++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:50:11 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: ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.ins Phases from ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.phi Native data from ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.hkl Listing output to ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.lst Phases output to ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.phs Poly-Ala trace output to ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 28753 Reflections read from file ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.phi 28753 Reflections read from file ./2o2x-1.5-parrot-hancs/2o2x-1.5-parrot-hancs.hkl 28753 Unique data, highest resolution = 1.501 Angstroms Anisotropic scaling: intensities multiplied by 0.000389h^2 -0.000113k^2 +0.000018l^2 +0.000000kl -0.000116hl +0.000000hk 56 Reflections with d > 1.701 and 0 in range 1.701 > d > 1.501 added Density sharpening factor set to 1.50 Fourier grid = 128 x 256 x 39 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.684 = 0.300, Contrast = 0.322, Connect. = 0.779 for dens.mod. cycle 1 = 0.300, Contrast = 0.390, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.478, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 0.527, Connect. = 0.824 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.825 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.826 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.826 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.826 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1542 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.608 2.148 1.109 0.346 1.000 0.500 CB 1.605 B: 15 18.010 1.983 0.276 0.930 1.000 0.786 CB 1.330 C: 12 27.095 2.221 0.660 0.867 1.000 0.727 CB 1.621 D: 14 30.233 2.199 0.777 0.902 1.000 0.923 CB 1.531 E: 16 28.824 2.140 0.717 0.935 1.000 0.867 CB 1.411 F: 13 30.123 2.243 0.798 0.893 1.000 0.833 CB 1.548 13 residues pruned to eliminate duplicates G: 14 21.072 1.847 0.925 0.900 1.000 0.769 CB 1.174 H: 39 26.934 2.199 0.696 0.477 0.947 0.605 CB 1.266 12 residues pruned to eliminate duplicates I: 20 29.146 2.128 0.468 0.931 1.000 0.842 CB 1.496 16 residues pruned to eliminate duplicates J: 12 18.947 2.132 0.677 0.910 1.000 1.000 CB 1.133 13 residues pruned to eliminate duplicates K: 13 25.125 2.100 0.877 0.878 0.917 0.917 CB 1.457 13 residues pruned to eliminate duplicates L: 12 26.067 2.208 0.579 0.887 1.000 0.909 CB 1.625 12 residues pruned to eliminate duplicates M: 12 26.852 2.158 0.817 0.863 1.000 0.727 CB 1.515 12 residues pruned to eliminate duplicates N: 14 34.887 2.258 0.957 0.902 1.000 0.846 CB 1.561 14 residues pruned to eliminate duplicates O: 22 24.822 2.078 0.594 0.734 0.905 0.714 CB 1.466 15 residues pruned to eliminate duplicates P: 14 11.872 1.888 0.766 0.443 1.000 0.692 CB 1.048 Q: 9 10.675 2.093 0.421 0.516 0.875 0.625 CB 1.427 R: 12 21.146 2.230 0.282 0.871 1.000 0.818 CB 1.626 12 residues pruned to eliminate duplicates S: 11 11.555 1.860 0.360 0.731 0.800 0.600 CB 1.467 11 residues pruned to eliminate duplicates T: 14 31.562 2.211 0.860 0.923 1.000 1.000 CB 1.496 14 residues pruned to eliminate duplicates U: 14 32.242 2.256 0.814 0.920 1.000 0.923 CB 1.539 14 residues pruned to eliminate duplicates V: 12 24.550 2.219 0.515 0.890 1.000 0.909 CB 1.583 12 residues pruned to eliminate duplicates W: 13 15.914 1.885 0.719 0.873 0.917 0.750 CB 1.127 12 residues pruned to eliminate duplicates X: 12 16.447 2.099 0.881 0.481 1.000 0.818 CB 1.281 14 residues pruned to eliminate duplicates Y: 91 54.155 2.200 0.716 0.571 0.956 0.678 CB 1.478 51 residues pruned to eliminate duplicates Z: 11 9.867 1.827 0.544 0.480 0.900 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 12 17.356 2.106 0.645 0.899 1.000 1.000 CB 1.080 13 residues pruned to eliminate duplicates Z: 7 11.541 1.857 0.622 0.546 1.000 0.500 C 1.495 7 residues pruned to eliminate duplicates Z: 19 39.149 2.232 0.745 0.943 1.000 1.000 CB 1.642 19 residues pruned to eliminate duplicates Z: 14 31.846 2.242 0.815 0.908 1.000 0.846 CB 1.541 14 residues pruned to eliminate duplicates Z: 13 31.721 2.251 0.874 0.924 1.000 1.000 CB 1.525 13 residues pruned to eliminate duplicates Z: 14 29.728 2.218 0.819 0.907 1.000 0.769 CB 1.453 14 residues pruned to eliminate duplicates Z: 15 24.535 2.019 0.599 0.930 1.000 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 14 23.863 2.077 0.574 0.931 1.000 0.923 CB 1.415 14 residues pruned to eliminate duplicates Z: 9 18.564 2.224 0.781 0.897 1.000 1.000 CB 1.186 10 residues pruned to eliminate duplicates Z: 19 26.031 2.030 0.667 0.854 0.944 0.833 CB 1.418 19 residues pruned to eliminate duplicates Z: 20 33.350 2.133 0.605 0.929 1.000 0.947 CB 1.564 20 residues pruned to eliminate duplicates Z: 49 33.434 2.254 0.656 0.585 0.979 0.667 CB 1.217 52 residues pruned to eliminate duplicates Z: 19 38.147 2.219 0.740 0.920 1.000 0.833 CB 1.640 19 residues pruned to eliminate duplicates Z: 52 34.241 2.182 0.759 0.561 0.922 0.706 CB 1.278 53 residues pruned to eliminate duplicates Z: 14 26.933 2.190 0.607 0.903 1.000 0.846 CB 1.513 14 residues pruned to eliminate duplicates Z: 14 26.878 2.216 0.665 0.900 1.000 0.846 CB 1.443 14 residues pruned to eliminate duplicates Z: 12 18.823 2.034 0.676 0.907 1.000 1.000 CB 1.183 12 residues pruned to eliminate duplicates Z: 12 6.669 1.606 0.357 0.366 0.818 0.545 N 1.302 12 residues pruned to eliminate duplicates Z: 44 42.337 2.195 1.068 0.582 0.907 0.674 CB 1.450 43 residues pruned to eliminate duplicates Z: 20 31.398 2.135 0.585 0.900 1.000 0.947 CB 1.520 20 residues pruned to eliminate duplicates Z: 14 30.617 2.235 0.755 0.919 1.000 0.923 CB 1.526 14 residues pruned to eliminate duplicates Z: 20 27.348 2.161 0.329 0.939 1.000 0.947 CB 1.518 20 residues pruned to eliminate duplicates Z: 14 30.149 2.178 0.777 0.914 1.000 1.000 CB 1.528 14 residues pruned to eliminate duplicates Z: 25 19.693 1.958 0.515 0.670 0.875 0.708 CB 1.324 25 residues pruned to eliminate duplicates Z: 14 28.171 2.109 0.811 0.937 1.000 0.769 CB 1.424 15 residues pruned to eliminate duplicates Z: 22 24.346 2.101 0.540 0.668 0.952 0.762 CB 1.476 21 residues pruned to eliminate duplicates Z: 6 13.011 2.178 0.526 0.833 1.000 0.600 CB 1.314 6 residues pruned to eliminate duplicates Z: 28 21.523 2.227 0.552 0.551 0.926 0.704 CB 1.232 28 residues pruned to eliminate duplicates Z: 19 29.898 2.231 0.387 0.932 1.000 0.889 CB 1.590 19 residues pruned to eliminate duplicates Z: 68 51.282 2.174 0.943 0.566 0.940 0.687 CB 1.480 62 residues pruned to eliminate duplicates Z: 62 42.447 2.175 0.825 0.539 0.918 0.689 CB 1.436 59 residues pruned to eliminate duplicates Z: 6 14.662 2.178 0.592 0.861 1.000 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 20 36.789 2.138 0.762 0.933 1.000 0.947 CB 1.564 20 residues pruned to eliminate duplicates Z: 14 27.203 2.229 0.616 0.884 1.000 0.846 CB 1.514 14 residues pruned to eliminate duplicates Z: 19 32.526 2.225 0.494 0.934 1.000 1.000 CB 1.608 19 residues pruned to eliminate duplicates Z: 42 40.720 2.160 0.846 0.580 0.927 0.707 CB 1.593 42 residues pruned to eliminate duplicates Z: 38 30.632 2.133 0.586 0.642 0.946 0.649 CB 1.379 38 residues pruned to eliminate duplicates Z: 75 37.637 2.107 0.635 0.553 0.932 0.635 CB 1.294 72 residues pruned to eliminate duplicates Z: 46 40.691 2.185 0.961 0.582 0.911 0.578 CB 1.436 46 residues pruned to eliminate duplicates Z: 15 24.165 2.002 0.850 0.907 0.929 0.857 CB 1.335 15 residues pruned to eliminate duplicates Z: 14 23.719 2.093 0.743 0.923 0.923 0.923 CB 1.373 14 residues pruned to eliminate duplicates Z: 14 24.279 2.124 0.659 0.921 0.923 0.769 CB 1.457 14 residues pruned to eliminate duplicates Z: 53 32.987 2.194 0.717 0.526 0.942 0.673 CB 1.256 53 residues pruned to eliminate duplicates Z: 15 16.297 1.989 0.240 0.912 0.929 0.857 CB 1.346 15 residues pruned to eliminate duplicates Z: 14 17.785 2.030 0.218 0.919 1.000 0.769 CB 1.406 14 residues pruned to eliminate duplicates Z: 16 11.873 2.001 0.769 0.452 0.933 0.400 CB 0.975 16 residues pruned to eliminate duplicates Z: 99 55.139 2.190 0.765 0.539 0.908 0.592 CB 1.528 99 residues pruned to eliminate duplicates Z: 101 50.859 2.161 0.716 0.530 0.920 0.640 CB 1.447 101 residues pruned to eliminate duplicates Z: 15 24.462 2.008 0.779 0.922 0.929 0.786 CB 1.386 15 residues pruned to eliminate duplicates Z: 14 25.464 2.174 0.715 0.875 0.923 0.769 CB 1.493 14 residues pruned to eliminate duplicates Z: 35 33.745 2.045 0.967 0.653 0.882 0.676 CB 1.414 35 residues pruned to eliminate duplicates Z: 8 13.105 2.095 1.040 0.347 1.000 0.714 CB 1.368 9 residues pruned to eliminate duplicates Z: 21 39.233 2.050 1.014 0.898 1.000 0.750 CB 1.519 21 residues pruned to eliminate duplicates Z: 13 16.391 2.029 0.571 0.828 1.000 0.667 CB 1.118 13 residues pruned to eliminate duplicates Z: 21 26.313 2.028 0.416 0.915 1.000 0.900 CB 1.448 21 residues pruned to eliminate duplicates Z: 21 33.367 2.018 0.883 0.880 0.900 0.750 CB 1.581 21 residues pruned to eliminate duplicates Z: 16 17.247 1.898 0.314 0.855 1.000 0.800 CB 1.317 16 residues pruned to eliminate duplicates Z: 50 33.914 2.233 0.626 0.582 0.980 0.755 CB 1.260 50 residues pruned to eliminate duplicates Z: 85 53.541 2.218 0.723 0.583 0.952 0.667 CB 1.482 85 residues pruned to eliminate duplicates Z: 15 20.737 2.013 0.365 0.938 1.000 0.929 CB 1.402 15 residues pruned to eliminate duplicates Z: 24 28.864 2.116 0.726 0.683 0.913 0.783 CB 1.526 24 residues pruned to eliminate duplicates Z: 20 36.931 2.159 0.811 0.938 0.947 0.947 CB 1.591 20 residues pruned to eliminate duplicates Z: 15 22.376 1.996 0.470 0.946 1.000 0.929 CB 1.409 15 residues pruned to eliminate duplicates Z: 6 10.880 1.736 0.758 0.793 1.000 0.800 CA 1.233 6 residues pruned to eliminate duplicates Z: 17 15.441 2.070 0.800 0.324 0.875 0.562 CB 1.437 17 residues pruned to eliminate duplicates Z: 24 12.540 1.985 0.468 0.268 0.870 0.609 CB 1.344 24 residues pruned to eliminate duplicates Z: 6 7.623 1.776 0.295 0.857 1.000 1.000 CA 1.093 6 residues pruned to eliminate duplicates Z: 19 46.710 2.218 1.065 0.946 1.000 0.889 CB 1.663 19 residues pruned to eliminate duplicates Z: 19 36.673 2.112 0.929 0.941 0.944 0.889 CB 1.559 19 residues pruned to eliminate duplicates Z: 39 33.012 2.253 0.801 0.639 0.921 0.763 CB 1.259 39 residues pruned to eliminate duplicates Z: 45 39.872 2.235 0.868 0.516 0.909 0.659 CB 1.559 45 residues pruned to eliminate duplicates Z: 75 50.581 2.132 0.786 0.620 0.946 0.676 CB 1.458 75 residues pruned to eliminate duplicates Z: 20 39.187 2.075 0.952 0.919 1.000 0.789 CB 1.564 20 residues pruned to eliminate duplicates Z: 25 36.875 2.182 0.930 0.783 0.958 0.625 CB 1.453 25 residues pruned to eliminate duplicates Z: 13 12.974 2.075 0.813 0.424 0.917 0.750 CB 1.176 13 residues pruned to eliminate duplicates Z: 103 53.742 2.199 0.701 0.539 0.931 0.657 CB 1.470 103 residues pruned to eliminate duplicates Z: 8 6.656 1.802 0.290 0.427 1.000 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 35 33.056 2.205 0.723 0.699 0.882 0.706 CB 1.411 35 residues pruned to eliminate duplicates Z: 12 15.391 2.036 0.345 0.877 1.000 1.000 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 19.260 2.051 0.757 0.907 1.000 1.000 CB 1.146 12 residues pruned to eliminate duplicates Z: 97 57.332 2.196 0.828 0.535 0.927 0.667 CB 1.518 97 residues pruned to eliminate duplicates Z: 114 53.378 2.130 0.716 0.528 0.912 0.637 CB 1.467 112 residues pruned to eliminate duplicates Z: 92 56.147 2.218 0.785 0.567 0.923 0.692 CB 1.509 92 residues pruned to eliminate duplicates Z: 7 8.980 1.871 0.490 0.843 0.833 0.833 CB 1.175 7 residues pruned to eliminate duplicates Z: 25 14.865 2.074 0.712 0.295 0.875 0.333 CB 1.228 25 residues pruned to eliminate duplicates Z: 12 18.337 2.153 0.202 0.893 1.000 0.909 CB 1.533 12 residues pruned to eliminate duplicates Z: 7 6.564 1.770 0.617 0.823 0.833 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 8 8.743 2.097 -0.106 0.889 1.000 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 14 31.351 2.275 0.771 0.911 1.000 0.769 CB 1.530 14 residues pruned to eliminate duplicates Z: 21 26.444 2.146 0.494 0.747 1.000 0.800 CB 1.480 21 residues pruned to eliminate duplicates Z: 12 14.686 2.005 0.914 0.484 1.000 0.727 CB 1.172 12 residues pruned to eliminate duplicates Z: 87 54.710 2.208 0.775 0.583 0.930 0.698 CB 1.494 87 residues pruned to eliminate duplicates Z: 12 15.323 1.934 0.966 0.478 1.000 0.818 CB 1.243 12 residues pruned to eliminate duplicates Z: 19 40.106 2.099 1.013 0.949 1.000 0.778 CB 1.544 19 residues pruned to eliminate duplicates Z: 13 25.541 2.065 0.689 0.934 1.000 0.917 CB 1.474 13 residues pruned to eliminate duplicates Z: 7 6.093 1.889 0.376 0.429 0.833 0.667 CA 1.237 7 residues pruned to eliminate duplicates Z: 23 16.422 2.068 0.901 0.300 0.818 0.455 CB 1.361 23 residues pruned to eliminate duplicates Z: 6 10.559 1.641 0.633 0.858 1.000 1.000 N 1.298 6 residues pruned to eliminate duplicates Z: 14 29.925 2.248 0.602 0.931 1.000 0.846 CB 1.609 14 residues pruned to eliminate duplicates Z: 24 13.400 1.947 0.494 0.517 0.913 0.609 CB 1.035 24 residues pruned to eliminate duplicates Z: 41 31.971 2.132 0.602 0.549 0.900 0.625 CB 1.568 41 residues pruned to eliminate duplicates Z: 20 36.146 2.091 0.729 0.914 1.000 0.895 CB 1.622 20 residues pruned to eliminate duplicates Z: 13 13.374 2.011 0.823 0.455 0.917 0.750 CB 1.204 13 residues pruned to eliminate duplicates Z: 19 12.369 1.930 0.368 0.330 0.944 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 15 28.580 2.013 0.883 0.949 1.000 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 12 12.589 2.093 0.362 0.561 0.818 0.545 CB 1.534 12 residues pruned to eliminate duplicates Z: 44 34.710 2.095 0.833 0.550 0.930 0.651 CB 1.410 44 residues pruned to eliminate duplicates Z: 14 13.132 1.857 0.773 0.493 0.923 0.769 CB 1.207 14 residues pruned to eliminate duplicates Z: 6 2.592 1.366 0.869 0.306 0.600 0.400 N 0.938 6 residues pruned to eliminate duplicates Z: 74 49.246 2.149 0.654 0.635 0.959 0.712 CB 1.491 74 residues pruned to eliminate duplicates Z: 8 6.282 1.679 0.323 0.788 0.857 0.857 CB 0.967 8 residues pruned to eliminate duplicates Z: 16 7.204 1.929 0.404 0.272 0.733 0.400 CB 1.213 16 residues pruned to eliminate duplicates Z: 21 33.962 2.006 0.765 0.895 1.000 0.750 CB 1.537 21 residues pruned to eliminate duplicates Z: 98 60.024 2.214 0.822 0.557 0.948 0.670 CB 1.507 98 residues pruned to eliminate duplicates Z: 13 18.736 2.079 0.408 0.876 0.917 0.833 CB 1.465 13 residues pruned to eliminate duplicates Z: 15 7.590 1.800 0.509 0.350 0.714 0.500 CB 1.229 15 residues pruned to eliminate duplicates Z: 15 18.037 2.001 0.640 0.428 1.000 0.643 CB 1.583 15 residues pruned to eliminate duplicates Z: 13 11.866 1.945 0.566 0.385 0.917 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 21 29.252 1.946 0.725 0.886 0.950 0.600 CB 1.481 21 residues pruned to eliminate duplicates Z: 19 10.153 1.893 0.874 0.343 0.889 0.278 CB 0.900 19 residues pruned to eliminate duplicates Z: 10 12.620 1.902 0.781 0.437 0.889 0.444 CB 1.491 10 residues pruned to eliminate duplicates Z: 41 39.125 2.055 0.805 0.638 0.975 0.775 CB 1.502 41 residues pruned to eliminate duplicates Z: 14 26.913 2.052 0.800 0.893 1.000 0.846 CB 1.451 14 residues pruned to eliminate duplicates Z: 14 21.005 2.044 0.727 0.847 1.000 0.769 CB 1.225 14 residues pruned to eliminate duplicates Z: 11 11.851 1.968 0.543 0.536 0.900 0.500 CB 1.323 11 residues pruned to eliminate duplicates Z: 50 36.814 2.181 0.834 0.593 0.939 0.633 CB 1.282 50 residues pruned to eliminate duplicates Z: 13 22.648 1.995 0.527 0.911 1.000 0.833 CB 1.521 13 residues pruned to eliminate duplicates Z: 14 27.915 2.136 0.606 0.895 1.000 0.692 CB 1.618 14 residues pruned to eliminate duplicates Z: 17 27.109 2.127 0.453 0.929 1.000 1.000 CB 1.534 17 residues pruned to eliminate duplicates Z: 12 23.484 2.177 0.480 0.843 1.000 0.909 C 1.637 12 residues pruned to eliminate duplicates Z: 13 22.650 2.109 0.963 0.845 1.000 0.750 CB 1.174 13 residues pruned