null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:48:04 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-noncs/2o2x-1.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.ins Phases from ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.phi Native data from ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.hkl Listing output to ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.lst Phases output to ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.phs Poly-Ala trace output to ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 28753 Reflections read from file ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.phi 28753 Reflections read from file ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.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 = 0.138, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.299, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.468, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.821 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.823 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1523 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 249 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 25.061 2.171 0.548 0.873 1.000 0.909 CB 1.638 B: 14 26.462 2.214 0.633 0.892 1.000 0.846 CB 1.459 C: 19 38.641 2.214 0.745 0.945 1.000 1.000 CB 1.632 D: 14 22.547 2.103 0.468 0.926 1.000 0.846 CB 1.421 E: 90 61.526 2.211 0.986 0.597 0.933 0.640 CB 1.453 33 residues pruned to eliminate duplicates F: 13 15.971 1.957 0.390 0.878 1.000 0.917 CB 1.229 G: 12 12.397 1.920 0.862 0.484 0.909 0.455 CB 1.169 H: 19 35.285 2.175 0.668 0.939 1.000 1.000 CB 1.593 19 residues pruned to eliminate duplicates I: 14 25.841 2.178 0.620 0.901 1.000 0.923 CB 1.449 14 residues pruned to eliminate duplicates J: 15 25.745 2.049 0.668 0.889 1.000 0.929 CB 1.450 15 residues pruned to eliminate duplicates K: 12 18.084 2.071 0.756 0.900 1.000 1.000 CB 1.071 12 residues pruned to eliminate duplicates L: 14 30.317 2.221 0.727 0.909 1.000 0.846 CB 1.556 14 residues pruned to eliminate duplicates M: 12 11.752 1.904 0.851 0.477 0.909 0.727 CB 1.132 12 residues pruned to eliminate duplicates N: 21 25.790 2.051 0.364 0.887 1.000 0.800 CB 1.486 21 residues pruned to eliminate duplicates O: 34 39.547 2.199 1.008 0.685 0.909 0.697 CB 1.448 34 residues pruned to eliminate duplicates P: 12 22.445 2.152 0.332 0.879 1.000 0.909 CB 1.712 12 residues pruned to eliminate duplicates Q: 14 16.608 2.022 0.488 0.822 1.000 0.846 CB 1.158 14 residues pruned to eliminate duplicates R: 15 21.856 1.940 0.628 0.860 1.000 0.643 CB 1.359 14 residues pruned to eliminate duplicates S: 15 27.423 2.094 0.752 0.866 1.000 0.857 CB 1.463 15 residues pruned to eliminate duplicates T: 21 34.145 2.015 0.828 0.930 0.950 0.800 CB 1.526 21 residues pruned to eliminate duplicates U: 51 35.010 2.190 0.770 0.575 0.960 0.700 CB 1.237 25 residues pruned to eliminate duplicates V: 10 7.824 1.961 0.587 0.402 0.667 0.667 CB 1.393 7 residues pruned to eliminate duplicates W: 15 27.158 2.056 0.761 0.894 1.000 0.857 CB 1.438 15 residues pruned to eliminate duplicates X: 20 33.060 2.103 0.669 0.931 1.000 0.947 CB 1.510 20 residues pruned to eliminate duplicates Y: 71 47.659 2.136 0.755 0.628 0.957 0.700 CB 1.408 71 residues pruned to eliminate duplicates Z: 20 34.851 2.106 0.717 0.931 1.000 0.842 CB 1.545 20 residues pruned to eliminate duplicates Z: 12 16.095 2.165 0.243 0.865 1.000 0.909 CB 1.321 12 residues pruned to eliminate duplicates Z: 15 23.758 2.061 0.687 0.853 1.000 0.929 CB 1.350 15 residues pruned to eliminate duplicates Z: 12 20.604 2.167 0.461 0.863 0.909 0.727 CB 1.583 12 residues pruned to eliminate duplicates Z: 20 35.191 2.135 0.710 0.929 1.000 0.895 CB 1.547 20 residues pruned to eliminate duplicates Z: 21 26.899 2.033 0.460 0.930 1.000 0.900 CB 1.417 21 residues pruned to eliminate duplicates Z: 10 11.362 2.019 0.601 0.551 0.889 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 22 25.123 2.088 0.402 0.717 1.000 0.762 CB 1.539 15 residues pruned to eliminate duplicates Z: 12 21.577 2.069 0.856 0.878 1.000 1.000 CB 1.230 12 residues pruned to eliminate duplicates Z: 21 29.147 2.065 0.537 0.910 1.000 0.800 CB 1.456 21 residues pruned to eliminate duplicates Z: 21 29.223 2.104 0.643 0.747 1.000 0.850 CB 1.517 22 residues pruned to eliminate duplicates Z: 15 16.760 1.960 0.208 0.926 1.000 0.929 CB 1.327 15 residues pruned to eliminate duplicates Z: 56 35.011 2.147 0.646 0.568 0.964 0.782 CB 1.298 55 residues pruned to eliminate duplicates Z: 14 27.652 2.146 0.693 0.906 1.000 0.846 CB 1.501 14 residues pruned to eliminate duplicates Z: 15 29.594 1.994 1.013 0.949 1.000 0.714 CB 1.360 14 residues pruned to eliminate duplicates Z: 15 28.767 1.999 0.981 0.935 1.000 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 13 17.203 2.015 0.613 0.853 1.000 0.917 CB 1.129 14 residues pruned to eliminate duplicates Z: 38 29.393 2.162 0.910 0.502 0.919 0.676 CB 1.270 38 residues pruned to eliminate duplicates Z: 63 40.730 2.104 0.907 0.522 0.919 0.532 CB 1.372 43 residues pruned to eliminate duplicates Z: 16 20.515 1.881 0.529 0.883 1.000 0.867 CB 1.331 16 residues pruned to eliminate duplicates Z: 6 12.346 2.117 0.595 0.811 1.000 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 17 18.178 1.888 0.759 0.797 0.875 0.812 CB 1.205 22 residues pruned to eliminate duplicates Z: 20 27.995 2.100 0.539 0.899 0.947 0.895 CB 1.499 20 residues pruned to eliminate duplicates Z: 15 23.835 1.994 0.784 0.918 0.929 0.643 CB 1.359 15 residues pruned to eliminate duplicates Z: 25 34.375 2.086 1.188 0.744 0.875 0.708 CB 1.412 25 residues pruned to eliminate duplicates Z: 88 61.203 2.176 0.995 0.593 0.943 0.667 CB 1.467 88 residues pruned to eliminate duplicates Z: 14 26.686 1.992 0.801 0.928 1.000 0.846 CB 1.445 14 residues pruned to eliminate duplicates Z: 19 39.073 2.200 0.800 0.944 1.000 0.944 CB 1.610 19 residues pruned to eliminate duplicates Z: 38 29.472 2.165 0.845 0.502 0.946 0.676 CB 1.279 38 residues pruned to eliminate duplicates Z: 38 39.883 2.123 0.831 0.601 0.973 0.703 CB 1.574 38 residues pruned to eliminate duplicates Z: 27 38.940 2.105 1.035 0.748 0.962 0.692 CB 1.486 27 residues pruned to eliminate duplicates Z: 49 39.170 2.095 0.829 0.547 0.958 0.729 CB 1.471 49 residues pruned to eliminate duplicates Z: 6 8.740 1.968 0.721 0.793 0.800 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 14 26.097 2.165 0.742 0.910 0.923 0.846 CB 1.474 14 residues pruned to eliminate duplicates Z: 13 17.113 1.987 0.544 0.892 1.000 1.000 CB 1.157 13 residues pruned to eliminate duplicates Z: 52 35.396 2.184 0.724 0.542 0.980 0.725 CB 1.289 52 residues pruned to eliminate duplicates Z: 39 46.895 2.228 1.094 0.630 0.974 0.684 CB 1.482 39 residues pruned to eliminate duplicates Z: 14 27.626 2.049 0.924 0.849 1.000 0.692 CB 1.441 14 residues pruned to eliminate duplicates Z: 97 52.940 2.163 0.708 0.561 0.917 0.677 CB 1.503 97 residues pruned to eliminate duplicates Z: 20 42.054 2.126 1.029 0.937 1.000 0.895 CB 1.557 20 residues pruned to eliminate duplicates Z: 15 16.097 1.944 0.118 0.934 1.000 0.929 CB 1.381 15 residues pruned to eliminate duplicates Z: 60 33.338 2.061 0.621 0.590 0.932 0.678 CB 1.278 60 residues pruned to eliminate duplicates Z: 100 59.037 2.169 0.798 0.567 0.970 0.667 CB 1.471 100 residues pruned to eliminate duplicates Z: 12 20.750 2.126 0.295 0.913 1.000 1.000 CB 1.609 12 residues pruned to eliminate duplicates Z: 19 42.660 2.216 0.951 0.956 1.000 0.944 CB 1.597 19 residues pruned to eliminate duplicates Z: 7 5.158 1.526 0.024 0.825 0.833 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 41 29.417 2.102 0.707 0.524 0.975 0.650 CB 1.299 41 residues pruned to eliminate duplicates Z: 14 19.593 2.024 0.440 0.925 0.923 0.769 CB 1.418 14 residues pruned to eliminate duplicates Z: 70 59.931 2.190 1.044 0.640 0.942 0.710 CB 1.500 70 residues pruned to eliminate duplicates Z: 87 52.086 2.173 0.761 0.576 0.907 0.663 CB 1.504 88 residues pruned to eliminate duplicates Z: 8 9.528 1.895 1.091 0.373 1.000 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 26 37.224 2.149 0.971 0.733 0.960 0.720 CB 1.485 26 residues pruned to eliminate duplicates Z: 6 8.709 1.726 0.598 0.869 1.000 1.000 CB 1.031 6 residues pruned to eliminate duplicates Z: 20 39.097 2.100 1.022 0.936 0.947 0.895 CB 1.553 20 residues pruned to eliminate duplicates Z: 14 19.813 2.075 0.303 0.924 1.000 0.923 CB 1.428 14 residues pruned to eliminate duplicates Z: 15 23.846 1.967 0.719 0.922 1.000 0.786 CB 1.325 15 residues pruned to eliminate duplicates Z: 72 42.473 2.189 0.728 0.551 0.887 0.606 CB 1.428 72 residues pruned to eliminate duplicates Z: 14 12.200 1.897 0.704 0.412 0.923 0.692 CB 1.243 13 residues pruned to eliminate duplicates Z: 39 28.712 2.121 0.530 0.627 0.895 0.658 CB 1.423 39 residues pruned to eliminate duplicates Z: 8 7.382 1.862 -0.125 0.889 1.000 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 11 24.656 2.189 0.797 0.927 1.000 0.800 CB 1.389 11 residues pruned to eliminate duplicates Z: 16 18.909 1.764 0.745 0.863 1.000 0.867 CB 1.164 16 residues pruned to eliminate duplicates Z: 8 8.431 1.985 0.284 0.755 0.857 0.714 CB 1.162 8 residues pruned to eliminate duplicates Z: 14 7.632 1.860 0.821 0.301 0.846 0.692 CB 0.922 14 residues pruned to eliminate duplicates Z: 48 38.051 2.071 0.921 0.529 0.936 0.638 CB 1.448 48 residues pruned to eliminate duplicates Z: 19 31.440 2.182 0.513 0.935 1.000 0.944 CB 1.565 19 residues pruned to eliminate duplicates Z: 20 37.018 2.039 0.964 0.928 1.000 0.789 CB 1.485 20 residues pruned to eliminate duplicates Z: 15 16.735 1.930 0.518 0.851 0.929 0.857 CB 1.217 15 residues pruned to eliminate duplicates Z: 19 43.006 2.080 1.100 0.946 1.000 0.667 CB 1.605 19 residues pruned to eliminate duplicates Z: 15 18.996 1.955 0.326 0.919 1.000 0.857 CB 1.380 15 residues pruned to eliminate duplicates Z: 13 18.296 2.018 0.748 0.820 0.917 0.833 CB 1.237 13 residues pruned to eliminate duplicates Z: 20 12.128 2.053 0.322 0.312 0.895 0.684 CB 1.411 20 residues pruned to eliminate duplicates Z: 15 21.094 1.938 0.523 0.939 1.000 0.929 CB 1.327 15 residues pruned to eliminate duplicates Z: 98 53.649 2.176 0.719 0.559 0.928 0.649 CB 1.483 98 residues pruned to eliminate duplicates Z: 139 68.342 2.165 0.887 0.576 0.942 0.652 CB 1.405 139 residues pruned to eliminate duplicates Z: 25 35.411 2.196 0.840 0.770 0.958 0.667 CB 1.470 25 residues pruned to eliminate duplicates Z: 7 13.035 1.811 0.712 0.804 1.000 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 22 27.172 2.090 0.609 0.751 0.952 0.714 CB 1.480 22 residues pruned to eliminate duplicates Z: 12 15.268 1.966 0.504 0.882 1.000 0.818 CB 1.127 12 residues pruned to eliminate duplicates Z: 19 10.745 1.955 0.424 0.331 0.833 0.611 CB 1.315 19 residues pruned to eliminate duplicates Z: 72 54.959 2.184 0.882 0.643 0.944 0.775 CB 1.471 72 residues pruned to eliminate duplicates Z: 20 41.344 2.129 0.986 0.943 1.000 0.947 CB 1.554 20 residues pruned to eliminate duplicates Z: 23 23.486 2.026 0.418 0.720 1.000 0.727 CB 1.428 23 residues pruned to eliminate duplicates Z: 14 9.825 1.760 0.444 0.479 0.923 0.462 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 3.743 1.751 0.072 0.401 0.750 0.375 CB 1.044 9 residues pruned to eliminate duplicates Z: 25 16.765 2.123 0.760 0.277 0.833 0.417 CB 1.414 27 residues pruned to eliminate duplicates Z: 15 27.641 2.095 0.800 0.886 0.929 0.857 CB 1.522 15 residues pruned to eliminate duplicates Z: 12 15.325 2.056 0.925 0.468 1.000 0.818 CB 1.206 13 residues pruned to eliminate duplicates Z: 14 21.896 2.127 0.474 0.898 1.000 0.846 CB 1.385 14 residues pruned to eliminate duplicates Z: 93 52.781 2.164 0.762 0.571 0.924 0.674 CB 1.459 93 residues pruned to eliminate duplicates Z: 10 13.846 1.777 0.593 0.731 1.000 0.889 CB 1.325 10 residues pruned to eliminate duplicates Z: 50 29.063 2.080 0.715 0.509 0.939 0.653 CB 1.229 50 residues pruned to eliminate duplicates Z: 6 5.142 1.331 0.496 0.829 1.000 0.800 C 0.869 6 residues pruned to eliminate duplicates Z: 14 10.193 1.849 0.715 0.381 0.923 0.769 CB 1.097 14 residues pruned to eliminate duplicates Z: 14 26.148 2.089 0.663 0.953 1.000 0.923 CB 1.437 14 residues pruned to eliminate duplicates Z: 13 25.927 2.030 0.586 0.877 1.000 0.667 CA 1.689 13 residues pruned to eliminate duplicates Z: 6 4.843 1.185 0.728 0.697 1.000 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 12 12.165 1.930 1.060 0.466 0.909 0.636 CB 1.051 12 residues pruned to eliminate duplicates Z: 43 39.902 2.133 0.860 0.585 0.952 0.762 CB 1.502 43 residues pruned to eliminate duplicates Z: 38 29.611 2.181 0.846 0.547 0.892 0.676 CB 1.294 38 residues pruned to eliminate duplicates Z: 13 12.146 1.968 0.824 0.452 0.917 0.750 CB 1.119 13 residues pruned to eliminate duplicates Z: 116 54.941 2.138 0.685 0.521 0.930 0.678 CB 1.498 116 residues pruned to eliminate duplicates Z: 18 13.810 2.000 0.304 0.353 1.000 0.588 CB 1.506 18 residues pruned to eliminate duplicates Z: 8 5.732 1.841 0.212 0.501 0.857 0.429 CB 1.132 8 residues pruned to eliminate duplicates Z: 49 42.031 2.113 0.798 0.566 0.979 0.667 CB 1.530 49 residues pruned to eliminate duplicates Z: 20 37.580 2.100 0.901 0.930 1.000 0.842 CB 1.510 20 residues pruned to eliminate duplicates Z: 17 12.558 1.946 0.925 0.408 0.938 0.375 CB 0.985 17 residues pruned to eliminate duplicates Z: 15 20.969 1.997 0.407 0.917 1.000 0.929 CB 1.407 15 residues pruned to eliminate duplicates Z: 12 24.061 2.053 0.771 0.885 1.000 0.909 CB 1.441 12 residues pruned to eliminate duplicates 6 1.817 1.784 0.157 0.362 0.400 0.400 C 1.141 ? Z: 16 14.188 2.046 0.560 0.456 0.933 0.667 CB 1.286 16 residues pruned to eliminate duplicates Z: 46 31.494 2.104 0.663 0.522 0.844 0.511 CB 1.554 46 residues pruned to eliminate duplicates Z: 6 2.125 1.327 0.512 0.170 0.800 0.400 CA 0.884 Z: 13 3.787 1.617 0.161 0.301 0.583 0.500 CA 1.246 8 residues pruned to eliminate duplicates Z: 99 53.249 2.163 0.704 0.560 0.918 0.663 CB 1.500 99 residues pruned to eliminate duplicates Z: 13 30.003 2.141 0.875 0.891 1.000 0.833 CB 1.551 13 residues pruned to eliminate duplicates Z: 7 4.278 1.705 0.371 0.376 1.000 0.833 CB 0.852 7 residues pruned to eliminate duplicates Z: 12 17.490 2.066 0.820 0.890 1.000 1.000 CB 1.009 12 residues pruned to eliminate duplicates Z: 20 32.363 2.097 0.614 0.933 0.947 0.947 CB 1.616 20 residues pruned to eliminate duplicates Z: 13 6.444 1.910 0.362 0.311 0.750 0.417 CB 1.176 13 residues pruned to eliminate duplicates Z: 6 7.352 1.595 0.266 0.829 1.000 0.600 N 1.226 6 residues pruned to eliminate duplicates Z: 8 7.369 1.862 0.139 0.592 1.000 0.429 CB 1.202 8 residues pruned to eliminate duplicates Z: 14 22.792 2.083 0.451 0.934 1.000 0.923 CB 1.458 14 residues pruned to eliminate duplicates Z: 11 7.764 1.742 0.551 0.362 1.000 0.900 CB 1.054 11 residues pruned to eliminate duplicates Z: 11 14.340 1.918 1.344 0.534 0.900 0.400 CB 1.084 11 residues pruned to eliminate duplicates Z: 11 11.560 1.859 0.870 0.459 1.000 0.600 CB 1.097 16 residues pruned to eliminate duplicates Z: 14 28.591 2.141 0.823 0.925 1.000 0.846 CB 1.426 14 residues pruned to eliminate duplicates Z: 33 17.368 1.853 0.745 0.518 0.938 0.500 CB 0.995 33 residues pruned to eliminate duplicates Z: 14 33.193 2.202 0.979 0.931 1.000 1.000 CB 1.476 14 residues pruned to eliminate duplicates Z: 25 24.144 2.057 0.810 0.574 0.917 0.667 CB 1.345 25 residues pruned to eliminate duplicates Z: 24 16.032 2.090 0.467 0.347 0.870 0.565 CB 1.480 24 residues pruned to eliminate duplicates Z: 7 3.776 1.398 0.154 0.636 0.833 0.667 N 1.008 7 residues pruned to eliminate duplicates Z: 8 4.014 1.629 0.314 0.325 0.714 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 39 40.816 2.155 0.803 0.607 1.000 0.711 CB 1.540 39 residues pruned to eliminate duplicates Z: 16 16.211 1.864 0.201 0.884 1.000 0.867 CB 1.351 16 residues pruned to eliminate duplicates Z: 17 7.948 1.642 0.517 0.363 0.688 0.375 CA 1.345 17 residues pruned to eliminate duplicates Z: 7 7.700 1.695 0.265 0.792 1.000 0.833 CA 1.134 7 residues pruned to eliminate duplicates Z: 16 20.564 1.865 0.783 0.652 0.933 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 20 10.694 1.865 0.422 0.381 0.842 0.526 CB 1.246 20 residues pruned to eliminate duplicates Z: 11 22.222 2.225 0.449 0.926 1.000 0.600 CB 1.529 11 residues pruned to eliminate duplicates Z: 15 9.453 1.816 0.533 0.366 0.786 0.714 CB 1.334 13 residues pruned to eliminate duplicates Z: 37 27.134 2.118 0.662 0.582 0.972 0.722 CB 1.221 37 residues pruned to eliminate duplicates Z: 20 33.132 2.104 0.701 0.908 0.947 0.789 CB 1.593 20 residues pruned to eliminate duplicates 7 1.751 1.239 0.257 0.427 0.667 0.333 CB 0.743 ? Z: 6 3.602 1.777 -0.042 0.366 0.800 0.600 C 1.365 6 residues pruned to eliminate duplicates Z: 25 20.592 2.111 0.730 0.340 0.875 0.667 CB 1.566 25 residues pruned to eliminate duplicates Z: 28 24.872 2.117 0.626 0.492 1.000 0.741 CB 1.402 28 residues pruned to eliminate duplicates Z: 15 11.517 1.816 0.902 0.373 0.929 0.714 CB 1.100 15 residues pruned to eliminate duplicates Z: 17 21.455 1.829 0.718 0.718 1.000 0.750 CB 1.402 17 residues pruned to eliminate duplicates Z: 14 14.201 1.894 0.506 0.524 0.923 0.692 CB 1.462 14 residues pruned to eliminate duplicates Z: 14 21.114 2.119 0.504 0.860 1.000 0.692 CB 1.351 14 residues pruned to eliminate duplicates Z: 10 15.971 2.149 1.210 0.630 1.000 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 13 29.566 1.989 0.961 0.895 1.000 0.833 C 1.569 13 residues pruned to eliminate duplicates Z: 57 41.506 2.125 0.771 0.544 0.982 0.589 CB 1.437 57 residues pruned to eliminate duplicates Z: 12 20.713 2.114 0.540 0.876 0.909 0.636 C 1.534 12 residues pruned to eliminate duplicates Z: 18 23.580 2.139 1.024 0.443 0.941 0.647 CB 1.488 18 residues pruned to eliminate duplicates Z: 11 9.000 2.009 0.556 0.403 0.900 0.700 CB 1.120 11 residues pruned to eliminate duplicates Z: 8 15.327 1.838 0.771 0.879 1.000 0.714 CB 1.291 8 residues pruned to eliminate duplicates Z: 31 19.774 2.072 0.621 0.242 0.933 0.367 CB 1.552 31 residues pruned to eliminate duplicates Z: 6 10.112 2.129 0.667 0.828 0.800 0.800 CB 1.199 6 residues pruned to eliminate duplicates Z: 99 57.356 2.167 0.917 0.530 0.908 0.653 CB 1.492 99 residues pruned to eliminate duplicates Z: 16 13.241 1.788 0.684 0.485 0.867 0.733 CB 1.330 16 residues pruned to eliminate duplicates Z: 8 9.269 1.827 0.253 0.855 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 7.800 1.740 0.746 0.580 1.000 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 27 18.428 1.958 0.349 0.686 0.923 0.769 CB 1.249 27 residues pruned to eliminate duplicates Z: 8 11.480 1.816 0.313 0.825 1.000 0.857 CB 1.373 8 residues pruned to eliminate duplicates Z: 15 21.176 1.986 0.440 0.921 1.000 0.857 CB 1.392 15 residues pruned to eliminate duplicates Z: 6 13.220 1.998 0.486 0.806 1.000 0.400 CB 1.524 6 residues pruned to eliminate duplicates Z: 14 27.065 2.104 0.683 0.921 1.000 0.923 CB 1.492 14 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 12 B: 184 CC for partial structure against native data = 42.