null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:34:58 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: ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.ins Phases from ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.phi Native data from ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.hkl Listing output to ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.lst Phases output to ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.phs Poly-Ala trace output to ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 40620 Reflections read from file ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.phi 40620 Reflections read from file ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.hkl 40620 Unique data, highest resolution = 1.440 Angstroms Anisotropic scaling: intensities multiplied by -0.000370h^2 +0.000225k^2 +0.000106l^2 +0.000080kl +0.000198hl +0.000591hk 1490 Reflections with d > 1.640 and 0 in range 1.640 > d > 1.440 added Density sharpening factor set to 1.59 Fourier grid = 64 x 128 x 115 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.658 = 0.300, Contrast = 0.395, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.815 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.636, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.645, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.825 for dens.mod. cycle 9 = 0.300, Contrast = 0.649, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1565 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 332 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 46.343 2.504 0.808 0.947 1.000 1.000 CB 1.716 B: 18 48.816 2.440 0.862 0.939 1.000 0.824 CA 1.810 C: 9 11.044 2.204 0.513 0.494 0.875 0.625 CB 1.346 D: 20 35.983 2.273 0.793 0.872 0.895 0.842 CB 1.650 19 residues pruned to eliminate duplicates E: 42 45.129 2.223 0.935 0.633 0.951 0.707 CB 1.520 F: 18 43.002 2.446 0.609 0.948 1.000 0.941 CA 1.830 18 residues pruned to eliminate duplicates G: 19 46.489 2.371 0.872 0.929 1.000 0.833 CB 1.728 18 residues pruned to eliminate duplicates H: 18 42.605 2.482 0.721 0.935 1.000 0.941 CB 1.685 18 residues pruned to eliminate duplicates I: 38 36.119 2.136 0.803 0.616 0.919 0.730 CB 1.503 J: 18 42.341 2.461 0.789 0.910 1.000 0.824 CB 1.654 18 residues pruned to eliminate duplicates K: 18 50.700 2.436 1.119 0.935 0.941 0.765 CB 1.763 18 residues pruned to eliminate duplicates L: 11 37.998 2.386 1.245 0.918 1.000 0.900 CB 1.582 11 residues pruned to eliminate duplicates M: 13 39.129 2.317 1.074 0.910 1.000 0.833 CB 1.667 N: 32 37.369 2.365 0.703 0.653 0.871 0.645 CB 1.660 32 residues pruned to eliminate duplicates O: 13 39.474 2.314 1.242 0.912 1.000 1.000 CB 1.556 13 residues pruned to eliminate duplicates P: 19 41.784 2.351 0.936 0.895 0.944 0.778 CB 1.642 20 residues pruned to eliminate duplicates Q: 14 35.353 2.180 1.000 0.912 1.000 1.000 CB 1.592 13 residues pruned to eliminate duplicates R: 19 46.852 2.349 1.156 0.896 0.944 0.778 CB 1.653 19 residues pruned to eliminate duplicates S: 40 48.821 2.217 1.037 0.659 0.974 0.744 CB 1.533 41 residues pruned to eliminate duplicates T: 13 36.761 2.307 1.216 0.894 1.000 0.917 CB 1.490 U: 18 58.280 2.421 1.231 0.944 1.000 0.882 CA 1.813 18 residues pruned to eliminate duplicates V: 7 11.929 1.878 1.297 0.542 0.833 0.667 CA 1.300 W: 19 47.345 2.357 1.197 0.889 0.944 0.833 CB 1.643 19 residues pruned to eliminate duplicates X: 13 42.631 2.308 1.327 0.927 1.000 0.833 CB 1.605 14 residues pruned to eliminate duplicates Y: 13 27.521 2.260 0.925 0.907 0.917 0.917 CB 1.416 13 residues pruned to eliminate duplicates Z: 41 38.161 2.327 0.665 0.682 0.925 0.725 CB 1.425 30 residues pruned to eliminate duplicates Z: 13 39.026 2.328 1.144 0.914 1.000 0.917 CB 1.597 13 residues pruned to eliminate duplicates Z: 12 32.811 2.266 0.978 0.891 1.000 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 12 30.677 2.291 1.034 0.899 0.909 0.818 CB 1.561 16 residues pruned to eliminate duplicates Z: 41 40.020 2.132 0.986 0.612 0.950 0.725 CB 1.415 38 residues pruned to eliminate duplicates Z: 12 28.847 2.250 0.944 0.914 0.909 0.909 CB 1.547 12 residues pruned to eliminate duplicates Z: 12 23.470 2.082 1.239 0.528 0.909 0.818 C 1.625 Z: 19 37.291 2.365 0.720 0.936 0.944 0.889 CB 1.594 19 residues pruned to eliminate duplicates Z: 18 50.889 2.488 1.026 0.934 1.000 0.941 CB 1.707 19 residues pruned to eliminate duplicates Z: 14 13.746 1.969 0.209 0.838 1.000 0.923 CB 1.197 14 residues pruned to eliminate duplicates Z: 57 50.026 2.161 1.043 0.608 0.964 0.714 CB 1.417 56 residues pruned to eliminate duplicates Z: 19 42.187 2.294 1.207 0.884 0.889 0.667 CB 1.596 19 residues pruned to eliminate duplicates Z: 6 22.628 2.287 0.994 0.790 1.000 0.600 CB 1.721 8 residues pruned to eliminate duplicates Z: 19 48.729 2.323 1.348 0.882 0.944 0.722 CB 1.613 19 residues pruned to eliminate duplicates Z: 18 45.573 2.473 0.859 0.934 1.000 0.824 CB 1.677 18 residues pruned to eliminate duplicates Z: 17 46.577 2.474 0.946 0.945 1.000 0.750 CB 1.675 17 residues pruned to eliminate duplicates Z: 19 43.495 2.352 0.863 0.939 1.000 0.833 CB 1.626 19 residues pruned to eliminate duplicates Z: 17 17.185 2.005 0.997 0.389 0.875 0.688 CB 1.379 Z: 14 21.915 1.880 0.612 0.875 1.000 0.846 CA 1.459 14 residues pruned to eliminate duplicates Z: 14 18.445 1.861 0.416 0.876 1.000 0.923 CA 1.410 14 residues pruned to eliminate duplicates Z: 19 38.602 2.327 0.881 0.865 0.944 0.722 CB 1.613 19 residues pruned to eliminate duplicates Z: 12 22.124 2.053 0.549 0.930 1.000 1.000 CA 1.467 12 residues pruned to eliminate duplicates Z: 35 43.429 2.238 0.868 0.662 1.000 0.853 CB 1.533 35 residues pruned to eliminate duplicates Z: 35 19.962 1.934 0.686 0.446 0.824 0.441 CB 1.347 18 residues pruned to eliminate duplicates Z: 16 22.017 2.143 1.029 0.423 0.933 0.600 CB 1.518 16 residues pruned to eliminate duplicates Z: 12 23.486 2.077 0.839 0.924 0.909 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 19 50.345 2.418 0.913 0.933 1.000 0.889 CB 1.791 19 residues pruned to eliminate duplicates Z: 12 22.688 2.086 0.590 0.909 1.000 0.909 CA 1.464 12 residues pruned to eliminate duplicates Z: 83 45.084 2.063 0.799 0.558 0.902 0.598 CB 1.406 76 residues pruned to eliminate duplicates Z: 41 43.056 2.305 1.164 0.652 0.850 0.650 CB 1.394 44 residues pruned to eliminate duplicates Z: 18 44.595 2.454 0.802 0.936 1.000 0.824 CB 1.703 18 residues pruned to eliminate duplicates Z: 36 44.322 2.334 1.118 0.679 0.886 0.686 CB 1.451 36 residues pruned to eliminate duplicates Z: 18 48.318 2.482 0.921 0.948 1.000 0.882 CB 1.697 18 residues pruned to eliminate duplicates Z: 13 30.471 2.266 0.874 0.887 1.000 0.833 CB 1.493 13 residues pruned to eliminate duplicates Z: 15 13.806 1.855 0.260 0.803 1.000 0.786 CB 1.211 15 residues pruned to eliminate duplicates Z: 14 20.280 1.876 0.511 0.857 1.000 0.846 CA 1.462 14 residues pruned to eliminate duplicates Z: 16 20.138 2.063 0.784 0.506 0.933 0.867 CB 1.505 11 residues pruned to eliminate duplicates Z: 14 39.744 2.224 1.174 0.876 1.000 0.923 CB 1.657 14 residues pruned to eliminate duplicates Z: 69 48.572 2.197 1.059 0.581 0.838 0.618 CB 1.436 40 residues pruned to eliminate duplicates Z: 45 44.486 2.319 1.151 0.582 0.886 0.568 CB 1.402 45 residues pruned to eliminate duplicates Z: 19 44.376 2.402 0.913 0.915 0.944 0.889 CB 1.703 19 residues pruned to eliminate duplicates Z: 14 22.509 1.878 0.608 0.876 1.000 0.923 CA 1.503 14 residues pruned to eliminate duplicates Z: 12 24.714 2.103 0.842 0.844 0.909 0.545 CB 1.573 12 residues pruned to eliminate duplicates Z: 42 38.182 2.180 0.951 0.597 0.951 0.634 CB 1.344 34 residues pruned to eliminate duplicates Z: 58 42.593 2.263 0.832 0.649 0.877 0.667 CB 1.351 58 residues pruned to eliminate duplicates Z: 21 19.359 2.074 0.708 0.572 0.850 0.600 CB 1.341 21 residues pruned to eliminate duplicates Z: 12 28.840 2.236 1.048 0.914 0.909 0.909 CB 1.477 12 residues pruned to eliminate duplicates Z: 13 13.986 2.013 0.135 0.864 1.000 0.833 CB 1.295 13 residues pruned to eliminate duplicates Z: 20 46.021 2.329 0.984 0.941 1.000 0.895 CB 1.586 20 residues pruned to eliminate duplicates Z: 13 37.427 2.312 1.192 0.930 1.000 0.917 CB 1.491 20 residues pruned to eliminate duplicates Z: 11 5.334 1.760 0.300 0.236 0.800 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 19 42.517 2.371 0.793 0.936 1.000 0.833 CB 1.641 19 residues pruned to eliminate duplicates Z: 18 38.559 2.450 0.589 0.930 1.000 0.882 CB 1.680 18 residues pruned to eliminate duplicates Z: 58 44.452 2.126 1.013 0.613 0.877 0.579 CB 1.409 58 residues pruned to eliminate duplicates Z: 19 44.140 2.311 1.054 0.908 0.944 0.944 CB 1.648 19 residues pruned to eliminate duplicates Z: 12 33.516 2.332 1.161 0.911 1.000 1.000 CB 1.422 12 residues pruned to eliminate duplicates Z: 9 18.456 2.142 0.997 0.650 1.000 0.750 CB 1.326 9 residues pruned to eliminate duplicates Z: 6 4.589 1.497 0.811 0.498 0.600 0.600 C 1.264 6 residues pruned to eliminate duplicates Z: 34 34.353 2.180 1.099 0.603 0.788 0.636 CB 1.504 34 residues pruned to eliminate duplicates Z: 11 25.864 2.134 0.914 0.921 1.000 0.900 CB 1.409 11 residues pruned to eliminate duplicates Z: 13 30.456 2.176 1.126 0.929 1.000 0.917 CB 1.330 13 residues pruned to eliminate duplicates Z: 12 21.256 2.069 0.356 0.881 1.000 0.636 CB 1.654 12 residues pruned to eliminate duplicates Z: 12 27.361 2.098 1.093 0.920 0.909 0.545 CA 1.454 12 residues pruned to eliminate duplicates Z: 13 16.298 2.040 0.261 0.878 1.000 0.917 CB 1.327 13 residues pruned to eliminate duplicates Z: 28 34.670 2.213 0.921 0.583 0.926 0.667 CB 1.565 28 residues pruned to eliminate duplicates Z: 18 50.141 2.438 1.153 0.934 1.000 0.765 CB 1.616 18 residues pruned to eliminate duplicates Z: 15 18.256 1.970 0.840 0.540 0.857 0.714 CA 1.510 15 residues pruned to eliminate duplicates Z: 12 11.151 2.239 0.874 0.372 0.818 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 20 32.647 2.255 0.587 0.880 0.947 0.842 CB 1.600 20 residues pruned to eliminate duplicates Z: 12 23.031 2.076 0.639 0.894 1.000 1.000 CA 1.463 12 residues pruned to eliminate duplicates Z: 18 61.234 2.444 1.301 0.955 1.000 0.765 CB 1.815 18 residues pruned to eliminate duplicates Z: 18 47.941 2.469 0.945 0.957 1.000 0.824 CB 1.662 18 residues pruned to eliminate duplicates Z: 49 48.605 2.241 1.211 0.602 0.896 0.583 CB 1.435 49 residues pruned to eliminate duplicates Z: 48 50.130 2.233 1.145 0.585 0.957 0.638 CB 1.470 48 residues pruned to eliminate duplicates Z: 13 35.388 2.262 1.145 0.898 1.000 0.667 CB 1.506 13 residues pruned to eliminate duplicates Z: 57 42.255 2.141 0.950 0.585 0.929 0.571 CB 1.342 57 residues pruned to eliminate duplicates Z: 14 35.610 2.162 1.207 0.866 1.000 0.615 CB 1.515 14 residues pruned to eliminate duplicates Z: 18 36.137 2.420 0.593 0.939 1.000 0.882 CB 1.580 18 residues pruned to eliminate duplicates Z: 8 15.105 2.173 0.818 0.456 1.000 0.714 CB 1.512 8 residues pruned to eliminate duplicates Z: 13 17.497 2.060 0.384 0.877 1.000 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 33 19.423 2.041 0.610 0.488 0.844 0.594 CB 1.253 33 residues pruned to eliminate duplicates Z: 42 48.251 2.242 1.084 0.619 0.951 0.756 CB 1.515 42 residues pruned to eliminate duplicates Z: 13 32.470 2.236 1.198 0.918 1.000 1.000 CB 1.345 13 residues pruned to eliminate duplicates Z: 24 31.154 2.130 0.983 0.617 1.000 0.652 CB 1.377 24 residues pruned to eliminate duplicates Z: 18 57.846 2.404 1.287 0.944 1.000 0.706 CB 1.767 18 residues pruned to eliminate duplicates Z: 12 16.863 2.064 0.535 0.848 1.000 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 12 32.207 2.287 1.280 0.911 1.000 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 12 35.413 2.265 1.202 0.936 0.909 0.909 CB 1.640 12 residues pruned to eliminate duplicates Z: 12 21.621 2.046 0.751 0.891 0.909 0.818 CB 1.439 12 residues pruned to eliminate duplicates Z: 13 18.899 1.996 0.677 0.811 1.000 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 14 13.217 1.949 0.554 0.538 0.846 0.692 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 26.398 2.107 0.669 0.883 1.000 0.846 CB 1.505 14 residues pruned to eliminate duplicates Z: 14 13.664 1.943 0.084 0.831 1.000 0.846 CB 1.352 14 residues pruned to eliminate duplicates Z: 18 54.989 2.409 1.228 0.958 1.000 0.941 CB 1.705 18 residues pruned to eliminate duplicates Z: 17 54.658 2.417 1.386 0.953 0.938 0.750 CB 1.740 17 residues pruned to eliminate duplicates Z: 12 35.765 2.341 1.167 0.920 1.000 0.909 CB 1.497 12 residues pruned to eliminate duplicates Z: 12 11.561 1.899 0.327 0.827 0.909 0.545 CB 1.146 12 residues pruned to eliminate duplicates Z: 13 21.991 2.145 0.625 0.902 1.000 0.917 CB 1.299 13 residues pruned to eliminate duplicates Z: 18 38.361 2.422 0.533 0.926 1.000 0.882 CA 1.758 18 residues pruned to eliminate duplicates Z: 61 58.924 2.237 1.087 0.655 0.950 0.767 CB 1.485 61 residues pruned to eliminate duplicates Z: 31 47.740 2.254 1.343 0.713 0.867 0.667 CB 1.569 31 residues pruned to eliminate duplicates Z: 37 35.456 2.170 0.799 0.622 0.917 0.722 CB 1.472 37 residues pruned to eliminate duplicates Z: 49 39.366 2.187 0.926 0.695 0.875 0.583 CB 1.290 49 residues pruned to eliminate duplicates Z: 13 30.957 2.087 0.815 0.913 1.000 1.000 CA 1.670 13 residues pruned to eliminate duplicates Z: 34 42.542 2.271 1.132 0.668 0.909 0.636 CB 1.440 34 residues pruned to eliminate duplicates Z: 13 31.666 2.222 1.346 0.878 1.000 0.750 CB 1.273 13 residues pruned to eliminate duplicates Z: 14 15.097 1.922 0.186 0.875 1.000 0.923 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 35.540 2.152 1.147 0.939 1.000 0.727 CB 1.612 12 residues pruned to eliminate duplicates Z: 12 18.185 2.082 0.406 0.915 1.000 0.818 CB 1.323 12 residues pruned to eliminate duplicates Z: 37 44.255 2.212 0.971 0.658 0.944 0.778 CB 1.547 37 residues pruned to eliminate duplicates 6 1.479 1.739 0.069 0.500 0.600 0.600 CB 0.593 ? Z: 9 15.835 2.299 0.652 0.528 0.875 0.625 CB 1.639 9 residues pruned to eliminate duplicates Z: 9 5.937 2.356 0.296 0.440 0.625 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 49 45.726 2.206 1.047 0.725 0.875 0.604 CB 1.363 49 residues pruned to eliminate duplicates Z: 14 28.043 2.116 0.890 0.885 1.000 0.846 CB 1.404 14 residues pruned to eliminate duplicates Z: 17 14.933 1.916 0.860 0.459 0.812 0.625 CB 1.344 17 residues pruned to eliminate duplicates Z: 39 54.599 2.274 1.225 0.728 0.921 0.711 CB 1.547 40 residues pruned to eliminate duplicates Z: 14 15.990 1.944 0.723 0.554 0.923 0.692 CB 1.361 14 residues pruned to eliminate duplicates Z: 12 14.542 1.921 0.379 0.804 1.000 0.545 CB 1.269 12 residues pruned to eliminate duplicates Z: 11 13.673 1.898 0.498 0.848 1.000 0.900 CB 1.128 11 residues pruned to eliminate duplicates Z: 14 38.129 2.228 1.120 0.890 1.000 0.923 CB 1.610 14 residues pruned to eliminate duplicates Z: 12 22.028 2.091 0.549 0.913 0.909 0.818 CB 1.597 12 residues pruned to eliminate duplicates Z: 14 35.051 2.193 1.085 0.845 1.000 0.692 CB 1.581 14 residues pruned to eliminate duplicates Z: 13 35.973 2.265 1.313 0.892 1.000 0.750 CB 1.424 13 residues pruned to eliminate duplicates Z: 41 42.151 2.303 1.122 0.581 0.900 0.650 CB 1.401 41 residues pruned to eliminate duplicates Z: 37 39.325 2.228 1.170 0.609 0.889 0.639 CB 1.375 37 residues pruned to eliminate duplicates Z: 6 8.510 1.647 0.685 0.867 1.000 1.000 CB 1.003 6 residues pruned to eliminate duplicates Z: 14 16.962 1.965 0.294 0.838 1.000 0.846 CB 1.383 14 residues pruned to eliminate duplicates Z: 15 12.716 1.737 0.475 0.777 0.857 0.571 CB 1.212 15 residues pruned to eliminate duplicates 6 1.689 1.653 -0.172 0.389 0.800 0.600 CB 0.776 ? Z: 11 24.073 2.142 0.865 0.894 1.000 0.900 CB 1.367 11 residues pruned to eliminate duplicates Z: 52 37.251 2.164 0.902 0.660 0.863 0.686 CB 1.266 52 residues pruned to eliminate duplicates Z: 13 21.588 1.943 0.542 0.883 1.000 0.917 CB 1.504 13 residues pruned to eliminate duplicates Z: 7 9.822 2.218 0.355 0.653 1.000 0.833 CB 1.157 7 residues pruned to eliminate duplicates Z: 18 14.867 1.936 0.692 0.438 0.882 0.706 CB 1.329 18 residues pruned to eliminate duplicates Z: 12 12.677 2.007 0.338 0.772 0.909 0.727 CB 1.232 12 residues pruned to eliminate duplicates Z: 12 29.711 2.121 0.986 0.911 1.000 0.909 CB 1.507 12 residues pruned to eliminate duplicates Z: 14 19.874 1.832 0.454 0.864 1.000 0.769 CA 1.518 14 residues pruned to eliminate duplicates Z: 27 29.802 2.116 0.938 0.601 0.923 0.615 CB 1.402 27 residues pruned to eliminate duplicates Z: 11 12.794 2.001 0.473 0.708 0.900 0.500 CB 1.262 11 residues pruned to eliminate duplicates Z: 18 54.496 2.436 1.264 0.946 1.000 0.824 CB 1.657 18 residues pruned to eliminate duplicates Z: 14 35.744 2.125 1.275 0.917 1.000 0.692 CB 1.447 14 residues pruned to eliminate duplicates Z: 8 19.912 2.214 1.197 0.751 0.857 0.714 CA 1.443 8 residues pruned to eliminate duplicates Z: 7 7.932 1.577 0.788 0.800 0.833 0.667 CB 1.060 7 residues pruned to eliminate duplicates Z: 13 16.778 1.926 0.227 0.885 1.000 1.000 CB 1.480 13 residues pruned to eliminate duplicates Z: 18 37.448 2.455 0.515 0.936 1.000 0.941 CB 1.700 18 residues pruned to eliminate duplicates Z: 13 15.969 1.964 0.354 0.793 1.000 0.833 CB 1.341 13 residues pruned to eliminate duplicates Z: 18 19.767 1.849 1.021 0.439 0.941 0.529 CB 1.452 18 residues pruned to eliminate duplicates Z: 11 14.110 1.935 1.098 0.368 0.900 0.800 CB 1.407 11 residues pruned to eliminate duplicates Z: 14 34.118 2.216 0.933 0.896 1.000 0.923 CB 1.582 14 residues pruned to eliminate duplicates Z: 13 19.335 1.968 0.376 0.840 1.000 0.750 CA 1.538 13 residues pruned to eliminate duplicates Z: 12 17.071 1.966 0.861 0.622 0.909 0.727 CB 1.379 12 residues pruned to eliminate duplicates Z: 25 25.612 2.314 0.826 0.518 0.875 0.625 CB 1.389 25 residues pruned to eliminate duplicates Z: 7 6.147 2.106 1.168 0.549 1.000 0.667 CB 0.524 7 residues pruned to eliminate duplicates Z: 13 33.751 2.108 0.914 0.927 1.000 0.833 CB 1.692 13 residues pruned to eliminate duplicates Z: 14 28.588 2.148 1.098 0.859 0.923 0.692 CB 1.403 14 residues pruned to eliminate duplicates Z: 13 11.751 1.986 0.076 0.828 0.917 0.833 CB 1.304 13 residues pruned to eliminate duplicates Z: 41 40.582 2.242 0.793 0.640 0.925 0.800 CB 1.514 41 residues pruned to eliminate duplicates Z: 58 41.181 2.200 0.965 0.602 0.860 0.667 CB 1.331 58 residues pruned to eliminate duplicates Z: 19 36.751 2.271 0.901 0.884 0.889 0.833 CB 1.630 19 residues pruned to eliminate duplicates Z: 34 35.301 2.166 0.694 0.597 0.970 0.697 CB 1.573 34 residues pruned to eliminate duplicates Z: 13 37.986 2.327 1.168 0.886 1.000 1.000 CB 1.569 13 residues pruned to eliminate duplicates Z: 15 22.113 1.922 1.048 0.592 0.857 0.571 CB 1.605 15 residues pruned to eliminate duplicates Z: 17 18.713 2.052 0.698 0.695 0.938 0.812 CB 1.199 17 residues pruned to eliminate duplicates Z: 11 10.406 1.928 0.256 0.824 0.900 0.800 CB 1.140 11 residues pruned to eliminate duplicates Z: 15 16.784 2.093 0.841 0.616 0.786 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 12 15.699 1.853 0.900 0.545 1.000 0.636 CB 1.286 12 residues pruned to eliminate duplicates Z: 7 2.817 1.681 0.292 0.314 0.667 0.500 CB 0.976 7 residues pruned to eliminate duplicates Z: 13 9.574 1.785 0.495 0.785 0.750 0.667 CB 1.075 13 residues pruned to eliminate duplicates Z: 36 34.220 2.114 0.995 0.674 0.800 0.657 CB 1.461 36 residues pruned to eliminate duplicates Z: 12 6.915 1.991 0.376 0.342 0.727 0.364 CB 1.243 12 residues pruned to eliminate duplicates Z: 19 36.823 2.375 0.512 0.938 1.000 0.889 CB 1.680 19 residues pruned to eliminate duplicates Z: 24 30.940 2.095 0.979 0.657 0.957 0.826 CB 1.406 24 residues pruned to eliminate duplicates Z: 56 34.236 2.174 0.610 0.593 0.873 0.745 CB 1.383 56 residues pruned to eliminate duplicates Z: 37 30.668 2.098 0.714 0.587 0.917 0.778 CB 1.426 37 residues pruned to eliminate duplicates Z: 19 32.775 2.291 0.527 0.879 0.944 0.944 CB 1.696 19 residues pruned to eliminate duplicates Z: 16 21.834 2.048 0.639 0.679 1.000 0.600 CB 1.425 16 residues pruned to eliminate duplicates Z: 33 43.666 2.265 1.118 0.714 0.875 0.781 CB 1.515 33 residues pruned to eliminate duplicates Z: 12 10.713 2.089 0.633 0.366 0.818 0.455 CB 1.337 10 residues pruned to eliminate duplicates Z: 7 3.065 1.246 0.206 0.517 0.833 0.667 CA 0.983 Z: 30 28.408 2.099 0.865 0.552 0.897 0.759 CB 1.429 30 residues pruned to eliminate duplicates Z: 8 16.942 2.049 1.235 0.693 1.000 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 41 20.056 2.007 0.381 0.489 0.900 0.525 CB 1.286 41 residues pruned to eliminate duplicates Z: 8 2.469 1.435 0.620 0.342 0.714 0.714 CB 0.668 Z: 19 29.718 2.346 0.330 0.919 0.944 0.944 CA 1.675 19 residues pruned to eliminate duplicates Z: 13 18.961 2.011 0.446 0.813 1.000 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 14 12.423 1.761 0.475 0.770 1.000 0.615 CB 1.045 14 residues pruned to eliminate duplicates Z: 15 26.902 2.042 0.981 0.789 0.929 0.429 CB 1.485 15 residues pruned to eliminate duplicates Z: 19 33.651 2.348 0.700 0.922 0.944 0.778 CB 1.480 19 residues pruned to eliminate duplicates Z: 12 25.495 1.995 0.712 