null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:45:22 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: ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.ins Phases from ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.phi Native data from ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.hkl Listing output to ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.lst Phases output to ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.phs Poly-Ala trace output to ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 22604 Reflections read from file ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.phi 22604 Reflections read from file ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.hkl 22604 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by -0.000318h^2 -0.000091k^2 +0.000297l^2 +0.000000kl +0.000000hl +0.000000hk 61 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 61 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.712 = 0.300, Contrast = 0.329, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.386, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.473, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.504, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1541 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 390 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 35.064 2.154 0.911 0.885 1.000 0.800 CA 1.588 B: 15 33.482 2.053 1.236 0.855 0.857 0.429 CA 1.679 15 residues pruned to eliminate duplicates C: 11 13.247 1.907 0.905 0.546 0.900 0.600 CB 1.225 D: 16 35.151 2.140 0.921 0.882 1.000 0.733 CA 1.598 16 residues pruned to eliminate duplicates E: 8 10.792 1.979 0.518 0.577 0.857 0.857 CA 1.472 F: 16 37.544 2.111 1.105 0.871 1.000 0.733 CA 1.591 16 residues pruned to eliminate duplicates G: 8 8.422 1.879 0.437 0.471 1.000 1.000 CB 1.214 8 residues pruned to eliminate duplicates H: 15 17.419 1.796 0.678 0.820 0.857 0.714 CA 1.365 I: 20 9.394 1.799 0.942 0.368 0.842 0.474 CB 0.844 20 residues pruned to eliminate duplicates J: 9 13.716 1.824 0.805 0.735 1.000 0.750 CB 1.193 K: 15 37.278 2.147 1.172 0.906 0.929 0.643 CA 1.637 16 residues pruned to eliminate duplicates L: 15 16.904 1.830 0.372 0.835 1.000 0.786 CA 1.347 15 residues pruned to eliminate duplicates M: 16 30.846 2.138 0.632 0.913 1.000 0.867 CA 1.616 16 residues pruned to eliminate duplicates N: 8 12.851 1.790 0.655 0.721 1.000 0.714 CA 1.343 8 residues pruned to eliminate duplicates O: 15 25.005 1.971 0.530 0.897 1.000 0.857 CA 1.587 P: 12 20.695 1.938 0.839 0.894 1.000 0.818 CB 1.256 Q: 14 16.827 1.864 0.383 0.856 0.923 0.538 CA 1.447 14 residues pruned to eliminate duplicates R: 15 29.828 2.161 0.802 0.903 1.000 1.000 CA 1.459 15 residues pruned to eliminate duplicates S: 16 33.101 2.170 0.868 0.877 1.000 1.000 CA 1.530 16 residues pruned to eliminate duplicates T: 18 14.926 1.999 0.971 0.387 0.765 0.471 CB 1.355 9 residues pruned to eliminate duplicates U: 16 24.965 2.084 0.598 0.852 1.000 0.933 CA 1.431 16 residues pruned to eliminate duplicates V: 28 43.164 2.100 0.881 0.825 1.000 0.741 CA 1.588 28 residues pruned to eliminate duplicates W: 37 21.624 1.874 0.660 0.554 0.917 0.528 CB 1.200 X: 35 44.797 2.071 0.864 0.813 0.971 0.765 CA 1.561 28 residues pruned to eliminate duplicates Y: 11 13.605 2.049 0.858 0.550 0.900 0.900 CB 1.196 13 residues pruned to eliminate duplicates Z: 13 7.830 1.926 0.175 0.420 0.667 0.500 N 1.627 7 residues pruned to eliminate duplicates Z: 11 9.353 1.672 1.201 0.408 0.800 0.500 CB 1.106 Z: 15 23.748 2.112 0.494 0.937 1.000 1.000 CA 1.401 15 residues pruned to eliminate duplicates Z: 27 23.015 1.763 0.488 0.857 0.962 0.769 CB 1.319 16 residues pruned to eliminate duplicates Z: 13 12.423 1.898 0.161 0.868 0.917 0.833 CA 1.298 13 residues pruned to eliminate duplicates Z: 13 18.943 1.933 0.738 0.768 0.917 0.667 CA 1.400 14 residues pruned to eliminate duplicates Z: 9 7.391 1.715 0.553 0.586 0.750 0.750 CB 1.204 Z: 20 10.076 1.828 0.439 0.317 0.737 0.526 CB 1.458 Z: 7 8.834 1.717 0.496 0.876 0.833 0.500 N 1.225 7 residues pruned to eliminate duplicates Z: 16 16.962 1.871 0.344 0.861 0.933 0.800 CA 1.371 16 residues pruned to eliminate duplicates Z: 40 24.285 1.966 0.497 0.535 0.949 0.590 CB 1.345 36 residues pruned to eliminate duplicates Z: 7 8.207 1.790 1.273 0.385 0.667 0.667 CB 1.395 6 residues pruned to eliminate duplicates Z: 35 37.411 1.979 0.853 0.833 0.941 0.765 CB 1.394 35 residues pruned to eliminate duplicates Z: 23 17.296 1.902 0.562 0.400 0.909 0.636 CA 1.517 33 residues pruned to eliminate duplicates Z: 33 18.505 1.899 0.815 0.447 0.938 0.594 CB 1.069 11 residues pruned to eliminate duplicates Z: 17 31.205 2.052 0.884 0.881 1.000 0.812 CA 1.461 17 residues pruned to eliminate duplicates Z: 15 14.482 1.767 0.532 0.830 0.929 0.714 CA 1.158 14 residues pruned to eliminate duplicates Z: 9 8.602 1.808 0.777 0.445 0.875 0.625 CB 1.145 8 residues pruned to eliminate duplicates Z: 10 12.374 1.790 0.668 0.781 0.778 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 13 19.116 1.981 0.486 0.916 1.000 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 14 18.798 1.891 0.676 0.899 0.923 0.615 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 12.075 1.907 1.114 0.469 0.778 0.778 CA 1.324 8 residues pruned to eliminate duplicates Z: 52 27.265 1.946 0.580 0.478 0.922 0.608 CB 1.377 41 residues pruned to eliminate duplicates Z: 48 40.578 1.996 0.804 0.660 0.936 0.617 CA 1.514 97 residues pruned to eliminate duplicates Z: 13 16.589 1.845 0.608 0.760 1.000 0.667 CB 1.282 13 residues pruned to eliminate duplicates Z: 23 15.490 1.971 0.376 0.428 0.909 0.500 CB 1.443 21 residues pruned to eliminate duplicates Z: 38 31.584 1.922 0.786 0.667 0.892 0.568 CB 1.454 38 residues pruned to eliminate duplicates Z: 24 21.465 1.835 1.111 0.519 0.826 0.565 CB 1.372 26 residues pruned to eliminate duplicates Z: 12 5.391 1.495 0.478 0.430 0.818 0.545 CB 0.967 Z: 10 7.414 1.672 0.172 0.480 1.000 0.778 CB 1.287 9 residues pruned to eliminate duplicates Z: 43 24.034 1.942 0.646 0.448 0.905 0.595 CB 1.352 43 residues pruned to eliminate duplicates Z: 23 17.674 1.740 0.949 0.626 0.955 0.682 CB 1.034 23 residues pruned to eliminate duplicates Z: 16 24.751 1.900 0.703 0.875 1.000 0.933 CB 1.436 16 residues pruned to eliminate duplicates Z: 9 13.189 1.783 0.832 0.804 1.000 0.625 CB 1.095 Z: 14 15.514 1.768 0.376 0.861 1.000 0.769 CB 1.300 14 residues pruned to eliminate duplicates Z: 13 19.555 1.990 0.582 0.861 0.917 0.833 CB 1.437 13 residues pruned to eliminate duplicates Z: 15 39.086 2.183 0.995 0.937 1.000 0.714 CA 1.670 15 residues pruned to eliminate duplicates Z: 13 15.101 1.880 0.350 0.919 0.917 0.833 CB 1.321 13 residues pruned to eliminate duplicates Z: 12 15.496 1.827 0.600 0.861 0.909 0.727 CA 1.292 Z: 12 15.700 2.020 0.699 0.484 1.000 0.545 CA 1.401 10 residues pruned to eliminate duplicates Z: 9 5.673 1.652 0.421 0.887 0.875 0.750 CB 0.704 Z: 12 29.329 2.077 1.014 0.909 1.000 0.636 CB 1.500 15 residues pruned to eliminate duplicates Z: 26 22.067 1.793 0.708 0.781 0.880 0.640 CB 1.279 25 residues pruned to eliminate duplicates Z: 13 19.216 1.982 0.738 0.883 0.917 0.667 CB 1.270 13 residues pruned to eliminate duplicates Z: 21 11.748 1.784 0.382 0.403 0.800 0.650 CB 1.474 21 residues pruned to eliminate duplicates Z: 9 14.111 1.708 0.588 0.870 1.000 0.750 CB 1.343 8 residues pruned to eliminate duplicates Z: 15 6.623 1.843 0.149 0.348 0.786 0.429 CB 1.255 15 residues pruned to eliminate duplicates Z: 12 5.569 1.650 0.213 0.481 0.909 0.545 CB 0.941 11 residues pruned to eliminate duplicates Z: 9 6.869 1.625 0.531 0.412 0.875 0.500 CB 1.223 Z: 6 3.592 1.853 0.017 0.485 0.800 0.600 CB 1.080 Z: 15 30.897 1.963 1.098 0.926 1.000 0.786 CB 1.406 16 residues pruned to eliminate duplicates Z: 14 15.958 1.898 0.459 0.867 0.923 0.692 CB 1.267 14 residues pruned to eliminate duplicates Z: 6 7.013 1.652 0.692 0.679 0.800 0.800 CA 1.190 Z: 14 19.785 1.943 0.712 0.907 1.000 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 11 18.741 1.860 0.658 0.895 1.000 0.500 CB 1.378 12 residues pruned to eliminate duplicates Z: 8 7.345 1.672 0.481 0.623 0.714 0.571 CA 1.398 Z: 17 16.406 1.793 0.340 0.865 0.938 0.750 CA 1.334 17 residues pruned to eliminate duplicates Z: 19 34.133 2.035 0.864 0.831 1.000 0.778 CB 1.594 20 residues pruned to eliminate duplicates Z: 19 12.662 1.857 0.620 0.411 0.889 0.556 CB 1.225 9 residues pruned to eliminate duplicates Z: 14 16.724 1.872 0.554 0.874 0.846 0.615 CB 1.371 14 residues pruned to eliminate duplicates Z: 67 27.993 1.887 0.750 0.427 0.879 0.515 CB 1.282 86 residues pruned to eliminate duplicates Z: 10 7.032 1.658 0.245 0.455 0.889 0.333 CB 1.337 Z: 12 7.841 1.757 0.285 0.459 0.818 0.636 CA 1.333 8 residues pruned to eliminate duplicates Z: 28 35.781 2.045 0.657 0.840 0.963 0.741 CA 1.575 28 residues pruned to eliminate duplicates Z: 20 25.770 1.920 0.691 0.829 0.947 0.632 CB 1.447 20 residues pruned to eliminate duplicates Z: 7 5.122 1.532 0.411 0.865 1.000 1.000 CB 0.708 6 residues pruned to eliminate duplicates Z: 6 3.190 1.699 0.020 0.430 0.800 0.600 CB 1.106 7 residues pruned to eliminate duplicates Z: 6 5.385 1.777 0.283 0.463 0.800 0.800 CB 1.371 Z: 27 21.103 1.897 0.780 0.605 0.885 0.538 CB 1.255 20 residues pruned to eliminate duplicates Z: 27 12.078 1.719 0.445 0.490 0.846 0.500 CB 1.139 27 residues pruned to eliminate duplicates Z: 15 27.560 1.939 0.952 0.896 1.000 0.500 CB 1.394 15 residues pruned to eliminate duplicates Z: 21 18.470 1.969 0.599 0.610 0.850 0.600 CB 1.389 22 residues pruned to eliminate duplicates Z: 12 14.238 1.838 0.526 0.860 0.909 0.909 CA 1.238 12 residues pruned to eliminate duplicates Z: 12 17.440 2.020 0.467 0.902 1.000 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 9 7.325 1.774 0.560 0.646 0.875 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 6 8.238 1.752 0.746 0.841 1.000 0.800 CB 0.898 Z: 16 32.956 2.103 0.896 0.865 1.000 0.733 CA 1.564 16 residues pruned to eliminate duplicates Z: 14 10.211 1.679 0.683 0.643 0.846 0.538 CB 1.036 Z: 23 11.874 1.774 0.687 0.307 0.864 0.591 CB 1.214 Z: 15 34.591 2.168 0.825 0.923 1.000 0.929 CA 1.642 15 residues pruned to eliminate duplicates Z: 16 20.389 1.904 0.432 0.876 1.000 0.933 CB 1.403 16 residues pruned to eliminate duplicates Z: 14 14.689 1.930 0.139 0.905 1.000 0.769 CB 1.318 14 residues pruned to eliminate duplicates Z: 34 23.363 1.836 0.619 0.539 1.000 0.545 CB 1.316 34 residues pruned to eliminate duplicates Z: 11 19.209 1.774 0.897 0.905 1.000 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 28 14.112 1.595 0.745 0.541 0.963 0.630 CB 0.973 Z: 23 23.519 1.801 0.749 0.847 0.909 0.727 CB 1.300 23 residues pruned to eliminate duplicates Z: 36 33.857 1.971 0.509 0.831 0.971 0.771 CA 1.488 36 residues pruned to eliminate duplicates Z: 16 20.234 1.879 0.410 0.881 1.000 0.800 CA 1.428 16 residues pruned to eliminate duplicates Z: 28 11.664 1.850 0.299 0.421 0.852 0.556 CB 1.191 28 residues pruned to eliminate duplicates Z: 15 25.642 1.942 0.928 0.894 0.929 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 12 13.055 1.701 0.485 0.838 1.000 0.727 CA 1.165 12 residues pruned to eliminate duplicates Z: 12 14.182 1.746 0.574 0.813 1.000 0.818 CA 1.185 12 residues pruned to eliminate duplicates Z: 9 5.501 1.671 0.428 0.354 0.750 0.500 CA 1.272 7 residues pruned to eliminate duplicates Z: 7 3.074 1.889 -0.402 0.654 0.833 0.833 CB 1.156 Z: 12 20.334 1.779 0.906 0.866 1.000 0.636 CA 1.323 11 residues pruned to eliminate duplicates Z: 14 13.762 1.532 0.845 0.847 1.000 0.538 CA 1.003 14 residues pruned to eliminate duplicates Z: 12 11.140 1.696 0.255 0.862 0.909 0.636 CA 1.274 12 residues pruned to eliminate duplicates Z: 13 23.779 1.981 0.717 0.860 1.000 0.583 CA 1.485 13 residues pruned to eliminate duplicates Z: 15 19.193 1.919 0.592 0.830 0.929 0.643 CB 1.360 15 residues pruned to eliminate duplicates Z: 12 10.733 1.688 0.564 0.455 0.909 0.636 CA 1.411 12 residues pruned to eliminate duplicates Z: 29 27.547 1.900 0.860 0.619 0.929 0.571 CB 1.417 29 residues pruned to eliminate duplicates Z: 13 12.034 1.626 0.662 0.895 1.000 0.917 CB 0.922 6 residues pruned to eliminate duplicates Z: 20 17.432 1.791 0.498 0.530 1.000 0.684 CA 1.447 20 residues pruned to eliminate duplicates 6 0.825 1.224 -0.104 0.488 0.600 0.400 CB 0.568 ? Z: 9 2.720 1.392 0.164 0.313 0.625 0.625 C 1.169 Z: 7 3.901 1.633 0.037 0.536 1.000 0.833 CB 0.907 4 residues pruned to eliminate duplicates Z: 8 6.906 1.462 0.864 0.756 0.714 0.429 CB 1.067 8 residues pruned to eliminate duplicates Z: 14 8.272 1.883 0.369 0.241 0.846 0.538 CB 1.418 18 residues pruned to eliminate duplicates Z: 39 23.607 1.965 0.642 0.487 0.921 0.658 CB 1.306 46 residues pruned to eliminate duplicates Z: 7 11.020 1.523 0.946 0.682 1.000 0.667 CB 1.284 9 residues pruned to eliminate duplicates Z: 12 20.727 1.946 0.760 0.824 1.000 0.636 CA 1.378 12 residues pruned to eliminate duplicates Z: 14 15.076 1.867 0.543 0.903 0.923 0.538 CB 1.121 14 residues pruned to eliminate duplicates Z: 11 6.232 1.748 0.525 0.615 0.800 0.600 CB 0.829 11 residues pruned to eliminate duplicates Z: 26 22.423 1.744 0.793 0.841 0.960 0.480 CB 1.114 26 residues pruned to eliminate duplicates Z: 29 22.498 1.721 0.647 0.742 0.929 0.679 CB 1.301 29 residues pruned to eliminate duplicates Z: 20 13.422 1.750 0.590 0.460 0.895 0.684 CA 1.288 20 residues pruned to eliminate duplicates Z: 11 13.338 1.622 0.698 0.868 1.000 0.700 CB 1.120 Z: 7 5.249 1.689 1.000 0.404 0.667 0.333 CB 1.052 Z: 9 8.312 1.657 0.674 0.592 1.000 0.875 CB 0.970 Z: 12 11.293 1.585 0.667 0.808 1.000 0.818 CB 0.985 12 residues pruned to eliminate duplicates Z: 12 18.704 1.745 0.802 0.898 1.000 0.545 CA 1.283 12 residues pruned to eliminate duplicates Z: 8 10.503 1.697 0.543 0.780 1.000 0.571 CB 1.184 7 residues pruned to eliminate duplicates Z: 10 8.233 1.680 0.241 0.484 1.000 0.778 CB 1.338 11 residues pruned to eliminate duplicates Z: 6 3.127 1.912 -0.165 0.656 0.800 0.800 CB 0.947 Z: 8 5.290 1.551 0.244 0.635 0.857 0.857 CB 1.064 12 residues pruned to eliminate duplicates Z: 15 22.701 1.770 0.825 0.859 1.000 0.643 N 1.382 15 residues pruned to eliminate duplicates Z: 10 11.005 1.745 0.522 0.795 0.889 0.556 CB 1.200 10 residues pruned to eliminate duplicates Z: 8 19.693 1.907 1.049 0.771 1.000 0.857 CA 1.499 8 residues pruned to eliminate duplicates Z: 10 3.791 1.585 0.357 0.347 0.889 0.667 CB 0.780 Z: 22 13.595 1.777 0.795 0.383 0.952 0.667 CB 1.106 66 residues pruned to eliminate duplicates Z: 14 13.073 1.859 0.542 0.887 0.923 0.769 CB 0.988 14 residues pruned to eliminate duplicates Z: 6 7.129 1.590 0.293 0.765 1.000 0.800 CA 1.225 6 residues pruned to eliminate duplicates Z: 11 7.281 1.606 0.726 0.367 0.800 0.500 N 1.197 11 residues pruned to eliminate duplicates Z: 11 9.514 1.588 0.846 0.611 1.000 0.800 CB 0.924 9 residues pruned to eliminate duplicates Z: 7 8.675 2.020 0.614 0.532 0.833 0.500 CA 1.263 8 residues pruned to eliminate duplicates Z: 10 6.867 1.684 0.396 0.402 0.778 0.667 CA 1.388 Z: 7 5.108 1.566 0.187 0.518 0.833 0.500 O 1.322 7 residues pruned to eliminate duplicates Z: 48 30.083 1.928 0.765 0.490 0.957 0.596 CB 1.361 48 residues pruned to eliminate duplicates Z: 34 41.778 2.067 0.818 0.807 0.970 0.727 CB 1.526 34 residues pruned to eliminate duplicates Z: 8 5.334 1.473 0.359 0.447 1.000 0.857 CB 1.063 6 residues pruned to eliminate duplicates Z: 8 2.675 1.524 0.207 0.385 0.714 0.571 CB 0.869 Z: 9 4.338 1.560 0.962 0.306 0.625 0.375 CB 0.995 Z: 12 14.011 1.775 0.483 0.873 1.000 1.000 CA 1.169 Z: 7 3.860 1.404 0.608 0.579 1.000 0.500 CB 0.647 Z: 7 3.240 1.581 0.436 0.228 1.000 0.667 CB 0.800 Z: 6 7.287 1.512 0.528 0.872 1.000 0.800 CA 1.028 Z: 13 11.241 1.419 0.687 0.866 1.000 0.833 CA 0.992 13 residues pruned to eliminate duplicates Z: 9 10.457 1.675 0.814 0.904 1.000 0.875 CB 0.866 9 residues pruned to eliminate duplicates Z: 10 20.633 1.916 1.255 0.803 1.000 0.889 CB 1.222 8 residues pruned to eliminate duplicates Z: 6 6.344 1.707 0.276 0.845 0.800 0.800 N 1.211 6 residues pruned to eliminate duplicates Z: 11 9.095 1.617 0.489 0.829 0.900 0.600 CB 0.998 11 residues pruned to eliminate duplicates Z: 8 9.068 1.989 0.487 0.509 0.857 0.714 CB 1.340 8 residues pruned to eliminate duplicates Z: 10 7.050 1.699 0.590 0.298 0.778 0.556 O 1.400 6 residues pruned to eliminate duplicates Z: 12 5.210 1.494 0.637 0.403 0.727 0.455 CB 0.978 Z: 6 4.161 1.592 0.734 0.369 0.800 0.400 CB 0.970 Z: 49 27.101 1.927 0.681 0.424 0.938 0.688 CB 1.395 49 residues pruned to eliminate duplicates Z: 14 15.652 1.880 0.602 0.744 0.846 0.538 CA 1.369 14 residues pruned to eliminate duplicates Z: 9 3.950 1.545 0.250 0.500 0.875 0.625 CB 0.826 9 residues pruned to eliminate duplicates Z: 9 8.079 1.518 0.659 0.729 0.750 0.125 CB 1.231 Z: 17 16.538 1.889 0.592 0.698 0.812 0.688 CB 1.412 17 residues pruned to eliminate duplicates Z: 8 10.654 1.695 0.530 0.795 0.857 0.714 CA 1.399 15 residues pruned to eliminate duplicates Z: 26 22.625 1.795 0.713 0.781 0.880 0.640 CB 1.306 26 residues pruned to eliminate duplicates Z: 6 5.854 1.631 0.088 0.856 1.000 0.800 CB 1.088 6 residues pruned to eliminate duplicates Z: 10 6.254 1.590 0.281 0.860 0.889 0.889 CB 0.847 10 residues pruned to eliminate duplicates Z: 58 29.305 1.964 0.561 0.518 0.895 0.579 CB 1.390 58 residues pruned to eliminate duplicates Z: 25 20.445 1.948 0.662 0.561 0.917 0.750 CB 1.326 12 residues pruned to eliminate duplicates Z: 15 42.535 2.169 1.202 0.921 1.000 0.643 CA 1.675 15 residues pruned to eliminate duplicates Z: 10 3.341 1.351 0.013 0.394 0.889 0.444 N 1.024 Z: 8 7.267 1.588 0.577 0.537 0.857 0.857 N 1.233 8 residues pruned to eliminate duplicates Z: 14 19.259 1.789 0.819 0.878 1.000 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 25 25.266 1.928 0.856 0.594 0.958 0.625 CB 1.375 25 residues pruned to eliminate duplicates Z: 10 9.967 1.704 0.427 0.726 0.889 0.333 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 3.166 1.333 0.782 0.791 1.000 0.600 CA 0.462 6 residues pruned to eliminate duplicates Z: 11 8.895 1.665 0.536 0.767 0.800 0.700 CB 1.086 11 residues pruned to eliminate duplicates 7 1.520 1.217 0.142 0.271 0.667 0.333 N 0.869 ? Z: 6 3.857 1.417 0.267 0.740 0.800 0.600 CB 0.969 Z: 25 18.989 1.952 0.607 0.584 0.875 0.542 CB 1.303 35 residues pruned to eliminate duplicates Z: 7 2.656 1.467 0.401 0.376 0.667 0.500 CB 0.903 7 residues pruned to eliminate duplicates Z: 16 12.196 1.830 0.635 0.418 0.933 0.600 CB 1.229 8 residues pruned to eliminate duplicates Z: 13 18.218 1.914 0.673 0.859 0.917 0.750 CA 1.318 13 residues pruned to eliminate duplicates Z: 22 24.515 1.853 0.717 0.765 1.000 0.571 CB 1.329 22 residues pruned to eliminate duplicates Z: 8 7.160 1.573 0.960 0.802 0.714 0.571 CB 0.944 8 residues pruned to eliminate duplicates Z: 7 6.579 1.564 0.667 0.528 0.833 0.500 O 1.202 Z: 25 35.793 2.083 0.718 0.824 1.000 0.750 CB 1.542 25 residues pruned to eliminate duplicates Z: 9 6.853 1.638 0.269 0.537 1.000 0.750 CB 1.124 9 residues pruned to eliminate duplicates Z: 29 23.151 1.949 0.483 0.601 0.964 0.607 CB 1.426 29 residues pruned to eliminate duplicates Z: 13 8.327 1.748 0.432 0.346 0.833 0.667 CA 1.363 13 residues pruned to eliminate duplicates Z: 10 4.120 1.346 0.721 0.378 0.889 0.333 CB 0.760 10 residues pruned to eliminate duplicates Z: 8 2.082 1.237 0.766 0.322 0.714 0.429 CB 0.613 Z: 8 4.316 1.437 0.509 0.667 0.857 0.714 CA 0.752 6 1.851 1.435 0.710 0.427 0.800 0.400 CB 0.455 ? Z: 8 7.118 1.755 0.200 0.479 1.000 0.857 CB 1.305 5 residues pruned to eliminate duplicates Z: 9 9.545 1.663 0.643 0.905 1.000 0.750 CB 0.879 10 residues pruned to eliminate duplicates Z: 13 10.138 1.579 0.707 0.922 1.000 0.917 CB 0.764 13 residues pruned to eliminate duplicates Z: 23 16.417 1.705 0.447 0.809 0.909 0.682 CB 1.192 23 residues pruned to eliminate duplicates Z: 6 2.960 1.151 0.332 0.690 0.800 0.600 N 0.907 Z: 6 2.660 1.518 0.246 0.297 0.800 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 12 8.626 1.466 0.378 0.856 1.000 0.727 CB 0.950 12 residues pruned to eliminate duplicates Z: 6 7.004 1.581 0.685 0.682 1.000 0.800 CA 0.995 Z: 14 9.977 1.640 0.737 0.810 1.000 0.615 CB 0.742 14 residues pruned to eliminate duplicates Z: 8 8.881 1.618 0.819 0.826 0.857 0.571 CB 1.003 8 residues pruned to eliminate duplicates Z: 7 3.123 1.580 0.483 0.228 0.833 0.500 CB 0.898 Z: 8 6.504 1.595 0.187 0.842 1.000 0.857 CB 0.968 8 residues pruned to eliminate duplicates Z: 8 10.545 1.625 0.797 0.491 1.000 0.571 CB 1.377 8 residues pruned to eliminate duplicates Z: 18 9.078 1.788 0.657 0.287 0.824 0.588 CB 1.147 15 residues pruned to eliminate duplicates Z: 11 10.296 1.582 0.328 0.880 1.000 0.900 CB 1.123 11 residues pruned to eliminate duplicates Z: 11 17.809 1.960 0.964 0.622 1.000 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 11.344 1.845 0.925 0.486 0.818 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 19.171 1.929 0.822 0.836 0.900 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 8 10.217 1.633 0.767 0.896 1.000 0.857 CB 0.959 8 residues pruned to eliminate duplicates Z: 35 21.801 1.925 0.478 0.486 0.941 0.559 CB 1.416 35 residues pruned to eliminate duplicates Z: 6 5.368 1.987 0.289 0.473 0.800 0.400 CA 1.204 6 residues pruned to eliminate duplicates Z: 16 9.535 1.762 0.616 0.285 0.867 0.400 CB 1.272 16 residues pruned to eliminate duplicates Z: 9 3.478 1.648 0.183 0.406 0.625 0.625 CB 1.113 Z: 10 5.613 1.454 0.623 0.489 0.778 0.333 CB 1.030 Z: 30 14.191 1.662 0.382 0.510 0.862 0.621 CB 1.318 40 residues pruned to eliminate duplicates Z: 25 11.006 1.527 0.666 0.564 1.000 0.542 CB 0.830 29 residues pruned to eliminate duplicates Z: 9 3.511 1.594 0.297 0.430 0.625 0.375 CB 1.032 Z: 10 4.936 1.617 0.085 0.527 0.889 0.667 CB 1.026 8 residues pruned to eliminate duplicates Z: 35 26.854 1.897 0.771 0.546 0.912 0.647 CA 1.438 35 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 26 B: 20 C: 13 D: 11 E: 19 F: 89 G: 8 H: 6 I: 45 J: 36 K: 6 L: 26 CC for partial structure against native data = 38.