null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:19:18 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: ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.ins Phases from ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.phi Native data from ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.hkl Listing output to ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.lst Phases output to ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.phs Poly-Ala trace output to ./1vra-2.2-parrot-noncs/1vra-2.2-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 41 21 2 Allowed origin shift code: 9 29473 Reflections read from file ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.phi 29473 Reflections read from file ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.hkl 29473 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000099h^2 +0.000099k^2 -0.000012l^2 +0.000000kl +0.000000hl +0.000000hk 37 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 39 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.804 = 0.290, Contrast = 0.135, Connect. = 0.503 for dens.mod. cycle 1 = 0.290, Contrast = 0.332, Connect. = 0.596 for dens.mod. cycle 2 = 0.290, Contrast = 0.567, Connect. = 0.707 for dens.mod. cycle 3 = 0.290, Contrast = 0.636, Connect. = 0.730 for dens.mod. cycle 4 = 0.290, Contrast = 0.664, Connect. = 0.739 for dens.mod. cycle 5 = 0.290, Contrast = 0.678, Connect. = 0.744 for dens.mod. cycle 6 = 0.290, Contrast = 0.685, Connect. = 0.747 for dens.mod. cycle 7 = 0.290, Contrast = 0.689, Connect. = 0.749 for dens.mod. cycle 8 = 0.290, Contrast = 0.691, Connect. = 0.750 for dens.mod. cycle 9 = 0.290, Contrast = 0.691, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2317 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 467 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.836 2.046 0.818 0.852 1.000 0.846 CA 1.149 B: 15 24.128 1.955 0.786 0.849 1.000 0.714 CA 1.369 14 residues pruned to eliminate duplicates C: 13 24.328 2.129 0.840 0.901 0.917 0.583 CA 1.396 D: 10 18.146 2.023 0.729 0.859 1.000 0.889 CA 1.272 E: 17 29.528 2.065 1.070 0.893 1.000 0.750 CB 1.240 F: 12 31.164 2.112 1.232 0.888 1.000 0.818 CA 1.436 G: 19 46.317 2.182 1.244 0.925 1.000 0.444 CA 1.565 H: 20 37.540 2.124 1.312 0.874 0.895 0.684 CA 1.426 20 residues pruned to eliminate duplicates I: 13 21.451 2.084 0.649 0.937 1.000 0.833 CA 1.254 13 residues pruned to eliminate duplicates J: 15 32.998 2.173 1.312 0.918 1.000 0.786 CB 1.238 17 residues pruned to eliminate duplicates K: 24 36.032 2.117 0.972 0.897 1.000 0.783 CA 1.288 18 residues pruned to eliminate duplicates L: 18 48.059 2.244 1.441 0.935 0.941 0.529 CA 1.576 18 residues pruned to eliminate duplicates M: 19 40.950 2.217 1.013 0.933 1.000 0.889 CA 1.509 19 residues pruned to eliminate duplicates N: 19 43.474 2.187 1.339 0.944 1.000 0.944 CB 1.388 12 residues pruned to eliminate duplicates O: 19 39.653 2.210 1.145 0.899 0.944 0.667 CA 1.492 19 residues pruned to eliminate duplicates P: 11 30.154 2.043 1.277 0.911 1.000 0.900 CA 1.453 Q: 27 36.298 2.103 0.912 0.881 1.000 0.769 CA 1.282 27 residues pruned to eliminate duplicates R: 15 27.787 2.108 0.972 0.944 1.000 1.000 CB 1.237 15 residues pruned to eliminate duplicates S: 9 29.931 2.175 1.266 0.911 1.000 0.875 CA 1.522 10 residues pruned to eliminate duplicates T: 20 37.200 2.080 1.171 0.879 1.000 0.579 CA 1.370 20 residues pruned to eliminate duplicates U: 10 29.187 2.110 1.183 0.916 1.000 0.889 CB 1.492 9 residues pruned to eliminate duplicates V: 27 33.315 2.051 0.991 0.863 0.962 0.808 CA 1.221 26 residues pruned to eliminate duplicates W: 20 33.542 2.089 1.064 0.902 0.947 0.684 CB 1.344 20 residues pruned to eliminate duplicates X: 19 39.635 2.094 1.261 0.943 1.000 0.722 CB 1.367 19 residues pruned to eliminate duplicates Y: 6 7.369 1.584 0.906 0.881 1.000 1.000 CA 0.791 Z: 12 15.668 2.087 0.472 0.829 1.000 0.636 CB 1.157 Z: 15 27.988 2.166 1.208 0.911 1.000 0.857 CB 1.109 15 residues pruned to eliminate duplicates Z: 21 28.538 2.091 1.015 0.900 0.900 0.850 CB 1.202 21 residues pruned to eliminate duplicates Z: 11 18.474 2.143 0.867 0.886 0.900 0.800 CB 1.171 12 residues pruned to eliminate duplicates Z: 14 28.929 2.056 1.171 0.911 0.923 0.692 CB 1.380 15 residues pruned to eliminate duplicates Z: 27 36.166 2.099 1.061 0.839 0.923 0.538 CA 1.327 27 residues pruned to eliminate duplicates Z: 13 20.777 1.914 1.049 0.845 1.000 0.667 CA 1.137 Z: 19 32.409 2.063 1.219 0.708 0.944 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 14 20.418 2.062 0.684 0.921 0.923 0.769 CA 1.243 13 residues pruned to eliminate duplicates Z: 15 20.164 1.936 0.987 0.863 0.929 0.786 CA 1.107 15 residues pruned to eliminate duplicates Z: 26 36.862 2.108 0.917 0.895 1.000 0.800 CA 1.307 26 residues pruned to eliminate duplicates Z: 14 27.957 2.177 1.027 0.920 1.000 0.923 CB 1.238 14 residues pruned to eliminate duplicates Z: 11 26.325 2.040 1.243 0.871 1.000 0.800 CA 1.327 11 residues pruned to eliminate duplicates Z: 16 29.216 2.062 1.016 0.922 1.000 0.800 CB 1.276 Z: 80 49.876 2.091 0.888 0.525 0.949 0.684 CA 1.460 39 residues pruned to eliminate duplicates Z: 10 9.746 1.822 0.835 0.448 0.778 0.333 CA 1.317 10 residues pruned to eliminate duplicates Z: 10 18.643 1.985 0.788 0.870 1.000 0.889 CA 1.278 10 residues pruned to eliminate duplicates Z: 8 8.903 1.896 0.614 0.469 0.857 0.571 CA 1.324 Z: 18 29.025 1.901 1.217 0.918 1.000 0.882 CB 1.177 16 residues pruned to eliminate duplicates Z: 21 28.597 2.061 1.511 0.853 0.900 0.700 CB 1.015 21 residues pruned to eliminate duplicates Z: 25 13.832 1.806 0.686 0.477 0.917 0.708 CB 1.036 Z: 23 34.625 2.111 0.888 0.956 1.000 1.000 CA 1.272 23 residues pruned to eliminate duplicates Z: 6 3.913 1.591 0.300 0.812 1.000 0.800 CA 0.645 6 residues pruned to eliminate duplicates Z: 52 35.559 2.023 0.760 0.593 0.922 0.627 CB 1.389 34 residues pruned to eliminate duplicates Z: 17 45.320 2.247 1.381 0.950 0.938 0.812 CA 1.558 17 residues pruned to eliminate duplicates Z: 12 11.838 1.729 1.002 0.392 0.818 0.455 CA 1.414 10 residues pruned to eliminate duplicates Z: 7 5.868 1.921 0.630 0.897 0.833 0.667 CB 0.657 7 residues pruned to eliminate duplicates Z: 25 28.856 2.030 0.840 0.919 1.000 0.958 CA 1.111 25 residues pruned to eliminate duplicates Z: 21 22.899 2.015 0.632 0.844 1.000 0.900 CA 1.158 21 residues pruned to eliminate duplicates Z: 13 18.107 1.805 1.073 0.806 0.917 0.833 CA 1.167 13 residues pruned to eliminate duplicates Z: 15 24.610 2.004 0.825 0.932 0.929 0.429 CA 1.352 15 residues pruned to eliminate duplicates Z: 83 50.036 2.084 0.879 0.522 0.939 0.720 CB 1.470 83 residues pruned to eliminate duplicates Z: 11 16.430 1.973 0.634 0.851 1.000 0.800 CA 1.192 11 residues pruned to eliminate duplicates Z: 21 27.925 1.976 1.135 0.630 0.900 0.750 CB 1.456 21 residues pruned to eliminate duplicates Z: 9 18.919 2.157 0.569 0.882 1.000 0.875 CA 1.431 9 residues pruned to eliminate duplicates Z: 73 48.767 2.043 1.056 0.593 0.917 0.694 CB 1.365 76 residues pruned to eliminate duplicates Z: 24 18.005 1.823 0.844 0.396 0.913 0.435 CB 1.366 18 residues pruned to eliminate duplicates Z: 19 30.840 2.083 1.082 0.880 0.944 0.944 CA 1.286 19 residues pruned to eliminate duplicates Z: 14 23.503 1.957 0.740 0.922 1.000 0.846 CB 1.346 14 residues pruned to eliminate duplicates Z: 38 32.411 2.056 1.239 0.651 0.865 0.595 CB 1.163 34 residues pruned to eliminate duplicates Z: 98 60.831 2.020 1.143 0.611 0.969 0.598 CB 1.326 64 residues pruned to eliminate duplicates Z: 12 13.382 1.919 0.325 0.891 1.000 0.909 CB 1.141 12 residues pruned to eliminate duplicates Z: 25 34.037 2.077 0.844 0.900 1.000 0.750 CA 1.296 25 residues pruned to eliminate duplicates Z: 13 22.324 2.021 0.998 0.865 1.000 0.583 CB 1.169 13 residues pruned to eliminate duplicates Z: 18 24.431 1.915 0.827 0.825 0.941 0.588 CB 1.359 18 residues pruned to eliminate duplicates Z: 25 35.917 2.131 0.987 0.890 0.958 0.958 CA 1.299 25 residues pruned to eliminate duplicates Z: 93 47.065 1.974 0.781 0.584 0.935 0.772 CB 1.378 70 residues pruned to eliminate duplicates Z: 17 26.141 2.016 0.976 0.868 1.000 0.812 CB 1.200 17 residues pruned to eliminate duplicates Z: 14 18.341 1.798 0.929 0.840 1.000 0.692 CA 1.095 14 residues pruned to eliminate duplicates Z: 14 17.226 1.816 0.874 0.843 0.923 0.846 CA 1.132 14 residues pruned to eliminate duplicates Z: 52 39.166 2.035 0.818 0.571 0.961 0.765 CA 1.441 52 residues pruned to eliminate duplicates Z: 39 38.197 2.115 1.113 0.615 0.947 0.579 CB 1.313 41 residues pruned to eliminate duplicates Z: 16 19.792 1.969 0.657 0.809 0.933 0.467 CA 1.282 16 residues pruned to eliminate duplicates Z: 71 39.485 1.988 0.958 0.537 0.900 0.614 CB 1.299 71 residues pruned to eliminate duplicates Z: 86 52.183 2.085 1.008 0.591 0.918 0.518 CB 1.350 87 residues pruned to eliminate duplicates Z: 94 57.150 2.063 1.035 0.657 0.946 0.656 CB 1.289 94 residues pruned to eliminate duplicates Z: 16 31.441 2.063 1.110 0.938 1.000 0.867 CB 1.297 16 residues pruned to eliminate duplicates Z: 21 27.640 1.976 1.056 0.679 0.950 0.700 CA 1.358 21 residues pruned to eliminate duplicates Z: 9 13.987 1.799 0.713 0.710 0.875 0.750 N 1.515 Z: 15 28.291 2.119 1.215 0.851 1.000 0.714 CB 1.192 15 residues pruned to eliminate duplicates Z: 141 70.011 2.058 0.986 0.618 0.936 0.686 CB 1.385 111 residues pruned to eliminate duplicates Z: 13 22.255 2.048 0.497 0.916 1.000 0.750 CA 1.480 13 residues pruned to eliminate duplicates Z: 12 29.245 2.154 1.123 0.928 1.000 0.545 CB 1.350 12 residues pruned to eliminate duplicates Z: 23 31.361 2.162 0.689 0.939 1.000 0.955 CA 1.272 23 residues pruned to eliminate duplicates Z: 156 67.725 2.040 0.918 0.581 0.923 0.658 CB 1.394 156 residues pruned to eliminate duplicates Z: 89 51.068 2.048 0.948 0.524 0.920 0.705 CB 1.448 89 residues pruned to eliminate duplicates Z: 12 21.355 2.014 0.855 0.863 1.000 0.818 CA 1.265 12 residues pruned to eliminate duplicates Z: 21 25.295 1.972 0.983 0.813 0.900 0.600 CA 1.225 21 residues pruned to eliminate duplicates Z: 13 17.117 1.764 0.766 0.898 1.000 0.833 CA 1.134 13 residues pruned to eliminate duplicates Z: 124 64.258 2.084 0.945 0.561 0.943 0.699 CB 1.429 124 residues pruned to eliminate duplicates Z: 12 17.150 1.788 0.689 0.910 1.000 0.909 CA 1.215 13 residues pruned to eliminate duplicates Z: 13 17.841 1.939 1.091 0.862 1.000 0.750 CB 0.933 13 residues pruned to eliminate duplicates Z: 15 24.246 2.063 0.846 0.931 1.000 0.857 CA 1.189 15 residues pruned to eliminate duplicates Z: 56 41.591 2.033 0.975 0.576 0.927 0.709 CB 1.400 56 residues pruned to eliminate duplicates Z: 46 35.288 2.038 0.840 0.508 0.956 0.711 CA 1.457 46 residues pruned to eliminate duplicates Z: 17 28.864 1.974 1.100 0.882 1.000 0.875 CB 1.259 17 residues pruned to eliminate duplicates Z: 16 28.727 2.056 1.002 0.933 1.000 0.800 CA 1.257 16 residues pruned to eliminate duplicates Z: 16 17.607 2.081 0.355 0.880 0.867 0.867 CA 1.348 16 residues pruned to eliminate duplicates Z: 11 21.457 1.878 0.805 0.911 1.000 0.800 CA 1.418 11 residues pruned to eliminate duplicates Z: 16 27.416 1.958 0.906 0.908 1.000 0.867 CB 1.348 16 residues pruned to eliminate duplicates Z: 7 17.810 2.056 0.848 0.860 1.000 1.000 CA 1.407 7 residues pruned to eliminate duplicates Z: 12 25.213 2.032 1.061 0.871 1.000 0.909 CA 1.325 12 residues pruned to eliminate duplicates Z: 32 28.292 1.994 0.836 0.584 0.935 0.581 CB 1.368 19 residues pruned to eliminate duplicates Z: 10 17.830 2.074 0.804 0.908 1.000 0.889 CA 1.128 10 residues pruned to eliminate duplicates Z: 12 4.843 1.612 0.057 0.391 0.909 0.364 CB 1.058 Z: 29 24.161 1.899 0.894 0.448 0.929 0.571 CA 1.442 29 residues pruned to eliminate duplicates Z: 71 43.036 2.003 1.003 0.601 0.971 0.671 CB 1.199 71 residues pruned to eliminate duplicates Z: 26 25.873 2.099 0.478 0.615 0.960 0.520 CA 1.559 26 residues pruned to eliminate duplicates Z: 118 56.781 2.010 0.947 0.541 0.923 0.581 CB 1.396 118 residues pruned to eliminate duplicates Z: 13 16.890 2.106 0.477 0.884 0.917 0.750 CA 1.236 13 residues pruned to eliminate duplicates Z: 64 41.400 1.991 1.095 0.609 0.873 0.508 CB 1.292 64 residues pruned to eliminate duplicates Z: 16 11.099 1.812 0.638 0.463 0.933 0.667 CB 1.074 16 residues pruned to eliminate duplicates Z: 11 2.972 1.322 0.636 0.412 0.700 0.600 N 0.680 Z: 13 17.227 1.756 0.893 0.903 0.917 0.667 CA 1.163 13 residues pruned to eliminate duplicates Z: 14 22.752 2.051 0.680 0.921 0.923 0.923 CA 1.396 14 residues pruned to eliminate duplicates Z: 47 32.143 1.998 0.789 0.518 0.870 0.478 CB 1.498 47 residues pruned to eliminate duplicates Z: 15 16.795 2.123 0.139 0.910 1.000 0.857 CB 1.316 15 residues pruned to eliminate duplicates Z: 113 61.002 2.047 0.948 0.625 0.920 0.679 CB 1.397 113 residues pruned to eliminate duplicates Z: 26 14.943 1.891 0.676 0.409 0.880 0.600 CB 1.179 20 residues pruned to eliminate duplicates Z: 12 17.945 1.796 0.700 0.909 1.000 0.818 CA 1.258 12 residues pruned to eliminate duplicates Z: 19 44.835 2.158 1.335 0.933 1.000 0.389 CA 1.464 19 residues pruned to eliminate duplicates Z: 63 33.865 1.981 0.854 0.505 0.919 0.597 CB 1.267 63 residues pruned to eliminate duplicates Z: 38 25.722 1.993 0.732 0.531 0.892 0.730 CA 1.332 38 residues pruned to eliminate duplicates Z: 33 26.252 1.985 0.963 0.519 0.875 0.594 CB 1.335 33 residues pruned to eliminate duplicates Z: 31 32.969 2.001 1.058 0.581 0.967 0.733 CB 1.399 32 residues pruned to eliminate duplicates Z: 9 11.771 1.674 0.911 0.647 1.000 0.875 CB 1.134 9 residues pruned to eliminate duplicates Z: 15 19.652 1.922 1.221 0.534 0.929 0.571 CA 1.281 15 residues pruned to eliminate duplicates Z: 6 9.608 1.847 0.499 0.570 1.000 1.000 CA 1.449 Z: 7 3.346 1.434 -0.096 0.437 1.000 0.667 O 1.124 Z: 17 14.720 1.707 0.939 0.774 0.875 0.688 CA 0.997 17 residues pruned to eliminate duplicates Z: 16 28.732 1.977 1.111 0.939 1.000 0.667 CB 1.235 16 residues pruned to eliminate duplicates Z: 15 21.135 1.951 0.894 0.882 1.000 0.857 CA 1.106 15 residues pruned to eliminate duplicates Z: 94 57.412 2.052 1.076 0.645 0.946 0.667 CB 1.290 94 residues pruned to eliminate duplicates Z: 23 17.430 1.865 0.945 0.542 0.864 0.591 CB 1.139 23 residues pruned to eliminate duplicates Z: 18 13.888 1.814 0.932 0.606 0.882 0.765 CB 0.985 Z: 83 57.257 2.056 1.125 0.614 0.939 0.634 CB 1.383 83 residues pruned to eliminate duplicates Z: 12 17.010 1.823 0.646 0.911 1.000 0.909 CA 1.211 12 residues pruned to eliminate duplicates Z: 114 58.006 2.013 0.951 0.584 0.938 0.646 CB 1.366 114 residues pruned to eliminate duplicates Z: 7 10.942 1.839 0.411 0.726 1.000 0.833 O 1.404 6 residues pruned to eliminate duplicates Z: 9 10.346 1.775 0.846 0.778 0.875 0.750 CB 0.998 Z: 24 21.611 1.895 0.779 0.613 0.870 0.565 CA 1.382 24 residues pruned to eliminate duplicates Z: 13 15.136 1.764 0.585 0.902 1.000 0.750 CA 1.114 13 residues pruned to eliminate duplicates Z: 12 17.217 2.045 0.757 0.810 0.909 0.727 CB 1.213 12 residues pruned to eliminate duplicates Z: 16 16.466 1.853 1.044 0.415 0.933 0.667 CA 1.314 16 residues pruned to eliminate duplicates Z: 26 27.123 2.037 0.649 0.894 1.000 0.880 CA 1.159 26 residues pruned to eliminate duplicates Z: 72 48.626 2.082 0.957 0.552 0.944 0.648 CA 1.426 72 residues pruned to eliminate duplicates Z: 16 20.012 1.935 0.596 0.880 0.933 0.667 CA 1.299 16 residues pruned to eliminate duplicates Z: 92 45.437 1.975 0.724 0.596 0.901 0.670 CB 1.417 110 residues pruned to eliminate duplicates Z: 31 18.944 1.767 0.640 0.472 0.867 0.667 CA 1.416 31 residues pruned to eliminate duplicates Z: 9 11.161 1.676 1.033 0.847 0.875 0.500 CA 0.982 9 residues pruned to eliminate duplicates Z: 12 11.511 1.727 0.849 0.402 0.909 0.636 CA 1.325 12 residues pruned to eliminate duplicates Z: 6 2.068 1.342 0.699 0.640 0.800 0.400 CA 0.444 Z: 16 27.740 2.090 0.859 0.881 1.000 0.733 CA 1.334 16 residues pruned to eliminate duplicates Z: 33 16.694 1.779 0.878 0.425 0.875 0.594 CB 1.092 37 residues pruned to eliminate duplicates Z: 19 11.794 1.779 0.701 0.412 0.833 0.500 CB 1.209 19 residues pruned to eliminate duplicates Z: 12 14.978 1.895 0.893 0.778 0.727 0.455 CB 1.354 12 residues pruned to eliminate duplicates Z: 14 16.386 1.851 0.816 0.450 1.000 0.692 CB 1.423 14 residues pruned to eliminate duplicates Z: 22 16.517 1.726 0.519 0.593 0.905 0.667 CB 1.391 22 residues pruned to eliminate duplicates Z: 26 18.225 1.839 1.049 0.550 0.840 0.480 CB 1.097 26 residues pruned to eliminate duplicates Z: 11 7.176 1.837 0.553 0.312 1.000 0.600 CB 0.979 11 residues pruned to eliminate duplicates Z: 13 22.047 1.843 1.106 0.789 0.917 0.583 CA 1.388 13 residues pruned to eliminate duplicates Z: 11 19.593 1.865 0.610 0.912 1.000 0.900 CA 1.461 11 residues pruned to eliminate duplicates Z: 65 39.574 1.973 0.896 0.550 0.922 0.609 CA 1.365 65 residues pruned to eliminate duplicates Z: 12 17.846 1.799 0.760 0.790 1.000 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 11 17.009 2.130 0.580 0.890 1.000 1.000 CB 1.150 11 residues pruned to eliminate duplicates Z: 11 16.492 1.860 0.818 0.771 1.000 0.800 CA 1.213 11 residues pruned to eliminate duplicates Z: 15 31.340 2.134 1.229 0.880 1.000 0.857 CB 1.276 15 residues pruned to eliminate duplicates Z: 12 12.302 1.758 0.974 0.559 0.727 0.636 CB 1.387 12 residues pruned to eliminate duplicates Z: 8 4.902 1.786 -0.386 0.772 1.000 0.714 CB 1.328 Z: 12 27.830 2.023 1.212 0.924 1.000 0.727 CB 1.317 12 residues pruned to eliminate duplicates Z: 17 27.666 1.969 0.998 0.914 1.000 0.812 CB 1.243 17 residues pruned to eliminate duplicates Z: 12 27.189 2.161 0.782 0.933 1.000 0.636 CA 1.485 12 residues pruned to eliminate duplicates Z: 12 17.366 1.826 0.821 0.907 0.909 0.909 CA 1.232 12 residues pruned to eliminate duplicates Z: 7 2.136 1.160 0.385 0.671 0.833 0.833 N 0.557 Z: 12 16.237 1.783 0.683 0.917 1.000 1.000 CA 1.151 12 residues pruned to eliminate duplicates Z: 16 25.789 2.050 1.092 0.896 1.000 0.733 CB 1.113 16 residues pruned to eliminate duplicates Z: 30 19.418 1.776 0.678 0.468 0.862 0.655 CA 1.450 27 residues pruned to eliminate duplicates Z: 14 23.017 2.001 1.282 0.926 0.923 0.385 CB 1.063 14 residues pruned to eliminate duplicates Z: 13 19.229 1.769 0.882 0.914 1.000 0.750 CA 1.179 13 residues pruned to eliminate duplicates Z: 9 4.668 1.687 0.338 0.385 0.750 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 145 67.152 1.999 0.998 0.586 0.938 0.611 CB 1.377 146 residues pruned to eliminate duplicates Z: 26 29.997 2.075 0.755 0.893 0.960 0.840 CA 1.232 26 residues pruned to eliminate duplicates Z: 13 9.513 1.667 1.031 0.578 0.833 0.583 CB 0.903 Z: 12 6.023 1.596 0.601 0.317 0.727 0.364 CA 1.196 9 residues pruned to eliminate duplicates Z: 13 10.718 1.728 0.782 0.505 0.917 0.500 CB 1.091 14 residues pruned to eliminate duplicates Z: 18 14.883 1.880 0.750 0.531 0.882 0.706 CB 1.206 18 residues pruned to eliminate duplicates Z: 43 21.987 1.884 0.736 0.506 0.810 0.548 CB 1.273 43 residues pruned to eliminate duplicates Z: 12 5.251 1.666 0.128 0.357 0.818 0.273 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 22.262 1.945 0.915 0.908 1.000 0.364 CB 1.280 12 residues pruned to eliminate duplicates Z: 14 13.546 2.020 0.564 0.844 0.923 0.692 CA 0.959 14 residues pruned to eliminate duplicates Z: 45 31.962 1.923 0.863 0.566 0.909 0.705 CB 1.389 57 residues pruned to eliminate duplicates Z: 7 8.381 1.653 0.899 0.559 0.833 0.667 O 1.235 Z: 14 25.715 2.003 1.055 0.874 1.000 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 25 26.471 2.048 0.554 0.915 1.000 0.917 CA 1.200 25 residues pruned to eliminate duplicates Z: 100 57.062 2.035 0.918 0.622 0.939 0.737 CB 1.394 100 residues pruned to eliminate duplicates Z: 13 21.789 2.165 0.610 0.890 1.000 1.000 CA 1.298 13 residues pruned to eliminate duplicates Z: 41 32.159 2.029 0.759 0.547 0.950 0.700 CA 1.432 41 residues pruned to eliminate duplicates Z: 11 7.744 1.681 0.696 0.433 0.800 0.300 CB 1.151 Z: 31 32.062 2.041 0.974 0.681 0.933 0.700 CA 1.318 31 residues pruned to eliminate duplicates Z: 26 39.196 2.089 1.087 0.908 1.000 0.800 CA 1.277 26 residues pruned to eliminate duplicates Z: 8 7.863 1.689 0.278 0.581 1.000 0.714 CB 1.274 Z: 10 7.046 1.606 0.828 0.363 0.889 0.556 CB 1.043 Z: 8 10.906 1.923 0.739 0.874 1.000 0.714 CB 0.897 8 residues pruned to eliminate duplicates Z: 23 25.011 2.060 0.720 0.723 0.864 0.682 CB 1.425 23 residues pruned to eliminate duplicates Z: 27 27.527 2.057 0.859 0.594 0.962 0.846 CA 1.342 27 residues pruned to eliminate duplicates Z: 6 2.927 1.212 0.667 0.718 1.000 0.800 CB 0.532 6 residues pruned to eliminate duplicates Z: 43 28.597 1.978 0.885 0.530 0.929 0.667 CB 1.238 49 residues pruned to eliminate duplicates Z: 17 13.712 1.977 0.113 0.908 1.000 0.938 CA 1.106 17 residues pruned to eliminate duplicates Z: 20 21.962 1.866 0.959 0.856 0.842 0.421 CA 1.207 20 residues pruned to eliminate duplicates Z: 10 6.016 1.604 0.180 0.657 0.889 0.778 CB 1.030 Z: 11 17.946 2.165 0.807 0.917 1.000 0.800 CB 1.023 11 residues pruned to eliminate duplicates Z: 12 23.025 2.067 0.959 0.850 1.000 0.818 CB 1.269 12 residues pruned to eliminate duplicates Z: 54 42.664 2.037 1.032 0.624 0.906 0.642 CA 1.391 54 residues pruned to eliminate duplicates Z: 14 19.343 2.032 0.694 0.859 1.000 0.846 CA 1.147 14 residues pruned to eliminate duplicates Z: 10 20.912 2.063 1.214 0.855 0.778 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 11 20.314 1.949 0.941 0.879 1.000 0.700 CA 1.231 11 residues pruned to eliminate duplicates Z: 12 4.324 1.595 0.387 0.586 0.818 0.545 CB 0.663 Z: 44 33.620 2.015 0.937 0.570 0.907 0.581 CA 1.353 44 residues pruned to eliminate duplicates Z: 9 14.284 1.828 0.980 0.611 0.875 0.875 N 1.436 Z: 6 6.953 1.510 0.654 0.810 1.000 0.800 CA 0.950 6 residues pruned to eliminate duplicates Z: 16 9.082 1.748 0.544 0.391 0.800 0.600 CA 1.219 16 residues pruned to eliminate duplicates Z: 105 58.815 2.061 0.859 0.634 0.952 0.712 CA 1.394 105 residues pruned to eliminate duplicates Z: 7 4.016 1.488 0.193 0.249 1.000 0.667 CB 1.233 Z: 69 35.259 1.959 0.863 0.456 0.897 0.676 CB 1.365 69 residues pruned to eliminate duplicates Z: 31 11.661 1.734 0.761 0.412 0.800 0.367 CB 0.956 11 residues pruned to eliminate duplicates Z: 8 2.153 1.462 -0.151 0.457 0.857 0.571 CB 0.798 Z: 6 7.735 1.633 0.595 0.728 1.000 0.800 CA 1.081 Z: 11 14.071 2.038 0.514 0.877 0.900 0.800 CA 1.164 11 residues pruned to eliminate duplicates Z: 59 24.307 1.883 0.789 0.455 0.862 0.517 CB 1.152 90 residues pruned to eliminate duplicates Z: 18 34.775 2.151 1.191 0.943 1.000 0.765 CB 1.239 18 residues pruned to eliminate duplicates Z: 17 15.826 1.922 0.697 0.374 0.938 0.688 CB 1.480 17 residues pruned to eliminate duplicates Z: 6 6.286 1.773 0.370 0.497 1.000 0.800 CB 1.161 Z: 10 9.342 1.771 0.503 0.399 0.889 0.667 N 1.464 10 residues pruned to eliminate duplicates Z: 14 25.318 2.095 1.131 0.884 1.000 0.846 CB 1.136 14 residues pruned to eliminate duplicates Z: 6 3.841 1.561 0.109 0.547 0.800 0.800 N 1.185 Z: 102 55.794 2.060 0.909 0.546 0.950 0.653 CB 1.419 102 residues pruned to eliminate duplicates Z: 8 11.039 1.838 0.897 0.479 0.857 0.714 CA 1.425 8 residues pruned to eliminate duplicates Z: 15 19.051 1.995 0.976 0.461 0.929 0.714 CA 1.448 15 residues pruned to eliminate duplicates Z: 6 6.377 1.839 0.896 0.331 0.800 0.400 CB 1.231 6 residues pruned to eliminate duplicates Z: 6 2.352 1.237 0.522 0.575 0.800 0.600 C 0.650 Z: 27 24.425 1.907 0.937 0.625 0.885 0.615 CB 1.303 27 residues pruned to eliminate duplicates Z: 15 7.663 1.839 0.536 0.389 0.786 0.500 CB 1.038 15 residues pruned to eliminate duplicates Z: 8 5.562 1.469 0.756 0.443 0.857 0.571 CB 1.008 6 residues pruned to eliminate duplicates Z: 33 27.497 1.927 0.988 0.553 0.906 0.688 CB 1.329 41 residues pruned to eliminate duplicates Z: 27 19.787 1.866 0.754 0.521 0.846 0.577 CA 1.372 59 residues pruned to eliminate duplicates Z: 35 35.461 2.067 0.886 0.675 0.971 0.676 CA 1.368 35 residues pruned to eliminate duplicates Z: 21 15.403 1.922 0.718 0.452 0.900 0.500 CB 1.217 21 residues pruned to eliminate duplicates Z: 12 18.495 2.081 0.755 0.922 0.909 0.636 CB 1.181 12 residues pruned to eliminate duplicates Z: 46 36.396 1.971 0.928 0.585 0.933 0.733 CB 1.410 46 residues pruned to eliminate duplicates 8 1.612 1.440 0.025 0.266 1.000 0.286 CB 0.539 ? Z: 14 26.936 2.150 0.938 0.926 1.000 0.769 CB 1.258 14 residues pruned to eliminate duplicates Z: 16 15.009 1.973 0.729 0.478 0.867 0.467 CB 1.340 Z: 109 55.050 2.003 0.894 0.594 0.944 0.713 CB 1.352 109 residues pruned to eliminate duplicates Z: 15 20.396 2.032 0.511 0.897 1.000 0.714 CA 1.271 15 residues pruned to eliminate duplicates Z: 65 40.618 1.989 0.860 0.604 0.969 0.688 CB 1.283 65 residues pruned to eliminate duplicates Z: 49 43.632 2.083 0.939 0.595 0.938 0.833 CA 1.519 49 residues pruned to eliminate duplicates Z: 6 4.569 1.555 0.513 0.633 1.000 0.800 CB 0.767 Z: 8 7.910 1.751 0.665 0.570 0.857 0.571 CB 1.118 10 residues pruned to eliminate duplicates Z: 21 32.289 2.041 1.261 0.881 0.950 0.800 CB 1.192 21 residues pruned to eliminate duplicates Z: 9 10.090 1.613 0.668 0.408 1.000 0.625 O 1.460 9 residues pruned to eliminate duplicates Z: 24 36.486 2.084 1.037 0.913 0.957 0.913 CA 1.326 24 residues pruned to eliminate duplicates Z: 9 13.153 1.724 0.955 0.693 1.000 0.750 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 11.966 1.754 0.869 0.483 0.917 0.500 CB 1.170 13 residues pruned to eliminate duplicates Z: 12 19.075 1.960 0.878 0.634 1.000 0.727 CA 1.378 12 residues pruned to eliminate duplicates 6 1.786 1.438 -0.066 0.300 0.800 0.400 N 0.929 ? Z: 27 14.743 1.901 0.660 0.489 0.846 0.615 CB 1.095 27 residues pruned to eliminate duplicates Z: 22 12.612 1.653 0.957 0.445 0.857 0.524 CB 1.051 Z: 8 7.368 1.664 0.290 0.512 1.000 0.429 O 1.283 8 residues pruned to eliminate duplicates Z: 12 15.490 1.816 0.624 0.919 1.000 1.000 CA 1.116 12 residues pruned to eliminate duplicates Z: 9 4.127 1.649 -0.181 0.647 0.875 0.500 CB 1.076 Z: 27 23.236 1.871 0.964 0.525 0.885 0.577 CB 1.367 16 residues pruned to eliminate duplicates Z: 20 10.536 1.728 0.428 0.535 0.895 0.579 CB 1.058 20 residues pruned to eliminate duplicates Z: 9 5.472 1.588 0.241 0.504 0.750 0.500 CA 1.303 9 residues pruned to eliminate duplicates Z: 23 21.400 1.954 0.627 0.859 0.955 0.773 CA 1.106 23 residues pruned to eliminate duplicates Z: 7 8.509 1.674 0.393 0.838 1.000 0.833 CA 1.113 7 residues pruned to eliminate duplicates Z: 26 27.951 2.051 0.558 0.886 1.000 0.800 CA 1.262 26 residues pruned to eliminate duplicates Z: 7 2.165 1.353 0.224 0.344 0.833 0.667 N 0.759 Z: 6 2.057 1.285 0.290 0.702 0.600 0.400 CB 0.770 Z: 71 43.245 2.019 0.856 0.578 0.929 0.643 CA 1.378 98 residues pruned to eliminate duplicates Z: 10 9.890 1.758 0.670 0.714 0.889 0.556 CA 1.040 10 residues pruned to eliminate duplicates Z: 8 6.104 1.641 0.615 0.619 0.714 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 49 35.756 1.992 0.914 0.605 0.917 0.667 CB 1.336 49 residues pruned to eliminate duplicates Z: 6 4.304 1.654 