 6 7.430 1.724 0.422 0.798 1.000 0.800 O 1.045 Z: 14 9.190 1.642 0.666 0.452 0.846 0.615 N 1.157 13 residues pruned to eliminate duplicates Z: 9 5.567 1.721 0.101 0.884 1.000 0.750 CB 0.750 Z: 6 7.795 1.505 0.817 0.843 1.000 0.600 CB 0.949 Z: 6 4.856 1.677 0.769 0.196 0.800 0.400 N 1.315 Z: 12 19.325 1.777 0.608 0.905 1.000 0.909 CB 1.451 13 residues pruned to eliminate duplicates Z: 6 2.631 1.349 0.366 0.436 0.800 0.400 CB 0.853 Z: 11 13.652 1.783 0.319 0.889 1.000 0.700 O 1.322 11 residues pruned to eliminate duplicates Z: 8 6.577 1.810 0.161 0.509 1.000 0.571 CB 1.172 9 residues pruned to eliminate duplicates Z: 8 2.909 1.527 0.296 0.334 0.857 0.429 N 0.778 Z: 9 7.900 1.522 0.410 0.790 1.000 0.750 CB 1.009 9 residues pruned to eliminate duplicates Z: 7 7.298 1.449 0.581 0.822 0.833 0.500 O 1.181 14 residues pruned to eliminate duplicates Z: 9 4.813 1.674 0.140 0.396 0.875 0.500 CB 1.137 8 residues pruned to eliminate duplicates Z: 10 8.066 1.623 0.498 0.910 1.000 1.000 CB 0.784 10 residues pruned to eliminate duplicates Z: 11 5.899 1.404 1.040 0.524 0.700 0.400 CB 0.909 Z: 11 12.992 1.511 0.810 0.753 1.000 0.400 CA 1.198 Z: 24 8.537 1.646 0.232 0.365 0.913 0.696 CB 1.111 9 residues pruned to eliminate duplicates Z: 12 3.930 1.469 0.364 0.304 0.727 0.364 CB 1.012 Z: 11 8.425 1.795 0.290 0.823 1.000 0.900 CB 0.870 11 residues pruned to eliminate duplicates Z: 6 3.271 1.286 0.432 0.622 0.800 0.600 N 0.885 6 1.895 1.432 0.439 0.404 0.800 0.400 CB 0.569 ? Z: 10 4.473 1.667 0.596 0.394 0.778 0.667 CB 0.805 10 residues pruned to eliminate duplicates Z: 10 8.864 1.523 0.490 0.806 1.000 0.889 CB 0.997 10 residues pruned to eliminate duplicates Z: 12 7.187 1.569 0.275 0.854 0.818 0.727 CB 0.979 15 residues pruned to eliminate duplicates Z: 14 18.962 1.696 0.555 0.863 1.000 0.846 CA 1.462 14 residues pruned to eliminate duplicates Z: 16 11.199 1.658 0.243 0.810 1.000 0.733 CB 1.071 17 residues pruned to eliminate duplicates Z: 9 5.116 1.479 0.571 0.347 0.750 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 10 6.271 1.778 0.250 0.311 0.778 0.556 CB 1.492 10 residues pruned to eliminate duplicates Z: 8 8.044 1.723 0.413 0.563 1.000 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 16 11.265 1.708 0.436 0.516 0.800 0.467 CB 1.459 14 residues pruned to eliminate duplicates Z: 6 3.060 1.570 0.229 0.600 1.000 0.600 CB 0.645 Z: 14 4.399 1.461 0.580 0.405 0.692 0.385 CB 0.844 Z: 9 4.311 1.609 0.175 0.534 0.750 0.375 CB 1.039 Z: 23 14.513 1.742 0.425 0.548 0.909 0.727 CB 1.309 23 residues pruned to eliminate duplicates Z: 7 7.806 1.545 0.377 0.831 1.000 0.500 CB 1.125 7 residues pruned to eliminate duplicates 6 1.533 1.318 0.588 0.297 0.600 0.600 N 0.685 ? Z: 13 13.426 1.485 0.656 0.853 1.000 0.750 N 1.165 13 residues pruned to eliminate duplicates Z: 14 14.095 1.546 0.438 0.829 1.000 0.846 N 1.323 13 residues pruned to eliminate duplicates 6 1.918 1.428 0.263 0.431 0.600 0.600 CB 0.851 ? Z: 12 16.100 1.750 0.538 0.917 1.000 0.909 O 1.273 12 residues pruned to eliminate duplicates Z: 11 10.375 1.578 0.720 0.856 0.900 0.900 CB 0.991 11 residues pruned to eliminate duplicates Z: 7 7.015 1.793 0.302 0.867 1.000 1.000 CB 0.897 6 residues pruned to eliminate duplicates Z: 17 14.910 1.726 0.858 0.835 0.938 0.250 CB 0.928 17 residues pruned to eliminate duplicates Z: 8 8.842 1.636 0.642 0.867 1.000 0.857 CB 0.910 8 residues pruned to eliminate duplicates Z: 6 3.414 1.596 0.219 0.282 0.800 0.400 CB 1.254 Z: 16 23.004 1.826 0.816 0.825 0.933 0.733 CB 1.449 16 residues pruned to eliminate duplicates Z: 15 8.488 1.623 0.407 0.804 1.000 0.857 CB 0.762 10 residues pruned to eliminate duplicates Z: 16 11.247 1.639 0.400 0.513 0.867 0.600 N 1.442 16 residues pruned to eliminate duplicates Z: 26 8.732 1.582 0.342 0.443 0.840 0.560 CB 1.039 21 residues pruned to eliminate duplicates Z: 9 6.703 1.717 0.740 0.310 0.750 0.375 CB 1.306 Z: 20 17.403 1.823 0.680 0.710 0.947 0.737 CB 1.138 20 residues pruned to eliminate duplicates 7 1.909 1.414 0.196 0.266 0.500 0.333 N 1.203 ? Z: 16 5.503 1.538 0.703 0.252 0.733 0.467 CB 0.984 10 residues pruned to eliminate duplicates Z: 14 5.561 1.626 0.190 0.336 0.846 0.538 CB 1.127 10 residues pruned to eliminate duplicates Z: 9 4.689 1.672 0.136 0.853 0.875 0.500 CB 0.737 9 residues pruned to eliminate duplicates Z: 11 8.865 1.559 0.366 0.776 0.900 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 7 2.275 1.541 -0.032 0.470 0.833 0.667 CB 0.770 7 residues pruned to eliminate duplicates Z: 8 5.081 1.081 0.558 0.849 1.000 0.571 O 0.845 Z: 7 3.216 1.652 0.523 0.337 0.667 0.333 CB 0.936 7 residues pruned to eliminate duplicates Z: 7 2.608 1.379 0.562 0.248 0.833 0.333 CB 0.794 7 residues pruned to eliminate duplicates Z: 8 4.528 1.487 0.785 0.305 0.857 0.429 CB 0.935 Z: 8 5.107 1.658 0.509 0.287 0.714 0.429 N 1.373 8 residues pruned to eliminate duplicates Z: 8 2.368 1.456 0.176 0.366 0.571 0.429 CB 1.057 Z: 11 7.315 1.290 0.580 0.838 1.000 1.000 O 0.848 6 residues pruned to eliminate duplicates 6 1.512 1.205 -0.024 0.318 0.800 0.600 CB 0.878 ? Z: 13 3.607 1.476 0.244 0.284 0.750 0.500 CB 0.964 Z: 8 3.853 1.622 0.127 0.719 0.857 0.714 CB 0.762 8 residues pruned to eliminate duplicates Z: 7 3.576 1.556 0.142 0.395 0.833 0.667 CB 1.101 Z: 12 4.275 1.487 0.835 0.779 0.909 0.364 CB 0.406 12 residues pruned to eliminate duplicates Z: 22 8.488 1.543 0.517 0.648 0.905 0.571 CB 0.761 15 residues pruned to eliminate duplicates Z: 9 3.224 1.370 0.131 0.360 0.875 0.625 CB 0.978 Z: 17 19.201 1.709 0.769 0.817 0.938 0.750 CA 1.285 17 residues pruned to eliminate duplicates Z: 28 16.460 1.762 0.390 0.609 0.926 0.667 CB 1.260 39 residues pruned to eliminate duplicates Z: 8 12.034 1.847 0.625 0.545 1.000 0.714 CB 1.450 9 residues pruned to eliminate duplicates Z: 8 2.201 1.473 0.892 0.459 0.714 0.571 CB 0.436 4 residues pruned to eliminate duplicates Z: 7 4.498 1.517 0.044 0.832 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 8 2.570 1.392 0.240 0.211 0.714 0.429 CB 1.108 Z: 8 7.064 1.540 0.777 0.800 1.000 0.714 CB 0.750 8 residues pruned to eliminate duplicates Z: 11 2.849 1.394 0.220 0.315 0.800 0.400 CB 0.812 Z: 20 13.259 1.819 0.472 0.523 0.842 0.632 CB 1.319 21 residues pruned to eliminate duplicates 6 1.663 1.383 0.509 0.100 0.600 0.400 O 0.990 ? Z: 11 3.488 1.364 0.493 0.425 0.800 0.700 CB 0.732 Z: 19 5.312 1.579 0.184 0.264 0.944 0.389 CB 0.927 15 residues pruned to eliminate duplicates Z: 8 2.869 1.379 0.470 0.300 0.571 0.571 C 1.170 8 residues pruned to eliminate duplicates Z: 17 15.609 1.738 0.870 0.861 0.875 0.875 CB 1.009 17 residues pruned to eliminate duplicates Z: 7 2.037 1.308 0.168 0.348 0.833 0.500 CB 0.771 Z: 9 9.236 1.570 0.404 0.819 1.000 0.875 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 4.130 1.586 0.890 0.465 0.667 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 8 3.186 1.328 0.464 0.397 0.714 0.286 N 0.967 6 residues pruned to eliminate duplicates Z: 8 4.678 1.470 0.731 0.412 0.714 0.286 O 1.066 Z: 9 4.618 1.430 0.300 0.437 0.875 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 3.237 1.421 0.080 0.361 0.750 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 10 7.164 1.646 0.177 0.911 1.000 0.889 CB 0.873 10 residues pruned to eliminate duplicates Z: 10 3.380 1.488 0.107 0.348 0.889 0.556 CB 0.907 Z: 6 4.478 1.478 1.044 0.725 0.800 0.600 CB 0.677 Z: 9 5.226 1.585 0.761 0.357 0.750 0.375 CB 1.030 Z: 9 5.137 1.543 0.728 0.744 0.875 0.875 CB 0.626 Z: 6 6.652 1.676 0.463 0.873 1.000 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 8 7.032 1.644 0.838 0.488 0.714 0.714 N 1.246 7 residues pruned to eliminate duplicates Z: 8 4.350 1.688 0.043 0.526 0.857 0.429 CB 1.062 Z: 9 3.843 1.457 0.213 0.398 1.000 0.375 CB 0.857 Z: 6 2.725 1.330 0.371 0.486 0.800 0.400 CB 0.848 Z: 7 5.266 1.460 0.483 0.432 0.833 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 6 5.735 1.662 0.384 0.442 1.000 0.400 O 1.184 Z: 6 2.243 1.326 0.502 0.331 0.600 0.600 O 1.011 Z: 8 5.718 1.467 0.931 0.838 1.000 0.571 CB 0.570 8 residues pruned to eliminate duplicates Z: 20 15.942 1.632 0.881 0.793 0.895 0.737 CB 1.030 20 residues pruned to eliminate duplicates Z: 11 4.283 1.469 0.639 0.191 0.700 0.400 N 1.163 Z: 7 3.050 1.748 -0.133 0.258 1.000 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 14 6.088 1.563 0.249 0.439 0.923 0.692 CB 0.998 14 residues pruned to eliminate duplicates Z: 6 7.261 1.606 0.383 0.772 1.000 1.000 CB 1.149 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.056 1.621 0.290 0.403 1.000 0.286 CB 1.012 8 residues pruned to eliminate duplicates Z: 7 7.291 1.779 0.583 0.427 0.833 0.500 N 1.368 7 residues pruned to eliminate duplicates Z: 11 6.137 1.574 0.339 0.357 0.900 0.700 CA 1.194 7 residues pruned to eliminate duplicates Z: 7 3.498 1.582 -0.116 0.565 0.833 0.833 CB 1.151 7 residues pruned to eliminate duplicates Z: 15 6.613 1.664 0.266 0.304 0.929 0.571 CB 1.124 15 residues pruned to eliminate duplicates Z: 6 4.952 1.678 0.073 0.495 1.000 0.800 CB 1.236 6 residues pruned to eliminate duplicates Z: 13 5.596 1.635 0.229 0.272 0.833 0.500 N 1.250 13 residues pruned to eliminate duplicates Z: 13 6.616 1.715 0.185 0.342 1.000 0.583 CB 1.116 13 residues pruned to eliminate duplicates Z: 23 9.437 1.608 0.403 0.366 0.955 0.455 CB 1.078 17 residues pruned to eliminate duplicates Z: 7 3.553 1.392 0.244 0.643 0.667 0.333 CA 1.099 7 residues pruned to eliminate duplicates Z: 8 2.995 1.569 0.274 0.396 0.714 0.286 CB 0.885 8 residues pruned to eliminate duplicates Z: 12 6.312 1.595 0.423 0.352 0.818 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 12 3.637 1.610 0.288 0.330 0.818 0.364 CB 0.778 12 residues pruned to eliminate duplicates Z: 7 2.253 1.661 0.193 0.493 0.833 0.500 CB 0.561 7 residues pruned to eliminate duplicates Z: 12 3.321 1.585 0.193 0.350 0.818 0.364 CB 0.761 12 residues pruned to eliminate duplicates Z: 14 4.911 1.717 0.193 0.408 0.692 0.385 CB 1.058 14 residues pruned to eliminate duplicates Z: 8 7.497 1.501 0.690 0.516 1.000 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 10 6.574 1.692 0.303 0.693 0.889 0.556 CB 0.938 10 residues pruned to eliminate duplicates Z: 19 9.712 1.630 0.433 0.730 1.000 0.778 CB 0.797 34 residues pruned to eliminate duplicates Z: 12 7.884 1.620 0.534 0.889 1.000 0.727 CB 0.688 12 residues pruned to eliminate duplicates Z: 21 8.631 1.605 0.482 0.583 0.900 0.600 CB 0.832 21 residues pruned to eliminate duplicates Z: 21 9.281 1.631 0.487 0.645 1.000 0.600 CB 0.747 21 residues pruned