0.909 1.000 0.455 CB 1.597 12 residues pruned to eliminate duplicates Z: 17 31.979 2.288 0.893 0.629 1.000 0.812 CB 1.635 17 residues pruned to eliminate duplicates Z: 27 18.063 1.947 0.436 0.538 0.962 0.654 CB 1.269 27 residues pruned to eliminate duplicates Z: 35 32.283 2.125 0.661 0.643 0.971 0.676 CB 1.414 35 residues pruned to eliminate duplicates Z: 39 47.039 2.250 1.153 0.578 0.974 0.816 CB 1.501 39 residues pruned to eliminate duplicates Z: 9 18.468 2.167 0.501 0.849 0.875 0.750 CA 1.701 9 residues pruned to eliminate duplicates Z: 29 35.433 2.190 1.080 0.575 0.929 0.714 CB 1.473 29 residues pruned to eliminate duplicates Z: 12 25.654 2.062 1.006 0.937 1.000 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 6 3.849 1.619 -0.180 0.727 1.000 0.800 CB 1.057 Z: 24 33.041 2.090 0.886 0.671 1.000 0.783 CB 1.493 24 residues pruned to eliminate duplicates Z: 12 32.634 2.320 1.036 0.907 1.000 0.909 CB 1.480 12 residues pruned to eliminate duplicates Z: 19 20.553 1.942 0.932 0.647 0.944 0.722 CB 1.192 19 residues pruned to eliminate duplicates Z: 12 20.631 2.045 0.726 0.889 0.909 0.727 CB 1.395 12 residues pruned to eliminate duplicates Z: 14 16.859 2.128 0.684 0.569 0.769 0.692 CB 1.587 14 residues pruned to eliminate duplicates Z: 17 22.967 2.089 0.614 0.702 1.000 0.812 CB 1.416 17 residues pruned to eliminate duplicates Z: 43 41.450 2.279 1.015 0.679 0.881 0.643 CB 1.340 43 residues pruned to eliminate duplicates Z: 64 43.477 2.198 0.956 0.619 0.857 0.683 CB 1.329 64 residues pruned to eliminate duplicates Z: 13 18.984 1.965 0.428 0.889 1.000 0.750 CB 1.406 13 residues pruned to eliminate duplicates Z: 6 2.743 1.579 -0.163 0.656 0.800 0.800 CB 1.004 Z: 61 59.067 2.238 1.179 0.628 0.917 0.650 CB 1.513 61 residues pruned to eliminate duplicates Z: 41 50.765 2.280 1.400 0.640 0.925 0.600 CB 1.391 40 residues pruned to eliminate duplicates Z: 11 13.208 2.012 0.349 0.787 1.000 0.400 CB 1.195 11 residues pruned to eliminate duplicates Z: 12 26.112 2.085 0.928 0.913 1.000 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 11 26.272 2.089 1.088 0.861 1.000 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 14 7.349 1.475 0.332 0.823 0.846 0.538 CB 0.927 14 residues pruned to eliminate duplicates Z: 23 28.676 2.274 1.135 0.517 0.864 0.545 CB 1.434 23 residues pruned to eliminate duplicates Z: 59 39.891 2.173 0.843 0.600 0.862 0.586 CB 1.379 59 residues pruned to eliminate duplicates Z: 9 21.208 2.185 0.722 0.832 1.000 0.375 CB 1.496 9 residues pruned to eliminate duplicates Z: 12 25.027 2.036 0.819 0.920 1.000 0.727 CA 1.435 12 residues pruned to eliminate duplicates Z: 23 14.364 2.056 0.538 0.489 0.818 0.409 CB 1.197 23 residues pruned to eliminate duplicates Z: 7 4.734 1.836 0.387 0.352 0.667 0.333 CB 1.337 7 residues pruned to eliminate duplicates Z: 12 19.121 2.238 0.603 0.634 0.909 0.727 CA 1.559 12 residues pruned to eliminate duplicates Z: 28 34.069 2.196 0.899 0.572 1.000 0.778 CB 1.467 28 residues pruned to eliminate duplicates Z: 27 13.714 1.908 0.457 0.469 0.846 0.538 CB 1.179 27 residues pruned to eliminate duplicates Z: 31 41.831 2.236 0.992 0.613 1.000 0.833 CB 1.541 31 residues pruned to eliminate duplicates Z: 13 34.252 2.262 1.058 0.922 1.000 1.000 CB 1.495 13 residues pruned to eliminate duplicates Z: 19 19.803 2.254 1.051 0.379 0.833 0.556 CB 1.379 19 residues pruned to eliminate duplicates Z: 29 37.731 2.129 0.994 0.612 0.964 0.750 CB 1.566 29 residues pruned to eliminate duplicates Z: 25 17.946 1.901 0.693 0.518 0.875 0.583 CB 1.278 25 residues pruned to eliminate duplicates Z: 18 58.586 2.425 1.247 0.958 1.000 0.941 CB 1.789 18 residues pruned to eliminate duplicates Z: 20 16.178 1.925 0.503 0.591 0.947 0.632 CB 1.241 20 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 125 B: 54 C: 71 CC for partial structure against native data = 40.94 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.437, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.501, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.818 for dens.mod. cycle 4 = 0.300, Contrast = 0.628, Connect. = 0.820 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.822 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.823 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.824 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1609 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 341 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 42.520 2.460 0.612 0.929 1.000 1.000 CB 1.820 B: 27 24.935 2.193 0.477 0.585 0.962 0.615 CB 1.448 C: 14 38.521 2.248 0.865 0.865 1.000 0.769 CB 1.866 D: 18 41.185 2.514 0.472 0.943 1.000 0.882 CB 1.871 E: 19 42.130 2.424 0.746 0.916 1.000 0.833 CB 1.657 18 residues pruned to eliminate duplicates F: 19 35.779 2.442 0.578 0.907 0.944 0.889 CB 1.647 19 residues pruned to eliminate duplicates G: 12 37.331 2.373 0.991 0.929 0.909 0.909 CB 1.834 H: 13 28.745 2.197 1.035 0.842 0.833 0.750 CB 1.659 13 residues pruned to eliminate duplicates I: 24 35.956 2.167 0.924 0.639 0.957 0.870 CB 1.650 14 residues pruned to eliminate duplicates J: 18 44.593 2.538 0.635 0.949 1.000 0.882 CB 1.798 19 residues pruned to eliminate duplicates K: 41 52.449 2.363 0.810 0.645 0.975 0.750 CB 1.737 17 residues pruned to eliminate duplicates L: 43 45.950 2.400 0.688 0.653 0.905 0.643 CB 1.677 18 residues pruned to eliminate duplicates M: 59 51.379 2.262 0.830 0.641 0.966 0.690 CB 1.479 37 residues pruned to eliminate duplicates N: 51 45.878 2.271 0.619 0.683 0.940 0.780 CB 1.587 43 residues pruned to eliminate duplicates O: 14 35.098 2.283 0.822 0.837 1.000 0.846 CB 1.751 14 residues pruned to eliminate duplicates P: 13 32.524 2.184 0.825 0.937 1.000 0.833 CB 1.639 13 residues pruned to eliminate duplicates Q: 10 15.396 2.416 0.826 0.408 0.778 0.556 CB 1.648 10 residues pruned to eliminate duplicates R: 19 44.389 2.404 0.912 0.892 0.944 0.667 CB 1.732 19 residues pruned to eliminate duplicates S: 18 56.067 2.550 1.028 0.947 1.000 0.941 CB 1.817 18 residues pruned to eliminate duplicates T: 14 24.532 2.017 0.509 0.840 1.000 0.769 CA 1.668 14 residues pruned to eliminate duplicates U: 14 18.680 2.096 0.803 0.440 0.923 0.692 CB 1.580 V: 19 40.545 2.423 0.674 0.935 1.000 0.944 CB 1.642 19 residues pruned to eliminate duplicates W: 20 34.202 2.368 0.567 0.903 1.000 0.842 CB 1.507 19 residues pruned to eliminate duplicates X: 7 15.633 2.137 0.761 0.512 1.000 0.667 CA 1.677 Y: 13 27.688 2.166 0.799 0.844 0.917 0.833 CB 1.664 13 residues pruned to eliminate duplicates Z: 20 42.081 2.347 0.917 0.900 0.947 0.737 CB 1.618 20 residues pruned to eliminate duplicates Z: 10 11.612 2.175 0.758 0.438 0.889 0.556 CB 1.214 Z: 18 44.550 2.477 0.865 0.944 0.941 0.882 CB 1.721 18 residues pruned to eliminate duplicates Z: 45 52.875 2.338 0.874 0.610 0.955 0.682 CB 1.717 45 residues pruned to eliminate duplicates Z: 14 37.474 2.298 0.859 0.882 1.000 0.923 CB 1.760 14 residues pruned to eliminate duplicates Z: 12 32.552 2.384 0.587 0.908 1.000 0.909 CB 1.842 12 residues pruned to eliminate duplicates Z: 13 30.803 2.235 0.930 0.915 1.000 1.000 CB 1.457 13 residues pruned to eliminate duplicates Z: 18 44.094 2.507 0.591 0.945 1.000 0.882 CA 1.856 18 residues pruned to eliminate duplicates Z: 15 36.007 2.152 0.903 0.885 1.000 0.786 CB 1.696 15 residues pruned to eliminate duplicates Z: 13 25.313 2.102 0.571 0.863 1.000 0.583 CB 1.623 13 residues pruned to eliminate duplicates Z: 9 10.056 1.831 0.783 0.475 0.875 0.500 CA 1.277 8 residues pruned to eliminate duplicates Z: 42 38.357 2.206 0.840 0.601 0.902 0.756 CB 1.486 42 residues pruned to eliminate duplicates Z: 18 50.745 2.494 0.915 0.947 1.000 0.706 CB 1.782 18 residues pruned to eliminate duplicates Z: 11 19.665 1.968 0.525 0.867 0.900 0.800 CA 1.684 11 residues pruned to eliminate duplicates Z: 39 32.697 2.223 0.607 0.585 0.921 0.737 CB 1.487 39 residues pruned to eliminate duplicates Z: 13 32.832 2.341 0.911 0.885 1.000 0.750 CB 1.530 14 residues pruned to eliminate duplicates Z: 19 46.974 2.446 0.890 0.906 1.000 0.889 CB 1.703 19 residues pruned to eliminate duplicates Z: 41 36.792 2.201 0.745 0.590 0.925 0.775 CB 1.501 41 residues pruned to eliminate duplicates Z: 14 23.035 2.069 0.672 0.866 1.000 0.846 CB 1.353 14 residues pruned to eliminate duplicates Z: 18 49.979 2.536 0.868 0.944 1.000 0.882 CB 1.772 18 residues pruned to eliminate duplicates Z: 19 47.644 2.443 0.929 0.911 1.000 0.889 CB 1.688 19 residues pruned to eliminate duplicates Z: 12 22.072 2.051 0.694 0.902 0.909 0.818 CA 1.503 12 residues pruned to eliminate duplicates Z: 13 23.317 2.103 0.476 0.847 0.917 0.667 CB 1.756 13 residues pruned to eliminate duplicates Z: 13 26.643 2.089 0.567 0.892 1.000 0.750 CB 1.688 13 residues pruned to eliminate duplicates Z: 19 45.468 2.371 1.014 0.893 0.944 0.667 CB 1.707 19 residues pruned to eliminate duplicates Z: 17 46.175 2.513 0.870 0.950 0.938 0.750 CB 1.806 17 residues pruned to eliminate duplicates Z: 19 44.854 2.432 0.826 0.933 0.944 0.611 CB 1.759 19 residues pruned to eliminate duplicates Z: 14 24.592 2.029 0.455 0.883 1.000 0.769 CA 1.670 14 residues pruned to eliminate duplicates Z: 14 24.098 2.148 0.753 0.874 1.000 0.923 CB 1.292 14 residues pruned to eliminate duplicates Z: 13 20.492 2.088 0.608 0.773 0.917 0.917 CB 1.509 13 residues pruned to eliminate duplicates Z: 14 34.114 2.255 0.946 0.834 0.923 0.846 CB 1.750 17 residues pruned to eliminate duplicates Z: 11 22.965 2.160 0.657 0.909 1.000 1.000 CB 1.440 11 residues pruned to eliminate duplicates Z: 42 46.763 2.348 1.129 0.666 0.878 0.683 CB 1.427 29 residues pruned to eliminate duplicates Z: 19 27.720 2.148 1.063 0.697 0.944 0.444 CB 1.304 19 residues pruned to eliminate duplicates Z: 13 21.794 2.128 0.461 0.890 0.917 0.750 CB 1.588 13 residues pruned to eliminate duplicates Z: 18 51.629 2.469 0.921 0.952 1.000 0.941 CB 1.818 18 residues pruned to eliminate duplicates Z: 27 24.634 2.142 0.578 0.626 0.846 0.577 CB 1.500 26 residues pruned to eliminate duplicates Z: 19 19.633 2.057 0.921 0.416 0.833 0.722 CB 1.534 Z: 18 54.208 2.562 0.966 0.941 1.000 0.941 CB 1.811 18 residues pruned to eliminate duplicates Z: 17 16.930 2.111 0.601 0.441 0.875 0.625 CB 1.520 17 residues pruned to eliminate duplicates Z: 19 46.455 2.439 0.936 0.917 0.944 0.722 CB 1.733 19 residues pruned to eliminate duplicates Z: 20 36.617 2.270 0.802 0.892 0.947 0.789 CB 1.557 20 residues pruned to eliminate duplicates Z: 13 23.073 2.093 0.382 0.886 1.000 0.833 CB 1.662 13 residues pruned to eliminate duplicates Z: 12 21.810 2.223 0.925 0.491 0.909 0.727 CB 1.706 17 residues pruned to eliminate duplicates Z: 17 17.534 2.107 0.632 0.469 0.875 0.688 CB 1.504 17 residues pruned to eliminate duplicates Z: 42 45.247 2.393 0.727 0.648 0.902 0.683 CB 1.651 42 residues pruned to eliminate duplicates Z: 15 28.280 2.084 0.920 0.889 1.000 0.857 CB 1.360 15 residues pruned to eliminate duplicates Z: 10 8.184 1.892 0.488 0.539 0.889 0.778 CB 1.049 10 residues pruned to eliminate duplicates Z: 15 16.260 1.949 0.366 0.878 1.000 0.857 CB 1.185 15 residues pruned to eliminate duplicates Z: 14 40.126 2.310 0.860 0.886 1.000 0.846 CA 1.868 14 residues pruned to eliminate duplicates Z: 74 46.889 2.268 0.770 0.586 0.890 0.603 CB 1.414 61 residues pruned to eliminate duplicates Z: 19 51.839 2.430 0.985 0.938 1.000 0.722 CB 1.762 19 residues pruned to eliminate duplicates Z: 20 34.867 2.318 0.805 0.867 0.895 0.579 CB 1.563 20 residues pruned to eliminate duplicates Z: 11 24.647 2.085 0.779 0.928 1.000 0.800 CB 1.472 11 residues pruned to eliminate duplicates Z: 19 49.139 2.394 1.108 0.879 1.000 0.556 CB 1.664 19 residues pruned to eliminate duplicates Z: 59 56.318 2.369 0.751 0.624 0.948 0.655 CB 1.673 55 residues pruned to eliminate duplicates Z: 61 41.134 2.197 0.799 0.620 0.850 0.583 CB 1.411 61 residues pruned to eliminate duplicates Z: 19 43.263 2.435 0.695 0.903 1.000 0.778 CA 1.761 19 residues pruned to eliminate duplicates Z: 13 32.711 2.356 0.938 0.868 1.000 0.833 CB 1.511 13 residues pruned to eliminate duplicates Z: 12 36.720 2.338 0.987 0.937 0.909 0.909 CB 1.824 12 residues pruned to eliminate duplicates Z: 23 27.462 2.178 0.797 0.610 0.909 0.727 CB 1.482 23 residues pruned to eliminate duplicates Z: 11 17.000 2.121 0.302 0.843 1.000 0.700 CB 1.449 11 residues pruned to eliminate duplicates Z: 45 46.793 2.353 1.173 0.596 0.886 0.591 CB 1.420 45 residues pruned to eliminate duplicates Z: 13 25.657 2.085 0.502 0.927 1.000 0.833 CB 1.657 13 residues pruned to eliminate duplicates Z: 13 20.124 2.170 0.581 0.843 0.917 0.750 CB 1.375 13 residues pruned to eliminate duplicates Z: 15 14.605 1.982 0.170 0.794 1.000 0.929 CB 1.301 15 residues pruned to eliminate duplicates Z: 63 45.251 2.220 0.647 0.613 0.952 0.661 CB 1.485 63 residues pruned to eliminate duplicates Z: 12 33.988 2.345 0.903 0.935 0.909 0.909 CB 1.760 12 residues pruned to eliminate duplicates Z: 18 42.064 2.427 0.819 0.923 0.941 0.882 CB 1.725 18 residues pruned to eliminate duplicates Z: 27 48.011 2.359 0.957 0.625 1.000 0.731 CB 1.813 27 residues pruned to eliminate duplicates Z: 12 40.583 2.431 0.932 0.904 1.000 0.909 CB 1.855 14 residues pruned to eliminate duplicates Z: 19 36.200 2.413 0.497 0.907 1.000 0.889 CB 1.678 19 residues pruned to eliminate duplicates Z: 14 33.033 2.198 1.038 0.856 1.000 0.846 CB 1.508 14 residues pruned to eliminate duplicates Z: 54 39.317 2.182 0.569 0.651 0.906 0.679 CB 1.514 54 residues pruned to eliminate duplicates Z: 42 42.650 2.209 0.861 0.598 0.976 0.756 CB 1.512 42 residues pruned to eliminate duplicates Z: 10 23.315 2.161 0.783 0.684 1.000 0.889 CB 1.704 10 residues pruned to eliminate duplicates Z: 15 16.776 1.982 0.404 0.845 1.000 0.929 CB 1.198 15 residues pruned to eliminate duplicates Z: 21 29.218 2.167 0.880 0.622 0.900 0.800 CB 1.589 21 residues pruned to eliminate duplicates Z: 7 4.016 1.733 1.041 0.401 0.667 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 13 22.944 2.185 0.612 0.906 1.000 0.833 CB 1.337 13 residues pruned to eliminate duplicates Z: 19 39.830 2.407 0.754 0.929 0.944 0.889 CB 1.648 19 residues pruned to eliminate duplicates Z: 19 30.797 2.367 0.270 0.896 1.000 0.944 CB 1.730 19 residues pruned to eliminate duplicates Z: 71 48.914 2.294 0.862 0.575 0.886 0.586 CB 1.437 74 residues pruned to eliminate duplicates Z: 34 22.218 2.157 0.494 0.488 0.848 0.485 CB 1.431 34 residues pruned to eliminate duplicates Z: 17 13.639 2.099 0.469 0.412 0.812 0.625 CB 1.492 17 residues pruned to eliminate duplicates Z: 40 45.592 2.295 1.197 0.580 0.846 0.590 CB 1.585 40 residues pruned to eliminate duplicates Z: 14 35.869 2.274 0.852 0.839 1.000 0.769 CB 1.765 14 residues pruned to eliminate duplicates Z: 8 10.486 2.173 0.368 0.764 0.714 0.571 CB 1.476 8 residues pruned to eliminate duplicates Z: 14 15.113 2.040 0.162 0.883 1.000 0.923 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 35.628 2.197 0.952 0.878 1.000 0.846 CB 1.672 14 residues pruned to eliminate duplicates Z: 7 6.084 2.001 0.712 0.362 0.833 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 10 7.711 2.105 0.314 0.225 0.778 0.556 CB 1.649 10 residues pruned to eliminate duplicates Z: 17 28.267 2.440 0.244 0.930 0.938 0.750 CB 1.736 17 residues pruned to eliminate duplicates Z: 13 24.125 2.091 0.389 0.883 1.000 0.833 CA 1.734 13 residues pruned to eliminate duplicates Z: 12 19.133 1.979 0.436 0.914 1.000 0.818 CB 1.436 12 residues pruned to eliminate duplicates Z: 9 25.771 2.448 0.873 0.508 1.000 0.875 CB 1.971 9 residues pruned to eliminate duplicates Z: 14 34.326 2.176 0.819 0.870 1.000 0.615 CB 1.756 14 residues pruned to eliminate duplicates Z: 19 21.116 2.170 0.598 0.643 0.889 0.722 CB 1.413 19 residues pruned to eliminate duplicates Z: 13 18.373 2.204 0.389 0.858 0.917 0.917 CB 1.391 13 residues pruned to eliminate duplicates Z: 12 17.700 2.015 0.437 0.787 1.000 0.545 CB 1.432 12 residues pruned to eliminate duplicates Z: 14 38.860 2.313 0.898 0.843 1.000 0.846 CB 1.828 14 residues pruned to eliminate duplicates Z: 19 48.012 2.395 1.044 0.908 1.000 0.833 CB 1.642 19 residues pruned to eliminate duplicates Z: 6 2.448 1.504 -0.154 0.663 0.800 0.800 N 0.925 Z: 13 12.749 2.018 0.081 0.886 0.917 0.750 CB 1.328 13 residues pruned to eliminate duplicates Z: 12 15.040 2.031 0.328 0.823 0.909 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 14 26.088 1.997 0.554 0.874 1.000 0.923 C 1.697 14 residues pruned to eliminate duplicates Z: 43 46.744 2.261 0.934 0.595 1.000 0.619 CB 1.506 43 residues pruned to eliminate duplicates Z: 11 14.041 2.039 0.238 0.804 1.000 0.700 CB 1.349 11 residues pruned to eliminate duplicates Z: 35 37.696 2.182 0.854 0.655 0.971 0.794 CB 1.426 35 residues pruned to eliminate duplicates Z: 10 11.068 1.955 0.633 0.258 0.889 0.667 C 1.715 10 residues pruned to eliminate duplicates Z: 15 16.000 1.990 0.278 0.864 1.000 0.929 CB 1.233 15 residues pruned to eliminate duplicates Z: 25 33.916 2.219 0.864 0.555 0.917 0.625 CB 1.732 25 residues pruned to eliminate duplicates Z: 13 29.840 2.136 0.613 0.884 1.000 0.833 CB 1.807 13 residues pruned to eliminate duplicates Z: 6 7.740 1.752 0.360 0.750 1.000 0.600 N 1.163 6 residues pruned to eliminate duplicates Z: 41 53.269 2.354 0.846 0.644 0.975 0.700 CB 1.738 41 residues pruned to eliminate duplicates Z: 57 45.291 2.265 0.684 0.658 0.929 0.714 CB 1.475 57 residues pruned to eliminate duplicates Z: 34 50.177 2.349 1.121 0.721 0.879 0.667 CB 1.633 34 residues pruned to eliminate duplicates Z: 58 45.042 2.266 0.965 0.624 0.877 0.649 CB 1.359 59 residues pruned to eliminate duplicates Z: 31 49.643 2.298 0.933 0.698 1.000 0.733 CB 1.704 31 residues pruned to eliminate duplicates Z: 6 10.110 1.690 0.585 0.847 1.000 1.000 CA 1.253 6 residues pruned to eliminate duplicates Z: 13 15.306 2.080 0.826 0.497 0.833 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 17 55.758 2.571 1.028 0.964 1.000 1.000 CB 1.826 17 residues pruned to eliminate duplicates Z: 13 24.500 2.103 0.652 0.818 0.917 0.667 CB 1.685 13 residues pruned to eliminate duplicates Z: 63 54.256 2.308 0.913 0.610 0.903 0.613 CB 1.556 98 residues pruned to eliminate duplicates Z: 6 15.342 2.435 0.945 0.676 1.000 0.800 CB 1.232 5 residues pruned to eliminate duplicates Z: 13 33.456 2.325 1.005 0.914 1.000 0.917 CB 1.465 Z: 44 46.183 2.356 1.161 0.617 0.884 0.628 CB 1.401 44 residues pruned to eliminate duplicates Z: 19 43.664 2.414 0.839 0.907 0.944 0.500 CB 1.745 19 residues pruned to eliminate duplicates Z: 8 16.210 2.298 0.651 0.622 1.000 0.714 CB 1.439 8 residues pruned to eliminate duplicates Z: 30 37.286 2.230 0.819 0.559 0.931 0.759 CB 1.731 30 residues pruned to eliminate duplicates Z: 18 59.244 2.520 1.172 0.956 1.000 0.941 CB 1.803 18 residues pruned to eliminate duplicates Z: 19 34.479 2.349 0.578 0.879 0.944 0.889 CB 1.683 19 residues pruned to eliminate duplicates Z: 7 6.506 1.584 0.177 0.787 1.000 0.667 N 1.107 7 residues pruned to eliminate duplicates Z: 11 9.258 2.027 -0.133 0.844 0.900 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 18 53.566 2.459 1.069 0.949 0.941 0.824 CB 1.872 18 residues pruned to eliminate duplicates Z: 17 47.343 2.473 0.986 0.944 0.938 0.812 CB 1.781 17 residues pruned to eliminate duplicates Z: 19 43.414 2.328 1.024 0.907 1.000 0.500 CB 1.544 19 residues pruned to eliminate duplicates Z: 42 43.468 2.256 0.849 0.607 0.902 0.659 CB 1.629 42 residues pruned to eliminate duplicates Z: 15 33.381 2.083 0.872 0.869 1.000 0.714 CB 1.672 14 residues pruned to eliminate duplicates Z: 12 33.378 2.336 0.783 0.906 0.909 0.727 CA 1.890 12 residues pruned to eliminate duplicates Z: 6 10.568 1.727 0.498 0.813 1.000 1.000 CA 1.392 6 residues pruned to eliminate duplicates Z: 8 18.060 2.183 0.840 0.685 1.000 0.857 CB 1.434 8 residues pruned to eliminate duplicates Z: 12 21.265 1.995 0.646 0.918 1.000 0.636 CB 1.377 Z: 13 22.323 2.105 0.333 0.887 1.000 0.917 CA 1.655 13 residues pruned to eliminate duplicates Z: 63 46.518 2.238 0.828 0.605 0.871 0.629 CB 1.501 63 residues pruned to eliminate duplicates Z: 14 38.457 2.255 0.885 0.883 1.000 0.846 CA 1.815 14 residues pruned to eliminate duplicates Z: 19 31.362 2.311 0.748 0.661 0.944 0.833 CB 1.668 17 residues pruned to eliminate duplicates Z: 14 13.487 1.785 0.483 0.807 1.000 0.692 CB 1.080 14 residues pruned to eliminate duplicates Z: 65 48.033 2.230 0.836 0.631 0.906 0.547 CB 1.430 65 residues pruned to eliminate duplicates Z: 11 17.766 2.082 0.450 0.854 1.000 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 6 6.620 1.744 0.632 0.803 1.000 0.600 CB 0.799 6 residues pruned to eliminate duplicates Z: 6 9.315 1.800 0.578 0.829 0.800 0.600 CB 1.380 6 residues pruned to eliminate duplicates Z: 26 18.022 2.037 0.442 0.506 0.880 0.480 CB 1.387 26 residues pruned to eliminate duplicates Z: 14 22.753 2.158 0.864 0.777 0.923 0.692 CB 1.331 14 residues pruned to eliminate duplicates Z: 26 33.552 2.227 0.783 0.622 0.960 0.720 CB 1.569 26 residues pruned to eliminate duplicates Z: 13 15.274 2.034 0.456 0.751 0.833 0.583 CB 1.428 13 residues pruned to eliminate duplicates Z: 23 26.980 2.066 0.831 0.602 0.955 0.864 CB 1.445 12 residues pruned to eliminate duplicates Z: 18 49.259 2.416 0.993 0.942 1.000 0.647 CB 1.721 18 residues pruned to eliminate duplicates