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.439, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.622, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.626, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1520 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 374 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 18.098 1.914 0.494 0.815 1.000 0.786 CA 1.287 B: 13 21.115 1.991 0.500 0.884 0.917 0.833 CB 1.609 C: 17 29.432 2.269 0.544 0.837 0.938 0.938 CA 1.676 D: 28 43.121 2.223 0.860 0.822 0.926 0.667 CA 1.639 30 residues pruned to eliminate duplicates E: 14 31.090 2.304 0.716 0.933 0.923 0.615 CA 1.649 14 residues pruned to eliminate duplicates F: 11 28.750 2.165 1.494 0.695 0.900 0.800 CB 1.565 G: 11 18.065 2.078 1.075 0.655 0.800 0.800 CA 1.434 11 residues pruned to eliminate duplicates H: 24 15.679 2.090 0.460 0.340 0.826 0.522 CA 1.544 I: 29 33.434 2.074 0.549 0.844 1.000 0.750 CA 1.463 29 residues pruned to eliminate duplicates J: 16 34.145 2.284 0.753 0.872 1.000 0.667 CA 1.605 16 residues pruned to eliminate duplicates K: 15 19.225 1.904 0.601 0.924 0.929 0.714 CA 1.275 15 residues pruned to eliminate duplicates L: 14 22.445 1.987 0.689 0.915 1.000 0.923 CA 1.310 15 residues pruned to eliminate duplicates M: 16 23.471 2.269 0.327 0.874 1.000 0.933 CA 1.465 16 residues pruned to eliminate duplicates N: 45 20.207 1.985 0.560 0.345 0.818 0.477 CB 1.423 41 residues pruned to eliminate duplicates O: 16 39.805 2.328 0.967 0.891 1.000 0.733 CA 1.614 16 residues pruned to eliminate duplicates P: 21 27.376 2.007 0.744 0.820 0.950 0.700 CA 1.395 13 residues pruned to eliminate duplicates Q: 16 15.693 1.915 0.609 0.389 0.933 0.467 CB 1.584 19 residues pruned to eliminate duplicates R: 34 29.651 2.117 0.536 0.528 1.000 0.636 CA 1.545 S: 13 20.637 2.011 0.704 0.921 0.917 0.833 CA 1.334 13 residues pruned to eliminate duplicates T: 25 11.596 1.868 0.514 0.263 0.792 0.375 CA 1.385 25 residues pruned to eliminate duplicates U: 8 8.931 1.935 0.050 0.635 1.000 0.857 CB 1.465 V: 72 35.164 2.089 0.530 0.451 0.915 0.563 CB 1.500 34 residues pruned to eliminate duplicates W: 26 14.273 1.983 0.505 0.366 0.760 0.520 CA 1.453 26 residues pruned to eliminate duplicates X: 14 22.215 2.085 0.479 0.908 1.000 0.846 CA 1.418 14 residues pruned to eliminate duplicates Y: 13 17.572 1.964 0.554 0.872 0.917 0.667 CA 1.322 13 residues pruned to eliminate duplicates Z: 15 40.304 2.337 1.202 0.906 0.929 0.857 CA 1.603 15 residues pruned to eliminate duplicates Z: 12 16.739 2.051 1.179 0.423 0.909 0.818 CB 1.346 12 residues pruned to eliminate duplicates Z: 7 18.179 2.180 0.918 0.555 1.000 1.000 CA 1.682 Z: 13 21.767 2.024 0.531 0.896 1.000 0.750 CA 1.453 13 residues pruned to eliminate duplicates Z: 16 43.510 2.309 1.055 0.893 1.000 0.533 CA 1.699 16 residues pruned to eliminate duplicates Z: 12 18.653 2.122 1.207 0.585 0.818 0.545 CB 1.352 Z: 12 22.081 2.029 0.623 0.886 1.000 0.636 CA 1.458 12 residues pruned to eliminate duplicates Z: 10 5.429 1.680 -0.047 0.712 1.000 0.778 CB 0.933 8 residues pruned to eliminate duplicates Z: 12 21.684 2.149 1.069 0.583 1.000 0.545 CB 1.358 12 residues pruned to eliminate duplicates Z: 16 36.980 2.288 0.965 0.875 1.000 0.800 CA 1.545 16 residues pruned to eliminate duplicates Z: 16 41.840 2.276 1.236 0.856 0.933 0.333 CA 1.678 16 residues pruned to eliminate duplicates Z: 15 23.292 1.898 0.875 0.886 1.000 0.786 CA 1.262 15 residues pruned to eliminate duplicates Z: 20 27.197 2.032 0.651 0.861 0.947 0.737 CA 1.442 20 residues pruned to eliminate duplicates Z: 35 44.616 2.221 0.717 0.810 0.971 0.735 CA 1.577 36 residues pruned to eliminate duplicates Z: 13 15.469 1.704 0.554 0.893 0.917 0.833 CA 1.320 Z: 14 24.531 2.027 0.727 0.913 1.000 0.692 CB 1.375 13 residues pruned to eliminate duplicates Z: 12 19.347 1.924 0.665 0.876 1.000 0.455 CA 1.324 12 residues pruned to eliminate duplicates Z: 14 22.323 2.031 0.740 0.906 0.923 0.846 CB 1.350 14 residues pruned to eliminate duplicates Z: 64 35.470 2.048 0.675 0.489 0.889 0.651 CB 1.482 64 residues pruned to eliminate duplicates Z: 24 15.431 2.080 0.677 0.322 0.826 0.478 CA 1.358 24 residues pruned to eliminate duplicates Z: 14 21.441 2.008 0.564 0.908 1.000 0.846 CA 1.345 14 residues pruned to eliminate duplicates Z: 14 25.537 2.020 0.832 0.933 1.000 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 10 17.562 2.217 0.983 0.604 0.889 0.667 CB 1.357 10 residues pruned to eliminate duplicates Z: 14 18.433 2.017 0.330 0.917 1.000 0.846 CA 1.345 14 residues pruned to eliminate duplicates Z: 12 22.628 2.158 0.419 0.928 1.000 1.000 CA 1.560 12 residues pruned to eliminate duplicates Z: 26 20.141 1.801 0.445 0.821 0.920 0.720 CB 1.273 Z: 16 32.030 2.278 0.633 0.866 1.000 0.733 CA 1.627 16 residues pruned to eliminate duplicates Z: 25 19.213 2.039 0.478 0.408 0.917 0.583 CA 1.564 24 residues pruned to eliminate duplicates Z: 6 5.949 1.905 0.045 0.724 1.000 0.800 CB 1.092 Z: 12 21.896 2.000 0.662 0.862 1.000 0.818 CA 1.459 12 residues pruned to eliminate duplicates Z: 13 17.462 2.134 0.279 0.925 1.000 0.917 CA 1.296 13 residues pruned to eliminate duplicates Z: 13 7.595 1.656 0.402 0.461 0.917 0.667 CB 1.072 Z: 26 18.968 2.005 0.639 0.412 1.000 0.640 CB 1.266 26 residues pruned to eliminate duplicates Z: 94 39.239 2.014 0.607 0.485 0.914 0.581 CB 1.396 84 residues pruned to eliminate duplicates Z: 35 45.008 2.180 0.825 0.819 0.941 0.853 CA 1.564 34 residues pruned to eliminate duplicates Z: 7 7.887 1.535 0.622 0.622 1.000 0.667 N 1.152 9 residues pruned to eliminate duplicates Z: 14 17.649 2.016 0.428 0.900 1.000 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 14 20.358 2.027 0.446 0.936 1.000 1.000 CA 1.341 14 residues pruned to eliminate duplicates Z: 9 8.238 1.774 0.247 0.674 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 16 26.424 2.310 0.413 0.906 1.000 1.000 CA 1.487 16 residues pruned to eliminate duplicates Z: 29 34.461 2.140 0.557 0.817 0.964 0.821 CA 1.539 29 residues pruned to eliminate duplicates Z: 25 22.905 1.837 0.665 0.781 0.958 0.625 CB 1.246 26 residues pruned to eliminate duplicates Z: 17 18.554 1.846 0.400 0.765 1.000 0.625 CA 1.419 17 residues pruned to eliminate duplicates Z: 14 27.311 2.042 0.916 0.903 1.000 0.769 CA 1.380 14 residues pruned to eliminate duplicates Z: 10 9.704 1.704 0.590 0.508 0.889 0.889 CA 1.332 Z: 6 3.308 1.585 -0.089 0.804 0.800 0.600 CB 0.982 6 residues pruned to eliminate duplicates Z: 10 9.480 1.713 0.769 0.874 0.889 0.556 CB 0.854 Z: 13 18.337 1.999 0.802 0.931 0.917 0.750 CB 1.121 13 residues pruned to eliminate duplicates Z: 12 22.679 2.019 0.724 0.862 1.000 0.818 CA 1.442 12 residues pruned to eliminate duplicates Z: 25 21.196 1.818 0.774 0.835 0.917 0.542 CB 1.096 24 residues pruned to eliminate duplicates Z: 10 9.739 2.061 0.144 0.801 1.000 0.889 CA 1.058 10 residues pruned to eliminate duplicates Z: 70 37.238 2.076 0.655 0.450 0.928 0.623 CB 1.480 70 residues pruned to eliminate duplicates Z: 36 39.797 2.146 0.717 0.774 0.943 0.714 CA 1.520 36 residues pruned to eliminate duplicates Z: 15 40.401 2.307 1.050 0.902 1.000 0.714 CA 1.629 15 residues pruned to eliminate duplicates Z: 16 19.915 1.953 0.529 0.830 0.933 0.800 CB 1.387 16 residues pruned to eliminate duplicates Z: 25 20.041 1.874 0.462 0.827 0.917 0.708 CB 1.228 25 residues pruned to eliminate duplicates Z: 16 19.402 1.912 0.538 0.796 0.867 0.733 CB 1.518 16 residues pruned to eliminate duplicates Z: 45 20.673 1.896 0.669 0.398 0.886 0.455 CB 1.238 44 residues pruned to eliminate duplicates Z: 9 4.549 1.619 0.460 0.297 0.875 0.625 N 0.976 Z: 19 12.419 1.940 0.427 0.417 0.833 0.556 CB 1.382 19 residues pruned to eliminate duplicates Z: 25 24.687 1.973 0.870 0.567 0.875 0.583 CB 1.462 28 residues pruned to eliminate duplicates Z: 16 26.692 1.917 0.891 0.887 1.000 0.733 CB 1.371 17 residues pruned to eliminate duplicates Z: 8 9.403 1.636 0.733 0.726 1.000 0.857 CA 1.022 8 residues pruned to eliminate duplicates Z: 45 26.709 1.975 0.488 0.469 0.909 0.568 CB 1.556 45 residues pruned to eliminate duplicates Z: 15 25.233 1.950 0.938 0.883 0.929 0.714 CA 1.390 15 residues pruned to eliminate duplicates Z: 27 41.578 2.232 0.787 0.843 0.962 0.654 CA 1.583 27 residues pruned to eliminate duplicates Z: 36 22.791 2.041 0.579 0.453 0.886 0.629 CB 1.416 36 residues pruned to eliminate duplicates Z: 13 17.590 1.963 0.596 0.901 0.833 0.667 CA 1.388 13 residues pruned to eliminate duplicates Z: 13 11.371 1.544 0.422 0.845 1.000 0.750 CA 1.111 13 residues pruned to eliminate duplicates Z: 9 9.480 1.622 0.505 0.818 0.875 0.500 CB 1.191 Z: 13 18.990 1.908 0.737 0.829 1.000 0.583 CA 1.245 13 residues pruned to eliminate duplicates Z: 18 10.034 1.894 0.390 0.447 0.765 0.471 CB 1.276 18 residues pruned to eliminate duplicates Z: 26 21.598 2.017 0.707 0.607 0.880 0.640 CB 1.288 26 residues pruned to eliminate duplicates Z: 23 15.342 2.050 0.412 0.371 0.864 0.455 CB 1.502 23 residues pruned to eliminate duplicates Z: 56 40.206 2.076 0.723 0.619 0.909 0.636 CB 1.489 92 residues pruned to eliminate duplicates Z: 14 9.616 1.915 0.352 0.460 0.846 0.538 CB 1.268 14 residues pruned to eliminate duplicates Z: 11 10.470 1.702 0.707 0.764 0.800 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 11.256 1.784 0.700 0.732 0.857 0.714 CB 1.328 Z: 26 19.017 1.821 0.350 0.783 0.960 0.720 CB 1.256 26 residues pruned to eliminate duplicates Z: 20 27.441 2.071 0.615 0.830 0.947 0.737 CB 1.494 Z: 11 18.240 2.054 0.471 0.871 0.900 0.700 CA 1.547 11 residues pruned to eliminate duplicates Z: 17 13.610 2.004 0.427 0.401 0.938 0.625 CA 1.409 17 residues pruned to eliminate duplicates Z: 13 16.745 1.875 0.572 0.839 1.000 0.833 CA 1.224 13 residues pruned to eliminate duplicates Z: 36 45.698 2.130 0.792 0.815 0.971 0.714 CA 1.584 20 residues pruned to eliminate duplicates Z: 19 19.745 1.840 0.516 0.766 1.000 0.667 CA 1.318 19 residues pruned to eliminate duplicates Z: 8 5.092 1.700 0.366 0.325 0.857 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 8 9.269 2.155 0.184 0.511 1.000 1.000 CB 1.359 8 residues pruned to eliminate duplicates Z: 83 38.803 2.058 0.608 0.478 0.927 0.659 CB 1.429 83 residues pruned to eliminate duplicates Z: 11 11.979 1.586 0.622 0.864 1.000 0.700 CB 1.080 11 residues pruned to eliminate duplicates Z: 14 20.549 2.016 0.411 0.900 1.000 0.692 CA 1.431 14 residues pruned to eliminate duplicates Z: 12 8.401 1.639 0.415 0.750 0.909 0.727 CB 0.961 12 residues pruned to eliminate duplicates Z: 25 18.293 1.844 0.294 0.852 0.917 0.750 CB 1.263 25 residues pruned to eliminate duplicates Z: 7 10.276 1.863 0.389 0.684 1.000 0.667 CA 1.369 7 residues pruned to eliminate duplicates Z: 12 17.476 1.996 0.475 0.841 0.909 0.727 CA 1.468 12 residues pruned to eliminate duplicates Z: 11 7.448 1.721 0.304 0.696 0.800 0.500 CB 1.098 11 residues pruned to eliminate duplicates Z: 13 7.518 1.491 0.769 0.339 0.833 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 14 23.079 2.017 0.915 0.843 0.923 0.769 CB 1.337 14 residues pruned to eliminate duplicates Z: 7 10.895 2.013 0.309 0.585 1.000 1.000 CA 1.555 Z: 11 8.244 1.800 0.120 0.554 0.900 0.500 CB 1.363 8 residues pruned to eliminate duplicates Z: 17 23.273 1.882 0.746 0.853 0.938 0.688 CB 1.396 17 residues pruned to eliminate duplicates Z: 66 34.638 2.081 0.482 0.486 0.954 0.692 CB 1.481 66 residues pruned to eliminate duplicates Z: 6 12.644 1.762 0.834 0.771 1.000 0.600 CB 1.377 6 residues pruned to eliminate duplicates Z: 21 15.351 1.789 0.907 0.562 0.900 0.650 CB 1.052 21 residues pruned to eliminate duplicates 7 1.481 1.645 -0.074 0.505 0.833 0.667 CB 0.474 ? Z: 7 6.862 1.532 0.394 0.608 1.000 0.500 CB 1.184 7 residues pruned to eliminate duplicates Z: 20 18.309 1.795 0.643 0.779 0.895 0.632 CB 1.245 20 residues pruned to eliminate duplicates Z: 8 7.190 1.919 0.244 0.597 0.857 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 16 20.183 1.904 0.590 0.829 0.933 0.733 CB 1.388 16 residues pruned to eliminate duplicates Z: 9 8.654 1.675 0.869 0.807 0.875 0.500 CB 0.855 8 residues pruned to eliminate duplicates Z: 38 20.068 1.909 0.482 0.407 0.919 0.514 CB 1.399 38 residues pruned to eliminate duplicates Z: 12 14.790 1.902 0.633 0.869 0.818 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 37 20.434 1.947 0.653 0.385 0.917 0.639 CB 1.304 37 residues pruned to eliminate duplicates Z: 9 10.954 1.855 0.605 0.828 0.750 0.625 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 6.525 1.811 0.253 0.853 1.000 0.800 CB 0.950 Z: 15 40.375 2.304 1.052 0.916 1.000 0.643 CA 1.612 16 residues pruned to eliminate duplicates Z: 8 5.816 1.754 0.531 0.312 0.857 0.286 N 1.177 Z: 11 7.515 1.615 0.640 0.532 0.800 0.600 CB 1.087 5 residues pruned to eliminate duplicates Z: 10 7.565 1.756 0.461 0.490 1.000 0.778 CB 0.994 10 residues pruned to eliminate duplicates Z: 16 41.391 2.276 1.052 0.919 1.000 0.800 CA 1.612 15 residues pruned to eliminate duplicates Z: 6 2.315 1.375 0.607 0.113 0.800 0.400 N 0.955 Z: 16 20.887 1.880 0.657 0.673 1.000 0.667 CA 1.476 16 residues pruned to eliminate duplicates Z: 29 15.083 1.961 0.416 0.482 0.821 0.571 CA 1.273 29 residues pruned to eliminate duplicates Z: 20 23.550 1.994 0.708 0.650 0.895 0.737 CA 1.541 20 residues pruned to eliminate duplicates Z: 14 10.636 1.745 0.436 0.423 1.000 0.385 CA 1.275 14 residues pruned to eliminate duplicates Z: 6 8.852 1.597 0.281 0.847 1.000 1.000 CB 1.436 6 residues pruned to eliminate duplicates Z: 8 10.655 1.781 0.474 0.838 1.000 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 9 8.786 1.631 0.676 0.847 1.000 0.750 CB 0.843 8 residues pruned to eliminate duplicates Z: 7 8.545 1.773 0.192 0.794 1.000 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 10.809 1.620 0.581 0.719 0.889 0.778 CB 1.298 9 residues pruned to eliminate duplicates Z: 48 27.958 2.028 0.699 0.432 0.894 0.596 CB 1.421 48 residues pruned to eliminate duplicates Z: 11 13.809 1.666 0.709 0.889 0.900 0.700 CA 1.227 11 residues pruned to eliminate duplicates Z: 13 9.005 1.746 0.096 0.516 0.917 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 6 5.382 1.684 0.624 0.458 0.800 0.400 O 1.148 6 residues pruned to eliminate duplicates Z: 11 18.981 2.013 1.166 0.715 0.900 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 40 21.207 1.978 0.496 0.469 0.846 0.564 CB 1.399 40 residues pruned to eliminate duplicates Z: 14 5.013 1.580 0.693 0.367 0.769 0.385 CB 0.780 Z: 8 5.106 1.458 0.650 0.478 0.857 0.571 CA 0.957 Z: 13 23.515 2.101 0.630 0.893 1.000 0.917 CA 1.423 13 residues pruned to eliminate duplicates Z: 12 12.017 1.531 0.508 0.801 1.000 0.636 CB 1.207 12 residues pruned to eliminate duplicates Z: 11 14.473 1.760 1.134 0.610 1.000 0.800 CB 1.098 13 residues pruned to eliminate duplicates Z: 16 5.694 1.663 0.089 0.477 0.800 0.467 CB 1.038 13 residues pruned to eliminate duplicates Z: 26 22.437 1.818 0.616 0.845 0.960 0.760 CB 1.182 26 residues pruned to eliminate duplicates Z: 19 17.144 1.989 0.770 0.459 0.889 0.444 CA 1.347 19 residues pruned to eliminate duplicates Z: 21 13.617 1.853 0.654 0.364 0.900 0.400 CB 1.277 21 residues pruned to eliminate duplicates Z: 17 12.212 1.926 0.537 0.452 0.812 0.500 CB 1.333 17 residues pruned to eliminate duplicates Z: 9 9.887 1.708 0.982 0.587 0.875 0.625 CB 1.086 Z: 14 24.869 2.028 0.937 0.903 0.923 0.692 CA 1.355 14 residues pruned to eliminate duplicates Z: 19 13.710 1.693 0.483 0.823 0.944 0.667 CB 1.030 19 residues pruned to eliminate duplicates Z: 6 6.959 1.502 0.802 0.752 1.000 0.800 CB 0.918 6 residues pruned to eliminate duplicates Z: 13 5.446 1.729 0.222 0.234 0.750 0.500 CA 1.352 13 residues pruned to eliminate duplicates Z: 13 29.768 2.154 0.927 0.904 1.000 0.750 CA 1.475 13 residues pruned to eliminate duplicates Z: 16 10.528 1.785 0.787 0.438 0.800 0.400 CB 1.136 10 residues pruned to eliminate duplicates Z: 14 8.627 1.613 0.312 0.903 1.000 0.846 CB 0.806 6 residues pruned to eliminate duplicates Z: 39 31.966 2.059 0.617 0.610 0.947 0.684 CA 1.481 39 residues pruned to eliminate duplicates Z: 9 8.684 1.618 0.620 0.624 0.875 0.500 CB 1.191 10 residues pruned to eliminate duplicates Z: 20 15.051 1.809 0.430 0.598 0.842 0.579 CA 1.444 19 residues pruned to eliminate duplicates Z: 10 4.639 1.840 0.317 0.152 0.778 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 13 24.721 2.139 0.968 0.895 0.917 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 8 10.294 1.888 0.406 0.693 0.857 0.714 CB 1.433 8 residues pruned to eliminate duplicates Z: 21 14.147 1.977 0.382 0.429 0.850 0.650 CB 1.466 21 residues pruned to eliminate duplicates Z: 12 9.574 1.741 0.680 0.877 0.909 0.545 CB 0.789 14 residues pruned to eliminate duplicates Z: 10 4.672 1.712 0.271 0.313 0.667 0.333 N 1.320 10 residues pruned to eliminate duplicates Z: 38 47.458 2.190 0.832 0.783 0.973 0.784 CA 1.558 36 residues pruned to eliminate duplicates Z: 22 16.457 2.022 0.169 0.559 0.952 0.762 CA 1.506 22 residues pruned to eliminate duplicates Z: 8 14.992 1.785 0.956 0.841 1.000 0.429 N 1.211 9 residues pruned to eliminate duplicates Z: 36 41.534 2.149 0.696 0.813 0.971 0.743 CA 1.510 36 residues pruned to eliminate duplicates Z: 12 28.783 2.162 0.962 0.904 1.000 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 16 5.896 1.670 0.419 0.158 0.800 0.333 CB 1.221 16 residues pruned to eliminate duplicates Z: 9 2.839 1.490 0.453 0.479 0.750 0.625 CB 0.632 Z: 9 11.656 1.871 0.289 0.871 1.000 0.625 CA 1.247 9 residues pruned to eliminate duplicates Z: 22 10.880 1.712 0.640 0.413 0.810 0.476 CB 1.144 22 residues pruned to eliminate duplicates Z: 7 3.157 1.713 0.559 0.433 0.833 0.500 CB 0.620 5 residues pruned to eliminate duplicates