to eliminate duplicates Z: 19 7.316 1.489 0.499 0.428 0.833 0.444 CB 0.999 17 residues pruned to eliminate duplicates Z: 11 9.486 1.660 0.335 0.910 1.000 0.800 CB 0.959 11 residues pruned to eliminate duplicates Z: 14 7.066 1.587 0.621 0.561 0.846 0.692 CB 0.849 14 residues pruned to eliminate duplicates Z: 15 6.854 1.427 0.515 0.544 0.929 0.571 CB 0.874 15 residues pruned to eliminate duplicates Z: 21 6.933 1.561 0.422 0.627 0.900 0.650 CB 0.689 21 residues pruned to eliminate duplicates Z: 23 8.816 1.558 0.283 0.515 0.955 0.545 CB 0.970 18 residues pruned to eliminate duplicates Z: 6 2.273 0.955 0.852 0.433 0.800 0.800 N 0.770 6 residues pruned to eliminate duplicates Z: 7 3.829 1.484 0.222 0.369 0.833 0.500 CB 1.190 5 residues pruned to eliminate duplicates Z: 6 2.984 1.235 0.688 0.368 0.800 0.200 N 0.921 5 residues pruned to eliminate duplicates Z: 6 3.846 1.288 0.493 0.604 1.000 0.600 O 0.810 5 residues pruned to eliminate duplicates Z: 7 3.807 1.471 0.259 0.374 1.000 0.500 N 0.960 7 residues pruned to eliminate duplicates Z: 12 9.679 1.659 0.676 0.623 0.909 0.727 CB 1.029 9 residues pruned to eliminate duplicates Z: 10 7.919 1.603 0.732 0.887 0.889 0.667 CB 0.771 10 residues pruned to eliminate duplicates Z: 11 7.327 1.729 0.521 0.608 0.900 0.600 CB 0.884 12 residues pruned to eliminate duplicates Z: 13 9.534 1.527 0.502 0.750 0.917 0.750 O 1.047 13 residues pruned to eliminate duplicates Z: 11 8.246 1.747 0.639 0.606 0.900 0.700 CB 0.915 11 residues pruned to eliminate duplicates Z: 9 10.532 1.703 0.906 0.794 0.875 0.750 CB 1.013 9 residues pruned to eliminate duplicates Z: 11 6.886 1.618 0.646 0.694 0.900 0.700 CB 0.761 11 residues pruned to eliminate duplicates Z: 9 5.453 1.456 0.734 0.767 0.750 0.625 CB 0.804 9 residues pruned to eliminate duplicates Z: 13 9.455 1.565 0.550 0.678 0.917 0.417 CB 1.042 13 residues pruned to eliminate duplicates Z: 12 11.751 1.681 0.637 0.815 0.909 0.727 CB 1.077 12 residues pruned to eliminate duplicates Z: 15 9.929 1.598 0.498 0.641 0.929 0.500 CB 1.046 15 residues pruned to eliminate duplicates Z: 16 9.194 1.643 0.683 0.664 0.867 0.333 CB 0.851 16 residues pruned to eliminate duplicates Z: 15 10.594 1.512 0.838 0.817 0.929 0.429 CB 0.833 15 residues pruned to eliminate duplicates Z: 13 4.928 1.740 0.604 0.233 0.833 0.500 CB 0.835 Z: 15 23.442 1.977 0.718 0.819 1.000 0.643 CB 1.398 28 residues pruned to eliminate duplicates Z: 16 16.129 1.802 0.517 0.844 1.000 0.667 CB 1.133 16 residues pruned to eliminate duplicates Z: 16 14.056 1.936 0.351 0.725 0.933 0.600 CB 1.214 16 residues pruned to eliminate duplicates Z: 10 17.137 1.974 0.736 0.880 1.000 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 14 10.485 1.829 0.517 0.603 0.846 0.462 CB 1.123 14 residues pruned to eliminate duplicates Z: 12 13.317 1.849 0.699 0.726 0.909 0.636 CB 1.147 12 residues pruned to eliminate duplicates Z: 13 11.394 1.860 0.767 0.648 0.667 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 16 12.211 1.824 0.575 0.602 0.867 0.467 CB 1.150 16 residues pruned to eliminate duplicates Z: 27 17.272 1.827 0.649 0.530 0.885 0.615 CB 1.235 27 residues pruned to eliminate duplicates Z: 18 18.270 1.904 0.755 0.656 0.941 0.412 CB 1.219 18 residues pruned to eliminate duplicates Z: 17 13.571 1.810 0.695 0.634 0.875 0.375 CB 1.114 17 residues pruned to eliminate duplicates Z: 21 18.538 1.869 0.693 0.631 0.950 0.550 CB 1.219 21 residues pruned to eliminate duplicates Z: 41 20.638 1.837 0.416 0.558 0.900 0.650 CB 1.318 57 residues pruned to eliminate duplicates Z: 20 16.399 1.856 0.801 0.686 0.789 0.579 CB 1.202 20 residues pruned to eliminate duplicates Z: 29 19.386 1.875 0.706 0.527 0.929 0.536 CB 1.201 29 residues pruned to eliminate duplicates Z: 25 22.294 1.872 0.880 0.584 0.958 0.583 CB 1.244 25 residues pruned to eliminate duplicates Z: 33 21.336 1.861 0.711 0.525 0.906 0.594 CB 1.274 51 residues pruned to eliminate duplicates Z: 19 8.982 1.831 0.593 0.234 0.778 0.500 CB 1.271 19 residues pruned to eliminate duplicates Z: 23 17.131 1.866 0.661 0.546 0.864 0.500 CB 1.304 23 residues pruned to eliminate duplicates Z: 37 19.651 1.870 0.513 0.588 0.889 0.611 CB 1.197 37 residues pruned to eliminate duplicates Z: 22 13.479 1.839 0.687 0.433 0.810 0.524 CB 1.256 22 residues pruned to eliminate duplicates Z: 40 26.057 1.861 0.596 0.641 0.923 0.615 CB 1.334 40 residues pruned to eliminate duplicates Z: 36 25.987 1.875 0.786 0.565 0.943 0.714 CB 1.306 36 residues pruned to eliminate duplicates Z: 27 20.316 1.894 0.553 0.574 0.962 0.692 CB 1.311 27 residues pruned to eliminate duplicates Z: 10 15.781 1.891 0.762 0.656 1.000 0.667 CB 1.366 Z: 15 25.871 1.908 0.866 0.849 1.000 0.714 CB 1.440 10 residues pruned to eliminate duplicates Z: 17 26.162 1.794 0.948 0.790 1.000 0.750 CA 1.450 17 residues pruned to eliminate duplicates Z: 17 21.654 1.940 0.777 0.731 1.000 0.875 CB 1.276 17 residues pruned to eliminate duplicates Z: 24 14.001 1.724 0.523 0.516 0.870 0.609 CB 1.259 24 residues pruned to eliminate duplicates Z: 17 19.258 1.934 0.528 0.707 0.938 0.812 CB 1.440 17 residues pruned to eliminate duplicates Z: 13 20.105 1.916 0.717 0.773 1.000 0.917 CB 1.387 12 residues pruned to eliminate duplicates Z: 17 21.413 1.766 0.729 0.847 0.938 0.812 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 23.919 1.951 0.875 0.750 0.938 0.812 CB 1.395 17 residues pruned to eliminate duplicates Z: 19 21.363 1.863 0.775 0.692 1.000 0.778 CB 1.278 19 residues pruned to eliminate duplicates Z: 19 19.110 1.842 0.810 0.669 0.944 0.444 CB 1.224 19 residues pruned to eliminate duplicates Z: 18 21.053 1.912 0.726 0.699 1.000 0.765 CB 1.290 18 residues pruned to eliminate duplicates Z: 20 20.118 1.890 0.717 0.627 0.947 0.684 CB 1.332 20 residues pruned to eliminate duplicates Z: 17 22.543 1.936 0.819 0.759 1.000 0.812 CB 1.271 17 residues pruned to eliminate duplicates Z: 40 33.340 1.966 0.735 0.666 0.923 0.821 CB 1.454 35 residues pruned to eliminate duplicates Z: 6 2.777 1.235 0.930 0.347 1.000 0.600 N 0.615 6 residues pruned to eliminate duplicates Z: 40 32.762 1.934 0.888 0.639 0.949 0.692 CB 1.330 38 residues pruned to eliminate duplicates Z: 17 27.854 2.036 0.915 0.766 0.938 0.750 CB 1.504 17 residues pruned to eliminate duplicates Z: 41 34.235 1.932 0.914 0.650 0.950 0.750 CB 1.340 41 residues pruned to eliminate duplicates Z: 15 31.335 2.053 0.824 0.854 1.000 0.929 CB 1.652 15 residues pruned to eliminate duplicates Z: 23 27.947 1.975 0.789 0.613 1.000 0.727 CB 1.515 23 residues pruned to eliminate duplicates Z: 25 23.800 1.937 0.813 0.558 0.917 0.625 N 1.425 25 residues pruned to eliminate duplicates Z: 31 23.240 1.881 0.769 0.592 0.800 0.600 CB 1.459 31 residues pruned to eliminate duplicates Z: 28 24.142 1.868 0.813 0.555 0.963 0.667 CB 1.351 28 residues pruned to eliminate duplicates Z: 24 29.219 1.975 0.797 0.631 0.957 0.565 CB 1.587 24 residues pruned to eliminate duplicates Z: 21 31.188 2.017 0.931 0.689 0.950 0.750 N 1.585 21 residues pruned to eliminate duplicates Z: 77 33.897 1.882 0.731 0.563 0.908 0.618 CB 1.236 81 residues pruned to eliminate duplicates Z: 13 29.166 2.114 0.929 0.919 0.917 0.750 CB 1.587 13 residues pruned to eliminate duplicates Z: 41 33.748 1.937 0.893 0.657 0.950 0.650 CB 1.325 41 residues pruned to eliminate duplicates Z: 43 22.203 1.847 0.667 0.514 0.857 0.524 CB 1.281 43 residues pruned to eliminate duplicates Z: 22 28.785 1.936 0.867 0.679 0.952 0.714 N 1.548 22 residues pruned to eliminate duplicates Z: 26 25.027 1.891 0.944 0.590 0.840 0.600 N 1.488 26 residues pruned to eliminate duplicates Z: 56 37.264 1.910 0.875 0.632 0.964 0.582 CB 1.286 56 residues pruned to eliminate duplicates Z: 13 3.485 1.735 0.135 0.221 0.667 0.167 CB 1.062 13 residues pruned to eliminate duplicates Z: 27 12.276 1.737 0.522 0.558 0.808 0.577 CB 1.065 27 residues pruned to eliminate duplicates Z: 16 9.536 1.783 0.331 0.646 0.867 0.667 CB 1.045 16 residues pruned to eliminate duplicates Z: 27 7.813 1.731 0.485 0.443 0.692 0.577 CB 0.913 27 residues pruned to eliminate duplicates Z: 18 11.045 1.821 0.431 0.640 0.882 0.647 CB 1.022 18 residues pruned to eliminate duplicates Z: 18 11.348 1.834 0.538 0.657 0.882 0.647 CB 0.955 18 residues pruned to eliminate duplicates Z: 22 11.779 1.779 0.598 0.632 0.857 0.571 CB 0.931 22 residues pruned to eliminate duplicates Z: 22 9.231 1.779 0.486 0.612 0.810 0.667 CB 0.846 22 residues pruned to eliminate duplicates Z: 23 11.477 1.784 0.416 0.559 0.909 0.500 CB 1.006 23 residues pruned to eliminate duplicates Z: 40 24.031 1.884 0.685 0.578 0.872 0.462 CB 1.290 40 residues pruned to eliminate duplicates Z: 17 12.001 1.840 0.557 0.688 0.875 0.500 CB 1.008 17 residues pruned to eliminate duplicates Z: 12 7.662 1.912 0.541 0.730 0.818 0.636 CB 0.779 12 residues pruned to eliminate duplicates Z: 28 14.389 1.781 0.520 0.661 0.852 0.593 CB 1.034 28 residues pruned to eliminate duplicates Z: 17 11.328 1.899 0.510 0.634 0.875 0.688 CB 0.995 17 residues pruned to eliminate duplicates Z: 51 16.783 1.799 0.411 0.483 0.820 0.520 CB 1.160 51 residues pruned to eliminate duplicates Z: 33 16.069 1.873 0.571 0.526 0.875 0.562 CB 1.075 33 residues pruned to eliminate duplicates Z: 19 12.080 1.845 0.572 0.651 0.889 0.778 CB 0.959 19 residues pruned to eliminate duplicates Z: 27 18.399 1.824 0.696 0.624 0.923 0.692 CB 1.125 27 residues pruned to eliminate duplicates Z: 34 18.876 1.906 0.613 0.516 0.879 0.636 CB 1.197 34 residues pruned to eliminate duplicates Z: 34 17.693 1.890 0.576 0.545 0.879 0.727 CB 1.126 34 residues pruned to eliminate duplicates Z: 38 20.523 1.878 0.619 0.542 0.946 0.676 CB 1.126 38 residues pruned to eliminate duplicates Z: 37 19.502 1.858 0.683 0.498 0.833 0.528 CB 1.250 40 residues pruned to eliminate duplicates Z: 21 17.672 1.726 0.713 0.774 0.950 0.800 CB 1.104 21 residues pruned to eliminate duplicates Z: 24 14.130 1.860 0.502 0.650 0.913 0.739 CB 1.005 24 residues pruned to eliminate duplicates Z: 38 17.218 1.859 0.577 0.506 0.892 0.649 CB 1.077 39 residues pruned to eliminate duplicates Z: 13 15.321 1.789 0.655 0.738 0.917 0.583 CB 1.317 13 residues pruned to eliminate duplicates Z: 40 21.804 1.831 0.670 0.509 1.000 0.538 CB 1.132 40 residues pruned to eliminate duplicates Z: 6 5.527 1.714 0.151 0.402 1.000 0.600 O 1.389 6 residues pruned to eliminate duplicates Z: 50 17.130 1.807 0.711 0.419 0.796 0.571 CB 1.082 50 residues pruned to eliminate duplicates Z: 38 19.697 1.867 0.597 0.490 0.946 0.595 CB 1.160 38 residues pruned