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.362, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.412, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.507, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.528, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.537, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.823 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.823 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1622 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.344 2.107 0.228 0.936 1.000 1.000 CB 1.608 B: 18 18.691 2.139 0.660 0.385 0.941 0.294 CB 1.533 C: 21 30.056 2.147 0.476 0.901 1.000 0.950 CB 1.514 D: 12 17.532 2.161 0.540 0.917 1.000 1.000 CB 1.121 E: 13 23.789 2.284 0.327 0.908 1.000 1.000 CB 1.610 F: 45 39.535 2.207 0.765 0.520 0.977 0.659 CB 1.535 13 residues pruned to eliminate duplicates G: 19 32.376 2.190 0.525 0.949 0.944 0.944 CB 1.670 19 residues pruned to eliminate duplicates H: 11 24.219 2.378 0.447 0.924 1.000 0.800 CB 1.563 I: 11 32.251 2.364 0.738 0.931 1.000 0.800 CB 1.735 11 residues pruned to eliminate duplicates J: 10 8.141 1.796 0.188 0.617 0.889 0.667 CB 1.282 10 residues pruned to eliminate duplicates K: 14 33.220 2.298 0.749 0.891 1.000 0.846 CB 1.648 14 residues pruned to eliminate duplicates L: 14 25.290 2.289 0.339 0.909 1.000 0.846 CB 1.624 14 residues pruned to eliminate duplicates M: 41 29.942 2.214 0.629 0.521 0.900 0.675 CB 1.429 11 residues pruned to eliminate duplicates N: 13 14.168 2.082 0.835 0.390 0.917 0.583 CB 1.313 O: 13 25.320 2.233 0.672 0.838 0.917 0.833 CB 1.596 14 residues pruned to eliminate duplicates P: 14 25.430 2.244 0.382 0.902 1.000 0.923 CB 1.623 14 residues pruned to eliminate duplicates Q: 16 23.401 2.030 0.440 0.929 0.933 0.733 CB 1.550 16 residues pruned to eliminate duplicates R: 20 34.527 2.232 0.557 0.922 1.000 0.789 CB 1.603 21 residues pruned to eliminate duplicates S: 13 16.431 2.189 0.283 0.805 1.000 0.833 CB 1.294 13 residues pruned to eliminate duplicates T: 14 30.372 2.312 0.601 0.869 1.000 0.769 CB 1.663 14 residues pruned to eliminate duplicates U: 11 29.173 2.342 0.655 0.917 1.000 0.800 CB 1.680 11 residues pruned to eliminate duplicates V: 19 24.808 2.165 0.214 0.918 1.000 0.944 CB 1.569 19 residues pruned to eliminate duplicates W: 43 45.917 2.293 0.738 0.662 0.929 0.619 CB 1.648 34 residues pruned to eliminate duplicates X: 11 16.859 2.251 0.326 0.887 1.000 1.000 CB 1.288 11 residues pruned to eliminate duplicates Y: 14 12.492 1.918 0.352 0.496 0.923 0.769 CA 1.454 Z: 11 21.600 2.348 0.275 0.931 1.000 1.000 CB 1.595 11 residues pruned to eliminate duplicates Z: 14 30.595 2.308 0.578 0.907 1.000 0.923 CB 1.656 14 residues pruned to eliminate duplicates Z: 18 12.421 1.996 0.299 0.452 0.824 0.471 CB 1.482 21 residues pruned to eliminate duplicates Z: 21 35.527 2.114 0.663 0.893 1.000 0.900 CB 1.622 21 residues pruned to eliminate duplicates Z: 14 27.601 2.311 0.480 0.886 1.000 0.846 CB 1.614 14 residues pruned to eliminate duplicates Z: 13 17.766 2.026 0.246 0.879 1.000 0.833 CB 1.473 13 residues pruned to eliminate duplicates Z: 60 34.068 2.151 0.451 0.556 0.932 0.593 CB 1.443 52 residues pruned to eliminate duplicates Z: 14 37.366 2.295 0.903 0.905 1.000 0.923 CB 1.690 14 residues pruned to eliminate duplicates Z: 12 17.928 2.104 0.728 0.881 1.000 1.000 CB 1.077 12 residues pruned to eliminate duplicates Z: 14 31.686 2.294 0.611 0.901 1.000 0.923 CB 1.697 14 residues pruned to eliminate duplicates Z: 15 26.876 2.108 0.520 0.929 1.000 0.786 CB 1.569 15 residues pruned to eliminate duplicates Z: 16 16.002 1.990 0.176 0.835 0.933 0.867 CB 1.417 16 residues pruned to eliminate duplicates Z: 75 42.653 2.233 0.512 0.608 0.946 0.689 CB 1.401 76 residues pruned to eliminate duplicates Z: 16 28.704 1.987 0.816 0.867 1.000 0.667 CB 1.503 17 residues pruned to eliminate duplicates Z: 14 29.278 2.301 0.462 0.921 1.000 0.923 CB 1.698 14 residues pruned to eliminate duplicates Z: 13 17.412 2.208 0.336 0.859 1.000 0.917 CB 1.254 13 residues pruned to eliminate duplicates Z: 29 24.277 2.150 0.617 0.360 0.964 0.679 CB 1.592 16 residues pruned to eliminate duplicates Z: 49 41.046 2.309 0.566 0.599 0.958 0.729 CB 1.556 49 residues pruned to eliminate duplicates Z: 14 32.889 2.309 0.713 0.913 1.000 0.923 CB 1.632 14 residues pruned to eliminate duplicates Z: 36 24.965 2.125 0.494 0.543 0.886 0.600 CB 1.440 36 residues pruned to eliminate duplicates Z: 84 62.767 2.313 0.752 0.612 0.916 0.747 CB 1.670 84 residues pruned to eliminate duplicates Z: 12 17.500 2.227 0.037 0.900 1.000 0.909 CB 1.633 12 residues pruned to eliminate duplicates Z: 19 37.959 2.297 0.569 0.937 1.000 1.000 CB 1.727 19 residues pruned to eliminate duplicates Z: 51 48.723 2.231 0.879 0.589 0.920 0.660 CB 1.641 51 residues pruned to eliminate duplicates Z: 15 14.154 1.966 0.101 0.948 1.000 1.000 CB 1.207 15 residues pruned to eliminate duplicates Z: 13 25.488 2.225 0.578 0.911 1.000 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 22 22.525 2.100 0.307 0.737 0.952 0.857 CB 1.520 22 residues pruned to eliminate duplicates Z: 15 13.068 1.896 0.280 0.563 1.000 0.643 CB 1.354 15 residues pruned to eliminate duplicates Z: 21 27.150 2.090 0.509 0.897 0.900 0.900 CB 1.531 21 residues pruned to eliminate duplicates Z: 13 19.641 2.021 0.614 0.848 1.000 0.917 CB 1.289 13 residues pruned to eliminate duplicates Z: 58 42.385 2.229 0.605 0.496 0.930 0.632 CB 1.695 58 residues pruned to eliminate duplicates Z: 7 5.241 1.697 -0.039 0.852 1.000 0.667 CA 0.971 7 residues pruned to eliminate duplicates Z: 13 15.960 2.196 0.306 0.842 0.917 0.917 CB 1.306 13 residues pruned to eliminate duplicates Z: 36 31.161 2.346 0.360 0.667 0.971 0.829 CB 1.456 37 residues pruned to eliminate duplicates Z: 61 41.828 2.278 0.566 0.521 0.917 0.650 CB 1.618 61 residues pruned to eliminate duplicates Z: 15 26.944 2.117 0.435 0.954 1.000 0.857 CB 1.631 15 residues pruned to eliminate duplicates Z: 12 16.153 2.163 0.582 0.485 1.000 0.727 CB 1.445 12 residues pruned to eliminate duplicates Z: 12 22.820 2.226 0.330 0.854 1.000 0.818 C 1.717 12 residues pruned to eliminate duplicates Z: 15 26.932 2.120 0.580 0.922 0.929 0.857 CB 1.627 15 residues pruned to eliminate duplicates Z: 15 26.936 2.101 0.807 0.903 0.857 0.714 CB 1.576 15 residues pruned to eliminate duplicates Z: 12 19.670 2.044 0.478 0.936 1.000 0.818 CB 1.367 12 residues pruned to eliminate duplicates Z: 16 21.034 2.004 0.245 0.928 1.000 0.800 CB 1.524 16 residues pruned to eliminate duplicates Z: 38 47.828 2.305 0.943 0.611 0.946 0.595 CB 1.670 38 residues pruned to eliminate duplicates Z: 22 25.382 2.114 0.412 0.748 0.952 0.810 CB 1.561 22 residues pruned to eliminate duplicates Z: 12 19.099 2.241 0.097 0.891 1.000 0.818 CB 1.684 12 residues pruned to eliminate duplicates Z: 49 42.323 2.298 0.630 0.604 0.917 0.708 CB 1.612 49 residues pruned to eliminate duplicates Z: 13 18.945 2.066 0.270 0.857 1.000 0.750 CB 1.536 13 residues pruned to eliminate duplicates Z: 15 22.608 2.085 0.287 0.922 1.000 0.857 CB 1.583 15 residues pruned to eliminate duplicates Z: 6 10.294 1.793 0.523 0.829 1.000 1.000 CB 1.268 6 residues pruned to eliminate duplicates Z: 20 42.345 2.231 0.798 0.944 1.000 1.000 CB 1.677 20 residues pruned to eliminate duplicates Z: 25 22.787 2.037 0.343 0.666 0.958 0.708 CB 1.521 25 residues pruned to eliminate duplicates Z: 20 42.708 2.221 0.803 0.935 1.000 0.789 CB 1.706 20 residues pruned to eliminate duplicates Z: 23 27.637 2.133 0.394 0.724 1.000 0.682 CB 1.620 23 residues pruned to eliminate duplicates Z: 102 56.215 2.256 0.598 0.551 0.901 0.723 CB 1.638 102 residues pruned to eliminate duplicates Z: 20 42.346 2.146 0.836 0.944 1.000 0.895 CB 1.708 20 residues pruned to eliminate duplicates Z: 12 6.975 1.859 0.242 0.436 0.727 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 6 5.585 2.016 -0.080 0.732 0.800 0.800 CA 1.366 6 residues pruned to eliminate duplicates Z: 14 20.981 2.138 0.189 0.936 1.000 0.923 CB 1.594 14 residues pruned to eliminate duplicates Z: 93 59.341 2.269 0.681 0.560 0.935 0.674 CB 1.637 93 residues pruned to eliminate duplicates Z: 13 16.773 2.070 0.162 0.894 1.000 1.000 CB 1.444 13 residues pruned to eliminate duplicates Z: 22 16.353 2.133 0.402 0.391 0.905 0.524 CB 1.481 22 residues pruned to eliminate duplicates Z: 101 59.796 2.294 0.588 0.562 0.930 0.650 CB 1.662 102 residues pruned to eliminate duplicates Z: 12 17.504 2.171 0.414 0.884 1.000 1.000 CB 1.243 12 residues pruned to eliminate duplicates Z: 7 9.686 1.896 0.303 0.860 1.000 0.667 C 1.177 7 residues pruned to eliminate duplicates Z: 20 28.904 2.183 0.386 0.931 1.000 0.895 CB 1.531 20 residues pruned to eliminate duplicates Z: 11 6.859 1.949 0.122 0.418 0.700 0.500 CA 1.543 11 residues pruned to eliminate duplicates Z: 91 54.203 2.257 0.646 0.563 0.900 0.678 CB 1.608 91 residues pruned to eliminate duplicates Z: 12 19.104 2.186 0.107 0.884 1.000 0.818 CA 1.719 12 residues pruned to eliminate duplicates Z: 16 12.521 1.905 0.189 0.448 1.000 0.533 CB 1.506 16 residues pruned to eliminate duplicates Z: 12 19.804 2.204 0.225 0.801 1.000 0.727 C 1.699 12 residues pruned to eliminate duplicates Z: 10 10.215 1.905 0.218 0.602 0.889 0.667 CB 1.498 10 residues pruned to eliminate duplicates Z: 25 39.377 2.186 1.013 0.812 0.917 0.750 CB 1.519 25 residues pruned to eliminate duplicates Z: 12 18.094 2.192 0.113 0.907 1.000 1.000 CB 1.590 12 residues pruned to eliminate duplicates Z: 40 30.358 2.107 0.434 0.642 0.949 0.718 CB 1.485 40 residues pruned to eliminate duplicates Z: 20 38.311 2.229 0.783 0.898 0.947 0.947 CB 1.669 20 residues pruned to eliminate duplicates Z: 14 32.052 2.288 0.655 0.915 1.000 0.923 CB 1.658 14 residues pruned to eliminate duplicates Z: 13 13.028 2.139 0.303 0.858 0.917 0.917 CB 1.084 13 residues pruned to eliminate duplicates Z: 16 23.860 1.993 0.538 0.885 1.000 0.733 CB 1.451 16 residues pruned to eliminate duplicates Z: 46 36.326 2.205 0.615 0.498 0.933 0.600 CB 1.633 46 residues pruned to eliminate duplicates Z: 27 19.971 2.182 0.443 0.314 0.923 0.654 CB 1.656 27 residues pruned to eliminate duplicates Z: 30 23.533 2.151 0.676 0.432 0.862 0.586 CB 1.509 30 residues pruned to eliminate duplicates Z: 27 21.328 2.124 0.795 0.398 0.885 0.615 CB 1.381 27 residues pruned to eliminate duplicates Z: 99 57.997 2.214 0.689 0.556 0.929 0.704 CB 1.598 99 residues pruned to eliminate duplicates Z: 13 11.422 1.986 0.620 0.434 0.917 0.667 CB 1.197 13 residues pruned to eliminate duplicates Z: 20 46.448 2.210 1.014 0.931 1.000 0.842 CB 1.674 20 residues pruned to eliminate duplicates Z: 62 40.467 2.199 0.534 0.566 0.967 0.705 CB 1.489 62 residues pruned to eliminate duplicates Z: 14 34.248 2.314 0.812 0.910 1.000 0.923 CB 1.607 14 residues pruned to eliminate duplicates Z: 21 38.327 2.135 0.833 0.924 0.950 0.800 CB 1.619 21 residues pruned to eliminate duplicates Z: 68 47.277 2.227 0.609 0.521 0.955 0.612 CB 1.652 68 residues pruned to eliminate duplicates Z: 32 19.417 2.148 0.421 0.508 0.935 0.806 CB 1.211 32 residues pruned to eliminate duplicates Z: 14 25.133 2.226 0.534 0.871 1.000 0.923 CB 1.490 14 residues pruned to eliminate duplicates Z: 75 52.500 2.266 0.642 0.609 0.932 0.703 CB 1.586 75 residues pruned to eliminate duplicates Z: 62 40.135 2.209 0.482 0.578 0.951 0.656 CB 1.531 62 residues pruned to eliminate duplicates Z: 39 29.162 2.114 0.489 0.593 0.974 0.605 CB 1.412 39 residues pruned to eliminate duplicates Z: 16 23.737 2.025 0.354 0.927 1.000 0.733 CB 1.566 16 residues pruned to eliminate duplicates Z: 83 62.312 2.290 0.722 0.593 0.951 0.707 CB 1.678 83 residues pruned to eliminate duplicates Z: 91 51.313 2.234 0.501 0.582 0.922 0.711 CB 1.617 90 residues pruned to eliminate duplicates Z: 98 57.469 2.246 0.583 0.574 0.948 0.711 CB 1.612 98 residues pruned to eliminate duplicates Z: 111 59.908 2.261 0.612 0.531 0.927 0.618 CB 1.639 111 residues pruned to eliminate duplicates Z: 15 34.049 2.178 0.788 0.919 1.000 0.929 CB 1.647 15 residues pruned to eliminate duplicates Z: 14 22.948 2.177 0.522 0.851 0.923 0.692 CB 1.539 14 residues pruned to eliminate duplicates Z: 71 57.114 2.252 0.677 0.646 0.957 0.671 CB 1.647 71 residues pruned to eliminate duplicates Z: 6 7.087 1.897 0.067 0.823 1.000 0.800 CA 1.184 6 residues pruned to eliminate duplicates Z: 8 7.971 1.753 0.650 0.385 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 10 8.245 1.801 0.198 0.652 0.889 0.778 CB 1.244 10 residues pruned to eliminate duplicates Z: 13 20.475 2.181 0.496 0.850 1.000 0.917 CB 1.342 13 residues pruned to eliminate duplicates Z: 7 6.817 1.573 0.026 0.847 1.000 0.833 N 1.281 7 residues pruned to eliminate duplicates Z: 20 30.966 2.117 0.524 0.870 0.947 0.737 CA 1.697 20 residues pruned to eliminate duplicates Z: 6 10.017 1.727 1.199 0.597 1.000 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 6 5.690 1.800 -0.081 0.885 1.000 1.000 CB 1.111 6 residues pruned to eliminate duplicates Z: 15 29.741 2.152 0.634 0.899 1.000 0.786 CB 1.616 15 residues pruned to eliminate duplicates Z: 6 7.687 2.174 -0.131 0.859 1.000 0.800 CB 1.338 6 residues pruned to eliminate duplicates Z: 13 16.687 2.134 0.358 0.509 1.000 0.833 CB 1.648 13 residues pruned to eliminate duplicates Z: 10 6.190 1.850 0.243 0.492 0.889 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 15 21.444 2.068 0.236 0.913 1.000 0.929 CB 1.586 15 residues pruned to eliminate duplicates Z: 20 26.097 2.101 0.497 0.882 0.842 0.684 CB 1.636 20 residues pruned to eliminate duplicates Z: 34 37.686 2.169 0.710 0.695 0.909 0.667 CB 1.628 34 residues pruned to eliminate duplicates Z: 38 32.031 2.255 0.690 0.557 0.919 0.703 CB 1.423 38 residues pruned to eliminate duplicates Z: 14 6.788 1.766 0.380 0.364 0.769 0.462 CB 1.163 14 residues pruned to eliminate duplicates Z: 48 42.900 2.208 0.796 0.492 0.915 0.702 CB 1.739 48 residues pruned to eliminate duplicates Z: 6 8.279 2.035 0.220 0.791 1.000 0.200 CB 1.155 6 residues pruned to eliminate duplicates Z: 14 13.706 1.969 0.453 0.501 0.923 0.769 CB 1.438 14 residues pruned to eliminate duplicates Z: 11 13.603 2.024 0.501 0.476 0.900 0.700 CA 1.611 11 residues pruned to eliminate duplicates Z: 13 22.218 2.080 0.940 0.898 0.917 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 18 38.191 2.193 