to eliminate duplicates Z: 30 21.684 2.126 0.589 0.515 0.966 0.621 CB 1.216 30 residues pruned to eliminate duplicates Z: 13 19.181 2.095 0.236 0.915 1.000 0.917 CB 1.511 13 residues pruned to eliminate duplicates Z: 13 11.212 1.887 0.481 0.472 0.833 0.583 CB 1.430 13 residues pruned to eliminate duplicates Z: 10 4.016 1.677 0.209 0.376 0.778 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 7 2.877 1.412 -0.002 0.603 0.833 0.667 C 0.907 7 residues pruned to eliminate duplicates Z: 46 41.247 2.161 0.865 0.533 0.956 0.689 CB 1.545 46 residues pruned to eliminate duplicates Z: 27 30.115 2.131 0.887 0.703 0.923 0.577 CB 1.323 27 residues pruned to eliminate duplicates Z: 21 23.134 2.224 0.744 0.587 0.950 0.750 CB 1.291 21 residues pruned to eliminate duplicates Z: 100 59.179 2.162 0.806 0.566 0.980 0.727 CB 1.458 100 residues pruned to eliminate duplicates Z: 12 15.160 1.948 0.652 0.889 1.000 1.000 CB 1.023 12 residues pruned to eliminate duplicates Z: 12 16.726 1.991 0.408 0.800 1.000 0.545 CB 1.384 12 residues pruned to eliminate duplicates 6 1.080 0.946 0.308 0.747 1.000 0.800 CB 0.313 ? Z: 9 3.811 1.580 0.636 0.229 0.625 0.500 C 1.145 4 residues pruned to eliminate duplicates Z: 12 22.591 2.139 0.670 0.849 1.000 0.909 CB 1.414 12 residues pruned to eliminate duplicates Z: 75 62.091 2.205 0.971 0.643 0.959 0.757 CB 1.515 75 residues pruned to eliminate duplicates Z: 29 37.808 2.136 0.798 0.667 0.964 0.786 CB 1.653 29 residues pruned to eliminate duplicates Z: 99 48.207 2.145 0.695 0.529 0.908 0.622 CB 1.432 99 residues pruned to eliminate duplicates Z: 91 50.602 2.179 0.677 0.566 0.922 0.678 CB 1.485 91 residues pruned to eliminate duplicates Z: 15 23.443 2.027 0.542 0.927 1.000 0.786 CB 1.405 15 residues pruned to eliminate duplicates Z: 11 6.340 1.487 0.525 0.309 0.800 0.500 C 1.366 11 residues pruned to eliminate duplicates Z: 9 8.450 1.673 0.711 0.516 0.875 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 42 40.988 2.182 0.816 0.591 0.976 0.780 CB 1.518 42 residues pruned to eliminate duplicates Z: 69 46.394 2.179 0.587 0.646 0.941 0.647 CB 1.509 69 residues pruned to eliminate duplicates Z: 34 45.938 2.148 1.164 0.692 0.939 0.667 CB 1.536 34 residues pruned to eliminate duplicates Z: 13 29.649 2.034 0.879 0.912 1.000 0.833 CB 1.586 13 residues pruned to eliminate duplicates Z: 39 24.275 2.034 0.615 0.550 0.895 0.553 CB 1.277 39 residues pruned to eliminate duplicates Z: 9 7.998 1.845 0.783 0.317 0.875 0.750 CB 1.202 9 residues pruned to eliminate duplicates Z: 37 43.038 2.220 0.951 0.598 0.972 0.611 CB 1.551 37 residues pruned to eliminate duplicates Z: 16 16.607 2.274 0.426 0.608 0.933 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 47 33.037 2.174 0.668 0.457 0.891 0.543 CB 1.576 47 residues pruned to eliminate duplicates Z: 29 28.293 2.155 0.698 0.584 0.964 0.786 CB 1.398 29 residues pruned to eliminate duplicates Z: 45 34.208 2.238 0.754 0.607 0.955 0.795 CB 1.243 48 residues pruned to eliminate duplicates Z: 13 29.252 2.005 1.048 0.893 1.000 0.750 C 1.477 13 residues pruned to eliminate duplicates Z: 14 17.688 2.187 0.868 0.554 0.923 0.538 CB 1.234 14 residues pruned to eliminate duplicates Z: 10 7.994 1.585 0.980 0.250 1.000 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 8 8.456 1.639 0.479 0.523 1.000 0.714 CB 1.289 7 residues pruned to eliminate duplicates Z: 18 26.028 2.179 0.694 0.587 1.000 0.647 CB 1.573 18 residues pruned to eliminate duplicates Z: 7 5.179 1.637 0.421 0.412 0.833 0.833 CB 1.195 6 residues pruned to eliminate duplicates Z: 14 23.061 2.113 0.593 0.907 1.000 0.846 CB 1.351 14 residues pruned to eliminate duplicates Z: 52 29.561 2.133 0.706 0.547 0.922 0.686 CB 1.179 52 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 12 B: 114 C: 25 D: 46 CC for partial structure against native data = 42.79 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.351, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.484, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.497, Connect. = 0.818 for dens.mod. cycle 4 = 0.300, Contrast = 0.511, Connect. = 0.820 for dens.mod. cycle 5 = 0.300, Contrast = 0.521, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.537, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1606 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.026 2.095 0.283 0.913 0.929 0.786 CB 1.518 B: 103 60.014 2.226 0.727 0.523 0.912 0.598 CB 1.657 C: 57 47.152 2.240 0.671 0.614 0.946 0.661 CB 1.596 57 residues pruned to eliminate duplicates D: 21 24.539 2.126 0.299 0.906 0.900 0.850 CB 1.569 21 residues pruned to eliminate duplicates E: 12 20.888 2.167 0.593 0.870 0.909 0.909 CB 1.465 F: 14 30.628 2.247 0.673 0.904 1.000 1.000 CB 1.609 14 residues pruned to eliminate duplicates G: 13 17.262 2.149 0.747 0.420 1.000 0.583 CB 1.442 H: 78 56.093 2.274 0.621 0.612 0.948 0.649 CB 1.645 78 residues pruned to eliminate duplicates I: 10 23.981 2.299 0.469 0.922 1.000 1.000 C 1.665 12 residues pruned to eliminate duplicates J: 19 29.827 2.169 0.506 0.927 0.944 0.889 CB 1.596 19 residues pruned to eliminate duplicates K: 14 29.988 2.282 0.545 0.903 1.000 0.923 CB 1.683 14 residues pruned to eliminate duplicates L: 20 35.621 2.221 0.561 0.940 1.000 0.947 CB 1.637 20 residues pruned to eliminate duplicates M: 14 35.099 2.320 0.695 0.914 1.000 0.923 CB 1.751 14 residues pruned to eliminate duplicates N: 13 18.270 2.221 0.055 0.940 1.000 0.833 CB 1.564 13 residues pruned to eliminate duplicates O: 21 28.016 2.089 0.446 0.857 0.950 0.850 CB 1.608 21 residues pruned to eliminate duplicates P: 13 26.559 2.274 0.471 0.900 1.000 0.917 CB 1.636 13 residues pruned to eliminate duplicates Q: 13 19.567 2.216 0.549 0.858 1.000 1.000 CB 1.212 R: 10 27.152 2.342 0.583 0.928 1.000 0.889 C 1.710 10 residues pruned to eliminate duplicates S: 15 16.721 2.017 0.442 0.854 1.000 0.857 CB 1.135 15 residues pruned to eliminate duplicates T: 16 21.093 1.987 0.321 0.922 1.000 0.800 CB 1.459 15 residues pruned to eliminate duplicates U: 20 37.776 2.209 0.628 0.890 1.000 0.789 CB 1.733 20 residues pruned to eliminate duplicates V: 19 40.017 2.170 0.778 0.957 1.000 0.778 CB 1.677 19 residues pruned to eliminate duplicates W: 14 29.865 2.251 0.690 0.896 1.000 0.769 CB 1.560 14 residues pruned to eliminate duplicates X: 14 31.204 2.275 0.567 0.916 1.000 0.846 CB 1.714 14 residues pruned to eliminate duplicates Y: 14 27.065 2.259 0.440 0.901 1.000 0.846 CB 1.647 14 residues pruned to eliminate duplicates Z: 61 32.178 2.211 0.522 0.490 0.933 0.650 CB 1.336 23 residues pruned to eliminate duplicates Z: 21 25.281 2.144 0.226 0.895 0.950 0.950 CB 1.622 21 residues pruned to eliminate duplicates Z: 7 7.421 1.486 0.639 0.766 1.000 0.667 CB 0.983 7 residues pruned to eliminate duplicates Z: 27 20.181 2.049 0.748 0.333 0.885 0.538 CB 1.499 40 residues pruned to eliminate duplicates Z: 14 33.462 2.288 0.700 0.886 1.000 0.846 CB 1.721 14 residues pruned to eliminate duplicates Z: 28 11.787 1.846 0.362 0.295 0.852 0.481 CB 1.332 16 residues pruned to eliminate duplicates Z: 15 9.634 1.879 0.164 0.502 0.786 0.643 CB 1.496 15 residues pruned to eliminate duplicates Z: 12 17.752 2.192 0.240 0.868 1.000 0.818 CB 1.440 12 residues pruned to eliminate duplicates Z: 14 31.275 2.308 0.526 0.914 1.000 0.923 CB 1.741 14 residues pruned to eliminate duplicates Z: 13 20.460 2.219 0.603 0.857 1.000 0.917 CB 1.224 13 residues pruned to eliminate duplicates Z: 14 33.942 2.274 0.791 0.876 1.000 0.923 CB 1.679 14 residues pruned to eliminate duplicates Z: 15 17.738 2.066 0.059 0.916 1.000 0.857 CB 1.530 15 residues pruned to eliminate duplicates Z: 12 19.980 2.216 0.162 0.871 1.000 0.818 CB 1.706 12 residues pruned to eliminate duplicates Z: 15 31.357 2.103 0.744 0.943 1.000 0.857 CB 1.584 16 residues pruned to eliminate duplicates Z: 14 31.059 2.233 0.746 0.915 1.000 0.923 CB 1.561 14 residues pruned to eliminate duplicates Z: 9 8.649 1.799 0.628 0.327 0.875 0.625 C 1.442 9 residues pruned to eliminate duplicates Z: 49 35.574 2.305 0.594 0.597 0.917 0.708 CB 1.390 58 residues pruned to eliminate duplicates Z: 42 43.636 2.256 0.876 0.584 0.927 0.610 CB 1.603 41 residues pruned to eliminate duplicates Z: 42 44.361 2.271 0.742 0.615 0.927 0.634 CB 1.695 37 residues pruned to eliminate duplicates Z: 45 47.776 2.290 0.736 0.536 0.977 0.773 CB 1.789 45 residues pruned to eliminate duplicates Z: 15 29.979 2.112 0.901 0.920 0.929 0.857 CB 1.514 15 residues pruned to eliminate duplicates Z: 15 16.540 2.099 0.021 0.910 0.929 0.929 CB 1.576 15 residues pruned to eliminate duplicates Z: 65 37.008 2.208 0.508 0.451 0.875 0.594 CB 1.670 65 residues pruned to eliminate duplicates Z: 13 18.121 2.074 0.551 0.895 0.917 0.917 CB 1.272 13 residues pruned to eliminate duplicates Z: 13 18.915 2.071 0.261 0.868 1.000 0.833 CB 1.529 13 residues pruned to eliminate duplicates Z: 62 42.981 2.225 0.594 0.604 0.967 0.689 CB 1.453 55 residues pruned to eliminate duplicates Z: 15 25.101 2.232 0.361 0.930 1.000 0.786 CB 1.544 15 residues pruned to eliminate duplicates Z: 6 7.347 1.958 -0.114 0.803 1.000 0.600 CA 1.454 6 residues pruned to eliminate duplicates Z: 20 38.443 2.226 0.633 0.932 1.000 0.895 CB 1.695 20 residues pruned to eliminate duplicates Z: 21 43.000 2.126 0.854 0.943 1.000 0.800 CB 1.691 21 residues pruned to eliminate duplicates Z: 6 9.058 1.778 0.303 0.851 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 20 42.360 2.198 0.978 0.895 0.947 0.895 CB 1.690 20 residues pruned to eliminate duplicates Z: 15 16.367 1.936 0.238 0.838 0.929 0.857 CB 1.469 15 residues pruned to eliminate duplicates Z: 15 22.422 2.095 0.252 0.938 1.000 0.786 CB 1.589 15 residues pruned to eliminate duplicates Z: 22 16.695 2.139 0.380 0.387 0.905 0.571 CB 1.538 22 residues pruned to eliminate duplicates Z: 62 38.955 2.203 0.553 0.577 0.918 0.672 CB 1.474 62 residues pruned to eliminate duplicates Z: 46 40.796 2.179 0.645 0.565 0.978 0.711 CB 1.629 46 residues pruned to eliminate duplicates Z: 25 24.072 2.107 0.437 0.628 0.958 0.708 CB 1.501 25 residues pruned to eliminate duplicates Z: 91 61.410 2.278 0.709 0.584 0.922 0.733 CB 1.664 91 residues pruned to eliminate duplicates Z: 14 17.234 2.121 0.278 0.854 1.000 0.846 CB 1.302 14 residues pruned to eliminate duplicates Z: 36 22.781 2.123 0.407 0.356 0.943 0.571 CB 1.596 36 residues pruned to eliminate duplicates Z: 55 50.213 2.316 0.706 0.619 0.944 0.685 CB 1.637 55 residues pruned to eliminate duplicates Z: 76 42.145 2.238 0.491 0.602 0.947 0.667 CB 1.398 76 residues pruned to eliminate duplicates Z: 14 20.424 2.183 0.480 0.849 1.000 1.000 CB 1.300 14 residues pruned to eliminate duplicates Z: 15 29.417 2.113 0.589 0.944 1.000 0.929 CB 1.621 15 residues pruned to eliminate duplicates Z: 14 19.415 2.173 0.144 0.929 0.923 0.846 CB 1.642 14 residues pruned to eliminate duplicates Z: 11 11.680 1.921 0.689 0.429 0.800 0.500 C 1.532 11 residues pruned to eliminate duplicates Z: 15 22.822 2.117 0.263 0.939 1.000 0.857 CB 1.585 15 residues pruned to eliminate duplicates Z: 13 19.474 2.206 0.466 0.873 1.000 0.917 CB 1.266 13 residues pruned to eliminate duplicates Z: 17 10.775 1.889 0.426 0.362 0.875 0.562 CB 1.326 17 residues pruned to eliminate duplicates Z: 21 44.200 2.151 0.854 0.928 1.000 0.800 CB 1.736 21 residues pruned to eliminate duplicates Z: 61 45.928 2.221 0.771 0.545 0.883 0.567 CB 1.634 55 residues pruned to eliminate duplicates Z: 47 43.014 2.220 0.721 0.524 0.913 0.630 CB 1.775 47 residues pruned to eliminate duplicates Z: 6 11.925 2.204 0.279 0.841 0.800 0.600 CB 1.763 6 residues pruned to eliminate duplicates Z: 12 16.236 2.141 0.848 0.478 0.909 0.727 CB 1.393 13 residues pruned to eliminate duplicates Z: 19 52.411 2.278 1.038 0.947 1.000 0.722 CB 1.840 19 residues pruned to eliminate duplicates Z: 12 20.463 2.182 0.292 0.861 1.000 0.818 CB 1.608 12 residues pruned to eliminate duplicates Z: 51 50.119 2.332 0.763 0.570 0.940 0.680 CB 1.714 51 residues pruned to eliminate duplicates Z: 6 7.915 1.850 0.180 0.846 1.000 0.600 CA 1.205 6 residues pruned to eliminate duplicates Z: 74 40.181 2.144 0.540 0.496 0.877 0.630 CB 1.630 74 residues pruned to eliminate duplicates Z: 16 19.880 1.992 0.265 0.880 1.000 0.733 CB 1.476 16 residues pruned to eliminate duplicates Z: 20 44.457 2.178 0.940 0.931 1.000 0.632 CB 1.686 20 residues pruned to eliminate duplicates Z: 12 18.931 2.149 0.422 0.860 1.000 0.909 CB 1.373 12 residues pruned to eliminate duplicates Z: 11 20.920 2.140 0.385 0.908 1.000 0.900 CB 1.585 11 residues pruned to eliminate duplicates Z: 14 13.149 2.019 0.660 0.438 0.923 0.615 CB 1.256 13 residues pruned to eliminate duplicates Z: 45 44.610 2.274 0.765 0.541 0.909 0.682 CB 1.771 45 residues pruned to eliminate duplicates Z: 6 6.338 1.820 -0.054 0.847 1.000 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 20 27.668 2.193 0.256 0.932 1.000 0.842 CB 1.610 20 residues pruned to eliminate duplicates Z: 15 10.277 1.867 0.242 0.486 0.857 0.571 CA 1.401 15 residues pruned to eliminate duplicates Z: 12 12.825 2.080 0.777 0.424 0.818 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 13 20.394 2.061 0.424 0.845 1.000 0.667 C 1.491 13 residues pruned to eliminate duplicates Z: 89 61.075 2.293 0.642 0.579 0.955 0.693 CB 1.679 89 residues pruned to eliminate duplicates Z: 36 45.265 2.211 1.003 0.703 0.886 0.686 CB 1.621 36 residues pruned to eliminate duplicates Z: 29 14.288 2.057 0.488 0.275 0.857 0.500 CB 1.328 29 residues pruned to eliminate duplicates Z: 16 11.512 1.903 0.244 0.438 0.933 0.667 CA 1.435 16 residues pruned to eliminate duplicates Z: 41 28.750 2.209 0.458 0.439 0.875 0.550 CB 1.719 41 residues pruned to eliminate duplicates Z: 6 5.146 1.664 -0.111 0.723 1.000 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 16 5.304 1.666 0.214 0.307 0.733 0.467 CB 1.144 16 residues pruned to eliminate duplicates Z: 14 35.736 2.305 0.789 0.916 1.000 0.769 CB 1.698 14 residues pruned to eliminate duplicates Z: 15 33.742 2.125 0.843 0.950 1.000 0.786 CB 1.588 15 residues pruned to eliminate duplicates Z: 15 22.070 2.092 0.434 0.921 0.929 0.786 CB 1.490 15 residues pruned to eliminate duplicates Z: 30 27.739 2.079 0.769 0.522 0.862 0.621 CB 1.590 30 residues pruned to eliminate duplicates Z: 57 40.747 2.193 0.673 0.480 0.911 0.625 CB 1.663 57 residues pruned to eliminate duplicates Z: 13 15.059 1.982 0.318 0.829 1.000 0.833 CB 1.252 13 residues pruned to eliminate duplicates Z: 38 47.678 2.300 0.855 0.631 0.946 0.703 CB 1.717 38 residues pruned to eliminate duplicates Z: 75 45.030 2.249 0.483 0.626 0.973 0.689 CB 1.433 75 residues pruned to eliminate duplicates Z: 15 11.762 1.842 0.326 0.517 0.929 0.643 CB 1.364 15 residues pruned to eliminate duplicates Z: 76 40.823 2.206 0.471 0.585 0.973 0.733 CB 1.376 76 residues pruned to eliminate duplicates Z: 21 34.651 2.111 0.883 0.877 0.900 0.850 CB 1.572 21 residues pruned to eliminate duplicates Z: 8 6.101 1.968 0.247 0.347 0.857 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 125 56.039 2.233 0.587 0.523 0.887 0.645 CB 1.564 201 residues pruned to eliminate duplicates Z: 12 9.209 1.882 0.363 0.363 0.909 0.727 CB 1.379 Z: 15 9.550 1.726 0.479 0.455 0.857 0.571 CB 1.222 12 residues pruned to eliminate duplicates Z: 14 10.448 1.897 0.622 0.404 0.923 0.615 CB 1.129 11 residues pruned to eliminate duplicates Z: 15 22.976 2.070 0.308 0.943 1.000 0.786 CB 1.572 Z: 13 13.686 2.151 0.293 0.842 0.917 0.917 CB 1.155 13 residues pruned to eliminate duplicates Z: 19 17.614 2.127 0.429 0.362 0.944 0.500 CB 1.677 19 residues pruned to eliminate duplicates Z: 20 36.504 2.213 0.543 0.933 1.000 1.000 CB 1.712 20 residues pruned to eliminate duplicates Z: 13 32.313 2.179 0.844 0.893 1.000 0.833 CB 1.667 13 residues pruned to eliminate duplicates Z: 14 15.740 2.047 0.830 0.463 0.923 0.692 CB 1.311 18 residues pruned to eliminate duplicates Z: 14 11.891 1.995 0.579 0.388 0.923 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 13 7.116 1.934 0.489 0.237 0.667 0.583 CB 1.453 13 residues pruned to eliminate duplicates Z: 24 16.436 2.121 0.462 0.328 0.870 0.652 CB 1.535 24 residues pruned to eliminate duplicates Z: 14 21.380 2.140 0.625 0.828 