to eliminate duplicates Z: 40 19.600 1.837 0.583 0.520 0.923 0.641 CB 1.145 40 residues pruned to eliminate duplicates Z: 12 10.043 1.941 0.582 0.170 0.909 0.727 CB 1.619 12 residues pruned to eliminate duplicates Z: 40 14.509 1.804 0.605 0.461 0.821 0.641 CB 1.018 40 residues pruned to eliminate duplicates Z: 80 32.001 1.887 0.714 0.538 0.886 0.608 CB 1.210 80 residues pruned to eliminate duplicates Z: 20 10.894 1.766 0.604 0.183 0.947 0.421 N 1.364 14 residues pruned to eliminate duplicates Z: 9 7.848 1.426 0.832 0.626 1.000 0.625 CB 0.943 6 residues pruned to eliminate duplicates Z: 9 4.648 1.361 0.909 0.549 0.875 0.625 CB 0.689 9 residues pruned to eliminate duplicates 6 1.716 1.589 0.050 0.824 1.000 1.000 CB 0.347 ? Z: 6 2.781 1.644 0.125 0.628 1.000 0.400 CB 0.597 6 residues pruned to eliminate duplicates Z: 10 2.736 1.421 0.372 0.286 0.778 0.556 CB 0.765 7 residues pruned to eliminate duplicates Z: 7 5.434 1.720 0.485 0.403 0.833 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 6.824 1.814 0.852 0.714 1.000 0.600 CB 0.748 7 residues pruned to eliminate duplicates Z: 8 6.590 1.647 -0.082 0.890 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 27 11.183 1.631 0.301 0.433 0.962 0.538 CB 1.152 30 residues pruned to eliminate duplicates Z: 7 6.262 1.654 0.358 0.755 0.833 0.667 CB 1.088 7 residues pruned to eliminate duplicates Z: 8 6.355 1.647 0.374 0.650 0.857 0.571 N 1.077 8 residues pruned to eliminate duplicates Z: 7 8.949 1.806 0.538 0.694 0.833 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 8 6.727 1.546 0.637 0.641 1.000 0.714 CB 0.881 8 residues pruned to eliminate duplicates Z: 12 7.001 1.529 0.492 0.529 0.818 0.455 CB 1.099 12 residues pruned to eliminate duplicates Z: 31 11.920 1.581 0.454 0.561 0.900 0.567 CB 0.991 31 residues pruned to eliminate duplicates Z: 14 4.984 1.543 0.278 0.465 0.846 0.385 CB 0.859 14 residues pruned to eliminate duplicates 7 1.556 1.343 -0.012 0.296 0.667 0.167 CA 0.903 ? Z: 10 6.726 1.504 0.569 0.473 1.000 0.667 CB 0.976 10 residues pruned to eliminate duplicates Z: 15 6.720 1.606 0.372 0.464 0.929 0.357 CB 0.911 15 residues pruned to eliminate duplicates Z: 24 7.922 1.581 0.470 0.411 0.870 0.478 CB 0.898 24 residues pruned to eliminate duplicates Z: 10 6.337 1.784 0.410 0.344 0.778 0.222 CB 1.279 8 residues pruned to eliminate duplicates Z: 18 14.591 1.774 0.585 0.790 0.941 0.824 CB 1.036 18 residues pruned to eliminate duplicates Z: 16 13.625 1.878 0.788 0.619 0.867 0.533 CB 1.080 23 residues pruned to eliminate duplicates Z: 11 11.068 1.832 0.772 0.833 0.900 0.600 CB 0.899 11 residues pruned to eliminate duplicates Z: 18 13.811 1.784 0.686 0.529 0.941 0.412 CB 1.150 18 residues pruned to eliminate duplicates Z: 20 17.598 1.863 0.870 0.675 0.895 0.526 CB 1.103 20 residues pruned to eliminate duplicates Z: 17 12.900 1.833 0.766 0.600 0.875 0.500 CB 1.036 17 residues pruned to eliminate duplicates Z: 19 17.857 1.871 0.805 0.679 0.889 0.444 CB 1.189 20 residues pruned to eliminate duplicates Z: 15 22.480 1.911 1.085 0.891 1.000 0.643 CB 1.084 15 residues pruned to eliminate duplicates Z: 21 16.358 1.859 0.882 0.663 0.900 0.500 CB 0.999 21 residues pruned to eliminate duplicates Z: 19 13.423 1.860 0.870 0.644 0.833 0.556 CB 0.955 19 residues pruned to eliminate duplicates Z: 19 20.341 1.885 1.031 0.680 1.000 0.556 CB 1.061 19 residues pruned to eliminate duplicates Z: 21 16.392 1.818 0.909 0.634 0.950 0.650 CB 0.980 21 residues pruned to eliminate duplicates Z: 20 18.486 1.848 0.960 0.703 0.947 0.632 CB 1.027 20 residues pruned to eliminate duplicates Z: 20 19.346 1.836 0.807 0.814 0.947 0.789 CB 1.075 20 residues pruned to eliminate duplicates Z: 17 13.342 1.733 0.681 0.648 0.812 0.688 CB 1.228 17 residues pruned to eliminate duplicates Z: 22 15.291 1.782 0.781 0.711 0.810 0.476 CB 1.072 22 residues pruned to eliminate duplicates Z: 22 17.021 1.814 0.789 0.779 0.857 0.381 CB 1.044 22 residues pruned to eliminate duplicates Z: 16 12.150 1.707 0.481 0.635 0.867 0.533 CB 1.262 13 residues pruned to eliminate duplicates Z: 14 10.685 1.744 0.189 0.873 1.000 0.769 CB 1.040 14 residues pruned to eliminate duplicates Z: 15 9.015 1.675 0.506 0.574 0.786 0.500 CB 1.132 15 residues pruned to eliminate duplicates Z: 17 17.738 1.691 0.613 0.880 0.938 0.875 CB 1.256 17 residues pruned to eliminate duplicates Z: 11 6.196 1.690 0.418 0.735 0.800 0.300 CB 0.827 11 residues pruned to eliminate duplicates Z: 11 10.901 1.792 0.627 0.793 0.900 0.200 CB 1.016 11 residues pruned to eliminate duplicates Z: 14 15.747 1.813 0.745 0.891 0.923 0.769 CB 1.075 14 residues pruned to eliminate duplicates Z: 13 17.933 1.836 0.909 0.907 1.000 0.583 CB 1.050 13 residues pruned to eliminate duplicates Z: 16 15.166 1.774 0.650 0.776 0.933 0.600 CB 1.123 16 residues pruned to eliminate duplicates Z: 14 15.594 1.816 0.942 0.820 0.846 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 15 14.121 1.775 0.842 0.774 0.857 0.643 CB 1.057 15 residues pruned to eliminate duplicates Z: 17 14.031 1.599 0.779 0.850 1.000 0.500 CB 0.913 17 residues pruned to eliminate duplicates Z: 13 7.257 1.580 0.618 0.492 0.833 0.583 CB 0.991 13 residues pruned to eliminate duplicates Z: 11 9.624 1.627 0.717 0.770 0.800 0.500 N 1.072 11 residues pruned to eliminate duplicates Z: 8 8.377 1.750 0.423 0.469 1.000 0.571 CB 1.312 17 residues pruned to eliminate duplicates Z: 7 6.604 1.622 0.466 0.500 0.833 0.667 O 1.360 7 residues pruned to eliminate duplicates Z: 8 4.461 1.109 0.899 0.655 0.857 0.429 N 0.809 8 residues pruned to eliminate duplicates Z: 16 11.345 1.644 0.516 0.529 0.800 0.400 CB 1.427 16 residues pruned to eliminate duplicates Z: 14 9.759 1.647 0.690 0.477 0.846 0.385 N 1.176 12 residues pruned to eliminate duplicates Z: 13 16.324 1.739 0.782 0.706 0.917 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 8 13.584 1.865 0.830 0.710 0.857 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 11 7.527 1.747 0.641 0.751 0.500 0.200 CB 1.328 11 residues pruned to eliminate duplicates Z: 8 12.751 1.847 0.676 0.750 0.857 0.286 CB 1.453 8 residues pruned to eliminate duplicates Z: 7 5.879 1.790 0.818 0.610 0.500 0.333 N 1.329 7 residues pruned to eliminate duplicates Z: 26 16.554 1.763 0.643 0.555 0.880 0.480 CB 1.231 26 residues pruned to eliminate duplicates Z: 29 12.062 1.701 0.409 0.466 0.821 0.464 CB 1.198 29 residues pruned to eliminate duplicates Z: 23 14.989 1.849 0.320 0.556 0.955 0.636 CB 1.299 23 residues pruned to eliminate duplicates Z: 24 15.580 1.810 0.373 0.527 0.957 0.609 CB 1.330 24 residues pruned to eliminate duplicates Z: 23 12.829 1.807 0.303 0.476 0.864 0.591 CB 1.378 23 residues pruned to eliminate duplicates Z: 24 15.614 1.832 0.473 0.526 0.957 0.565 CB 1.229 24 residues pruned to eliminate duplicates Z: 26 10.347 1.725 0.451 0.524 0.800 0.320 CB 1.009 26 residues pruned to eliminate duplicates Z: 20 16.762 1.782 0.417 0.624 1.000 0.579 CB 1.355 23 residues pruned to eliminate duplicates Z: 6 5.633 1.571 0.292 0.472 1.000 1.000 CA 1.277 Z: 10 8.366 1.545 0.300 0.706 1.000 0.889 CB 1.152 10 residues pruned to eliminate duplicates Z: 21 15.355 1.854 0.449 0.535 0.900 0.700 CB 1.372 21 residues pruned to eliminate duplicates Z: 16 10.922 1.781 0.381 0.428 1.000 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 8 6.626 1.877 0.189 0.398 1.000 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 28 17.720 1.786 0.425 0.611 0.926 0.741 CB 1.303 36 residues pruned to eliminate duplicates Z: 11 6.948 1.637 0.450 0.869 0.800 0.700 CB 0.845 11 residues pruned to eliminate duplicates Z: 27 17.482 1.810 0.487 0.590 0.923 0.769 CB 1.265 27 residues pruned to eliminate duplicates Z: 30 18.305 1.764 0.561 0.567 0.966 0.552 CB 1.198 30 residues pruned to eliminate duplicates Z: 10 8.252 1.664 0.383 0.844 1.000 0.778 CB 0.889 12 residues pruned to eliminate duplicates Z: 9 8.518 1.579 0.687 0.844 1.000 0.625 CB 0.842 9 residues pruned to eliminate duplicates Z: 8 3.448 1.332 0.131 0.502 1.000 0.286 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 14.840 1.758 0.930 0.888 0.875 0.625 CB 1.273 9 residues pruned to eliminate duplicates Z: 12 9.526 1.680 0.739 0.574 0.909 0.636 CB 1.007 12 residues pruned to eliminate duplicates Z: 15 13.984 1.795 0.533 0.560 0.857 0.286 CB 1.495 15 residues pruned to eliminate duplicates Z: 14 14.467 1.773 0.668 0.519 0.923 0.385 CB 1.443 14 residues pruned to eliminate duplicates Z: 11 11.471 1.731 1.031 0.729 0.700 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 10.049 1.729 0.721 0.888 0.750 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 30 15.893 1.778 0.536 0.504 0.897 0.379 CB 1.201 30 residues pruned to eliminate duplicates Z: 26 14.128 1.764 0.568 0.480 0.840 0.520 CB 1.240 26 residues pruned to eliminate duplicates Z: 20 15.316 1.878 0.411 0.585 0.895 0.684 CB 1.365 20 residues pruned to eliminate duplicates Z: 24 13.785 1.825 0.240 0.519 0.913 0.609 CB 1.365 24 residues pruned to eliminate duplicates Z: 24 13.222 1.772 0.433 0.437 0.913 0.478 CB 1.269 24 residues pruned to eliminate duplicates Z: 19 15.949 1.836 0.563 0.487 0.944 0.500 N 1.406 19 residues pruned to eliminate duplicates Z: 17 14.298 1.903 0.319 0.568 1.000 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 24 14.748 1.754 0.621 0.476 0.826 0.522 N 1.341 24 residues pruned to eliminate duplicates Z: 23 12.149 1.760 0.289 0.502 0.864 0.591 CB 1.319 23 residues pruned to eliminate duplicates Z: 24 12.906 1.811 0.315 0.553 0.783 0.609 CB 1.371 24 residues pruned to eliminate duplicates Z: 25 15.170 1.794 0.379 0.502 0.917 0.583 CB 1.363 25 residues pruned to eliminate duplicates Z: 21 17.387 1.868 0.452 0.574 0.950 0.600 CB 1.405 21 residues pruned to eliminate duplicates Z: 17 11.850 1.892 0.470 0.459 0.875 0.688 CB 1.269 17 residues pruned to eliminate duplicates Z: 22 16.114 1.820 0.398 0.563 0.952 0.762 CB 1.364 22 residues pruned to eliminate duplicates Z: 22 19.856 1.874 0.555 0.596 0.952 0.667 CB 1.424 22 residues pruned to eliminate duplicates Z: 22 16.790 1.841 0.455 0.599 0.905 0.714 CB 1.375 22 residues pruned to eliminate duplicates Z: 27 22.312 1.868 0.567 0.637 0.923 0.692 CB 1.425 27 residues pruned to eliminate duplicates Z: 22 17.347 1.874 0.375 0.565 1.000 0.619 CB 1.379 22 residues pruned to eliminate duplicates Z: 23 16.067 1.835 0.354 0.560 0.955 0.545 CB 1.363 23 residues pruned to eliminate duplicates Z: 33 23.893 1.809 0.592 0.639 0.906 0.750 CB 1.420 33 residues pruned to eliminate duplicates Z: 22 16.107 