Z: 12 23.580 2.043 0.826 0.935 0.909 0.727 CB 1.460 12 residues pruned to eliminate duplicates Z: 14 23.337 1.987 0.435 0.870 1.000 0.846 C 1.657 14 residues pruned to eliminate duplicates Z: 12 27.386 2.298 0.527 0.893 1.000 0.727 CB 1.690 12 residues pruned to eliminate duplicates Z: 13 17.697 2.075 0.605 0.808 0.833 0.750 CB 1.408 13 residues pruned to eliminate duplicates Z: 12 15.235 2.016 0.221 0.838 1.000 0.818 CB 1.394 12 residues pruned to eliminate duplicates Z: 11 21.359 2.230 0.230 0.925 1.000 0.900 CB 1.729 11 residues pruned to eliminate duplicates Z: 14 31.042 2.171 1.109 0.898 1.000 0.923 CB 1.345 13 residues pruned to eliminate duplicates Z: 57 42.194 2.235 0.918 0.577 0.893 0.500 CB 1.368 57 residues pruned to eliminate duplicates Z: 19 42.156 2.340 0.868 0.886 1.000 0.667 CB 1.640 19 residues pruned to eliminate duplicates Z: 6 4.787 1.888 -0.133 0.626 1.000 0.800 CB 1.162 Z: 12 19.572 1.981 0.483 0.886 1.000 0.909 CB 1.450 12 residues pruned to eliminate duplicates Z: 10 13.032 1.853 1.044 0.426 0.889 0.667 CA 1.393 10 residues pruned to eliminate duplicates Z: 17 27.964 2.377 0.897 0.634 0.812 0.625 CB 1.682 17 residues pruned to eliminate duplicates Z: 12 19.946 2.156 0.446 0.801 0.909 0.545 CB 1.631 12 residues pruned to eliminate duplicates Z: 17 14.248 2.135 0.343 0.487 0.938 0.625 CB 1.343 17 residues pruned to eliminate duplicates Z: 14 13.890 2.030 0.128 0.813 1.000 0.769 CB 1.281 14 residues pruned to eliminate duplicates Z: 14 15.925 2.093 0.281 0.830 0.923 0.846 CB 1.341 14 residues pruned to eliminate duplicates Z: 61 61.876 2.347 0.936 0.634 0.917 0.733 CB 1.691 61 residues pruned to eliminate duplicates Z: 39 38.478 2.359 0.628 0.612 0.895 0.737 CB 1.634 39 residues pruned to eliminate duplicates Z: 26 19.277 2.012 0.515 0.474 0.880 0.560 CB 1.475 26 residues pruned to eliminate duplicates Z: 76 41.930 2.223 0.778 0.564 0.840 0.627 CB 1.370 76 residues pruned to eliminate duplicates Z: 17 32.751 2.343 0.676 0.881 1.000 0.938 CB 1.510 17 residues pruned to eliminate duplicates Z: 12 26.593 2.032 0.960 0.919 1.000 0.818 CB 1.419 13 residues pruned to eliminate duplicates Z: 12 23.739 2.058 0.802 0.920 0.909 0.909 CA 1.495 12 residues pruned to eliminate duplicates Z: 6 5.612 1.672 0.556 0.466 0.800 0.600 N 1.248 6 residues pruned to eliminate duplicates Z: 38 29.632 2.115 0.800 0.510 0.865 0.514 CB 1.464 38 residues pruned to eliminate duplicates Z: 18 42.472 2.457 0.719 0.910 0.941 0.765 CA 1.838 18 residues pruned to eliminate duplicates Z: 42 47.130 2.358 0.934 0.609 0.878 0.707 CB 1.658 42 residues pruned to eliminate duplicates Z: 8 12.645 2.165 1.341 0.513 0.857 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 26 29.849 2.107 0.843 0.640 0.920 0.760 CB 1.467 26 residues pruned to eliminate duplicates Z: 25 32.607 2.366 0.849 0.530 0.917 0.625 CB 1.612 25 residues pruned to eliminate duplicates Z: 7 9.631 1.717 0.841 0.670 1.000 0.667 C 1.063 7 residues pruned to eliminate duplicates Z: 12 17.364 2.116 0.296 0.850 1.000 0.636 CB 1.414 12 residues pruned to eliminate duplicates Z: 8 5.665 1.428 0.209 0.808 1.000 0.857 CB 0.948 8 residues pruned to eliminate duplicates Z: 26 28.414 2.120 0.830 0.619 0.880 0.720 CB 1.487 26 residues pruned to eliminate duplicates Z: 18 13.450 2.029 0.458 0.505 0.824 0.647 CB 1.333 16 residues pruned to eliminate duplicates Z: 17 17.902 2.026 0.734 0.449 0.938 0.625 CB 1.432 17 residues pruned to eliminate duplicates Z: 37 37.825 2.218 0.778 0.668 0.944 0.639 CB 1.448 37 residues pruned to eliminate duplicates Z: 31 53.917 2.419 1.249 0.756 0.867 0.767 CB 1.663 31 residues pruned to eliminate duplicates Z: 29 34.773 2.280 0.748 0.567 0.964 0.714 CB 1.603 29 residues pruned to eliminate duplicates Z: 15 14.538 1.836 0.496 0.779 0.857 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 16.927 2.061 0.424 0.767 0.917 0.417 CB 1.433 13 residues pruned to eliminate duplicates Z: 71 46.599 2.242 0.839 0.551 0.871 0.614 CB 1.475 71 residues pruned to eliminate duplicates Z: 18 19.107 2.097 0.623 0.637 0.941 0.706 CB 1.273 18 residues pruned to eliminate duplicates Z: 42 54.604 2.329 1.132 0.655 0.878 0.537 CB 1.693 42 residues pruned to eliminate duplicates Z: 16 12.021 1.877 0.494 0.502 0.867 0.600 CB 1.274 16 residues pruned to eliminate duplicates Z: 15 24.673 2.014 1.071 0.905 1.000 0.643 CB 1.125 15 residues pruned to eliminate duplicates Z: 14 30.229 2.168 1.089 0.921 0.923 0.923 CB 1.411 14 residues pruned to eliminate duplicates Z: 22 16.153 2.205 0.643 0.400 0.810 0.429 CB 1.335 22 residues pruned to eliminate duplicates Z: 13 11.611 2.097 0.005 0.833 0.917 0.750 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 14.018 1.891 0.362 0.821 0.917 0.500 CB 1.298 13 residues pruned to eliminate duplicates Z: 14 29.425 2.123 0.980 0.929 1.000 0.692 CB 1.358 14 residues pruned to eliminate duplicates Z: 31 47.743 2.341 0.846 0.611 1.000 0.800 CB 1.815 31 residues pruned to eliminate duplicates Z: 9 13.245 2.061 0.423 0.809 1.000 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 16 20.426 2.160 0.780 0.499 0.933 0.667 CB 1.472 11 residues pruned to eliminate duplicates Z: 10 14.251 1.932 0.363 0.821 1.000 0.889 CB 1.366 10 residues pruned to eliminate duplicates Z: 19 14.994 2.034 0.568 0.408 0.833 0.667 CB 1.465 19 residues pruned to eliminate duplicates Z: 18 40.239 2.531 0.565 0.932 0.941 0.941 CB 1.829 18 residues pruned to eliminate duplicates Z: 12 29.570 2.067 0.792 0.891 1.000 0.636 CA 1.731 12 residues pruned to eliminate duplicates Z: 22 38.663 2.427 0.859 0.664 0.952 0.857 CB 1.687 22 residues pruned to eliminate duplicates Z: 37 37.841 2.189 0.817 0.480 0.944 0.778 CB 1.713 37 residues pruned to eliminate duplicates Z: 19 14.677 1.917 0.609 0.396 0.889 0.667 CB 1.408 19 residues pruned to eliminate duplicates Z: 13 16.747 2.043 0.329 0.830 1.000 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 43 42.090 2.309 1.044 0.639 0.881 0.548 CB 1.371 43 residues pruned to eliminate duplicates Z: 14 14.591 2.046 0.067 0.899 1.000 1.000 CB 1.325 14 residues pruned to eliminate duplicates Z: 43 35.955 2.165 0.728 0.551 0.929 0.667 CB 1.520 46 residues pruned to eliminate duplicates Z: 25 32.667 2.182 0.809 0.653 0.958 0.833 CB 1.528 25 residues pruned to eliminate duplicates Z: 7 5.192 1.706 0.657 0.517 1.000 0.833 CB 0.737 6 residues pruned to eliminate duplicates Z: 13 35.080 2.107 1.010 0.895 1.000 0.750 CB 1.713 15 residues pruned to eliminate duplicates Z: 9 21.225 2.459 0.950 0.468 0.875 0.625 CB 1.847 9 residues pruned to eliminate duplicates Z: 15 26.303 2.056 0.978 0.864 1.000 0.714 CB 1.267 14 residues pruned to eliminate duplicates Z: 12 27.207 2.074 0.743 0.875 1.000 0.818 C 1.651 12 residues pruned to eliminate duplicates Z: 12 22.358 2.267 0.717 0.610 1.000 0.636 CB 1.560 12 residues pruned to eliminate duplicates Z: 43 34.765 2.224 0.671 0.636 0.929 0.667 CB 1.368 43 residues pruned to eliminate duplicates Z: 41 36.047 2.145 0.845 0.679 0.925 0.800 CB 1.320 37 residues pruned to eliminate duplicates Z: 43 37.004 2.254 0.711 0.587 0.905 0.595 CB 1.506 43 residues pruned to eliminate duplicates Z: 9 12.356 1.961 0.258 0.905 1.000 0.875 CB 1.261 9 residues pruned to eliminate duplicates Z: 43 43.450 2.199 0.846 0.601 0.976 0.548 CB 1.537 43 residues pruned to eliminate duplicates Z: 10 12.006 1.788 0.294 0.903 1.000 1.000 CB 1.232 10 residues pruned to eliminate duplicates Z: 31 24.270 1.977 0.660 0.590 0.900 0.667 CB 1.375 31 residues pruned to eliminate duplicates Z: 25 42.237 2.410 0.933 0.667 0.958 0.708 CB 1.656 29 residues pruned to eliminate duplicates Z: 20 19.841 1.976 0.830 0.593 0.895 0.474 CB 1.287 20 residues pruned to eliminate duplicates Z: 39 43.057 2.334 0.701 0.705 0.895 0.763 CB 1.632 39 residues pruned to eliminate duplicates Z: 29 39.391 2.375 0.874 0.551 0.929 0.571 CB 1.713 29 residues pruned to eliminate duplicates Z: 17 16.564 2.117 0.457 0.449 0.938 0.625 CB 1.509 17 residues pruned to eliminate duplicates Z: 13 21.918 2.163 0.578 0.876 1.000 0.833 CB 1.348 13 residues pruned to eliminate duplicates Z: 19 23.575 2.217 0.502 0.562 1.000 0.778 CB 1.572 19 residues pruned to eliminate duplicates Z: 9 12.846 1.858 0.534 0.898 1.000 1.000 CB 1.140 9 residues pruned to eliminate duplicates Z: 54 62.719 2.340 0.965 0.629 0.981 0.774 CB 1.691 54 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.686 1.754 0.730 0.413 0.600 0.400 C 1.530 6 residues pruned to eliminate duplicates Z: 20 36.601 2.390 0.619 0.864 0.947 0.895 CB 1.679 20 residues pruned to eliminate duplicates Z: 35 34.784 2.396 0.633 0.650 0.853 0.706 CB 1.555 35 residues pruned to eliminate duplicates Z: 36 38.107 2.380 0.686 0.673 0.886 0.743 CB 1.545 36 residues pruned to eliminate duplicates Z: 50 43.088 2.292 0.760 0.685 0.918 0.592 CB 1.402 50 residues pruned to eliminate duplicates Z: 36 41.388 2.346 0.773 0.660 0.971 0.714 CB 1.493 36 residues pruned to eliminate duplicates Z: 35 48.344 2.392 0.884 0.674 0.941 0.647 CB 1.665 35 residues pruned to eliminate duplicates Z: 70 44.747 2.269 0.732 0.584 0.899 0.623 CB 1.407 70 residues pruned to eliminate duplicates Z: 60 39.128 2.282 0.683 0.590 0.847 0.593 CB 1.436 60 residues pruned to eliminate duplicates Z: 45 41.216 2.327 0.887 0.572 0.932 0.636 CB 1.418 45 residues pruned to eliminate duplicates Z: 50 46.178 2.294 0.938 0.699 0.878 0.673 CB 1.410 50 residues pruned to eliminate duplicates Z: 67 45.526 2.165 0.914 0.615 0.879 0.621 CB 1.380 67 residues pruned to eliminate duplicates Z: 56 38.231 2.210 0.792 0.564 0.836 0.618 CB 1.462 56 residues pruned to eliminate duplicates Z: 53 46.006 2.258 0.940 0.634 0.923 0.577 CB 1.391 53 residues pruned to eliminate duplicates Z: 45 52.127 2.360 0.957 0.747 0.909 0.773 CB 1.501 45 residues pruned to eliminate duplicates Z: 45 46.235 2.317 1.095 0.602 0.909 0.636 CB 1.433 45 residues pruned to eliminate duplicates Z: 49 43.291 2.230 0.863 0.645 0.896 0.750 CB 1.467 49 residues pruned to eliminate duplicates Z: 49 43.663 2.305 0.811 0.705 0.875 0.646 CB 1.432 49 residues pruned to eliminate duplicates Z: 41 46.930 2.368 1.134 0.655 0.900 0.675 CB 1.413 41 residues pruned to eliminate duplicates Z: 75 41.816 2.207 0.802 0.557 0.824 0.703 CB 1.404 75 residues pruned to eliminate duplicates Z: 58 49.481 2.300 0.990 0.634 0.912 0.632 CB 1.384 58 residues pruned to eliminate duplicates Z: 59 48.632 2.280 1.005 0.624 0.879 0.552 CB 1.413 59 residues pruned to eliminate duplicates Z: 60 46.339 2.261 0.916 0.621 0.881 0.542 CB 1.410 60 residues pruned to eliminate duplicates Z: 49 49.636 2.305 0.894 0.709 0.938 0.583 CB 1.447 49 residues pruned to eliminate duplicates Z: 35 46.676 2.406 1.092 0.672 0.882 0.735 CB 1.538 35 residues pruned to eliminate duplicates Z: 47 43.890 2.287 1.055 0.578 0.891 0.565 CB 1.434 47 residues pruned to eliminate duplicates Z: 27 17.031 2.063 0.560 0.460 0.808 0.385 CB 1.340 27 residues pruned to eliminate duplicates Z: 26 15.235 2.011 0.521 0.452 0.760 0.440 CB 1.377 26 residues pruned to eliminate duplicates Z: 91 64.839 2.299 0.988 0.550 0.922 0.633 CB 1.545 43 residues pruned to eliminate duplicates Z: 14 16.457 2.048 0.533 0.735 0.923 0.538 CB 1.276 14 residues pruned to eliminate duplicates Z: 14 15.610 2.041 0.423 0.754 0.923 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 23 14.409 1.987 0.534 0.530 0.818 0.636 CB 1.196 23 residues pruned to eliminate duplicates Z: 22 17.819 2.092 0.390 0.620 0.905 0.476 CB 1.321 22 residues pruned to eliminate duplicates Z: 41 49.296 2.382 0.925 0.713 0.925 0.750 CB 1.515 41 residues pruned to eliminate duplicates Z: 21 14.404 2.094 0.487 0.592 0.800 0.500 CB 1.184 21 residues pruned to eliminate duplicates Z: 21 19.050 2.140 0.510 0.654 0.850 0.550 CB 1.345 21 residues pruned to eliminate duplicates Z: 85 49.379 2.233 0.868 0.565 0.869 0.595 CB 1.395 85 residues pruned to eliminate duplicates Z: 78 43.812 2.177 0.816 0.498 0.870 0.532 CB 1.454 78 residues pruned to eliminate duplicates Z: 19 15.063 2.256 0.469 0.591 0.778 0.500 CB 1.263 19 residues pruned to eliminate duplicates Z: 42 23.308 2.100 0.517 0.448 0.829 0.463 CB 1.453 42 residues pruned to eliminate duplicates Z: 17 16.807 2.132 0.475 0.391 0.938 0.562 CB 1.600 17 residues pruned to eliminate duplicates Z: 34 21.764 2.146 0.498 0.494 0.818 0.485 CB 1.448 34 residues pruned to eliminate duplicates Z: 19 14.055 2.009 0.600 0.351 0.833 0.667 CB 1.453 19 residues pruned to eliminate duplicates Z: 17 18.091 2.134 0.627 0.434 0.875 0.688 CB 1.594 17 residues pruned to eliminate duplicates Z: 18 19.026 2.105 0.627 0.463 0.882 0.647 CB 1.585 18 residues pruned to eliminate duplicates Z: 13 19.636 2.270 0.846 0.448 0.917 0.500 CB 1.557 13 residues pruned to eliminate duplicates Z: 29 21.475 2.096 0.636 0.514 0.821 0.571 CB 1.421 29 residues pruned to eliminate duplicates Z: 41 26.332 2.220 0.647 0.527 0.850 0.575 CB 1.304 41 residues pruned to eliminate duplicates Z: 16 17.594 2.184 0.693 0.388 0.933 0.733 CB 1.482 16 residues pruned to eliminate duplicates Z: 18 15.717 2.078 0.505 0.377 0.882 0.471 CB 1.575 18 residues pruned to eliminate duplicates Z: 63 38.287 2.187 0.857 0.556 0.823 0.629 CB 1.379 63 residues pruned to eliminate duplicates Z: 16 11.752 2.008 0.488 0.435 0.800 0.533 CB 1.357 16 residues pruned to eliminate duplicates Z: 17 14.185 2.149 0.510 0.407 0.938 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 24 13.438 2.057 0.720 0.422 0.826 0.652 CB 1.040 24 residues pruned to eliminate duplicates Z: 18 10.674 1.926 0.589 0.344 0.824 0.647 CB 1.218 18 residues pruned to eliminate duplicates Z: 58 39.746 2.251 0.508 0.559 0.912 0.649 CB 1.605 58 residues pruned to eliminate duplicates Z: 125 66.828 2.263 0.816 0.589 0.871 0.589 CB 1.539 125 residues pruned to eliminate duplicates Z: 74 54.867 2.302 0.727 0.596 0.904 0.616 CB 1.630 74 residues pruned to eliminate duplicates Z: 39 47.287 2.367 0.723 0.624 0.921 0.711 CB 1.818 39 residues pruned to eliminate duplicates Z: 59 56.138 2.354 0.724 0.612 0.931 0.655 CB 1.753 59 residues pruned to eliminate duplicates Z: 54 41.812 2.248 0.617 0.530 0.906 0.679 CB 1.694 54 residues pruned to eliminate duplicates Z: 42 50.804 2.346 0.825 0.610 0.976 0.732 CB 1.712 42 residues pruned to eliminate duplicates Z: 63 57.770 2.346 0.857 0.610 0.903 0.645 CB 1.680 51 residues pruned to eliminate duplicates Z: 13 29.352 2.150 0.587 0.859 1.000 0.750 C 1.827 13 residues pruned to eliminate duplicates Z: 58 41.885 2.274 0.625 0.545 0.912 0.632 CB 1.575 41 residues pruned to eliminate duplicates Z: 13 28.864 2.124 0.875 0.844 0.917 0.500 CB 1.699 13 residues pruned to eliminate duplicates Z: 40 46.878 2.387 0.729 0.627 0.923 0.692 CB 1.747 40 residues pruned to eliminate duplicates Z: 39 44.214 2.354 0.710 0.605 0.921 0.658 CB 1.752 39 residues pruned to eliminate duplicates Z: 73 52.194 2.272 0.802 0.567 0.875 0.569 CB 1.609 73 residues pruned to eliminate duplicates Z: 41 49.447 2.347 0.718 0.640 0.975 0.750 CB 1.745 41 residues pruned to eliminate duplicates Z: 60 64.044 2.369 0.926 0.635 0.932 0.661 CB 1.728 60 residues pruned to eliminate duplicates Z: 116 59.428 2.236 0.677 0.588 0.904 0.643 CB 1.502 57 residues pruned to eliminate duplicates Z: 7 10.925 1.954 0.534 0.532 1.000 0.500 CA 1.442 7 residues pruned to eliminate duplicates Z: 60 63.376 2.355 0.877 0.637 0.949 0.695 CB 1.729 60 residues pruned to eliminate duplicates Z: 36 55.405 2.394 0.791 0.665 1.000 0.771 CB 1.875 36 residues pruned to eliminate duplicates Z: 59 61.822 2.366 0.880 0.640 0.948 0.690 CB 1.687 59 residues pruned to eliminate duplicates Z: 77 54.746 2.302 0.749 0.573 0.895 0.632 CB 1.624 77 residues pruned to eliminate duplicates Z: 66 54.725 2.290 0.803 0.589 0.923 0.646 CB 1.636 66 residues pruned to eliminate duplicates Z: 115 64.537 2.261 0.851 0.573 0.895 0.596 CB 1.505 61 residues pruned to eliminate duplicates Z: 7 8.272 1.915 0.590 0.333 1.000 0.667 CA 1.332 7 residues pruned to eliminate duplicates Z: 41 49.323 2.339 0.757 0.630 0.975 0.675 CB 1.722 41 residues pruned to eliminate duplicates Z: 62 46.983 2.278 0.739 0.533 0.918 0.656 CB 1.601 62 residues pruned to eliminate duplicates Z: 48 52.296 2.361 0.911 0.596 0.936 0.660 CB 1.648 48 residues pruned to eliminate duplicates Z: 40 39.881 2.231 0.693 0.561 0.897 0.744 CB 1.775 40 residues pruned to eliminate duplicates Z: 59 61.420 2.372 0.928 0.637 0.931 0.655 CB 1.667 59 residues pruned to eliminate duplicates Z: 40 52.995 2.383 0.843 0.638 0.974 0.769 CB 1.743 40 residues pruned to eliminate duplicates Z: 41 52.882 2.344 0.833 0.647 0.975 0.850 CB 1.741 41 residues pruned to eliminate duplicates Z: 40 43.802 2.327 0.631 0.589 0.949 0.667 CB 1.790 40 residues pruned to eliminate duplicates Z: 36 56.638 2.391 0.840 0.673 1.000 0.714 CB 1.855 36 residues pruned to eliminate duplicates Z: 41 53.454 2.347 0.878 0.643 0.975 0.725 CB 1.720 41 residues pruned to eliminate duplicates Z: 48 50.895 2.342 0.885 0.600 0.936 0.766 CB 1.633 48 residues pruned to eliminate duplicates Z: 59 58.468 2.285 0.925 0.611 0.948 0.621 CB 1.657 59 residues pruned to eliminate duplicates Z: 74 56.944 2.304 0.820 0.595 0.918 0.644 CB 1.582 74 residues pruned to eliminate duplicates Z: 62 60.893 2.326 0.940 0.620 0.934 0.623 CB 1.651 62 residues pruned to eliminate duplicates Z: 63 61.975 2.298 1.020 0.617 0.903 0.694 CB 1.680 63 residues pruned to eliminate duplicates Z: 110 59.809 2.223 0.800 0.583 0.890 0.596 CB 1.486 110 residues pruned to eliminate duplicates Z: 56 58.300 2.344 0.902 0.622 0.927 0.727 CB 1.695 56 residues pruned to eliminate duplicates Z: 63 51.543 2.244 0.763 0.577 0.919 0.661 CB 1.671 63 residues pruned to eliminate duplicates Z: 9 13.986 2.230 0.583 0.476 1.000 0.750 CB 1.436 9 residues pruned to eliminate duplicates Z: 23 30.192 2.295 0.863 0.632 0.864 0.591 CB 1.540 23 residues pruned to eliminate duplicates Z: 59 63.245 2.369 0.958 0.656 0.914 0.638 CB 1.695 59 residues pruned to eliminate duplicates Z: 61 63.475 2.357 0.951 0.637 0.950 0.617 CB 1.650 61 residues pruned to eliminate duplicates Z: 60 61.731 2.352 0.939 0.631 0.932 0.627 CB 1.672 60 residues pruned to eliminate duplicates Z: 21 26.078 2.054 0.842 0.633 0.900 0.650 CB 1.511 21 residues pruned to eliminate duplicates Z: 60 64.496 2.367 0.916 0.653 0.949 0.695 CB 1.692 60 residues pruned to eliminate duplicates Z: 74 52.910 2.293 0.806 0.582 0.904 0.658 CB 1.529 74 residues pruned to eliminate duplicates Z: 25 31.487 2.280 0.800 0.587 0.958 0.667 CB 1.503 25 residues pruned to eliminate duplicates Z: 64 60.585 2.313 0.908 0.630 0.937 0.714 CB 1.634 64 residues pruned to eliminate duplicates Z: 61 63.042 2.347 0.925 0.633 0.950 0.683 CB 1.674 61 residues pruned to eliminate duplicates Z: 29 21.671 2.091 0.766 0.534 0.821 0.643 CB 1.305 29 residues pruned to eliminate duplicates Z: 44 44.378 2.316 0.816 0.561 0.953 0.744 CB 1.591 44 residues pruned to eliminate duplicates Z: 19 30.437 2.292 0.821 0.655 0.944 0.833 CB 1.576 19 residues pruned to eliminate duplicates Z: 47 58.990 2.373 1.091 0.609 0.957 0.761 CB 1.653 47 residues pruned to eliminate duplicates Z: 45 33.109 2.208 0.616 0.557 0.886 0.773 CB 1.494 45 residues pruned to eliminate duplicates Z: 78 43.202 2.145 0.734 0.550 0.870 0.688 CB 1.448 59 residues pruned to eliminate duplicates Z: 13 18.786 2.185 0.502 0.884 0.917 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 40 32.079 2.165 0.550 0.581 0.949 0.769 CB 1.493 81 residues pruned to eliminate duplicates Z: 42 37.637 2.233 0.633 0.609 0.951 0.683 CB 1.528 42 residues pruned to eliminate duplicates Z: 59 45.370 2.207 0.733 0.647 0.948 0.759 CB 1.431 59 residues pruned to eliminate duplicates Z: 42 42.764 2.279 0.753 0.631 0.951 0.707 CB 1.554 42 residues pruned to eliminate duplicates Z: 41 42.935 2.232 0.919 0.643 0.925 0.675 CB 1.499 41 residues pruned to eliminate duplicates Z: 41 38.109 2.210 0.733 0.618 0.950 0.750 CB 1.480 41 residues pruned to eliminate duplicates Z: 42 39.348 2.223 0.704 0.619 0.951 0.707 CB 1.524 42 residues pruned to eliminate duplicates Z: 58 51.613 2.269 0.820 0.653 0.965 0.649 CB 1.488 58 residues pruned to eliminate duplicates Z: 61 49.172 2.218 0.884 0.610 0.933 0.750 CB 1.466 61 residues pruned to eliminate duplicates Z: 60 50.302 2.251 0.855 0.616 0.949 0.644 CB 1.481 60 residues pruned to eliminate duplicates Z: 60 52.981 2.251 0.944 0.625 0.966 0.712 CB 1.449 60 residues pruned to eliminate duplicates Z: 40 43.204 2.248 0.955 0.622 0.949 0.769 CB 1.478 40 residues pruned to eliminate duplicates Z: 40 43.398 2.277 0.774 0.649 0.974 0.795 CB 1.537 40 residues pruned to eliminate duplicates Z: 38 43.674 2.244 0.907 0.638 0.946 0.757 CB 1.559 38 residues pruned to eliminate duplicates Z: 58 55.739 2.291 0.912 0.659 0.965 0.719 CB 1.507 58 residues pruned to eliminate duplicates Z: 41 41.983 2.237 0.805 0.629 0.975 0.725 CB 1.493 41 residues pruned to eliminate duplicates Z: 75 46.546 2.188 0.796 0.570 0.892 0.703 CB 1.442 78 residues pruned to eliminate duplicates Z: 6 11.470 2.176 0.527 0.391 1.000 1.000 N 1.732 Z: 14 21.738 2.092 0.499 0.766 1.000 1.000 CA 1.519 4 residues pruned to eliminate duplicates Z: 15 21.795 2.045 0.618 0.767 1.000 0.857 CB 1.390 15 residues pruned to eliminate