++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:09:47 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: ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.ins Phases from ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.phi Native data from ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.hkl Listing output to ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.lst Phases output to ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.phs Poly-Ala trace output to ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 2 1 Allowed origin shift code: 10 29617 Reflections read from file ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.phi 29617 Reflections read from file ./2owp-2.0-parrot-hancs/2owp-2.0-parrot-hancs.hkl 29617 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000760h^2 +0.000760k^2 -0.000371l^2 +0.000000kl +0.000000hl +0.000760hk 282 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 29 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.695 = 0.300, Contrast = 0.489, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.748, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.798, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.827, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.844, Connect. = 0.768 for dens.mod. cycle 6 = 0.300, Contrast = 0.854, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1697 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 350 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 88 64.388 2.206 1.013 0.577 0.931 0.575 CB 1.550 B: 21 45.023 2.350 0.967 0.936 0.950 0.750 CA 1.597 21 residues pruned to eliminate duplicates C: 23 45.279 2.261 1.006 0.891 0.955 0.636 CA 1.603 D: 91 66.107 2.201 1.022 0.611 0.933 0.611 CB 1.510 23 residues pruned to eliminate duplicates E: 81 63.263 2.226 0.966 0.582 0.938 0.550 CB 1.593 81 residues pruned to eliminate duplicates F: 21 44.546 2.373 0.836 0.935 0.950 0.800 CB 1.677 21 residues pruned to eliminate duplicates G: 42 43.278 2.167 1.019 0.632 0.927 0.780 CB 1.473 42 residues pruned to eliminate duplicates H: 72 60.613 2.201 1.033 0.620 0.930 0.479 CB 1.544 72 residues pruned to eliminate duplicates I: 21 45.917 2.355 0.920 0.914 0.950 0.600 CA 1.690 21 residues pruned to eliminate duplicates J: 21 34.009 2.313 0.499 0.930 1.000 0.900 CA 1.535 21 residues pruned to eliminate duplicates K: 23 38.210 2.132 0.781 0.934 1.000 0.773 CA 1.496 23 residues pruned to eliminate duplicates L: 16 23.262 2.116 0.939 0.520 0.933 0.800 CA 1.538 M: 81 61.940 2.234 0.904 0.607 0.925 0.550 CB 1.591 83 residues pruned to eliminate duplicates N: 21 61.552 2.384 1.405 0.951 0.950 0.500 CB 1.742 21 residues pruned to eliminate duplicates O: 22 45.660 2.318 0.905 0.923 0.952 0.619 CB 1.665 22 residues pruned to eliminate duplicates P: 8 26.584 2.331 0.726 0.884 1.000 0.857 CA 1.804 8 residues pruned to eliminate duplicates Q: 52 42.243 2.114 1.047 0.479 0.922 0.627 CB 1.515 32 residues pruned to eliminate duplicates R: 13 18.442 1.946 0.601 0.863 1.000 0.750 CB 1.254 13 residues pruned to eliminate duplicates S: 22 45.066 2.335 0.917 0.908 0.952 0.762 CA 1.638 22 residues pruned to eliminate duplicates T: 12 18.527 1.984 0.543 0.861 1.000 0.909 CB 1.341 12 residues pruned to eliminate duplicates U: 14 33.088 2.385 0.706 0.929 1.000 0.692 CA 1.578 14 residues pruned to eliminate duplicates V: 19 43.575 2.253 1.086 0.881 0.944 0.500 CB 1.675 19 residues pruned to eliminate duplicates W: 23 42.472 2.237 0.785 0.924 1.000 0.909 CA 1.593 23 residues pruned to eliminate duplicates X: 108 67.268 2.216 0.918 0.567 0.916 0.551 CB 1.566 108 residues pruned to eliminate duplicates Y: 23 46.776 2.241 1.076 0.937 1.000 0.864 CA 1.492 26 residues pruned to eliminate duplicates Z: 56 54.579 2.222 0.930 0.608 0.964 0.764 CB 1.608 56 residues pruned to eliminate duplicates Z: 103 68.031 2.204 1.028 0.503 0.951 0.618 CB 1.580 99 residues pruned to eliminate duplicates Z: 40 42.170 2.176 0.984 0.512 0.923 0.590 CA 1.674 12 residues pruned to eliminate duplicates Z: 22 40.525 2.291 0.742 0.938 1.000 0.857 CA 1.541 23 residues pruned to eliminate duplicates Z: 22 37.770 2.254 0.732 0.906 0.952 0.714 CA 1.577 22 residues pruned to eliminate duplicates Z: 21 39.153 2.297 0.803 0.935 0.950 0.850 CA 1.550 21 residues pruned to eliminate duplicates Z: 15 40.012 2.363 1.052 0.928 0.929 0.643 CA 1.664 15 residues pruned to eliminate duplicates Z: 21 32.956 2.234 0.510 0.940 1.000 0.800 CA 1.517 21 residues pruned to eliminate duplicates Z: 22 34.892 2.225 0.733 0.887 1.000 0.857 CA 1.424 22 residues pruned to eliminate duplicates Z: 66 47.474 2.154 0.925 0.474 0.954 0.585 CB 1.529 66 residues pruned to eliminate duplicates Z: 15 17.382 2.030 1.020 0.504 0.929 0.500 CB 1.216 15 residues pruned to eliminate duplicates Z: 22 37.053 2.219 0.678 0.943 1.000 0.857 CA 1.504 22 residues pruned to eliminate duplicates Z: 10 18.885 2.050 0.527 0.886 1.000 1.000 CA 1.451 10 residues pruned to eliminate duplicates Z: 24 43.364 2.157 1.017 0.924 0.957 0.565 CB 1.526 24 residues pruned to eliminate duplicates Z: 22 48.051 2.295 1.215 0.893 0.952 0.238 CB 1.555 22 residues pruned to eliminate duplicates Z: 49 36.898 2.082 0.937 0.588 0.896 0.667 CB 1.355 49 residues pruned to eliminate duplicates Z: 86 53.514 2.144 0.934 0.515 0.918 0.600 CB 1.502 86 residues pruned to eliminate duplicates Z: 15 19.900 1.874 0.760 0.763 1.000 0.714 CA 1.276 15 residues pruned to eliminate duplicates Z: 25 28.808 2.061 1.104 0.493 0.958 0.750 CB 1.424 25 residues pruned to eliminate duplicates Z: 22 60.464 2.290 1.338 0.939 1.000 0.714 CA 1.713 22 residues pruned to eliminate duplicates Z: 20 35.521 2.199 0.821 0.944 1.000 0.842 CA 1.409 20 residues pruned to eliminate duplicates Z: 22 41.916 2.269 0.892 0.919 0.952 0.762 CA 1.576 22 residues pruned to eliminate duplicates Z: 128 82.925 2.241 1.061 0.555 0.945 0.591 CB 1.598 128 residues pruned to eliminate duplicates Z: 53 48.453 2.204 0.977 0.604 0.942 0.577 CB 1.483 53 residues pruned to eliminate duplicates Z: 23 36.483 2.209 0.808 0.919 0.955 0.727 CA 1.438 23 residues pruned to eliminate duplicates Z: 23 38.686 2.180 0.736 0.930 1.000 0.864 CA 1.524 23 residues pruned to eliminate duplicates Z: 33 31.576 2.102 0.960 0.437 0.938 0.438 CB 1.542 33 residues pruned to eliminate duplicates Z: 121 80.975 2.229 1.018 0.579 0.958 0.625 CB 1.590 117 residues pruned to eliminate duplicates Z: 26 11.863 1.802 1.039 0.242 0.760 0.480 CB 1.144 26 residues pruned to eliminate duplicates Z: 126 79.463 2.218 0.969 0.544 0.976 0.656 CB 1.598 126 residues pruned to eliminate duplicates Z: 14 30.667 2.337 0.806 0.925 0.923 0.769 CA 1.532 14 residues pruned to eliminate duplicates Z: 13 22.209 2.046 0.592 0.753 1.000 0.667 CA 1.570 13 residues pruned to eliminate duplicates Z: 9 21.654 2.156 0.633 0.888 1.000 0.750 CB 1.566 9 residues pruned to eliminate duplicates Z: 21 44.009 2.270 1.047 0.923 0.950 0.400 CB 1.567 21 residues pruned to eliminate duplicates Z: 14 18.875 2.219 0.875 0.451 0.846 0.692 CB 1.563 15 residues pruned to eliminate duplicates Z: 11 20.823 1.782 0.869 0.898 1.000 0.500 CB 1.414 11 residues pruned to eliminate duplicates Z: 22 50.384 2.267 1.047 0.948 1.000 0.810 CA 1.636 22 residues pruned to eliminate duplicates Z: 77 55.609 2.195 0.883 0.573 0.921 0.618 CB 1.562 77 residues pruned to eliminate duplicates Z: 17 21.619 2.037 0.724 0.564 0.875 0.562 CA 1.653 17 residues pruned to eliminate duplicates Z: 30 38.787 2.219 1.056 0.605 0.897 0.655 CB 1.594 30 residues pruned to eliminate duplicates Z: 33 31.373 2.098 1.037 0.459 0.938 0.656 CB 1.443 33 residues pruned to eliminate duplicates Z: 13 19.953 1.939 0.608 0.873 0.917 0.667 CA 1.468 13 residues pruned to eliminate duplicates Z: 13 26.985 2.294 1.020 0.487 1.000 0.667 CA 1.703 13 residues pruned to eliminate duplicates Z: 21 39.297 2.308 0.777 0.930 1.000 0.750 CA 1.498 21 residues pruned to eliminate duplicates Z: 22 13.507 1.911 0.539 0.337 0.857 0.429 CA 1.397 22 residues pruned to eliminate duplicates Z: 26 28.333 2.127 1.163 0.447 0.800 0.600 CA 1.625 26 residues pruned to eliminate duplicates Z: 21 56.644 2.385 1.179 0.935 1.000 0.650 CB 1.698 21 residues pruned to eliminate duplicates Z: 57 47.669 2.161 1.007 0.504 0.964 0.696 CB 1.517 57 residues pruned to eliminate duplicates Z: 12 14.800 2.018 0.377 0.875 1.000 0.909 CB 1.168 12 residues pruned to eliminate duplicates Z: 8 14.182 2.216 0.421 0.880 0.857 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 23 50.175 2.234 1.296 0.912 0.955 0.364 CA 1.547 23 residues pruned to eliminate duplicates Z: 77 57.813 2.191 0.940 0.530 0.974 0.632 CB 1.555 70 residues pruned to eliminate duplicates Z: 45 47.169 2.226 1.050 0.522 0.955 0.682 CB 1.598 45 residues pruned to eliminate duplicates Z: 124 72.323 2.168 1.001 0.548 0.943 0.585 CB 1.521 124 residues pruned to eliminate duplicates Z: 24 33.861 2.157 0.779 0.868 0.957 0.696 CA 1.406 24 residues pruned to eliminate duplicates Z: 33 41.335 2.195 1.008 0.592 0.906 0.656 CA 1.675 33 residues pruned to eliminate duplicates Z: 9 11.754 1.933 0.987 0.570 0.750 0.500 CB 1.347 Z: 22 49.032 2.229 1.208 0.909 0.952 0.571 CA 1.620 22 residues pruned to eliminate duplicates Z: 53 49.098 2.219 0.914 0.607 0.942 0.577 CB 1.537 53 residues pruned to eliminate duplicates Z: 12 15.451 1.917 0.519 0.801 0.909 0.727 CB 1.353 12 residues pruned to eliminate duplicates Z: 38 28.562 2.046 0.867 0.422 0.919 0.676 CB 1.451 38 residues pruned to eliminate duplicates Z: 24 41.452 2.095 1.206 0.902 0.913 0.652 CA 1.461 24 residues pruned to eliminate duplicates Z: 8 20.274 2.256 0.505 0.881 1.000 1.000 CB 1.635 8 residues pruned to eliminate duplicates Z: 69 57.132 2.206 0.953 0.634 0.941 0.529 CB 1.507 69 residues pruned to eliminate duplicates Z: 24 23.284 2.048 0.988 0.426 0.913 0.609 CB 1.411 24 residues pruned to eliminate duplicates Z: 25 29.426 2.071 0.602 0.905 1.000 0.917 CA 1.288 25 residues pruned to eliminate duplicates Z: 14 39.009 2.255 1.263 0.924 1.000 0.692 CB 1.489 14 residues pruned to eliminate duplicates Z: 8 17.721 2.024 0.482 0.879 1.000 0.714 CB 1.620 8 residues pruned to eliminate duplicates Z: 22 40.087 2.228 0.916 0.927 0.952 0.619 CB 1.507 22 residues pruned to eliminate duplicates Z: 72 66.727 2.240 1.057 0.636 0.930 0.563 CB 1.628 72 residues pruned to eliminate duplicates Z: 21 53.682 2.373 1.135 0.925 1.000 0.850 CA 1.663 21 residues pruned to eliminate duplicates Z: 35 31.423 2.146 0.920 0.612 0.824 0.471 CB 1.428 35 residues pruned to eliminate duplicates Z: 10 15.665 2.002 0.333 0.891 1.000 0.889 CA 1.407 10 residues pruned to eliminate duplicates Z: 10 3.808 1.430 0.573 0.275 0.778 0.333 CB 0.937 10 residues pruned to eliminate duplicates Z: 33 37.349 2.109 0.914 0.650 0.906 0.625 CB 1.570 33 residues pruned to eliminate duplicates Z: 48 42.681 2.181 0.942 0.476 0.915 0.702 CB 1.646 48 residues pruned to eliminate duplicates Z: 22 43.422 2.285 0.824 0.943 1.000 0.810 CA 1.575 22 residues pruned to eliminate duplicates Z: 8 12.021 2.066 0.395 0.864 0.857 0.857 CA 1.349 8 residues pruned to eliminate duplicates Z: 67 53.409 2.190 0.969 0.495 0.955 0.697 CB 1.605 67 residues pruned to eliminate duplicates Z: 51 54.244 2.296 0.817 0.639 0.960 0.640 CB 1.681 51 residues pruned to eliminate duplicates Z: 21 34.917 2.262 0.670 0.948 1.000 0.900 CA 1.428 21 residues pruned to eliminate duplicates Z: 22 27.653 2.218 0.406 0.911 0.952 0.857 CA 1.439 22 residues pruned to eliminate duplicates Z: 22 53.802 2.242 1.415 0.947 0.952 0.571 CB 1.573 22 residues pruned to eliminate duplicates Z: 9 9.566 1.612 1.001 0.811 0.875 0.375 CB 0.914 9 residues pruned to eliminate duplicates Z: 9 17.824 2.090 0.657 0.827 1.000 0.750 CB 1.371 9 residues pruned to eliminate duplicates Z: 23 17.529 2.005 0.558 0.414 0.955 0.500 CB 1.372 23 residues pruned to eliminate duplicates Z: 11 14.643 1.867 0.469 0.912 0.900 0.900 CB 1.328 11 residues pruned to eliminate duplicates Z: 7 7.779 1.791 0.869 0.329 1.000 0.667 CA 1.145 7 residues pruned to eliminate duplicates Z: 27 40.737 2.182 1.250 0.519 1.000 0.615 CA 1.597 27 residues pruned to eliminate duplicates Z: 9 26.724 2.090 1.070 0.918 1.000 0.875 CB 1.541 9 residues pruned to eliminate duplicates Z: 12 24.575 2.029 0.853 0.833 1.000 0.727 CB 1.478 12 residues pruned to eliminate duplicates Z: 13 17.004 2.022 1.008 0.550 0.917 0.500 CB 1.255 13 residues pruned to eliminate duplicates Z: 15 46.490 2.306 1.532 0.941 0.929 0.286 CB 1.591 15 residues pruned to eliminate duplicates Z: 22 39.134 2.267 0.824 0.905 1.000 0.905 CA 1.470 22 residues pruned to eliminate duplicates Z: 14 19.738 1.922 0.898 0.827 0.846 0.385 CA 1.337 14 residues pruned to eliminate duplicates Z: 52 51.976 2.203 1.025 0.609 0.941 0.569 CB 1.564 52 residues pruned to eliminate duplicates Z: 32 36.146 2.166 1.060 0.586 0.935 0.613 CB 1.433 32 residues pruned to eliminate duplicates Z: 8 6.688 1.918 -0.200 0.577 1.000 0.714 CB 1.530 Z: 13 19.810 1.961 0.938 0.819 0.917 0.583 CB 1.245 13 residues pruned to eliminate duplicates Z: 17 21.962 2.062 0.554 0.797 0.938 0.812 CB 1.410 17 residues pruned to eliminate duplicates Z: 13 20.953 1.959 0.537 0.790 1.000 0.500 CB 1.557 13 residues pruned to eliminate duplicates Z: 33 34.478 2.151 1.062 0.520 0.938 0.562 CB 1.437 33 residues pruned to eliminate duplicates Z: 39 40.941 2.169 0.990 0.545 0.921 0.763 CB 1.599 39 residues pruned to eliminate duplicates Z: 12 19.796 1.959 0.706 0.891 0.909 0.727 CB 1.413 12 residues pruned to eliminate duplicates Z: 15 29.358 2.285 0.721 0.939 1.000 0.929 CA 1.386 15 residues pruned to eliminate duplicates Z: 9 5.701 1.769 0.858 0.278 0.875 0.625 CB 0.901 9 residues pruned to eliminate duplicates Z: 12 22.311 2.051 0.831 0.833 1.000 0.636 CB 1.344 12 residues pruned to eliminate duplicates Z: 77 52.049 2.157 0.862 0.549 0.934 0.605 CB 1.517 77 residues pruned to eliminate duplicates Z: 31 39.639 2.239 0.981 0.622 0.867 0.700 CB 1.677 31 residues pruned to eliminate duplicates Z: 15 31.769 2.416 0.660 0.919 0.929 0.786 CA 1.607 15 residues pruned to eliminate duplicates Z: 10 17.309 2.040 0.794 0.632 1.000 0.778 CA 1.393 10 residues pruned to eliminate duplicates Z: 16 22.894 2.001 0.981 0.555 0.933 0.733 CA 1.515 16 residues pruned to eliminate duplicates Z: 18 17.596 2.126 0.595 0.394 0.941 0.471 CB 1.495 18 residues pruned to eliminate duplicates Z: 8 5.263 1.920 -0.219 0.675 1.000 0.857 CB 1.130 Z: 7 7.026 1.882 0.591 0.449 0.833 0.667 CB 1.212 Z: 129 74.009 2.182 0.943 0.547 0.953 0.570 CB 1.546 129 residues pruned to eliminate duplicates Z: 8 17.337 2.225 0.537 0.857 1.000 0.714 CB 1.412 8 residues pruned to eliminate duplicates Z: 10 10.737 1.833 0.224 0.636 1.000 0.667 CB 1.404 Z: 11 15.835 2.015 0.683 0.901 1.000 0.900 CB 1.053 11 residues pruned to eliminate duplicates Z: 72 43.586 2.114 0.798 0.504 0.915 0.634 CB 1.481 72 residues pruned to eliminate duplicates Z: 43 48.026 2.174 1.140 0.636 0.929 0.690 CB 1.511 43 residues pruned to eliminate duplicates Z: 60 42.907 2.123 0.934 0.484 0.915 0.610 CB 1.511 60 residues pruned to eliminate duplicates Z: 21 48.515 2.329 1.115 0.942 0.950 0.450 CB 1.607 21 residues pruned to eliminate duplicates Z: 13 18.971 1.956 0.759 0.817 0.833 0.667 CA 1.450 13 residues pruned to eliminate duplicates Z: 59 41.224 2.117 0.903 0.504 0.897 0.569 CB 1.493 59 residues pruned to eliminate duplicates Z: 12 20.590 2.058 0.972 0.692 0.818 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 11 12.081 1.998 0.432 0.543 0.800 0.500 C 1.601 5 residues pruned to eliminate duplicates Z: 11 19.312 2.099 0.607 0.876 0.900 0.600 CB 1.462 11 residues pruned to eliminate duplicates Z: 69 40.102 2.067 0.857 0.472 0.868 0.618 CB 1.502 69 residues pruned to eliminate duplicates Z: 7 5.967 1.816 -0.180 0.680 1.000 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 18.202 2.049 0.430 0.897 1.000 0.875 CA 1.573 9 residues pruned to eliminate duplicates Z: 13 14.127 2.050 0.508 0.559 1.000 0.583 CB 1.246 13 residues pruned to eliminate duplicates Z: 44 37.716 2.174 0.879 0.420 0.953 0.558 CB 1.604 44 residues pruned to eliminate duplicates Z: 12 26.546 2.078 0.960 0.695 1.000 0.727 CA 1.645 12 residues pruned to eliminate duplicates Z: 12 20.055 2.097 0.749 0.845 1.000 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 6 4.587 1.457 0.418 0.709 1.000 0.800 CA 0.821 6 residues pruned to eliminate duplicates Z: 55 41.206 2.191 0.755 0.567 0.907 0.463 CB 1.506 55 residues pruned to eliminate duplicates Z: 13 19.590 1.953 0.823 0.805 0.833 0.583 CB 1.461 13 residues pruned to eliminate duplicates Z: 53 51.422 2.271 0.981 0.603 0.923 0.462 CB 1.558 53 residues pruned to eliminate duplicates Z: 40 49.909 2.204 1.129 0.685 0.949 0.513 CB 1.515 40 residues pruned to eliminate duplicates Z: 8 20.116 2.114 0.702 0.842 1.000 1.000 CB 1.575 8 residues pruned to eliminate duplicates Z: 24 26.278 2.067 0.549 0.883 1.000 0.826 CA 1.237 24 residues pruned to eliminate duplicates Z: 46 43.729 2.157 1.087 0.461 0.933 0.644 CA 1.614 46 residues pruned to eliminate duplicates Z: 74 49.916 2.137 1.036 0.525 0.904 0.589 CB 1.450 74 residues pruned to eliminate duplicates Z: 20 21.319 2.059 0.660 0.613 0.895 0.632 CA 1.438 20 residues pruned to eliminate duplicates Z: 9 25.950 2.019 1.049 0.909 1.000 0.625 CB 1.574 9 residues pruned to eliminate duplicates Z: 19 16.073 1.975 0.608 0.567 0.778 0.389 CB 1.437 19 residues pruned to eliminate duplicates Z: 11 8.197 1.787 0.666 0.564 0.800 0.600 CB 1.023 7 residues pruned to eliminate duplicates Z: 60 45.316 2.114 0.904 0.510 0.966 0.610 CB 1.502 60 residues pruned to eliminate duplicates Z: 16 20.452 2.109 0.876 0.485 0.933 0.667 CB 1.452 14 residues pruned to eliminate duplicates Z: 8 4.035 1.538 0.721 0.214 0.714 0.571 CA 1.130 8 residues pruned to eliminate duplicates Z: 105 58.845 2.158 0.915 0.507 0.885 0.654 CB 1.568 105 residues pruned to eliminate duplicates Z: 52 51.534 2.229 1.031 0.613 0.902 0.490 CB 1.587 52 residues pruned to eliminate duplicates Z: 54 45.681 2.164 0.985 0.574 0.906 0.528 CB 1.502 54 residues pruned to eliminate duplicates Z: 50 38.954 2.144 0.885 0.520 0.898 0.653 CB 1.504 50 residues pruned to eliminate duplicates Z: 16 21.544 2.090 0.922 0.396 1.000 0.467 CA 1.545 16 residues pruned to eliminate duplicates Z: 25 8.313 1.792 0.581 0.299 0.750 0.333 CB 0.999 25 residues pruned to eliminate duplicates Z: 10 13.631 2.053 0.274 0.831 1.000 0.556 CA 1.304 10 residues pruned to eliminate duplicates Z: 12 11.391 1.989 0.540 0.467 1.000 0.545 CB 1.160 12 residues pruned to eliminate duplicates Z: 105 60.899 2.139 0.944 0.478 0.942 0.596 CB 1.558 105 residues pruned to eliminate duplicates Z: 6 7.214 1.710 0.299 0.736 1.000 0.600 CA 1.175 6 residues pruned to eliminate duplicates Z: 22 22.841 2.129 0.855 0.379 0.905 0.476 CB 1.586 22 residues pruned to eliminate duplicates Z: 9 3.464 1.574 0.572 0.288 0.625 0.500 CB 1.005 Z: 7 7.312 1.615 0.853 0.482 0.833 0.500 CB 1.219 Z: 14 27.749 2.243 0.902 0.530 1.000 0.692 CA 1.751 14 residues pruned to eliminate duplicates Z: 18 10.222 1.848 0.283 0.393 0.882 0.529 CB 1.327 26 residues pruned to eliminate duplicates Z: 10 6.625 1.829 -0.193 0.585 1.000 0.778 CB 1.379 Z: 12 8.968 1.923 0.775 0.285 0.727 0.455 CB 1.386 12 residues pruned to eliminate duplicates Z: 18 32.736 2.277 0.780 0.831 1.000 0.824 CA 1.472 18 residues pruned to eliminate duplicates Z: 6 3.743 1.530 0.152 0.764 0.800 0.400 CA 0.939 6 residues pruned to eliminate duplicates Z: 13 18.577 1.880 0.985 0.931 1.000 0.917 CB 1.004 13 residues pruned to eliminate duplicates Z: 27 31.021 2.134 0.898 0.467 0.962 0.538 CB 1.615 27 residues pruned to eliminate duplicates Z: 14 25.067 1.939 1.020 0.837 1.000 0.692 CB 1.327 14 residues pruned to eliminate duplicates Z: 11 13.058 1.850 0.908 0.581 0.800 0.400 CA 1.353 11 residues pruned to eliminate duplicates Z: 14 29.707 2.359 0.769 0.929 1.000 0.923 CA 1.381 14 residues pruned to eliminate duplicates Z: 6 2.430 1.740 0.567 0.299 0.600 0.600 CB 0.832 Z: 9 19.866 1.957 1.072 0.847 1.000 0.625 CA 1.286 9 residues pruned to eliminate duplicates Z: 41 31.739 2.069 0.887 0.460 0.925 0.550 CB 1.448 41 residues pruned to eliminate duplicates Z: 13 15.082 1.872 0.987 0.843 0.833 0.583 CB 1.046 13 residues pruned to eliminate duplicates Z: 15 30.013 2.191 1.315 0.517 0.929 0.643 CA 1.674 15 residues pruned to eliminate duplicates Z: 17 10.143 1.686 0.614 0.420 0.875 0.500 CB 1.157 Z: 17 23.719 2.089 0.991 0.503 1.000 0.625 CB 1.421 17 residues pruned to eliminate duplicates Z: 16 5.323 1.564 0.186 0.249 0.800 