Z: 11 7.394 1.796 0.579 0.260 0.800 0.500 CB 1.356 11 residues pruned to eliminate duplicates Z: 19 13.990 1.879 0.931 0.450 0.722 0.389 CA 1.326 18 residues pruned to eliminate duplicates Z: 17 16.899 1.631 0.576 0.801 1.000 0.750 CB 1.263 19 residues pruned to eliminate duplicates Z: 7 5.455 1.615 0.829 0.885 1.000 0.833 CB 0.544 7 residues pruned to eliminate duplicates Z: 15 19.267 1.984 0.473 0.824 0.929 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 2.799 1.364 0.486 0.264 0.875 0.375 CB 0.730 Z: 6 10.341 1.568 0.612 0.768 1.000 0.400 N 1.443 6 residues pruned to eliminate duplicates Z: 7 3.902 1.222 0.432 0.664 0.833 0.667 CA 0.939 7 residues pruned to eliminate duplicates Z: 8 14.367 1.816 0.760 0.702 1.000 0.429 CB 1.414 9 residues pruned to eliminate duplicates Z: 9 10.624 1.750 0.732 0.919 1.000 1.000 CB 0.874 9 residues pruned to eliminate duplicates Z: 6 6.721 1.674 0.098 0.674 1.000 0.800 O 1.393 6 residues pruned to eliminate duplicates Z: 17 11.046 1.877 0.447 0.349 0.938 0.562 CA 1.277 17 residues pruned to eliminate duplicates Z: 10 5.317 1.649 0.345 0.543 0.667 0.556 CA 1.150 Z: 26 17.964 1.886 0.795 0.403 0.920 0.640 CA 1.279 26 residues pruned to eliminate duplicates Z: 7 3.754 1.309 0.884 0.402 0.667 0.667 CA 1.033 Z: 13 6.858 1.576 0.185 0.498 0.833 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 7 5.496 1.768 0.116 0.642 0.833 0.333 CB 1.195 7 residues pruned to eliminate duplicates Z: 34 38.955 2.195 0.535 0.833 1.000 0.788 CA 1.509 35 residues pruned to eliminate duplicates Z: 24 12.543 1.810 0.510 0.300 0.826 0.478 CA 1.448 24 residues pruned to eliminate duplicates Z: 6 2.828 1.670 0.711 0.100 0.600 0.400 N 1.229 6 residues pruned to eliminate duplicates Z: 10 12.253 1.771 0.674 0.670 1.000 0.889 CB 1.177 10 residues pruned to eliminate duplicates Z: 11 12.367 1.727 0.538 0.749 1.000 0.700 CB 1.179 10 residues pruned to eliminate duplicates Z: 29 20.726 1.984 0.404 0.520 0.964 0.714 CA 1.430 29 residues pruned to eliminate duplicates Z: 27 19.544 1.985 0.507 0.438 1.000 0.615 CB 1.365 27 residues pruned to eliminate duplicates Z: 10 8.389 1.637 0.878 0.547 0.889 0.778 CB 0.978 Z: 9 9.396 1.662 1.077 0.893 1.000 0.875 CB 0.691 9 residues pruned to eliminate duplicates Z: 13 8.026 1.679 0.376 0.869 1.000 0.833 CB 0.732 13 residues pruned to eliminate duplicates Z: 43 17.407 1.878 0.623 0.390 0.786 0.524 CB 1.261 43 residues pruned to eliminate duplicates Z: 26 20.951 2.040 0.433 0.587 0.920 0.800 CB 1.433 26 residues pruned to eliminate duplicates Z: 10 12.350 1.897 0.471 0.805 1.000 0.778 CA 1.131 10 residues pruned to eliminate duplicates Z: 25 23.542 1.856 0.614 0.870 1.000 0.708 CB 1.171 26 residues pruned to eliminate duplicates Z: 7 3.097 1.573 0.332 0.503 0.667 0.333 CB 0.903 7 residues pruned to eliminate duplicates Z: 8 3.308 1.773 0.489 0.343 0.571 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 70 38.599 2.043 0.639 0.473 0.957 0.580 CB 1.492 79 residues pruned to eliminate duplicates Z: 6 4.391 1.333 1.088 0.630 0.800 0.400 CB 0.781 Z: 9 7.244 1.663 0.485 0.525 1.000 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 13 14.513 1.668 0.374 0.919 1.000 0.917 CA 1.289 13 residues pruned to eliminate duplicates Z: 7 3.917 1.594 0.549 0.866 1.000 0.833 CB 0.474 7 residues pruned to eliminate duplicates Z: 9 4.663 1.527 0.356 0.433 1.000 0.625 CB 0.854 Z: 8 5.496 1.769 -0.059 0.634 0.857 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 21 18.050 1.814 0.430 0.701 1.000 0.650 CB 1.296 20 residues pruned to eliminate duplicates Z: 8 4.604 1.561 0.207 0.482 0.857 0.857 CB 1.097 Z: 15 22.815 1.924 0.591 0.887 1.000 0.786 CB 1.436 15 residues pruned to eliminate duplicates Z: 9 5.678 1.629 0.380 0.746 0.875 0.375 CB 0.819 9 residues pruned to eliminate duplicates Z: 7 2.930 1.516 0.148 0.399 0.833 0.667 CB 0.918 Z: 9 7.073 1.686 0.548 0.429 0.875 0.375 CB 1.179 9 residues pruned to eliminate duplicates 6 1.266 1.360 0.149 0.444 0.600 0.600 C 0.639 ? Z: 6 4.762 1.393 0.431 0.650 1.000 0.600 CA 0.929 Z: 20 27.926 2.016 0.721 0.852 0.947 0.684 CB 1.442 20 residues pruned to eliminate duplicates Z: 6 4.229 1.555 0.112 0.507 1.000 0.800 CB 1.086 Z: 27 14.475 1.891 0.555 0.536 0.923 0.615 CB 1.009 27 residues pruned to eliminate duplicates Z: 9 17.883 2.086 0.294 0.897 1.000 0.750 CA 1.676 9 residues pruned to eliminate duplicates Z: 14 13.986 2.084 0.013 0.737 1.000 0.846 CA 1.485 14 residues pruned to eliminate duplicates Z: 10 17.525 2.057 0.597 0.762 0.889 0.556 CB 1.585 10 residues pruned to eliminate duplicates Z: 8 3.081 1.475 0.065 0.513 0.857 0.571 CA 0.854 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 8.070 1.596 0.798 0.797 0.750 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 7 6.788 1.549 0.354 0.526 1.000 0.667 CB 1.288 6 residues pruned to eliminate duplicates Z: 27 20.104 1.762 0.391 0.862 0.923 0.846 CB 1.280 27 residues pruned to eliminate duplicates Z: 27 15.241 1.768 0.303 0.744 0.808 0.538 CB 1.292 27 residues pruned to eliminate duplicates Z: 11 10.587 1.631 0.237 0.908 1.000 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 11 9.760 1.604 0.434 0.859 0.900 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 27 22.156 1.829 0.444 0.771 1.000 0.692 CB 1.294 27 residues pruned to eliminate duplicates Z: 28 19.913 1.794 0.380 0.741 0.963 0.667 CB 1.295 28 residues pruned to eliminate duplicates Z: 27 23.219 1.838 0.473 0.783 1.000 0.654 CB 1.311 27 residues pruned to eliminate duplicates Z: 27 19.435 1.830 0.334 0.765 0.923 0.692 CA 1.337 27 residues pruned to eliminate duplicates Z: 28 19.682 1.801 0.318 0.796 0.926 0.815 CB 1.329 28 residues pruned to eliminate duplicates Z: 25 14.865 1.784 0.312 0.635 0.958 0.583 CB 1.192 25 residues pruned to eliminate duplicates Z: 27 19.279 1.804 0.263 0.794 0.962 0.654 CB 1.333 27 residues pruned to eliminate duplicates Z: 26 20.798 1.819 0.469 0.757 0.960 0.600 CB 1.289 26 residues pruned to eliminate duplicates Z: 27 23.948 1.831 0.565 0.762 1.000 0.808 CB 1.299 27 residues pruned to eliminate duplicates Z: 27 23.017 1.833 0.528 0.804 0.962 0.731 CB 1.286 27 residues pruned to eliminate duplicates Z: 27 25.729 1.847 0.637 0.770 1.000 0.731 CB 1.314 27 residues pruned to eliminate duplicates Z: 15 29.171 2.044 0.815 0.907 1.000 0.786 CB 1.494 16 residues pruned to eliminate duplicates Z: 26 24.230 1.853 0.613 0.847 0.960 0.800 CB 1.254 26 residues pruned to eliminate duplicates Z: 26 23.838 1.851 0.596 0.816 1.000 0.640 CB 1.226 26 residues pruned to eliminate duplicates Z: 26 22.645 1.844 0.645 0.807 0.920 0.600 CB 1.242 26 residues pruned to eliminate duplicates Z: 27 24.321 1.822 0.663 0.793 1.000 0.577 CB 1.217 27 residues pruned to eliminate duplicates Z: 26 24.522 1.862 0.603 0.811 1.000 0.680 CB 1.253 26 residues pruned to eliminate duplicates Z: 27 23.907 1.832 0.668 0.782 0.962 0.615 CB 1.244 27 residues pruned to eliminate duplicates Z: 8 9.114 1.675 0.877 0.659 1.000 0.857 CA 0.945 8 residues pruned to eliminate duplicates Z: 13 6.755 1.544 0.855 0.475 0.750 0.417 CB 0.931 12 residues pruned to eliminate duplicates Z: 15 7.628 1.644 0.296 0.614 0.929 0.643 CB 0.925 13 residues pruned to eliminate duplicates Z: 13 9.559 1.717 0.403 0.658 1.000 0.583 CB 0.990 13 residues pruned to eliminate duplicates Z: 8 4.599 1.739 0.515 0.289 0.714 0.143 CB 1.170 Z: 12 9.702 1.687 0.557 0.711 0.818 0.455 CB 1.124 22 residues pruned to eliminate duplicates Z: 11 9.385 1.712 0.426 0.770 0.900 0.500 CB 1.064 11 residues pruned to eliminate duplicates Z: 20 12.749 1.734 0.622 0.598 0.895 0.579 CB 1.059 19 residues pruned to eliminate duplicates Z: 12 11.993 1.710 0.816 0.770 0.818 0.636 CA 1.120 12 residues pruned to eliminate duplicates Z: 17 11.073 1.794 0.576 0.531 0.875 0.625 CB 1.086 17 residues pruned to eliminate duplicates Z: 21 12.970 1.684 0.663 0.632 0.950 0.600 CB 0.964 21 residues pruned to eliminate duplicates Z: 16 7.605 1.666 0.305 0.445 0.933 0.533 CB 1.024 16 residues pruned to eliminate duplicates Z: 7 3.991 1.415 0.623 0.491 0.833 0.333 CB 0.859 10 residues pruned to eliminate duplicates Z: 9 5.781 1.566 0.575 0.447 0.875 0.375 CA 1.000 9 residues pruned to eliminate duplicates Z: 20 9.948 1.666 0.360 0.409 0.947 0.526 CB 1.171 12 residues pruned to eliminate duplicates Z: 7 3.718 1.480 0.873 0.245 0.667 0.500 CB 1.103 7 residues pruned to eliminate duplicates Z: 11 12.284 1.775 0.765 0.584 1.000 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 12 10.566 1.752 0.719 0.553 0.909 0.818 CB 1.105 12 residues pruned to eliminate duplicates Z: 10 12.961 1.813 0.811 0.671 1.000 1.000 CB 1.124 10 residues pruned to eliminate duplicates Z: 12 10.336 1.769 0.756 0.534 0.909 0.818 CB 1.067 12 residues pruned to eliminate duplicates Z: 11 12.984 1.787 0.877 0.589 1.000 0.900 CB 1.124 11 residues pruned to eliminate duplicates Z: 13 8.051 1.650 0.640 0.483 0.917 0.667 CB 0.953 13 residues pruned to eliminate duplicates Z: 12 4.273 1.361 0.551 0.308 0.727 0.364 N 1.039 12 residues pruned to eliminate duplicates Z: 8 3.579 1.546 0.138 0.444 0.714 0.714 N 1.141 Z: 10 6.533 1.584 0.372 0.359 0.889 0.556 O 1.313 18 residues pruned to eliminate duplicates Z: 6 3.298 1.379 0.378 0.351 1.000 0.600 CA 0.912 Z: 16 16.745 1.709 0.408 0.713 1.000 0.600 CA 1.481 22 residues pruned to eliminate duplicates Z: 9 3.204 1.602 -0.020 0.393 0.750 0.625 CA 1.078 9 residues pruned to eliminate duplicates Z: 8 4.630 1.595 -0.049 0.436 1.000 0.714 N 1.233 8 residues pruned to eliminate duplicates Z: 16 10.767 1.626 0.305 0.648 0.933 0.733 CA 1.223 16 residues pruned to eliminate duplicates Z: 18 14.853 1.679 0.426 0.724 0.941 0.824 CB 1.306 18 residues pruned to eliminate duplicates Z: 15 18.811 1.751 0.513 0.817 1.000 0.857 CB 1.441 15 residues pruned to eliminate duplicates Z: 18 15.072 1.691 0.491 0.706 0.941 0.647 CB 1.278 18 residues pruned to eliminate duplicates Z: 17 17.887 1.693 0.661 0.726 0.938 0.750 CA 1.383 17 residues pruned to eliminate duplicates Z: 15 20.568 1.780 0.626 0.804 1.000 0.714 CB 1.457 16 residues pruned to eliminate duplicates Z: 11 12.701 1.726 0.535 0.820 0.800 0.600 CA 1.435 11 residues pruned to eliminate duplicates Z: 16 14.034 1.730 0.342 0.697 0.933 0.867 CA 1.396 15 residues pruned to eliminate duplicates Z: 13 11.867 1.668 0.264 0.829 1.000 0.583 CA 1.222 13 residues pruned to eliminate duplicates Z: 17 14.156 1.665 0.690 0.668 0.875 0.500 CA 1.231 18 residues pruned to eliminate duplicates Z: 35 39.023 2.164 0.580 0.823 0.971 0.735 CA 1.523 35 residues pruned to eliminate duplicates Z: 38 45.762 2.184 0.710 0.796 0.973 0.730 CA 1.599 38 residues pruned to eliminate duplicates Z: 37 46.334 2.192 0.780 0.768 1.000 0.806 CA 1.561 37 residues pruned to eliminate duplicates Z: 61 35.688 2.042 0.672 0.584 0.850 0.617 CB 1.465 61 residues pruned to eliminate duplicates Z: 52 40.843 2.060 0.719 0.663 0.902 0.627 CB 1.540 59 residues pruned to eliminate duplicates Z: 53 39.112 2.089 0.634 0.664 0.885 0.654 CB 1.543 53 residues pruned to eliminate duplicates Z: 43 43.942 2.139 0.851 0.688 0.905 0.667 CA 1.593 43 residues pruned to eliminate duplicates Z: 37 43.476 2.203 0.690 0.781 1.000 0.833 CA 1.519 37 residues pruned to eliminate duplicates Z: 37 45.361 2.199 0.816 0.765 0.972 0.778 CA 1.539 37 residues pruned to eliminate duplicates Z: 38 42.189 2.176 0.646 0.772 0.973 0.811 CA 1.565 38 residues pruned to eliminate duplicates Z: 37 42.519 2.203 0.683 0.781 0.972 0.833 CA 1.535 37 residues pruned to eliminate duplicates Z: 39 40.842 2.164 0.754 0.752 0.921 0.605 CA 1.514 39 residues pruned to eliminate duplicates Z: 56 35.875 2.069 0.630 0.612 0.873 0.582 CB 1.478 56 residues pruned to eliminate duplicates Z: 39 37.123 2.147 0.624 0.753 0.921 0.737 CA 1.497 39 residues pruned to eliminate duplicates Z: 38 41.257 2.215 0.646 0.769 0.946 0.730 CA 1.550 38 residues pruned to eliminate duplicates Z: 40 42.005 2.159 0.705 0.750 0.949 0.744 CA 1.541 40 residues pruned to eliminate duplicates Z: 66 45.241 2.143 0.586 0.676 0.954 0.692 CA 1.472 108 residues pruned to eliminate duplicates Z: 28 44.621 2.252 0.763 0.837 1.000 0.852 CA 1.618 28 residues pruned to eliminate duplicates Z: 49 38.913 2.139 0.584 0.697 0.938 0.771 CB 1.478 49 residues pruned to eliminate duplicates Z: 38 42.076 2.177 0.722 0.794 0.946 0.784 CA 1.508 38 residues pruned to eliminate duplicates Z: 38 43.047 2.203 0.696 0.774 0.973 0.730 CA 1.528 38 residues pruned to eliminate duplicates Z: 44 40.143 2.131 0.638 0.740 0.930 0.628 CA 1.521 52 residues pruned to eliminate duplicates Z: 39 42.709 2.170 0.711 0.752 0.947 0.632 CA 1.572 39 residues pruned to eliminate duplicates Z: 38 44.449 2.182 0.729 0.793 0.973 0.703 CA 1.539 38 residues pruned to eliminate duplicates Z: 38 44.614 2.194 0.701 0.808 0.973 0.757 CA 1.544 38 residues pruned to eliminate duplicates Z: 39 43.116 2.184 0.753 0.751 0.947 0.711 CA 1.541 39 residues pruned to eliminate duplicates Z: 39 43.743 2.160 0.772 0.779 0.947 0.605 CA 1.531 39 residues pruned to eliminate duplicates Z: 51 44.887 2.137 0.727 0.660 0.960 0.640 CB 1.545 36 residues pruned to eliminate duplicates Z: 28 40.570 2.234 0.785 0.829 0.926 0.704 CA 1.591 28 residues pruned to eliminate duplicates Z: 57 37.432 2.009 0.735 0.589 0.929 0.518 CA 1.420 64 residues pruned to eliminate duplicates Z: 39 45.290 2.171 0.786 0.781 0.947 0.632 CA 1.561 39 residues pruned to eliminate duplicates Z: 40 41.714 2.134 0.782 0.757 0.923 0.667 CA 1.514 40 residues pruned to eliminate duplicates Z: 78 49.411 2.083 0.669 0.637 0.935 0.662 CA 1.524 80 residues pruned to eliminate duplicates Z: 18 34.213 2.282 0.859 0.807 0.941 0.471 CA 1.590 18 residues pruned to eliminate duplicates Z: 53 41.217 2.099 0.675 0.643 0.923 0.654 CB 1.541 53 residues pruned to eliminate duplicates Z: 20 11.544 1.817 0.589 0.277 0.842 0.263 CA 1.401 20 residues pruned to eliminate duplicates Z: 66 46.037 2.122 0.648 0.665 0.969 0.662 CA 1.446 66 residues pruned to eliminate duplicates Z: 67 43.070 2.116 0.573 0.651 0.939 0.682 CA 1.473 67 residues pruned to eliminate duplicates Z: 33 24.285 2.068 0.644 0.353 0.938 0.562 CA 1.579 33 residues pruned to eliminate duplicates Z: 63 36.994 2.056 0.677 0.463 0.968 0.516 CB 1.463 63 residues pruned to eliminate duplicates Z: 52 32.868 2.086 0.711 0.440 0.922 0.510 CB 1.488 52 residues pruned to eliminate duplicates Z: 47 33.620 2.084 0.740 0.498 0.913 0.652 CB 1.500 47 residues pruned to eliminate duplicates Z: 29 31.806 2.141 0.712 0.587 1.000 0.679 CA 1.509 29 residues pruned to eliminate duplicates Z: 64 37.579 2.073 0.657 0.480 0.937 0.651 CB 1.501 64 residues pruned to eliminate duplicates Z: 36 27.518 2.100 0.588 0.508 0.914 0.657 CA 1.513 36 residues pruned to eliminate duplicates Z: 43 23.578 1.964 0.325 0.549 0.929 0.595 CB 1.435 56 residues pruned to eliminate duplicates Z: 68 36.112 2.035 0.687 0.489 0.910 0.537 CB 1.427 68 residues pruned to eliminate duplicates Z: 54 43.595 2.068 0.816 0.588 0.962 0.623 CB 1.524 110 residues pruned to eliminate duplicates Z: 8 9.140 1.971 0.601 0.426 0.857 0.286 CA 1.379 8 residues pruned to eliminate duplicates Z: 72 37.124 2.086 0.566 0.463 0.915 0.507 CA 1.529 72 residues pruned to eliminate duplicates Z: 31 25.935 2.090 0.567 0.533 1.000 0.567 CA 1.400 31 residues pruned to eliminate duplicates Z: 34 29.764 2.118 0.674 0.519 0.939 0.697 CA 1.526 34 residues pruned to eliminate duplicates Z: 47 31.942 2.078 0.557 0.493 0.957 0.674 CA 1.532 47 residues pruned to eliminate duplicates Z: 27 30.510 2.140 0.623 0.607 1.000 0.692 CA 1.555 27 residues pruned to eliminate duplicates Z: 67 38.228 2.107 0.642 0.487 0.909 0.530 CB 1.516 67 residues pruned to eliminate duplicates Z: 48 33.809 2.079 0.701 0.480 0.915 0.617 CB 1.555 48 residues pruned to eliminate duplicates Z: 64 41.850 2.110 0.734 0.517 0.968 0.698 CB 1.464 64 residues pruned to eliminate duplicates Z: 28 27.183 2.106 0.660 0.563 0.963 0.630 CA 1.462 28 residues pruned to eliminate duplicates Z: 72 33.876 1.990 0.599 0.424 0.944 0.493 CA 1.449 72 residues pruned to eliminate duplicates Z: 21 15.227 2.013 0.726 0.459 0.800 0.450 CB 1.277 21 residues pruned to eliminate duplicates Z: 37 30.542 2.090 0.767 0.489 0.917 0.528 CA 1.520 37 residues pruned to eliminate duplicates Z: 6 6.597 2.051 0.345 0.480 0.800 0.600 CA 1.365 6 residues pruned to eliminate duplicates Z: 20 13.746 1.927 0.800 0.379 0.842 0.421 CB 1.228 20 residues pruned to eliminate duplicates Z: 18 15.822 2.050 0.812 0.453 0.941 0.412 CB 1.151 18 residues pruned to eliminate duplicates Z: 79 47.671 2.114 0.767 0.510 0.962 0.641 CB 1.489 79 residues pruned to eliminate duplicates Z: 52 39.982 2.031 0.814 0.558 0.980 0.608 CB 1.464 52 residues pruned to eliminate duplicates Z: 21 23.044 1.959 0.992 0.697 0.950 0.750 CB 1.162 21 residues pruned to eliminate duplicates Z: 29 25.687 2.043 0.781 0.590 0.857 0.607 CB 1.428 29 residues pruned to eliminate duplicates Z: 23 31.728 2.137 1.228 0.633 0.818 0.636 CB 1.532 23 residues pruned to eliminate duplicates Z: 33 27.734 1.953 1.011 0.586 0.875 0.562 CB 1.314 33 residues pruned to eliminate duplicates Z: 16 8.605 1.901 0.438 0.285 0.800 0.400 CB 1.295 16 residues pruned to eliminate duplicates Z: 21 17.886 1.920 0.706 0.615 0.950 0.650 CB 1.153 21 residues pruned to eliminate duplicates Z: 132 58.175 2.084 0.688 0.541 0.931 0.611 CB 1.490 99 residues pruned to eliminate duplicates Z: 6 3.730 1.320 0.976 0.215 0.800 0.400 CA 1.119 Z: 7 11.294 1.886 1.315 0.454 0.833 0.667 CB 1.329 6 residues pruned to eliminate duplicates Z: 8 14.932 1.811 1.058 0.551 1.000 0.571 CA 1.440 7 residues pruned to eliminate duplicates Z: 6 4.870 1.616 0.766 0.442 0.800 0.600 CA 1.012 5 residues pruned to eliminate duplicates Z: 6 7.658 1.926 0.476 0.447 1.000 1.000 CA 1.272 6 residues pruned to eliminate duplicates Z: 6 2.524 1.232 1.032 0.476 1.000 0.600 N 0.462 Z: 8 12.865 1.797 0.525 0.812 1.000 0.571 CB 1.352 9 residues pruned to eliminate duplicates Z: 8 5.720 1.773 0.382 0.752 0.571 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 10 6.851 1.755 0.298 0.533 0.778 0.444 CB 1.248 10 residues pruned to eliminate duplicates Z: 8 7.002 1.836 0.475 0.685 0.714 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 13 4.991 1.504 0.428 0.417 0.750 0.417 CB 0.976 13 residues pruned to eliminate duplicates Z: 8 4.700 1.653 0.274 0.449 0.714 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 27 23.374 2.025 0.619 0.560 0.962 0.577 CB 1.373 Z: 15 27.298 2.032 0.813 0.837 1.000 0.857 CA 1.480 15 residues pruned to eliminate duplicates Z: 48 26.067 2.008 0.509 0.480 0.851 0.553 CA 1.506 28 residues pruned to eliminate duplicates Z: 14 23.968 2.025 0.674 0.870 1.000 0.462 CA 1.431 14 residues pruned to eliminate duplicates Z: 21 21.021 2.055 0.636 0.609 0.850 0.650 CB 1.483 21 residues pruned to eliminate duplicates Z: 27 19.617 1.998 0.555 0.484 0.885 0.423 CB 1.423 27 residues pruned to eliminate duplicates Z: 26 24.883 2.067 0.762 0.524 0.920 0.560 CB 1.450 26 residues pruned to eliminate duplicates Z: 27 22.325 2.068 0.700 0.566 0.923 0.500 CB 1.265 29 residues pruned to eliminate duplicates Z: 15 20.692 1.907 0.966 0.864 0.929 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 26 26.242 2.067 0.943 0.540 0.920 0.560 CB 1.367 26 residues pruned to eliminate duplicates Z: 27 24.487 1.906 0.877 0.552 0.923 0.462 CB 1.382 23 residues pruned to eliminate duplicates Z: 14 31.505 2.002 1.318 0.896 1.000 0.385 CA 1.349 14 residues pruned to eliminate duplicates Z: 25 24.392 2.010 1.006 0.589 0.917 0.417 CB 1.237 25 residues pruned to eliminate duplicates Z: 26 26.687 2.046 1.079 0.554 0.920 0.520 CB 1.294 26 residues pruned to eliminate duplicates Z: 44 28.646 1.985 0.746 0.467 0.860 0.535 CB 1.514 49 residues pruned to eliminate duplicates Z: 9 3.966 1.375 0.795 0.400 0.875 0.375 CB 0.721 9 residues pruned to