1.810 0.365 0.641 0.952 0.762 CB 1.309 22 residues pruned to eliminate duplicates Z: 26 17.158 1.757 0.410 0.603 0.920 0.720 CB 1.364 26 residues pruned to eliminate duplicates Z: 23 12.389 1.650 0.556 0.584 0.955 0.636 CB 0.994 29 residues pruned to eliminate duplicates Z: 12 14.863 1.552 0.629 0.872 1.000 0.909 N 1.292 12 residues pruned to eliminate duplicates Z: 10 11.267 1.665 0.714 0.783 0.889 0.667 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 10.659 1.651 0.758 0.733 0.889 0.444 CB 1.117 10 residues pruned to eliminate duplicates Z: 12 12.940 1.647 0.720 0.756 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 12 14.252 1.641 0.528 0.895 0.909 0.727 N 1.351 12 residues pruned to eliminate duplicates Z: 11 14.994 1.655 0.807 0.854 0.900 0.600 N 1.301 11 residues pruned to eliminate duplicates Z: 13 14.278 1.637 0.713 0.762 0.917 0.417 CB 1.272 13 residues pruned to eliminate duplicates 9 1.911 1.280 0.790 0.372 0.500 0.375 N 0.676 ? Z: 16 5.472 1.513 0.573 0.419 0.600 0.400 O 1.076 6 residues pruned to eliminate duplicates Z: 13 10.037 1.550 0.813 0.609 0.833 0.750 N 1.116 13 residues pruned to eliminate duplicates Z: 9 3.600 1.457 0.427 0.324 0.750 0.500 O 0.991 9 residues pruned to eliminate duplicates Z: 10 3.967 1.455 0.526 0.309 0.667 0.444 O 1.103 10 residues pruned to eliminate duplicates Z: 9 8.415 1.647 0.488 0.616 0.875 0.500 O 1.243 14 residues pruned to eliminate duplicates Z: 14 7.495 1.528 0.450 0.750 1.000 0.846 CB 0.750 14 residues pruned to eliminate duplicates Z: 9 5.070 1.578 0.642 0.522 0.625 0.375 O 1.083 9 residues pruned to eliminate duplicates Z: 15 4.742 1.578 0.254 0.435 0.643 0.357 O 1.065 15 residues pruned to eliminate duplicates Z: 7 4.404 1.604 0.562 0.474 0.667 0.167 CB 1.105 7 residues pruned to eliminate duplicates Z: 15 4.630 1.595 0.149 0.550 0.714 0.500 CB 0.901 15 residues pruned to eliminate duplicates Z: 17 7.153 1.580 0.401 0.514 0.812 0.375 CB 0.982 17 residues pruned to eliminate duplicates Z: 12 6.447 1.526 0.532 0.558 0.909 0.364 CB 0.864 12 residues pruned to eliminate duplicates Z: 14 8.509 1.568 0.326 0.733 0.846 0.462 CB 1.088 14 residues pruned to eliminate duplicates Z: 14 5.239 1.608 0.219 0.626 0.769 0.538 CB 0.856 14 residues pruned to eliminate duplicates Z: 9 6.257 1.560 0.222 0.850 0.875 0.250 CB 0.982 9 residues pruned to eliminate duplicates Z: 11 6.342 1.632 0.079 0.672 1.000 0.600 CB 0.972 11 residues pruned to eliminate duplicates Z: 11 7.224 1.622 0.539 0.624 0.800 0.500 CB 1.017 11 residues pruned to eliminate duplicates Z: 10 9.234 1.627 0.450 0.597 1.000 0.333 N 1.190 10 residues pruned to eliminate duplicates Z: 13 8.196 1.662 0.448 0.525 0.833 0.667 CB 1.150 13 residues pruned to eliminate duplicates Z: 10 7.260 1.571 0.653 0.558 0.889 0.667 N 0.991 10 residues pruned to eliminate duplicates Z: 15 10.250 1.627 0.566 0.473 0.857 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 22 6.352 1.594 0.327 0.328 0.762 0.476 CB 1.039 22 residues pruned to eliminate duplicates Z: 23 10.107 1.579 0.584 0.455 0.909 0.591 CB 0.993 22 residues pruned to eliminate duplicates Z: 10 8.618 1.705 0.435 0.668 0.889 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 13 8.109 1.697 0.436 0.553 0.833 0.667 CB 1.095 13 residues pruned to eliminate duplicates Z: 14 7.819 1.649 0.336 0.532 0.923 0.846 CB 1.033 14 residues pruned to eliminate duplicates Z: 23 7.857 1.658 0.420 0.397 0.727 0.455 CB 1.090 23 residues pruned to eliminate duplicates Z: 8 6.159 1.704 0.546 0.244 1.000 0.286 CB 1.187 8 residues pruned to eliminate duplicates 7 1.475 1.352 -0.021 0.083 0.667 0.333 N 1.170 ? Z: 6 2.774 1.680 0.256 0.100 0.800 0.600 CB 1.225 Z: 15 9.312 1.650 0.308 0.779 0.857 0.643 CB 1.052 15 residues pruned to eliminate duplicates Z: 16 9.889 1.696 0.160 0.673 1.000 0.733 CB 1.107 16 residues pruned to eliminate duplicates Z: 14 9.408 1.659 0.443 0.691 0.846 0.462 CB 1.082 14 residues pruned to eliminate duplicates Z: 16 4.118 1.496 0.638 0.131 0.667 0.267 CB 1.031 16 residues pruned to eliminate duplicates Z: 15 9.781 1.702 0.412 0.669 1.000 0.643 CB 0.931 15 residues pruned to eliminate duplicates Z: 17 10.009 1.722 0.199 0.657 1.000 0.562 CB 1.047 17 residues pruned to eliminate duplicates Z: 11 6.597 1.720 0.395 0.483 0.900 0.200 CB 0.983 11 residues pruned to eliminate duplicates Z: 15 9.112 1.707 0.287 0.674 0.929 0.643 CB 1.018 15 residues pruned to eliminate duplicates Z: 15 9.579 1.732 0.192 0.675 1.000 0.714 CB 1.055 15 residues pruned to eliminate duplicates Z: 17 10.300 1.732 0.377 0.520 0.875 0.625 CB 1.210 17 residues pruned to eliminate duplicates Z: 21 12.608 1.703 0.403 0.593 1.000 0.450 CB 1.080 21 residues pruned to eliminate duplicates Z: 18 8.761 1.607 0.274 0.763 0.824 0.647 CB 0.998 18 residues pruned to eliminate duplicates Z: 25 12.792 1.677 0.487 0.598 0.875 0.500 CB 1.089 24 residues pruned to eliminate duplicates Z: 16 11.493 1.713 0.432 0.760 0.867 0.400 CB 1.108 16 residues pruned to eliminate duplicates Z: 22 11.134 1.692 0.350 0.604 0.905 0.571 CB 1.065 22 residues pruned to eliminate duplicates Z: 9 3.938 1.629 0.388 0.186 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 23 9.706 1.624 0.630 0.512 0.818 0.409 CB 0.944 24 residues pruned to eliminate duplicates Z: 6 4.152 1.452 0.345 0.426 1.000 0.600 CA 1.027 6 residues pruned to eliminate duplicates Z: 9 10.142 1.870 0.636 0.557 1.000 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 8 6.114 1.455 0.241 0.461 1.000 0.714 C 1.332 8 residues pruned to eliminate duplicates Z: 12 13.096 1.882 0.496 0.483 1.000 0.636 CB 1.426 18 residues pruned to eliminate duplicates Z: 6 10.969 1.695 1.065 0.664 1.000 0.400 CA 1.203 Z: 7 8.973 1.575 0.995 0.594 1.000 0.667 CA 1.066 7 residues pruned to eliminate duplicates Z: 26 14.803 1.870 0.600 0.365 0.880 0.480 CB 1.300 34 residues pruned to eliminate duplicates Z: 6 7.814 1.734 0.766 0.632 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 11 12.163 1.882 0.513 0.513 1.000 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 16 10.894 1.818 0.601 0.403 0.800 0.467 CB 1.337 16 residues pruned to eliminate duplicates Z: 12 12.115 1.865 0.434 0.486 1.000 0.636 CB 1.385 12 residues pruned to eliminate duplicates Z: 28 12.223 1.851 0.405 0.366 0.852 0.593 CB 1.225 28 residues pruned to eliminate duplicates Z: 20 12.056 1.926 0.516 0.367 0.842 0.526 CB 1.297 20 residues pruned to eliminate duplicates Z: 21 13.324 1.904 0.664 0.347 0.850 0.550 CB 1.306 21 residues pruned to eliminate duplicates Z: 30 12.723 1.805 0.543 0.369 0.828 0.552 CB 1.179 30 residues pruned to eliminate duplicates Z: 11 4.650 1.807 0.657 0.215 0.600 0.400 CB 1.145 11 residues pruned to eliminate duplicates Z: 22 13.253 1.860 0.452 0.360 0.952 0.571 CB 1.307 22 residues pruned to eliminate duplicates Z: 21 9.716 1.902 0.362 0.391 0.850 0.500 CB 1.107 21 residues pruned to eliminate duplicates Z: 28 13.379 1.885 0.358 0.354 0.852 0.481 CB 1.382 28 residues pruned to eliminate duplicates Z: 19 9.833 1.749 0.517 0.412 0.778 0.611 CB 1.231 19 residues pruned to eliminate duplicates Z: 8 2.070 1.414 0.890 0.194 0.714 0.000 CB 0.590 442 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 19 E: 8 F: 15 G: 53 H: 85 I: 12 J: 20 K: 21 L: 10 M: 28 N: 50 O: 69 P: 25 Q: 7 CC for partial structure against native data = 35.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.417, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.482, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1974 peaks > 0.5 sigma used to seed fragment search Space for about 805 unique residues taking solvent into account 485 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.313 2.109 0.556 0.914 1.000 0.833 CB 1.512 B: 11 16.641 1.761 0.657 0.877 1.000 0.600 O 1.309 C: 12 13.998 1.647 0.847 0.865 0.909 0.636 CB 1.118 D: 14 29.974 1.952 1.156 0.853 0.923 0.692 N 1.582 13 residues pruned to eliminate duplicates E: 12 10.061 1.791 0.454 0.374 0.909 0.727 CB 1.466 F: 16 29.188 1.856 0.867 0.911 1.000 0.800 N 1.542 14 residues pruned to eliminate duplicates G: 13 29.136 2.055 1.075 0.924 0.917 0.667 CB 1.512 14 residues pruned to eliminate duplicates H: 24 15.242 1.749 0.360 0.637 0.913 0.696 CB 1.288 I: 23 19.187 1.822 0.599 0.650 0.864 0.682 CB 1.414 23 residues pruned to eliminate duplicates J: 16 16.768 1.826 0.911 0.803 0.867 0.400 CB 1.099 K: 17 18.343 1.793 0.473 0.817 1.000 0.812 CB 1.318 L: 16 16.156 1.793 0.767 0.813 0.867 0.667 CB 1.157 17 residues pruned to eliminate duplicates M: 16 22.420 1.865 0.653 0.792 1.000 0.733 CB 1.453 15 residues pruned to eliminate duplicates N: 8 7.479 1.713 0.831 0.721 0.714 0.714 N 1.033 8 residues pruned to eliminate duplicates O: 10 13.937 1.668 0.671 0.824 1.000 0.556 CA 1.260 10 residues pruned to eliminate duplicates P: 14 15.972 1.848 0.700 0.803 0.769 0.692 CB 1.406 14 residues pruned to eliminate duplicates Q: 12 23.302 1.882 0.890 0.882 1.000 0.909 CB 1.429 12 residues pruned to eliminate duplicates R: 11 12.503 1.626 0.740 0.732 0.900 0.500 N 1.261 11 residues pruned to eliminate duplicates S: 15 22.434 1.988 0.461 0.843 0.929 0.857 CB 1.655 15 residues pruned to eliminate duplicates T: 12 15.757 1.774 0.483 0.908 0.909 0.727 N 1.410 13 residues pruned to eliminate duplicates U: 10 15.336 1.843 0.345 0.909 1.000 0.889 N 1.464 10 residues pruned to eliminate duplicates V: 10 13.256 1.719 0.650 0.752 0.889 0.444 CB 1.400 10 residues pruned to eliminate duplicates W: 22 15.447 1.791 0.421 0.528 0.905 0.714 CB 1.425 27 residues pruned to eliminate duplicates X: 10 8.461 1.807 0.510 0.791 0.889 0.667 CB 0.901 Y: 9 7.336 1.534 0.570 0.855 1.000 0.750 CB 0.795 Z: 25 17.901 1.857 0.702 0.587 0.917 0.542 CB 1.160 17 residues pruned to eliminate duplicates Z: 11 12.189 1.555 0.804 0.822 0.900 0.600 CB 1.155 10 residues pruned to eliminate duplicates Z: 29 15.479 1.764 0.404 0.557 0.964 0.607 CB 1.158 12 residues pruned to eliminate duplicates Z: 10 8.686 1.825 0.345 0.915 1.000 0.889 CB 0.834 10 residues pruned to eliminate duplicates Z: 16 9.876 1.742 0.493 0.558 0.933 0.600 CB 0.993 16 residues pruned to eliminate duplicates Z: 12 14.290 1.904 0.566 0.900 1.000 0.818 CB 1.033 Z: 8 6.998 1.864 0.227 0.569 0.857 0.857 CB 1.262 Z: 6 3.704 1.699 0.648 0.474 0.600 0.600 CB 1.012 Z: 11 14.424 1.732 0.420 0.872 1.000 0.500 N 1.352 11 residues pruned to eliminate duplicates Z: 15 12.794 1.790 0.524 0.839 0.929 0.643 CB 1.008 15 residues pruned to eliminate duplicates Z: 13 10.943 1.450 0.360 0.887 1.000 0.833 N 