duplicates Z: 12 23.436 2.019 0.893 0.915 0.909 0.727 CB 1.438 12 residues pruned to eliminate duplicates Z: 12 23.051 2.019 0.762 0.898 1.000 0.727 CB 1.397 12 residues pruned to eliminate duplicates Z: 59 48.962 2.230 0.827 0.605 0.966 0.690 CB 1.479 75 residues pruned to eliminate duplicates Z: 41 40.159 2.203 0.892 0.624 0.925 0.725 CB 1.466 41 residues pruned to eliminate duplicates Z: 59 51.457 2.253 0.907 0.626 0.948 0.621 CB 1.473 59 residues pruned to eliminate duplicates Z: 54 44.358 2.234 0.814 0.604 0.906 0.679 CB 1.503 54 residues pruned to eliminate duplicates Z: 44 47.792 2.247 0.966 0.593 0.977 0.628 CB 1.545 44 residues pruned to eliminate duplicates Z: 26 25.889 2.180 0.826 0.542 0.960 0.600 CB 1.301 Z: 6 2.045 1.516 0.172 0.256 0.800 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 55 44.595 2.203 0.859 0.581 0.870 0.648 CB 1.575 81 residues pruned to eliminate duplicates Z: 57 51.564 2.247 0.884 0.609 0.964 0.661 CB 1.521 57 residues pruned to eliminate duplicates Z: 9 10.987 1.961 0.822 0.381 1.000 0.375 CB 1.234 Z: 6 2.972 1.511 -0.026 0.375 0.800 0.000 O 1.291 6 residues pruned to eliminate duplicates Z: 80 48.261 2.193 0.873 0.532 0.899 0.684 CB 1.426 80 residues pruned to eliminate duplicates Z: 25 32.330 2.195 0.916 0.600 0.958 0.542 CB 1.489 9 residues pruned to eliminate duplicates Z: 14 27.570 2.191 0.956 0.872 0.923 0.692 CB 1.408 14 residues pruned to eliminate duplicates Z: 57 46.365 2.237 0.831 0.598 0.929 0.643 CB 1.484 82 residues pruned to eliminate duplicates Z: 17 27.764 2.208 1.051 0.682 0.938 0.688 CB 1.383 Z: 13 31.498 2.345 0.968 0.876 1.000 0.917 CB 1.432 15 residues pruned to eliminate duplicates Z: 14 28.625 2.187 0.927 0.904 1.000 0.923 CB 1.343 14 residues pruned to eliminate duplicates Z: 24 29.538 2.180 0.902 0.594 1.000 0.696 CB 1.359 17 residues pruned to eliminate duplicates Z: 14 30.217 2.260 1.161 0.827 0.923 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 58 50.567 2.243 0.877 0.593 0.965 0.632 CB 1.510 80 residues pruned to eliminate duplicates Z: 17 25.748 2.195 0.851 0.734 0.938 0.688 CB 1.369 Z: 14 30.732 2.216 1.027 0.911 1.000 0.846 CB 1.345 17 residues pruned to eliminate duplicates Z: 14 25.702 2.259 0.991 0.826 0.923 0.769 CB 1.295 14 residues pruned to eliminate duplicates Z: 10 13.939 2.419 0.779 0.419 0.778 0.667 CB 1.511 10 residues pruned to eliminate duplicates Z: 8 24.924 2.387 1.035 0.559 1.000 0.429 CA 1.832 8 residues pruned to eliminate duplicates Z: 10 19.257 2.446 0.809 0.414 1.000 0.778 CB 1.587 10 residues pruned to eliminate duplicates Z: 43 44.183 2.435 0.701 0.601 0.881 0.714 CB 1.698 43 residues pruned to eliminate duplicates Z: 42 39.068 2.390 0.613 0.565 0.902 0.659 CB 1.646 42 residues pruned to eliminate duplicates Z: 45 44.967 2.357 0.759 0.594 0.886 0.682 CB 1.687 45 residues pruned to eliminate duplicates Z: 54 44.446 2.284 0.632 0.661 0.906 0.679 CB 1.557 54 residues pruned to eliminate duplicates Z: 65 43.226 2.284 0.638 0.544 0.906 0.625 CB 1.526 65 residues pruned to eliminate duplicates Z: 44 44.026 2.416 0.711 0.573 0.884 0.744 CB 1.714 44 residues pruned to eliminate duplicates Z: 45 39.182 2.365 0.724 0.581 0.818 0.659 CB 1.638 45 residues pruned to eliminate duplicates Z: 77 51.944 2.272 0.717 0.637 0.895 0.618 CB 1.501 77 residues pruned to eliminate duplicates Z: 45 38.228 2.235 0.530 0.666 0.909 0.773 CB 1.591 45 residues pruned to eliminate duplicates Z: 77 49.760 2.227 0.709 0.636 0.895 0.632 CB 1.475 77 residues pruned to eliminate duplicates Z: 36 37.751 2.392 0.612 0.662 0.829 0.743 CB 1.719 36 residues pruned to eliminate duplicates Z: 58 42.749 2.311 0.645 0.633 0.860 0.596 CB 1.530 58 residues pruned to eliminate duplicates Z: 34 49.404 2.403 0.712 0.731 0.939 0.697 CB 1.807 34 residues pruned to eliminate duplicates Z: 39 43.148 2.363 0.874 0.613 0.868 0.684 CB 1.636 39 residues pruned to eliminate duplicates Z: 67 40.546 2.281 0.577 0.568 0.864 0.606 CB 1.503 67 residues pruned to eliminate duplicates Z: 48 45.825 2.269 0.818 0.647 0.894 0.681 CB 1.582 48 residues pruned to eliminate duplicates Z: 43 50.084 2.359 0.941 0.624 0.952 0.690 CB 1.576 43 residues pruned to eliminate duplicates Z: 52 40.496 2.246 0.777 0.659 0.843 0.569 CB 1.454 52 residues pruned to eliminate duplicates Z: 38 45.404 2.326 0.947 0.648 0.892 0.784 CB 1.610 38 residues pruned to eliminate duplicates Z: 45 48.636 2.338 0.992 0.611 0.864 0.545 CB 1.640 45 residues pruned to eliminate duplicates Z: 45 47.004 2.339 1.024 0.569 0.886 0.659 CB 1.579 45 residues pruned to eliminate duplicates Z: 72 47.656 2.234 0.929 0.581 0.873 0.577 CB 1.391 72 residues pruned to eliminate duplicates Z: 58 39.314 2.179 0.812 0.585 0.842 0.561 CB 1.443 58 residues pruned to eliminate duplicates Z: 32 53.854 2.414 1.145 0.712 0.935 0.677 CB 1.648 32 residues pruned to eliminate duplicates Z: 65 47.128 2.228 0.864 0.640 0.859 0.609 CB 1.447 65 residues pruned to eliminate duplicates Z: 41 48.278 2.364 1.049 0.589 0.900 0.625 CB 1.608 41 residues pruned to eliminate duplicates Z: 40 45.103 2.330 0.949 0.660 0.846 0.641 CB 1.621 40 residues pruned to eliminate duplicates Z: 62 47.310 2.241 0.821 0.624 0.869 0.541 CB 1.520 62 residues pruned to eliminate duplicates Z: 67 46.393 2.217 0.786 0.614 0.894 0.606 CB 1.449 62 residues pruned to eliminate duplicates Z: 6 5.000 1.580 0.775 0.399 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 34 48.353 2.383 1.015 0.721 0.879 0.758 CB 1.634 34 residues pruned to eliminate duplicates Z: 43 22.868 2.061 0.602 0.520 0.881 0.595 CB 1.190 43 residues pruned to eliminate duplicates Z: 56 41.528 2.227 0.889 0.552 0.818 0.636 CB 1.546 56 residues pruned to eliminate duplicates Z: 63 43.274 2.243 0.908 0.544 0.823 0.565 CB 1.495 63 residues pruned to eliminate duplicates Z: 58 44.886 2.315 0.766 0.625 0.842 0.614 CB 1.536 58 residues pruned to eliminate duplicates Z: 48 43.594 2.296 0.680 0.691 0.915 0.532 CB 1.512 48 residues pruned to eliminate duplicates Z: 19 10.236 2.106 0.066 0.527 0.833 0.444 CB 1.255 19 residues pruned to eliminate duplicates Z: 48 45.621 2.213 0.906 0.655 0.915 0.766 CB 1.493 48 residues pruned to eliminate duplicates Z: 59 43.962 2.272 0.764 0.626 0.862 0.586 CB 1.484 59 residues pruned to eliminate duplicates Z: 62 43.529 2.226 0.775 0.607 0.869 0.672 CB 1.467 62 residues pruned to eliminate duplicates Z: 60 45.836 2.294 0.795 0.625 0.864 0.610 CB 1.490 60 residues pruned to eliminate duplicates Z: 58 33.031 2.082 0.696 0.542 0.895 0.596 CB 1.329 44 residues pruned to eliminate duplicates Z: 12 17.531 2.074 0.470 0.819 1.000 0.545 CB 1.315 12 residues pruned to eliminate duplicates Z: 26 23.927 2.155 0.564 0.497 0.960 0.600 CB 1.484 26 residues pruned to eliminate duplicates Z: 29 23.991 2.099 0.633 0.553 0.929 0.607 CB 1.352 29 residues pruned to eliminate duplicates Z: 23 15.840 2.117 0.402 0.488 0.909 0.591 CB 1.267 23 residues pruned to eliminate duplicates Z: 55 45.285 2.302 0.898 0.578 0.852 0.500 CB 1.535 55 residues pruned to eliminate duplicates Z: 20 15.548 2.148 0.366 0.526 0.895 0.526 CB 1.324 20 residues pruned to eliminate duplicates Z: 43 42.690 2.282 0.995 0.710 0.857 0.667 CB 1.395 43 residues pruned to eliminate duplicates Z: 35 21.779 2.066 0.443 0.526 0.882 0.588 CB 1.384 35 residues pruned to eliminate duplicates Z: 26 21.082 2.107 0.413 0.557 0.920 0.520 CB 1.456 26 residues pruned to eliminate duplicates Z: 63 48.242 2.245 0.870 0.627 0.871 0.597 CB 1.487 63 residues pruned to eliminate duplicates Z: 22 25.824 2.188 0.626 0.610 0.905 0.619 CB 1.578 22 residues pruned to eliminate duplicates Z: 88 48.313 2.230 0.849 0.530 0.839 0.609 CB 1.454 88 residues pruned to eliminate duplicates Z: 12 17.512 2.202 0.672 0.417 0.909 0.727 CB 1.720 12 residues pruned to eliminate duplicates Z: 12 22.567 2.192 0.907 0.514 0.909 0.636 CB 1.766 12 residues pruned to eliminate duplicates Z: 126 66.251 2.241 0.821 0.596 0.888 0.600 CB 1.491 97 residues pruned to eliminate duplicates Z: 9 13.920 1.893 0.710 0.588 1.000 0.750 CB 1.397 9 residues pruned to eliminate duplicates Z: 34 24.765 2.164 0.613 0.524 0.818 0.636 CB 1.474 34 residues pruned to eliminate duplicates Z: 12 19.006 2.244 0.903 0.465 0.818 0.727 CB 1.700 12 residues pruned to eliminate duplicates Z: 6 4.147 1.442 0.576 0.770 0.600 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 17 18.875 2.009 0.860 0.498 0.875 0.688 CB 1.447 17 residues pruned to eliminate duplicates Z: 64 47.753 2.237 0.870 0.617 0.889 0.603 CB 1.448 64 residues pruned to eliminate duplicates Z: 69 49.871 2.282 0.901 0.575 0.824 0.618 CB 1.575 69 residues pruned to eliminate duplicates Z: 17 19.854 2.050 0.806 0.435 0.938 0.562 CB 1.529 18 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 126 B: 6 C: 131 CC for partial structure against native data = 40.51 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.423, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1670 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.129 2.448 0.605 0.926 0.944 0.833 CB 1.832 B: 18 40.028 2.545 0.478 0.945 1.000 0.941 CB 1.786 C: 57 49.164 2.325 0.768 0.666 0.875 0.661 CB 1.566 19 residues pruned to eliminate duplicates D: 19 44.659 2.443 0.878 0.911 1.000 0.889 CB 1.625 18 residues pruned to eliminate duplicates E: 18 50.733 2.531 0.866 0.950 1.000 0.824 CB 1.797 19 residues pruned to eliminate duplicates F: 13 14.704 2.186 0.790 0.428 0.833 0.583 CB 1.402 13 residues pruned to eliminate duplicates G: 60 52.106 2.211 0.874 0.643 0.966 0.780 CB 1.482 H: 14 39.548 2.269 0.923 0.833 1.000 0.769 CB 1.886 I: 13 28.811 2.127 0.856 0.866 0.917 0.667 CB 1.683 J: 19 36.431 2.437 0.485 0.915 1.000 1.000 CB 1.677 19 residues pruned to eliminate duplicates K: 36 42.455 2.293 0.683 0.668 1.000 0.714 CB 1.592 36 residues pruned to eliminate duplicates L: 12 33.389 2.324 0.664 0.915 1.000 0.727 CB 1.840 13 residues pruned to eliminate duplicates M: 38 44.540 2.333 0.781 0.637 0.946 0.703 CB 1.638 13 residues pruned to eliminate duplicates N: 19 42.484 2.438 0.739 0.906 1.000 0.778 CB 1.681 19 residues pruned to eliminate duplicates O: 14 28.257 2.206 0.929 0.921 1.000 0.923 CB 1.296 14 residues pruned to eliminate duplicates P: 123 67.515 2.246 0.774 0.612 0.926 0.639 CB 1.489 109 residues pruned to eliminate duplicates Q: 18 41.728 2.427 0.857 0.923 0.882 0.824 CA 1.788 18 residues pruned to eliminate duplicates R: 14 36.259 2.245 0.764 0.873 1.000 1.000 CA 1.849 14 residues pruned to eliminate duplicates S: 62 49.958 2.235 0.814 0.609 0.934 0.705 CB 1.523 61 residues pruned to eliminate duplicates T: 13 26.379 2.129 0.464 0.870 1.000 0.917 CA 1.784 14 residues pruned to eliminate duplicates U: 13 23.232 2.132 0.432 0.889 0.917 0.750 CB 1.725 13 residues pruned to eliminate duplicates V: 14 38.796 2.243 1.018 0.842 1.000 0.769 CA 1.771 14 residues pruned to eliminate duplicates W: 19 33.523 2.341 0.578 0.917 0.889 0.833 CB 1.698 19 residues pruned to eliminate duplicates X: 22 26.485 2.254 0.743 0.536 0.857 0.667 CB 1.658 22 residues pruned to eliminate duplicates Y: 13 21.806 2.123 0.258 0.850 1.000 0.667 CA 1.746 13 residues pruned to eliminate duplicates Z: 20 33.077 2.355 0.561 0.892 0.895 0.842 CB 1.657 20 residues pruned to eliminate duplicates Z: 15 33.700 2.113 0.928 0.852 1.000 0.786 CB 1.636 15 residues pruned to eliminate duplicates Z: 60 61.782 2.314 0.873 0.651 0.966 0.763 CB 1.669 50 residues pruned to eliminate duplicates Z: 64 53.523 2.313 0.807 0.606 0.937 0.635 CB 1.558 60 residues pruned to eliminate duplicates Z: 20 36.697 2.350 0.797 0.889 0.895 0.789 CB 1.604 20 residues pruned to eliminate duplicates Z: 13 22.301 2.122 0.397 0.771 1.000 0.500 CB 1.708 13 residues pruned to eliminate duplicates Z: 19 49.390 2.448 1.022 0.932 0.944 0.667 CB 1.739 19 residues pruned to eliminate duplicates Z: 14 37.184 2.251 0.896 0.859 1.000 0.923 CB 1.778 14 residues pruned to eliminate duplicates Z: 18 15.867 2.011 0.667 0.476 0.882 0.588 CB 1.333 Z: 13 23.829 2.130 0.751 0.814 0.833 0.583 CB 1.685 13 residues pruned to eliminate duplicates Z: 13 17.050 2.106 0.376 0.809 0.833 0.750 CB 1.558 13 residues pruned to eliminate duplicates Z: 19 35.996 2.451 0.412 0.932 0.944 0.833 CB 1.812 19 residues pruned to eliminate duplicates Z: 12 24.282 2.137 0.903 0.885 0.818 0.636 CB 1.588 12 residues pruned to eliminate duplicates Z: 23 21.191 2.167 0.597 0.614 0.909 0.500 CB 1.289 23 residues pruned to eliminate duplicates Z: 12 29.271 2.264 0.547 0.889 1.000 0.818 CB 1.814 12 residues pruned to eliminate duplicates Z: 19 34.167 2.334 0.648 0.873 0.944 0.778 CB 1.615 19 residues pruned to eliminate duplicates Z: 17 15.621 2.091 0.472 0.493 0.875 0.750 CB 1.461 18 residues pruned to eliminate duplicates Z: 18 46.508 2.544 0.712 0.942 1.000 0.941 CB 1.796 18 residues pruned to eliminate duplicates Z: 10 19.378 2.051 0.546 0.748 1.000 0.889 CB 1.633 10 residues pruned to eliminate duplicates Z: 67 62.745 2.326 0.948 0.601 0.955 0.652 CB 1.623 64 residues pruned to eliminate duplicates Z: 17 36.142 2.500 0.342 0.941 1.000 0.938 CA 1.870 17 residues pruned to eliminate duplicates Z: 14 25.656 2.084 0.637 0.907 1.000 1.000 CB 1.482 14 residues pruned to eliminate duplicates Z: 14 20.988 2.078 0.552 0.769 0.846 0.692 CB 1.681 14 residues pruned to eliminate duplicates Z: 18 13.930 2.022 0.660 0.371 0.765 0.471 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 18.224 2.119 0.346 0.912 0.909 0.909 CA 1.501 12 residues pruned to eliminate duplicates Z: 19 41.794 2.454 0.744 0.906 1.000 0.889 CB 1.637 19 residues pruned to eliminate duplicates Z: 18 50.977 2.482 0.946 0.938 0.941 0.529 CB 1.891 18 residues pruned to eliminate duplicates Z: 14 23.293 2.007 0.410 0.883 1.000 0.923 CB 1.651 14 residues pruned to eliminate duplicates Z: 13 33.261 2.308 1.037 0.888 1.000 0.833 CB 1.471 13 residues pruned to eliminate duplicates Z: 11 13.970 2.043 0.209 0.847 1.000 0.700 CB 1.328 11 residues pruned to eliminate duplicates Z: 13 41.870 2.381 1.004 0.888 1.000 0.833 CB 1.826 23 residues pruned to eliminate duplicates Z: 14 20.162 2.074 0.364 0.777 0.923 0.615 CA 1.677 14 residues pruned to eliminate duplicates Z: 19 53.731 2.424 0.995 0.929 1.000 0.889 CA 1.833 19 residues pruned to eliminate duplicates Z: 87 50.032 2.249 0.750 0.603 0.849 0.674 CB 1.465 87 residues pruned to eliminate duplicates Z: 29 16.123 2.098 0.458 0.407 0.786 0.500 CB 1.398 29 residues pruned to eliminate duplicates Z: 14 19.173 2.119 0.287 0.887 1.000 0.846 CB 1.406 14 residues pruned to eliminate duplicates Z: 40 39.586 2.304 0.589 0.631 0.974 0.769 CB 1.571 40 residues pruned to eliminate duplicates Z: 17 51.197 2.565 0.892 0.959 1.000 1.000 CB 1.808 17 residues pruned to eliminate duplicates Z: 12 21.294 2.154 0.501 0.903 0.909 0.727 CA 1.557 12 residues pruned to eliminate duplicates Z: 12 18.173 2.125 0.480 0.878 0.818 0.636 CA 1.545 12 residues pruned to eliminate duplicates Z: 36 20.484 2.066 0.505 0.516 0.829 0.543 CB 1.323 36 residues pruned to eliminate duplicates Z: 54 46.120 2.276 0.671 0.640 0.925 0.642 CB 1.580 55 residues pruned to eliminate duplicates Z: 12 33.642 2.305 0.874 0.929 0.909 0.727 CB 1.808 12 residues pruned to eliminate duplicates Z: 19 46.030 2.427 0.900 0.904 1.000 0.833 CB 1.676 19 residues pruned to eliminate duplicates Z: 11 14.876 2.143 0.247 0.819 1.000 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 43 38.513 2.304 0.915 0.599 0.857 0.643 CB 1.430 23 residues pruned to eliminate duplicates Z: 21 34.299 2.220 1.076 0.662 1.000 0.600 CB 1.432 21 residues pruned to eliminate duplicates Z: 19 37.258 2.382 0.631 0.892 1.000 0.889 CB 1.623 19 residues pruned to eliminate duplicates Z: 14 18.896 2.071 0.344 0.888 1.000 1.000 CB 1.357 14 residues pruned to eliminate duplicates Z: 20 39.835 2.335 0.929 0.860 0.895 0.632 CB 1.667 20 residues pruned to eliminate duplicates Z: 42 46.733 2.366 1.060 0.618 0.854 0.634 CB 1.569 42 residues pruned to eliminate duplicates Z: 12 32.865 2.299 0.901 0.934 0.909 0.909 CB 1.740 12 residues pruned to eliminate duplicates Z: 101 73.978 2.366 0.941 0.601 0.910 0.680 CB 1.609 95 residues pruned to eliminate duplicates Z: 14 33.615 2.204 0.844 0.822 1.000 0.846 CB 1.736 14 residues pruned to eliminate duplicates Z: 13 16.803 2.160 0.267 0.891 0.917 0.833 CB 1.391 13 residues pruned to eliminate duplicates Z: 58 34.749 2.166 0.526 0.601 0.895 0.632 CB 1.413 58 residues pruned to eliminate duplicates Z: 14 31.268 2.188 0.675 0.853 1.000 0.923 CB 1.749 14 residues pruned to eliminate duplicates Z: 12 20.923 2.101 0.739 0.857 0.909 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 15 15.327 1.913 0.152 0.900 1.000 0.786 CB 1.327 15 residues pruned to eliminate duplicates Z: 13 16.222 2.189 0.163 0.866 1.000 1.000 CB 1.347 13 residues pruned to eliminate duplicates Z: 64 45.453 2.303 0.704 0.589 0.889 0.667 CB 1.509 44 residues pruned to eliminate duplicates Z: 6 8.190 1.666 0.376 0.790 1.000 1.000 CA 1.239 6 residues pruned to eliminate duplicates Z: 15 24.430 2.277 0.934 0.463 0.857 0.786 CB 1.797 15 residues pruned to eliminate duplicates Z: 15 33.450 2.056 0.934 0.874 1.000 0.786 CA 1.636 15 residues pruned to eliminate duplicates Z: 14 26.440 2.145 0.979 0.898 1.000 0.846 CB 1.236 14 residues pruned to eliminate duplicates Z: 42 36.495 2.245 0.714 0.621 0.902 0.610 CB 1.464 42 residues pruned to eliminate duplicates Z: 19 41.336 2.372 0.971 0.884 0.889 0.722 CB 1.694 19 residues pruned to eliminate duplicates Z: 36 44.418 2.323 0.738 0.685 0.971 0.771 CB 1.615 36 residues pruned to eliminate duplicates Z: 13 19.331 2.106 0.265 0.880 0.917 0.750 CB 1.655 13 residues pruned to eliminate duplicates Z: 28 24.963 2.211 0.663 0.533 0.889 0.741 CB 1.423 28 residues pruned to eliminate duplicates Z: 14 18.306 2.057 0.504 0.806 0.923 0.846 CB 1.362 14 residues pruned to eliminate duplicates Z: 11 24.096 2.196 0.609 0.909 1.000 1.000 CB 1.531 11 residues pruned to eliminate duplicates Z: 13 31.438 2.259 1.059 0.860 1.000 0.833 CB 1.435 13 residues pruned to eliminate duplicates Z: 44 49.051 2.377 1.074 0.590 0.860 0.651 CB 1.617 44 residues pruned to eliminate duplicates Z: 13 35.333 2.310 0.859 0.903 1.000 0.750 CB 1.693 13 residues pruned to eliminate duplicates Z: 11 17.710 2.057 0.415 0.835 1.000 0.700 CB 1.440 Z: 14 33.418 2.163 0.867 0.834 1.000 1.000 CB 1.720 14 residues pruned to eliminate duplicates Z: 12 23.190 2.049 0.834 0.897 0.909 0.455 CB 1.465 12 residues pruned to eliminate duplicates Z: 16 13.598 2.114 0.705 0.389 0.867 0.600 CB 1.265 16 residues pruned to eliminate duplicates Z: 14 18.808 2.098 0.537 0.800 1.000 0.692 CB 1.244 14 residues pruned to eliminate duplicates Z: 14 18.610 2.079 0.320 0.884 1.000 0.846 CB 1.359 14 residues pruned to eliminate duplicates Z: 11 12.293 2.053 0.842 0.440 0.700 0.500 CB 1.563 11 residues pruned to eliminate duplicates Z: 58 46.572 2.294 0.917 0.623 0.877 0.579 CB 1.424 57 residues pruned to eliminate duplicates Z: 18 37.498 2.518 0.389 0.953 1.000 0.941 CB 1.790 18 residues pruned to eliminate duplicates Z: 9 18.631 2.415 0.624 0.509 0.875 0.875 CB 1.902 9 residues pruned to eliminate duplicates Z: 14 20.410 2.077 0.471 0.872 1.000 0.846 CB 1.351 14 residues pruned to eliminate duplicates Z: 11 16.229 2.049 0.286 0.837 1.000 0.600 CB 1.457 11 residues pruned to eliminate duplicates Z: 31 31.443 2.200 0.758 0.556 0.900 0.767 CB 1.561 31 residues pruned to eliminate duplicates Z: 41 47.594 2.375 1.230 0.612 0.850 0.625 CB 1.503 41 residues pruned to eliminate duplicates Z: 9 7.979 1.786 0.879 0.395 0.875 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 15 23.038 1.909 0.511 0.895 1.000 0.786 CA 1.530 15 residues pruned to eliminate duplicates Z: 13 22.052 2.064 0.300 0.836 1.000 0.750 CA 1.777 13 residues pruned to eliminate duplicates Z: 11 14.419 2.053 0.200 0.842 1.000 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 18 40.615 2.495 0.610 0.932 1.000 0.765 CB 1.712 18 residues pruned to eliminate duplicates Z: 13 18.271 2.181 0.511 0.864 0.917 0.917 CB 1.281 13 residues pruned to eliminate duplicates Z: 20 44.928 2.303 1.150 0.923 0.895 0.632 CB 1.634 20 residues pruned to eliminate duplicates Z: 10 13.202 2.035 0.475 0.508 0.889 0.667 CB 1.635 10 residues pruned to eliminate duplicates Z: 18 55.738 2.530 1.074 0.937 1.000 0.824 CB 1.793 18 residues pruned to eliminate duplicates Z: 70 48.440 2.274 0.849 0.577 0.899 0.580 CB 1.433 72 residues pruned to eliminate duplicates Z: 10 12.232 2.122 0.166 0.828 0.889 0.556 CB 1.396 10 residues pruned to eliminate duplicates Z: 8 4.156 1.752 0.724 0.504 0.714 0.571 CB 0.725 8 residues pruned to eliminate duplicates Z: 60 33.025 2.151 0.766 0.484 0.864 0.525 CB 1.331 60 residues pruned to eliminate duplicates Z: 14 36.347 2.161 0.954 0.887 1.000 0.692 CB 1.722 14 residues pruned to eliminate duplicates Z: 12 25.608 2.240 0.561 0.842 0.909 0.818 CB 1.810 12 residues pruned to eliminate duplicates Z: 19 53.515 2.393 1.218 0.931 0.944 0.833 CB 1.759 19 residues pruned to eliminate duplicates Z: 14 17.563 2.054 0.249 0.887 1.000 0.923 CB 1.369 14 residues pruned to eliminate duplicates Z: 54 42.989 2.281 0.598 0.694 0.925 0.679 CB 1.467 54 residues pruned to eliminate duplicates Z: 67 45.986 2.307 0.842 0.576 