1.000 0.769 CB 1.284 14 residues pruned to eliminate duplicates Z: 63 44.210 2.225 0.667 0.550 0.919 0.661 CB 1.568 62 residues pruned to eliminate duplicates Z: 15 16.827 2.122 0.518 0.446 0.929 0.857 CB 1.589 15 residues pruned to eliminate duplicates Z: 30 20.714 2.111 0.454 0.367 0.931 0.621 CB 1.552 30 residues pruned to eliminate duplicates Z: 36 19.752 2.078 0.385 0.373 0.857 0.629 CB 1.550 36 residues pruned to eliminate duplicates Z: 7 12.032 2.160 0.515 0.643 1.000 0.833 CA 1.314 Z: 7 12.698 1.906 0.339 0.858 1.000 0.667 C 1.496 7 residues pruned to eliminate duplicates Z: 13 6.799 1.758 0.407 0.479 0.833 0.750 CB 0.972 13 residues pruned to eliminate duplicates Z: 50 42.391 2.226 0.684 0.506 0.939 0.653 CB 1.711 50 residues pruned to eliminate duplicates Z: 8 9.390 1.984 0.429 0.471 0.857 0.857 CA 1.504 9 residues pruned to eliminate duplicates Z: 12 12.785 1.978 0.428 0.510 0.909 0.455 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 21.505 2.381 0.216 0.930 1.000 1.000 CB 1.643 Z: 13 23.545 2.044 0.944 0.786 0.917 0.750 CB 1.451 13 residues pruned to eliminate duplicates Z: 37 40.242 2.281 0.839 0.587 0.889 0.611 CB 1.655 37 residues pruned to eliminate duplicates Z: 13 17.730 2.048 0.629 0.603 0.917 0.833 CB 1.518 13 residues pruned to eliminate duplicates Z: 6 6.111 1.619 0.190 0.696 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 90 54.581 2.218 0.559 0.601 0.944 0.697 CB 1.610 90 residues pruned to eliminate duplicates Z: 27 25.125 2.184 0.547 0.443 0.923 0.808 CB 1.676 27 residues pruned to eliminate duplicates Z: 62 38.173 2.251 0.540 0.547 0.951 0.672 CB 1.416 80 residues pruned to eliminate duplicates Z: 14 11.111 2.025 0.164 0.451 0.923 0.692 CB 1.489 Z: 36 30.480 2.256 0.429 0.616 1.000 0.771 CB 1.432 36 residues pruned to eliminate duplicates Z: 19 44.209 2.178 0.974 0.937 1.000 0.722 CB 1.687 19 residues pruned to eliminate duplicates Z: 14 17.462 2.108 0.180 0.898 0.923 0.923 CB 1.509 14 residues pruned to eliminate duplicates Z: 14 9.100 1.844 0.333 0.371 0.923 0.615 C 1.278 14 residues pruned to eliminate duplicates Z: 7 4.365 1.644 0.207 0.513 0.833 0.667 CA 1.064 Z: 21 31.626 2.122 0.518 0.883 0.950 0.850 CB 1.671 21 residues pruned to eliminate duplicates Z: 103 53.404 2.237 0.570 0.545 0.892 0.657 CB 1.615 110 residues pruned to eliminate duplicates Z: 14 15.598 2.032 0.685 0.514 0.923 0.769 CB 1.350 14 residues pruned to eliminate duplicates Z: 15 28.471 2.076 0.643 0.883 1.000 0.786 CA 1.613 15 residues pruned to eliminate duplicates Z: 6 10.654 2.056 0.310 0.732 1.000 1.000 CA 1.435 6 residues pruned to eliminate duplicates Z: 15 30.315 2.158 0.634 0.886 1.000 0.643 CA 1.659 15 residues pruned to eliminate duplicates Z: 7 15.433 1.918 0.566 0.834 1.000 0.833 CB 1.573 7 residues pruned to eliminate duplicates Z: 14 16.709 2.156 0.835 0.518 1.000 0.692 CB 1.150 5 residues pruned to eliminate duplicates Z: 13 18.876 2.034 0.270 0.876 1.000 1.000 CB 1.534 Z: 56 39.225 2.241 0.620 0.511 0.836 0.600 CB 1.723 56 residues pruned to eliminate duplicates Z: 13 15.773 2.002 0.414 0.792 0.917 0.667 CB 1.359 13 residues pruned to eliminate duplicates Z: 33 25.622 2.235 0.422 0.444 0.906 0.625 CB 1.666 33 residues pruned to eliminate duplicates Z: 6 3.804 1.776 -0.003 0.335 0.800 0.400 CA 1.439 6 residues pruned to eliminate duplicates Z: 6 3.135 1.234 0.474 0.593 0.800 0.600 C 0.881 Z: 18 11.450 1.847 0.901 0.515 0.882 0.529 CB 0.883 18 residues pruned to eliminate duplicates Z: 98 53.034 2.256 0.511 0.545 0.918 0.629 CB 1.648 98 residues pruned to eliminate duplicates Z: 13 13.412 1.881 0.486 0.806 0.833 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 6 3.165 1.634 0.012 0.487 0.800 0.400 CB 1.084 6 residues pruned to eliminate duplicates Z: 52 37.751 2.281 0.630 0.593 0.941 0.745 CB 1.381 88 residues pruned to eliminate duplicates Z: 16 13.537 1.992 0.704 0.409 0.933 0.600 CB 1.214 Z: 13 14.324 2.107 0.865 0.421 0.917 0.583 CB 1.246 13 residues pruned to eliminate duplicates Z: 36 43.352 2.251 0.866 0.650 0.943 0.571 CB 1.610 36 residues pruned to eliminate duplicates Z: 15 29.462 2.152 0.530 0.907 1.000 0.929 CA 1.699 15 residues pruned to eliminate duplicates Z: 14 19.789 2.057 0.591 0.805 1.000 0.615 CB 1.285 14 residues pruned to eliminate duplicates Z: 14 33.475 2.209 0.856 0.915 1.000 0.769 CB 1.600 14 residues pruned to eliminate duplicates Z: 13 36.946 2.274 0.918 0.927 1.000 0.917 CB 1.714 13 residues pruned to eliminate duplicates Z: 11 26.170 2.107 0.841 0.941 1.000 0.900 C 1.481 Z: 21 17.360 1.962 0.421 0.442 0.950 0.650 C 1.556 21 residues pruned to eliminate duplicates Z: 7 6.713 1.586 0.095 0.862 1.000 1.000 CA 1.160 7 residues pruned to eliminate duplicates Z: 52 43.619 2.240 0.738 0.534 0.922 0.588 CB 1.647 51 residues pruned to eliminate duplicates Z: 11 13.170 1.961 0.514 0.781 0.800 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 14 20.741 2.049 0.742 0.834 1.000 0.846 CB 1.207 14 residues pruned to eliminate duplicates Z: 77 56.366 2.290 0.644 0.613 0.908 0.711 CB 1.701 77 residues pruned to eliminate duplicates Z: 29 18.477 2.062 0.505 0.468 0.893 0.643 CB 1.301 29 residues pruned to eliminate duplicates Z: 20 14.472 1.921 0.526 0.388 0.895 0.526 CB 1.426 20 residues pruned to eliminate duplicates Z: 40 33.930 2.223 0.682 0.639 0.923 0.744 CB 1.382 51 residues pruned to eliminate duplicates Z: 20 34.243 2.222 0.501 0.940 1.000 0.947 CB 1.636 20 residues pruned to eliminate duplicates Z: 20 14.588 1.954 0.430 0.411 0.895 0.368 CB 1.470 20 residues pruned to eliminate duplicates Z: 13 15.889 2.150 0.420 0.853 0.917 0.833 CB 1.211 13 residues pruned to eliminate duplicates Z: 21 22.738 2.102 0.339 0.737 0.950 0.750 CB 1.538 15 residues pruned to eliminate duplicates Z: 13 35.571 2.284 0.810 0.914 1.000 0.583 CB 1.756 13 residues pruned to eliminate duplicates Z: 13 22.705 2.134 0.654 0.876 1.000 0.917 CB 1.349 13 residues pruned to eliminate duplicates Z: 11 11.995 1.892 0.830 0.466 0.800 0.500 CB 1.417 11 residues pruned to eliminate duplicates Z: 51 33.764 2.318 0.449 0.554 0.960 0.680 CB 1.405 51 residues pruned to eliminate duplicates Z: 53 36.198 2.184 0.584 0.468 0.923 0.635 CB 1.624 53 residues pruned to eliminate duplicates Z: 34 47.124 2.264 0.911 0.737 0.970 0.636 CB 1.581 34 residues pruned to eliminate duplicates Z: 13 11.022 2.029 0.508 0.397 0.917 0.667 CB 1.265 13 residues pruned to eliminate duplicates Z: 30 36.049 2.231 0.611 0.547 1.000 0.793 CB 1.779 30 residues pruned to eliminate duplicates Z: 17 20.948 2.058 0.606 0.610 0.938 0.688 CB 1.522 17 residues pruned to eliminate duplicates Z: 6 5.488 1.914 0.016 0.495 1.000 0.800 CB 1.269 6 residues pruned to eliminate duplicates Z: 42 27.167 2.130 0.422 0.418 0.951 0.634 CB 1.604 42 residues pruned to eliminate duplicates Z: 12 15.432 2.084 0.628 0.817 0.727 0.636 CB 1.432 Z: 6 2.752 1.544 0.094 0.295 0.800 0.600 CB 1.146 6 residues pruned to eliminate duplicates Z: 27 42.326 2.206 0.916 0.726 0.962 0.769 CA 1.666 27 residues pruned to eliminate duplicates Z: 11 6.621 1.923 0.110 0.457 1.000 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 18 15.781 2.149 0.829 0.449 0.941 0.471 CB 1.090 16 residues pruned to eliminate duplicates Z: 41 39.193 2.128 0.823 0.646 0.900 0.600 CB 1.548 41 residues pruned to eliminate duplicates Z: 8 4.795 1.357 0.387 0.549 1.000 0.429 CB 0.918 Z: 22 27.990 2.197 0.762 0.584 0.905 0.667 CB 1.609 22 residues pruned to eliminate duplicates Z: 69 32.928 2.098 0.545 0.379 0.897 0.603 CB 1.563 69 residues pruned to eliminate duplicates Z: 17 15.718 2.213 0.565 0.355 0.938 0.750 CB 1.415 17 residues pruned to eliminate duplicates Z: 90 62.166 2.283 0.821 0.559 0.888 0.663 CB 1.685 90 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 16.171 2.145 0.849 0.415 0.917 0.667 CB 1.404 13 residues pruned to eliminate duplicates Z: 13 14.391 2.026 0.728 0.460 0.917 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 13.600 2.031 0.824 0.422 0.917 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 33 24.060 2.130 0.651 0.365 0.906 0.625 CB 1.542 33 residues pruned to eliminate duplicates Z: 14 12.817 2.055 0.684 0.444 0.846 0.615 CB 1.285 14 residues pruned to eliminate duplicates Z: 13 15.706 2.144 0.774 0.421 0.917 0.667 CB 1.412 13 residues pruned to eliminate duplicates Z: 14 12.295 1.961 0.751 0.395 0.923 0.615 CB 1.203 14 residues pruned to eliminate duplicates Z: 11 21.252 2.240 0.971 0.522 1.000 0.700 CB 1.490 13 residues pruned to eliminate duplicates Z: 16 12.470 1.995 0.456 0.755 1.000 0.733 CB 0.884 16 residues pruned to eliminate duplicates Z: 13 14.117 2.030 0.473 0.497 0.917 0.667 CB 1.492 13 residues pruned to eliminate duplicates Z: 14 10.717 1.872 0.387 0.464 0.769 0.615 C 1.543 Z: 6 4.183 1.799 0.286 0.568 0.800 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 102 55.988 2.253 0.616 0.521 0.901 0.574 CB 1.663 102 residues pruned to eliminate duplicates Z: 41 32.004 2.183 0.557 0.462 0.950 0.500 CB 1.629 41 residues pruned to eliminate duplicates Z: 92 55.635 2.305 0.566 0.548 0.912 0.703 CB 1.690 92 residues pruned to eliminate duplicates Z: 35 22.979 2.182 0.494 0.347 0.882 0.559 CB 1.618 49 residues pruned to eliminate duplicates Z: 91 48.098 2.204 0.518 0.527 0.900 0.689 CB 1.640 91 residues pruned to eliminate duplicates Z: 104 58.658 2.260 0.640 0.539 0.903 0.641 CB 1.661 104 residues pruned to eliminate duplicates Z: 42 32.282 2.254 0.573 0.439 0.878 0.610 CB 1.723 42 residues pruned to eliminate duplicates Z: 65 34.054 2.183 0.581 0.403 0.859 0.594 CB 1.589 65 residues pruned to eliminate duplicates Z: 90 54.923 2.272 0.569 0.540 0.955 0.629 CB 1.644 90 residues pruned to eliminate duplicates Z: 36 21.102 2.125 0.513 0.350 0.829 0.629 CB 1.575 36 residues pruned to eliminate duplicates Z: 25 15.453 2.145 0.437 0.261 0.875 0.500 CB 1.537 25 residues pruned to eliminate duplicates Z: 69 40.260 2.142 0.611 0.484 0.897 0.647 CB 1.603 69 residues pruned to eliminate duplicates Z: 48 40.540 2.254 0.655 0.512 0.957 0.617 CB 1.637 48 residues pruned to eliminate duplicates Z: 107 62.222 2.263 0.634 0.567 0.934 0.679 CB 1.641 107 residues pruned to eliminate duplicates Z: 61 42.611 2.255 0.579 0.505 0.933 0.583 CB 1.648 61 residues pruned to eliminate duplicates Z: 90 51.467 2.258 0.513 0.556 0.921 0.629 CB 1.642 90 residues pruned to eliminate duplicates Z: 88 53.857 2.225 0.643 0.593 0.931 0.678 CB 1.551 88 residues pruned to eliminate duplicates Z: 103 60.779 2.270 0.675 0.558 0.902 0.706 CB 1.658 103 residues pruned to eliminate duplicates Z: 99 55.999 2.263 0.641 0.539 0.908 0.694 CB 1.615 99 residues pruned to eliminate duplicates Z: 103 58.286 2.242 0.627 0.539 0.922 0.686 CB 1.653 103 residues pruned to eliminate duplicates Z: 103 60.525 2.268 0.627 0.570 0.912 0.706 CB 1.665 114 residues pruned to eliminate duplicates Z: 13 35.715 2.308 0.838 0.894 1.000 0.917 CB 1.743 13 residues pruned to eliminate duplicates Z: 92 59.036 2.295 0.665 0.574 0.901 0.681 CB 1.675 92 residues pruned to eliminate duplicates Z: 45 46.712 2.294 0.746 0.542 0.955 0.705 CB 1.767 45 residues pruned to eliminate duplicates Z: 104 59.832 2.271 0.632 0.561 0.903 0.738 CB 1.660 104 residues pruned to eliminate duplicates Z: 91 61.437 2.294 0.700 0.565 0.922 0.711 CB 1.691 91 residues pruned to eliminate duplicates Z: 67 46.321 2.215 0.703 0.528 0.909 0.667 CB 1.618 67 residues pruned to eliminate duplicates Z: 109 58.454 2.268 0.598 0.531 0.898 0.685 CB 1.676 109 residues pruned to eliminate duplicates Z: 93 55.818 2.271 0.646 0.552 0.902 0.707 CB 1.640 93 residues pruned to eliminate duplicates Z: 88 55.726 2.264 0.590 0.556 0.954 0.713 CB 1.647 88 residues pruned to eliminate duplicates Z: 98 64.301 2.280 0.638 0.573 0.959 0.701 CB 1.700 98 residues pruned to eliminate duplicates Z: 6 2.042 1.577 0.042 0.450 1.000 1.000 CB 0.585 6 residues pruned to eliminate duplicates Z: 114 57.954 2.243 0.639 0.529 0.903 0.673 CB 1.596 114 residues pruned to eliminate duplicates Z: 91 63.270 2.303 0.736 0.578 0.922 0.733 CB 1.679 91 residues pruned to eliminate duplicates Z: 115 61.501 2.230 0.660 0.540 0.921 0.684 CB 1.625 115 residues pruned to eliminate duplicates Z: 116 56.761 2.215 0.606 0.535 0.896 0.670 CB 1.606 116 residues pruned to eliminate duplicates Z: 101 56.280 2.259 0.725 0.479 0.910 0.680 CB 1.621 101 residues pruned to eliminate duplicates Z: 161 65.592 2.231 0.543 0.538 0.919 0.669 CB 1.580 165 residues pruned to eliminate duplicates Z: 9 16.827 2.204 0.818 0.585 0.875 0.625 C 1.564 9 residues pruned to eliminate duplicates Z: 41 34.542 2.160 0.600 0.603 0.975 0.750 CB 1.469 41 residues pruned to eliminate duplicates Z: 64 39.531 2.188 0.665 0.454 0.873 0.635 CB 1.642 64 residues pruned to eliminate duplicates Z: 57 34.040 2.113 0.519 0.506 0.893 0.696 CB 1.578 57 residues pruned to eliminate duplicates Z: 41 29.783 2.203 0.492 0.621 0.825 0.725 CB 1.549 41 residues pruned to eliminate duplicates Z: 115 57.483 2.201 0.591 0.530 0.939 0.702 CB 1.590 115 residues pruned to eliminate duplicates Z: 105 56.400 2.242 0.630 0.543 0.904 0.654 CB 1.606 105 residues pruned to eliminate duplicates Z: 37 34.295 2.247 0.540 0.663 0.889 0.694 CB 1.597 37 residues pruned to eliminate duplicates Z: 96 58.236 2.298 0.637 0.552 0.937 0.695 CB 1.612 96 residues pruned to eliminate duplicates Z: 93 51.035 2.193 0.593 0.563 0.902 0.728 CB 1.588 93 residues pruned to eliminate duplicates Z: 62 43.873 2.243 0.619 0.564 0.902 0.672 CB 1.612 68 residues pruned to eliminate duplicates Z: 95 58.445 2.258 0.609 0.575 0.936 0.649 CB 1.648 95 residues pruned to eliminate duplicates Z: 62 38.485 2.232 0.557 0.512 0.902 0.705 CB 1.553 62 residues pruned to eliminate duplicates Z: 34 35.346 2.167 0.634 0.647 0.939 0.697 CB 1.613 34 residues pruned to eliminate duplicates Z: 49 49.166 2.294 0.834 0.605 0.917 0.625 CB 1.666 49 residues pruned to eliminate duplicates Z: 40 37.187 2.173 0.752 0.650 0.872 0.615 CB 1.560 40 residues pruned to eliminate duplicates Z: 52 44.612 2.238 0.707 0.544 0.961 0.608 CB 1.630 52 residues pruned to eliminate duplicates Z: 44 38.811 2.256 0.568 0.604 0.953 0.628 CB 1.590 44 residues pruned to eliminate duplicates Z: 25 44.570 2.285 0.901 0.820 0.958 0.833 CB 1.656 25 residues pruned to eliminate duplicates Z: 51 32.996 2.120 0.619 0.514 0.900 0.560 CB 1.490 51 residues pruned to eliminate duplicates Z: 33 51.691 2.341 0.901 0.725 0.969 0.750 CB 1.731 33 residues pruned to eliminate duplicates Z: 40 45.916 2.288 0.842 0.624 0.949 0.769 CB 1.635 40 residues pruned to eliminate duplicates Z: 44 44.429 2.226 0.950 0.572 0.907 0.535 CB 1.606 44 residues pruned to eliminate duplicates Z: 40 48.475 2.289 0.965 0.615 0.949 0.564 CB 1.632 40 residues pruned to eliminate duplicates Z: 53 47.190 2.221 0.778 0.549 0.962 0.596 CB 1.643 53 residues pruned to eliminate duplicates Z: 39 48.950 2.243 0.944 0.664 0.947 0.553 CB 1.650 39 residues pruned to eliminate duplicates Z: 88 53.958 2.200 0.653 0.560 0.943 0.632 CB 1.591 88 residues pruned to eliminate duplicates Z: 51 44.050 2.203 0.942 0.601 0.880 0.620 CB 1.503 51 residues pruned to eliminate duplicates Z: 40 44.873 2.303 0.873 0.590 0.923 0.692 CB 1.656 40 residues pruned to eliminate duplicates Z: 54 41.870 2.181 0.676 0.532 0.943 0.566 CB 1.616 54 residues pruned to eliminate duplicates Z: 54 53.163 2.290 0.785 0.612 0.925 0.679 CB 1.737 54 residues pruned to eliminate duplicates Z: 53 39.283 2.212 0.675 0.521 0.885 0.558 CB 1.628 53 residues pruned to eliminate duplicates Z: 46 38.585 2.243 0.652 0.558 0.889 0.622 CB 1.649 46 residues pruned to eliminate duplicates Z: 116 61.642 2.231 0.702 0.516 0.913 0.652 CB 1.632 116 residues pruned to eliminate duplicates Z: 92 66.251 2.274 0.838 0.555 0.934 0.615 CB 1.686 92 residues pruned to eliminate duplicates Z: 29 17.713 2.191 0.487 0.329 0.786 0.500 CB 1.579 29 residues pruned to eliminate duplicates Z: 50 43.887 2.250 0.833 0.572 0.918 0.592 CB 1.544 50 residues pruned to eliminate duplicates Z: 103 62.730 2.243 0.742 0.525 0.931 0.667 CB 1.665 103 residues pruned to eliminate duplicates Z: 54 49.462 2.270 0.845 0.574 0.943 0.528 CB 