0.494 0.539 0.600 0.600 CA 1.249 Z: 13 21.654 1.890 0.940 0.879 1.000 0.750 CA 1.237 13 residues pruned to eliminate duplicates Z: 19 38.100 2.143 1.267 0.907 0.944 0.222 CB 1.391 19 residues pruned to eliminate duplicates Z: 41 19.680 1.837 0.785 0.464 0.800 0.575 CB 1.231 41 residues pruned to eliminate duplicates Z: 9 7.364 1.673 0.818 0.656 0.875 0.500 CB 0.846 9 residues pruned to eliminate duplicates Z: 21 22.604 1.985 1.007 0.650 0.850 0.750 CB 1.298 22 residues pruned to eliminate duplicates Z: 7 3.384 1.519 0.567 0.362 0.833 0.333 CB 0.808 Z: 6 3.491 1.586 -0.018 0.630 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 8 4.085 1.761 -0.113 0.568 0.857 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 113 58.501 2.035 1.062 0.588 0.929 0.607 CB 1.304 113 residues pruned to eliminate duplicates Z: 8 4.459 1.260 0.780 0.809 1.000 0.571 C 0.574 Z: 25 16.662 1.827 0.466 0.512 0.917 0.750 CA 1.369 25 residues pruned to eliminate duplicates Z: 9 4.589 1.639 0.778 0.270 1.000 0.750 CB 0.723 Z: 31 19.160 1.906 0.637 0.507 0.867 0.700 CA 1.284 31 residues pruned to eliminate duplicates Z: 6 2.114 1.555 0.234 0.264 0.600 0.200 C 1.075 Z: 14 14.165 1.809 1.035 0.407 0.923 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 8 6.352 1.710 0.558 0.714 0.857 0.714 CB 0.866 Z: 6 2.821 1.223 0.661 0.814 0.800 0.800 N 0.591 Z: 29 15.250 1.898 0.778 0.313 0.821 0.357 CB 1.278 29 residues pruned to eliminate duplicates Z: 102 62.767 2.040 1.137 0.615 0.941 0.574 CB 1.367 102 residues pruned to eliminate duplicates Z: 8 8.933 1.595 1.098 0.580 0.857 0.429 CA 1.089 8 residues pruned to eliminate duplicates Z: 63 42.499 1.964 0.900 0.595 0.935 0.677 CB 1.411 63 residues pruned to eliminate duplicates Z: 29 14.666 1.810 0.588 0.435 0.857 0.571 CB 1.203 29 residues pruned to eliminate duplicates Z: 12 13.870 1.996 0.905 0.868 0.818 0.545 CB 0.982 12 residues pruned to eliminate duplicates Z: 9 3.376 1.386 0.128 0.400 0.875 0.625 CB 0.970 Z: 8 5.530 1.624 0.562 0.768 0.857 0.429 CB 0.758 Z: 34 34.783 2.064 0.932 0.681 0.939 0.818 CA 1.368 34 residues pruned to eliminate duplicates Z: 18 15.160 1.833 0.568 0.397 0.941 0.706 CB 1.515 18 residues pruned to eliminate duplicates Z: 7 2.018 1.463 0.281 0.420 0.500 0.500 N 0.956 Z: 11 11.116 1.755 0.805 0.542 0.800 0.800 CA 1.331 Z: 15 16.369 1.891 0.527 0.796 0.857 0.500 CA 1.363 23 residues pruned to eliminate duplicates Z: 10 2.657 1.332 0.329 0.262 0.667 0.556 CB 0.985 6 1.932 1.483 0.314 0.630 1.000 1.000 CB 0.392 ? Z: 6 2.742 1.474 0.084 0.420 0.800 0.400 CA 1.041 Z: 16 10.755 1.758 0.594 0.545 0.867 0.467 CB 1.094 16 residues pruned to eliminate duplicates Z: 6 2.154 1.392 0.552 0.458 0.600 0.600 CA 0.776 Z: 17 18.226 1.904 0.946 0.462 0.938 0.750 CB 1.363 17 residues pruned to eliminate duplicates Z: 6 4.533 1.198 0.780 0.771 1.000 0.800 CA 0.748 372 residues left after pruning, divided into chains as follows: A: 6 B: 334 C: 10 D: 22 CC for partial structure against native data = 41.81 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.290, Contrast = 0.448, Connect. = 0.658 for dens.mod. cycle 1 = 0.289, Contrast = 0.530, Connect. = 0.694 for dens.mod. cycle 2 = 0.287, Contrast = 0.638, Connect. = 0.733 for dens.mod. cycle 3 = 0.284, Contrast = 0.660, Connect. = 0.738 for dens.mod. cycle 4 = 0.284, Contrast = 0.675, Connect. = 0.742 for dens.mod. cycle 5 = 0.284, Contrast = 0.681, Connect. = 0.744 for dens.mod. cycle 6 = 0.284, Contrast = 0.685, Connect. = 0.746 for dens.mod. cycle 7 = 0.284, Contrast = 0.687, Connect. = 0.747 for dens.mod. cycle 8 = 0.284, Contrast = 0.688, Connect. = 0.748 for dens.mod. cycle 9 = 0.284, Contrast = 0.687, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2407 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 466 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 25.558 2.085 1.076 0.886 1.000 0.867 CB 1.100 B: 15 26.042 2.164 1.071 0.897 1.000 0.714 CB 1.112 16 residues pruned to eliminate duplicates C: 9 31.594 2.224 1.209 0.925 1.000 0.750 CA 1.596 D: 15 32.945 2.215 1.109 0.904 1.000 0.571 CB 1.343 15 residues pruned to eliminate duplicates E: 26 35.888 2.144 0.994 0.883 0.880 0.600 CA 1.379 F: 23 45.197 2.189 1.195 0.936 1.000 0.591 CA 1.397 26 residues pruned to eliminate duplicates G: 23 33.516 2.191 0.915 0.917 1.000 0.818 CA 1.201 23 residues pruned to eliminate duplicates H: 21 12.486 1.746 0.715 0.360 0.850 0.450 CA 1.276 I: 13 21.365 2.127 0.690 0.896 1.000 0.833 CA 1.229 J: 10 26.315 2.141 1.180 0.888 1.000 0.889 CA 1.354 9 residues pruned to eliminate duplicates K: 15 17.298 1.943 0.522 0.876 1.000 0.857 CA 1.136 14 residues pruned to eliminate duplicates L: 12 21.915 2.088 0.693 0.904 1.000 0.727 CA 1.332 M: 25 51.032 2.166 1.337 0.913 1.000 0.708 CA 1.456 23 residues pruned to eliminate duplicates N: 8 10.296 1.990 0.468 0.600 0.857 0.571 CB 1.414 8 residues pruned to eliminate duplicates O: 51 39.851 2.068 0.962 0.563 0.920 0.600 CB 1.420 P: 20 29.480 2.117 0.863 0.884 1.000 0.842 CA 1.239 20 residues pruned to eliminate duplicates Q: 12 28.602 2.194 0.784 0.911 1.000 0.909 CA 1.561 12 residues pruned to eliminate duplicates R: 26 42.923 2.141 1.219 0.893 0.920 0.640 CA 1.409 26 residues pruned to eliminate duplicates S: 11 19.768 1.998 1.058 0.816 0.900 0.800 CA 1.284 11 residues pruned to eliminate duplicates T: 11 16.135 2.187 0.342 0.910 1.000 0.900 CB 1.233 U: 26 36.940 2.124 0.948 0.864 1.000 0.640 CA 1.309 26 residues pruned to eliminate duplicates V: 11 21.263 2.029 0.703 0.899 1.000 0.800 CA 1.391 W: 25 35.540 2.134 1.017 0.903 0.958 0.792 CA 1.254 25 residues pruned to eliminate duplicates X: 20 38.960 2.086 1.290 0.938 1.000 0.579 CB 1.301 Y: 15 26.496 1.976 0.880 0.870 1.000 0.857 CA 1.391 14 residues pruned to eliminate duplicates Z: 13 21.213 1.957 0.807 0.805 1.000 0.750 CA 1.328 11 residues pruned to eliminate duplicates Z: 20 36.730 2.142 1.221 0.897 0.947 0.579 CA 1.338 20 residues pruned to eliminate duplicates Z: 10 18.057 2.024 0.724 0.872 1.000 0.778 CA 1.257 10 residues pruned to eliminate duplicates Z: 26 43.455 2.146 1.143 0.890 1.000 0.680 CA 1.359 26 residues pruned to eliminate duplicates Z: 9 24.557 2.120 0.945 0.897 1.000 0.875 CA 1.507 9 residues pruned to eliminate duplicates Z: 19 41.954 2.261 1.217 0.908 0.944 0.833 CA 1.484 19 residues pruned to eliminate duplicates Z: 145 59.601 2.031 0.833 0.560 0.910 0.674 CB 1.384 68 residues pruned to eliminate duplicates Z: 10 29.352 2.182 1.169 0.921 1.000 0.778 CA 1.455 10 residues pruned to eliminate duplicates Z: 21 28.228 1.919 1.213 0.855 0.900 0.350 CB 1.219 21 residues pruned to eliminate duplicates Z: 12 18.027 1.964 1.073 0.800 0.909 0.727 CB 1.129 12 residues pruned to eliminate duplicates Z: 20 37.791 2.106 1.137 0.941 1.000 0.737 CB 1.337 20 residues pruned to eliminate duplicates Z: 20 24.632 2.060 0.620 0.914 1.000 0.895 CA 1.198 20 residues pruned to eliminate duplicates Z: 8 11.701 1.610 0.950 0.827 1.000 0.429 CA 1.061 8 residues pruned to eliminate duplicates Z: 15 30.384 2.088 1.059 0.933 1.000 0.643 CB 1.319 15 residues pruned to eliminate duplicates Z: 25 36.180 2.169 0.933 0.904 1.000 0.917 CA 1.254 25 residues pruned to eliminate duplicates Z: 15 11.983 1.782 0.740 0.385 0.857 0.500 CA 1.361 15 residues pruned to eliminate duplicates Z: 85 53.891 2.114 0.904 0.586 0.964 0.679 CB 1.395 85 residues pruned to eliminate duplicates Z: 26 43.340 2.126 1.153 0.890 1.000 0.520 CA 1.362 26 residues pruned to eliminate duplicates Z: 21 31.166 2.096 1.025 0.900 0.900 0.850 CB 1.303 21 residues pruned to eliminate duplicates Z: 25 43.505 2.137 1.182 0.895 0.958 0.500 CA 1.424 25 residues pruned to eliminate duplicates Z: 15 24.598 1.959 0.856 0.884 1.000 0.857 CA 1.306 15 residues pruned to eliminate duplicates Z: 12 18.238 1.934 0.760 0.831 0.909 0.727 CA 1.335 12 residues pruned to eliminate duplicates Z: 32 26.846 2.007 1.042 0.513 0.935 0.516 CB 1.242 12 residues pruned to eliminate duplicates Z: 15 17.946 1.986 0.478 0.867 1.000 0.714 CA 1.195 15 residues pruned to eliminate duplicates Z: 62 36.439 1.984 0.753 0.598 0.934 0.738 CB 1.307 61 residues pruned to eliminate duplicates Z: 20 36.192 2.141 1.128 0.898 0.947 0.789 CB 1.377 20 residues pruned to eliminate duplicates Z: 88 63.152 2.102 0.990 0.686 0.977 0.609 CB 1.397 61 residues pruned to eliminate duplicates Z: 13 20.773 1.959 0.786 0.902 1.000 0.917 CA 1.223 13 residues pruned to eliminate duplicates Z: 9 23.634 2.175 0.858 0.907 1.000 1.000 CA 1.469 9 residues pruned to eliminate duplicates Z: 20 47.411 2.230 1.424 0.917 1.000 0.526 CA 1.420 20 residues pruned to eliminate duplicates Z: 72 45.638 2.102 0.731 0.575 0.958 0.817 CB 1.445 72 residues pruned to eliminate duplicates Z: 97 57.743 2.068 0.964 0.618 0.958 0.625 CB 1.354 98 residues pruned to eliminate duplicates Z: 87 51.659 2.123 0.826 0.582 0.930 0.628 CB 1.428 87 residues pruned to eliminate duplicates Z: 41 24.881 1.970 0.663 0.560 0.850 0.575 CA 1.332 41 residues pruned to eliminate duplicates Z: 15 18.868 2.031 0.462 0.865 0.929 0.714 CA 1.340 15 residues pruned to eliminate duplicates Z: 20 41.457 2.087 1.417 0.941 1.000 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 20 25.362 2.061 0.714 0.936 1.000 0.947 CA 1.147 20 residues pruned to eliminate duplicates Z: 9 26.345 2.220 0.939 0.910 1.000 0.750 CA 1.534 9 residues pruned to eliminate duplicates Z: 14 17.725 1.813 0.830 0.836 1.000 0.769 CA 1.109 14 residues pruned to eliminate duplicates Z: 20 27.474 2.051 0.784 0.734 0.947 0.842 CB 1.474 20 residues pruned to eliminate duplicates Z: 13 17.489 1.934 0.683 0.854 1.000 0.833 CA 1.146 13 residues pruned to eliminate duplicates Z: 13 21.131 1.921 0.993 0.874 1.000 0.833 CA 1.159 13 residues pruned to eliminate duplicates Z: 26 35.820 2.148 0.932 0.853 1.000 0.800 CA 1.276 26 residues pruned to eliminate duplicates Z: 20 27.183 2.034 0.925 0.872 0.895 0.684 CA 1.298 20 residues pruned to eliminate duplicates Z: 16 25.386 2.094 0.879 0.887 1.000 0.800 CA 1.201 16 residues pruned to eliminate duplicates Z: 16 19.239 1.923 1.013 0.488 0.867 0.467 CA 1.499 16 residues pruned to eliminate duplicates Z: 13 21.562 2.098 0.931 0.833 0.833 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 16 17.391 2.064 0.310 0.826 1.000 0.667 CA 1.252 16 residues pruned to eliminate duplicates Z: 34 32.187 2.035 0.865 0.640 0.909 0.667 CB 1.424 34 residues pruned to eliminate duplicates Z: 11 20.274 2.069 0.725 0.832 1.000 1.000 CB 1.348 11 residues pruned to eliminate duplicates Z: 63 39.084 2.003 0.806 0.521 0.952 0.645 CB 1.412 63 residues pruned to eliminate duplicates Z: 10 18.019 2.141 0.953 0.909 0.889 0.889 CA 1.147 10 residues pruned to eliminate duplicates Z: 12 27.516 2.197 0.958 0.918 0.909 0.909 CB 1.496 12 residues pruned to eliminate duplicates Z: 50 30.253 1.996 0.838 0.549 0.898 0.653 CB 1.250 81 residues pruned to eliminate duplicates Z: 15 22.478 2.026 0.781 0.872 1.000 0.786 CA 1.213 15 residues pruned to eliminate duplicates Z: 21 25.908 2.088 0.700 0.912 0.950 0.900 CA 1.216 21 residues pruned to eliminate duplicates Z: 22 26.087 2.026 0.760 0.886 1.000 0.905 CA 1.152 22 residues pruned to eliminate duplicates Z: 12 20.440 1.852 0.903 0.832 0.909 0.727 CB 1.444 Z: 25 30.843 2.151 0.695 0.879 1.000 0.833 CA 1.252 25 residues pruned to eliminate duplicates Z: 12 19.805 1.779 0.837 0.887 1.000 0.727 CB 1.317 12 residues pruned to eliminate duplicates Z: 21 23.978 1.904 0.981 0.816 0.900 0.600 CA 1.201 21 residues pruned to eliminate duplicates Z: 44 30.143 2.022 0.845 0.482 0.907 0.744 CB 1.383 44 residues pruned to eliminate duplicates Z: 8 4.862 1.703 0.164 0.648 0.714 0.429 CB 1.130 Z: 17 16.031 1.844 0.734 0.572 0.938 0.625 CB 1.248 17 residues pruned to eliminate duplicates Z: 101 62.457 2.046 1.062 0.630 0.960 0.620 CB 1.364 87 residues pruned to eliminate duplicates Z: 43 23.336 2.020 0.764 0.437 0.833 0.619 CB 1.295 43 residues pruned to eliminate duplicates Z: 12 18.222 2.009 0.679 0.895 1.000 0.909 CA 1.168 12 residues pruned to eliminate duplicates Z: 71 45.972 2.131 0.821 0.580 0.914 0.671 CB 1.435 71 residues pruned to eliminate duplicates Z: 13 18.739 2.058 0.460 0.916 1.000 0.833 CA 1.272 13 residues pruned to eliminate duplicates Z: 12 19.646 2.051 0.548 0.895 1.000 1.000 CA 1.337 12 residues pruned to eliminate duplicates Z: 17 18.224 2.065 0.365 0.879 1.000 1.000 CA 1.172 17 residues pruned to eliminate duplicates Z: 17 26.837 1.984 0.877 0.877 1.000 0.812 CB 1.309 17 residues pruned to eliminate duplicates Z: 13 14.052 1.753 0.596 0.860 0.917 0.833 CA 1.164 13 residues pruned to eliminate duplicates Z: 12 20.167 1.863 0.674 0.872 1.000 0.909 CA 1.421 12 residues pruned to eliminate duplicates Z: 8 6.700 1.744 0.321 0.622 0.857 0.714 CB 1.143 Z: 16 12.132 1.838 0.763 0.416 0.867 0.533 CB 1.217 17 residues pruned to eliminate duplicates Z: 8 11.657 1.897 0.715 0.764 0.857 0.714 CA 1.250 Z: 84 42.685 2.070 0.768 0.511 0.880 0.711 CA 1.439 84 residues pruned to eliminate duplicates Z: 12 17.907 2.002 0.914 0.600 1.000 0.727 CB 1.281 12 residues pruned to eliminate duplicates Z: 10 21.218 2.137 0.785 0.913 1.000 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 16 27.317 1.978 1.087 0.902 0.933 0.867 CA 1.306 16 residues pruned to eliminate duplicates Z: 15 19.817 1.984 0.623 0.888 0.929 0.929 CA 1.276 15 residues pruned to eliminate duplicates Z: 62 32.686 1.931 0.637 0.580 0.934 0.656 CA 1.311 62 residues pruned to eliminate duplicates Z: 11 29.618 2.229 1.300 0.885 0.900 0.500 CA 1.466 11 residues pruned to eliminate duplicates Z: 15 18.646 1.995 0.730 0.879 0.929 0.857 CA 1.128 15 residues pruned to eliminate duplicates Z: 16 18.668 1.961 0.598 0.880 0.933 0.800 CA 1.194 16 residues pruned to eliminate duplicates Z: 14 12.075 1.776 0.291 0.870 1.000 0.923 CA 1.066 14 residues pruned to eliminate duplicates Z: 11 11.154 1.861 0.945 0.421 0.700 0.600 CA 1.511 11 residues pruned to eliminate duplicates Z: 48 38.155 1.988 1.036 0.608 0.915 0.489 CB 1.357 48 residues pruned to eliminate duplicates Z: 14 18.846 1.836 0.817 0.865 0.923 0.692 CB 1.243 14 residues pruned to eliminate duplicates Z: 7 16.560 2.086 0.737 0.880 1.000 0.833 CA 1.352 7 residues pruned to eliminate duplicates Z: 43 45.050 2.109 1.182 0.649 0.929 0.833 CB 1.416 43 residues pruned to eliminate duplicates Z: 14 6.217 1.611 0.792 0.366 0.692 0.462 CB 0.996 Z: 11 18.635 2.170 0.874 0.879 1.000 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 15 19.693 2.053 1.049 0.479 0.929 0.643 CA 1.375 15 residues pruned to eliminate duplicates Z: 9 8.708 1.743 0.491 0.601 0.875 0.625 CB 1.229 8 residues pruned to eliminate duplicates Z: 101 62.766 2.060 1.008 0.638 0.940 0.660 CB 1.419 101 residues pruned to eliminate duplicates Z: 10 20.818 2.127 0.955 0.920 1.000 0.778 CA 1.175 10 residues pruned to eliminate duplicates Z: 11 18.364 2.185 0.430 0.909 1.000 0.800 CA 1.319 11 residues pruned to eliminate duplicates Z: 100 49.896 2.019 0.979 0.619 0.879 0.495 CB 1.276 100 residues pruned to eliminate duplicates Z: 19 22.053 2.087 0.503 0.884 1.000 0.944 CA 1.198 19 residues pruned to eliminate duplicates Z: 14 20.961 2.079 0.851 0.838 1.000 0.692 CA 1.129 14 residues pruned to eliminate duplicates Z: 30 28.672 2.040 0.684 0.665 0.897 0.724 CA 1.484 30 residues pruned to eliminate duplicates Z: 78 45.179 2.064 0.884 0.539 0.922 0.584 CA 1.382 76 residues pruned to eliminate duplicates Z: 14 25.229 2.239 0.725 0.912 1.000 0.769 CB 1.284 14 residues pruned to eliminate duplicates Z: 16 19.894 1.937 0.920 0.883 0.933 0.667 CB 1.069 16 residues pruned to eliminate duplicates Z: 26 22.366 1.965 0.715 0.639 0.880 0.680 CB 1.325 26 residues pruned to eliminate duplicates Z: 40 29.613 1.990 0.801 0.566 0.897 0.641 CB 1.383 40 residues pruned to eliminate duplicates Z: 22 33.147 1.994 1.230 0.867 0.952 0.810 CA 1.250 22 residues pruned to eliminate duplicates Z: 15 25.894 1.955 1.004 0.878 1.000 0.357 CB 1.282 15 residues pruned to eliminate duplicates Z: 11 9.337 1.745 0.538 0.512 0.900 0.700 CB 1.208 Z: 45 25.950 1.997 0.661 0.508 0.909 0.386 CB 1.288 45 residues pruned to eliminate duplicates Z: 20 34.431 2.090 0.978 0.930 1.000 0.684 CA 1.336 20 residues pruned to eliminate duplicates Z: 62 35.217 2.039 0.732 0.566 0.951 0.656 CB 1.259 62 residues pruned to eliminate duplicates Z: 10 15.682 2.012 0.569 0.856 1.000 1.000 CA 1.221 8 residues pruned to eliminate duplicates Z: 9 23.561 2.258 0.821 0.919 1.000 1.000 CA 1.428 9 residues pruned to eliminate duplicates Z: 97 58.762 2.085 0.927 0.648 0.927 0.583 CB 1.402 97 residues pruned to eliminate duplicates Z: 20 36.113 2.119 1.064 0.905 0.947 0.632 CB 1.424 20 residues pruned to eliminate duplicates Z: 13 10.535 1.834 0.779 0.390 0.833 0.500 CB 1.257 14 residues pruned to eliminate duplicates Z: 18 15.464 1.893 0.549 0.446 0.941 0.706 CB 1.437 14 residues pruned to eliminate duplicates Z: 17 22.328 1.957 0.644 0.865 1.000 0.812 CA 1.271 17 residues pruned to eliminate duplicates Z: 82 45.927 2.086 0.795 0.559 0.889 0.691 CB 1.448 82 residues pruned to eliminate duplicates Z: 13 19.055 2.067 0.856 0.421 1.000 0.667 CB 1.556 13 residues pruned to eliminate duplicates Z: 13 13.442 1.745 0.509 0.847 1.000 0.750 CA 1.094 13 residues pruned to eliminate duplicates Z: 79 55.295 2.072 1.053 0.643 0.949 0.590 CB 1.358 79 residues pruned to eliminate duplicates Z: 9 6.183 1.563 0.542 0.328 1.000 0.625 CA 1.095 Z: 7 7.417 1.670 0.622 0.728 1.000 1.000 CB 0.911 Z: 18 21.915 1.992 0.755 0.873 1.000 1.000 CA 1.108 18 residues pruned to eliminate duplicates Z: 15 18.936 1.959 0.681 0.860 0.929 0.786 CA 1.217 15 residues pruned to eliminate duplicates Z: 24 10.580 1.790 0.605 0.416 0.783 0.522 CB 1.071 Z: 13 18.639 1.756 0.743 0.896 1.000 0.833 CA 1.259 13 residues pruned to eliminate duplicates Z: 16 29.705 2.000 1.246 0.938 1.000 0.733 CA 1.187 16 residues pruned to eliminate duplicates Z: 6 12.246 1.749 1.049 0.781 1.000 0.600 CA 1.193 6 residues pruned to eliminate duplicates Z: 13 5.158 1.653 0.559 0.455 0.833 0.667 CB 0.726 13 residues pruned to eliminate duplicates Z: 11 20.367 2.082 1.019 0.867 0.900 0.900 CA 1.245 11 residues pruned to eliminate duplicates Z: 20 15.268 1.916 0.770 0.493 0.895 0.474 CB 1.162 20 residues pruned to eliminate duplicates Z: 15 16.187 1.630 0.849 0.821 0.929 0.714 CA 1.171 15 residues pruned to eliminate duplicates Z: 14 27.502 2.031 1.055 0.937 1.000 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 18.176 1.999 0.444 0.880 1.000 0.857 CA 1.219 15 residues pruned to eliminate duplicates Z: 39 20.622 1.871 0.788 0.500 0.868 0.579 CB 1.151 39 residues pruned to eliminate duplicates Z: 12 14.255 1.817 0.458 0.905 1.000 0.909 CA 1.155 12 residues pruned to eliminate duplicates Z: 28 15.397 1.877 0.704 0.380 0.852 0.519 CB 1.236 29 residues pruned to eliminate duplicates Z: 67 34.996 1.980 0.958 0.512 0.894 0.515 CB 1.229 67 residues pruned to eliminate duplicates Z: 14 15.384 1.893 0.741 0.478 1.000 0.692 CA 1.323 14 residues pruned to eliminate duplicates Z: 15 14.577 2.046 0.510 0.461 1.000 0.643 CA 1.312 15 residues pruned to eliminate duplicates Z: 7 7.441 1.901 0.989 0.537 0.667 0.667 CB 1.161 Z: 12 15.908 2.073 0.944 0.832 0.909 0.545 CB 0.984 12 residues pruned to eliminate duplicates Z: 15 9.664 1.653 0.822 0.411 0.857 0.500 CB 1.098 Z: 46 29.852 1.992 0.791 0.559 0.889 0.667 CB 1.325 46 residues pruned to eliminate duplicates Z: 57 26.105 1.899 0.588 0.508 0.875 0.643 CB 1.311 45 residues pruned to eliminate duplicates Z: 113 55.637 2.093 0.783 0.569 0.938 0.661 CB 1.406 113 residues pruned to eliminate duplicates Z: 13 20.560 1.719 0.851 0.909 1.000 0.833 CA 1.324 12 residues pruned to eliminate duplicates Z: 33 26.750 1.983 0.833 0.607 0.906 0.688 CB 1.297 33 residues pruned to eliminate duplicates Z: 31 18.084 1.770 0.569 0.475 0.833 0.633 CA 1.462 31 residues pruned to eliminate duplicates Z: 52 28.115 1.994 0.766 0.542 0.863 0.608 CB 1.244 52 residues pruned to eliminate duplicates Z: 26 28.453 2.110 0.668 0.868 1.000 0.920 CA 1.182 26 residues pruned to eliminate duplicates Z: 12 19.926 1.809 0.787 0.883 1.000 0.818 CB 1.343 13 residues pruned to eliminate duplicates Z: 6 6.019 1.494 0.740 0.729 1.000 0.600 CB 0.843 Z: 10 6.844 1.699 0.693 0.625 0.667 0.556 CA 1.057 10 residues pruned to eliminate duplicates Z: 8 8.611 1.641 0.684 0.583 0.857 0.571 CA 1.269 Z: 8 4.274 1.562 0.255 0.660 0.714 0.571 CB 0.994 Z: 96 49.310 2.054 0.871 0.594 0.916 0.611 CB 1.315 96 residues pruned to eliminate duplicates Z: 22 16.330 1.976 0.612 0.565 0.952 0.571 CB 1.103 22 residues pruned to eliminate duplicates Z: 6 5.951 1.752 0.014 0.763 1.000 1.000 CB 1.186 Z: 15 15.421 1.779 0.749 0.778 0.929 0.786 CA 1.116 15 residues pruned to eliminate duplicates Z: 16 15.047 1.899 0.844 0.395 0.867 0.600 CB 1.431 16 residues pruned to eliminate duplicates Z: 77 41.867 2.018 0.889 0.557 0.908 0.697 CB 1.314 77 residues pruned to eliminate duplicates Z: 10 9.729 1.623 1.164 0.527 0.889 0.556 N 1.012 8 residues pruned to eliminate duplicates Z: 12 6.028 1.291 0.764 0.613 0.818 0.273 CA 0.876 Z: 13 6.973 1.777 0.792 0.197 0.750 0.583 CB 1.210 13 residues pruned to eliminate duplicates Z: 62 34.902 1.956 0.733 0.545 0.918 0.623 CB 1.375 62 residues pruned to eliminate duplicates Z: 25 16.808 1.793 0.718 0.435 0.875 0.500 CB 1.362 25 residues pruned to eliminate duplicates Z: 142 61.960 2.002 0.896 0.553 0.943 0.589 CB 1.384 140 residues pruned to eliminate duplicates Z: 25 17.325 1.819 0.887 0.512 0.875 0.500 CB 1.163 25 residues pruned to eliminate duplicates Z: 12 20.022 1.919 0.831 0.868 1.000 0.727 CA 1.255 12 residues pruned to eliminate duplicates Z: 125 56.797 2.028 0.765 0.595 0.903 0.702 CB 1.441 124 residues pruned to eliminate duplicates Z: 10 10.982 1.740 0.895 0.536 0.889 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 8 8.414 1.602 1.099 0.487 0.857 0.429 CB 1.119 Z: 8 5.939 1.779 -0.064 0.718 1.000 0.571 CB 1.107 Z: 113 60.435 2.057 1.022 0.612 0.911 0.482 CB 1.356 113 residues pruned to eliminate duplicates Z: 11 9.008 1.736 1.010 0.439 0.900 0.400 CB 0.966 7 residues pruned to eliminate duplicates Z: 83 48.685 2.068 0.827 0.547 0.927 0.732 CB 1.467 83 residues pruned to eliminate duplicates Z: 13 14.306 1.982 0.319 0.845 1.000 0.917 CB 1.174 13 residues pruned to eliminate duplicates Z: 22 13.728 1.794 0.323 0.556 0.857 0.667 CB 1.395 21 residues pruned to eliminate duplicates Z: 19 11.691 1.825 0.598 0.418 0.833 0.444 CB 1.236 15 residues pruned to eliminate duplicates Z: 11 13.368 1.873 0.455 0.833 1.000 0.700 CA 1.164 11 residues pruned to eliminate duplicates Z: 9 6.507 1.708 -0.046 0.724 0.875 0.375 CB 1.318 9 residues pruned to eliminate duplicates Z: 109 47.219 1.986 0.845 0.554 0.880 0.528 CB 1.338 109 residues pruned to eliminate duplicates Z: 34 22.334 1.967 0.829 0.556 0.879 0.515 CA 1.165 34 residues pruned to eliminate duplicates Z: 26 11.833 1.783 0.461 0.370 0.840 0.520 CB 1.243 26 residues pruned to eliminate duplicates Z: 13 15.826 1.795 0.584 0.882 1.000 0.833 CA 1.162 15 residues pruned to eliminate duplicates Z: 8 13.587 1.700 0.756 0.835 1.000 0.857 CA 1.288 9 residues pruned to eliminate duplicates Z: 18 15.380 1.962 0.385 0.860 1.000 0.882 CA 1.010 18 residues pruned to eliminate duplicates Z: 6 4.975 1.622 0.222 0.659 0.800 0.800 O 1.211 6 residues pruned to eliminate duplicates Z: 53 31.915 2.063 0.763 0.413 0.923 0.654 CB 1.445 53 residues pruned to eliminate duplicates Z: 21 31.690 2.018 1.111 0.895 1.000 0.600 CB 1.192 21 residues pruned to eliminate duplicates Z: 38 21.993 1.978 0.470 0.576 0.919 0.568 CB 1.257 38 residues pruned to eliminate duplicates Z: 15 8.779 1.713 0.743 0.517 0.786 0.571 CB 0.984 15 residues pruned to eliminate duplicates Z: 15 18.254 2.041 0.924 0.482 0.929 0.643 CA 1.363 15 residues pruned to eliminate duplicates Z: 8 2.727 1.688 -0.099 0.454 0.857 0.429 CB 0.829 8 residues pruned to eliminate duplicates Z: 36 34.514 2.064 0.905 0.639 0.943 0.629 CA 1.382 36 residues pruned to eliminate duplicates Z: 8 8.965 1.811 0.376 0.830 1.000 0.857 CA 1.022 8 residues pruned to eliminate duplicates Z: 13 26.207 2.172 0.695 0.930 1.000 0.917 CA 1.437 13 residues pruned to eliminate duplicates Z: 40 31.388 2.039 0.817 0.516 0.923 0.692 CB 1.446 40 residues pruned to eliminate duplicates Z: 25 25.845 2.115 0.533 0.919 0.958 0.958 CA 1.197 25 residues pruned to eliminate duplicates Z: 12 5.787 1.573 0.675 0.398 0.727 0.455 CB 1.014 12 residues pruned to eliminate duplicates Z: 14 19.582 2.062 0.639 0.911 1.000 0.923 CA 1.139 14 residues pruned to eliminate duplicates Z: 27 33.819 2.067 0.928 0.857 1.000 0.846 CA 1.226 27 residues pruned to eliminate duplicates Z: 7 4.001 1.650 0.354 0.622 1.000 0.833 CB 0.652 Z: 15 21.575 1.951 0.969 0.853 0.857 0.571 CA 1.294 15 residues pruned to eliminate duplicates Z: 126 58.390 2.019 0.925 0.575 0.912 0.616 CB 1.371 126 residues pruned to eliminate duplicates Z: 8 2.137 1.456 -0.150 0.298 0.857 0.286 CB 0.954 Z: 57 34.952 2.037 0.838 0.594 0.929 0.643 CB 1.228 57 residues pruned to eliminate duplicates Z: 7 3.101 1.582 -0.113 0.664 0.833 0.667 CB 0.931 Z: 6 3.313 1.503 0.265 0.471 0.800 0.600 N 1.003 Z: 11 18.260 2.201 0.424 0.918 0.900 0.800 CA 1.444 11 residues pruned to eliminate duplicates Z: 12 22.424 1.895 0.844 0.875 1.000 0.818 CA 1.407 12 residues pruned to eliminate duplicates Z: 13 16.467 2.058 0.785 0.464 0.917 0.833 CA 1.464 13 residues pruned to eliminate duplicates Z: 22 13.121 1.725 0.520 0.595 0.810 0.762 CA 1.232 22 residues pruned to eliminate duplicates Z: 55 28.608 1.897 0.650 0.552 0.926 0.648 CB 1.276 55 residues pruned to eliminate duplicates Z: 14 8.846 1.627 0.824 0.449 0.846 0.462 CB 1.030 14 residues pruned to eliminate duplicates Z: 7 5.850 1.572 0.547 0.732 0.833 0.833 N 0.956 7 residues pruned to eliminate duplicates Z: 7 2.494 1.303 1.140 0.234 0.667 0.667 CB 0.747 Z: 10 9.454 1.802 0.450 0.905 1.000 0.889 CB 0.858 10 residues pruned to eliminate duplicates Z: 6 3.616 1.596 -0.061 0.424 1.000 0.400 CA 1.167 Z: 7 4.111 1.668 -0.062 0.575 0.833 0.833 C 1.197 Z: 10 19.398 1.881 0.615 0.892 1.000 0.889 CA 1.529 10 residues pruned to eliminate duplicates Z: 9 3.744 1.339 0.529 0.354 0.875 0.500 N 0.866 Z: 13 4.357 1.586 0.569 0.443 0.667 0.417 CB 0.804 Z: 7 2.753 1.392 0.442 0.235 0.667 0.333 N 1.142 Z: 27 16.455 1.874 0.659 0.407 0.846 0.500 CB 1.352 27 residues pruned to eliminate duplicates Z: 60 40.905 2.065 0.804 0.652 0.949 0.729 CB 1.307 60 residues pruned to eliminate duplicates Z: 17 24.340 1.963 0.948 0.871 0.938 0.688 CB 1.238 17 residues pruned to eliminate duplicates Z: 19 16.030 1.800 0.928 0.522 0.833 0.444 CA 1.278 34 residues pruned to eliminate duplicates Z: 10 12.768 2.051 0.421 0.811 1.000 0.778 CA 1.114 10 residues pruned to eliminate duplicates Z: 9 3.761 1.210 0.286 0.683 0.875 0.500 CB 0.825 Z: 6 4.280 1.479 0.662 0.519 0.800 0.600 CB 0.955 Z: 10 6.202 1.533 0.355 0.458 0.889 0.667 N 1.169 6 residues pruned to eliminate duplicates Z: 13 12.301 1.697 0.834 0.549 0.833 0.667 N 1.306 Z: 7 3.596 1.710 -0.198 