0.833 0.940 1.000 0.824 CB 1.600 18 residues pruned to eliminate duplicates Z: 27 24.222 2.153 0.729 0.403 0.923 0.692 CB 1.531 27 residues pruned to eliminate duplicates Z: 14 17.268 2.009 0.929 0.547 0.923 0.615 CB 1.279 14 residues pruned to eliminate duplicates Z: 13 11.222 2.042 0.138 0.489 0.917 0.750 CA 1.538 13 residues pruned to eliminate duplicates Z: 12 10.589 1.690 0.342 0.593 0.909 0.545 C 1.416 12 residues pruned to eliminate duplicates Z: 13 17.152 2.000 0.704 0.850 1.000 0.917 CB 1.076 13 residues pruned to eliminate duplicates Z: 11 21.884 2.282 0.268 0.922 1.000 0.800 CB 1.681 11 residues pruned to eliminate duplicates Z: 10 22.125 2.147 0.714 0.700 1.000 0.778 CA 1.670 10 residues pruned to eliminate duplicates Z: 6 3.015 1.313 -0.032 0.768 1.000 0.800 N 0.836 6 residues pruned to eliminate duplicates Z: 21 22.689 2.161 0.246 0.713 1.000 0.750 CB 1.553 21 residues pruned to eliminate duplicates Z: 7 11.110 1.924 0.405 0.522 1.000 0.667 C 1.642 7 residues pruned to eliminate duplicates Z: 15 14.822 2.097 0.693 0.490 0.857 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 6 2.700 1.449 0.285 0.465 1.000 0.600 CB 0.672 6 residues pruned to eliminate duplicates Z: 7 10.625 1.980 0.389 0.830 0.833 0.833 CB 1.422 7 residues pruned to eliminate duplicates Z: 38 37.022 2.258 0.751 0.595 0.919 0.622 CB 1.530 38 residues pruned to eliminate duplicates Z: 26 19.994 2.110 0.492 0.375 0.960 0.440 CB 1.512 26 residues pruned to eliminate duplicates Z: 7 7.663 1.607 0.388 0.890 1.000 1.000 CA 1.009 7 residues pruned to eliminate duplicates Z: 99 50.093 2.228 0.636 0.520 0.898 0.643 CB 1.516 99 residues pruned to eliminate duplicates Z: 19 20.035 2.132 0.218 0.762 0.944 0.778 CB 1.526 19 residues pruned to eliminate duplicates Z: 96 65.303 2.263 0.746 0.590 0.947 0.674 CB 1.642 96 residues pruned to eliminate duplicates Z: 45 34.263 2.230 0.683 0.589 0.909 0.682 CB 1.391 45 residues pruned to eliminate duplicates Z: 8 6.145 1.139 0.791 0.843 1.000 1.000 N 0.848 8 residues pruned to eliminate duplicates Z: 16 20.465 2.008 1.075 0.412 0.867 0.400 CB 1.605 16 residues pruned to eliminate duplicates Z: 40 48.867 2.250 0.813 0.616 1.000 0.795 CB 1.719 40 residues pruned to eliminate duplicates Z: 34 33.508 2.284 0.528 0.655 1.000 0.909 CB 1.447 34 residues pruned to eliminate duplicates Z: 34 26.922 2.174 0.526 0.497 0.879 0.606 CB 1.613 34 residues pruned to eliminate duplicates Z: 9 12.423 1.926 0.428 0.658 0.875 0.875 C 1.575 9 residues pruned to eliminate duplicates Z: 8 7.663 1.712 0.217 0.561 1.000 0.857 CA 1.310 8 residues pruned to eliminate duplicates Z: 6 3.144 1.854 -0.014 0.422 0.600 0.400 CA 1.390 6 residues pruned to eliminate duplicates Z: 14 36.657 2.303 0.815 0.904 1.000 0.692 CB 1.733 14 residues pruned to eliminate duplicates Z: 13 26.223 2.046 0.717 0.903 1.000 0.833 C 1.536 13 residues pruned to eliminate duplicates Z: 43 42.221 2.235 0.755 0.585 0.952 0.738 CB 1.607 43 residues pruned to eliminate duplicates Z: 13 13.918 2.070 0.684 0.414 0.917 0.667 CB 1.376 13 residues pruned to eliminate duplicates Z: 12 21.377 2.059 1.105 0.563 0.909 0.636 CB 1.539 12 residues pruned to eliminate duplicates Z: 36 21.853 2.128 0.350 0.381 0.914 0.629 CB 1.596 36 residues pruned to eliminate duplicates Z: 19 24.014 2.121 0.283 0.919 0.944 0.833 CB 1.552 19 residues pruned to eliminate duplicates Z: 13 19.433 2.141 0.712 0.872 1.000 0.917 CB 1.116 13 residues pruned to eliminate duplicates Z: 48 52.454 2.301 0.904 0.594 0.957 0.681 CB 1.668 48 residues pruned to eliminate duplicates Z: 18 11.727 2.236 0.220 0.221 0.882 0.529 CB 1.639 18 residues pruned to eliminate duplicates Z: 10 11.600 2.143 0.309 0.378 0.889 0.778 C 1.766 10 residues pruned to eliminate duplicates Z: 11 24.668 2.208 0.936 0.926 1.000 1.000 CB 1.279 11 residues pruned to eliminate duplicates Z: 14 25.313 2.254 0.243 0.910 1.000 0.846 CB 1.777 14 residues pruned to eliminate duplicates Z: 11 12.096 1.994 0.430 0.563 1.000 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 33 22.065 2.111 0.578 0.408 0.906 0.562 CB 1.422 33 residues pruned to eliminate duplicates Z: 8 11.910 1.921 0.648 0.744 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates Z: 13 18.638 2.222 0.469 0.856 0.917 0.917 CB 1.326 13 residues pruned to eliminate duplicates Z: 45 43.420 2.229 0.713 0.572 0.955 0.659 CB 1.675 45 residues pruned to eliminate duplicates Z: 28 23.559 2.203 0.529 0.572 0.852 0.667 CB 1.475 28 residues pruned to eliminate duplicates Z: 7 8.235 1.780 0.431 0.385 1.000 0.833 C 1.491 7 residues pruned to eliminate duplicates Z: 12 18.678 1.981 0.425 0.897 1.000 0.909 CB 1.427 12 residues pruned to eliminate duplicates Z: 49 33.728 2.154 0.577 0.448 0.917 0.625 CB 1.648 49 residues pruned to eliminate duplicates Z: 11 22.216 2.135 0.455 0.865 1.000 0.800 CB 1.657 11 residues pruned to eliminate duplicates Z: 6 5.086 1.556 0.516 0.467 0.800 0.600 C 1.246 6 residues pruned to eliminate duplicates Z: 12 3.639 1.614 0.186 0.418 0.818 0.364 CB 0.763 12 residues pruned to eliminate duplicates Z: 6 2.624 1.498 0.436 0.247 0.800 0.200 C 0.913 Z: 17 16.650 1.921 0.063 0.815 1.000 0.812 CA 1.550 17 residues pruned to eliminate duplicates Z: 34 35.349 2.241 0.672 0.514 0.970 0.667 CB 1.671 34 residues pruned to eliminate duplicates Z: 89 50.467 2.262 0.587 0.563 0.886 0.648 CB 1.590 89 residues pruned to eliminate duplicates Z: 10 7.169 1.768 0.262 0.394 1.000 0.889 CA 1.198 10 residues pruned to eliminate duplicates Z: 58 47.510 2.242 0.625 0.705 0.947 0.754 CB 1.513 58 residues pruned to eliminate duplicates Z: 20 25.767 2.037 0.377 0.922 1.000 0.842 CB 1.482 20 residues pruned to eliminate duplicates Z: 34 24.631 2.165 0.556 0.414 0.879 0.636 CB 1.586 34 residues pruned to eliminate duplicates Z: 14 28.021 2.222 0.450 0.916 1.000 0.769 CA 1.703 14 residues pruned to eliminate duplicates Z: 79 52.669 2.264 0.660 0.593 0.897 0.654 CB 1.618 79 residues pruned to eliminate duplicates Z: 16 10.700 2.009 0.613 0.280 0.667 0.533 C 1.640 16 residues pruned to eliminate duplicates Z: 12 16.290 2.019 0.810 0.520 1.000 0.818 CB 1.318 12 residues pruned to eliminate duplicates Z: 22 22.564 2.228 0.687 0.372 0.905 0.524 CB 1.661 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.659 1.832 0.373 0.294 1.000 0.800 CB 1.266 6 residues pruned to eliminate duplicates Z: 14 13.398 2.018 0.776 0.390 0.923 0.769 CB 1.262 14 residues pruned to eliminate duplicates Z: 12 16.943 2.183 0.877 0.371 1.000 0.727 CB 1.431 13 residues pruned to eliminate duplicates Z: 7 4.465 1.820 0.467 0.197 0.833 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 13 16.084 2.088 0.865 0.418 0.917 0.667 CB 1.417 13 residues pruned to eliminate duplicates Z: 6 4.590 1.535 0.572 0.330 1.000 0.600 CA 1.025 6 residues pruned to eliminate duplicates Z: 12 11.655 2.062 0.344 0.465 1.000 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 13 13.410 1.992 0.739 0.472 0.917 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 14.669 1.988 0.774 0.387 1.000 0.667 CB 1.354 13 residues pruned to eliminate duplicates Z: 14 17.271 2.114 0.451 0.550 0.923 0.615 CA 1.610 14 residues pruned to eliminate duplicates Z: 13 17.306 2.163 0.273 0.536 1.000 0.583 C 1.752 14 residues pruned to eliminate duplicates Z: 6 3.501 1.766 0.255 0.232 0.800 0.800 CA 1.207 6 residues pruned to eliminate duplicates Z: 15 14.074 1.949 0.302 0.484 0.929 0.714 CA 1.621 15 residues pruned to eliminate duplicates Z: 101 60.410 2.302 0.578 0.556 0.940 0.720 CB 1.676 101 residues pruned to eliminate duplicates Z: 12 14.086 2.228 0.344 0.436 0.909 0.545 CA 1.667 12 residues pruned to eliminate duplicates Z: 15 10.871 1.926 0.242 0.394 0.857 0.500 CB 1.585 15 residues pruned to eliminate duplicates Z: 108 56.229 2.266 0.559 0.541 0.916 0.645 CB 1.615 108 residues pruned to eliminate duplicates Z: 78 49.073 2.281 0.542 0.578 0.909 0.610 CB 1.623 78 residues pruned to eliminate duplicates Z: 65 49.805 2.331 0.576 0.591 0.938 0.656 CB 1.656 65 residues pruned to eliminate duplicates Z: 67 38.707 2.164 0.580 0.473 0.894 0.561 CB 1.602 67 residues pruned to eliminate duplicates Z: 85 58.621 2.312 0.619 0.576 0.964 0.643 CB 1.646 85 residues pruned to eliminate duplicates Z: 25 18.042 2.226 0.535 0.255 0.875 0.500 CB 1.631 25 residues pruned to eliminate duplicates Z: 87 58.142 2.294 0.584 0.589 0.953 0.721 CB 1.662 87 residues pruned to eliminate duplicates Z: 102 60.447 2.287 0.620 0.551 0.921 0.634 CB 1.678 102 residues pruned to eliminate duplicates Z: 100 53.397 2.267 0.567 0.539 0.899 0.636 CB 1.617 100 residues pruned to eliminate duplicates Z: 24 18.850 2.293 0.551 0.256 0.870 0.435 CB 1.681 24 residues pruned to eliminate duplicates Z: 45 39.685 2.288 0.627 0.534 0.909 0.682 CB 1.711 45 residues pruned to eliminate duplicates Z: 115 55.777 2.248 0.548 0.515 0.921 0.632 CB 1.607 115 residues pruned to eliminate duplicates Z: 110 61.474 2.258 0.617 0.530 0.936 0.661 CB 1.673 110 residues pruned to eliminate duplicates Z: 55 38.559 2.253 0.648 0.499 0.852 0.593 CB 1.660 55 residues pruned to eliminate duplicates Z: 88 54.662 2.291 0.578 0.566 0.920 0.678 CB 1.654 88 residues pruned to eliminate duplicates Z: 91 56.964 2.306 0.614 0.559 0.911 0.667 CB 1.672 91 residues pruned to eliminate duplicates Z: 34 22.086 2.204 0.450 0.296 0.879 0.606 CB 1.720 34 residues pruned to eliminate duplicates Z: 102 55.867 2.269 0.596 0.552 0.901 0.653 CB 1.619 102 residues pruned to eliminate duplicates Z: 59 44.324 2.260 0.587 0.481 0.948 0.621 CB 1.744 59 residues pruned to eliminate duplicates Z: 93 55.365 2.260 0.550 0.576 0.935 0.620 CB 1.639 93 residues pruned to eliminate duplicates Z: 108 61.225 2.275 0.660 0.537 0.916 0.673 CB 1.651 108 residues pruned to eliminate duplicates Z: 102 59.351 2.300 0.578 0.545 0.950 0.653 CB 1.638 102 residues pruned to eliminate duplicates Z: 58 42.169 2.237 0.547 0.538 0.965 0.702 CB 1.611 58 residues pruned to eliminate duplicates Z: 75 53.819 2.260 0.609 0.625 0.946 0.703 CB 1.616 75 residues pruned to eliminate duplicates Z: 48 48.417 2.302 0.697 0.596 0.936 0.702 CB 1.762 48 residues pruned to eliminate duplicates Z: 103 55.048 2.258 0.631 0.499 0.912 0.647 CB 1.626 103 residues pruned to eliminate duplicates Z: 98 57.179 2.267 0.617 0.554 0.938 0.660 CB 1.602 98 residues pruned to eliminate duplicates Z: 108 59.235 2.260 0.590 0.552 0.935 0.682 CB 1.621 108 residues pruned to eliminate duplicates Z: 98 63.472 2.301 0.703 0.559 0.948 0.691 CB 1.638 98 residues pruned to eliminate duplicates Z: 53 48.091 2.316 0.750 0.572 0.942 0.731 CB 1.629 53 residues pruned to eliminate duplicates Z: 63 40.877 2.264 0.585 0.491 0.871 0.661 CB 1.676 63 residues pruned to eliminate duplicates Z: 53 39.855 2.203 0.598 0.538 0.942 0.615 CB 1.605 53 residues pruned to eliminate duplicates Z: 48 34.913 2.211 0.563 0.471 0.915 0.596 CB 1.657 48 residues pruned to eliminate duplicates Z: 52 47.435 2.303 0.788 0.551 0.922 0.686 CB 1.666 52 residues pruned to eliminate duplicates Z: 55 40.923 2.275 0.589 0.529 0.889 0.704 CB 1.685 55 residues pruned to eliminate duplicates Z: 73 59.324 2.307 0.640 0.632 0.986 0.792 CB 1.655 73 residues pruned to eliminate duplicates Z: 99 61.217 2.280 0.632 0.566 0.969 0.663 CB 1.608 99 residues pruned to eliminate duplicates Z: 49 46.367 2.254 0.706 0.571 0.938 0.688 CB 1.733 49 residues pruned to eliminate duplicates Z: 73 55.141 2.283 0.644 0.659 0.917 0.736 CB 1.630 73 residues pruned to eliminate duplicates Z: 70 61.886 2.325 0.768 0.642 0.942 0.725 CB 1.685 70 residues pruned to eliminate duplicates Z: 114 59.014 2.254 0.574 0.526 0.956 0.664 CB 1.595 114 residues pruned to eliminate duplicates Z: 80 44.786 2.177 0.651 0.476 0.911 0.608 CB 1.577 80 residues pruned to eliminate duplicates Z: 85 60.014 2.305 0.620 0.604 0.964 0.750 CB 1.648 85 residues pruned to eliminate duplicates Z: 39 35.702 2.202 0.639 0.667 0.921 0.711 CB 1.493 39 residues pruned to eliminate duplicates Z: 68 44.472 2.239 0.634 0.557 0.910 0.687 CB 1.543 68 residues pruned to eliminate duplicates Z: 76 42.308 2.232 0.549 0.555 0.933 0.720 CB 1.435 76 residues pruned to eliminate duplicates Z: 86 59.356 2.305 0.658 0.586 0.941 0.729 CB 1.648 86 residues pruned to eliminate duplicates Z: 98 60.752 2.270 0.703 0.553 0.928 0.639 CB 1.633 98 residues pruned to eliminate duplicates Z: 88 56.989 2.261 0.667 0.580 0.954 0.701 CB 1.573 88 residues pruned to eliminate duplicates Z: 64 46.914 2.243 0.714 0.507 0.921 0.667 CB 1.658 64 residues pruned to eliminate duplicates Z: 13 14.564 2.175 0.705 0.447 0.833 0.500 CB 1.437 13 residues pruned to eliminate duplicates Z: 26 30.989 2.323 0.624 0.635 0.880 0.640 CB 1.644 26 residues pruned to eliminate duplicates Z: 59 33.325 2.203 0.432 0.540 0.862 0.586 CB 1.547 59 residues pruned to eliminate duplicates Z: 90 56.915 2.251 0.657 0.584 0.933 0.629 CB 1.599 90 residues pruned to eliminate duplicates Z: 40 40.309 2.299 0.671 0.614 0.949 0.667 CB 1.590 40 residues pruned to eliminate duplicates Z: 70 44.589 2.202 0.629 0.561 0.913 0.652 CB 1.545 70 residues pruned to eliminate duplicates Z: 42 34.950 2.251 0.615 0.576 0.902 0.659 CB 1.546 42 residues pruned to eliminate duplicates Z: 38 41.324 2.266 0.649 0.602 0.973 0.649 CB 1.695 38 residues pruned to eliminate duplicates Z: 38 39.641 2.294 0.684 0.618 0.946 0.595 CB 1.595 38 residues pruned to eliminate duplicates Z: 22 32.643 2.278 0.576 0.813 0.952 0.762 CB 1.587 22 residues pruned to eliminate duplicates Z: 44 33.672 2.251 0.539 0.566 0.884 0.651 CB 1.574 44 residues pruned to eliminate duplicates Z: 60 41.024 2.222 0.679 0.541 0.881 0.627 CB 1.559 60 residues pruned to eliminate duplicates Z: 61 48.204 2.259 0.712 0.563 0.933 0.667 CB 1.622 61 residues pruned to eliminate duplicates Z: 39 40.138 2.221 0.806 0.672 0.895 0.684 CB 1.548 39 residues pruned to eliminate duplicates Z: 18 39.149 2.325 0.838 0.837 1.000 0.706 CB 1.662 18 residues pruned to eliminate duplicates Z: 38 44.109 2.282 0.995 0.619 0.892 0.622 CB 1.595 38 residues pruned to eliminate duplicates Z: 75 59.885 2.226 0.828 0.593 0.959 0.622 CB 1.631 75 residues pruned to eliminate duplicates Z: 55 42.880 2.210 0.796 0.548 0.870 0.593 CB 1.612 55 residues pruned to eliminate duplicates Z: 42 48.729 2.312 0.952 0.600 0.927 0.707 CB 1.654 50 residues pruned to eliminate duplicates Z: 20 45.421 2.188 0.984 0.920 1.000 0.526 CB 1.691 20 residues pruned to eliminate duplicates Z: 105 62.906 2.262 0.769 0.527 0.913 0.654 CB 1.644 97 residues pruned to eliminate duplicates Z: 22 45.573 2.176 1.134 0.839 0.952 0.714 CB 1.680 22 residues pruned to eliminate duplicates Z: 62 45.036 2.177 0.817 0.533 0.902 0.607 CB 1.565 62 residues pruned to eliminate duplicates Z: 47 42.651 2.196 0.846 0.528 0.935 0.478 CB 1.614 47 residues pruned to eliminate duplicates Z: 92 61.649 2.284 0.801 0.556 0.901 0.659 CB 1.651 92 residues pruned to eliminate duplicates Z: 39 35.428 2.238 0.542 0.605 0.974 0.711 CB 1.547 39 residues pruned to eliminate duplicates Z: 39 48.470 2.320 0.911 0.612 0.974 0.684 CB 1.638 39 residues pruned to eliminate duplicates Z: 39 47.517 2.308 0.863 0.615 0.947 0.684 CB 1.697 39 residues pruned to eliminate duplicates Z: 103 65.163 2.256 0.762 0.522 0.941 0.588 CB 1.688 115 residues pruned to eliminate duplicates Z: 6 9.605 1.651 1.062 0.429 1.000 0.800 C 1.358 6 residues pruned to eliminate duplicates Z: 27 18.564 2.115 0.622 0.287 0.846 0.462 CB 1.595 19 residues pruned to eliminate duplicates Z: 6 5.023 1.912 0.614 0.628 0.400 0.400 N 1.614 6 residues pruned to eliminate duplicates Z: 51 46.837 2.227 0.826 0.548 0.940 0.520 CB 1.653 51 residues pruned to eliminate duplicates Z: 41 41.148 2.241 0.817 0.549 0.950 0.500 CB 1.603 41 residues pruned to eliminate duplicates Z: 46 41.733 2.232 0.790 0.559 0.933 0.578 CB 1.576 48 residues pruned to eliminate duplicates Z: 6 4.620 1.571 0.371 0.266 1.000 0.400 C 1.252 6 residues pruned to eliminate duplicates Z: 21 22.017 2.215 0.845 0.324 0.900 0.600 CB 1.624 27 residues pruned to eliminate duplicates Z: 8 3.571 1.691 0.089 0.383 0.714 0.143 CB 1.162 5 residues pruned to eliminate duplicates Z: 6 4.419 2.068 -0.039 0.400 0.800 0.200 CB 1.381 5 residues pruned to eliminate duplicates Z: 7 5.559 1.809 0.291 0.468 0.833 0.500 CB 1.204 6 residues pruned to eliminate duplicates Z: 7 4.203 1.573 0.352 0.376 0.667 0.667 C 1.381 Z: 6 4.743 1.780 0.550 0.415 0.600 0.600 CB 1.400 8 residues pruned to eliminate duplicates Z: 17 17.386 1.993 0.532 0.838 0.875 0.750 CB 1.216 18 residues pruned to eliminate duplicates Z: 17 15.482 1.949 0.388 0.799 0.875 0.812 CB 1.258 17 residues pruned to eliminate duplicates Z: 48 38.579 2.317 0.602 0.603 0.979 0.702 CB 1.404 48 residues pruned to eliminate