0.467 CB 1.238 Z: 13 10.040 1.776 0.234 0.630 0.917 0.500 CB 1.277 4 residues pruned to eliminate duplicates Z: 14 16.154 1.819 0.846 0.892 0.846 0.615 CB 1.133 14 residues pruned to eliminate duplicates Z: 9 18.442 2.318 1.178 0.393 0.875 0.625 CB 1.652 9 residues pruned to eliminate duplicates Z: 23 40.557 2.240 0.882 0.914 1.000 0.727 CA 1.451 23 residues pruned to eliminate duplicates Z: 14 28.813 1.898 1.074 0.921 1.000 0.692 CB 1.428 14 residues pruned to eliminate duplicates Z: 9 21.048 2.036 0.700 0.857 1.000 0.750 CB 1.585 9 residues pruned to eliminate duplicates Z: 15 4.971 1.535 0.103 0.302 0.857 0.429 CB 1.142 Z: 9 12.960 1.851 0.814 0.497 1.000 0.375 CA 1.368 9 residues pruned to eliminate duplicates Z: 83 57.603 2.216 0.729 0.580 0.951 0.573 CB 1.616 83 residues pruned to eliminate duplicates Z: 6 7.753 1.784 1.032 0.477 0.800 0.400 CA 1.224 6 residues pruned to eliminate duplicates Z: 71 40.242 2.119 0.765 0.471 0.914 0.557 CB 1.448 71 residues pruned to eliminate duplicates Z: 72 43.746 2.052 0.983 0.506 0.817 0.493 CB 1.553 47 residues pruned to eliminate duplicates Z: 6 8.252 2.112 -0.248 0.775 1.000 0.600 C 1.824 6 residues pruned to eliminate duplicates Z: 11 18.116 1.772 0.703 0.907 1.000 0.800 CB 1.349 11 residues pruned to eliminate duplicates Z: 7 6.955 1.784 0.503 0.700 0.833 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 24 29.588 2.049 0.929 0.642 0.870 0.696 CB 1.572 24 residues pruned to eliminate duplicates Z: 19 19.564 2.119 0.574 0.421 0.944 0.556 CA 1.589 19 residues pruned to eliminate duplicates Z: 10 12.644 1.806 0.224 0.871 1.000 0.667 CA 1.392 10 residues pruned to eliminate duplicates Z: 7 5.936 1.794 0.249 0.593 1.000 0.500 CB 0.990 Z: 7 10.367 2.056 0.305 0.787 0.833 0.667 CB 1.470 7 residues pruned to eliminate duplicates Z: 21 19.626 1.993 0.564 0.486 0.950 0.650 CB 1.503 21 residues pruned to eliminate duplicates Z: 9 2.305 1.532 0.004 0.279 0.875 0.625 CB 0.778 Z: 8 6.006 1.378 0.891 0.420 0.857 0.429 CA 1.105 Z: 29 24.163 1.980 0.721 0.445 0.893 0.607 CA 1.588 29 residues pruned to eliminate duplicates Z: 6 4.791 1.462 1.195 0.432 0.800 0.400 C 0.896 Z: 45 44.659 2.140 1.057 0.498 0.932 0.727 CB 1.645 45 residues pruned to eliminate duplicates Z: 6 5.278 1.658 0.251 0.634 1.000 0.600 CB 1.003 Z: 14 15.226 1.757 0.955 0.865 0.846 0.462 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 12.211 1.778 0.464 0.893 1.000 0.444 CB 1.123 10 residues pruned to eliminate duplicates Z: 52 51.278 2.253 0.955 0.627 0.922 0.549 CB 1.569 52 residues pruned to eliminate duplicates Z: 16 21.059 2.135 0.843 0.467 0.867 0.600 CA 1.649 16 residues pruned to eliminate duplicates Z: 12 5.274 1.642 0.127 0.486 0.818 0.545 CB 1.065 6 residues pruned to eliminate duplicates Z: 6 4.201 1.652 0.034 0.464 1.000 0.600 CB 1.142 Z: 52 43.784 2.131 1.007 0.472 0.922 0.706 CB 1.600 52 residues pruned to eliminate duplicates Z: 7 3.185 1.716 -0.048 0.544 0.833 0.333 CB 0.915 Z: 7 7.722 1.799 0.941 0.340 0.833 0.833 CB 1.289 7 residues pruned to eliminate duplicates Z: 16 22.894 2.072 0.882 0.512 0.933 0.667 CA 1.604 16 residues pruned to eliminate duplicates Z: 16 18.851 2.042 0.618 0.580 0.933 0.800 CA 1.462 16 residues pruned to eliminate duplicates Z: 6 2.748 1.417 0.336 0.350 0.800 0.800 CB 0.954 Z: 28 17.817 1.903 0.749 0.535 0.963 0.593 CB 1.034 28 residues pruned to eliminate duplicates Z: 9 7.425 1.970 0.411 0.261 1.000 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 15.550 1.978 0.896 0.831 0.800 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 28 32.941 2.164 1.227 0.485 0.926 0.556 CB 1.442 28 residues pruned to eliminate duplicates Z: 11 8.503 1.729 0.073 0.771 1.000 0.700 CB 1.140 Z: 79 56.575 2.206 0.864 0.551 0.910 0.564 CB 1.629 84 residues pruned to eliminate duplicates Z: 7 3.036 1.765 0.614 0.183 0.500 0.167 O 1.275 Z: 127 76.811 2.194 1.036 0.547 0.960 0.532 CB 1.523 152 residues pruned to eliminate duplicates Z: 21 43.280 2.186 1.096 0.955 1.000 0.850 CB 1.452 21 residues pruned to eliminate duplicates Z: 11 12.071 1.731 0.819 0.527 0.900 0.600 CB 1.312 23 residues pruned to eliminate duplicates Z: 18 25.391 2.245 0.416 0.919 0.941 0.882 CA 1.450 18 residues pruned to eliminate duplicates Z: 6 4.493 1.703 -0.201 0.845 1.000 1.000 CA 1.098 6 residues pruned to eliminate duplicates Z: 63 42.650 2.080 0.966 0.452 0.887 0.597 CB 1.569 40 residues pruned to eliminate duplicates 243 residues left after pruning, divided into chains as follows: A: 125 B: 37 C: 8 D: 64 E: 9 CC for partial structure against native data = 39.92 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.701, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.830, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.861, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.870, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.871, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.871, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.871, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1819 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 356 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 25.549 2.229 1.157 0.573 0.917 0.583 CB 1.560 B: 68 51.764 2.249 0.890 0.488 0.896 0.597 CB 1.682 C: 17 21.336 2.102 0.606 0.506 0.938 0.625 CB 1.676 D: 75 60.096 2.282 0.930 0.581 0.932 0.554 CB 1.574 24 residues pruned to eliminate duplicates E: 23 50.187 2.333 1.024 0.930 0.955 0.682 CA 1.660 17 residues pruned to eliminate duplicates F: 22 50.138 2.365 0.950 0.945 0.952 0.714 CA 1.724 22 residues pruned to eliminate duplicates G: 82 66.642 2.329 0.855 0.599 0.963 0.580 CB 1.620 80 residues pruned to eliminate duplicates H: 22 46.494 2.377 0.854 0.917 0.952 0.810 CA 1.705 22 residues pruned to eliminate duplicates I: 23 40.258 2.276 0.621 0.936 0.955 0.773 CA 1.697 25 residues pruned to eliminate duplicates J: 22 55.768 2.396 1.124 0.915 0.952 0.762 CA 1.775 22 residues pruned to eliminate duplicates K: 21 49.465 2.440 0.893 0.928 0.950 0.650 CA 1.766 21 residues pruned to eliminate duplicates L: 23 50.331 2.311 0.956 0.950 0.955 0.864 CA 1.715 23 residues pruned to eliminate duplicates M: 22 37.528 2.357 0.599 0.933 1.000 0.905 CA 1.515 N: 28 30.680 2.107 1.363 0.461 0.815 0.704 CB 1.514 28 residues pruned to eliminate duplicates O: 12 17.037 2.136 0.552 0.856 1.000 0.636 CB 1.143 12 residues pruned to eliminate duplicates P: 7 13.799 2.298 0.452 0.789 0.833 0.667 CA 1.571 7 residues pruned to eliminate duplicates Q: 10 24.493 2.206 0.618 0.885 1.000 0.778 CA 1.651 R: 22 25.748 2.156 0.914 0.382 0.905 0.619 CB 1.706 22 residues pruned to eliminate duplicates S: 22 43.500 2.314 0.733 0.946 0.952 0.571 CB 1.718 22 residues pruned to eliminate duplicates T: 22 31.045 2.310 0.539 0.920 0.952 0.714 CA 1.409 22 residues pruned to eliminate duplicates U: 23 35.249 2.238 0.615 0.912 0.955 0.818 CA 1.544 23 residues pruned to eliminate duplicates V: 22 42.597 2.310 0.896 0.904 0.952 0.571 CA 1.587 23 residues pruned to eliminate duplicates W: 9 24.187 2.276 0.643 0.889 1.000 0.875 CA 1.646 9 residues pruned to eliminate duplicates X: 47 47.230 2.267 0.931 0.501 0.957 0.630 CB 1.661 48 residues pruned to eliminate duplicates Y: 24 28.382 2.232 0.956 0.480 0.870 0.609 CB 1.591 4 residues pruned to eliminate duplicates Z: 23 38.935 2.267 0.679 0.924 1.000 0.955 CA 1.532 23 residues pruned to eliminate duplicates Z: 16 38.962 2.474 0.648 0.944 1.000 0.667 CA 1.709 16 residues pruned to eliminate duplicates Z: 23 42.048 2.295 0.848 0.951 0.955 0.636 CA 1.527 23 residues pruned to eliminate duplicates Z: 23 33.467 2.219 0.692 0.879 0.864 0.455 CA 1.595 23 residues pruned to eliminate duplicates Z: 99 67.479 2.271 0.863 0.520 0.949 0.582 CB 1.664 63 residues pruned to eliminate duplicates Z: 51 46.243 2.209 1.004 0.509 0.900 0.680 CB 1.628 45 residues pruned to eliminate duplicates Z: 10 24.864 2.044 0.781 0.877 1.000 0.889 CB 1.654 10 residues pruned to eliminate duplicates Z: 54 46.234 2.200 0.892 0.521 0.906 0.736 CB 1.651 54 residues pruned to eliminate duplicates Z: 22 55.566 2.326 1.208 0.936 0.952 0.429 CB 1.726 22 residues pruned to eliminate duplicates Z: 22 49.149 2.320 1.088 0.928 0.952 0.476 CB 1.628 22 residues pruned to eliminate duplicates Z: 118 76.405 2.295 0.819 0.560 0.957 0.658 CB 1.668 118 residues pruned to eliminate duplicates Z: 22 49.981 2.331 0.997 0.930 0.952 0.762 CA 1.721 22 residues pruned to eliminate duplicates Z: 52 44.945 2.226 0.850 0.510 0.922 0.529 CB 1.642 52 residues pruned to eliminate duplicates Z: 50 49.453 2.257 0.975 0.474 0.959 0.633 CA 1.696 50 residues pruned to eliminate duplicates Z: 45 42.884 2.252 0.920 0.460 0.909 0.523 CB 1.713 45 residues pruned to eliminate duplicates Z: 27 28.710 2.158 0.879 0.442 0.923 0.615 CB 1.596 27 residues pruned to eliminate duplicates Z: 24 20.795 2.160 0.704 0.354 0.913 0.565 CB 1.511 24 residues pruned to eliminate duplicates Z: 127 77.441 2.292 0.826 0.568 0.937 0.651 CB 1.649 127 residues pruned to eliminate duplicates Z: 22 50.637 2.390 1.052 0.892 0.952 0.619 CB 1.699 22 residues pruned to eliminate duplicates Z: 27 29.620 2.105 0.892 0.452 0.923 0.538 CB 1.661 27 residues pruned to eliminate duplicates Z: 9 14.836 2.077 0.241 0.834 1.000 0.625 CB 1.527 9 residues pruned to eliminate duplicates Z: 23 30.601 2.161 1.027 0.497 0.864 0.591 CB 1.729 23 residues pruned to eliminate duplicates Z: 21 38.138 2.337 0.710 0.939 0.950 0.750 CA 1.562 21 residues pruned to eliminate duplicates Z: 15 24.975 2.166 0.991 0.488 0.929 0.643 CA 1.688 14 residues pruned to eliminate duplicates Z: 84 53.662 2.180 0.775 0.580 0.916 0.554 CB 1.539 84 residues pruned to eliminate duplicates Z: 22 42.010 2.392 0.774 0.933 0.952 0.810 CA 1.582 22 residues pruned to eliminate duplicates Z: 13 33.985 2.147 1.215 0.861 0.917 0.583 CB 1.653 13 residues pruned to eliminate duplicates Z: 47 45.936 2.296 0.861 0.484 0.935 0.674 CA 1.724 47 residues pruned to eliminate duplicates Z: 21 48.494 2.458 0.843 0.928 0.950 0.650 CA 1.764 21 residues pruned to eliminate duplicates Z: 7 4.777 1.419 0.907 0.528 0.833 0.333 CA 0.841 7 residues pruned to eliminate duplicates Z: 30 27.160 2.162 0.836 0.475 0.897 0.655 CB 1.453 30 residues pruned to eliminate duplicates Z: 16 19.814 2.239 0.538 0.508 0.867 0.600 CA 1.700 16 residues pruned to eliminate duplicates Z: 13 25.261 1.967 0.826 0.812 1.000 0.583 CA 1.547 13 residues pruned to eliminate duplicates Z: 16 24.132 2.195 0.775 0.502 0.933 0.733 CB 1.711 16 residues pruned to eliminate duplicates Z: 9 22.779 2.280 0.574 0.903 1.000 0.750 CA 1.599 9 residues pruned to eliminate duplicates Z: 17 34.594 2.338 0.765 0.922 0.938 0.812 CA 1.572 17 residues pruned to eliminate duplicates Z: 12 12.053 1.860 0.276 0.873 1.000 0.636 CA 1.115 12 residues pruned to eliminate duplicates Z: 22 28.327 2.272 0.383 0.913 1.000 0.952 CA 1.393 22 residues pruned to eliminate duplicates Z: 23 45.429 2.257 0.965 0.903 0.955 0.545 CA 1.631 23 residues pruned to eliminate duplicates Z: 24 30.971 2.166 1.086 0.525 0.870 0.739 CA 1.603 24 residues pruned to eliminate duplicates Z: 49 40.267 2.182 0.873 0.490 0.938 0.562 CB 1.533 49 residues pruned to eliminate duplicates Z: 23 39.896 2.263 0.746 0.860 0.955 0.818 CA 1.658 23 residues pruned to eliminate duplicates Z: 9 24.502 2.235 0.690 0.893 1.000 0.750 CA 1.647 9 residues pruned to eliminate duplicates Z: 82 70.480 2.293 0.980 0.624 0.938 0.556 CB 1.636 77 residues pruned to eliminate duplicates Z: 47 39.857 2.226 0.718 0.501 0.935 0.587 CA 1.643 47 residues pruned to eliminate duplicates Z: 92 73.054 2.273 0.984 0.609 0.945 0.571 CB 1.621 92 residues pruned to eliminate duplicates Z: 21 41.818 2.382 0.695 0.935 1.000 0.850 CA 1.614 21 residues pruned to eliminate duplicates Z: 84 65.739 2.305 0.805 0.588 0.952 0.530 CA 1.675 84 residues pruned to eliminate duplicates Z: 86 55.579 2.228 0.807 0.506 0.929 0.612 CB 1.602 86 residues pruned to eliminate duplicates Z: 13 19.405 1.982 0.832 0.847 0.833 0.583 CB 1.375 13 residues pruned to eliminate duplicates Z: 11 18.075 2.102 0.448 0.914 0.900 0.800 CB 1.475 11 residues pruned to eliminate duplicates Z: 77 54.059 2.200 0.921 0.475 0.908 0.579 CB 1.657 77 residues pruned to eliminate duplicates Z: 12 15.172 1.787 0.512 0.820 1.000 0.818 CA 1.282 12 residues pruned to eliminate duplicates Z: 34 25.089 2.107 0.888 0.383 0.879 0.636 CB 1.415 34 residues pruned to eliminate duplicates Z: 9 7.568 1.850 0.552 0.272 0.875 0.500 CA 1.380 9 residues pruned to eliminate duplicates Z: 23 20.324 1.923 0.786 0.444 0.818 0.591 N 1.634 23 residues pruned to eliminate duplicates Z: 80 50.403 2.177 0.867 0.484 0.924 0.582 CB 1.535 80 residues pruned to eliminate duplicates Z: 19 37.782 2.265 0.957 0.916 0.944 0.722 CA 1.502 19 residues pruned to eliminate duplicates Z: 76 65.439 2.286 0.967 0.548 0.960 0.667 CB 1.671 76 residues pruned to eliminate duplicates Z: 21 46.900 2.463 0.701 0.951 1.000 0.900 CA 1.725 22 residues pruned to eliminate duplicates Z: 13 21.700 1.964 0.797 0.835 0.917 0.500 CA 1.451 13 residues pruned to eliminate duplicates Z: 31 36.132 2.220 0.945 0.615 0.900 0.733 CB 1.523 31 residues pruned to eliminate duplicates Z: 24 44.579 2.174 1.142 0.887 0.913 0.435 CB 1.577 24 residues pruned to eliminate duplicates Z: 51 50.870 2.276 0.833 0.593 0.920 0.520 CB 1.715 51 residues pruned to eliminate duplicates Z: 26 25.668 2.211 0.552 0.605 0.960 0.800 CB 1.410 26 residues pruned to eliminate duplicates Z: 6 9.813 1.606 0.699 0.885 1.000 0.800 CA 1.162 6 residues pruned to eliminate duplicates Z: 27 24.650 2.268 0.547 0.509 0.885 0.654 CB 1.544 27 residues pruned to eliminate duplicates Z: 10 20.130 1.959 0.948 0.804 0.889 0.556 CB 1.517 10 residues pruned to eliminate duplicates Z: 92 68.067 2.305 0.866 0.613 0.945 0.527 CB 1.577 92 residues pruned to eliminate duplicates Z: 10 16.283 2.076 0.558 0.846 1.000 0.778 CA 1.247 10 residues pruned to eliminate duplicates Z: 16 20.186 2.110 0.792 0.445 0.867 0.467 CA 1.684 16 residues pruned to eliminate duplicates Z: 67 53.781 2.273 0.831 0.512 0.924 0.606 CB 1.700 66 residues pruned to eliminate duplicates Z: 104 65.159 2.233 0.873 0.494 0.961 0.534 CB 1.606 104 residues pruned to eliminate duplicates Z: 31 43.023 2.262 1.020 0.653 0.900 0.733 CB 1.657 31 residues pruned to eliminate duplicates Z: 63 55.100 2.250 0.878 0.626 0.952 0.500 CB 1.545 63 residues pruned to eliminate duplicates Z: 22 38.173 2.251 0.928 0.934 0.952 0.333 CB 1.405 22 residues pruned to eliminate duplicates Z: 11 19.699 1.885 0.699 0.895 1.000 0.900 CA 1.394 11 residues pruned to eliminate duplicates Z: 60 41.670 2.206 0.701 0.470 0.932 0.610 CB 1.600 60 residues pruned to eliminate duplicates Z: 8 4.932 1.925 -0.248 0.844 1.000 1.000 CB 0.958 Z: 12 22.574 1.975 0.778 0.873 1.000 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 64 54.832 2.189 0.940 0.546 0.984 0.651 CB 1.580 64 residues pruned to eliminate duplicates Z: 25 38.766 2.328 0.870 0.585 1.000 0.792 CA 1.675 25 residues pruned to eliminate duplicates Z: 42 28.270 2.130 0.702 0.470 0.878 0.488 CB 1.430 42 residues pruned to eliminate duplicates Z: 69 55.424 2.246 1.026 0.508 0.897 0.676 CB 1.633 69 residues pruned to eliminate duplicates Z: 11 27.576 2.215 1.172 0.906 0.900 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 82 62.700 2.253 0.993 0.559 0.926 0.556 CB 1.582 82 residues pruned to eliminate duplicates Z: 78 60.336 2.242 0.922 0.529 0.922 0.571 CB 1.682 78 residues pruned to eliminate duplicates Z: 69 53.411 2.230 0.954 0.483 0.941 0.691 CB 1.607 70 residues pruned to eliminate duplicates Z: 10 24.197 2.155 0.688 0.898 1.000 0.778 CB 1.585 10 residues pruned to eliminate duplicates Z: 123 70.639 2.259 0.782 0.547 0.951 0.557 CB 1.596 123 residues pruned to eliminate duplicates Z: 83 51.676 2.193 0.743 0.601 0.902 0.549 CB 1.502 83 residues pruned to eliminate duplicates Z: 31 39.009 2.287 0.894 0.646 0.967 0.633 CB 1.485 31 residues pruned to eliminate duplicates Z: 99 59.891 2.261 0.775 0.484 0.918 0.602 CB 1.667 99 residues pruned to eliminate duplicates Z: 23 23.593 2.140 0.485 0.895 1.000 0.864 CA 1.135 23 residues pruned to eliminate duplicates Z: 14 18.366 2.047 0.969 0.438 1.000 0.385 CB 1.348 14 residues pruned to eliminate duplicates Z: 12 20.621 2.095 0.896 0.866 0.909 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 60 45.515 2.221 0.786 0.498 0.966 0.610 CB 1.550 60 residues pruned to eliminate duplicates Z: 23 29.658 2.217 0.504 0.917 1.000 0.864 CA 1.338 23 residues pruned to eliminate duplicates Z: 21 36.598 2.341 0.603 0.946 0.950 0.750 CA 1.588 21 residues pruned to eliminate duplicates Z: 23 22.117 2.199 0.819 0.438 0.909 0.545 CB 1.382 23 residues pruned to eliminate duplicates Z: 7 4.080 1.704 0.901 0.399 0.667 0.500 CB 0.857 Z: 67 41.885 2.191 0.755 0.466 0.909 0.621 CB 1.526 67 residues pruned to eliminate duplicates Z: 23 18.090 2.129 0.558 0.362 0.909 0.545 CB 1.485 23 residues pruned to eliminate duplicates Z: 24 37.637 2.171 0.789 0.913 1.000 0.739 CA 1.430 24 residues pruned to eliminate duplicates Z: 22 50.135 2.344 1.138 0.930 0.952 0.238 CB 1.603 22 residues pruned to eliminate duplicates Z: 10 22.081 2.064 0.911 0.912 1.000 0.889 CA 1.322 10 residues pruned to eliminate duplicates Z: 21 34.835 2.372 0.408 0.935 1.000 0.950 CA 1.625 21 residues pruned to eliminate duplicates Z: 10 7.089 1.734 0.021 0.550 0.889 0.556 O 1.430 Z: 86 62.049 2.256 0.876 0.578 0.918 0.588 CB 1.608 86 residues pruned to eliminate duplicates Z: 12 17.361 1.873 0.573 0.800 1.000 0.727 CB 1.367 12 residues pruned to eliminate duplicates Z: 9 21.133 2.320 0.408 0.902 1.000 0.875 CA 1.631 9 residues pruned to eliminate duplicates Z: 38 50.576 2.259 0.885 0.731 0.919 0.459 CB 1.727 38 residues pruned to eliminate duplicates Z: 13 23.539 2.085 1.126 0.577 0.917 0.583 CA 1.553 13 residues pruned to eliminate duplicates Z: 11 16.756 2.109 0.450 0.905 1.000 0.900 CB 1.234 11 residues pruned to eliminate duplicates Z: 16 21.421 2.171 0.679 0.509 0.933 0.600 CA 1.611 16 residues pruned to eliminate duplicates Z: 13 19.865 1.960 0.953 0.802 1.000 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 14 13.039 1.918 0.431 0.791 0.923 0.615 CB 1.106 14 residues pruned to eliminate duplicates Z: 10 26.775 2.137 0.836 0.901 1.000 0.556 CA 1.623 10 residues pruned to eliminate duplicates Z: 32 32.181 2.233 0.860 0.546 0.935 0.710 CB 1.422 32 residues pruned to eliminate duplicates Z: 50 39.144 2.234 0.787 0.507 0.898 0.694 CB 1.549 50 residues pruned to eliminate duplicates Z: 70 53.513 2.229 0.823 0.620 0.913 0.536 CB 1.550 70 residues pruned to eliminate duplicates Z: 70 50.468 2.210 0.908 0.525 0.928 0.609 CB 1.516 70 residues pruned to eliminate duplicates Z: 106 71.870 2.272 0.992 0.575 0.905 0.590 CB 1.594 106 residues pruned to eliminate duplicates Z: 127 74.229 2.283 0.803 0.552 0.944 0.675 CB 1.617 127 residues pruned to eliminate duplicates Z: 13 24.669 2.000 0.900 0.861 0.917 0.583 CB 1.502 13 residues pruned to eliminate duplicates Z: 11 18.425 2.173 0.687 0.902 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 52 51.494 2.237 1.013 0.532 0.922 0.667 CB 1.683 52 residues pruned to eliminate duplicates Z: 102 66.393 2.265 0.865 0.533 0.941 0.723 CB 1.610 102 residues pruned to eliminate duplicates Z: 47 42.646 2.205 0.856 0.470 0.978 0.630 CB 1.618 47 residues pruned to eliminate duplicates Z: 10 8.364 2.079 0.671 0.339 0.667 0.556 N 1.435 Z: 7 6.144 1.772 0.505 0.551 0.833 0.833 CB 1.074 Z: 14 14.312 1.739 0.279 0.857 1.000 0.846 CB 1.315 14 residues pruned to eliminate duplicates Z: 37 53.528 2.314 0.933 0.730 0.917 0.389 CA 1.768 37 residues pruned to eliminate duplicates Z: 36 51.981 2.335 0.927 0.691 0.943 0.400 CB 1.739 36 residues pruned to eliminate duplicates Z: 19 15.836 2.060 0.902 0.352 0.667 0.444 CA 1.678 19 residues pruned to eliminate duplicates Z: 19 37.900 2.295 0.724 0.911 1.000 0.944 CA 1.600 19 residues pruned to eliminate duplicates Z: 14 15.505 1.741 1.147 0.779 0.846 0.615 CB 1.063 14 residues pruned to eliminate duplicates Z: 13 17.039 1.987 0.717 0.831 0.833 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 50 46.466 2.268 0.841 0.560 0.959 0.612 CA 1.565 50 residues pruned to eliminate duplicates Z: 15 21.324 2.232 0.943 0.380 0.857 0.500 CA 1.741 15 residues pruned to eliminate duplicates Z: 31 43.054 2.231 0.936 0.701 0.967 0.400 CA 1.567 31 residues pruned to eliminate duplicates Z: 29 26.085 2.163 0.776 0.479 0.821 0.500 CB 1.595 29 residues pruned to eliminate duplicates Z: 70 59.244 2.260 0.895 0.549 0.928 0.667 CA 1.711 70 residues