0.509 0.833 0.333 CB 1.273 Z: 8 5.607 1.623 0.590 0.558 0.714 0.429 CA 1.086 Z: 6 4.069 1.413 0.701 0.369 1.000 0.600 CB 0.871 Z: 6 5.089 1.343 0.858 0.762 1.000 0.600 CB 0.723 Z: 26 27.840 2.127 0.622 0.879 1.000 0.800 CA 1.170 26 residues pruned to eliminate duplicates Z: 10 4.394 1.589 0.467 0.445 0.778 0.556 CB 0.855 Z: 36 13.804 1.843 0.586 0.399 0.800 0.457 CB 1.110 36 residues pruned to eliminate duplicates Z: 24 7.205 1.707 0.380 0.263 0.783 0.478 CB 1.068 24 residues pruned to eliminate duplicates Z: 15 10.807 1.632 0.844 0.430 0.857 0.357 CB 1.204 15 residues pruned to eliminate duplicates Z: 7 2.003 1.686 0.854 0.347 1.000 0.833 CB 0.309 Z: 33 18.187 1.942 0.728 0.486 0.812 0.594 CB 1.196 33 residues pruned to eliminate duplicates Z: 10 14.059 1.790 0.807 0.577 1.000 0.778 CA 1.345 12 residues pruned to eliminate duplicates Z: 20 34.161 2.095 0.930 0.920 1.000 0.737 CB 1.365 20 residues pruned to eliminate duplicates Z: 8 3.013 1.470 0.520 0.329 0.571 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 3.836 1.455 0.419 0.523 0.800 0.400 N 1.015 Z: 35 18.994 1.887 0.591 0.357 0.882 0.382 CB 1.435 46 residues pruned to eliminate duplicates Z: 13 21.792 2.107 0.658 0.879 1.000 0.750 CA 1.307 13 residues pruned to eliminate duplicates Z: 60 35.697 2.005 0.873 0.522 0.881 0.695 CA 1.374 60 residues pruned to eliminate duplicates Z: 13 12.431 1.977 1.038 0.472 0.917 0.750 CB 0.999 13 residues pruned to eliminate duplicates Z: 11 9.379 1.891 0.420 0.629 1.000 0.400 CB 0.978 11 residues pruned to eliminate duplicates Z: 33 27.845 1.954 1.022 0.604 0.844 0.562 CB 1.338 33 residues pruned to eliminate duplicates Z: 13 23.846 2.104 0.670 0.906 1.000 0.917 CA 1.394 13 residues pruned to eliminate duplicates Z: 26 27.976 2.120 0.621 0.883 1.000 0.880 CA 1.178 26 residues pruned to eliminate duplicates Z: 24 27.868 1.996 1.077 0.614 0.913 0.652 CA 1.378 24 residues pruned to eliminate duplicates Z: 35 22.502 1.929 0.779 0.576 0.853 0.529 CB 1.225 42 residues pruned to eliminate duplicates Z: 14 6.528 1.540 0.479 0.358 0.769 0.385 N 1.205 6 residues pruned to eliminate duplicates Z: 10 9.562 1.807 0.801 0.580 1.000 0.444 CB 0.907 12 residues pruned to eliminate duplicates Z: 12 11.601 1.697 0.722 0.535 0.818 0.545 N 1.412 10 residues pruned to eliminate duplicates Z: 18 23.490 1.892 1.393 0.497 0.882 0.588 CA 1.431 18 residues pruned to eliminate duplicates Z: 38 33.938 2.015 0.863 0.619 0.946 0.730 CA 1.405 38 residues pruned to eliminate duplicates Z: 10 6.028 1.584 0.336 0.673 1.000 0.667 CB 0.809 11 residues pruned to eliminate duplicates Z: 9 10.716 1.699 0.922 0.699 0.875 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 56 21.430 1.789 0.605 0.430 0.818 0.509 CB 1.322 50 residues pruned to eliminate duplicates Z: 8 4.676 1.668 -0.247 0.576 1.000 0.714 CB 1.308 7 residues pruned to eliminate duplicates Z: 8 9.844 1.869 0.893 0.754 0.714 0.429 CA 1.174 8 residues pruned to eliminate duplicates Z: 15 20.143 2.119 0.975 0.896 1.000 0.429 CB 0.922 15 residues pruned to eliminate duplicates Z: 6 3.454 1.251 0.371 0.655 0.800 0.600 N 0.975 6 residues pruned to eliminate duplicates Z: 33 24.977 2.004 0.880 0.449 0.875 0.469 CB 1.410 33 residues pruned to eliminate duplicates Z: 9 6.223 1.897 0.694 0.641 0.875 0.750 CB 0.686 9 residues pruned to eliminate duplicates Z: 7 5.930 1.489 0.342 0.633 1.000 0.833 CA 1.068 7 residues pruned to eliminate duplicates Z: 7 5.769 1.588 -0.137 0.840 1.000 0.833 C 1.282 7 residues pruned to eliminate duplicates Z: 6 2.763 1.436 0.329 0.231 0.800 0.400 O 1.108 6 residues pruned to eliminate duplicates Z: 17 21.384 1.975 0.841 0.816 1.000 0.750 CA 1.117 17 residues pruned to eliminate duplicates Z: 42 28.692 1.973 0.835 0.551 0.902 0.732 CB 1.305 42 residues pruned to eliminate duplicates Z: 7 9.777 1.718 0.766 0.853 0.833 0.833 CA 1.166 7 residues pruned to eliminate duplicates Z: 31 15.479 1.769 0.644 0.571 0.900 0.633 CB 1.008 31 residues pruned to eliminate duplicates Z: 14 4.769 1.553 0.197 0.453 0.846 0.538 CB 0.882 14 residues pruned to eliminate duplicates Z: 12 22.205 2.226 0.576 0.910 1.000 1.000 CA 1.353 12 residues pruned to eliminate duplicates Z: 42 31.927 1.978 0.924 0.638 0.854 0.488 CB 1.348 42 residues pruned to eliminate duplicates Z: 63 32.964 1.980 0.697 0.510 0.903 0.500 CB 1.366 63 residues pruned to eliminate duplicates Z: 13 4.257 1.451 0.369 0.287 0.750 0.417 CB 1.047 Z: 6 4.428 1.835 0.572 0.289 0.800 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 6 4.195 1.561 -0.255 0.855 1.000 0.800 CA 1.191 6 residues pruned to eliminate duplicates Z: 15 6.679 1.588 0.676 0.305 0.714 0.429 CB 1.166 6 residues pruned to eliminate duplicates Z: 8 3.616 1.326 0.238 0.508 0.857 0.571 O 0.963 Z: 8 12.325 1.898 0.868 0.446 1.000 0.429 CB 1.390 Z: 8 7.917 1.613 0.706 0.605 1.000 0.714 CB 0.984 8 residues pruned to eliminate duplicates Z: 22 27.906 1.985 0.915 0.859 1.000 0.857 CA 1.179 22 residues pruned to eliminate duplicates Z: 79 50.336 2.054 0.911 0.629 0.923 0.679 CB 1.393 79 residues pruned to eliminate duplicates Z: 8 2.400 1.509 0.719 0.229 0.571 0.286 CB 0.840 Z: 78 43.577 2.056 0.754 0.543 0.896 0.571 CB 1.473 78 residues pruned to eliminate duplicates Z: 7 4.627 1.417 0.965 0.440 0.667 0.667 CA 1.083 7 residues pruned to eliminate duplicates Z: 14 15.055 1.845 0.784 0.836 0.846 0.692 CB 1.122 14 residues pruned to eliminate duplicates Z: 41 24.877 1.900 0.734 0.543 0.925 0.575 CB 1.238 41 residues pruned to eliminate duplicates Z: 10 7.140 1.817 0.926 0.563 1.000 0.556 CB 0.640 10 residues pruned to eliminate duplicates Z: 17 10.608 1.773 1.035 0.379 0.812 0.562 CB 1.029 15 residues pruned to eliminate duplicates Z: 6 2.985 1.445 0.794 0.611 0.800 0.400 CB 0.579 Z: 96 48.332 1.981 0.785 0.579 0.926 0.611 CA 1.404 96 residues pruned to eliminate duplicates Z: 81 55.025 2.040 1.042 0.634 0.963 0.575 CB 1.353 81 residues pruned to eliminate duplicates Z: 21 13.621 1.871 0.743 0.444 0.850 0.600 CB 1.164 21 residues pruned to eliminate duplicates 8 1.685 1.122 0.583 0.222 0.571 0.429 CA 0.869 ? Z: 8 10.536 1.827 0.364 0.854 0.857 0.857 CA 1.377 8 residues pruned to eliminate duplicates Z: 7 6.559 1.689 0.371 0.279 1.000 0.667 CA 1.485 7 residues pruned to eliminate duplicates Z: 29 24.083 1.974 0.816 0.594 0.857 0.679 CB 1.354 29 residues pruned to eliminate duplicates Z: 6 4.480 1.664 0.591 0.319 0.800 0.400 CB 1.156 7 residues pruned to eliminate duplicates Z: 52 36.603 2.020 0.895 0.569 0.922 0.686 CB 1.359 52 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.866 1.617 0.496 0.539 1.000 1.000 CA 1.115 7 residues pruned to eliminate duplicates Z: 14 11.043 1.843 0.694 0.424 0.846 0.615 CB 1.255 14 residues pruned to eliminate duplicates Z: 18 10.648 1.699 0.579 0.411 0.941 0.412 CB 1.122 18 residues pruned to eliminate duplicates Z: 16 10.481 1.736 0.820 0.459 0.867 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 8 7.985 1.951 0.621 0.382 1.000 0.286 CB 1.082 8 residues pruned to eliminate duplicates Z: 14 12.524 1.904 0.873 0.374 1.000 0.692 CB 1.114 14 residues pruned to eliminate duplicates Z: 12 10.127 1.947 0.528 0.355 0.909 0.364 CB 1.320 12 residues pruned to eliminate duplicates Z: 30 12.001 1.790 0.688 0.314 0.931 0.414 CB 0.973 30 residues pruned to eliminate duplicates Z: 16 10.677 1.766 0.490 0.428 0.933 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 18 9.077 1.817 0.448 0.353 0.882 0.588 CB 1.112 18 residues pruned to eliminate duplicates Z: 21 17.708 1.932 0.868 0.462 0.950 0.650 CB 1.200 21 residues pruned to eliminate duplicates Z: 27 13.624 1.825 0.787 0.353 0.885 0.462 CB 1.086 27 residues pruned to eliminate duplicates Z: 10 9.505 1.862 0.906 0.595 0.889 0.778 CB 0.917 10 residues pruned to eliminate duplicates Z: 14 10.083 1.744 0.705 0.481 0.769 0.692 CB 1.247 14 residues pruned to eliminate duplicates Z: 20 16.909 1.951 0.894 0.470 0.842 0.526 CB 1.285 20 residues pruned to eliminate duplicates Z: 25 15.589 1.847 0.671 0.475 0.917 0.667 CB 1.153 25 residues pruned to eliminate duplicates Z: 30 16.095 1.836 0.657 0.436 0.862 0.483 CB 1.218 30 residues pruned to eliminate duplicates Z: 34 17.286 1.896 0.764 0.399 0.848 0.394 CB 1.180 34 residues pruned to eliminate duplicates Z: 37 13.748 1.755 0.580 0.386 0.806 0.528 CB 1.157 37 residues pruned to eliminate duplicates Z: 6 4.442 1.553 0.871 0.414 0.600 0.200 CB 1.247 6 residues pruned to eliminate duplicates Z: 28 11.983 1.823 0.699 0.371 0.852 0.370 CB 1.003 28 residues pruned to eliminate duplicates Z: 9 8.174 1.861 0.943 0.487 0.750 0.375 CB 1.079 9 residues pruned to eliminate duplicates Z: 93 42.105 2.015 0.795 0.490 0.902 0.620 CB 1.359 93 residues pruned to eliminate duplicates Z: 22 12.650 1.807 0.600 0.340 0.905 0.476 CB 1.256 22 residues pruned to eliminate duplicates Z: 94 50.900 2.058 0.795 0.537 0.957 0.613 CB 1.439 94 residues pruned to eliminate duplicates Z: 11 5.187 1.687 0.625 0.248 0.800 0.300 CB 1.001 11 residues pruned to eliminate duplicates Z: 28 13.715 1.720 0.767 0.324 0.815 0.370 CB 1.293 28 residues pruned to eliminate duplicates Z: 12 14.328 1.858 0.686 0.475 0.909 0.636 CB 1.556 12 residues pruned to eliminate duplicates Z: 52 29.175 1.991 0.701 0.486 0.843 0.549 CB 1.451 52 residues pruned to eliminate duplicates Z: 14 9.718 1.831 0.534 0.436 0.769 0.769 CB 1.333 14 residues pruned to eliminate duplicates Z: 18 13.686 1.804 0.679 0.373 0.824 0.647 CA 1.524 18 residues pruned to eliminate duplicates Z: 14 21.868 2.058 0.976 0.497 0.923 0.692 CB 1.621 14 residues pruned to eliminate duplicates Z: 17 11.494 1.861 0.651 0.275 0.875 0.500 CA 1.379 17 residues pruned to eliminate duplicates Z: 81 47.830 2.104 0.776 0.546 0.938 0.700 CB 1.460 81 residues pruned to eliminate duplicates Z: 98 48.241 2.079 0.719 0.525 0.928 0.629 CB 1.442 98 residues pruned to eliminate duplicates Z: 45 30.934 2.040 0.817 0.507 0.909 0.545 CB 1.374 45 residues pruned to eliminate duplicates Z: 39 30.734 2.076 0.707 0.487 0.921 0.605 CB 1.547 39 residues pruned to eliminate duplicates Z: 51 40.138 2.032 0.946 0.534 0.940 0.580 CB 1.477 51 residues pruned to eliminate duplicates Z: 38 28.502 2.007 0.955 0.479 0.892 0.486 CB 1.368 38 residues pruned to eliminate duplicates Z: 67 39.149 2.074 0.686 0.514 0.955 0.697 CB 1.424 67 residues pruned to eliminate duplicates Z: 39 34.346 2.038 0.824 0.581 0.921 0.658 CB 1.506 39 residues pruned to eliminate duplicates Z: 75 45.142 2.094 0.781 0.545 0.919 0.581 CB 1.467 75 residues pruned to eliminate duplicates Z: 102 53.866 2.034 0.929 0.558 0.901 0.604 CB 1.433 102 residues pruned to eliminate duplicates Z: 114 56.773 2.106 0.804 0.558 0.938 0.708 CB 1.416 114 residues pruned to eliminate duplicates Z: 108 55.679 2.121 0.803 0.584 0.916 0.701 CA 1.418 108 residues pruned to eliminate duplicates Z: 34 28.530 2.060 0.744 0.516 0.970 0.727 CA 1.404 34 residues pruned to eliminate duplicates Z: 43 33.301 2.048 0.802 0.514 0.881 0.643 CB 1.558 43 residues pruned to eliminate duplicates Z: 46 30.142 2.046 0.732 0.473 0.911 0.622 CB 1.430 46 residues pruned to eliminate duplicates Z: 25 30.569 2.150 0.753 0.634 0.958 0.708 CB 1.524 25 residues pruned to eliminate duplicates Z: 73 45.495 2.118 0.835 0.551 0.917 0.736 CA 1.432 73 residues pruned to eliminate duplicates Z: 37 33.937 2.085 0.786 0.552 0.972 0.694 CB 1.486 37 residues pruned to eliminate duplicates Z: 101 48.355 1.977 0.805 0.534 0.930 0.600 CA 1.409 101 residues pruned to eliminate duplicates Z: 37 28.202 2.039 0.786 0.483 0.917 0.694 CB 1.433 37 residues pruned to eliminate duplicates Z: 91 52.326 2.115 0.779 0.581 0.944 0.700 CB 1.436 91 residues pruned to eliminate duplicates Z: 56 30.810 2.005 0.778 0.402 0.909 0.673 CA 1.421 56 residues pruned to eliminate duplicates Z: 69 46.234 2.128 0.848 0.568 0.926 0.750 CB 1.441 69 residues pruned to eliminate duplicates Z: 82 47.045 2.105 0.826 0.518 0.914 0.667 CA 1.462 82 residues pruned to eliminate duplicates Z: 46 36.208 2.050 0.836 0.499 0.978 0.667 CA 1.469 46 residues pruned to eliminate duplicates Z: 38 32.823 2.088 0.779 0.525 0.973 0.757 CA 1.457 38 residues pruned to eliminate duplicates Z: 61 33.354 1.993 0.678 0.497 0.917 0.600 CB 1.410 61 residues pruned to eliminate duplicates Z: 44 30.696 2.041 0.743 0.485 0.953 0.698 CA 1.401 44 residues pruned to eliminate duplicates Z: 43 27.389 2.069 0.653 0.469 0.905 0.619 CB 1.409 43 residues pruned to eliminate duplicates Z: 45 30.232 2.070 0.861 0.459 0.909 0.636 CB 1.357 45 residues pruned to eliminate duplicates Z: 73 46.763 2.113 0.763 0.585 0.944 0.736 CA 1.445 73 residues pruned to eliminate duplicates Z: 112 58.837 2.095 0.809 0.580 0.955 0.676 CB 1.429 112 residues pruned to eliminate duplicates Z: 36 34.022 2.082 0.845 0.576 0.971 0.657 CA 1.432 36 residues pruned to eliminate duplicates Z: 99 48.540 2.086 0.791 0.530 0.908 0.663 CB 1.403 99 residues pruned to eliminate duplicates Z: 52 30.100 2.055 0.716 0.448 0.902 0.725 CB 1.398 52 residues pruned to eliminate duplicates Z: 101 57.128 2.072 0.866 0.587 0.940 0.710 CB 1.446 101 residues pruned to eliminate duplicates Z: 42 34.725 2.117 0.849 0.484 0.976 0.732 CB 1.443 42 residues pruned to eliminate duplicates Z: 76 48.075 2.040 0.926 0.569 0.920 0.613 CB 1.436 76 residues pruned to eliminate duplicates Z: 76 49.556 2.122 0.856 0.550 0.920 0.707 CB 1.504 76 residues pruned to eliminate duplicates Z: 138 60.088 2.046 0.793 0.570 0.927 0.650 CB 1.410 138 residues pruned to eliminate duplicates Z: 60 37.656 2.102 0.701 0.577 0.898 0.678 CA 1.417 60 residues pruned to eliminate duplicates Z: 93 47.582 2.089 0.664 0.564 0.946 0.696 CB 1.418 93 residues pruned to eliminate duplicates Z: 110 50.853 2.030 0.840 0.556 0.899 0.633 CB 1.374 110 residues pruned to eliminate duplicates Z: 144 57.400 2.040 0.801 0.515 0.909 0.650 CB 1.416 144 residues pruned to eliminate duplicates Z: 87 47.274 2.072 0.822 0.525 0.907 0.709 CA 1.452 87 residues pruned to eliminate duplicates Z: 79 49.900 2.123 0.864 0.580 0.923 0.705 CA 1.432 79 residues pruned to eliminate duplicates Z: 62 38.981 2.074 0.760 0.566 0.918 0.689 CB 1.398 62 residues pruned to eliminate duplicates Z: 61 33.973 2.018 0.867 0.530 0.867 0.667 CB 1.304 61 residues pruned to eliminate duplicates Z: 114 59.379 2.090 0.906 0.561 0.938 0.699 CB 1.408 116 residues pruned to eliminate duplicates Z: 19 39.311 2.169 1.085 0.948 1.000 0.833 CA 1.415 19 residues pruned to eliminate duplicates Z: 79 46.276 2.100 0.848 0.555 0.897 0.577 CB 1.426 79 residues pruned to eliminate duplicates Z: 37 39.891 2.083 0.989 0.665 0.917 0.472 CA 1.503 37 residues pruned to eliminate duplicates Z: 93 46.381 2.042 0.783 0.552 0.913 0.576 CA 1.383 93 residues pruned to eliminate duplicates Z: 56 41.501 2.016 0.977 0.593 0.909 0.600 CB 1.413 56 residues pruned to eliminate duplicates Z: 39 36.223 2.087 1.146 0.609 0.868 0.579 CB 1.363 39 residues pruned to eliminate duplicates Z: 85 50.188 2.116 0.874 0.579 0.905 0.643 CB 1.415 85 residues pruned to eliminate duplicates Z: 80 45.423 2.057 0.743 0.582 0.949 0.608 CA 1.388 80 residues pruned to eliminate duplicates Z: 75 48.005 2.030 0.942 0.573 0.919 0.662 CB 1.436 75 residues pruned to eliminate duplicates Z: 73 51.607 2.115 0.961 0.575 0.944 0.694 CB 1.445 73 residues pruned to eliminate duplicates Z: 41 32.033 2.091 0.905 0.508 0.925 0.525 CA 1.364 41 residues pruned to eliminate duplicates Z: 62 40.534 2.056 0.931 0.563 0.918 0.459 CB 1.339 62 residues pruned to eliminate duplicates Z: 99 55.259 2.052 0.896 0.601 0.929 0.633 CB 1.403 99 residues pruned to eliminate duplicates Z: 80 45.893 2.100 0.805 0.561 0.911 0.557 CA 1.409 80 residues pruned to eliminate duplicates Z: 37 37.428 2.113 1.005 0.680 0.889 0.528 CB 1.404 37 residues pruned to eliminate duplicates Z: 72 46.535 2.097 0.929 0.568 0.887 0.620 CB 1.440 72 residues pruned to eliminate duplicates Z: 82 49.689 2.100 0.915 0.537 0.901 0.580 CB 1.470 82 residues pruned to eliminate duplicates Z: 34 37.380 2.095 1.187 0.678 0.879 0.636 CB 1.371 34 residues pruned to eliminate duplicates Z: 98 49.022 2.080 0.838 0.559 0.897 0.629 CB 1.370 98 residues pruned to eliminate duplicates Z: 86 50.518 2.094 0.850 0.549 0.965 0.588 CB 1.398 86 residues pruned to eliminate duplicates Z: 74 47.118 2.109 0.837 0.608 0.945 0.644 CA 1.359 74 residues pruned to eliminate duplicates Z: 41 37.321 2.035 1.063 0.586 0.950 0.550 CA 1.362 41 residues pruned to eliminate duplicates Z: 16 14.883 2.012 0.642 0.464 0.867 0.533 CA 1.392 16 residues pruned to eliminate duplicates Z: 95 50.857 2.044 0.862 0.598 0.894 0.585 CB 1.404 95 residues pruned to eliminate duplicates Z: 43 29.182 2.057 0.816 0.540 0.881 0.571 CB 1.315 43 residues pruned to eliminate duplicates Z: 124 60.525 2.102 0.835 0.569 0.935 0.634 CB 1.416 124 residues pruned to eliminate duplicates Z: 42 31.372 2.046 0.828 0.543 0.927 0.537 CA 1.355 42 residues pruned to eliminate duplicates Z: 10 2.696 1.796 0.106 0.360 0.556 0.444 CA 0.947 10 residues pruned to eliminate duplicates Z: 9 4.798 1.858 0.811 0.301 0.625 0.375 CB 1.007 8 residues pruned to eliminate duplicates Z: 17 17.856 1.787 0.787 0.722 1.000 0.625 CA 1.144 17 residues pruned to eliminate duplicates Z: 33 25.338 1.927 0.861 0.540 0.875 0.375 CB 1.372 33 residues pruned to eliminate duplicates Z: 65 36.856 1.977 0.911 0.560 0.891 0.578 CB 1.291 65 residues pruned to eliminate duplicates Z: 52 35.752 2.012 0.823 0.569 0.941 0.608 CB 1.356 52 residues pruned to eliminate duplicates Z: 49 30.575 1.996 0.622 0.551 0.938 0.646 CA 1.384 49 residues pruned to eliminate duplicates Z: 14 14.353 1.871 0.924 0.547 0.846 0.538 CB 1.248 14 residues pruned to eliminate duplicates Z: 21 19.440 1.908 0.800 0.625 0.900 0.400 CB 1.251 21 residues pruned to eliminate duplicates Z: 70 45.484 2.094 0.924 0.571 0.942 0.565 CB 1.347 70 residues pruned to eliminate duplicates Z: 35 25.079 2.052 0.709 0.600 0.941 0.559 CA 1.184 35 residues pruned to eliminate duplicates Z: 76 47.690 2.103 0.828 0.594 0.933 0.653 CA 1.403 76 residues pruned to eliminate duplicates Z: 17 22.244 2.049 0.734 0.731 0.938 0.625 CA 1.356 Z: 14 23.257 2.011 0.883 0.771 1.000 0.769 CA 1.340 14 residues pruned to eliminate duplicates Z: 16 19.496 1.855 1.053 0.687 0.933 0.467 CB 1.194 16 residues pruned to eliminate duplicates Z: 7 12.540 2.133 0.598 0.576 1.000 0.833 CA 1.396 7 residues pruned to eliminate duplicates Z: 34 28.436 2.084 0.666 0.685 0.939 0.788 CA 1.281 55 residues pruned to eliminate duplicates Z: 15 10.866 1.903 0.235 0.888 1.000 0.857 CA 0.890 15 residues pruned to eliminate duplicates Z: 60 43.185 1.988 0.908 0.595 0.949 0.678 CB 1.427 60 residues pruned to eliminate duplicates Z: 59 39.318 1.981 0.804 0.598 0.948 0.603 CA 1.387 59 residues pruned to eliminate duplicates Z: 64 35.312 1.969 0.706 0.570 0.937 0.587 CA 1.322 64 residues pruned to eliminate duplicates Z: 37 27.732 2.049 0.651 0.628 0.944 0.722 CA 1.282 37 residues pruned to eliminate duplicates Z: 107 48.090 2.016 0.722 0.502 0.934 0.632 CB 1.437 57 residues pruned to eliminate duplicates Z: 14 25.914 2.098 0.840 0.898 1.000 0.769 CA 1.333 14 residues pruned to eliminate duplicates Z: 71 45.230 2.074 0.819 0.617 0.929 0.757 CA 1.382 71 residues pruned to eliminate duplicates Z: 53 36.490 2.003 0.821 0.579 0.942 0.712 CA 1.364 53 residues pruned to eliminate duplicates Z: 39 30.950 1.992 0.834 0.638 0.947 0.658 CA 1.275 39 residues pruned to eliminate duplicates Z: 83 46.499 2.042 0.911 0.560 0.915 0.646 CB 1.357 89 residues pruned to eliminate duplicates Z: 16 16.987 2.008 0.798 0.714 1.000 0.600 CA 1.001 16 residues pruned to eliminate duplicates Z: 37 31.797 2.062 0.814 0.613 0.972 0.639 CA 1.309 37 residues pruned to eliminate duplicates Z: 69 45.710 2.090 0.798 0.626 0.956 0.706 CA 1.370 69 residues pruned to eliminate duplicates Z: 46 33.539 2.064 0.789 0.533 0.956 0.622 CB 1.372 46 residues pruned to eliminate duplicates Z: 191 73.651 2.064 0.802 0.604 0.921 0.689 CA 1.412 191 residues pruned to eliminate duplicates Z: 30 32.389 2.095 0.863 0.649 0.931 0.655 CB 1.440 30 residues pruned to eliminate duplicates Z: 92 44.393 2.044 0.768 0.534 0.912 0.582 CB 1.366 92 residues pruned to eliminate duplicates Z: 55 35.351 2.070 0.776 0.529 0.907 0.648 CB 1.401 55 residues pruned to eliminate duplicates Z: 149 70.105 2.083 0.834 0.593 0.953 0.676 CB 1.449 149 residues pruned to eliminate duplicates Z: 30 36.906 2.066 1.026 0.678 0.931 0.621 CB 1.493 30 residues pruned to eliminate duplicates Z: 53 39.753 2.106 0.797 0.545 0.942 0.596 CB 1.479 53 residues pruned to eliminate duplicates Z: 63 39.257 2.030 0.850 0.520 0.935 0.565 CB 1.391 63 residues pruned to eliminate duplicates Z: 57 31.601 2.017 0.727 0.482 0.875 0.518 CB 1.411 57 residues pruned to eliminate duplicates Z: 68 34.075 1.971 0.720 0.467 0.896 0.567 CA 1.419 68 residues pruned to eliminate duplicates Z: 126 62.784 2.099 0.842 0.607 0.920 0.712 CB 1.427 126 residues pruned to eliminate duplicates Z: 28 33.301 2.135 0.880 0.694 0.926 0.815 CA 1.445 28 residues pruned to eliminate duplicates Z: 46 30.723 2.063 0.795 0.502 0.956 0.622 CB 1.292 46 residues pruned to eliminate duplicates Z: 67 35.334 1.990 0.719 0.466 0.924 0.500 CB 1.424 67 residues pruned to eliminate duplicates Z: 35 33.078 2.127 0.799 0.591 0.912 0.676 CA 1.490 35 residues pruned to eliminate duplicates Z: 139 66.643 2.089 0.836 0.615 0.942 0.717 CA 1.408 139 residues pruned to eliminate duplicates Z: 54 40.095 2.079 0.780 0.554 0.943 0.623 CB 1.496 54 residues pruned to eliminate duplicates Z: 43 35.527 2.053 0.995 0.572 0.905 0.571 CB 1.380 43 residues pruned to eliminate duplicates Z: 34 28.207 2.053 0.866 0.509 0.909 0.515 CB 1.398 34 residues pruned to eliminate duplicates Z: 64 36.413 2.014 0.791 0.482 0.905 0.587 CB 1.431 64 residues pruned to eliminate duplicates Z: 31 33.984 2.150 0.933 0.632 0.900 0.767 CA 1.465 31 residues pruned to eliminate duplicates Z: 41 31.733 2.029 0.805 0.529 0.950 0.600 CA 1.401 41 residues pruned to eliminate duplicates Z: 53 41.742 2.083 0.884 0.547 0.962 0.673 CB 1.465 53 residues pruned to eliminate duplicates Z: 140 68.180 2.084 0.860 0.619 0.935 0.691 CB 1.425 140 residues pruned to eliminate duplicates Z: 138 69.643 2.098 0.885 0.610 0.942 0.715 CB 1.438 138 residues pruned to eliminate duplicates Z: 36 32.948 2.093 0.921 0.604 0.886 0.657 CA 1.416 36 residues pruned to eliminate duplicates Z: 44 29.631 2.074 0.722 0.531 0.907 0.628 CA 1.353 44 residues pruned to eliminate duplicates Z: 11 10.886 1.877 0.872 0.379 0.800 0.400 CA 1.393 11 residues pruned to eliminate duplicates Z: 44 33.346 2.060 0.789 0.530 0.977 0.558 CB 1.372 44 residues pruned to eliminate duplicates Z: 34 34.614 2.106 0.862 0.639 0.939 0.667 CA 1.436 34 residues pruned to eliminate duplicates Z: 122 58.215 2.058 0.838 0.584 0.909 0.669 CA 1.419 122 residues pruned to eliminate duplicates Z: 46 27.915 1.960 0.805 0.470 0.889 0.489 CA 1.364 46 residues pruned to eliminate duplicates Z: 49 44.305 2.114 0.961 0.574 0.958 0.646 CA 1.499 49 residues pruned to eliminate duplicates Z: 41 32.564 2.071 0.787 0.555 0.975 0.525 CA 1.353 41 residues pruned to eliminate duplicates Z: 64 32.727 1.966 0.747 0.446 0.937 0.508 CB 1.355 64 residues pruned to eliminate duplicates Z: 44 33.520 2.058 0.900 0.517 0.930 0.605 CA 1.382 44 residues pruned to eliminate duplicates Z: 15 21.841 2.058 1.026 0.512 1.000 0.643 CA 1.383 15 residues pruned to eliminate duplicates Z: 20 17.336 1.931 0.869 0.409 0.947 0.474 CB 1.280 20 residues pruned to eliminate duplicates Z: 19 16.238 1.954 0.726 0.409 0.944 0.444 CA 1.322 27 residues pruned to eliminate duplicates Z: 28 20.362 1.960 0.844 0.363 0.889 0.519 CB 1.413 28 residues pruned to eliminate duplicates Z: 24 19.451 2.032 0.665 0.423 0.913 0.522 CA 1.423 24 residues pruned to eliminate duplicates Z: 16 18.192 2.018 0.938 0.470 0.933 0.667 CA 1.326 16 residues pruned to eliminate duplicates Z: 113 61.461 2.092 0.866 0.615 0.938 0.714 CB 1.423 113 residues pruned to eliminate duplicates Z: 33 18.455 1.924 0.617 0.423 0.812 0.562 CB 1.398 33 residues pruned to eliminate duplicates Z: 53 34.356 2.015 0.829 0.549 0.904 0.596 CB 1.364 53 residues pruned to eliminate duplicates Z: 26 20.501 1.960 0.873 0.428 0.880 0.480 CB 1.367 26 residues pruned to eliminate duplicates Z: 58 34.880 2.007 0.809 0.563 0.912 0.632 CA 1.313 58 residues pruned to eliminate duplicates Z: 91 62.828 2.086 0.976 0.619 0.989 0.711 CA 1.452 91 residues pruned to eliminate duplicates Z: 20 16.582 1.936 0.950 0.390 0.789 0.474 CA 1.434 20 residues pruned to eliminate duplicates Z: 103 56.370 2.065 0.867 0.634 0.931 0.696 CB 1.371 103 residues pruned to eliminate duplicates Z: 54 35.565 1.999 0.889 0.616 0.849 0.717 CA 1.366 54 residues pruned to eliminate duplicates Z: 12 8.103 1.816 0.459 0.330 0.818 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 112 63.340 2.094 0.938 0.614 0.928 0.667 CA 1.433 112 residues pruned to eliminate duplicates Z: 99 56.126 2.065 0.826 0.646 0.939 0.745 CB 1.397 99 residues pruned to eliminate duplicates Z: 114 54.489 2.066 0.801 0.605 0.912 0.699 CB 1.368 114 residues pruned to eliminate duplicates Z: 12 7.731 1.730 0.504 0.368 0.818 0.182 CB 1.262 12 residues pruned to eliminate duplicates Z: 88 59.414 2.119 0.965 0.675 0.920 0.667 CB 1.416 88 residues pruned to eliminate duplicates Z: 28 21.715 1.885 0.998 0.401 0.889 0.519 CB 1.386 28 residues pruned to eliminate duplicates Z: 112 62.164 2.082 0.979 0.607 0.919 0.703 CB 1.409 112 residues pruned to eliminate duplicates Z: 96 55.359 2.088 0.813 0.644 0.937 0.674 CB 1.401 96 residues pruned to eliminate duplicates Z: 38 31.800 2.021 0.950 0.617 0.919 0.568 CA 1.293 38 residues pruned to eliminate duplicates Z: 106 54.014 2.050 0.898 0.608 0.914 0.676 CB 1.337 106 residues pruned to eliminate duplicates Z: 92 57.843 2.106 0.871 0.635 0.945 0.725 CA 1.434 92 residues pruned to eliminate duplicates Z: 93 59.566 2.101 0.912 0.642 0.957 0.707 CB 1.416 93 residues pruned to eliminate duplicates Z: 106 59.277 2.082 0.862 0.624 0.943 0.638 CB 1.409 106 residues pruned to eliminate duplicates Z: 112 62.222 2.093 0.901 0.616 0.937 0.685 CB 1.420 112 residues pruned to eliminate duplicates Z: 112 64.865 2.086 1.009 0.612 0.946 0.694 CB 1.396 112 residues pruned to eliminate duplicates Z: 99 52.334 2.064 0.929 0.592 0.918 0.673 CB 1.324 99 residues pruned to eliminate duplicates Z: 97 53.956 2.078 0.846 0.632 0.927 0.698 CB 1.368 97 residues pruned to eliminate duplicates Z: 127 52.775 2.005 0.693 0.600 0.897 0.683 CA 1.404 127 residues pruned to eliminate duplicates Z: 64 50.725 2.062 1.093 0.598 0.921 0.587 CB 1.465 64 residues pruned to eliminate duplicates Z: 104 58.083 2.053 0.937 0.622 0.932 0.699 CB 1.376 104 residues pruned to eliminate duplicates Z: 99 55.991 2.054 0.878 0.627 0.929 0.673 CB 1.400 99 residues pruned to eliminate duplicates Z: 97 58.112 2.091 0.929 0.646 0.927 0.656 CB 1.384 97 residues pruned to eliminate duplicates Z: 99 58.946 2.061 0.891 0.633 0.949 0.622 CB 1.421 99 residues pruned to eliminate duplicates