duplicates Z: 51 34.966 2.292 0.581 0.566 0.940 0.780 CB 1.362 51 residues pruned to eliminate duplicates Z: 51 32.506 2.295 0.542 0.546 0.900 0.660 CB 1.380 51 residues pruned to eliminate duplicates Z: 41 28.863 2.266 0.400 0.592 0.950 0.825 CB 1.386 41 residues pruned to eliminate duplicates Z: 38 30.774 2.283 0.431 0.614 1.000 0.730 CB 1.390 38 residues pruned to eliminate duplicates Z: 51 34.298 2.287 0.540 0.553 0.960 0.660 CB 1.363 51 residues pruned to eliminate duplicates Z: 141 59.787 2.219 0.564 0.589 0.921 0.700 CB 1.451 212 residues pruned to eliminate duplicates Z: 13 17.524 2.113 0.507 0.879 1.000 1.000 CB 1.151 Z: 13 17.760 2.223 0.459 0.828 1.000 0.917 CB 1.190 13 residues pruned to eliminate duplicates Z: 14 18.325 2.034 0.548 0.757 1.000 0.692 CB 1.284 13 residues pruned to eliminate duplicates Z: 15 17.823 2.096 0.444 0.741 1.000 0.786 CB 1.268 15 residues pruned to eliminate duplicates Z: 49 33.941 2.296 0.479 0.558 0.958 0.667 CB 1.422 13 residues pruned to eliminate duplicates Z: 9 8.757 1.832 0.264 0.488 1.000 0.875 CB 1.354 9 residues pruned to eliminate duplicates Z: 37 32.573 2.270 0.665 0.525 0.917 0.694 CB 1.528 37 residues pruned to eliminate duplicates Z: 6 7.292 1.996 -0.087 0.741 1.000 0.800 CA 1.442 6 residues pruned to eliminate duplicates Z: 61 35.397 2.199 0.406 0.592 0.933 0.700 CB 1.451 37 residues pruned to eliminate duplicates Z: 7 9.964 2.083 0.499 0.496 1.000 0.833 CA 1.307 7 residues pruned to eliminate duplicates Z: 53 35.207 2.288 0.527 0.562 0.962 0.712 CB 1.369 53 residues pruned to eliminate duplicates Z: 48 37.347 2.326 0.623 0.574 0.957 0.723 CB 1.404 48 residues pruned to eliminate duplicates Z: 54 35.009 2.271 0.542 0.566 0.925 0.717 CB 1.393 55 residues pruned to eliminate duplicates Z: 13 24.730 2.405 0.371 0.759 1.000 0.833 CB 1.719 13 residues pruned to eliminate duplicates Z: 75 44.496 2.234 0.540 0.597 0.973 0.716 CB 1.409 73 residues pruned to eliminate duplicates Z: 12 24.036 2.232 0.365 0.837 1.000 0.727 C 1.779 12 residues pruned to eliminate duplicates Z: 64 39.866 2.203 0.513 0.558 0.968 0.635 CB 1.471 63 residues pruned to eliminate duplicates Z: 12 24.476 2.218 0.443 0.832 1.000 0.727 C 1.731 12 residues pruned to eliminate duplicates Z: 74 39.592 2.228 0.435 0.598 0.932 0.671 CB 1.417 74 residues pruned to eliminate duplicates Z: 46 27.646 2.174 0.493 0.510 0.911 0.644 CB 1.381 46 residues pruned to eliminate duplicates Z: 39 35.071 2.312 0.592 0.624 0.947 0.763 CB 1.452 39 residues pruned to eliminate duplicates Z: 30 29.355 2.280 0.596 0.501 0.966 0.759 CB 1.550 30 residues pruned to eliminate duplicates Z: 35 37.330 2.364 0.601 0.671 0.971 0.794 CB 1.489 35 residues pruned to eliminate duplicates Z: 50 40.828 2.335 0.648 0.589 0.980 0.755 CB 1.421 52 residues pruned to eliminate duplicates Z: 13 19.726 2.268 0.450 0.753 0.917 0.667 CB 1.506 13 residues pruned to eliminate duplicates Z: 51 31.671 2.175 0.677 0.494 0.900 0.740 CB 1.374 51 residues pruned to eliminate duplicates Z: 62 38.876 2.205 0.559 0.537 0.967 0.656 CB 1.444 62 residues pruned to eliminate duplicates Z: 49 35.335 2.316 0.528 0.576 0.958 0.729 CB 1.398 49 residues pruned to eliminate duplicates Z: 48 37.334 2.315 0.585 0.597 0.979 0.702 CB 1.382 48 residues pruned to eliminate duplicates Z: 15 14.067 2.207 0.762 0.418 0.857 0.500 CB 1.228 15 residues pruned to eliminate duplicates Z: 38 33.205 2.305 0.603 0.542 0.946 0.730 CB 1.498 38 residues pruned to eliminate duplicates Z: 18 13.227 2.032 0.545 0.408 0.941 0.647 CB 1.195 18 residues pruned to eliminate duplicates Z: 16 14.780 2.297 0.711 0.435 0.867 0.533 CB 1.199 16 residues pruned to eliminate duplicates Z: 50 39.288 2.340 0.596 0.603 0.959 0.755 CB 1.421 50 residues pruned to eliminate duplicates Z: 51 39.976 2.297 0.708 0.578 0.940 0.720 CB 1.422 51 residues pruned to eliminate duplicates Z: 73 45.412 2.270 0.553 0.609 0.958 0.764 CB 1.429 73 residues pruned to eliminate duplicates Z: 52 34.756 2.268 0.569 0.568 0.941 0.686 CB 1.361 52 residues pruned to eliminate duplicates Z: 79 46.079 2.218 0.600 0.586 0.949 0.718 CB 1.426 80 residues pruned to eliminate duplicates Z: 6 5.043 1.422 1.656 0.298 0.800 0.600 C 0.935 6 residues pruned to eliminate duplicates Z: 23 27.082 2.071 0.536 0.709 1.000 0.727 CB 1.501 23 residues pruned to eliminate duplicates Z: 22 30.015 2.153 0.462 0.734 1.000 0.714 CB 1.686 22 residues pruned to eliminate duplicates Z: 15 21.205 2.147 0.159 0.867 1.000 0.786 CB 1.666 15 residues pruned to eliminate duplicates Z: 15 16.935 2.091 0.136 0.845 0.929 0.857 CB 1.526 15 residues pruned to eliminate duplicates Z: 47 39.881 2.252 0.550 0.632 0.957 0.717 CB 1.557 47 residues pruned to eliminate duplicates Z: 22 27.300 2.175 0.354 0.721 1.000 0.810 CB 1.657 22 residues pruned to eliminate duplicates Z: 28 22.904 2.015 0.387 0.642 0.963 0.704 CB 1.434 28 residues pruned to eliminate duplicates Z: 60 44.243 2.254 0.552 0.643 0.949 0.695 CB 1.517 60 residues pruned to eliminate duplicates Z: 23 27.010 2.102 0.453 0.698 0.955 0.727 CB 1.648 23 residues pruned to eliminate duplicates Z: 19 19.995 2.095 0.248 0.729 0.944 0.722 CB 1.552 19 residues pruned to eliminate duplicates Z: 16 26.234 1.996 0.567 0.900 1.000 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 16 27.643 2.039 0.563 0.951 1.000 0.867 CB 1.544 15 residues pruned to eliminate duplicates Z: 15 31.021 2.134 0.674 0.935 1.000 0.857 CB 1.617 16 residues pruned to eliminate duplicates Z: 15 29.528 2.129 0.731 0.926 0.929 0.786 CB 1.618 15 residues pruned to eliminate duplicates Z: 24 22.848 1.962 0.771 0.689 0.870 0.522 CB 1.326 24 residues pruned to eliminate duplicates Z: 23 28.282 2.048 0.678 0.697 0.955 0.682 CB 1.536 23 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 12 B: 113 C: 73 CC for partial structure against native data = 44.22 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.367, Connect. = 0.773 for dens.mod. cycle 1 = 0.300, Contrast = 0.413, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.495, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.504, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.523, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.531, Connect. = 0.821 for dens.mod. cycle 7 = 0.300, Contrast = 0.537, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.822 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.823 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1639 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 19.628 2.117 0.124 0.899 1.000 0.769 CB 1.635 B: 17 19.757 1.922 0.273 0.881 1.000 0.875 CB 1.462 15 residues pruned to eliminate duplicates C: 6 11.665 2.075 0.473 0.586 1.000 0.600 C 1.572 D: 21 35.071 2.084 0.694 0.898 1.000 0.800 CB 1.589 7 residues pruned to eliminate duplicates E: 55 46.347 2.259 0.755 0.576 0.907 0.574 CB 1.628 20 residues pruned to eliminate duplicates F: 48 40.824 2.220 0.720 0.515 0.957 0.660 CB 1.606 6 residues pruned to eliminate duplicates G: 17 25.325 2.166 0.435 0.905 0.938 0.875 CB 1.546 17 residues pruned to eliminate duplicates H: 12 25.392 2.263 0.376 0.899 1.000 0.909 C 1.758 I: 19 28.466 2.200 0.284 0.934 1.000 1.000 CB 1.656 19 residues pruned to eliminate duplicates J: 46 48.813 2.241 0.920 0.626 0.933 0.578 CB 1.608 57 residues pruned to eliminate duplicates K: 14 33.415 2.284 0.736 0.898 1.000 0.769 CB 1.671 14 residues pruned to eliminate duplicates L: 14 27.532 2.284 0.456 0.880 1.000 0.846 CB 1.664 14 residues pruned to eliminate duplicates M: 14 14.199 2.014 0.836 0.345 0.923 0.615 CB 1.364 N: 12 23.974 2.266 0.352 0.863 1.000 0.818 C 1.731 12 residues pruned to eliminate duplicates O: 19 42.567 2.326 0.634 0.943 1.000 0.889 CB 1.830 19 residues pruned to eliminate duplicates P: 15 20.825 2.112 0.238 0.935 0.929 0.857 CB 1.598 15 residues pruned to eliminate duplicates Q: 14 17.264 2.104 0.548 0.774 0.923 0.846 CB 1.250 R: 14 28.315 2.268 0.506 0.909 1.000 1.000 CB 1.631 14 residues pruned to eliminate duplicates S: 12 13.366 2.100 0.216 0.898 1.000 0.909 CB 1.130 12 residues pruned to eliminate duplicates T: 21 33.094 2.146 0.515 0.898 1.000 0.950 CB 1.628 21 residues pruned to eliminate duplicates U: 14 25.343 2.155 0.648 0.874 1.000 0.846 CB 1.441 14 residues pruned to eliminate duplicates V: 12 11.077 2.110 -0.155 0.916 0.909 0.818 CB 1.454 12 residues pruned to eliminate duplicates W: 20 42.816 2.241 0.772 0.931 1.000 0.684 CB 1.728 20 residues pruned to eliminate duplicates X: 16 25.087 1.981 0.682 0.865 0.933 0.867 CB 1.526 15 residues pruned to eliminate duplicates Y: 14 17.041 2.111 0.433 0.819 0.923 0.846 CB 1.283 14 residues pruned to eliminate duplicates Z: 36 36.863 2.361 0.483 0.661 1.000 0.800 CB 1.532 26 residues pruned to eliminate duplicates Z: 23 23.440 2.127 0.275 0.689 1.000 0.682 CB 1.550 16 residues pruned to eliminate duplicates Z: 46 28.417 2.192 0.454 0.504 0.911 0.578 CB 1.452 31 residues pruned to eliminate duplicates Z: 12 28.404 2.228 0.606 0.905 1.000 0.909 C 1.703 12 residues pruned to eliminate duplicates Z: 18 26.420 2.141 0.396 0.916 0.941 0.706 CB 1.609 18 residues pruned to eliminate duplicates Z: 74 38.856 2.219 0.352 0.594 0.945 0.685 CB 1.466 75 residues pruned to eliminate duplicates Z: 22 30.163 2.219 0.358 0.767 1.000 0.762 CB 1.724 23 residues pruned to eliminate duplicates Z: 14 29.056 2.291 0.546 0.911 1.000 0.846 CB 1.613 14 residues pruned to eliminate duplicates Z: 14 28.193 2.271 0.519 0.882 1.000 1.000 CB 1.640 14 residues pruned to eliminate duplicates Z: 74 42.343 2.248 0.458 0.598 0.932 0.699 CB 1.478 74 residues pruned to eliminate duplicates Z: 13 31.832 2.305 0.698 0.916 1.000 0.917 CB 1.658 13 residues pruned to eliminate duplicates Z: 13 23.157 2.075 0.415 0.885 1.000 0.750 C 1.644 13 residues pruned to eliminate duplicates Z: 9 11.868 2.061 0.329 0.593 0.875 0.875 C 1.602 3 residues pruned to eliminate duplicates Z: 50 45.130 2.281 0.804 0.560 0.878 0.510 CB 1.684 50 residues pruned to eliminate duplicates Z: 15 21.122 2.066 0.252 0.911 1.000 0.857 CB 1.547 15 residues pruned to eliminate duplicates Z: 6 8.552 1.697 0.471 0.702 1.000 0.400 CA 1.275 Z: 14 28.370 2.272 0.500 0.896 1.000 0.846 CB 1.653 14 residues pruned to eliminate duplicates Z: 13 20.613 2.096 0.270 0.824 1.000 0.833 C 1.689 13 residues pruned to eliminate duplicates Z: 13 23.489 2.102 0.422 0.862 1.000 0.750 C 1.667 13 residues pruned to eliminate duplicates Z: 13 25.986 2.295 0.362 0.900 1.000 0.917 CB 1.714 13 residues pruned to eliminate duplicates Z: 14 31.090 2.279 0.674 0.886 1.000 0.846 CB 1.631 14 residues pruned to eliminate duplicates Z: 24 15.296 2.062 0.479 0.341 0.870 0.522 CB 1.431 12 residues pruned to eliminate duplicates Z: 7 14.488 2.018 0.455 0.858 1.000 0.833 C 1.484 7 residues pruned to eliminate duplicates Z: 13 16.457 2.005 0.339 0.884 1.000 0.917 CB 1.279 13 residues pruned to eliminate duplicates Z: 15 9.558 1.885 0.220 0.495 0.857 0.571 CB 1.302 10 residues pruned to eliminate duplicates Z: 13 19.172 2.078 0.198 0.871 1.000 0.833 C 1.622 13 residues pruned to eliminate duplicates Z: 39 50.828 2.307 0.909 0.643 0.974 0.632 CB 1.681 46 residues pruned to eliminate duplicates Z: 43 43.565 2.191 0.837 0.584 0.952 0.571 CB 1.618 43 residues pruned to eliminate duplicates Z: 16 31.539 2.045 0.775 0.930 1.000 0.800 CB 1.569 15 residues pruned to eliminate duplicates Z: 15 8.086 1.741 0.400 0.380 0.857 0.500 CB 1.175 15 residues pruned to eliminate duplicates Z: 23 16.734 2.037 0.580 0.317 0.864 0.591 CB 1.570 14 residues pruned to eliminate duplicates Z: 14 25.642 2.187 0.474 0.874 1.000 0.846 CB 1.605 14 residues pruned to eliminate duplicates Z: 14 30.991 2.270 0.655 0.901 1.000 0.923 CB 1.633 14 residues pruned to eliminate duplicates Z: 20 33.218 2.236 0.391 0.949 1.000 1.000 CB 1.691 20 residues pruned to eliminate duplicates Z: 13 16.944 2.196 0.315 0.861 1.000 1.000 CB 1.245 13 residues pruned to eliminate duplicates Z: 16 24.089 2.015 0.666 0.916 0.867 0.733 CB 1.510 16 residues pruned to eliminate duplicates Z: 15 25.367 2.126 0.472 0.944 0.929 0.857 CB 1.616 15 residues pruned to eliminate duplicates Z: 14 29.149 2.297 0.504 0.920 1.000 0.846 CB 1.648 14 residues pruned to eliminate duplicates Z: 13 30.776 2.310 0.615 0.919 1.000 0.917 CB 1.678 13 residues pruned to eliminate duplicates Z: 89 55.634 2.277 0.586 0.579 0.920 0.693 CB 1.654 89 residues pruned to eliminate duplicates Z: 6 6.753 1.912 -0.172 0.807 1.000 1.000 CB 1.460 6 residues pruned to eliminate duplicates Z: 62 39.352 2.231 0.525 0.545 0.902 0.672 CB 1.572 62 residues pruned to eliminate duplicates Z: 14 13.350 2.033 0.535 0.491 0.923 0.615 CB 1.298 14 residues pruned to eliminate duplicates Z: 13 11.280 1.949 0.501 0.318 0.917 0.583 CB 1.484 15 residues pruned to eliminate duplicates Z: 12 17.166 2.250 -0.016 0.860 1.000 0.909 CB 1.720 12 residues pruned to eliminate duplicates Z: 51 33.628 2.280 0.505 0.564 0.960 0.760 CB 1.357 51 residues pruned to eliminate duplicates Z: 11 9.182 1.835 0.497 0.311 1.000 0.700 CA 1.303 11 residues pruned to eliminate duplicates Z: 77 59.039 2.229 0.821 0.596 0.934 0.632 CB 1.630 77 residues pruned to eliminate duplicates Z: 7 13.676 1.950 0.382 0.859 1.000 0.667 C 1.524 7 residues pruned to eliminate duplicates Z: 15 21.454 2.129 0.133 0.953 1.000 0.929 CB 1.635 15 residues pruned to eliminate duplicates Z: 20 29.158 2.178 0.391 0.879 0.947 0.842 CB 1.690 20 residues pruned to eliminate duplicates Z: 19 29.444 2.134 0.470 0.928 1.000 0.944 CB 1.550 19 residues pruned to eliminate duplicates Z: 22 23.696 2.137 0.349 0.663 0.952 0.810 CB 1.620 22 residues pruned to eliminate duplicates Z: 13 19.723 2.106 0.180 0.850 1.000 0.917 CA 1.697 13 residues pruned to eliminate duplicates Z: 85 59.229 2.298 0.563 0.596 0.952 0.655 CB 1.724 85 residues pruned to eliminate duplicates Z: 13 23.228 2.092 0.347 0.859 1.000 0.833 CA 1.751 13 residues pruned to eliminate duplicates Z: 101 60.303 2.306 0.593 0.551 0.920 0.690 CB 1.698 101 residues pruned to eliminate duplicates Z: 13 16.060 2.160 0.454 0.848 1.000 0.917 CB 1.094 13 residues pruned to eliminate duplicates Z: 15 35.516 2.093 0.933 0.940 1.000 0.571 CB 1.629 16 residues pruned to eliminate duplicates Z: 34 46.064 2.275 0.934 0.697 0.939 0.576 CB 1.621 34 residues pruned to eliminate duplicates Z: 21 37.756 2.131 0.725 0.891 1.000 0.950 CB 1.651 21 residues pruned to eliminate duplicates Z: 52 36.826 2.237 0.509 0.474 0.922 0.627 CB 1.702 52 residues pruned to eliminate duplicates Z: 21 37.595 2.149 0.756 0.898 0.950 0.950 CB 1.677 21 residues pruned to eliminate duplicates Z: 90 52.920 2.227 0.477 0.575 0.966 0.685 CB 1.641 90 residues pruned to eliminate duplicates Z: 21 27.525 2.123 0.368 0.872 1.000 0.850 CB 1.544 21 residues pruned to eliminate duplicates Z: 23 33.679 2.136 0.612 0.726 1.000 0.727 CB 1.701 23 residues pruned to eliminate duplicates Z: 14 22.952 2.190 0.555 0.864 0.923 0.769 CB 1.484 14 residues pruned to eliminate duplicates Z: 50 43.635 2.350 0.660 0.601 0.980 0.816 CB 1.481 51 residues pruned to eliminate duplicates Z: 20 35.606 2.213 0.549 0.872 1.000 0.842 CB 1.736 20 residues pruned to eliminate duplicates Z: 12 18.445 2.224 0.010 0.896 1.000 0.909 CA 1.773 12 residues pruned to eliminate duplicates Z: 17 45.920 2.269 1.051 0.937 1.000 0.688 CA 1.718 17 residues pruned to eliminate duplicates Z: 6 6.245 1.882 1.014 0.517 0.800 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 12 19.326 2.216 0.243 0.854 1.000 0.818 C 1.562 12 residues pruned to eliminate duplicates Z: 15 25.767 2.124 0.353 0.934 1.000 0.857 CB 1.671 15 residues pruned to eliminate duplicates Z: 42 45.672 2.282 0.755 0.586 0.951 0.780 CB 1.724 42 residues pruned to eliminate duplicates Z: 15 12.714 1.887 0.318 0.538 0.857 0.786 CA 1.536 15 residues pruned to eliminate duplicates Z: 12 5.761 1.773 0.103 0.465 0.727 0.636 CB 1.266 12 residues pruned to eliminate duplicates Z: 21 43.168 2.116 0.914 0.896 1.000 0.750 CB 1.708 21 residues pruned to eliminate duplicates Z: 19 44.329 2.202 0.920 0.943 1.000 0.833 CB 1.713 19 residues pruned to eliminate duplicates Z: 14 17.004 2.061 0.422 0.813 0.923 0.846 CB 1.328 14 residues pruned to eliminate duplicates Z: 19 51.391 2.283 0.981 0.956 1.000 0.667 CB 1.840 19 residues pruned to eliminate duplicates Z: 16 19.133 1.965 0.182 0.893 1.000 0.800 CB 1.526 16 residues pruned to eliminate duplicates Z: 13 20.420 2.189 0.596 0.828 1.000 0.917 CB 1.271 13 residues pruned to eliminate duplicates Z: 12 7.337 1.773 0.200 0.428 0.909 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 14 18.066 2.214 0.095 0.886 0.923 0.769 CB 1.615 14 residues pruned to eliminate duplicates Z: 6 12.729 2.187 0.125 0.858 1.000 1.000 CB 1.703 6 residues pruned to eliminate