pruned to eliminate duplicates Z: 11 8.232 1.824 0.182 0.460 0.900 0.700 CB 1.397 Z: 17 37.786 2.416 1.149 0.899 0.812 0.312 CA 1.601 17 residues pruned to eliminate duplicates Z: 45 38.291 2.187 0.939 0.479 0.932 0.614 CB 1.493 45 residues pruned to eliminate duplicates Z: 32 34.027 2.257 0.664 0.529 0.935 0.677 CB 1.691 32 residues pruned to eliminate duplicates Z: 126 87.681 2.274 0.971 0.578 0.968 0.616 CB 1.676 126 residues pruned to eliminate duplicates Z: 14 31.413 2.374 0.953 0.512 1.000 0.846 CA 1.856 14 residues pruned to eliminate duplicates Z: 118 76.017 2.259 0.869 0.581 0.932 0.607 CA 1.653 118 residues pruned to eliminate duplicates Z: 10 5.707 1.931 -0.306 0.566 0.889 0.444 CB 1.498 8 residues pruned to eliminate duplicates Z: 102 72.884 2.261 0.942 0.581 0.950 0.564 CB 1.607 102 residues pruned to eliminate duplicates Z: 47 45.748 2.232 0.972 0.462 0.935 0.652 CB 1.704 47 residues pruned to eliminate duplicates Z: 42 37.305 2.149 0.754 0.505 0.951 0.610 CB 1.616 42 residues pruned to eliminate duplicates Z: 15 19.018 1.958 0.929 0.668 1.000 0.643 CB 1.152 Z: 9 12.939 2.147 -0.143 0.816 1.000 0.750 C 1.889 12 residues pruned to eliminate duplicates 6 1.872 1.287 0.480 0.291 0.800 0.400 CA 0.694 ? Z: 17 24.946 2.126 0.989 0.557 0.875 0.625 CB 1.595 17 residues pruned to eliminate duplicates Z: 7 3.433 1.738 0.248 0.360 0.667 0.333 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 5.966 1.550 0.097 0.866 1.000 0.800 N 1.149 6 residues pruned to eliminate duplicates Z: 79 51.581 2.217 0.738 0.574 0.885 0.564 CB 1.595 79 residues pruned to eliminate duplicates Z: 91 61.043 2.207 0.890 0.529 0.922 0.667 CA 1.626 91 residues pruned to eliminate duplicates Z: 7 4.563 1.899 0.045 0.592 0.833 0.667 CB 1.032 Z: 128 78.525 2.241 0.916 0.585 0.929 0.551 CB 1.609 130 residues pruned to eliminate duplicates Z: 12 19.761 1.965 0.639 0.877 1.000 0.545 CB 1.344 12 residues pruned to eliminate duplicates Z: 29 23.621 2.211 0.771 0.487 0.821 0.536 CB 1.406 29 residues pruned to eliminate duplicates Z: 69 52.863 2.212 0.743 0.642 0.912 0.471 CB 1.597 69 residues pruned to eliminate duplicates Z: 16 10.406 1.723 0.503 0.337 0.933 0.333 CA 1.328 16 residues pruned to eliminate duplicates Z: 13 18.822 2.041 0.450 0.873 1.000 0.833 CB 1.337 13 residues pruned to eliminate duplicates Z: 76 60.160 2.246 0.879 0.624 0.920 0.507 CB 1.591 76 residues pruned to eliminate duplicates Z: 13 18.827 1.989 0.866 0.875 0.917 0.750 CB 1.162 13 residues pruned to eliminate duplicates Z: 35 41.623 2.269 1.021 0.482 0.912 0.529 CA 1.739 35 residues pruned to eliminate duplicates Z: 9 17.953 2.101 0.546 0.812 1.000 0.750 CA 1.490 9 residues pruned to eliminate duplicates Z: 14 32.047 2.256 1.205 0.536 1.000 0.769 CA 1.724 14 residues pruned to eliminate duplicates Z: 11 6.611 1.683 0.187 0.423 0.800 0.400 O 1.417 Z: 26 32.813 2.096 1.005 0.586 0.960 0.760 CB 1.498 26 residues pruned to eliminate duplicates Z: 38 38.369 2.153 0.937 0.543 0.973 0.676 CB 1.491 38 residues pruned to eliminate duplicates Z: 33 37.509 2.237 0.991 0.604 0.906 0.594 CB 1.488 33 residues pruned to eliminate duplicates Z: 10 11.492 2.042 0.193 0.535 0.889 0.556 N 1.709 Z: 6 7.473 1.357 0.555 0.828 1.000 1.000 O 1.192 6 residues pruned to eliminate duplicates Z: 9 25.184 2.228 0.752 0.869 1.000 0.625 CA 1.666 9 residues pruned to eliminate duplicates Z: 50 45.291 2.262 0.919 0.475 0.939 0.633 CB 1.628 50 residues pruned to eliminate duplicates Z: 8 7.161 1.890 -0.056 0.498 1.000 0.286 N 1.520 8 residues pruned to eliminate duplicates Z: 8 8.786 1.964 -0.040 0.687 0.857 0.429 N 1.731 8 residues pruned to eliminate duplicates Z: 13 19.442 1.936 0.776 0.789 0.917 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 6 2.888 1.579 0.517 0.450 0.800 0.600 CB 0.709 Z: 12 12.572 1.848 0.284 0.602 0.909 0.455 O 1.595 10 residues pruned to eliminate duplicates 6 1.591 1.101 0.381 0.747 1.000 0.400 CB 0.375 ? Z: 12 18.693 1.939 0.812 0.892 0.909 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 47 48.769 2.231 0.891 0.540 0.935 0.652 CB 1.753 47 residues pruned to eliminate duplicates Z: 10 7.797 1.821 0.733 0.422 1.000 0.778 CB 0.893 Z: 16 10.654 1.788 0.632 0.542 0.867 0.467 N 1.044 7 residues pruned to eliminate duplicates Z: 6 6.314 1.455 1.025 0.676 0.800 0.800 CB 1.018 Z: 83 59.675 2.269 0.771 0.589 0.939 0.598 CB 1.603 83 residues pruned to eliminate duplicates Z: 9 9.392 1.902 -0.171 0.810 1.000 1.000 CB 1.607 10 residues pruned to eliminate duplicates Z: 9 4.138 1.766 -0.079 0.542 0.875 0.625 CB 0.986 Z: 7 3.706 1.840 0.675 0.387 0.667 0.500 CB 0.831 Z: 6 8.089 1.821 0.242 0.717 1.000 0.600 CB 1.314 Z: 22 33.050 2.165 1.129 0.595 0.952 0.619 CA 1.500 22 residues pruned to eliminate duplicates Z: 17 30.426 2.280 0.725 0.887 0.938 0.812 CA 1.487 17 residues pruned to eliminate duplicates Z: 119 75.161 2.245 0.837 0.591 0.932 0.576 CA 1.649 119 residues pruned to eliminate duplicates Z: 13 21.061 1.965 0.822 0.781 0.917 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 10 6.273 2.120 0.042 0.777 0.778 0.556 CB 0.953 10 residues pruned to eliminate duplicates Z: 8 7.117 1.893 -0.005 0.778 1.000 1.000 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 8.819 2.059 0.383 0.555 0.833 0.667 CB 1.438 Z: 10 10.200 1.696 0.884 0.484 0.778 0.667 N 1.390 Z: 7 2.932 1.367 0.521 0.400 1.000 0.500 CB 0.639 Z: 33 30.875 2.218 0.708 0.561 0.906 0.688 CB 1.498 33 residues pruned to eliminate duplicates Z: 6 3.459 1.262 1.202 0.426 0.800 0.800 N 0.751 Z: 20 27.136 2.336 0.900 0.430 0.947 0.526 CB 1.592 20 residues pruned to eliminate duplicates Z: 7 4.583 1.637 0.278 0.500 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 23 27.359 2.074 0.415 0.885 0.955 0.636 CA 1.502 23 residues pruned to eliminate duplicates Z: 13 5.564 1.636 0.016 0.482 0.917 0.667 CB 1.074 14 residues pruned to eliminate duplicates Z: 8 5.708 1.776 0.061 0.720 1.000 1.000 CB 0.939 Z: 75 53.839 2.239 0.895 0.522 0.892 0.581 CB 1.619 75 residues pruned to eliminate duplicates Z: 31 40.067 2.244 1.070 0.486 0.933 0.667 CB 1.711 31 residues pruned to eliminate duplicates Z: 58 52.463 2.274 0.873 0.562 0.930 0.579 CB 1.653 58 residues pruned to eliminate duplicates Z: 47 50.483 2.208 0.891 0.650 0.957 0.522 CB 1.621 47 residues pruned to eliminate duplicates Z: 50 48.921 2.286 1.070 0.502 0.898 0.673 CB 1.641 50 residues pruned to eliminate duplicates Z: 53 49.507 2.275 0.820 0.598 0.942 0.404 CA 1.603 53 residues pruned to eliminate duplicates Z: 29 36.255 2.208 1.008 0.480 0.929 0.643 CA 1.698 29 residues pruned to eliminate duplicates Z: 13 14.411 1.822 0.510 0.756 1.000 0.417 CB 1.204 13 residues pruned to eliminate duplicates Z: 12 21.160 2.059 0.764 0.911 1.000 0.727 CB 1.244 12 residues pruned to eliminate duplicates Z: 17 13.817 1.814 0.661 0.399 1.000 0.438 CB 1.275 17 residues pruned to eliminate duplicates Z: 6 3.183 1.661 0.299 0.231 0.800 0.200 CA 1.128 Z: 103 54.673 2.188 0.750 0.458 0.922 0.608 CB 1.601 103 residues pruned to eliminate duplicates Z: 18 18.734 2.107 0.512 0.404 0.882 0.588 CA 1.789 18 residues pruned to eliminate duplicates Z: 23 23.799 2.055 0.725 0.467 0.864 0.682 CA 1.713 23 residues pruned to eliminate duplicates Z: 38 26.331 2.168 0.491 0.478 0.892 0.730 CA 1.535 38 residues pruned to eliminate duplicates Z: 37 26.693 2.143 0.723 0.418 0.861 0.417 CB 1.525 37 residues pruned to eliminate duplicates Z: 46 45.090 2.186 0.883 0.507 0.978 0.622 CB 1.659 47 residues pruned to eliminate duplicates Z: 10 10.618 1.974 0.595 0.383 0.889 0.444 CB 1.433 20 residues pruned to eliminate duplicates Z: 9 7.698 1.968 -0.206 0.722 1.000 0.625 C 1.425 3 residues pruned to eliminate duplicates Z: 16 27.169 2.198 0.960 0.535 0.933 0.733 CA 1.686 16 residues pruned to eliminate duplicates Z: 17 14.497 2.113 0.637 0.354 0.938 0.438 CB 1.309 17 residues pruned to eliminate duplicates Z: 67 51.168 2.254 0.828 0.495 0.955 0.576 CB 1.608 67 residues pruned to eliminate duplicates Z: 11 7.132 1.845 0.067 0.505 0.900 0.800 CB 1.267 Z: 7 5.302 1.983 0.563 0.123 0.833 0.333 CA 1.345 7 residues pruned to eliminate duplicates Z: 85 62.435 2.250 0.786 0.603 0.964 0.667 CB 1.593 85 residues pruned to eliminate duplicates Z: 8 3.020 1.652 0.129 0.653 0.714 0.571 CB 0.743 7 residues pruned to eliminate duplicates Z: 10 9.818 1.815 0.057 0.747 1.000 0.778 CB 1.369 11 residues pruned to eliminate duplicates Z: 51 46.129 2.317 0.762 0.616 0.920 0.660 CA 1.556 51 residues pruned to eliminate duplicates Z: 13 18.222 1.917 0.640 0.828 1.000 0.667 CB 1.260 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 49 56.743 2.341 0.819 0.665 0.958 0.688 CA 1.722 49 residues pruned to eliminate duplicates Z: 65 49.086 2.239 0.671 0.604 0.969 0.703 CB 1.534 65 residues pruned to eliminate duplicates Z: 23 43.884 2.396 0.881 0.843 0.955 0.864 CA 1.620 23 residues pruned to eliminate duplicates Z: 76 58.694 2.279 0.768 0.567 0.960 0.627 CB 1.642 69 residues pruned to eliminate duplicates Z: 22 40.801 2.329 0.759 0.896 0.952 0.714 CA 1.634 22 residues pruned to eliminate duplicates Z: 62 55.832 2.265 0.804 0.613 0.984 0.574 CB 1.597 62 residues pruned to eliminate duplicates Z: 108 65.339 2.220 0.830 0.558 0.925 0.654 CB 1.588 108 residues pruned to eliminate duplicates Z: 83 60.869 2.288 0.753 0.578 0.963 0.585 CB 1.614 63 residues pruned to eliminate duplicates Z: 22 58.145 2.354 1.198 0.948 0.952 0.619 CA 1.777 22 residues pruned to eliminate duplicates Z: 85 65.440 2.260 0.896 0.571 0.964 0.607 CB 1.613 86 residues pruned to eliminate duplicates Z: 22 46.070 2.361 0.806 0.943 0.952 0.476 CB 1.715 22 residues pruned to eliminate duplicates Z: 83 63.920 2.286 0.915 0.596 0.915 0.634 CB 1.608 83 residues pruned to eliminate duplicates Z: 62 56.974 2.309 0.818 0.621 0.951 0.508 CB 1.630 62 residues pruned to eliminate duplicates Z: 80 67.136 2.317 0.927 0.614 0.924 0.620 CB 1.644 80 residues pruned to eliminate duplicates Z: 97 68.745 2.277 0.894 0.577 0.927 0.500 CB 1.629 83 residues pruned to eliminate duplicates Z: 25 46.162 2.157 1.084 0.808 0.958 0.708 CB 1.671 25 residues pruned to eliminate duplicates Z: 83 61.281 2.280 0.889 0.585 0.927 0.512 CB 1.563 83 residues pruned to eliminate duplicates Z: 82 61.186 2.295 0.808 0.593 0.951 0.556 CB 1.576 82 residues pruned to eliminate duplicates Z: 54 53.057 2.258 0.928 0.602 0.906 0.528 CB 1.676 54 residues pruned to eliminate duplicates Z: 81 63.740 2.302 0.832 0.595 0.963 0.613 CB 1.603 81 residues pruned to eliminate duplicates Z: 49 50.047 2.274 0.943 0.592 0.854 0.438 CB 1.752 49 residues pruned to eliminate duplicates Z: 51 53.214 2.332 0.899 0.599 0.940 0.520 CB 1.644 51 residues pruned to eliminate duplicates Z: 123 84.742 2.315 0.912 0.570 0.967 0.598 CB 1.675 123 residues pruned to eliminate duplicates Z: 48 59.848 2.365 0.947 0.644 0.957 0.447 CB 1.732 48 residues pruned to eliminate duplicates Z: 39 57.163 2.344 0.991 0.699 0.947 0.342 CB 1.749 39 residues pruned to eliminate duplicates Z: 81 63.300 2.269 0.895 0.557 0.950 0.575 CB 1.640 81 residues pruned to eliminate duplicates Z: 83 63.106 2.277 0.858 0.589 0.939 0.610 CB 1.612 83 residues pruned to eliminate duplicates Z: 62 63.005 2.285 0.899 0.639 1.000 0.508 CB 1.632 62 residues pruned to eliminate duplicates Z: 41 32.422 2.201 0.642 0.515 0.925 0.525 CB 1.511 41 residues pruned to eliminate duplicates Z: 48 42.420 2.203 0.787 0.539 0.936 0.468 CB 1.616 48 residues pruned to eliminate duplicates Z: 33 30.038 2.175 0.915 0.490 0.906 0.531 CB 1.421 33 residues pruned to eliminate duplicates Z: 61 55.895 2.281 0.847 0.625 1.000 0.467 CB 1.523 61 residues pruned to eliminate duplicates Z: 84 58.708 2.238 0.903 0.569 0.928 0.458 CB 1.525 84 residues pruned to eliminate duplicates Z: 77 48.549 2.211 0.696 0.486 0.947 0.618 CB 1.591 77 residues pruned to eliminate duplicates Z: 125 82.857 2.310 0.892 0.573 0.944 0.613 CB 1.682 95 residues pruned to eliminate duplicates Z: 10 5.639 1.680 0.282 0.491 0.889 0.556 CA 0.990 10 residues pruned to eliminate duplicates Z: 105 78.808 2.296 0.971 0.592 0.933 0.606 CB 1.677 105 residues pruned to eliminate duplicates Z: 28 23.822 2.217 0.555 0.423 0.889 0.481 CB 1.622 28 residues pruned to eliminate duplicates Z: 26 18.342 1.990 0.641 0.370 0.920 0.440 CB 1.404 26 residues pruned to eliminate duplicates Z: 128 82.461 2.291 0.889 0.575 0.945 0.606 CB 1.665 128 residues pruned to eliminate duplicates Z: 51 48.152 2.268 0.795 0.615 0.900 0.480 CB 1.667 51 residues pruned to eliminate duplicates Z: 21 15.076 2.005 0.556 0.489 0.950 0.600 CB 1.150 21 residues pruned to eliminate duplicates Z: 82 56.117 2.249 0.836 0.556 0.889 0.580 CB 1.609 82 residues pruned to eliminate duplicates Z: 125 73.256 2.256 0.863 0.529 0.944 0.516 CB 1.612 125 residues pruned to eliminate duplicates Z: 86 59.979 2.249 0.835 0.578 0.918 0.541 CB 1.594 86 residues pruned to eliminate duplicates Z: 107 75.733 2.301 0.963 0.599 0.915 0.613 CB 1.619 107 residues pruned to eliminate duplicates Z: 79 61.436 2.309 0.868 0.571 0.923 0.590 CB 1.632 79 residues pruned to eliminate duplicates Z: 61 52.419 2.262 0.808 0.624 0.933 0.483 CB 1.577 61 residues pruned to eliminate duplicates Z: 67 53.133 2.256 0.792 0.626 0.924 0.576 CB 1.555 67 residues pruned to eliminate duplicates Z: 42 29.059 2.163 0.473 0.518 0.927 0.585 CB 1.510 42 residues pruned to eliminate duplicates Z: 11 16.081 2.071 0.329 0.731 1.000 0.700 CB 1.501 Z: 12 16.193 2.091 0.638 0.818 1.000 0.545 CB 1.082 11 residues pruned to eliminate duplicates Z: 12 20.568 2.154 0.795 0.800 0.909 0.545 CB 1.357 24 residues pruned to eliminate duplicates Z: 80 69.041 2.285 0.987 0.606 0.949 0.582 CB 1.629 80 residues pruned to eliminate duplicates Z: 31 36.692 2.287 0.827 0.594 0.933 0.700 CB 1.570 31 residues pruned to eliminate duplicates Z: 85 68.230 2.295 0.987 0.579 0.952 0.619 CB 1.588 85 residues pruned to eliminate duplicates Z: 59 47.807 2.240 0.791 0.500 0.966 0.655 CB 1.621 59 residues pruned to eliminate duplicates Z: 62 42.508 2.203 0.848 0.476 0.902 0.721 CB 1.519 62 residues pruned to eliminate duplicates Z: 93 68.597 2.266 0.927 0.578 0.946 0.543 CB 1.607 93 residues pruned to eliminate duplicates Z: 32 34.589 2.246 0.796 0.613 0.903 0.677 CB 1.532 32 residues pruned to eliminate duplicates Z: 28 19.991 2.089 0.473 0.572 0.889 0.667 CB 1.312 28 residues pruned to eliminate duplicates Z: 104 70.623 2.267 0.828 0.534 0.971 0.670 CB 1.673 104 residues pruned to eliminate duplicates Z: 6 8.375 1.729 0.714 0.545 1.000 0.400 CA 1.210 6 residues pruned to eliminate duplicates Z: 82 62.741 2.292 0.871 0.586 0.914 0.568 CB 1.638 82 residues pruned to eliminate duplicates Z: 31 37.075 2.284 0.836 0.618 0.967 0.667 CB 1.493 31 residues pruned to eliminate duplicates Z: 61 42.499 2.223 0.659 0.510 0.950 0.567 CB 1.550 61 residues pruned to eliminate duplicates Z: 86 60.415 2.248 0.844 0.568 0.918 0.612 CB 1.613 86 residues pruned to eliminate duplicates Z: 30 35.453 2.256 0.944 0.634 0.897 0.793 CB 1.476 30 residues pruned to eliminate duplicates Z: 34 28.779 2.153 0.800 0.515 0.848 0.545 CB 1.502 34 residues pruned to eliminate duplicates Z: 77 57.007 2.244 0.917 0.539 0.961 0.592 CB 1.524 77 residues pruned to eliminate duplicates Z: 26 21.499 2.125 0.821 0.407 0.920 0.560 CB 1.331 26 residues pruned to eliminate duplicates Z: 77 60.572 2.291 0.849 0.560 0.947 0.684 CB 1.632 77 residues pruned to eliminate duplicates Z: 78 49.298 2.209 0.850 0.518 0.870 0.662 CB 1.552 78 residues pruned to eliminate duplicates Z: 109 55.824 2.202 0.787 0.478 0.907 0.565 CB 1.538 109 residues pruned to eliminate duplicates Z: 46 41.817 2.256 0.706 0.533 0.956 0.600 CB 1.641 46 residues pruned to eliminate duplicates Z: 42 45.826 2.256 1.033 0.610 0.878 0.610 CB 1.600 42 residues pruned to eliminate duplicates Z: 63 54.586 2.253 0.872 0.589 0.968 0.694 CB 1.560 63 residues pruned to eliminate duplicates Z: 78 62.100 2.274 0.856 0.574 0.961 0.701 CB 1.624 78 residues pruned to eliminate duplicates Z: 100 74.199 2.286 0.919 0.596 0.929 0.566 CB 1.669 100 residues pruned to eliminate duplicates Z: 56 49.478 2.269 0.757 0.602 0.964 0.709 CB 1.576 56 residues pruned to eliminate duplicates Z: 77 54.920 2.268 0.759 0.543 0.947 0.645 CB 1.598 77 residues pruned to eliminate duplicates Z: 26 35.811 2.158 1.006 0.596 0.920 0.720 CA 1.641 26 residues pruned to eliminate duplicates Z: 55 56.623 2.327 0.849 0.631 0.963 0.704 CB 1.645 55 residues pruned to eliminate duplicates Z: 124 71.950 2.255 0.843 0.521 0.935 0.602 CB 1.636 124 residues pruned to eliminate duplicates Z: 51 42.791 2.231 0.813 0.486 0.960 0.720 CB 1.580 51 residues pruned to eliminate duplicates Z: 78 56.779 2.258 0.867 0.516 0.961 0.701 CB 1.572 78 residues pruned to eliminate duplicates Z: 77 55.485 2.257 0.883 0.496 0.934 0.553 CB 1.610 77 residues pruned to eliminate duplicates Z: 92 63.707 2.293 0.843 0.530 0.912 0.604 CB 1.682 92 residues pruned to eliminate duplicates Z: 29 35.242 2.236 0.999 0.535 0.893 0.643 CB 1.612 29 residues pruned to eliminate duplicates Z: 77 58.515 2.278 0.815 0.553 0.961 0.658 CB 1.606 77 residues pruned to eliminate duplicates Z: 48 51.718 2.257 0.989 0.520 0.957 0.660 CB 1.721 48 residues pruned to eliminate duplicates Z: 7 3.744 1.447 0.629 0.225 0.833 0.500 C 1.073 7 residues pruned to eliminate duplicates Z: 26 38.822 2.222 1.104 0.502 1.000 0.640 CB 1.656 26 residues pruned to eliminate duplicates Z: 76 56.902 2.269 0.856 0.529 0.960 0.613 CB 1.580 76 residues pruned to eliminate duplicates Z: 33 29.788 2.155 0.757 0.437 0.906 0.625 CB 1.638 33 residues pruned to eliminate duplicates Z: 49 48.461 2.212 0.969 0.488 0.938 0.625 CB 1.735 49 residues pruned to eliminate duplicates Z: 76 55.799 2.278 0.862 0.538 0.907 0.693 CB 1.614 76 residues pruned to eliminate duplicates Z: 131 70.326 2.248 0.784 0.525 0.938 0.600 CB 1.599 131 residues pruned to eliminate duplicates Z: 126 77.762 2.298 0.805 0.558 0.976 0.632 CB 1.624 126 residues pruned to eliminate duplicates Z: 128 76.327 2.295 0.818 0.537 0.953 0.559 CB 1.643 128 residues pruned to eliminate duplicates Z: 29 30.605 2.213 0.821 0.455 0.893 0.607 CB 1.684 29 residues pruned to eliminate duplicates Z: 33 26.168 2.122 0.730 0.391 0.812 0.688 CB 1.742 33 residues pruned to eliminate duplicates Z: 68 52.540 2.294 0.834 0.474 0.940 0.612 CB 1.666 68 residues pruned to eliminate duplicates Z: 34 25.021 2.150 0.742 0.350 0.848 0.606 CB 1.613 34 residues pruned to eliminate duplicates Z: 125 73.391 2.257 0.793 0.539 0.944 0.653 CB 1.661 125 residues pruned to eliminate duplicates Z: 29 32.230 2.202 0.803 0.413 0.964 0.679 CB 1.743 29 residues pruned to eliminate duplicates Z: 30 30.396 2.246 0.799 0.420 0.862 0.552 CB 1.761 30 residues pruned to eliminate duplicates Z: 75 51.455 2.219 0.802 0.471 0.932 0.635 CB 1.652 74 residues pruned to eliminate duplicates Z: 7 5.603 1.877 0.304 0.511 0.667 0.500 O 1.386 7 residues pruned to eliminate duplicates Z: 22 26.289 2.171 0.774 0.429 0.905 0.667 CB 1.772 23 residues pruned to eliminate duplicates Z: 6 10.857 1.837 0.879 0.469 1.000 1.000 C 1.452 6 residues pruned to eliminate duplicates Z: 31 30.471 2.235 0.724 0.458 0.900 0.633 CB 1.675 31 residues pruned to eliminate duplicates Z: 16 30.434 2.256 0.896 0.528 1.000 0.667 CA 1.786 15 residues pruned to eliminate duplicates Z: 24 27.789 2.274 0.493 0.800 0.870 0.696 CA 1.509 24 residues pruned to eliminate duplicates Z: 94 57.256 2.248 0.779 0.514 0.914 0.634 CB 1.603 94 residues pruned to eliminate duplicates Z: 52 50.709 2.326 0.706 0.621 1.000 0.706 CA 1.596 52 residues pruned to eliminate duplicates Z: 55 42.187 2.278 0.632 0.584 0.907 0.593 CA 1.570 55 residues pruned to eliminate duplicates Z: 55 43.805 2.253 0.683 0.569 0.944 0.519 CA 1.558 55 residues pruned to eliminate duplicates Z: 17 31.206 2.392 0.827 0.763 1.000 0.375 CA 1.413 17 residues pruned to eliminate duplicates Z: 125 82.303 2.289 0.939 0.567 0.935 0.661 CB 1.668 125 residues pruned to eliminate duplicates Z: 83 61.044 2.297 0.797 0.573 0.939 0.634 CA 1.621 88 residues pruned to eliminate duplicates Z: 19 36.799 2.338 0.817 0.904 0.944 0.667 CA 1.539 19 residues pruned to eliminate duplicates Z: 49 50.078 2.333 0.710 0.626 0.958 0.542 CA 1.679 49 residues pruned to eliminate duplicates Z: 53 46.860 2.311 0.649 0.597 0.962 0.481 CB 1.616 53 residues pruned to eliminate duplicates Z: 54 47.050 2.286 0.734 0.626 0.925 0.491 CB 1.567 54 residues pruned to eliminate duplicates Z: 46 47.093 2.308 0.899 0.634 0.889 0.511 CB 1.589 46 residues pruned to eliminate duplicates Z: 88 57.578 2.225 0.854 0.574 0.908 0.575 