1.601 54 residues pruned to eliminate duplicates Z: 51 43.415 2.245 0.734 0.552 0.900 0.600 CB 1.665 51 residues pruned to eliminate duplicates Z: 29 23.025 2.169 0.661 0.313 0.893 0.536 CB 1.664 29 residues pruned to eliminate duplicates Z: 53 43.769 2.207 0.760 0.517 0.923 0.615 CB 1.664 53 residues pruned to eliminate duplicates Z: 98 68.232 2.293 0.794 0.570 0.928 0.701 CB 1.697 98 residues pruned to eliminate duplicates Z: 40 44.257 2.240 0.864 0.597 0.949 0.667 CB 1.632 40 residues pruned to eliminate duplicates Z: 48 51.235 2.298 0.917 0.589 0.957 0.681 CB 1.627 48 residues pruned to eliminate duplicates Z: 31 24.441 2.211 0.608 0.354 0.933 0.467 CB 1.575 31 residues pruned to eliminate duplicates Z: 69 48.975 2.180 0.786 0.517 0.926 0.559 CB 1.618 69 residues pruned to eliminate duplicates Z: 7 2.763 1.933 -0.181 0.374 0.667 0.333 CB 1.222 7 residues pruned to eliminate duplicates Z: 12 3.823 1.637 0.026 0.334 0.636 0.364 C 1.293 12 residues pruned to eliminate duplicates Z: 6 4.273 2.044 -0.167 0.560 0.800 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 14 10.544 1.942 0.218 0.388 0.923 0.462 C 1.508 14 residues pruned to eliminate duplicates Z: 112 61.186 2.218 0.689 0.527 0.910 0.586 CB 1.658 112 residues pruned to eliminate duplicates Z: 14 10.486 2.018 0.432 0.372 0.846 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 13 10.444 1.934 0.584 0.434 0.750 0.500 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 10.381 1.931 0.588 0.311 1.000 0.750 C 1.475 9 residues pruned to eliminate duplicates Z: 9 8.700 2.059 0.532 0.278 0.875 0.875 CA 1.433 9 residues pruned to eliminate duplicates Z: 12 8.774 1.859 0.584 0.213 0.909 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 9 8.255 1.895 0.410 0.333 1.000 0.625 CA 1.311 9 residues pruned to eliminate duplicates Z: 50 32.913 2.308 0.447 0.568 0.980 0.735 CB 1.345 50 residues pruned to eliminate duplicates Z: 74 42.712 2.261 0.440 0.612 0.986 0.740 CB 1.401 74 residues pruned to eliminate duplicates Z: 13 21.760 2.247 0.730 0.836 1.000 1.000 CB 1.210 Z: 14 18.671 2.156 0.451 0.827 1.000 1.000 CB 1.248 14 residues pruned to eliminate duplicates Z: 73 43.799 2.255 0.512 0.611 0.972 0.653 CB 1.401 86 residues pruned to eliminate duplicates Z: 13 23.483 2.233 0.701 0.859 1.000 0.917 CB 1.313 Z: 13 21.762 2.256 0.625 0.852 1.000 0.833 CB 1.267 13 residues pruned to eliminate duplicates Z: 52 35.782 2.299 0.526 0.567 0.980 0.647 CB 1.365 65 residues pruned to eliminate duplicates Z: 46 31.490 2.245 0.509 0.536 0.911 0.733 CB 1.468 46 residues pruned to eliminate duplicates Z: 19 13.237 1.988 0.454 0.527 0.889 0.667 CB 1.182 Z: 14 21.430 2.297 0.541 0.715 1.000 0.923 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 19.238 2.241 0.602 0.663 1.000 0.643 CB 1.232 17 residues pruned to eliminate duplicates Z: 7 8.893 2.171 0.097 0.547 1.000 0.500 CB 1.456 3 residues pruned to eliminate duplicates Z: 7 9.384 2.045 0.268 0.480 1.000 0.500 CA 1.508 7 residues pruned to eliminate duplicates Z: 6 8.368 1.968 -0.018 0.805 1.000 0.600 CA 1.484 6 residues pruned to eliminate duplicates Z: 49 36.249 2.319 0.527 0.592 0.979 0.729 CB 1.382 68 residues pruned to eliminate duplicates Z: 76 41.159 2.232 0.449 0.579 0.947 0.693 CB 1.438 76 residues pruned to eliminate duplicates Z: 75 40.776 2.238 0.441 0.591 0.932 0.676 CB 1.444 75 residues pruned to eliminate duplicates Z: 6 5.044 1.617 0.428 0.395 1.000 0.800 CA 1.092 Z: 6 6.004 1.800 1.118 0.251 1.000 0.200 CB 0.937 Z: 14 22.682 2.149 0.425 0.738 1.000 0.692 CB 1.660 20 residues pruned to eliminate duplicates Z: 54 34.327 2.242 0.542 0.525 0.962 0.642 CB 1.383 60 residues pruned to eliminate duplicates Z: 52 38.521 2.308 0.641 0.564 0.961 0.706 CB 1.393 52 residues pruned to eliminate duplicates Z: 39 32.877 2.336 0.488 0.607 0.974 0.711 CB 1.424 39 residues pruned to eliminate duplicates Z: 52 36.371 2.269 0.634 0.571 0.941 0.647 CB 1.363 52 residues pruned to eliminate duplicates Z: 25 25.253 2.199 0.645 0.569 0.917 0.750 CB 1.455 25 residues pruned to eliminate duplicates Z: 83 42.909 2.214 0.545 0.535 0.951 0.695 CB 1.407 83 residues pruned to eliminate duplicates Z: 49 40.296 2.309 0.679 0.592 0.979 0.771 CB 1.403 49 residues pruned to eliminate duplicates Z: 26 26.007 2.318 0.428 0.579 0.920 0.680 CB 1.582 26 residues pruned to eliminate duplicates Z: 40 30.771 2.274 0.575 0.518 0.923 0.641 CB 1.464 40 residues pruned to eliminate duplicates Z: 52 31.052 2.210 0.634 0.500 0.922 0.627 CB 1.307 52 residues pruned to eliminate duplicates Z: 39 26.468 2.182 0.446 0.579 0.895 0.632 CB 1.409 39 residues pruned to eliminate duplicates Z: 51 38.414 2.282 0.619 0.595 0.960 0.780 CB 1.399 51 residues pruned to eliminate duplicates Z: 57 36.590 2.236 0.579 0.563 0.964 0.696 CB 1.351 57 residues pruned to eliminate duplicates Z: 41 26.503 2.122 0.416 0.583 0.950 0.675 CB 1.355 41 residues pruned to eliminate duplicates Z: 54 33.481 2.275 0.558 0.527 0.925 0.679 CB 1.366 54 residues pruned to eliminate duplicates Z: 49 34.865 2.329 0.511 0.584 0.958 0.750 CB 1.377 49 residues pruned to eliminate duplicates Z: 9 6.367 1.876 -0.014 0.520 1.000 0.375 CB 1.193 9 residues pruned to eliminate duplicates Z: 75 39.619 2.202 0.486 0.568 0.932 0.622 CB 1.414 75 residues pruned to eliminate duplicates Z: 71 40.833 2.211 0.509 0.614 0.957 0.657 CB 1.372 71 residues pruned to eliminate duplicates Z: 73 43.750 2.247 0.529 0.632 0.944 0.694 CB 1.403 73 residues pruned to eliminate duplicates Z: 73 47.117 2.250 0.563 0.640 0.986 0.736 CB 1.404 73 residues pruned to eliminate duplicates Z: 40 23.023 2.114 0.441 0.525 0.897 0.641 CB 1.316 39 residues pruned to eliminate duplicates Z: 7 3.571 1.456 0.693 0.331 0.833 0.667 C 0.854 7 residues pruned to eliminate duplicates Z: 23 28.013 2.153 0.354 0.728 1.000 0.727 CB 1.669 24 residues pruned to eliminate duplicates Z: 6 3.291 1.875 0.091 0.342 0.800 0.400 CB 1.068 6 residues pruned to eliminate duplicates Z: 36 31.909 2.191 0.512 0.671 0.943 0.714 CB 1.474 36 residues pruned to eliminate duplicates Z: 59 46.188 2.259 0.660 0.654 0.948 0.759 CB 1.477 59 residues pruned to eliminate duplicates Z: 15 19.226 2.145 0.081 0.860 1.000 0.857 CB 1.629 15 residues pruned to eliminate duplicates Z: 62 40.034 2.230 0.539 0.620 0.918 0.689 CB 1.454 62 residues pruned to eliminate duplicates Z: 21 24.771 2.181 0.349 0.739 1.000 0.800 CB 1.519 21 residues pruned to eliminate duplicates Z: 22 30.493 2.168 0.529 0.723 1.000 0.762 CB 1.642 22 residues pruned to eliminate duplicates Z: 15 26.900 2.106 0.509 0.925 1.000 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 21 35.687 2.217 0.735 0.764 1.000 0.800 CB 1.642 21 residues pruned to eliminate duplicates Z: 15 32.088 2.112 0.774 0.932 1.000 0.786 CB 1.599 15 residues pruned to eliminate duplicates Z: 26 26.830 2.102 0.644 0.574 0.920 0.480 CB 1.571 26 residues pruned to eliminate duplicates Z: 22 35.971 2.168 0.790 0.700 1.000 0.619 CB 1.685 22 residues pruned to eliminate duplicates Z: 14 29.165 2.210 0.692 0.915 0.923 0.769 CB 1.656 14 residues pruned to eliminate duplicates Z: 23 31.841 2.147 0.646 0.710 0.955 0.591 CB 1.663 23 residues pruned to eliminate duplicates Z: 24 30.972 2.045 0.708 0.710 1.000 0.652 CB 1.528 24 residues pruned to eliminate duplicates Z: 16 31.544 2.165 0.814 0.813 1.000 0.600 CB 1.580 16 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 5 B: 10 C: 162 CC for partial structure against native data = 36.34 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.354, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.403, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.484, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.494, Connect. = 0.812 for dens.mod. cycle 4 = 0.300, Contrast = 0.506, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.515, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.524, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.537, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1636 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 276 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 19.671 2.220 0.753 0.507 1.000 0.700 CB 1.587 B: 20 26.781 2.228 0.230 0.938 0.947 0.947 CB 1.646 C: 33 22.836 2.063 0.706 0.371 0.938 0.625 CB 1.405 11 residues pruned to eliminate duplicates D: 11 25.634 2.331 0.469 0.917 1.000 0.800 CB 1.671 E: 19 32.728 2.186 0.502 0.957 1.000 0.944 CB 1.612 19 residues pruned to eliminate duplicates F: 21 32.324 2.176 0.484 0.878 0.950 0.850 CB 1.710 21 residues pruned to eliminate duplicates G: 89 62.916 2.271 0.739 0.550 0.932 0.648 CB 1.736 48 residues pruned to eliminate duplicates H: 14 27.923 2.250 0.567 0.890 0.923 0.846 CB 1.712 14 residues pruned to eliminate duplicates I: 64 49.288 2.252 0.626 0.539 0.937 0.714 CB 1.742 52 residues pruned to eliminate duplicates J: 15 24.929 2.109 0.428 0.922 1.000 0.929 CB 1.556 K: 21 28.457 2.135 0.528 0.877 0.900 0.800 CB 1.573 21 residues pruned to eliminate duplicates L: 14 35.195 2.342 0.677 0.904 1.000 0.846 CB 1.770 14 residues pruned to eliminate duplicates M: 14 33.527 2.340 0.615 0.892 1.000 0.923 CB 1.767 14 residues pruned to eliminate duplicates N: 21 35.392 2.155 0.674 0.894 0.950 0.900 CB 1.656 21 residues pruned to eliminate duplicates O: 13 27.125 2.277 0.484 0.901 1.000 1.000 CB 1.654 13 residues pruned to eliminate duplicates P: 6 17.576 2.291 0.683 0.708 1.000 0.800 CB 1.687 6 residues pruned to eliminate duplicates Q: 21 33.856 2.109 0.712 0.912 0.950 0.500 CB 1.562 21 residues pruned to eliminate duplicates R: 20 28.827 2.174 0.348 0.908 1.000 0.895 CB 1.603 20 residues pruned to eliminate duplicates S: 14 32.073 2.337 0.477 0.924 1.000 1.000 CB 1.809 14 residues pruned to eliminate duplicates T: 10 24.841 2.345 0.498 0.921 1.000 0.889 CB 1.658 10 residues pruned to eliminate duplicates U: 102 63.292 2.303 0.532 0.573 0.960 0.693 CB 1.732 102 residues pruned to eliminate duplicates V: 14 34.017 2.348 0.626 0.888 1.000 0.846 CB 1.781 14 residues pruned to eliminate duplicates W: 48 30.894 2.170 0.561 0.603 0.979 0.766 CB 1.232 11 residues pruned to eliminate duplicates X: 15 12.335 1.898 0.277 0.541 0.857 0.714 CA 1.525 14 residues pruned to eliminate duplicates Y: 20 34.112 2.253 0.561 0.900 0.947 0.947 CB 1.677 20 residues pruned to eliminate duplicates Z: 14 31.338 2.332 0.530 0.903 1.000 0.923 CB 1.736 14 residues pruned to eliminate duplicates Z: 15 26.895 2.118 0.481 0.937 1.000 0.714 CB 1.594 15 residues pruned to eliminate duplicates Z: 14 30.947 2.315 0.674 0.880 0.923 0.846 CB 1.738 14 residues pruned to eliminate duplicates Z: 14 25.007 2.237 0.356 0.893 1.000 0.846 CB 1.641 14 residues pruned to eliminate duplicates Z: 15 25.679 2.196 0.281 0.901 1.000 0.929 CA 1.741 15 residues pruned to eliminate duplicates Z: 7 15.123 2.019 0.408 0.870 1.000 0.833 C 1.585 Z: 15 27.621 2.116 0.632 0.939 0.929 0.786 CB 1.600 15 residues pruned to eliminate duplicates Z: 15 28.297 2.096 0.735 0.931 0.929 0.714 CB 1.566 15 residues pruned to eliminate duplicates Z: 12 12.873 1.841 0.292 0.830 0.909 0.636 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 8.476 1.887 0.496 0.326 1.000 0.556 CA 1.212 Z: 6 7.963 1.612 0.481 0.750 1.000 0.400 CA 1.193 6 residues pruned to eliminate duplicates Z: 89 62.142 2.338 0.678 0.574 0.920 0.693 CB 1.707 89 residues pruned to eliminate duplicates Z: 55 49.698 2.303 0.804 0.555 0.907 0.574 CB 1.701 55 residues pruned to eliminate duplicates Z: 64 41.068 2.232 0.651 0.497 0.873 0.556 CB 1.612 64 residues pruned to eliminate duplicates Z: 16 22.130 1.985 0.387 0.930 1.000 0.933 CB 1.451 15 residues pruned to eliminate duplicates Z: 12 17.957 2.182 0.183 0.878 1.000 0.818 CB 1.522 12 residues pruned to eliminate duplicates Z: 20 31.145 2.250 0.427 0.880 0.947 0.789 CB 1.701 20 residues pruned to eliminate duplicates Z: 15 17.858 2.070 0.215 0.884 0.929 0.857 CB 1.477 15 residues pruned to eliminate duplicates Z: 20 40.484 2.256 0.757 0.898 0.947 0.895 CB 1.769 20 residues pruned to eliminate duplicates Z: 86 62.385 2.288 0.744 0.557 0.929 0.635 CB 1.726 86 residues pruned to eliminate duplicates Z: 17 12.491 1.913 0.311 0.441 0.875 0.750 C 1.513 17 residues pruned to eliminate duplicates Z: 11 20.930 2.326 0.315 0.912 1.000 0.900 CB 1.533 11 residues pruned to eliminate duplicates Z: 22 28.113 2.129 0.465 0.714 1.000 0.619 CB 1.620 16 residues pruned to eliminate duplicates Z: 9 12.099 2.009 0.567 0.411 1.000 0.625 CA 1.491 10 residues pruned to eliminate duplicates Z: 45 49.887 2.287 0.879 0.637 0.909 0.455 CB 1.693 45 residues pruned to eliminate duplicates Z: 21 37.302 2.131 0.743 0.931 0.950 0.800 CB 1.652 21 residues pruned to eliminate duplicates Z: 60 38.746 2.137 0.487 0.655 0.966 0.712 CB 1.423 71 residues pruned to eliminate duplicates Z: 8 10.763 1.779 0.327 0.874 1.000 0.714 C 1.254 8 residues pruned to eliminate duplicates Z: 101 57.094 2.280 0.514 0.546 0.940 0.660 CB 1.682 101 residues pruned to eliminate duplicates Z: 90 58.668 2.300 0.569 0.554 0.944 0.708 CB 1.732 90 residues pruned to eliminate duplicates Z: 20 43.367 2.222 0.844 0.938 1.000 0.842 CB 1.689 20 residues pruned to eliminate duplicates Z: 15 31.363 2.119 0.781 0.941 1.000 0.857 CB 1.541 16 residues pruned to eliminate duplicates Z: 35 24.025 2.194 0.368 0.373 0.912 0.588 CA 1.724 35 residues pruned to eliminate duplicates Z: 15 25.877 2.070 0.668 0.931 0.929 0.857 CB 1.507 15 residues pruned to eliminate duplicates Z: 12 18.458 2.192 0.113 0.894 1.000 0.909 CB 1.636 12 residues pruned to eliminate duplicates Z: 13 14.055 2.074 0.743 0.454 0.917 0.750 CB 1.283 Z: 74 49.676 2.281 0.509 0.601 0.918 0.740 CB 1.671 74 residues pruned to eliminate duplicates Z: 66 46.029 2.243 0.557 0.506 0.923 0.646 CB 1.761 66 residues pruned to eliminate duplicates Z: 13 15.283 1.919 0.608 0.851 1.000 1.000 CB 1.058 13 residues pruned to eliminate duplicates Z: 16 32.806 2.355 0.460 0.941 1.000 1.000 CB 1.711 16 residues pruned to eliminate duplicates Z: 22 26.424 2.137 0.407 0.708 0.952 0.810 CB 1.666 22 residues pruned to eliminate duplicates Z: 20 45.264 2.174 0.959 0.962 1.000 0.421 CB 1.668 20 residues pruned to eliminate duplicates Z: 29 21.853 1.956 0.505 0.540 0.893 0.571 CB 1.510 29 residues pruned to eliminate duplicates Z: 20 39.946 2.213 0.818 0.886 0.947 0.632 CB 1.736 20 residues pruned to eliminate duplicates Z: 33 47.564 2.342 0.840 0.727 0.906 0.656 CB 1.755 33 residues pruned to eliminate duplicates Z: 11 18.856 2.167 0.926 0.434 1.000 0.600 CB 1.530 12 residues pruned to eliminate duplicates Z: 13 12.234 1.894 0.564 0.861 1.000 0.917 CB 0.876 13 residues pruned to eliminate duplicates Z: 13 10.295 1.892 0.217 0.845 1.000 0.917 CB 0.960 13 residues pruned to eliminate duplicates Z: 45 47.987 2.325 0.699 0.578 0.955 0.795 CB 1.780 45 residues pruned to eliminate duplicates Z: 20 44.243 2.235 0.872 0.948 1.000 0.684 CB 1.675 20 residues pruned to eliminate duplicates Z: 16 20.539 1.971 0.243 0.893 1.000 0.867 CB 1.554 16 residues pruned to eliminate duplicates Z: 16 15.597 1.941 0.192 0.893 0.867 0.733 CB 1.442 16 residues pruned to eliminate duplicates Z: 12 19.547 2.178 0.214 0.885 1.000 0.909 CB 1.610 12 residues pruned to eliminate duplicates Z: 7 9.918 1.980 0.280 0.727 0.833 0.667 C 1.562 7 residues pruned to eliminate duplicates Z: 11 19.335 2.117 0.577 0.852 0.900 0.700 CB 1.506 11 residues pruned to eliminate duplicates Z: 86 39.764 2.102 0.526 0.594 0.918 0.694 CB 1.340 74 residues pruned to eliminate duplicates Z: 63 26.263 2.000 0.544 0.364 0.903 0.597 CB 1.384 63 residues pruned to eliminate duplicates Z: 87 53.245 2.312 0.541 0.577 0.895 0.651 CB 1.671 87 residues pruned to eliminate duplicates Z: 15 23.689 2.100 0.376 0.924 1.000 0.857 CB 1.539 17 residues pruned to eliminate duplicates Z: 13 8.291 1.728 0.193 0.474 0.917 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 15.862 2.069 0.123 0.929 0.923 0.846 CB 1.436 14 residues pruned to eliminate duplicates Z: 39 47.526 2.307 0.815 0.600 0.974 0.658 CB 1.720 39 residues pruned to eliminate duplicates Z: 91 56.585 2.312 0.539 0.543 0.922 0.589 CB 1.742 91 residues pruned to eliminate