1.155 Z: 6 4.072 1.518 0.448 0.688 1.000 0.400 N 0.697 Z: 13 4.390 1.508 0.637 0.295 0.667 0.333 N 0.969 Z: 10 13.088 1.698 0.785 0.851 0.778 0.667 CA 1.370 11 residues pruned to eliminate duplicates Z: 14 7.683 1.550 0.511 0.350 0.846 0.385 CB 1.265 Z: 27 9.138 1.716 0.422 0.304 0.923 0.462 CB 0.990 Z: 13 6.285 1.674 0.326 0.409 0.833 0.333 CB 1.078 11 residues pruned to eliminate duplicates Z: 11 11.116 1.499 0.599 0.822 1.000 0.700 CB 1.110 Z: 6 2.557 1.617 0.490 0.665 0.800 0.800 CB 0.509 Z: 16 19.984 1.794 1.058 0.844 0.933 0.533 CB 1.114 15 residues pruned to eliminate duplicates Z: 9 14.156 1.760 0.452 0.878 1.000 0.625 O 1.422 9 residues pruned to eliminate duplicates Z: 9 9.371 1.791 0.181 0.876 1.000 1.000 CB 1.138 9 residues pruned to eliminate duplicates Z: 7 3.006 1.402 0.307 0.599 1.000 0.667 CB 0.610 Z: 10 10.456 1.602 0.523 0.882 1.000 0.889 CB 1.034 Z: 11 13.608 1.622 0.695 0.794 1.000 0.600 N 1.209 12 residues pruned to eliminate duplicates Z: 8 13.353 1.769 0.781 0.859 1.000 0.857 CB 1.179 Z: 6 7.100 1.698 0.507 0.636 0.800 0.800 CB 1.365 Z: 20 20.705 1.752 0.667 0.806 0.947 0.737 CB 1.315 17 residues pruned to eliminate duplicates Z: 15 22.873 1.944 1.116 0.778 0.857 0.643 CB 1.357 15 residues pruned to eliminate duplicates Z: 13 19.114 1.825 0.645 0.910 1.000 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 18 11.485 1.790 0.517 0.462 0.941 0.529 CB 1.133 19 residues pruned to eliminate duplicates Z: 10 10.809 1.631 0.700 0.839 0.889 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 17 10.061 1.775 0.770 0.870 0.812 0.312 CB 0.719 13 residues pruned to eliminate duplicates Z: 7 5.359 1.567 0.211 0.721 0.833 0.833 CB 1.134 7 residues pruned to eliminate duplicates Z: 17 8.648 1.624 0.565 0.408 0.750 0.500 CB 1.250 17 residues pruned to eliminate duplicates Z: 7 7.068 1.658 0.475 0.369 1.000 0.667 CA 1.358 Z: 9 13.209 1.598 0.632 0.812 1.000 0.875 CB 1.366 6 residues pruned to eliminate duplicates Z: 11 6.567 1.540 0.193 0.819 0.900 0.500 CB 0.953 11 residues pruned to eliminate duplicates Z: 7 5.852 1.541 0.139 0.697 0.833 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 6.257 1.834 0.237 0.900 1.000 1.000 CB 0.745 Z: 11 4.323 1.668 0.177 0.401 0.800 0.400 CB 0.966 Z: 6 7.227 1.665 0.853 0.455 0.800 0.600 O 1.371 Z: 7 5.693 1.423 0.803 0.379 0.833 0.833 CB 1.238 Z: 9 10.081 1.734 0.895 0.711 1.000 0.750 CB 0.895 9 residues pruned to eliminate duplicates Z: 9 2.828 1.527 0.804 0.737 0.750 0.750 CB 0.391 Z: 35 14.594 1.751 0.544 0.483 0.765 0.559 CB 1.232 34 residues pruned to eliminate duplicates Z: 7 4.398 1.477 0.562 0.512 0.667 0.500 CB 1.154 Z: 10 10.401 1.620 0.877 0.788 0.667 0.556 N 1.327 10 residues pruned to eliminate duplicates Z: 12 14.098 1.748 0.319 0.885 1.000 0.818 O 1.331 12 residues pruned to eliminate duplicates Z: 6 5.748 1.793 1.063 0.881 1.000 1.000 CB 0.503 7 residues pruned to eliminate duplicates Z: 6 5.003 1.492 0.456 0.626 1.000 0.400 CB 0.914 Z: 9 4.825 1.739 0.116 0.406 0.750 0.625 CB 1.294 4 residues pruned to eliminate duplicates Z: 8 6.474 1.472 0.432 0.430 1.000 0.429 N 1.249 Z: 6 3.019 1.479 0.480 0.326 0.600 0.400 CB 1.245 Z: 6 9.646 1.838 0.530 0.863 1.000 0.800 CB 1.125 5 residues pruned to eliminate duplicates Z: 8 4.692 1.415 0.443 0.423 0.857 0.571 CB 1.097 Z: 13 4.903 1.602 0.323 0.801 1.000 0.667 CB 0.513 Z: 11 8.326 1.816 0.413 0.348 0.800 0.500 CB 1.513 12 residues pruned to eliminate duplicates Z: 10 4.890 1.651 0.177 0.350 0.778 0.667 CB 1.268 8 residues pruned to eliminate duplicates Z: 12 12.879 1.691 0.451 0.888 0.909 0.727 CB 1.254 11 residues pruned to eliminate duplicates Z: 14 23.450 1.829 1.003 0.882 1.000 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 8 4.302 1.539 0.267 0.369 1.000 0.429 CB 0.959 7 residues pruned to eliminate duplicates Z: 7 3.488 1.328 0.984 0.632 0.833 0.500 N 0.573 Z: 7 2.083 1.642 0.088 0.265 0.667 0.333 CB 0.933 7 residues pruned to eliminate duplicates Z: 10 9.210 1.666 0.812 0.774 0.778 0.667 CB 1.027 10 residues pruned to eliminate duplicates Z: 6 2.405 1.708 0.298 0.294 0.600 0.600 CA 1.018 Z: 11 16.046 1.713 0.624 0.796 1.000 0.600 O 1.407 11 residues pruned to eliminate duplicates Z: 16 7.872 1.749 0.409 0.398 0.933 0.600 CB 0.984 Z: 10 9.129 1.611 0.341 0.817 1.000 0.556 O 1.070 Z: 16 21.025 1.824 0.812 0.819 0.933 0.533 CB 1.334 16 residues pruned to eliminate duplicates Z: 17 7.175 1.686 0.601 0.444 0.812 0.562 CB 0.867 16 residues pruned to eliminate duplicates Z: 8 4.474 1.598 0.258 0.434 0.857 0.571 CB 1.050 Z: 6 5.135 1.315 0.479 0.852 1.000 0.800 CB 0.873 Z: 12 10.400 1.609 0.445 0.889 1.000 0.818 CB 0.972 13 residues pruned to eliminate duplicates Z: 9 2.509 1.378 0.712 0.295 0.625 0.500 CB 0.757 Z: 19 16.707 1.711 0.570 0.825 0.944 0.722 CB 1.172 19 residues pruned to eliminate duplicates Z: 8 3.321 1.372 0.738 0.370 0.714 0.571 N 0.847 Z: 18 20.517 1.866 0.994 0.739 1.000 0.588 CB 1.079 18 residues pruned to eliminate duplicates Z: 7 8.898 1.467 0.572 0.851 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 14.856 1.741 0.452 0.873 1.000 0.700 CB 1.353 11 residues pruned to eliminate duplicates Z: 6 2.782 1.545 0.329 0.432 0.800 0.400 CB 0.813 Z: 6 5.358 1.729 0.506 0.514 0.800 0.400 CB 1.134 Z: 6 2.417 1.283 0.681 0.296 0.600 0.400 CB 1.049 Z: 6 4.508 1.763 0.362 0.459 0.800 0.600 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 2.093 1.295 0.295 0.545 0.800 0.600 CB 0.667 Z: 7 2.523 1.563 0.382 0.484 0.500 0.500 CB 0.969 Z: 18 22.907 1.661 1.078 0.858 1.000 0.647 CB 1.185 17 residues pruned to eliminate duplicates Z: 11 6.101 1.512 0.332 0.750 0.800 0.700 CB 0.958 11 residues pruned to eliminate duplicates Z: 6 3.499 1.651 0.421 0.505 0.800 0.600 CB 0.830 Z: 9 7.458 1.522 0.393 0.900 1.000 0.875 CB 0.889 Z: 8 9.446 1.503 0.992 0.701 0.857 0.571 CB 1.158 6 residues pruned to eliminate duplicates Z: 12 11.416 1.572 0.725 0.900 1.000 0.727 CB 0.907 9 residues pruned to eliminate duplicates Z: 12 6.672 1.548 0.435 0.905 0.909 0.727 CB 0.709 11 residues pruned to eliminate duplicates Z: 6 2.776 1.656 0.049 0.155 1.000 0.200 N 1.091 Z: 9 4.504 1.724 0.022 0.875 1.000 0.875 CB 0.657 9 residues pruned to eliminate duplicates Z: 6 4.912 1.673 0.104 0.813 1.000 0.800 CB 0.906 8 residues pruned to eliminate duplicates Z: 17 11.779 1.685 0.815 0.786 0.812 0.562 CB 0.921 17 residues pruned to eliminate duplicates Z: 8 4.630 1.592 0.674 0.287 0.714 0.429 CB 1.168 Z: 13 17.498 1.820 0.637 0.854 1.000 0.833 CB 1.252 13 residues pruned to eliminate duplicates Z: 8 2.933 1.602 0.172 0.338 0.714 0.286 CB 0.986 Z: 7 4.683 1.598 0.475 0.461 0.667 0.667 CB 1.266 5 residues pruned to eliminate duplicates Z: 8 2.510 1.496 0.484 0.263 0.571 0.429 CB 0.979 Z: 9 3.578 1.365 0.500 0.484 0.625 0.375 CB 1.005 Z: 15 14.435 1.720 0.818 0.856 0.857 0.643 CB 1.062 22 residues pruned to eliminate duplicates Z: 13 16.959 1.691 0.942 0.897 0.917 0.833 CB 1.164 12 residues pruned to eliminate duplicates Z: 9 3.469 1.461 0.363 0.380 0.875 0.375 CB 0.800 Z: 6 2.705 1.191 0.502 0.487 0.800 0.600 O 0.857 Z: 14 15.726 1.724 0.412 0.768 1.000 0.769 O 1.414 14 residues pruned to eliminate duplicates Z: 11 12.998 1.631 0.841 0.828 0.900 0.800 N 1.145 11 residues pruned to eliminate duplicates Z: 14 9.928 1.517 0.652 0.778 0.769 0.615 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 2.287 1.494 0.283 0.294 0.600 0.600 N 1.120 Z: 8 2.589 1.411 0.637 0.394 0.571 0.429 N 0.829 Z: 18 14.431 1.668 0.932 0.844 0.941 0.706 CB 0.858 16 residues pruned to eliminate duplicates 6 1.515 1.278 0.202 0.787 0.800 0.400 CB 0.428 ? Z: 12 6.821 1.389 0.459 0.839 0.909 0.818 CB 0.833 12 residues pruned to eliminate duplicates Z: 8 3.061 1.254 0.482 0.244 0.857 0.571 CB 0.976 Z: 7 2.772 1.588 0.442 0.273 0.667 0.500 CA 0.959 Z: 15 18.215 1.865 0.707 0.897 1.000 0.929 CB 1.095 18 residues pruned to eliminate duplicates Z: 8 2.768 1.397 0.356 0.267 0.714 0.714 CB 1.007 Z: 14 10.506 1.451 0.522 0.825 0.923 0.769 N 1.078 14 residues pruned to eliminate duplicates Z: 9 9.649 1.699 0.700 0.721 1.000 1.000 CB 0.968 Z: 12 6.285 1.615 0.199 0.784 0.909 0.364 CB 0.838 11 residues pruned to eliminate duplicates Z: 6 2.813 1.485 0.911 0.405 0.800 0.400 CB 0.613 Z: 10 6.597 1.530 0.404 0.884 1.000 0.889 CB 0.740 9 residues pruned to eliminate duplicates 8 1.730 1.467 0.590 0.071 0.571 0.286 CB 0.858 ? Z: 6 3.725 1.504 0.548 0.245 1.000 0.600 N 0.960 Z: 14 12.486 1.615 0.588 0.731 1.000 0.692 CB 1.096 14 residues pruned to eliminate duplicates Z: 9 2.157 1.607 -0.051 0.777 0.750 0.375 CB 0.522 Z: 6 4.228 1.712 -0.011 0.770 1.000 0.800 CB 0.879 Z: 13 10.957 1.651 0.611 0.815 0.917 0.750 CB 0.986 14 residues pruned to eliminate duplicates Z: 8 2.871 1.177 0.601 0.453 0.714 0.571 CB 0.846 Z: 7 4.761 1.526 0.600 0.316 0.833 0.333 N 1.170 Z: 7 3.345 1.313 0.246 0.369 1.000 0.667 CB 0.960 4 residues pruned to eliminate duplicates Z: 6 2.742 1.793 0.341 0.834 1.000 1.000 CB 0.382 6 1.465 1.285 0.571 0.298 0.600 0.600 CB 0.678 ? Z: 9 7.388 1.541 0.559 0.860 1.000 0.750 CB 0.800 9 residues pruned to eliminate duplicates Z: 7 3.488 1.666 0.288 0.428 0.667 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 12 9.936 1.650 0.365 0.885 1.000 1.000 O 0.961 12 residues pruned to eliminate duplicates Z: 12 7.447 1.595 0.278 0.814 0.909 0.545 CB 0.922 12 residues pruned to eliminate duplicates Z: 17 16.869 1.867 0.509 0.709 0.938 0.562 CB 1.322 17 residues pruned to eliminate duplicates Z: 6 6.159 1.724 0.003 0.617 1.000 0.800 N 1.426 6 residues pruned to eliminate duplicates Z: 6 4.607 1.612 0.290 0.834 1.000 1.000 CB 0.743 6 residues pruned to eliminate duplicates Z: 14 4.527 1.666 0.421 0.349 0.538 0.462 CB 1.160 Z: 7 3.040 1.401 0.240 0.350 0.833 0.500 CB 1.008 Z: 9 8.542 1.746 0.209 0.912 1.000 1.000 CB 1.013 9 residues pruned to eliminate duplicates Z: 29 15.313 1.699 0.414 0.487 0.929 0.607 CB 1.314 29 residues pruned to eliminate duplicates Z: 9 2.764 1.538 0.457 0.263 0.625 0.375 CB 0.915 Z: 9 2.587 1.371 0.558 0.420 0.625 0.500 CB 0.745 Z: 7 6.781 1.791 0.958 0.855 0.833 0.667 CB 0.699 8 residues pruned to eliminate duplicates Z: 25 13.539 1.705 0.467 0.441 0.875 0.625 CB 1.342 25 residues pruned to eliminate duplicates Z: 6 2.469 1.585 -0.213 0.485 1.000 0.400 CB 0.899 6 1.681 1.248 0.885 0.322 0.400 0.400 CB 0.972 ? Z: 8 2.015 1.265 0.236 0.347 0.714 0.286 C 0.805 Z: 6 3.493 1.357 -0.045 0.742 1.000 0.600 CB 0.971 Z: 14 4.138 1.419 0.599 0.338 0.692 0.462 CB 0.872 9 residues pruned to eliminate duplicates Z: 10 4.711 1.391 0.753 0.287 0.778 0.333 CB 1.053 Z: 7 4.808 1.582 0.654 0.460 0.833 0.500 N 0.938 7 residues pruned to eliminate duplicates Z: 6 4.023 1.479 0.696 0.826 0.800 0.800 CB 0.676 Z: 6 2.182 1.512 -0.215 0.400 1.000 0.000 CB 0.913 Z: 6 3.023 1.524 1.031 0.815 0.600 0.400 O 0.554 6 residues pruned to eliminate duplicates Z: 10 9.668 1.642 0.627 0.884 0.889 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 6 5.481 1.778 0.079 0.727 1.000 1.000 CB 1.041 21 residues pruned to eliminate duplicates 7 1.914 1.484 -0.023 0.263 1.000 0.333 CB 0.706 ? 