CB 1.534 88 residues pruned to eliminate duplicates Z: 82 60.014 2.280 0.853 0.582 0.926 0.506 CB 1.576 82 residues pruned to eliminate duplicates Z: 78 57.653 2.246 0.859 0.578 0.909 0.481 CB 1.605 78 residues pruned to eliminate duplicates Z: 32 41.989 2.355 0.905 0.608 0.935 0.613 CB 1.622 32 residues pruned to eliminate duplicates Z: 27 45.354 2.348 0.982 0.760 0.923 0.423 CA 1.643 27 residues pruned to eliminate duplicates Z: 86 58.995 2.248 0.880 0.543 0.882 0.529 CB 1.645 86 residues pruned to eliminate duplicates Z: 21 52.778 2.252 1.361 0.894 0.950 0.350 CB 1.676 21 residues pruned to eliminate duplicates Z: 53 58.478 2.318 0.989 0.629 0.962 0.558 CB 1.620 53 residues pruned to eliminate duplicates Z: 18 19.657 1.853 0.958 0.717 0.824 0.647 CB 1.311 18 residues pruned to eliminate duplicates Z: 109 72.815 2.270 0.845 0.572 0.944 0.593 CB 1.652 109 residues pruned to eliminate duplicates Z: 54 47.775 2.285 0.830 0.596 0.925 0.453 CB 1.550 54 residues pruned to eliminate duplicates Z: 68 42.439 2.222 0.744 0.533 0.851 0.552 CB 1.523 68 residues pruned to eliminate duplicates Z: 128 78.156 2.275 0.943 0.541 0.913 0.512 CB 1.651 128 residues pruned to eliminate duplicates Z: 54 51.986 2.292 0.933 0.588 0.943 0.509 CB 1.570 54 residues pruned to eliminate duplicates Z: 27 28.133 2.291 0.591 0.504 0.923 0.577 CB 1.633 27 residues pruned to eliminate duplicates Z: 27 33.566 2.297 0.799 0.472 0.962 0.692 CB 1.703 27 residues pruned to eliminate duplicates Z: 52 59.146 2.330 0.935 0.613 1.000 0.510 CA 1.651 52 residues pruned to eliminate duplicates Z: 10 20.257 2.327 0.672 0.677 1.000 0.556 CA 1.474 10 residues pruned to eliminate duplicates Z: 56 48.620 2.296 0.775 0.568 0.927 0.455 CB 1.626 56 residues pruned to eliminate duplicates Z: 47 51.219 2.324 0.895 0.622 0.935 0.587 CB 1.634 47 residues pruned to eliminate duplicates Z: 38 34.487 2.287 0.706 0.525 0.919 0.514 CB 1.543 38 residues pruned to eliminate duplicates Z: 13 13.395 2.161 0.570 0.355 0.917 0.417 CB 1.455 13 residues pruned to eliminate duplicates Z: 55 43.055 2.280 0.777 0.504 0.907 0.648 CB 1.587 55 residues pruned to eliminate duplicates Z: 81 56.249 2.278 0.747 0.565 0.913 0.475 CB 1.626 81 residues pruned to eliminate duplicates Z: 26 31.045 2.330 0.600 0.509 0.960 0.600 CB 1.719 26 residues pruned to eliminate duplicates Z: 58 49.614 2.270 0.811 0.526 0.947 0.632 CB 1.645 58 residues pruned to eliminate duplicates Z: 74 55.231 2.213 0.907 0.513 0.918 0.644 CB 1.648 74 residues pruned to eliminate duplicates Z: 64 40.290 2.175 0.621 0.526 0.889 0.603 CB 1.578 64 residues pruned to eliminate duplicates Z: 64 43.885 2.181 0.800 0.467 0.905 0.571 CB 1.609 64 residues pruned to eliminate duplicates Z: 59 40.687 2.220 0.629 0.487 0.931 0.621 CB 1.607 59 residues pruned to eliminate duplicates Z: 83 60.052 2.253 0.824 0.583 0.927 0.488 CB 1.608 83 residues pruned to eliminate duplicates Z: 36 35.981 2.189 0.965 0.608 0.857 0.571 CB 1.488 36 residues pruned to eliminate duplicates Z: 60 44.377 2.210 0.879 0.489 0.932 0.627 CB 1.509 60 residues pruned to eliminate duplicates Z: 33 46.337 2.308 1.110 0.513 0.969 0.625 CA 1.714 33 residues pruned to eliminate duplicates Z: 41 36.745 2.212 0.864 0.506 0.925 0.575 CB 1.515 41 residues pruned to eliminate duplicates Z: 80 57.194 2.281 0.930 0.544 0.886 0.532 CB 1.580 80 residues pruned to eliminate duplicates Z: 85 57.758 2.274 0.820 0.587 0.905 0.595 CB 1.547 85 residues pruned to eliminate duplicates Z: 56 42.955 2.223 0.817 0.505 0.927 0.436 CB 1.538 56 residues pruned to eliminate duplicates Z: 23 31.831 2.292 1.055 0.480 0.864 0.591 CB 1.703 23 residues pruned to eliminate duplicates Z: 32 33.905 2.201 0.811 0.600 0.839 0.710 CA 1.656 32 residues pruned to eliminate duplicates Z: 129 84.407 2.275 0.935 0.584 0.953 0.648 CB 1.640 129 residues pruned to eliminate duplicates Z: 32 29.524 2.183 0.992 0.443 0.839 0.548 CB 1.543 32 residues pruned to eliminate duplicates Z: 74 58.972 2.269 0.887 0.594 0.904 0.575 CB 1.630 74 residues pruned to eliminate duplicates Z: 24 32.221 2.228 0.858 0.512 0.957 0.565 CB 1.676 24 residues pruned to eliminate duplicates Z: 102 69.227 2.263 0.931 0.501 0.941 0.653 CB 1.674 102 residues pruned to eliminate duplicates Z: 102 73.640 2.279 0.917 0.533 0.960 0.703 CB 1.691 101 residues pruned to eliminate duplicates Z: 6 10.260 1.836 1.235 0.491 1.000 0.800 CA 1.128 6 residues pruned to eliminate duplicates Z: 93 66.580 2.290 0.868 0.589 0.902 0.587 CA 1.651 93 residues pruned to eliminate duplicates Z: 67 57.768 2.298 0.980 0.520 0.894 0.621 CB 1.713 67 residues pruned to eliminate duplicates Z: 130 73.137 2.226 0.888 0.533 0.930 0.566 CB 1.595 130 residues pruned to eliminate duplicates Z: 80 52.888 2.190 0.830 0.512 0.911 0.544 CB 1.610 80 residues pruned to eliminate duplicates Z: 23 30.416 2.285 0.885 0.500 0.909 0.591 CA 1.657 23 residues pruned to eliminate duplicates Z: 52 47.954 2.278 0.859 0.511 0.941 0.667 CA 1.665 52 residues pruned to eliminate duplicates Z: 68 47.005 2.232 0.825 0.477 0.881 0.567 CA 1.639 68 residues pruned to eliminate duplicates Z: 128 79.403 2.277 0.876 0.562 0.945 0.654 CB 1.643 128 residues pruned to eliminate duplicates Z: 48 47.687 2.240 1.052 0.456 0.957 0.489 CA 1.653 48 residues pruned to eliminate duplicates Z: 6 7.784 1.670 1.232 0.341 1.000 0.400 CA 1.111 6 residues pruned to eliminate duplicates Z: 92 69.875 2.259 0.876 0.555 0.945 0.681 CA 1.734 92 residues pruned to eliminate duplicates Z: 77 65.215 2.258 0.990 0.552 0.961 0.697 CB 1.648 78 residues pruned to eliminate duplicates Z: 7 3.572 1.440 0.447 0.215 1.000 0.333 CB 0.979 Z: 6 6.412 1.474 1.084 0.365 1.000 0.600 CA 1.079 13 residues pruned to eliminate duplicates Z: 88 58.429 2.245 0.779 0.483 0.954 0.632 CB 1.672 88 residues pruned to eliminate duplicates Z: 77 53.598 2.238 0.817 0.519 0.908 0.671 CB 1.633 77 residues pruned to eliminate duplicates Z: 46 47.735 2.307 0.939 0.504 0.933 0.644 CB 1.697 46 residues pruned to eliminate duplicates Z: 102 62.101 2.259 0.839 0.525 0.891 0.584 CB 1.628 102 residues pruned to eliminate duplicates Z: 25 31.997 2.268 0.867 0.479 0.958 0.625 CA 1.644 25 residues pruned to eliminate duplicates Z: 129 76.390 2.282 0.883 0.556 0.922 0.555 CB 1.614 129 residues pruned to eliminate duplicates Z: 79 54.972 2.216 0.888 0.525 0.949 0.603 CB 1.531 79 residues pruned to eliminate duplicates Z: 30 35.389 2.296 0.833 0.525 0.931 0.586 CB 1.636 30 residues pruned to eliminate duplicates Z: 32 39.406 2.291 1.013 0.512 0.935 0.677 CB 1.621 32 residues pruned to eliminate duplicates Z: 68 58.748 2.270 1.043 0.516 0.940 0.642 CB 1.620 68 residues pruned to eliminate duplicates Z: 49 47.525 2.290 0.901 0.486 0.958 0.458 CB 1.668 49 residues pruned to eliminate duplicates Z: 104 54.711 2.215 0.717 0.492 0.893 0.563 CB 1.599 104 residues pruned to eliminate duplicates Z: 129 76.590 2.265 0.921 0.559 0.914 0.594 CB 1.608 129 residues pruned to eliminate duplicates Z: 125 81.001 2.319 0.886 0.569 0.935 0.621 CB 1.663 125 residues pruned to eliminate duplicates Z: 40 48.712 2.365 0.878 0.519 0.949 0.667 CB 1.817 40 residues pruned to eliminate duplicates Z: 51 44.113 2.192 0.892 0.476 0.960 0.540 CB 1.606 51 residues pruned to eliminate duplicates Z: 42 45.763 2.313 0.865 0.535 0.927 0.683 CB 1.726 42 residues pruned to eliminate duplicates Z: 98 68.036 2.280 0.925 0.509 0.928 0.691 CB 1.680 98 residues pruned to eliminate duplicates Z: 15 22.280 2.252 0.827 0.440 0.857 0.714 CB 1.797 15 residues pruned to eliminate duplicates Z: 34 35.897 2.241 0.803 0.506 0.939 0.697 CA 1.637 34 residues pruned to eliminate duplicates Z: 69 48.344 2.157 0.866 0.484 0.926 0.588 CB 1.599 69 residues pruned to eliminate duplicates Z: 76 46.042 2.151 0.838 0.500 0.880 0.600 CB 1.529 76 residues pruned to eliminate duplicates Z: 79 62.034 2.238 0.988 0.555 0.910 0.667 CB 1.643 79 residues pruned to eliminate duplicates Z: 14 17.259 1.892 0.747 0.673 0.846 0.385 CB 1.459 14 residues pruned to eliminate duplicates Z: 15 19.692 1.948 0.804 0.682 0.857 0.286 CB 1.479 15 residues pruned to eliminate duplicates Z: 21 27.294 2.193 0.859 0.387 0.950 0.450 CA 1.777 21 residues pruned to eliminate duplicates Z: 15 24.556 2.275 0.922 0.526 0.857 0.643 CA 1.707 15 residues pruned to eliminate duplicates Z: 98 66.120 2.273 0.868 0.524 0.938 0.639 CB 1.647 98 residues pruned to eliminate duplicates Z: 15 31.976 2.301 1.027 0.530 1.000 0.643 CA 1.779 15 residues pruned to eliminate duplicates Z: 16 25.509 2.194 1.211 0.453 0.867 0.667 CB 1.644 16 residues pruned to eliminate duplicates Z: 35 40.969 2.244 0.957 0.473 0.941 0.706 CA 1.746 35 residues pruned to eliminate duplicates Z: 17 24.102 2.144 0.970 0.497 0.875 0.750 CA 1.635 17 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 75 B: 49 C: 128 CC for partial structure against native data = 42.10 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.839, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.854, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.858, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.864, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.772 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1802 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 358 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 42.875 2.316 0.900 0.580 0.933 0.667 CA 1.765 B: 23 48.296 2.313 0.878 0.927 0.955 0.591 CA 1.742 C: 12 18.827 2.137 0.510 0.871 1.000 0.818 CB 1.283 D: 9 21.207 2.311 0.326 0.892 1.000 1.000 CA 1.759 E: 22 43.809 2.346 0.687 0.950 0.952 0.857 CA 1.748 22 residues pruned to eliminate duplicates F: 19 40.700 2.342 0.898 0.932 0.889 0.556 CA 1.695 G: 21 44.619 2.478 0.700 0.944 0.950 0.900 CA 1.726 21 residues pruned to eliminate duplicates H: 23 25.389 2.098 0.908 0.440 0.909 0.545 CB 1.582 I: 25 27.285 2.221 1.083 0.461 0.833 0.500 CB 1.503 15 residues pruned to eliminate duplicates J: 48 47.526 2.294 0.934 0.483 0.915 0.681 CB 1.738 13 residues pruned to eliminate duplicates K: 106 70.752 2.287 0.845 0.588 0.943 0.638 CB 1.595 68 residues pruned to eliminate duplicates L: 9 25.405 2.148 0.852 0.868 1.000 0.625 CB 1.650 9 residues pruned to eliminate duplicates M: 18 44.700 2.303 0.996 0.912 0.941 0.529 CA 1.775 18 residues pruned to eliminate duplicates N: 10 23.238 2.250 0.582 0.846 1.000 0.667 CB 1.616 10 residues pruned to eliminate duplicates O: 36 32.336 2.094 0.801 0.445 0.971 0.543 CA 1.579 29 residues pruned to eliminate duplicates P: 23 34.331 2.226 0.428 0.936 1.000 0.864 CA 1.603 25 residues pruned to eliminate duplicates Q: 22 44.899 2.328 0.746 0.937 0.952 0.762 CA 1.762 22 residues pruned to eliminate duplicates R: 23 34.563 2.186 0.673 0.888 1.000 0.818 CA 1.452 22 residues pruned to eliminate duplicates S: 125 75.792 2.271 0.818 0.576 0.960 0.548 CB 1.597 111 residues pruned to eliminate duplicates T: 24 39.805 2.237 0.818 0.859 0.957 0.826 CA 1.570 24 residues pruned to eliminate duplicates U: 78 57.065 2.234 0.819 0.561 0.961 0.675 CB 1.569 78 residues pruned to eliminate duplicates V: 47 51.396 2.269 0.994 0.503 0.957 0.696 CB 1.746 48 residues pruned to eliminate duplicates W: 21 45.528 2.398 0.799 0.958 1.000 0.600 CA 1.619 19 residues pruned to eliminate duplicates X: 22 33.314 2.252 0.502 0.950 1.000 0.952 CA 1.483 22 residues pruned to eliminate duplicates Y: 104 64.847 2.231 0.896 0.484 0.932 0.515 CB 1.647 103 residues pruned to eliminate duplicates Z: 22 47.361 2.372 1.098 0.884 0.905 0.524 CA 1.658 22 residues pruned to eliminate duplicates Z: 15 38.541 2.465 0.838 0.936 0.929 0.500 CA 1.705 15 residues pruned to eliminate duplicates Z: 67 60.994 2.309 0.969 0.508 0.939 0.621 CB 1.743 66 residues pruned to eliminate duplicates Z: 21 31.314 2.237 0.704 0.882 0.950 0.750 CA 1.399 21 residues pruned to eliminate duplicates Z: 23 35.042 2.261 0.632 0.898 0.955 0.818 CA 1.517 23 residues pruned to eliminate duplicates Z: 84 62.685 2.271 0.883 0.586 0.904 0.554 CA 1.639 59 residues pruned to eliminate duplicates Z: 22 42.277 2.342 0.751 0.950 0.952 0.524 CA 1.630 22 residues pruned to eliminate duplicates Z: 34 34.560 2.201 0.846 0.467 0.939 0.576 CB 1.631 34 residues pruned to eliminate duplicates Z: 22 41.878 2.323 0.635 0.939 0.952 0.667 CB 1.756 22 residues pruned to eliminate duplicates Z: 13 35.085 2.213 1.171 0.889 1.000 0.833 CB 1.517 13 residues pruned to eliminate duplicates Z: 22 52.590 2.361 1.059 0.943 0.905 0.667 CB 1.808 22 residues pruned to eliminate duplicates Z: 77 56.708 2.191 0.961 0.522 0.947 0.579 CB 1.563 77 residues pruned to eliminate duplicates Z: 77 64.518 2.302 0.959 0.535 0.921 0.671 CB 1.721 77 residues pruned to eliminate duplicates Z: 70 50.313 2.227 0.856 0.468 0.899 0.609 CA 1.684 70 residues pruned to eliminate duplicates Z: 21 52.582 2.423 0.973 0.927 0.950 0.550 CB 1.815 21 residues pruned to eliminate duplicates Z: 128 79.489 2.282 0.892 0.560 0.921 0.606 CB 1.673 128 residues pruned to eliminate duplicates Z: 24 31.037 2.174 0.898 0.546 0.913 0.609 CA 1.642 24 residues pruned to eliminate duplicates Z: 123 79.049 2.282 0.892 0.546 0.951 0.582 CB 1.667 123 residues pruned to eliminate duplicates Z: 102 73.435 2.327 0.885 0.510 0.941 0.683 CB 1.753 102 residues pruned to eliminate duplicates Z: 6 7.803 1.628 0.808 0.597 0.800 0.800 CA 1.352 6 residues pruned to eliminate duplicates Z: 70 54.595 2.240 0.847 0.622 0.884 0.551 CA 1.602 70 residues pruned to eliminate duplicates Z: 9 17.266 2.269 0.616 0.844 0.875 0.875 CA 1.416 9 residues pruned to eliminate duplicates Z: 29 30.598 2.192 0.948 0.448 0.893 0.571 CB 1.601 29 residues pruned to eliminate duplicates Z: 22 48.517 2.342 1.075 0.922 0.905 0.286 CB 1.693 22 residues pruned to eliminate duplicates Z: 76 61.450 2.278 0.861 0.534 0.947 0.573 CB 1.710 76 residues pruned to eliminate duplicates Z: 22 44.484 2.304 0.904 0.959 1.000 0.476 CA 1.517 22 residues pruned to eliminate duplicates Z: 14 20.256 1.901 0.678 0.828 0.923 0.769 CB 1.437 14 residues pruned to eliminate duplicates Z: 42 31.806 2.124 0.755 0.523 0.829 0.512 CB 1.571 42 residues pruned to eliminate duplicates Z: 21 40.656 2.436 0.572 0.941 0.950 0.950 CA 1.734 21 residues pruned to eliminate duplicates Z: 82 65.676 2.299 0.857 0.593 0.951 0.593 CB 1.646 82 residues pruned to eliminate duplicates Z: 21 40.409 2.367 0.742 0.946 0.950 0.650 CA 1.595 21 residues pruned to eliminate duplicates Z: 12 20.996 2.009 0.997 0.555 0.909 0.636 N 1.645 12 residues pruned to eliminate duplicates Z: 11 28.950 2.216 1.285 0.649 0.900 0.700 CB 1.748 11 residues pruned to eliminate duplicates Z: 61 53.532 2.290 0.841 0.490 0.950 0.633 CB 1.744 61 residues pruned to eliminate duplicates Z: 13 12.497 1.997 0.629 0.392 0.917 0.583 CB 1.356 13 residues pruned to eliminate duplicates Z: 16 26.113 2.184 1.012 0.562 0.933 0.733 CA 1.548 16 residues pruned to eliminate duplicates Z: 90 72.831 2.286 0.925 0.628 0.966 0.584 CB 1.610 90 residues pruned to eliminate duplicates Z: 16 21.066 2.277 0.803 0.443 0.800 0.733 CB 1.756 16 residues pruned to eliminate duplicates Z: 21 34.591 2.267 0.766 0.914 0.900 0.700 CA 1.518 21 residues pruned to eliminate duplicates Z: 30 37.032 2.253 0.826 0.523 0.966 0.690 CB 1.693 30 residues pruned to eliminate duplicates Z: 22 53.486 2.323 1.052 0.953 0.952 0.381 CB 1.769 22 residues pruned to eliminate duplicates Z: 65 59.791 2.343 0.942 0.456 0.969 0.609 CA 1.773 65 residues pruned to eliminate duplicates Z: 53 56.185 2.314 0.902 0.640 0.942 0.462 CB 1.647 53 residues pruned to eliminate duplicates Z: 84 62.550 2.272 0.865 0.584 0.916 0.542 CB 1.633 84 residues pruned to eliminate duplicates Z: 21 32.380 2.376 0.435 0.928 0.950 0.700 CA 1.566 21 residues pruned to eliminate duplicates Z: 72 59.826 2.238 0.887 0.550 0.944 0.648 CA 1.696 72 residues pruned to eliminate duplicates Z: 22 24.871 2.261 0.186 0.956 1.000 0.905 CA 1.390 22 residues pruned to eliminate duplicates Z: 33 34.723 2.234 0.842 0.516 0.938 0.562 CB 1.566 33 residues pruned to eliminate duplicates Z: 76 67.491 2.319 0.919 0.555 0.947 0.653 CB 1.752 76 residues pruned to eliminate duplicates Z: 74 59.874 2.292 0.938 0.513 0.932 0.548 CB 1.673 74 residues pruned to eliminate duplicates Z: 12 17.967 2.075 0.376 0.862 1.000 0.818 CA 1.393 12 residues pruned to eliminate duplicates Z: 24 30.812 2.180 0.498 0.886 0.957 0.696 CA 1.483 24 residues pruned to eliminate duplicates Z: 14 21.893 1.975 0.626 0.812 1.000 0.615 CB 1.441 14 residues pruned to eliminate duplicates Z: 10 20.085 1.968 0.595 0.913 1.000 0.667 CA 1.509 10 residues pruned to eliminate duplicates Z: 77 69.377 2.317 0.970 0.545 0.961 0.671 CB 1.737 77 residues pruned to eliminate duplicates Z: 22 50.745 2.362 0.935 0.935 0.952 0.571 CB 1.773 22 residues pruned to eliminate duplicates Z: 21 34.567 2.423 0.516 0.930 1.000 0.950 CA 1.471 21 residues pruned to eliminate duplicates Z: 22 26.689 2.239 0.373 0.904 0.952 0.952 CA 1.417 22 residues pruned to eliminate duplicates Z: 15 23.372 1.850 0.753 0.794 1.000 0.857 CB 1.488 15 residues pruned to eliminate duplicates Z: 22 57.253 2.336 1.352 0.928 0.905 0.333 CB 1.760 22 residues pruned to eliminate duplicates Z: 9 26.604 2.213 0.809 0.914 1.000 0.500 CB 1.662 9 residues pruned to eliminate duplicates Z: 28 31.364 2.169 1.050 0.602 0.778 0.519 CB 1.585 28 residues pruned to eliminate duplicates Z: 11 15.798 1.948 0.407 0.848 1.000 0.700 CA 1.352 11 residues pruned to eliminate duplicates Z: 77 51.740 2.249 0.680 0.530 0.934 0.658 CB 1.632 77 residues pruned to eliminate duplicates Z: 22 28.079 2.242 0.445 0.930 0.952 0.857 CA 1.389 22 residues pruned to eliminate duplicates Z: 28 33.367 2.207 1.030 0.505 0.889 0.593 CA 1.604 28 residues pruned to eliminate duplicates Z: 77 64.318 2.282 0.892 0.535 0.961 0.658 CB 1.718 77 residues pruned to eliminate duplicates Z: 10 26.984 2.190 0.747 0.888 1.000 0.556 CA 1.694 10 residues pruned to eliminate duplicates Z: 11 24.263 2.164 1.029 0.873 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 34 32.380 2.198 0.816 0.550 0.848 0.667 CB 1.585 34 residues pruned to eliminate duplicates Z: 12 16.640 1.984 0.575 0.810 0.909 0.818 CB 1.349 12 residues pruned to eliminate duplicates Z: 10 19.380 2.110 0.637 0.880 1.000 0.778 CA 1.356 10 residues pruned to eliminate duplicates Z: 48 37.871 2.246 0.765 0.399 0.915 0.638 CB 1.694 48 residues pruned to eliminate duplicates Z: 21 33.098 2.296 0.952 0.532 0.950 0.600 CB 1.683 21 residues pruned to eliminate duplicates Z: 46 55.460 2.350 1.009 0.502 0.956 0.756 CA 1.829 47 residues pruned to eliminate duplicates Z: 9 5.282 1.908 -0.063 0.661 1.000 0.875 CB 0.900 Z: 47 48.436 2.273 0.955 0.490 0.935 0.739 CB 1.736 48 residues pruned to eliminate duplicates Z: 13 23.378 1.962 0.868 0.842 0.917 0.667 CB 1.497 13 residues pruned to eliminate duplicates Z: 17 32.166 2.220 0.710 0.905 1.000 0.750 CA 1.507 17 residues pruned to eliminate duplicates Z: 13 17.503 1.942 0.600 0.810 0.917 0.667 CB 1.354 13 residues pruned to eliminate duplicates Z: 23 39.919 2.237 0.614 0.939 1.000 0.818 CA 1.638 23 residues pruned to eliminate duplicates Z: 9 7.925 1.907 -0.110 0.737 0.875 0.875 C 1.525 Z: 67 44.578 2.136 0.739 0.531 0.939 0.636 CB 1.525 67 residues pruned to eliminate duplicates Z: 84 59.813 2.215 0.845 0.597 0.928 0.566 CB 1.578 84 residues pruned to eliminate duplicates Z: 7 8.443 1.822 0.619 0.344 1.000 0.833 CB 1.384 3 residues pruned to eliminate duplicates Z: 16 22.068 2.353 0.312 0.919 0.933 0.867 CA 1.393 16 residues pruned to eliminate duplicates Z: 68 56.092 2.251 0.867 0.541 0.940 0.657 CB 1.666 68 residues pruned to eliminate duplicates Z: 10 16.586 2.075 0.431 0.852 1.000 0.778 CA 1.377 10 residues pruned to eliminate duplicates Z: 13 13.669 1.931 0.417 0.783 0.917 0.750 CA 1.227 13 residues pruned to eliminate duplicates Z: 49 48.602 2.253 0.979 0.495 0.896 0.625 CB 1.766 49 residues pruned to eliminate duplicates Z: 13 19.944 1.882 0.613 0.907 1.000 0.917 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 11.462 1.995 0.454 0.807 0.818 0.818 CB 1.115 12 residues pruned to eliminate duplicates Z: 19 19.086 2.050 0.350 0.747 0.944 0.611 CA 1.381 19 residues pruned to eliminate duplicates Z: 112 70.402 2.284 0.799 0.568 0.955 0.550 CB 1.595 112 residues pruned to eliminate duplicates Z: 92 75.606 2.295 0.998 0.600 0.956 0.593 CB 1.643 92 residues pruned to eliminate duplicates Z: 56 48.337 2.235 0.808 0.545 0.927 0.673 CA 1.665 56 residues pruned to eliminate duplicates Z: 51 56.970 2.333 0.968 0.638 0.920 0.560 CB 1.676 51 residues pruned to eliminate duplicates Z: 16 15.823 1.867 0.531 0.758 0.933 