eliminate duplicates Z: 48 32.220 2.039 0.674 0.524 0.915 0.553 CB 1.470 44 residues pruned to eliminate duplicates Z: 6 2.273 1.450 0.725 0.258 0.800 0.400 CA 0.671 6 residues pruned to eliminate duplicates Z: 33 23.043 2.017 0.741 0.340 0.938 0.531 CA 1.473 33 residues pruned to eliminate duplicates Z: 24 22.554 2.063 0.660 0.369 1.000 0.478 CA 1.580 24 residues pruned to eliminate duplicates Z: 6 9.884 2.098 0.613 0.285 1.000 0.600 CB 1.663 6 residues pruned to eliminate duplicates Z: 23 21.202 2.061 0.679 0.429 0.955 0.591 CA 1.474 23 residues pruned to eliminate duplicates Z: 14 9.092 1.984 0.408 0.272 0.846 0.462 CA 1.382 14 residues pruned to eliminate duplicates Z: 27 18.741 1.965 0.662 0.365 0.962 0.577 CA 1.354 27 residues pruned to eliminate duplicates Z: 24 14.431 2.055 0.368 0.313 0.870 0.348 CA 1.513 24 residues pruned to eliminate duplicates Z: 27 16.920 1.986 0.432 0.340 0.885 0.423 CA 1.570 27 residues pruned to eliminate duplicates Z: 26 15.163 2.011 0.384 0.310 0.880 0.480 CA 1.528 26 residues pruned to eliminate duplicates Z: 25 15.864 1.975 0.535 0.334 0.875 0.500 CA 1.463 25 residues pruned to eliminate duplicates Z: 25 19.104 2.028 0.594 0.350 0.958 0.458 CA 1.481 25 residues pruned to eliminate duplicates Z: 23 18.987 2.075 0.539 0.390 0.909 0.636 CA 1.567 23 residues pruned to eliminate duplicates Z: 17 13.434 2.030 0.454 0.419 0.875 0.625 CA 1.416 17 residues pruned to eliminate duplicates Z: 8 14.020 2.117 0.564 0.645 1.000 0.571 CA 1.398 8 residues pruned to eliminate duplicates Z: 20 12.431 2.019 0.428 0.396 0.842 0.474 CA 1.311 20 residues pruned to eliminate duplicates Z: 27 18.371 1.986 0.463 0.378 0.885 0.615 CA 1.597 27 residues pruned to eliminate duplicates Z: 20 10.387 1.885 0.486 0.314 0.789 0.526 CA 1.324 19 residues pruned to eliminate duplicates Z: 6 2.635 1.719 0.506 0.343 0.800 0.400 CA 0.675 Z: 7 5.856 1.731 0.720 0.343 0.833 0.500 CB 1.144 Z: 8 7.594 1.591 0.437 0.527 1.000 0.857 CA 1.221 8 residues pruned to eliminate duplicates Z: 65 38.373 2.141 0.513 0.470 0.969 0.641 CB 1.576 72 residues pruned to eliminate duplicates Z: 46 18.789 2.021 0.406 0.359 0.822 0.511 CB 1.396 46 residues pruned to eliminate duplicates Z: 24 8.128 1.853 0.223 0.224 0.826 0.435 CB 1.251 17 residues pruned to eliminate duplicates Z: 12 17.368 1.992 0.378 0.852 1.000 0.909 CA 1.412 12 residues pruned to eliminate duplicates Z: 66 33.884 2.059 0.566 0.471 0.892 0.615 CB 1.506 66 residues pruned to eliminate duplicates Z: 36 21.105 1.940 0.562 0.377 0.886 0.543 CB 1.516 36 residues pruned to eliminate duplicates Z: 62 38.833 2.135 0.560 0.504 0.951 0.656 CA 1.564 62 residues pruned to eliminate duplicates Z: 49 20.484 2.038 0.453 0.363 0.812 0.542 CB 1.424 49 residues pruned to eliminate duplicates Z: 51 19.229 1.966 0.549 0.326 0.820 0.400 CB 1.318 51 residues pruned to eliminate duplicates Z: 31 21.705 1.968 0.618 0.454 0.900 0.567 CB 1.450 31 residues pruned to eliminate duplicates Z: 20 23.945 2.132 0.656 0.533 0.947 0.474 CB 1.590 20 residues pruned to eliminate duplicates Z: 37 22.689 2.079 0.584 0.430 0.917 0.639 CB 1.347 37 residues pruned to eliminate duplicates Z: 21 19.652 1.981 0.762 0.558 0.800 0.400 CA 1.487 21 residues pruned to eliminate duplicates Z: 49 26.763 2.033 0.696 0.405 0.896 0.604 CB 1.381 49 residues pruned to eliminate duplicates Z: 70 32.352 2.052 0.519 0.429 0.913 0.609 CB 1.473 70 residues pruned to eliminate duplicates Z: 42 21.488 2.079 0.550 0.376 0.829 0.537 CB 1.433 42 residues pruned to eliminate duplicates Z: 34 20.074 2.072 0.490 0.440 0.818 0.545 CB 1.473 34 residues pruned to eliminate duplicates Z: 38 23.949 2.072 0.696 0.447 0.865 0.703 CB 1.368 38 residues pruned to eliminate duplicates Z: 37 20.475 2.063 0.449 0.426 0.861 0.611 CB 1.431 37 residues pruned to eliminate duplicates Z: 91 49.724 2.084 0.811 0.519 0.922 0.600 CB 1.478 95 residues pruned to eliminate duplicates Z: 7 3.989 1.393 0.697 0.470 0.833 0.333 CB 0.852 7 residues pruned to eliminate duplicates Z: 69 35.573 2.058 0.545 0.453 0.941 0.647 CB 1.512 69 residues pruned to eliminate duplicates Z: 40 23.772 1.893 0.738 0.461 0.974 0.590 CB 1.236 40 residues pruned to eliminate duplicates Z: 63 33.219 2.051 0.581 0.458 0.919 0.629 CB 1.476 63 residues pruned to eliminate duplicates Z: 42 19.366 1.954 0.745 0.357 0.805 0.537 CB 1.286 42 residues pruned to eliminate duplicates Z: 36 22.482 1.999 0.548 0.453 0.943 0.629 CB 1.367 36 residues pruned to eliminate duplicates Z: 63 36.822 2.079 0.634 0.488 0.968 0.694 CB 1.440 63 residues pruned to eliminate duplicates Z: 38 24.736 2.034 0.621 0.508 0.919 0.622 CB 1.332 38 residues pruned to eliminate duplicates Z: 19 11.200 1.861 0.632 0.363 0.889 0.389 CB 1.134 19 residues pruned to eliminate duplicates Z: 16 8.171 1.685 0.474 0.527 0.867 0.667 CB 0.954 16 residues pruned to eliminate duplicates Z: 21 22.791 1.949 0.973 0.652 0.950 0.650 CB 1.211 21 residues pruned to eliminate duplicates Z: 92 37.912 1.985 0.743 0.474 0.890 0.527 CB 1.325 92 residues pruned to eliminate duplicates Z: 8 5.647 1.608 1.031 0.776 0.857 0.857 CB 0.597 Z: 7 3.084 1.340 0.396 0.372 0.833 0.333 CA 0.927 Z: 6 6.153 1.424 0.320 0.700 1.000 0.600 CA 1.220 5 residues pruned to eliminate duplicates Z: 6 6.197 1.481 0.473 0.497 1.000 0.600 N 1.274 8 residues pruned to eliminate duplicates Z: 6 6.255 1.489 0.420 0.528 1.000 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 13 8.309 1.679 0.361 0.827 1.000 0.750 CB 0.791 12 residues pruned to eliminate duplicates Z: 7 4.784 1.680 0.311 0.628 1.000 0.167 CB 0.786 7 residues pruned to eliminate duplicates Z: 27 11.765 1.584 0.502 0.552 1.000 0.615 CB 0.922 22 residues pruned to eliminate duplicates Z: 8 8.625 1.746 0.354 0.858 1.000 0.857 CB 1.015 8 residues pruned to eliminate duplicates Z: 22 12.313 1.606 0.476 0.560 0.952 0.571 CB 1.123 22 residues pruned to eliminate duplicates Z: 16 6.545 1.506 0.380 0.513 0.933 0.600 CB 0.860 16 residues pruned to eliminate duplicates Z: 27 10.988 1.622 0.362 0.552 1.000 0.615 CB 0.927 27 residues pruned to eliminate duplicates Z: 26 10.844 1.613 0.401 0.570 0.960 0.600 CB 0.934 26 residues pruned to eliminate duplicates Z: 23 7.476 1.555 0.477 0.473 0.909 0.500 CB 0.784 13 residues pruned to eliminate duplicates Z: 8 5.963 1.538 0.562 0.862 0.857 0.857 CB 0.804 8 residues pruned to eliminate duplicates Z: 9 3.538 1.603 0.088 0.529 1.000 0.750 CB 0.697 9 residues pruned to eliminate duplicates Z: 9 4.473 1.603 0.152 0.546 1.000 0.875 CB 0.819 9 residues pruned to eliminate duplicates Z: 6 5.513 1.724 0.313 0.869 1.000 1.000 CB 0.795 6 residues pruned to eliminate duplicates 325 residues left after pruning, divided into chains as follows: A: 10 B: 26 C: 11 D: 8 E: 21 F: 16 G: 8 H: 49 I: 144 J: 7 K: 25 CC for partial structure against native data = 43.21 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.516, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.630, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.633, Connect. = 0.765 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.769 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1606 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 377 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 35.202 2.154 0.615 0.877 0.963 0.889 CA 1.468 B: 17 23.697 2.159 0.571 0.823 0.938 0.938 CA 1.408 17 residues pruned to eliminate duplicates C: 17 17.368 2.157 0.322 0.830 0.938 0.938 CA 1.221 17 residues pruned to eliminate duplicates D: 27 32.498 2.215 0.626 0.848 0.962 0.808 CA 1.365 27 residues pruned to eliminate duplicates E: 11 31.303 2.188 1.403 0.774 0.900 0.900 CA 1.642 F: 16 26.707 2.310 0.472 0.881 1.000 0.933 CA 1.468 16 residues pruned to eliminate duplicates G: 53 27.656 1.911 0.611 0.427 0.885 0.500 CB 1.519 H: 36 44.691 2.162 0.897 0.817 0.943 0.714 CA 1.484 28 residues pruned to eliminate duplicates I: 14 22.266 1.992 0.733 0.918 1.000 0.769 CB 1.262 J: 15 22.669 1.933 0.574 0.900 1.000 0.786 CA 1.423 15 residues pruned to eliminate duplicates K: 14 23.611 1.977 0.869 0.864 0.923 0.846 CB 1.408 14 residues pruned to eliminate duplicates L: 13 10.453 1.888 0.677 0.407 0.917 0.500 CA 1.146 13 residues pruned to eliminate duplicates M: 36 37.962 2.182 0.637 0.809 0.971 0.886 CA 1.414 36 residues pruned to eliminate duplicates N: 16 32.638 2.313 0.738 0.857 1.000 0.800 CA 1.546 16 residues pruned to eliminate duplicates O: 17 32.658 2.129 1.067 0.805 1.000 0.688 CA 1.422 17 residues pruned to eliminate duplicates P: 29 12.596 1.848 0.330 0.356 0.857 0.464 CA 1.320 29 residues pruned to eliminate duplicates Q: 13 16.121 2.011 0.818 0.519 0.917 0.500 CB 1.363 R: 15 22.113 1.897 0.809 0.875 0.929 0.714 CA 1.348 15 residues pruned to eliminate duplicates S: 20 13.220 2.067 0.397 0.274 0.895 0.526 CB 1.517 T: 15 17.366 1.896 0.585 0.846 0.929 0.786 CA 1.235 15 residues pruned to eliminate duplicates U: 14 25.862 1.996 0.848 0.915 1.000 0.692 CA 1.374 14 residues pruned to eliminate duplicates V: 30 14.147 1.911 0.304 0.387 0.897 0.379 CA 1.326 30 residues pruned to eliminate duplicates W: 16 38.055 2.230 1.205 0.850 1.000 0.333 CA 1.480 16 residues pruned to eliminate duplicates X: 13 15.013 2.083 1.022 0.416 0.833 0.583 CB 1.348 13 residues pruned to eliminate duplicates Y: 9 15.019 1.921 0.633 0.765 1.000 0.625 CA 1.338 Z: 15 26.634 1.958 0.940 0.849 1.000 0.714 CA 1.390 15 residues pruned to eliminate duplicates Z: 20 13.644 1.949 0.611 0.303 0.895 0.579 CA 1.387 Z: 16 39.974 2.325 0.996 0.870 1.000 0.667 CA 1.624 16 residues pruned to eliminate duplicates Z: 9 6.684 1.594 0.312 0.533 1.000 0.875 CA 1.094 Z: 28 15.095 1.909 0.782 0.342 0.815 0.556 CB 1.246 13 residues pruned to eliminate duplicates Z: 9 6.692 1.862 -0.223 0.716 1.000 0.875 CB 1.345 Z: 12 20.131 1.981 0.568 0.911 1.000 0.909 CA 1.384 5 residues pruned to eliminate duplicates Z: 67 39.624 2.104 0.608 0.498 0.955 0.576 CB 1.513 91 residues pruned to eliminate duplicates Z: 10 8.985 1.854 0.132 0.669 0.889 0.778 CB 1.374 9 residues pruned to eliminate duplicates Z: 14 24.629 2.034 0.674 0.920 1.000 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 16 26.610 2.271 0.619 0.869 1.000 0.800 CA 1.364 16 residues pruned to eliminate duplicates Z: 16 32.981 2.316 0.758 0.895 1.000 0.800 CA 1.499 16 residues pruned to eliminate duplicates Z: 21 18.235 1.901 0.808 0.632 0.950 0.700 CB 1.103 13 residues pruned to eliminate duplicates Z: 13 23.050 2.038 1.264 0.659 0.917 0.750 CB 1.357 Z: 10 7.494 1.766 -0.010 0.564 1.000 0.778 CA 1.344 Z: 36 34.408 2.169 0.505 0.822 0.971 0.886 CA 1.387 36 residues pruned to eliminate duplicates Z: 22 9.261 1.624 0.250 0.415 0.952 0.524 CB 1.142 10 residues pruned to eliminate duplicates Z: 6 7.786 1.988 0.218 0.690 1.000 0.800 CA 1.208 6 residues pruned to eliminate duplicates Z: 9 6.444 1.707 0.387 0.380 1.000 0.625 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 13.673 1.970 0.677 0.444 1.000 0.625 CA 1.550 Z: 11 26.419 2.133 0.797 0.924 1.000 0.800 CA 1.530 11 residues pruned to eliminate duplicates Z: 37 37.823 2.116 0.641 0.792 0.917 0.833 CA 1.533 37 residues pruned to eliminate duplicates Z: 9 5.966 1.624 0.295 0.745 0.750 0.375 CB 1.074 9 residues pruned to eliminate duplicates Z: 12 19.781 1.731 0.854 0.886 1.000 0.636 CB 1.341 Z: 28 15.598 1.883 0.416 0.333 0.926 0.444 CA 1.460 28 residues pruned to eliminate duplicates Z: 16 17.962 1.916 0.306 0.879 0.933 0.867 CB 1.441 Z: 35 44.582 2.185 0.792 0.804 0.941 0.706 CA 1.591 36 residues pruned to eliminate duplicates Z: 12 17.358 1.960 0.879 0.581 0.909 0.818 CA 1.445 12 residues pruned to eliminate duplicates Z: 13 20.096 2.020 0.551 0.900 1.000 0.917 CA 1.322 13 residues pruned to eliminate duplicates Z: 17 21.655 1.864 0.491 0.889 1.000 1.000 CB 1.402 16 residues pruned to eliminate duplicates Z: 15 26.162 2.021 0.812 0.891 0.929 0.429 CB 1.478 14 residues pruned to eliminate duplicates Z: 16 20.644 1.924 0.711 0.839 0.867 0.667 CA 1.395 16 residues pruned to eliminate duplicates Z: 10 6.836 1.699 0.428 0.741 0.889 0.667 CB 0.851 Z: 14 19.237 1.856 0.706 0.801 1.000 0.692 CA 1.295 14 residues pruned to eliminate duplicates Z: 17 16.054 1.895 0.162 0.867 0.938 0.812 CA 1.422 17 residues pruned to eliminate duplicates Z: 16 40.811 2.283 1.285 0.868 0.933 0.533 CA 1.583 16 residues pruned to eliminate duplicates Z: 26 21.396 2.074 0.523 0.542 0.880 0.640 CB 1.477 26 residues pruned to eliminate duplicates Z: 36 37.787 2.151 0.732 0.818 0.914 0.857 CA 1.423 36 residues pruned to eliminate duplicates Z: 15 15.652 1.969 0.281 0.917 1.000 0.786 CA 1.170 15 residues pruned to eliminate duplicates Z: 14 30.850 2.347 0.796 0.931 0.923 0.923 CA 1.537 14 residues pruned to eliminate duplicates Z: 51 30.539 2.016 0.535 0.469 0.980 0.560 CA 1.470 51 residues pruned to eliminate duplicates Z: 36 35.413 2.151 0.561 0.788 0.971 0.743 CA 1.425 36 residues pruned to eliminate duplicates Z: 26 16.109 2.011 0.353 0.420 0.920 0.520 CA 1.399 26 residues pruned to eliminate duplicates Z: 8 5.530 1.549 0.398 0.671 0.857 0.714 CB 0.962 Z: 26 15.943 2.016 0.490 0.423 0.840 0.360 CA 1.369 26 residues pruned to eliminate duplicates Z: 77 34.357 2.041 0.536 0.437 0.921 0.579 CB 1.457 77 residues pruned to eliminate duplicates Z: 7 3.947 1.587 0.562 0.633 0.500 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 11 14.456 1.719 0.545 0.906 0.900 0.700 CA 1.361 11 residues pruned to eliminate duplicates Z: 36 41.419 2.148 0.755 0.791 0.971 0.714 CA 1.481 36 residues pruned to eliminate duplicates Z: 14 20.757 2.017 0.422 0.904 1.000 0.769 CB 1.429 14 residues pruned to eliminate duplicates Z: 8 7.668 1.612 0.734 0.886 1.000 1.000 CB 0.748 6 residues pruned to eliminate duplicates Z: 8 11.140 1.827 0.693 0.509 1.000 0.857 CA 1.349 8 residues pruned to eliminate duplicates Z: 13 18.309 2.125 1.022 0.574 0.833 0.750 CB 1.375 13 residues pruned to eliminate duplicates Z: 12 21.221 2.012 1.462 0.618 0.909 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 28 38.390 2.144 0.657 0.847 0.963 0.815 CA 1.603 28 residues pruned to eliminate duplicates Z: 16 24.289 2.241 0.530 0.875 0.933 0.600 CA 1.426 16 residues pruned to eliminate duplicates Z: 24 16.635 2.000 0.467 0.362 0.913 0.391 CA 1.503 24 residues pruned to eliminate duplicates Z: 14 30.381 2.053 1.054 0.908 1.000 0.846 CA 1.418 14 residues pruned to eliminate duplicates Z: 58 23.748 2.021 0.536 0.393 0.842 0.561 CB 1.348 48 residues pruned to eliminate duplicates Z: 14 19.988 1.807 0.814 0.849 1.000 0.615 CA 1.254 14 residues pruned to eliminate duplicates Z: 11 10.871 1.722 0.444 0.777 0.800 0.600 CA 1.352 11 residues pruned to eliminate duplicates Z: 16 20.695 1.945 0.380 0.859 1.000 0.667 CA 1.465 16 residues pruned to eliminate duplicates Z: 15 23.919 1.987 0.580 0.903 1.000 0.857 CA 1.451 15 residues pruned to eliminate duplicates Z: 15 20.060 1.960 0.430 0.879 1.000 0.786 CA 1.388 15 residues pruned to eliminate duplicates Z: 15 25.148 1.986 0.991 0.860 0.929 0.500 CB 1.347 15 residues pruned to eliminate duplicates Z: 26 20.257 1.783 0.585 0.822 0.920 0.640 CB 1.178 24 residues pruned to eliminate duplicates Z: 13 8.772 2.026 0.171 0.344 0.833 0.583 N 1.517 13 residues pruned to eliminate duplicates Z: 7 6.759 1.432 0.706 0.822 0.833 0.833 N 1.025 7 residues pruned to eliminate duplicates Z: 6 6.729 2.061 0.231 0.420 1.000 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 12 7.550 1.478 0.603 0.514 0.909 0.818 CB 1.043 Z: 13 13.250 1.658 0.497 0.770 1.000 0.583 CB 1.214 10 residues pruned to eliminate duplicates Z: 40 23.080 2.038 0.615 0.428 0.872 0.487 CB 1.388 40 residues pruned to eliminate duplicates Z: 65 37.370 2.078 0.640 0.580 0.906 0.594 CB 1.400 65 residues pruned to eliminate duplicates Z: 12 15.986 1.979 0.536 0.819 0.909 0.727 CA 1.322 12 residues pruned to eliminate duplicates Z: 11 26.797 2.075 0.928 0.887 1.000 0.900 CA 1.527 11 residues pruned to eliminate duplicates Z: 20 25.033 2.053 0.634 0.764 0.947 0.526 CB 1.430 20 residues pruned to eliminate duplicates Z: 59 36.874 2.088 0.640 0.537 0.914 0.586 CA 1.492 59 residues pruned to eliminate duplicates Z: 39 22.422 2.045 0.498 0.454 0.895 0.632 CB 1.391 39 residues pruned to eliminate duplicates Z: 19 12.708 1.895 0.628 0.366 0.833 0.500 CB 1.345 19 residues pruned to eliminate duplicates Z: 9 8.468 1.797 0.216 0.528 1.000 0.750 O 1.333 9 residues pruned to eliminate duplicates Z: 12 21.011 2.038 0.579 0.909 1.000 0.909 CA 1.397 12 residues pruned to eliminate duplicates Z: 17 12.195 1.977 0.659 0.455 0.812 0.625 CB 1.199 17 residues pruned to eliminate duplicates Z: 16 20.063 1.923 0.526 0.842 1.000 0.733 CB 1.316 16 residues pruned to eliminate duplicates Z: 27 20.554 1.788 0.634 0.858 0.885 0.692 CB 1.149 26 residues pruned to eliminate duplicates Z: 12 18.542 1.896 0.634 0.812 1.000 0.909 CA 1.375 12 residues pruned to eliminate duplicates Z: 12 7.405 1.577 0.519 0.757 0.909 0.545 CB 0.816 12 residues pruned to eliminate duplicates Z: 12 10.868 1.723 0.360 0.798 0.909 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 16 13.361 1.882 0.038 0.848 0.933 0.733 CA 1.403 16 residues pruned to eliminate duplicates Z: 12 23.746 2.059 1.082 0.701 0.909 0.818 CB 1.529 12 residues pruned to eliminate duplicates Z: 27 19.651 1.762 0.489 0.827 0.923 0.808 CB 1.199 27 residues pruned to eliminate duplicates Z: 21 23.966 2.020 0.358 0.849 1.000 0.850 CA 1.447 21 residues pruned to eliminate duplicates Z: 16 21.583 1.952 0.405 0.893 1.000 0.867 CB 1.459 16 residues pruned to eliminate duplicates Z: 15 24.210 1.897 0.980 0.893 0.929 0.786 CA 1.332 15 residues pruned to eliminate duplicates Z: 6 7.692 1.653 0.244 0.886 1.000 1.000 CB 1.207 6 residues pruned to eliminate duplicates Z: 14 24.394 1.899 1.038 0.917 0.923 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 15 22.887 2.016 0.512 0.884 1.000 0.857 CA 1.450 15 residues pruned to eliminate duplicates Z: 14 26.036 1.974 1.220 0.882 0.846 0.385 CA 1.409 14 residues pruned to eliminate duplicates Z: 21 12.882 1.714 0.524 0.437 0.900 0.600 CA 1.308 20 residues pruned to eliminate duplicates Z: 47 43.179 2.153 0.690 0.700 0.957 0.630 CA 1.524 82 residues pruned to eliminate duplicates Z: 10 8.779 1.864 0.462 0.555 0.889 0.556 CB 1.145 10 residues pruned to eliminate duplicates Z: 38 25.645 2.061 0.683 0.416 0.919 0.459 CB 1.443 38 residues pruned to eliminate duplicates Z: 28 15.369 1.979 0.266 0.368 0.926 0.519 CB 1.469 28 residues pruned to eliminate duplicates Z: 11 24.784 2.127 1.460 0.594 0.900 0.800 CB 1.521 11 residues pruned to eliminate duplicates Z: 20 24.631 2.007 0.615 0.824 0.895 0.684 CB 1.472 Z: 13 15.427 1.505 0.740 0.855 1.000 0.750 N 1.255 13 residues pruned to eliminate duplicates Z: 13 11.816 1.654 0.511 0.772 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 14 14.812 1.854 0.549 0.845 0.923 0.692 CA 1.153 14 residues pruned to eliminate duplicates Z: 11 9.634 1.701 0.193 0.750 0.900 0.700 CB 1.335 11 residues pruned to eliminate duplicates Z: 6 5.984 1.650 0.909 0.576 0.800 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 8.468 1.419 0.720 0.807 1.000 0.600 CB 1.187 6 residues pruned to eliminate duplicates Z: 10 9.248 1.681 0.463 0.694 1.000 0.667 CB 1.049 12 residues pruned to eliminate duplicates Z: 17 15.515 1.678 0.456 0.715 1.000 0.875 CB 1.307 13 residues pruned to eliminate duplicates Z: 26 18.101 1.790 0.377 0.812 0.920 0.760 CB 1.217 26 residues pruned to eliminate duplicates Z: 6 5.336 1.757 0.140 0.619 0.800 0.400 O 1.330 Z: 66 49.984 2.120 0.724 0.677 0.923 0.615 CA 1.561 102 residues pruned to eliminate duplicates Z: 16 37.624 2.275 1.137 0.899 1.000 0.600 CA 1.428 16 residues pruned to eliminate duplicates Z: 11 4.926 1.599 0.187 0.408 0.700 0.200 CA 1.290 10 residues pruned to eliminate duplicates Z: 12 10.648 1.659 0.488 0.775 0.909 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 11 