duplicates Z: 47 46.066 2.305 0.727 0.548 0.935 0.630 CB 1.743 47 residues pruned to eliminate duplicates Z: 15 34.200 2.108 1.029 0.946 0.929 0.714 CB 1.592 15 residues pruned to eliminate duplicates Z: 13 13.678 1.895 0.508 0.870 1.000 1.000 CB 1.008 13 residues pruned to eliminate duplicates Z: 112 60.361 2.271 0.565 0.536 0.919 0.694 CB 1.692 112 residues pruned to eliminate duplicates Z: 14 28.643 2.256 0.472 0.895 1.000 0.923 CB 1.716 14 residues pruned to eliminate duplicates Z: 21 20.997 2.151 0.239 0.703 0.950 0.700 CB 1.541 21 residues pruned to eliminate duplicates Z: 26 43.136 2.276 0.982 0.755 0.960 0.600 CB 1.587 26 residues pruned to eliminate duplicates Z: 24 17.467 2.124 0.471 0.309 0.913 0.652 CB 1.578 24 residues pruned to eliminate duplicates Z: 14 6.551 1.714 0.357 0.373 0.692 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 27 23.822 2.101 0.319 0.692 1.000 0.692 CB 1.413 27 residues pruned to eliminate duplicates Z: 13 13.929 2.217 0.485 0.276 0.917 0.500 CB 1.717 13 residues pruned to eliminate duplicates Z: 8 12.072 1.874 0.757 0.615 0.857 0.571 CB 1.449 15 residues pruned to eliminate duplicates Z: 30 24.261 2.010 0.334 0.647 1.000 0.793 CB 1.465 30 residues pruned to eliminate duplicates Z: 12 11.678 1.887 0.397 0.893 1.000 0.909 CB 0.959 12 residues pruned to eliminate duplicates Z: 27 38.817 2.289 0.763 0.725 0.923 0.654 CB 1.668 27 residues pruned to eliminate duplicates Z: 43 34.924 2.239 0.460 0.700 0.905 0.714 CB 1.518 43 residues pruned to eliminate duplicates Z: 105 56.935 2.228 0.549 0.542 0.952 0.644 CB 1.630 105 residues pruned to eliminate duplicates Z: 14 10.132 2.031 0.395 0.373 0.769 0.538 CB 1.477 14 residues pruned to eliminate duplicates Z: 16 12.232 1.944 0.531 0.459 0.867 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 12 13.512 1.984 0.502 0.874 1.000 1.000 CB 0.995 12 residues pruned to eliminate duplicates Z: 10 20.574 2.319 0.494 0.894 0.889 0.889 C 1.598 10 residues pruned to eliminate duplicates Z: 50 31.796 2.169 0.569 0.584 0.959 0.714 CB 1.283 50 residues pruned to eliminate duplicates Z: 10 12.501 1.984 0.758 0.441 1.000 0.556 CB 1.270 11 residues pruned to eliminate duplicates Z: 8 4.064 1.725 0.083 0.329 0.857 0.571 CA 1.157 8 residues pruned to eliminate duplicates Z: 20 16.557 2.037 0.336 0.389 1.000 0.684 CA 1.569 20 residues pruned to eliminate duplicates Z: 17 13.638 1.895 0.374 0.494 0.875 0.625 CB 1.506 17 residues pruned to eliminate duplicates Z: 16 9.819 1.939 0.018 0.495 0.867 0.600 CB 1.489 16 residues pruned to eliminate duplicates Z: 38 33.633 2.208 0.518 0.601 0.973 0.703 CB 1.540 38 residues pruned to eliminate duplicates Z: 100 56.478 2.272 0.516 0.564 0.929 0.657 CB 1.666 100 residues pruned to eliminate duplicates Z: 8 9.589 1.991 0.380 0.474 0.857 0.857 C 1.580 8 residues pruned to eliminate duplicates Z: 6 4.557 1.850 0.006 0.762 0.800 0.800 CB 1.085 6 residues pruned to eliminate duplicates Z: 78 55.456 2.292 0.549 0.599 0.935 0.701 CB 1.733 78 residues pruned to eliminate duplicates Z: 13 7.851 1.892 0.340 0.375 0.833 0.583 CB 1.226 13 residues pruned to eliminate duplicates Z: 37 20.595 2.171 0.355 0.328 0.833 0.556 CB 1.690 37 residues pruned to eliminate duplicates Z: 6 5.432 1.683 -0.057 0.673 1.000 0.800 CB 1.305 6 residues pruned to eliminate duplicates Z: 14 15.886 1.917 0.521 0.812 1.000 0.846 CB 1.151 14 residues pruned to eliminate duplicates Z: 15 18.120 2.029 0.279 0.913 0.929 0.929 CB 1.422 15 residues pruned to eliminate duplicates Z: 13 20.904 1.897 0.713 0.863 1.000 0.750 C 1.362 13 residues pruned to eliminate duplicates Z: 14 33.829 2.292 0.633 0.908 1.000 0.769 CA 1.781 14 residues pruned to eliminate duplicates Z: 94 62.415 2.281 0.740 0.561 0.903 0.688 CB 1.701 94 residues pruned to eliminate duplicates Z: 28 16.262 2.161 0.296 0.257 0.852 0.407 CB 1.733 28 residues pruned to eliminate duplicates Z: 12 8.513 1.837 0.153 0.512 0.818 0.545 CB 1.464 12 residues pruned to eliminate duplicates Z: 20 29.581 2.166 0.319 0.936 1.000 0.895 CB 1.655 20 residues pruned to eliminate duplicates Z: 11 5.878 1.782 -0.042 0.404 0.900 0.700 CA 1.337 11 residues pruned to eliminate duplicates Z: 15 24.962 2.114 0.379 0.930 1.000 0.929 CB 1.601 15 residues pruned to eliminate duplicates Z: 37 27.190 2.140 0.449 0.573 0.917 0.639 CB 1.485 37 residues pruned to eliminate duplicates Z: 15 11.911 1.943 0.116 0.488 0.929 0.571 CB 1.601 15 residues pruned to eliminate duplicates Z: 7 3.184 1.636 -0.030 0.638 0.833 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 14 16.430 2.226 0.702 0.505 0.923 0.692 CB 1.297 14 residues pruned to eliminate duplicates Z: 11 6.510 1.954 0.281 0.399 0.700 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 12 13.700 1.975 0.446 0.888 1.000 0.909 CB 1.042 12 residues pruned to eliminate duplicates Z: 38 32.508 2.128 0.470 0.661 0.973 0.649 CB 1.513 38 residues pruned to eliminate duplicates Z: 20 34.249 2.221 0.418 0.928 1.000 0.737 CB 1.748 20 residues pruned to eliminate duplicates Z: 73 53.380 2.309 0.519 0.630 0.931 0.625 CB 1.705 73 residues pruned to eliminate duplicates Z: 6 4.436 1.905 -0.100 0.777 0.800 0.800 CB 1.133 6 residues pruned to eliminate duplicates Z: 11 15.158 1.883 0.700 0.847 1.000 0.800 CB 1.112 11 residues pruned to eliminate duplicates Z: 80 64.380 2.292 0.811 0.618 0.937 0.696 CB 1.666 80 residues pruned to eliminate duplicates Z: 85 52.829 2.282 0.510 0.600 0.905 0.738 CB 1.681 85 residues pruned to eliminate duplicates Z: 12 6.873 1.739 0.163 0.485 0.818 0.545 CA 1.271 12 residues pruned to eliminate duplicates Z: 37 27.006 2.093 0.518 0.417 0.917 0.611 CB 1.684 37 residues pruned to eliminate duplicates Z: 12 19.834 2.140 0.337 0.862 1.000 0.727 CB 1.535 12 residues pruned to eliminate duplicates Z: 13 14.207 2.009 0.772 0.428 0.917 0.667 CB 1.354 13 residues pruned to eliminate duplicates Z: 27 14.883 2.090 0.285 0.324 0.846 0.577 CA 1.559 27 residues pruned to eliminate duplicates Z: 6 14.454 2.191 0.251 0.857 1.000 1.000 C 1.738 Z: 20 35.271 2.200 0.588 0.910 0.947 0.895 CB 1.734 20 residues pruned to eliminate duplicates Z: 33 27.715 2.106 0.692 0.630 1.000 0.750 CB 1.217 33 residues pruned to eliminate duplicates Z: 24 17.399 2.077 0.593 0.475 0.826 0.522 CB 1.361 24 residues pruned to eliminate duplicates Z: 21 34.923 2.076 0.910 0.908 0.900 0.700 CB 1.555 21 residues pruned to eliminate duplicates Z: 32 27.176 2.264 0.496 0.419 0.903 0.774 CA 1.736 32 residues pruned to eliminate duplicates Z: 37 31.855 2.164 0.431 0.624 0.972 0.694 CB 1.570 37 residues pruned to eliminate duplicates Z: 13 6.543 2.002 0.400 0.315 0.750 0.333 CB 1.103 13 residues pruned to eliminate duplicates Z: 12 13.024 2.081 0.999 0.430 0.909 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 6 12.073 2.214 0.394 0.821 0.800 0.800 CB 1.656 6 residues pruned to eliminate duplicates Z: 37 45.154 2.305 0.869 0.631 0.944 0.750 CB 1.635 37 residues pruned to eliminate duplicates Z: 15 19.478 2.089 0.226 0.900 0.929 0.929 CB 1.564 15 residues pruned to eliminate duplicates Z: 13 15.931 2.105 0.229 0.554 1.000 0.833 CA 1.687 13 residues pruned to eliminate duplicates Z: 11 6.504 1.871 0.036 0.352 0.800 0.500 C 1.557 11 residues pruned to eliminate duplicates Z: 12 30.108 2.130 0.822 0.937 1.000 0.909 CB 1.628 12 residues pruned to eliminate duplicates Z: 85 57.698 2.292 0.560 0.593 0.952 0.726 CB 1.692 85 residues pruned to eliminate duplicates Z: 12 10.620 1.850 0.315 0.909 1.000 0.909 CB 0.934 12 residues pruned to eliminate duplicates Z: 6 9.025 1.618 0.557 0.868 1.000 1.000 CB 1.171 6 residues pruned to eliminate duplicates Z: 100 68.378 2.269 0.650 0.639 0.929 0.697 CB 1.734 100 residues pruned to eliminate duplicates Z: 48 29.038 2.147 0.485 0.604 0.979 0.745 CB 1.229 48 residues pruned to eliminate duplicates Z: 12 24.789 2.193 0.508 0.891 1.000 0.909 CA 1.625 12 residues pruned to eliminate duplicates Z: 16 12.455 1.962 0.787 0.363 0.867 0.400 CB 1.226 16 residues pruned to eliminate duplicates Z: 13 37.727 2.336 0.809 0.919 1.000 0.917 CB 1.816 13 residues pruned to eliminate duplicates Z: 72 60.068 2.298 0.850 0.620 0.915 0.648 CB 1.636 72 residues pruned to eliminate duplicates Z: 12 13.370 1.946 0.798 0.276 0.909 0.636 CB 1.633 12 residues pruned to eliminate duplicates Z: 9 3.774 1.393 0.008 0.535 0.875 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 13 11.531 1.794 0.463 0.532 0.917 0.667 CB 1.341 13 residues pruned to eliminate duplicates 6 1.744 1.197 0.437 0.795 1.000 1.000 N 0.350 ? Z: 80 50.073 2.246 0.548 0.578 0.924 0.646 CB 1.627 80 residues pruned to eliminate duplicates Z: 14 8.748 1.666 0.467 0.535 0.846 0.692 CB 1.134 14 residues pruned to eliminate duplicates Z: 71 51.533 2.271 0.656 0.526 0.914 0.643 CB 1.745 71 residues pruned to eliminate duplicates Z: 6 3.850 1.664 0.164 0.601 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 24 22.866 2.270 0.586 0.330 0.913 0.652 CA 1.747 24 residues pruned to eliminate duplicates Z: 10 7.667 1.965 -0.048 0.867 1.000 1.000 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 17.502 2.268 0.321 0.883 0.900 0.800 CB 1.484 11 residues pruned to eliminate duplicates Z: 13 14.330 2.271 0.629 0.459 0.917 0.500 CB 1.272 13 residues pruned to eliminate duplicates Z: 13 19.244 1.964 0.870 0.839 1.000 0.833 CB 1.130 13 residues pruned to eliminate duplicates Z: 11 19.336 2.124 0.870 0.525 1.000 0.600 CB 1.502 11 residues pruned to eliminate duplicates Z: 13 13.724 1.926 0.452 0.794 0.833 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 6 3.442 1.116 0.888 0.763 1.000 0.800 CB 0.578 Z: 13 25.217 2.111 0.629 0.877 1.000 0.750 CB 1.538 13 residues pruned to eliminate duplicates Z: 40 30.806 2.186 0.535 0.458 0.949 0.718 CB 1.618 40 residues pruned to eliminate duplicates Z: 59 42.084 2.202 0.731 0.546 0.879 0.569 CB 1.577 59 residues pruned to eliminate duplicates Z: 11 11.455 1.742 0.578 0.594 1.000 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 36 26.417 2.213 0.352 0.391 0.943 0.571 CB 1.777 36 residues pruned to eliminate duplicates Z: 12 19.005 2.049 0.737 0.549 0.909 0.545 CA 1.688 12 residues pruned to eliminate duplicates Z: 8 4.363 1.482 0.197 0.309 1.000 0.286 CB 1.149 Z: 11 11.654 2.036 0.192 0.905 1.000 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 9 8.867 1.669 0.307 0.524 1.000 0.750 CA 1.404 9 residues pruned to eliminate duplicates Z: 25 18.559 2.067 0.586 0.355 0.875 0.542 CB 1.545 25 residues pruned to eliminate duplicates Z: 37 27.988 2.204 0.515 0.585 0.972 0.667 CB 1.324 37 residues pruned to eliminate duplicates Z: 35 42.751 2.282 0.772 0.671 0.941 0.618 CB 1.645 35 residues pruned to eliminate duplicates Z: 13 20.726 2.311 0.116 0.926 0.917 0.917 CA 1.774 13 residues pruned to eliminate duplicates Z: 8 7.594 1.640 0.408 0.709 1.000 0.714 CA 1.028 8 residues pruned to eliminate duplicates Z: 36 26.045 2.184 0.516 0.395 0.857 0.686 CB 1.732 36 residues pruned to eliminate duplicates Z: 32 41.070 2.285 0.828 0.633 0.968 0.710 CB 1.611 32 residues pruned to eliminate duplicates Z: 40 28.819 2.111 0.660 0.563 0.949 0.692 CB 1.306 40 residues pruned to eliminate duplicates Z: 91 51.865 2.247 0.481 0.570 0.922 0.656 CB 1.666 91 residues pruned to eliminate duplicates Z: 16 17.920 2.096 0.393 0.428 1.000 0.667 CA 1.708 16 residues pruned to eliminate duplicates Z: 10 5.441 1.566 0.190 0.494 0.778 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 50 31.203 2.135 0.557 0.555 0.939 0.673 CB 1.353 50 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 4.057 1.448 0.392 0.301 0.889 0.556 CA 0.942 Z: 6 4.270 1.871 0.369 0.141 0.800 0.400 C 1.453 6 residues pruned to eliminate duplicates Z: 6 5.700 1.602 0.590 0.238 1.000 0.400 C 1.355 6 residues pruned to eliminate duplicates Z: 12 16.360 2.160 1.028 0.359 0.909 0.455 CB 1.441 12 residues pruned to eliminate duplicates Z: 27 22.074 2.189 0.703 0.390 0.885 0.615 CB 1.475 38 residues pruned to eliminate duplicates Z: 13 14.955 2.140 0.808 0.432 0.917 0.667 CB 1.306 Z: 6 6.071 1.763 0.649 0.464 0.800 0.600 CB 1.210 6 residues pruned to eliminate duplicates Z: 13 14.279 2.033 0.709 0.440 0.917 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 14 14.389 1.996 0.343 0.527 0.923 0.615 CA 1.570 14 residues pruned to eliminate duplicates Z: 14 12.803 2.007 0.054 0.550 1.000 0.538 C 1.598 14 residues pruned to eliminate duplicates Z: 17 10.828 1.892 0.237 0.430 0.875 0.562 CB 1.421 17 residues pruned to eliminate duplicates Z: 15 12.174 1.979 0.185 0.501 0.857 0.714 CA 1.616 15 residues pruned to eliminate duplicates Z: 15 15.514 2.024 0.335 0.562 0.857 0.786 CA 1.686 15 residues pruned to eliminate duplicates Z: 17 12.705 1.898 0.504 0.430 0.812 0.625 CB 1.473 17 residues pruned to eliminate duplicates Z: 15 13.997 1.993 0.255 0.532 0.857 0.714 CA 1.690 15 residues pruned to eliminate duplicates Z: 15 10.065 1.970 0.123 0.433 0.857 0.571 C 1.521 15 residues pruned to eliminate duplicates Z: 14 14.749 1.989 0.513 0.512 0.846 0.846 CA 1.587 14 residues pruned to eliminate duplicates Z: 90 50.546 2.248 0.521 0.571 0.910 0.674 CB 1.608 90 residues pruned to eliminate duplicates Z: 65 43.947 2.260 0.474 0.513 0.906 0.656 CB 1.797 65 residues pruned to eliminate duplicates Z: 78 51.287 2.277 0.561 0.555 0.909 0.701 CB 1.714 78 residues pruned to eliminate duplicates Z: 109 63.062 2.276 0.613 0.551 0.926 0.676 CB 1.699 109 residues pruned to eliminate duplicates Z: 7 3.959 1.516 0.516 0.306 0.833 0.500 C 1.047 7 residues pruned to eliminate duplicates Z: 93 54.702 2.297 0.574 0.538 0.924 0.620 CB 1.644 93 residues pruned to eliminate duplicates Z: 100 59.951 2.303 0.534 0.549 0.939 0.687 CB 1.730 100 residues pruned to eliminate duplicates Z: 41 39.021 2.329 0.489 0.539 0.975 0.675 CB 1.755 41 residues pruned to eliminate duplicates Z: 42 36.735 2.239 0.649 0.452 0.951 0.659 CB 1.717 42 residues pruned to eliminate duplicates Z: 89 55.144 2.293 0.590 0.564 0.920 0.659 CB 1.647 89 residues pruned to eliminate duplicates Z: 23 20.814 2.318 0.449 0.340 0.864 0.545 CB 1.821 23 residues pruned to eliminate duplicates Z: 105 56.941 2.273 0.512 0.538 0.923 0.683 CB 1.697 115 residues pruned to eliminate duplicates Z: 53 41.195 2.296 0.494 0.524 0.923 0.635 CB 1.761 53 residues pruned to eliminate duplicates Z: 87 60.816 2.320 0.607 0.575 0.953 0.686 CB 1.715 87 residues pruned to eliminate duplicates Z: 30 16.895 2.219 0.310 0.303 0.828 0.552 CB 1.624 30 residues pruned to eliminate duplicates Z: 42 32.702 2.226 0.543 0.478 0.902 0.610 CB 1.684 42 residues pruned to eliminate duplicates Z: 58 39.004 2.253 0.495 0.477 0.877 0.614 CB 1.789 58 residues pruned to eliminate duplicates Z: 53 37.775 2.256 0.527 0.449 0.904 0.577 CB 1.772 53 residues pruned to eliminate duplicates Z: 91 59.556 2.295 0.522 0.594 0.944 0.711 CB 1.740 91 residues pruned to eliminate duplicates Z: 78 54.895 2.309 0.576 0.589 0.935 0.675 CB 1.688 78 residues pruned to eliminate duplicates Z: 42 34.363 2.284 0.530 0.467 0.927 0.561 CB 1.713 42 residues pruned to eliminate duplicates Z: 62 55.359 2.326 0.673 0.606 0.984 0.754 CB 1.675 62 residues pruned to eliminate duplicates Z: 56 37.463 2.226 0.570 0.474 0.873 0.473 CB 1.700 56 residues pruned to eliminate duplicates Z: 103 57.768 2.288 0.524 0.549 0.922 0.598 CB 1.697 103 residues pruned to eliminate duplicates Z: 89 53.358 2.291 0.454 0.567 0.932 0.705 CB 1.717 89 residues pruned to eliminate duplicates Z: 45 43.419 2.300 0.713 0.558 0.909 0.705 CB 1.727 45 residues pruned to eliminate duplicates Z: 91 55.090 2.283 0.595 0.563 0.878 0.633 CB 1.709 91 residues pruned to eliminate duplicates Z: 90 55.898 2.276 0.491 0.575 0.944 0.685 CB 1.722 90 residues pruned to eliminate duplicates Z: 53 43.737 2.316 0.602 0.526 0.942 0.635 CB 1.691 53 residues pruned to eliminate duplicates Z: 92 56.826 2.305 0.578 0.552 0.923 0.659 CB 1.687 92 residues pruned to eliminate duplicates Z: 62 53.446 2.327 0.622 0.622 0.934 0.705 CB 1.729 62 residues pruned to eliminate duplicates Z: 85 59.743 2.337 0.554 0.590 0.940 0.702 CB 1.751 85 residues pruned to eliminate duplicates Z: 65 48.499 2.277 0.578 0.583 0.953 0.625 CB 1.634 