9 1.349 1.354 0.205 0.289 0.750 0.375 CB 0.494 ? Z: 7 7.530 1.452 0.489 0.794 1.000 0.833 O 1.099 7 residues pruned to eliminate duplicates Z: 8 4.986 1.719 0.456 0.830 1.000 0.714 CB 0.566 8 residues pruned to eliminate duplicates Z: 6 2.519 1.475 0.274 0.311 0.600 0.400 N 1.232 Z: 7 5.169 1.570 0.508 0.411 0.833 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 9 8.905 1.586 0.363 0.826 1.000 0.625 CB 1.098 10 residues pruned to eliminate duplicates Z: 14 10.228 1.631 0.599 0.815 0.923 0.385 CB 0.895 13 residues pruned to eliminate duplicates Z: 8 5.641 1.686 0.129 0.841 0.857 0.286 CB 0.975 8 residues pruned to eliminate duplicates 7 1.991 1.242 0.305 0.339 0.667 0.500 N 0.897 ? Z: 9 4.264 1.668 0.044 0.577 0.875 0.375 CB 0.918 9 residues pruned to eliminate duplicates Z: 8 4.622 1.490 0.151 0.782 0.857 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 11 5.519 1.445 0.439 0.496 0.700 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 3.715 1.394 0.345 0.358 0.833 0.333 CB 1.131 Z: 10 15.056 1.641 0.706 0.876 1.000 1.000 CB 1.303 11 residues pruned to eliminate duplicates 7 1.499 1.258 0.363 0.210 0.500 0.333 CB 1.005 ? 6 1.941 1.171 0.479 0.793 1.000 0.400 N 0.388 ? Z: 6 4.149 1.741 0.192 0.453 1.000 0.400 CB 0.939 Z: 6 2.365 1.712 -0.027 0.367 0.600 0.400 N 1.221 5 residues pruned to eliminate duplicates Z: 11 7.075 1.749 0.349 0.302 0.900 0.700 N 1.312 11 residues pruned to eliminate duplicates Z: 7 4.837 1.649 0.110 0.405 1.000 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 11 2.059 1.216 0.404 0.289 0.600 0.400 CB 0.806 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.910 1.632 0.452 0.254 0.750 0.375 CB 1.032 13 residues pruned to eliminate duplicates Z: 6 3.641 1.286 0.643 0.280 1.000 0.800 N 0.987 6 residues pruned to eliminate duplicates Z: 9 4.945 1.502 0.523 0.266 0.875 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 6 3.862 1.559 0.341 0.455 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 2.211 1.280 0.685 0.465 0.800 0.800 CB 0.594 Z: 16 8.537 1.575 0.442 0.720 0.933 0.667 CB 0.853 14 residues pruned to eliminate duplicates Z: 15 9.930 1.651 0.454 0.784 1.000 0.786 CB 0.861 16 residues pruned to eliminate duplicates Z: 12 6.588 1.639 0.245 0.901 1.000 0.818 CB 0.695 12 residues pruned to eliminate duplicates Z: 14 9.540 1.631 0.396 0.746 1.000 0.615 CB 0.933 13 residues pruned to eliminate duplicates Z: 13 7.191 1.623 0.224 0.797 1.000 0.750 CB 0.806 13 residues pruned to eliminate duplicates Z: 21 9.981 1.636 0.446 0.576 0.950 0.750 CB 0.923 27 residues pruned to eliminate duplicates Z: 12 6.870 1.663 0.191 0.875 1.000 0.909 CB 0.761 12 residues pruned to eliminate duplicates Z: 20 8.404 1.629 0.358 0.638 0.947 0.579 CB 0.809 20 residues pruned to eliminate duplicates Z: 24 8.902 1.603 0.269 0.627 0.913 0.652 CB 0.887 20 residues pruned to eliminate duplicates Z: 14 9.434 1.630 0.612 0.801 0.923 0.615 CB 0.829 14 residues pruned to eliminate duplicates Z: 13 8.445 1.653 0.479 0.424 0.917 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 22 10.472 1.561 0.558 0.445 0.952 0.524 CB 1.044 18 residues pruned to eliminate duplicates Z: 13 9.640 1.622 0.337 0.846 1.000 0.917 CB 0.953 13 residues pruned to eliminate duplicates Z: 14 5.922 1.571 0.287 0.498 0.923 0.615 CB 0.882 14 residues pruned to eliminate duplicates Z: 12 8.908 1.684 0.562 0.496 1.000 0.727 CB 1.025 12 residues pruned to eliminate duplicates Z: 15 8.101 1.590 0.508 0.443 1.000 0.643 CB 0.958 15 residues pruned to eliminate duplicates Z: 11 7.759 1.666 0.756 0.499 0.800 0.500 CB 1.049 11 residues pruned to eliminate duplicates Z: 6 3.837 1.590 0.283 0.442 0.800 0.200 CA 1.117 6 residues pruned to eliminate duplicates Z: 6 6.878 1.527 0.814 0.640 1.000 0.600 N 0.974 5 residues pruned to eliminate duplicates Z: 13 9.687 1.487 0.838 0.681 0.917 0.750 CB 0.945 10 residues pruned to eliminate duplicates Z: 11 10.227 1.598 0.479 0.805 0.900 0.900 CB 1.165 11 residues pruned to eliminate duplicates Z: 10 6.428 1.655 0.366 0.669 0.889 0.778 CB 0.912 10 residues pruned to eliminate duplicates Z: 10 11.097 1.775 0.439 0.612 1.000 0.667 CB 1.301 10 residues pruned to eliminate duplicates Z: 13 6.349 1.584 0.519 0.501 0.833 0.333 CB 0.913 13 residues pruned to eliminate duplicates Z: 10 8.335 1.663 0.719 0.693 0.778 0.333 CB 1.047 10 residues pruned to eliminate duplicates Z: 12 9.582 1.569 0.754 0.613 0.909 0.545 CB 1.037 14 residues pruned to eliminate duplicates Z: 12 15.166 1.642 0.734 0.882 1.000 0.818 CB 1.162 12 residues pruned to eliminate duplicates Z: 16 7.951 1.497 0.643 0.759 0.800 0.600 CB 0.829 16 residues pruned to eliminate duplicates Z: 12 11.835 1.635 0.910 0.773 1.000 0.545 CB 0.897 12 residues pruned to eliminate duplicates Z: 14 11.730 1.589 0.729 0.796 1.000 0.385 CB 0.913 14 residues pruned to eliminate duplicates Z: 16 10.976 1.582 0.499 0.700 0.933 0.400 CB 1.068 16 residues pruned to eliminate duplicates Z: 8 5.819 1.539 0.636 0.657 0.857 0.429 CB 0.880 Z: 16 19.706 1.908 0.556 0.756 0.933 0.667 CB 1.462 16 residues pruned to eliminate duplicates Z: 16 20.960 1.893 0.694 0.818 1.000 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 21 11.607 1.757 0.809 0.515 0.850 0.550 CB 0.947 15 residues pruned to eliminate duplicates Z: 16 18.793 1.889 0.747 0.787 0.933 0.733 CB 1.224 16 residues pruned to eliminate duplicates Z: 12 16.888 1.973 0.592 0.812 0.909 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 12 15.871 1.947 0.477 0.791 0.909 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 11 6.289 1.758 0.486 0.435 0.700 0.400 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 13.953 1.826 0.517 0.755 0.909 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 12 14.348 1.871 0.601 0.777 0.818 0.455 CB 1.381 12 residues pruned to eliminate duplicates Z: 13 11.216 1.804 0.846 0.565 0.667 0.500 CB 1.369 13 residues pruned to eliminate duplicates Z: 13 15.736 1.921 0.545 0.753 0.917 0.583 CB 1.332 13 residues pruned to eliminate duplicates Z: 19 9.974 1.767 0.558 0.415 0.722 0.500 CB 1.292 19 residues pruned to eliminate duplicates Z: 25 22.118 1.871 0.870 0.608 0.875 0.542 CB 1.331 24 residues pruned to eliminate duplicates Z: 13 19.139 1.892 0.902 0.860 0.917 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 24 13.688 1.737 0.600 0.484 0.870 0.435 CB 1.200 24 residues pruned to eliminate duplicates Z: 20 17.462 1.778 0.805 0.558 0.947 0.684 CB 1.246 20 residues pruned to eliminate duplicates Z: 25 17.680 1.849 0.618 0.591 0.917 0.542 CB 1.205 30 residues pruned to eliminate duplicates Z: 11 10.031 1.517 0.639 0.671 1.000 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 6 3.539 1.661 0.569 0.299 0.800 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 8 10.105 1.784 0.574 0.630 0.857 0.857 CB 1.404 8 residues pruned to eliminate duplicates Z: 12 8.035 1.730 0.346 0.559 0.909 0.727 CB 1.081 12 residues pruned to eliminate duplicates Z: 12 11.972 1.724 0.510 0.783 0.909 0.727 CB 1.189 12 residues pruned to eliminate duplicates Z: 10 11.013 1.798 0.406 0.710 1.000 0.556 CB 1.200 10 residues pruned to eliminate duplicates Z: 10 10.196 1.580 0.503 0.655 1.000 0.889 CA 1.238 10 residues pruned to eliminate duplicates Z: 11 6.221 1.749 0.279 0.414 0.900 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 6 4.278 1.751 0.414 0.300 0.800 0.800 CB 1.207 6 residues pruned to eliminate duplicates Z: 17 11.456 1.821 0.240 0.496 1.000 0.688 CB 1.273 17 residues pruned to eliminate duplicates Z: 19 13.991 1.865 0.222 0.651 0.944 0.611 CB 1.331 19 residues pruned to eliminate duplicates Z: 12 5.356 1.784 0.178 0.370 0.818 0.727 CB 1.080 12 residues pruned to eliminate duplicates Z: 29 12.754 1.731 0.347 0.447 0.857 0.679 CB 1.273 29 residues pruned to eliminate duplicates Z: 20 6.723 1.702 0.189 0.347 0.789 0.421 CB 1.140 20 residues pruned to eliminate duplicates Z: 14 7.073 1.786 0.258 0.334 0.846 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 15 11.419 1.847 0.161 0.544 0.929 0.786 CB 1.468 15 residues pruned to eliminate duplicates Z: 20 9.447 1.663 0.273 0.437 0.947 0.684 CB 1.153 20 residues pruned to eliminate duplicates Z: 34 16.132 1.699 0.545 0.416 0.879 0.576 CB 1.329 34 residues pruned to eliminate duplicates Z: 17 10.530 1.816 0.342 0.496 0.875 0.688 CB 1.239 17 residues pruned to eliminate duplicates Z: 16 12.080 1.896 0.365 0.495 0.867 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 23 17.427 1.812 0.507 0.577 0.955 0.773 CB 1.324 23 residues pruned to eliminate duplicates Z: 22 16.178 1.795 0.537 0.586 0.905 0.667 CB 1.302 22 residues pruned to eliminate duplicates Z: 19 20.431 1.904 0.501 0.670 1.000 0.778 CB 1.440 21 residues pruned to eliminate duplicates Z: 13 18.559 1.717 0.664 0.862 1.000 0.667 N 1.376 11 residues pruned to eliminate duplicates Z: 12 15.661 1.690 0.575 0.870 0.909 0.364 O 1.424 12 residues pruned to eliminate duplicates Z: 29 13.613 1.698 0.487 0.422 0.821 0.464 CB 1.345 29 residues pruned to eliminate duplicates Z: 21 18.917 1.849 0.459 0.650 1.000 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 21 18.554 1.813 0.506 0.616 0.950 0.800 CB 1.434 21 residues pruned to eliminate duplicates Z: 10 17.620 1.935 0.668 0.681 1.000 0.667 CB 1.541 10 residues pruned to eliminate duplicates Z: 9 12.640 1.952 0.588 0.718 0.875 0.750 N 1.352 9 residues pruned to eliminate duplicates Z: 12 13.306 1.917 0.776 0.512 0.818 0.545 CB 1.423 12 residues pruned to eliminate duplicates Z: 11 15.302 1.907 0.800 0.643 0.900 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 16 10.557 1.611 0.689 0.520 0.867 0.667 N 1.133 16 residues pruned to eliminate duplicates Z: 16 20.764 1.917 0.737 0.769 1.000 1.000 CB 1.268 16 residues pruned to eliminate duplicates Z: 19 19.048 1.857 0.658 0.703 0.944 0.833 CB 1.284 19 residues pruned to eliminate duplicates Z: 17 18.563 1.912 0.651 0.697 0.938 0.875 CB 1.311 17 residues pruned to eliminate duplicates Z: 17 16.482 