17.119 1.774 0.745 0.887 0.800 0.700 N 1.576 11 residues pruned to eliminate duplicates Z: 21 11.257 1.718 0.303 0.387 1.000 0.450 CB 1.268 21 residues pruned to eliminate duplicates Z: 55 28.959 2.027 0.631 0.388 0.926 0.556 CB 1.450 55 residues pruned to eliminate duplicates Z: 11 16.450 2.059 0.317 0.829 1.000 0.700 CA 1.444 Z: 8 9.449 2.018 0.397 0.514 1.000 1.000 CB 1.251 Z: 7 9.332 1.582 0.429 0.815 1.000 0.833 CB 1.282 Z: 6 4.404 1.464 0.244 0.846 1.000 0.600 C 0.804 Z: 25 30.285 2.052 0.958 0.648 0.875 0.750 CB 1.532 36 residues pruned to eliminate duplicates Z: 10 10.021 1.654 0.738 0.735 0.889 0.889 N 1.059 10 residues pruned to eliminate duplicates Z: 11 14.867 2.003 0.263 0.873 1.000 0.900 CB 1.353 11 residues pruned to eliminate duplicates Z: 25 11.456 1.819 0.395 0.309 0.833 0.500 CA 1.367 25 residues pruned to eliminate duplicates Z: 44 42.883 2.094 0.834 0.706 0.930 0.605 CA 1.518 44 residues pruned to eliminate duplicates Z: 10 5.218 1.435 0.807 0.237 0.889 0.444 CB 1.025 10 residues pruned to eliminate duplicates Z: 14 6.664 1.787 0.448 0.277 0.769 0.538 CB 1.195 Z: 12 21.980 2.072 1.114 0.695 0.818 0.818 CB 1.547 11 residues pruned to eliminate duplicates Z: 11 24.154 2.095 1.341 0.657 0.900 0.800 CA 1.496 13 residues pruned to eliminate duplicates Z: 6 11.093 1.901 0.539 0.807 1.000 1.000 CB 1.297 Z: 12 7.476 1.584 0.461 0.391 0.909 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 11 9.400 1.717 0.289 0.761 1.000 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 9 8.804 1.694 0.529 0.450 0.875 0.750 CA 1.447 9 residues pruned to eliminate duplicates Z: 65 40.193 2.113 0.616 0.497 0.953 0.656 CA 1.549 87 residues pruned to eliminate duplicates Z: 16 19.047 1.930 0.574 0.882 0.867 0.667 CB 1.352 16 residues pruned to eliminate duplicates Z: 35 13.080 1.909 0.493 0.343 0.765 0.353 CB 1.221 35 residues pruned to eliminate duplicates Z: 7 7.073 1.687 0.946 0.861 1.000 0.667 CB 0.646 Z: 6 6.269 1.514 0.474 0.799 1.000 0.600 N 0.967 6 residues pruned to eliminate duplicates Z: 21 11.235 1.843 0.553 0.339 0.750 0.450 CA 1.394 21 residues pruned to eliminate duplicates Z: 26 44.450 2.281 0.847 0.866 0.960 0.640 CA 1.609 26 residues pruned to eliminate duplicates Z: 27 15.540 1.987 0.317 0.401 0.846 0.615 CA 1.527 27 residues pruned to eliminate duplicates Z: 15 25.765 1.838 1.189 0.896 0.929 0.429 CB 1.320 15 residues pruned to eliminate duplicates Z: 6 3.134 1.607 0.389 0.434 0.600 0.400 N 1.121 6 residues pruned to eliminate duplicates Z: 13 14.187 1.572 0.838 0.845 0.833 0.500 CB 1.264 13 residues pruned to eliminate duplicates Z: 9 12.682 1.657 0.889 0.709 1.000 0.750 CB 1.185 Z: 14 21.148 2.025 0.420 0.903 1.000 0.692 CB 1.454 14 residues pruned to eliminate duplicates Z: 10 13.939 1.767 0.928 0.636 1.000 0.222 CB 1.201 9 residues pruned to eliminate duplicates Z: 10 8.350 1.627 0.355 0.538 0.889 0.444 CB 1.368 9 residues pruned to eliminate duplicates Z: 22 10.603 1.628 0.399 0.450 0.905 0.762 CB 1.183 22 residues pruned to eliminate duplicates Z: 8 9.867 1.751 0.586 0.882 1.000 1.000 CB 0.972 Z: 6 3.840 1.333 1.107 0.851 1.000 0.800 CA 0.453 Z: 9 7.837 1.640 0.439 0.529 0.875 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 14 11.109 1.803 1.103 0.430 0.769 0.462 CB 1.135 14 residues pruned to eliminate duplicates Z: 15 16.118 1.913 0.175 0.893 1.000 1.000 CB 1.376 15 residues pruned to eliminate duplicates Z: 7 7.556 1.837 0.470 0.672 0.833 0.667 CB 1.170 Z: 14 16.160 2.006 0.294 0.884 0.923 0.769 CA 1.352 14 residues pruned to eliminate duplicates Z: 15 29.174 1.931 1.184 0.928 1.000 0.929 CA 1.295 15 residues pruned to eliminate duplicates Z: 37 21.310 1.897 0.438 0.494 0.861 0.472 CA 1.521 37 residues pruned to eliminate duplicates Z: 39 22.014 1.981 0.443 0.485 0.921 0.579 CB 1.376 11 residues pruned to eliminate duplicates Z: 10 11.453 1.674 0.270 0.870 1.000 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 10 6.710 1.708 -0.016 0.575 1.000 0.667 CA 1.238 10 residues pruned to eliminate duplicates Z: 30 24.196 2.042 0.733 0.473 0.897 0.586 CB 1.455 33 residues pruned to eliminate duplicates Z: 12 18.111 1.732 0.583 0.879 1.000 0.727 CA 1.444 12 residues pruned to eliminate duplicates Z: 18 13.729 1.836 0.579 0.800 0.882 0.765 CB 1.001 18 residues pruned to eliminate duplicates Z: 34 24.391 2.094 0.452 0.531 0.909 0.697 CA 1.491 34 residues pruned to eliminate duplicates Z: 12 20.807 1.946 0.783 0.865 0.909 0.727 CA 1.457 12 residues pruned to eliminate duplicates Z: 18 17.454 1.797 0.585 0.829 1.000 0.647 CB 1.119 18 residues pruned to eliminate duplicates Z: 14 11.539 1.565 0.460 0.811 1.000 0.923 CB 1.069 13 residues pruned to eliminate duplicates Z: 14 22.580 1.890 0.772 0.875 1.000 0.769 CA 1.359 14 residues pruned to eliminate duplicates Z: 16 32.064 2.299 0.749 0.880 0.933 0.600 CA 1.598 16 residues pruned to eliminate duplicates Z: 38 46.934 2.175 0.886 0.763 0.973 0.676 CA 1.531 38 residues pruned to eliminate duplicates Z: 7 5.016 1.675 0.710 0.890 1.000 0.833 CB 0.515 7 residues pruned to eliminate duplicates Z: 13 10.939 1.718 0.869 0.590 0.833 0.667 CB 1.082 13 residues pruned to eliminate duplicates Z: 15 38.472 2.325 1.141 0.895 0.929 0.571 CA 1.594 15 residues pruned to eliminate duplicates Z: 10 9.852 1.591 0.629 0.762 0.889 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 12 7.334 1.760 0.375 0.349 0.727 0.364 CB 1.480 12 residues pruned to eliminate duplicates Z: 11 7.156 1.549 0.278 0.509 1.000 0.500 CB 1.133 6 1.041 1.415 -0.368 0.622 1.000 0.400 CB 0.464 ? Z: 7 3.303 1.285 0.171 0.822 0.833 0.833 CB 0.814 Z: 27 40.755 2.241 0.732 0.844 0.962 0.846 CA 1.594 27 residues pruned to eliminate duplicates Z: 10 8.292 1.562 0.418 0.729 0.889 0.778 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 5.668 1.738 0.530 0.425 0.714 0.714 N 1.218 Z: 42 46.834 2.098 0.856 0.763 0.927 0.610 CA 1.604 42 residues pruned to eliminate duplicates Z: 8 2.678 1.189 0.486 0.307 0.857 0.429 N 0.829 Z: 13 28.135 2.115 0.938 0.904 1.000 0.833 CB 1.411 13 residues pruned to eliminate duplicates Z: 11 9.860 1.707 0.593 0.772 1.000 0.700 CB 0.901 11 residues pruned to eliminate duplicates Z: 7 6.851 1.689 0.843 0.855 1.000 0.833 CB 0.663 7 residues pruned to eliminate duplicates Z: 12 18.621 1.737 0.858 0.848 0.909 0.818 N 1.419 12 residues pruned to eliminate duplicates Z: 6 6.479 1.554 0.165 0.712 1.000 0.800 N 1.320 6 residues pruned to eliminate duplicates Z: 8 6.879 1.659 0.479 0.639 0.857 0.714 N 1.086 8 residues pruned to eliminate duplicates Z: 8 5.598 1.701 0.172 0.722 0.714 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 26 17.229 1.897 0.574 0.402 0.880 0.440 CA 1.455 26 residues pruned to eliminate duplicates Z: 6 4.383 1.603 0.280 0.597 0.800 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 21 12.919 1.720 0.413 0.485 0.950 0.600 CB 1.270 21 residues pruned to eliminate duplicates Z: 11 11.993 1.703 0.622 0.726 0.900 0.800 CA 1.244 11 residues pruned to eliminate duplicates Z: 8 7.001 1.529 0.164 0.846 1.000 1.000 CA 1.104 8 residues pruned to eliminate duplicates Z: 9 11.357 1.711 0.593 0.772 1.000 1.000 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 8.778 1.672 0.424 0.749 1.000 1.000 N 1.044 9 residues pruned to eliminate duplicates Z: 6 3.103 1.847 0.094 0.528 0.800 0.600 CB 0.835 Z: 53 33.448 2.012 0.734 0.426 0.942 0.673 CB 1.524 95 residues pruned to eliminate duplicates Z: 18 17.583 1.853 0.560 0.623 0.882 0.706 CA 1.489 Z: 7 5.692 2.015 -0.080 0.716 0.833 0.667 CB 1.237 Z: 12 16.962 1.709 0.537 0.866 1.000 0.909 CA 1.426 13 residues pruned to eliminate duplicates Z: 13 19.298 2.047 0.886 0.559 0.917 0.583 CB 1.486 13 residues pruned to eliminate duplicates Z: 9 8.933 1.679 0.321 0.623 1.000 0.750 N 1.268 9 residues pruned to eliminate duplicates Z: 8 8.109 1.899 -0.112 0.743 1.000 0.857 CB 1.461 8 residues pruned to eliminate duplicates Z: 17 22.404 1.829 0.685 0.897 1.000 0.938 CB 1.301 17 residues pruned to eliminate duplicates Z: 10 10.064 1.624 0.409 0.881 1.000 1.000 CB 1.062 10 residues pruned to eliminate duplicates Z: 41 20.687 1.869 0.603 0.409 0.900 0.600 CB 1.335 62 residues pruned to eliminate duplicates Z: 6 4.908 1.405 0.381 0.627 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 15 11.208 1.649 0.677 0.451 0.929 0.571 CB 1.227 16 residues pruned to eliminate duplicates Z: 8 8.070 1.542 0.396 0.824 1.000 0.429 CB 1.070 8 residues pruned to eliminate duplicates Z: 8 4.620 1.585 0.403 0.588 0.857 0.714 CB 0.843 Z: 6 8.210 1.899 0.189 0.731 1.000 0.800 CB 1.322 6 residues pruned to eliminate duplicates Z: 26 14.030 1.858 0.406 0.405 0.880 0.520 CA 1.349 26 residues pruned to eliminate duplicates Z: 22 12.107 1.666 0.488 0.500 0.905 0.619 CB 1.177 22 residues pruned to eliminate duplicates Z: 9 9.120 1.431 1.015 0.683 1.000 0.625 N 0.945 Z: 12 18.417 1.701 0.777 0.873 1.000 0.545 CB 1.338 12 residues pruned to eliminate duplicates Z: 13 4.528 1.424 0.287 0.552 0.833 0.750 CB 0.814 10 residues pruned to eliminate duplicates Z: 13 10.501 1.894 0.452 0.375 1.000 0.500 CA 1.260 13 residues pruned to eliminate duplicates Z: 12 25.382 2.110 0.617 0.921 1.000 0.818 CB 1.579 12 residues pruned to eliminate duplicates Z: 11 8.227 1.800 0.429 0.478 0.900 0.500 CB 1.149 11 residues pruned to eliminate duplicates Z: 10 3.576 1.672 0.487 0.288 0.667 0.556 CB 0.912 10 residues pruned to eliminate duplicates Z: 7 5.212 1.746 0.547 0.372 0.833 0.500 O 1.085 8 residues pruned to eliminate duplicates Z: 8 17.053 2.006 0.694 0.810 1.000 0.857 CA 1.448 8 residues pruned to eliminate duplicates Z: 10 7.149 1.854 0.688 0.342 0.778 0.444 CB 1.163 10 residues pruned to eliminate duplicates Z: 8 7.744 1.715 0.436 0.604 1.000 0.714 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 4.470 1.424 0.434 0.435 0.714 0.571 O 1.239 8 residues pruned to eliminate duplicates Z: 11 17.223 1.703 0.639 0.936 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 9 5.808 1.570 0.649 0.402 0.750 0.000 CA 1.173 Z: 9 12.751 1.807 0.749 0.726 0.875 0.875 N 1.329 Using tripeptides from previous cycle as seeds Z: 6 2.329 1.319 0.612 0.227 0.800 0.200 CB 0.843 6 1.934 1.151 0.667 0.408 1.000 0.800 CA 0.497 ? Z: 6 4.824 1.468 0.641 0.490 1.000 0.800 CA 0.905 6 residues pruned to eliminate duplicates Z: 8 4.679 1.601 0.516 0.461 0.714 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 9 12.555 1.726 0.941 0.747 1.000 0.875 CB 1.063 12 residues pruned to eliminate duplicates Z: 10 10.159 1.569 0.562 0.787 1.000 0.778 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 6.314 1.664 0.437 0.485 1.000 0.800 CA 1.200 6 residues pruned to eliminate duplicates Z: 9 7.876 1.633 0.127 0.770 1.000 0.750 CB 1.191 9 residues pruned to eliminate duplicates Z: 11 7.688 1.575 0.326 0.811 0.900 0.800 CB 0.987 11 residues pruned to eliminate duplicates Z: 27 18.827 1.822 0.305 0.744 1.000 0.731 CB 1.249 27 residues pruned to eliminate duplicates Z: 7 7.741 1.661 0.227 0.851 1.000 0.833 CB 1.147 7 residues pruned to eliminate duplicates Z: 28 17.287 1.774 0.356 0.706 0.926 0.593 CB 1.239 28 residues pruned to eliminate duplicates Z: 26 19.765 1.815 0.369 0.769 1.000 0.760 CB 1.254 26 residues pruned to eliminate duplicates Z: 26 19.192 1.821 0.343 0.808 0.960 0.760 CB 1.250 26 residues pruned to eliminate duplicates Z: 27 17.939 1.822 0.238 0.761 1.000 0.731 CB 1.237 27 residues pruned to eliminate duplicates Z: 27 18.335 1.824 0.292 0.760 0.962 0.731 CB 1.260 27 residues pruned to eliminate duplicates Z: 27 19.946 1.820 0.348 0.746 1.000 0.731 CB 1.279 27 residues pruned to eliminate duplicates Z: 19 16.177 1.872 0.423 0.826 0.889 0.889 CB 1.215 19 residues pruned to eliminate duplicates Z: 28 18.042 1.758 0.422 0.767 0.889 0.630 CB 1.233 28 residues pruned to eliminate duplicates Z: 27 20.224 1.782 0.552 0.780 0.923 0.769 CB 1.214 28 residues pruned to eliminate duplicates Z: 27 21.549 1.790 0.516 0.867 0.923 0.731 CB 1.234 27 residues pruned to eliminate duplicates Z: 27 23.037 1.816 0.567 0.772 1.000 0.615 CB 1.248 27 residues pruned to eliminate duplicates Z: 19 17.211 1.826 0.543 0.757 0.944 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 18 19.843 1.893 0.640 0.750 1.000 0.647 CB 1.240 18 residues pruned to eliminate duplicates Z: 26 22.544 1.824 0.685 0.794 0.960 0.720 CB 1.181 26 residues pruned to eliminate duplicates Z: 19 18.274 1.836 0.750 0.754 0.944 0.556 CB 1.132 19 residues pruned to eliminate duplicates Z: 19 19.972 1.817 0.797 0.739 1.000 0.611 CB 1.163 19 residues pruned to eliminate duplicates Z: 27 21.532 1.805 0.528 0.770 1.000 0.577 CB 1.205 27 residues pruned to eliminate duplicates Z: 22 17.770 1.831 0.773 0.653 0.905 0.476 CB 1.145 22 residues pruned to eliminate duplicates Z: 10 7.469 1.630 0.452 0.615 0.889 0.556 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 3.442 1.577 0.528 0.389 1.000 0.500 CB 0.656 Z: 13 10.466 1.656 0.647 0.777 0.917 0.667 CB 0.947 13 residues pruned to eliminate duplicates Z: 10 9.036 1.821 0.390 0.742 0.889 0.889 CB 1.078 10 residues pruned to eliminate duplicates Z: 32 16.686 1.643 0.678 0.577 0.903 0.645 CB 1.117 43 residues pruned to eliminate duplicates Z: 11 10.792 1.710 0.554 0.760 1.000 0.500 CB 1.020 12 residues pruned to eliminate duplicates Z: 13 8.677 1.614 0.622 0.755 0.833 0.500 CB 0.914 12 residues pruned to eliminate duplicates Z: 13 12.761 1.680 0.520 0.810 1.000 0.583 CB 1.101 13 residues pruned to eliminate duplicates Z: 23 11.432 1.680 0.318 0.455 0.955 0.727 CB 1.208 23 residues pruned to eliminate duplicates Z: 22 13.435 1.711 0.482 0.473 0.952 0.571 CB 1.248 22 residues pruned to eliminate duplicates Z: 7 6.967 1.678 0.893 0.337 1.000 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 9 5.719 1.612 0.444 0.325 1.000 0.375 CB 1.053 9 residues pruned to eliminate duplicates Z: 15 5.035 1.561 0.217 0.274 0.929 0.357 CB 0.985 15 residues pruned to eliminate duplicates Z: 23 8.844 1.673 0.146 0.432 0.864 0.545 CB 1.222 23 residues pruned to eliminate duplicates Z: 21 13.819 1.744 0.493 0.461 0.950 0.600 CB 1.300 22 residues pruned to eliminate duplicates Z: 14 16.463 1.741 0.411 0.768 1.000 0.846 CA 1.466 14 residues pruned to eliminate duplicates Z: 18 12.568 1.635 0.464 0.611 0.882 0.588 N 1.300 18 residues pruned to eliminate duplicates Z: 16 15.268 1.739 0.496 0.701 0.933 0.667 CB 1.352 16 residues pruned to eliminate duplicates Z: 18 16.153 1.647 0.534 0.670 1.000 0.529 CA 1.326 18 residues pruned to eliminate duplicates Z: 17 19.087 1.726 0.701 0.702 1.000 0.688 CB 1.352 16 residues pruned to eliminate duplicates Z: 10 14.329 1.763 0.596 0.890 0.889 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 16 11.702 1.684 0.719 0.614 0.800 0.467 CB 1.171 16 residues pruned to eliminate duplicates Z: 17 18.254 1.749 0.669 0.710 0.938 0.688 CB 1.379 17 residues pruned to eliminate duplicates Z: 12 17.929 1.696 0.830 0.916 0.909 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 14 13.858 1.526 0.772 0.852 0.846 0.462 CB 1.243 14 residues pruned to eliminate duplicates Z: 13 19.055 1.679 0.762 0.856 1.000 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 9 5.595 1.434 0.725 0.319 0.875 0.500 N 1.116 9 residues pruned to eliminate duplicates Z: 9 8.343 1.764 0.275 0.657 1.000 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 10.414 1.767 0.466 0.785 1.000 0.714 CB 1.183 9 residues pruned to eliminate duplicates Z: 10 10.920 1.577 0.575 0.830 1.000 0.778 CB 1.102 8 residues pruned to eliminate duplicates Z: 10 10.460 1.561 0.732 0.742 1.000 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 10 8.515 1.536 0.433 0.778 1.000 0.667 CB 1.008 10 residues pruned to eliminate duplicates Z: 29 19.451 2.011 0.422 0.510 0.929 0.750 CB 1.371 29 residues pruned to eliminate duplicates Z: 26 25.212 2.043 0.632 0.555 0.960 0.720 CB 1.493 26 residues pruned to eliminate duplicates Z: 28 17.778 2.009 0.359 0.563 0.889 0.704 CB 1.326 28 residues pruned to eliminate duplicates Z: 24 22.420 2.044 0.540 0.577 0.913 0.696 CB 1.511 24 residues pruned to eliminate duplicates Z: 28 21.829 1.990 0.495 0.576 0.926 0.667 CB 1.417 28 residues pruned to eliminate duplicates Z: 23 21.157 2.028 0.606 0.612 0.864 0.818 CB 1.443 23 residues pruned to eliminate duplicates Z: 27 23.113 2.052 0.536 0.565 0.923 0.731 CB 1.463 27 residues pruned to eliminate duplicates Z: 19 21.363 2.097 0.485 0.686 0.944 0.778 CB 1.443 19 residues pruned to eliminate duplicates Z: 27 18.393 2.040 0.444 0.531 0.885 0.654 CB 1.343 27 residues pruned to eliminate duplicates Z: 28 24.199 2.071 0.663 0.535 0.926 0.630 CB 1.412 28 residues pruned to eliminate duplicates Z: 31 21.801 1.990 0.677 0.541 0.800 0.567 CB 1.432 31 residues pruned to eliminate duplicates Z: 27 25.113 2.011 0.836 0.549 0.885 0.692 CB 1.437 27 residues pruned to eliminate duplicates Z: 28 27.049 2.041 0.774 0.547 0.963 0.778 CB 1.426 28 residues pruned to eliminate duplicates Z: 28 23.706 2.046 0.659 0.542 0.963 0.593 CB 1.339 28 residues pruned to eliminate duplicates Z: 21 28.885 2.022 0.925 0.668 0.950 0.750 CB 1.496 21 residues pruned to eliminate duplicates Z: 28 21.130 2.007 0.754 0.494 0.889 0.556 CB 1.308 28 residues pruned to eliminate duplicates Z: 30 26.882 2.011 0.750 0.493 0.966 0.552 CB 1.478 30 residues pruned to eliminate duplicates Z: 49 31.042 1.967 0.710 0.471 0.958 0.542 CB 1.431 48 residues pruned to eliminate duplicates Z: 14 28.157 2.132 1.212 0.842 0.923 0.385 CB 1.337 14 residues pruned to eliminate duplicates Z: 28 22.363 1.981 0.823 0.573 0.889 0.481 CB 1.250 28 residues pruned to eliminate duplicates Z: 29 28.338 2.037 0.800 0.578 0.964 0.500 CB 1.405 29 residues pruned to eliminate duplicates Z: 28 27.135 2.060 0.842 0.581 0.926 0.667 CB 1.375 28 residues pruned to eliminate duplicates Z: 11 7.627 1.878 0.349 0.397 0.800 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 31 26.943 2.007 0.771 0.591 0.900 0.767 CB 1.409 31 residues pruned to eliminate duplicates Z: 26 18.147 2.051 0.397 0.414 0.920 0.520 CA 1.506 26 residues pruned to eliminate duplicates Z: 54 28.753 1.951 0.603 0.460 0.906 0.528 CA 1.452 53 residues pruned to eliminate duplicates Z: 6 3.939 1.511 0.226 0.303 1.000 0.800 CA 1.185 Z: 6 3.670 1.532 0.538 0.320 0.800 0.400 CA 1.061 6 residues pruned to eliminate duplicates Z: 24 13.714 2.029 0.332 0.320 0.870 0.391 CA 1.484 30 residues pruned to eliminate duplicates Z: 24 14.441 1.900 0.400 0.336 0.957 0.609 CA 1.416 24 residues pruned to eliminate duplicates Z: 26 17.163 1.991 0.430 0.378 0.880 0.520 CA 1.561 26 residues pruned to eliminate duplicates Z: 26 18.133 2.021 0.431 0.392 0.880 0.640 CA 1.597 26 residues pruned to eliminate duplicates Z: 49 26.266 2.000 0.556 0.415 0.896 0.542 CB 1.486 49 residues pruned to eliminate duplicates Z: 25 15.228 1.977 0.385 0.368 0.958 0.417 CA 1.366 25 residues pruned to eliminate duplicates Z: 34 14.068 1.897 0.329 0.298 0.879 0.515 CA 1.384 34 residues pruned to eliminate duplicates Z: 21 11.554 1.762 0.521 0.261 0.900 0.500 CA 1.408 21 residues pruned to eliminate duplicates Z: 35 16.170 1.864 0.565 0.281 0.853 0.471 CB 1.427 35 residues pruned to eliminate duplicates Z: 24 16.928 2.012 0.552 0.391 0.870 0.522 CA 1.460 24 residues pruned to eliminate duplicates Z: 27 12.579 1.937 0.394 0.319 0.808 0.385 CA 1.382 27 residues pruned to eliminate duplicates Z: 23 12.546 1.885 0.418 0.303 0.955 0.409 CA 1.306 23 residues pruned to eliminate duplicates Z: 49 24.730 1.960 0.597 0.399 0.875 0.458 CB 1.450 108 residues pruned to eliminate duplicates Z: 24 14.964 1.989 0.509 0.329 0.870 0.435 CA 1.442 Z: 7 5.361 1.732 0.536 0.410 1.000 0.500 CA 0.904 7 residues pruned to eliminate duplicates Z: 37 38.212 2.128 0.664 0.792 0.972 0.778 CA 1.432 37 residues pruned to eliminate duplicates Z: 12 13.000 1.796 0.921 0.585 0.727 0.364 CA 1.440 12 residues pruned to eliminate duplicates Z: 13 12.006 1.732 0.691 0.593 0.833 