0.800 CA 1.217 16 residues pruned to eliminate duplicates Z: 22 32.564 2.299 0.435 0.936 0.952 0.810 CA 1.574 22 residues pruned to eliminate duplicates Z: 11 23.099 1.892 0.782 0.898 1.000 0.800 CB 1.550 11 residues pruned to eliminate duplicates Z: 49 48.032 2.200 1.113 0.465 0.917 0.646 CB 1.686 49 residues pruned to eliminate duplicates Z: 10 8.470 1.973 -0.072 0.568 0.889 0.667 N 1.625 9 residues pruned to eliminate duplicates Z: 76 53.519 2.225 0.803 0.513 0.933 0.653 CB 1.629 76 residues pruned to eliminate duplicates Z: 12 21.872 2.180 0.696 0.823 1.000 0.545 CB 1.349 12 residues pruned to eliminate duplicates Z: 13 18.277 1.993 0.668 0.830 0.917 0.750 CB 1.302 13 residues pruned to eliminate duplicates Z: 61 48.084 2.245 0.815 0.480 0.933 0.583 CB 1.665 61 residues pruned to eliminate duplicates Z: 49 53.980 2.374 0.846 0.630 0.938 0.521 CB 1.678 49 residues pruned to eliminate duplicates Z: 15 8.915 1.920 0.677 0.341 0.714 0.357 CB 1.231 15 residues pruned to eliminate duplicates Z: 6 7.849 1.952 -0.158 0.791 1.000 0.800 CA 1.653 6 residues pruned to eliminate duplicates Z: 8 8.209 2.036 -0.181 0.796 0.857 0.714 N 1.676 8 residues pruned to eliminate duplicates Z: 57 64.550 2.336 0.959 0.604 0.982 0.786 CA 1.738 57 residues pruned to eliminate duplicates Z: 22 23.614 2.224 0.271 0.921 1.000 0.905 CA 1.283 22 residues pruned to eliminate duplicates Z: 11 22.090 2.097 0.929 0.874 0.900 0.300 CA 1.396 11 residues pruned to eliminate duplicates Z: 75 52.679 2.253 0.761 0.509 0.959 0.622 CB 1.595 75 residues pruned to eliminate duplicates Z: 38 34.329 2.234 0.762 0.475 0.919 0.649 CB 1.601 38 residues pruned to eliminate duplicates Z: 7 5.467 2.010 -0.209 0.835 1.000 0.833 CB 1.051 Z: 14 12.475 1.793 1.005 0.479 0.846 0.615 CB 1.162 Z: 16 14.445 1.901 1.293 0.493 0.733 0.667 N 1.175 Z: 64 56.503 2.304 0.908 0.504 0.937 0.714 CB 1.722 65 residues pruned to eliminate duplicates Z: 76 70.565 2.302 0.999 0.554 0.960 0.680 CA 1.751 76 residues pruned to eliminate duplicates Z: 35 38.696 2.275 0.861 0.594 0.912 0.676 CA 1.572 35 residues pruned to eliminate duplicates Z: 10 10.491 1.981 -0.054 0.646 1.000 0.778 N 1.629 Z: 13 20.705 1.970 0.808 0.857 0.917 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 22 18.128 2.048 0.775 0.534 0.810 0.571 CB 1.300 22 residues pruned to eliminate duplicates Z: 18 20.930 2.074 0.715 0.589 0.941 0.706 CB 1.391 18 residues pruned to eliminate duplicates Z: 44 37.300 2.158 0.904 0.499 0.860 0.558 CB 1.610 44 residues pruned to eliminate duplicates Z: 42 50.429 2.279 0.940 0.536 0.927 0.780 CA 1.856 42 residues pruned to eliminate duplicates Z: 10 16.072 2.091 0.606 0.878 0.778 0.444 CB 1.488 10 residues pruned to eliminate duplicates Z: 30 30.102 2.097 0.856 0.517 0.828 0.655 CB 1.707 30 residues pruned to eliminate duplicates Z: 37 53.315 2.292 0.908 0.777 0.944 0.500 CB 1.684 37 residues pruned to eliminate duplicates Z: 7 8.026 1.934 -0.142 0.827 1.000 1.000 CB 1.489 Z: 35 33.859 2.211 0.790 0.465 0.912 0.647 CA 1.666 35 residues pruned to eliminate duplicates Z: 47 44.659 2.344 0.612 0.646 0.935 0.739 CA 1.628 47 residues pruned to eliminate duplicates Z: 37 56.286 2.377 0.882 0.736 0.972 0.556 CB 1.745 37 residues pruned to eliminate duplicates Z: 59 45.582 2.261 0.790 0.508 0.914 0.534 CB 1.606 59 residues pruned to eliminate duplicates Z: 57 45.779 2.291 0.804 0.513 0.893 0.661 CB 1.637 57 residues pruned to eliminate duplicates Z: 20 46.547 2.340 1.135 0.946 0.947 0.316 CB 1.560 24 residues pruned to eliminate duplicates Z: 11 22.369 2.116 1.159 0.541 0.900 0.900 CB 1.652 11 residues pruned to eliminate duplicates Z: 126 73.061 2.276 0.805 0.562 0.920 0.592 CB 1.627 126 residues pruned to eliminate duplicates Z: 14 17.851 1.996 0.564 0.816 0.923 0.692 CB 1.306 14 residues pruned to eliminate duplicates Z: 41 53.041 2.355 0.941 0.633 0.975 0.525 CB 1.661 41 residues pruned to eliminate duplicates Z: 13 16.991 1.899 0.427 0.801 1.000 0.500 CB 1.392 13 residues pruned to eliminate duplicates Z: 13 17.702 1.994 0.423 0.903 1.000 0.750 CB 1.283 13 residues pruned to eliminate duplicates Z: 12 20.624 2.136 0.993 0.581 0.818 0.636 CA 1.651 12 residues pruned to eliminate duplicates Z: 10 4.246 1.710 0.097 0.512 0.889 0.778 CB 0.839 Z: 78 49.210 2.182 0.803 0.489 0.922 0.610 CB 1.563 78 residues pruned to eliminate duplicates Z: 29 29.885 2.172 0.880 0.434 0.893 0.500 CA 1.658 27 residues pruned to eliminate duplicates Z: 7 3.112 1.687 0.269 0.643 0.833 0.500 CB 0.623 Z: 30 20.727 2.050 0.881 0.411 0.793 0.414 CB 1.381 30 residues pruned to eliminate duplicates Z: 11 17.964 2.114 0.970 0.453 1.000 0.500 CA 1.431 11 residues pruned to eliminate duplicates Z: 6 8.981 1.591 0.537 0.849 1.000 0.600 CA 1.218 6 residues pruned to eliminate duplicates Z: 68 49.499 2.213 0.836 0.535 0.940 0.567 CB 1.530 68 residues pruned to eliminate duplicates Z: 92 63.599 2.226 0.894 0.506 0.945 0.681 CB 1.664 92 residues pruned to eliminate duplicates Z: 22 22.440 2.126 0.520 0.567 0.857 0.619 CB 1.656 29 residues pruned to eliminate duplicates Z: 84 66.246 2.285 0.850 0.598 0.952 0.614 CA 1.647 84 residues pruned to eliminate duplicates Z: 10 6.591 1.860 -0.182 0.702 0.889 0.667 CB 1.351 Z: 6 10.325 1.931 0.264 0.671 1.000 0.800 CB 1.616 Z: 9 2.914 1.850 -0.372 0.614 0.875 0.625 CB 0.911 9 residues pruned to eliminate duplicates Z: 32 35.854 2.181 0.886 0.628 0.968 0.645 CB 1.435 32 residues pruned to eliminate duplicates Z: 60 39.427 2.192 0.711 0.471 0.847 0.627 CB 1.662 60 residues pruned to eliminate duplicates Z: 31 32.545 2.233 0.660 0.600 0.900 0.767 CB 1.618 31 residues pruned to eliminate duplicates Z: 9 11.375 1.948 0.179 0.805 1.000 0.875 CB 1.341 7 residues pruned to eliminate duplicates Z: 21 25.589 2.152 0.786 0.588 0.900 0.550 CA 1.521 21 residues pruned to eliminate duplicates Z: 7 13.066 2.312 -0.078 0.780 1.000 0.667 N 1.953 9 residues pruned to eliminate duplicates Z: 6 4.238 1.824 -0.043 0.794 0.800 0.600 CB 1.049 Z: 13 22.408 1.968 0.962 0.817 0.917 0.667 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 5.587 1.635 -0.038 0.601 1.000 0.600 C 1.442 6 residues pruned to eliminate duplicates Z: 10 5.321 1.609 0.172 0.423 0.889 0.444 CB 1.146 20 residues pruned to eliminate duplicates Z: 11 18.932 2.044 0.673 0.911 1.000 0.800 CB 1.242 11 residues pruned to eliminate duplicates Z: 8 15.195 1.867 0.936 0.756 0.857 0.429 CB 1.476 Z: 91 73.066 2.296 0.873 0.618 0.978 0.544 CB 1.637 91 residues pruned to eliminate duplicates Z: 15 16.592 1.964 1.243 0.572 0.857 0.643 CB 1.096 15 residues pruned to eliminate duplicates Z: 12 22.803 2.104 0.642 0.862 1.000 0.818 CB 1.461 12 residues pruned to eliminate duplicates Z: 38 48.646 2.271 0.900 0.713 0.946 0.351 CB 1.616 38 residues pruned to eliminate duplicates Z: 13 19.384 1.839 0.653 0.819 1.000 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 46 34.703 2.140 0.718 0.438 0.889 0.622 CA 1.687 46 residues pruned to eliminate duplicates Z: 12 5.537 1.755 0.576 0.632 0.727 0.636 CB 0.733 Z: 15 26.654 2.300 0.862 0.464 0.929 0.786 CA 1.858 15 residues pruned to eliminate duplicates Z: 50 30.462 2.169 0.527 0.480 0.898 0.469 CB 1.493 50 residues pruned to eliminate duplicates Z: 123 69.330 2.253 0.833 0.524 0.918 0.541 CB 1.617 123 residues pruned to eliminate duplicates Z: 8 8.626 1.921 0.471 0.547 0.714 0.571 C 1.543 8 residues pruned to eliminate duplicates Z: 7 8.863 1.675 1.010 0.699 0.833 0.833 CB 1.076 Z: 52 39.901 2.233 0.679 0.497 0.941 0.588 CB 1.587 52 residues pruned to eliminate duplicates Z: 12 5.503 1.803 0.077 0.283 0.818 0.364 CB 1.334 10 residues pruned to eliminate duplicates Z: 23 35.801 2.233 0.571 0.890 1.000 0.636 CA 1.565 22 residues pruned to eliminate duplicates Z: 7 6.488 2.122 -0.126 0.733 0.833 0.833 CB 1.390 Z: 127 75.150 2.285 0.777 0.566 0.937 0.635 CB 1.651 127 residues pruned to eliminate duplicates Z: 13 10.796 1.862 0.205 0.772 0.917 0.667 CA 1.191 13 residues pruned to eliminate duplicates Z: 34 39.354 2.279 0.878 0.495 0.939 0.667 CA 1.712 34 residues pruned to eliminate duplicates Z: 27 24.369 2.150 0.800 0.388 0.885 0.615 CB 1.572 27 residues pruned to eliminate duplicates Z: 12 18.288 2.064 0.811 0.877 0.818 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 13 18.566 1.972 0.608 0.841 0.917 0.500 CA 1.375 13 residues pruned to eliminate duplicates Z: 10 4.472 1.492 0.424 0.382 0.889 0.667 CB 0.895 Z: 31 27.098 2.185 0.760 0.369 0.867 0.433 CA 1.708 31 residues pruned to eliminate duplicates Z: 8 13.628 1.902 1.351 0.696 0.857 0.857 N 1.123 Z: 110 81.244 2.310 0.940 0.588 0.945 0.606 CB 1.689 110 residues pruned to eliminate duplicates Z: 8 9.765 2.129 -0.233 0.756 1.000 0.857 O 1.799 9 residues pruned to eliminate duplicates Z: 12 15.648 1.765 0.661 0.814 1.000 0.727 CB 1.225 12 residues pruned to eliminate duplicates Z: 67 48.657 2.206 0.703 0.593 0.939 0.667 CB 1.552 67 residues pruned to eliminate duplicates Z: 28 48.060 2.288 1.138 0.737 0.926 0.481 CB 1.651 28 residues pruned to eliminate duplicates Z: 34 32.320 2.099 0.810 0.597 0.970 0.697 CB 1.392 34 residues pruned to eliminate duplicates Z: 64 53.638 2.251 0.793 0.633 0.889 0.587 CB 1.663 64 residues pruned to eliminate duplicates Z: 7 2.778 1.779 -0.003 0.715 1.000 0.667 CB 0.527 7 residues pruned to eliminate duplicates Z: 74 53.674 2.204 0.913 0.496 0.904 0.616 CB 1.654 74 residues pruned to eliminate duplicates Z: 28 30.416 2.261 0.827 0.482 0.926 0.667 CB 1.558 28 residues pruned to eliminate duplicates Z: 10 7.128 1.722 0.968 0.430 0.889 0.444 CB 0.848 10 residues pruned to eliminate duplicates Z: 66 53.081 2.230 0.893 0.494 0.954 0.662 CB 1.645 66 residues pruned to eliminate duplicates Z: 46 56.242 2.305 1.001 0.519 0.978 0.689 CB 1.825 47 residues pruned to eliminate duplicates Z: 9 13.880 2.087 0.471 0.625 0.875 0.750 CA 1.624 9 residues pruned to eliminate duplicates Z: 8 8.419 1.476 0.745 0.563 1.000 0.571 N 1.161 5 residues pruned to eliminate duplicates Z: 32 35.972 2.241 0.837 0.588 0.935 0.710 CA 1.541 32 residues pruned to eliminate duplicates Z: 7 10.500 2.002 1.261 0.769 1.000 0.667 CB 0.747 12 residues pruned to eliminate duplicates Z: 7 13.419 2.122 0.355 0.883 1.000 1.000 CA 1.377 7 residues pruned to eliminate duplicates Z: 31 33.938 2.200 0.991 0.413 0.900 0.600 CB 1.722 31 residues pruned to eliminate duplicates Z: 17 24.404 2.119 0.889 0.357 0.938 0.625 N 1.897 17 residues pruned to eliminate duplicates Z: 13 22.793 1.853 1.039 0.850 1.000 0.417 CB 1.290 13 residues pruned to eliminate duplicates Z: 16 25.872 2.190 0.782 0.510 1.000 0.733 CA 1.695 16 residues pruned to eliminate duplicates Z: 47 37.286 2.219 0.822 0.488 0.891 0.674 CB 1.543 47 residues pruned to eliminate duplicates Z: 14 5.653 1.606 0.164 0.382 0.923 0.462 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 4.650 1.781 0.126 0.426 1.000 0.400 CB 1.121 5 residues pruned to eliminate duplicates 6 1.368 1.737 -0.430 0.366 1.000 0.600 CB 0.713 ? Z: 17 7.533 1.754 -0.004 0.588 0.938 0.438 CB 1.057 17 residues pruned to eliminate duplicates Z: 39 31.177 2.166 0.637 0.515 0.921 0.658 CB 1.527 39 residues pruned to eliminate duplicates Z: 22 23.942 2.171 0.724 0.492 0.905 0.619 CB 1.555 22 residues pruned to eliminate duplicates Z: 10 9.310 1.708 0.472 0.715 1.000 0.667 CB 1.016 10 residues pruned to eliminate duplicates Z: 9 20.084 2.135 0.541 0.869 1.000 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 6 3.102 1.585 0.588 0.297 0.600 0.600 CB 1.153 Z: 9 15.151 2.182 0.197 0.648 1.000 0.750 N 1.787 8 residues pruned to eliminate duplicates Z: 23 13.461 1.875 0.585 0.288 0.864 0.409 CB 1.420 23 residues pruned to eliminate duplicates Z: 19 7.166 1.663 0.597 0.392 0.722 0.500 CB 0.987 17 residues pruned to eliminate duplicates Z: 6 2.712 1.445 0.218 0.309 0.800 0.400 C 1.065 Z: 15 29.904 2.283 0.945 0.548 1.000 0.857 CA 1.717 15 residues pruned to eliminate duplicates Z: 7 4.628 1.692 0.199 0.581 0.833 0.667 CB 1.034 Z: 18 8.282 1.667 0.679 0.315 0.765 0.529 CB 1.151 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.848 1.962 0.800 0.485 1.000 0.714 CA 1.287 8 residues pruned to eliminate duplicates Z: 35 31.579 2.131 0.780 0.535 0.912 0.559 CB 1.513 35 residues pruned to eliminate duplicates Z: 83 67.567 2.290 0.866 0.601 0.951 0.622 CB 1.668 83 residues pruned to eliminate duplicates Z: 31 32.438 2.186 0.962 0.563 0.900 0.567 CB 1.443 31 residues pruned to eliminate duplicates Z: 34 30.080 2.155 0.712 0.551 0.939 0.636 CB 1.437 34 residues pruned to eliminate duplicates Z: 92 65.764 2.295 0.792 0.584 0.934 0.549 CB 1.656 92 residues pruned to eliminate duplicates Z: 68 43.069 2.226 0.687 0.455 0.896 0.567 CB 1.638 68 residues pruned to eliminate duplicates Z: 22 50.844 2.418 0.900 0.903 1.000 0.857 CA 1.722 22 residues pruned to eliminate duplicates Z: 74 54.400 2.273 0.719 0.542 0.932 0.548 CB 1.678 74 residues pruned to eliminate duplicates Z: 84 62.313 2.287 0.805 0.563 0.940 0.627 CB 1.658 84 residues pruned to eliminate duplicates Z: 40 51.323 2.317 0.811 0.690 0.949 0.615 CB 1.735 40 residues pruned to eliminate duplicates Z: 65 51.688 2.294 0.751 0.620 0.938 0.562 CB 1.532 65 residues pruned to eliminate duplicates Z: 128 83.416 2.290 0.836 0.592 0.953 0.606 CB 1.692 128 residues pruned to eliminate duplicates Z: 21 54.234 2.492 0.967 0.932 0.950 0.700 CB 1.818 21 residues pruned to eliminate duplicates Z: 106 68.679 2.302 0.740 0.564 0.933 0.638 CB 1.685 106 residues pruned to eliminate duplicates Z: 127 74.412 2.286 0.763 0.545 0.952 0.619 CB 1.654 127 residues pruned to eliminate duplicates Z: 50 53.231 2.303 0.846 0.594 0.959 0.510 CB 1.705 50 residues pruned to eliminate duplicates Z: 51 50.053 2.348 0.816 0.619 0.880 0.480 CB 1.685 51 residues pruned to eliminate duplicates Z: 128 78.808 2.263 0.911 0.529 0.953 0.614 CB 1.649 128 residues pruned to eliminate duplicates Z: 25 52.819 2.429 1.021 0.795 0.958 0.458 CA 1.769 25 residues pruned to eliminate duplicates Z: 82 61.712 2.292 0.848 0.569 0.914 0.580 CB 1.658 82 residues pruned to eliminate duplicates Z: 127 77.356 2.292 0.816 0.545 0.952 0.579 CB 1.663 127 residues pruned to eliminate duplicates Z: 22 58.756 2.383 1.136 0.943 0.952 0.667 CB 1.833 22 residues pruned to eliminate duplicates Z: 127 81.223 2.289 0.895 0.549 0.960 0.556 CB 1.656 127 residues pruned to eliminate duplicates Z: 106 69.342 2.268 0.826 0.563 0.943 0.648 CB 1.631 106 residues pruned to eliminate duplicates Z: 61 57.659 2.281 0.944 0.625 0.900 0.533 CB 1.658 61 residues pruned to eliminate duplicates Z: 82 68.693 2.302 0.919 0.599 0.963 0.617 CB 1.632 82 residues pruned to eliminate duplicates Z: 93 62.397 2.255 0.895 0.552 0.913 0.543 CB 1.585 93 residues pruned to eliminate duplicates Z: 120 68.600 2.276 0.723 0.546 0.924 0.571 CB 1.659 120 residues pruned to eliminate duplicates Z: 26 43.318 2.273 0.965 0.764 0.920 0.320 CA 1.668 26 residues pruned to eliminate duplicates Z: 83 64.823 2.267 0.814 0.600 0.976 0.585 CB 1.622 83 residues pruned to eliminate duplicates Z: 93 67.830 2.287 0.894 0.576 0.946 0.565 CB 1.605 93 residues pruned to eliminate duplicates Z: 61 61.159 2.301 0.938 0.637 0.950 0.483 CB 1.639 61 residues pruned to eliminate duplicates Z: 83 64.989 2.278 0.882 0.589 0.951 0.537 CB 1.616 83 residues pruned to eliminate duplicates Z: 82 66.983 2.311 0.970 0.595 0.938 0.593 CB 1.592 82 residues pruned to eliminate duplicates Z: 48 53.855 2.286 0.962 0.609 0.936 0.404 CA 1.687 48 residues pruned to eliminate duplicates Z: 65 56.759 2.263 0.898 0.600 0.922 0.531 CB 1.630 65 residues pruned to eliminate duplicates Z: 63 56.813 2.294 0.768 0.612 0.968 0.565 CB 1.654 63 residues pruned to eliminate duplicates Z: 50 51.849 2.331 0.831 0.608 0.939 0.469 CB 1.669 50 residues pruned to eliminate duplicates Z: 29 28.653 2.202 0.668 0.403 0.964 0.464 CA 1.693 29 residues pruned to eliminate duplicates Z: 51 56.068 2.334 0.923 0.604 0.960 0.460 CB 1.667 51 residues pruned to eliminate duplicates Z: 127 78.377 2.294 0.890 0.541 0.944 0.548 CB 1.638 127 residues pruned to eliminate duplicates Z: 50 61.215 2.358 1.006 0.616 0.980 0.429 CB 1.692 50 residues pruned to eliminate duplicates Z: 63 59.602 2.296 0.841 0.624 0.952 0.387 CB 1.674 63 residues pruned to eliminate duplicates Z: 127 75.637 2.278 0.788 0.565 0.952 0.611 CB 1.632 127 residues pruned to eliminate duplicates Z: 59 45.363 2.204 0.787 0.492 0.948 0.621 CB 1.608 59 residues pruned to eliminate duplicates Z: 128 74.510 2.277 0.800 0.537 0.937 0.606 CB 1.659 128 residues pruned to eliminate duplicates Z: 50 57.075 2.360 0.959 0.617 0.918 0.531 CA 1.719 50 residues pruned to eliminate duplicates Z: 82 65.152 2.300 0.826 0.588 0.963 0.617 CB 1.645 82 residues pruned to eliminate duplicates Z: 62 62.336 2.308 0.939 0.621 0.984 0.639 CB 1.618 62 residues pruned to eliminate duplicates Z: 63 55.081 2.266 0.851 0.585 0.935 0.468 CB 1.642 63 residues pruned to eliminate duplicates Z: 13 8.437 2.060 0.350 0.278 0.917 0.167 CB 1.229 13 residues pruned to eliminate duplicates Z: 11 9.772 2.142 0.647 0.300 0.800 0.400 CB 1.368 11 residues pruned to eliminate duplicates Z: 98 66.177 2.236 0.937 0.563 0.918 0.557 CB 1.591 98 residues pruned to eliminate duplicates Z: 50 61.307 2.360 1.022 0.621 0.959 0.531 CB 1.708 50 residues pruned to eliminate duplicates Z: 58 43.537 2.251 0.676 0.501 0.947 0.596 CB 1.612 58 residues pruned to eliminate duplicates Z: 20 17.109 2.111 0.478 0.588 0.947 0.632 CB 1.220 20 residues pruned to eliminate duplicates Z: 86 66.626 2.294 0.842 0.613 0.941 0.506 CB 1.633 86 residues pruned to eliminate duplicates Z: 33 34.088 2.172 0.845 0.583 0.938 0.594 CB 1.481 33 residues pruned to eliminate duplicates Z: 33 36.031 2.175 0.845 0.591 0.938 0.688 CB 1.552 33 residues pruned to eliminate duplicates Z: 63 46.668 2.228 0.733 0.515 0.935 0.613 CB 1.616 63 residues pruned to eliminate duplicates Z: 51 36.079 2.146 0.701 0.499 0.960 0.640 CB 1.458 51 residues pruned to eliminate duplicates Z: 92 70.973 2.309 0.923 0.579 0.945 0.505 CB 1.643 92 residues pruned to eliminate duplicates Z: 83 64.001 2.274 0.829 0.595 0.951 0.646 CB 1.631 83 residues pruned to eliminate duplicates Z: 58 46.397 2.254 0.789 0.504 0.965 0.579 CB 1.573 58 residues pruned to eliminate duplicates Z: 82 64.271 2.266 0.936 0.574 0.938 0.543 CB 1.614 82 residues pruned to eliminate duplicates Z: 33 31.802 2.187 0.764 0.581 0.906 0.562 CB 1.487 33 residues pruned to eliminate duplicates Z: 127 85.122 2.308 0.880 0.568 0.976 0.643 CB 1.675 127 residues pruned to eliminate duplicates Z: 41 46.991 2.264 0.903 0.617 0.950 0.600 CB 1.625 41 residues pruned to eliminate duplicates Z: 25 27.382 2.128 1.087 0.522 0.833 0.625 CB 1.477 25 residues pruned to eliminate duplicates Z: 41 48.729 2.276 0.923 0.637 0.950 0.700 CB 1.630 41 residues pruned to eliminate duplicates Z: 41 31.085 2.156 0.860 0.466 0.875 0.550 CB 1.450 41 residues pruned to eliminate duplicates Z: 127 76.864 2.263 0.847 0.563 0.960 0.611 CB 1.605 127 residues pruned to eliminate duplicates Z: 90 67.419 2.296 0.855 0.626 0.921 0.551 CB 1.617 90 residues pruned to eliminate duplicates Z: 92 73.108 2.291 0.904 0.608 0.978 0.670 CB 1.621 92 residues pruned to eliminate duplicates Z: 52 49.917 2.237 0.916 0.605 0.980 0.686 CB 1.505 52 residues pruned to eliminate duplicates Z: 47 48.769 2.262 0.889 0.500 0.957 0.652 CA 1.759 47 residues pruned to eliminate duplicates Z: 47 44.143 2.257 0.886 0.463 0.913 0.696 CA 1.739 47 residues pruned to eliminate duplicates Z: 100 67.444 2.280 0.808 0.586 0.949 0.566 CB 1.595 100 residues pruned to eliminate duplicates Z: 127 78.923 2.270 0.858 0.540 0.952 0.595 CB 1.683 127 residues pruned to eliminate duplicates Z: 47 44.075 2.224 0.834 0.574 0.935 0.761 CB 1.587 47 residues pruned to eliminate duplicates Z: 126 79.007 2.306 0.811 0.568 0.960 0.616 CB 1.651 126 residues pruned to eliminate duplicates Z: 50 44.993 2.260 0.805 0.489 0.959 0.612 CB 1.661 50 residues pruned to eliminate duplicates Z: 7 7.002 2.099 0.218 0.434 1.000 0.833 CA 1.198 7 residues pruned to eliminate duplicates Z: 106 72.835 2.299 0.848 0.586 0.943 0.562 CB 1.633 106 residues pruned to eliminate duplicates Z: 62 53.876 2.263 0.852 0.574 0.984 0.656 CB 1.558 62 residues pruned to eliminate duplicates Z: 27 32.080 2.151 0.817 0.510 1.000 0.615 CB 1.593 27 residues pruned to eliminate duplicates Z: 64 47.142 2.204 0.732 0.544 0.968 0.540 CB 1.540 64 residues pruned to eliminate duplicates Z: 103 64.965 2.265 0.734 0.520 0.971 0.627 CB 1.653 103 residues pruned to eliminate duplicates Z: 6 7.163 1.642 0.854 0.482 1.000 0.800 CA 1.072 6 residues