Z: 105 60.600 2.089 0.940 0.641 0.913 0.606 CB 1.407 105 residues pruned to eliminate duplicates Z: 95 56.758 2.065 0.950 0.646 0.915 0.638 CB 1.386 95 residues pruned to eliminate duplicates Z: 126 69.954 2.098 0.991 0.615 0.944 0.632 CB 1.424 126 residues pruned to eliminate duplicates Z: 103 56.739 2.034 1.000 0.618 0.912 0.667 CB 1.354 103 residues pruned to eliminate duplicates Z: 109 56.310 2.057 0.827 0.615 0.944 0.630 CB 1.369 109 residues pruned to eliminate duplicates Z: 97 57.500 2.074 0.887 0.653 0.938 0.562 CB 1.387 97 residues pruned to eliminate duplicates Z: 113 61.575 2.074 0.927 0.611 0.938 0.634 CB 1.398 113 residues pruned to eliminate duplicates Z: 108 54.973 2.028 0.887 0.619 0.935 0.682 CB 1.328 108 residues pruned to eliminate duplicates Z: 149 71.436 2.072 0.975 0.592 0.939 0.534 CB 1.400 149 residues pruned to eliminate duplicates Z: 98 60.743 2.099 0.944 0.642 0.959 0.680 CB 1.381 98 residues pruned to eliminate duplicates Z: 105 61.180 2.091 0.961 0.625 0.933 0.663 CB 1.394 105 residues pruned to eliminate duplicates Z: 112 60.008 2.060 0.929 0.602 0.928 0.622 CB 1.401 112 residues pruned to eliminate duplicates Z: 105 58.961 2.043 0.963 0.619 0.942 0.548 CB 1.367 105 residues pruned to eliminate duplicates Z: 91 47.362 2.029 0.749 0.585 0.911 0.744 CB 1.423 91 residues pruned to eliminate duplicates Z: 94 56.832 2.081 0.896 0.662 0.946 0.656 CB 1.358 94 residues pruned to eliminate duplicates Z: 101 58.151 2.061 0.934 0.621 0.940 0.680 CB 1.384 101 residues pruned to eliminate duplicates Z: 145 70.776 2.095 0.961 0.613 0.917 0.632 CB 1.407 145 residues pruned to eliminate duplicates Z: 42 38.498 2.067 0.939 0.635 0.951 0.829 CA 1.389 42 residues pruned to eliminate duplicates Z: 133 57.589 1.999 0.830 0.593 0.932 0.682 CB 1.346 133 residues pruned to eliminate duplicates Z: 103 64.686 2.106 1.008 0.639 0.931 0.676 CB 1.428 103 residues pruned to eliminate duplicates Z: 96 57.320 2.089 0.879 0.646 0.947 0.695 CB 1.381 96 residues pruned to eliminate duplicates Z: 99 61.040 2.076 0.995 0.640 0.949 0.622 CB 1.376 99 residues pruned to eliminate duplicates Z: 106 59.349 2.046 0.924 0.623 0.943 0.686 CB 1.390 106 residues pruned to eliminate duplicates Z: 109 56.660 2.029 0.895 0.605 0.944 0.602 CB 1.359 109 residues pruned to eliminate duplicates Z: 56 40.367 2.082 0.860 0.633 0.945 0.727 CB 1.312 56 residues pruned to eliminate duplicates Z: 68 36.462 2.040 0.768 0.547 0.910 0.642 CB 1.295 68 residues pruned to eliminate duplicates Z: 66 42.239 2.085 0.814 0.606 0.923 0.708 CB 1.356 66 residues pruned to eliminate duplicates Z: 95 54.687 2.080 0.947 0.624 0.915 0.638 CB 1.355 95 residues pruned to eliminate duplicates Z: 61 43.835 2.095 0.940 0.601 0.917 0.667 CB 1.380 61 residues pruned to eliminate duplicates Z: 52 37.778 2.084 0.804 0.645 0.961 0.745 CB 1.280 52 residues pruned to eliminate duplicates Z: 101 61.213 2.075 0.907 0.652 0.960 0.600 CB 1.398 101 residues pruned to eliminate duplicates Z: 61 43.894 2.101 0.942 0.603 0.950 0.700 CB 1.325 61 residues pruned to eliminate duplicates Z: 69 41.268 2.052 0.858 0.558 0.941 0.647 CB 1.318 69 residues pruned to eliminate duplicates Z: 71 41.043 2.036 0.769 0.575 0.957 0.629 CB 1.323 71 residues pruned to eliminate duplicates Z: 59 36.061 2.011 0.883 0.590 0.931 0.569 CB 1.232 59 residues pruned to eliminate duplicates Z: 64 44.342 2.086 0.920 0.594 0.968 0.698 CB 1.317 64 residues pruned to eliminate duplicates Z: 124 55.528 2.003 0.923 0.566 0.902 0.496 CB 1.351 124 residues pruned to eliminate duplicates Z: 127 59.460 2.034 0.903 0.560 0.929 0.611 CB 1.391 127 residues pruned to eliminate duplicates Z: 54 33.658 1.984 0.839 0.596 0.906 0.660 CB 1.276 54 residues pruned to eliminate duplicates Z: 104 60.081 2.054 0.983 0.626 0.961 0.573 CB 1.342 104 residues pruned to eliminate duplicates Z: 60 39.335 2.095 0.870 0.595 0.932 0.627 CB 1.280 60 residues pruned to eliminate duplicates Z: 105 63.773 2.096 1.005 0.630 0.942 0.644 CB 1.398 105 residues pruned to eliminate duplicates Z: 93 58.569 2.093 0.999 0.632 0.935 0.587 CB 1.379 93 residues pruned to eliminate duplicates Z: 102 61.942 2.079 0.983 0.651 0.960 0.594 CB 1.353 102 residues pruned to eliminate duplicates Z: 94 60.200 2.067 1.020 0.652 0.957 0.688 CB 1.356 94 residues pruned to eliminate duplicates Z: 67 47.698 2.072 0.910 0.615 0.970 0.652 CB 1.372 67 residues pruned to eliminate duplicates Z: 89 59.761 2.089 1.022 0.674 0.966 0.602 CB 1.329 89 residues pruned to eliminate duplicates Z: 60 45.855 2.103 0.957 0.610 0.966 0.695 CB 1.352 60 residues pruned to eliminate duplicates Z: 62 44.750 2.073 0.998 0.596 0.967 0.689 CB 1.305 62 residues pruned to eliminate duplicates Z: 114 62.433 2.061 1.014 0.592 0.938 0.602 CB 1.381 114 residues pruned to eliminate duplicates Z: 65 42.651 2.063 0.962 0.590 0.906 0.656 CB 1.333 65 residues pruned to eliminate duplicates Z: 27 16.400 1.922 0.595 0.514 0.846 0.538 CB 1.223 27 residues pruned to eliminate duplicates Z: 145 62.658 2.030 0.850 0.586 0.924 0.590 CB 1.386 145 residues pruned to eliminate duplicates Z: 114 63.174 2.062 0.966 0.604 0.973 0.628 CB 1.364 114 residues pruned to eliminate duplicates Z: 61 42.899 2.076 0.873 0.606 0.950 0.733 CB 1.356 61 residues pruned to eliminate duplicates Z: 86 63.120 2.109 1.075 0.676 0.953 0.671 CB 1.397 86 residues pruned to eliminate duplicates Z: 94 56.226 2.077 0.921 0.627 0.914 0.624 CB 1.419 94 residues pruned to eliminate duplicates Z: 107 67.976 2.083 1.092 0.633 0.972 0.613 CB 1.377 107 residues pruned to eliminate duplicates Z: 61 43.124 2.085 0.874 0.593 0.950 0.617 CB 1.373 61 residues pruned to eliminate duplicates Z: 88 61.422 2.110 1.074 0.666 0.920 0.586 CB 1.404 88 residues pruned to eliminate duplicates Z: 33 21.550 1.909 0.785 0.548 0.938 0.531 CB 1.138 33 residues pruned to eliminate duplicates Z: 59 35.168 2.018 0.923 0.556 0.914 0.586 CB 1.233 59 residues pruned to eliminate duplicates Z: 24 20.519 1.949 0.857 0.600 0.913 0.522 CB 1.177 24 residues pruned to eliminate duplicates Z: 96 62.769 2.084 1.020 0.651 0.937 0.611 CB 1.419 96 residues pruned to eliminate duplicates Z: 121 66.457 2.048 1.069 0.614 0.933 0.600 CB 1.377 121 residues pruned to eliminate duplicates Z: 119 64.275 2.038 0.998 0.619 0.949 0.576 CB 1.368 119 residues pruned to eliminate duplicates Z: 73 45.972 2.044 0.976 0.544 0.958 0.625 CB 1.341 73 residues pruned to eliminate duplicates Z: 31 20.731 1.927 0.693 0.573 0.867 0.567 CB 1.248 31 residues pruned to eliminate duplicates Z: 100 53.371 2.062 0.857 0.617 0.939 0.646 CB 1.335 100 residues pruned to eliminate duplicates Z: 97 60.111 2.073 1.062 0.635 0.938 0.615 CB 1.349 97 residues pruned to eliminate duplicates Z: 76 44.123 2.007 0.903 0.555 0.960 0.667 CB 1.317 76 residues pruned to eliminate duplicates Z: 97 64.278 2.089 1.040 0.656 0.948 0.615 CB 1.405 97 residues pruned to eliminate duplicates Z: 18 10.662 1.757 0.618 0.369 0.882 0.706 CB 1.186 18 residues pruned to eliminate duplicates Z: 76 41.849 2.014 0.860 0.579 0.933 0.667 CB 1.281 76 residues pruned to eliminate duplicates Z: 122 61.715 2.050 0.990 0.590 0.942 0.570 CB 1.339 122 residues pruned to eliminate duplicates Z: 39 23.312 1.852 0.663 0.490 0.895 0.684 CB 1.386 39 residues pruned to eliminate duplicates Z: 22 11.637 1.698 0.830 0.382 0.857 0.571 CB 1.081 22 residues pruned to eliminate duplicates Z: 52 27.212 1.903 0.669 0.512 0.863 0.608 CB 1.374 52 residues pruned to eliminate duplicates Z: 125 66.773 2.038 0.977 0.615 0.952 0.629 CB 1.402 125 residues pruned to eliminate duplicates Z: 26 18.689 1.809 0.640 0.499 0.880 0.600 CA 1.434 26 residues pruned to eliminate duplicates Z: 129 60.913 2.022 0.885 0.601 0.922 0.617 CB 1.392 129 residues pruned to eliminate duplicates Z: 78 40.285 2.004 0.849 0.528 0.922 0.597 CB 1.308 78 residues pruned to eliminate duplicates Z: 26 17.800 1.841 0.529 0.501 0.880 0.760 CA 1.436 26 residues pruned to eliminate duplicates Z: 93 44.430 1.982 0.809 0.570 0.902 0.685 CB 1.338 93 residues pruned to eliminate duplicates Z: 58 28.305 1.881 0.587 0.518 0.912 0.614 CB 1.352 58 residues pruned to eliminate duplicates Z: 14 10.978 1.798 0.701 0.275 0.846 0.538 N 1.518 14 residues pruned to eliminate duplicates Z: 29 18.043 1.812 0.627 0.451 0.857 0.643 CA 1.419 29 residues pruned to eliminate duplicates Z: 93 50.089 1.995 0.877 0.553 0.967 0.717 CB 1.369 93 residues pruned to eliminate duplicates Z: 30 19.628 1.802 0.732 0.451 0.897 0.621 CB 1.369 30 residues pruned to eliminate duplicates Z: 43 21.469 1.800 0.545 0.483 0.881 0.667 CA 1.376 43 residues pruned to eliminate duplicates Z: 77 36.946 1.920 0.735 0.530 0.908 0.645 CB 1.361 19 residues pruned to eliminate duplicates Z: 14 12.238 1.776 0.406 0.739 1.000 0.923 CA 1.097 14 residues pruned to eliminate duplicates Z: 27 19.711 1.847 0.560 0.492 0.923 0.731 CA 1.465 29 residues pruned to eliminate duplicates Z: 13 14.254 1.773 0.525 0.871 1.000 0.917 CA 1.110 14 residues pruned to eliminate duplicates Z: 12 17.669 1.879 0.594 0.909 1.000 0.909 CA 1.263 12 residues pruned to eliminate duplicates Z: 12 18.688 1.923 0.604 0.910 1.000 0.909 CA 1.295 12 residues pruned to eliminate duplicates Z: 12 16.448 1.835 0.695 0.858 0.909 0.909 CA 1.292 12 residues pruned to eliminate duplicates Z: 19 17.607 1.814 0.793 0.542 0.889 0.778 CB 1.377 19 residues pruned to eliminate duplicates Z: 13 16.777 1.795 0.707 0.858 1.000 0.750 CA 1.164 13 residues pruned to eliminate duplicates Z: 98 47.648 1.981 0.840 0.560 0.928 0.691 CB 1.349 98 residues pruned to eliminate duplicates Z: 94 49.602 1.993 0.900 0.563 0.957 0.656 CB 1.336 93 residues pruned to eliminate duplicates Z: 14 15.528 1.739 0.567 0.766 1.000 0.769 CA 1.249 14 residues pruned to eliminate duplicates Z: 17 19.792 1.745 0.978 0.603 0.938 0.625 CA 1.386 16 residues pruned to eliminate duplicates Z: 6 6.781 1.427 0.909 0.427 1.000 0.400 N 1.202 5 residues pruned to eliminate duplicates 6 1.278 1.225 0.097 0.356 0.600 0.400 CB 0.828 ? Z: 6 4.184 1.458 0.909 0.424 0.800 0.600 C 0.909 Z: 6 3.367 1.676 1.023 0.433 0.800 0.600 CB 0.595 Z: 13 17.095 2.070 0.774 0.662 0.917 0.750 CA 1.262 13 residues pruned to eliminate duplicates Z: 20 25.978 2.024 1.068 0.733 0.947 0.737 CB 1.219 32 residues pruned to eliminate duplicates Z: 20 29.903 2.054 1.131 0.754 0.947 0.684 CB 1.319 20 residues pruned to eliminate duplicates Z: 20 31.932 2.057 1.226 0.699 0.947 0.842 CB 1.409 20 residues pruned to eliminate duplicates Z: 20 36.049 2.064 1.380 0.746 1.000 0.737 CB 1.351 20 residues pruned to eliminate duplicates Z: 21 25.101 2.000 0.899 0.596 1.000 0.750 CB 1.348 21 residues pruned to eliminate duplicates Z: 26 23.579 1.910 1.085 0.578 0.880 0.520 CB 1.248 26 residues pruned to eliminate duplicates Z: 32 26.733 1.949 1.066 0.579 0.903 0.581 CB 1.223 32 residues pruned to eliminate duplicates 358 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 326 E: 11 CC for partial structure against native data = 41.21 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.284, Contrast = 0.448, Connect. = 0.659 for dens.mod. cycle 1 = 0.284, Contrast = 0.527, Connect. = 0.693 for dens.mod. cycle 2 = 0.284, Contrast = 0.634, Connect. = 0.731 for dens.mod. cycle 3 = 0.284, Contrast = 0.658, Connect. = 0.738 for dens.mod. cycle 4 = 0.284, Contrast = 0.672, Connect. = 0.742 for dens.mod. cycle 5 = 0.284, Contrast = 0.678, Connect. = 0.744 for dens.mod. cycle 6 = 0.284, Contrast = 0.682, Connect. = 0.746 for dens.mod. cycle 7 = 0.284, Contrast = 0.683, Connect. = 0.746 for dens.mod. cycle 8 = 0.284, Contrast = 0.684, Connect. = 0.747 for dens.mod. cycle 9 = 0.284, Contrast = 0.684, Connect. = 0.748 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2452 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 476 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 28.311 2.220 1.170 0.921 1.000 0.889 CA 1.379 B: 16 32.476 2.174 1.148 0.889 1.000 0.733 CB 1.293 C: 16 27.204 2.105 0.915 0.900 1.000 0.733 CB 1.244 16 residues pruned to eliminate duplicates D: 15 22.023 2.012 0.741 0.891 1.000 0.857 CA 1.207 E: 15 27.822 2.134 0.879 0.904 1.000 0.929 CA 1.320 15 residues pruned to eliminate duplicates F: 16 27.350 2.091 0.945 0.842 1.000 0.733 CB 1.293 16 residues pruned to eliminate duplicates G: 10 20.429 2.180 0.793 0.919 0.889 0.778 CA 1.381 10 residues pruned to eliminate duplicates H: 26 40.923 2.144 1.118 0.866 1.000 0.800 CA 1.319 I: 14 19.872 2.017 0.790 0.896 0.923 0.692 CA 1.185 J: 10 15.661 1.957 0.580 0.665 1.000 0.556 CB 1.449 K: 20 43.655 2.221 1.223 0.922 1.000 0.526 CA 1.427 21 residues pruned to eliminate duplicates L: 22 37.464 2.171 1.066 0.904 0.905 0.476 CA 1.435 22 residues pruned to eliminate duplicates M: 25 36.745 2.112 0.987 0.901 0.958 0.458 CA 1.331 25 residues pruned to eliminate duplicates N: 14 21.899 2.029 0.792 0.834 1.000 0.692 CA 1.252 14 residues pruned to eliminate duplicates O: 20 35.961 2.108 1.245 0.893 0.947 0.737 CB 1.321 P: 24 41.310 2.202 1.155 0.904 0.957 0.826 CA 1.352 24 residues pruned to eliminate duplicates Q: 13 16.337 2.130 0.368 0.897 0.833 0.750 CA 1.391 15 residues pruned to eliminate duplicates R: 19 43.922 2.277 1.276 0.932 0.944 0.722 CA 1.477 19 residues pruned to eliminate duplicates S: 25 38.099 2.157 0.958 0.876 1.000 0.708 CA 1.337 25 residues pruned to eliminate duplicates T: 7 13.759 1.762 0.938 0.769 1.000 0.833 CA 1.296 U: 21 34.078 2.082 1.303 0.880 0.950 0.450 CB 1.212 21 residues pruned to eliminate duplicates V: 15 27.545 2.147 0.803 0.907 1.000 0.857 CA 1.352 14 residues pruned to eliminate duplicates W: 11 23.291 1.934 0.863 0.871 1.000 0.800 CB 1.491 X: 17 26.884 2.064 0.913 0.837 1.000 0.688 CB 1.274 17 residues pruned to eliminate duplicates Y: 15 27.157 2.209 0.797 0.892 1.000 0.714 CB 1.313 16 residues pruned to eliminate duplicates Z: 12 23.631 2.070 0.971 0.853 1.000 0.727 CA 1.291 12 residues pruned to eliminate duplicates Z: 36 28.339 2.024 0.841 0.612 0.886 0.800 CA 1.306 Z: 24 34.355 2.178 0.854 0.941 0.957 0.739 CA 1.287 24 residues pruned to eliminate duplicates Z: 11 21.388 2.062 0.925 0.908 0.900 0.900 CA 1.345 11 residues pruned to eliminate duplicates Z: 24 29.655 2.132 0.737 0.865 0.913 0.696 CA 1.340 24 residues pruned to eliminate duplicates Z: 10 19.507 2.147 0.949 0.897 0.889 0.778 CA 1.252 10 residues pruned to eliminate duplicates Z: 15 18.459 1.964 0.769 0.864 0.857 0.643 CA 1.214 14 residues pruned to eliminate duplicates Z: 21 32.751 2.102 1.037 0.904 0.900 0.600 CB 1.354 21 residues pruned to eliminate duplicates Z: 27 40.214 2.055 1.184 0.847 1.000 0.423 CA 1.304 27 residues pruned to eliminate duplicates Z: 19 31.187 2.131 0.975 0.884 0.944 0.556 CA 1.336 19 residues pruned to eliminate duplicates Z: 10 25.104 2.207 0.865 0.916 1.000 0.889 CA 1.436 10 residues pruned to eliminate duplicates Z: 12 13.219 1.749 0.936 0.599 0.909 0.455 CB 1.178 Z: 26 42.900 2.132 1.130 0.889 0.960 0.360 CA 1.417 26 residues pruned to eliminate duplicates Z: 21 37.491 2.094 1.283 0.899 1.000 0.650 CB 1.253 21 residues pruned to eliminate duplicates Z: 21 35.279 2.085 1.167 0.890 0.950 0.550 CB 1.322 21 residues pruned to eliminate duplicates Z: 135 57.483 2.060 0.730 0.562 0.933 0.590 CB 1.406 75 residues pruned to eliminate duplicates Z: 20 34.181 2.135 1.106 0.894 0.947 0.842 CB 1.321 20 residues pruned to eliminate duplicates Z: 38 41.184 2.168 1.022 0.631 0.919 0.514 CB 1.487 38 residues pruned to eliminate duplicates Z: 12 19.025 1.820 0.849 0.828 0.909 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 131 59.707 2.085 0.817 0.555 0.923 0.638 CA 1.419 134 residues pruned to eliminate duplicates Z: 14 15.210 1.882 0.528 0.779 1.000 0.846 CB 1.147 Z: 21 35.675 2.049 1.288 0.915 1.000 0.600 CB 1.203 21 residues pruned to eliminate duplicates Z: 12 20.849 2.050 0.648 0.910 1.000 0.909 CA 1.320 12 residues pruned to eliminate duplicates Z: 21 32.523 2.171 1.068 0.837 0.950 0.650 CA 1.276 21 residues pruned to eliminate duplicates Z: 11 19.410 1.933 0.871 0.887 1.000 0.900 CA 1.224 Z: 21 19.448 2.027 0.493 0.903 1.000 0.850 CA 1.025 21 residues pruned to eliminate duplicates Z: 79 40.110 2.009 0.725 0.533 0.897 0.641 CB 1.414 77 residues pruned to eliminate duplicates Z: 86 47.591 2.059 0.848 0.540 0.906 0.565 CB 1.440 74 residues pruned to eliminate duplicates Z: 16 26.362 2.073 0.740 0.890 1.000 0.800 CB 1.358 16 residues pruned to eliminate duplicates Z: 19 11.514 1.833 0.813 0.299 0.833 0.333 CB 1.227 9 residues pruned to eliminate duplicates Z: 15 24.398 1.942 0.876 0.882 1.000 0.857 CA 1.295 15 residues pruned to eliminate duplicates Z: 11 16.733 1.942 0.741 0.849 1.000 1.000 CA 1.160 11 residues pruned to eliminate duplicates Z: 94 64.233 2.094 1.010 0.668 0.968 0.613 CB 1.399 65 residues pruned to eliminate duplicates Z: 11 13.767 2.120 0.198 0.902 1.000 0.700 CB 1.224 11 residues pruned to eliminate duplicates Z: 15 25.134 2.060 0.823 0.849 0.929 0.786 CB 1.428 15 residues pruned to eliminate duplicates Z: 15 16.781 1.768 0.770 0.841 1.000 0.857 CA 1.069 15 residues pruned to eliminate duplicates Z: 36 34.411 2.098 0.932 0.565 0.914 0.714 CB 1.474 36 residues pruned to eliminate duplicates Z: 12 20.261 1.832 0.841 0.892 1.000 0.818 CA 1.302 11 residues pruned to eliminate duplicates Z: 16 22.443 2.088 0.703 0.859 0.867 0.867 CA 1.384 16 residues pruned to eliminate duplicates Z: 25 42.274 2.142 1.244 0.892 0.958 0.708 CA 1.346 25 residues pruned to eliminate duplicates Z: 13 25.105 2.189 1.378 0.862 0.750 0.417 CA 1.363 13 residues pruned to eliminate duplicates Z: 19 34.500 2.053 1.423 0.731 0.944 0.667 CB 1.406 11 residues pruned to eliminate duplicates Z: 11 22.363 1.879 1.023 0.850 1.000 0.800 CA 1.377 12 residues pruned to eliminate duplicates Z: 11 21.999 1.862 1.282 0.902 1.000 0.900 CB 1.167 11 residues pruned to eliminate duplicates Z: 17 24.793 1.871 0.992 0.855 1.000 0.812 CB 1.227 17 residues pruned to eliminate duplicates Z: 15 27.526 2.128 0.901 0.919 1.000 0.929 CA 1.282 15 residues pruned to eliminate duplicates Z: 100 49.877 2.059 0.784 0.554 0.919 0.566 CB 1.409 100 residues pruned to eliminate duplicates Z: 14 23.866 2.055 0.876 0.903 0.923 0.769 CB 1.326 14 residues pruned to eliminate duplicates Z: 19 30.723 2.240 0.756 0.883 0.944 0.833 CA 1.410 19 residues pruned to eliminate duplicates Z: 13 20.595 2.082 0.461 0.900 1.000 0.750 CA 1.396 13 residues pruned to eliminate duplicates Z: 12 16.284 1.869 0.662 0.820 1.000 0.818 CA 1.197 12 residues pruned to eliminate duplicates Z: 51 24.955 1.939 0.536 0.499 0.860 0.600 CB 1.380 51 residues pruned to eliminate duplicates Z: 28 19.843 1.809 0.790 0.527 0.889 0.519 CA 1.291 15 residues pruned to eliminate duplicates Z: 17 17.175 1.951 0.472 0.829 0.938 0.750 CA 1.200 17 residues pruned to eliminate duplicates Z: 12 18.207 1.857 0.993 0.819 1.000 0.636 CA 1.125 12 residues pruned to eliminate duplicates Z: 26 8.110 1.646 0.654 0.318 0.680 0.440 CB 1.071 26 residues pruned to eliminate duplicates Z: 110 56.476 2.106 0.799 0.576 0.936 0.651 CB 1.418 110 residues pruned to eliminate duplicates Z: 128 60.951 2.102 0.810 0.564 0.929 0.724 CB 1.439 128 residues pruned to eliminate duplicates Z: 35 29.877 2.039 0.877 0.599 0.912 0.618 CB 1.336 35 residues pruned to eliminate duplicates Z: 24 24.518 2.065 0.453 0.931 1.000 0.957 CA 1.190 24 residues pruned to eliminate duplicates Z: 14 20.238 2.221 0.332 0.934 1.000 1.000 CA 1.324 14 residues pruned to eliminate duplicates Z: 12 21.947 2.057 0.750 0.865 1.000 0.909 CB 1.346 12 residues pruned to eliminate duplicates Z: 73 44.939 2.078 0.833 0.559 0.917 0.667 CB 1.432 73 residues pruned to eliminate duplicates Z: 32 29.221 1.950 1.144 0.557 0.935 0.613 CB 1.269 31 residues pruned to eliminate duplicates Z: 93 59.474 2.091 0.963 0.632 0.957 0.663 CB 1.395 93 residues pruned to eliminate duplicates Z: 15 13.987 1.952 0.418 0.884 0.929 0.857 CA 1.051 15 residues pruned to eliminate duplicates Z: 12 21.871 1.858 0.892 0.914 1.000 0.727 CA 1.328 12 residues pruned to eliminate duplicates Z: 14 26.032 2.173 0.669 0.865 1.000 0.846 CA 1.458 14 residues pruned to eliminate duplicates Z: 11 15.908 2.061 0.841 0.491 1.000 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 16 25.872 2.189 0.577 0.900 1.000 1.000 CA 1.382 16 residues pruned to eliminate duplicates Z: 16 12.944 1.809 0.655 0.362 0.933 0.733 CB 1.388 16 residues pruned to eliminate duplicates Z: 134 57.309 2.068 0.818 0.504 0.932 0.639 CB 1.413 132 residues pruned to eliminate duplicates Z: 13 15.838 1.913 0.487 0.836 1.000 0.917 CA 1.203 13 residues pruned to eliminate duplicates Z: 8 3.698 1.644 0.311 0.530 0.857 0.571 CB 0.735 Z: 21 34.267 2.090 1.001 0.927 1.000 0.950 CA 1.285 21 residues pruned to eliminate duplicates Z: 44 28.634 2.101 0.690 0.459 0.884 0.488 CB 1.452 44 residues pruned to eliminate duplicates Z: 25 49.685 2.129 1.226 0.914 1.000 0.542 CA 1.513 25 residues pruned to eliminate duplicates Z: 23 11.172 1.583 0.832 0.346 0.864 0.545 CB 1.124 23 residues pruned to eliminate duplicates Z: 12 18.681 2.215 0.270 0.917 1.000 0.909 CA 1.413 12 residues pruned to eliminate duplicates Z: 59 38.464 1.995 0.735 0.591 0.931 0.638 CA 1.436 59 residues pruned to eliminate duplicates Z: 17 22.235 2.002 1.188 0.477 0.938 0.562 CB 1.386 12 residues pruned to eliminate duplicates Z: 8 10.968 1.671 0.889 0.636 1.000 0.857 CB 1.156 Z: 14 28.100 2.111 1.034 0.933 1.000 0.769 CB 1.266 14 residues pruned to eliminate duplicates Z: 18 19.554 1.952 0.676 0.872 0.941 0.824 CB 1.122 18 residues pruned to eliminate duplicates Z: 15 14.196 1.700 0.587 0.836 0.929 0.786 CA 1.133 15 residues pruned to eliminate duplicates Z: 51 35.384 2.043 0.955 0.537 0.840 0.700 CB 1.439 51 residues pruned to eliminate duplicates Z: 13 18.148 1.802 0.643 0.868 1.000 0.833 CA 1.294 12 residues pruned to eliminate duplicates Z: 17 24.730 1.933 1.089 0.844 0.938 0.625 CB 1.215 17 residues pruned to eliminate duplicates Z: 21 32.481 2.133 0.989 0.887 0.950 0.650 CA 1.299 21 residues pruned to eliminate duplicates Z: 15 19.476 2.022 1.142 0.482 0.857 0.429 CA 1.428 15 residues pruned to eliminate duplicates Z: 68 37.184 1.995 0.742 0.603 0.910 0.672 CB 1.301 68 residues pruned to eliminate duplicates Z: 16 28.158 2.006 0.993 0.932 1.000 0.867 CB 1.270 16 residues pruned to eliminate duplicates Z: 30 29.821 2.120 0.776 0.649 0.897 0.621 CA 1.428 30 residues pruned to eliminate duplicates Z: 47 30.237 1.996 0.711 0.479 0.978 0.739 CA 1.363 51 residues pruned to eliminate duplicates Z: 15 23.044 2.059 0.914 0.839 0.857 0.357 CB 1.362 15 residues pruned to eliminate duplicates Z: 10 8.567 1.577 0.745 0.689 0.778 0.778 CA 1.122 Z: 67 46.758 2.017 1.069 0.575 0.924 0.515 CA 1.388 65 residues pruned to eliminate duplicates Z: 69 42.569 2.046 0.922 0.606 0.912 0.632 CB 1.302 60 residues pruned to eliminate duplicates Z: 14 17.288 2.101 0.509 0.825 0.923 0.846 CA 1.236 14 residues pruned to eliminate duplicates Z: 14 21.937 2.130 0.730 0.899 0.923 0.769 CA 1.279 14 residues pruned to eliminate duplicates Z: 6 12.413 1.844 0.723 0.855 1.000 1.000 CB 1.290 7 residues pruned to eliminate duplicates Z: 9 6.379 1.756 -0.036 0.621 0.875 0.625 CB 1.359 Z: 12 14.321 1.744 1.246 0.403 0.818 0.455 CA 1.493 12 residues pruned to eliminate duplicates Z: 19 17.538 1.891 0.728 0.454 0.944 0.611 CB 1.404 19 residues pruned to eliminate duplicates Z: 17 24.576 2.016 0.871 0.907 1.000 0.875 CB 1.158 17 residues pruned to eliminate duplicates Z: 15 17.686 1.769 0.800 0.843 1.000 0.714 CA 1.105 15 residues pruned to eliminate duplicates Z: 14 16.404 1.890 0.942 0.527 0.846 0.692 CB 1.426 16 residues pruned to eliminate duplicates Z: 16 22.197 2.034 1.007 0.816 0.867 0.733 CB 1.231 16 residues pruned to eliminate duplicates Z: 13 17.860 1.969 0.496 0.829 1.000 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 14 22.362 2.038 0.523 0.927 1.000 0.846 CA 1.400 14 residues pruned to eliminate duplicates Z: 12 11.764 1.791 0.817 0.910 0.909 0.909 CA 0.850 12 residues pruned to eliminate duplicates Z: 118 59.000 2.021 0.971 0.608 0.940 0.598 CB 1.315 118 residues pruned to eliminate duplicates Z: 45 32.737 2.069 0.744 0.541 0.909 0.523 CB 1.446 45 residues pruned to eliminate duplicates Z: 68 44.513 2.020 0.993 0.609 0.940 0.716 CB 1.296 68 residues pruned to eliminate duplicates Z: 125 59.656 2.088 0.819 0.578 0.911 0.702 CB 1.435 125 residues pruned to eliminate duplicates Z: 12 22.730 1.880 0.764 0.893 1.000 0.909 CA 1.484 13 residues pruned to eliminate duplicates Z: 45 39.841 2.112 0.942 0.574 0.955 0.591 CB 1.428 45 residues pruned to eliminate duplicates Z: 20 25.731 1.889 1.056 0.816 0.947 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 13 16.608 1.790 0.787 0.802 1.000 0.833 CA 1.152 12 residues pruned to eliminate duplicates Z: 15 14.557 1.948 0.656 0.863 0.929 0.857 CA 0.952 15 residues pruned to eliminate duplicates Z: 10 16.792 2.076 0.645 0.888 1.000 0.778 CA 1.181 10 residues pruned to eliminate duplicates Z: 13 28.511 2.183 0.779 0.924 1.000 1.000 CA 1.488 13 residues pruned to eliminate duplicates Z: 15 17.182 1.803 0.759 0.826 0.929 0.714 CB 1.176 15 residues pruned to eliminate duplicates Z: 14 10.138 1.706 0.580 0.512 0.846 0.538 CB 1.219 13 residues pruned to eliminate duplicates Z: 66 39.717 1.970 0.801 0.573 0.938 0.615 CB 1.379 66 residues pruned to eliminate duplicates Z: 16 22.227 1.977 0.739 0.918 1.000 1.000 CB 1.178 16 residues pruned to eliminate duplicates Z: 13 16.480 1.875 0.628 0.867 1.000 0.917 CB 1.141 13 residues pruned to eliminate duplicates Z: 12 22.434 1.877 1.026 0.886 1.000 0.909 CA 1.284 12 residues pruned to eliminate duplicates Z: 13 18.245 1.774 0.747 0.894 1.000 1.000 CA 1.219 13 residues pruned to eliminate duplicates Z: 82 36.516 1.964 0.757 0.485 0.889 0.556 CB 1.343 73 residues pruned to eliminate duplicates Z: 6 2.523 1.783 -0.046 0.278 0.600 0.400 CA 1.421 Z: 106 47.110 2.028 0.782 0.538 0.905 0.581 CB 1.355 106 residues pruned to eliminate duplicates Z: 11 14.444 2.131 0.519 0.873 0.900 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 70 38.677 2.027 0.850 0.591 0.884 0.725 CB 1.287 70 residues pruned to eliminate duplicates Z: 13 3.361 1.551 0.290 0.330 0.750 0.417 CB 0.780 Z: 19 15.078 1.823 0.511 0.510 0.889 0.556 CA 1.437 19 residues pruned to eliminate duplicates Z: 20 43.018 2.141 1.312 0.946 1.000 0.737 CB 1.379 20 residues pruned to eliminate duplicates Z: 36 21.025 1.775 0.554 0.499 0.886 0.714 CB 1.455 36 residues pruned to eliminate duplicates Z: 15 14.446 1.919 0.431 0.892 1.000 0.929 CA 1.010 15 residues pruned to eliminate duplicates Z: 10 3.948 1.682 -0.019 0.428 0.778 0.556 CB 1.105 Z: 20 37.414 2.121 1.345 0.947 1.000 0.421 CB 1.193 20 residues pruned to eliminate duplicates Z: 12 21.444 2.147 0.657 0.896 0.909 0.818 CA 1.431 12 residues pruned to eliminate duplicates Z: 21 32.697 2.129 1.133 0.849 0.900 0.850 CA 1.325 21 residues pruned to eliminate duplicates Z: 7 6.911 1.644 0.102 0.708 1.000 0.667 CB 1.290 Z: 27 33.834 2.136 0.773 0.733 1.000 0.808 CA 1.421 27 residues pruned to eliminate