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 12 14.456 1.761 0.911 0.549 0.909 0.364 CA 1.358 12 residues pruned to eliminate duplicates Z: 44 36.127 2.155 0.584 0.721 0.884 0.674 CA 1.496 44 residues pruned to eliminate duplicates Z: 44 40.522 2.093 0.837 0.693 0.930 0.674 CA 1.449 44 residues pruned to eliminate duplicates Z: 44 38.499 2.147 0.627 0.737 0.930 0.674 CA 1.461 44 residues pruned to eliminate duplicates Z: 40 43.091 2.168 0.781 0.729 0.949 0.692 CA 1.532 40 residues pruned to eliminate duplicates Z: 51 38.862 2.099 0.592 0.659 0.960 0.640 CA 1.477 41 residues pruned to eliminate duplicates Z: 35 33.197 2.164 0.487 0.808 0.971 0.794 CA 1.393 35 residues pruned to eliminate duplicates Z: 41 35.595 2.144 0.618 0.724 0.900 0.725 CA 1.473 41 residues pruned to eliminate duplicates Z: 44 38.664 2.160 0.580 0.725 0.953 0.698 CA 1.480 44 residues pruned to eliminate duplicates Z: 39 44.608 2.190 0.740 0.763 0.974 0.763 CA 1.544 39 residues pruned to eliminate duplicates Z: 53 39.311 2.098 0.632 0.658 0.942 0.673 CB 1.459 53 residues pruned to eliminate duplicates Z: 29 31.028 2.214 0.636 0.779 0.929 0.821 CA 1.363 29 residues pruned to eliminate duplicates Z: 44 39.468 2.171 0.587 0.708 0.953 0.674 CA 1.516 44 residues pruned to eliminate duplicates Z: 80 44.846 2.075 0.580 0.596 0.924 0.620 CA 1.519 80 residues pruned to eliminate duplicates Z: 66 45.237 2.120 0.693 0.663 0.923 0.631 CA 1.456 66 residues pruned to eliminate duplicates Z: 55 38.821 2.113 0.568 0.627 0.926 0.685 CA 1.529 55 residues pruned to eliminate duplicates Z: 50 40.050 2.122 0.638 0.675 0.918 0.592 CB 1.525 50 residues pruned to eliminate duplicates Z: 62 39.884 2.093 0.649 0.609 0.885 0.639 CA 1.507 66 residues pruned to eliminate duplicates Z: 17 27.335 2.189 0.725 0.841 1.000 0.750 CA 1.350 17 residues pruned to eliminate duplicates Z: 49 42.857 2.152 0.751 0.671 0.938 0.604 CA 1.495 49 residues pruned to eliminate duplicates Z: 54 39.400 2.072 0.666 0.678 0.962 0.660 CA 1.383 54 residues pruned to eliminate duplicates Z: 54 40.615 2.131 0.555 0.670 0.962 0.679 CB 1.495 54 residues pruned to eliminate duplicates Z: 40 41.786 2.154 0.744 0.737 0.949 0.615 CA 1.517 40 residues pruned to eliminate duplicates Z: 40 41.185 2.166 0.741 0.749 0.949 0.769 CA 1.476 40 residues pruned to eliminate duplicates Z: 45 42.270 2.151 0.731 0.721 0.955 0.614 CA 1.469 45 residues pruned to eliminate duplicates Z: 44 42.911 2.163 0.714 0.766 0.953 0.721 CA 1.462 44 residues pruned to eliminate duplicates Z: 64 36.682 2.067 0.599 0.536 0.921 0.619 CB 1.466 64 residues pruned to eliminate duplicates Z: 44 40.280 2.173 0.631 0.719 0.930 0.581 CA 1.528 44 residues pruned to eliminate duplicates Z: 77 54.223 2.140 0.727 0.646 0.947 0.618 CA 1.550 67 residues pruned to eliminate duplicates Z: 16 39.073 2.286 0.978 0.858 1.000 0.400 CA 1.642 16 residues pruned to eliminate duplicates Z: 70 48.809 2.083 0.699 0.664 0.942 0.710 CA 1.515 70 residues pruned to eliminate duplicates Z: 49 44.058 2.150 0.716 0.689 0.938 0.667 CA 1.546 49 residues pruned to eliminate duplicates Z: 46 41.451 2.153 0.757 0.701 0.911 0.644 CA 1.493 46 residues pruned to eliminate duplicates Z: 51 38.887 2.079 0.717 0.685 0.920 0.580 CB 1.414 51 residues pruned to eliminate duplicates Z: 63 40.332 2.111 0.627 0.622 0.919 0.613 CB 1.445 54 residues pruned to eliminate duplicates Z: 9 9.978 1.567 0.759 0.708 1.000 0.750 CB 1.059 9 residues pruned to eliminate duplicates Z: 51 27.351 2.072 0.572 0.429 0.940 0.580 CB 1.360 69 residues pruned to eliminate duplicates Z: 95 47.199 2.075 0.661 0.541 0.936 0.606 CB 1.450 95 residues pruned to eliminate duplicates Z: 59 42.380 2.112 0.754 0.599 0.914 0.621 CA 1.496 59 residues pruned to eliminate duplicates Z: 14 5.946 1.944 0.584 0.210 0.615 0.462 CB 1.227 14 residues pruned to eliminate duplicates Z: 121 56.252 2.109 0.648 0.543 0.950 0.617 CB 1.491 77 residues pruned to eliminate duplicates Z: 10 10.556 1.885 0.607 0.487 0.889 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 79 32.981 2.077 0.500 0.458 0.859 0.590 CB 1.456 79 residues pruned to eliminate duplicates Z: 50 19.822 2.032 0.496 0.336 0.878 0.490 CB 1.269 50 residues pruned to eliminate duplicates Z: 72 38.005 2.092 0.512 0.455 0.972 0.606 CB 1.536 73 residues pruned to eliminate duplicates Z: 6 5.792 1.551 0.798 0.473 0.800 0.800 CA 1.193 6 residues pruned to eliminate duplicates Z: 68 35.091 2.098 0.503 0.466 0.910 0.582 CB 1.545 68 residues pruned to eliminate duplicates Z: 40 23.618 2.077 0.577 0.429 0.897 0.615 CB 1.385 40 residues pruned to eliminate duplicates Z: 88 35.759 2.053 0.495 0.440 0.920 0.598 CB 1.444 76 residues pruned to eliminate duplicates Z: 6 3.628 1.654 -0.027 0.403 0.800 0.600 CA 1.396 Z: 15 21.467 1.992 0.632 0.760 1.000 0.929 CA 1.401 21 residues pruned to eliminate duplicates Z: 70 35.490 2.065 0.533 0.455 0.971 0.638 CB 1.455 70 residues pruned to eliminate duplicates Z: 40 25.822 2.070 0.751 0.425 0.897 0.564 CB 1.375 40 residues pruned to eliminate duplicates Z: 71 36.581 2.102 0.538 0.456 0.929 0.557 CB 1.523 71 residues pruned to eliminate duplicates Z: 65 37.538 2.099 0.605 0.477 0.938 0.625 CB 1.520 65 residues pruned to eliminate duplicates Z: 65 34.965 2.089 0.554 0.462 0.938 0.547 CB 1.493 65 residues pruned to eliminate duplicates Z: 67 36.789 2.106 0.559 0.485 0.939 0.636 CB 1.491 67 residues pruned to eliminate duplicates Z: 36 20.666 2.054 0.656 0.455 0.886 0.600 CB 1.214 36 residues pruned to eliminate duplicates Z: 21 21.578 2.116 0.936 0.566 0.850 0.750 CB 1.299 21 residues pruned to eliminate duplicates Z: 28 21.375 2.077 0.619 0.485 0.889 0.519 CB 1.396 28 residues pruned to eliminate duplicates Z: 24 23.134 2.078 0.841 0.591 0.913 0.565 CB 1.266 24 residues pruned to eliminate duplicates Z: 67 39.097 2.125 0.614 0.476 0.955 0.621 CB 1.506 67 residues pruned to eliminate duplicates Z: 67 35.943 2.077 0.569 0.469 0.939 0.561 CB 1.491 67 residues pruned to eliminate duplicates Z: 29 20.630 2.034 0.580 0.515 0.857 0.536 CB 1.395 29 residues pruned to eliminate duplicates Z: 20 17.357 2.030 0.809 0.312 0.947 0.474 CB 1.410 20 residues pruned to eliminate duplicates Z: 34 23.498 1.975 0.755 0.471 0.939 0.455 CB 1.293 34 residues pruned to eliminate duplicates Z: 40 25.119 2.069 0.625 0.420 0.923 0.615 CB 1.409 40 residues pruned to eliminate duplicates Z: 63 37.978 2.119 0.522 0.528 0.968 0.726 CA 1.504 63 residues pruned to eliminate duplicates Z: 40 27.358 2.079 0.557 0.474 0.949 0.641 CB 1.464 40 residues pruned to eliminate duplicates Z: 50 31.190 2.043 0.663 0.459 0.898 0.653 CA 1.522 50 residues pruned to eliminate duplicates Z: 46 32.535 2.093 0.589 0.485 0.978 0.622 CA 1.515 46 residues pruned to eliminate duplicates Z: 46 29.313 2.090 0.542 0.465 0.933 0.667 CA 1.505 46 residues pruned to eliminate duplicates Z: 40 20.782 1.990 0.736 0.395 0.821 0.538 CB 1.312 40 residues pruned to eliminate duplicates Z: 75 37.303 2.075 0.747 0.454 0.892 0.541 CB 1.406 75 residues pruned to eliminate duplicates Z: 7 4.695 1.284 0.597 0.528 1.000 0.833 CB 0.910 7 residues pruned to eliminate duplicates Z: 49 28.835 2.070 0.569 0.443 0.917 0.667 CB 1.482 49 residues pruned to eliminate duplicates Z: 46 32.047 2.059 0.672 0.486 0.956 0.733 CA 1.473 46 residues pruned to eliminate duplicates Z: 46 33.029 2.072 0.608 0.508 0.956 0.644 CA 1.535 46 residues pruned to eliminate duplicates Z: 48 31.072 2.054 0.624 0.467 0.957 0.532 CB 1.468 48 residues pruned to eliminate duplicates Z: 74 34.762 2.062 0.661 0.412 0.890 0.562 CB 1.463 74 residues pruned to eliminate duplicates Z: 20 16.890 2.030 0.608 0.374 0.947 0.526 CA 1.434 20 residues pruned to eliminate duplicates Z: 53 32.708 2.075 0.693 0.459 0.923 0.500 CB 1.459 53 residues pruned to eliminate duplicates Z: 47 34.279 2.094 0.704 0.479 0.935 0.674 CA 1.547 47 residues pruned to eliminate duplicates Z: 76 38.883 2.046 0.709 0.478 0.893 0.507 CB 1.469 76 residues pruned to eliminate duplicates Z: 68 38.827 2.091 0.652 0.496 0.925 0.627 CB 1.490 68 residues pruned to eliminate duplicates Z: 66 41.659 2.100 0.738 0.499 0.938 0.631 CB 1.510 66 residues pruned to eliminate duplicates Z: 28 29.190 2.152 0.714 0.580 0.963 0.704 CA 1.464 28 residues pruned to eliminate duplicates Z: 39 26.164 2.057 0.602 0.467 0.895 0.579 CA 1.488 39 residues pruned to eliminate duplicates Z: 46 35.675 2.111 0.707 0.476 0.978 0.600 CA 1.547 46 residues pruned to eliminate duplicates Z: 28 24.053 2.087 0.450 0.582 0.963 0.556 CA 1.468 28 residues pruned to eliminate duplicates Z: 62 39.588 2.087 0.651 0.495 0.951 0.656 CB 1.555 62 residues pruned to eliminate duplicates Z: 29 29.945 2.131 0.705 0.579 1.000 0.714 CA 1.443 29 residues pruned to eliminate duplicates Z: 47 37.251 2.089 0.763 0.483 0.978 0.522 CA 1.551 47 residues pruned to eliminate duplicates Z: 36 28.534 2.074 0.557 0.540 1.000 0.771 CA 1.436 36 residues pruned to eliminate duplicates Z: 76 42.413 2.090 0.719 0.458 0.920 0.600 CB 1.547 76 residues pruned to eliminate duplicates Z: 47 33.529 2.084 0.745 0.476 0.957 0.543 CA 1.455 47 residues pruned to eliminate duplicates Z: 64 36.635 2.072 0.731 0.443 0.921 0.651 CB 1.483 64 residues pruned to eliminate duplicates Z: 77 41.759 2.080 0.536 0.614 0.908 0.697 CA 1.482 77 residues pruned to eliminate duplicates Z: 71 42.005 2.114 0.669 0.486 0.929 0.629 CA 1.554 71 residues pruned to eliminate duplicates Z: 72 38.394 2.085 0.655 0.459 0.887 0.606 CA 1.551 72 residues pruned to eliminate duplicates Z: 40 29.573 2.087 0.634 0.510 0.923 0.590 CB 1.489 40 residues pruned to eliminate duplicates Z: 40 29.846 2.011 0.762 0.507 0.949 0.615 CA 1.412 40 residues pruned to eliminate duplicates Z: 31 27.639 2.091 0.657 0.523 0.967 0.600 CA 1.473 31 residues pruned to eliminate duplicates Z: 57 28.936 2.005 0.638 0.422 0.911 0.571 CB 1.402 57 residues pruned to eliminate duplicates Z: 46 35.794 2.085 0.745 0.496 0.956 0.600 CA 1.542 46 residues pruned to eliminate duplicates Z: 75 36.962 1.984 0.674 0.438 0.932 0.662 CA 1.479 75 residues pruned to eliminate duplicates Z: 68 47.133 2.128 0.717 0.638 0.925 0.612 CA 1.496 68 residues pruned to eliminate duplicates Z: 13 12.694 2.009 0.760 0.455 0.833 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 68 40.181 2.037 0.811 0.516 0.896 0.582 CB 1.463 67 residues pruned to eliminate duplicates Z: 6 5.599 1.567 1.593 0.288 0.800 0.600 CA 0.977 6 residues pruned to eliminate duplicates Z: 13 15.099 2.079 0.858 0.488 0.833 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 12 17.245 2.186 1.051 0.512 0.818 0.545 CB 1.401 12 residues pruned to eliminate duplicates Z: 16 12.634 1.903 0.886 0.423 0.733 0.467 CB 1.342 16 residues pruned to eliminate duplicates Z: 18 15.164 1.904 0.971 0.406 0.765 0.471 CB 1.415 18 residues pruned to eliminate duplicates Z: 14 16.299 2.036 1.083 0.438 0.769 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 30 23.374 1.934 1.134 0.502 0.759 0.552 CA 1.384 22 residues pruned to eliminate duplicates Z: 11 5.646 1.616 0.407 0.411 0.900 0.300 CA 0.957 11 residues pruned to eliminate duplicates Z: 25 34.855 2.087 1.204 0.611 0.875 0.708 CA 1.591 25 residues pruned to eliminate duplicates Z: 24 29.263 2.082 1.083 0.631 0.826 0.696 CA 1.507 24 residues pruned to eliminate duplicates Z: 23 29.815 2.113 1.070 0.612 0.864 0.636 CB 1.513 29 residues pruned to eliminate duplicates Z: 16 18.709 1.894 1.148 0.523 0.800 0.667 CB 1.450 14 residues pruned to eliminate duplicates Z: 6 10.654 1.928 1.029 0.468 1.000 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 12 24.121 2.114 1.339 0.592 0.909 0.818 CA 1.481 12 residues pruned to eliminate duplicates Z: 13 25.545 2.045 1.194 0.664 0.917 0.833 N 1.541 13 residues pruned to eliminate duplicates Z: 10 27.642 2.219 1.280 0.658 1.000 0.889 CA 1.573 10 residues pruned to eliminate duplicates Z: 13 19.406 2.048 1.039 0.569 0.917 0.667 CA 1.369 13 residues pruned to eliminate duplicates Z: 16 17.446 1.945 1.075 0.560 0.800 0.533 CA 1.316 16 residues pruned to eliminate duplicates Z: 12 20.134 2.037 1.255 0.704 0.818 0.818 CA 1.343 12 residues pruned to eliminate duplicates Z: 11 34.676 2.178 1.384 0.785 1.000 1.000 CA 1.643 11 residues pruned to eliminate duplicates Z: 21 21.191 1.975 0.850 0.699 0.900 0.800 CB 1.202 21 residues pruned to eliminate duplicates Z: 25 16.695 1.900 0.769 0.572 0.875 0.625 CB 1.081 25 residues pruned to eliminate duplicates Z: 8 10.638 1.763 0.909 0.922 1.000 1.000 CB 0.840 Z: 9 8.785 1.654 1.041 0.859 1.000 0.875 CB 0.677 9 residues pruned to eliminate duplicates Z: 22 20.648 1.917 1.019 0.623 0.857 0.762 CB 1.210 30 residues pruned to eliminate duplicates Z: 6 4.809 1.587 0.612 0.471 1.000 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 10 5.787 1.561 0.683 0.461 0.778 0.444 CB 0.982 11 residues pruned to eliminate duplicates 6 1.640 1.293 0.451 0.121 0.800 0.600 N 0.787 ? Z: 7 3.454 1.259 0.756 0.368 1.000 0.167 CA 0.735 7 residues pruned to eliminate duplicates Z: 6 4.714 1.446 0.153 0.611 1.000 0.400 CA 1.138 5 residues pruned to eliminate duplicates Z: 7 2.963 1.388 0.038 0.422 0.833 0.333 O 1.092 5 residues pruned to eliminate duplicates Z: 12 6.189 1.549 0.327 0.476 0.909 0.545 CB 1.024 8 residues pruned to eliminate duplicates Z: 7 3.860 1.619 0.445 0.652 0.833 0.333 CB 0.701 6 residues pruned to eliminate duplicates Z: 6 2.733 1.603 0.277 0.611 1.000 0.600 CB 0.538 6 residues pruned to eliminate duplicates Z: 18 8.263 1.608 0.427 0.476 1.000 0.412 CB 0.895 18 residues pruned to eliminate duplicates Z: 6 4.354 1.715 0.788 0.828 0.800 0.400 CB 0.598 6 residues pruned to eliminate duplicates Z: 13 8.359 1.676 0.567 0.912 1.000 0.750 CB 0.651 13 residues pruned to eliminate duplicates Z: 7 6.789 1.585 0.835 0.775 1.000 0.500 CB 0.748 7 residues pruned to eliminate duplicates Z: 17 8.291 1.562 0.518 0.563 1.000 0.562 CB 0.823 18 residues pruned to eliminate duplicates Z: 12 6.570 1.691 0.420 0.848 0.909 0.636 CB 0.673 12 residues pruned to eliminate duplicates Z: 27 9.739 1.625 0.408 0.540 0.923 0.538 CB 0.869 27 residues pruned to eliminate duplicates Z: 7 4.903 1.669 0.562 0.576 1.000 1.000 CB 0.714 5 residues pruned to eliminate duplicates Z: 7 5.464 1.719 0.564 0.863 1.000 0.833 CB 0.609 8 residues pruned to eliminate duplicates Z: 7 5.572 1.752 0.415 0.724 1.000 1.000 CB 0.749 7 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 27 D: 31 E: 21 F: 17 G: 10 H: 9 I: 7 J: 146 K: 25 CC for partial structure against native data = 39.79 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1578 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 356 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 31.931 2.156 0.951 0.798 0.941 0.412 CB 1.506 B: 34 39.920 2.193 0.694 0.826 0.939 0.727 CA 1.502 18 residues pruned to eliminate duplicates C: 16 27.828 2.306 0.542 0.864 1.000 0.867 CA 1.482 16 residues pruned to eliminate duplicates D: 15 25.379 1.940 0.856 0.916 1.000 0.643 CB 1.331 E: 13 23.989 1.978 1.187 0.681 0.917 0.833 CB 1.479 F: 16 35.838 2.298 0.849 0.846 1.000 0.667 CA 1.618 16 residues pruned to eliminate duplicates G: 17 20.406 2.157 0.316 0.891 1.000 1.000 CA 1.292 17 residues pruned to eliminate duplicates H: 17 34.180 2.218 1.036 0.868 1.000 0.750 CA 1.383 17 residues pruned to eliminate duplicates I: 15 25.189 2.042 0.622 0.880 1.000 0.714 CB 1.473 15 residues pruned to eliminate duplicates J: 24 31.202 2.065 1.045 0.647 0.870 0.783 CA 1.545 12 residues pruned to eliminate duplicates K: 16 39.607 2.306 0.981 0.864 1.000 0.400 CA 1.640 16 residues pruned to eliminate duplicates L: 13 22.962 2.025 1.038 0.649 0.917 0.917 CA 1.525 13 residues pruned to eliminate duplicates M: 11 19.931 2.010 0.635 0.815 1.000 0.700 CA 1.459 N: 63 32.245 2.072 0.424 0.489 0.952 0.694 CB 1.475 25 residues pruned to eliminate duplicates O: 16 35.143 2.314 0.753 0.901 1.000 0.733 CA 1.596 16 residues pruned to eliminate duplicates P: 13 16.487 1.959 0.548 0.828 0.917 0.833 CA 1.290 13 residues pruned to eliminate duplicates Q: 8 8.129 1.574 0.582 0.697 1.000 0.714 CA 1.031 8 residues pruned to eliminate duplicates R: 22 12.724 1.701 0.474 0.499 0.905 0.476 CB 1.226 S: 35 40.433 2.172 0.656 0.827 0.971 0.853 CA 1.497 33 residues pruned to eliminate duplicates T: 29 23.603 2.065 0.797 0.493 0.893 0.679 CB 1.355 28 residues pruned to eliminate duplicates U: 13 18.335 1.943 0.491 0.828 0.917 0.833 CB 1.500 13 residues pruned to eliminate duplicates V: 19 9.514 1.730 0.267 0.383 0.944 0.500 CA 1.227 19 residues pruned to eliminate duplicates W: 17 28.825 2.198 0.820 0.839 0.938 0.625 CA 1.435 17 residues pruned to eliminate duplicates X: 13 17.231 1.900 0.790 0.828 0.917 0.500 CA 1.202 13 residues pruned to eliminate duplicates Y: 9 13.285 1.947 0.413 0.884 1.000 0.750 CA 1.233 Z: 11 26.572 2.143 1.117 0.746 0.900 0.900 CA 1.652 13 residues pruned to eliminate duplicates Z: 7 3.168 1.484 0.711 0.669 0.667 0.333 N 0.654 Z: 15 30.382 1.975 1.002 0.916 1.000 0.714 CB 1.450 15 residues pruned to eliminate duplicates Z: 11 14.707 2.068 1.023 0.590 0.800 0.500 CB 1.275 10 residues pruned to eliminate duplicates Z: 36 45.860 2.155 0.940 0.802 0.971 0.657 CA 1.466 36 residues pruned to eliminate duplicates Z: 8 8.132 1.694 0.254 0.659 1.000 0.571 CA 1.248 8 residues pruned to eliminate duplicates Z: 17 28.863 2.148 0.699 0.854 1.000 0.688 CA 1.461 17 residues pruned to eliminate duplicates Z: 13 13.477 1.932 0.616 0.540 0.917 0.583 CA 1.307 13 residues pruned to eliminate duplicates Z: 15 35.228 2.334 0.707 0.901 1.000 0.643 CA 1.688 15 residues pruned to eliminate duplicates Z: 14 16.580 2.084 0.132 0.893 1.000 0.769 CA 1.400 14 residues pruned to eliminate duplicates Z: 8 6.968 1.900 0.446 0.370 0.714 0.429 CA 1.543 Z: 13 17.429 1.945 0.489 0.826 1.000 0.833 CA 1.310 13 residues pruned to eliminate duplicates Z: 66 40.267 2.106 0.622 0.503 0.969 0.585 CB 1.505 65 residues pruned to eliminate duplicates Z: 15 17.384 1.994 0.286 0.882 1.000 0.786 CB 1.312 Z: 11 21.364 2.089 0.971 0.626 0.900 0.600 N 1.619 11 residues pruned to eliminate duplicates Z: 14 13.943 1.581 0.570 0.842 1.000 0.692 CB 1.161 Z: 28 41.118 2.168 0.839 0.793 0.963 0.704 CA 1.594 28 residues pruned to eliminate duplicates Z: 29 22.569 2.001 0.630 0.520 0.964 0.607 CB 1.329 30 residues pruned to eliminate duplicates Z: 13 19.987 1.905 0.821 0.866 0.917 0.667 CA 1.328 13 residues pruned to eliminate duplicates Z: 8 8.117 1.759 0.158 0.631 1.000 0.714 CB 1.333 8 residues pruned to eliminate duplicates Z: 17 16.202 1.874 0.212 0.845 1.000 0.750 CB 1.326 16 residues pruned to eliminate duplicates Z: 14 20.149 2.074 0.348 0.919 1.000 0.769 CB 1.409 14 residues pruned to eliminate duplicates Z: 9 8.448 1.850 0.367 0.694 0.750 0.500 CA 1.319 6 residues pruned to eliminate duplicates Z: 13 14.968 1.877 0.533 0.832 0.917 0.833 CA 1.230 13 residues pruned to eliminate duplicates Z: 17 6.490 1.645 0.497 0.384 0.812 0.562 CB 0.917 17 residues pruned to eliminate duplicates Z: 21 23.561 2.017 0.546 0.759 0.900 0.700 CA 1.491 21 residues pruned to eliminate duplicates Z: 7 5.369 1.918 0.426 0.421 1.000 0.333 CB 0.870 Z: 15 23.755 1.967 0.683 0.889 1.000 0.857 CA 1.381 15 residues pruned to eliminate duplicates Z: 16 17.418 1.921 1.080 0.480 0.800 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 11 8.096 1.864 0.209 0.317 1.000 0.500 CB 1.391 Z: 15 16.593 1.893 0.291 0.917 1.000 0.786 CA 1.280 15 residues pruned to eliminate duplicates Z: 14 25.785 2.033 0.696 0.883 1.000 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 10 11.859 1.772 0.583 0.788 1.000 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 14 17.526 2.034 0.928 0.454 0.923 0.615 CB 1.407 14 residues pruned to eliminate duplicates Z: 23 15.677 1.940 0.381 0.478 0.955 0.545 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 10.358 1.908 0.494 0.770 1.000 