pruned to eliminate duplicates Z: 50 46.960 2.241 0.868 0.479 0.939 0.653 CB 1.742 50 residues pruned to eliminate duplicates Z: 6 4.016 1.784 0.747 0.329 1.000 0.400 CB 0.695 6 residues pruned to eliminate duplicates Z: 48 45.557 2.256 0.835 0.498 0.936 0.638 CA 1.718 48 residues pruned to eliminate duplicates Z: 104 60.756 2.248 0.791 0.514 0.942 0.621 CB 1.556 104 residues pruned to eliminate duplicates Z: 112 75.457 2.295 0.881 0.585 0.928 0.559 CB 1.648 112 residues pruned to eliminate duplicates Z: 48 48.340 2.240 0.950 0.517 0.936 0.660 CB 1.695 48 residues pruned to eliminate duplicates Z: 35 33.676 2.123 0.938 0.473 0.912 0.647 CB 1.583 35 residues pruned to eliminate duplicates Z: 127 76.058 2.279 0.849 0.553 0.960 0.548 CB 1.591 127 residues pruned to eliminate duplicates Z: 125 79.388 2.293 0.882 0.561 0.944 0.629 CB 1.649 125 residues pruned to eliminate duplicates Z: 32 25.581 2.182 0.707 0.350 0.871 0.516 CB 1.667 32 residues pruned to eliminate duplicates Z: 30 35.062 2.236 1.018 0.406 0.897 0.448 CB 1.776 30 residues pruned to eliminate duplicates Z: 29 28.637 2.183 0.838 0.386 0.857 0.429 CA 1.777 29 residues pruned to eliminate duplicates Z: 31 32.796 2.170 0.913 0.401 0.900 0.567 CB 1.779 31 residues pruned to eliminate duplicates Z: 29 37.466 2.262 1.014 0.442 0.929 0.607 CB 1.777 29 residues pruned to eliminate duplicates Z: 29 33.391 2.234 0.822 0.475 0.893 0.500 CA 1.781 29 residues pruned to eliminate duplicates Z: 36 37.431 2.179 0.887 0.458 0.943 0.657 CB 1.704 36 residues pruned to eliminate duplicates Z: 29 32.189 2.233 0.779 0.462 0.929 0.679 CB 1.714 29 residues pruned to eliminate duplicates Z: 6 4.344 1.597 0.498 0.318 0.800 0.800 C 1.241 6 residues pruned to eliminate duplicates Z: 46 43.298 2.274 0.827 0.468 0.933 0.667 CB 1.719 46 residues pruned to eliminate duplicates Z: 47 46.387 2.240 0.944 0.487 0.957 0.609 CB 1.663 47 residues pruned to eliminate duplicates Z: 48 46.704 2.233 0.871 0.493 0.957 0.617 CB 1.716 48 residues pruned to eliminate duplicates Z: 6 4.266 1.779 0.169 0.425 1.000 1.000 CA 0.992 6 residues pruned to eliminate duplicates Z: 47 50.530 2.278 0.953 0.505 0.957 0.674 CB 1.742 47 residues pruned to eliminate duplicates Z: 77 49.874 2.220 0.642 0.577 0.947 0.658 CB 1.538 77 residues pruned to eliminate duplicates Z: 17 23.701 2.172 0.738 0.499 0.938 0.625 CA 1.676 17 residues pruned to eliminate duplicates Z: 19 29.953 2.326 0.716 0.737 0.944 0.667 CA 1.514 15 residues pruned to eliminate duplicates Z: 17 29.877 2.416 0.738 0.802 0.938 0.562 CA 1.457 17 residues pruned to eliminate duplicates Z: 53 48.914 2.323 0.772 0.614 0.962 0.635 CA 1.539 53 residues pruned to eliminate duplicates Z: 83 62.764 2.298 0.781 0.566 0.951 0.549 CB 1.670 83 residues pruned to eliminate duplicates Z: 50 41.891 2.353 0.597 0.627 0.918 0.592 CA 1.538 50 residues pruned to eliminate duplicates Z: 52 56.820 2.353 0.793 0.618 1.000 0.569 CA 1.686 52 residues pruned to eliminate duplicates Z: 53 45.632 2.306 0.673 0.626 0.904 0.577 CA 1.611 53 residues pruned to eliminate duplicates Z: 55 50.277 2.281 0.806 0.598 0.963 0.556 CB 1.570 55 residues pruned to eliminate duplicates Z: 50 55.172 2.355 0.810 0.620 0.980 0.571 CB 1.685 50 residues pruned to eliminate duplicates Z: 55 45.023 2.259 0.796 0.581 0.907 0.574 CB 1.540 55 residues pruned to eliminate duplicates Z: 51 53.109 2.367 0.736 0.615 0.960 0.500 CA 1.708 51 residues pruned to eliminate duplicates Z: 52 46.988 2.315 0.690 0.605 0.922 0.510 CA 1.651 52 residues pruned to eliminate duplicates Z: 44 48.240 2.356 0.827 0.628 0.907 0.535 CB 1.670 44 residues pruned to eliminate duplicates Z: 120 71.355 2.260 0.797 0.508 0.958 0.538 CA 1.667 120 residues pruned to eliminate duplicates Z: 91 54.519 2.213 0.777 0.550 0.889 0.533 CB 1.565 91 residues pruned to eliminate duplicates Z: 70 57.166 2.298 0.840 0.568 0.928 0.623 CA 1.643 70 residues pruned to eliminate duplicates Z: 84 61.381 2.285 0.845 0.576 0.904 0.530 CB 1.645 84 residues pruned to eliminate duplicates Z: 82 57.306 2.264 0.808 0.584 0.901 0.481 CB 1.593 82 residues pruned to eliminate duplicates Z: 42 35.335 2.251 0.679 0.619 0.829 0.488 CB 1.573 42 residues pruned to eliminate duplicates Z: 24 43.490 2.320 1.113 0.802 0.870 0.217 CB 1.633 24 residues pruned to eliminate duplicates Z: 39 44.443 2.319 0.947 0.527 0.947 0.421 CB 1.641 39 residues pruned to eliminate duplicates Z: 81 62.202 2.285 0.940 0.567 0.887 0.400 CB 1.657 81 residues pruned to eliminate duplicates Z: 50 54.367 2.317 0.780 0.640 0.980 0.408 CB 1.686 50 residues pruned to eliminate duplicates Z: 40 38.614 2.230 0.851 0.554 0.923 0.462 CB 1.540 40 residues pruned to eliminate duplicates Z: 51 53.830 2.354 0.844 0.637 0.960 0.580 CA 1.607 51 residues pruned to eliminate duplicates Z: 37 45.470 2.354 0.815 0.587 0.972 0.611 CA 1.678 37 residues pruned to eliminate duplicates Z: 37 39.639 2.366 0.747 0.554 0.889 0.556 CA 1.706 37 residues pruned to eliminate duplicates Z: 50 48.728 2.358 0.850 0.609 0.878 0.347 CA 1.639 50 residues pruned to eliminate duplicates Z: 49 49.118 2.328 0.916 0.626 0.833 0.500 CB 1.694 49 residues pruned to eliminate duplicates Z: 57 55.723 2.330 0.912 0.571 0.929 0.411 CA 1.681 57 residues pruned to eliminate duplicates Z: 83 62.538 2.308 0.805 0.573 0.951 0.573 CA 1.625 83 residues pruned to eliminate duplicates Z: 51 47.628 2.339 0.820 0.597 0.880 0.500 CA 1.639 51 residues pruned to eliminate duplicates Z: 77 61.144 2.277 0.905 0.562 0.921 0.592 CB 1.652 77 residues pruned to eliminate duplicates Z: 103 68.126 2.265 0.830 0.500 0.941 0.657 CB 1.729 103 residues pruned to eliminate duplicates Z: 83 60.213 2.283 0.825 0.591 0.890 0.476 CB 1.643 83 residues pruned to eliminate duplicates Z: 53 50.701 2.304 0.803 0.621 0.942 0.481 CB 1.602 53 residues pruned to eliminate duplicates Z: 129 83.106 2.304 0.864 0.561 0.961 0.547 CB 1.677 129 residues pruned to eliminate duplicates Z: 128 84.337 2.298 0.909 0.551 0.937 0.559 CB 1.733 128 residues pruned to eliminate duplicates Z: 103 68.947 2.297 0.791 0.499 0.951 0.686 CA 1.747 103 residues pruned to eliminate duplicates Z: 50 40.966 2.237 0.616 0.518 0.959 0.592 CB 1.657 50 residues pruned to eliminate duplicates Z: 126 81.737 2.314 0.916 0.548 0.920 0.600 CA 1.710 126 residues pruned to eliminate duplicates Z: 28 34.599 2.298 0.659 0.479 1.000 0.593 CB 1.784 28 residues pruned to eliminate duplicates Z: 26 32.597 2.344 0.604 0.517 1.000 0.600 CB 1.706 26 residues pruned to eliminate duplicates Z: 8 12.480 2.210 0.761 0.461 0.857 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 31 23.999 2.214 0.586 0.417 0.867 0.533 CB 1.569 31 residues pruned to eliminate duplicates Z: 52 54.309 2.323 0.860 0.615 0.941 0.569 CB 1.676 52 residues pruned to eliminate duplicates Z: 125 70.311 2.265 0.783 0.497 0.927 0.556 CB 1.690 125 residues pruned to eliminate duplicates Z: 64 45.450 2.203 0.784 0.473 0.889 0.571 CB 1.685 64 residues pruned to eliminate duplicates Z: 58 47.718 2.267 0.752 0.518 0.947 0.667 CB 1.650 58 residues pruned to eliminate duplicates Z: 84 68.458 2.292 0.877 0.598 0.952 0.554 CB 1.671 83 residues pruned to eliminate duplicates Z: 13 21.417 2.005 0.612 0.835 1.000 0.750 CA 1.433 13 residues pruned to eliminate duplicates Z: 83 60.679 2.261 0.870 0.561 0.890 0.427 CB 1.677 83 residues pruned to eliminate duplicates Z: 113 68.199 2.266 0.870 0.524 0.902 0.554 CB 1.647 139 residues pruned to eliminate duplicates Z: 11 26.068 2.003 0.954 0.844 1.000 0.900 CA 1.567 11 residues pruned to eliminate duplicates Z: 56 51.517 2.297 0.761 0.534 0.982 0.655 CA 1.692 56 residues pruned to eliminate duplicates Z: 76 65.631 2.282 0.974 0.539 0.933 0.680 CA 1.735 76 residues pruned to eliminate duplicates Z: 13 17.647 1.940 0.533 0.802 1.000 0.667 CA 1.315 13 residues pruned to eliminate duplicates Z: 128 86.066 2.323 0.899 0.575 0.937 0.646 CB 1.719 128 residues pruned to eliminate duplicates Z: 83 60.001 2.265 0.826 0.573 0.939 0.598 CA 1.590 83 residues pruned to eliminate duplicates Z: 61 48.376 2.239 0.803 0.524 0.933 0.633 CB 1.619 61 residues pruned to eliminate duplicates Z: 83 51.154 2.234 0.738 0.475 0.927 0.622 CB 1.610 83 residues pruned to eliminate duplicates Z: 66 53.837 2.297 0.848 0.554 0.877 0.538 CB 1.703 66 residues pruned to eliminate duplicates Z: 46 34.734 2.118 0.855 0.467 0.911 0.600 CB 1.495 46 residues pruned to eliminate duplicates Z: 26 25.082 2.209 0.802 0.424 0.840 0.600 CA 1.623 26 residues pruned to eliminate duplicates Z: 47 40.942 2.238 0.764 0.538 0.870 0.652 CA 1.694 47 residues pruned to eliminate duplicates Z: 40 38.850 2.254 0.750 0.516 0.949 0.718 CB 1.636 40 residues pruned to eliminate duplicates Z: 33 41.144 2.248 1.079 0.589 0.844 0.656 CB 1.694 33 residues pruned to eliminate duplicates Z: 34 36.263 2.186 0.889 0.543 0.848 0.606 CA 1.728 34 residues pruned to eliminate duplicates Z: 30 31.812 2.229 1.032 0.465 0.828 0.552 CB 1.633 30 residues pruned to eliminate duplicates Z: 65 43.121 2.207 0.801 0.490 0.891 0.594 CB 1.538 65 residues pruned to eliminate duplicates Z: 77 62.868 2.286 0.903 0.516 0.934 0.605 CB 1.747 77 residues pruned to eliminate duplicates Z: 32 45.329 2.277 0.995 0.598 0.968 0.677 CA 1.686 32 residues pruned to eliminate duplicates Z: 87 60.596 2.249 0.834 0.496 0.930 0.593 CB 1.711 87 residues pruned to eliminate duplicates Z: 128 79.535 2.296 0.882 0.552 0.929 0.583 CB 1.670 128 residues pruned to eliminate duplicates Z: 75 60.989 2.257 0.917 0.613 0.905 0.581 CA 1.627 75 residues pruned to eliminate duplicates Z: 58 49.638 2.276 0.755 0.519 0.947 0.649 CB 1.706 58 residues pruned to eliminate duplicates Z: 89 56.580 2.231 0.810 0.566 0.886 0.534 CB 1.580 89 residues pruned to eliminate duplicates Z: 64 55.427 2.333 0.918 0.449 0.921 0.603 CB 1.787 64 residues pruned to eliminate duplicates Z: 127 84.398 2.337 0.882 0.547 0.929 0.540 CA 1.759 127 residues pruned to eliminate duplicates Z: 67 60.036 2.307 0.979 0.491 0.924 0.576 CA 1.767 67 residues pruned to eliminate duplicates Z: 119 82.305 2.297 0.902 0.556 0.941 0.542 CA 1.746 119 residues pruned to eliminate duplicates Z: 77 51.454 2.216 0.756 0.510 0.921 0.605 CB 1.630 77 residues pruned to eliminate duplicates Z: 126 73.126 2.291 0.765 0.516 0.928 0.624 CB 1.716 126 residues pruned to eliminate duplicates Z: 105 67.664 2.264 0.885 0.483 0.923 0.606 CB 1.712 105 residues pruned to eliminate duplicates Z: 71 50.017 2.221 0.795 0.485 0.943 0.600 CB 1.615 71 residues pruned to eliminate duplicates Z: 46 56.692 2.347 0.993 0.525 0.978 0.689 CA 1.802 46 residues pruned to eliminate duplicates Z: 59 64.245 2.321 0.949 0.582 0.983 0.638 CB 1.754 59 residues pruned to eliminate duplicates Z: 46 52.740 2.332 1.024 0.499 0.933 0.689 CA 1.786 46 residues pruned to eliminate duplicates Z: 69 59.696 2.272 0.982 0.477 0.956 0.618 CB 1.722 69 residues pruned to eliminate duplicates Z: 33 37.706 2.259 0.763 0.504 0.969 0.688 CA 1.720 33 residues pruned to eliminate duplicates Z: 75 56.861 2.275 0.937 0.470 0.905 0.554 CB 1.708 75 residues pruned to eliminate duplicates Z: 68 59.398 2.310 0.976 0.489 0.910 0.627 CB 1.765 68 residues pruned to eliminate duplicates Z: 104 67.622 2.289 0.821 0.503 0.942 0.650 CB 1.693 104 residues pruned to eliminate duplicates Z: 105 67.904 2.261 0.862 0.497 0.933 0.663 CB 1.700 105 residues pruned to eliminate duplicates Z: 48 50.937 2.306 1.025 0.479 0.936 0.660 CB 1.736 48 residues pruned to eliminate duplicates Z: 46 51.264 2.350 0.896 0.472 0.956 0.644 CA 1.846 46 residues pruned to eliminate duplicates Z: 7 2.581 1.445 0.623 0.435 0.833 0.500 CB 0.577 7 residues pruned to eliminate duplicates Z: 77 61.435 2.283 0.844 0.537 0.934 0.711 CA 1.728 77 residues pruned to eliminate duplicates Z: 76 67.688 2.326 0.941 0.562 0.947 0.653 CB 1.722 76 residues pruned to eliminate duplicates Z: 47 51.363 2.311 0.986 0.465 0.935 0.652 CA 1.829 47 residues pruned to eliminate duplicates Z: 76 55.997 2.245 0.855 0.499 0.920 0.560 CA 1.689 76 residues pruned to eliminate duplicates Z: 125 81.048 2.306 0.895 0.554 0.944 0.565 CB 1.675 125 residues pruned to eliminate duplicates Z: 127 83.845 2.308 0.904 0.566 0.952 0.603 CB 1.674 127 residues pruned to eliminate duplicates Z: 47 52.162 2.303 0.937 0.504 0.957 0.674 CB 1.795 47 residues pruned to eliminate duplicates Z: 48 43.329 2.317 0.872 0.457 0.915 0.638 CB 1.665 48 residues pruned to eliminate duplicates Z: 30 32.583 2.165 0.931 0.423 0.897 0.655 CA 1.748 30 residues pruned to eliminate duplicates Z: 47 45.137 2.254 0.853 0.447 0.935 0.587 CA 1.800 47 residues pruned to eliminate duplicates Z: 54 46.865 2.254 0.920 0.443 0.906 0.604 CA 1.741 54 residues pruned to eliminate duplicates Z: 48 47.976 2.284 0.950 0.460 0.936 0.596 CB 1.748 48 residues pruned to eliminate duplicates Z: 115 72.800 2.276 0.854 0.565 0.904 0.614 CB 1.679 115 residues pruned to eliminate duplicates Z: 67 57.448 2.311 0.888 0.476 0.939 0.576 CB 1.767 67 residues pruned to eliminate duplicates Z: 7 7.424 1.677 0.927 0.365 0.833 0.500 C 1.301 7 residues pruned to eliminate duplicates Z: 46 50.675 2.316 0.984 0.495 0.956 0.667 CB 1.729 46 residues pruned to eliminate duplicates Z: 48 51.257 2.315 0.952 0.489 0.957 0.638 CA 1.748 48 residues pruned to eliminate duplicates Z: 48 42.302 2.232 0.898 0.429 0.936 0.553 CB 1.674 48 residues pruned to eliminate duplicates Z: 82 64.842 2.286 0.916 0.514 0.938 0.691 CB 1.730 82 residues pruned to eliminate duplicates Z: 39 43.851 2.325 0.879 0.445 0.947 0.632 CB 1.819 39 residues pruned to eliminate duplicates Z: 30 37.138 2.233 1.025 0.474 0.897 0.586 CA 1.747 30 residues pruned to eliminate duplicates Z: 13 33.363 2.482 1.088 0.580 0.917 0.833 CA 1.877 13 residues pruned to eliminate duplicates Z: 6 6.669 1.866 0.570 0.436 1.000 0.800 CA 1.087 6 residues pruned to eliminate duplicates Z: 33 48.342 2.370 0.900 0.552 0.969 0.750 CA 1.862 33 residues pruned to eliminate duplicates Z: 15 30.587 2.243 0.973 0.465 1.000 0.571 CB 1.914 15 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 8 B: 234 CC for partial structure against native data = 40.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.822, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.766 for dens.mod. cycle 5 = 0.300, Contrast = 0.854, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.862, Connect. = 0.771 for dens.mod. cycle 9 = 0.300, Contrast = 0.861, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1895 peaks > 0.5 sigma used to seed fragment search Space for about 478 unique residues taking solvent into account 364 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 15.091 1.972 0.964 0.390 0.789 0.579 CB 1.273 B: 22 50.581 2.434 0.921 0.906 0.952 0.857 CA 1.762 C: 14 16.962 2.047 0.468 0.814 0.923 0.692 CB 1.290 D: 9 16.840 2.256 0.221 0.891 0.875 0.875 CB 1.775 E: 22 59.014 2.474 1.019 0.909 1.000 0.619 CA 1.830 22 residues pruned to eliminate duplicates F: 23 46.798 2.329 0.758 0.943 0.955 0.682 CA 1.769 23 residues pruned to eliminate duplicates G: 56 44.062 2.204 0.885 0.494 0.891 0.673 CB 1.616 H: 22 45.251 2.368 0.928 0.921 0.905 0.667 CB 1.683 22 residues pruned to eliminate duplicates I: 21 53.152 2.361 1.002 0.959 1.000 0.500 CA 1.724 J: 50 46.348 2.257 0.809 0.465 0.959 0.633 CB 1.752 20 residues pruned to eliminate duplicates K: 11 18.987 1.991 0.540 0.863 1.000 0.900 CB 1.437 9 residues pruned to eliminate duplicates L: 21 37.462 2.456 0.433 0.929 0.950 0.850 CA 1.753 21 residues pruned to eliminate duplicates M: 77 67.320 2.300 0.939 0.530 0.974 0.658 CB 1.727 50 residues pruned to eliminate duplicates N: 10 22.598 2.123 0.617 0.880 1.000 0.889 CA 1.590 10 residues pruned to eliminate duplicates O: 35 31.053 2.073 0.732 0.493 0.941 0.618 CB 1.587 35 residues pruned to eliminate duplicates P: 21 40.128 2.320 0.790 0.953 0.950 0.600 CA 1.566 21 residues pruned to eliminate duplicates Q: 85 56.243 2.219 0.774 0.594 0.869 0.452 CB 1.640 71 residues pruned to eliminate duplicates R: 50 38.746 2.208 0.878 0.427 0.878 0.510 CB 1.641 50 residues pruned to eliminate duplicates S: 24 42.647 2.232 0.836 0.913 1.000 0.696 CA 1.535 24 residues pruned to eliminate duplicates T: 16 33.042 2.233 0.840 0.869 1.000 0.600 CA 1.517 16 residues pruned to eliminate duplicates U: 22 50.910 2.413 0.868 0.926 0.952 0.714 CA 1.815 22 residues pruned to eliminate duplicates V: 22 47.675 2.423 0.770 0.925 0.952 0.619 CA 1.787 22 residues pruned to eliminate duplicates W: 15 29.470 2.373 0.537 0.938 0.929 0.929 CA 1.617 15 residues pruned to eliminate duplicates X: 22 44.571 2.405 0.755 0.898 0.952 0.714 CA 1.730 22 residues pruned to eliminate duplicates Y: 48 46.720 2.256 0.962 0.463 0.936 0.532 CB 1.708 48 residues pruned to eliminate duplicates Z: 22 39.862 2.275 0.879 0.890 0.952 0.810 CA 1.538 21 residues pruned to eliminate duplicates Z: 22 50.894 2.350 1.283 0.903 0.905 0.381 CB 1.630 22 residues pruned to eliminate duplicates Z: 17 16.639 2.092 0.809 0.408 0.812 0.562 CB 1.489 17 residues pruned to eliminate duplicates Z: 32 39.468 2.218 1.001 0.588 0.903 0.613 CB 1.625 32 residues pruned to eliminate duplicates Z: 20 44.914 2.465 0.790 0.946 0.895 0.789 CA 1.806 20 residues pruned to eliminate duplicates Z: 23 48.019 2.297 0.787 0.939 1.000 0.955 CA 1.733 23 residues pruned to eliminate duplicates Z: 10 21.765 2.046 0.734 0.885 1.000 0.444 CA 1.477 Z: 23 23.798 2.191 0.054 0.954 1.000 0.955 CA 1.511 23 residues pruned to eliminate duplicates Z: 29 23.932 2.087 0.742 0.473 0.893 0.643 CB 1.432 24 residues pruned to eliminate duplicates Z: 9 19.483 2.233 0.539 0.820 1.000 0.625 CA 1.518 9 residues pruned to eliminate duplicates Z: 16 17.666 1.994 0.848 0.433 0.867 0.667 CA 1.531 16 residues pruned to eliminate duplicates Z: 10 20.498 2.185 0.536 0.865 1.000 0.778 CA 1.491 10 residues pruned to eliminate duplicates Z: 20 25.459 2.159 0.462 0.928 1.000 0.947 CA 1.296 20 residues pruned to eliminate duplicates Z: 11 20.996 2.071 0.593 0.893 1.000 0.500 CB 1.445 11 residues pruned to eliminate duplicates Z: 28 37.931 2.268 0.990 0.597 0.926 0.667 CB 1.592 28 residues pruned to eliminate duplicates Z: 22 57.354 2.410 1.147 0.935 0.952 0.714 CB 1.771 21 residues pruned to eliminate duplicates Z: 23 46.798 2.337 0.858 0.920 0.955 0.591 CB 1.695 23 residues pruned to eliminate duplicates Z: 12 11.931 2.103 0.245 0.799 0.818 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 32 30.438 2.218 0.850 0.404 0.871 0.581 CB 1.692 32 residues pruned to eliminate duplicates Z: 22 49.933 2.207 1.211 0.921 1.000 0.429 CA 1.572 22 residues pruned to eliminate duplicates Z: 24 34.462 2.219 0.560 0.907 0.957 0.870 CA 1.542 24 residues pruned to eliminate duplicates Z: 14 19.869 2.123 0.871 0.450 0.923 0.538 CB 1.582 14 residues pruned to eliminate duplicates Z: 23 33.015 2.197 0.617 0.913 1.000 0.909 CA 1.402 22 residues pruned to eliminate duplicates Z: 54 45.277 2.235 0.904 0.584 0.906 0.547 CB 1.489 54 residues pruned to eliminate duplicates Z: 15 15.321 1.970 0.530 0.445 0.929 0.714 CA 1.549 15 residues pruned to eliminate duplicates Z: 31 28.615 2.150 0.811 0.426 0.867 0.633 CB 1.672 31 residues pruned to eliminate duplicates Z: 22 38.642 2.309 0.745 0.920 0.905 0.429 CA 1.629 22 residues pruned to eliminate duplicates Z: 24 32.370 2.154 0.629 0.894 1.000 0.696 CA 1.380 24 residues pruned to eliminate duplicates Z: 23 48.422 2.316 1.090 0.882 0.909 0.455 CB 1.697 23 residues pruned to eliminate duplicates Z: 21 41.317 2.346 0.729 0.934 0.950 0.650 CA 1.672 21 residues pruned to eliminate duplicates Z: 31 30.030 2.188 0.864 0.395 0.867 0.567 CB 1.732 31 residues pruned to eliminate duplicates Z: 47 45.286 2.181 0.897 0.517 0.957 0.630 CB 1.660 47 residues pruned to eliminate duplicates Z: 62 45.696 2.214 0.705 0.473 0.934 0.590 CB 1.705 62 residues pruned to eliminate duplicates Z: 12 16.580 2.067 0.240 0.840 1.000 0.727 CA 1.455 12 residues pruned to eliminate duplicates Z: 26 34.147 2.258 0.955 0.518 0.960 0.640 CA 1.583 26 residues pruned to eliminate duplicates Z: 39 39.900 2.245 1.012 0.414 0.895 0.553 CB 1.752 39 residues pruned to eliminate duplicates Z: 103 67.645 2.291 0.804 0.496 0.941 0.608 CB 1.729 103 residues pruned to eliminate duplicates Z: 15 18.749 2.075 0.759 0.404 0.857 0.571 CB 1.772 15 residues pruned to eliminate duplicates Z: 22 47.938 2.398 1.036 0.935 0.905 0.714 CB 1.651 22 residues pruned to eliminate duplicates Z: 9 18.616 2.263 0.367 0.849 1.000 0.500 CA 1.577 9 residues pruned to eliminate duplicates Z: 41 46.883 2.290 0.981 0.637 0.925 0.700 CB 1.554 40 residues pruned to eliminate duplicates Z: 22 