65 residues pruned to eliminate duplicates Z: 26 39.893 2.243 0.699 0.717 1.000 0.920 CB 1.720 26 residues pruned to eliminate duplicates Z: 87 58.789 2.311 0.573 0.588 0.942 0.698 CB 1.703 87 residues pruned to eliminate duplicates Z: 56 37.935 2.199 0.532 0.493 0.891 0.673 CB 1.715 56 residues pruned to eliminate duplicates Z: 54 45.856 2.316 0.592 0.537 0.925 0.717 CB 1.781 54 residues pruned to eliminate duplicates Z: 50 49.511 2.302 0.707 0.578 0.939 0.714 CB 1.778 50 residues pruned to eliminate duplicates Z: 53 34.982 2.139 0.465 0.523 0.942 0.731 CB 1.605 53 residues pruned to eliminate duplicates Z: 103 60.177 2.300 0.570 0.565 0.912 0.706 CB 1.699 103 residues pruned to eliminate duplicates Z: 68 54.166 2.343 0.573 0.655 0.925 0.701 CB 1.679 68 residues pruned to eliminate duplicates Z: 109 61.873 2.284 0.583 0.548 0.926 0.676 CB 1.696 109 residues pruned to eliminate duplicates Z: 90 59.382 2.283 0.586 0.583 0.933 0.730 CB 1.721 90 residues pruned to eliminate duplicates Z: 79 59.077 2.324 0.599 0.619 0.923 0.692 CB 1.742 79 residues pruned to eliminate duplicates Z: 85 67.235 2.327 0.685 0.607 0.976 0.726 CB 1.731 85 residues pruned to eliminate duplicates Z: 100 61.328 2.301 0.561 0.568 0.939 0.687 CB 1.711 100 residues pruned to eliminate duplicates Z: 49 42.419 2.335 0.625 0.601 0.896 0.667 CB 1.636 49 residues pruned to eliminate duplicates Z: 66 49.667 2.265 0.632 0.525 0.908 0.646 CB 1.791 66 residues pruned to eliminate duplicates Z: 65 42.482 2.203 0.606 0.465 0.906 0.656 CB 1.717 65 residues pruned to eliminate duplicates Z: 62 42.643 2.300 0.521 0.574 0.902 0.656 CB 1.612 62 residues pruned to eliminate duplicates Z: 94 61.106 2.309 0.638 0.556 0.925 0.688 CB 1.716 94 residues pruned to eliminate duplicates Z: 75 55.975 2.297 0.651 0.594 0.932 0.662 CB 1.682 75 residues pruned to eliminate duplicates Z: 91 59.097 2.279 0.535 0.574 0.956 0.711 CB 1.735 91 residues pruned to eliminate duplicates Z: 97 58.535 2.318 0.605 0.552 0.896 0.688 CB 1.704 97 residues pruned to eliminate duplicates Z: 102 59.028 2.271 0.570 0.556 0.911 0.693 CB 1.712 102 residues pruned to eliminate duplicates Z: 28 28.459 2.244 0.403 0.718 0.889 0.704 CB 1.607 28 residues pruned to eliminate duplicates Z: 104 64.768 2.302 0.635 0.545 0.942 0.650 CB 1.723 104 residues pruned to eliminate duplicates Z: 38 39.690 2.311 0.643 0.620 0.946 0.703 CB 1.623 38 residues pruned to eliminate duplicates Z: 73 50.928 2.253 0.598 0.598 0.889 0.722 CB 1.708 73 residues pruned to eliminate duplicates Z: 43 36.023 2.275 0.566 0.586 0.905 0.619 CB 1.587 43 residues pruned to eliminate duplicates Z: 44 36.904 2.302 0.512 0.579 0.907 0.698 CB 1.653 44 residues pruned to eliminate duplicates Z: 55 38.503 2.221 0.545 0.525 0.926 0.537 CB 1.608 55 residues pruned to eliminate duplicates Z: 92 56.577 2.268 0.655 0.546 0.912 0.659 CB 1.656 92 residues pruned to eliminate duplicates Z: 27 36.842 2.237 0.623 0.786 0.962 0.615 CB 1.609 27 residues pruned to eliminate duplicates Z: 41 39.416 2.221 0.760 0.593 0.900 0.600 CB 1.621 41 residues pruned to eliminate duplicates Z: 89 59.246 2.276 0.678 0.560 0.909 0.614 CB 1.716 89 residues pruned to eliminate duplicates Z: 40 42.232 2.302 0.629 0.599 0.974 0.590 CB 1.684 40 residues pruned to eliminate duplicates Z: 26 39.350 2.277 0.900 0.745 0.920 0.720 CB 1.588 26 residues pruned to eliminate duplicates Z: 102 68.459 2.273 0.791 0.571 0.911 0.653 CB 1.716 112 residues pruned to eliminate duplicates Z: 21 45.431 2.126 1.004 0.951 1.000 0.650 CB 1.643 21 residues pruned to eliminate duplicates Z: 93 63.902 2.274 0.672 0.605 0.924 0.696 CB 1.717 93 residues pruned to eliminate duplicates Z: 102 72.327 2.305 0.798 0.569 0.950 0.624 CB 1.709 102 residues pruned to eliminate duplicates Z: 40 47.263 2.264 0.876 0.616 0.949 0.641 CB 1.683 40 residues pruned to eliminate duplicates Z: 29 35.187 2.196 0.836 0.702 0.893 0.571 CB 1.537 29 residues pruned to eliminate duplicates Z: 60 53.317 2.301 0.811 0.588 0.898 0.644 CB 1.703 60 residues pruned to eliminate duplicates Z: 89 71.228 2.301 0.892 0.578 0.955 0.693 CB 1.694 89 residues pruned to eliminate duplicates Z: 97 62.152 2.259 0.687 0.559 0.938 0.625 CB 1.676 97 residues pruned to eliminate duplicates Z: 104 58.740 2.255 0.647 0.510 0.903 0.612 CB 1.709 104 residues pruned to eliminate duplicates Z: 100 59.280 2.279 0.666 0.521 0.899 0.657 CB 1.710 100 residues pruned to eliminate duplicates Z: 92 63.358 2.287 0.776 0.558 0.923 0.659 CB 1.675 92 residues pruned to eliminate duplicates Z: 39 46.387 2.312 0.820 0.618 0.947 0.526 CB 1.689 39 residues pruned to eliminate duplicates Z: 101 67.742 2.298 0.723 0.553 0.930 0.660 CB 1.748 101 residues pruned to eliminate duplicates Z: 41 40.254 2.192 0.859 0.574 0.925 0.575 CB 1.572 41 residues pruned to eliminate duplicates Z: 32 20.658 2.091 0.471 0.322 0.903 0.516 CB 1.624 32 residues pruned to eliminate duplicates Z: 102 68.148 2.334 0.758 0.546 0.911 0.663 CB 1.734 102 residues pruned to eliminate duplicates Z: 27 15.305 2.140 0.424 0.335 0.731 0.538 CB 1.615 27 residues pruned to eliminate duplicates Z: 107 63.655 2.289 0.677 0.529 0.915 0.642 CB 1.710 107 residues pruned to eliminate duplicates Z: 102 67.078 2.257 0.707 0.570 0.950 0.663 CB 1.703 102 residues pruned to eliminate duplicates Z: 42 37.981 2.232 0.707 0.545 0.951 0.585 CB 1.566 42 residues pruned to eliminate duplicates Z: 116 63.123 2.212 0.685 0.510 0.965 0.609 CB 1.620 129 residues pruned to eliminate duplicates Z: 52 41.195 2.261 0.664 0.524 0.902 0.588 CB 1.660 52 residues pruned to eliminate duplicates Z: 16 9.189 2.116 0.365 0.272 0.733 0.533 CB 1.450 16 residues pruned to eliminate duplicates Z: 102 58.258 2.277 0.579 0.519 0.911 0.663 CB 1.736 102 residues pruned to eliminate duplicates Z: 15 12.021 2.076 0.183 0.376 0.929 0.571 CA 1.609 15 residues pruned to eliminate duplicates Z: 14 11.983 1.951 0.336 0.396 1.000 0.538 C 1.423 14 residues pruned to eliminate duplicates Z: 76 51.710 2.258 0.725 0.519 0.907 0.587 CB 1.660 76 residues pruned to eliminate duplicates Z: 53 40.579 2.239 0.695 0.522 0.885 0.558 CB 1.640 53 residues pruned to eliminate duplicates Z: 29 22.352 2.263 0.513 0.348 0.893 0.571 CB 1.628 29 residues pruned to eliminate duplicates Z: 14 11.405 1.989 0.562 0.424 0.769 0.615 CB 1.432 14 residues pruned to eliminate duplicates Z: 37 22.013 2.102 0.545 0.410 0.861 0.500 CB 1.442 37 residues pruned to eliminate duplicates Z: 23 19.294 2.122 0.409 0.527 0.909 0.682 CB 1.473 23 residues pruned to eliminate duplicates Z: 13 9.631 1.998 0.237 0.334 0.917 0.500 CB 1.471 13 residues pruned to eliminate duplicates Z: 15 6.750 1.871 0.213 0.339 0.714 0.571 C 1.326 15 residues pruned to eliminate duplicates Z: 17 9.619 1.777 0.410 0.349 0.938 0.688 C 1.205 17 residues pruned to eliminate duplicates Z: 8 10.507 1.977 0.808 0.402 0.857 0.714 CA 1.437 8 residues pruned to eliminate duplicates Z: 24 16.488 2.217 0.380 0.497 0.913 0.696 CB 1.235 24 residues pruned to eliminate duplicates Z: 75 36.862 2.151 0.433 0.598 0.946 0.676 CB 1.339 75 residues pruned to eliminate duplicates Z: 50 29.297 2.191 0.433 0.594 0.959 0.776 CB 1.270 50 residues pruned to eliminate duplicates Z: 13 14.709 2.252 0.182 0.762 0.917 0.750 CB 1.380 13 residues pruned to eliminate duplicates Z: 73 36.917 2.180 0.428 0.593 0.944 0.736 CB 1.354 73 residues pruned to eliminate duplicates Z: 37 26.711 2.147 0.506 0.641 0.944 0.833 CB 1.278 37 residues pruned to eliminate duplicates Z: 39 25.141 2.167 0.489 0.533 0.947 0.658 CB 1.292 39 residues pruned to eliminate duplicates Z: 63 34.177 2.125 0.485 0.555 0.935 0.613 CB 1.394 63 residues pruned to eliminate duplicates Z: 63 34.644 2.178 0.534 0.542 0.952 0.645 CB 1.328 63 residues pruned to eliminate duplicates Z: 50 30.781 2.173 0.575 0.575 0.939 0.694 CB 1.273 50 residues pruned to eliminate duplicates Z: 54 25.689 2.082 0.517 0.526 0.925 0.679 CB 1.177 54 residues pruned to eliminate duplicates Z: 52 29.976 2.168 0.506 0.564 0.961 0.706 CB 1.257 52 residues pruned to eliminate duplicates Z: 61 33.568 2.138 0.419 0.600 0.950 0.717 CB 1.367 61 residues pruned to eliminate duplicates Z: 16 15.198 2.288 0.711 0.391 0.867 0.400 CB 1.298 16 residues pruned to eliminate duplicates Z: 55 30.827 2.116 0.550 0.576 0.944 0.593 CB 1.259 55 residues pruned to eliminate duplicates Z: 74 37.684 2.133 0.482 0.607 0.945 0.671 CB 1.333 74 residues pruned to eliminate duplicates Z: 47 22.144 2.013 0.517 0.465 0.870 0.543 CB 1.274 47 residues pruned to eliminate duplicates Z: 39 27.047 2.167 0.446 0.577 0.921 0.658 CB 1.411 39 residues pruned to eliminate duplicates Z: 45 25.670 2.125 0.397 0.539 0.932 0.705 CB 1.345 45 residues pruned to eliminate duplicates Z: 61 36.202 2.182 0.484 0.586 0.933 0.683 CB 1.424 61 residues pruned to eliminate duplicates Z: 39 29.366 2.200 0.576 0.568 0.895 0.605 CB 1.438 39 residues pruned to eliminate duplicates Z: 39 32.443 2.180 0.565 0.565 0.974 0.684 CB 1.487 39 residues pruned to eliminate duplicates Z: 76 41.608 2.127 0.497 0.631 0.987 0.720 CB 1.352 76 residues pruned to eliminate duplicates Z: 29 25.808 2.041 0.332 0.647 1.000 0.679 CB 1.563 29 residues pruned to eliminate duplicates Z: 27 26.117 2.108 0.448 0.627 0.962 0.654 CB 1.548 27 residues pruned to eliminate duplicates Z: 28 23.641 2.065 0.317 0.659 0.963 0.667 CB 1.499 28 residues pruned to eliminate duplicates Z: 28 22.205 2.044 0.233 0.650 0.963 0.593 CB 1.530 28 residues pruned to eliminate duplicates Z: 22 17.302 2.100 0.327 0.536 0.905 0.619 CB 1.446 22 residues pruned to eliminate duplicates Z: 23 24.591 2.152 0.303 0.709 0.955 0.818 CB 1.620 23 residues pruned to eliminate duplicates Z: 29 25.179 2.052 0.407 0.626 1.000 0.786 CB 1.464 29 residues pruned to eliminate duplicates Z: 24 24.193 2.154 0.356 0.711 0.957 0.783 CB 1.492 24 residues pruned to eliminate duplicates Z: 28 22.204 2.032 0.350 0.608 0.926 0.704 CB 1.519 28 residues pruned to eliminate duplicates Z: 23 27.469 2.139 0.362 0.702 1.000 0.773 CB 1.673 23 residues pruned to eliminate duplicates Z: 28 27.664 2.080 0.441 0.627 0.963 0.704 CB 1.637 27 residues pruned to eliminate duplicates Z: 8 15.466 2.170 0.262 0.889 1.000 0.714 CB 1.536 8 residues pruned to eliminate duplicates Z: 17 18.782 2.098 0.302 0.746 0.875 0.688 CB 1.576 17 residues pruned to eliminate duplicates Z: 23 32.245 2.132 0.565 0.735 1.000 0.818 CB 1.668 23 residues pruned to eliminate duplicates Z: 28 28.935 2.055 0.625 0.647 0.963 0.741 CB 1.510 28 residues pruned to eliminate duplicates Z: 27 29.089 2.028 0.739 0.638 0.962 0.615 CB 1.478 27 residues pruned to eliminate duplicates Z: 20 28.137 2.084 0.578 0.704 1.000 0.632 CB 1.630 20 residues pruned to eliminate duplicates Z: 22 27.004 2.062 0.719 0.704 0.952 0.571 CB 1.449 22 residues pruned to eliminate duplicates Z: 84 39.006 2.093 0.574 0.558 0.952 0.651 CB 1.290 84 residues pruned to eliminate duplicates Z: 28 27.636 2.124 0.495 0.631 0.926 0.667 CB 1.600 28 residues pruned to eliminate duplicates Z: 29 28.101 2.049 0.598 0.644 0.964 0.643 CB 1.470 29 residues pruned to eliminate duplicates Z: 23 32.883 2.081 0.734 0.679 1.000 0.682 CB 1.648 23 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 182 CC for partial structure against native data = 39.19 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.370, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.418, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.501, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.508, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.534, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.540, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.820 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1650 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 30.913 2.169 0.559 0.896 0.900 0.800 CB 1.627 B: 19 34.347 2.346 0.360 0.937 1.000 0.889 CB 1.766 20 residues pruned to eliminate duplicates C: 54 41.470 2.228 0.647 0.504 0.925 0.736 CB 1.672 D: 12 24.874 2.283 0.420 0.881 1.000 0.909 C 1.675 E: 12 22.734 2.261 0.362 0.869 1.000 0.909 C 1.626 12 residues pruned to eliminate duplicates F: 21 36.469 2.119 0.666 0.909 1.000 0.850 CB 1.640 20 residues pruned to eliminate duplicates G: 15 33.694 2.158 0.869 0.888 1.000 0.714 CB 1.609 15 residues pruned to eliminate duplicates H: 13 26.361 2.258 0.691 0.915 0.917 0.833 CB 1.537 13 residues pruned to eliminate duplicates I: 13 14.056 2.011 0.038 0.895 0.917 0.833 CB 1.520 J: 16 23.773 1.998 0.447 0.882 1.000 0.933 CB 1.536 16 residues pruned to eliminate duplicates K: 20 39.552 2.231 0.686 0.886 1.000 0.737 CB 1.740 21 residues pruned to eliminate duplicates L: 16 23.281 2.084 0.239 0.918 1.000 0.867 CB 1.642 12 residues pruned to eliminate duplicates M: 14 32.335 2.281 0.628 0.899 1.000 0.923 CB 1.727 14 residues pruned to eliminate duplicates N: 14 10.456 1.844 0.277 0.539 0.923 0.615 CB 1.284 10 residues pruned to eliminate duplicates O: 15 21.907 2.121 0.231 0.912 1.000 0.714 CB 1.587 16 residues pruned to eliminate duplicates P: 14 26.071 2.272 0.481 0.889 1.000 0.692 CB 1.547 14 residues pruned to eliminate duplicates Q: 14 27.442 2.306 0.488 0.893 1.000 0.846 CB 1.592 14 residues pruned to eliminate duplicates R: 16 20.017 2.071 0.162 0.927 0.933 0.933 CB 1.613 16 residues pruned to eliminate duplicates S: 13 14.717 2.151 0.395 0.831 0.917 0.917 CB 1.160 T: 15 26.710 2.153 0.510 0.918 0.929 0.643 CB 1.667 15 residues pruned to eliminate duplicates U: 16 21.199 2.050 0.191 0.907 1.000 0.800 CB 1.593 16 residues pruned to eliminate duplicates V: 12 24.865 2.287 0.473 0.891 1.000 0.909 C 1.599 12 residues pruned to eliminate duplicates W: 13 22.197 2.125 0.330 0.865 1.000 0.750 C 1.661 13 residues pruned to eliminate duplicates X: 21 32.095 2.165 0.425 0.944 1.000 0.950 CB 1.611 21 residues pruned to eliminate duplicates Y: 19 25.887 2.240 0.237 0.936 0.944 0.944 CB 1.623 19 residues pruned to eliminate duplicates Z: 14 31.896 2.282 0.672 0.882 1.000 0.846 CB 1.678 14 residues pruned to eliminate duplicates Z: 14 30.114 2.313 0.574 0.898 1.000 0.846 CB 1.641 14 residues pruned to eliminate duplicates Z: 16 26.111 2.080 0.456 0.932 1.000 0.933 CB 1.554 16 residues pruned to eliminate duplicates Z: 14 30.707 2.299 0.560 0.892 1.000 0.769 CB 1.706 14 residues pruned to eliminate duplicates Z: 11 25.124 2.400 0.249 0.931 1.000 0.800 CB 1.853 12 residues pruned to eliminate duplicates Z: 102 63.782 2.263 0.722 0.551 0.931 0.693 CB 1.664 78 residues pruned to eliminate duplicates Z: 14 34.511 2.309 0.802 0.907 1.000 0.846 CB 1.636 14 residues pruned to eliminate duplicates Z: 25 27.742 2.087 0.552 0.715 0.958 0.792 CB 1.502 16 residues pruned to eliminate duplicates Z: 21 29.773 2.139 0.437 0.897 0.950 0.900 CB 1.631 21 residues pruned to eliminate duplicates Z: 14 19.151 2.075 0.588 0.819 1.000 0.923 CB 1.223 13 residues pruned to eliminate duplicates Z: 87 69.872 2.308 0.793 0.594 0.953 0.698 CB 1.746 101 residues pruned to eliminate duplicates Z: 33 51.639 2.361 0.821 0.714 0.969 0.531 CB 1.806 33 residues pruned to eliminate duplicates Z: 39 50.584 2.332 0.834 0.623 0.974 0.632 CB 1.754 40 residues pruned to eliminate duplicates Z: 100 59.875 2.300 0.576 0.550 0.929 0.657 CB 1.701 87 residues pruned to eliminate duplicates Z: 16 27.615 2.089 0.481 0.947 1.000 0.867 CB 1.592 16 residues pruned to eliminate duplicates Z: 96 57.762 2.305 0.613 0.558 0.905 0.632 CB 1.664 96 residues pruned to eliminate duplicates Z: 13 20.162 2.193 0.509 0.840 1.000 0.833 CB 1.312 13 residues pruned to eliminate duplicates Z: 13 27.546 2.141 0.740 0.854 1.000 0.750 C 1.576 12 residues pruned to eliminate duplicates Z: 12 17.483 2.212 0.455 0.846 1.000 1.000 CB 1.217 12 residues pruned to eliminate duplicates Z: 14 29.077 2.263 0.536 0.896 1.000 0.923 CB 1.661 14 residues pruned to eliminate duplicates Z: 21 36.528 2.169 0.769 0.856 0.950 0.750 CB 1.652 21 residues pruned to eliminate duplicates Z: 13 19.281 2.120 0.105 0.869 1.000 1.000 CA 1.735 13 residues pruned to eliminate duplicates Z: 89 55.264 2.246 0.607 0.580 0.920 0.648 CB 1.641 88 residues pruned to eliminate duplicates