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 16 23.851 1.891 0.798 0.914 1.000 0.867 CB 1.280 16 residues pruned to eliminate duplicates Z: 16 8.180 1.793 0.250 0.462 0.867 0.533 CB 1.130 Z: 37 36.934 2.097 0.643 0.814 0.944 0.806 CA 1.440 37 residues pruned to eliminate duplicates Z: 25 19.245 1.995 0.563 0.524 0.917 0.625 CB 1.342 25 residues pruned to eliminate duplicates Z: 16 9.519 1.734 0.754 0.234 0.867 0.333 CA 1.271 16 residues pruned to eliminate duplicates Z: 18 8.953 1.672 0.350 0.444 0.941 0.647 CB 1.082 18 residues pruned to eliminate duplicates Z: 14 19.675 2.024 0.612 0.912 0.923 0.769 CA 1.284 14 residues pruned to eliminate duplicates Z: 36 35.311 2.166 0.577 0.793 0.971 0.743 CA 1.391 36 residues pruned to eliminate duplicates Z: 16 18.307 1.927 0.433 0.874 0.933 0.867 CB 1.335 16 residues pruned to eliminate duplicates Z: 12 10.688 1.538 0.574 0.805 0.818 0.455 CB 1.246 Z: 13 16.337 2.050 0.229 0.901 1.000 0.750 CA 1.336 13 residues pruned to eliminate duplicates Z: 12 20.461 2.037 0.730 0.874 0.909 0.909 CB 1.401 12 residues pruned to eliminate duplicates Z: 14 24.348 1.988 0.726 0.877 1.000 0.462 CA 1.430 14 residues pruned to eliminate duplicates Z: 15 25.144 1.996 0.547 0.919 1.000 0.786 CA 1.534 14 residues pruned to eliminate duplicates Z: 27 38.521 2.202 0.734 0.837 0.923 0.615 CA 1.603 27 residues pruned to eliminate duplicates Z: 9 6.912 1.806 -0.111 0.679 1.000 1.000 CB 1.290 9 residues pruned to eliminate duplicates Z: 13 18.378 1.868 0.505 0.911 1.000 0.917 CA 1.337 9 residues pruned to eliminate duplicates Z: 15 16.455 1.968 0.256 0.926 0.929 0.786 CA 1.344 15 residues pruned to eliminate duplicates Z: 14 25.016 2.001 0.733 0.885 1.000 0.846 CA 1.445 15 residues pruned to eliminate duplicates Z: 13 20.696 1.876 0.579 0.927 1.000 0.917 CA 1.414 13 residues pruned to eliminate duplicates Z: 17 34.154 2.204 0.936 0.871 1.000 0.688 CA 1.459 16 residues pruned to eliminate duplicates Z: 26 10.339 1.841 0.584 0.321 0.800 0.680 CB 1.079 11 residues pruned to eliminate duplicates Z: 10 11.598 1.822 0.454 0.702 0.889 0.778 CB 1.366 10 residues pruned to eliminate duplicates Z: 20 21.976 1.956 0.546 0.771 0.947 0.789 CB 1.385 20 residues pruned to eliminate duplicates Z: 26 22.201 1.797 0.620 0.872 0.920 0.840 CB 1.208 28 residues pruned to eliminate duplicates Z: 61 25.434 1.997 0.559 0.395 0.900 0.567 CB 1.310 62 residues pruned to eliminate duplicates Z: 8 4.689 1.758 0.481 0.393 0.714 0.429 N 1.067 7 residues pruned to eliminate duplicates Z: 15 22.919 1.992 0.549 0.913 1.000 0.786 CB 1.405 15 residues pruned to eliminate duplicates Z: 16 18.799 1.667 0.724 0.894 1.000 0.733 CA 1.212 16 residues pruned to eliminate duplicates Z: 36 35.631 2.094 0.558 0.815 0.914 0.800 CA 1.535 36 residues pruned to eliminate duplicates Z: 21 22.457 2.005 0.533 0.822 0.950 0.800 CA 1.301 21 residues pruned to eliminate duplicates Z: 12 16.267 1.738 0.563 0.883 1.000 0.818 CA 1.306 14 residues pruned to eliminate duplicates Z: 13 9.486 1.727 0.778 0.894 0.917 0.750 CB 0.698 Z: 7 4.656 1.911 0.427 0.384 0.667 0.667 CB 1.182 6 residues pruned to eliminate duplicates Z: 13 16.910 1.937 0.693 0.836 0.917 0.917 CA 1.216 13 residues pruned to eliminate duplicates Z: 9 15.948 1.887 0.653 0.808 1.000 0.625 CB 1.383 10 residues pruned to eliminate duplicates Z: 46 44.678 2.138 0.793 0.718 0.956 0.622 CB 1.492 53 residues pruned to eliminate duplicates Z: 26 19.204 1.781 0.378 0.854 0.960 0.840 CB 1.204 26 residues pruned to eliminate duplicates Z: 12 14.397 1.906 0.418 0.875 1.000 0.909 CA 1.168 12 residues pruned to eliminate duplicates Z: 18 12.419 1.660 0.446 0.691 0.882 0.706 CB 1.194 13 residues pruned to eliminate duplicates Z: 6 3.710 1.542 0.154 0.631 0.800 0.800 CA 1.030 6 residues pruned to eliminate duplicates Z: 15 20.022 1.783 0.689 0.892 1.000 0.857 CA 1.276 12 residues pruned to eliminate duplicates Z: 6 3.781 1.696 -0.135 0.804 1.000 1.000 CB 0.884 Z: 13 14.849 1.992 0.974 0.538 0.833 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 17 18.784 1.757 0.580 0.768 0.938 0.562 CB 1.424 18 residues pruned to eliminate duplicates Z: 6 4.538 1.456 0.224 0.818 1.000 0.600 CA 0.864 6 residues pruned to eliminate duplicates Z: 10 6.715 1.662 0.574 0.810 0.889 0.556 CB 0.735 Z: 24 15.184 2.008 0.315 0.403 0.913 0.565 CB 1.454 24 residues pruned to eliminate duplicates Z: 26 17.017 1.775 0.376 0.829 0.880 0.760 CB 1.191 27 residues pruned to eliminate duplicates Z: 12 11.890 1.767 0.557 0.759 0.909 0.455 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 4.177 1.707 0.256 0.483 0.800 0.600 CB 1.108 Z: 10 8.624 1.657 0.291 0.750 0.889 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 12 9.059 1.589 0.712 0.602 0.909 0.818 N 1.002 12 residues pruned to eliminate duplicates Z: 11 8.994 1.756 0.334 0.729 0.800 0.700 CB 1.235 11 residues pruned to eliminate duplicates Z: 7 6.130 1.995 0.382 0.516 0.667 0.500 CB 1.340 Z: 12 10.102 1.536 0.663 0.773 0.818 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 11 15.688 1.694 0.576 0.906 1.000 0.800 CA 1.322 11 residues pruned to eliminate duplicates Z: 38 45.534 2.180 0.772 0.784 0.973 0.730 CA 1.552 38 residues pruned to eliminate duplicates Z: 37 43.354 2.117 0.750 0.801 1.000 0.806 CA 1.499 37 residues pruned to eliminate duplicates Z: 7 4.576 1.757 -0.121 0.614 0.833 0.667 C 1.303 7 residues pruned to eliminate duplicates Z: 11 9.801 1.746 0.506 0.790 0.800 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 14.986 1.891 0.954 0.650 0.889 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 14 21.861 1.812 1.219 0.853 0.923 0.538 CA 1.207 16 residues pruned to eliminate duplicates Z: 22 13.201 1.994 0.308 0.413 0.905 0.429 CB 1.337 22 residues pruned to eliminate duplicates Z: 10 4.178 1.483 0.341 0.262 0.778 0.444 CB 1.182 Z: 8 2.492 1.288 0.254 0.253 0.857 0.143 CB 0.904 Z: 7 6.713 1.745 0.650 0.815 0.833 0.667 N 0.869 7 residues pruned to eliminate duplicates Z: 9 5.867 1.673 0.166 0.568 0.875 0.875 CA 1.138 7 residues pruned to eliminate duplicates Z: 16 22.582 1.940 0.651 0.926 0.933 0.800 CB 1.368 16 residues pruned to eliminate duplicates Z: 16 9.160 1.712 0.286 0.501 0.867 0.667 CB 1.238 18 residues pruned to eliminate duplicates Z: 27 14.883 1.755 0.481 0.497 0.846 0.538 CB 1.331 29 residues pruned to eliminate duplicates Z: 13 18.251 1.923 0.586 0.913 1.000 0.833 CA 1.223 13 residues pruned to eliminate duplicates Z: 15 11.152 1.946 0.423 0.431 1.000 1.000 CB 1.155 15 residues pruned to eliminate duplicates Z: 13 14.312 1.847 0.578 0.880 0.917 0.833 CA 1.121 13 residues pruned to eliminate duplicates Z: 12 20.980 2.013 0.562 0.904 1.000 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 19 11.232 1.808 0.336 0.421 0.833 0.444 CB 1.428 19 residues pruned to eliminate duplicates Z: 11 10.021 1.767 0.394 0.720 0.900 0.700 CA 1.172 11 residues pruned to eliminate duplicates Z: 13 11.572 1.841 0.358 0.660 0.917 0.500 CA 1.257 13 residues pruned to eliminate duplicates Z: 12 10.496 1.698 0.450 0.678 0.909 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 11 6.655 1.786 -0.008 0.678 0.900 0.600 CB 1.120 10 residues pruned to eliminate duplicates Z: 7 7.468 1.698 0.278 0.763 1.000 0.833 CB 1.112 Z: 6 2.646 1.607 0.292 0.300 0.800 0.600 CB 0.891 Z: 7 3.772 1.740 0.275 0.505 0.833 0.333 CA 0.829 Z: 17 34.140 2.159 0.930 0.879 1.000 0.562 CA 1.486 17 residues pruned to eliminate duplicates Z: 9 12.948 1.902 0.693 0.699 0.875 0.875 CA 1.355 8 residues pruned to eliminate duplicates Z: 8 8.090 1.682 0.960 0.441 0.857 0.429 CB 1.149 9 residues pruned to eliminate duplicates Z: 12 9.423 1.433 0.346 0.767 1.000 0.636 CA 1.163 12 residues pruned to eliminate duplicates Z: 14 8.997 1.823 0.332 0.434 0.846 0.615 CB 1.300 14 residues pruned to eliminate duplicates 7 1.537 1.321 0.439 0.088 0.833 0.500 CB 0.674 ? Z: 20 18.715 1.966 0.443 0.815 0.895 0.789 CB 1.286 20 residues pruned to eliminate duplicates Z: 23 9.332 1.881 0.709 0.205 0.773 0.500 CB 1.135 23 residues pruned to eliminate duplicates Z: 39 23.737 2.020 0.589 0.458 0.921 0.579 CB 1.360 39 residues pruned to eliminate duplicates Z: 16 11.143 1.840 0.343 0.503 1.000 0.800 CB 1.161 16 residues pruned to eliminate duplicates Z: 9 6.545 1.606 0.393 0.453 1.000 0.500 CA 1.085 Z: 13 10.718 1.686 0.346 0.787 0.917 0.667 CB 1.155 12 residues pruned to eliminate duplicates Z: 8 5.973 1.642 0.351 0.582 0.857 0.429 C 1.097 8 residues pruned to eliminate duplicates Z: 12 20.907 2.051 0.741 0.840 0.909 0.727 CB 1.450 12 residues pruned to eliminate duplicates Z: 16 16.183 1.887 0.367 0.868 0.933 0.800 CA 1.269 16 residues pruned to eliminate duplicates Z: 12 14.171 1.618 0.518 0.866 1.000 0.636 CB 1.274 12 residues pruned to eliminate duplicates Z: 6 3.598 1.621 0.153 0.614 1.000 0.800 CB 0.773 4 residues pruned to eliminate duplicates Z: 15 17.997 1.958 0.509 0.925 1.000 0.786 CB 1.143 15 residues pruned to eliminate duplicates Z: 16 20.425 1.931 0.529 0.902 1.000 0.600 CB 1.274 16 residues pruned to eliminate duplicates Z: 27 22.922 1.772 0.601 0.860 0.962 0.846 CB 1.211 25 residues pruned to eliminate duplicates Z: 7 9.853 1.848 0.802 0.651 0.833 0.833 N 1.259 Z: 26 17.801 1.759 0.347 0.843 0.960 0.800 CB 1.165 26 residues pruned to eliminate duplicates Z: 6 4.271 1.671 0.389 0.405 0.800 0.600 CB 1.136 Z: 90 34.777 2.062 0.528 0.455 0.888 0.596 CB 1.381 94 residues pruned to eliminate duplicates Z: 6 4.172 1.473 0.373 0.709 1.000 0.800 CA 0.763 Z: 12 9.810 1.677 0.569 0.888 1.000 0.909 CB 0.810 12 residues pruned to eliminate duplicates Z: 6 7.197 1.717 0.762 0.834 1.000 0.800 CB 0.797 6 residues pruned to eliminate duplicates Z: 19 17.103 1.928 0.669 0.425 0.889 0.500 CB 1.524 57 residues pruned to eliminate duplicates Z: 14 24.792 1.820 1.069 0.901 1.000 0.769 CA 1.304 14 residues pruned to eliminate duplicates Z: 7 7.471 1.790 0.293 0.792 0.833 0.667 CA 1.224 7 residues pruned to eliminate duplicates Z: 29 24.562 2.004 0.735 0.581 0.929 0.536 CA 1.330 29 residues pruned to eliminate duplicates Z: 11 12.465 1.656 0.601 0.791 0.900 0.700 CA 1.279 11 residues pruned to eliminate duplicates Z: 44 38.720 2.141 0.707 0.716 0.930 0.605 CA 1.429 44 residues pruned to eliminate duplicates Z: 28 25.955 1.996 0.738 0.592 0.889 0.556 CB 1.484 28 residues pruned to eliminate duplicates Z: 10 7.272 1.520 0.222 0.833 0.889 0.778 CB 1.101 10 residues pruned to eliminate duplicates Z: 8 6.336 1.733 0.188 0.702 1.000 1.000 CB 0.967 Z: 13 10.896 1.866 0.406 0.809 0.833 0.667 CA 1.099 19 residues pruned to eliminate duplicates Z: 10 12.257 1.771 0.808 0.858 1.000 0.778 CA 0.940 10 residues pruned to eliminate duplicates Z: 7 6.154 1.988 0.325 0.458 1.000 0.833 CA 0.995 7 residues pruned to eliminate duplicates Z: 10 13.540 1.714 0.441 0.909 1.000 0.889 CA 1.297 10 residues pruned to eliminate duplicates Z: 6 3.195 1.245 0.239 0.765 1.000 0.600 N 0.732 Z: 10 20.455 1.816 1.129 0.783 0.889 0.778 CB 1.546 9 residues pruned to eliminate duplicates Z: 7 11.096 1.838 0.528 0.844 1.000 1.000 N 1.200 8 residues pruned to eliminate duplicates Z: 10 7.017 1.677 0.277 0.443 1.000 0.667 CA 1.159 10 residues pruned to eliminate duplicates Z: 9 8.992 1.816 0.019 0.812 1.000 0.875 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 6.585 1.664 0.479 0.570 0.833 0.667 CA 1.225 7 residues pruned to eliminate duplicates Z: 24 11.965 1.958 0.348 0.328 0.870 0.391 CB 1.313 Z: 27 20.324 1.969 0.607 0.543 0.923 0.538 CB 1.308 27 residues pruned to eliminate duplicates Z: 47 30.097 1.992 0.752 0.484 0.870 0.609 CA 1.486 55 residues pruned to eliminate duplicates Z: 16 28.059 2.280 0.658 0.834 0.933 0.600 CA 1.540 16 residues pruned to eliminate duplicates Z: 22 10.545 1.815 0.611 0.283 0.810 0.476 CA 1.242 22 residues pruned to eliminate duplicates Z: 7 6.537 1.628 0.634 0.625 0.833 0.833 CB 1.070 6 0.926 1.475 0.183 0.143 0.400 0.200 O 0.923 ? Z: 22 12.632 1.656 0.494 0.448 0.952 0.524 CB 1.234 22 residues pruned to eliminate duplicates Z: 9 5.057 1.634 0.544 0.414 0.875 0.750 CB 0.886 8 residues pruned to eliminate duplicates Z: 19 10.937 2.037 0.439 0.344 0.833 0.444 CA 1.251 19 residues pruned to eliminate duplicates Z: 17 15.136 1.911 0.274 0.827 0.938 0.750 CA 1.250 17 residues pruned to eliminate duplicates Z: 11 12.015 1.560 0.572 0.846 1.000 0.600 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 6.225 1.627 0.661 0.459 0.857 0.857 CB 1.059 Z: 10 7.662 1.740 0.445 0.497 0.778 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 9 5.692 1.967 0.678 0.259 0.750 0.375 CB 1.071 9 residues pruned to eliminate duplicates 6 1.551 1.717 0.893 0.314 0.400 0.400 CB 0.655 ? Z: 6 5.513 1.631 0.068 0.713 1.000 0.600 N 1.168 Z: 11 21.133 2.150 0.671 0.895 0.900 0.900 CA 1.482 11 residues pruned to eliminate duplicates Z: 6 2.984 1.589 0.014 0.647 0.800 0.800 CB 0.903 Z: 28 34.669 2.096 0.777 0.741 0.963 0.704 CA 1.499 28 residues pruned to eliminate duplicates Z: 55 44.597 2.101 0.833 0.674 0.944 0.685 CB 1.421 93 residues pruned to eliminate duplicates Z: 13 19.667 1.860 1.109 0.891 1.000 0.833 CB 1.040 13 residues pruned to eliminate duplicates Z: 7 3.550 1.448 0.670 0.442 0.667 0.333 CA 0.955 Z: 16 9.910 1.745 0.609 0.407 0.933 0.467 CB 1.076 13 residues pruned to eliminate duplicates Z: 13 8.685 1.889 0.389 0.453 0.750 0.500 CB 1.338 Z: 14 10.358 1.626 0.907 0.854 0.923 0.462 CB 0.741 13 residues pruned to eliminate duplicates Z: 6 6.928 1.485 0.334 0.817 1.000 1.000 N 1.187 6 residues pruned to eliminate duplicates Z: 13 22.556 1.880 1.158 0.938 0.917 0.667 CA 1.217 14 residues pruned to eliminate duplicates Z: 7 4.953 1.552 0.253 0.783 0.833 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 3.390 1.477 1.226 0.700 1.000 0.800 CB 0.384 Z: 30 16.360 2.050 0.602 0.388 0.828 0.552 CB 1.259 22 residues pruned to eliminate duplicates Z: 64 32.472 1.999 0.578 0.477 0.921 0.556 CB 1.442 64 residues pruned to eliminate duplicates Z: 10 6.621 1.762 0.520 0.381 0.889 0.667 CB 1.052 Z: 41 26.660 2.037 0.564 0.481 0.975 0.675 CA 1.384 41 residues pruned to eliminate duplicates Z: 21 10.389 1.519 0.559 0.487 0.900 0.650 CA 1.104 17 residues pruned to eliminate duplicates Z: 31 25.623 1.965 0.780 0.472 0.933 0.633 CA 1.474 31 residues pruned to eliminate duplicates Z: 20 12.873 1.490 0.557 0.625 1.000 0.684 CB 1.132 13 residues pruned to eliminate duplicates Z: 18 11.927 1.750 0.576 0.524 0.824 0.765 CB 1.244 Z: 6 2.042 1.226 0.694 0.285 0.800 0.400 CB 0.701 Z: 6 3.793 1.863 -0.234 0.756 1.000 0.800 CB 0.946 Z: 6 4.116 1.548 0.658 0.705 1.000 0.600 N 0.595 Z: 27 14.865 1.861 0.472 0.413 0.885 0.500 CB 1.317 34 residues pruned to eliminate duplicates Z: 8 11.909 1.763 0.533 0.872 1.000 1.000 CA 1.214 7 residues pruned to eliminate duplicates Z: 13 9.863 1.714 0.539 0.458 0.917 0.750 CB 1.229 13 residues pruned to eliminate duplicates Z: 8 11.363 1.793 0.502 0.842 1.000 0.857 CA 1.188 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.892 1.391 1.165 0.472 0.800 0.400 N 0.934 6 residues pruned to eliminate duplicates Z: 9 13.682 1.920 0.750 0.784 0.875 0.750 CA 1.282 9 residues pruned to eliminate duplicates Z: 8 13.339 1.988 0.656 0.674 1.000 0.714 CA 1.304 8 residues pruned to eliminate duplicates Z: 7 11.537 1.813 0.914 0.645 0.833 0.833 N 1.423 7 residues pruned to eliminate duplicates Z: 9 12.143 1.959 0.595 0.699 0.875 0.750 CA 1.309 9 residues pruned to eliminate duplicates Z: 8 5.814 1.516 0.585 0.707 0.714 0.714 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 8.868 1.584 0.577 0.578 1.000 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 11 9.841 1.632 0.448 0.785 0.900 0.700 CB 1.139 11 residues pruned to eliminate duplicates Z: 23 10.733 1.548 0.375 0.595 0.864 0.500 CB 1.136 23 residues pruned to eliminate duplicates Z: 11 11.901 1.559 0.497 0.884 1.000 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 12 10.562 1.602 0.508 0.719 0.909 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 15 12.969 1.836 0.199 0.767 1.000 0.786 CB 1.243 15 residues pruned to eliminate duplicates Z: 26 17.482 1.820 0.267 0.792 0.920 0.760 CB 1.275 26 residues pruned to eliminate duplicates Z: 21 13.920 1.806 0.357 0.765 0.850 0.700 CB 1.181 21 residues pruned to eliminate duplicates Z: 26 17.602 1.759 0.415 0.776 0.920 0.680 CB 1.204 26 residues pruned to eliminate duplicates Z: 20 14.857 1.843 0.361 0.723 0.895 0.684 CB 1.242 20 residues pruned to eliminate duplicates Z: 26 19.510 1.799 0.429 0.803 0.920 0.800 CB 1.267 26 residues pruned to eliminate duplicates Z: 19 17.037 1.881 0.437 0.760 0.944 0.833 CB 1.248 19 residues pruned to eliminate duplicates Z: 28 20.691 1.751 0.588 0.755 0.926 0.704 CB 1.233 28 residues pruned to eliminate duplicates Z: 16 19.567 1.933 0.605 0.885 0.933 0.800 CB 1.260 16 residues pruned to eliminate duplicates Z: 27 22.856 1.795 0.656 0.811 0.923 0.769 CB 1.246 27 residues pruned to eliminate duplicates Z: 27 18.858 1.760 0.587 0.794 0.923 0.731 CB 1.109 27 residues pruned to eliminate duplicates Z: 27 21.410 1.761 0.597 0.804 1.000 0.692 CB 1.145 27 residues pruned to eliminate duplicates Z: 26 21.342 1.807 0.518 0.825 1.000 0.760 CB 1.174 27 residues pruned to eliminate duplicates Z: 17 20.344 1.849 0.667 0.903 0.938 0.875 CB 1.254 17 residues pruned to eliminate duplicates Z: 26 22.101 1.786 0.639 0.832 0.960 0.640 CB 1.181 26 residues pruned to eliminate duplicates Z: 21 18.710 1.821 0.662 0.709 0.900 0.500 CB 1.270 20 residues pruned to eliminate duplicates Z: 16 23.464 1.935 0.889 0.881 0.933 0.867 CB 1.286 16 residues pruned to eliminate duplicates Z: 20 18.834 1.779 0.712 0.810 1.000 0.526 CB 1.083 20 residues pruned to eliminate duplicates Z: 25 20.092 1.792 0.703 0.789 0.917 0.708 CB 1.137 25 residues pruned to eliminate duplicates Z: 7 12.479 1.824 0.805 0.806 1.000 0.833 CA 1.185 7 residues pruned to eliminate duplicates Z: 9 12.495 1.751 0.649 0.742 1.000 0.750 CA 1.232 8 residues pruned to eliminate duplicates 6 1.743 1.109 0.463 0.442 1.000 0.600 CA 0.510 ? Z: 6 2.617 1.547 0.548 0.376 0.800 0.600 CB 0.697 Z: 14 12.269 1.727 0.446 0.687 1.000 0.692 CB 1.149 15 residues pruned to eliminate duplicates Z: 13 9.041 1.780 0.210 0.639 0.917 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 22 10.238 1.696 0.356 0.585 0.905 0.524 CB 0.990 22 residues pruned to eliminate duplicates Z: 21 12.236 1.719 0.429 0.633 0.950 0.550 CB 1.035 24 residues pruned to eliminate duplicates Z: 13 10.518 1.706 0.590 0.729 0.833 0.583 CB 1.093 13 residues pruned to eliminate duplicates Z: 20 9.197 1.671 0.297 0.561 0.895 0.421 CB 1.026 20 residues pruned to eliminate duplicates Z: 14 8.805 1.827 0.413 0.609 0.846 0.615 CB 1.008 14 residues pruned to eliminate duplicates Z: 24 10.945 1.684 0.333 0.572 0.870 0.609 CB 1.091 21 residues pruned to eliminate duplicates Z: 12 12.716 1.795 0.619 0.732 0.909 0.273 CB 1.178 14 residues pruned to eliminate duplicates Z: 12 13.230 1.800 0.624 0.734 1.000 0.545 CB 1.106 11 residues pruned to eliminate duplicates Z: 10 8.553 1.738 0.443 0.749 0.889 0.556 CB 1.023 10 residues pruned to eliminate duplicates Z: 12 10.800 1.782 0.416 0.714 0.909 0.364 CB 1.169 12 residues pruned to eliminate duplicates Z: 23 11.458 1.724 0.305 0.602 0.955 0.409 CB 1.032 24 residues pruned to eliminate duplicates Z: 7 5.751 1.646 0.634 0.457 1.000 0.500 CB 0.912 7 residues pruned to eliminate duplicates Z: 14 6.884 1.561 0.372 0.402 0.846 0.385 CA 1.167 14 residues pruned to eliminate duplicates Z: 16 8.135 1.696 0.534 0.363 0.933 0.600 CB 1.003 16 residues pruned to eliminate duplicates Z: 22 10.133 1.673 0.370 0.404 0.952 0.571 CA 1.121 22 residues pruned to eliminate duplicates Z: 6 5.926 1.718 0.707 0.552 0.800 0.400 CB 1.074 6 residues pruned to eliminate duplicates Z: 19 10.471 1.715 0.408 0.407 0.889 0.667 CB 1.268 19 residues pruned to eliminate duplicates Z: 6 3.120 1.512 0.405 0.382 1.000 0.400 CA 0.745 6 residues pruned