duplicates Z: 34 27.144 2.298 0.446 0.534 0.939 0.667 CB 1.464 34 residues pruned to eliminate duplicates Z: 14 25.271 2.274 0.414 0.928 0.923 0.846 CB 1.654 14 residues pruned to eliminate duplicates Z: 13 13.520 2.115 0.607 0.449 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 20 44.816 2.194 0.913 0.896 1.000 0.684 CB 1.755 20 residues pruned to eliminate duplicates Z: 21 28.549 2.108 0.466 0.885 0.950 0.800 CB 1.570 21 residues pruned to eliminate duplicates Z: 21 40.707 2.120 0.788 0.936 1.000 0.750 CB 1.673 21 residues pruned to eliminate duplicates Z: 6 12.062 2.215 0.395 0.853 0.800 0.800 CB 1.613 6 residues pruned to eliminate duplicates Z: 16 21.287 2.007 0.223 0.934 1.000 0.933 CB 1.561 16 residues pruned to eliminate duplicates Z: 39 23.948 2.135 0.501 0.389 0.868 0.526 CB 1.569 39 residues pruned to eliminate duplicates Z: 23 20.011 2.015 0.223 0.699 0.955 0.727 CB 1.514 23 residues pruned to eliminate duplicates Z: 19 11.917 2.141 0.432 0.211 0.889 0.389 CB 1.450 19 residues pruned to eliminate duplicates Z: 116 58.814 2.228 0.520 0.530 0.948 0.643 CB 1.658 116 residues pruned to eliminate duplicates Z: 11 18.811 2.168 0.998 0.426 1.000 0.800 CB 1.484 11 residues pruned to eliminate duplicates Z: 13 22.755 2.074 0.536 0.864 1.000 0.833 C 1.512 13 residues pruned to eliminate duplicates Z: 12 7.612 1.764 0.110 0.518 0.909 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 39 31.078 2.300 0.471 0.524 0.947 0.816 CB 1.536 39 residues pruned to eliminate duplicates Z: 14 11.989 1.991 0.482 0.407 0.923 0.846 CB 1.346 14 residues pruned to eliminate duplicates Z: 12 6.658 1.673 0.099 0.450 0.818 0.727 CA 1.405 12 residues pruned to eliminate duplicates Z: 16 29.958 2.010 0.760 0.892 1.000 0.800 CB 1.570 16 residues pruned to eliminate duplicates Z: 28 23.900 2.032 0.416 0.642 0.926 0.667 CB 1.513 28 residues pruned to eliminate duplicates Z: 38 35.828 2.350 0.543 0.646 0.973 0.757 CB 1.458 38 residues pruned to eliminate duplicates Z: 15 21.949 2.144 0.243 0.938 0.929 0.929 CB 1.648 15 residues pruned to eliminate duplicates Z: 26 42.286 2.239 0.968 0.757 0.960 0.640 CB 1.590 26 residues pruned to eliminate duplicates Z: 20 9.227 1.953 0.146 0.341 0.737 0.474 CB 1.526 20 residues pruned to eliminate duplicates Z: 79 49.766 2.247 0.530 0.578 0.923 0.679 CB 1.648 79 residues pruned to eliminate duplicates Z: 37 43.442 2.206 0.861 0.670 0.944 0.667 CB 1.596 37 residues pruned to eliminate duplicates Z: 103 55.300 2.254 0.580 0.524 0.931 0.676 CB 1.612 103 residues pruned to eliminate duplicates Z: 27 25.724 2.291 0.512 0.573 1.000 0.731 CB 1.357 27 residues pruned to eliminate duplicates Z: 15 12.649 1.913 0.349 0.485 0.857 0.571 CA 1.552 15 residues pruned to eliminate duplicates Z: 21 15.220 2.004 0.445 0.373 0.900 0.550 CB 1.496 21 residues pruned to eliminate duplicates Z: 19 51.737 2.269 1.021 0.940 1.000 0.722 CB 1.847 19 residues pruned to eliminate duplicates Z: 102 65.151 2.248 0.784 0.541 0.931 0.614 CB 1.669 102 residues pruned to eliminate duplicates Z: 12 22.631 2.174 0.392 0.874 1.000 0.727 CB 1.641 12 residues pruned to eliminate duplicates Z: 20 36.488 2.154 0.709 0.931 0.947 0.737 CB 1.678 20 residues pruned to eliminate duplicates Z: 6 3.214 1.542 0.620 0.574 0.600 0.200 CB 0.893 6 residues pruned to eliminate duplicates Z: 7 6.146 1.549 0.040 0.767 1.000 0.333 CA 1.229 7 residues pruned to eliminate duplicates Z: 7 3.917 1.501 -0.062 0.507 1.000 0.667 O 1.129 7 residues pruned to eliminate duplicates Z: 11 17.178 2.227 0.100 0.926 1.000 0.900 CB 1.556 11 residues pruned to eliminate duplicates Z: 15 22.377 2.021 0.496 0.859 0.929 0.714 C 1.568 15 residues pruned to eliminate duplicates Z: 27 21.632 2.156 0.475 0.620 0.923 0.769 CB 1.291 27 residues pruned to eliminate duplicates Z: 13 16.581 2.153 0.747 0.529 1.000 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 50 35.913 2.285 0.560 0.588 0.939 0.735 CB 1.409 50 residues pruned to eliminate duplicates Z: 49 52.439 2.280 0.843 0.612 0.979 0.708 CB 1.653 49 residues pruned to eliminate duplicates Z: 12 5.550 1.733 0.231 0.419 0.818 0.545 CB 1.043 11 residues pruned to eliminate duplicates Z: 12 16.391 2.146 0.520 0.510 1.000 0.636 CB 1.499 12 residues pruned to eliminate duplicates Z: 14 11.010 1.906 0.418 0.433 1.000 0.692 CB 1.211 14 residues pruned to eliminate duplicates Z: 83 63.268 2.288 0.666 0.608 0.951 0.744 CB 1.739 83 residues pruned to eliminate duplicates Z: 10 9.545 1.835 0.557 0.580 0.778 0.778 CB 1.325 10 residues pruned to eliminate duplicates Z: 13 16.471 2.195 0.315 0.852 0.917 0.917 CB 1.329 13 residues pruned to eliminate duplicates Z: 11 10.386 1.884 0.178 0.607 0.900 0.800 CB 1.486 12 residues pruned to eliminate duplicates Z: 6 3.043 1.461 0.770 0.274 0.600 0.400 CB 1.133 6 residues pruned to eliminate duplicates Z: 13 19.498 2.229 0.549 0.828 1.000 1.000 CB 1.227 13 residues pruned to eliminate duplicates Z: 50 36.440 2.282 0.561 0.582 0.959 0.714 CB 1.408 50 residues pruned to eliminate duplicates Z: 6 3.909 1.857 0.074 0.576 0.800 0.800 CB 1.018 6 residues pruned to eliminate duplicates Z: 22 19.289 2.229 0.365 0.355 0.952 0.571 CB 1.698 22 residues pruned to eliminate duplicates Z: 101 54.875 2.197 0.685 0.521 0.900 0.590 CB 1.613 101 residues pruned to eliminate duplicates Z: 27 38.176 2.189 0.814 0.734 0.962 0.846 CB 1.589 27 residues pruned to eliminate duplicates Z: 59 43.620 2.219 0.634 0.520 0.931 0.724 CB 1.662 59 residues pruned to eliminate duplicates Z: 13 15.872 2.156 0.273 0.855 1.000 0.917 CB 1.232 13 residues pruned to eliminate duplicates Z: 36 29.211 2.235 0.512 0.591 0.943 0.771 CB 1.421 36 residues pruned to eliminate duplicates Z: 15 22.744 2.111 0.218 0.901 1.000 0.857 CA 1.688 15 residues pruned to eliminate duplicates Z: 34 26.303 2.119 0.491 0.478 0.939 0.636 CB 1.577 34 residues pruned to eliminate duplicates Z: 6 9.285 1.968 0.285 0.702 1.000 0.800 CB 1.365 6 residues pruned to eliminate duplicates Z: 8 12.239 2.154 0.375 0.683 1.000 0.857 CB 1.320 8 residues pruned to eliminate duplicates Z: 51 38.197 2.277 0.672 0.576 0.940 0.720 CB 1.402 51 residues pruned to eliminate duplicates Z: 14 9.172 1.951 0.475 0.332 0.769 0.462 CB 1.381 14 residues pruned to eliminate duplicates Z: 6 7.568 1.859 0.606 0.775 0.800 0.800 CA 1.111 6 residues pruned to eliminate duplicates Z: 9 8.497 2.052 0.422 0.330 0.875 0.625 CA 1.418 10 residues pruned to eliminate duplicates Z: 22 25.200 2.111 0.808 0.648 0.905 0.714 CB 1.387 22 residues pruned to eliminate duplicates Z: 14 11.260 1.959 0.454 0.400 0.923 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 14 31.899 2.240 0.655 0.910 1.000 0.692 CB 1.692 14 residues pruned to eliminate duplicates Z: 38 46.920 2.307 0.772 0.629 0.973 0.703 CB 1.718 38 residues pruned to eliminate duplicates Z: 13 16.750 2.283 0.535 0.540 1.000 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 6 5.873 1.706 -0.028 0.747 1.000 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 13 20.304 2.166 0.767 0.838 1.000 0.917 CB 1.144 13 residues pruned to eliminate duplicates Z: 13 14.011 2.065 0.736 0.435 0.917 0.750 CB 1.317 15 residues pruned to eliminate duplicates Z: 8 3.316 1.378 0.648 0.352 0.714 0.429 CB 0.907 Z: 41 28.884 2.200 0.394 0.470 0.925 0.700 CB 1.660 41 residues pruned to eliminate duplicates Z: 37 37.452 2.191 0.751 0.618 0.861 0.639 CB 1.690 37 residues pruned to eliminate duplicates Z: 16 17.852 2.151 0.291 0.680 0.867 0.733 CB 1.624 16 residues pruned to eliminate duplicates Z: 61 35.869 2.155 0.392 0.618 0.950 0.683 CB 1.453 61 residues pruned to eliminate duplicates Z: 12 19.825 2.069 0.231 0.859 1.000 0.727 CA 1.728 12 residues pruned to eliminate duplicates Z: 6 2.968 1.685 0.458 0.404 0.600 0.400 CB 0.996 6 residues pruned to eliminate duplicates Z: 15 18.721 2.172 0.851 0.480 1.000 0.714 CB 1.270 15 residues pruned to eliminate duplicates Z: 12 18.064 2.086 0.353 0.837 1.000 0.636 C 1.443 12 residues pruned to eliminate duplicates Z: 14 29.174 2.242 0.428 0.907 1.000 0.846 CB 1.797 14 residues pruned to eliminate duplicates Z: 95 57.148 2.253 0.545 0.563 0.957 0.723 CB 1.663 95 residues pruned to eliminate duplicates Z: 32 28.427 2.288 0.526 0.413 0.903 0.677 CB 1.775 32 residues pruned to eliminate duplicates Z: 6 3.578 1.422 0.588 0.442 1.000 0.400 C 0.753 Z: 22 18.015 1.991 0.239 0.705 0.905 0.714 CB 1.461 22 residues pruned to eliminate duplicates Z: 83 59.224 2.282 0.563 0.608 0.976 0.720 CB 1.697 83 residues pruned to eliminate duplicates Z: 108 62.756 2.256 0.666 0.555 0.916 0.682 CB 1.670 108 residues pruned to eliminate duplicates Z: 76 41.524 2.184 0.470 0.608 0.973 0.693 CB 1.385 76 residues pruned to eliminate duplicates Z: 9 5.104 1.299 0.578 0.738 0.875 0.750 CB 0.812 9 residues pruned to eliminate duplicates Z: 18 15.420 2.121 0.481 0.329 0.941 0.588 CB 1.525 18 residues pruned to eliminate duplicates Z: 12 32.852 2.145 0.989 0.919 1.000 0.818 CB 1.637 12 residues pruned to eliminate duplicates Z: 14 11.565 1.975 0.190 0.522 0.923 0.769 CA 1.446 14 residues pruned to eliminate duplicates Z: 35 45.731 2.265 0.941 0.706 0.912 0.706 CB 1.622 35 residues pruned to eliminate duplicates Z: 21 30.640 2.102 0.510 0.857 1.000 0.650 CB 1.591 21 residues pruned to eliminate duplicates Z: 11 34.334 2.332 0.828 0.926 1.000 0.700 CB 1.787 11 residues pruned to eliminate duplicates Z: 25 18.317 2.193 0.434 0.348 0.833 0.625 CB 1.683 25 residues pruned to eliminate duplicates Z: 58 38.627 2.222 0.663 0.574 0.930 0.702 CB 1.386 58 residues pruned to eliminate duplicates Z: 12 20.007 2.069 0.813 0.929 1.000 0.909 CB 1.126 12 residues pruned to eliminate duplicates Z: 9 2.292 1.700 0.147 0.222 0.750 0.625 CB 0.768 9 residues pruned to eliminate duplicates Z: 12 20.287 2.113 0.896 0.902 1.000 1.000 CB 1.089 12 residues pruned to eliminate duplicates Z: 7 10.850 1.861 0.606 0.847 0.833 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 6 3.012 1.194 0.416 0.365 1.000 0.400 CA 0.920 Z: 6 6.519 1.977 0.143 0.774 0.800 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 55 34.031 2.244 0.587 0.484 0.944 0.611 CB 1.400 55 residues pruned to eliminate duplicates Z: 13 20.993 2.142 0.186 0.923 1.000 1.000 CB 1.676 13 residues pruned to eliminate duplicates Z: 15 10.860 1.842 0.403 0.456 0.857 0.714 CA 1.371 15 residues pruned to eliminate duplicates Z: 14 4.727 1.782 0.335 0.206 0.846 0.538 CB 0.923 14 residues pruned to eliminate duplicates Z: 8 9.792 1.865 0.392 0.469 1.000 1.000 C 1.471 8 residues pruned to eliminate duplicates Z: 9 17.356 2.118 0.739 0.712 1.000 0.875 CB 1.374 9 residues pruned to eliminate duplicates Z: 12 14.057 2.146 0.432 0.367 1.000 0.455 CA 1.591 12 residues pruned to eliminate duplicates Z: 13 16.360 2.176 0.563 0.372 0.917 0.500 C 1.737 13 residues pruned to eliminate duplicates Z: 16 14.644 2.148 0.560 0.525 0.800 0.600 CB 1.377 16 residues pruned to eliminate duplicates Z: 8 5.875 1.679 0.461 0.663 1.000 0.714 CB 0.778 8 residues pruned to eliminate duplicates Z: 16 19.186 2.025 0.351 0.707 0.933 0.800 CB 1.608 16 residues pruned to eliminate duplicates 7 1.736 1.126 0.556 0.248 0.833 0.500 C 0.648 ? Z: 77 56.445 2.310 0.603 0.617 0.934 0.684 CB 1.676 77 residues pruned to eliminate duplicates Z: 9 4.397 1.481 0.290 0.296 0.875 0.250 C 1.168 9 residues pruned to eliminate duplicates Z: 19 34.480 2.323 0.402 0.938 1.000 0.944 CB 1.735 19 residues pruned to eliminate duplicates Z: 18 15.131 2.043 0.644 0.498 0.882 0.647 CB 1.241 18 residues pruned to eliminate duplicates Z: 9 7.608 2.185 0.049 0.408 1.000 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 49 29.319 2.185 0.576 0.360 0.917 0.562 CB 1.558 49 residues pruned to eliminate duplicates Z: 74 61.563 2.310 0.664 0.649 0.945 0.726 CB 1.726 74 residues pruned to eliminate duplicates Z: 14 18.434 1.985 0.775 0.780 1.000 0.462 CB 1.133 14 residues pruned to eliminate duplicates Z: 97 64.566 2.202 0.770 0.592 0.938 0.677 CB 1.651 97 residues pruned to eliminate duplicates Z: 49 41.187 2.288 0.692 0.608 0.958 0.729 CB 1.446 49 residues pruned to eliminate duplicates Z: 7 4.432 1.985 0.179 0.288 1.000 0.667 CB 0.982 12 residues pruned to eliminate duplicates Z: 34 40.200 2.335 0.694 0.637 1.000 0.758 CB 1.555 37 residues pruned to eliminate duplicates Z: 37 29.498 2.295 0.488 0.517 0.944 0.667 CB 1.499 37 residues pruned to eliminate duplicates Z: 6 3.187 1.257 0.498 0.391 0.800 0.600 C 1.062 Using tripeptides from previous cycle as seeds Z: 6 5.931 1.812 0.324 0.308 1.000 0.800 CB 1.368 6 residues pruned to eliminate duplicates Z: 13 15.616 2.114 0.781 0.415 1.000 0.750 CB 1.308 13 residues pruned to eliminate duplicates Z: 29 19.028 2.048 0.621 0.381 0.929 0.643 CB 1.323 41 residues pruned to eliminate duplicates Z: 14 14.133 2.082 0.694 0.371 1.000 0.538 CB 1.276 Z: 7 10.127 1.927 0.965 0.403 0.833 0.500 CB 1.451 7 residues pruned to eliminate duplicates Z: 15 12.724 2.000 0.646 0.421 0.929 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 6 5.399 1.645 0.457 0.383 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 14 13.501 2.028 0.232 0.457 1.000 0.615 CA 1.566 14 residues pruned to eliminate duplicates Z: 64 41.140 2.196 0.573 0.504 0.905 0.587 CB 1.651 64 residues pruned to eliminate duplicates Z: 99 60.479 2.283 0.577 0.561 0.939 0.643 CB 1.703 99 residues pruned to eliminate duplicates Z: 72 38.238 2.165 0.574 0.499 0.887 0.577 CB 1.503 72 residues pruned to eliminate duplicates Z: 14 11.606 1.994 0.208 0.465 0.923 0.538 CA 1.500 14 residues pruned to eliminate duplicates Z: 52 36.387 2.239 0.477 0.462 0.941 0.529 CB 1.702 52 residues pruned to eliminate duplicates Z: 57 38.934 2.243 0.466 0.507 0.911 0.696 CB 1.725 57 residues pruned to eliminate duplicates Z: 58 41.419 2.216 0.654 0.466 0.912 0.596 CB 1.699 58 residues pruned to eliminate duplicates Z: 89 51.440 2.270 0.589 0.509 0.920 0.705 CB 1.637 89 residues pruned to eliminate duplicates Z: 36 20.839 2.133 0.418 0.332 0.886 0.571 CB 1.581 36 residues pruned to eliminate duplicates Z: 92 53.922 2.275 0.602 0.535 0.923 0.604 CB 1.622 92 residues pruned to eliminate duplicates Z: 14 10.647 2.204 0.674 0.164 0.692 0.462 CB 1.742 14 residues pruned to eliminate duplicates Z: 100 54.001 2.257 0.532 0.537 0.929 0.646 CB 1.629 100 residues pruned to eliminate duplicates Z: 41 21.592 2.075 0.427 0.361 0.850 0.650 CB 1.576 41 residues pruned to eliminate duplicates Z: 38 24.668 2.160 0.488 0.379 0.919 0.595 CB 1.563 38 residues pruned to eliminate duplicates Z: 108 50.636 2.199 0.550 0.513 0.869 0.589 CB 1.630 108 residues pruned to eliminate duplicates Z: 38 22.572 2.182 0.339 0.369 0.892 0.595 CB 1.639 38 residues pruned to eliminate duplicates Z: 59 42.293 2.215 0.633 0.476 0.931 0.672 CB 1.689 59 residues pruned to eliminate duplicates Z: 34 23.662 2.203 0.480 0.327 0.909 0.667 CB 1.681 34 residues pruned to eliminate duplicates Z: 26 18.286 2.177 0.513 0.287 0.920 0.560 CB 1.533 26 residues pruned to eliminate duplicates Z: 58 42.950 2.223 0.595 0.501 0.930 0.684 CB 1.724 58 residues pruned to eliminate duplicates Z: 38 25.600 2.177 0.468 0.342 0.946 0.514 CB 1.653 38 residues pruned to eliminate duplicates Z: 27 20.773 2.249 0.430 0.339 0.885 0.500 CB 1.708 27 residues pruned to eliminate duplicates Z: 43 33.493 2.239 0.556 0.451 0.929 0.548 CB 1.681 43 residues pruned to eliminate duplicates Z: 94 61.015 2.276 0.592 0.581 0.957 0.656 CB 1.687 94 residues pruned to eliminate duplicates Z: 116 54.456 2.197 0.505 0.533 0.939 0.661 CB 1.584 130 residues pruned to eliminate duplicates Z: 48 42.306 2.228 0.687 0.532 0.915 0.723 CB 1.739 48 residues pruned to eliminate duplicates Z: 89 54.494 2.267 0.524 0.578 0.932 0.693 CB 1.674 89 residues pruned to eliminate duplicates Z: 104 55.397 2.263 0.590 0.551 0.874 0.670 CB 1.652 104 residues pruned to eliminate duplicates Z: 54 37.508 2.206 0.552 0.456 0.943 0.623 CB 1.669 54 residues pruned to eliminate duplicates Z: 78 54.039 2.249 0.564 0.606 0.948 0.688 CB 1.669 78 residues pruned to eliminate duplicates Z: 89 54.529 2.254 0.584 0.578 0.920 0.670 CB 1.640 89 residues pruned to eliminate duplicates Z: 95 59.644 2.304 0.631 0.568 0.915 0.713 CB 1.675 95 residues pruned to eliminate duplicates Z: 56 41.787 2.211 0.642 0.524 0.927 0.655 CB 1.633 56 residues pruned to eliminate duplicates Z: 74 55.905 2.297 0.595 0.618 0.945 0.726 CB 1.690 74 residues pruned to eliminate duplicates Z: 104 58.019 2.272 0.584 0.533 0.913 0.631 CB 1.684 104 residues pruned to eliminate duplicates Z: 71 53.820 2.286 0.608 0.630 0.914 0.686 CB 1.692 71 residues pruned to eliminate duplicates Z: 92 61.000 2.294 0.643 0.570 0.934 0.681 CB 1.698 92 residues pruned to eliminate duplicates Z: 97 57.510 2.279 0.647 0.550 0.906 0.677 CB 