37.019 2.303 0.770 0.921 0.952 0.476 CA 1.464 22 residues pruned to eliminate duplicates Z: 67 54.443 2.287 0.916 0.455 0.924 0.591 CA 1.733 67 residues pruned to eliminate duplicates Z: 53 43.705 2.217 0.769 0.496 0.942 0.615 CB 1.646 53 residues pruned to eliminate duplicates Z: 22 26.404 2.248 0.846 0.468 0.857 0.524 CB 1.673 22 residues pruned to eliminate duplicates Z: 9 21.577 2.253 0.972 0.879 0.750 0.375 CB 1.660 9 residues pruned to eliminate duplicates Z: 8 23.779 2.404 0.557 0.880 1.000 0.857 CB 1.740 8 residues pruned to eliminate duplicates Z: 36 45.857 2.241 0.941 0.607 0.971 0.657 CA 1.657 36 residues pruned to eliminate duplicates Z: 8 18.000 2.305 0.353 0.898 1.000 0.714 CB 1.560 8 residues pruned to eliminate duplicates Z: 36 27.546 2.049 0.781 0.445 0.914 0.600 CB 1.477 36 residues pruned to eliminate duplicates Z: 127 86.570 2.314 0.907 0.572 0.952 0.540 CB 1.712 125 residues pruned to eliminate duplicates Z: 22 33.414 2.298 0.655 0.913 0.952 0.762 CA 1.425 22 residues pruned to eliminate duplicates Z: 15 15.372 1.877 0.673 0.573 0.857 0.714 CB 1.422 Z: 22 49.669 2.388 0.918 0.942 0.952 0.476 CB 1.723 22 residues pruned to eliminate duplicates Z: 40 41.537 2.279 0.817 0.438 0.974 0.641 CB 1.757 40 residues pruned to eliminate duplicates Z: 21 55.352 2.445 1.213 0.935 0.950 0.350 CB 1.678 21 residues pruned to eliminate duplicates Z: 22 27.252 2.242 0.498 0.869 0.952 0.905 CA 1.358 22 residues pruned to eliminate duplicates Z: 31 42.282 2.270 0.969 0.521 1.000 0.733 CB 1.691 31 residues pruned to eliminate duplicates Z: 13 13.559 1.885 0.480 0.733 0.833 0.583 CB 1.365 13 residues pruned to eliminate duplicates Z: 124 87.720 2.306 0.930 0.584 0.976 0.593 CB 1.681 109 residues pruned to eliminate duplicates Z: 22 44.720 2.340 0.732 0.945 0.952 0.810 CA 1.750 22 residues pruned to eliminate duplicates Z: 61 52.939 2.212 0.887 0.583 0.967 0.717 CB 1.564 61 residues pruned to eliminate duplicates Z: 65 49.622 2.199 0.881 0.484 0.953 0.656 CB 1.598 65 residues pruned to eliminate duplicates Z: 21 34.879 2.314 0.470 0.929 1.000 1.000 CA 1.606 21 residues pruned to eliminate duplicates Z: 46 37.036 2.121 0.847 0.511 0.933 0.689 CB 1.493 46 residues pruned to eliminate duplicates Z: 27 35.566 2.187 0.941 0.547 0.962 0.654 CB 1.632 27 residues pruned to eliminate duplicates Z: 31 37.236 2.267 0.805 0.587 0.900 0.633 CB 1.698 31 residues pruned to eliminate duplicates Z: 76 44.952 2.176 0.736 0.519 0.880 0.573 CB 1.533 76 residues pruned to eliminate duplicates Z: 40 40.866 2.287 0.840 0.450 0.949 0.641 CB 1.726 40 residues pruned to eliminate duplicates Z: 83 63.721 2.302 0.858 0.577 0.915 0.463 CB 1.670 83 residues pruned to eliminate duplicates Z: 26 36.863 2.271 0.896 0.525 0.960 0.680 CB 1.741 26 residues pruned to eliminate duplicates Z: 10 21.961 2.097 0.752 0.859 1.000 0.778 CA 1.466 10 residues pruned to eliminate duplicates Z: 13 24.368 2.071 1.035 0.573 0.917 0.833 CA 1.697 13 residues pruned to eliminate duplicates Z: 10 23.979 2.074 0.614 0.907 1.000 0.667 CB 1.698 10 residues pruned to eliminate duplicates Z: 12 25.268 2.148 0.882 0.833 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 81 59.008 2.312 0.848 0.563 0.875 0.550 CB 1.660 81 residues pruned to eliminate duplicates Z: 33 39.814 2.216 0.912 0.569 0.969 0.688 CB 1.603 33 residues pruned to eliminate duplicates Z: 22 35.167 2.301 0.579 0.943 0.952 0.619 CA 1.537 22 residues pruned to eliminate duplicates Z: 12 18.720 2.122 0.608 0.872 1.000 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 13 21.411 2.271 0.307 0.875 1.000 0.750 CA 1.516 13 residues pruned to eliminate duplicates Z: 40 37.268 2.254 0.883 0.565 0.897 0.615 CB 1.471 40 residues pruned to eliminate duplicates Z: 96 70.262 2.298 0.857 0.617 0.905 0.516 CB 1.671 96 residues pruned to eliminate duplicates Z: 19 41.899 2.331 0.919 0.929 0.944 0.556 CA 1.636 19 residues pruned to eliminate duplicates Z: 14 7.579 1.894 0.736 0.273 0.692 0.308 CB 1.195 14 residues pruned to eliminate duplicates Z: 22 40.178 2.320 0.776 0.937 0.952 0.714 CA 1.555 22 residues pruned to eliminate duplicates Z: 24 26.075 2.130 0.427 0.887 0.913 0.609 CA 1.412 24 residues pruned to eliminate duplicates Z: 30 42.690 2.290 0.893 0.709 0.931 0.207 CB 1.624 30 residues pruned to eliminate duplicates Z: 40 31.906 2.201 0.775 0.524 0.872 0.513 CB 1.464 40 residues pruned to eliminate duplicates Z: 10 21.992 2.181 0.544 0.865 1.000 0.778 CA 1.595 10 residues pruned to eliminate duplicates Z: 23 13.354 1.780 0.353 0.558 0.864 0.636 CB 1.294 Z: 73 57.298 2.195 0.823 0.615 0.958 0.500 CB 1.579 73 residues pruned to eliminate duplicates Z: 102 75.442 2.321 0.929 0.537 0.931 0.673 CB 1.737 102 residues pruned to eliminate duplicates Z: 21 40.124 2.411 0.542 0.917 0.950 0.750 CA 1.793 21 residues pruned to eliminate duplicates Z: 70 53.299 2.263 0.761 0.634 0.884 0.478 CB 1.606 70 residues pruned to eliminate duplicates Z: 31 20.636 2.023 0.591 0.342 0.900 0.633 CB 1.544 31 residues pruned to eliminate duplicates Z: 52 37.067 2.297 0.452 0.615 0.941 0.725 CA 1.482 52 residues pruned to eliminate duplicates Z: 13 18.372 1.871 0.592 0.902 0.917 0.750 CB 1.385 13 residues pruned to eliminate duplicates Z: 84 61.621 2.274 0.875 0.592 0.892 0.542 CB 1.629 84 residues pruned to eliminate duplicates Z: 7 6.713 1.952 -0.324 0.855 1.000 1.000 CB 1.532 Z: 69 51.642 2.262 0.836 0.512 0.882 0.632 CB 1.688 69 residues pruned to eliminate duplicates Z: 17 36.641 2.206 0.956 0.907 1.000 0.375 CB 1.509 17 residues pruned to eliminate duplicates Z: 11 21.238 2.192 0.739 0.893 1.000 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 105 63.929 2.245 0.817 0.495 0.933 0.644 CB 1.657 105 residues pruned to eliminate duplicates Z: 8 4.147 1.905 -0.299 0.523 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 9 8.795 2.078 0.108 0.763 0.750 0.625 CA 1.425 9 residues pruned to eliminate duplicates Z: 23 32.466 2.256 0.838 0.538 0.955 0.636 CB 1.685 23 residues pruned to eliminate duplicates Z: 21 29.507 2.352 0.406 0.937 1.000 0.800 CA 1.389 21 residues pruned to eliminate duplicates Z: 10 16.654 2.042 0.452 0.825 1.000 0.778 CA 1.413 10 residues pruned to eliminate duplicates Z: 14 22.510 2.033 0.765 0.820 0.923 0.692 CB 1.428 14 residues pruned to eliminate duplicates Z: 6 6.811 2.025 -0.277 0.848 1.000 1.000 CB 1.545 Z: 24 23.514 2.143 0.761 0.487 0.826 0.565 CB 1.594 24 residues pruned to eliminate duplicates Z: 31 28.758 2.152 0.934 0.371 0.867 0.433 CB 1.671 31 residues pruned to eliminate duplicates Z: 29 38.077 2.262 1.047 0.432 0.929 0.643 CA 1.796 28 residues pruned to eliminate duplicates Z: 19 23.475 2.241 0.706 0.425 0.944 0.500 CB 1.656 19 residues pruned to eliminate duplicates Z: 77 64.594 2.302 0.923 0.529 0.947 0.697 CB 1.716 78 residues pruned to eliminate duplicates Z: 9 5.952 1.765 0.669 0.356 0.750 0.375 CB 1.113 9 residues pruned to eliminate duplicates Z: 81 60.318 2.271 0.810 0.617 0.913 0.613 CB 1.610 81 residues pruned to eliminate duplicates Z: 32 38.934 2.314 0.812 0.570 0.935 0.613 CB 1.666 32 residues pruned to eliminate duplicates Z: 10 8.491 1.894 0.062 0.596 0.889 0.444 N 1.444 Z: 12 14.364 2.031 0.639 0.860 0.727 0.545 CA 1.315 12 residues pruned to eliminate duplicates Z: 10 9.473 1.909 -0.163 0.808 1.000 0.778 CB 1.511 7 residues pruned to eliminate duplicates Z: 12 19.172 2.026 0.543 0.873 0.909 0.727 CB 1.481 12 residues pruned to eliminate duplicates Z: 10 15.763 1.991 0.381 0.869 1.000 0.778 CA 1.396 10 residues pruned to eliminate duplicates Z: 13 22.522 1.922 0.733 0.851 1.000 0.500 CB 1.444 13 residues pruned to eliminate duplicates Z: 13 7.552 1.726 0.334 0.416 0.833 0.583 CB 1.240 Z: 22 50.141 2.351 0.934 0.921 0.952 0.286 CB 1.778 22 residues pruned to eliminate duplicates Z: 29 24.072 2.024 0.842 0.405 0.857 0.429 CB 1.572 29 residues pruned to eliminate duplicates Z: 67 57.365 2.323 0.969 0.490 0.909 0.606 CB 1.715 67 residues pruned to eliminate duplicates Z: 15 10.217 1.776 0.572 0.464 0.786 0.429 CB 1.292 Z: 126 71.374 2.274 0.747 0.562 0.912 0.608 CB 1.660 126 residues pruned to eliminate duplicates Z: 10 13.551 2.081 -0.040 0.913 1.000 1.000 CB 1.600 10 residues pruned to eliminate duplicates Z: 82 58.321 2.215 0.828 0.598 0.889 0.543 CB 1.640 82 residues pruned to eliminate duplicates Z: 8 5.648 1.722 0.257 0.605 0.714 0.571 C 1.249 Z: 20 17.858 2.194 0.518 0.360 0.947 0.526 CB 1.510 20 residues pruned to eliminate duplicates Z: 80 65.681 2.313 0.895 0.610 0.949 0.620 CB 1.599 80 residues pruned to eliminate duplicates Z: 6 4.229 1.767 0.185 0.421 1.000 0.600 CA 0.981 6 residues pruned to eliminate duplicates Z: 6 3.869 1.582 0.554 0.440 0.800 0.600 CB 0.936 Z: 13 7.443 1.671 0.570 0.418 0.917 0.500 N 0.973 Z: 20 9.436 1.788 0.168 0.446 0.947 0.368 CB 1.157 9 residues pruned to eliminate duplicates Z: 9 16.405 2.005 0.566 0.904 1.000 0.750 CA 1.316 9 residues pruned to eliminate duplicates Z: 44 41.990 2.303 0.816 0.433 0.930 0.558 CB 1.764 44 residues pruned to eliminate duplicates Z: 6 5.426 2.007 -0.095 0.764 1.000 1.000 CB 1.057 5 residues pruned to eliminate duplicates Z: 25 24.725 2.079 1.022 0.451 0.833 0.583 CB 1.515 25 residues pruned to eliminate duplicates Z: 10 15.476 2.307 0.987 0.515 0.667 0.556 CA 1.664 10 residues pruned to eliminate duplicates Z: 14 19.730 2.019 0.522 0.816 1.000 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 17 25.443 2.242 0.931 0.407 0.938 0.688 CA 1.728 17 residues pruned to eliminate duplicates Z: 7 10.410 2.180 -0.185 0.803 1.000 0.833 CB 1.836 8 residues pruned to eliminate duplicates Z: 32 32.067 2.158 0.756 0.533 0.903 0.742 CB 1.629 32 residues pruned to eliminate duplicates Z: 52 42.631 2.289 0.634 0.584 0.922 0.686 CA 1.597 52 residues pruned to eliminate duplicates Z: 49 44.801 2.197 0.897 0.506 0.938 0.646 CB 1.645 49 residues pruned to eliminate duplicates Z: 107 71.530 2.284 0.799 0.585 0.934 0.509 CB 1.669 107 residues pruned to eliminate duplicates Z: 13 21.604 2.021 0.614 0.839 1.000 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 26 26.408 2.285 0.621 0.389 0.920 0.600 CA 1.743 26 residues pruned to eliminate duplicates Z: 16 20.556 2.237 0.635 0.492 0.867 0.667 CB 1.689 16 residues pruned to eliminate duplicates Z: 6 8.140 1.555 0.724 0.848 1.000 1.000 CA 1.007 6 residues pruned to eliminate duplicates Z: 15 21.322 1.970 0.801 0.485 1.000 0.786 CA 1.630 15 residues pruned to eliminate duplicates Z: 30 42.873 2.314 1.018 0.574 0.931 0.517 CB 1.705 30 residues pruned to eliminate duplicates Z: 9 6.822 1.810 0.058 0.603 1.000 0.750 CB 1.142 Z: 15 8.109 1.891 0.502 0.375 0.714 0.429 CB 1.221 15 residues pruned to eliminate duplicates Z: 11 21.008 2.164 1.376 0.537 0.800 0.700 CB 1.556 11 residues pruned to eliminate duplicates Z: 113 68.274 2.263 0.716 0.566 0.955 0.696 CB 1.631 113 residues pruned to eliminate duplicates Z: 65 50.311 2.226 0.799 0.478 0.953 0.625 CB 1.685 65 residues pruned to eliminate duplicates Z: 44 44.117 2.246 0.860 0.523 0.953 0.651 CB 1.651 44 residues pruned to eliminate duplicates Z: 32 36.915 2.226 0.904 0.591 0.935 0.613 CB 1.533 32 residues pruned to eliminate duplicates Z: 75 55.896 2.252 0.829 0.604 0.905 0.608 CB 1.579 75 residues pruned to eliminate duplicates Z: 9 17.617 2.140 0.703 0.884 0.875 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 102 69.923 2.297 0.837 0.524 0.931 0.653 CB 1.731 102 residues pruned to eliminate duplicates Z: 12 8.876 1.810 0.476 0.423 0.818 0.636 CA 1.327 12 residues pruned to eliminate duplicates Z: 9 5.150 1.838 -0.012 0.567 0.875 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 9.494 1.959 0.222 0.654 1.000 0.800 C 1.537 5 residues pruned to eliminate duplicates Z: 145 76.027 2.246 0.850 0.537 0.917 0.507 CB 1.604 168 residues pruned to eliminate duplicates Z: 32 36.905 2.244 0.847 0.573 0.903 0.548 CB 1.650 32 residues pruned to eliminate duplicates Z: 12 14.798 2.043 0.470 0.892 0.818 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 11 12.391 1.703 1.041 0.676 0.900 0.900 N 1.065 11 residues pruned to eliminate duplicates Z: 11 21.928 2.197 0.914 0.904 0.900 0.600 CB 1.305 11 residues pruned to eliminate duplicates 6 1.521 1.206 0.301 0.518 0.800 0.600 O 0.532 ? Z: 18 25.744 2.331 0.655 0.519 0.941 0.529 CB 1.687 18 residues pruned to eliminate duplicates Z: 21 26.541 2.150 0.953 0.466 0.850 0.500 CB 1.721 21 residues pruned to eliminate duplicates Z: 13 13.965 2.010 0.669 0.528 0.833 0.583 CB 1.403 Z: 10 11.073 1.831 0.423 0.763 0.889 0.667 CA 1.262 10 residues pruned to eliminate duplicates Z: 50 49.040 2.356 0.685 0.642 0.980 0.735 CA 1.578 50 residues pruned to eliminate duplicates Z: 35 26.408 1.968 0.630 0.470 0.941 0.618 CB 1.546 48 residues pruned to eliminate duplicates Z: 33 31.404 2.147 0.766 0.648 0.938 0.812 CB 1.360 33 residues pruned to eliminate duplicates Z: 13 15.380 2.027 0.478 0.569 1.000 0.750 CA 1.387 13 residues pruned to eliminate duplicates Z: 38 38.686 2.193 0.806 0.568 0.946 0.757 CB 1.589 38 residues pruned to eliminate duplicates Z: 13 7.717 1.934 0.568 0.423 0.667 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 8 5.376 1.699 0.007 0.569 1.000 0.714 CB 1.111 8 residues pruned to eliminate duplicates Z: 13 20.734 2.107 0.699 0.665 0.917 0.750 CB 1.565 13 residues pruned to eliminate duplicates Z: 41 39.730 2.163 0.883 0.491 0.900 0.575 CB 1.728 41 residues pruned to eliminate duplicates Z: 16 22.645 2.204 1.042 0.354 0.867 0.600 CB 1.755 16 residues pruned to eliminate duplicates Z: 48 39.720 2.174 0.852 0.487 0.915 0.617 CB 1.594 48 residues pruned to eliminate duplicates Z: 16 8.070 1.781 0.027 0.488 0.867 0.533 CB 1.330 14 residues pruned to eliminate duplicates Z: 101 69.023 2.288 0.810 0.582 0.930 0.530 CB 1.656 101 residues pruned to eliminate duplicates Z: 98 64.480 2.270 0.828 0.481 0.938 0.608 CB 1.715 98 residues pruned to eliminate duplicates Z: 26 23.357 2.134 0.758 0.618 0.880 0.520 CB 1.266 26 residues pruned to eliminate duplicates Z: 39 36.493 2.215 0.701 0.605 0.868 0.632 CB 1.637 39 residues pruned to eliminate duplicates Z: 14 18.917 1.929 0.737 0.788 0.846 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 11 4.394 1.558 0.387 0.301 0.800 0.500 CB 1.003 Z: 32 33.723 2.186 0.775 0.620 0.935 0.710 CB 1.490 32 residues pruned to eliminate duplicates Z: 6 4.798 1.624 0.744 0.413 0.800 0.400 CB 1.037 Z: 24 44.104 2.236 0.997 0.861 0.913 0.522 CB 1.657 24 residues pruned to eliminate duplicates 7 1.945 1.443 -0.122 0.400 0.667 0.667 CB 1.045 ? Z: 13 14.483 1.994 0.543 0.784 0.917 0.583 CB 1.155 13 residues pruned to eliminate duplicates Z: 6 6.468 1.552 0.753 0.378 1.000 0.600 N 1.210 Z: 42 34.609 2.123 0.885 0.574 0.878 0.463 CB 1.431 42 residues pruned to eliminate duplicates Z: 10 13.698 2.008 0.132 0.598 1.000 0.667 N 1.829 10 residues pruned to eliminate duplicates Z: 13 18.760 1.998 0.508 0.829 1.000 0.750 CA 1.353 13 residues pruned to eliminate duplicates Z: 21 34.482 2.328 0.558 0.893 0.950 0.700 CA 1.607 21 residues pruned to eliminate duplicates Z: 38 54.884 2.280 0.976 0.717 0.919 0.351 CB 1.791 49 residues pruned to eliminate duplicates Z: 10 2.824 1.652 0.002 0.233 0.778 0.444 CB 0.998 Z: 21 37.631 2.309 0.667 0.905 0.950 0.900 CA 1.638 21 residues pruned to eliminate duplicates Z: 10 5.680 1.801 0.475 0.322 0.778 0.333 CB 1.114 Z: 6 6.476 1.865 0.108 0.530 1.000 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 6 7.434 1.801 0.478 0.450 1.000 0.200 CB 1.315 Z: 11 7.092 1.912 -0.215 0.748 1.000 0.900 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 3.338 1.871 -0.109 0.585 0.800 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 80 54.624 2.220 0.840 0.517 0.949 0.684 CB 1.558 80 residues pruned to eliminate duplicates Z: 9 7.436 2.012 -0.197 0.650 0.875 0.750 C 1.618 9 residues pruned to eliminate duplicates Z: 13 17.588 1.980 1.034 0.467 0.833 0.750 CB 1.565 13 residues pruned to eliminate duplicates Z: 10 10.206 1.945 0.878 0.461 0.778 0.444 N 1.246 10 residues pruned to eliminate duplicates Z: 16 21.788 2.203 0.673 0.484 0.867 0.667 CA 1.789 16 residues pruned to eliminate duplicates Z: 66 59.889 2.315 0.981 0.519 0.908 0.631 CA 1.751 66 residues pruned to eliminate duplicates Z: 50 43.408 2.217 0.900 0.501 0.898 0.633 CB 1.638 50 residues pruned to eliminate duplicates Z: 12 12.740 2.155 0.477 0.374 1.000 0.455 CB 1.381 12 residues pruned to eliminate duplicates Z: 11 4.940 1.877 -0.314 0.569 0.900 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 18 15.898 2.010 0.653 0.376 0.765 0.647 C 1.732 18 residues pruned to eliminate duplicates Z: 9 18.860 1.966 0.942 0.824 1.000 0.750 CA 1.319 9 residues pruned to eliminate duplicates Z: 7 4.414 1.905 -0.012 0.709 0.833 0.833 CB 0.950 5 residues pruned to eliminate duplicates Z: 15 23.924 2.199 0.299 0.918 1.000 0.929 CA 1.579 15 residues pruned to eliminate duplicates Z: 41 47.816 2.289 0.915 0.680 0.925 0.375 CA 1.580 41 residues pruned to eliminate duplicates Z: 9 10.317 1.973 0.150 0.781 1.000 0.875 CB 1.256 10 residues pruned to eliminate duplicates Z: 53 50.948 2.329 0.779 0.603 0.923 0.519 CA 1.675 53 residues pruned to eliminate duplicates Z: 8 9.311 1.973 -0.046 0.666 0.857 0.857 N 1.871 8 residues pruned to eliminate duplicates Z: 6 5.560 1.884 0.007 0.868 1.000 1.000 CB 0.958 6 residues pruned to eliminate duplicates Z: 22 19.048 2.126 0.173 0.928 1.000 0.952 CA 1.167 22 residues pruned to eliminate duplicates Z: 11 17.488 2.161 0.531 0.681 1.000 0.700 CA 1.415 11 residues pruned to eliminate duplicates Z: 30 30.500 2.171 0.522 0.682 0.966 0.724 CB 1.502 30 residues pruned to eliminate duplicates Z: 7 14.058 2.112 0.902 0.637 1.000 0.667 CA 1.256 7 residues pruned to eliminate duplicates Z: 66 45.745 2.248 0.643 0.500 0.923 0.631 CA 1.665 66 residues pruned to eliminate duplicates Z: 37 56.485 2.363 0.933 0.746 0.944 0.583 CA 1.752 37 residues pruned to eliminate duplicates Z: 6 4.214 1.716 -0.194 0.754 1.000 0.600 CB 1.086 4 residues pruned to eliminate duplicates Z: 11 5.914 1.857 0.613 0.331 0.800 0.400 CB 0.939 11 residues pruned to eliminate duplicates Z: 46 45.756 2.279 0.905 0.495 0.889 0.644 CA 1.777 46 residues pruned to eliminate duplicates Z: 6 4.247 1.198 0.799 0.616 0.800 0.600 C 0.987 6 residues pruned to eliminate duplicates Z: 21 27.150 2.172 0.353 0.890 0.950 0.500 CB 1.565 21 residues pruned to eliminate duplicates Z: 10 4.786 1.711 0.534 0.366 0.667 0.444 CA 1.053 Z: 17 35.864 2.326 0.640 0.888 1.000 0.750 CA 1.694 17 residues pruned to eliminate duplicates Z: 11 20.150 2.115 0.462 0.884 1.000 0.700 CA 1.489 11 residues pruned to eliminate duplicates Z: 21 42.845 2.303 0.764 0.921 1.000 0.800 CA 1.660 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.035 1.579 0.334 0.344 1.000 0.400 CA 1.015 6 residues pruned to eliminate duplicates Z: 19 7.976 1.714 0.303 0.356 0.667 0.389 N 1.475 19 residues pruned to eliminate duplicates Z: 8 13.410 2.235 -0.072 0.788 1.000 0.714 C 1.898 10 residues pruned to eliminate duplicates Z: 22 37.462 2.319 0.523 0.937 1.000 0.714 CA 1.610 22 residues pruned to eliminate duplicates Z: 24 37.638 2.158 0.659 0.911 1.000 0.739 CA 1.553 23 residues pruned to eliminate duplicates Z: 21 48.124 2.462 0.791 0.944 1.000 0.950 CA 1.689 21 residues pruned to eliminate duplicates Z: 91 63.985 2.299 0.751 0.586 0.922 0.667 CB 1.672 91 residues pruned to eliminate duplicates Z: 47 55.797 2.320 0.945 0.648 0.913 0.543 CA 1.739 47 residues pruned to eliminate duplicates Z: 124 76.402 2.286 0.799 0.558 0.951 0.585 CB 1.664 124 residues pruned to eliminate duplicates Z: 110 73.454 2.299 0.837 0.583 0.945 0.550 CB 1.628 110 residues pruned to eliminate duplicates Z: 50 55.589 2.356 0.893 0.645 0.918 0.449 CB 1.694 50 residues pruned to eliminate duplicates Z: 45 49.561 2.343 0.827 0.638 0.932 0.455 CB 1.645 45 residues pruned to eliminate duplicates Z: 112 70.840 2.284 0.823 0.565 0.937 0.586 CB 1.618 112 residues pruned to eliminate duplicates Z: 50 57.153 2.337 0.966 0.607 0.959 0.429 CB 1.673 50 residues pruned to eliminate duplicates Z: 62 50.837 2.250 0.826 0.615 0.902 0.393 CB 1.576 62 residues pruned to eliminate duplicates Z: 58 56.982 2.281 0.920 0.615 0.947 0.491 CB 1.631 58 residues pruned to eliminate duplicates Z: 79 58.879 2.271 0.791 0.583 0.923 0.551 CB 1.639 62 residues pruned to eliminate duplicates Z: 23 52.460 2.356 1.095 0.880 0.955 0.545 CB 1.720 23 residues pruned to eliminate duplicates Z: 83 64.264 2.292 0.915 0.573 0.939 0.500 CB 1.605 83 residues pruned to eliminate duplicates Z: 61 55.219 2.323 0.755 0.638 0.917 0.450 CB 1.676 61 residues pruned to eliminate duplicates Z: 