to eliminate duplicates Z: 9 10.224 1.801 0.332 0.638 1.000 0.625 CA 1.323 9 residues pruned to eliminate duplicates Z: 15 17.867 1.754 0.614 0.771 1.000 0.857 CA 1.327 14 residues pruned to eliminate duplicates Z: 13 18.457 1.772 0.545 0.850 1.000 0.917 CA 1.441 13 residues pruned to eliminate duplicates Z: 17 13.961 1.737 0.529 0.670 0.875 0.562 CB 1.284 17 residues pruned to eliminate duplicates Z: 17 15.669 1.729 0.718 0.694 0.812 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 15 17.380 1.705 0.858 0.690 0.929 0.714 CA 1.327 16 residues pruned to eliminate duplicates Z: 11 15.738 1.743 0.867 0.835 0.900 0.600 CA 1.273 11 residues pruned to eliminate duplicates Z: 16 23.135 1.779 0.798 0.769 1.000 0.667 CB 1.471 16 residues pruned to eliminate duplicates Z: 13 16.526 1.715 0.709 0.890 0.917 0.750 CB 1.277 13 residues pruned to eliminate duplicates Z: 17 18.507 1.743 0.672 0.719 1.000 0.438 CB 1.303 17 residues pruned to eliminate duplicates Z: 16 16.912 1.728 0.588 0.757 1.000 0.600 CB 1.266 16 residues pruned to eliminate duplicates Z: 15 21.609 1.774 0.816 0.838 0.929 0.571 CB 1.443 15 residues pruned to eliminate duplicates Z: 13 16.897 1.679 0.832 0.890 0.917 0.500 CB 1.245 12 residues pruned to eliminate duplicates Z: 8 11.563 1.643 0.695 0.777 1.000 0.429 CB 1.229 9 residues pruned to eliminate duplicates Z: 8 5.677 1.714 0.413 0.757 1.000 0.714 CB 0.705 8 residues pruned to eliminate duplicates Z: 9 6.373 1.736 0.385 0.568 0.875 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 10 7.134 1.647 0.529 0.536 0.889 0.667 CB 1.026 10 residues pruned to eliminate duplicates Z: 10 6.180 1.611 0.372 0.510 0.889 0.556 CB 1.038 10 residues pruned to eliminate duplicates Z: 8 9.049 1.741 0.514 0.667 1.000 0.143 CB 1.112 7 residues pruned to eliminate duplicates Z: 9 8.829 1.697 0.436 0.731 1.000 0.625 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 4.702 1.956 0.051 0.342 0.833 0.500 CA 1.331 7 residues pruned to eliminate duplicates Z: 23 13.654 2.037 0.249 0.352 0.955 0.409 CA 1.407 24 residues pruned to eliminate duplicates Z: 7 5.276 1.684 0.290 0.450 0.833 0.500 CA 1.253 7 residues pruned to eliminate duplicates Z: 21 9.845 1.930 0.543 0.341 0.750 0.450 CA 1.172 21 residues pruned to eliminate duplicates Z: 23 12.499 2.017 0.431 0.347 0.818 0.455 CA 1.331 23 residues pruned to eliminate duplicates Z: 29 14.553 1.971 0.368 0.295 0.929 0.429 CA 1.381 23 residues pruned to eliminate duplicates Z: 6 5.809 1.799 0.625 0.355 1.000 0.200 CA 1.040 6 residues pruned to eliminate duplicates Z: 24 17.807 1.989 0.676 0.455 0.913 0.652 CB 1.276 59 residues pruned to eliminate duplicates Z: 25 11.420 1.895 0.512 0.303 0.875 0.583 CB 1.158 Z: 35 37.701 2.167 0.542 0.799 0.971 0.853 CA 1.534 7 residues pruned to eliminate duplicates Z: 20 27.002 2.001 0.681 0.835 1.000 0.632 CA 1.380 21 residues pruned to eliminate duplicates Z: 35 39.455 2.175 0.735 0.810 0.941 0.765 CA 1.454 40 residues pruned to eliminate duplicates Z: 35 36.925 2.183 0.540 0.808 0.971 0.735 CA 1.484 35 residues pruned to eliminate duplicates Z: 40 38.003 2.152 0.667 0.746 0.949 0.769 CA 1.435 36 residues pruned to eliminate duplicates Z: 11 14.773 1.798 0.610 0.820 0.900 0.700 CA 1.358 11 residues pruned to eliminate duplicates Z: 58 40.991 2.112 0.636 0.651 0.912 0.667 CB 1.496 97 residues pruned to eliminate duplicates Z: 60 38.655 2.109 0.612 0.599 0.915 0.661 CB 1.472 60 residues pruned to eliminate duplicates Z: 68 38.642 2.127 0.545 0.591 0.896 0.627 CB 1.471 30 residues pruned to eliminate duplicates Z: 25 29.262 2.009 0.717 0.762 0.917 0.625 CB 1.497 25 residues pruned to eliminate duplicates Z: 44 40.992 2.178 0.686 0.710 0.930 0.605 CA 1.512 44 residues pruned to eliminate duplicates Z: 45 40.110 2.145 0.735 0.708 0.909 0.682 CA 1.479 45 residues pruned to eliminate duplicates Z: 67 49.738 2.136 0.678 0.670 0.970 0.652 CA 1.506 67 residues pruned to eliminate duplicates Z: 68 42.656 2.138 0.631 0.575 0.925 0.597 CB 1.502 68 residues pruned to eliminate duplicates Z: 20 26.782 2.044 0.584 0.847 0.947 0.842 CA 1.488 20 residues pruned to eliminate duplicates Z: 53 40.079 2.117 0.613 0.665 0.962 0.692 CB 1.453 44 residues pruned to eliminate duplicates Z: 21 26.380 2.019 0.772 0.810 0.950 0.750 CA 1.325 21 residues pruned to eliminate duplicates Z: 45 38.302 2.122 0.755 0.688 0.909 0.659 CA 1.436 45 residues pruned to eliminate duplicates Z: 44 42.504 2.152 0.732 0.726 0.953 0.698 CA 1.488 44 residues pruned to eliminate duplicates Z: 45 37.774 2.130 0.666 0.687 0.909 0.727 CB 1.488 45 residues pruned to eliminate duplicates Z: 54 40.307 2.111 0.664 0.658 0.925 0.660 CB 1.472 53 residues pruned to eliminate duplicates Z: 18 26.775 2.107 0.752 0.837 1.000 0.706 CA 1.316 18 residues pruned to eliminate duplicates Z: 43 41.017 2.149 0.750 0.700 0.929 0.619 CB 1.510 43 residues pruned to eliminate duplicates Z: 41 40.616 2.171 0.690 0.735 0.950 0.725 CA 1.492 41 residues pruned to eliminate duplicates Z: 39 41.331 2.183 0.723 0.753 0.921 0.737 CA 1.545 39 residues pruned to eliminate duplicates Z: 44 43.974 2.165 0.714 0.733 0.953 0.721 CA 1.537 44 residues pruned to eliminate duplicates Z: 64 34.469 2.053 0.542 0.583 0.905 0.635 CB 1.401 64 residues pruned to eliminate duplicates Z: 38 45.732 2.195 0.763 0.796 0.973 0.730 CA 1.541 38 residues pruned to eliminate duplicates Z: 63 34.944 2.084 0.610 0.568 0.887 0.597 CB 1.396 63 residues pruned to eliminate duplicates Z: 45 41.316 2.144 0.723 0.708 0.955 0.591 CA 1.462 45 residues pruned to eliminate duplicates Z: 54 39.508 2.125 0.629 0.648 0.925 0.547 CB 1.477 54 residues pruned to eliminate duplicates Z: 45 43.459 2.163 0.783 0.719 0.932 0.682 CA 1.495 45 residues pruned to eliminate duplicates Z: 39 46.103 2.177 0.858 0.766 0.947 0.605 CA 1.542 39 residues pruned to eliminate duplicates Z: 54 42.675 2.100 0.708 0.673 0.962 0.585 CB 1.447 54 residues pruned to eliminate duplicates Z: 17 33.452 2.296 0.933 0.797 1.000 0.812 CA 1.454 17 residues pruned to eliminate duplicates Z: 66 49.548 2.128 0.737 0.675 0.954 0.662 CA 1.483 66 residues pruned to eliminate duplicates Z: 45 43.078 2.136 0.818 0.741 0.932 0.773 CA 1.447 45 residues pruned to eliminate duplicates Z: 45 41.390 2.152 0.748 0.707 0.932 0.614 CA 1.475 45 residues pruned to eliminate duplicates Z: 44 43.893 2.162 0.803 0.723 0.930 0.605 CA 1.510 44 residues pruned to eliminate duplicates Z: 44 41.245 2.170 0.736 0.719 0.953 0.651 CA 1.436 44 residues pruned to eliminate duplicates Z: 45 38.018 2.099 0.689 0.708 0.955 0.705 CA 1.402 45 residues pruned to eliminate duplicates Z: 31 14.769 1.984 0.492 0.335 0.867 0.700 CB 1.259 31 residues pruned to eliminate duplicates Z: 70 41.773 2.104 0.656 0.566 0.913 0.652 CB 1.482 70 residues pruned to eliminate duplicates Z: 20 14.304 2.102 0.694 0.310 0.842 0.526 CA 1.352 20 residues pruned to eliminate duplicates Z: 69 32.298 2.085 0.649 0.390 0.912 0.529 CB 1.404 69 residues pruned to eliminate duplicates Z: 92 45.388 2.128 0.606 0.527 0.912 0.560 CB 1.486 92 residues pruned to eliminate duplicates Z: 26 11.294 1.993 0.490 0.359 0.800 0.560 CB 1.107 26 residues pruned to eliminate duplicates Z: 93 46.698 2.115 0.673 0.535 0.902 0.587 CB 1.473 93 residues pruned to eliminate duplicates Z: 40 22.792 2.111 0.357 0.461 0.923 0.590 CB 1.436 40 residues pruned to eliminate duplicates Z: 75 33.715 2.080 0.495 0.469 0.892 0.527 CB 1.458 75 residues pruned to eliminate duplicates Z: 23 14.382 2.001 0.557 0.408 0.909 0.409 CB 1.193 23 residues pruned to eliminate duplicates Z: 68 41.474 2.136 0.638 0.570 0.910 0.642 CB 1.486 68 residues pruned to eliminate duplicates Z: 75 27.951 2.047 0.368 0.442 0.851 0.486 CB 1.448 75 residues pruned to eliminate duplicates Z: 58 43.668 2.163 0.748 0.602 0.930 0.596 CA 1.493 58 residues pruned to eliminate duplicates Z: 77 29.326 2.021 0.502 0.382 0.921 0.579 CB 1.364 77 residues pruned to eliminate duplicates Z: 102 47.529 2.105 0.683 0.513 0.901 0.683 CB 1.463 102 residues pruned to eliminate duplicates Z: 70 39.923 2.081 0.647 0.548 0.928 0.522 CB 1.443 70 residues pruned to eliminate duplicates Z: 31 16.365 1.983 0.631 0.356 0.867 0.467 CB 1.245 31 residues pruned to eliminate duplicates Z: 23 16.846 2.101 0.531 0.368 0.955 0.545 CB 1.347 23 residues pruned to eliminate duplicates Z: 12 10.121 1.856 0.627 0.426 1.000 0.727 CB 1.092 12 residues pruned to eliminate duplicates Z: 30 15.746 2.090 0.467 0.282 0.862 0.552 CB 1.414 30 residues pruned to eliminate duplicates Z: 82 32.355 2.033 0.479 0.426 0.901 0.593 CB 1.432 82 residues pruned to eliminate duplicates Z: 14 11.011 2.006 0.485 0.369 0.923 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 80 39.063 2.065 0.564 0.459 0.949 0.608 CB 1.494 80 residues pruned to eliminate duplicates Z: 32 22.366 2.012 0.490 0.465 0.935 0.645 CB 1.485 32 residues pruned to eliminate duplicates Z: 37 23.432 2.091 0.477 0.423 0.917 0.528 CB 1.494 37 residues pruned to eliminate duplicates Z: 30 21.760 2.086 0.416 0.499 0.897 0.621 CB 1.527 30 residues pruned to eliminate duplicates Z: 55 23.826 2.018 0.555 0.369 0.796 0.519 CB 1.493 55 residues pruned to eliminate duplicates Z: 31 19.891 2.092 0.439 0.405 0.900 0.600 CB 1.481 31 residues pruned to eliminate duplicates Z: 36 25.099 2.079 0.559 0.468 0.943 0.629 CB 1.435 36 residues pruned to eliminate duplicates Z: 39 24.482 2.069 0.646 0.376 0.921 0.632 CB 1.446 39 residues pruned to eliminate duplicates Z: 37 21.703 2.009 0.596 0.424 0.861 0.556 CB 1.417 37 residues pruned to eliminate duplicates Z: 53 27.235 2.074 0.670 0.395 0.885 0.577 CB 1.377 53 residues pruned to eliminate duplicates Z: 78 36.054 2.072 0.588 0.447 0.883 0.636 CB 1.492 78 residues pruned to eliminate duplicates Z: 66 35.224 2.042 0.616 0.477 0.877 0.569 CB 1.545 66 residues pruned to eliminate duplicates Z: 78 33.676 2.059 0.548 0.404 0.909 0.545 CB 1.465 78 residues pruned to eliminate duplicates Z: 32 25.357 2.111 0.622 0.472 0.903 0.613 CB 1.515 32 residues pruned to eliminate duplicates Z: 56 27.171 2.076 0.632 0.413 0.873 0.545 CB 1.357 56 residues pruned to eliminate duplicates Z: 38 27.461 2.055 0.738 0.453 0.946 0.568 CB 1.402 38 residues pruned to eliminate duplicates Z: 55 29.094 2.041 0.678 0.390 0.944 0.574 CB 1.374 55 residues pruned to eliminate duplicates Z: 22 14.381 1.937 0.576 0.296 0.952 0.524 CB 1.357 22 residues pruned to eliminate duplicates Z: 33 17.188 1.958 0.404 0.375 0.906 0.469 CA 1.394 33 residues pruned to eliminate duplicates Z: 74 35.752 2.101 0.536 0.445 0.890 0.644 CA 1.540 74 residues pruned to eliminate duplicates Z: 16 12.707 1.998 0.526 0.348 0.867 0.400 CB 1.463 16 residues pruned to eliminate duplicates Z: 18 11.499 1.943 0.503 0.314 0.941 0.529 CB 1.246 18 residues pruned to eliminate duplicates Z: 42 27.690 2.088 0.688 0.424 0.927 0.610 CB 1.434 42 residues pruned to eliminate duplicates Z: 35 23.247 2.057 0.644 0.436 0.912 0.529 CB 1.382 35 residues pruned to eliminate duplicates Z: 58 38.473 2.106 0.646 0.536 0.930 0.649 CA 1.526 58 residues pruned to eliminate duplicates Z: 12 6.317 1.751 0.648 0.240 0.818 0.545 CB 1.090 12 residues pruned to eliminate duplicates Z: 18 12.920 1.992 0.776 0.261 0.882 0.471 CB 1.319 18 residues pruned to eliminate duplicates Z: 35 25.904 2.072 0.525 0.502 0.941 0.618 CA 1.491 35 residues pruned to eliminate duplicates Z: 38 27.944 2.039 0.665 0.523 0.973 0.622 CA 1.359 38 residues pruned to eliminate duplicates Z: 120 55.309 2.115 0.613 0.550 0.933 0.605 CA 1.518 120 residues pruned to eliminate duplicates Z: 24 17.199 2.014 0.618 0.300 0.913 0.391 CA 1.507 24 residues pruned to eliminate duplicates Z: 34 20.612 2.053 0.448 0.373 0.909 0.455 CA 1.520 34 residues pruned to eliminate duplicates Z: 53 20.905 1.971 0.392 0.404 0.846 0.538 CB 1.381 53 residues pruned to eliminate duplicates Z: 29 23.605 2.118 0.411 0.535 0.964 0.679 CA 1.495 29 residues pruned to eliminate duplicates Z: 47 33.170 2.075 0.624 0.484 0.957 0.565 CB 1.542 47 residues pruned to eliminate duplicates Z: 72 38.945 2.078 0.698 0.466 0.873 0.535 CB 1.553 72 residues pruned to eliminate duplicates Z: 35 25.753 2.099 0.516 0.495 0.941 0.559 CA 1.482 35 residues pruned to eliminate duplicates Z: 39 25.363 2.050 0.540 0.459 0.921 0.632 CA 1.476 39 residues pruned to eliminate duplicates Z: 36 25.150 2.084 0.512 0.500 0.943 0.600 CA 1.431 36 residues pruned to eliminate duplicates Z: 61 35.454 2.076 0.679 0.514 0.867 0.567 CB 1.494 61 residues pruned to eliminate duplicates Z: 35 26.008 2.098 0.570 0.476 0.971 0.559 CA 1.430 35 residues pruned to eliminate duplicates Z: 46 32.593 2.093 0.601 0.495 0.956 0.622 CA 1.525 46 residues pruned to eliminate duplicates Z: 72 34.318 2.061 0.547 0.428 0.944 0.563 CA 1.459 72 residues pruned to eliminate duplicates Z: 28 26.902 2.171 0.547 0.580 1.000 0.704 CA 1.427 28 residues pruned to eliminate duplicates Z: 31 24.602 2.105 0.509 0.514 0.967 0.600 CA 1.442 31 residues pruned to eliminate duplicates Z: 74 36.871 2.020 0.731 0.486 0.890 0.630 CB 1.406 92 residues pruned to eliminate duplicates Z: 38 26.339 2.061 0.583 0.447 0.946 0.541 CA 1.482 38 residues pruned to eliminate duplicates Z: 63 39.742 2.067 0.762 0.524 0.903 0.597 CB 1.499 63 residues pruned to eliminate duplicates Z: 48 34.386 2.073 0.739 0.497 0.915 0.660 CA 1.525 48 residues pruned to eliminate duplicates Z: 32 23.322 2.078 0.554 0.520 0.871 0.645 CA 1.461 32 residues pruned to eliminate duplicates Z: 35 30.318 2.113 0.703 0.517 0.971 0.706 CA 1.463 35 residues pruned to eliminate duplicates Z: 29 28.027 2.133 0.573 0.568 1.000 0.786 CA 1.479 29 residues pruned to eliminate duplicates Z: 36 28.850 2.090 0.609 0.489 1.000 0.657 CA 1.466 36 residues pruned to eliminate duplicates Z: 63 37.875 2.074 0.645 0.464 0.952 0.726 CA 1.538 63 residues pruned to eliminate duplicates Z: 35 27.517 2.102 0.678 0.485 0.941 0.618 CA 1.444 35 residues pruned to eliminate duplicates Z: 24 24.255 2.126 0.589 0.612 0.957 0.652 CA 1.408 24 residues pruned to eliminate duplicates Z: 35 29.296 2.099 0.709 0.503 0.941 0.559 CA 1.484 35 residues pruned to eliminate duplicates Z: 14 13.956 1.990 0.897 0.439 0.846 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 11 24.126 2.146 1.282 0.650 0.900 0.700 CB 1.505 11 residues pruned to eliminate duplicates Z: 14 20.718 2.047 1.024 0.499 0.923 0.462 CB 1.504 14 residues pruned to eliminate duplicates Z: 14 18.365 2.029 0.884 0.464 0.923 0.462 CB 1.498 14 residues pruned to eliminate duplicates Z: 20 15.933 1.888 0.807 0.596 0.842 0.526 CB 1.161 20 residues pruned to eliminate duplicates Z: 15 17.953 1.995 1.065 0.423 0.929 0.500 CB 1.359 15 residues pruned to eliminate duplicates Z: 15 14.598 1.997 0.933 0.417 0.786 0.500 CB 1.402 15 residues pruned to eliminate duplicates Z: 19 14.168 1.878 0.743 0.476 0.889 0.500 CB 1.176 19 residues pruned to eliminate duplicates Z: 15 15.805 2.008 0.984 0.434 0.857 0.571 CB 1.324 15 residues pruned to eliminate duplicates Z: 19 18.069 1.935 0.925 0.531 0.889 0.611 CB 1.248 19 residues pruned to eliminate duplicates Z: 51 41.566 2.093 0.812 0.610 0.940 0.660 CA 1.485 53 residues pruned to eliminate duplicates Z: 7 5.342 1.594 0.232 0.460 1.000 0.333 CA 1.157 7 residues pruned to eliminate duplicates Z: 24 34.425 2.112 1.158 0.622 0.870 0.652 CB 1.614 24 residues pruned to eliminate duplicates Z: 12 23.281 2.046 1.317 0.716 0.818 0.818 CA 1.488 12 residues pruned to eliminate duplicates Z: 25 29.072 2.007 1.068 0.579 0.875 0.750 CA 1.515 25 residues pruned to eliminate duplicates Z: 26 30.213 1.997 1.173 0.572 0.880 0.600 CB 1.476 26 residues pruned to eliminate duplicates Z: 12 25.376 2.102 1.094 0.698 0.909 0.818 N 1.596 37 residues pruned to eliminate duplicates Z: 15 21.717 2.033 1.111 0.556 0.929 0.714 CA 1.379 15 residues pruned to eliminate duplicates Z: 14 23.461 1.992 1.301 0.607 1.000 0.846 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 27.198 2.163 1.160 0.621 1.000 0.818 CB 1.565 12 residues pruned to eliminate duplicates Z: 7 4.598 1.521 1.133 0.403 0.667 0.500 CA 0.962 7 residues pruned to eliminate duplicates Z: 14 24.700 2.057 1.128 0.650 0.923 0.692 CA 1.475 14 residues pruned to eliminate duplicates Z: 14 20.828 2.071 1.170 0.584 0.846 0.692 CB 1.401 14 residues pruned to eliminate duplicates Z: 13 23.457 2.090 0.926 0.653 0.917 0.833 CA 1.591 13 residues pruned to eliminate duplicates Z: 10 4.130 1.477 0.404 0.380 0.889 0.444 CB 0.849 10 residues pruned to eliminate duplicates Z: 25 9.692 1.600 0.467 0.574 0.958 0.708 CB 0.819 25 residues pruned to eliminate duplicates Z: 8 5.291 1.635 0.540 0.369 1.000 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 10 5.603 1.503 0.623 0.417 0.889 0.333 CA 0.939 10 residues pruned to eliminate duplicates Z: 7 4.062 1.471 0.525 0.474 0.833 0.500 CA 0.910 7 residues pruned to eliminate duplicates Z: 11 4.223 1.508 0.124 0.464 0.800 0.500 CA 1.022 11 residues pruned to eliminate duplicates Z: 14 7.175 1.496 0.415 0.418 0.923 0.231 CA 1.109 14 residues pruned to eliminate duplicates Z: 16 6.980 1.455 0.481 0.398 0.867 0.400 CA 1.075 16 residues pruned to eliminate duplicates Z: 22 11.792 1.573 0.569 0.440 0.952 0.524 CB 1.164 22 residues pruned to eliminate duplicates Z: 26 14.274 1.625 0.760 0.572 1.000 0.560 CB 0.931 26 residues pruned to eliminate duplicates Z: 14 8.254 1.650 0.609 0.766 0.923 0.462 CB 0.738 14 residues pruned to eliminate duplicates Z: 21 7.815 1.535 0.536 0.468 0.900 0.500 CB 0.851 21 residues pruned to eliminate duplicates Z: 10 5.871 1.615 0.619 0.427 0.889 0.444 CB 0.908 10 residues pruned to eliminate duplicates Z: 16 6.673 1.604 0.417 0.641 0.933 0.600 CB 0.712 16 residues pruned to eliminate duplicates Z: 13 9.226 1.703 0.750 0.834 0.917 0.833 CB 0.731 13 residues pruned to eliminate duplicates Z: 16 6.899 1.613 0.595 0.657 0.933 0.800 CB 0.641 16 residues pruned to eliminate duplicates Z: 24 15.505 1.615 0.722 0.648 0.957 0.739 CB 1.058 24 residues pruned to eliminate duplicates Z: 13 8.347 1.722 0.710 0.751 0.917 0.583 CB 0.713 13 residues pruned to eliminate duplicates Z: 26 13.729 1.634 0.696 0.594 0.920 0.600 CB 0.985 26 residues pruned to eliminate duplicates Z: 8 7.212 1.647 0.746 0.631 1.000 0.857 CB 0.839 8 residues pruned to eliminate duplicates Z: 18 10.652 1.645 0.614 0.570 1.000 0.647 CB 0.910 18 residues pruned to eliminate duplicates Z: 25 12.016 1.576 0.516 0.555 1.000 0.500 CB 0.973 25 residues pruned to eliminate duplicates Z: 6 8.521 1.758 0.434 0.880 1.000 1.000 CA 1.095 6 residues pruned to eliminate duplicates 304 residues left after pruning, divided into chains as follows: A: 9 B: 16 C: 27 D: 9 E: 21 F: 22 G: 17 H: 10 I: 146 J: 27 CC for partial structure against native data = 40.52 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.463, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.764 for dens.mod. cycle 6 = 0.301, Contrast = 0.639, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.767 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.768 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.769 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.87 - 3.83 - 3.34 - 3.02 - 2.80 - 2.63 - 2.50 - 2.39 - 2.29 - 2.20 0.725 0.737 0.685 0.652 0.639 0.653 0.660 0.613 0.573 0.545 0.865 0.884 0.827 0.794 0.789 0.814 0.816 0.766 0.710 0.674 N 2268 2279 2240 2321 2260 2274 2199 2255 2375 2133 Estimated mean FOM = 0.649 Pseudo-free CC = 67.59 % Best trace (cycle 2 with CC 43.21%) was saved as ./1vlm-2.2-parrot-mrncs/1vlm-2.2-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.8 - FFTs and peak-searches 8.9 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 524.3 - Tripeptide search 4684.9 - Chain tracing 0.0 - NCS analysis 13.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:13:13 Total time: 5235.74 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 87.86 Used memory is bytes: 2547528