0.879 0.652 CB 1.409 67 residues pruned to eliminate duplicates Z: 62 48.493 2.284 0.800 0.598 0.902 0.623 CB 1.526 62 residues pruned to eliminate duplicates Z: 12 9.839 1.834 0.384 0.806 0.818 0.636 CB 1.094 12 residues pruned to eliminate duplicates Z: 42 39.543 2.209 0.840 0.594 0.927 0.683 CB 1.498 42 residues pruned to eliminate duplicates Z: 26 27.393 2.229 0.504 0.561 0.920 0.760 CB 1.674 26 residues pruned to eliminate duplicates Z: 18 57.843 2.509 1.141 0.960 1.000 0.941 CB 1.788 18 residues pruned to eliminate duplicates Z: 6 8.142 1.659 0.357 0.755 1.000 0.800 CA 1.288 6 residues pruned to eliminate duplicates Z: 19 24.096 2.318 0.364 0.904 0.944 0.778 CB 1.355 19 residues pruned to eliminate duplicates Z: 9 17.441 2.047 1.082 0.495 0.875 0.500 C 1.662 9 residues pruned to eliminate duplicates Z: 20 37.642 2.322 0.821 0.896 1.000 0.737 CB 1.463 20 residues pruned to eliminate duplicates Z: 45 40.046 2.294 0.978 0.536 0.841 0.614 CB 1.528 45 residues pruned to eliminate duplicates Z: 6 4.642 2.006 0.612 0.451 0.800 0.600 CB 0.844 6 residues pruned to eliminate duplicates Z: 6 13.478 1.877 0.516 0.825 1.000 1.000 CA 1.598 6 residues pruned to eliminate duplicates Z: 19 38.845 2.365 0.836 0.883 1.000 0.833 CB 1.525 19 residues pruned to eliminate duplicates Z: 25 18.958 2.154 0.428 0.576 0.917 0.417 CB 1.275 25 residues pruned to eliminate duplicates Z: 45 42.549 2.346 1.064 0.531 0.886 0.523 CB 1.449 45 residues pruned to eliminate duplicates Z: 14 31.881 2.217 0.939 0.866 1.000 0.769 CB 1.506 14 residues pruned to eliminate duplicates Z: 55 44.698 2.212 0.812 0.563 0.907 0.593 CB 1.573 55 residues pruned to eliminate duplicates Z: 12 22.606 2.137 0.582 0.933 0.909 0.818 CA 1.547 12 residues pruned to eliminate duplicates Z: 13 20.871 2.099 0.520 0.813 0.833 0.500 CA 1.726 13 residues pruned to eliminate duplicates Z: 70 48.413 2.226 0.851 0.598 0.870 0.565 CB 1.481 70 residues pruned to eliminate duplicates Z: 13 25.429 2.154 0.599 0.875 0.917 0.833 CB 1.691 13 residues pruned to eliminate duplicates Z: 12 19.481 2.172 0.489 0.797 0.909 0.818 CB 1.540 12 residues pruned to eliminate duplicates Z: 11 14.362 2.029 0.427 0.838 0.900 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 34 40.024 2.251 1.079 0.600 0.848 0.636 CB 1.595 34 residues pruned to eliminate duplicates Z: 13 35.740 2.325 1.112 0.915 1.000 0.917 CB 1.484 13 residues pruned to eliminate duplicates Z: 14 16.112 2.027 0.474 0.834 0.923 0.846 CB 1.215 14 residues pruned to eliminate duplicates Z: 6 7.357 1.808 0.099 0.787 1.000 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 14 20.876 2.034 0.404 0.808 0.923 0.846 CA 1.679 14 residues pruned to eliminate duplicates Z: 18 53.794 2.510 1.068 0.934 0.941 0.765 CB 1.862 18 residues pruned to eliminate duplicates Z: 17 31.261 2.477 0.258 0.936 0.938 0.938 CA 1.864 17 residues pruned to eliminate duplicates Z: 11 14.819 1.916 0.372 0.791 1.000 0.800 CB 1.380 11 residues pruned to eliminate duplicates Z: 33 53.572 2.348 1.164 0.748 0.938 0.719 CB 1.593 33 residues pruned to eliminate duplicates Z: 14 35.923 2.220 0.855 0.872 1.000 0.846 CB 1.764 14 residues pruned to eliminate duplicates Z: 27 32.816 2.163 0.722 0.637 1.000 0.615 CB 1.521 27 residues pruned to eliminate duplicates Z: 21 30.756 2.232 0.989 0.670 0.900 0.700 CB 1.471 22 residues pruned to eliminate duplicates Z: 14 36.194 2.240 0.831 0.864 1.000 0.923 CB 1.794 14 residues pruned to eliminate duplicates Z: 24 34.819 2.183 1.101 0.671 0.957 0.609 CB 1.413 24 residues pruned to eliminate duplicates Z: 10 13.535 1.892 0.772 0.652 0.889 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 58 43.230 2.301 0.847 0.605 0.825 0.579 CB 1.478 58 residues pruned to eliminate duplicates Z: 34 42.867 2.336 0.893 0.706 0.909 0.636 CB 1.539 34 residues pruned to eliminate duplicates Z: 17 17.573 1.981 0.799 0.437 0.938 0.438 CB 1.403 17 residues pruned to eliminate duplicates Z: 18 55.250 2.533 1.079 0.941 1.000 0.882 CB 1.766 18 residues pruned to eliminate duplicates Z: 11 10.260 1.880 0.238 0.759 0.900 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 13 17.293 2.098 0.387 0.806 0.833 0.667 CB 1.577 13 residues pruned to eliminate duplicates Z: 11 11.076 2.032 0.151 0.789 0.900 0.800 CB 1.290 11 residues pruned to eliminate duplicates Z: 12 15.937 2.078 0.331 0.863 0.909 0.818 CB 1.401 12 residues pruned to eliminate duplicates Z: 19 37.730 2.315 0.890 0.874 0.944 0.667 CB 1.566 19 residues pruned to eliminate duplicates Z: 19 33.782 2.388 0.500 0.906 1.000 0.889 CB 1.581 19 residues pruned to eliminate duplicates Z: 69 50.502 2.276 0.823 0.595 0.853 0.500 CB 1.580 69 residues pruned to eliminate duplicates Z: 24 17.122 1.981 0.388 0.548 0.870 0.696 CA 1.425 24 residues pruned to eliminate duplicates Z: 56 41.789 2.203 0.770 0.538 0.927 0.691 CB 1.501 56 residues pruned to eliminate duplicates Z: 14 31.593 2.212 0.913 0.899 1.000 0.692 CB 1.480 14 residues pruned to eliminate duplicates Z: 11 11.424 2.100 0.840 0.575 0.800 0.500 CB 1.087 11 residues pruned to eliminate duplicates Z: 45 51.329 2.333 0.883 0.628 0.932 0.727 CB 1.676 45 residues pruned to eliminate duplicates Z: 11 14.362 1.994 0.562 0.436 1.000 0.600 CB 1.558 11 residues pruned to eliminate duplicates Z: 13 20.471 1.950 0.639 0.880 0.917 0.667 CA 1.461 13 residues pruned to eliminate duplicates Z: 9 15.258 1.968 0.864 0.683 1.000 0.875 CB 1.242 9 residues pruned to eliminate duplicates Z: 28 30.976 2.271 0.717 0.582 0.889 0.741 CB 1.589 27 residues pruned to eliminate duplicates Z: 6 5.893 1.633 0.639 0.831 1.000 1.000 CB 0.740 6 residues pruned to eliminate duplicates Z: 26 32.880 2.112 0.744 0.648 0.960 0.720 CB 1.620 26 residues pruned to eliminate duplicates Z: 14 34.582 2.235 0.848 0.858 1.000 0.846 CB 1.710 14 residues pruned to eliminate duplicates Z: 41 48.275 2.329 1.037 0.608 0.925 0.675 CB 1.569 41 residues pruned to eliminate duplicates Z: 22 20.004 2.277 0.793 0.437 0.810 0.571 CB 1.410 22 residues pruned to eliminate duplicates Z: 48 45.941 2.271 0.943 0.580 0.915 0.660 CB 1.537 48 residues pruned to eliminate duplicates Z: 50 44.598 2.315 0.948 0.574 0.898 0.531 CB 1.464 50 residues pruned to eliminate duplicates Z: 15 14.790 2.024 0.416 0.571 0.929 0.714 CB 1.387 15 residues pruned to eliminate duplicates Z: 20 24.862 2.232 0.560 0.604 0.947 0.737 CB 1.566 20 residues pruned to eliminate duplicates Z: 12 15.499 2.050 0.359 0.851 0.909 0.636 CB 1.366 12 residues pruned to eliminate duplicates Z: 11 13.657 2.066 0.294 0.755 0.900 0.400 CB 1.431 11 residues pruned to eliminate duplicates Z: 12 19.602 2.006 0.829 0.556 0.909 0.727 CB 1.678 12 residues pruned to eliminate duplicates 6 1.929 1.268 0.579 0.723 0.600 0.600 CB 0.587 ? Z: 7 4.549 1.649 0.272 0.488 1.000 0.333 CB 0.896 7 residues pruned to eliminate duplicates Z: 18 42.417 2.503 0.532 0.946 1.000 0.882 CB 1.855 18 residues pruned to eliminate duplicates Z: 13 14.435 1.962 0.724 0.759 0.833 0.667 CB 1.174 13 residues pruned to eliminate duplicates Z: 11 14.733 2.233 0.706 0.406 0.800 0.600 CB 1.687 11 residues pruned to eliminate duplicates Z: 16 12.492 2.199 0.378 0.518 0.867 0.533 CB 1.207 16 residues pruned to eliminate duplicates Z: 6 10.255 2.042 0.386 0.643 1.000 0.800 CB 1.418 6 residues pruned to eliminate duplicates Z: 35 18.916 2.097 0.547 0.459 0.824 0.471 CB 1.266 35 residues pruned to eliminate duplicates Z: 42 41.577 2.313 0.975 0.578 0.878 0.585 CB 1.502 42 residues pruned to eliminate duplicates Z: 42 49.362 2.377 1.082 0.624 0.829 0.683 CB 1.670 42 residues pruned to eliminate duplicates Z: 13 23.126 2.126 0.638 0.909 1.000 0.750 CB 1.361 14 residues pruned to eliminate duplicates Z: 7 7.732 1.670 0.437 0.837 1.000 0.833 CB 0.984 7 residues pruned to eliminate duplicates Z: 12 15.232 2.101 0.206 0.827 1.000 0.545 CB 1.366 12 residues pruned to eliminate duplicates Z: 12 18.650 2.098 0.378 0.823 1.000 0.727 CB 1.470 12 residues pruned to eliminate duplicates Z: 80 50.059 2.266 0.705 0.564 0.911 0.532 CB 1.503 64 residues pruned to eliminate duplicates Z: 11 25.448 2.209 0.642 0.919 0.900 0.600 CB 1.738 11 residues pruned to eliminate duplicates Z: 28 36.905 2.246 0.948 0.564 0.926 0.667 CB 1.648 28 residues pruned to eliminate duplicates Z: 17 16.718 1.974 0.770 0.463 0.938 0.750 CB 1.324 17 residues pruned to eliminate duplicates Z: 13 37.162 2.251 0.998 0.879 1.000 0.750 CB 1.730 13 residues pruned to eliminate duplicates Z: 42 51.355 2.348 1.076 0.652 0.902 0.732 CB 1.583 42 residues pruned to eliminate duplicates Z: 18 24.304 2.202 0.518 0.703 0.941 0.882 CB 1.557 18 residues pruned to eliminate duplicates 8 1.881 1.516 0.083 0.197 0.714 0.286 CB 0.869 ? Z: 6 4.534 1.677 0.538 0.572 0.600 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 18 23.603 2.123 0.689 0.669 0.941 0.824 CB 1.452 18 residues pruned to eliminate duplicates Z: 47 39.678 2.245 0.687 0.689 0.913 0.652 CB 1.423 47 residues pruned to eliminate duplicates Z: 12 25.363 2.205 0.688 0.859 0.909 0.818 CA 1.663 12 residues pruned to eliminate duplicates Z: 7 6.248 1.433 0.546 0.756 0.833 0.667 CA 1.100 7 residues pruned to eliminate duplicates Z: 14 36.850 2.239 1.125 0.910 1.000 0.846 CB 1.524 16 residues pruned to eliminate duplicates Z: 14 17.004 2.094 0.175 0.866 1.000 0.923 CB 1.404 14 residues pruned to eliminate duplicates Z: 6 2.260 1.392 0.496 0.295 0.800 0.600 CB 0.763 Z: 25 32.464 2.283 0.887 0.634 0.875 0.542 CB 1.550 25 residues pruned to eliminate duplicates Z: 19 33.782 2.327 0.525 0.889 0.944 0.889 CB 1.710 19 residues pruned to eliminate duplicates Z: 7 6.578 1.899 0.435 0.236 0.833 0.500 C 1.607 7 residues pruned to eliminate duplicates Z: 26 33.216 2.296 0.829 0.595 0.920 0.840 CB 1.570 26 residues pruned to eliminate duplicates Z: 60 52.517 2.234 0.893 0.619 0.966 0.729 CB 1.496 60 residues pruned to eliminate duplicates Z: 12 17.337 2.050 0.756 0.848 0.818 0.545 CB 1.316 12 residues pruned to eliminate duplicates Z: 62 52.977 2.255 0.823 0.605 0.934 0.590 CB 1.598 62 residues pruned to eliminate duplicates Z: 17 25.947 2.251 0.653 0.733 0.938 0.875 CB 1.509 17 residues pruned to eliminate duplicates Z: 14 29.023 2.423 0.680 0.650 0.923 0.692 CB 1.862 14 residues pruned to eliminate duplicates Z: 7 2.021 1.166 0.550 0.405 0.833 0.333 N 0.605 Z: 10 14.141 1.800 0.350 0.881 1.000 0.889 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 19.207 2.184 0.414 0.829 1.000 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 13 20.641 2.129 0.543 0.750 0.917 0.750 CB 1.583 13 residues pruned to eliminate duplicates Z: 20 23.071 2.128 0.650 0.627 1.000 0.789 CB 1.338 20 residues pruned to eliminate duplicates Z: 9 11.321 2.351 0.510 0.459 0.875 0.375 CB 1.344 9 residues pruned to eliminate duplicates Z: 12 11.258 1.854 0.346 0.801 0.909 0.727 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 18.837 1.973 0.533 0.914 0.900 0.500 CA 1.547 11 residues pruned to eliminate duplicates Z: 19 35.862 2.407 0.476 0.917 1.000 1.000 CB 1.679 19 residues pruned to eliminate duplicates Z: 11 25.020 2.192 0.680 0.925 0.900 0.500 CB 1.675 11 residues pruned to eliminate duplicates Z: 45 35.397 2.132 0.693 0.563 0.932 0.682 CB 1.492 45 residues pruned to eliminate duplicates Z: 17 29.540 2.149 1.146 0.727 1.000 0.562 CB 1.306 17 residues pruned to eliminate duplicates Z: 23 30.147 2.257 0.933 0.612 0.909 0.636 CB 1.457 23 residues pruned to eliminate duplicates Z: 11 3.381 1.475 0.289 0.237 0.800 0.400 CB 0.953 11 residues pruned to eliminate duplicates Z: 53 57.742 2.318 0.945 0.590 0.981 0.712 CB 1.660 53 residues pruned to eliminate duplicates Z: 25 34.979 2.295 0.662 0.666 0.917 0.792 CB 1.751 25 residues pruned to eliminate duplicates Z: 45 46.415 2.311 0.722 0.728 0.909 0.636 CB 1.575 45 residues pruned to eliminate duplicates Z: 27 46.516 2.311 0.942 0.638 1.000 0.692 CB 1.786 27 residues pruned to eliminate duplicates Z: 11 15.438 2.060 0.362 0.841 0.900 0.700 CB 1.442 11 residues pruned to eliminate duplicates Z: 13 19.526 2.186 0.917 0.560 0.917 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 6 2.634 1.368 0.312 0.503 0.800 0.600 CB 0.818 Z: 21 31.942 2.232 0.880 0.682 0.850 0.550 CB 1.694 21 residues pruned to eliminate duplicates Z: 18 14.617 2.248 0.716 0.318 0.882 0.412 CB 1.274 18 residues pruned to eliminate duplicates Z: 13 18.425 2.053 0.738 0.859 0.917 0.750 CB 1.196 13 residues pruned to eliminate duplicates 6 1.548 1.460 -0.026 0.294 0.800 0.400 CB 0.767 ? Z: 10 9.713 1.686 0.140 0.909 1.000 1.000 CB 1.195 10 residues pruned to eliminate duplicates Z: 53 45.377 2.259 0.703 0.574 0.942 0.731 CB 1.616 53 residues pruned to eliminate duplicates Z: 32 40.718 2.300 0.631 0.591 1.000 0.742 CB 1.787 32 residues pruned to eliminate duplicates Z: 9 3.775 1.426 0.358 0.250 0.875 0.375 CB 1.050 Z: 19 34.697 2.331 0.767 0.888 0.889 0.556 CB 1.609 19 residues pruned to eliminate duplicates Z: 45 54.767 2.316 0.977 0.641 0.909 0.727 CB 1.739 45 residues pruned to eliminate duplicates Z: 30 32.260 2.220 0.977 0.584 0.862 0.655 CB 1.461 30 residues pruned to eliminate duplicates Z: 14 14.980 1.976 0.503 0.735 0.846 0.462 CB 1.338 14 residues pruned to eliminate duplicates Z: 31 37.104 2.309 1.028 0.574 0.900 0.567 CB 1.497 31 residues pruned to eliminate duplicates Z: 37 41.609 2.366 0.999 0.637 0.889 0.694 CB 1.451 37 residues pruned to eliminate duplicates Z: 6 2.539 1.723 0.110 0.303 1.000 0.400 CB 0.739 Z: 33 34.915 2.271 0.726 0.583 0.906 0.688 CB 1.605 33 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 22.985 2.076 0.669 0.739 0.933 0.867 CB 1.482 16 residues pruned to eliminate duplicates Z: 45 41.999 2.265 0.749 0.611 0.909 0.705 CB 1.582 45 residues pruned to eliminate duplicates Z: 34 43.944 2.315 0.787 0.616 0.939 0.788 CB 1.763 34 residues pruned to eliminate duplicates Z: 43 37.377 2.292 0.660 0.571 0.857 0.667 CB 1.652 43 residues pruned to eliminate duplicates Z: 41 40.913 2.318 0.664 0.606 0.950 0.750 CB 1.597 41 residues pruned to eliminate duplicates Z: 28 38.071 2.347 0.823 0.586 0.963 0.667 CB 1.638 28 residues pruned to eliminate duplicates Z: 50 43.073 2.231 0.831 0.582 0.857 0.633 CB 1.624 50 residues pruned to eliminate duplicates Z: 40 52.366 2.348 0.887 0.653 0.974 0.821 CB 1.685 40 residues pruned to eliminate duplicates Z: 58 59.909 2.333 0.934 0.625 0.912 0.719 CB 1.714 58 residues pruned to eliminate duplicates Z: 45 40.948 2.276 0.757 0.588 0.909 0.659 CB 1.560 45 residues pruned to eliminate duplicates Z: 77 56.394 2.272 0.821 0.573 0.908 0.579 CB 1.605 77 residues pruned to eliminate duplicates Z: 47 53.008 2.353 1.030 0.611 0.913 0.652 CB 1.612 47 residues pruned to eliminate duplicates Z: 57 58.410 2.350 0.911 0.658 0.893 0.589 CB 1.681 57 residues pruned to eliminate duplicates Z: 99 53.337 2.238 0.757 0.543 0.908 0.653 CB 1.447 81 residues pruned to eliminate duplicates Z: 15 25.010 2.152 0.803 0.838 0.857 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 62 52.777 2.304 0.865 0.627 0.885 0.672 CB 1.577 62 residues pruned to eliminate duplicates Z: 24 29.752 2.230 0.923 0.614 0.870 0.348 CB 1.493 24 residues pruned to eliminate duplicates Z: 22 25.601 2.123 0.818 0.635 0.905 0.524 CB 1.409 22 residues pruned to eliminate duplicates Z: 65 59.307 2.313 0.915 0.603 0.938 0.625 CB 1.618 65 residues pruned to eliminate duplicates Z: 67 42.589 2.274 0.592 0.641 0.879 0.591 CB 1.445 67 residues pruned to eliminate duplicates Z: 61 61.098 2.352 0.964 0.620 0.917 0.683 CB 1.663 61 residues pruned to eliminate duplicates Z: 18 29.166 2.267 0.824 0.691 0.882 0.647 CB 1.628 18 residues pruned to eliminate duplicates Z: 89 63.122 2.336 0.865 0.612 0.909 0.716 CB 1.528 89 residues pruned to eliminate duplicates Z: 43 54.155 2.379 1.048 0.631 0.929 0.810 CB 1.633 43 residues pruned to eliminate duplicates Z: 19 30.530 2.188 0.890 0.699 0.944 0.833 CB 1.537 19 residues pruned to eliminate duplicates Z: 59 47.893 2.235 0.732 0.577 0.966 0.724 CB 1.562 59 residues pruned to eliminate duplicates Z: 62 45.939 2.309 0.712 0.580 0.902 0.672 CB 1.528 62 residues pruned to eliminate duplicates Z: 12 10.148 2.058 0.606 0.338 0.818 0.364 CB 1.351 12 residues pruned to eliminate duplicates Z: 43 44.322 2.432 0.838 0.641 0.881 0.714 CB 1.522 43 residues pruned to eliminate duplicates Z: 30 32.129 2.252 0.811 0.513 0.966 0.621 CB 1.496 30 residues pruned to eliminate duplicates Z: 57 47.230 2.300 0.927 0.526 0.893 0.750 CB 1.555 57 residues pruned to eliminate duplicates Z: 44 37.472 2.374 0.734 0.567 0.884 0.698 CB 1.473 44 residues pruned to eliminate duplicates Z: 12 12.083 2.275 0.595 0.308 0.909 0.455 CB 1.366 12 residues pruned to eliminate duplicates Z: 10 12.228 2.247 0.883 0.358 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 135 66.282 2.284 0.674 0.584 0.918 0.619 CB 1.505 81 residues pruned to eliminate duplicates Z: 6 2.075 1.594 0.408 0.287 0.800 0.600 CB 0.657 6 residues pruned to eliminate duplicates Z: 57 43.957 2.341 0.658 0.640 0.893 0.643 CB 1.486 57 residues pruned to eliminate duplicates Z: 55 42.084 2.247 0.675 0.609 0.907 0.704 CB 1.512 55 residues pruned to eliminate duplicates Z: 74 42.660 2.233 0.729 0.585 0.890 0.589 CB 1.338 74 residues pruned to eliminate duplicates Z: 59 40.055 2.297 0.663 0.638 0.879 0.638 CB 1.376 59 residues pruned to eliminate duplicates Z: 60 38.867 2.279 0.583 0.609 0.898 0.610 CB 1.407 60 residues pruned to eliminate duplicates Z: 58 41.417 2.280 0.638 0.667 0.877 0.649 CB 1.435 58 residues pruned to eliminate duplicates Z: 45 41.633 2.375 0.819 0.584 0.864 0.682 CB 1.551 45 residues pruned to eliminate duplicates Z: 45 38.795 2.334 0.691 0.586 0.909 0.636 CB 1.501 45 residues pruned to eliminate duplicates Z: 54 41.677 2.349 0.796 0.586 0.887 0.585 CB 1.409 54 residues pruned to eliminate duplicates Z: 90 59.134 2.291 0.904 0.540 0.899 0.685 CB 1.537 90 residues pruned to eliminate duplicates Z: 45 43.326 2.377 0.845 0.608 0.886 0.727 CB 1.516 45 residues pruned to eliminate duplicates Z: 47 38.698 2.350 0.817 0.565 0.848 0.652 CB 1.480 47 residues pruned to eliminate duplicates Z: 46 44.560 2.355 0.940 0.587 0.889 0.689 CB 1.504 46 residues pruned to eliminate duplicates Z: 58 38.718 2.229 0.857 0.613 0.860 0.561 CB 1.294 58 residues pruned to eliminate duplicates Z: 43 44.038 2.372 0.788 0.706 0.905 0.643 CB 1.468 43 residues pruned to eliminate duplicates Z: 67 44.283 2.197 0.791 0.604 0.894 0.606 CB 1.404 67 residues pruned to eliminate duplicates Z: 60 47.476 2.295 0.927 0.629 0.864 0.644 CB 1.432 60 residues pruned to eliminate duplicates Z: 45 43.976 2.303 0.966 0.596 0.909 0.705 CB 1.470 45 residues pruned to eliminate duplicates Z: 39 43.409 2.408 0.943 0.664 0.868 0.605 CB 1.488 39 residues pruned to eliminate duplicates Z: 46 47.730 2.379 1.005 0.577 0.889 0.689 CB 1.558 46 residues pruned to eliminate duplicates Z: 50 40.215 2.215 0.964 0.545 0.898 0.592 CB 1.407 50 residues pruned to eliminate duplicates Z: 55 49.417 2.352 0.921 0.614 0.907 0.593 CB 1.472 55 residues pruned to eliminate duplicates Z: 37 45.078 2.353 0.945 0.664 0.889 0.667 CB 1.586 37 residues pruned to eliminate duplicates Z: 42 41.038 2.333 1.016 0.587 0.878 0.707 CB 1.427 42 residues pruned to eliminate duplicates Z: 51 45.029 2.327 0.678 0.661 0.920 0.740 CB 1.527 51 residues pruned to eliminate duplicates Z: 61 44.811 2.249 0.854 0.588 0.883 0.650 CB 1.443 61 residues pruned to eliminate duplicates Z: 58 42.476 2.218 0.759 0.615 0.895 0.614 CB 1.446 58 residues pruned to eliminate duplicates Z: 59 42.620 2.275 0.881 0.584 0.879 0.621 CB 1.372 59 residues pruned to eliminate duplicates Z: 38 44.703 2.340 1.037 0.613 0.838 0.730 CB 1.653 38 residues pruned to eliminate duplicates Z: 9 6.616 2.210 0.209 0.361 0.750 0.500 CB 1.355 9 residues pruned to eliminate duplicates Z: 23 14.107 2.050 0.453 0.590 0.864 0.636 CB 1.073 23 residues pruned to eliminate duplicates Z: 46 38.015 2.277 0.976 0.504 0.867 0.511 CB 1.448 46 residues pruned to eliminate duplicates Z: 9 12.078 2.085 0.847 0.262 1.000 0.500 CB 1.454 9 residues pruned to eliminate duplicates Z: 48 41.525 2.249 0.947 0.659 0.809 0.574 CB 1.476 48 residues pruned to eliminate duplicates Z: 37 26.880 2.166 0.591 0.575 0.917 0.611 CB 1.320 37 residues pruned to eliminate duplicates Z: 18 18.107 2.272 0.540 0.558 0.882 0.529 CB 1.345 18 residues pruned to eliminate duplicates Z: 23 16.821 2.078 0.573 0.509 0.818 0.545 CB 1.328 21 residues pruned to eliminate duplicates Z: 12 18.779 2.003 0.580 0.799 1.000 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 49 40.219 2.287 0.878 0.614 0.854 0.583 CB 1.420 49 residues pruned to eliminate duplicates Z: 27 25.409 2.190 0.892 0.638 0.846 0.654 CB 1.249 27 residues pruned to eliminate duplicates Z: 21 18.471 2.093 0.491 0.602 0.900 0.550 CB 1.335 21 residues pruned to eliminate duplicates Z: 61 44.134 2.246 0.893 0.565 0.883 0.633 CB 1.424 61 residues pruned to eliminate duplicates Z: 46 41.237 2.265 0.878 0.661 0.889 0.667 CB 1.400 46 residues pruned to eliminate duplicates Z: 43 21.766 2.124 0.542 0.408 0.857 0.429 CB 1.318 43 residues pruned to eliminate duplicates Z: 34 21.773 2.154 0.615 0.461 0.848 0.545 CB 1.336 34 residues pruned to eliminate duplicates Z: 27 23.828 2.108 0.799 0.503 0.923 0.538 CB 1.331 