Z: 13 15.635 2.178 0.330 0.847 1.000 0.833 CB 1.156 13 residues pruned to eliminate duplicates Z: 7 12.202 1.988 0.217 0.859 1.000 0.833 C 1.514 7 residues pruned to eliminate duplicates Z: 74 44.696 2.270 0.440 0.604 0.959 0.712 CB 1.511 50 residues pruned to eliminate duplicates Z: 39 43.048 2.290 0.826 0.600 0.895 0.526 CB 1.697 39 residues pruned to eliminate duplicates Z: 11 26.955 2.404 0.396 0.914 1.000 0.800 C 1.796 11 residues pruned to eliminate duplicates Z: 21 37.177 2.120 0.869 0.902 0.900 0.850 CB 1.663 21 residues pruned to eliminate duplicates Z: 65 65.885 2.276 0.864 0.692 0.953 0.656 CB 1.708 65 residues pruned to eliminate duplicates Z: 18 31.473 2.322 0.304 0.941 1.000 0.941 CB 1.749 18 residues pruned to eliminate duplicates Z: 20 35.012 2.256 0.517 0.915 1.000 0.842 CB 1.659 20 residues pruned to eliminate duplicates Z: 13 16.923 2.078 0.464 0.847 1.000 0.917 CB 1.192 13 residues pruned to eliminate duplicates Z: 13 20.036 2.082 0.272 0.816 1.000 0.583 CB 1.660 13 residues pruned to eliminate duplicates Z: 14 20.826 2.093 0.617 0.823 1.000 0.923 CB 1.290 14 residues pruned to eliminate duplicates Z: 24 21.386 2.140 0.227 0.665 0.913 0.739 CB 1.597 24 residues pruned to eliminate duplicates Z: 21 36.951 2.177 0.805 0.912 0.900 0.900 CB 1.655 21 residues pruned to eliminate duplicates Z: 23 22.869 2.112 0.232 0.700 1.000 0.818 CB 1.561 23 residues pruned to eliminate duplicates Z: 12 16.916 2.108 0.491 0.886 1.000 0.909 CB 1.171 12 residues pruned to eliminate duplicates Z: 15 18.495 2.120 0.632 0.393 0.929 0.429 CB 1.723 15 residues pruned to eliminate duplicates Z: 13 23.573 2.060 0.552 0.863 1.000 0.833 C 1.561 13 residues pruned to eliminate duplicates Z: 8 11.261 1.739 0.338 0.871 1.000 0.857 C 1.334 8 residues pruned to eliminate duplicates Z: 12 23.164 2.255 0.243 0.880 1.000 0.909 CB 1.805 12 residues pruned to eliminate duplicates Z: 76 55.319 2.287 0.616 0.580 0.973 0.720 CB 1.645 76 residues pruned to eliminate duplicates Z: 48 42.128 2.310 0.541 0.589 0.915 0.702 CB 1.732 48 residues pruned to eliminate duplicates Z: 66 51.755 2.325 0.624 0.576 0.938 0.646 CB 1.684 66 residues pruned to eliminate duplicates Z: 11 13.614 1.844 1.123 0.529 1.000 0.700 CB 1.068 Z: 21 27.170 2.155 0.375 0.918 0.950 0.900 CB 1.522 21 residues pruned to eliminate duplicates Z: 6 8.614 1.840 0.411 0.788 0.800 0.600 CA 1.439 6 residues pruned to eliminate duplicates Z: 26 21.294 2.117 0.789 0.387 0.880 0.560 CB 1.441 37 residues pruned to eliminate duplicates Z: 52 42.865 2.271 0.703 0.529 0.882 0.647 CB 1.709 40 residues pruned to eliminate duplicates Z: 40 44.715 2.285 0.781 0.613 0.949 0.513 CB 1.667 40 residues pruned to eliminate duplicates Z: 16 35.035 2.073 0.863 0.940 1.000 0.933 CB 1.626 16 residues pruned to eliminate duplicates Z: 15 21.110 2.137 0.139 0.925 1.000 0.929 CB 1.626 15 residues pruned to eliminate duplicates Z: 17 23.951 1.956 0.491 0.888 0.938 0.938 C 1.578 17 residues pruned to eliminate duplicates Z: 6 7.121 1.847 0.403 0.787 0.800 0.600 CA 1.194 6 residues pruned to eliminate duplicates Z: 65 39.886 2.231 0.424 0.572 0.953 0.609 CB 1.536 65 residues pruned to eliminate duplicates Z: 8 8.139 1.823 0.160 0.842 0.857 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 86 53.657 2.274 0.587 0.549 0.929 0.718 CB 1.654 86 residues pruned to eliminate duplicates Z: 28 25.803 2.284 0.426 0.525 0.963 0.741 CB 1.545 28 residues pruned to eliminate duplicates Z: 12 23.066 2.210 0.482 0.865 0.909 0.727 C 1.711 12 residues pruned to eliminate duplicates Z: 63 42.704 2.215 0.554 0.547 0.919 0.661 CB 1.636 63 residues pruned to eliminate duplicates Z: 97 59.417 2.283 0.515 0.578 0.958 0.719 CB 1.698 96 residues pruned to eliminate duplicates Z: 41 27.686 2.182 0.338 0.577 0.950 0.650 CB 1.466 41 residues pruned to eliminate duplicates Z: 54 39.953 2.207 0.678 0.533 0.906 0.642 CB 1.584 54 residues pruned to eliminate duplicates Z: 21 39.936 2.155 0.999 0.880 0.900 0.800 CB 1.669 21 residues pruned to eliminate duplicates Z: 99 66.368 2.253 0.729 0.569 0.949 0.622 CB 1.697 99 residues pruned to eliminate duplicates Z: 35 23.012 2.172 0.350 0.386 0.912 0.618 CB 1.666 35 residues pruned to eliminate duplicates Z: 14 21.694 2.066 0.701 0.821 1.000 0.923 CB 1.296 14 residues pruned to eliminate duplicates Z: 15 28.537 2.121 0.542 0.915 1.000 0.857 CB 1.647 15 residues pruned to eliminate duplicates Z: 102 59.660 2.297 0.589 0.543 0.931 0.683 CB 1.676 102 residues pruned to eliminate duplicates Z: 7 12.823 1.912 0.654 0.868 0.833 0.500 C 1.452 7 residues pruned to eliminate duplicates Z: 17 25.305 1.904 0.708 0.886 0.938 0.750 C 1.498 17 residues pruned to eliminate duplicates Z: 13 18.208 2.092 0.127 0.869 1.000 0.917 C 1.629 13 residues pruned to eliminate duplicates Z: 35 22.507 2.159 0.396 0.356 0.882 0.588 CB 1.695 35 residues pruned to eliminate duplicates Z: 30 23.089 2.005 0.385 0.603 0.966 0.690 CB 1.451 30 residues pruned to eliminate duplicates Z: 35 42.102 2.191 0.848 0.656 0.941 0.765 CB 1.639 35 residues pruned to eliminate duplicates Z: 20 43.236 2.238 0.876 0.935 0.947 0.895 CB 1.739 20 residues pruned to eliminate duplicates Z: 22 21.473 2.154 0.217 0.721 0.905 0.762 CB 1.619 22 residues pruned to eliminate duplicates Z: 21 31.545 2.160 0.404 0.884 1.000 0.800 CB 1.680 21 residues pruned to eliminate duplicates Z: 12 28.524 2.216 0.568 0.911 1.000 0.636 C 1.754 12 residues pruned to eliminate duplicates Z: 6 4.850 1.800 -0.009 0.699 0.800 0.600 C 1.268 6 residues pruned to eliminate duplicates Z: 100 53.885 2.269 0.517 0.552 0.909 0.626 CB 1.646 100 residues pruned to eliminate duplicates Z: 13 11.362 2.145 0.725 0.410 0.917 0.500 CB 1.063 13 residues pruned to eliminate duplicates Z: 13 10.147 1.937 0.336 0.484 0.833 0.833 CA 1.381 13 residues pruned to eliminate duplicates Z: 78 57.480 2.260 0.825 0.578 0.870 0.558 CB 1.692 78 residues pruned to eliminate duplicates Z: 6 5.032 1.749 -0.310 0.819 1.000 0.600 C 1.414 6 residues pruned to eliminate duplicates Z: 10 4.836 1.726 0.212 0.440 0.667 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 21 35.555 2.097 0.868 0.879 0.900 0.650 CB 1.635 21 residues pruned to eliminate duplicates Z: 8 6.789 1.995 0.247 0.371 0.857 0.571 CB 1.381 8 residues pruned to eliminate duplicates Z: 18 14.612 2.268 0.529 0.253 0.765 0.412 CA 1.776 18 residues pruned to eliminate duplicates Z: 91 60.800 2.281 0.642 0.582 0.933 0.689 CB 1.694 91 residues pruned to eliminate duplicates Z: 14 14.733 2.167 0.581 0.492 0.923 0.615 CB 1.303 14 residues pruned to eliminate duplicates Z: 16 25.330 2.040 0.497 0.926 1.000 0.800 CB 1.501 16 residues pruned to eliminate duplicates Z: 17 8.384 1.756 0.199 0.400 0.812 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 11 24.481 2.183 0.730 0.908 0.900 0.500 CB 1.618 11 residues pruned to eliminate duplicates Z: 7 11.539 1.956 0.338 0.831 1.000 0.667 C 1.352 7 residues pruned to eliminate duplicates Z: 101 61.082 2.276 0.564 0.556 0.950 0.600 CB 1.711 101 residues pruned to eliminate duplicates Z: 16 25.372 2.052 0.529 0.909 0.933 0.800 CB 1.588 16 residues pruned to eliminate duplicates Z: 11 15.669 1.992 0.444 0.768 1.000 0.600 C 1.359 11 residues pruned to eliminate duplicates Z: 21 34.732 2.134 0.764 0.906 0.950 0.800 CB 1.544 21 residues pruned to eliminate duplicates Z: 8 7.251 1.727 0.024 0.746 0.857 0.429 C 1.451 8 residues pruned to eliminate duplicates Z: 98 55.768 2.301 0.564 0.530 0.907 0.691 CB 1.683 98 residues pruned to eliminate duplicates Z: 15 24.341 2.165 0.375 0.922 0.929 0.857 CB 1.655 15 residues pruned to eliminate duplicates Z: 13 10.943 1.743 0.887 0.427 0.917 0.583 CB 1.130 Z: 14 16.019 2.182 0.443 0.473 0.923 0.846 CB 1.571 14 residues pruned to eliminate duplicates Z: 9 7.518 2.040 0.045 0.547 0.750 0.500 CB 1.588 9 residues pruned to eliminate duplicates Z: 9 15.487 2.063 0.639 0.638 0.875 0.750 CB 1.626 9 residues pruned to eliminate duplicates Z: 40 30.499 2.201 0.541 0.446 0.923 0.615 CB 1.650 40 residues pruned to eliminate duplicates Z: 44 42.327 2.334 0.705 0.635 0.977 0.721 CB 1.463 44 residues pruned to eliminate duplicates Z: 7 5.124 1.834 -0.189 0.626 0.833 0.667 CB 1.499 7 residues pruned to eliminate duplicates Z: 57 37.657 2.164 0.721 0.480 0.911 0.518 CB 1.514 57 residues pruned to eliminate duplicates Z: 14 22.152 2.104 0.741 0.848 1.000 1.000 CB 1.245 14 residues pruned to eliminate duplicates Z: 38 21.834 2.111 0.346 0.357 0.892 0.514 CB 1.654 38 residues pruned to eliminate duplicates Z: 45 46.444 2.290 0.792 0.538 0.932 0.727 CB 1.764 45 residues pruned to eliminate duplicates Z: 12 10.934 1.813 0.906 0.440 1.000 0.727 CB 1.015 12 residues pruned to eliminate duplicates Z: 23 28.020 2.247 0.672 0.646 1.000 0.727 CB 1.388 23 residues pruned to eliminate duplicates Z: 28 23.289 2.270 0.398 0.499 0.926 0.556 CB 1.527 28 residues pruned to eliminate duplicates Z: 6 3.846 1.771 0.086 0.454 0.800 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 12 9.482 1.806 0.955 0.465 0.818 0.727 CB 1.025 12 residues pruned to eliminate duplicates Z: 14 28.959 2.239 0.580 0.899 0.923 0.769 CB 1.757 14 residues pruned to eliminate duplicates Z: 11 9.601 1.746 0.752 0.478 1.000 0.600 CB 1.015 11 residues pruned to eliminate duplicates Z: 38 30.739 2.113 0.527 0.630 0.946 0.676 CB 1.465 38 residues pruned to eliminate duplicates Z: 90 60.748 2.314 0.583 0.581 0.944 0.719 CB 1.723 90 residues pruned to eliminate duplicates Z: 20 34.408 2.239 0.432 0.931 1.000 0.789 CB 1.720 20 residues pruned to eliminate duplicates Z: 18 17.695 2.116 0.650 0.393 0.824 0.529 CB 1.672 18 residues pruned to eliminate duplicates Z: 14 18.582 2.084 0.498 0.841 1.000 0.846 CB 1.231 14 residues pruned to eliminate duplicates Z: 15 30.227 2.152 0.532 0.905 1.000 0.786 CA 1.744 15 residues pruned to eliminate duplicates Z: 14 32.010 2.310 0.629 0.903 1.000 0.615 CB 1.681 14 residues pruned to eliminate duplicates Z: 7 11.231 2.332 0.322 0.588 1.000 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 89 57.387 2.288 0.629 0.580 0.920 0.693 CB 1.650 89 residues pruned to eliminate duplicates Z: 13 31.082 2.257 0.736 0.903 1.000 0.500 CB 1.632 13 residues pruned to eliminate duplicates Z: 16 22.397 2.033 0.263 0.920 1.000 0.933 CB 1.586 16 residues pruned to eliminate duplicates Z: 49 35.328 2.295 0.540 0.600 0.938 0.729 CB 1.399 49 residues pruned to eliminate duplicates Z: 75 56.975 2.273 0.523 0.633 0.973 0.730 CB 1.736 75 residues pruned to eliminate duplicates Z: 26 38.283 2.218 0.824 0.753 0.960 0.600 CB 1.573 26 residues pruned to eliminate duplicates Z: 23 24.416 2.153 0.330 0.695 0.955 0.727 CB 1.594 23 residues pruned to eliminate duplicates Z: 76 45.795 2.211 0.518 0.631 0.973 0.787 CB 1.431 76 residues pruned to eliminate duplicates Z: 27 27.657 2.274 0.448 0.473 0.962 0.769 CB 1.762 27 residues pruned to eliminate duplicates Z: 14 16.495 2.006 0.506 0.803 1.000 0.846 CB 1.162 14 residues pruned to eliminate duplicates Z: 13 35.027 2.316 0.846 0.900 1.000 0.750 CB 1.690 13 residues pruned to eliminate duplicates Z: 8 12.176 1.979 0.533 0.480 1.000 0.714 CA 1.549 8 residues pruned to eliminate duplicates Z: 11 13.194 2.162 0.912 0.546 0.900 0.500 CB 1.072 11 residues pruned to eliminate duplicates Z: 91 56.785 2.292 0.559 0.567 0.933 0.633 CB 1.682 91 residues pruned to eliminate duplicates Z: 6 4.728 1.620 0.057 0.668 0.800 0.600 C 1.322 6 residues pruned to eliminate duplicates Z: 7 12.513 1.939 0.771 0.816 0.833 0.833 CB 1.357 7 residues pruned to eliminate duplicates Z: 7 2.326 1.361 0.371 0.368 0.833 0.333 CB 0.703 Z: 12 5.387 1.771 0.188 0.325 0.818 0.636 CB 1.143 12 residues pruned to eliminate duplicates Z: 30 19.428 1.977 0.258 0.567 0.931 0.621 CB 1.459 30 residues pruned to eliminate duplicates Z: 28 25.204 2.235 0.506 0.388 0.926 0.704 CB 1.753 28 residues pruned to eliminate duplicates Z: 67 45.621 2.186 0.633 0.602 0.955 0.712 CB 1.496 108 residues pruned to eliminate duplicates Z: 12 26.598 1.938 0.991 0.914 1.000 0.727 CB 1.470 Z: 99 73.994 2.278 0.740 0.634 0.969 0.643 CB 1.716 99 residues pruned to eliminate duplicates Z: 15 28.794 2.136 0.556 0.952 1.000 0.929 CB 1.594 16 residues pruned to eliminate duplicates Z: 60 41.852 2.167 0.713 0.525 0.881 0.475 CB 1.624 72 residues pruned to eliminate duplicates Z: 69 56.970 2.294 0.681 0.649 0.956 0.662 CB 1.632 69 residues pruned to eliminate duplicates Z: 6 4.489 1.682 0.128 0.416 1.000 0.600 CA 1.156 6 residues pruned to eliminate duplicates Z: 9 10.042 1.783 0.567 0.757 0.875 0.875 CB 1.155 9 residues pruned to eliminate duplicates Z: 6 2.819 1.518 -0.155 0.811 0.800 0.800 N 0.937 6 residues pruned to eliminate duplicates Z: 39 43.294 2.300 0.763 0.597 0.947 0.579 CB 1.667 Z: 8 12.647 1.865 0.523 0.847 1.000 0.857 CB 1.250 9 residues pruned to eliminate duplicates Z: 12 14.930 2.070 0.213 0.897 1.000 0.909 CB 1.283 12 residues pruned to eliminate duplicates Z: 76 59.497 2.327 0.603 0.621 0.947 0.693 CB 1.735 115 residues pruned to eliminate duplicates Z: 31 23.742 2.224 0.521 0.351 0.867 0.667 CB 1.738 31 residues pruned to eliminate duplicates Z: 35 36.208 2.266 0.661 0.636 0.971 0.765 CB 1.497 35 residues pruned to eliminate duplicates Z: 21 22.212 2.147 0.720 0.429 0.900 0.550 CB 1.609 Z: 49 51.541 2.317 0.838 0.593 0.917 0.625 CB 1.744 70 residues pruned to eliminate duplicates Z: 6 11.420 2.160 0.438 0.851 0.800 0.600 CB 1.521 6 residues pruned to eliminate duplicates Z: 106 57.146 2.296 0.519 0.540 0.914 0.667 CB 1.681 106 residues pruned to eliminate duplicates Z: 8 9.007 1.757 0.440 0.462 1.000 0.714 CB 1.398 8 residues pruned to eliminate duplicates Z: 16 12.620 2.039 0.331 0.409 0.867 0.400 CB 1.524 16 residues pruned to eliminate duplicates Z: 8 6.715 1.775 0.412 0.330 0.857 0.571 C 1.424 8 residues pruned to eliminate duplicates Z: 8 4.550 2.063 0.089 0.253 0.714 0.571 CB 1.422 Z: 19 14.880 2.017 0.279 0.410 1.000 0.667 CB 1.494 19 residues pruned to eliminate duplicates Z: 29 27.742 2.194 0.602 0.504 0.893 0.714 CB 1.665 8 residues pruned to eliminate duplicates Z: 47 41.349 2.221 0.734 0.505 0.891 0.674 CB 1.767 47 residues pruned to eliminate duplicates Z: 31 25.228 2.121 0.532 0.421 0.933 0.533 CB 1.649 31 residues pruned to eliminate duplicates Z: 13 9.584 1.902 0.742 0.462 0.833 0.500 CB 1.042 13 residues pruned to eliminate duplicates Z: 37 43.585 2.312 0.703 0.569 0.972 0.722 CB 1.775 37 residues pruned to eliminate duplicates Z: 61 49.736 2.274 0.714 0.540 0.933 0.667 CB 1.697 61 residues pruned to eliminate duplicates Z: 6 7.266 1.723 0.185 0.603 1.000 0.600 CA 1.443 6 residues pruned to eliminate duplicates Z: 12 16.898 2.098 0.455 0.883 1.000 1.000 CB 1.207 12 residues pruned to eliminate duplicates Z: 12 12.422 1.940 0.332 0.839 0.727 0.545 CA 1.489 12 residues pruned to eliminate duplicates Z: 20 15.187 1.947 0.565 0.347 0.895 0.526 CB 1.509 32 residues pruned to eliminate duplicates Z: 6 3.438 1.544 -0.052 0.507 1.000 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 8.002 1.980 0.183 0.736 1.000 1.000 CA 1.236 6 residues pruned to eliminate duplicates Z: 6 3.884 1.836 0.027 0.479 0.800 0.200 CB 1.176 6 residues pruned to eliminate duplicates Z: 12 10.271 1.690 0.503 0.448 0.909 0.818 CB 1.415 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 11.176 2.040 0.315 0.500 0.875 0.625 CA 1.684 9 residues pruned to eliminate duplicates Z: 103 63.757 2.321 0.593 0.558 0.951 0.716 CB 1.697 132 residues pruned to eliminate duplicates Z: 100 55.481 2.277 0.513 0.546 0.939 0.737 CB 1.647 100 residues pruned to eliminate duplicates Z: 9 14.174 2.158 0.409 0.556 1.000 0.750 CA 1.560 9 residues pruned to eliminate duplicates Z: 12 12.479 2.006 0.493 0.463 0.818 0.545 C 1.594 12 residues pruned to eliminate duplicates Z: 31 19.422 2.098 0.310 0.356 1.000 0.533 CB 1.507 31 residues pruned to eliminate duplicates Z: 109 52.620 2.243 0.514 0.523 0.889 0.630 CB 1.640 109 residues pruned to eliminate duplicates Z: 114 57.915 2.259 0.563 0.517 0.894 0.646 CB 1.698 114 residues pruned to eliminate duplicates Z: 37 24.260 2.179 0.488 0.377 0.889 0.611 CB 1.601 37 residues pruned to eliminate duplicates