81 65.644 2.304 0.894 0.595 0.938 0.562 CB 1.637 81 residues pruned to eliminate duplicates Z: 51 58.111 2.348 0.944 0.589 0.940 0.440 CA 1.759 51 residues pruned to eliminate duplicates Z: 113 65.574 2.240 0.808 0.532 0.929 0.589 CB 1.596 113 residues pruned to eliminate duplicates Z: 107 80.277 2.309 0.910 0.582 0.962 0.575 CB 1.698 107 residues pruned to eliminate duplicates Z: 113 74.522 2.302 0.869 0.570 0.929 0.545 CB 1.647 113 residues pruned to eliminate duplicates Z: 48 57.477 2.396 0.892 0.632 0.936 0.553 CB 1.745 48 residues pruned to eliminate duplicates Z: 80 66.185 2.326 0.887 0.617 0.911 0.608 CB 1.667 80 residues pruned to eliminate duplicates Z: 50 52.842 2.331 0.886 0.604 0.898 0.469 CA 1.732 50 residues pruned to eliminate duplicates Z: 75 63.944 2.321 0.886 0.598 0.919 0.405 CB 1.683 75 residues pruned to eliminate duplicates Z: 51 54.173 2.326 0.836 0.605 0.940 0.400 CB 1.727 51 residues pruned to eliminate duplicates Z: 105 76.236 2.314 0.914 0.585 0.923 0.577 CB 1.686 105 residues pruned to eliminate duplicates Z: 101 71.112 2.290 0.870 0.596 0.940 0.530 CB 1.612 101 residues pruned to eliminate duplicates Z: 49 59.252 2.346 0.956 0.620 0.938 0.500 CA 1.775 49 residues pruned to eliminate duplicates Z: 77 66.161 2.318 0.875 0.635 0.934 0.474 CB 1.646 65 residues pruned to eliminate duplicates Z: 6 5.168 1.503 0.525 0.402 1.000 0.400 C 1.118 6 residues pruned to eliminate duplicates Z: 60 41.608 2.214 0.724 0.500 0.898 0.593 CB 1.580 60 residues pruned to eliminate duplicates Z: 32 40.299 2.302 0.919 0.558 0.903 0.548 CB 1.715 32 residues pruned to eliminate duplicates Z: 47 55.710 2.373 0.882 0.627 0.935 0.435 CB 1.745 47 residues pruned to eliminate duplicates Z: 57 48.431 2.273 0.771 0.587 0.911 0.536 CB 1.624 57 residues pruned to eliminate duplicates Z: 81 63.732 2.308 0.805 0.599 0.938 0.663 CB 1.659 81 residues pruned to eliminate duplicates Z: 14 12.966 2.092 0.546 0.458 0.769 0.615 CB 1.510 14 residues pruned to eliminate duplicates Z: 41 49.322 2.344 0.908 0.600 0.925 0.600 CB 1.715 41 residues pruned to eliminate duplicates Z: 12 10.319 2.101 0.704 0.309 0.818 0.364 CB 1.312 12 residues pruned to eliminate duplicates Z: 15 11.491 2.024 0.815 0.239 0.786 0.643 CA 1.440 15 residues pruned to eliminate duplicates Z: 12 7.816 2.081 0.524 0.310 0.727 0.364 CB 1.261 12 residues pruned to eliminate duplicates Z: 50 58.638 2.358 0.844 0.630 0.980 0.510 CA 1.740 50 residues pruned to eliminate duplicates Z: 9 12.350 2.199 0.593 0.405 1.000 0.750 CB 1.378 9 residues pruned to eliminate duplicates Z: 11 14.418 2.134 0.636 0.461 0.900 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 59 48.203 2.252 0.792 0.522 0.948 0.638 CB 1.617 59 residues pruned to eliminate duplicates Z: 93 69.439 2.301 0.876 0.586 0.935 0.489 CB 1.652 93 residues pruned to eliminate duplicates Z: 57 45.259 2.247 0.834 0.519 0.893 0.536 CB 1.613 57 residues pruned to eliminate duplicates Z: 100 71.817 2.241 0.956 0.575 0.929 0.515 CB 1.648 100 residues pruned to eliminate duplicates Z: 32 40.945 2.231 0.979 0.621 0.935 0.548 CB 1.588 32 residues pruned to eliminate duplicates Z: 13 20.533 2.051 1.117 0.801 0.833 0.167 CB 1.260 13 residues pruned to eliminate duplicates Z: 103 57.688 2.203 0.834 0.496 0.892 0.559 CB 1.590 87 residues pruned to eliminate duplicates Z: 12 23.079 2.177 0.918 0.864 0.909 0.455 CB 1.344 12 residues pruned to eliminate duplicates Z: 55 46.150 2.221 0.800 0.540 0.963 0.685 CB 1.570 55 residues pruned to eliminate duplicates Z: 77 55.685 2.224 0.875 0.546 0.908 0.684 CB 1.613 77 residues pruned to eliminate duplicates Z: 31 41.968 2.281 1.042 0.590 0.967 0.633 CB 1.561 31 residues pruned to eliminate duplicates Z: 70 63.004 2.311 0.927 0.578 0.957 0.594 CB 1.652 58 residues pruned to eliminate duplicates Z: 13 19.740 2.166 0.806 0.750 0.917 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 106 77.756 2.308 0.903 0.579 0.962 0.514 CB 1.664 106 residues pruned to eliminate duplicates Z: 80 69.925 2.334 0.912 0.594 0.962 0.494 CB 1.675 80 residues pruned to eliminate duplicates Z: 23 27.410 2.201 1.002 0.414 0.864 0.682 CB 1.679 23 residues pruned to eliminate duplicates Z: 80 64.566 2.311 0.855 0.597 0.937 0.506 CB 1.649 70 residues pruned to eliminate duplicates Z: 6 8.208 1.957 0.463 0.546 1.000 0.800 CB 1.226 Z: 6 7.522 1.781 0.552 0.608 1.000 0.600 CA 1.098 12 residues pruned to eliminate duplicates Z: 96 68.364 2.263 0.911 0.582 0.895 0.505 CB 1.675 95 residues pruned to eliminate duplicates Z: 8 11.780 1.997 0.732 0.463 1.000 0.429 CA 1.336 8 residues pruned to eliminate duplicates Z: 105 79.164 2.335 0.889 0.606 0.933 0.663 CB 1.706 105 residues pruned to eliminate duplicates Z: 53 46.893 2.222 0.874 0.541 0.923 0.673 CB 1.625 53 residues pruned to eliminate duplicates Z: 76 55.517 2.218 0.836 0.537 0.947 0.693 CB 1.603 76 residues pruned to eliminate duplicates Z: 54 41.761 2.225 0.904 0.461 0.887 0.585 CB 1.589 54 residues pruned to eliminate duplicates Z: 32 33.853 2.219 0.714 0.571 0.968 0.677 CB 1.543 32 residues pruned to eliminate duplicates Z: 33 39.179 2.250 0.899 0.601 0.906 0.594 CB 1.625 33 residues pruned to eliminate duplicates Z: 76 43.169 2.143 0.668 0.459 0.947 0.560 CB 1.536 76 residues pruned to eliminate duplicates Z: 104 74.623 2.310 0.940 0.576 0.913 0.544 CB 1.672 105 residues pruned to eliminate duplicates Z: 6 5.874 1.780 0.515 0.393 0.800 0.000 CB 1.363 6 residues pruned to eliminate duplicates Z: 106 77.484 2.316 0.894 0.595 0.943 0.562 CB 1.669 106 residues pruned to eliminate duplicates Z: 45 40.464 2.245 0.778 0.588 0.909 0.636 CB 1.545 45 residues pruned to eliminate duplicates Z: 68 49.431 2.281 0.738 0.520 0.910 0.582 CB 1.641 68 residues pruned to eliminate duplicates Z: 78 52.288 2.207 0.767 0.530 0.948 0.636 CB 1.565 78 residues pruned to eliminate duplicates Z: 61 45.569 2.192 0.855 0.560 0.900 0.650 CB 1.517 61 residues pruned to eliminate duplicates Z: 30 29.521 2.160 0.740 0.492 0.897 0.621 CB 1.641 30 residues pruned to eliminate duplicates Z: 53 45.234 2.242 0.823 0.519 0.942 0.615 CB 1.599 53 residues pruned to eliminate duplicates Z: 42 39.593 2.235 0.860 0.599 0.878 0.610 CB 1.542 42 residues pruned to eliminate duplicates Z: 26 37.530 2.205 0.847 0.583 1.000 0.760 CA 1.701 26 residues pruned to eliminate duplicates Z: 47 43.830 2.266 0.744 0.571 0.935 0.630 CB 1.633 47 residues pruned to eliminate duplicates Z: 127 80.408 2.252 0.892 0.588 0.944 0.619 CB 1.636 127 residues pruned to eliminate duplicates Z: 30 35.024 2.183 0.873 0.538 0.931 0.724 CB 1.646 30 residues pruned to eliminate duplicates Z: 108 77.930 2.309 0.933 0.590 0.935 0.579 CB 1.657 108 residues pruned to eliminate duplicates Z: 113 71.917 2.279 0.877 0.580 0.911 0.580 CB 1.614 113 residues pruned to eliminate duplicates Z: 26 38.660 2.292 1.126 0.519 0.960 0.680 CB 1.622 26 residues pruned to eliminate duplicates Z: 48 37.255 2.100 0.826 0.478 0.894 0.617 CB 1.622 48 residues pruned to eliminate duplicates Z: 34 29.766 2.094 0.772 0.478 0.939 0.697 CB 1.520 34 residues pruned to eliminate duplicates Z: 75 52.723 2.228 0.867 0.511 0.946 0.608 CB 1.541 75 residues pruned to eliminate duplicates Z: 107 71.176 2.280 0.818 0.598 0.943 0.585 CB 1.609 107 residues pruned to eliminate duplicates Z: 111 78.282 2.298 0.888 0.604 0.945 0.636 CB 1.647 111 residues pruned to eliminate duplicates Z: 28 40.546 2.324 1.055 0.546 0.963 0.704 CB 1.622 28 residues pruned to eliminate duplicates Z: 31 23.927 1.996 0.740 0.407 0.867 0.500 CB 1.599 31 residues pruned to eliminate duplicates Z: 41 18.560 1.946 0.532 0.357 0.850 0.475 CB 1.351 41 residues pruned to eliminate duplicates Z: 36 20.588 1.941 0.670 0.384 0.886 0.457 CB 1.371 36 residues pruned to eliminate duplicates Z: 87 55.040 2.214 0.769 0.498 0.953 0.674 CB 1.593 87 residues pruned to eliminate duplicates Z: 106 72.772 2.285 0.950 0.591 0.924 0.533 CB 1.582 106 residues pruned to eliminate duplicates Z: 26 32.867 2.304 0.794 0.487 0.960 0.600 CB 1.679 26 residues pruned to eliminate duplicates Z: 57 36.144 2.223 0.637 0.491 0.911 0.554 CA 1.471 57 residues pruned to eliminate duplicates Z: 98 60.291 2.230 0.799 0.546 0.918 0.608 CB 1.591 98 residues pruned to eliminate duplicates Z: 53 50.423 2.304 0.749 0.613 0.981 0.615 CB 1.589 53 residues pruned to eliminate duplicates Z: 22 27.578 2.239 0.804 0.667 0.857 0.619 CA 1.489 22 residues pruned to eliminate duplicates Z: 21 29.440 2.333 0.709 0.680 0.900 0.750 CA 1.554 21 residues pruned to eliminate duplicates Z: 53 45.094 2.331 0.596 0.609 0.942 0.558 CA 1.609 53 residues pruned to eliminate duplicates Z: 28 26.959 2.167 0.715 0.546 0.889 0.593 CB 1.500 28 residues pruned to eliminate duplicates Z: 85 62.269 2.275 0.827 0.561 0.952 0.655 CB 1.618 85 residues pruned to eliminate duplicates Z: 52 47.400 2.308 0.684 0.588 0.980 0.529 CA 1.601 52 residues pruned to eliminate duplicates Z: 82 62.546 2.319 0.795 0.599 0.938 0.617 CA 1.620 82 residues pruned to eliminate duplicates Z: 17 39.537 2.470 0.944 0.835 0.938 0.438 CA 1.645 17 residues pruned to eliminate duplicates Z: 55 45.083 2.295 0.649 0.521 0.963 0.481 CA 1.649 55 residues pruned to eliminate duplicates Z: 93 73.394 2.292 0.869 0.609 0.978 0.587 CB 1.647 93 residues pruned to eliminate duplicates Z: 85 62.286 2.305 0.808 0.581 0.905 0.595 CB 1.667 85 residues pruned to eliminate duplicates Z: 82 64.263 2.333 0.826 0.584 0.926 0.506 CB 1.671 82 residues pruned to eliminate duplicates Z: 20 35.195 2.370 0.910 0.758 0.895 0.421 CA 1.585 20 residues pruned to eliminate duplicates Z: 76 54.487 2.237 0.809 0.561 0.920 0.560 CB 1.592 76 residues pruned to eliminate duplicates Z: 53 51.009 2.317 0.853 0.608 0.904 0.500 CA 1.645 53 residues pruned to eliminate duplicates Z: 49 49.257 2.270 0.809 0.598 0.979 0.312 CA 1.609 49 residues pruned to eliminate duplicates Z: 49 38.660 2.214 0.833 0.494 0.875 0.521 CA 1.581 49 residues pruned to eliminate duplicates Z: 50 54.535 2.341 0.865 0.606 0.980 0.449 CB 1.647 50 residues pruned to eliminate duplicates Z: 79 61.210 2.283 0.873 0.572 0.923 0.577 CB 1.639 79 residues pruned to eliminate duplicates Z: 75 54.809 2.286 0.742 0.613 0.865 0.608 CB 1.662 75 residues pruned to eliminate duplicates Z: 86 63.867 2.289 0.823 0.561 0.941 0.471 CB 1.663 86 residues pruned to eliminate duplicates Z: 114 71.917 2.275 0.872 0.530 0.920 0.584 CB 1.676 114 residues pruned to eliminate duplicates Z: 74 48.585 2.233 0.764 0.564 0.849 0.370 CB 1.597 74 residues pruned to eliminate duplicates Z: 36 37.752 2.338 0.724 0.542 0.914 0.400 CB 1.661 36 residues pruned to eliminate duplicates Z: 82 64.653 2.326 0.808 0.568 0.951 0.457 CB 1.683 82 residues pruned to eliminate duplicates Z: 127 75.717 2.278 0.863 0.541 0.913 0.556 CB 1.673 127 residues pruned to eliminate duplicates Z: 84 68.339 2.314 0.903 0.587 0.928 0.602 CB 1.689 84 residues pruned to eliminate duplicates Z: 27 34.618 2.291 0.751 0.500 0.962 0.692 CA 1.760 27 residues pruned to eliminate duplicates Z: 62 41.295 2.243 0.695 0.455 0.885 0.607 CA 1.644 62 residues pruned to eliminate duplicates Z: 58 50.439 2.295 0.798 0.502 0.930 0.632 CA 1.738 58 residues pruned to eliminate duplicates Z: 53 44.670 2.300 0.757 0.597 0.885 0.442 CB 1.579 53 residues pruned to eliminate duplicates Z: 30 27.199 2.252 0.781 0.385 0.897 0.483 CB 1.586 30 residues pruned to eliminate duplicates Z: 128 82.264 2.315 0.895 0.529 0.937 0.575 CB 1.726 128 residues pruned to eliminate duplicates Z: 40 33.185 2.156 0.632 0.480 0.974 0.513 CA 1.582 40 residues pruned to eliminate duplicates Z: 40 20.525 2.036 0.586 0.313 0.872 0.487 CB 1.437 40 residues pruned to eliminate duplicates Z: 28 28.712 2.317 0.665 0.396 0.926 0.481 CB 1.726 28 residues pruned to eliminate duplicates Z: 52 45.404 2.298 0.802 0.605 0.843 0.431 CB 1.648 52 residues pruned to eliminate duplicates Z: 27 29.807 2.340 0.610 0.464 0.923 0.538 CB 1.743 27 residues pruned to eliminate duplicates Z: 87 65.333 2.272 0.941 0.573 0.919 0.605 CB 1.621 87 residues pruned to eliminate duplicates Z: 103 74.497 2.316 0.903 0.510 0.961 0.647 CB 1.725 103 residues pruned to eliminate duplicates Z: 15 16.609 2.007 0.757 0.470 0.929 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 53 48.465 2.323 0.715 0.631 0.923 0.558 CB 1.616 53 residues pruned to eliminate duplicates Z: 28 33.767 2.308 0.675 0.463 1.000 0.593 CB 1.746 28 residues pruned to eliminate duplicates Z: 57 35.399 2.214 0.705 0.449 0.804 0.518 CA 1.643 57 residues pruned to eliminate duplicates Z: 55 50.958 2.296 0.806 0.582 0.981 0.500 CA 1.574 55 residues pruned to eliminate duplicates Z: 75 53.707 2.302 0.795 0.592 0.851 0.581 CB 1.626 75 residues pruned to eliminate duplicates Z: 60 48.693 2.291 0.815 0.494 0.915 0.610 CB 1.675 60 residues pruned to eliminate duplicates Z: 47 48.540 2.297 0.864 0.581 0.891 0.587 CB 1.734 47 residues pruned to eliminate duplicates Z: 57 44.496 2.330 0.587 0.498 0.946 0.661 CB 1.702 57 residues pruned to eliminate duplicates Z: 83 65.270 2.331 0.832 0.575 0.915 0.549 CB 1.717 83 residues pruned to eliminate duplicates Z: 59 42.650 2.263 0.727 0.463 0.879 0.690 CB 1.693 59 residues pruned to eliminate duplicates Z: 80 64.565 2.350 0.749 0.579 0.962 0.582 CA 1.702 80 residues pruned to eliminate duplicates Z: 32 42.178 2.289 0.937 0.601 0.903 0.677 CB 1.718 32 residues pruned to eliminate duplicates Z: 58 44.583 2.294 0.701 0.491 0.877 0.632 CB 1.741 58 residues pruned to eliminate duplicates Z: 61 45.018 2.264 0.731 0.463 0.933 0.550 CB 1.650 61 residues pruned to eliminate duplicates Z: 33 36.559 2.225 0.812 0.558 0.906 0.688 CB 1.672 33 residues pruned to eliminate duplicates Z: 59 49.068 2.279 0.875 0.489 0.914 0.569 CB 1.668 59 residues pruned to eliminate duplicates Z: 33 38.861 2.295 0.903 0.570 0.875 0.625 CB 1.680 33 residues pruned to eliminate duplicates Z: 84 66.444 2.315 0.902 0.584 0.928 0.494 CB 1.647 84 residues pruned to eliminate duplicates Z: 45 46.276 2.235 0.964 0.593 0.864 0.568 CA 1.684 45 residues pruned to eliminate duplicates Z: 120 85.301 2.323 0.896 0.567 0.950 0.555 CB 1.752 120 residues pruned to eliminate duplicates Z: 59 50.112 2.291 0.781 0.507 0.948 0.672 CA 1.689 59 residues pruned to eliminate duplicates Z: 59 50.198 2.290 0.784 0.495 0.948 0.690 CB 1.709 59 residues pruned to eliminate duplicates Z: 30 45.860 2.311 0.988 0.617 0.966 0.586 CB 1.719 30 residues pruned to eliminate duplicates Z: 68 50.079 2.197 0.935 0.455 0.881 0.552 CB 1.712 68 residues pruned to eliminate duplicates Z: 60 55.223 2.278 0.860 0.512 0.966 0.576 CA 1.735 60 residues pruned to eliminate duplicates Z: 68 61.240 2.332 0.894 0.498 0.970 0.672 CB 1.750 68 residues pruned to eliminate duplicates Z: 104 72.873 2.303 0.867 0.508 0.951 0.612 CB 1.741 104 residues pruned to eliminate duplicates Z: 58 51.408 2.316 0.798 0.509 0.965 0.649 CB 1.680 58 residues pruned to eliminate duplicates Z: 33 44.147 2.287 0.959 0.614 0.938 0.594 CB 1.668 33 residues pruned to eliminate duplicates Z: 133 74.399 2.267 0.811 0.549 0.932 0.621 CB 1.613 133 residues pruned to eliminate duplicates Z: 60 45.629 2.277 0.766 0.454 0.898 0.610 CB 1.725 60 residues pruned to eliminate duplicates Z: 68 64.703 2.314 1.022 0.511 0.940 0.701 CB 1.777 68 residues pruned to eliminate duplicates Z: 84 66.400 2.307 0.872 0.532 0.964 0.651 CB 1.696 84 residues pruned to eliminate duplicates Z: 68 56.358 2.303 0.829 0.544 0.910 0.582 CA 1.720 68 residues pruned to eliminate duplicates Z: 25 34.890 2.239 1.130 0.473 0.917 0.667 CB 1.674 25 residues pruned to eliminate duplicates Z: 23 28.504 2.276 0.936 0.413 0.909 0.500 CA 1.662 23 residues pruned to eliminate duplicates Z: 127 71.221 2.263 0.833 0.516 0.905 0.508 CB 1.664 127 residues pruned to eliminate duplicates Z: 32 40.975 2.309 0.919 0.571 0.935 0.645 CB 1.658 32 residues pruned to eliminate duplicates Z: 22 32.948 2.290 0.984 0.454 0.952 0.571 CA 1.743 22 residues pruned to eliminate duplicates Z: 30 30.606 2.201 0.864 0.498 0.897 0.517 CB 1.548 30 residues pruned to eliminate duplicates Z: 104 69.038 2.289 0.797 0.496 0.971 0.602 CB 1.710 104 residues pruned to eliminate duplicates Z: 71 59.376 2.296 0.907 0.494 0.957 0.686 CB 1.705 71 residues pruned to eliminate duplicates Z: 7 8.613 1.986 0.905 0.419 1.000 0.333 CB 1.011 7 residues pruned to eliminate duplicates Z: 49 54.180 2.281 1.114 0.500 0.938 0.542 CB 1.731 49 residues pruned to eliminate duplicates Z: 7 6.679 1.662 1.112 0.401 0.833 0.667 CA 1.035 7 residues pruned to eliminate duplicates Z: 104 63.464 2.254 0.782 0.479 0.942 0.602 CB 1.688 104 residues pruned to eliminate duplicates Z: 52 41.362 2.206 0.850 0.430 0.922 0.549 CA 1.656 52 residues pruned to eliminate duplicates Z: 51 44.397 2.233 0.858 0.432 0.940 0.620 CA 1.727 51 residues pruned to eliminate duplicates Z: 46 43.859 2.293 0.848 0.455 0.933 0.644 CB 1.732 46 residues pruned to eliminate duplicates Z: 7 9.320 1.739 1.123 0.533 0.833 0.667 CA 1.198 7 residues pruned to eliminate duplicates Z: 70 59.182 2.273 0.976 0.492 0.942 0.667 CB 1.697 70 residues pruned to eliminate duplicates Z: 104 71.984 2.303 0.921 0.501 0.932 0.602 CB 1.719 104 residues pruned to eliminate duplicates Z: 49 46.314 2.284 0.936 0.427 0.958 0.604 CB 1.702 49 residues pruned to eliminate duplicates Z: 7 10.794 2.194 0.772 0.484 1.000 0.833 CA 1.151 7 residues pruned to eliminate duplicates Z: 48 44.762 2.283 0.830 0.470 0.936 0.660 CB 1.721 48 residues pruned to eliminate duplicates Z: 46 48.242 2.332 0.837 0.485 0.956 0.578 CB 1.783 46 residues pruned to eliminate duplicates Z: 48 50.817 2.299 0.984 0.478 0.936 0.596 CB 1.775 48 residues pruned to eliminate duplicates Z: 48 43.598 2.248 0.865 0.442 0.936 0.638 CB 1.720 48 residues pruned to eliminate duplicates Z: 135 75.700 2.275 0.810 0.543 0.933 0.604 CB 1.633 135 residues pruned to eliminate duplicates Z: 30 28.014 2.134 0.872 0.370 0.862 0.552 CA 1.735 30 residues pruned to eliminate duplicates Z: 130 78.875 2.289 0.897 0.562 0.915 0.566 CB 1.647 130 residues pruned to eliminate duplicates Z: 127 75.284 2.279 0.778 0.538 0.937 0.619 CB 1.703 127 residues pruned to eliminate duplicates Z: 44 49.362 2.290 0.977 0.460 0.953 0.651 CA 1.815 44 residues pruned to eliminate duplicates Z: 6 3.199 1.677 -0.024 0.561 0.800 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 22 21.740 2.163 0.621 0.384 0.905 0.571 CB 1.692 22 residues pruned to eliminate duplicates Z: 26 25.226 2.238 0.871 0.355 0.840 0.720 CB 1.677 26 residues pruned to eliminate duplicates Z: 46 49.855 2.301 0.971 0.461 0.956 0.578 CB 1.785 46 residues pruned to eliminate duplicates Z: 83 58.359 2.243 0.828 0.519 0.927 0.573 CB 1.663 83 residues pruned to eliminate duplicates Z: 29 29.973 2.213 0.675 0.420 0.929 0.500 CA 1.789 29 residues pruned to eliminate duplicates Z: 103 64.452 2.289 0.779 0.487 0.922 0.618 CB 1.723 103 residues pruned to eliminate duplicates Z: 67 58.738 2.321 0.990 0.474 0.909 0.682 CB 1.768 67 residues pruned to eliminate duplicates Z: 15 27.031 2.368 0.854 0.467 0.929 0.643 CA 1.831 15 residues pruned to eliminate duplicates Z: 30 28.320 2.146 0.980 0.375 0.862 0.655 CA 1.640 30 residues pruned to eliminate duplicates Z: 23 19.197 2.140 0.774 0.319 0.864 0.591 CA 1.525 23 residues pruned to eliminate duplicates Z: 16 26.753 2.248 0.954 0.527 0.867 0.600 CA 1.767 16 residues pruned to eliminate duplicates Z: 31 30.139 2.183 0.764 0.434 0.867 0.700 CA 1.765 31 residues pruned to eliminate duplicates Z: 17 31.697 2.272 1.026 0.528 1.000 0.688 CA 1.674 17 residues pruned to eliminate duplicates Z: 97 64.290 2.261 0.933 0.473 0.948 0.552 CB 1.628 97 residues pruned to eliminate duplicates Z: 14 24.379 2.295 0.999 0.430 0.846 0.692 CB 1.874 14 residues pruned to eliminate duplicates Z: 16 28.675 2.215 1.050 0.444 0.933 0.667 C 1.851 16 residues pruned to eliminate duplicates Z: 22 21.429 2.242 0.593 0.408 0.905 0.619 CB 1.594 22 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 8 B: 234 CC for partial structure against native data = 39.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.605, Connect. = 0.699 for dens.mod. cycle 1 = 0.302, Contrast = 0.693, Connect. = 0.729 for dens.mod. cycle 2 = 0.302, Contrast = 0.827, Connect. = 0.763 for dens.mod. cycle 3 = 0.302, Contrast = 0.843, Connect. = 0.766 for dens.mod. cycle 4 = 0.302, Contrast = 0.859, Connect. = 0.768 for dens.mod. cycle 5 = 0.302, Contrast = 0.864, Connect. = 0.769 for dens.mod. cycle 6 = 0.302, Contrast = 0.870, Connect. = 0.771 for dens.mod. cycle 7 = 0.302, Contrast = 0.871, Connect. = 0.772 for dens.mod. cycle 8 TimeTaking 190.78