duplicates 8 1.764 1.598 -0.132 0.477 0.714 0.571 CB 0.689 ? Z: 19 43.215 2.126 1.280 0.940 1.000 0.500 CA 1.459 19 residues pruned to eliminate duplicates Z: 20 25.956 1.998 0.838 0.668 1.000 0.632 CB 1.388 20 residues pruned to eliminate duplicates Z: 21 26.248 1.961 0.957 0.649 1.000 0.750 CB 1.331 21 residues pruned to eliminate duplicates Z: 10 16.291 1.920 0.819 0.898 0.889 0.889 CA 1.251 10 residues pruned to eliminate duplicates Z: 68 33.266 1.965 0.768 0.478 0.866 0.612 CB 1.381 68 residues pruned to eliminate duplicates Z: 18 15.895 1.857 0.820 0.586 0.824 0.706 CA 1.275 18 residues pruned to eliminate duplicates 6 1.699 1.259 0.337 0.448 0.600 0.600 CA 0.794 ? Z: 11 6.476 1.618 0.656 0.261 0.900 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 2.542 1.574 0.217 0.289 0.600 0.400 O 1.253 Z: 6 4.712 1.468 0.244 0.814 1.000 0.800 N 0.878 Z: 34 30.269 2.070 0.889 0.575 0.879 0.636 CA 1.426 34 residues pruned to eliminate duplicates Z: 33 29.581 2.076 0.785 0.637 0.906 0.594 CA 1.368 33 residues pruned to eliminate duplicates Z: 20 10.280 1.745 0.399 0.460 0.789 0.526 N 1.274 20 residues pruned to eliminate duplicates Z: 64 46.908 2.067 0.975 0.564 0.937 0.603 CB 1.452 64 residues pruned to eliminate duplicates Z: 14 17.534 2.185 0.211 0.909 1.000 1.000 CA 1.304 14 residues pruned to eliminate duplicates Z: 112 65.434 2.075 1.002 0.625 0.955 0.640 CB 1.391 112 residues pruned to eliminate duplicates Z: 13 16.597 1.806 0.544 0.908 1.000 0.833 CA 1.221 13 residues pruned to eliminate duplicates Z: 25 33.231 2.156 0.862 0.913 1.000 1.000 CA 1.196 25 residues pruned to eliminate duplicates Z: 9 11.791 1.642 0.572 0.709 1.000 0.625 CA 1.336 10 residues pruned to eliminate duplicates Z: 10 4.996 1.741 0.172 0.510 0.667 0.333 CB 1.213 10 residues pruned to eliminate duplicates Z: 7 2.232 1.665 -0.225 0.493 0.667 0.500 CB 1.067 3 residues pruned to eliminate duplicates Z: 10 12.778 2.130 0.127 0.918 1.000 1.000 CA 1.252 10 residues pruned to eliminate duplicates Z: 14 16.122 1.824 0.867 0.770 0.846 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 15 25.541 2.205 0.543 0.914 1.000 0.929 CA 1.419 15 residues pruned to eliminate duplicates Z: 96 63.037 2.093 1.045 0.635 0.947 0.621 CB 1.406 96 residues pruned to eliminate duplicates Z: 50 37.362 2.136 0.845 0.537 0.918 0.776 CB 1.422 50 residues pruned to eliminate duplicates Z: 82 48.493 2.111 0.816 0.574 0.938 0.679 CA 1.395 82 residues pruned to eliminate duplicates Z: 76 45.577 2.098 0.808 0.570 0.920 0.613 CB 1.409 76 residues pruned to eliminate duplicates Z: 14 7.190 1.802 0.314 0.330 0.846 0.462 CA 1.198 20 residues pruned to eliminate duplicates Z: 14 6.059 1.607 0.090 0.479 0.846 0.538 CB 1.158 7 residues pruned to eliminate duplicates Z: 15 11.567 1.825 0.433 0.384 0.929 0.714 CB 1.441 15 residues pruned to eliminate duplicates Z: 61 35.709 2.006 0.706 0.553 0.933 0.650 CB 1.370 61 residues pruned to eliminate duplicates Z: 12 18.367 1.910 0.528 0.839 1.000 0.818 CA 1.417 12 residues pruned to eliminate duplicates Z: 40 22.226 1.791 0.703 0.487 0.897 0.667 CB 1.318 40 residues pruned to eliminate duplicates Z: 8 6.445 1.585 0.536 0.287 1.000 0.571 CB 1.271 Z: 9 12.435 1.911 0.817 0.744 0.875 0.750 CB 1.163 Z: 62 39.642 2.000 0.775 0.593 0.934 0.639 CA 1.400 62 residues pruned to eliminate duplicates Z: 9 19.243 1.906 0.827 0.725 1.000 0.875 CA 1.595 Z: 119 60.467 2.027 0.920 0.610 0.915 0.627 CB 1.408 119 residues pruned to eliminate duplicates Z: 7 6.602 1.727 0.208 0.650 1.000 0.667 CB 1.124 Z: 70 47.800 2.115 0.857 0.540 0.928 0.594 CB 1.520 70 residues pruned to eliminate duplicates Z: 11 18.151 2.114 0.679 0.890 1.000 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 8 6.640 1.672 0.337 0.713 0.857 0.714 CA 1.079 Z: 8 7.529 1.794 0.770 0.558 0.857 0.714 CB 0.988 9 residues pruned to eliminate duplicates Z: 122 54.107 2.016 0.778 0.589 0.934 0.686 CB 1.350 122 residues pruned to eliminate duplicates Z: 13 16.575 1.830 0.639 0.874 1.000 0.833 CA 1.161 13 residues pruned to eliminate duplicates Z: 11 20.417 1.931 0.618 0.886 1.000 0.800 CA 1.491 11 residues pruned to eliminate duplicates Z: 11 7.346 1.706 0.552 0.479 0.900 0.600 CB 0.996 11 residues pruned to eliminate duplicates Z: 14 15.852 1.827 0.902 0.845 0.923 0.769 CA 1.019 14 residues pruned to eliminate duplicates Z: 9 5.625 1.636 -0.116 0.691 1.000 0.875 C 1.154 11 residues pruned to eliminate duplicates Z: 9 11.265 1.907 0.714 0.502 0.875 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 12 25.296 1.913 0.939 0.929 1.000 0.909 CA 1.439 12 residues pruned to eliminate duplicates Z: 17 23.820 2.053 0.925 0.822 0.938 0.812 CB 1.215 17 residues pruned to eliminate duplicates Z: 12 4.871 1.574 0.177 0.413 0.818 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 22 21.165 1.920 1.082 0.540 0.905 0.619 CB 1.228 22 residues pruned to eliminate duplicates Z: 24 29.493 2.149 0.595 0.905 1.000 0.913 CA 1.276 24 residues pruned to eliminate duplicates Z: 25 29.168 2.120 0.726 0.885 0.917 0.833 CA 1.281 25 residues pruned to eliminate duplicates Z: 7 7.355 1.639 0.853 0.611 1.000 0.667 CB 0.890 6 residues pruned to eliminate duplicates Z: 15 22.209 2.026 0.702 0.918 1.000 0.929 CB 1.214 15 residues pruned to eliminate duplicates Z: 8 3.310 1.397 0.065 0.436 0.857 0.286 CB 1.049 8 residues pruned to eliminate duplicates Z: 48 35.055 2.039 0.952 0.601 0.894 0.681 CB 1.306 48 residues pruned to eliminate duplicates Z: 15 23.094 2.193 0.457 0.892 1.000 0.857 CA 1.388 15 residues pruned to eliminate duplicates Z: 37 21.656 1.843 0.765 0.444 0.861 0.444 CB 1.365 46 residues pruned to eliminate duplicates Z: 9 25.010 2.125 1.203 0.924 1.000 0.750 CA 1.327 9 residues pruned to eliminate duplicates Z: 8 6.152 1.580 0.574 0.671 0.857 0.714 N 0.932 Z: 12 22.108 1.900 0.836 0.904 1.000 0.818 CA 1.361 12 residues pruned to eliminate duplicates Z: 11 16.881 2.159 0.444 0.905 1.000 0.900 CB 1.219 11 residues pruned to eliminate duplicates Z: 21 15.681 1.973 0.493 0.635 0.900 0.850 CA 1.165 21 residues pruned to eliminate duplicates Z: 10 8.272 1.777 0.925 0.684 0.778 0.444 CB 0.875 Z: 8 4.551 1.627 -0.127 0.800 1.000 1.000 CB 0.931 7 residues pruned to eliminate duplicates Z: 39 26.902 1.995 0.765 0.543 0.895 0.684 CB 1.327 39 residues pruned to eliminate duplicates Z: 34 21.698 1.841 0.530 0.494 0.909 0.667 CB 1.483 34 residues pruned to eliminate duplicates Z: 10 9.810 1.697 0.783 0.494 0.778 0.778 O 1.398 Z: 8 7.832 1.686 0.616 0.560 0.857 0.571 CA 1.197 6 residues pruned to eliminate duplicates Z: 9 7.122 1.628 0.830 0.618 0.875 0.875 CB 0.864 9 residues pruned to eliminate duplicates Z: 11 21.386 2.189 0.780 0.867 0.900 0.900 CA 1.410 11 residues pruned to eliminate duplicates Z: 93 52.088 2.098 0.782 0.649 0.880 0.739 CA 1.437 93 residues pruned to eliminate duplicates Z: 10 9.083 1.931 0.443 0.868 0.889 0.889 CB 0.894 10 residues pruned to eliminate duplicates Z: 38 33.034 2.114 0.836 0.511 0.946 0.730 CA 1.462 38 residues pruned to eliminate duplicates Z: 6 4.185 1.627 0.816 0.300 0.800 0.400 CB 0.990 Z: 39 24.716 2.041 0.559 0.539 0.868 0.553 CB 1.396 39 residues pruned to eliminate duplicates Z: 7 3.398 1.745 0.093 0.486 0.833 0.333 CB 0.885 7 residues pruned to eliminate duplicates Z: 9 3.520 1.603 0.482 0.426 0.625 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 32 16.730 1.764 0.440 0.461 0.903 0.645 CA 1.363 32 residues pruned to eliminate duplicates Z: 6 5.475 1.382 0.463 0.745 1.000 0.800 CA 0.973 Z: 13 5.487 1.514 0.453 0.316 0.833 0.417 CB 1.059 13 residues pruned to eliminate duplicates Z: 13 15.665 1.851 0.913 0.550 0.917 0.667 CA 1.327 13 residues pruned to eliminate duplicates Z: 25 14.392 1.797 0.716 0.401 0.875 0.625 CB 1.208 25 residues pruned to eliminate duplicates Z: 21 28.428 2.088 0.835 0.876 1.000 0.750 CA 1.205 21 residues pruned to eliminate duplicates Z: 14 24.197 2.083 0.688 0.893 1.000 0.692 CA 1.370 14 residues pruned to eliminate duplicates Z: 13 22.883 1.964 0.780 0.884 1.000 0.917 CB 1.365 13 residues pruned to eliminate duplicates Z: 11 8.609 1.718 0.519 0.520 0.800 0.600 O 1.279 Z: 42 40.968 2.112 0.992 0.612 0.951 0.707 CB 1.437 42 residues pruned to eliminate duplicates Z: 47 34.415 2.006 0.805 0.564 0.935 0.543 CA 1.408 47 residues pruned to eliminate duplicates Z: 26 21.609 1.856 1.029 0.535 0.840 0.560 CB 1.320 26 residues pruned to eliminate duplicates Z: 50 45.940 2.047 1.100 0.648 0.939 0.551 CB 1.416 50 residues pruned to eliminate duplicates Z: 23 10.606 1.614 0.770 0.363 0.818 0.636 CB 1.122 32 residues pruned to eliminate duplicates Z: 21 7.526 1.660 0.629 0.330 0.850 0.500 CB 0.882 Z: 15 10.517 1.753 0.470 0.525 0.857 0.643 CB 1.242 9 residues pruned to eliminate duplicates Z: 15 15.706 1.907 0.795 0.884 0.929 0.857 CA 0.954 15 residues pruned to eliminate duplicates Z: 20 8.261 1.641 0.587 0.282 0.842 0.474 CB 1.106 Z: 8 2.721 1.393 0.207 0.467 0.714 0.714 N 0.886 Z: 20 34.571 2.120 1.038 0.907 1.000 0.842 CA 1.304 20 residues pruned to eliminate duplicates Z: 7 6.342 1.654 0.322 0.579 1.000 0.333 CB 1.097 Z: 19 12.444 1.769 0.622 0.418 0.889 0.556 CA 1.253 18 residues pruned to eliminate duplicates Z: 8 4.320 1.644 -0.318 0.718 1.000 0.714 C 1.195 8 residues pruned to eliminate duplicates Z: 10 16.061 2.009 0.716 0.837 1.000 0.889 CA 1.161 10 residues pruned to eliminate duplicates Z: 26 29.494 2.137 0.804 0.843 1.000 0.760 CA 1.140 26 residues pruned to eliminate duplicates Z: 7 7.506 1.609 0.810 0.728 0.833 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 17 18.146 2.001 0.806 0.368 0.938 0.500 CB 1.542 17 residues pruned to eliminate duplicates Z: 15 10.191 1.730 0.441 0.464 0.786 0.571 CB 1.442 15 residues pruned to eliminate duplicates Z: 66 32.574 1.942 0.676 0.546 0.877 0.646 CB 1.353 66 residues pruned to eliminate duplicates Z: 7 7.822 1.553 0.786 0.648 0.833 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 6 2.592 1.529 0.331 0.422 0.600 0.400 CB 1.029 Z: 7 2.847 1.409 1.311 0.247 0.500 0.500 O 0.956 4 residues pruned to eliminate duplicates Z: 27 29.231 2.016 0.726 0.915 1.000 0.846 CA 1.165 27 residues pruned to eliminate duplicates Z: 67 44.961 2.019 1.072 0.567 0.955 0.530 CB 1.299 67 residues pruned to eliminate duplicates Z: 28 26.103 1.950 0.932 0.612 0.889 0.519 CB 1.348 28 residues pruned to eliminate duplicates Z: 29 20.664 1.817 0.689 0.494 0.893 0.679 CB 1.433 29 residues pruned to eliminate duplicates Z: 29 20.707 1.813 0.609 0.547 0.964 0.643 CB 1.329 29 residues pruned to eliminate duplicates Z: 112 62.484 2.071 0.997 0.602 0.928 0.559 CB 1.402 112 residues pruned to eliminate duplicates Z: 7 6.954 1.827 -0.149 0.694 1.000 0.667 CB 1.529 Z: 15 15.931 1.790 0.915 0.549 0.929 0.786 CB 1.275 15 residues pruned to eliminate duplicates Z: 6 2.991 1.579 -0.079 0.730 1.000 0.600 CB 0.748 Z: 10 3.872 1.558 -0.064 0.474 0.778 0.667 N 1.167 8 residues pruned to eliminate duplicates Z: 20 7.804 1.788 0.375 0.444 0.895 0.579 CB 0.862 31 residues pruned to eliminate duplicates Z: 6 10.635 1.895 0.526 0.705 1.000 0.800 CB 1.365 7 residues pruned to eliminate duplicates Z: 7 5.162 1.876 -0.042 0.654 0.833 0.833 N 1.220 Z: 8 2.866 1.638 0.559 0.222 0.714 0.286 CB 0.823 5 residues pruned to eliminate duplicates Z: 115 57.215 2.043 0.970 0.591 0.912 0.579 CB 1.337 115 residues pruned to eliminate duplicates Z: 88 49.935 2.071 0.844 0.538 0.943 0.747 CA 1.433 88 residues pruned to eliminate duplicates Z: 6 2.935 1.472 0.493 0.100 0.800 0.400 CB 1.244 Z: 6 2.345 1.271 0.117 0.455 1.000 0.200 CA 0.773 Z: 10 8.734 1.867 0.519 0.455 0.889 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 7 2.332 1.429 -0.212 0.349 1.000 0.500 CB 0.995 7 residues pruned to eliminate duplicates 7 1.418 1.386 0.221 0.311 0.500 0.500 CB 0.844 ? Z: 12 18.678 1.952 1.018 0.737 1.000 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 26 32.469 2.123 0.949 0.882 1.000 0.680 CA 1.136 26 residues pruned to eliminate duplicates Z: 13 26.062 2.183 0.669 0.934 1.000 0.833 CA 1.440 13 residues pruned to eliminate duplicates Z: 45 38.825 2.040 1.059 0.645 0.864 0.432 CB 1.410 45 residues pruned to eliminate duplicates Z: 17 28.154 1.947 1.065 0.926 0.938 0.812 CB 1.309 17 residues pruned to eliminate duplicates Z: 9 13.186 1.747 0.822 0.767 1.000 0.750 CB 1.156 9 residues pruned to eliminate duplicates Z: 12 16.274 1.677 0.856 0.818 1.000 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 12 20.990 2.121 0.960 0.893 0.909 0.727 CB 1.202 12 residues pruned to eliminate duplicates Z: 15 6.118 1.637 0.387 0.438 0.786 0.571 CB 0.978 7 residues pruned to eliminate duplicates Z: 25 26.907 2.036 0.883 0.583 1.000 0.542 CB 1.322 25 residues pruned to eliminate duplicates Z: 22 26.307 2.035 0.793 0.853 0.952 0.810 CA 1.220 22 residues pruned to eliminate duplicates Z: 7 7.033 1.698 0.647 0.534 0.833 0.500 CA 1.191 Z: 12 3.227 1.479 0.059 0.501 0.727 0.455 CB 0.854 12 residues pruned to eliminate duplicates Z: 124 56.790 2.063 0.766 0.574 0.894 0.634 CB 1.464 124 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.992 1.491 0.651 0.322 0.857 0.429 N 1.088 7 residues pruned to eliminate duplicates Z: 6 4.426 1.600 0.335 0.215 1.000 0.400 CB 1.296 6 residues pruned to eliminate duplicates Z: 10 7.734 1.667 0.449 0.606 0.778 0.667 CB 1.241 Z: 6 4.333 1.420 0.420 0.457 1.000 0.800 CA 1.004 6 residues pruned to eliminate duplicates Z: 13 7.710 1.534 0.765 0.451 0.750 0.583 CA 1.153 14 residues pruned to eliminate duplicates Z: 6 6.303 1.555 0.806 0.415 1.000 0.600 CA 1.097 7 residues pruned to eliminate duplicates Z: 8 2.895 1.448 1.155 0.139 0.714 0.143 CA 0.768 Z: 6 4.621 1.483 0.829 0.362 0.800 0.600 O 1.105 6 residues pruned to eliminate duplicates Z: 82 48.712 2.134 0.751 0.539 0.926 0.630 CB 1.505 90 residues pruned to eliminate duplicates Z: 115 52.409 2.022 0.877 0.532 0.921 0.640 CB 1.361 115 residues pruned to eliminate duplicates Z: 29 28.800 2.129 0.740 0.587 0.893 0.607 CA 1.513 29 residues pruned to eliminate duplicates Z: 125 61.015 2.113 0.778 0.573 0.927 0.685 CB 1.466 125 residues pruned to eliminate duplicates Z: 196 74.802 2.072 0.851 0.546 0.923 0.610 CB 1.446 196 residues pruned to eliminate duplicates Z: 84 47.024 2.097 0.830 0.511 0.892 0.711 CB 1.493 84 residues pruned to eliminate duplicates Z: 37 27.153 2.030 0.741 0.510 0.917 0.500 CB 1.384 37 residues pruned to eliminate duplicates Z: 45 36.853 2.032 0.976 0.492 0.932 0.591 CB 1.496 45 residues pruned to eliminate duplicates Z: 28 22.776 2.057 0.674 0.530 0.889 0.630 CB 1.390 28 residues pruned to eliminate duplicates Z: 72 34.470 2.014 0.631 0.466 0.930 0.676 CA 1.386 63 residues pruned to eliminate duplicates Z: 16 21.215 2.064 0.546 0.797 0.933 0.800 CA 1.418 16 residues pruned to eliminate duplicates Z: 48 34.674 2.057 0.725 0.472 0.957 0.660 CB 1.532 48 residues pruned to eliminate duplicates Z: 27 25.620 2.025 0.752 0.597 0.923 0.538 CB 1.399 27 residues pruned to eliminate duplicates Z: 137 61.359 2.083 0.739 0.573 0.926 0.699 CB 1.462 137 residues pruned to eliminate duplicates Z: 104 54.560 2.051 0.855 0.528 0.942 0.641 CB 1.459 104 residues pruned to eliminate duplicates Z: 27 25.472 2.075 0.762 0.579 0.923 0.808 CA 1.373 27 residues pruned to eliminate duplicates Z: 74 46.686 2.093 0.844 0.564 0.918 0.712 CB 1.450 74 residues pruned to eliminate duplicates Z: 107 52.404 2.084 0.833 0.530 0.915 0.623 CB 1.413 107 residues pruned to eliminate duplicates Z: 73 47.826 2.112 0.830 0.559 0.931 0.708 CA 1.480 73 residues pruned to eliminate duplicates Z: 84 50.035 2.112 0.849 0.524 0.928 0.699 CA 1.481 84 residues pruned to eliminate duplicates Z: 30 19.254 1.970 0.620 0.504 0.862 0.552 CA 1.294 30 residues pruned to eliminate duplicates Z: 73 52.231 2.141 0.867 0.582 0.944 0.736 CA 1.506 73 residues pruned to eliminate duplicates Z: 80 49.382 2.086 0.810 0.559 0.949 0.595 CB 1.464 80 residues pruned to eliminate duplicates Z: 85 47.512 2.091 0.790 0.534 0.917 0.667 CB 1.460 85 residues pruned to eliminate duplicates Z: 77 46.084 2.094 0.874 0.541 0.882 0.697 CA 1.467 77 residues pruned to eliminate duplicates Z: 28 25.861 2.067 0.690 0.559 0.963 0.741 CA 1.397 28 residues pruned to eliminate duplicates Z: 107 48.507 2.077 0.695 0.533 0.896 0.670 CA 1.446 107 residues pruned to eliminate duplicates Z: 55 29.780 2.019 0.711 0.423 0.889 0.630 CB 1.430 55 residues pruned to eliminate duplicates Z: 112 52.231 2.053 0.775 0.552 0.928 0.658 CB 1.394 112 residues pruned to eliminate duplicates Z: 49 39.527 2.113 0.772 0.597 0.938 0.708 CB 1.482 49 residues pruned to eliminate duplicates Z: 49 29.621 1.996 0.686 0.511 0.896 0.688 CA 1.403 49 residues pruned to eliminate duplicates Z: 148 59.284 2.054 0.736 0.552 0.918 0.619 CB 1.419 148 residues pruned to eliminate duplicates Z: 114 53.133 2.057 0.762 0.572 0.920 0.673 CB 1.397 114 residues pruned to eliminate duplicates Z: 55 34.551 2.062 0.776 0.524 0.889 0.667 CB 1.410 55 residues pruned to eliminate duplicates Z: 143 58.305 2.051 0.797 0.552 0.908 0.641 CB 1.390 143 residues pruned to eliminate duplicates Z: 72 47.684 2.133 0.797 0.586 0.944 0.704 CB 1.440 72 residues pruned to eliminate duplicates Z: 103 51.693 2.046 0.799 0.584 0.912 0.696 CB 1.407 103 residues pruned to eliminate duplicates Z: 79 48.645 2.123 0.807 0.581 0.936 0.705 CA 1.420 79 residues pruned to eliminate duplicates Z: 76 52.128 2.097 0.919 0.584 0.933 0.720 CA 1.478 76 residues pruned to eliminate duplicates Z: 40 31.958 2.119 0.839 0.563 0.923 0.769 CB 1.339 40 residues pruned to eliminate duplicates Z: 45 33.999 2.076 0.873 0.553 0.909 0.705 CA 1.377 45 residues pruned to eliminate duplicates Z: 39 38.192 2.151 0.925 0.596 0.921 0.789 CB 1.481 39 residues pruned to eliminate duplicates Z: 48 34.491 2.108 0.818 0.510 0.915 0.638 CB 1.421 48 residues pruned to eliminate duplicates Z: 103 50.370 2.060 0.773 0.573 0.902 0.588 CB 1.410 103 residues pruned to eliminate duplicates Z: 107 59.875 2.043 0.925 0.604 0.934 0.632 CB 1.434 107 residues pruned to eliminate duplicates Z: 80 47.521 2.033 0.916 0.542 0.911 0.557 CB 1.445 80 residues pruned to eliminate duplicates Z: 123 54.053 2.088 0.766 0.554 0.893 0.631 CB 1.410 123 residues pruned to eliminate duplicates Z: 87 50.104 2.077 0.867 0.545 0.953 0.616 CB 1.399 87 residues pruned to eliminate duplicates Z: 86 47.454 2.070 0.830 0.525 0.894 0.635 CA 1.482 86 residues pruned to eliminate duplicates Z: 60 44.778 2.005 0.963 0.582 0.949 0.593 CB 1.442 60 residues pruned to eliminate duplicates Z: 53 36.773 2.094 0.932 0.554 0.904 0.596 CB 1.324 53 residues pruned to eliminate duplicates Z: 103 53.438 2.046 0.901 0.559 0.902 0.618 CB 1.424 103 residues pruned to eliminate duplicates Z: 55 44.107 2.078 0.925 0.608 0.889 0.593 CB 1.524 55 residues pruned to eliminate duplicates Z: 37 37.835 2.103 0.996 0.625 0.917 0.500 CB 1.457 37 residues pruned to eliminate duplicates Z: 81 47.754 2.113 0.897 0.551 0.887 0.663 CB 1.428 81 residues pruned to eliminate duplicates Z: 84 52.730 2.100 0.901 0.554 0.952 0.675 CA 1.444 84 residues pruned to eliminate duplicates Z: 64 43.896 2.100 0.740 0.619 0.937 0.651 CA 1.444 64 residues pruned to eliminate duplicates Z: 36 39.954 2.173 0.929 0.648 0.943 0.657 CB 1.488 36 residues pruned to eliminate duplicates Z: 63 37.219 2.082 0.823 0.560 0.871 0.500 CB 1.349 63 residues pruned to eliminate duplicates Z: 91 51.026 2.076 0.845 0.588 0.911 0.633 CB 1.417 91 residues pruned to eliminate duplicates Z: 101 55.347 2.038 0.906 0.577 0.920 0.650 CB 1.437 101 residues pruned to eliminate duplicates Z: 85 49.426 2.091 0.834 0.543 0.917 0.667 CB 1.470 85 residues pruned to eliminate duplicates Z: 79 47.647 2.019 0.940 0.577 0.923 0.731 CB 1.386 79 residues pruned to eliminate duplicates Z: 102 54.524 2.062 0.836 0.590 0.941 0.634 CB 1.397 102 residues pruned to eliminate duplicates Z: 47 38.055 2.107 0.887 0.566 0.913 0.609 CB 1.449 47 residues pruned to eliminate duplicates Z: 39 35.957 2.104 0.807 0.640 0.921 0.553 CB 1.461 39 residues pruned to eliminate duplicates Z: 80 45.505 2.107 0.769 0.547 0.911 0.658 CA 1.439 80 residues pruned to eliminate duplicates Z: 19 17.004 2.014 0.543 0.446 0.944 0.556 CB 1.444 19 residues pruned to eliminate duplicates Z: 98 49.671 2.080 0.777 0.560 0.918 0.619 CB 1.403 98 residues pruned to eliminate duplicates Z: 80 45.442 2.061 0.894 0.543 0.886 0.595 CB 1.417 91 residues pruned to eliminate duplicates Z: 102 53.301 2.055 0.808 0.575 0.941 0.604 CB 1.412 102 residues pruned to eliminate duplicates Z: 48 35.709 2.070 0.901 0.540 0.915 0.532 CB 1.391 48 residues pruned to eliminate duplicates Z: 54 35.074 2.048 0.715 0.582 0.925 0.604 CB 1.372 54 residues pruned to eliminate duplicates Z: 71 35.207 1.991 0.651 0.522 0.900 0.614 CB 1.391 71 residues pruned to eliminate duplicates Z: 102 47.899 2.037 0.719 0.550 0.921 0.594 CA 1.407 102 residues pruned to eliminate duplicates Z: 64 33.443 1.943 0.820 0.513 0.841 0.508 CB 1.397 64 residues pruned to eliminate duplicates Z: 33 22.869 2.018 0.730 0.518 0.844 0.469 CB 1.348 33 residues pruned to eliminate duplicates Z: 19 19.899 2.011 0.776 0.643 0.889 0.556 CB 1.293 19 residues pruned to eliminate duplicates Z: 63 34.877 1.995 0.775 0.547 0.887 0.565 CA 1.347 63 residues pruned to eliminate duplicates Z: 63 38.638 2.011 0.790 0.574 0.919 0.645 CB 1.381 63 residues pruned to eliminate duplicates Z: 31 16.050 1.875 0.564 0.409 0.867 0.433 CA 1.268 31 residues pruned to eliminate duplicates Z: 24 17.633 1.932 0.627 0.547 0.870 0.435 CB 1.285 24 residues pruned to eliminate duplicates Z: 24 19.352 1.974 0.683 0.540 0.913 0.522 CB 1.279 24 residues pruned to eliminate duplicates Z: 65 40.008 1.976 0.761 0.583 0.953 0.641 CB 1.393 65 residues pruned to eliminate duplicates Z: 59 38.829 2.040 0.765 0.573 0.931 0.690 CB 1.417 59 residues pruned to eliminate duplicates Z: 63 39.931 1.998 0.794 0.573 0.935 0.661 CA 1.409 63 residues pruned to eliminate duplicates Z: 69 34.863 1.966 0.696 0.514 0.912 0.632 CA 1.371 61 residues pruned to eliminate duplicates Z: 15 17.361 1.822 0.792 0.827 0.929 0.857 CA 1.153 15 residues pruned to eliminate duplicates Z: 138 65.456 2.055 0.887 0.579 0.942 0.664 CB 1.419 138 residues pruned to eliminate duplicates Z: 62 36.410 1.999 0.708 0.551 0.934 0.639 CA 1.390 62 residues pruned to eliminate duplicates Z: 141 52.957 2.014 0.765 0.503 0.900 0.600 CB 1.396 141 residues pruned to eliminate duplicates Z: 75 36.477 2.047 0.609 0.538 0.932 0.689 CA 1.330 75 residues pruned to eliminate duplicates Z: 66 33.242 1.983 0.587 0.553 0.923 0.662 CB 1.348 66 residues pruned to eliminate duplicates Z: 91 51.720 2.114 0.752 0.593 0.933 0.633 CB 1.443 91 residues pruned to eliminate duplicates Z: 66 34.970 1.974 0.737 0.537 0.908 0.677 CB 1.343 66 residues pruned to eliminate duplicates Z: 119 52.232 2.029 0.744 0.549 0.898 0.602 CB 1.441 119 residues pruned to eliminate duplicates Z: 53 35.031 2.074 0.577 0.593 0.942 0.692 CA 1.443 53 residues pruned to eliminate duplicates Z: 100 47.818 2.015 0.703 0.578 0.929 0.677 CB 1.399 100 residues pruned to eliminate duplicates Z: 16 20.331 2.012 1.039 0.674 0.867 0.733 CA 1.258 16 residues pruned to eliminate duplicates Z: 92 52.554 2.021 0.863 0.607 0.934 0.670 CB 1.415 96 residues pruned to eliminate duplicates Z: 15 22.541 2.000 0.618 0.905 1.000 0.857 CA 1.325 15 residues pruned to eliminate duplicates Z: 89 46.241 2.054 0.758 0.555 0.909 0.648 CA 1.423 53 residues pruned to eliminate duplicates Z: 13 24.048 2.106 0.910 0.902 1.000 0.833 CA 1.231 13 residues pruned to eliminate duplicates Z: 49 35.065 2.007 0.865 0.554 0.938 0.667 CB 1.369 49 residues pruned to eliminate duplicates Z: 52 35.889 2.037 0.814 0.607 0.863 0.725 CB 1.424 52 residues pruned to eliminate duplicates Z: 100 58.087 2.088 0.927 0.577 0.960 0.657 CB 1.403 100 residues pruned to eliminate duplicates Z: 63 42.457 2.005 0.826 0.595 0.952 0.645 CB 1.413 63 residues pruned to eliminate duplicates Z: 64 37.665 1.981 0.753 0.551 0.921 0.603 CB 1.412 64 residues pruned to eliminate duplicates Z: 55 35.865 2.067 0.702 0.570 0.907 0.704 CA 1.429 55 residues pruned to eliminate duplicates Z: 98 49.702 2.023 0.758 0.542 0.948 0.680 CB 1.435 89 residues pruned to eliminate duplicates Z: 6 2.199 1.693 0.406 0.213 0.600 0.200 CA 0.965 6 residues pruned to eliminate duplicates Z: 63 37.321 1.971 0.860 0.602 0.903 0.661 CB 1.299 63 residues pruned to eliminate duplicates Z: 54 33.811 2.036 0.657 0.567 0.925 0.660 CB 1.394 54 residues pruned to eliminate duplicates Z: 70 34.606 1.973 0.672 0.545 0.899 0.536 CB 1.345 70 residues pruned to eliminate duplicates Z: 24 20.053 1.954 0.691 0.511 0.913 0.565 CB 1.372 31 residues pruned to eliminate duplicates Z: 50 33.301 2.025 0.820 0.565 0.898 0.633 CA 1.350 50 residues pruned to eliminate duplicates Z: 26 18.544 1.838 0.780 0.473 0.880 0.520 CB 1.324 26 residues pruned to eliminate duplicates Z: 65 40.955 2.017 0.773 0.602 0.922 0.688 CB 1.410 65 residues pruned to eliminate duplicates Z: 65 31.889 1.942 0.710 0.544 0.906 0.641 CB 1.268 65 residues pruned to eliminate duplicates Z: 14 10.300 1.762 0.588 0.479 0.923 0.538 CA 1.130 14 residues pruned to eliminate duplicates Z: 19 16.930 1.864 0.691 0.596 0.833 0.500 CB 1.386 19 residues pruned to eliminate duplicates Z: 59 37.144 2.039 0.768 0.569 0.931 0.690 CB 1.359 59 residues pruned to eliminate duplicates Z: 115 50.219 2.016 0.858 0.541 0.904 0.623 CB 1.335 115 residues pruned to eliminate duplicates Z: 57 36.101 2.002 0.768 0.567 0.929 0.696 CA 1.376 57 residues pruned to eliminate duplicates Z: 110 55.007 2.045 0.809 0.542 0.954 0.743 CA 1.432 110 residues pruned to eliminate duplicates Z: 41 28.616 2.022 0.736 0.524 0.900 0.675 CA 1.398 41 residues pruned to eliminate duplicates Z: 7 8.383 1.865 1.025 0.455 0.833 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 66 40.382 2.010 0.818 0.579 0.938 0.646 CB 1.354 66 residues pruned to eliminate duplicates Z: 61 34.440 2.008 0.729 0.541 0.917 0.633 CB 1.342 61 residues pruned to eliminate duplicates Z: 57 42.166 2.035 0.869 0.600 0.964 0.679 CB 1.397 57 residues pruned to eliminate duplicates Z: 13 9.797 1.756 0.551 0.466 0.833 0.333 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 7.934 1.719 0.566 0.292 0.818 0.273 CB 1.371 12 residues pruned to eliminate duplicates Z: 11 11.102 1.826 0.754 0.434 0.900 0.400 CB 1.305 11 residues pruned to eliminate duplicates Z: 30 21.567 1.941 0.903 0.460 0.862 0.552 CB 1.310 30 residues pruned to eliminate duplicates Z: 74 38.181 1.982 0.777 0.488 0.904 0.616 CB 1.420 74 residues pruned to eliminate duplicates Z: 88 52.136 2.047 0.845 0.621 0.931 0.736 CB 1.419 88 residues pruned to eliminate duplicates Z: 45 32.792 2.057 0.857 0.511 0.932 0.659 CB 1.374 45 residues pruned to eliminate duplicates Z: 37 31.013 2.030 0.883 0.597 0.917 0.750 CB 1.346 37 residues pruned to eliminate duplicates Z: 63 33.558 1.984 0.735 0.481 0.935 0.613 CA 1.349 63 residues pruned to eliminate duplicates Z: 64 34.801 1.998 0.718 0.522 0.889 0.651 CB 1.407 64 residues pruned to eliminate duplicates Z: 52 39.993 2.077 0.858 0.544 