1.928 0.458 0.751 0.938 0.875 CB 1.250 17 residues pruned to eliminate duplicates Z: 20 20.787 1.820 0.619 0.663 1.000 0.789 CB 1.392 20 residues pruned to eliminate duplicates Z: 18 17.131 1.867 0.653 0.686 0.941 0.706 CB 1.206 18 residues pruned to eliminate duplicates Z: 17 17.479 1.897 0.611 0.704 0.875 0.875 CB 1.357 17 residues pruned to eliminate duplicates Z: 17 21.337 1.935 0.652 0.725 1.000 0.750 CB 1.362 17 residues pruned to eliminate duplicates Z: 20 15.004 1.830 0.712 0.619 0.895 0.684 CB 1.098 20 residues pruned to eliminate duplicates Z: 17 18.666 1.892 0.758 0.725 0.938 0.625 CB 1.221 17 residues pruned to eliminate duplicates Z: 19 16.661 1.846 0.876 0.645 0.889 0.667 CB 1.114 19 residues pruned to eliminate duplicates Z: 40 31.616 1.885 0.780 0.632 0.974 0.718 CB 1.367 38 residues pruned to eliminate duplicates Z: 6 5.515 1.310 1.322 0.447 1.000 0.600 N 0.856 6 residues pruned to eliminate duplicates Z: 23 22.493 1.887 0.730 0.643 0.955 0.727 CB 1.347 22 residues pruned to eliminate duplicates Z: 17 31.343 2.027 0.980 0.694 1.000 0.875 CB 1.634 20 residues pruned to eliminate duplicates Z: 15 22.257 1.967 0.616 0.878 1.000 1.000 CB 1.358 15 residues pruned to eliminate duplicates Z: 20 29.692 1.942 0.797 0.722 1.000 0.632 CB 1.597 19 residues pruned to eliminate duplicates Z: 14 28.592 2.041 0.765 0.897 1.000 0.923 CB 1.576 14 residues pruned to eliminate duplicates Z: 19 29.715 1.982 0.933 0.729 0.944 0.778 CB 1.574 19 residues pruned to eliminate duplicates Z: 21 29.548 1.914 0.985 0.664 1.000 0.650 CB 1.494 21 residues pruned to eliminate duplicates Z: 22 27.949 1.900 0.913 0.668 1.000 0.667 CB 1.436 22 residues pruned to eliminate duplicates Z: 25 23.309 1.855 0.951 0.542 0.875 0.500 CB 1.442 25 residues pruned to eliminate duplicates Z: 21 30.220 1.909 0.807 0.725 1.000 0.750 N 1.598 21 residues pruned to eliminate duplicates Z: 20 32.208 1.980 0.986 0.687 1.000 0.579 CB 1.583 19 residues pruned to eliminate duplicates Z: 15 25.527 1.944 0.650 0.923 1.000 0.857 CA 1.495 15 residues pruned to eliminate duplicates Z: 20 31.021 1.981 1.006 0.717 0.947 0.842 CB 1.553 20 residues pruned to eliminate duplicates Z: 20 32.441 1.969 0.960 0.707 1.000 0.632 CB 1.598 20 residues pruned to eliminate duplicates Z: 21 32.495 1.948 1.012 0.721 1.000 0.800 CB 1.519 21 residues pruned to eliminate duplicates Z: 7 3.245 1.624 0.378 0.213 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 7 2.975 1.644 0.649 0.198 0.667 0.500 N 0.962 7 residues pruned to eliminate duplicates Z: 24 7.372 1.671 0.571 0.232 0.739 0.391 CB 1.082 25 residues pruned to eliminate duplicates Z: 11 4.808 1.318 0.739 0.457 0.700 0.500 N 0.990 11 residues pruned to eliminate duplicates Z: 14 5.906 1.792 0.424 0.235 0.769 0.462 CB 1.135 14 residues pruned to eliminate duplicates Z: 15 13.414 1.761 0.523 0.583 1.000 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 16 9.421 1.703 0.307 0.567 0.933 0.600 CB 1.098 16 residues pruned to eliminate duplicates Z: 24 8.367 1.641 0.490 0.371 0.870 0.435 CB 0.943 24 residues pruned to eliminate duplicates Z: 8 6.554 1.915 0.544 0.355 0.857 0.429 CB 1.143 8 residues pruned to eliminate duplicates Z: 13 12.188 1.907 0.479 0.713 0.917 0.750 CB 1.122 13 residues pruned to eliminate duplicates Z: 14 10.348 1.886 0.365 0.659 0.846 0.692 CB 1.136 14 residues pruned to eliminate duplicates Z: 23 12.686 1.750 0.446 0.591 0.955 0.636 CB 1.026 23 residues pruned to eliminate duplicates Z: 14 8.739 1.838 0.576 0.617 0.846 0.538 CB 0.885 14 residues pruned to eliminate duplicates Z: 13 6.309 1.644 0.486 0.510 0.667 0.250 N 1.107 13 residues pruned to eliminate duplicates Z: 15 10.239 1.845 0.534 0.563 0.786 0.429 CB 1.158 15 residues pruned to eliminate duplicates Z: 15 10.013 1.738 0.507 0.585 0.929 0.643 CB 1.015 15 residues pruned to eliminate duplicates Z: 17 6.994 1.729 0.551 0.400 0.750 0.438 CB 0.966 17 residues pruned to eliminate duplicates Z: 25 14.993 1.854 0.599 0.678 0.917 0.708 CB 0.956 25 residues pruned to eliminate duplicates Z: 30 12.138 1.837 0.443 0.519 0.897 0.552 CB 0.930 30 residues pruned to eliminate duplicates Z: 30 13.345 1.798 0.421 0.519 0.862 0.621 CB 1.104 30 residues pruned to eliminate duplicates Z: 38 16.377 1.823 0.438 0.484 0.865 0.541 CB 1.207 38 residues pruned to eliminate duplicates Z: 23 10.558 1.858 0.390 0.659 0.818 0.682 CB 0.919 23 residues pruned to eliminate duplicates Z: 39 15.834 1.813 0.592 0.487 0.842 0.553 CB 1.070 38 residues pruned to eliminate duplicates Z: 10 14.456 1.776 0.584 0.903 1.000 0.889 CA 1.221 10 residues pruned to eliminate duplicates Z: 25 12.929 1.827 0.569 0.607 0.833 0.667 CB 0.998 25 residues pruned to eliminate duplicates Z: 37 15.599 1.855 0.484 0.502 0.889 0.611 CB 1.061 37 residues pruned to eliminate duplicates Z: 29 15.040 1.837 0.456 0.482 0.929 0.571 CB 1.165 29 residues pruned to eliminate duplicates Z: 32 16.205 1.849 0.660 0.490 0.935 0.548 CB 1.024 32 residues pruned to eliminate duplicates Z: 30 16.702 1.785 0.604 0.467 0.931 0.586 CB 1.203 30 residues pruned to eliminate duplicates Z: 33 15.282 1.831 0.617 0.471 0.875 0.562 CB 1.074 33 residues pruned to eliminate duplicates Z: 37 17.369 1.869 0.517 0.522 0.889 0.611 CB 1.124 37 residues pruned to eliminate duplicates Z: 17 10.304 1.861 0.675 0.230 0.812 0.562 CB 1.394 17 residues pruned to eliminate duplicates Z: 31 14.309 1.818 0.504 0.440 0.867 0.567 CB 1.173 31 residues pruned to eliminate duplicates Z: 17 10.490 1.841 0.705 0.244 0.875 0.500 CB 1.284 17 residues pruned to eliminate duplicates Z: 15 8.861 1.890 0.483 0.177 0.929 0.429 CB 1.343 15 residues pruned to eliminate duplicates Z: 31 11.206 1.812 0.595 0.300 0.767 0.500 CB 1.153 31 residues pruned to eliminate duplicates Z: 15 7.500 1.816 0.605 0.127 0.857 0.357 N 1.279 15 residues pruned to eliminate duplicates Z: 40 15.400 1.810 0.485 0.409 0.872 0.538 CB 1.158 40 residues pruned to eliminate duplicates Z: 15 8.529 1.760 0.450 0.153 0.929 0.500 N 1.472 15 residues pruned to eliminate duplicates Z: 16 6.293 1.737 0.187 0.175 0.800 0.467 N 1.460 16 residues pruned to eliminate duplicates Z: 35 14.348 1.718 0.526 0.411 0.853 0.588 CB 1.208 35 residues pruned to eliminate duplicates Z: 10 2.752 1.463 0.468 0.751 0.889 0.667 CB 0.384 Z: 7 3.614 1.531 0.457 0.865 1.000 0.667 CB 0.485 10 residues pruned to eliminate duplicates Z: 6 3.429 1.374 0.770 0.287 1.000 0.200 CB 0.801 4 residues pruned to eliminate duplicates Z: 18 18.472 1.847 0.663 0.791 0.941 0.941 CB 1.200 28 residues pruned to eliminate duplicates Z: 18 15.196 1.748 0.485 0.808 0.941 0.765 CB 1.154 18 residues pruned to eliminate duplicates Z: 19 21.787 1.900 0.714 0.778 1.000 0.833 CB 1.234 21 residues pruned to eliminate duplicates Z: 17 19.286 1.785 0.636 0.876 1.000 0.812 CB 1.200 17 residues pruned to eliminate duplicates Z: 15 19.280 1.950 0.762 0.849 1.000 0.857 CB 1.112 15 residues pruned to eliminate duplicates Z: 20 16.910 1.868 0.723 0.672 0.895 0.737 CB 1.149 20 residues pruned to eliminate duplicates Z: 16 12.872 1.869 0.998 0.600 0.800 0.533 CB 1.012 16 residues pruned to eliminate duplicates Z: 19 19.770 1.893 0.864 0.738 0.889 0.556 CB 1.200 19 residues pruned to eliminate duplicates Z: 20 16.689 1.873 0.764 0.652 0.947 0.632 CB 1.062 19 residues pruned to eliminate duplicates Z: 17 15.199 1.756 0.696 0.822 0.938 0.500 CB 1.030 17 residues pruned to eliminate duplicates Z: 21 16.914 1.823 0.680 0.742 1.000 0.550 CB 0.994 21 residues pruned to eliminate duplicates Z: 19 19.739 1.880 0.874 0.758 0.944 0.556 CB 1.111 19 residues pruned to eliminate duplicates Z: 19 19.950 1.903 0.805 0.746 1.000 0.611 CB 1.098 19 residues pruned to eliminate duplicates Z: 22 16.193 1.826 0.705 0.649 0.952 0.429 CB 1.037 22 residues pruned to eliminate duplicates Z: 22 18.633 1.817 0.838 0.718 0.952 0.571 CB 1.050 22 residues pruned to eliminate duplicates Z: 21 18.428 1.819 0.849 0.695 0.950 0.600 CB 1.079 21 residues pruned to eliminate duplicates Z: 15 8.311 1.688 0.329 0.503 0.929 0.571 CB 1.062 13 residues pruned to eliminate duplicates Z: 10 8.266 1.730 0.333 0.748 1.000 0.667 CB 0.957 10 residues pruned to eliminate duplicates Z: 12 7.949 1.714 0.355 0.599 0.909 0.727 CB 1.032 12 residues pruned to eliminate duplicates Z: 13 8.944 1.756 0.247 0.502 1.000 0.583 CB 1.176 13 residues pruned to eliminate duplicates Z: 18 8.281 1.694 0.310 0.573 0.824 0.706 CB 1.024 18 residues pruned to eliminate duplicates Z: 11 7.675 1.760 0.413 0.630 0.800 0.500 CB 1.079 11 residues pruned to eliminate duplicates Z: 15 10.925 1.786 0.655 0.700 0.786 0.357 CB 1.047 16 residues pruned to eliminate duplicates Z: 15 17.100 1.706 0.913 0.906 1.000 0.714 CB 0.996 15 residues pruned to eliminate duplicates Z: 13 12.629 1.685 0.724 0.774 0.917 0.583 CB 1.075 13 residues pruned to eliminate duplicates Z: 14 10.560 1.753 0.765 0.708 0.846 0.231 CB 0.926 14 residues pruned to eliminate duplicates Z: 7 4.398 1.745 1.249 0.525 0.500 0.333 CB 0.893 7 residues pruned to eliminate duplicates Z: 14 11.695 1.662 0.836 0.707 0.846 0.692 CB 1.041 14 residues pruned to eliminate duplicates Z: 10 9.175 1.582 0.632 0.683 0.889 0.778 N 1.127 10 residues pruned to eliminate duplicates Z: 13 11.775 1.614 0.828 0.728 0.833 0.667 CB 1.126 13 residues pruned to eliminate duplicates Z: 8 11.983 1.656 0.872 0.874 1.000 0.714 N 1.063 8 residues pruned to eliminate duplicates Z: 12 14.665 1.646 0.938 0.741 0.909 0.636 N 1.229 12 residues pruned to eliminate duplicates Z: 8 9.792 1.684 0.763 0.799 0.857 0.714 N 1.120 8 residues pruned to eliminate duplicates Z: 7 10.959 1.672 0.690 0.832 1.000 0.833 N 1.188 7 residues pruned to eliminate duplicates Z: 6 2.410 1.465 0.757 0.281 0.400 0.400 N 1.340 Z: 6 5.049 1.563 0.381 0.433 0.800 0.600 CA 1.403 6 residues pruned to eliminate duplicates Z: 7 5.911 1.556 0.607 0.480 0.833 0.667 O 1.182 Z: 7 7.041 1.434 0.660 0.522 1.000 0.667 O 1.181 7 residues pruned to eliminate duplicates Z: 9 7.263 1.799 0.356 0.452 0.875 0.625 CB 1.264 20 residues pruned to eliminate duplicates Z: 10 18.699 1.876 0.598 0.841 1.000 0.667 CB 1.550 10 residues pruned to eliminate duplicates Z: 14 13.865 1.722 0.665 0.653 0.923 0.385 CB 1.260 11 residues pruned to eliminate duplicates Z: 12 12.572 1.699 0.462 0.830 0.909 0.727 CB 1.262 12 residues pruned to eliminate duplicates Z: 27 13.253 1.765 0.435 0.520 0.846 0.577 CB 1.189 27 residues pruned to eliminate duplicates Z: 23 14.580 1.831 0.627 0.449 0.955 0.682 CB 1.152 28 residues