1.643 97 residues pruned to eliminate duplicates Z: 92 60.590 2.311 0.616 0.589 0.934 0.681 CB 1.673 92 residues pruned to eliminate duplicates Z: 73 56.571 2.295 0.723 0.566 0.972 0.736 CB 1.626 73 residues pruned to eliminate duplicates Z: 42 33.570 2.254 0.552 0.454 0.902 0.610 CB 1.741 42 residues pruned to eliminate duplicates Z: 48 43.178 2.227 0.789 0.506 0.936 0.617 CB 1.679 48 residues pruned to eliminate duplicates Z: 92 60.016 2.284 0.642 0.553 0.945 0.681 CB 1.686 92 residues pruned to eliminate duplicates Z: 56 45.001 2.304 0.622 0.592 0.927 0.618 CB 1.603 56 residues pruned to eliminate duplicates Z: 104 62.457 2.290 0.681 0.530 0.922 0.660 CB 1.682 104 residues pruned to eliminate duplicates Z: 93 58.323 2.282 0.541 0.585 0.957 0.674 CB 1.665 93 residues pruned to eliminate duplicates Z: 48 43.174 2.298 0.618 0.592 0.915 0.617 CB 1.695 48 residues pruned to eliminate duplicates Z: 12 22.248 2.270 0.809 0.553 0.909 0.727 CB 1.706 12 residues pruned to eliminate duplicates Z: 91 55.683 2.235 0.596 0.583 0.933 0.644 CB 1.628 91 residues pruned to eliminate duplicates Z: 50 44.579 2.286 0.641 0.595 0.939 0.673 CB 1.652 50 residues pruned to eliminate duplicates Z: 91 63.409 2.303 0.752 0.571 0.922 0.622 CB 1.676 91 residues pruned to eliminate duplicates Z: 19 24.497 2.273 0.875 0.476 0.889 0.556 CB 1.561 19 residues pruned to eliminate duplicates Z: 90 55.143 2.224 0.638 0.543 0.944 0.640 CB 1.630 90 residues pruned to eliminate duplicates Z: 48 45.042 2.315 0.618 0.593 0.957 0.638 CB 1.675 48 residues pruned to eliminate duplicates Z: 106 59.394 2.257 0.605 0.534 0.933 0.638 CB 1.658 106 residues pruned to eliminate duplicates Z: 101 62.344 2.291 0.590 0.543 0.960 0.680 CB 1.709 101 residues pruned to eliminate duplicates Z: 51 36.990 2.146 0.564 0.529 0.940 0.600 CB 1.611 51 residues pruned to eliminate duplicates Z: 90 60.373 2.305 0.642 0.548 0.955 0.674 CB 1.689 90 residues pruned to eliminate duplicates Z: 47 37.628 2.168 0.582 0.558 0.957 0.565 CB 1.598 47 residues pruned to eliminate duplicates Z: 37 42.249 2.320 0.648 0.649 0.944 0.722 CB 1.698 37 residues pruned to eliminate duplicates Z: 27 29.416 2.255 0.542 0.690 0.885 0.692 CB 1.577 27 residues pruned to eliminate duplicates Z: 40 44.716 2.309 0.713 0.603 0.974 0.692 CB 1.684 40 residues pruned to eliminate duplicates Z: 32 36.049 2.155 0.754 0.672 0.935 0.581 CB 1.561 32 residues pruned to eliminate duplicates Z: 39 41.320 2.278 0.634 0.599 0.974 0.605 CB 1.682 39 residues pruned to eliminate duplicates Z: 40 44.071 2.308 0.684 0.607 0.974 0.641 CB 1.682 40 residues pruned to eliminate duplicates Z: 46 41.077 2.246 0.644 0.575 0.956 0.556 CB 1.614 46 residues pruned to eliminate duplicates Z: 62 48.052 2.249 0.693 0.549 0.918 0.639 CB 1.678 62 residues pruned to eliminate duplicates Z: 38 38.767 2.209 0.729 0.681 0.919 0.568 CB 1.538 38 residues pruned to eliminate duplicates Z: 38 41.118 2.169 0.829 0.688 0.919 0.486 CB 1.561 38 residues pruned to eliminate duplicates Z: 39 50.092 2.330 0.825 0.630 0.974 0.658 CB 1.738 39 residues pruned to eliminate duplicates Z: 57 46.804 2.245 0.770 0.579 0.911 0.589 CB 1.601 57 residues pruned to eliminate duplicates Z: 49 56.521 2.308 0.979 0.594 0.958 0.521 CB 1.703 61 residues pruned to eliminate duplicates Z: 20 50.588 2.231 1.114 0.931 1.000 0.895 CB 1.719 20 residues pruned to eliminate duplicates Z: 93 65.248 2.250 0.879 0.559 0.913 0.630 CB 1.664 93 residues pruned to eliminate duplicates Z: 40 43.912 2.213 0.861 0.607 0.897 0.590 CB 1.719 40 residues pruned to eliminate duplicates Z: 36 46.138 2.250 0.799 0.696 1.000 0.714 CB 1.611 36 residues pruned to eliminate duplicates Z: 47 41.171 2.203 0.628 0.564 0.957 0.587 CB 1.663 41 residues pruned to eliminate duplicates Z: 7 6.279 1.670 0.680 0.364 0.833 0.500 CB 1.269 7 residues pruned to eliminate duplicates Z: 39 47.375 2.303 0.840 0.634 0.947 0.579 CB 1.689 45 residues pruned to eliminate duplicates Z: 7 6.005 1.657 0.658 0.421 0.833 0.833 N 1.163 7 residues pruned to eliminate duplicates Z: 50 42.915 2.251 0.719 0.540 0.918 0.633 CB 1.659 37 residues pruned to eliminate duplicates Z: 6 5.758 1.689 0.905 0.352 0.800 0.600 C 1.175 6 residues pruned to eliminate duplicates Z: 40 42.366 2.314 0.852 0.595 0.897 0.615 CB 1.612 40 residues pruned to eliminate duplicates Z: 18 19.335 2.244 0.718 0.332 0.941 0.471 CB 1.553 18 residues pruned to eliminate duplicates Z: 37 45.696 2.304 0.799 0.610 0.944 0.583 CB 1.752 37 residues pruned to eliminate duplicates Z: 45 44.229 2.281 0.754 0.583 0.932 0.682 CB 1.651 45 residues pruned to eliminate duplicates Z: 40 42.406 2.243 0.815 0.589 0.923 0.615 CB 1.659 40 residues pruned to eliminate duplicates Z: 115 56.364 2.206 0.624 0.493 0.904 0.561 CB 1.642 115 residues pruned to eliminate duplicates Z: 114 62.899 2.249 0.621 0.518 0.938 0.602 CB 1.699 114 residues pruned to eliminate duplicates Z: 45 34.721 2.186 0.781 0.536 0.841 0.591 CB 1.544 45 residues pruned to eliminate duplicates Z: 7 5.805 2.204 0.258 0.364 0.667 0.333 CB 1.484 7 residues pruned to eliminate duplicates Z: 9 3.603 2.001 0.050 0.333 0.625 0.375 CB 1.165 9 residues pruned to eliminate duplicates Z: 14 9.978 1.947 0.292 0.398 0.846 0.538 CB 1.447 14 residues pruned to eliminate duplicates Z: 7 7.755 1.794 0.397 0.525 0.833 0.667 CB 1.478 7 residues pruned to eliminate duplicates Z: 15 7.642 1.844 0.256 0.250 0.857 0.571 CA 1.372 15 residues pruned to eliminate duplicates Z: 6 6.998 1.832 0.513 0.597 0.800 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 9 7.013 1.888 0.497 0.302 0.875 0.500 C 1.250 9 residues pruned to eliminate duplicates Z: 7 12.604 1.994 0.583 0.511 1.000 0.833 C 1.612 7 residues pruned to eliminate duplicates Z: 14 17.183 2.105 0.333 0.845 1.000 1.000 CB 1.263 14 residues pruned to eliminate duplicates Z: 51 28.460 2.222 0.396 0.523 0.860 0.700 CB 1.475 51 residues pruned to eliminate duplicates Z: 36 32.805 2.318 0.413 0.650 0.971 0.829 CB 1.516 36 residues pruned to eliminate duplicates Z: 18 18.572 2.198 0.467 0.538 0.941 0.588 CB 1.430 18 residues pruned to eliminate duplicates Z: 49 37.097 2.302 0.592 0.585 0.958 0.729 CB 1.405 49 residues pruned to eliminate duplicates Z: 51 31.796 2.206 0.552 0.567 0.980 0.660 CB 1.256 51 residues pruned to eliminate duplicates Z: 51 32.428 2.243 0.462 0.550 0.960 0.640 CB 1.387 51 residues pruned to eliminate duplicates Z: 49 39.264 2.350 0.615 0.573 0.958 0.708 CB 1.453 49 residues pruned to eliminate duplicates Z: 51 35.574 2.289 0.575 0.557 0.940 0.700 CB 1.405 51 residues pruned to eliminate duplicates Z: 50 34.587 2.294 0.530 0.557 0.959 0.653 CB 1.389 50 residues pruned to eliminate duplicates Z: 50 34.878 2.325 0.502 0.576 0.939 0.714 CB 1.412 50 residues pruned to eliminate duplicates Z: 15 21.441 2.206 0.870 0.646 1.000 0.643 CB 1.212 15 residues pruned to eliminate duplicates Z: 8 7.934 1.900 0.246 0.532 1.000 0.857 CA 1.228 8 residues pruned to eliminate duplicates Z: 51 35.260 2.298 0.542 0.571 0.940 0.680 CB 1.398 51 residues pruned to eliminate duplicates Z: 51 35.670 2.310 0.475 0.564 0.980 0.720 CB 1.420 51 residues pruned to eliminate duplicates Z: 74 43.858 2.243 0.504 0.590 0.959 0.630 CB 1.455 74 residues pruned to eliminate duplicates Z: 73 45.313 2.269 0.476 0.617 0.972 0.708 CB 1.469 73 residues pruned to eliminate duplicates Z: 7 4.742 1.876 0.248 0.310 0.833 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 63 36.678 2.181 0.439 0.577 0.935 0.726 CB 1.474 63 residues pruned to eliminate duplicates Z: 37 32.009 2.313 0.433 0.633 0.972 0.778 CB 1.460 37 residues pruned to eliminate duplicates Z: 50 38.445 2.350 0.563 0.583 0.959 0.714 CB 1.439 50 residues pruned to eliminate duplicates Z: 77 42.323 2.229 0.440 0.584 0.974 0.724 CB 1.433 77 residues pruned to eliminate duplicates Z: 76 43.202 2.222 0.525 0.563 0.947 0.640 CB 1.463 76 residues pruned to eliminate duplicates Z: 58 29.812 2.201 0.445 0.516 0.930 0.649 CB 1.314 58 residues pruned to eliminate duplicates Z: 36 31.182 2.314 0.428 0.657 0.943 0.714 CB 1.463 36 residues pruned to eliminate duplicates Z: 37 35.306 2.339 0.618 0.541 0.972 0.639 CB 1.537 37 residues pruned to eliminate duplicates Z: 49 35.710 2.319 0.525 0.586 0.979 0.771 CB 1.371 49 residues pruned to eliminate duplicates Z: 69 41.842 2.274 0.463 0.611 0.912 0.706 CB 1.506 69 residues pruned to eliminate duplicates Z: 49 38.542 2.324 0.588 0.588 0.958 0.750 CB 1.446 49 residues pruned to eliminate duplicates Z: 41 31.015 2.211 0.573 0.487 0.925 0.625 CB 1.545 41 residues pruned to eliminate duplicates Z: 51 38.090 2.323 0.552 0.573 0.960 0.700 CB 1.450 51 residues pruned to eliminate duplicates Z: 36 34.804 2.345 0.493 0.669 0.971 0.800 CB 1.480 36 residues pruned to eliminate duplicates Z: 50 37.078 2.305 0.612 0.571 0.939 0.735 CB 1.419 50 residues pruned to eliminate duplicates Z: 39 33.037 2.267 0.594 0.511 0.974 0.684 CB 1.507 39 residues pruned to eliminate duplicates Z: 54 33.408 2.247 0.559 0.521 0.943 0.642 CB 1.361 54 residues pruned to eliminate duplicates Z: 60 35.309 2.175 0.640 0.519 0.932 0.695 CB 1.356 60 residues pruned to eliminate duplicates Z: 39 29.515 2.172 0.538 0.551 0.921 0.605 CB 1.481 39 residues pruned to eliminate duplicates Z: 38 32.178 2.342 0.573 0.539 0.946 0.622 CB 1.460 38 residues pruned to eliminate duplicates Z: 16 16.817 2.257 0.643 0.449 0.933 0.533 CB 1.322 16 residues pruned to eliminate duplicates Z: 11 12.333 2.143 0.970 0.492 0.900 0.700 CB 1.035 11 residues pruned to eliminate duplicates Z: 51 39.169 2.319 0.611 0.576 0.960 0.760 CB 1.435 51 residues pruned to eliminate duplicates Z: 15 17.719 2.292 0.874 0.426 0.929 0.643 CB 1.283 15 residues pruned to eliminate duplicates Z: 60 38.113 2.257 0.439 0.580 0.932 0.678 CB 1.518 60 residues pruned to eliminate duplicates Z: 38 31.163 2.162 0.512 0.595 0.973 0.676 CB 1.471 38 residues pruned to eliminate duplicates Z: 54 35.263 2.259 0.535 0.584 0.943 0.660 CB 1.366 54 residues pruned to eliminate duplicates Z: 40 24.668 2.090 0.424 0.542 0.923 0.615 CB 1.380 40 residues pruned to eliminate duplicates Z: 43 33.964 2.209 0.659 0.516 0.952 0.667 CB 1.478 43 residues pruned to eliminate duplicates Z: 52 37.961 2.293 0.590 0.568 0.961 0.706 CB 1.421 52 residues pruned to eliminate duplicates Z: 76 48.801 2.247 0.534 0.624 0.973 0.693 CB 1.494 74 residues pruned to eliminate duplicates Z: 6 3.493 1.641 0.447 0.188 0.800 0.400 C 1.196 6 residues pruned to eliminate duplicates Z: 62 43.907 2.250 0.560 0.617 0.934 0.738 CB 1.534 62 residues pruned to eliminate duplicates Z: 27 25.408 2.075 0.361 0.689 0.962 0.692 CB 1.543 27 residues pruned to eliminate duplicates Z: 23 26.109 2.047 0.489 0.682 1.000 0.682 CB 1.545 23 residues pruned to eliminate duplicates Z: 23 27.844 2.137 0.371 0.729 1.000 0.773 CB 1.649 23 residues pruned to eliminate duplicates Z: 23 26.447 2.121 0.369 0.721 0.955 0.773 CB 1.666 24 residues pruned to eliminate duplicates Z: 6 8.679 2.340 -0.271 0.866 1.000 1.000 CB 1.667 6 residues pruned to eliminate duplicates Z: 24 23.225 2.040 0.293 0.639 1.000 0.739 CB 1.612 24 residues pruned to eliminate duplicates Z: 22 28.269 2.158 0.436 0.715 1.000 0.714 CB 1.638 22 residues pruned to eliminate duplicates Z: 23 28.287 2.118 0.561 0.688 0.955 0.682 CB 1.608 23 residues pruned to eliminate duplicates Z: 14 21.543 2.201 0.218 0.921 0.923 0.923 CB 1.700 14 residues pruned to eliminate duplicates Z: 52 37.882 2.183 0.563 0.577 0.902 0.647 CB 1.600 52 residues pruned to eliminate duplicates Z: 26 26.166 1.976 0.500 0.720 1.000 0.800 CB 1.447 25 residues pruned to eliminate duplicates Z: 15 24.917 2.113 0.375 0.929 1.000 0.857 CB 1.605 15 residues pruned to eliminate duplicates Z: 25 27.077 2.076 0.431 0.680 1.000 0.625 CB 1.576 25 residues pruned to eliminate duplicates Z: 16 29.420 2.045 0.661 0.936 1.000 0.867 CB 1.557 16 residues pruned to eliminate duplicates Z: 16 31.607 2.041 0.782 0.938 1.000 0.733 CB 1.560 16 residues pruned to eliminate duplicates Z: 40 35.448 2.134 0.764 0.600 0.974 0.667 CB 1.407 41 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 115 B: 25 C: 46 CC for partial structure against native data = 41.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.367, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.414, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.506, Connect. = 0.814 for dens.mod. cycle 4 = 0.300, Contrast = 0.517, Connect. = 0.816 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.817 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.538, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1660 peaks > 0.5 sigma used to seed fragment search Space for about 207 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 42.030 2.284 0.668 0.950 1.000 1.000 CB 1.793 B: 13 21.271 2.043 0.453 0.886 1.000 0.750 C 1.493 C: 12 21.411 2.144 0.492 0.873 1.000 0.909 C 1.470 12 residues pruned to eliminate duplicates D: 15 19.405 2.133 0.104 0.920 0.929 0.786 CB 1.670 E: 66 52.801 2.241 0.735 0.590 0.923 0.615 CB 1.673 19 residues pruned to eliminate duplicates F: 20 17.557 2.207 0.589 0.330 0.789 0.526 CB 1.754 20 residues pruned to eliminate duplicates G: 21 31.704 2.153 0.517 0.917 0.950 0.900 CB 1.612 21 residues pruned to eliminate duplicates H: 15 19.451 2.074 0.198 0.916 0.929 0.786 CB 1.591 15 residues pruned to eliminate duplicates I: 15 32.654 2.201 0.623 0.914 1.000 0.929 C 1.728 9 residues pruned to eliminate duplicates J: 12 25.853 2.232 0.566 0.878 1.000 0.909 C 1.618 12 residues pruned to eliminate duplicates K: 21 32.138 2.181 0.505 0.884 0.950 0.950 CB 1.666 21 residues pruned to eliminate duplicates L: 12 19.623 2.268 0.169 0.938 1.000 0.909 CB 1.551 12 residues pruned to eliminate duplicates M: 20 36.124 2.122 0.746 0.927 1.000 0.895 CB 1.567 20 residues pruned to eliminate duplicates N: 18 9.337 1.853 0.127 0.471 0.765 0.647 CB 1.461 O: 20 39.870 2.278 0.688 0.894 0.947 0.789 CB 1.801 20 residues pruned to eliminate duplicates P: 13 14.230 2.206 0.176 0.866 0.917 0.917 CB 1.265 Q: 34 44.819 2.288 0.818 0.682 0.939 0.606 CB 1.689 43 residues pruned to eliminate duplicates R: 29 19.041 2.192 0.301 0.335 0.893 0.571 CB 1.693 11 residues pruned to eliminate duplicates S: 91 67.573 2.320 0.811 0.560 0.911 0.622 CB 1.755 88 residues pruned to eliminate duplicates T: 14 28.792 2.244 0.598 0.864 1.000 0.846 CB 1.633 14 residues pruned to eliminate duplicates U: 21 32.342 2.177 0.528 0.896 0.950 0.900 CB 1.639 21 residues pruned to eliminate duplicates V: 14 19.259 2.143 0.677 0.779 0.923 0.923 CB 1.259 13 residues pruned to eliminate duplicates W: 54 31.808 2.236 0.456 0.565 0.906 0.623 CB 1.392 28 residues pruned to eliminate duplicates X: 23 20.199 2.082 0.270 0.660 0.955 0.682 CB 1.472 15 residues pruned to eliminate duplicates Y: 43 31.268 2.059 0.557 0.637 0.881 0.690 CB 1.502 66 residues pruned to eliminate duplicates Z: 14 25.857 2.289 0.383 0.894 1.000 0.846 CB 1.626 14 residues pruned to eliminate duplicates Z: 41 27.218 2.124 0.408 0.572 0.950 0.650 CB 1.413 19 residues pruned to eliminate duplicates Z: 14 27.624 2.310 0.381 0.907 1.000 0.769 CB 1.707 14 residues pruned to eliminate duplicates Z: 11 25.229 2.289 0.495 0.917 1.000 0.900 CB 1.645 11 residues pruned to eliminate duplicates Z: 15 23.453 2.121 0.220 0.929 1.000 0.857 CB 1.695 16 residues pruned to eliminate duplicates Z: 14 26.924 2.296 0.509 0.872 0.923 0.846 CB 1.701 14 residues pruned to eliminate duplicates Z: 13 13.287 2.006 0.156 0.905 1.000 0.917 CB 1.177 13 residues pruned to eliminate duplicates Z: 14 35.577 2.309 0.726 0.890 1.000 0.692 CB 1.782 14 residues pruned to eliminate duplicates Z: 20 26.049 2.237 0.250 0.889 0.947 0.947 CB 1.625 20 residues pruned to eliminate duplicates Z: 16 22.803 1.972 0.341 0.938 1.000 0.800 CB 1.548 16 residues pruned to eliminate duplicates Z: 13 31.772 2.347 0.602 0.888 1.000 1.000 CB 1.758 13 residues pruned to eliminate duplicates Z: 15 22.072 2.096 0.226 0.943 1.000 1.000 CB 1.591 15 residues pruned to eliminate duplicates Z: 14 28.370 2.331 0.376 0.898 1.000 1.000 CB 1.756 14 residues pruned to eliminate duplicates Z: 14 34.060 2.318 0.644 0.899 1.000 0.769 CB 1.772 14 residues pruned to eliminate duplicates Z: 16 30.064 2.055 0.614 0.929 1.000 0.733 CB 1.638 15 residues pruned to eliminate duplicates Z: 40 45.171 2.317 0.849 0.589 0.923 0.641 CB 1.681 40 residues pruned to eliminate duplicates Z: 14 28.548 2.298 0.476 0.893 1.000 0.923 CB 1.676 14 residues pruned to eliminate duplicates Z: 14 17.950 2.108 0.371 0.834 1.000 0.923 CB 1.291 14 residues pruned to eliminate duplicates Z: 41 41.602 2.257 0.803 0.572 0.925 0.600 CB 1.630 41 residues pruned to eliminate duplicates Z: 14 17.212 2.053 0.397 0.827 1.000 