0.961 0.667 CA 1.447 52 residues pruned to eliminate duplicates Z: 145 66.731 2.102 0.817 0.603 0.924 0.701 CB 1.429 145 residues pruned to eliminate duplicates Z: 179 74.897 2.072 0.843 0.604 0.933 0.663 CB 1.427 179 residues pruned to eliminate duplicates Z: 36 33.880 2.067 0.919 0.585 0.914 0.714 CB 1.455 36 residues pruned to eliminate duplicates Z: 64 35.925 1.979 0.753 0.502 0.937 0.603 CB 1.390 64 residues pruned to eliminate duplicates Z: 64 37.397 2.013 0.871 0.488 0.905 0.571 CB 1.399 64 residues pruned to eliminate duplicates Z: 33 27.916 2.124 0.710 0.618 0.875 0.625 CA 1.389 33 residues pruned to eliminate duplicates Z: 43 29.501 2.077 0.694 0.552 0.881 0.595 CA 1.395 43 residues pruned to eliminate duplicates Z: 47 32.339 2.036 0.773 0.518 0.935 0.500 CB 1.389 47 residues pruned to eliminate duplicates Z: 33 32.094 1.983 0.965 0.640 0.969 0.688 CA 1.318 33 residues pruned to eliminate duplicates Z: 33 32.335 2.132 0.798 0.637 0.906 0.656 CB 1.447 33 residues pruned to eliminate duplicates Z: 53 38.041 2.061 0.795 0.517 0.981 0.577 CB 1.429 53 residues pruned to eliminate duplicates Z: 64 33.288 1.987 0.736 0.507 0.905 0.571 CB 1.335 64 residues pruned to eliminate duplicates Z: 35 32.479 2.115 0.715 0.636 0.912 0.529 CA 1.482 35 residues pruned to eliminate duplicates Z: 150 63.413 2.058 0.785 0.590 0.919 0.658 CB 1.411 156 residues pruned to eliminate duplicates Z: 38 33.394 2.021 0.941 0.553 0.919 0.595 CB 1.447 38 residues pruned to eliminate duplicates Z: 63 36.106 2.028 0.790 0.516 0.871 0.565 CB 1.428 63 residues pruned to eliminate duplicates Z: 81 47.029 2.065 0.820 0.575 0.938 0.550 CA 1.387 81 residues pruned to eliminate duplicates Z: 147 68.797 2.088 0.849 0.623 0.932 0.651 CA 1.409 147 residues pruned to eliminate duplicates Z: 32 31.206 2.060 0.846 0.613 0.903 0.774 CB 1.467 32 residues pruned to eliminate duplicates Z: 56 34.733 2.017 0.914 0.504 0.855 0.600 CB 1.413 56 residues pruned to eliminate duplicates Z: 49 37.788 2.084 0.915 0.564 0.917 0.625 CA 1.401 49 residues pruned to eliminate duplicates Z: 175 69.629 2.081 0.828 0.553 0.920 0.655 CA 1.434 175 residues pruned to eliminate duplicates Z: 20 24.283 2.043 0.873 0.821 0.895 0.684 CA 1.233 20 residues pruned to eliminate duplicates Z: 142 62.489 2.060 0.808 0.590 0.943 0.631 CB 1.374 142 residues pruned to eliminate duplicates Z: 41 34.400 2.058 0.920 0.534 0.925 0.475 CA 1.440 41 residues pruned to eliminate duplicates Z: 49 41.281 2.086 0.935 0.580 0.958 0.625 CA 1.427 49 residues pruned to eliminate duplicates Z: 66 35.073 1.961 0.830 0.481 0.923 0.569 CA 1.339 66 residues pruned to eliminate duplicates Z: 44 33.046 2.008 0.904 0.518 0.907 0.488 CB 1.427 44 residues pruned to eliminate duplicates Z: 52 30.622 1.964 0.868 0.474 0.902 0.529 CB 1.331 52 residues pruned to eliminate duplicates Z: 142 67.737 2.092 0.890 0.601 0.915 0.667 CB 1.432 142 residues pruned to eliminate duplicates Z: 61 35.456 2.038 0.816 0.501 0.883 0.617 CA 1.399 61 residues pruned to eliminate duplicates Z: 16 20.354 2.026 1.040 0.496 0.933 0.733 CA 1.368 16 residues pruned to eliminate duplicates Z: 16 20.811 2.033 0.986 0.477 1.000 0.467 CA 1.362 16 residues pruned to eliminate duplicates Z: 19 21.083 1.995 0.963 0.463 0.944 0.444 CA 1.395 19 residues pruned to eliminate duplicates Z: 19 18.623 1.987 1.076 0.449 0.833 0.500 CB 1.345 19 residues pruned to eliminate duplicates Z: 19 21.171 1.949 1.162 0.461 0.889 0.500 CA 1.387 19 residues pruned to eliminate duplicates Z: 19 21.464 1.959 0.977 0.449 1.000 0.444 CB 1.376 19 residues pruned to eliminate duplicates Z: 27 15.994 1.792 0.826 0.349 0.885 0.577 CB 1.276 27 residues pruned to eliminate duplicates Z: 34 16.234 1.822 0.763 0.354 0.788 0.273 CB 1.308 34 residues pruned to eliminate duplicates Z: 22 14.394 1.897 0.534 0.412 0.952 0.476 CB 1.243 22 residues pruned to eliminate duplicates Z: 29 17.842 1.858 0.830 0.369 0.857 0.393 CB 1.331 29 residues pruned to eliminate duplicates Z: 32 18.837 1.845 0.851 0.374 0.839 0.452 CA 1.352 32 residues pruned to eliminate duplicates Z: 30 15.881 1.897 0.842 0.366 0.759 0.517 CB 1.286 30 residues pruned to eliminate duplicates Z: 105 60.114 2.096 0.883 0.629 0.923 0.731 CA 1.433 105 residues pruned to eliminate duplicates Z: 105 57.911 2.081 0.920 0.637 0.904 0.712 CA 1.383 105 residues pruned to eliminate duplicates Z: 95 56.811 2.091 0.880 0.638 0.936 0.723 CA 1.399 95 residues pruned to eliminate duplicates Z: 30 17.807 1.869 0.804 0.365 0.862 0.517 CB 1.315 30 residues pruned to eliminate duplicates Z: 127 53.922 2.007 0.713 0.575 0.929 0.667 CB 1.401 127 residues pruned to eliminate duplicates Z: 29 20.982 1.904 0.934 0.427 0.857 0.464 CB 1.355 29 residues pruned to eliminate duplicates Z: 29 18.751 1.914 0.821 0.398 0.893 0.393 CB 1.268 29 residues pruned to eliminate duplicates Z: 13 6.274 1.706 0.533 0.347 0.833 0.333 CB 0.981 13 residues pruned to eliminate duplicates Z: 19 8.504 1.599 0.657 0.353 0.833 0.389 CB 1.064 19 residues pruned to eliminate duplicates Z: 11 7.590 1.768 0.443 0.435 0.800 0.400 CB 1.258 11 residues pruned to eliminate duplicates Z: 97 49.923 2.074 0.833 0.630 0.896 0.729 CB 1.324 97 residues pruned to eliminate duplicates Z: 146 57.286 1.992 0.791 0.580 0.897 0.676 CA 1.377 146 residues pruned to eliminate duplicates Z: 121 61.755 2.057 0.888 0.600 0.942 0.667 CB 1.402 121 residues pruned to eliminate duplicates Z: 104 54.998 2.065 0.882 0.604 0.913 0.699 CB 1.384 104 residues pruned to eliminate duplicates Z: 46 35.741 2.069 0.830 0.630 0.933 0.733 CA 1.334 46 residues pruned to eliminate duplicates Z: 105 52.387 2.034 0.798 0.605 0.923 0.731 CA 1.378 105 residues pruned to eliminate duplicates Z: 51 37.309 2.014 0.951 0.624 0.900 0.680 CA 1.328 51 residues pruned to eliminate duplicates Z: 94 55.926 2.101 0.842 0.648 0.935 0.731 CA 1.395 94 residues pruned to eliminate duplicates Z: 56 41.037 2.050 1.029 0.596 0.891 0.582 CA 1.363 56 residues pruned to eliminate duplicates Z: 114 63.600 2.089 0.959 0.599 0.956 0.673 CB 1.392 114 residues pruned to eliminate duplicates Z: 106 59.262 2.070 0.905 0.634 0.924 0.676 CB 1.400 106 residues pruned to eliminate duplicates Z: 104 54.899 2.053 0.804 0.628 0.942 0.680 CB 1.375 104 residues pruned to eliminate duplicates Z: 103 55.287 2.061 0.859 0.606 0.931 0.569 CB 1.388 103 residues pruned to eliminate duplicates Z: 113 62.084 2.077 0.907 0.616 0.946 0.616 CB 1.402 113 residues pruned to eliminate duplicates Z: 102 54.413 2.056 0.865 0.622 0.901 0.634 CB 1.397 102 residues pruned to eliminate duplicates Z: 80 58.695 2.091 1.008 0.651 0.949 0.684 CB 1.440 80 residues pruned to eliminate duplicates Z: 103 59.606 2.079 0.914 0.646 0.941 0.618 CB 1.375 103 residues pruned to eliminate duplicates Z: 89 53.435 2.052 0.970 0.599 0.920 0.443 CB 1.392 89 residues pruned to eliminate duplicates Z: 70 46.907 2.037 0.955 0.640 0.884 0.580 CA 1.407 70 residues pruned to eliminate duplicates Z: 92 62.748 2.087 0.988 0.668 0.945 0.615 CB 1.436 92 residues pruned to eliminate duplicates Z: 105 59.258 2.054 0.930 0.622 0.962 0.644 CB 1.359 105 residues pruned to eliminate duplicates Z: 94 62.663 2.093 1.026 0.658 0.957 0.645 CB 1.383 94 residues pruned to eliminate duplicates Z: 108 56.580 2.045 0.896 0.621 0.907 0.617 CB 1.388 108 residues pruned to eliminate duplicates Z: 104 67.563 2.108 1.078 0.644 0.942 0.612 CB 1.411 104 residues pruned to eliminate duplicates Z: 116 60.538 2.053 0.967 0.598 0.930 0.583 CB 1.368 116 residues pruned to eliminate duplicates Z: 100 57.499 2.069 0.937 0.649 0.919 0.636 CB 1.365 100 residues pruned to eliminate duplicates Z: 101 59.057 2.088 0.924 0.630 0.930 0.670 CB 1.399 101 residues pruned to eliminate duplicates Z: 99 61.817 2.096 0.923 0.645 0.959 0.633 CB 1.411 99 residues pruned to eliminate duplicates Z: 139 58.962 2.018 0.840 0.581 0.906 0.652 CB 1.380 139 residues pruned to eliminate duplicates Z: 97 56.364 2.083 0.906 0.636 0.927 0.573 CB 1.376 97 residues pruned to eliminate duplicates Z: 112 62.724 2.088 1.022 0.600 0.910 0.622 CB 1.409 112 residues pruned to eliminate duplicates Z: 64 40.358 2.079 0.739 0.605 0.937 0.667 CB 1.360 64 residues pruned to eliminate duplicates Z: 60 41.177 2.093 0.787 0.613 0.932 0.729 CB 1.382 60 residues pruned to eliminate duplicates Z: 95 59.874 2.083 0.992 0.650 0.947 0.670 CB 1.367 95 residues pruned to eliminate duplicates Z: 97 59.916 2.095 0.878 0.646 0.969 0.719 CB 1.399 97 residues pruned to eliminate duplicates Z: 95 56.449 2.088 0.928 0.635 0.947 0.638 CB 1.346 95 residues pruned to eliminate duplicates Z: 104 56.897 2.054 0.845 0.622 0.961 0.612 CB 1.372 104 residues pruned to eliminate duplicates Z: 104 55.103 2.028 0.928 0.604 0.932 0.534 CB 1.350 104 residues pruned to eliminate duplicates Z: 57 45.817 2.088 0.944 0.653 0.946 0.714 CB 1.382 57 residues pruned to eliminate duplicates Z: 64 40.952 2.073 0.884 0.592 0.921 0.651 CB 1.314 64 residues pruned to eliminate duplicates Z: 112 62.509 2.080 0.959 0.616 0.937 0.604 CB 1.393 112 residues pruned to eliminate duplicates Z: 99 58.167 2.083 0.949 0.632 0.949 0.622 CB 1.347 99 residues pruned to eliminate duplicates Z: 53 34.658 2.088 0.717 0.608 0.923 0.635 CB 1.310 53 residues pruned to eliminate duplicates Z: 97 55.826 2.065 0.924 0.630 0.958 0.615 CB 1.324 97 residues pruned to eliminate duplicates Z: 120 61.738 2.049 0.966 0.583 0.950 0.563 CB 1.366 120 residues pruned to eliminate duplicates Z: 105 62.804 2.087 1.025 0.625 0.923 0.606 CB 1.404 105 residues pruned to eliminate duplicates Z: 61 47.892 2.109 0.992 0.620 0.967 0.750 CB 1.360 61 residues pruned to eliminate duplicates Z: 61 42.946 2.097 0.926 0.604 0.917 0.700 CB 1.357 61 residues pruned to eliminate duplicates Z: 78 57.418 2.104 1.011 0.643 0.948 0.584 CA 1.427 78 residues pruned to eliminate duplicates Z: 66 42.201 2.066 0.914 0.583 0.938 0.662 CB 1.302 66 residues pruned to eliminate duplicates Z: 113 61.733 2.071 0.950 0.605 0.946 0.554 CB 1.382 113 residues pruned to eliminate duplicates Z: 113 63.060 2.080 1.022 0.604 0.938 0.589 CB 1.369 113 residues pruned to eliminate duplicates Z: 65 42.187 2.049 1.025 0.571 0.906 0.641 CB 1.310 65 residues pruned to eliminate duplicates Z: 93 57.566 2.068 1.025 0.659 0.924 0.565 CB 1.339 93 residues pruned to eliminate duplicates Z: 63 43.154 2.119 0.939 0.584 0.935 0.677 CB 1.315 63 residues pruned to eliminate duplicates Z: 80 56.876 2.088 1.028 0.625 0.937 0.570 CB 1.433 80 residues pruned to eliminate duplicates Z: 105 64.806 2.091 1.002 0.630 0.952 0.587 CB 1.412 105 residues pruned to eliminate duplicates Z: 107 53.579 2.018 0.961 0.600 0.906 0.500 CB 1.320 107 residues pruned to eliminate duplicates Z: 66 47.317 2.094 0.947 0.614 0.938 0.723 CB 1.377 66 residues pruned to eliminate duplicates Z: 119 60.405 2.045 0.974 0.586 0.932 0.619 CB 1.361 119 residues pruned to eliminate duplicates Z: 91 39.692 1.979 0.632 0.550 0.900 0.656 CB 1.370 91 residues pruned to eliminate duplicates Z: 61 36.120 2.001 0.849 0.577 0.900 0.667 CB 1.301 61 residues pruned to eliminate duplicates Z: 114 63.222 2.060 1.037 0.610 0.938 0.611 CB 1.361 114 residues pruned to eliminate duplicates Z: 113 64.492 2.082 0.974 0.611 0.946 0.598 CB 1.410 113 residues pruned to eliminate duplicates Z: 94 56.686 2.091 0.961 0.642 0.892 0.667 CB 1.407 94 residues pruned to eliminate duplicates Z: 96 61.344 2.096 0.961 0.641 0.958 0.653 CB 1.401 96 residues pruned to eliminate duplicates Z: 61 46.011 2.097 0.994 0.603 0.950 0.650 CB 1.356 61 residues pruned to eliminate duplicates Z: 122 60.370 2.038 0.988 0.597 0.909 0.603 CB 1.358 122 residues pruned to eliminate duplicates Z: 130 55.487 2.002 0.728 0.601 0.922 0.651 CB 1.390 130 residues pruned to eliminate duplicates Z: 93 64.113 2.102 1.082 0.641 0.935 0.533 CB 1.431 93 residues pruned to eliminate duplicates Z: 107 57.319 2.044 0.924 0.602 0.943 0.566 CB 1.362 107 residues pruned to eliminate duplicates Z: 87 57.984 2.106 0.962 0.669 0.953 0.605 CB 1.357 87 residues pruned to eliminate duplicates Z: 95 63.873 2.087 1.068 0.641 0.957 0.574 CB 1.397 95 residues pruned to eliminate duplicates Z: 112 63.956 2.081 1.040 0.609 0.937 0.586 CB 1.376 112 residues pruned to eliminate duplicates Z: 122 60.786 2.050 0.976 0.593 0.934 0.504 CB 1.337 122 residues pruned to eliminate duplicates Z: 62 38.380 2.059 0.965 0.556 0.869 0.639 CB 1.323 62 residues pruned to eliminate duplicates Z: 57 38.650 2.101 0.781 0.619 0.911 0.625 CB 1.354 57 residues pruned to eliminate duplicates Z: 69 32.554 1.960 0.839 0.495 0.868 0.559 CB 1.269 69 residues pruned to eliminate duplicates Z: 91 59.623 2.080 1.032 0.631 0.944 0.611 CB 1.393 91 residues pruned to eliminate duplicates Z: 23 20.303 1.945 0.871 0.563 0.909 0.500 CB 1.231 23 residues pruned to eliminate duplicates Z: 114 63.340 2.075 1.072 0.605 0.912 0.593 CB 1.376 114 residues pruned to eliminate duplicates Z: 105 61.511 2.072 1.000 0.630 0.923 0.558 CB 1.395 105 residues pruned to eliminate duplicates Z: 119 61.287 2.049 0.962 0.594 0.932 0.610 CB 1.377 119 residues pruned to eliminate duplicates Z: 95 56.323 2.076 0.954 0.633 0.957 0.532 CB 1.320 95 residues pruned to eliminate duplicates Z: 62 42.819 2.058 0.846 0.603 0.967 0.705 CB 1.353 62 residues pruned to eliminate duplicates Z: 16 11.748 1.767 0.818 0.347 0.933 0.467 CB 1.194 16 residues pruned to eliminate duplicates Z: 65 43.568 2.043 0.951 0.591 0.953 0.641 CB 1.313 65 residues pruned to eliminate duplicates Z: 14 9.882 1.818 0.583 0.490 0.769 0.692 CB 1.250 14 residues pruned to eliminate duplicates Z: 21 12.543 1.809 0.625 0.436 1.000 0.500 CB 1.019 21 residues pruned to eliminate duplicates Z: 106 56.480 2.025 1.002 0.623 0.952 0.552 CB 1.272 106 residues pruned to eliminate duplicates Z: 42 19.397 1.813 0.543 0.440 0.878 0.634 CB 1.312 42 residues pruned to eliminate duplicates Z: 63 26.337 1.850 0.668 0.470 0.855 0.581 CB 1.307 63 residues pruned to eliminate duplicates Z: 96 47.912 2.013 0.786 0.567 0.937 0.695 CB 1.367 96 residues pruned to eliminate duplicates Z: 48 17.767 1.743 0.432 0.410 0.830 0.574 CB 1.374 48 residues pruned to eliminate duplicates Z: 66 34.129 1.969 0.700 0.528 0.908 0.646 CB 1.355 66 residues pruned to eliminate duplicates Z: 100 44.925 1.940 0.772 0.566 0.929 0.677 CB 1.325 100 residues pruned to eliminate duplicates Z: 37 20.037 1.811 0.506 0.503 0.889 0.639 CB 1.373 37 residues pruned to eliminate duplicates Z: 25 19.448 1.880 0.603 0.514 0.875 0.667 CA 1.484 25 residues pruned to eliminate duplicates Z: 28 16.535 1.810 0.491 0.463 0.889 0.593 CA 1.378 28 residues pruned to eliminate duplicates Z: 41 21.282 1.845 0.521 0.453 0.900 0.625 CB 1.398 41 residues pruned to eliminate duplicates Z: 80 36.954 1.930 0.741 0.546 0.861 0.646 CB 1.374 80 residues pruned to eliminate duplicates Z: 45 22.894 1.866 0.622 0.468 0.864 0.523 CA 1.364 45 residues pruned to eliminate duplicates Z: 42 21.133 1.812 0.612 0.468 0.878 0.659 CB 1.329 42 residues pruned to eliminate duplicates Z: 28 18.014 1.840 0.551 0.474 0.889 0.704 CB 1.403 28 residues pruned to eliminate duplicates Z: 79 37.521 1.973 0.818 0.524 0.910 0.628 CB 1.270 79 residues pruned to eliminate duplicates Z: 36 21.436 1.811 0.492 0.507 0.943 0.600 CB 1.413 36 residues pruned to eliminate duplicates Z: 31 17.755 1.771 0.514 0.482 0.900 0.567 CA 1.367 31 residues pruned to eliminate duplicates Z: 17 9.921 1.804 0.474 0.256 0.875 0.562 CB 1.410 17 residues pruned to eliminate duplicates Z: 32 14.858 1.759 0.353 0.436 0.903 0.613 CB 1.326 32 residues pruned to eliminate duplicates Z: 20 16.202 1.724 0.602 0.601 0.895 0.579 CA 1.366 20 residues pruned to eliminate duplicates Z: 28 17.362 1.824 0.415 0.522 0.889 0.667 CA 1.424 28 residues pruned to eliminate duplicates Z: 21 15.557 1.829 0.428 0.549 0.950 0.600 CA 1.337 21 residues pruned to eliminate duplicates Z: 46 21.889 1.782 0.631 0.445 0.889 0.578 CB 1.337 46 residues pruned to eliminate duplicates Z: 33 17.896 1.761 0.608 0.439 0.812 0.531 CA 1.465 33 residues pruned to eliminate duplicates Z: 30 20.055 1.781 0.669 0.456 0.931 0.586 CA 1.408 30 residues pruned to eliminate duplicates Z: 29 19.230 1.815 0.484 0.486 0.929 0.571 CA 1.473 29 residues pruned to eliminate duplicates Z: 37 20.880 1.839 0.555 0.481 0.889 0.639 CB 1.395 37 residues pruned to eliminate duplicates Z: 34 19.501 1.741 0.674 0.463 0.909 0.576 CA 1.331 34 residues pruned to eliminate duplicates Z: 22 17.717 1.738 0.471 0.582 0.952 0.619 CA 1.467 22 residues pruned to eliminate duplicates Z: 30 18.753 1.781 0.571 0.448 0.897 0.655 CB 1.463 30 residues pruned to eliminate duplicates Z: 20 25.400 1.978 1.078 0.696 1.000 0.789 CB 1.185 20 residues pruned to eliminate duplicates Z: 12 16.499 2.069 0.950 0.552 0.909 0.545 CB 1.289 12 residues pruned to eliminate duplicates Z: 39 26.937 2.001 0.827 0.545 0.947 0.605 CB 1.207 39 residues pruned to eliminate duplicates Z: 48 29.648 1.957 0.818 0.568 0.915 0.660 CB 1.244 48 residues pruned to eliminate duplicates Z: 19 29.382 2.043 1.268 0.764 0.944 0.667 CB 1.252 19 residues pruned to eliminate duplicates Z: 20 25.201 1.981 1.021 0.656 1.000 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 21 24.582 1.981 1.061 0.715 0.900 0.700 CB 1.232 21 residues pruned to eliminate duplicates Z: 13 22.951 2.074 1.039 0.678 1.000 0.833 CB 1.330 13 residues pruned to eliminate duplicates Z: 17 24.480 2.065 0.894 0.775 1.000 0.688 CB 1.228 17 residues pruned to eliminate duplicates 375 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 355 CC for partial structure against native data = 42.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.284, Contrast = 0.446, Connect. = 0.658 for dens.mod. cycle 1 = 0.284, Contrast = 0.523, Connect. = 0.692 for dens.mod. cycle 2 = 0.284, Contrast = 0.631, Connect. = 0.730 for dens.mod. cycle 3 = 0.284, Contrast = 0.653, Connect. = 0.737 for dens.mod. cycle 4 = 0.284, Contrast = 0.668, Connect. = 0.741 for dens.mod. cycle 5 = 0.284, Contrast = 0.674, Connect. = 0.743 for dens.mod. cycle 6 = 0.284, Contrast = 0.678, Connect. = 0.745 for dens.mod. cycle 7 = 0.284, Contrast = 0.679, Connect. = 0.746 for dens.mod. cycle 8 = 0.284, Contrast = 0.680, Connect. = 0.746 for dens.mod. cycle 9 = 0.284, Contrast = 0.680, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2490 peaks > 0.5 sigma used to seed fragment search Space for about 610 unique residues taking solvent into account 487 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 26.315 2.118 0.735 0.893 1.000 0.786 CB 1.374 B: 14 21.319 2.063 0.519 0.888 0.923 0.923 CA 1.472 C: 20 38.630 2.096 1.300 0.937 1.000 0.474 CB 1.279 D: 25 34.832 2.141 1.039 0.876 1.000 0.708 CA 1.184 E: 15 23.966 2.176 1.010 0.881 0.929 0.500 CB 1.143 15 residues pruned to eliminate duplicates F: 7 13.932 2.114 0.680 0.670 1.000 0.500 CB 1.368 G: 14 31.768 2.196 1.194 0.920 1.000 0.462 CB 1.288 15 residues pruned to eliminate duplicates H: 25 32.545 2.067 0.930 0.868 0.958 0.708 CA 1.270 25 residues pruned to eliminate duplicates I: 14 22.221 2.038 0.711 0.902 1.000 0.923 CB 1.260 J: 12 15.673 1.842 0.954 0.758 0.909 0.455 CA 1.148 K: 12 29.294 2.203 0.837 0.917 1.000 0.818 CA 1.541 13 residues pruned to eliminate duplicates L: 26 31.442 2.069 0.985 0.825 0.920 0.640 CA 1.256 26 residues pruned to eliminate duplicates M: 20 28.716 2.046 1.177 0.678 0.895 0.632 CB 1.403 N: 12 29.314 2.222 1.222 0.844 0.909 0.545 CA 1.466 12 residues pruned to eliminate duplicates O: 13 20.670 2.034 0.633 0.858 0.917 0.917 CB 1.443 13 residues pruned to eliminate duplicates P: 14 26.660 2.204 0.789 0.917 1.000 0.692 CB 1.323 14 residues pruned to eliminate duplicates Q: 16 25.308 2.147 0.804 0.820 0.933 0.533 CA 1.369 16 residues pruned to eliminate duplicates R: 26 35.992 2.081 1.052 0.844 0.960 0.520 CA 1.307 26 residues pruned to eliminate duplicates S: 26 31.609 2.071 1.005 0.854 0.880 0.600 CA 1.277 26 residues pruned to eliminate duplicates T: 15 24.309 2.096 0.742 0.857 1.000 0.643 CB 1.311 15 residues pruned to eliminate duplicates U: 10 13.687 2.037 0.464 0.876 1.000 1.000 CA 1.112 10 residues pruned to eliminate duplicates V: 9 22.410 2.182 0.970 0.899 0.875 0.875 CA 1.506 9 residues pruned to eliminate duplicates W: 12 11.295 1.715 0.675 0.525 1.000 0.455 CB 1.156 X: 20 34.086 2.114 1.038 0.905 0.947 0.579 CA 1.364 20 residues pruned to eliminate duplicates Y: 21 30.292 2.079 0.897 0.919 0.950 0.650 CA 1.274 21 residues pruned to eliminate duplicates Z: 25 35.841 2.133 1.129 0.916 0.958 0.792 CA 1.187 25 residues pruned to eliminate duplicates Z: 26 38.274 2.086 1.078 0.873 1.000 0.800 CA 1.286 25 residues pruned to eliminate duplicates Z: 21 31.199 2.081 1.029 0.884 0.950 0.450 CB 1.256 21 residues pruned to eliminate duplicates Z: 14 20.624 2.053 0.520 0.899 1.000 0.769 CA 1.310 14 residues pruned to eliminate duplicates Z: 13 15.626 1.937 0.735 0.799 1.000 0.667 CA 1.033 Z: 13 19.626 2.177 0.367 0.913 0.917 0.917 CA 1.469 13 residues pruned to eliminate duplicates Z: 102 55.361 2.116 0.833 0.577 0.941 0.634 CB 1.402 45 residues pruned to eliminate duplicates Z: 13 21.222 1.942 0.769 0.839 1.000 0.917 CB 1.332 13 residues pruned to eliminate duplicates Z: 12 20.178 2.004 0.785 0.856 0.909 0.909 CA 1.380 13 residues pruned to eliminate duplicates Z: 21 33.997 2.067 1.123 0.936 1.000 0.950 CB 1.207 21 residues pruned to eliminate duplicates Z: 65 49.935 2.075 0.923 0.618 0.938 0.547 CB 1.493 77 residues pruned to eliminate duplicates Z: 26 29.910 2.118 0.941 0.871 1.000 0.760 CA 1.061 26 residues pruned to eliminate duplicates Z: 12 16.235 1.777 0.651 0.901 1.000 0.909 CA 1.191 Z: 25 42.374 2.122 1.266 0.887 0.958 0.500 CA 1.354 26 residues pruned to eliminate duplicates Z: 26 30.161 2.097 0.855 0.859 1.000 0.800 CA 1.141 26 residues pruned to eliminate duplicates Z: 30 32.217 2.044 0.965 0.667 0.966 0.690 CB 1.322 Z: 39 28.507 2.028 0.880 0.535 0.868 0.474 CB 1.350 30 residues pruned to eliminate duplicates Z: 20 36.721 2.100 1.017 0.944 1.000 0.789 CB 1.377 20 residues pruned to eliminate duplicates Z: 13 17.856 1.945 0.730 0.879 0.833 0.833 CB 1.333 13 residues pruned to eliminate duplicates Z: 22 38.555 2.126 1.241 0.875 0.905 0.429 CA 1.419 21 residues pruned to eliminate duplicates Z: 15 32.267 2.225 1.065 0.878 1.000 0.714 CB 1.362 14 residues pruned to eliminate duplicates Z: 10 13.583 1.964 0.342 0.875 1.000 0.889 CB 1.250 10 residues pruned to eliminate duplicates Z: 14 22.816 2.018 0.798 0.889 0.923 0.538 CA 1.361 14 residues pruned to eliminate duplicates Z: 10 26.362 2.117 1.151 0.900 1.000 0.778 CA 1.378 11 residues pruned to eliminate duplicates Z: 10 20.358 2.136 0.803 0.910 1.000 0.889 CA 1.250 10 residues pruned to eliminate duplicates Z: 14 23.595 2.074 0.853 0.862 0.923 0.692 CA 1.354 14 residues pruned to eliminate duplicates Z: 11 19.861 1.876 0.716 0.902 1.000 0.900 CA 1.392 11 residues pruned to eliminate duplicates Z: 32 28.683 2.008 0.910 0.574 0.903 0.645 CB 1.384 19 residues pruned to eliminate duplicates Z: 21 37.236 2.087 1.196 0.900 1.000 0.750 CB 1.298 21 residues pruned to eliminate duplicates Z: 16 27.991 2.068 0.966 0.882 1.000 0.800 CB 1.287 15 residues pruned to eliminate duplicates Z: 87 48.885 2.083 0.837 0.543 0.942 0.698 CB 1.401 87 residues pruned to eliminate duplicates Z: 67 45.180 2.039 0.887 0.609 0.955 0.727 CB 1.365 39 residues pruned to eliminate duplicates Z: 11 14.663 1.950 0.663 0.768 1.000 0.600 CA 1.128 11 residues pruned to eliminate duplicates Z: 11 23.607 1.987 1.121 0.858 1.000 0.800 CA 1.305 12 residues pruned to eliminate duplicates Z: 15 23.940 2.190 0.435 0.896 1.000 0.929 CA 1.458 15 residues pruned to eliminate duplicates Z: 22 24.492 2.005 1.137 0.581 0.857 0.571 CB 1.346 22 residues pruned to eliminate duplicates Z: 10 22.004 2.038 0.974 0.796 1.000 0.667 CA 1.407 10 residues pruned to eliminate duplicates Z: 72 50.960 2.155 0.833 0.581 0.972 0.761 CB 1.457 72 residues pruned to eliminate duplicates Z: 20 22.083 2.054 0.592 0.885 0.947 0.947 CA 1.181 20 residues pruned to eliminate duplicates Z: 129 56.951 2.003 0.856 0.582 0.898 0.555 CB 1.393 105 residues pruned to eliminate duplicates Z: 15 25.480 1.932 1.024 0.875 1.000 0.500 CB 1.267 15 residues pruned to eliminate duplicates Z: 13 17.655 1.911 0.570 0.830 1.000 1.000 CA 1.277 13 residues pruned to eliminate duplicates Z: 20 26.485 2.034 0.906 0.665 0.947 0.684 CB 1.419 20 residues pruned to eliminate duplicates Z: 6 10.692 1.814 0.829 0.752 1.000 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 14 19.380 1.798 0.740 0.883 0.923 0.769 CA 1.346 14 residues pruned to eliminate duplicates Z: 15 27.489 2.094 0.920 0.939 1.000 0.643 CB 1.270 15 residues pruned to eliminate duplicates Z: 16 18.688 1.986 0.984 0.535 0.867 0.667 CA 1.366 16 residues pruned to eliminate duplicates Z: 13 13.293 1.911 0.829 0.371 0.750 0.583 N 1.681 14 residues pruned to eliminate duplicates Z: 13 17.549 1.932 0.695 0.807 0.917 0.833 CA 1.292 13 residues pruned to eliminate duplicates Z: 26 33.189 2.111 0.908 0.869 1.000 0.840 CA 1.203 26 residues pruned to eliminate duplicates Z: 24 28.241 2.127 0.677 0.913 1.000 0.870 CA 1.168 24 residues pruned to eliminate duplicates Z: 11 20.838 2.087 0.966 0.885 0.900 0.800 CB 1.289 11 residues pruned to eliminate duplicates Z: 16 28.721 2.023 0.954 0.896 1.000 0.733 CB 1.345 15 residues pruned to eliminate duplicates Z: 14 16.441 2.052 0.314 0.875 1.000 0.923 CA 1.230 14 residues pruned to eliminate duplicates Z: 12 14.903 2.039 0.737 0.533 0.909 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 13 14.823 2.125 0.214 0.898 0.917 0.917 CA 1.295 13 residues pruned to eliminate duplicates Z: 13 12.712 1.840 0.743 0.386 0.833 0.667 C 1.550 13 residues pruned to eliminate duplicates Z: 101 52.267 2.113 0.773 0.574 0.900 0.610 CB 1.444 101 residues pruned to eliminate duplicates Z: 12 16.890 1.892 0.869 0.815 1.000 0.909 CA 1.095 12 residues pruned to eliminate duplicates Z: 62 39.276 2.016 0.747 0.629 0.918 0.623 CA 1.377 35 residues pruned to eliminate duplicates Z: 20 32.076 2.149 0.784 0.943 1.000 0.947 CA 1.331 20 residues pruned to eliminate duplicates Z: 21 21.967 1.812 0.853 0.891 0.950 0.900 CB 1.107 18 residues pruned to eliminate duplicates Z: 35 30.720 2.078 0.709 0.530 0.912 0.412 CA 1.580 35 residues pruned to eliminate duplicates Z: 116 45.222 2.014 0.720 0.485 0.896 0.522 CB 1.380 189 residues pruned to eliminate duplicates Z: 7 3.662 1.702 -0.202 0.711 0.833 0.833 CB 1.090 Z: 50 32.201 2.059 0.640 0.579 0.898 0.714 CA 1.406 Z: 75 40.370 2.047 0.930 0.559 0.865 0.568 CB 1.296 125 residues pruned to eliminate duplicates Z: 25 21.830 1.969 0.517 0.873 1.000 0.917 CA 1.086 25 residues pruned to eliminate duplicates Z: 19 35.485 2.090 1.211 0.956 1.000 0.667 CB 1.243 Z: 99 45.050 1.987 0.863 0.572 0.878 0.541 CB 1.306 99 residues pruned to eliminate duplicates Z: 96 55.492 2.095 0.867 0.556 0.937 0.579 CA 1.471 96 residues pruned to eliminate duplicates Z: 14 15.879 2.007 0.539 0.881 0.923 0.846 CA 1.119 Z: 13 15.246 1.666 0.501 0.855 1.000 0.750 CB 1.298 13 residues