27 residues pruned to eliminate duplicates Z: 28 19.922 2.107 0.581 0.481 0.852 0.481 CB 1.378 28 residues pruned to eliminate duplicates Z: 57 50.533 2.295 0.762 0.525 0.964 0.661 CB 1.689 57 residues pruned to eliminate duplicates Z: 62 43.436 2.272 0.827 0.592 0.836 0.590 CB 1.468 62 residues pruned to eliminate duplicates Z: 17 15.743 2.079 0.813 0.428 0.875 0.375 CB 1.286 17 residues pruned to eliminate duplicates Z: 16 16.454 2.195 0.584 0.419 0.867 0.600 CB 1.534 16 residues pruned to eliminate duplicates Z: 26 17.944 2.058 0.623 0.413 0.840 0.680 CB 1.402 26 residues pruned to eliminate duplicates Z: 17 16.291 2.174 0.565 0.424 0.875 0.812 CB 1.481 17 residues pruned to eliminate duplicates Z: 18 11.684 2.026 0.344 0.443 0.824 0.706 CB 1.339 18 residues pruned to eliminate duplicates Z: 18 16.141 2.020 0.638 0.438 0.941 0.588 CB 1.341 18 residues pruned to eliminate duplicates Z: 125 68.453 2.256 0.876 0.577 0.903 0.589 CB 1.492 125 residues pruned to eliminate duplicates Z: 17 10.726 2.000 0.518 0.347 0.812 0.500 CB 1.284 17 residues pruned to eliminate duplicates Z: 18 14.125 2.050 0.630 0.386 0.882 0.588 CB 1.311 18 residues pruned to eliminate duplicates Z: 42 42.450 2.319 0.666 0.597 0.951 0.683 CB 1.645 42 residues pruned to eliminate duplicates Z: 39 41.960 2.313 0.618 0.607 0.947 0.658 CB 1.734 39 residues pruned to eliminate duplicates Z: 82 53.309 2.249 0.792 0.573 0.901 0.654 CB 1.520 82 residues pruned to eliminate duplicates Z: 41 44.163 2.334 0.664 0.617 0.950 0.675 CB 1.695 41 residues pruned to eliminate duplicates Z: 40 46.578 2.382 0.694 0.638 0.949 0.795 CB 1.712 40 residues pruned to eliminate duplicates Z: 65 51.637 2.305 0.781 0.592 0.875 0.688 CB 1.646 65 residues pruned to eliminate duplicates Z: 97 51.047 2.259 0.665 0.548 0.885 0.677 CB 1.492 99 residues pruned to eliminate duplicates Z: 14 25.891 2.042 0.554 0.859 1.000 0.692 CA 1.665 14 residues pruned to eliminate duplicates Z: 60 51.611 2.284 0.693 0.649 0.932 0.593 CB 1.621 60 residues pruned to eliminate duplicates Z: 39 45.284 2.334 0.768 0.600 0.921 0.789 CB 1.757 39 residues pruned to eliminate duplicates Z: 65 52.387 2.309 0.782 0.594 0.906 0.500 CB 1.606 65 residues pruned to eliminate duplicates Z: 58 59.891 2.366 0.868 0.657 0.930 0.649 CB 1.668 62 residues pruned to eliminate duplicates Z: 13 30.119 2.157 0.697 0.884 1.000 0.583 CB 1.716 13 residues pruned to eliminate duplicates Z: 40 42.577 2.341 0.615 0.636 0.923 0.718 CB 1.721 40 residues pruned to eliminate duplicates Z: 41 46.785 2.345 0.736 0.611 0.950 0.700 CB 1.721 41 residues pruned to eliminate duplicates Z: 40 44.125 2.333 0.614 0.633 0.974 0.641 CB 1.700 40 residues pruned to eliminate duplicates Z: 73 45.273 2.201 0.682 0.542 0.889 0.569 CB 1.557 73 residues pruned to eliminate duplicates Z: 64 54.542 2.325 0.738 0.610 0.937 0.667 CB 1.637 64 residues pruned to eliminate duplicates Z: 66 47.872 2.254 0.674 0.585 0.923 0.569 CB 1.571 66 residues pruned to eliminate duplicates Z: 63 52.727 2.328 0.761 0.581 0.919 0.645 CB 1.643 63 residues pruned to eliminate duplicates Z: 25 35.359 2.332 0.776 0.566 0.958 0.750 CB 1.707 25 residues pruned to eliminate duplicates Z: 60 53.643 2.328 0.781 0.600 0.932 0.627 CB 1.643 60 residues pruned to eliminate duplicates Z: 41 39.831 2.323 0.536 0.603 0.950 0.750 CB 1.685 41 residues pruned to eliminate duplicates Z: 29 32.320 2.252 0.767 0.533 0.893 0.714 CB 1.664 29 residues pruned to eliminate duplicates Z: 134 68.455 2.301 0.819 0.567 0.887 0.617 CB 1.497 100 residues pruned to eliminate duplicates Z: 7 6.440 1.955 0.412 0.450 0.833 0.500 CB 1.203 7 residues pruned to eliminate duplicates Z: 68 43.669 2.284 0.623 0.600 0.851 0.612 CB 1.538 68 residues pruned to eliminate duplicates Z: 46 28.225 2.149 0.606 0.480 0.867 0.622 CB 1.436 46 residues pruned to eliminate duplicates Z: 129 59.866 2.242 0.617 0.574 0.891 0.617 CB 1.526 129 residues pruned to eliminate duplicates Z: 70 46.030 2.285 0.686 0.571 0.899 0.565 CB 1.495 70 residues pruned to eliminate duplicates Z: 10 17.184 2.408 0.864 0.363 0.889 0.556 CB 1.663 10 residues pruned to eliminate duplicates Z: 56 46.750 2.337 0.702 0.604 0.891 0.636 CB 1.612 56 residues pruned to eliminate duplicates Z: 55 41.361 2.330 0.585 0.586 0.907 0.648 CB 1.547 55 residues pruned to eliminate duplicates Z: 85 47.396 2.207 0.590 0.576 0.929 0.679 CB 1.475 85 residues pruned to eliminate duplicates Z: 51 39.509 2.361 0.522 0.629 0.900 0.580 CB 1.530 51 residues pruned to eliminate duplicates Z: 55 47.505 2.347 0.748 0.615 0.889 0.667 CB 1.591 55 residues pruned to eliminate duplicates Z: 44 44.246 2.306 0.779 0.657 0.907 0.721 CB 1.568 44 residues pruned to eliminate duplicates Z: 54 44.456 2.309 0.660 0.619 0.887 0.755 CB 1.606 54 residues pruned to eliminate duplicates Z: 42 50.401 2.424 0.923 0.642 0.878 0.732 CB 1.684 42 residues pruned to eliminate duplicates Z: 44 39.850 2.306 0.649 0.728 0.907 0.721 CB 1.434 44 residues pruned to eliminate duplicates Z: 61 32.800 2.113 0.533 0.563 0.867 0.617 CB 1.419 61 residues pruned to eliminate duplicates Z: 66 43.527 2.206 0.689 0.571 0.908 0.569 CB 1.491 66 residues pruned to eliminate duplicates Z: 69 50.855 2.299 0.770 0.590 0.912 0.559 CB 1.525 69 residues pruned to eliminate duplicates Z: 67 45.921 2.268 0.711 0.574 0.879 0.621 CB 1.544 67 residues pruned to eliminate duplicates Z: 107 58.582 2.219 0.737 0.619 0.915 0.698 CB 1.442 107 residues pruned to eliminate duplicates Z: 76 46.808 2.276 0.611 0.640 0.867 0.667 CB 1.492 76 residues pruned to eliminate duplicates Z: 45 49.585 2.375 0.834 0.704 0.909 0.636 CB 1.569 45 residues pruned to eliminate duplicates Z: 72 49.159 2.266 0.822 0.594 0.873 0.606 CB 1.479 72 residues pruned to eliminate duplicates Z: 51 44.325 2.264 0.799 0.676 0.880 0.660 CB 1.487 51 residues pruned to eliminate duplicates Z: 62 45.418 2.274 0.840 0.570 0.885 0.607 CB 1.467 62 residues pruned to eliminate duplicates Z: 37 48.611 2.327 1.140 0.653 0.889 0.611 CB 1.588 37 residues pruned to eliminate duplicates Z: 32 51.531 2.361 1.094 0.710 0.935 0.548 CB 1.653 32 residues pruned to eliminate duplicates Z: 62 46.387 2.208 0.838 0.598 0.885 0.656 CB 1.506 62 residues pruned to eliminate duplicates Z: 36 43.902 2.371 1.105 0.660 0.800 0.657 CB 1.603 36 residues pruned to eliminate duplicates Z: 132 65.863 2.244 0.729 0.575 0.916 0.641 CB 1.507 132 residues pruned to eliminate duplicates Z: 45 48.279 2.275 0.999 0.616 0.932 0.591 CB 1.539 45 residues pruned to eliminate duplicates Z: 71 48.989 2.240 0.899 0.553 0.886 0.557 CB 1.476 71 residues pruned to eliminate duplicates Z: 38 48.932 2.341 0.977 0.639 0.919 0.703 CB 1.661 38 residues pruned to eliminate duplicates Z: 41 29.237 2.172 0.604 0.578 0.900 0.700 CB 1.368 41 residues pruned to eliminate duplicates Z: 65 48.650 2.272 0.897 0.591 0.859 0.547 CB 1.505 65 residues pruned to eliminate duplicates Z: 37 40.852 2.317 0.961 0.632 0.833 0.639 CB 1.589 37 residues pruned to eliminate duplicates Z: 29 11.289 1.935 0.275 0.334 0.857 0.393 CB 1.209 29 residues pruned to eliminate duplicates Z: 23 17.884 2.023 0.570 0.497 0.909 0.591 CB 1.324 23 residues pruned to eliminate duplicates Z: 35 46.278 2.383 0.979 0.664 0.912 0.588 CB 1.585 35 residues pruned to eliminate duplicates Z: 48 44.225 2.323 0.978 0.562 0.851 0.638 CB 1.553 48 residues pruned to eliminate duplicates Z: 59 48.622 2.296 1.041 0.624 0.828 0.586 CB 1.465 59 residues pruned to eliminate duplicates Z: 46 46.136 2.329 1.004 0.683 0.844 0.622 CB 1.475 46 residues pruned to eliminate duplicates Z: 76 44.611 2.184 0.881 0.543 0.853 0.547 CB 1.409 76 residues pruned to eliminate duplicates Z: 70 51.602 2.269 0.882 0.573 0.884 0.623 CB 1.534 70 residues pruned to eliminate duplicates Z: 18 15.286 2.189 0.396 0.565 0.882 0.471 CB 1.291 18 residues pruned to eliminate duplicates Z: 70 34.779 2.085 0.702 0.506 0.884 0.551 CB 1.327 70 residues pruned to eliminate duplicates Z: 75 47.018 2.239 0.742 0.608 0.878 0.568 CB 1.439 75 residues pruned to eliminate duplicates Z: 11 10.838 2.219 0.215 0.654 0.900 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 33 15.976 2.077 0.431 0.452 0.812 0.531 CB 1.229 33 residues pruned to eliminate duplicates Z: 24 11.658 2.036 0.338 0.422 0.783 0.478 CB 1.237 24 residues pruned to eliminate duplicates Z: 30 22.538 2.204 0.456 0.536 0.862 0.621 CB 1.460 30 residues pruned to eliminate duplicates Z: 28 20.195 2.128 0.549 0.535 0.852 0.593 CB 1.337 28 residues pruned to eliminate duplicates Z: 13 15.822 2.061 0.654 0.405 0.917 0.417 C 1.614 13 residues pruned to eliminate duplicates Z: 18 15.545 1.986 0.493 0.500 0.824 0.588 CB 1.543 18 residues pruned to eliminate duplicates Z: 12 17.688 2.202 0.808 0.405 0.818 0.545 C 1.809 12 residues pruned to eliminate duplicates Z: 19 15.215 1.964 0.734 0.357 0.833 0.667 CB 1.475 19 residues pruned to eliminate duplicates Z: 28 24.465 2.214 0.543 0.575 0.889 0.556 CB 1.442 28 residues pruned to eliminate duplicates Z: 20 13.921 1.897 0.668 0.402 0.842 0.368 CB 1.329 20 residues pruned to eliminate duplicates Z: 20 14.872 1.991 0.847 0.376 0.737 0.684 CB 1.437 20 residues pruned to eliminate duplicates Z: 17 17.174 2.063 0.657 0.450 0.875 0.438 CB 1.511 17 residues pruned to eliminate duplicates Z: 44 22.503 2.036 0.453 0.462 0.837 0.581 CB 1.441 44 residues pruned to eliminate duplicates Z: 17 16.192 2.082 0.752 0.376 0.875 0.562 CB 1.449 17 residues pruned to eliminate duplicates Z: 17 17.667 2.168 0.770 0.391 0.875 0.500 CB 1.475 17 residues pruned to eliminate duplicates Z: 17 18.864 2.122 0.710 0.490 0.875 0.438 CB 1.500 17 residues pruned to eliminate duplicates Z: 17 16.842 2.129 0.704 0.387 0.875 0.500 CB 1.495 17 residues pruned to eliminate duplicates Z: 76 52.852 2.241 0.743 0.579 0.947 0.640 CB 1.529 76 residues pruned to eliminate duplicates Z: 18 15.780 1.986 0.656 0.418 0.882 0.588 CB 1.436 18 residues pruned to eliminate duplicates Z: 72 44.562 2.251 0.784 0.547 0.859 0.563 CB 1.464 72 residues pruned to eliminate duplicates Z: 64 43.344 2.233 0.617 0.585 0.921 0.619 CB 1.514 64 residues pruned to eliminate duplicates Z: 113 62.405 2.256 0.740 0.589 0.893 0.679 CB 1.545 113 residues pruned to eliminate duplicates Z: 58 36.432 2.183 0.524 0.565 0.895 0.702 CB 1.522 58 residues pruned to eliminate duplicates Z: 40 37.143 2.248 0.541 0.632 0.949 0.795 CB 1.598 40 residues pruned to eliminate duplicates Z: 39 39.330 2.319 0.527 0.672 0.947 0.868 CB 1.622 39 residues pruned to eliminate duplicates Z: 46 38.725 2.204 0.569 0.609 0.956 0.711 CB 1.577 46 residues pruned to eliminate duplicates Z: 61 54.725 2.278 0.782 0.620 0.983 0.667 CB 1.581 59 residues pruned to eliminate duplicates Z: 14 16.475 2.063 0.342 0.909 1.000 0.923 CB 1.171 14 residues pruned to eliminate duplicates Z: 60 50.823 2.300 0.727 0.630 0.949 0.729 CB 1.554 60 residues pruned to eliminate duplicates Z: 37 44.088 2.304 0.651 0.655 1.000 0.833 CB 1.672 37 residues pruned to eliminate duplicates Z: 36 46.916 2.331 0.767 0.666 1.000 0.857 CB 1.651 36 residues pruned to eliminate duplicates Z: 60 46.495 2.235 0.672 0.631 0.949 0.627 CB 1.509 60 residues pruned to eliminate duplicates Z: 42 42.731 2.280 0.683 0.616 0.951 0.683 CB 1.638 42 residues pruned to eliminate duplicates Z: 59 51.439 2.297 0.773 0.613 0.966 0.655 CB 1.543 59 residues pruned to eliminate duplicates Z: 60 52.483 2.295 0.803 0.609 0.949 0.627 CB 1.569 60 residues pruned to eliminate duplicates Z: 37 40.892 2.286 0.680 0.667 0.972 0.833 CB 1.563 37 residues pruned to eliminate duplicates Z: 8 11.052 1.969 0.629 0.510 0.857 0.571 CB 1.504 8 residues pruned to eliminate duplicates Z: 60 52.017 2.263 0.825 0.619 0.949 0.712 CB 1.544 60 residues pruned to eliminate duplicates Z: 6 11.282 1.920 0.582 0.812 0.800 0.800 CB 1.582 6 residues pruned to eliminate duplicates Z: 61 52.674 2.239 0.822 0.599 0.967 0.733 CB 1.568 61 residues pruned to eliminate duplicates Z: 60 51.638 2.295 0.767 0.623 0.949 0.593 CB 1.556 60 residues pruned to eliminate duplicates Z: 38 38.935 2.277 0.609 0.619 0.946 0.703 CB 1.650 38 residues pruned to eliminate duplicates Z: 40 41.284 2.294 0.617 0.658 0.974 0.846 CB 1.579 40 residues pruned to eliminate duplicates Z: 36 47.479 2.338 0.788 0.664 1.000 0.829 CB 1.649 36 residues pruned to eliminate duplicates Z: 59 49.020 2.294 0.801 0.636 0.879 0.603 CB 1.561 59 residues pruned to eliminate duplicates Z: 60 58.398 2.284 0.891 0.638 0.983 0.695 CB 1.573 60 residues pruned to eliminate duplicates Z: 37 44.751 2.290 0.689 0.657 1.000 0.778 CB 1.667 37 residues pruned to eliminate duplicates Z: 42 43.179 2.272 0.785 0.609 0.927 0.683 CB 1.618 42 residues pruned to eliminate duplicates Z: 60 56.765 2.279 0.893 0.632 0.983 0.678 CB 1.539 60 residues pruned to eliminate duplicates Z: 60 55.726 2.285 0.905 0.620 0.966 0.729 CB 1.540 60 residues pruned to eliminate duplicates Z: 36 46.601 2.336 0.822 0.657 0.971 0.771 CB 1.647 36 residues pruned to eliminate duplicates Z: 41 41.123 2.305 0.677 0.622 0.925 0.750 CB 1.620 41 residues pruned to eliminate duplicates Z: 39 42.789 2.301 0.745 0.612 0.974 0.816 CB 1.597 39 residues pruned to eliminate duplicates Z: 47 40.415 2.211 0.852 0.561 0.913 0.609 CB 1.502 47 residues pruned to eliminate duplicates Z: 59 57.009 2.309 0.850 0.641 0.966 0.621 CB 1.591 59 residues pruned to eliminate duplicates Z: 60 53.176 2.277 0.902 0.616 0.949 0.661 CB 1.509 60 residues pruned to eliminate duplicates Z: 60 53.562 2.291 0.820 0.618 0.966 0.627 CB 1.548 60 residues pruned to eliminate duplicates Z: 61 53.312 2.273 0.872 0.627 0.933 0.700 CB 1.538 61 residues pruned to eliminate duplicates Z: 59 54.086 2.305 0.895 0.625 0.931 0.655 CB 1.552 59 residues pruned to eliminate duplicates 6 1.966 1.435 0.785 0.380 0.600 0.200 CB 0.650 ? Z: 16 29.080 2.211 1.040 0.757 1.000 0.667 CB 1.324 16 residues pruned to eliminate duplicates Z: 59 43.089 2.200 0.778 0.585 0.914 0.724 CB 1.458 59 residues pruned to eliminate duplicates Z: 24 29.194 2.202 1.044 0.557 0.957 0.652 CB 1.338 24 residues pruned to eliminate duplicates Z: 17 30.706 2.187 1.074 0.726 1.000 0.812 CB 1.381 17 residues pruned to eliminate duplicates Z: 60 53.032 2.275 0.922 0.611 0.949 0.661 CB 1.498 60 residues pruned to eliminate duplicates Z: 23 26.448 2.192 0.891 0.578 0.955 0.591 CB 1.321 23 residues pruned to eliminate duplicates Z: 58 55.444 2.285 0.830 0.611 0.982 0.667 CB 1.609 58 residues pruned to eliminate duplicates Z: 25 30.180 2.204 0.962 0.592 0.917 0.625 CB 1.423 25 residues pruned to eliminate duplicates Z: 58 48.446 2.260 0.819 0.596 0.930 0.719 CB 1.531 58 residues pruned to eliminate duplicates Z: 59 49.753 2.237 0.816 0.568 0.983 0.655 CB 1.532 59 residues pruned to eliminate duplicates Z: 23 28.399 2.227 0.873 0.653 0.909 0.727 CB 1.385 23 residues pruned to eliminate duplicates Z: 18 20.010 2.194 0.756 0.640 0.882 0.706 CB 1.252 18 residues pruned to eliminate duplicates Z: 24 32.462 2.244 0.905 0.633 0.957 0.609 CB 1.462 24 residues pruned to eliminate duplicates Z: 57 50.693 2.263 0.804 0.602 0.964 0.679 CB 1.561 57 residues pruned to eliminate duplicates Z: 21 20.425 1.940 0.784 0.573 1.000 0.800 CB 1.230 21 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 126 B: 131 CC for partial structure against native data = 41.60 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.430, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1664 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 346 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 38.065 2.479 0.587 0.931 0.941 0.882 CB 1.743 B: 20 41.218 2.393 0.743 0.919 0.947 0.895 CB 1.687 18 residues pruned to eliminate duplicates C: 19 38.829 2.415 0.627 0.895 1.000 0.944 CB 1.669 D: 14 35.717 2.258 0.811 0.867 1.000 0.769 CA 1.772 E: 18 49.774 2.542 0.821 0.954 1.000 0.941 CB 1.793 19 residues pruned to eliminate duplicates F: 12 38.689 2.339 0.840 0.920 1.000 0.909 CB 1.909 G: 19 40.230 2.448 0.684 0.896 1.000 0.889 CB 1.648 19 residues pruned to eliminate duplicates H: 18 35.118 2.481 0.351 0.935 1.000 0.941 CB 1.771 18 residues pruned to eliminate duplicates I: 19 41.244 2.385 0.637 0.946 1.000 0.944 CB 1.721 19 residues pruned to eliminate duplicates J: 12 32.135 2.342 0.546 0.931 1.000 0.909 CB 1.869 12 residues pruned to eliminate duplicates K: 37 35.591 2.248 0.600 0.648 0.944 0.694 CB 1.522 L: 68 50.412 2.313 0.711 0.608 0.910 0.612 CB 1.543 20 residues pruned to eliminate duplicates M: 71 44.164 2.239 0.566 0.544 0.929 0.571 CB 1.553 66 residues pruned to eliminate duplicates N: 74 44.172 2.270 0.597 0.567 0.890 0.589 CB 1.501 74 residues pruned to eliminate duplicates O: 63 47.859 2.264 0.886 0.610 0.855 0.581 CB 1.501 25 residues pruned to eliminate duplicates P: 48 43.620 2.327 0.751 0.587 0.894 0.702 CB 1.607 26 residues pruned to eliminate duplicates Q: 20 38.030 2.369 0.729 0.892 0.947 0.842 CB 1.614 20 residues pruned to eliminate duplicates R: 18 17.950 2.089 0.778 0.433 0.824 0.647 CB 1.525 18 residues pruned to eliminate duplicates S: 14 34.257 2.285 0.723 0.820 1.000 0.846 CA 1.828 17 residues pruned to eliminate duplicates T: 19 43.202 2.465 0.777 0.926 0.944 0.667 CB 1.726 19 residues pruned to eliminate duplicates U: 19 40.745 2.432 0.658 0.922 0.944 0.778 CB 1.773 19 residues pruned to eliminate duplicates V: 13 26.007 2.149 0.737 0.829 0.917 0.750 CB 1.651 13 residues pruned to eliminate duplicates W: 14 37.960 2.254 0.838 0.894 1.000 0.846 CA 1.823 14 residues pruned to eliminate duplicates X: 13 21.536 2.137 0.552 0.831 0.833 0.750 CB 1.690 13 residues pruned to eliminate duplicates Y: 7 15.001 1.905 0.871 0.698 1.000 0.667 CA 1.434 7 residues pruned to eliminate duplicates Z: 19 31.819 2.391 0.369 0.949 1.000 0.889 CB 1.581 18 residues pruned to eliminate duplicates Z: 14 21.897 2.054 0.275 0.873 1.000 0.923 CB 1.689 Z: 20 38.843 2.283 0.865 0.890 0.947 0.842 CB 1.590 20 residues pruned to eliminate duplicates Z: 10 11.005 2.247 0.758 0.444 0.778 0.556 CB 1.264 Z: 57 50.533 2.309 0.741 0.619 0.911 0.732 CB 1.649 59 residues pruned to eliminate duplicates Z: 13 31.949 2.339 0.898 0.930 1.000 0.917 CB 1.452 Z: 20 38.490 2.393 0.763 0.873 0.895 0.684 CB 1.703 20 residues pruned to eliminate duplicates Z: 19 39.113 2.427 0.663 0.908 1.000 0.889 CB 1.623 20 residues pruned to eliminate duplicates Z: 21 40.253 2.313 0.779 0.838 1.000 0.750 CB 1.634 21 residues pruned to eliminate duplicates Z: 14 25.954 2.030 0.602 0.856 1.000 0.769 CB 1.633 14 residues pruned to eliminate duplicates Z: 12 26.625 2.116 0.675 0.905 1.000 0.909 CA 1.612 13 residues pruned to eliminate duplicates Z: 19 44.984 2.445 0.852 0.910 1.000 0.889 CB 1.661 19 residues pruned to eliminate duplicates Z: 12 26.475 2.274 0.699 0.835 0.909 0.727 CB 1.703 12 residues pruned to eliminate duplicates Z: 12 19.151 2.050 0.377 0.858 0.909 0.909 CA 1.657 12 residues pruned to eliminate duplicates Z: 13 21.616 2.148 0.578 0.844 0.833 0.833 CB 1.644 13 residues pruned to eliminate duplicates Z: 18 45.679 2.543 0.683 0.945 1.000 0.941 CB 1.792 18 residues pruned to eliminate duplicates Z: 17 51.862 2.529 0.933 0.955 1.000 0.938 CB 1.824 17 residues pruned to eliminate duplicates Z: 14 22.678 2.060 0.535 0.794 0.923 0.692 CA 1.665 14 residues pruned to eliminate duplicates Z: 12 26.819 2.103 0.730 0.920 1.000 1.000 CA 1.565 12 residues pruned to eliminate duplicates Z: 36 47.272 2.328 0.780 0.667 1.000 0.743 CB 1.653 36 residues pruned to eliminate duplicates Z: 20 31.994 2.373 0.482 0.868 0.895 0.789 CB 1.704 20 residues pruned to eliminate duplicates Z: 19 36.753 2.403 0.594 0.891 1.000 0.833 CB 1.625 19 residues pruned to eliminate duplicates Z: 13 40.938 2.366 0.938 0.904 1.000 0.917 CA 1.835 13 residues pruned to eliminate duplicates Z: 12 20.823 2.104 0.820 0.862 0.909 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 113 65.498 2.306 0.924 0.570 0.884 0.625 CB 1.474 112 residues pruned to eliminate duplicates Z: 14 23.352 2.008 0.435 0.859 1.000 0.692 CB 1.654 14 residues pruned to eliminate duplicates Z: 13 24.817 2.129 0.433 0.859 1.000 0.750 CA 1.728 13 residues pruned to eliminate duplicates Z: 12 18.958 2.119 0.234 0.920 1.000 0.909 CA 1.540 12 residues pruned to eliminate duplicates Z: 40 43.809 2.320 0.704 0.639 0.974 0.718 CB 1.599 40 residues pruned to eliminate duplicates Z: 73 46.189 2.253 0.832 0.578 0.847 0.583 CB 1.444 73 residues pruned to eliminate duplicates Z: 14 25.447 2.034 0.622 0.864 0.923 0.692 CA 1.699 14 residues pruned to eliminate duplicates Z: 10 9.115 1.717 1.052 0.426 0.778 0.444 CB 1.197 Z: 12 19.533 2.108 0.458 0.832 1.000 0.636 CB 1.438 12 residues pruned to eliminate duplicates Z: 20 40.693 2.308 1.029 0.868 0.947 0.474 CB 1.538 20 residues pruned to eliminate duplicates Z: 77 45.233 2.253 0.592 0.641 0.895 0.645 CB 1.418 94 residues pruned to eliminate duplicates Z: 12 17.186 2.039 0.582 0.852 0.909 0.818 CB 1.307 12 residues pruned to eliminate duplicates Z: 13 22.053 2.129 0.529 0.893 0.917 0.750 CB 1.531 13 residues pruned to eliminate duplicates Z: 37 44.816 2.271 0.662 0.663 1.000 0.750 CB 1.702 36 residues pruned to eliminate duplicates Z: 26 23.605 2.207 0.426 0.602 0.920 0.760 CB 1.480 26 residues pruned to eliminate duplicates Z: 18 55.092 2.491 