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 17 37.370 2.268 0.667 0.938 1.000 0.938 CB 1.718 17 residues pruned to eliminate duplicates Z: 12 19.272 2.206 0.102 0.884 1.000 0.909 CB 1.728 12 residues pruned to eliminate duplicates Z: 37 28.104 2.262 0.563 0.524 0.917 0.694 CB 1.412 37 residues pruned to eliminate duplicates Z: 10 21.712 2.353 0.262 0.891 1.000 0.778 CB 1.751 10 residues pruned to eliminate duplicates Z: 9 10.726 2.030 0.678 0.337 0.875 0.875 C 1.521 Z: 21 33.650 2.171 0.561 0.891 0.950 0.800 CB 1.681 21 residues pruned to eliminate duplicates Z: 14 16.710 2.104 0.315 0.816 1.000 0.923 CB 1.272 14 residues pruned to eliminate duplicates Z: 14 29.131 2.296 0.482 0.889 1.000 0.846 CB 1.710 14 residues pruned to eliminate duplicates Z: 21 32.985 2.182 0.550 0.896 0.950 0.800 CB 1.645 21 residues pruned to eliminate duplicates Z: 28 23.388 2.068 0.301 0.640 0.963 0.630 CB 1.524 28 residues pruned to eliminate duplicates Z: 42 44.151 2.232 0.692 0.593 0.951 0.780 CB 1.756 42 residues pruned to eliminate duplicates Z: 14 17.212 2.055 0.369 0.839 1.000 0.923 CB 1.268 14 residues pruned to eliminate duplicates Z: 55 32.889 2.216 0.580 0.411 0.889 0.519 CB 1.578 55 residues pruned to eliminate duplicates Z: 7 11.129 2.001 0.409 0.842 0.833 0.833 C 1.441 7 residues pruned to eliminate duplicates Z: 23 29.886 2.164 0.471 0.697 1.000 0.864 CB 1.673 23 residues pruned to eliminate duplicates Z: 21 38.256 2.150 0.789 0.924 0.950 0.750 CB 1.644 21 residues pruned to eliminate duplicates Z: 18 18.931 2.104 0.640 0.577 0.765 0.765 C 1.616 18 residues pruned to eliminate duplicates Z: 80 54.432 2.270 0.596 0.604 0.949 0.658 CB 1.612 80 residues pruned to eliminate duplicates Z: 48 38.433 2.346 0.533 0.603 0.957 0.745 CB 1.476 48 residues pruned to eliminate duplicates Z: 63 36.637 2.166 0.488 0.567 0.919 0.613 CB 1.472 63 residues pruned to eliminate duplicates Z: 21 35.435 2.166 0.658 0.892 0.950 0.800 CB 1.669 21 residues pruned to eliminate duplicates Z: 14 33.004 2.302 0.602 0.900 1.000 1.000 CB 1.773 14 residues pruned to eliminate duplicates Z: 12 18.879 2.243 0.459 0.893 1.000 1.000 CB 1.249 12 residues pruned to eliminate duplicates Z: 67 41.640 2.205 0.518 0.527 0.909 0.652 CB 1.641 67 residues pruned to eliminate duplicates Z: 90 54.833 2.243 0.628 0.583 0.888 0.685 CB 1.655 89 residues pruned to eliminate duplicates Z: 16 23.917 2.010 0.359 0.885 1.000 0.800 CB 1.632 16 residues pruned to eliminate duplicates Z: 6 6.697 1.716 0.506 0.847 0.800 0.800 CB 1.075 6 residues pruned to eliminate duplicates Z: 14 21.747 2.210 0.215 0.916 0.923 0.846 CB 1.719 14 residues pruned to eliminate duplicates Z: 15 21.884 2.142 0.270 0.886 0.929 0.786 CB 1.671 15 residues pruned to eliminate duplicates Z: 16 27.479 2.002 0.558 0.893 1.000 0.800 C 1.633 16 residues pruned to eliminate duplicates Z: 49 41.090 2.293 0.508 0.596 0.938 0.625 CB 1.669 49 residues pruned to eliminate duplicates Z: 12 22.475 2.207 0.397 0.883 1.000 1.000 C 1.589 12 residues pruned to eliminate duplicates Z: 12 21.356 2.222 0.216 0.903 1.000 0.909 CB 1.698 12 residues pruned to eliminate duplicates Z: 29 25.693 2.063 0.305 0.667 0.964 0.786 CB 1.602 29 residues pruned to eliminate duplicates Z: 14 19.542 2.140 0.410 0.855 1.000 1.000 CB 1.326 14 residues pruned to eliminate duplicates Z: 12 19.164 2.190 0.183 0.863 1.000 0.909 C 1.637 12 residues pruned to eliminate duplicates Z: 14 30.875 2.304 0.496 0.890 1.000 1.000 CB 1.787 14 residues pruned to eliminate duplicates Z: 11 20.959 2.369 0.078 0.934 1.000 0.900 CB 1.811 11 residues pruned to eliminate duplicates Z: 19 43.840 2.368 0.674 0.919 1.000 0.889 CB 1.837 19 residues pruned to eliminate duplicates Z: 12 21.111 2.194 0.279 0.872 1.000 0.636 C 1.653 12 residues pruned to eliminate duplicates Z: 20 44.173 2.249 0.859 0.925 0.947 0.895 CB 1.795 20 residues pruned to eliminate duplicates Z: 21 41.437 2.179 0.739 0.925 1.000 0.750 CB 1.715 21 residues pruned to eliminate duplicates Z: 11 14.066 1.883 1.109 0.512 1.000 0.600 CB 1.107 Z: 80 50.656 2.293 0.477 0.604 0.886 0.646 CB 1.721 80 residues pruned to eliminate duplicates Z: 71 35.046 2.208 0.424 0.441 0.857 0.543 CB 1.652 71 residues pruned to eliminate duplicates Z: 102 58.081 2.228 0.601 0.559 0.941 0.713 CB 1.627 101 residues pruned to eliminate duplicates Z: 23 20.194 2.258 0.632 0.268 0.909 0.500 CB 1.672 23 residues pruned to eliminate duplicates Z: 20 49.078 2.221 0.966 0.951 1.000 0.789 CB 1.777 20 residues pruned to eliminate duplicates Z: 20 47.286 2.245 0.910 0.930 1.000 0.474 CB 1.768 20 residues pruned to eliminate duplicates Z: 40 29.576 2.285 0.457 0.523 0.923 0.641 CB 1.506 40 residues pruned to eliminate duplicates Z: 12 13.385 2.147 -0.214 0.904 1.000 1.000 CB 1.704 12 residues pruned to eliminate duplicates Z: 21 37.364 2.169 0.683 0.884 0.950 0.850 CA 1.740 21 residues pruned to eliminate duplicates Z: 15 31.972 2.161 0.601 0.946 1.000 0.857 CB 1.708 15 residues pruned to eliminate duplicates Z: 38 38.891 2.157 1.013 0.630 0.865 0.649 CB 1.506 38 residues pruned to eliminate duplicates Z: 13 10.620 1.804 1.071 0.433 0.917 0.667 CB 0.960 12 residues pruned to eliminate duplicates Z: 6 6.338 1.758 0.077 0.720 1.000 0.800 CA 1.227 6 residues pruned to eliminate duplicates Z: 29 22.600 2.220 0.466 0.352 0.893 0.571 CB 1.726 26 residues pruned to eliminate duplicates Z: 14 15.644 2.102 0.339 0.849 1.000 0.923 CB 1.143 14 residues pruned to eliminate duplicates Z: 8 8.154 1.692 0.163 0.821 1.000 0.571 C 1.186 8 residues pruned to eliminate duplicates Z: 20 48.949 2.230 0.952 0.951 1.000 0.684 CB 1.779 20 residues pruned to eliminate duplicates Z: 16 12.143 1.972 0.315 0.474 0.867 0.733 CA 1.433 17 residues pruned to eliminate duplicates Z: 12 6.644 1.810 0.066 0.453 0.818 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 91 62.165 2.315 0.646 0.578 0.922 0.656 CB 1.729 91 residues pruned to eliminate duplicates Z: 17 24.313 1.963 0.438 0.869 1.000 0.812 CB 1.572 17 residues pruned to eliminate duplicates Z: 13 32.757 2.334 0.632 0.898 1.000 0.833 CB 1.777 13 residues pruned to eliminate duplicates Z: 100 63.826 2.275 0.598 0.578 0.960 0.697 CB 1.706 99 residues pruned to eliminate duplicates Z: 98 47.146 2.180 0.526 0.572 0.907 0.670 CB 1.479 146 residues pruned to eliminate duplicates Z: 90 57.410 2.316 0.521 0.567 0.944 0.674 CB 1.715 90 residues pruned to eliminate duplicates Z: 29 17.029 2.146 0.442 0.280 0.821 0.536 CB 1.623 Z: 12 13.488 2.106 0.413 0.436 0.909 0.636 C 1.606 13 residues pruned to eliminate duplicates Z: 12 24.296 2.093 0.568 0.878 1.000 0.727 C 1.620 12 residues pruned to eliminate duplicates Z: 16 11.432 1.859 0.324 0.435 0.867 0.400 C 1.480 16 residues pruned to eliminate duplicates Z: 12 10.851 1.936 0.458 0.458 0.727 0.727 C 1.663 12 residues pruned to eliminate duplicates Z: 36 23.743 2.171 0.430 0.371 0.886 0.571 CB 1.675 29 residues pruned to eliminate duplicates Z: 12 9.222 1.759 0.177 0.551 0.909 0.545 CB 1.405 11 residues pruned to eliminate duplicates Z: 6 6.254 1.640 0.460 0.483 1.000 0.600 C 1.188 5 residues pruned to eliminate duplicates Z: 41 41.624 2.251 0.539 0.581 0.975 0.725 CA 1.803 78 residues pruned to eliminate duplicates Z: 6 5.652 1.830 -0.046 0.867 1.000 0.800 CA 1.059 6 residues pruned to eliminate duplicates Z: 40 44.347 2.295 0.757 0.639 0.897 0.590 CB 1.723 40 residues pruned to eliminate duplicates Z: 6 3.097 1.301 1.122 0.440 0.800 0.400 CB 0.667 Z: 64 42.329 2.187 0.589 0.573 0.952 0.651 CB 1.501 64 residues pruned to eliminate duplicates Z: 36 34.874 2.217 0.517 0.525 0.971 0.571 CB 1.759 Z: 10 10.322 1.944 0.439 0.811 1.000 0.778 CB 0.938 10 residues pruned to eliminate duplicates Z: 15 6.414 1.807 0.181 0.325 0.714 0.500 CB 1.362 20 residues pruned to eliminate duplicates Z: 38 23.507 2.194 0.382 0.486 0.946 0.676 CB 1.367 38 residues pruned to eliminate duplicates Z: 16 14.853 1.962 0.335 0.551 0.933 0.667 CB 1.493 Z: 81 67.540 2.280 0.815 0.620 0.950 0.675 CB 1.716 81 residues pruned to eliminate duplicates Z: 17 23.148 1.842 0.562 0.868 1.000 0.688 CA 1.470 17 residues pruned to eliminate duplicates Z: 17 23.696 1.921 0.502 0.882 1.000 0.750 CB 1.484 17 residues pruned to eliminate duplicates Z: 13 17.224 2.045 0.954 0.600 0.917 0.583 CB 1.234 13 residues pruned to eliminate duplicates Z: 17 21.165 2.088 0.618 0.433 1.000 0.625 CB 1.678 17 residues pruned to eliminate duplicates Z: 57 49.976 2.234 0.753 0.512 0.964 0.661 CB 1.748 109 residues pruned to eliminate duplicates Z: 14 9.389 1.879 0.392 0.368 0.846 0.308 CB 1.355 14 residues pruned to eliminate duplicates Z: 13 19.614 2.182 0.665 0.832 0.917 0.917 CB 1.277 13 residues pruned to eliminate duplicates Z: 12 6.967 1.750 0.389 0.348 0.727 0.364 CB 1.402 12 residues pruned to eliminate duplicates Z: 11 14.451 2.127 0.314 0.600 1.000 0.800 CB 1.486 11 residues pruned to eliminate duplicates Z: 48 26.616 2.231 0.456 0.521 0.915 0.681 CB 1.280 48 residues pruned to eliminate duplicates Z: 15 14.674 1.952 0.253 0.535 1.000 0.643 CB 1.550 Z: 11 31.717 2.365 0.760 0.904 1.000 0.900 C 1.716 11 residues pruned to eliminate duplicates Z: 23 27.834 2.224 0.546 0.579 1.000 0.727 CB 1.599 23 residues pruned to eliminate duplicates Z: 6 6.186 1.614 0.230 0.752 1.000 0.400 CA 1.112 6 residues pruned to eliminate duplicates Z: 15 18.687 2.045 0.183 0.859 0.929 0.857 CB 1.635 15 residues pruned to eliminate duplicates Z: 14 7.909 1.723 0.209 0.529 0.923 0.615 CA 1.108 15 residues pruned to eliminate duplicates Z: 20 31.779 2.235 0.311 0.945 1.000 1.000 CB 1.723 20 residues pruned to eliminate duplicates Z: 16 32.826 2.029 0.831 0.946 1.000 0.867 CB 1.578 16 residues pruned to eliminate duplicates Z: 14 24.276 2.137 0.782 0.828 1.000 0.923 CB 1.332 14 residues pruned to eliminate duplicates Z: 102 60.694 2.286 0.524 0.553 0.950 0.663 CB 1.732 102 residues pruned to eliminate duplicates Z: 10 7.881 1.728 0.908 0.363 0.889 0.667 CB 1.038 10 residues pruned to eliminate duplicates Z: 66 30.635 2.104 0.466 0.385 0.892 0.538 CB 1.561 66 residues pruned to eliminate duplicates Z: 15 25.340 2.063 0.435 0.912 1.000 0.643 CB 1.620 15 residues pruned to eliminate duplicates Z: 87 54.190 2.206 0.600 0.578 0.930 0.663 CB 1.651 87 residues pruned to eliminate duplicates Z: 14 30.934 2.290 0.613 0.906 0.923 0.923 C 1.791 Z: 12 6.865 1.804 0.275 0.364 0.818 0.636 CA 1.273 13 residues pruned to eliminate duplicates Z: 108 66.894 2.266 0.668 0.559 0.944 0.626 CB 1.712 108 residues pruned to eliminate duplicates Z: 14 31.722 2.249 0.648 0.907 1.000 0.692 CB 1.687 14 residues pruned to eliminate duplicates Z: 30 28.345 2.224 0.592 0.465 0.931 0.724 CB 1.656 10 residues pruned to eliminate duplicates Z: 87 68.854 2.294 0.801 0.597 0.965 0.686 CB 1.696 121 residues pruned to eliminate duplicates Z: 13 17.453 2.177 0.438 0.855 1.000 0.917 CB 1.187 13 residues pruned to eliminate duplicates Z: 14 16.582 2.053 0.473 0.829 1.000 0.846 CB 1.144 14 residues pruned to eliminate duplicates Z: 39 31.443 2.252 0.462 0.566 0.947 0.711 CB 1.535 39 residues pruned to eliminate duplicates Z: 13 16.606 2.170 0.385 0.842 1.000 0.833 CB 1.189 13 residues pruned to eliminate duplicates Z: 12 3.170 1.509 0.246 0.230 0.636 0.364 N 1.095 Z: 12 30.582 2.194 0.864 0.868 1.000 0.545 C 1.649 12 residues pruned to eliminate duplicates Z: 15 20.672 2.055 0.675 0.814 1.000 0.929 CB 1.221 15 residues pruned to eliminate duplicates Z: 15 28.556 2.089 0.574 0.915 1.000 0.714 CB 1.640 15 residues pruned to eliminate duplicates Z: 48 45.979 2.249 0.720 0.577 0.915 0.723 CB 1.759 48 residues pruned to eliminate duplicates Z: 6 4.861 1.626 0.161 0.691 1.000 0.800 CA 0.967 6 residues pruned to eliminate duplicates Z: 108 55.285 2.260 0.527 0.545 0.907 0.692 CB 1.635 108 residues pruned to eliminate duplicates Z: 11 8.678 1.718 0.755 0.507 0.800 0.500 CB 1.129 11 residues pruned to eliminate duplicates Z: 88 58.405 2.277 0.644 0.569 0.920 0.701 CB 1.701 88 residues pruned to eliminate duplicates Z: 18 52.018 2.304 1.041 0.948 1.000 0.824 CB 1.852 18 residues pruned to eliminate duplicates Z: 17 17.941 2.195 0.365 0.376 1.000 0.688 CB 1.710 17 residues pruned to eliminate duplicates Z: 50 35.829 2.279 0.556 0.574 0.939 0.694 CB 1.431 50 residues pruned to eliminate duplicates Z: 15 23.612 2.128 0.279 0.897 1.000 0.929 CA 1.659 Z: 10 12.555 1.988 0.245 0.608 1.000 0.889 CB 1.527 10 residues pruned to eliminate duplicates Z: 68 37.080 2.183 0.387 0.585 0.910 0.776 CB 1.515 68 residues pruned to eliminate duplicates Z: 6 2.110 1.682 -0.113 0.412 0.800 0.600 CB 0.867 Z: 59 49.203 2.286 0.685 0.535 0.948 0.603 CB 1.709 74 residues pruned to eliminate duplicates Z: 14 33.587 2.253 0.733 0.907 1.000 0.769 CB 1.696 Z: 12 28.919 2.130 1.014 0.931 0.909 0.727 C 1.562 12 residues pruned to eliminate duplicates Z: 10 22.273 2.242 0.642 0.906 1.000 0.778 C 1.434 10 residues pruned to eliminate duplicates Z: 19 28.519 2.160 0.466 0.885 0.944 0.944 CB 1.624 19 residues pruned to eliminate duplicates Z: 52 34.172 2.167 0.306 0.640 0.980 0.667 CB 1.513 52 residues pruned to eliminate duplicates Z: 11 6.855 1.594 0.540 0.315 0.800 0.600 CA 1.354 11 residues pruned to eliminate duplicates Z: 12 18.160 2.143 0.559 0.915 1.000 1.000 CB 1.159 12 residues pruned to eliminate duplicates Z: 18 22.436 2.267 0.788 0.359 0.941 0.529 CB 1.660 18 residues pruned to eliminate duplicates Z: 14 35.030 2.320 0.625 0.930 1.000 0.923 CB 1.802 14 residues pruned to eliminate duplicates Z: 9 16.291 2.302 0.520 0.588 1.000 0.875 CB 1.513 9 residues pruned to eliminate duplicates Z: 12 34.166 2.237 1.038 0.929 1.000 0.909 CB 1.581 12 residues pruned to eliminate duplicates Z: 23 18.072 2.153 0.487 0.276 0.909 0.455 CA 1.705 3 residues pruned to eliminate duplicates Z: 25 17.772 2.183 0.529 0.519 0.958 0.750 CB 1.113 25 residues pruned to eliminate duplicates Z: 20 47.153 2.238 0.924 0.948 1.000 0.895 C 1.735 20 residues pruned to eliminate duplicates Z: 37 43.558 2.227 0.870 0.683 0.917 0.556 CB 1.607 37 residues pruned to eliminate duplicates Z: 7 12.415 1.923 0.369 0.809 1.000 0.667 CA 1.471 7 residues pruned to eliminate duplicates Z: 41 41.328 2.243 0.607 0.563 0.975 0.650 CB 1.748 75 residues pruned to eliminate duplicates Z: 6 7.027 2.002 0.108 0.713 1.000 1.000 CA 1.168 6 residues pruned to eliminate duplicates Z: 21 18.729 2.036 0.195 0.726 0.900 0.700 CB 1.560 21 residues pruned to eliminate duplicates Z: 13 18.909 2.193 0.445 0.815 0.917 0.917 CB 1.429 13 residues pruned to eliminate duplicates Z: 52 34.060 2.247 0.498 0.568 0.941 0.627 CB 1.410 52 residues pruned to eliminate duplicates Z: 29 31.090 2.103 0.650 0.516 0.964 0.607 CB 1.728 43 residues pruned to eliminate duplicates Z: 9 6.377 1.743 0.464 0.458 0.875 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 11 7.291 2.029 0.171 0.286 0.800 0.300 CB 1.544 11 residues pruned to eliminate duplicates Z: 12 25.604 2.320 0.735 0.883 1.000 0.909 CB 1.386 18 residues pruned to eliminate duplicates Z: 7 11.808 1.925 0.330 0.836 1.000 0.500 C 1.409 7 residues pruned to eliminate duplicates Z: 38 38.779 2.338 0.707 0.643 0.919 0.730 CB 1.521 39 residues pruned to eliminate duplicates Z: 42 37.307 2.161 0.771 0.563 0.878 0.512 CB 1.631 42 residues pruned to eliminate duplicates Z: 53 27.724 2.138 0.503 0.445 0.904 0.519 CB 1.401 53 residues pruned to eliminate duplicates Z: 6 3.314 1.625 0.637 0.491 0.800 0.800 CB 0.702 Z: 16 30.948 2.032 0.781 0.890 1.000 0.800 CB 1.588 16 residues pruned to eliminate duplicates Z: 12 9.718 1.748 0.921 0.454 0.909 0.636 CB 1.006 12 residues pruned to eliminate duplicates Z: 29 38.346 2.249 0.840 0.684 0.893 0.571 CB 1.655 29 residues pruned to eliminate duplicates Z: 13 18.201 2.143 0.663 0.550 0.917 0.750 CB 1.531 13 residues pruned to eliminate duplicates Z: 14 10.078 1.615 0.925 0.426 0.923 0.615 CB 1.051 14 residues pruned to eliminate duplicates Z: 20 26.798 2.219 0.690 0.460 0.947 0.684 CB 1.803 Z: 14 10.894 2.000 0.112 0.503 0.923 0.692 CA 1.466 Z: 7 7.989 1.943 0.546 0.378 0.833 0.667 C 1.484 7 residues pruned to eliminate duplicates Z: 46 28.846 2.153 0.654 0.523 0.889 0.667 CB 1.328 37 residues pruned to eliminate duplicates Z: 36 32.966 2.212 0.586 0.477 0.914 0.686 CB 1.777 20 residues pruned to eliminate duplicates Z: 41 40.911 2.174 0.709 0.605 0.975 0.525 CB 1.617 41 residues pruned to eliminate duplicates Z: 41 44.545 2.240 0.811 0.609 0.950 0.575 CB 1.649 41 residues pruned to eliminate duplicates Z: 8 9.261 1.866 0.744 0.470 0.857 0.714 C 1.294 8 residues pruned to eliminate duplicates Z: 10 3.577 1.713 -0.060 0.445 0.667 0.444 CB 1.175 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.926 1.668 0.115 0.409 1.000 0.800 CB 1.303 6 residues pruned to eliminate duplicates