pruned to eliminate duplicates Z: 12 21.568 2.171 0.627 0.923 0.909 0.818 CA 1.423 12 residues pruned to eliminate duplicates Z: 20 14.252 1.797 0.738 0.433 0.947 0.526 CB 1.184 15 residues pruned to eliminate duplicates Z: 12 15.814 2.145 0.268 0.905 1.000 0.909 CA 1.248 12 residues pruned to eliminate duplicates Z: 6 6.823 1.739 0.969 0.709 0.600 0.400 CA 1.229 6 residues pruned to eliminate duplicates Z: 23 17.021 1.766 0.930 0.494 0.909 0.591 CB 1.178 Z: 39 18.416 1.988 0.578 0.413 0.842 0.605 CA 1.238 39 residues pruned to eliminate duplicates Z: 12 16.531 2.004 0.688 0.883 0.818 0.727 CB 1.302 Z: 81 46.657 2.095 0.772 0.547 0.950 0.725 CA 1.412 81 residues pruned to eliminate duplicates Z: 20 25.375 2.077 0.647 0.939 1.000 0.895 CA 1.182 19 residues pruned to eliminate duplicates Z: 75 47.765 2.137 0.809 0.565 0.932 0.703 CB 1.446 75 residues pruned to eliminate duplicates Z: 14 10.006 1.617 0.653 0.436 0.923 0.462 CB 1.203 Z: 13 24.106 2.047 1.012 0.919 1.000 0.583 CB 1.191 12 residues pruned to eliminate duplicates Z: 11 21.046 1.913 0.742 0.899 1.000 0.700 CA 1.428 11 residues pruned to eliminate duplicates Z: 11 11.940 1.784 0.575 0.532 0.900 0.700 CA 1.447 11 residues pruned to eliminate duplicates Z: 16 28.820 2.073 1.095 0.927 1.000 0.867 CA 1.201 16 residues pruned to eliminate duplicates Z: 77 37.351 1.949 0.771 0.531 0.947 0.632 CB 1.271 77 residues pruned to eliminate duplicates Z: 36 20.313 1.831 0.701 0.508 0.914 0.600 CB 1.196 36 residues pruned to eliminate duplicates Z: 12 3.624 1.573 0.416 0.233 0.636 0.364 CB 1.051 Z: 59 41.055 2.012 0.924 0.627 1.000 0.724 CB 1.236 59 residues pruned to eliminate duplicates Z: 23 11.628 1.776 0.748 0.480 0.818 0.500 CB 0.996 Z: 25 39.245 2.094 1.143 0.881 0.958 0.333 CA 1.349 25 residues pruned to eliminate duplicates Z: 18 27.964 1.954 1.024 0.925 1.000 0.882 CB 1.203 18 residues pruned to eliminate duplicates Z: 9 22.194 2.185 0.841 0.917 1.000 1.000 CA 1.377 9 residues pruned to eliminate duplicates Z: 15 19.280 1.959 0.608 0.862 1.000 0.786 CA 1.201 15 residues pruned to eliminate duplicates Z: 86 53.308 2.011 1.069 0.593 0.953 0.553 CB 1.334 86 residues pruned to eliminate duplicates Z: 32 24.896 2.053 0.636 0.570 0.871 0.548 CA 1.428 52 residues pruned to eliminate duplicates Z: 60 34.344 2.010 0.743 0.554 0.898 0.644 CB 1.348 36 residues pruned to eliminate duplicates Z: 12 16.757 1.854 0.541 0.891 1.000 0.909 CA 1.271 12 residues pruned to eliminate duplicates Z: 19 39.194 2.135 1.363 0.907 0.944 0.389 CB 1.378 Z: 24 13.625 1.760 0.661 0.319 0.870 0.391 CA 1.365 25 residues pruned to eliminate duplicates Z: 44 19.927 1.756 0.629 0.464 0.860 0.512 CB 1.280 42 residues pruned to eliminate duplicates Z: 156 64.449 2.062 0.779 0.593 0.948 0.677 CA 1.361 156 residues pruned to eliminate duplicates Z: 16 25.282 1.992 0.948 0.913 1.000 0.867 CA 1.191 16 residues pruned to eliminate duplicates Z: 18 27.869 1.965 1.151 0.923 1.000 0.882 CA 1.125 18 residues pruned to eliminate duplicates Z: 22 13.628 1.740 0.717 0.460 0.857 0.524 CB 1.209 22 residues pruned to eliminate duplicates Z: 11 15.243 2.034 0.531 0.828 1.000 0.800 CA 1.166 11 residues pruned to eliminate duplicates Z: 41 17.804 1.764 0.353 0.474 0.875 0.600 CB 1.385 28 residues pruned to eliminate duplicates Z: 31 16.570 1.850 0.851 0.373 0.767 0.433 CB 1.321 31 residues pruned to eliminate duplicates Z: 6 5.258 1.629 0.592 0.736 1.000 0.800 N 0.733 6 residues pruned to eliminate duplicates Z: 98 57.385 2.063 0.897 0.648 0.928 0.680 CA 1.398 98 residues pruned to eliminate duplicates Z: 16 20.312 2.077 0.518 0.861 1.000 0.800 CA 1.222 16 residues pruned to eliminate duplicates Z: 9 5.004 1.556 0.712 0.409 0.750 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 15 19.392 2.188 0.275 0.899 1.000 0.786 CA 1.327 15 residues pruned to eliminate duplicates Z: 16 25.280 2.020 0.925 0.905 1.000 0.800 CB 1.195 16 residues pruned to eliminate duplicates Z: 13 15.400 1.787 0.511 0.921 1.000 0.833 CA 1.159 13 residues pruned to eliminate duplicates Z: 16 19.898 1.969 1.186 0.467 0.867 0.600 CA 1.425 16 residues pruned to eliminate duplicates Z: 17 20.463 1.974 0.608 0.909 1.000 0.812 CA 1.144 17 residues pruned to eliminate duplicates Z: 11 21.777 2.130 0.702 0.894 1.000 0.700 CB 1.363 11 residues pruned to eliminate duplicates Z: 51 38.304 2.062 0.818 0.607 0.960 0.600 CA 1.360 51 residues pruned to eliminate duplicates Z: 20 33.882 2.077 1.066 0.936 1.000 0.632 CA 1.261 19 residues pruned to eliminate duplicates Z: 6 2.827 1.555 0.114 0.529 1.000 0.600 CB 0.709 6 residues pruned to eliminate duplicates Z: 9 9.908 1.777 0.808 0.684 1.000 0.625 CB 0.921 10 residues pruned to eliminate duplicates Z: 25 16.898 1.953 0.665 0.520 0.875 0.583 CB 1.189 22 residues pruned to eliminate duplicates Z: 13 18.251 1.742 0.775 0.852 1.000 0.750 CA 1.260 13 residues pruned to eliminate duplicates Z: 14 17.754 1.864 0.685 0.813 0.923 0.769 CA 1.293 14 residues pruned to eliminate duplicates Z: 20 27.278 2.078 1.092 0.889 0.947 0.421 CB 1.094 20 residues pruned to eliminate duplicates Z: 144 59.699 2.037 0.740 0.586 0.916 0.643 CB 1.415 144 residues pruned to eliminate duplicates Z: 17 29.241 2.009 1.030 0.913 1.000 0.750 CB 1.269 17 residues pruned to eliminate duplicates Z: 8 3.124 1.594 0.569 0.235 0.571 0.429 CB 1.124 Z: 16 24.010 1.917 1.024 0.836 0.933 0.667 CB 1.281 16 residues pruned to eliminate duplicates Z: 42 28.967 2.038 0.705 0.557 0.927 0.707 CA 1.329 42 residues pruned to eliminate duplicates Z: 7 17.815 1.935 0.675 0.882 1.000 1.000 CA 1.623 Z: 7 3.171 1.290 0.722 0.280 0.667 0.500 O 1.121 Z: 42 29.049 2.068 0.775 0.474 0.902 0.634 CA 1.406 42 residues pruned to eliminate duplicates Z: 22 27.881 1.984 1.221 0.883 0.905 0.429 CB 1.103 22 residues pruned to eliminate duplicates Z: 15 10.043 1.731 0.381 0.774 0.929 0.571 CB 0.949 15 residues pruned to eliminate duplicates Z: 35 21.929 1.849 0.513 0.513 0.912 0.676 CA 1.455 35 residues pruned to eliminate duplicates Z: 10 11.187 1.769 0.880 0.592 1.000 0.778 CB 1.027 Z: 12 21.174 1.799 0.958 0.874 1.000 0.818 CA 1.318 12 residues pruned to eliminate duplicates Z: 14 7.893 1.739 0.838 0.356 0.769 0.308 CB 1.039 Z: 15 28.681 2.243 0.701 0.895 1.000 0.857 CB 1.439 15 residues pruned to eliminate duplicates Z: 31 28.769 2.009 0.924 0.608 0.933 0.600 CB 1.314 31 residues pruned to eliminate duplicates Z: 51 38.657 2.089 0.912 0.564 0.900 0.580 CA 1.429 51 residues pruned to eliminate duplicates Z: 37 32.155 2.090 0.858 0.557 0.917 0.694 CB 1.424 37 residues pruned to eliminate duplicates Z: 14 22.117 2.061 0.689 0.908 0.923 0.846 CB 1.356 14 residues pruned to eliminate duplicates Z: 35 30.525 2.059 0.972 0.583 0.853 0.706 CA 1.395 35 residues pruned to eliminate duplicates Z: 50 28.205 2.006 0.601 0.472 0.898 0.633 CA 1.438 50 residues pruned to eliminate duplicates Z: 12 9.283 1.790 0.518 0.526 0.818 0.545 CB 1.227 12 residues pruned to eliminate duplicates Z: 6 4.058 1.441 0.817 0.579 0.600 0.400 CB 1.071 Z: 13 23.192 2.075 0.835 0.886 0.833 0.667 CA 1.522 13 residues pruned to eliminate duplicates Z: 27 17.921 1.930 0.580 0.390 0.962 0.462 CB 1.347 27 residues pruned to eliminate duplicates Z: 85 54.390 2.045 1.057 0.623 0.917 0.524 CB 1.370 85 residues pruned to eliminate duplicates Z: 11 6.307 1.627 0.042 0.506 0.900 0.600 C 1.300 Z: 12 24.949 2.173 0.983 0.876 1.000 0.909 CA 1.269 12 residues pruned to eliminate duplicates Z: 25 27.726 2.119 0.838 0.917 0.958 0.875 CA 1.070 25 residues pruned to eliminate duplicates Z: 11 4.764 1.728 0.113 0.427 0.700 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 16 27.840 2.006 1.106 0.935 1.000 0.867 CA 1.185 16 residues pruned to eliminate duplicates Z: 34 28.237 2.011 0.847 0.586 0.909 0.697 CA 1.341 34 residues pruned to eliminate duplicates Z: 29 25.482 2.022 0.823 0.639 0.857 0.643 CA 1.338 29 residues pruned to eliminate duplicates Z: 14 4.181 1.454 -0.026 0.333 0.846 0.385 CB 1.163 Z: 12 4.792 1.528 0.158 0.465 0.909 0.364 CB 0.931 Z: 49 32.602 2.018 0.733 0.608 0.938 0.604 CB 1.295 49 residues pruned to eliminate duplicates Z: 11 8.597 1.932 0.433 0.888 0.800 0.600 CB 0.884 11 residues pruned to eliminate duplicates Z: 12 16.378 1.790 0.620 0.880 1.000 0.818 CB 1.234 12 residues pruned to eliminate duplicates Z: 6 5.140 1.758 0.612 0.581 1.000 0.800 CB 0.751 Z: 11 15.298 1.840 0.566 0.905 1.000 1.000 CA 1.195 11 residues pruned to eliminate duplicates Z: 14 11.711 1.673 0.839 0.520 0.769 0.615 CB 1.345 Z: 13 13.024 1.735 0.530 0.892 0.917 0.917 CA 1.110 13 residues pruned to eliminate duplicates Z: 13 11.384 1.797 0.736 0.443 0.917 0.583 CB 1.218 13 residues pruned to eliminate duplicates Z: 25 19.654 1.907 0.931 0.436 0.875 0.542 CB 1.331 25 residues pruned to eliminate duplicates Z: 15 7.255 1.624 0.523 0.387 0.786 0.357 CA 1.124 Z: 15 20.641 2.184 0.282 0.878 1.000 0.857 CA 1.430 15 residues pruned to eliminate duplicates Z: 10 4.992 1.695 0.291 0.498 0.778 0.556 CB 0.980 Z: 12 12.362 1.705 0.434 0.878 0.909 0.818 CA 1.216 12 residues pruned to eliminate duplicates Z: 34 29.621 1.964 0.884 0.533 0.970 0.545 CB 1.392 34 residues pruned to eliminate duplicates Z: 14 11.356 1.888 0.697 0.441 0.846 0.385 CB 1.234 14 residues pruned to eliminate duplicates Z: 15 33.102 2.130 1.215 0.924 1.000 0.786 CA 1.317 15 residues pruned to eliminate duplicates Z: 7 3.451 1.491 0.518 0.249 0.667 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 12 18.845 2.058 0.924 0.878 1.000 0.909 CB 1.042 12 residues pruned to eliminate duplicates Z: 72 45.649 2.062 0.943 0.590 0.915 0.592 CB 1.355 92 residues pruned to eliminate duplicates Z: 15 18.376 1.986 0.559 0.916 1.000 0.857 CA 1.120 15 residues pruned to eliminate duplicates Z: 6 7.854 1.763 0.264 0.641 1.000 0.800 N 1.381 Z: 17 25.166 1.977 0.742 0.880 1.000 0.750 CB 1.324 17 residues pruned to eliminate duplicates Z: 34 15.650 1.737 0.446 0.407 0.848 0.636 CB 1.409 34 residues pruned to eliminate duplicates Z: 29 17.237 1.772 0.470 0.469 0.929 0.679 CA 1.390 29 residues pruned to eliminate duplicates Z: 16 19.729 2.118 0.266 0.881 1.000 1.000 CA 1.376 16 residues pruned to eliminate duplicates Z: 92 56.205 2.084 0.886 0.647 0.923 0.692 CA 1.416 92 residues pruned to eliminate duplicates Z: 8 2.638 1.757 -0.072 0.337 0.857 0.429 CB 0.852 Z: 9 6.984 1.530 0.534 0.566 0.875 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 32 27.607 1.977 0.767 0.597 0.935 0.645 CA 1.383 32 residues pruned to eliminate duplicates Z: 9 12.090 1.778 0.867 0.585 0.875 0.750 CA 1.357 10 residues pruned to eliminate duplicates Z: 15 6.628 1.642 0.263 0.369 0.786 0.571 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 16.589 1.822 0.673 0.853 1.000 0.818 CA 1.212 12 residues pruned to eliminate duplicates Z: 12 15.598 2.120 0.441 0.903 1.000 1.000 CA 1.097 12 residues pruned to eliminate duplicates Z: 14 18.211 1.879 0.556 0.913 0.923 0.846 CB 1.325 14 residues pruned to eliminate duplicates Z: 12 16.786 2.079 0.508 0.826 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 9 9.444 1.678 0.775 0.675 0.875 0.500 N 1.090 9 residues pruned to eliminate duplicates Z: 30 21.122 1.875 0.848 0.412 0.966 0.448 CB 1.285 30 residues pruned to eliminate duplicates Z: 69 47.025 2.135 0.819 0.535 0.956 0.676 CA 1.483 69 residues pruned to eliminate duplicates Z: 26 34.367 2.092 0.974 0.770 0.920 0.680 CB 1.424 Z: 26 24.654 1.924 0.767 0.590 0.880 0.680 CB 1.513 45 residues pruned to eliminate duplicates Z: 14 5.706 1.616 0.352 0.332 0.769 0.385 CB 1.132 14 residues pruned to eliminate duplicates Z: 11 7.366 1.702 0.563 0.691 0.800 0.600 CB 0.919 11 residues pruned to eliminate duplicates Z: 69 44.798 2.066 0.807 0.602 0.912 0.676 CB 1.448 95 residues pruned to eliminate duplicates Z: 17 9.998 1.801 0.496 0.449 0.750 0.562 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 3.001 1.744 0.055 0.487 0.667 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 38 25.603 1.853 0.931 0.528 0.865 0.568 CB 1.323 38 residues pruned to eliminate duplicates Z: 7 4.797 1.696 0.144 0.496 0.833 0.500 N 1.217 Z: 12 6.062 1.666 0.801 0.495 0.727 0.455 CB 0.842 6 residues pruned to eliminate duplicates Z: 30 32.075 2.087 0.765 0.683 1.000 0.759 CB 1.367 34 residues pruned to eliminate duplicates Z: 58 36.344 2.009 0.705 0.597 0.930 0.632 CA 1.377 58 residues pruned to eliminate duplicates Z: 9 17.363 1.945 0.856 0.807 1.000 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 2.852 1.708 -0.150 0.580 0.600 0.600 CB 1.356 Z: 15 4.399 1.485 0.366 0.360 0.714 0.500 CB 0.944 10 residues pruned to eliminate duplicates Z: 27 18.619 1.842 0.469 0.498 0.923 0.769 CA 1.465 27 residues pruned to eliminate duplicates Z: 9 7.230 1.614 0.448 0.599 0.875 0.500 CB 1.138 Z: 20 35.877 2.137 1.213 0.939 0.947 0.421 CB 1.276 Z: 10 12.151 1.670 0.664 0.717 1.000 0.889 CA 1.198 Z: 8 8.777 1.729 0.507 0.753 0.857 0.143 C 1.185 8 residues pruned to eliminate duplicates Z: 20 33.482 2.086 1.120 0.918 0.947 0.632 CB 1.293 20 residues pruned to eliminate duplicates Z: 15 24.538 2.169 0.666 0.902 1.000 0.786 CB 1.294 15 residues pruned to eliminate duplicates Z: 8 5.366 1.491 0.813 0.420 0.857 0.571 CB 0.952 8 residues pruned to eliminate duplicates Z: 6 3.473 1.636 0.007 0.464 0.800 0.800 N 1.222 2 residues pruned to eliminate duplicates Z: 14 6.587 1.453 0.635 0.307 0.923 0.462 CB 1.032 Z: 22 18.266 1.896 0.853 0.423 0.905 0.429 CB 1.359 22 residues pruned to eliminate duplicates Z: 9 14.831 1.702 0.849 0.813 1.000 1.000 CA 1.269 8 residues pruned to eliminate duplicates Z: 16 7.277 1.568 0.394 0.402 0.867 0.600 CB 1.100 25 residues pruned to eliminate duplicates Z: 20 13.728 1.855 0.578 0.364 0.947 0.737 CB 1.315 20 residues pruned to eliminate duplicates Z: 15 14.954 1.944 0.917 0.449 0.857 0.357 CA 1.318 15 residues pruned to eliminate duplicates Z: 11 5.782 1.667 0.122 0.413 0.900 0.400 C 1.190 Z: 45 38.323 1.942 1.145 0.625 0.909 0.455 CA 1.356 45 residues pruned to eliminate duplicates Z: 60 35.140 1.984 0.755 0.569 0.949 0.627 CB 1.296 60 residues pruned to eliminate duplicates Z: 50 48.465 2.105 0.955 0.713 1.000 0.735 CA 1.387 50 residues pruned to eliminate duplicates Z: 43 27.226 1.906 0.736 0.521 0.905 0.571 CB 1.374 43 residues pruned to eliminate duplicates Z: 13 18.633 1.880 0.900 0.783 0.917 0.750 CA 1.280 13 residues pruned to eliminate duplicates Z: 7 7.753 1.911 0.045 0.876 1.000 0.833 CA 1.153 7 residues pruned to eliminate duplicates Z: 43 22.044 1.893 0.679 0.559 0.881 0.619 CB 1.146 43 residues pruned to eliminate duplicates Z: 21 18.128 1.763 0.792 0.583 0.900 0.750 CB 1.317 21 residues pruned to eliminate duplicates Z: 8 3.757 1.361 0.352 0.394 0.857 0.429 CB 1.008 Z: 6 5.367 1.595 0.597 0.295 1.000 0.800 CB 1.186 Z: 7 4.918 1.646 -0.073 0.644 1.000 0.667 CB 1.150 Z: 25 12.365 1.636 0.526 0.484 0.833 0.542 CB 1.232 25 residues pruned to eliminate duplicates Z: 38 28.082 2.036 0.669 0.545 0.919 0.676 CB 1.414 38 residues pruned to eliminate duplicates Z: 84 40.452 2.051 0.724 0.558 0.892 0.663 CA 1.332 84 residues pruned to eliminate duplicates Z: 34 29.726 2.060 0.962 0.557 0.909 0.576 CB 1.332 34 residues pruned to eliminate duplicates Z: 21 14.510 1.754 0.323 0.600 0.900 0.600 CA 1.413 21 residues pruned to eliminate duplicates Z: 6 2.803 1.367 1.106 0.422 0.800 0.400 N 0.590 Z: 9 2.344 1.604 0.014 0.212 0.750 0.250 CB 0.955 Z: 27 28.106 2.040 1.031 0.585 0.846 0.692 CB 1.448 15 residues pruned to eliminate duplicates Z: 12 17.889 1.939 0.898 0.609 0.909 0.727 CA 1.454 12 residues pruned to eliminate duplicates Z: 32 15.239 1.701 0.499 0.495 0.871 0.677 CA 1.238 32 residues pruned to eliminate duplicates Z: 13 5.351 1.613 0.466 0.343 0.667 0.417 CB 1.162 13 residues pruned to eliminate duplicates Z: 126 60.355 2.021 0.982 0.585 0.920 0.608 CB 1.350 126 residues pruned to eliminate duplicates Z: 26 24.250 2.065 0.653 0.875 0.960 0.800 CA 1.076 26 residues pruned to eliminate duplicates Z: 14 13.780 1.995 0.860 0.424 0.846 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 49 33.229 1.891 0.891 0.569 0.938 0.479 CA 1.338 61 residues pruned to eliminate duplicates Z: 7 8.191 1.582 0.865 0.730 1.000 0.833 N 0.922 Z: 9 4.174 1.565 0.540 0.339 0.625 0.500 CA 1.168 Z: 11 14.117 1.805 0.647 0.847 0.900 0.500 CA 1.239 11 residues pruned to eliminate duplicates Z: 18 20.307 2.089 0.360 0.914 1.000 0.824 CA 1.225 18 residues pruned to eliminate duplicates Z: 16 20.976 1.948 0.576 0.926 0.933 0.600 CA 1.326 16 residues pruned to eliminate duplicates Z: 9 3.717 1.620 0.176 0.471 0.750 0.750 C 0.947 8 residues pruned to eliminate duplicates Z: 9 9.426 1.833 0.634 0.545 0.875 0.625 CA 1.217 15 residues pruned to eliminate duplicates Z: 63 26.076 1.925 0.647 0.466 0.871 0.565 CB 1.241 95 residues pruned to eliminate duplicates Z: 16 24.829 1.987 0.861 0.910 1.000 0.800 CB 1.230 16 residues pruned to eliminate duplicates Z: 11 13.566 1.894 0.511 0.625 0.900 0.700 CA 1.481 11 residues pruned to eliminate duplicates Z: 11 6.401 1.641 0.554 0.292 0.800 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 3.027 1.663 0.037 0.471 0.667 0.444 CB 0.904 10 residues pruned to eliminate duplicates Z: 12 20.873 2.082 0.928 0.859 0.909 0.364 CB 1.269 12 residues pruned to eliminate duplicates Z: 8 6.367 1.587 0.644 0.577 0.857 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 30 26.228 2.027 0.598 0.671 0.931 0.759 CB 1.379 30 residues pruned to eliminate duplicates Z: 61 35.189 1.966 0.649 0.598 0.950 0.633 CA 1.344 50 residues pruned to eliminate duplicates Z: 13 16.399 1.931 0.814 0.856 1.000 0.833 CA 0.997 13 residues pruned to eliminate duplicates Z: 7 2.709 1.526 0.189 0.467 0.833 0.333 CB 0.756 Z: 8 11.447 1.837 1.003 0.817 1.000 0.714 CB 0.893 Z: 6 10.447 1.385 1.103 0.855 1.000 0.800 N 1.184 Z: 7 2.832 1.304 0.235 0.404 0.833 0.667 N 0.952 Z: 14 19.840 1.851 0.805 0.894 1.000 0.769 CA 1.182 14 residues pruned to eliminate duplicates Z: 7 3.673 1.561 0.180 0.393 0.833 0.667 O 1.094 Z: 10 7.585 1.675 0.726 0.560 0.889 0.667 CB 0.928 4 residues pruned to eliminate duplicates Z: 7 3.943 1.420 0.418 0.580 0.833 0.833 CB 0.888 7 residues pruned to eliminate duplicates Z: 8 8.118 1.827 0.266 0.576 0.857 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 7 2.575 1.495 0.117 0.509 0.667 0.667 CB 0.936 7 residues pruned to eliminate duplicates Z: 7 7.132 1.871 -0.115 0.770 1.000 0.500 CB 1.385 5 residues pruned to eliminate duplicates Z: 6 4.196 1.256 0.484 0.787 1.000 0.800 CA 0.782 Z: 7 4.119 1.472 0.001 0.649 0.833 0.667 N 1.192 7 residues pruned to eliminate duplicates Z: 7 6.768 1.761 0.395 0.553 1.000 0.667 CB 1.068 9 residues pruned to eliminate duplicates Z: 11 9.415 1.691 0.894 0.388 0.800 0.600 CA 1.308 12 residues pruned to eliminate duplicates Z: 21 8.926 1.663 0.522 0.286 0.800 0.500 CB 1.255 21 residues pruned to eliminate duplicates Z: 59 29.313 1.952 0.726 0.439 0.879 0.500 CB 1.383 59 residues pruned to eliminate duplicates Z: 14 10.922 1.753 0.644 0.600 0.923 0.846 CB 1.036 14 residues pruned to eliminate duplicates Z: 136 60.267 1.995 0.918 0.568 0.933 0.570 CB 1.360 136 residues pruned to eliminate duplicates Z: 9 3.202 1.425 0.563 0.252 0.625 0.500 CB 1.082 Z: 65 38.656 2.048 0.717 0.595 0.938 0.688 CB 1.339 65 residues pruned to eliminate duplicates Z: 57 30.026 1.905 0.749 0.564 0.929 0.661 CB 1.219 57 residues pruned to eliminate duplicates Z: 38 37.443 2.149 0.869 0.623 0.946 0.784 CB 1.443 8 residues pruned to eliminate duplicates Z: 12 18.547 1.929 1.050 0.769 0.909 0.818 CA 1.226 12 residues pruned to eliminate duplicates Z: 7 5.076 1.563 0.959 0.297 0.833 0.833 CB 1.019 Z: 12 5.037 1.682 0.433 0.466 0.818 0.545 CB 0.797 12 residues pruned to eliminate duplicates Z: 15 19.470 1.997 0.681 0.941 1.000 1.000 CA 1.076 15 residues pruned to eliminate duplicates Z: 48 32.584 1.950 0.761 0.571 0.936 0.532 CB 1.381 46 residues pruned to eliminate duplicates Z: 8 6.650 1.462 0.818 0.512 1.000 0.571 CB 0.935 9 residues pruned to eliminate duplicates Z: 25 33.223 2.087 0.838 0.915 1.000 0.708 CA 1.250 25 residues pruned to eliminate duplicates Z: 10 8.451 1.731 0.721 0.441 0.778 0.556 N 1.291 10 residues pruned to eliminate duplicates Z: 10 11.290 2.075 0.087 0.836 1.000 1.000 CA 1.249 10 residues pruned to eliminate duplicates Z: 10 2.700 1.338 0.174 0.191 0.889 0.444 N 0.933 10 residues pruned to eliminate duplicates Z: 35 18.123 1.776 0.371 0.519 0.882 0.676 CA 1.420 35 residues pruned to eliminate duplicates Z: 8 5.061 1.597 0.355 0.412 0.857 0.571 CB 1.130 Z: 72 42.737 2.047 0.933 0.586 0.901 0.662 CB 1.309 72 residues pruned to eliminate duplicates Z: 8 2.937 1.461 0.050 0.506 0.857 0.571 CB 0.839 9 residues pruned to eliminate duplicates Z: 8 3.561 1.598 0.446 0.338 0.571 0.286 N 1.216 8 1.011 1.434 0.728 0.222 0.571 0.429 CB 0.374 ? Z: 6 4.157 1.295 0.696 0.362 1.000 0.200 O 0.982 Using tripeptides from previous cycle as seeds Z: 6 2.925 1.211 0.396 0.373 1.000 0.600 N 0.886 5 residues pruned to eliminate duplicates Z: 7 9.117 1.739 0.625 0.540 1.000 1.000 CB 1.267 7 residues pruned to eliminate duplicates Z: 16 11.098 1.873 0.678 0.415 0.933 0.600 CB 1.068 16 residues pruned to eliminate duplicates Z: 14 13.169 1.839 0.857 0.433 0.846 0.308 CB 1.355 15 residues pruned to eliminate duplicates Z: 6 5.448 1.533 0.782 0.367 0.800 0.400 O 1.287 6 residues pruned to eliminate duplicates Z: 13 13.676 1.925 0.754 0.485 0.917 0.500 CB 1.295 13 residues pruned to eliminate duplicates Z: 7 4.113 1.470 0.290 0.685 1.000 0.333 CA 0.747 7 residues pruned to eliminate duplicates Z: 33 10.549 1.661 0.609 0.340 0.844 0.500 CB 0.984 25 residues pruned to eliminate duplicates Z: 6 8.417 1.594 1.062 0.420 1.000 0.800 CA 1.244 Z: 6 4.767 1.404 0.564 0.477 1.000 0.400 CA 0.994 Z: 6 5.472 1.575 0.670 0.462 0.800 0.400 N 1.209 12 residues pruned to eliminate duplicates Z: 113 55.465 2.098 0.759 0.560 0.929 0.670 CA 1.443 113 residues pruned to eliminate duplicates Z: 156 56.176 2.042 0.707 0.506 0.897 0.548 CB 1.435 156 residues pruned to eliminate duplicates Z: 50 31.906 2.064 0.762 0.483 0.898 0.571 CB 1.420 50 residues pruned to eliminate duplicates Z: 55 30.302 1.997 0.706 0.432 0.926 0.556 CB 1.402 55 residues pruned to eliminate duplicates Z: 38 25.942 1.994 0.725 0.506 0.919 0.541 CB 1.341 38 residues pruned to eliminate duplicates Z: 39 36.060 2.059 0.908 0.544 0.947 0.553 CB 1.505 39 residues pruned to eliminate duplicates Z: 141 56.878 2.059 0.688 0.547 0.936 0.621 CB 1.412 141 residues pruned to eliminate duplicates Z: 137 59.596 2.069 0.783 0.552 0.919 0.632 CB 1.433 137 residues pruned to eliminate duplicates Z: 29 26.701 2.032 0.808 0.558 0.857 0.500 CB 1.514 29 residues pruned to eliminate duplicates Z: 38 27.170 1.977 0.874 0.483 0.892 0.568 CB 1.375 38 residues pruned to eliminate duplicates Z: 9 8.206 2.014 0.706 0.119 0.875 0.500 CA 1.559 9 residues pruned to eliminate duplicates Z: 28 23.548 1.986 0.783 0.521 0.889 0.630 CB 1.410 28 residues pruned to eliminate duplicates Z: 36 32.052 2.065 0.878 0.567 0.914 0.629 CB 1.433 36 residues pruned to eliminate duplicates Z: 138 61.262 2.081 0.841 0.571 0.891 0.686 CB 1.432 138 residues pruned to eliminate duplicates Z: 71 45.721 2.129 0.788 0.559 0.943 0.729 CA 1.437 71 residues pruned to eliminate duplicates Z: 30 22.483 2.062 0.575 0.543 0.897 0.690 CA 1.375 30 residues pruned to eliminate duplicates Z: 71 39.878 2.065 0.747 0.504 0.900 0.700 CA 1.462 71 residues pruned to eliminate duplicates Z: 41 24.508 1.938 0.724 0.489 0.875 0.700 CB 1.341 41 residues pruned to eliminate duplicates Z: 45 32.301 2.082 0.900 0.467 0.909 0.682 CB 1.400 45 residues pruned to eliminate duplicates Z: 29 30.575 2.114 0.744 0.583 1.000 0.643 CB 1.447 29 residues pruned to eliminate duplicates Z: 37 28.478 2.039 0.850 0.522 0.917 0.778 CB 1.343 37 residues pruned to eliminate duplicates Z: 41 28.802 2.077 0.754 0.460 0.925 0.650 CA 1.408 41 residues pruned to eliminate duplicates Z: 30 28.830 2.079 0.922 0.578 0.897 0.655 CB 1.386 30 residues pruned to eliminate duplicates Z: 58 37.056 2.104 0.783 0.512 0.930 0.684 CB 1.391 58 residues pruned to eliminate duplicates Z: 34 33.288 2.122 0.836 0.548 0.939 0.636 CA 1.511 34 residues pruned to eliminate duplicates Z: 85 46.805 2.058 0.815 0.531 0.917 0.726 CA 1.447 85 residues pruned to eliminate duplicates Z: 70 46.687 2.136 0.867 0.555 0.928 0.681 CA 1.439 70 residues pruned to eliminate duplicates Z: 50 32.473 2.012 0.811 0.482 0.898 0.633 CB 1.444 50 residues pruned to eliminate duplicates Z: 134 58.264 2.080 0.727 0.559 0.940 0.677 CB 1.413 134 residues pruned to eliminate duplicates Z: 49 26.643 1.964 0.834 0.387 0.875 0.646 CB 1.376 49 residues pruned to eliminate duplicates Z: 38 28.691 2.058 0.807 0.504 0.919 0.703 CB 1.375 38 residues pruned to eliminate duplicates Z: 112 54.331 2.089 0.765 0.569 0.928 0.703 CA 1.410 186 residues pruned to eliminate duplicates Z: 6 2.971 1.562 0.854 0.206 0.600 0.400 CA 1.083 6 residues pruned to eliminate duplicates Z: 42 28.155 2.092 0.776 0.451 0.878 0.610 CB 1.417 42 residues pruned to eliminate duplicates Z: 50 39.769 2.103 0.793 0.587 0.939 0.694 CB 1.478 88 residues pruned to eliminate duplicates Z: 91 46.268 2.043 0.781 0.532 0.922 0.700 CA 1.408 91 residues pruned to eliminate duplicates Z: 75 47.066 2.123 0.783 0.569 0.919 0.689 CA 1.471 75 residues pruned to eliminate duplicates Z: 112 51.568 2.069 0.738 0.567 0.910 0.730 CA 1.402 112 residues pruned to eliminate duplicates Z: 84 51.185 2.112 0.832 0.552 0.940 0.711 CA 1.470 84 residues pruned to eliminate duplicates Z: 99 56.133 2.089 0.837 0.566 0.949 0.684 CB 1.461 99 residues pruned to eliminate duplicates Z: 72 42.066 2.091 0.717 0.568 0.958 0.761 CA 1.359 72 residues pruned to eliminate duplicates Z: 66 41.299 2.059 0.849 0.546 0.877 0.677 CA 1.467 66 residues pruned to eliminate duplicates Z: 103 54.572 2.027 0.835 0.566 0.951 0.657 CB 1.434 103 residues pruned to eliminate duplicates Z: 108 52.226 2.051 0.826 0.566 0.916 0.626 CB 1.380 67 residues pruned to eliminate duplicates Z: 22 30.448 2.116 0.877 0.857 0.952 0.857 CA 1.295 22 residues pruned to eliminate duplicates Z: 98 53.123 2.090 0.825 0.578 0.918 0.629 CB 1.429 98 residues pruned to eliminate duplicates Z: 85 48.784 2.089 0.803 0.547 0.940 0.679 CA 1.435 40 residues pruned to eliminate duplicates Z: 19 40.346 2.150 1.130 0.950 1.000 0.833 CA 1.432 19 residues pruned to eliminate duplicates Z: 100 51.283 2.075 0.789 0.567 0.909 0.626 CB 1.432 100 residues pruned to eliminate duplicates Z: 74 45.365 2.118 0.796 0.578 0.904 0.616 CB 1.432 74 residues pruned to eliminate duplicates Z: 92 55.900 2.091 0.837 0.583 0.934 0.637 CA 1.507 92 residues pruned to eliminate duplicates Z: 73 52.762 2.141 0.888 0.600 0.958 0.667 CB 1.460 73 residues pruned to eliminate duplicates Z: 90 52.193 2.107 0.804 0.583 0.933 0.596 CB 1.442 90 residues pruned to eliminate duplicates Z: 39 36.482 2.167 0.848 0.608 0.921 0.500 CB 1.448 39 residues pruned to eliminate duplicates Z: 96 56.888 2.102 0.926 0.576 0.937 0.642 CB 1.430 96 residues pruned to eliminate duplicates Z: 75 48.929 