Z: 94 59.047 2.318 0.579 0.551 0.935 0.634 CB 1.702 94 residues pruned to eliminate duplicates Z: 40 28.994 2.232 0.526 0.428 0.872 0.641 CB 1.684 40 residues pruned to eliminate duplicates Z: 31 22.772 2.263 0.499 0.318 0.867 0.600 CB 1.730 31 residues pruned to eliminate duplicates Z: 49 46.034 2.306 0.694 0.563 0.917 0.625 CB 1.746 49 residues pruned to eliminate duplicates Z: 31 20.214 2.126 0.590 0.282 0.867 0.600 CB 1.611 31 residues pruned to eliminate duplicates Z: 90 59.748 2.299 0.611 0.554 0.944 0.697 CB 1.719 90 residues pruned to eliminate duplicates Z: 66 48.176 2.291 0.658 0.555 0.923 0.615 CB 1.615 66 residues pruned to eliminate duplicates Z: 93 54.889 2.292 0.532 0.548 0.924 0.674 CB 1.682 93 residues pruned to eliminate duplicates Z: 58 39.599 2.256 0.552 0.478 0.912 0.596 CB 1.679 58 residues pruned to eliminate duplicates Z: 91 59.950 2.327 0.554 0.555 0.944 0.622 CB 1.754 91 residues pruned to eliminate duplicates Z: 24 19.567 2.305 0.412 0.317 0.913 0.565 CB 1.680 24 residues pruned to eliminate duplicates Z: 66 48.500 2.317 0.563 0.557 0.923 0.631 CB 1.703 66 residues pruned to eliminate duplicates Z: 43 37.394 2.284 0.513 0.529 0.952 0.619 CB 1.704 43 residues pruned to eliminate duplicates Z: 52 29.067 2.171 0.451 0.453 0.843 0.588 CB 1.608 52 residues pruned to eliminate duplicates Z: 47 42.444 2.260 0.678 0.509 0.891 0.652 C 1.834 47 residues pruned to eliminate duplicates Z: 101 58.950 2.304 0.566 0.555 0.900 0.680 CB 1.722 101 residues pruned to eliminate duplicates Z: 90 60.898 2.339 0.594 0.576 0.933 0.652 CB 1.726 90 residues pruned to eliminate duplicates Z: 79 54.322 2.296 0.587 0.586 0.910 0.628 CB 1.708 79 residues pruned to eliminate duplicates Z: 100 62.000 2.330 0.577 0.564 0.929 0.707 CB 1.715 100 residues pruned to eliminate duplicates Z: 47 42.296 2.297 0.658 0.518 0.891 0.630 CB 1.805 47 residues pruned to eliminate duplicates Z: 100 60.086 2.305 0.549 0.556 0.939 0.737 CB 1.705 100 residues pruned to eliminate duplicates Z: 96 61.675 2.296 0.632 0.551 0.958 0.674 CB 1.677 96 residues pruned to eliminate duplicates Z: 81 57.284 2.259 0.603 0.611 0.950 0.725 CB 1.676 81 residues pruned to eliminate duplicates Z: 113 58.593 2.270 0.579 0.527 0.911 0.670 CB 1.652 113 residues pruned to eliminate duplicates Z: 109 60.158 2.298 0.584 0.530 0.926 0.667 CB 1.667 109 residues pruned to eliminate duplicates Z: 109 60.624 2.314 0.561 0.544 0.917 0.694 CB 1.688 109 residues pruned to eliminate duplicates Z: 88 61.864 2.303 0.675 0.575 0.954 0.678 CB 1.676 88 residues pruned to eliminate duplicates Z: 85 67.402 2.342 0.685 0.604 0.964 0.738 CB 1.751 85 residues pruned to eliminate duplicates Z: 90 64.233 2.302 0.670 0.579 0.978 0.663 CB 1.680 90 residues pruned to eliminate duplicates Z: 50 51.168 2.315 0.763 0.585 0.959 0.653 CB 1.720 50 residues pruned to eliminate duplicates Z: 90 62.381 2.332 0.668 0.574 0.921 0.652 CB 1.718 90 residues pruned to eliminate duplicates Z: 79 55.512 2.305 0.629 0.591 0.923 0.603 CB 1.663 79 residues pruned to eliminate duplicates Z: 97 59.991 2.299 0.607 0.557 0.927 0.604 CB 1.690 97 residues pruned to eliminate duplicates Z: 87 61.003 2.329 0.623 0.592 0.930 0.674 CB 1.713 87 residues pruned to eliminate duplicates Z: 89 58.900 2.324 0.606 0.586 0.920 0.636 CB 1.682 89 residues pruned to eliminate duplicates Z: 90 57.174 2.304 0.626 0.540 0.933 0.640 CB 1.669 90 residues pruned to eliminate duplicates Z: 71 56.564 2.309 0.604 0.634 0.943 0.686 CB 1.708 71 residues pruned to eliminate duplicates Z: 91 63.853 2.336 0.677 0.572 0.922 0.700 CB 1.738 91 residues pruned to eliminate duplicates Z: 114 59.115 2.230 0.562 0.538 0.929 0.619 CB 1.655 114 residues pruned to eliminate duplicates Z: 107 58.134 2.294 0.540 0.556 0.896 0.698 CB 1.690 107 residues pruned to eliminate duplicates Z: 91 63.141 2.331 0.635 0.585 0.944 0.678 CB 1.704 91 residues pruned to eliminate duplicates Z: 92 63.002 2.312 0.637 0.572 0.956 0.692 CB 1.702 92 residues pruned to eliminate duplicates Z: 87 65.231 2.332 0.630 0.597 0.965 0.709 CB 1.749 87 residues pruned to eliminate duplicates Z: 25 27.884 2.317 0.542 0.649 0.875 0.708 CB 1.585 25 residues pruned to eliminate duplicates Z: 50 49.144 2.292 0.750 0.566 0.939 0.735 CB 1.748 50 residues pruned to eliminate duplicates Z: 76 56.581 2.292 0.647 0.622 0.907 0.627 CB 1.702 76 residues pruned to eliminate duplicates Z: 42 36.619 2.222 0.514 0.591 1.000 0.634 CB 1.559 42 residues pruned to eliminate duplicates Z: 98 57.282 2.276 0.598 0.534 0.918 0.588 CB 1.685 98 residues pruned to eliminate duplicates Z: 60 39.388 2.246 0.526 0.538 0.898 0.593 CB 1.604 60 residues pruned to eliminate duplicates Z: 114 56.824 2.243 0.601 0.508 0.894 0.619 CB 1.653 114 residues pruned to eliminate duplicates Z: 51 40.854 2.301 0.615 0.565 0.880 0.660 CB 1.659 51 residues pruned to eliminate duplicates Z: 98 46.296 2.207 0.438 0.545 0.928 0.639 CB 1.528 98 residues pruned to eliminate duplicates Z: 90 56.633 2.302 0.593 0.559 0.899 0.652 CB 1.720 90 residues pruned to eliminate duplicates Z: 40 42.512 2.316 0.678 0.620 0.923 0.718 CB 1.694 Z: 19 41.714 2.368 0.586 0.936 1.000 0.944 CB 1.822 19 residues pruned to eliminate duplicates Z: 23 32.714 2.319 0.510 0.818 0.909 0.818 CB 1.662 23 residues pruned to eliminate duplicates Z: 51 51.972 2.302 0.816 0.602 0.920 0.620 CB 1.734 91 residues pruned to eliminate duplicates Z: 51 47.334 2.297 0.749 0.584 0.920 0.560 CB 1.670 51 residues pruned to eliminate duplicates Z: 27 34.891 2.265 0.505 0.728 0.962 0.654 CB 1.700 Z: 21 31.568 2.153 0.581 0.907 0.900 0.550 CB 1.638 21 residues pruned to eliminate duplicates Z: 23 38.431 2.268 0.772 0.769 1.000 0.682 CB 1.606 23 residues pruned to eliminate duplicates Z: 21 35.448 2.109 0.769 0.882 0.950 0.750 CB 1.618 21 residues pruned to eliminate duplicates Z: 113 64.330 2.269 0.637 0.554 0.920 0.670 CB 1.687 140 residues pruned to eliminate duplicates Z: 41 46.430 2.262 0.898 0.598 0.925 0.600 CB 1.683 Z: 21 41.281 2.147 1.090 0.883 0.900 0.650 CB 1.653 21 residues pruned to eliminate duplicates Z: 90 69.896 2.325 0.865 0.576 0.933 0.685 CB 1.703 131 residues pruned to eliminate duplicates Z: 52 44.754 2.215 0.760 0.541 0.922 0.569 CB 1.677 52 residues pruned to eliminate duplicates Z: 40 47.752 2.329 0.847 0.593 0.949 0.538 CB 1.713 Z: 20 54.358 2.260 1.132 0.946 1.000 0.789 CB 1.790 22 residues pruned to eliminate duplicates Z: 21 42.684 2.258 1.017 0.892 0.900 0.850 CB 1.673 21 residues pruned to eliminate duplicates Z: 42 42.699 2.262 0.758 0.576 0.927 0.537 CB 1.681 42 residues pruned to eliminate duplicates Z: 8 3.987 1.689 0.376 0.288 1.000 0.286 CB 0.823 8 residues pruned to eliminate duplicates Z: 52 43.954 2.247 0.724 0.539 0.882 0.549 CB 1.734 90 residues pruned to eliminate duplicates Z: 41 44.195 2.303 0.805 0.584 0.925 0.500 CB 1.677 Z: 6 10.247 1.900 0.918 0.457 1.000 0.800 C 1.314 6 residues pruned to eliminate duplicates Z: 85 63.844 2.254 0.834 0.599 0.905 0.643 CB 1.695 126 residues pruned to eliminate duplicates Z: 87 69.848 2.315 0.845 0.589 0.942 0.593 CB 1.719 87 residues pruned to eliminate duplicates Z: 50 52.629 2.300 0.879 0.588 0.918 0.592 CB 1.741 50 residues pruned to eliminate duplicates Z: 110 66.587 2.277 0.690 0.533 0.945 0.596 CB 1.699 110 residues pruned to eliminate duplicates Z: 29 23.346 2.162 0.574 0.345 0.893 0.500 C 1.720 29 residues pruned to eliminate duplicates Z: 39 45.887 2.272 0.961 0.604 0.895 0.474 CB 1.692 Z: 7 9.509 1.795 0.763 0.477 1.000 0.333 CA 1.256 7 residues pruned to eliminate duplicates Z: 6 5.450 1.724 0.637 0.406 1.000 0.400 CA 0.953 5 residues pruned to eliminate duplicates Z: 6 8.132 1.827 0.429 0.580 1.000 0.400 CA 1.291 6 residues pruned to eliminate duplicates Z: 8 3.791 1.642 0.034 0.475 0.714 0.571 CA 1.213 4 residues pruned to eliminate duplicates Z: 104 67.339 2.283 0.721 0.555 0.942 0.650 CB 1.701 148 residues pruned to eliminate duplicates Z: 110 67.982 2.277 0.676 0.536 0.945 0.596 CB 1.743 110 residues pruned to eliminate duplicates Z: 59 44.093 2.216 0.665 0.526 0.897 0.707 CB 1.705 59 residues pruned to eliminate duplicates Z: 14 8.668 1.827 0.297 0.354 0.846 0.385 CB 1.405 14 residues pruned to eliminate duplicates Z: 99 66.209 2.300 0.709 0.561 0.918 0.663 CB 1.745 99 residues pruned to eliminate duplicates Z: 9 11.299 1.990 0.624 0.295 1.000 0.750 C 1.556 9 residues pruned to eliminate duplicates Z: 9 8.654 1.903 0.476 0.289 1.000 0.625 C 1.380 9 residues pruned to eliminate duplicates Z: 62 34.841 2.244 0.434 0.517 0.934 0.639 CB 1.458 62 residues pruned to eliminate duplicates Z: 57 34.915 2.240 0.512 0.525 0.946 0.661 CB 1.421 57 residues pruned to eliminate duplicates Z: 80 45.449 2.231 0.432 0.609 0.949 0.671 CB 1.520 80 residues pruned to eliminate duplicates Z: 74 42.537 2.253 0.397 0.624 0.945 0.685 CB 1.490 74 residues pruned to eliminate duplicates Z: 37 33.216 2.282 0.465 0.653 0.944 0.806 CB 1.521 37 residues pruned to eliminate duplicates Z: 74 46.520 2.273 0.451 0.625 0.973 0.685 CB 1.508 74 residues pruned to eliminate duplicates Z: 75 46.269 2.264 0.445 0.610 0.973 0.676 CB 1.522 75 residues pruned to eliminate duplicates Z: 52 34.701 2.288 0.492 0.540 0.980 0.725 CB 1.397 52 residues pruned to eliminate duplicates Z: 93 46.742 2.216 0.584 0.540 0.902 0.630 CB 1.480 73 residues pruned to eliminate duplicates Z: 14 21.482 2.082 0.838 0.835 1.000 0.923 CB 1.166 14 residues pruned to eliminate duplicates Z: 52 36.009 2.262 0.562 0.548 0.980 0.647 CB 1.389 52 residues pruned to eliminate duplicates Z: 51 35.397 2.309 0.520 0.556 0.940 0.700 CB 1.436 51 residues pruned to eliminate duplicates Z: 53 35.031 2.246 0.586 0.544 0.962 0.692 CB 1.359 53 residues pruned to eliminate duplicates Z: 50 40.427 2.297 0.704 0.590 0.980 0.755 CB 1.382 50 residues pruned to eliminate duplicates Z: 76 41.591 2.253 0.346 0.603 0.960 0.653 CB 1.495 76 residues pruned to eliminate duplicates Z: 52 35.321 2.300 0.477 0.552 0.980 0.647 CB 1.411 52 residues pruned to eliminate duplicates Z: 53 32.581 2.275 0.455 0.555 0.923 0.692 CB 1.402 53 residues pruned to eliminate duplicates Z: 37 29.803 2.308 0.529 0.517 0.944 0.750 CB 1.466 37 residues pruned to eliminate duplicates Z: 78 42.307 2.236 0.461 0.576 0.948 0.714 CB 1.447 78 residues pruned to eliminate duplicates Z: 51 37.753 2.325 0.577 0.567 0.960 0.700 CB 1.421 51 residues pruned to eliminate duplicates Z: 36 29.805 2.331 0.477 0.540 0.943 0.657 CB 1.492 36 residues pruned to eliminate duplicates Z: 74 43.133 2.265 0.448 0.599 0.932 0.699 CB 1.503 74 residues pruned to eliminate duplicates Z: 70 45.397 2.251 0.564 0.605 0.957 0.710 CB 1.468 70 residues pruned to eliminate duplicates Z: 48 37.499 2.327 0.563 0.595 0.957 0.723 CB 1.434 48 residues pruned to eliminate duplicates Z: 44 31.184 2.291 0.527 0.544 0.953 0.767 CB 1.366 44 residues pruned to eliminate duplicates Z: 39 32.598 2.324 0.510 0.520 0.974 0.711 CB 1.517 39 residues pruned to eliminate duplicates Z: 34 34.107 2.378 0.378 0.691 1.000 0.818 CB 1.521 34 residues pruned to eliminate duplicates Z: 42 28.353 2.268 0.424 0.516 0.927 0.659 CB 1.456 42 residues pruned to eliminate duplicates Z: 63 37.104 2.248 0.362 0.572 0.919 0.661 CB 1.562 63 residues pruned to eliminate duplicates Z: 37 31.379 2.297 0.621 0.528 0.889 0.667 CB 1.537 37 residues pruned to eliminate duplicates Z: 56 34.863 2.184 0.535 0.546 0.964 0.673 CB 1.391 56 residues pruned to eliminate duplicates Z: 40 35.200 2.363 0.506 0.622 0.974 0.846 CB 1.449 40 residues pruned to eliminate duplicates Z: 50 37.696 2.305 0.575 0.577 0.980 0.633 CB 1.407 50 residues pruned to eliminate duplicates Z: 38 34.143 2.336 0.635 0.525 0.946 0.730 CB 1.515 38 residues pruned to eliminate duplicates Z: 74 46.768 2.257 0.546 0.621 0.945 0.699 CB 1.480 74 residues pruned to eliminate duplicates Z: 47 38.306 2.323 0.604 0.606 0.957 0.739 CB 1.433 47 residues pruned to eliminate duplicates Z: 45 31.958 2.254 0.513 0.519 0.909 0.614 CB 1.526 45 residues pruned to eliminate duplicates Z: 51 37.714 2.291 0.633 0.564 0.940 0.660 CB 1.426 51 residues pruned to eliminate duplicates Z: 51 40.976 2.310 0.681 0.573 0.960 0.700 CB 1.450 51 residues pruned to eliminate duplicates Z: 21 11.749 2.026 0.516 0.359 0.800 0.600 CB 1.244 21 residues pruned to eliminate duplicates Z: 15 15.250 2.135 0.858 0.429 0.929 0.429 CB 1.191 15 residues pruned to eliminate duplicates Z: 75 41.964 2.199 0.447 0.583 0.959 0.608 CB 1.476 75 residues pruned to eliminate duplicates Z: 52 40.494 2.309 0.636 0.582 0.961 0.686 CB 1.444 52 residues pruned to eliminate duplicates Z: 18 15.143 2.188 0.688 0.392 0.941 0.588 CB 1.184 18 residues pruned to eliminate duplicates Z: 17 14.704 1.929 0.628 0.350 0.938 0.438 CB 1.469 17 residues pruned to eliminate duplicates Z: 78 46.028 2.220 0.525 0.604 0.961 0.714 CB 1.461 78 residues pruned to eliminate duplicates Z: 36 34.524 2.341 0.585 0.546 0.971 0.771 CB 1.548 36 residues pruned to eliminate duplicates Z: 17 9.257 1.779 0.183 0.367 0.875 0.375 CB 1.449 17 residues pruned to eliminate duplicates Z: 51 37.370 2.320 0.568 0.556 0.940 0.700 CB 1.464 51 residues pruned to eliminate duplicates Z: 67 30.858 2.144 0.424 0.502 0.909 0.697 CB 1.366 67 residues pruned to eliminate duplicates Z: 37 31.956 2.177 0.453 0.644 0.972 0.639 CB 1.514 37 residues pruned to eliminate duplicates Z: 74 45.511 2.275 0.449 0.613 0.959 0.712 CB 1.514 74 residues pruned to eliminate duplicates Z: 30 25.223 2.076 0.277 0.661 0.966 0.690 CB 1.577 30 residues pruned to eliminate duplicates Z: 31 19.927 2.014 0.266 0.563 0.867 0.633 CB 1.550 31 residues pruned to eliminate duplicates Z: 86 46.839 2.179 0.460 0.595 0.918 0.671 CB 1.589 49 residues pruned to eliminate duplicates Z: 6 3.580 1.674 0.258 0.236 0.800 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 28 24.027 2.068 0.339 0.631 0.963 0.778 CB 1.533 28 residues pruned to eliminate duplicates Z: 23 25.201 2.185 0.364 0.673 0.955 0.773 CB 1.610 23 residues pruned to eliminate duplicates Z: 24 24.531 2.100 0.387 0.694 0.913 0.783 CB 1.610 24 residues pruned to eliminate duplicates Z: 28 25.300 2.131 0.314 0.645 0.926 0.741 CB 1.641 28 residues pruned to eliminate duplicates Z: 29 25.466 2.094 0.271 0.656 0.964 0.679 CB 1.623 29 residues pruned to eliminate duplicates Z: 23 25.890 2.156 0.405 0.672 0.909 0.682 CA 1.711 23 residues pruned to eliminate duplicates Z: 26 24.709 2.030 0.420 0.684 0.920 0.720 CB 1.574 26 residues pruned to eliminate duplicates Z: 24 26.157 2.156 0.344 0.672 0.957 0.652 CB 1.679 24 residues pruned to eliminate duplicates Z: 23 27.093 2.160 0.269 0.739 1.000 0.773 CB 1.701 23 residues pruned to eliminate duplicates Z: 29 23.845 2.065 0.296 0.607 0.929 0.607 CB 1.638 29 residues pruned to eliminate duplicates Z: 23 25.710 2.151 0.375 0.676 0.909 0.727 CB 1.734 23 residues pruned to eliminate duplicates Z: 19 25.716 2.098 0.549 0.690 0.944 0.667 CB 1.660 19 residues pruned to eliminate duplicates Z: 30 21.866 2.013 0.311 0.570 0.897 0.586 CB 1.604 30 residues pruned to eliminate duplicates Z: 60 41.609 2.251 0.495 0.617 0.966 0.695 CB 1.492 60 residues pruned to eliminate duplicates Z: 22 31.816 2.191 0.606 0.717 0.905 0.667 CB 1.792 22 residues pruned to eliminate duplicates Z: 22 35.769 2.214 0.724 0.734 0.952 0.619 CB 1.740 22 residues pruned to eliminate duplicates Z: 29 31.582 2.079 0.519 0.652 0.964 0.607 CB 1.701 29 residues pruned to eliminate duplicates Z: 24 31.465 2.076 0.616 0.702 0.957 0.739 CB 1.701 24 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 46 B: 100 C: 38 CC for partial structure against native data = 37.50 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.380, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.430, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.517, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.813 for dens.mod. cycle 4 = 0.300, Contrast = 0.533, Connect. = 0.815 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.818 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.819 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.820 for dens.mod. cycle 9 TimeTaking 119.28