1.010 0.950 1.000 0.706 CB 1.840 18 residues pruned to eliminate duplicates Z: 18 44.400 2.518 0.701 0.913 1.000 0.824 CB 1.780 18 residues pruned to eliminate duplicates Z: 12 23.905 2.171 0.617 0.924 0.909 0.818 CA 1.586 Z: 10 11.201 2.250 0.568 0.399 0.889 0.556 CB 1.325 10 residues pruned to eliminate duplicates Z: 14 30.535 2.208 0.826 0.897 1.000 1.000 CB 1.504 13 residues pruned to eliminate duplicates Z: 14 17.305 2.103 0.361 0.821 1.000 0.769 CB 1.270 14 residues pruned to eliminate duplicates Z: 43 35.680 2.172 0.711 0.571 0.929 0.643 CB 1.490 43 residues pruned to eliminate duplicates Z: 13 35.774 2.336 0.874 0.864 1.000 0.833 CB 1.729 13 residues pruned to eliminate duplicates Z: 19 36.837 2.405 0.607 0.891 1.000 0.833 CB 1.615 19 residues pruned to eliminate duplicates Z: 44 54.380 2.402 1.157 0.653 0.884 0.651 CB 1.570 44 residues pruned to eliminate duplicates Z: 14 34.665 2.241 0.765 0.879 1.000 0.846 CA 1.763 14 residues pruned to eliminate duplicates Z: 76 50.211 2.201 0.701 0.595 0.933 0.680 CB 1.515 51 residues pruned to eliminate duplicates Z: 18 52.698 2.510 0.988 0.930 0.941 0.706 CB 1.903 18 residues pruned to eliminate duplicates Z: 11 42.692 2.471 1.037 0.937 1.000 1.000 CB 1.867 11 residues pruned to eliminate duplicates Z: 19 36.444 2.359 0.662 0.912 1.000 0.778 CB 1.551 19 residues pruned to eliminate duplicates Z: 43 52.705 2.393 1.015 0.711 0.905 0.595 CB 1.540 43 residues pruned to eliminate duplicates Z: 13 22.071 1.972 0.676 0.920 0.917 0.750 CA 1.481 13 residues pruned to eliminate duplicates Z: 13 14.262 1.918 0.227 0.796 1.000 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 18.616 2.151 0.412 0.807 0.833 0.667 CB 1.625 13 residues pruned to eliminate duplicates Z: 14 21.189 2.035 0.543 0.764 0.923 0.692 CA 1.604 14 residues pruned to eliminate duplicates Z: 13 33.839 2.216 0.969 0.878 1.000 0.917 CB 1.624 13 residues pruned to eliminate duplicates Z: 12 26.911 2.141 0.695 0.912 1.000 0.818 CB 1.584 12 residues pruned to eliminate duplicates Z: 45 39.936 2.273 0.894 0.562 0.909 0.545 CB 1.448 45 residues pruned to eliminate duplicates Z: 14 19.790 2.041 0.448 0.899 1.000 0.846 CB 1.327 14 residues pruned to eliminate duplicates Z: 19 44.699 2.387 0.980 0.887 1.000 0.667 CB 1.607 19 residues pruned to eliminate duplicates Z: 14 22.327 2.055 0.659 0.878 1.000 0.769 CB 1.318 14 residues pruned to eliminate duplicates Z: 27 25.901 2.156 0.632 0.493 0.885 0.692 CB 1.643 27 residues pruned to eliminate duplicates Z: 12 32.350 2.312 0.858 0.925 0.909 0.909 CB 1.754 12 residues pruned to eliminate duplicates Z: 11 14.825 2.025 0.372 0.795 1.000 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 19 25.947 2.345 0.171 0.908 1.000 0.944 CB 1.582 19 residues pruned to eliminate duplicates Z: 12 15.068 2.071 0.260 0.885 0.909 0.818 CA 1.382 12 residues pruned to eliminate duplicates Z: 15 18.847 1.999 0.374 0.849 1.000 0.786 CB 1.360 15 residues pruned to eliminate duplicates Z: 43 41.011 2.290 0.728 0.616 0.929 0.738 CB 1.542 43 residues pruned to eliminate duplicates Z: 14 25.599 2.021 0.531 0.882 1.000 0.846 CB 1.661 14 residues pruned to eliminate duplicates Z: 14 16.461 2.094 0.359 0.809 0.923 0.692 CB 1.329 14 residues pruned to eliminate duplicates Z: 10 10.997 2.077 0.013 0.857 0.889 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 7 16.598 2.318 1.010 0.554 1.000 0.833 CB 1.380 7 residues pruned to eliminate duplicates Z: 14 37.582 2.253 0.882 0.873 1.000 0.923 CA 1.791 14 residues pruned to eliminate duplicates Z: 45 45.347 2.358 0.853 0.699 0.864 0.591 CB 1.512 45 residues pruned to eliminate duplicates Z: 14 13.247 2.062 0.068 0.837 1.000 0.923 CB 1.249 14 residues pruned to eliminate duplicates Z: 17 12.703 2.075 0.473 0.382 0.875 0.562 CB 1.346 17 residues pruned to eliminate duplicates Z: 18 56.221 2.506 1.078 0.948 1.000 0.706 CB 1.808 18 residues pruned to eliminate duplicates Z: 14 16.004 2.021 0.260 0.832 1.000 0.769 CB 1.308 14 residues pruned to eliminate duplicates Z: 40 46.651 2.355 0.727 0.626 0.974 0.744 CB 1.674 40 residues pruned to eliminate duplicates Z: 19 48.614 2.428 1.058 0.905 1.000 0.833 CB 1.633 19 residues pruned to eliminate duplicates Z: 17 13.245 2.096 0.442 0.382 0.875 0.500 CB 1.420 14 residues pruned to eliminate duplicates Z: 14 17.092 2.109 0.217 0.855 1.000 0.846 CB 1.363 14 residues pruned to eliminate duplicates Z: 10 8.060 2.002 0.215 0.273 0.889 0.556 CB 1.607 10 residues pruned to eliminate duplicates Z: 7 6.776 1.569 0.541 0.714 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 14 17.595 1.986 0.319 0.757 0.923 0.692 CA 1.606 14 residues pruned to eliminate duplicates Z: 20 15.433 2.139 0.472 0.474 0.842 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 11 15.911 2.061 0.374 0.848 1.000 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 7 11.250 1.908 0.665 0.447 1.000 0.500 CA 1.526 7 residues pruned to eliminate duplicates Z: 13 17.726 2.211 0.273 0.854 1.000 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 7 15.800 2.206 0.885 0.590 1.000 0.833 CB 1.423 7 residues pruned to eliminate duplicates Z: 6 3.133 1.378 0.133 0.660 0.800 0.400 CB 0.967 6 residues pruned to eliminate duplicates Z: 57 47.265 2.298 0.826 0.634 0.893 0.554 CB 1.486 57 residues pruned to eliminate duplicates Z: 12 25.743 2.248 0.583 0.919 0.909 0.818 CB 1.692 12 residues pruned to eliminate duplicates Z: 9 12.727 1.976 0.929 0.618 0.750 0.625 CB 1.407 9 residues pruned to eliminate duplicates Z: 40 28.956 2.123 0.638 0.497 0.872 0.538 CB 1.534 23 residues pruned to eliminate duplicates Z: 19 37.297 2.340 0.968 0.878 0.944 0.611 CB 1.467 19 residues pruned to eliminate duplicates Z: 18 32.360 2.459 0.236 0.934 1.000 0.882 CB 1.802 18 residues pruned to eliminate duplicates Z: 60 44.486 2.275 0.529 0.649 0.915 0.678 CB 1.583 60 residues pruned to eliminate duplicates Z: 51 43.596 2.208 0.915 0.550 0.900 0.580 CB 1.543 51 residues pruned to eliminate duplicates Z: 27 34.516 2.299 0.773 0.577 0.962 0.692 CB 1.604 27 residues pruned to eliminate duplicates Z: 14 34.796 2.245 0.733 0.862 1.000 0.923 CB 1.821 14 residues pruned to eliminate duplicates Z: 18 60.163 2.457 1.189 0.945 1.000 0.647 CB 1.877 18 residues pruned to eliminate duplicates Z: 51 45.634 2.289 0.841 0.682 0.920 0.600 CB 1.408 51 residues pruned to eliminate duplicates Z: 7 9.020 2.069 0.846 0.563 0.833 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 19 25.961 2.242 0.680 0.535 0.944 0.667 CB 1.663 19 residues pruned to eliminate duplicates Z: 14 13.633 2.023 0.144 0.820 1.000 0.923 CB 1.237 14 residues pruned to eliminate duplicates Z: 13 15.835 2.146 0.160 0.873 1.000 0.917 CB 1.338 13 residues pruned to eliminate duplicates Z: 40 47.326 2.349 0.704 0.634 0.949 0.795 CB 1.759 40 residues pruned to eliminate duplicates Z: 14 37.923 2.249 0.868 0.904 1.000 0.923 CA 1.784 14 residues pruned to eliminate duplicates Z: 19 15.531 2.034 0.562 0.556 0.778 0.444 CB 1.402 19 residues pruned to eliminate duplicates Z: 13 19.512 2.121 0.416 0.909 1.000 0.833 CB 1.331 13 residues pruned to eliminate duplicates Z: 18 60.119 2.494 1.191 0.947 1.000 0.824 CB 1.844 18 residues pruned to eliminate duplicates Z: 6 9.628 1.742 0.426 0.765 1.000 0.600 N 1.370 6 residues pruned to eliminate duplicates Z: 12 36.296 2.233 0.930 0.893 1.000 0.818 C 1.822 12 residues pruned to eliminate duplicates Z: 12 12.664 2.066 -0.009 0.849 1.000 0.636 CB 1.382 12 residues pruned to eliminate duplicates Z: 13 19.760 2.169 0.471 0.907 1.000 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 13 34.098 2.310 1.078 0.936 1.000 0.833 CB 1.427 16 residues pruned to eliminate duplicates Z: 12 21.833 2.136 0.569 0.906 0.909 0.909 CA 1.537 12 residues pruned to eliminate duplicates Z: 11 34.454 2.356 0.827 0.908 1.000 0.900 CB 1.798 11 residues pruned to eliminate duplicates Z: 15 35.472 2.129 0.819 0.895 1.000 0.929 CA 1.755 15 residues pruned to eliminate duplicates Z: 18 54.250 2.535 0.950 0.950 1.000 0.941 CB 1.837 18 residues pruned to eliminate duplicates Z: 12 15.263 2.099 0.408 0.835 0.818 0.636 CB 1.426 12 residues pruned to eliminate duplicates Z: 13 29.648 2.122 0.922 0.847 0.917 0.833 CB 1.700 13 residues pruned to eliminate duplicates Z: 12 22.775 2.132 0.375 0.867 0.909 0.818 CA 1.886 12 residues pruned to eliminate duplicates 6 1.784 1.395 0.464 0.295 0.800 0.400 CB 0.614 ? Z: 7 3.396 1.684 0.045 0.811 0.667 0.167 CB 0.901 7 residues pruned to eliminate duplicates Z: 14 35.475 2.268 0.838 0.885 0.923 0.923 CA 1.847 14 residues pruned to eliminate duplicates Z: 25 29.204 2.109 0.933 0.609 0.958 0.625 CB 1.375 25 residues pruned to eliminate duplicates Z: 6 11.076 1.789 0.417 0.808 1.000 0.800 CB 1.493 6 residues pruned to eliminate duplicates Z: 13 31.990 2.290 0.898 0.875 1.000 1.000 CB 1.546 13 residues pruned to eliminate duplicates Z: 54 45.725 2.274 0.897 0.632 0.887 0.679 CB 1.451 54 residues pruned to eliminate duplicates Z: 14 14.339 2.052 0.433 0.569 0.846 0.615 CB 1.495 14 residues pruned to eliminate duplicates Z: 6 7.355 1.737 0.677 0.797 1.000 0.800 CB 0.870 6 residues pruned to eliminate duplicates Z: 15 25.661 2.061 1.179 0.894 0.929 0.643 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 13.026 2.017 0.206 0.809 1.000 0.900 CB 1.293 11 residues pruned to eliminate duplicates Z: 39 36.323 2.264 0.662 0.591 0.921 0.737 CB 1.559 39 residues pruned to eliminate duplicates Z: 12 23.093 2.170 0.566 0.914 0.909 0.818 CA 1.594 12 residues pruned to eliminate duplicates Z: 14 36.033 2.240 0.846 0.882 1.000 0.846 CA 1.748 14 residues pruned to eliminate duplicates Z: 55 40.458 2.230 0.800 0.632 0.852 0.556 CB 1.421 55 residues pruned to eliminate duplicates Z: 14 29.318 2.181 0.720 0.885 1.000 1.000 CB 1.565 14 residues pruned to eliminate duplicates Z: 17 23.435 2.219 0.551 0.703 0.938 0.688 CB 1.509 17 residues pruned to eliminate duplicates Z: 13 23.267 2.160 0.678 0.813 0.833 0.750 CB 1.694 13 residues pruned to eliminate duplicates Z: 70 49.090 2.240 0.823 0.560 0.899 0.551 CB 1.519 70 residues pruned to eliminate duplicates Z: 20 26.121 2.285 0.249 0.871 0.947 0.789 CB 1.618 20 residues pruned to eliminate duplicates Z: 63 48.202 2.296 0.801 0.596 0.903 0.597 CB 1.495 63 residues pruned to eliminate duplicates Z: 11 17.078 2.003 0.473 0.914 0.900 0.500 CB 1.438 11 residues pruned to eliminate duplicates Z: 49 44.550 2.195 1.020 0.623 0.875 0.583 CB 1.476 49 residues pruned to eliminate duplicates Z: 19 47.060 2.409 0.986 0.896 1.000 0.778 CB 1.660 19 residues pruned to eliminate duplicates Z: 42 42.515 2.310 0.908 0.594 0.878 0.707 CB 1.569 42 residues pruned to eliminate duplicates Z: 16 8.384 1.932 0.238 0.283 0.800 0.600 CB 1.445 16 residues pruned to eliminate duplicates Z: 15 27.113 2.108 1.056 0.850 0.929 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 54 48.055 2.329 0.945 0.626 0.868 0.566 CB 1.491 54 residues pruned to eliminate duplicates Z: 20 35.065 2.358 0.562 0.874 0.947 0.842 CB 1.677 20 residues pruned to eliminate duplicates Z: 8 18.681 2.293 0.698 0.629 1.000 0.714 CB 1.606 8 residues pruned to eliminate duplicates Z: 65 53.566 2.286 0.785 0.620 0.906 0.672 CB 1.617 5 residues pruned to eliminate duplicates Z: 6 3.066 1.474 0.246 0.499 0.800 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 42 34.680 2.292 0.557 0.630 0.902 0.756 CB 1.488 42 residues pruned to eliminate duplicates Z: 12 16.948 2.080 0.338 0.816 1.000 0.727 CB 1.396 12 residues pruned to eliminate duplicates Z: 53 42.632 2.220 0.838 0.573 0.885 0.577 CB 1.526 53 residues pruned to eliminate duplicates Z: 13 18.729 2.059 0.530 0.835 0.833 0.667 CB 1.543 13 residues pruned to eliminate duplicates Z: 14 13.697 1.999 0.151 0.839 1.000 0.769 CB 1.233 14 residues pruned to eliminate duplicates Z: 24 14.574 2.000 0.523 0.524 0.826 0.522 CB 1.179 24 residues pruned to eliminate duplicates Z: 12 22.386 2.167 0.544 0.906 0.818 0.545 CB 1.753 12 residues pruned to eliminate duplicates Z: 12 21.743 2.131 0.543 0.916 0.909 0.818 CA 1.549 12 residues pruned to eliminate duplicates Z: 13 11.519 1.716 0.638 0.539 0.917 0.750 C 1.242 13 residues pruned to eliminate duplicates Z: 60 46.637 2.204 0.784 0.608 0.932 0.712 CB 1.495 60 residues pruned to eliminate duplicates Z: 43 51.478 2.321 1.064 0.625 0.905 0.714 CB 1.629 43 residues pruned to eliminate duplicates Z: 12 26.001 2.118 0.858 0.924 0.909 0.636 CA 1.539 12 residues pruned to eliminate duplicates Z: 12 16.405 2.073 0.326 0.843 1.000 0.727 CB 1.340 12 residues pruned to eliminate duplicates Z: 20 19.807 2.331 0.765 0.430 0.737 0.579 CB 1.611 20 residues pruned to eliminate duplicates Z: 37 48.558 2.370 0.994 0.664 0.889 0.639 CB 1.655 37 residues pruned to eliminate duplicates Z: 20 39.361 2.310 0.967 0.887 1.000 0.579 CB 1.433 20 residues pruned to eliminate duplicates Z: 44 32.608 2.181 0.802 0.533 0.837 0.535 CB 1.464 44 residues pruned to eliminate duplicates Z: 30 29.143 2.194 0.593 0.582 0.897 0.655 CB 1.596 30 residues pruned to eliminate duplicates Z: 45 47.752 2.233 0.956 0.579 0.955 0.614 CB 1.601 45 residues pruned to eliminate duplicates Z: 18 32.826 2.466 0.292 0.940 1.000 0.941 CB 1.736 18 residues pruned to eliminate duplicates Z: 9 13.094 2.055 0.476 0.543 0.875 0.500 CA 1.672 9 residues pruned to eliminate duplicates Z: 9 18.772 2.210 0.724 0.832 0.875 0.250 CB 1.494 9 residues pruned to eliminate duplicates Z: 13 12.691 1.902 0.193 0.808 1.000 0.750 CB 1.234 13 residues pruned to eliminate duplicates Z: 60 56.511 2.303 0.899 0.607 0.932 0.593 CB 1.631 60 residues pruned to eliminate duplicates Z: 6 5.757 1.775 0.643 0.494 0.800 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 14 15.413 2.031 0.121 0.890 1.000 1.000 CB 1.351 14 residues pruned to eliminate duplicates Z: 77 45.872 2.274 0.769 0.530 0.882 0.592 CB 1.440 77 residues pruned to eliminate duplicates Z: 19 8.599 2.040 0.454 0.399 0.722 0.444 CB 1.052 19 residues pruned to eliminate duplicates Z: 10 13.436 1.949 1.259 0.641 0.778 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 61 46.926 2.259 0.672 0.620 0.950 0.650 CB 1.508 61 residues pruned to eliminate duplicates Z: 25 29.218 2.310 0.992 0.496 0.875 0.500 CB 1.488 25 residues pruned to eliminate duplicates Z: 20 29.399 2.233 0.514 0.899 0.947 0.842 CB 1.506 20 residues pruned to eliminate duplicates Z: 11 12.620 2.010 0.104 0.852 1.000 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 18 23.684 2.162 0.643 0.684 1.000 0.824 CB 1.365 18 residues pruned to eliminate duplicates Z: 14 16.606 2.026 0.179 0.864 1.000 0.923 CB 1.414 14 residues pruned to eliminate duplicates Z: 11 35.451 2.457 0.821 0.878 1.000 0.900 CB 1.819 11 residues pruned to eliminate duplicates Z: 19 18.329 2.011 0.621 0.624 0.889 0.722 CB 1.326 19 residues pruned to eliminate duplicates Z: 13 12.365 1.965 0.144 0.790 1.000 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 52 35.640 2.220 0.539 0.636 0.882 0.647 CB 1.458 52 residues pruned to eliminate duplicates Z: 23 28.389 2.217 0.857 0.612 0.864 0.591 CB 1.531 23 residues pruned to eliminate duplicates Z: 17 40.381 2.480 0.674 0.959 1.000 1.000 CB 1.666 17 residues pruned to eliminate duplicates Z: 20 24.264 2.237 0.753 0.546 0.842 0.632 CB 1.611 20 residues pruned to eliminate duplicates Z: 6 6.099 1.723 0.287 0.729 0.800 0.600 O 1.250 6 residues pruned to eliminate duplicates Z: 14 16.609 2.019 0.327 0.849 0.923 0.769 CB 1.381 14 residues pruned to eliminate duplicates Z: 13 19.217 2.109 0.454 0.881 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 13 13.794 1.935 0.271 0.766 0.917 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 20 16.488 1.992 0.500 0.591 0.947 0.684 CB 1.225 20 residues pruned to eliminate duplicates Z: 18 27.271 2.101 0.900 0.722 1.000 0.824 CB 1.356 18 residues pruned to eliminate duplicates Z: 12 24.764 2.113 0.538 0.881 1.000 0.545 CB 1.663 12 residues pruned to eliminate duplicates Z: 22 20.934 2.319 0.776 0.407 0.810 0.619 CB 1.511 22 residues pruned to eliminate duplicates Z: 50 45.252 2.315 0.811 0.579 0.918 0.755 CB 1.556 50 residues pruned to eliminate duplicates Z: 6 10.992 1.776 0.707 0.753 1.000 0.600 CA 1.294 6 1.586 1.391 -0.351 0.439 1.000 0.800 N 0.837 ? Z: 13 10.116 1.649 0.897 0.567 0.917 0.667 CB 0.954 13 residues pruned to eliminate duplicates Z: 12 15.087 2.058 0.197 0.809 1.000 0.727 CB 1.410 12 residues pruned to eliminate duplicates Z: 55 41.707 2.239 0.774 0.592 0.926 0.759 CB 1.413 32 residues pruned to eliminate duplicates Z: 21 42.661 2.391 1.246 0.710 0.900 0.700 CB 1.632 21 residues pruned to eliminate duplicates Z: 11 11.544 1.665 0.334 0.890 1.000 0.900 CB 1.182 11 residues pruned to eliminate duplicates Z: 18 14.732 2.147 0.412 0.484 0.882 0.706 CB 1.358 18 residues pruned to eliminate duplicates Z: 30 32.766 2.303 0.869 0.572 0.862 0.621 CB 1.530 30 residues pruned to eliminate duplicates Z: 19 36.316 2.285 0.698 0.740 1.000 0.833 CA 1.780 19 residues pruned to eliminate duplicates 6 1.661 1.406 0.141 0.297 0.800 0.400 CB 0.727 ? Z: 61 50.986 2.261 0.873 0.601 0.950 0.700 CB 1.486 61 residues pruned to eliminate duplicates Z: 58 40.604 2.244 0.753 0.535 0.877 0.667 CB 1.507 58 residues pruned to eliminate duplicates Z: 18 18.183 1.938 0.766 0.490 0.882 0.647 CB 1.474 18 residues pruned to eliminate duplicates Z: 28 33.786 2.148 0.741 0.562 0.963 0.741 CB 1.701 28 residues pruned to eliminate duplicates Z: 40 53.297 2.431 1.112 0.633 0.872 0.564 CB 1.684 40 residues pruned to eliminate duplicates Z: 12 15.083 2.054 0.398 0.863 0.909 0.727 CB 1.278 12 residues pruned to eliminate duplicates Z: 14 47.823 2.505 1.161 0.921 1.000 0.923 CB 1.724 14 residues pruned to eliminate duplicates 7 1.497 1.239 0.426 0.314 0.667 0.500 CA 0.637 ? Z: 14 25.880 2.139 0.717 0.879 1.000 0.769 CB 1.418 14 residues pruned to eliminate duplicates Z: 10 8.569 2.133 0.663 0.401 0.778 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 13 20.056 2.060 0.272 0.889 1.000 0.917 CB 1.590 13 residues pruned to eliminate duplicates Z: 50 44.375 2.279 0.855 0.558 0.918 0.551 CB 1.544 50 residues pruned to eliminate duplicates Z: 34 47.332 2.370 1.085 0.715 0.848 0.758 CB 1.618 34 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 16.980 1.984 0.599 0.483 0.821 0.429 CB 1.252 29 residues pruned to eliminate duplicates Z: 18 13.734 2.037 0.614 0.411 0.824 0.529 CB 1.350 18 residues pruned to eliminate duplicates Z: 15 20.013 2.065 0.411 0.764 0.929 0.714 CB 1.564 15 residues pruned to eliminate duplicates Z: 40 46.095 2.333 0.741 0.620 0.923 0.692 CB 1.758 40 residues pruned to eliminate duplicates Z: 40 42.330 2.373 0.595 0.615 0.949 0.718 CB 1.693 40 residues pruned to eliminate duplicates Z: 63 50.455 2.311 0.728 0.607 0.903 0.677 CB 1.605 63 residues pruned to eliminate duplicates Z: 61 54.646 2.347 0.711 0.630 0.933 0.600 CB 1.665 61 residues pruned to eliminate duplicates Z: 34 26.233 2.078 0.701 0.533 0.879 0.576 CB 1.423 34 residues pruned to eliminate duplicates Z: 13 31.911 2.182 0.703 0.885 1.000 0.833 CB 1.790 13 residues pruned to eliminate duplicates Z: 59 53.354 2.327 0.728 0.611 0.931 0.638 CB 1.684 59 residues pruned to eliminate duplicates Z: 41 40.830 2.357 0.632 0.601 0.925 0.650 CB 1.648 41 residues pruned to eliminate duplicates Z: 56 46.242 2.299 0.853 0.553 0.855 0.618 CB 1.627 56 residues pruned to eliminate duplicates Z: 39 49.113 2.383 0.817 0.637 0.921 0.737 CB 1.757 39 residues pruned to eliminate duplicates Z: 59 52.997 2.299 0.798 0.603 0.931 0.707 CB 1.640 59 residues pruned to eliminate duplicates Z: 64 47.323 2.284 0.689 0.590 0.889 0.667 CB 1.596 64 residues pruned to eliminate duplicates Z: 87 54.625 2.273 0.700 0.587 0.919 0.640 CB 1.527 87 residues pruned to eliminate duplicates Z: 44 42.086 2.335 0.652 0.597 0.907 0.674 CB 1.672 44 residues pruned to eliminate duplicates Z: 53 45.199 2.249 0.727 0.584 0.923 0.731 CB 1.612 53 residues pruned to eliminate duplicates Z: 76 54.779 2.267 0.839 0.578 0.907 0.640 CB 1.552 76 residues pruned to eliminate duplicates Z: 29 34.861 2.314 0.768 0.573 0.964 0.821 CB 1.556 29 residues pruned to eliminate duplicates Z: 27 32.249 2.370 0.685 0.596 0.923 0.846 CB 1.566 27 residues pruned to eliminate duplicates Z: 65 47.975 2.258 0.767 0.580 0.891 0.672 CB 1.562 65 residues pruned to eliminate duplicates Z: 58 48.050 2.329 0.736 0.585 0.912 0.667 CB 1.590 58 residues pruned to eliminate duplicates Z: 25 30.366 2.404 0.566 0.544 0.917 0.792 CB 1.720 25 residues pruned to eliminate duplicates Z: 40 39.211 2.314 0.739 0.599 0.872 0.615 CB 1.629 40 residues pruned to eliminate duplicates Z: 52 42.005 2.271 0.557 0.562 0.941 0.667 CB 1.665 52 residues pruned to eliminate duplicates Z: 34 42.680 2.321 0.730 0.645 0.939 0.788 CB 1.721 34 residues pruned to eliminate duplicates Z: 42 42.146 2.302 0.714 0.603 0.951 0.634 CB 1.590 42 residues pruned to eliminate duplicates Z: 21 36.184 2.288 1.062 0.537 0.950 0.700 CB 1.740 21 residues pruned to eliminate duplicates Z: 28 41.086 2.330 1.050 0.589 0.926 0.741 CB 1.642 28 residues pruned to eliminate duplicates Z: 37 50.845 2.367 0.907 0.650 0.917 0.722 CB 1.780 37 residues pruned to eliminate duplicates Z: 36 52.637 2.396 0.792 0.668 1.000 0.743 CB 1.774 36 residues pruned to eliminate duplicates Z: 21 