2.112 0.843 0.620 0.919 0.608 CB 1.420 75 residues pruned to eliminate duplicates Z: 38 40.988 2.176 0.965 0.624 0.946 0.757 CA 1.482 38 residues pruned to eliminate duplicates Z: 133 62.459 2.104 0.855 0.567 0.909 0.667 CB 1.436 133 residues pruned to eliminate duplicates Z: 135 62.140 2.079 0.783 0.580 0.940 0.694 CB 1.427 135 residues pruned to eliminate duplicates Z: 72 47.068 2.105 0.828 0.621 0.944 0.704 CB 1.372 72 residues pruned to eliminate duplicates Z: 85 47.921 2.086 0.787 0.536 0.952 0.702 CB 1.421 82 residues pruned to eliminate duplicates Z: 21 32.185 2.038 1.255 0.892 0.950 0.300 CB 1.185 21 residues pruned to eliminate duplicates Z: 36 39.394 2.151 0.944 0.663 0.943 0.571 CB 1.452 36 residues pruned to eliminate duplicates Z: 78 48.210 2.082 0.853 0.570 0.935 0.688 CA 1.423 78 residues pruned to eliminate duplicates Z: 103 57.740 2.072 0.901 0.544 0.951 0.637 CB 1.462 103 residues pruned to eliminate duplicates Z: 73 46.921 2.116 0.879 0.573 0.917 0.653 CB 1.414 73 residues pruned to eliminate duplicates Z: 37 37.611 2.113 1.025 0.580 0.972 0.667 CB 1.395 37 residues pruned to eliminate duplicates Z: 79 46.349 2.036 0.939 0.547 0.910 0.487 CB 1.395 79 residues pruned to eliminate duplicates Z: 35 37.473 2.135 0.904 0.674 0.912 0.588 CB 1.477 35 residues pruned to eliminate duplicates Z: 64 44.124 1.997 0.855 0.611 0.937 0.508 CB 1.442 64 residues pruned to eliminate duplicates Z: 66 40.913 2.086 0.809 0.588 0.892 0.600 CA 1.385 66 residues pruned to eliminate duplicates Z: 37 37.811 2.047 0.944 0.672 0.917 0.500 CB 1.474 37 residues pruned to eliminate duplicates Z: 112 58.673 2.057 0.927 0.539 0.928 0.577 CB 1.458 115 residues pruned to eliminate duplicates Z: 6 2.463 1.473 0.857 0.248 0.800 0.600 CB 0.673 6 residues pruned to eliminate duplicates Z: 136 60.674 2.076 0.791 0.554 0.933 0.644 CA 1.428 136 residues pruned to eliminate duplicates Z: 58 37.359 2.059 0.789 0.549 0.895 0.561 CA 1.432 58 residues pruned to eliminate duplicates Z: 106 48.380 2.026 0.805 0.530 0.895 0.543 CB 1.401 106 residues pruned to eliminate duplicates Z: 147 58.547 2.059 0.773 0.540 0.918 0.610 CB 1.391 147 residues pruned to eliminate duplicates Z: 30 25.549 2.048 0.658 0.596 0.966 0.690 CA 1.321 30 residues pruned to eliminate duplicates Z: 49 34.289 2.071 0.715 0.591 0.896 0.646 CA 1.426 49 residues pruned to eliminate duplicates Z: 62 38.805 2.034 0.715 0.561 0.934 0.672 CA 1.436 62 residues pruned to eliminate duplicates Z: 65 34.014 1.996 0.791 0.501 0.875 0.594 CA 1.357 65 residues pruned to eliminate duplicates Z: 54 36.632 2.050 0.763 0.549 0.962 0.642 CB 1.380 54 residues pruned to eliminate duplicates Z: 21 20.592 1.951 0.713 0.613 0.950 0.450 CB 1.303 21 residues pruned to eliminate duplicates Z: 76 37.009 2.028 0.721 0.533 0.867 0.667 CA 1.367 76 residues pruned to eliminate duplicates Z: 60 39.485 2.038 0.643 0.583 0.966 0.661 CA 1.468 60 residues pruned to eliminate duplicates Z: 58 31.783 2.020 0.716 0.489 0.895 0.579 CA 1.372 58 residues pruned to eliminate duplicates Z: 60 34.619 2.015 0.740 0.534 0.949 0.644 CB 1.309 60 residues pruned to eliminate duplicates Z: 42 25.920 1.996 0.601 0.530 0.927 0.585 CA 1.326 42 residues pruned to eliminate duplicates Z: 50 34.787 2.083 0.726 0.585 0.898 0.673 CA 1.419 50 residues pruned to eliminate duplicates Z: 61 40.820 2.019 0.790 0.581 0.933 0.633 CB 1.445 61 residues pruned to eliminate duplicates Z: 66 34.202 1.986 0.672 0.531 0.908 0.615 CB 1.366 66 residues pruned to eliminate duplicates Z: 97 49.687 2.100 0.800 0.555 0.896 0.594 CB 1.419 97 residues pruned to eliminate duplicates Z: 37 25.410 2.013 0.703 0.612 0.889 0.639 CA 1.249 37 residues pruned to eliminate duplicates Z: 62 37.455 1.995 0.718 0.566 0.934 0.557 CA 1.404 62 residues pruned to eliminate duplicates Z: 40 25.164 1.959 0.776 0.609 0.923 0.744 CA 1.132 40 residues pruned to eliminate duplicates Z: 52 34.801 2.069 0.679 0.588 0.922 0.725 CA 1.399 52 residues pruned to eliminate duplicates Z: 104 51.226 2.051 0.797 0.585 0.922 0.621 CB 1.369 104 residues pruned to eliminate duplicates Z: 30 24.329 2.085 0.550 0.636 0.897 0.690 CA 1.373 30 residues pruned to eliminate duplicates Z: 49 39.114 2.108 0.726 0.612 0.938 0.688 CA 1.488 49 residues pruned to eliminate duplicates Z: 64 37.243 2.019 0.727 0.546 0.921 0.651 CB 1.398 64 residues pruned to eliminate duplicates Z: 60 35.109 2.032 0.660 0.598 0.898 0.695 CB 1.374 60 residues pruned to eliminate duplicates Z: 76 46.432 2.115 0.772 0.609 0.933 0.707 CA 1.382 76 residues pruned to eliminate duplicates Z: 57 34.964 2.020 0.715 0.609 0.911 0.679 CB 1.336 57 residues pruned to eliminate duplicates Z: 62 41.379 2.041 0.763 0.605 0.951 0.623 CB 1.402 62 residues pruned to eliminate duplicates Z: 64 40.156 2.025 0.771 0.564 0.937 0.683 CB 1.416 64 residues pruned to eliminate duplicates Z: 76 42.801 2.001 0.798 0.541 0.920 0.587 CA 1.435 76 residues pruned to eliminate duplicates Z: 61 40.995 2.020 0.749 0.629 0.933 0.683 CA 1.422 61 residues pruned to eliminate duplicates Z: 66 38.518 2.027 0.750 0.575 0.938 0.646 CB 1.335 66 residues pruned to eliminate duplicates Z: 88 50.353 2.087 0.843 0.567 0.931 0.667 CB 1.413 88 residues pruned to eliminate duplicates Z: 104 48.298 2.037 0.809 0.550 0.903 0.612 CB 1.362 104 residues pruned to eliminate duplicates Z: 75 36.157 1.970 0.802 0.533 0.878 0.622 CB 1.305 84 residues pruned to eliminate duplicates Z: 44 34.680 2.083 0.728 0.597 0.930 0.698 CB 1.440 44 residues pruned to eliminate duplicates Z: 51 37.515 2.088 0.765 0.568 0.940 0.660 CB 1.434 51 residues pruned to eliminate duplicates Z: 64 40.805 2.044 0.858 0.576 0.937 0.635 CB 1.343 64 residues pruned to eliminate duplicates Z: 29 24.359 1.965 0.898 0.472 0.893 0.536 CB 1.422 Z: 6 4.684 1.384 1.046 0.265 1.000 0.000 N 0.967 6 residues pruned to eliminate duplicates Z: 58 38.318 2.044 0.759 0.584 0.930 0.649 CB 1.401 87 residues pruned to eliminate duplicates Z: 52 35.618 2.076 0.734 0.581 0.922 0.647 CA 1.391 52 residues pruned to eliminate duplicates Z: 149 63.181 2.062 0.831 0.553 0.946 0.608 CB 1.381 179 residues pruned to eliminate duplicates Z: 29 17.975 1.875 0.736 0.419 0.893 0.536 CB 1.271 Z: 7 4.392 1.406 1.305 0.299 0.833 0.167 CA 0.831 7 residues pruned to eliminate duplicates Z: 19 18.431 1.944 0.804 0.388 0.944 0.500 CB 1.476 19 residues pruned to eliminate duplicates Z: 26 21.901 1.924 0.862 0.517 0.840 0.560 CB 1.431 26 residues pruned to eliminate duplicates Z: 6 3.109 1.520 0.356 0.399 1.000 0.800 CA 0.750 6 residues pruned to eliminate duplicates Z: 59 37.794 2.019 0.815 0.553 0.897 0.621 CB 1.434 59 residues pruned to eliminate duplicates Z: 14 11.172 1.690 0.752 0.570 0.846 0.538 CB 1.155 12 residues pruned to eliminate duplicates Z: 6 2.703 1.451 0.357 0.462 0.800 0.800 CB 0.798 6 1.720 1.222 0.966 0.282 0.800 0.400 C 0.512 ? Z: 7 5.812 1.329 0.582 0.573 1.000 0.667 CA 1.052 7 residues pruned to eliminate duplicates Z: 28 32.916 2.079 0.917 0.725 0.963 0.778 CB 1.348 28 residues pruned to eliminate duplicates Z: 51 37.264 2.082 0.838 0.593 0.880 0.660 CA 1.432 51 residues pruned to eliminate duplicates Z: 39 30.245 2.071 0.764 0.547 0.921 0.605 CB 1.392 39 residues pruned to eliminate duplicates Z: 59 36.344 2.035 0.821 0.538 0.879 0.603 CA 1.412 59 residues pruned to eliminate duplicates Z: 65 33.398 1.973 0.696 0.504 0.906 0.531 CB 1.372 65 residues pruned to eliminate duplicates Z: 28 32.518 2.120 0.856 0.716 0.926 0.741 CA 1.413 28 residues pruned to eliminate duplicates Z: 25 39.587 2.162 1.081 0.752 1.000 0.875 CA 1.435 25 residues pruned to eliminate duplicates Z: 29 32.673 2.101 0.911 0.671 0.964 0.786 CB 1.362 29 residues pruned to eliminate duplicates Z: 38 27.222 2.060 0.562 0.567 0.892 0.514 CA 1.461 38 residues pruned to eliminate duplicates Z: 52 35.540 2.071 0.808 0.531 0.882 0.588 CA 1.461 52 residues pruned to eliminate duplicates Z: 37 33.649 2.097 0.750 0.602 0.944 0.750 CB 1.469 37 residues pruned to eliminate duplicates Z: 149 66.682 2.057 0.840 0.606 0.946 0.682 CB 1.384 149 residues pruned to eliminate duplicates Z: 136 59.435 2.048 0.811 0.561 0.911 0.637 CB 1.426 136 residues pruned to eliminate duplicates Z: 143 65.048 2.061 0.796 0.602 0.937 0.648 CA 1.429 143 residues pruned to eliminate duplicates Z: 28 32.390 2.114 0.945 0.674 0.926 0.704 CA 1.395 28 residues pruned to eliminate duplicates Z: 31 27.333 2.031 0.973 0.607 0.933 0.667 CA 1.205 31 residues pruned to eliminate duplicates Z: 28 30.742 2.116 0.882 0.675 0.926 0.704 CA 1.365 28 residues pruned to eliminate duplicates Z: 55 32.876 2.026 0.746 0.521 0.870 0.630 CA 1.423 55 residues pruned to eliminate duplicates Z: 52 36.421 2.060 0.889 0.531 0.902 0.667 CB 1.410 52 residues pruned to eliminate duplicates Z: 35 34.578 2.130 0.838 0.605 0.941 0.676 CA 1.457 35 residues pruned to eliminate duplicates Z: 34 26.994 1.996 0.872 0.564 0.909 0.667 CA 1.300 34 residues pruned to eliminate duplicates Z: 32 31.295 2.057 0.979 0.618 0.871 0.645 CB 1.418 38 residues pruned to eliminate duplicates Z: 63 41.987 2.038 0.875 0.514 0.952 0.516 CB 1.446 63 residues pruned to eliminate duplicates Z: 34 31.358 2.115 0.741 0.658 0.909 0.758 CB 1.408 34 residues pruned to eliminate duplicates Z: 40 27.922 2.085 0.621 0.545 0.897 0.615 CA 1.410 40 residues pruned to eliminate duplicates Z: 41 31.972 2.058 0.788 0.550 0.925 0.550 CA 1.414 41 residues pruned to eliminate duplicates Z: 53 30.646 2.054 0.584 0.528 0.923 0.558 CA 1.377 53 residues pruned to eliminate duplicates Z: 54 37.536 2.064 0.875 0.531 0.906 0.642 CA 1.427 54 residues pruned to eliminate duplicates Z: 48 37.478 2.087 0.795 0.561 0.957 0.596 CA 1.437 48 residues pruned to eliminate duplicates Z: 43 30.880 2.044 0.828 0.489 0.929 0.667 CB 1.389 43 residues pruned to eliminate duplicates Z: 36 35.312 2.081 1.032 0.606 0.943 0.629 CB 1.354 36 residues pruned to eliminate duplicates Z: 50 33.608 2.020 0.901 0.502 0.918 0.551 CB 1.359 50 residues pruned to eliminate duplicates Z: 13 9.722 1.992 0.728 0.191 0.917 0.250 CB 1.286 13 residues pruned to eliminate duplicates Z: 52 34.225 2.036 0.848 0.498 0.902 0.549 CA 1.415 52 residues pruned to eliminate duplicates Z: 9 9.679 2.048 0.725 0.296 0.875 0.375 CA 1.391 9 residues pruned to eliminate duplicates Z: 15 21.578 2.122 1.125 0.536 0.857 0.643 CA 1.439 15 residues pruned to eliminate duplicates Z: 15 24.850 2.093 1.171 0.493 1.000 0.500 CA 1.472 15 residues pruned to eliminate duplicates Z: 19 19.068 1.997 0.949 0.466 0.833 0.556 CA 1.435 19 residues pruned to eliminate duplicates Z: 21 19.078 1.935 0.938 0.398 0.950 0.500 CA 1.333 21 residues pruned to eliminate duplicates Z: 111 58.086 2.043 0.947 0.591 0.909 0.691 CA 1.404 111 residues pruned to eliminate duplicates Z: 26 15.965 1.826 0.817 0.389 0.800 0.440 CB 1.353 26 residues pruned to eliminate duplicates Z: 18 22.191 2.023 1.041 0.449 1.000 0.471 CA 1.373 18 residues pruned to eliminate duplicates Z: 34 15.170 1.798 0.753 0.380 0.788 0.424 CB 1.209 34 residues pruned to eliminate duplicates Z: 15 16.969 2.013 1.062 0.378 0.929 0.429 CA 1.341 15 residues pruned to eliminate duplicates Z: 17 12.357 1.915 0.526 0.442 0.812 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 19 18.648 1.960 0.992 0.409 0.889 0.500 CA 1.393 19 residues pruned to eliminate duplicates Z: 63 34.953 1.984 0.837 0.506 0.871 0.565 CB 1.390 63 residues pruned to eliminate duplicates Z: 28 18.643 1.934 0.717 0.377 0.889 0.556 CB 1.386 28 residues pruned to eliminate duplicates Z: 23 21.297 1.966 1.064 0.417 0.864 0.545 CB 1.412 23 residues pruned to eliminate duplicates Z: 21 9.788 1.644 0.693 0.406 0.800 0.400 CB 1.085 21 residues pruned to eliminate duplicates Z: 22 8.270 1.726 0.491 0.286 0.810 0.429 CB 1.102 22 residues pruned to eliminate duplicates Z: 29 18.455 1.880 0.745 0.404 0.893 0.536 CB 1.318 29 residues pruned to eliminate duplicates Z: 118 57.794 2.035 0.844 0.580 0.940 0.675 CA 1.402 118 residues pruned to eliminate duplicates Z: 9 5.901 1.690 0.623 0.223 0.750 0.375 CB 1.403 9 residues pruned to eliminate duplicates Z: 11 7.065 1.784 0.455 0.364 0.700 0.500 CB 1.423 11 residues pruned to eliminate duplicates Z: 14 7.546 1.740 0.613 0.325 0.769 0.462 CB 1.176 14 residues pruned to eliminate duplicates Z: 91 55.177 2.093 0.854 0.654 0.922 0.722 CB 1.409 91 residues pruned to eliminate duplicates Z: 119 55.810 2.044 0.819 0.594 0.898 0.669 CB 1.406 119 residues pruned to eliminate duplicates Z: 113 59.885 2.060 0.874 0.602 0.946 0.643 CB 1.405 113 residues pruned to eliminate duplicates Z: 112 55.563 2.061 0.878 0.605 0.901 0.640 CA 1.369 112 residues pruned to eliminate duplicates Z: 110 58.299 2.071 0.853 0.623 0.945 0.725 CA 1.371 110 residues pruned to eliminate duplicates Z: 112 60.372 2.076 0.898 0.616 0.937 0.721 CA 1.391 112 residues pruned to eliminate duplicates Z: 108 57.989 2.078 0.907 0.612 0.916 0.682 CA 1.389 108 residues pruned to eliminate duplicates Z: 95 56.862 2.075 0.899 0.641 0.957 0.681 CA 1.362 95 residues pruned to eliminate duplicates Z: 93 56.405 2.069 0.835 0.647 0.957 0.717 CA 1.412 93 residues pruned to eliminate duplicates Z: 115 58.471 2.058 0.915 0.586 0.939 0.675 CB 1.363 115 residues pruned to eliminate duplicates Z: 89 53.664 2.090 0.839 0.678 0.920 0.670 CB 1.373 89 residues pruned to eliminate duplicates Z: 74 44.227 1.970 1.051 0.616 0.904 0.438 CB 1.269 74 residues pruned to eliminate duplicates Z: 103 57.004 2.073 0.877 0.615 0.931 0.627 CA 1.397 103 residues pruned to eliminate duplicates Z: 98 60.843 2.081 0.932 0.646 0.948 0.660 CB 1.414 98 residues pruned to eliminate duplicates Z: 113 61.248 2.076 0.937 0.612 0.929 0.661 CB 1.393 113 residues pruned to eliminate duplicates Z: 86 58.941 2.079 0.964 0.683 0.941 0.671 CA 1.406 86 residues pruned to eliminate duplicates Z: 111 56.743 2.019 0.886 0.616 0.936 0.609 CB 1.359 111 residues pruned to eliminate duplicates Z: 138 62.884 2.052 0.916 0.598 0.905 0.577 CB 1.376 138 residues pruned to eliminate duplicates Z: 118 62.300 2.064 0.936 0.598 0.940 0.607 CB 1.396 118 residues pruned to eliminate duplicates Z: 94 60.192 2.058 1.003 0.609 0.957 0.634 CA 1.427 94 residues pruned to eliminate duplicates Z: 90 60.325 2.080 1.045 0.665 0.933 0.618 CB 1.383 90 residues pruned to eliminate duplicates Z: 114 54.593 2.023 0.863 0.613 0.938 0.637 CB 1.306 114 residues pruned to eliminate duplicates Z: 93 58.341 2.064 0.999 0.659 0.924 0.663 CB 1.377 93 residues pruned to eliminate duplicates Z: 97 57.907 2.062 0.886 0.633 0.969 0.646 CA 1.385 97 residues pruned to eliminate duplicates Z: 84 56.342 2.102 0.881 0.682 0.928 0.639 CA 1.426 84 residues pruned to eliminate duplicates Z: 95 57.391 2.082 0.921 0.657 0.926 0.670 CB 1.382 95 residues pruned to eliminate duplicates Z: 112 54.745 2.027 0.831 0.592 0.946 0.631 CB 1.356 112 residues pruned to eliminate duplicates Z: 135 59.396 1.989 0.876 0.578 0.918 0.687 CB 1.390 149 residues pruned to eliminate duplicates Z: 6 3.658 1.740 0.894 0.125 0.800 0.200 CA 0.993 6 residues pruned to eliminate duplicates Z: 99 59.655 2.063 0.954 0.633 0.959 0.592 CB 1.375 99 residues pruned to eliminate duplicates Z: 112 59.169 2.054 0.888 0.607 0.937 0.604 CB 1.396 112 residues pruned to eliminate duplicates Z: 120 64.033 2.068 0.964 0.604 0.941 0.546 CB 1.391 120 residues pruned to eliminate duplicates Z: 70 40.247 2.006 0.812 0.591 0.928 0.667 CB 1.317 70 residues pruned to eliminate duplicates Z: 120 56.628 1.981 0.891 0.593 0.933 0.622 CB 1.360 120 residues pruned to eliminate duplicates Z: 126 52.796 1.992 0.749 0.603 0.880 0.552 CB 1.396 126 residues pruned to eliminate duplicates Z: 99 54.723 2.052 0.867 0.639 0.929 0.602 CB 1.365 99 residues pruned to eliminate duplicates Z: 64 38.402 1.993 0.835 0.575 0.921 0.603 CB 1.336 64 residues pruned to eliminate duplicates Z: 112 60.433 2.054 0.975 0.599 0.946 0.604 CB 1.360 112 residues pruned to eliminate duplicates Z: 94 55.159 2.056 0.913 0.633 0.925 0.656 CB 1.388 94 residues pruned to eliminate duplicates Z: 100 57.137 2.053 0.903 0.619 0.949 0.525 CB 1.384 100 residues pruned to eliminate duplicates Z: 98 44.464 1.973 0.848 0.566 0.907 0.649 CB 1.280 98 residues pruned to eliminate duplicates Z: 62 42.419 2.056 0.916 0.602 0.951 0.607 CB 1.316 62 residues pruned to eliminate duplicates Z: 145 71.731 2.060 0.989 0.618 0.944 0.590 CB 1.382 145 residues pruned to eliminate duplicates Z: 104 54.102 2.036 0.862 0.610 0.932 0.485 CB 1.359 104 residues pruned to eliminate duplicates Z: 92 59.600 2.061 1.114 0.660 0.945 0.549 CB 1.308 92 residues pruned to eliminate duplicates Z: 99 56.217 2.008 1.024 0.638 0.939 0.500 CB 1.308 99 residues pruned to eliminate duplicates Z: 28 28.792 2.116 0.688 0.719 0.963 0.667 CA 1.321 28 residues pruned to eliminate duplicates Z: 100 56.703 2.060 0.987 0.619 0.939 0.505 CB 1.323 100 residues pruned to eliminate duplicates Z: 64 44.483 2.081 0.908 0.593 0.952 0.651 CB 1.356 64 residues pruned to eliminate duplicates Z: 64 40.343 2.043 0.913 0.559 0.921 0.587 CB 1.333 64 residues pruned to eliminate duplicates Z: 146 65.402 2.007 0.973 0.597 0.917 0.586 CB 1.363 145 residues pruned to eliminate duplicates Z: 14 30.775 2.256 0.958 0.894 1.000 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 154 62.215 1.990 0.852 0.552 0.928 0.647 CB 1.398 154 residues pruned to eliminate duplicates Z: 94 57.954 2.075 0.962 0.658 0.935 0.624 CB 1.363 94 residues pruned to eliminate duplicates Z: 60 42.333 2.081 0.849 0.618 0.949 0.763 CB 1.351 60 residues pruned to eliminate duplicates Z: 112 58.960 2.065 0.925 0.599 0.928 0.559 CB 1.380 112 residues pruned to eliminate duplicates Z: 102 58.337 2.055 0.867 0.654 0.970 0.644 CB 1.351 102 residues pruned to eliminate duplicates Z: 69 41.695 2.023 0.792 0.609 0.971 0.618 CB 1.295 69 residues pruned to eliminate duplicates Z: 51 41.724 2.108 0.906 0.615 0.960 0.740 CB 1.373 51 residues pruned to eliminate duplicates Z: 101 57.120 2.064 1.016 0.611 0.890 0.510 CB 1.388 101 residues pruned to eliminate duplicates Z: 144 57.522 1.974 0.813 0.562 0.923 0.545 CB 1.370 144 residues pruned to eliminate duplicates Z: 92 57.435 2.080 0.966 0.632 0.934 0.604 CB 1.393 92 residues pruned to eliminate duplicates Z: 31 19.272 1.861 0.830 0.527 0.867 0.500 CB 1.161 31 residues pruned to eliminate duplicates Z: 44 26.374 1.992 0.645 0.559 0.930 0.651 CB 1.246 44 residues pruned to eliminate duplicates Z: 101 57.556 2.059 1.009 0.632 0.930 0.610 CB 1.322 101 residues pruned to eliminate duplicates Z: 53 34.922 2.034 0.838 0.612 0.942 0.615 CB 1.237 53 residues pruned to eliminate duplicates Z: 111 62.120 2.035 1.009 0.622 0.955 0.536 CB 1.353 111 residues pruned to eliminate duplicates Z: 30 16.505 1.888 0.687 0.495 0.828 0.448 CB 1.169 30 residues pruned to eliminate duplicates Z: 23 16.327 1.938 0.746 0.539 0.864 0.591 CB 1.146 23 residues pruned to eliminate duplicates Z: 111 55.115 2.017 0.891 0.603 0.900 0.582 CB 1.387 111 residues pruned to eliminate duplicates Z: 119 57.601 2.020 0.912 0.593 0.932 0.525 CB 1.348 119 residues pruned to eliminate duplicates Z: 73 41.865 2.023 0.897 0.550 0.972 0.542 CB 1.259 73 residues pruned to eliminate duplicates Z: 124 56.175 2.021 0.891 0.591 0.911 0.585 CB 1.334 124 residues pruned to eliminate duplicates Z: 59 28.571 1.869 0.626 0.511 0.914 0.603 CB 1.336 57 residues pruned to eliminate duplicates Z: 11 17.811 2.103 0.836 0.848 1.000 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 11 6.594 1.807 0.460 0.341 1.000 0.400 CB 0.940 11 residues pruned to eliminate duplicates Z: 62 44.760 2.064 1.006 0.608 0.951 0.656 CB 1.314 62 residues pruned to eliminate duplicates Z: 15 5.625 1.648 0.655 0.208 0.786 0.357 CB 0.991 15 residues pruned to eliminate duplicates Z: 111 63.315 2.061 1.026 0.604 0.955 0.573 CB 1.373 111 residues pruned to eliminate duplicates Z: 44 22.056 1.820 0.556 0.444 0.907 0.628 CB 1.386 44 residues pruned to eliminate duplicates Z: 31 19.814 1.886 0.792 0.536 0.900 0.567 CB 1.148 31 residues pruned to eliminate duplicates Z: 55 32.834 2.007 0.849 0.559 0.889 0.463 CB 1.280 55 residues pruned to eliminate duplicates Z: 67 39.951 2.040 0.846 0.567 0.924 0.682 CB 1.324 67 residues pruned to eliminate duplicates Z: 91 35.056 1.893 0.724 0.491 0.878 0.633 CB 1.302 107 residues pruned to eliminate duplicates Z: 6 4.628 1.507 0.953 0.455 0.600 0.400 N 1.228 6 residues pruned to eliminate duplicates Z: 81 37.328 1.944 0.699 0.547 0.925 0.625 CB 1.305 81 residues pruned to eliminate duplicates Z: 36 23.482 1.796 0.714 0.499 0.943 0.629 CA 1.369 36 residues pruned to eliminate duplicates Z: 39 18.337 1.744 0.545 0.449 0.895 0.605 CB 1.300 39 residues pruned to eliminate duplicates Z: 28 12.724 1.787 0.491 0.298 0.852 0.593 CB 1.352 28 residues pruned to eliminate duplicates Z: 57 28.951 1.867 0.719 0.503 0.911 0.589 CB 1.320 57 residues pruned to eliminate duplicates Z: 14 5.638 1.585 0.518 0.276 0.846 0.308 CB 0.990 14 residues pruned to eliminate duplicates Z: 40 22.157 1.846 0.669 0.469 0.897 0.667 CB 1.324 40 residues pruned to eliminate duplicates Z: 41 19.869 1.792 0.557 0.433 0.925 0.500 CB 1.304 41 residues pruned to eliminate duplicates Z: 31 16.751 1.721 0.582 0.465 0.833 0.700 CB 1.396 31 residues pruned to eliminate duplicates Z: 81 37.508 1.961 0.686 0.552 0.900 0.613 CA 1.339 81 residues pruned to eliminate duplicates Z: 37 19.675 1.820 0.393 0.489 0.917 0.667 CB 1.426 37 residues pruned to eliminate duplicates Z: 97 43.197 1.928 0.777 0.530 0.948 0.667 CB 1.317 97 residues pruned to eliminate duplicates Z: 57 23.931 1.869 0.400 0.528 0.875 0.661 CB 1.359 57 residues pruned to eliminate duplicates Z: 18 16.721 1.855 0.484 0.610 0.941 0.706 CA 1.411 18 residues pruned to eliminate duplicates Z: 27 21.407 1.829 0.628 0.500 0.923 0.615 CA 1.528 27 residues pruned to eliminate duplicates Z: 33 16.411 1.746 0.462 0.421 0.875 0.625 CA 1.410 33 residues pruned to eliminate duplicates Z: 28 20.014 1.837 0.573 0.497 0.926 0.741 CB 1.443 28 residues pruned to eliminate duplicates Z: 37 21.400 1.759 0.595 0.464 0.917 0.611 CA 1.438 37 residues pruned to eliminate duplicates Z: 28 17.869 1.791 0.443 0.512 0.963 0.704 CA 1.365 28 residues pruned to eliminate duplicates Z: 62 28.546 1.817 0.740 0.514 0.918 0.574 CB 1.242 62 residues pruned to eliminate duplicates Z: 22 14.476 1.744 0.418 0.481 0.952 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 17 17.372 1.775 0.723 0.610 0.875 0.625 CB 1.462 17 residues pruned to eliminate duplicates Z: 15 15.992 1.796 0.697 0.664 0.929 0.643 CA 1.298 15 residues pruned to eliminate duplicates Z: 21 13.318 1.653 0.520 0.577 0.900 0.600 CB 1.222 21 residues pruned to eliminate duplicates Z: 19 14.667 1.659 0.354 0.649 0.944 0.833 N 1.418 19 residues pruned to eliminate duplicates Z: 37 18.284 1.764 0.464 0.450 0.889 0.583 CB 1.396 37 residues pruned to eliminate duplicates Z: 35 22.757 1.853 0.547 0.516 0.941 0.676 CA 1.423 35 residues pruned to eliminate duplicates Z: 38 17.342 1.786 0.283 0.473 0.919 0.595 CA 1.392 38 residues pruned to eliminate duplicates Z: 53 31.896 1.903 0.723 0.526 0.962 0.673 CB 1.368 53 residues pruned to eliminate duplicates Z: 112 49.817 1.974 0.771 0.572 0.937 0.568 CB 1.346 112 residues pruned to eliminate duplicates Z: 30 21.137 1.801 0.789 0.532 0.862 0.552 CA 1.370 30 residues pruned to eliminate duplicates Z: 14 10.654 1.841 0.936 0.307 0.846 0.538 CB 1.215 14 residues pruned to eliminate duplicates Z: 27 20.022 1.851 0.656 0.535 0.923 0.615 CA 1.342 27 residues pruned to eliminate duplicates Z: 32 28.619 2.012 1.004 0.521 0.935 0.710 CB 1.335 32 residues pruned to eliminate duplicates Z: 12 13.657 1.959 0.929 0.415 0.909 0.727 CB 1.311 12 residues pruned to eliminate duplicates Z: 12 14.590 1.930 0.862 0.408 1.000 0.545 CB 1.349 12 residues pruned to eliminate duplicates Z: 32 30.197 2.029 1.020 0.560 0.935 0.645 CB 1.335 32 residues pruned to eliminate duplicates Z: 14 12.500 1.876 0.916 0.443 0.923 0.615 CB 1.108 14 residues pruned to eliminate duplicates Z: 31 31.747 1.983 1.089 0.550 0.967 0.533 CB 1.378 31 residues pruned to eliminate duplicates Z: 32 30.250 2.032 0.872 0.573 0.968 0.645 CB 1.375 32 residues pruned to eliminate duplicates Z: 6 3.004 1.351 0.863 0.272 0.800 0.200 N 0.864 6 residues pruned to eliminate duplicates Z: 32 30.222 2.005 1.060 0.554 0.935 0.548 CB 1.332 31 residues pruned to eliminate duplicates Z: 8 5.046 1.585 0.672 0.296 0.857 0.286 N 1.055 8 residues pruned to eliminate duplicates Z: 22 28.690 2.055 1.008 0.660 1.000 0.667 CB 1.308 22 residues pruned to eliminate duplicates Z: 14 17.407 1.928 0.925 0.628 0.923 0.538 CA 1.250 14 residues pruned to eliminate duplicates Z: 20 31.716 2.043 1.218 0.698 1.000 0.684 CB 1.340 20 residues pruned to eliminate duplicates Z: 10 18.419 2.033 0.681 0.804 1.000 0.778 CA 1.377 10 residues pruned to eliminate duplicates Z: 19 32.551 2.087 1.159 0.725 0.944 0.722 CB 1.471 20 residues pruned to eliminate duplicates Z: 9 27.409 2.092 1.266 0.917 1.000 0.750 CA 1.443 9 residues pruned to eliminate duplicates Z: 10 19.423 2.026 1.045 0.845 0.889 0.778 CA 1.308 10 residues pruned to eliminate duplicates Z: 19 25.724 2.071 0.780 0.719 0.944 0.667 CB 1.429 19 residues pruned to eliminate duplicates Z: 20 31.139 2.057 1.158 0.715 0.947 0.632 CB 1.398 20 residues pruned to eliminate duplicates Z: 20 27.314 2.025 1.142 0.693 0.947 0.632 CB 1.278 19 residues pruned to eliminate duplicates 358 residues left after pruning, divided into chains as follows: A: 25 B: 31 C: 294 D: 8 CC for partial structure against native data = 41.53 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.284, Contrast = 0.450, Connect. = 0.655 for dens.mod. cycle 1 = 0.284, Contrast = 0.528, Connect. = 0.690 for dens.mod. cycle 2 = 0.284, Contrast = 0.635, Connect. = 0.732 for dens.mod. cycle 3 = 0.284, Contrast = 0.658, Connect. = 0.739 for dens.mod. cycle 4 = 0.284, Contrast = 0.671, Connect. = 0.742 for dens.mod. cycle 5 = 0.284, Contrast = 0.677, Connect. = 0.744 for dens.mod. cycle 6 = 0.284, Contrast = 0.681, Connect. = 0.745 for dens.mod. cycle 7 = 0.284, Contrast = 0.683, Connect. = 0.747 for dens.mod. cycle 8 = 0.284, Contrast = 0.684, Connect. = 0.747 for dens.mod. cycle 9 = 0.284, Contrast = 0.683, Connect. = 0.748 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.88 - 3.84 - 3.34 - 3.02 - 2.80 - 2.63 - 2.49 - 2.38 - 2.29 - 2.21 0.723 0.714 0.659 0.637 0.665 0.672 0.673 0.671 0.665 0.663 0.891 0.923 0.892 0.858 0.875 0.869 0.857 0.837 0.823 0.819 N 2965 2948 2942 3029 2924 2953 3101 2920 2806 2885 Estimated mean FOM = 0.674 Pseudo-free CC = 73.88 % Best trace (cycle 3 with CC 42.88%) was saved as ./1vra-2.2-parrot-noncs/1vra-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 6.3 - FFTs and peak-searches 10.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 774.0 - Tripeptide search 15382.6 - Chain tracing 0.0 - NCS analysis 28.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:50:40 Total time: 16202.83 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 271.37 Used memory is bytes: 26726528