Z: 88 52.116 2.249 0.496 0.567 0.931 0.667 CB 1.670 88 residues pruned to eliminate duplicates Z: 14 11.167 1.975 0.155 0.475 0.923 0.615 CA 1.508 14 residues pruned to eliminate duplicates Z: 6 6.158 1.637 0.517 0.443 1.000 1.000 CA 1.176 6 residues pruned to eliminate duplicates Z: 15 14.446 1.913 0.343 0.624 0.929 0.714 CB 1.440 14 residues pruned to eliminate duplicates Z: 6 3.948 1.516 0.684 0.337 0.800 0.400 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 6.422 2.005 0.520 0.362 0.800 0.400 CB 1.367 6 residues pruned to eliminate duplicates Z: 67 42.279 2.254 0.572 0.499 0.924 0.697 CB 1.591 67 residues pruned to eliminate duplicates Z: 100 57.433 2.279 0.541 0.540 0.909 0.636 CB 1.738 135 residues pruned to eliminate duplicates Z: 52 40.719 2.267 0.541 0.527 0.922 0.647 CB 1.725 52 residues pruned to eliminate duplicates Z: 91 60.935 2.320 0.617 0.550 0.933 0.656 CB 1.747 91 residues pruned to eliminate duplicates Z: 48 39.444 2.239 0.667 0.469 0.894 0.553 CB 1.780 48 residues pruned to eliminate duplicates Z: 117 57.399 2.240 0.562 0.510 0.914 0.638 CB 1.651 117 residues pruned to eliminate duplicates Z: 40 21.118 2.124 0.329 0.310 0.949 0.538 CB 1.559 16 residues pruned to eliminate duplicates Z: 8 6.691 1.670 0.237 0.529 1.000 0.714 CB 1.190 8 residues pruned to eliminate duplicates Z: 20 17.496 2.290 0.377 0.303 0.895 0.789 CB 1.773 20 residues pruned to eliminate duplicates Z: 42 43.103 2.307 0.608 0.547 0.951 0.707 CB 1.821 81 residues pruned to eliminate duplicates Z: 94 58.614 2.312 0.583 0.564 0.914 0.634 CB 1.708 94 residues pruned to eliminate duplicates Z: 104 58.328 2.250 0.643 0.534 0.903 0.631 CB 1.664 104 residues pruned to eliminate duplicates Z: 30 18.652 2.211 0.465 0.285 0.862 0.552 CB 1.580 Z: 7 6.809 1.814 0.359 0.410 0.833 0.667 CA 1.487 7 residues pruned to eliminate duplicates Z: 114 63.590 2.287 0.638 0.555 0.929 0.637 CB 1.629 153 residues pruned to eliminate duplicates Z: 17 32.805 2.219 0.633 0.783 1.000 0.812 CA 1.765 Z: 16 33.411 2.256 0.664 0.785 1.000 0.867 CA 1.788 16 residues pruned to eliminate duplicates Z: 43 35.628 2.259 0.650 0.463 0.929 0.667 CB 1.649 23 residues pruned to eliminate duplicates Z: 14 34.302 2.320 0.711 0.907 1.000 0.923 CB 1.703 14 residues pruned to eliminate duplicates Z: 91 63.999 2.289 0.692 0.575 0.967 0.644 CB 1.676 128 residues pruned to eliminate duplicates Z: 100 59.358 2.261 0.616 0.545 0.939 0.657 CB 1.663 100 residues pruned to eliminate duplicates Z: 91 61.358 2.307 0.659 0.574 0.911 0.711 CB 1.727 91 residues pruned to eliminate duplicates Z: 92 65.941 2.300 0.694 0.574 0.945 0.659 CB 1.748 92 residues pruned to eliminate duplicates Z: 116 58.806 2.224 0.610 0.525 0.930 0.661 CB 1.607 128 residues pruned to eliminate duplicates Z: 41 38.951 2.285 0.707 0.494 0.925 0.600 CB 1.718 Z: 53 42.240 2.224 0.669 0.496 0.923 0.673 CB 1.717 41 residues pruned to eliminate duplicates Z: 89 63.227 2.312 0.665 0.589 0.955 0.693 CB 1.684 142 residues pruned to eliminate duplicates Z: 29 38.471 2.240 0.749 0.682 0.929 0.714 CA 1.691 29 residues pruned to eliminate duplicates Z: 58 47.362 2.269 0.643 0.534 0.930 0.719 CB 1.750 58 residues pruned to eliminate duplicates Z: 105 57.856 2.271 0.596 0.514 0.923 0.644 CB 1.672 105 residues pruned to eliminate duplicates Z: 76 54.358 2.286 0.574 0.603 0.933 0.720 CB 1.694 76 residues pruned to eliminate duplicates Z: 59 45.734 2.206 0.674 0.537 0.948 0.741 CB 1.653 59 residues pruned to eliminate duplicates Z: 69 47.994 2.207 0.713 0.506 0.912 0.676 CB 1.678 69 residues pruned to eliminate duplicates Z: 77 53.239 2.282 0.579 0.573 0.934 0.697 CB 1.691 77 residues pruned to eliminate duplicates Z: 94 61.396 2.321 0.577 0.560 0.946 0.667 CB 1.735 94 residues pruned to eliminate duplicates Z: 48 49.726 2.294 0.708 0.600 0.979 0.766 CB 1.719 48 residues pruned to eliminate duplicates Z: 92 60.331 2.279 0.668 0.563 0.934 0.626 CB 1.676 92 residues pruned to eliminate duplicates Z: 103 59.243 2.263 0.632 0.533 0.902 0.647 CB 1.705 103 residues pruned to eliminate duplicates Z: 19 19.633 2.040 0.671 0.454 0.944 0.611 CB 1.506 19 residues pruned to eliminate duplicates Z: 85 50.670 2.286 0.603 0.519 0.929 0.595 CB 1.595 62 residues pruned to eliminate duplicates Z: 8 11.520 1.745 0.445 0.832 1.000 0.571 C 1.297 8 residues pruned to eliminate duplicates Z: 104 61.146 2.244 0.627 0.542 0.942 0.612 CB 1.681 104 residues pruned to eliminate duplicates Z: 37 36.043 2.255 0.542 0.670 0.917 0.694 CB 1.611 37 residues pruned to eliminate duplicates Z: 49 45.032 2.312 0.620 0.591 0.958 0.708 CB 1.660 49 residues pruned to eliminate duplicates Z: 92 62.845 2.322 0.691 0.566 0.923 0.670 CB 1.704 92 residues pruned to eliminate duplicates Z: 93 53.410 2.256 0.577 0.557 0.924 0.641 CB 1.603 93 residues pruned to eliminate duplicates Z: 77 42.234 2.172 0.482 0.524 0.895 0.658 CB 1.643 77 residues pruned to eliminate duplicates Z: 50 42.774 2.325 0.518 0.581 0.939 0.694 CB 1.706 50 residues pruned to eliminate duplicates Z: 64 39.495 2.189 0.555 0.530 0.873 0.683 CB 1.626 64 residues pruned to eliminate duplicates Z: 53 33.565 2.219 0.458 0.528 0.865 0.577 CB 1.618 53 residues pruned to eliminate duplicates Z: 43 40.310 2.308 0.596 0.576 0.929 0.619 CB 1.690 43 residues pruned to eliminate duplicates Z: 50 39.792 2.278 0.592 0.556 0.898 0.571 CB 1.653 50 residues pruned to eliminate duplicates Z: 42 35.974 2.265 0.574 0.573 0.927 0.707 CB 1.585 42 residues pruned to eliminate duplicates Z: 57 42.552 2.239 0.693 0.565 0.893 0.607 CB 1.579 57 residues pruned to eliminate duplicates Z: 50 50.585 2.294 0.722 0.610 0.959 0.612 CB 1.718 50 residues pruned to eliminate duplicates Z: 99 66.820 2.312 0.650 0.562 0.949 0.633 CB 1.756 99 residues pruned to eliminate duplicates Z: 40 45.486 2.326 0.781 0.613 0.949 0.590 CB 1.664 40 residues pruned to eliminate duplicates Z: 55 41.548 2.267 0.648 0.556 0.907 0.630 CB 1.578 55 residues pruned to eliminate duplicates Z: 65 46.425 2.220 0.712 0.522 0.906 0.578 CB 1.648 65 residues pruned to eliminate duplicates Z: 41 43.064 2.212 0.857 0.645 0.900 0.575 CB 1.608 41 residues pruned to eliminate duplicates Z: 74 46.828 2.182 0.639 0.540 0.890 0.685 CB 1.655 74 residues pruned to eliminate duplicates Z: 50 47.860 2.292 0.868 0.574 0.898 0.592 CB 1.656 50 residues pruned to eliminate duplicates Z: 38 49.089 2.340 0.871 0.646 0.919 0.649 CB 1.750 38 residues pruned to eliminate duplicates Z: 92 67.820 2.314 0.819 0.561 0.923 0.626 CB 1.726 92 residues pruned to eliminate duplicates Z: 46 40.674 2.288 0.819 0.556 0.844 0.556 CB 1.635 46 residues pruned to eliminate duplicates Z: 62 51.799 2.283 0.806 0.558 0.885 0.492 CB 1.717 62 residues pruned to eliminate duplicates Z: 38 43.796 2.301 0.860 0.613 0.892 0.649 CB 1.695 38 residues pruned to eliminate duplicates Z: 90 69.631 2.315 0.835 0.578 0.955 0.674 CB 1.688 90 residues pruned to eliminate duplicates Z: 92 62.728 2.309 0.700 0.558 0.912 0.604 CB 1.736 92 residues pruned to eliminate duplicates Z: 51 49.623 2.273 0.927 0.592 0.900 0.500 CB 1.630 51 residues pruned to eliminate duplicates Z: 99 54.429 2.217 0.704 0.504 0.898 0.602 CB 1.614 99 residues pruned to eliminate duplicates Z: 52 48.040 2.273 0.829 0.568 0.902 0.529 CB 1.679 52 residues pruned to eliminate duplicates Z: 51 45.364 2.231 0.680 0.545 0.960 0.680 CB 1.707 51 residues pruned to eliminate duplicates Z: 83 64.340 2.274 0.771 0.596 0.939 0.683 CB 1.714 83 residues pruned to eliminate duplicates Z: 64 47.611 2.252 0.655 0.520 0.952 0.603 CB 1.656 64 residues pruned to eliminate duplicates Z: 64 47.763 2.233 0.692 0.536 0.921 0.603 CB 1.670 64 residues pruned to eliminate duplicates Z: 39 51.894 2.344 0.850 0.640 0.974 0.605 CB 1.749 39 residues pruned to eliminate duplicates Z: 17 20.153 2.276 0.758 0.335 0.875 0.562 CA 1.723 17 residues pruned to eliminate duplicates Z: 39 46.430 2.324 0.801 0.588 0.974 0.526 CB 1.699 39 residues pruned to eliminate duplicates Z: 109 62.399 2.247 0.685 0.535 0.917 0.593 CB 1.672 109 residues pruned to eliminate duplicates Z: 50 47.059 2.253 0.804 0.580 0.939 0.551 CB 1.632 50 residues pruned to eliminate duplicates Z: 17 17.577 2.210 0.531 0.333 0.938 0.625 CB 1.663 17 residues pruned to eliminate duplicates Z: 86 69.736 2.322 0.848 0.580 0.929 0.647 CB 1.755 86 residues pruned to eliminate duplicates Z: 50 44.464 2.206 0.701 0.548 0.959 0.510 CB 1.683 50 residues pruned to eliminate duplicates Z: 97 61.224 2.287 0.725 0.527 0.917 0.635 CB 1.682 97 residues pruned to eliminate duplicates Z: 17 11.101 2.010 0.313 0.315 0.812 0.562 CA 1.588 17 residues pruned to eliminate duplicates Z: 6 5.001 2.065 0.302 0.453 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 55 42.646 2.188 0.702 0.538 0.907 0.648 CB 1.655 55 residues pruned to eliminate duplicates Z: 15 12.908 1.913 0.469 0.399 0.929 0.643 C 1.471 15 residues pruned to eliminate duplicates Z: 14 10.136 2.013 0.299 0.391 0.846 0.538 C 1.426 14 residues pruned to eliminate duplicates Z: 14 7.840 1.925 0.314 0.377 0.692 0.615 C 1.416 14 residues pruned to eliminate duplicates Z: 13 11.679 2.068 0.237 0.404 0.917 0.500 C 1.591 13 residues pruned to eliminate duplicates Z: 8 8.290 2.061 0.413 0.307 0.857 0.571 C 1.556 8 residues pruned to eliminate duplicates Z: 12 6.483 1.809 0.409 0.208 0.909 0.636 CA 1.192 12 residues pruned to eliminate duplicates Z: 149 71.111 2.234 0.681 0.537 0.919 0.622 CB 1.634 126 residues pruned to eliminate duplicates Z: 15 20.127 1.995 0.549 0.860 1.000 0.929 CB 1.280 15 residues pruned to eliminate duplicates Z: 50 39.350 2.339 0.604 0.588 0.939 0.694 CB 1.467 50 residues pruned to eliminate duplicates Z: 49 33.094 2.293 0.485 0.569 0.917 0.667 CB 1.432 49 residues pruned to eliminate duplicates Z: 25 24.601 2.263 0.559 0.610 0.917 0.625 CB 1.399 25 residues pruned to eliminate duplicates Z: 52 33.848 2.254 0.524 0.532 0.961 0.549 CB 1.392 56 residues pruned to eliminate duplicates Z: 14 23.544 2.139 0.769 0.849 1.000 0.846 CB 1.280 15 residues pruned to eliminate duplicates Z: 15 23.574 2.036 0.998 0.809 1.000 0.786 CB 1.183 15 residues pruned to eliminate duplicates Z: 12 22.959 2.197 0.906 0.889 1.000 0.909 CB 1.190 12 residues pruned to eliminate duplicates Z: 74 45.570 2.250 0.515 0.613 0.945 0.658 CB 1.488 74 residues pruned to eliminate duplicates Z: 13 19.254 2.175 0.501 0.786 1.000 0.750 CB 1.323 13 residues pruned to eliminate duplicates Z: 51 34.222 2.296 0.417 0.575 0.940 0.680 CB 1.471 51 residues pruned to eliminate duplicates Z: 36 36.140 2.349 0.529 0.653 0.971 0.714 CB 1.518 36 residues pruned to eliminate duplicates Z: 49 41.500 2.339 0.599 0.589 0.979 0.688 CB 1.502 49 residues pruned to eliminate duplicates Z: 76 42.447 2.227 0.487 0.590 0.947 0.707 CB 1.435 76 residues pruned to eliminate duplicates Z: 75 42.378 2.233 0.480 0.592 0.959 0.703 CB 1.423 75 residues pruned to eliminate duplicates Z: 76 35.672 2.201 0.441 0.498 0.933 0.627 CB 1.394 76 residues pruned to eliminate duplicates Z: 52 33.059 2.268 0.420 0.577 0.980 0.765 CB 1.362 52 residues pruned to eliminate duplicates Z: 51 35.900 2.329 0.435 0.589 0.960 0.720 CB 1.454 51 residues pruned to eliminate duplicates Z: 21 22.975 2.244 0.468 0.623 0.900 0.800 CB 1.542 21 residues pruned to eliminate duplicates Z: 49 40.532 2.335 0.634 0.590 0.958 0.750 CB 1.469 49 residues pruned to eliminate duplicates Z: 49 38.828 2.325 0.616 0.584 0.979 0.688 CB 1.406 49 residues pruned to eliminate duplicates Z: 25 24.129 2.306 0.276 0.621 0.958 0.750 CB 1.558 25 residues pruned to eliminate duplicates Z: 87 39.650 2.194 0.391 0.553 0.907 0.628 CB 1.467 86 residues pruned to eliminate duplicates Z: 13 23.125 2.071 0.600 0.879 0.917 0.750 CB 1.594 13 residues pruned to eliminate duplicates Z: 48 38.946 2.339 0.565 0.596 0.979 0.702 CB 1.447 48 residues pruned to eliminate duplicates Z: 65 41.761 2.301 0.570 0.567 0.906 0.656 CB 1.495 65 residues pruned to eliminate duplicates Z: 76 47.124 2.245 0.511 0.597 0.973 0.707 CB 1.503 76 residues pruned to eliminate duplicates Z: 36 34.065 2.341 0.561 0.677 0.914 0.743 CB 1.465 36 residues pruned to eliminate duplicates Z: 52 36.833 2.319 0.478 0.580 0.941 0.667 CB 1.481 52 residues pruned to eliminate duplicates Z: 61 36.954 2.219 0.546 0.532 0.933 0.667 CB 1.444 61 residues pruned to eliminate duplicates Z: 39 32.980 2.266 0.607 0.512 0.974 0.526 CB 1.492 39 residues pruned to eliminate duplicates Z: 62 45.237 2.210 0.573 0.605 0.967 0.721 CB 1.559 62 residues pruned to eliminate duplicates Z: 51 42.589 2.317 0.676 0.586 0.980 0.640 CB 1.457 65 residues pruned to eliminate duplicates Z: 6 3.697 1.836 0.635 0.467 0.800 0.600 CB 0.712 6 residues pruned to eliminate duplicates Z: 23 15.380 2.012 0.582 0.454 0.818 0.500 CB 1.321 23 residues pruned to eliminate duplicates Z: 41 30.065 2.156 0.582 0.562 0.925 0.675 CB 1.418 41 residues pruned to eliminate duplicates Z: 41 33.326 2.254 0.642 0.512 0.950 0.625 CB 1.480 41 residues pruned to eliminate duplicates Z: 52 32.914 2.224 0.592 0.499 0.941 0.667 CB 1.385 52 residues pruned to eliminate duplicates Z: 17 14.362 2.095 0.612 0.419 0.938 0.625 CB 1.234 17 residues pruned to eliminate duplicates Z: 63 41.169 2.204 0.479 0.600 0.968 0.694 CB 1.507 63 residues pruned to eliminate duplicates Z: 19 17.958 2.145 0.765 0.464 0.889 0.444 CB 1.305 19 residues pruned to eliminate duplicates Z: 52 39.800 2.285 0.575 0.581 0.980 0.686 CB 1.461 52 residues pruned to eliminate duplicates Z: 27 23.402 2.137 0.251 0.671 0.923 0.692 CB 1.587 27 residues pruned to eliminate duplicates Z: 6 4.532 1.559 0.189 0.351 1.000 0.400 CA 1.285 6 residues pruned to eliminate duplicates Z: 40 31.551 2.176 0.457 0.595 0.949 0.641 CB 1.533 40 residues pruned to eliminate duplicates Z: 30 27.061 2.138 0.257 0.697 1.000 0.724 CB 1.562 30 residues pruned to eliminate duplicates Z: 15 16.033 2.059 0.422 0.503 1.000 0.429 CB 1.460 15 residues pruned to eliminate duplicates Z: 61 43.248 2.243 0.538 0.604 0.933 0.733 CB 1.570 61 residues pruned to eliminate duplicates Z: 63 40.420 2.216 0.487 0.601 0.903 0.677 CB 1.566 63 residues pruned to eliminate duplicates Z: 22 27.005 2.187 0.377 0.723 0.952 0.714 CB 1.679 23 residues pruned to eliminate duplicates Z: 16 23.788 2.084 0.309 0.847 1.000 0.933 CB 1.671 16 residues pruned to eliminate duplicates Z: 30 24.600 2.000 0.352 0.639 0.966 0.621 CB 1.537 27 residues pruned to eliminate duplicates Z: 15 24.218 2.136 0.297 0.931 1.000 0.643 CB 1.632 15 residues pruned to eliminate duplicates Z: 62 45.284 2.226 0.595 0.608 0.951 0.672 CB 1.550 62 residues pruned to eliminate duplicates Z: 24 27.700 2.160 0.358 0.711 0.957 0.696 CB 1.699 24 residues pruned to eliminate duplicates Z: 17 24.897 2.126 0.403 0.765 1.000 0.625 CB 1.650 17 residues pruned to eliminate duplicates Z: 28 33.472 2.084 0.610 0.652 1.000 0.704 CB 1.666 30 residues pruned to eliminate duplicates Z: 16 32.131 2.063 0.733 0.937 1.000 0.733 CB 1.615 16 residues pruned to eliminate duplicates Z: 86 51.146 2.202 0.613 0.569 0.953 0.682 CB 1.533 75 residues pruned to eliminate duplicates Z: 16 30.644 2.055 0.813 0.874 0.933 0.667 CB 1.656 16 residues pruned to eliminate duplicates Z: 22 29.234 2.100 0.646 0.694 0.952 0.524 CB 1.623 22 residues pruned to eliminate duplicates Z: 23 28.784 2.160 0.557 0.670 0.955 0.591 CB 1.634 24 residues pruned to eliminate duplicates Z: 17 28.091 1.959 0.682 0.888 1.000 0.750 CB 1.536 16 residues pruned to eliminate duplicates Z: 15 34.839 2.165 0.737 0.938 1.000 0.786 CB 1.723 15 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 25 B: 113 CC for partial structure against native data = 27.78 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.387, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.438, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.524, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.818 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.819 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.28 - 2.60 - 2.27 - 2.06 - 1.92 - 1.80 - 1.71 - 1.64 - 1.57 - 1.51 0.684 0.699 0.711 0.714 0.700 0.675 0.656 0.646 0.635 0.628 0.873 0.888 0.889 0.889 0.880 0.860 0.834 0.807 0.804 0.790 N 2888 2913 2900 2933 2750 3067 2911 2715 3057 2619 Estimated mean FOM = 0.675 Pseudo-free CC = 70.12 % Best trace (cycle 2 with CC 44.22%) was saved as ./2o2x-1.5-parrot-noncs/2o2x-1.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 2.5 - FFTs and peak-searches 20.5 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1286.6 - Tripeptide search 5614.8 - Chain tracing 0.0 - NCS analysis 7.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:44:09 Total time: 6932.89 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 116.08 Used memory is bytes: 18345624