36.911 2.334 0.994 0.604 0.900 0.850 CB 1.785 21 residues pruned to eliminate duplicates Z: 42 40.411 2.298 0.680 0.590 0.927 0.683 CB 1.618 42 residues pruned to eliminate duplicates Z: 57 42.441 2.249 0.743 0.575 0.857 0.589 CB 1.569 57 residues pruned to eliminate duplicates Z: 46 53.678 2.365 0.944 0.610 0.956 0.556 CB 1.641 46 residues pruned to eliminate duplicates Z: 40 45.966 2.352 0.789 0.622 0.949 0.692 CB 1.643 40 residues pruned to eliminate duplicates Z: 43 42.007 2.288 0.812 0.573 0.929 0.667 CB 1.569 43 residues pruned to eliminate duplicates Z: 125 65.971 2.302 0.834 0.561 0.871 0.589 CB 1.519 125 residues pruned to eliminate duplicates Z: 60 58.171 2.350 0.866 0.632 0.949 0.678 CB 1.607 60 residues pruned to eliminate duplicates Z: 76 53.570 2.296 0.755 0.578 0.893 0.707 CB 1.594 76 residues pruned to eliminate duplicates Z: 59 63.514 2.366 0.905 0.647 0.966 0.724 CB 1.670 59 residues pruned to eliminate duplicates Z: 45 42.799 2.302 0.754 0.600 0.886 0.705 CB 1.639 45 residues pruned to eliminate duplicates Z: 63 46.538 2.242 0.764 0.592 0.887 0.581 CB 1.542 63 residues pruned to eliminate duplicates Z: 46 50.125 2.368 0.913 0.597 0.956 0.689 CB 1.573 46 residues pruned to eliminate duplicates Z: 60 55.789 2.349 0.819 0.635 0.932 0.729 CB 1.608 60 residues pruned to eliminate duplicates Z: 50 43.700 2.280 0.768 0.568 0.939 0.694 CB 1.544 50 residues pruned to eliminate duplicates Z: 90 62.937 2.316 0.809 0.611 0.921 0.697 CB 1.556 90 residues pruned to eliminate duplicates Z: 65 51.117 2.286 0.841 0.609 0.922 0.750 CB 1.484 65 residues pruned to eliminate duplicates Z: 86 58.655 2.315 0.801 0.605 0.906 0.729 CB 1.525 76 residues pruned to eliminate duplicates Z: 15 35.609 2.145 0.863 0.867 1.000 0.786 CA 1.741 15 residues pruned to eliminate duplicates Z: 20 26.625 2.225 0.778 0.595 0.895 0.632 CB 1.577 20 residues pruned to eliminate duplicates Z: 125 64.785 2.229 0.861 0.568 0.895 0.613 CB 1.468 125 residues pruned to eliminate duplicates Z: 47 48.937 2.373 0.834 0.595 0.935 0.739 CB 1.620 47 residues pruned to eliminate duplicates Z: 50 50.658 2.338 0.943 0.598 0.918 0.796 CB 1.579 50 residues pruned to eliminate duplicates Z: 20 12.701 1.943 0.636 0.395 0.895 0.474 CB 1.145 20 residues pruned to eliminate duplicates Z: 29 25.000 2.197 0.769 0.408 0.929 0.464 CB 1.442 29 residues pruned to eliminate duplicates Z: 70 51.087 2.284 0.678 0.679 0.928 0.696 CB 1.468 57 residues pruned to eliminate duplicates Z: 6 3.480 1.985 0.626 0.168 0.800 0.200 CB 0.902 6 residues pruned to eliminate duplicates Z: 97 54.977 2.335 0.651 0.558 0.865 0.646 CB 1.590 97 residues pruned to eliminate duplicates Z: 11 10.551 2.273 0.675 0.310 0.800 0.300 CB 1.353 11 residues pruned to eliminate duplicates Z: 42 32.515 2.234 0.723 0.513 0.878 0.707 CB 1.482 42 residues pruned to eliminate duplicates Z: 47 37.497 2.352 0.730 0.539 0.870 0.674 CB 1.504 47 residues pruned to eliminate duplicates Z: 54 40.789 2.361 0.643 0.597 0.887 0.642 CB 1.484 54 residues pruned to eliminate duplicates Z: 55 36.130 2.294 0.527 0.567 0.926 0.611 CB 1.421 55 residues pruned to eliminate duplicates Z: 46 38.941 2.297 0.769 0.596 0.867 0.689 CB 1.504 46 residues pruned to eliminate duplicates Z: 46 36.408 2.326 0.676 0.576 0.867 0.711 CB 1.493 46 residues pruned to eliminate duplicates Z: 49 35.137 2.266 0.518 0.714 0.854 0.708 CB 1.422 49 residues pruned to eliminate duplicates Z: 45 43.888 2.402 0.758 0.608 0.909 0.705 CB 1.556 45 residues pruned to eliminate duplicates Z: 47 39.133 2.349 0.593 0.690 0.870 0.674 CB 1.490 47 residues pruned to eliminate duplicates Z: 46 40.754 2.355 0.616 0.680 0.867 0.689 CB 1.561 46 residues pruned to eliminate duplicates Z: 51 41.197 2.271 0.689 0.686 0.900 0.700 CB 1.423 50 residues pruned to eliminate duplicates Z: 17 45.809 2.532 0.755 0.948 1.000 1.000 CB 1.780 17 residues pruned to eliminate duplicates Z: 45 42.979 2.361 0.845 0.571 0.932 0.636 CB 1.491 45 residues pruned to eliminate duplicates Z: 61 43.371 2.275 0.795 0.607 0.850 0.650 CB 1.457 60 residues pruned to eliminate duplicates Z: 20 37.539 2.353 0.682 0.907 1.000 0.895 CB 1.546 20 residues pruned to eliminate duplicates Z: 36 45.015 2.348 0.900 0.687 0.886 0.743 CB 1.622 36 residues pruned to eliminate duplicates Z: 45 48.437 2.377 1.101 0.604 0.864 0.636 CB 1.534 45 residues pruned to eliminate duplicates Z: 35 53.656 2.409 1.154 0.684 0.912 0.735 CB 1.642 35 residues pruned to eliminate duplicates Z: 43 41.644 2.314 0.885 0.584 0.881 0.619 CB 1.542 43 residues pruned to eliminate duplicates Z: 46 42.561 2.358 0.860 0.654 0.844 0.667 CB 1.485 46 residues pruned to eliminate duplicates Z: 43 53.260 2.378 1.105 0.626 0.952 0.571 CB 1.531 43 residues pruned to eliminate duplicates Z: 59 39.902 2.229 0.916 0.555 0.862 0.569 CB 1.348 59 residues pruned to eliminate duplicates Z: 46 48.959 2.345 1.080 0.564 0.933 0.556 CB 1.508 46 residues pruned to eliminate duplicates Z: 45 47.595 2.367 0.988 0.540 0.932 0.614 CB 1.573 45 residues pruned to eliminate duplicates Z: 55 46.406 2.331 0.901 0.591 0.907 0.556 CB 1.439 55 residues pruned to eliminate duplicates Z: 37 46.842 2.320 1.064 0.651 0.917 0.611 CB 1.545 37 residues pruned to eliminate duplicates Z: 38 48.128 2.350 1.115 0.656 0.892 0.649 CB 1.545 38 residues pruned to eliminate duplicates Z: 48 48.364 2.239 0.887 0.691 0.957 0.681 CB 1.465 48 residues pruned to eliminate duplicates Z: 51 43.542 2.290 0.915 0.685 0.860 0.680 CB 1.379 51 residues pruned to eliminate duplicates Z: 39 48.085 2.400 1.047 0.682 0.868 0.737 CB 1.548 39 residues pruned to eliminate duplicates Z: 13 21.858 2.356 0.942 0.536 0.917 0.667 CB 1.453 13 residues pruned to eliminate duplicates Z: 103 68.330 2.363 0.850 0.575 0.922 0.667 CB 1.561 103 residues pruned to eliminate duplicates Z: 53 43.776 2.248 0.821 0.653 0.885 0.635 CB 1.454 53 residues pruned to eliminate duplicates Z: 49 41.016 2.231 1.035 0.564 0.875 0.583 CB 1.400 49 residues pruned to eliminate duplicates Z: 8 6.443 2.319 0.448 0.248 0.714 0.286 CB 1.357 8 residues pruned to eliminate duplicates Z: 54 39.316 2.245 0.843 0.487 0.868 0.547 CB 1.523 54 residues pruned to eliminate duplicates Z: 36 52.366 2.388 1.128 0.673 0.943 0.686 CB 1.576 36 residues pruned to eliminate duplicates Z: 37 21.359 2.051 0.493 0.542 0.806 0.611 CB 1.386 23 residues pruned to eliminate duplicates Z: 12 16.286 2.099 0.329 0.826 1.000 0.727 CB 1.327 12 residues pruned to eliminate duplicates Z: 9 15.347 2.208 0.582 0.646 1.000 0.625 CB 1.355 9 residues pruned to eliminate duplicates Z: 18 9.888 1.773 0.380 0.469 0.765 0.471 CB 1.323 18 residues pruned to eliminate duplicates Z: 78 43.242 2.231 0.686 0.547 0.883 0.610 CB 1.417 78 residues pruned to eliminate duplicates Z: 26 14.518 2.042 0.557 0.378 0.840 0.360 CB 1.239 26 residues pruned to eliminate duplicates Z: 54 45.811 2.350 0.921 0.596 0.887 0.585 CB 1.434 54 residues pruned to eliminate duplicates Z: 45 51.440 2.388 0.971 0.693 0.909 0.727 CB 1.519 45 residues pruned to eliminate duplicates Z: 40 23.512 2.163 0.527 0.453 0.872 0.538 CB 1.373 40 residues pruned to eliminate duplicates Z: 25 22.398 2.109 0.539 0.498 0.958 0.417 CB 1.473 25 residues pruned to eliminate duplicates Z: 26 22.319 2.136 0.656 0.518 0.840 0.480 CB 1.475 26 residues pruned to eliminate duplicates Z: 26 18.364 2.086 0.535 0.467 0.840 0.480 CB 1.412 26 residues pruned to eliminate duplicates Z: 17 17.507 2.065 0.731 0.450 0.875 0.625 CB 1.473 17 residues pruned to eliminate duplicates Z: 18 15.126 1.965 0.589 0.389 0.824 0.471 CB 1.605 18 residues pruned to eliminate duplicates Z: 17 14.965 2.088 0.540 0.485 0.812 0.750 CB 1.454 17 residues pruned to eliminate duplicates Z: 26 18.702 2.115 0.488 0.501 0.880 0.600 CB 1.349 17 residues pruned to eliminate duplicates Z: 6 9.106 2.033 1.093 0.292 0.800 0.400 CB 1.510 Z: 7 12.362 2.018 0.450 0.537 1.000 0.833 CB 1.662 Z: 38 23.404 2.094 0.530 0.463 0.838 0.568 CB 1.489 45 residues pruned to eliminate duplicates Z: 17 16.322 2.069 0.690 0.449 0.875 0.562 CB 1.405 17 residues pruned to eliminate duplicates Z: 30 23.109 2.182 0.497 0.478 0.931 0.655 CB 1.443 30 residues pruned to eliminate duplicates Z: 55 41.423 2.283 0.559 0.606 0.926 0.685 CB 1.547 55 residues pruned to eliminate duplicates Z: 44 41.459 2.376 0.671 0.625 0.907 0.721 CB 1.561 44 residues pruned to eliminate duplicates Z: 12 10.310 2.153 0.253 0.440 0.909 0.364 CB 1.349 12 residues pruned to eliminate duplicates Z: 11 15.833 2.322 0.498 0.367 1.000 0.500 CB 1.660 11 residues pruned to eliminate duplicates Z: 83 41.953 2.232 0.524 0.577 0.866 0.598 CB 1.460 83 residues pruned to eliminate duplicates Z: 29 31.547 2.401 0.604 0.560 0.821 0.571 CB 1.778 29 residues pruned to eliminate duplicates Z: 67 45.168 2.344 0.618 0.591 0.864 0.667 CB 1.557 68 residues pruned to eliminate duplicates Z: 6 7.582 1.904 0.605 0.561 0.800 0.400 CB 1.308 6 residues pruned to eliminate duplicates Z: 44 38.932 2.341 0.716 0.590 0.884 0.674 CB 1.535 44 residues pruned to eliminate duplicates Z: 36 36.161 2.358 0.720 0.652 0.829 0.743 CB 1.579 36 residues pruned to eliminate duplicates Z: 63 45.667 2.219 0.757 0.582 0.887 0.694 CB 1.550 63 residues pruned to eliminate duplicates Z: 42 46.683 2.438 0.734 0.597 0.927 0.732 CB 1.697 42 residues pruned to eliminate duplicates Z: 37 35.906 2.337 0.641 0.651 0.833 0.722 CB 1.627 37 residues pruned to eliminate duplicates Z: 36 40.801 2.360 0.749 0.663 0.914 0.686 CB 1.571 36 residues pruned to eliminate duplicates Z: 49 43.016 2.285 0.748 0.703 0.875 0.646 CB 1.477 49 residues pruned to eliminate duplicates Z: 71 49.172 2.261 0.785 0.561 0.886 0.657 CB 1.550 71 residues pruned to eliminate duplicates Z: 49 48.491 2.294 0.943 0.696 0.875 0.604 CB 1.500 49 residues pruned to eliminate duplicates Z: 59 48.164 2.309 0.924 0.626 0.862 0.621 CB 1.467 59 residues pruned to eliminate duplicates Z: 66 43.494 2.218 0.762 0.606 0.846 0.600 CB 1.474 66 residues pruned to eliminate duplicates Z: 48 40.543 2.302 0.839 0.566 0.894 0.553 CB 1.466 48 residues pruned to eliminate duplicates Z: 28 49.748 2.357 1.122 0.745 0.926 0.778 CB 1.661 28 residues pruned to eliminate duplicates Z: 37 50.783 2.368 1.062 0.644 0.917 0.750 CB 1.654 37 residues pruned to eliminate duplicates Z: 44 49.254 2.401 1.099 0.589 0.860 0.674 CB 1.590 44 residues pruned to eliminate duplicates Z: 71 46.495 2.234 0.787 0.546 0.886 0.629 CB 1.502 71 residues pruned to eliminate duplicates Z: 61 45.345 2.292 0.819 0.561 0.850 0.600 CB 1.557 61 residues pruned to eliminate duplicates Z: 47 42.457 2.194 0.932 0.623 0.891 0.630 CB 1.476 47 residues pruned to eliminate duplicates Z: 55 43.614 2.281 0.851 0.548 0.870 0.593 CB 1.540 55 residues pruned to eliminate duplicates Z: 54 46.128 2.359 0.925 0.620 0.849 0.528 CB 1.468 54 residues pruned to eliminate duplicates Z: 45 41.457 2.248 0.935 0.601 0.864 0.591 CB 1.512 45 residues pruned to eliminate duplicates Z: 47 46.007 2.315 0.891 0.641 0.891 0.652 CB 1.524 47 residues pruned to eliminate duplicates Z: 74 50.902 2.282 0.780 0.572 0.890 0.589 CB 1.536 74 residues pruned to eliminate duplicates Z: 50 45.867 2.289 0.832 0.698 0.878 0.653 CB 1.486 50 residues pruned to eliminate duplicates Z: 59 44.327 2.246 0.835 0.647 0.879 0.586 CB 1.401 59 residues pruned to eliminate duplicates Z: 92 48.705 2.214 0.712 0.577 0.857 0.527 CB 1.459 92 residues pruned to eliminate duplicates Z: 45 48.248 2.408 0.905 0.700 0.864 0.591 CB 1.529 45 residues pruned to eliminate duplicates Z: 122 58.107 2.220 0.727 0.594 0.893 0.595 CB 1.411 122 residues pruned to eliminate duplicates Z: 60 48.606 2.241 0.875 0.580 0.898 0.661 CB 1.551 60 residues pruned to eliminate duplicates Z: 69 44.011 2.236 0.825 0.539 0.868 0.500 CB 1.450 69 residues pruned to eliminate duplicates Z: 91 50.836 2.219 0.694 0.591 0.911 0.667 CB 1.435 91 residues pruned to eliminate duplicates Z: 21 14.233 1.947 0.394 0.629 0.900 0.550 CB 1.154 21 residues pruned to eliminate duplicates Z: 54 48.830 2.376 0.890 0.596 0.868 0.585 CB 1.570 54 residues pruned to eliminate duplicates Z: 48 44.846 2.303 0.925 0.699 0.851 0.681 CB 1.445 48 residues pruned to eliminate duplicates Z: 13 15.912 2.021 0.399 0.786 0.917 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 92 51.546 2.232 0.772 0.582 0.890 0.615 CB 1.419 92 residues pruned to eliminate duplicates Z: 49 44.180 2.289 0.777 0.680 0.917 0.729 CB 1.449 49 residues pruned to eliminate duplicates Z: 14 11.881 1.891 0.467 0.613 0.923 0.538 CB 1.156 14 residues pruned to eliminate duplicates Z: 55 45.570 2.344 0.841 0.613 0.852 0.648 CB 1.516 55 residues pruned to eliminate duplicates Z: 24 10.749 2.001 0.253 0.517 0.783 0.522 CB 1.123 24 residues pruned to eliminate duplicates Z: 64 44.525 2.249 0.772 0.617 0.857 0.587 CB 1.470 64 residues pruned to eliminate duplicates Z: 24 26.562 2.164 0.738 0.584 0.913 0.565 CB 1.487 24 residues pruned to eliminate duplicates Z: 66 52.921 2.342 0.891 0.615 0.862 0.538 CB 1.543 66 residues pruned to eliminate duplicates Z: 12 17.772 2.222 0.582 0.467 0.909 0.727 CB 1.734 12 residues pruned to eliminate duplicates Z: 65 50.544 2.338 0.892 0.580 0.859 0.562 CB 1.538 65 residues pruned to eliminate duplicates Z: 61 29.788 2.106 0.402 0.518 0.900 0.600 CB 1.422 61 residues pruned to eliminate duplicates Z: 18 15.253 2.063 0.605 0.435 0.824 0.706 CB 1.451 18 residues pruned to eliminate duplicates Z: 18 16.808 2.103 0.670 0.417 0.824 0.588 CB 1.537 18 residues pruned to eliminate duplicates Z: 68 45.443 2.292 0.785 0.559 0.836 0.522 CB 1.533 68 residues pruned to eliminate duplicates Z: 24 17.373 2.141 0.583 0.418 0.826 0.478 CB 1.409 24 residues pruned to eliminate duplicates Z: 19 15.270 2.057 0.530 0.399 0.833 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 16 23.375 2.225 0.907 0.419 0.933 0.600 CB 1.658 16 residues pruned to eliminate duplicates Z: 58 39.384 2.186 0.601 0.552 0.930 0.737 CB 1.523 58 residues pruned to eliminate duplicates Z: 48 36.853 2.125 0.905 0.520 0.894 0.638 CB 1.457 48 residues pruned to eliminate duplicates Z: 20 15.118 1.952 0.548 0.407 0.842 0.579 CB 1.502 20 residues pruned to eliminate duplicates Z: 58 39.335 2.193 0.568 0.566 0.930 0.719 CB 1.528 58 residues pruned to eliminate duplicates Z: 76 48.521 2.236 0.619 0.566 0.960 0.627 CB 1.513 76 residues pruned to eliminate duplicates Z: 74 41.783 2.176 0.607 0.551 0.904 0.685 CB 1.472 74 residues pruned to eliminate duplicates Z: 73 49.883 2.236 0.683 0.556 0.958 0.681 CB 1.543 73 residues pruned to eliminate duplicates Z: 78 43.093 2.204 0.598 0.555 0.909 0.636 CB 1.454 78 residues pruned to eliminate duplicates Z: 40 34.560 2.261 0.460 0.630 0.923 0.744 CB 1.607 40 residues pruned to eliminate duplicates Z: 57 46.128 2.258 0.672 0.629 0.946 0.786 CB 1.528 57 residues pruned to eliminate duplicates Z: 61 49.873 2.242 0.686 0.617 0.983 0.683 CB 1.551 61 residues pruned to eliminate duplicates Z: 39 29.754 2.229 0.375 0.607 0.921 0.789 CB 1.545 39 residues pruned to eliminate duplicates Z: 60 48.301 2.285 0.622 0.606 0.983 0.695 CB 1.560 60 residues pruned to eliminate duplicates Z: 60 50.633 2.297 0.698 0.614 0.966 0.695 CB 1.570 60 residues pruned to eliminate duplicates Z: 38 35.550 2.252 0.463 0.658 0.973 0.784 CB 1.575 36 residues pruned to eliminate duplicates Z: 13 16.127 2.194 0.120 0.916 1.000 1.000 CB 1.338 13 residues pruned to eliminate duplicates Z: 42 38.812 2.250 0.585 0.631 0.927 0.805 CB 1.621 42 residues pruned to eliminate duplicates Z: 60 51.186 2.273 0.749 0.639 0.949 0.746 CB 1.551 60 residues pruned to eliminate duplicates Z: 38 39.967 2.273 0.654 0.632 0.946 0.784 CB 1.632 38 residues pruned to eliminate duplicates Z: 41 40.941 2.280 0.659 0.619 0.950 0.750 CB 1.609 41 residues pruned to eliminate duplicates Z: 39 39.047 2.288 0.596 0.606 0.947 0.684 CB 1.654 39 residues pruned to eliminate duplicates Z: 40 40.100 2.265 0.597 0.636 0.974 0.692 CB 1.604 40 residues pruned to eliminate duplicates Z: 41 33.840 2.250 0.503 0.606 0.900 0.725 CB 1.590 41 residues pruned to eliminate duplicates Z: 37 42.104 2.298 0.677 0.649 0.944 0.750 CB 1.679 37 residues pruned to eliminate duplicates Z: 60 52.579 2.271 0.797 0.628 0.966 0.712 CB 1.539 60 residues pruned to eliminate duplicates Z: 23 37.670 2.349 0.661 0.648 1.000 0.773 CB 1.793 23 residues pruned to eliminate duplicates Z: 41 42.660 2.245 0.737 0.614 0.975 0.725 CB 1.593 41 residues pruned to eliminate duplicates Z: 39 38.284 2.211 0.669 0.605 0.974 0.763 CB 1.564 39 residues pruned to eliminate duplicates Z: 41 37.228 2.275 0.541 0.621 0.950 0.750 CB 1.577 41 residues pruned to eliminate duplicates Z: 25 40.674 2.335 0.863 0.597 1.000 0.792 CB 1.741 25 residues pruned to eliminate duplicates Z: 61 52.650 2.270 0.797 0.621 0.950 0.733 CB 1.565 61 residues pruned to eliminate duplicates Z: 59 51.463 2.282 0.828 0.647 0.931 0.672 CB 1.517 59 residues pruned to eliminate duplicates Z: 62 46.238 2.235 0.750 0.600 0.918 0.705 CB 1.498 62 residues pruned to eliminate duplicates Z: 41 37.352 2.271 0.629 0.637 0.900 0.700 CB 1.560 41 residues pruned to eliminate duplicates Z: 42 39.808 2.263 0.686 0.616 0.927 0.732 CB 1.574 42 residues pruned to eliminate duplicates Z: 60 48.958 2.255 0.729 0.622 0.966 0.644 CB 1.509 60 residues pruned to eliminate duplicates Z: 37 42.910 2.287 0.733 0.645 0.972 0.750 CB 1.620 37 residues pruned to eliminate duplicates Z: 38 45.654 2.270 0.803 0.648 0.973 0.811 CB 1.641 38 residues pruned to eliminate duplicates Z: 37 48.123 2.312 0.843 0.660 0.972 0.778 CB 1.668 37 residues pruned to eliminate duplicates Z: 38 43.177 2.272 0.776 0.635 0.946 0.784 CB 1.639 38 residues pruned to eliminate duplicates Z: 36 45.117 2.302 0.714 0.678 1.000 0.771 CB 1.641 36 residues pruned to eliminate duplicates Z: 61 55.065 2.269 0.885 0.626 0.967 0.767 CB 1.527 61 residues pruned to eliminate duplicates Z: 61 47.532 2.256 0.785 0.601 0.917 0.650 CB 1.509 61 residues pruned to eliminate duplicates Z: 47 49.185 2.299 0.932 0.592 0.957 0.674 CB 1.563 47 residues pruned to eliminate duplicates Z: 60 59.179 2.296 0.931 0.640 0.983 0.746 CB 1.551 60 residues pruned to eliminate duplicates Z: 61 55.188 2.272 0.886 0.624 0.967 0.767 CB 1.531 62 residues pruned to eliminate duplicates Z: 15 34.271 2.310 1.167 0.778 1.000 0.643 CB 1.433 15 residues pruned to eliminate duplicates Z: 17 26.092 2.041 0.898 0.777 1.000 0.375 CB 1.319 17 residues pruned to eliminate duplicates Z: 26 32.333 2.205 0.889 0.574 1.000 0.600 CB 1.446 26 residues pruned to eliminate duplicates Z: 27 28.489 2.099 0.854 0.583 0.923 0.615 CB 1.437 27 residues pruned to eliminate duplicates Z: 25 29.675 2.182 0.912 0.605 1.000 0.708 CB 1.314 25 residues pruned to eliminate duplicates Z: 19 22.453 2.092 0.834 0.639 0.944 0.722 CB 1.283 19 residues pruned to eliminate duplicates Z: 18 25.199 2.146 0.849 0.685 0.941 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 17 31.568 2.225 1.006 0.731 1.000 0.688 CB 1.437 17 residues pruned to eliminate duplicates Z: 57 49.650 2.274 0.801 0.563 0.946 0.696 CB 1.610 57 residues pruned to eliminate duplicates Z: 15 29.508 2.074 1.023 0.877 1.000 0.714 CB 1.365 15 residues pruned to eliminate duplicates Z: 24 32.454 2.195 1.019 0.582 1.000 0.609 CB 1.412 24 residues pruned to eliminate duplicates Z: 58 51.045 2.269 0.821 0.610 0.947 0.702 CB 1.556 58 residues pruned to eliminate duplicates Z: 29 26.384 2.122 0.828 0.549 0.964 0.500 CB 1.271 29 residues pruned to eliminate duplicates Z: 17 28.948 2.295 0.812 0.684 1.000 0.875 CB 1.470 15 residues pruned to eliminate duplicates Z: 17 23.379 2.131 0.901 0.712 0.938 0.688 CB 1.270 17 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 126 B: 133 CC for partial structure against native data = 41.56 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.427, Connect. = 0.759 for dens.mod. cycle 1 = 0.307, Contrast = 0.487, Connect. = 0.783 for dens.mod. cycle 2 = 0.308, Contrast = 0.620, Connect. = 0.819 for dens.mod. cycle 3 = 0.307, Contrast = 0.623, Connect. = 0.820 for dens.mod. cycle 4 = 0.308, Contrast = 0.640, Connect. = 0.822 for dens.mod. cycle 5 = 0.307, Contrast = 0.643, Connect. = 0.824 for dens.mod. cycle 6 = 0.308, Contrast = 0.651, Connect. = 0.825 for dens.mod. cycle 7 = 0.307, Contrast = 0.652, Connect. = 0.826 for dens.mod. cycle 8 = 0.308, Contrast = 0.657, Connect. = 0.827 for dens.mod. cycle 9 = 0.307, Contrast = 0.658, Connect. = 0.827 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.33 - 2.64 - 2.31 - 2.10 - 1.95 - 1.83 - 1.74 - 1.66 - 1.57 - 1.45 0.718 0.740 0.750 0.760 0.733 0.725 0.728 0.704 0.630 0.495 0.902 0.906 0.900 0.911 0.889 0.876 0.877 0.853 0.765 0.611 N 4064 4096 4084 4006 4061 4236 3980 4210 3910 3973 Estimated mean FOM = 0.699 Pseudo-free CC = 70.62 % Best trace (cycle 3 with CC 41.60%) was saved as ./2pr7-1.4-parrot-hancs/2pr7-1.4-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 2.5 - FFTs and peak-searches 14.2 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1190.3 - Tripeptide search 5377.8 - Chain tracing 0.0 - NCS analysis 12.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:25:27 Total time: 6598.29 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 110.49 Used memory is bytes: 12840184