pruned to eliminate duplicates Z: 10 18.550 1.866 0.994 0.734 1.000 0.444 N 1.347 10 residues pruned to eliminate duplicates Z: 9 11.142 1.809 0.665 0.619 0.875 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 22 14.022 1.777 0.438 0.526 0.952 0.429 CB 1.225 19 residues pruned to eliminate duplicates Z: 12 14.444 1.787 0.668 0.721 0.818 0.545 CB 1.462 12 residues pruned to eliminate duplicates Z: 21 10.959 1.763 0.294 0.496 0.950 0.650 CB 1.136 21 residues pruned to eliminate duplicates Z: 13 8.335 1.679 0.343 0.745 0.833 0.750 CB 1.028 11 residues pruned to eliminate duplicates Z: 12 8.328 1.693 0.278 0.742 0.909 0.818 CB 1.028 12 residues pruned to eliminate duplicates Z: 33 16.309 1.703 0.454 0.567 0.938 0.656 CB 1.163 30 residues pruned to eliminate duplicates Z: 9 7.117 1.656 0.627 0.851 0.875 0.750 CB 0.790 9 residues pruned to eliminate duplicates Z: 17 9.093 1.754 0.329 0.495 0.875 0.562 CB 1.120 17 residues pruned to eliminate duplicates Z: 16 9.734 1.854 0.245 0.562 0.933 0.800 CB 1.098 16 residues pruned to eliminate duplicates Z: 16 6.630 1.799 0.151 0.514 0.800 0.533 CB 1.019 16 residues pruned to eliminate duplicates Z: 19 8.555 1.764 0.320 0.556 0.833 0.667 CB 0.984 20 residues pruned to eliminate duplicates Z: 11 8.871 1.674 0.382 0.854 0.900 0.500 CB 0.995 10 residues pruned to eliminate duplicates Z: 14 12.920 1.588 0.437 0.788 1.000 0.846 CB 1.220 13 residues pruned to eliminate duplicates Z: 12 12.244 1.567 0.356 0.868 1.000 0.818 CB 1.270 12 residues pruned to eliminate duplicates Z: 11 12.839 1.712 0.431 0.784 1.000 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 6.592 1.592 0.644 0.521 0.875 0.500 CB 0.996 9 residues pruned to eliminate duplicates Z: 14 11.207 1.589 0.485 0.692 0.923 0.692 CB 1.197 14 residues pruned to eliminate duplicates Z: 12 14.594 1.653 0.507 0.839 1.000 0.909 CB 1.320 12 residues pruned to eliminate duplicates Z: 10 15.851 1.645 0.648 0.937 1.000 1.000 N 1.356 10 residues pruned to eliminate duplicates Z: 14 13.480 1.591 0.657 0.732 0.923 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 12 11.917 1.607 0.633 0.869 0.818 0.727 N 1.222 12 residues pruned to eliminate duplicates Z: 15 10.187 1.468 0.672 0.598 0.929 0.571 N 1.087 15 residues pruned to eliminate duplicates Z: 7 3.239 1.520 1.116 0.419 0.500 0.500 N 0.894 7 residues pruned to eliminate duplicates Z: 12 12.344 1.611 0.891 0.727 0.818 0.727 N 1.218 12 residues pruned to eliminate duplicates Z: 15 12.841 1.624 0.669 0.696 0.786 0.571 N 1.347 15 residues pruned to eliminate duplicates Z: 11 7.102 1.534 0.526 0.501 0.800 0.400 CB 1.198 5 residues pruned to eliminate duplicates Z: 6 6.649 1.496 0.396 0.719 1.000 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 11 6.653 1.626 0.328 0.565 0.800 0.500 CB 1.144 11 residues pruned to eliminate duplicates Z: 14 10.647 1.635 0.330 0.731 1.000 0.692 CB 1.103 14 residues pruned to eliminate duplicates Z: 10 7.501 1.676 0.553 0.525 0.778 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 11 5.413 1.697 0.733 0.431 0.500 0.300 O 1.251 11 residues pruned to eliminate duplicates Z: 9 5.493 1.671 0.520 0.511 0.750 0.625 CB 1.009 9 residues pruned to eliminate duplicates Z: 16 6.790 1.677 0.406 0.548 0.733 0.600 CB 0.967 16 residues pruned to eliminate duplicates Z: 13 8.682 1.639 0.237 0.674 0.917 0.667 CB 1.149 13 residues pruned to eliminate duplicates Z: 14 9.097 1.541 0.359 0.609 0.923 0.538 CB 1.178 14 residues pruned to eliminate duplicates Z: 14 10.525 1.629 0.533 0.611 0.846 0.385 CB 1.243 14 residues pruned to eliminate duplicates Z: 12 12.447 1.744 0.552 0.695 0.909 0.364 CB 1.277 13 residues pruned to eliminate duplicates Z: 6 6.724 1.608 0.379 0.824 1.000 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 14 13.016 1.648 0.648 0.649 0.923 0.385 CB 1.253 13 residues pruned to eliminate duplicates Z: 6 2.588 1.398 -0.079 0.853 1.000 1.000 CB 0.664 Z: 9 5.324 1.362 0.413 0.783 0.875 0.875 CB 0.871 6 residues pruned to eliminate duplicates Z: 6 2.961 1.225 0.380 0.743 0.800 0.600 CB 0.787 6 residues pruned to eliminate duplicates Z: 6 4.613 1.593 0.619 0.384 0.800 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 12 4.565 1.560 0.587 0.390 0.818 0.455 CB 0.763 9 residues pruned to eliminate duplicates Z: 9 4.147 1.461 0.648 0.492 0.750 0.625 CB 0.819 9 residues pruned to eliminate duplicates Z: 8 5.459 1.529 0.518 0.724 0.857 0.857 CB 0.847 9 residues pruned to eliminate duplicates Z: 8 4.709 1.492 0.503 0.378 0.714 0.429 O 1.266 Z: 6 4.622 1.594 0.467 0.311 1.000 0.400 CB 1.091 6 1.620 1.513 -0.118 0.371 1.000 0.400 CB 0.623 ? Z: 6 6.089 1.827 0.133 0.572 1.000 0.400 CB 1.226 7 residues pruned to eliminate duplicates Z: 9 6.159 1.643 0.143 0.456 1.000 0.625 CB 1.212 8 residues pruned to eliminate duplicates Z: 6 5.993 1.702 0.433 0.651 0.800 0.600 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 3.115 1.591 0.563 0.502 0.600 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 10 5.642 1.717 0.072 0.295 1.000 0.444 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 3.842 1.425 0.655 0.381 0.833 0.333 N 0.905 Z: 11 7.612 1.506 0.211 0.809 0.900 0.700 CB 1.121 9 residues pruned to eliminate duplicates Z: 11 8.830 1.532 0.444 0.787 0.900 0.800 CB 1.089 11 residues pruned to eliminate duplicates Z: 8 5.788 1.645 -0.101 0.869 1.000 0.857 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 8.516 1.801 0.378 0.847 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 8 7.873 1.736 0.266 0.720 1.000 1.000 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 10.201 1.725 0.616 0.810 1.000 0.429 CB 1.056 8 residues pruned to eliminate duplicates Z: 10 9.524 1.709 0.579 0.738 0.889 0.556 CB 1.069 8 residues pruned to eliminate duplicates Z: 10 6.217 1.568 0.504 0.738 0.889 0.556 CB 0.798 10 residues pruned to eliminate duplicates Z: 13 6.125 1.675 0.334 0.524 0.750 0.417 CB 1.030 9 residues pruned to eliminate duplicates Z: 11 8.483 1.547 0.691 0.713 0.900 0.600 CB 0.939 11 residues pruned to eliminate duplicates Z: 16 5.556 1.606 0.175 0.431 0.733 0.267 CB 1.113 19 residues pruned to eliminate duplicates 6 1.049 1.157 -0.007 0.352 0.600 0.400 O 0.800 ? Z: 12 6.503 1.630 0.326 0.634 0.818 0.545 CB 0.977 12 residues pruned to eliminate duplicates Z: 17 5.556 1.669 0.266 0.493 0.688 0.375 CB 0.963 14 residues pruned to eliminate duplicates Z: 10 6.204 1.572 0.560 0.616 0.889 0.444 CB 0.850 10 residues pruned to eliminate duplicates Z: 6 3.612 1.865 0.087 0.326 1.000 0.200 CB 0.965 6 residues pruned to eliminate duplicates Z: 17 6.998 1.662 0.263 0.517 0.938 0.438 CB 0.874 17 residues pruned to eliminate duplicates Z: 12 8.485 1.677 0.222 0.581 1.000 0.545 CB 1.155 16 residues pruned to eliminate duplicates Z: 12 10.198 1.660 0.290 0.725 1.000 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 10 6.006 1.594 -0.023 0.741 1.000 0.889 CB 1.036 10 residues pruned to eliminate duplicates Z: 14 9.052 1.696 0.401 0.494 0.923 0.615 CB 1.152 14 residues pruned to eliminate duplicates Z: 21 6.314 1.624 0.229 0.410 0.850 0.500 CB 0.915 21 residues pruned to eliminate duplicates Z: 12 4.815 1.554 0.498 0.476 0.727 0.545 CB 0.879 12 residues pruned to eliminate duplicates Z: 14 9.248 1.598 0.499 0.703 0.923 0.538 CB 0.965 11 residues pruned to eliminate duplicates Z: 10 9.541 1.527 0.564 0.873 0.889 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 17 9.125 1.612 0.532 0.631 0.812 0.438 CB 1.005 17 residues pruned to eliminate duplicates Z: 11 6.995 1.532 0.660 0.552 0.800 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 11 9.132 1.555 0.631 0.685 1.000 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 18 7.516 1.586 0.664 0.635 0.882 0.353 CB 0.689 18 residues pruned to eliminate duplicates Z: 10 5.230 1.449 0.600 0.476 0.889 0.333 CB 0.867 10 residues pruned to eliminate duplicates Z: 12 6.052 1.531 0.422 0.396 0.909 0.364 CB 1.029 7 residues pruned to eliminate duplicates Z: 9 4.731 1.548 0.271 0.564 1.000 0.875 CB 0.799 Z: 6 5.612 1.617 0.862 0.337 1.000 0.600 CB 0.996 6 residues pruned to eliminate duplicates Z: 6 5.411 1.577 0.885 0.251 1.000 0.200 CB 1.084 6 residues pruned to eliminate duplicates Z: 11 7.568 1.831 0.465 0.290 1.000 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 11 6.498 1.828 0.349 0.282 0.900 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 12 6.824 1.754 0.274 0.320 1.000 0.364 CB 1.122 12 residues pruned to eliminate duplicates Z: 24 8.758 1.821 0.410 0.271 0.739 0.391 CB 1.249 24 residues pruned to eliminate duplicates Z: 13 10.749 1.779 0.427 0.421 0.917 0.583 CB 1.447 13 residues pruned to eliminate duplicates Z: 12 8.262 1.768 0.211 0.417 1.000 0.636 CA 1.268 12 residues pruned to eliminate duplicates Z: 22 8.092 1.754 0.187 0.307 0.810 0.381 CB 1.297 22 residues pruned to eliminate duplicates Z: 17 8.165 1.756 0.408 0.369 0.812 0.438 CB 1.169 17 residues pruned to eliminate duplicates Z: 18 8.520 1.680 0.301 0.335 0.941 0.294 CB 1.203 18 residues pruned to eliminate duplicates Z: 12 13.005 1.791 0.789 0.473 0.909 0.364 N 1.384 12 residues pruned to eliminate duplicates Z: 12 13.783 1.799 0.676 0.485 1.000 0.455 CB 1.398 12 residues pruned to eliminate duplicates Z: 14 9.671 1.747 0.407 0.398 0.923 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 15 11.096 1.777 0.723 0.391 0.857 0.429 CB 1.269 15 residues pruned to eliminate duplicates Z: 19 11.818 1.851 0.502 0.426 0.889 0.556 CB 1.217 18 residues pruned to eliminate duplicates Z: 6 4.056 1.565 0.598 0.432 1.000 0.600 CB 0.778 Z: 6 3.184 1.199 0.265 0.867 1.000 0.800 O 0.687 420 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 11 D: 11 E: 9 F: 20 G: 8 H: 14 I: 25 J: 32 K: 77 L: 20 M: 20 N: 10 O: 34 P: 12 Q: 16 R: 8 S: 17 T: 11 U: 18 V: 27 W: 6 CC for partial structure against native data = 34.11 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.428, Connect. = 0.663 for dens.mod. cycle 1 = 0.306, Contrast = 0.493, Connect. = 0.688 for dens.mod. cycle 2 = 0.307, Contrast = 0.575, Connect. = 0.719 for dens.mod. cycle 3 = 0.307, Contrast = 0.577, Connect. = 0.720 for dens.mod. cycle 4 = 0.307, Contrast = 0.586, Connect. = 0.724 for dens.mod. cycle 5 = 0.307, Contrast = 0.587, Connect. = 0.725 for dens.mod. cycle 6 = 0.307, Contrast = 0.591, Connect. = 0.728 for dens.mod. cycle 7 = 0.307, Contrast = 0.592, Connect. = 0.730 for dens.mod. cycle 8 = 0.307, Contrast = 0.593, Connect. = 0.732 for dens.mod. cycle 9 = 0.307, Contrast = 0.593, Connect. = 0.733 for dens.mod. cycle 10 TimeTaking 55.33