++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:15:52 on 15 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: ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.ins Phases from ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phi Native data from ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.hkl Listing output to ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.lst Phases output to ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phs Poly-Ala trace output to ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 34433 Reflections read from file ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.phi 34433 Reflections read from file ./2ig6-1.8-parrot-noncs/2ig6-1.8-parrot-noncs.hkl 34433 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000326h^2 +0.000129k^2 -0.000101l^2 +0.000000kl +0.000000hl +0.000000hk 616 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 45 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.728 = 0.300, Contrast = 0.356, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.749, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.770, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.780, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.790, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1447 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 34.955 2.143 0.784 0.620 0.939 0.697 CB 1.513 B: 31 34.153 2.042 1.014 0.779 0.900 0.533 CB 1.317 C: 74 47.832 2.156 0.980 0.561 0.877 0.575 CB 1.409 34 residues pruned to eliminate duplicates D: 32 35.928 2.008 0.992 0.787 0.968 0.548 CB 1.295 31 residues pruned to eliminate duplicates E: 20 31.531 2.108 0.965 0.871 1.000 0.684 CB 1.274 F: 31 37.487 1.994 1.112 0.779 0.933 0.700 CB 1.361 32 residues pruned to eliminate duplicates G: 61 46.242 2.282 0.784 0.556 0.900 0.650 CB 1.543 H: 59 35.976 2.104 0.698 0.528 0.879 0.552 CB 1.462 24 residues pruned to eliminate duplicates I: 73 60.460 2.295 0.955 0.631 0.944 0.653 CB 1.487 47 residues pruned to eliminate duplicates J: 13 19.909 2.120 1.454 0.409 0.833 0.750 CB 1.458 K: 18 18.849 2.103 1.213 0.287 0.824 0.588 CB 1.515 13 residues pruned to eliminate duplicates L: 41 41.341 2.236 1.105 0.500 0.900 0.625 CB 1.543 41 residues pruned to eliminate duplicates M: 11 18.362 2.007 1.198 0.563 0.900 0.700 CB 1.376 N: 60 51.895 2.265 0.968 0.587 0.915 0.661 CB 1.523 60 residues pruned to eliminate duplicates O: 14 36.203 2.357 0.909 0.947 1.000 0.846 CB 1.542 14 residues pruned to eliminate duplicates P: 10 21.671 2.063 0.694 0.837 1.000 0.556 CB 1.546 10 residues pruned to eliminate duplicates Q: 16 36.528 2.246 1.280 0.877 1.000 0.800 CB 1.338 16 residues pruned to eliminate duplicates R: 12 21.779 2.109 0.481 0.921 0.909 0.727 CB 1.627 12 residues pruned to eliminate duplicates S: 32 18.360 1.935 0.948 0.386 0.839 0.387 CB 1.177 50 residues pruned to eliminate duplicates T: 20 18.140 2.025 1.075 0.484 0.842 0.421 CB 1.196 20 residues pruned to eliminate duplicates U: 18 27.137 2.030 0.647 0.952 1.000 0.824 CB 1.356 18 residues pruned to eliminate duplicates V: 39 40.898 2.245 0.906 0.671 0.947 0.658 CB 1.398 39 residues pruned to eliminate duplicates W: 11 26.957 2.275 1.116 0.816 0.900 0.700 CB 1.496 11 residues pruned to eliminate duplicates X: 21 29.271 1.964 0.873 0.916 1.000 0.700 CB 1.257 21 residues pruned to eliminate duplicates Y: 10 17.358 2.070 0.772 0.799 0.889 0.778 CB 1.365 Z: 12 20.385 2.098 0.239 0.910 1.000 0.818 CA 1.676 12 residues pruned to eliminate duplicates Z: 28 26.631 2.210 0.559 0.618 0.852 0.556 CB 1.562 28 residues pruned to eliminate duplicates Z: 30 40.661 2.198 1.046 0.797 0.966 0.690 CB 1.341 30 residues pruned to eliminate duplicates Z: 21 27.818 1.950 0.782 0.911 1.000 0.650 CB 1.269 21 residues pruned to eliminate duplicates Z: 12 20.413 2.074 0.350 0.907 1.000 1.000 CA 1.563 12 residues pruned to eliminate duplicates Z: 77 50.935 2.167 0.964 0.564 0.908 0.566 CB 1.421 80 residues pruned to eliminate duplicates Z: 20 31.616 2.158 0.778 0.872 1.000 0.737 CB 1.378 20 residues pruned to eliminate duplicates Z: 10 30.870 2.144 1.348 0.902 1.000 0.889 CB 1.458 10 residues pruned to eliminate duplicates Z: 11 18.964 2.122 0.676 0.797 0.900 0.800 CB 1.445 21 residues pruned to eliminate duplicates Z: 21 29.455 1.932 0.906 0.910 1.000 0.750 CB 1.269 21 residues pruned to eliminate duplicates Z: 14 39.556 2.360 1.074 0.937 1.000 0.923 CB 1.560 14 residues pruned to eliminate duplicates Z: 47 33.509 2.105 0.889 0.505 0.848 0.587 CB 1.459 47 residues pruned to eliminate duplicates Z: 11 22.240 2.169 0.336 0.918 1.000 0.900 CB 1.711 11 residues pruned to eliminate duplicates Z: 103 71.406 2.292 0.971 0.597 0.951 0.569 CB 1.500 78 residues pruned to eliminate duplicates Z: 10 30.019 2.213 1.108 0.902 1.000 0.889 CB 1.530 10 residues pruned to eliminate duplicates Z: 7 8.527 2.153 0.310 0.589 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 12 20.886 2.181 0.991 0.478 0.909 0.818 CB 1.632 14 residues pruned to eliminate duplicates Z: 51 55.364 2.367 1.120 0.624 0.900 0.760 CB 1.543 51 residues pruned to eliminate duplicates Z: 12 19.488 1.965 0.810 0.800 0.909 0.818 CA 1.399 12 residues pruned to eliminate duplicates Z: 17 39.848 2.245 1.331 0.866 1.000 0.750 CB 1.393 17 residues pruned to eliminate duplicates Z: 68 51.026 2.177 0.970 0.580 0.910 0.627 CB 1.478 68 residues pruned to eliminate duplicates Z: 41 42.093 2.048 1.004 0.724 0.950 0.750 CB 1.394 40 residues pruned to eliminate duplicates Z: 20 19.045 2.202 0.724 0.419 0.842 0.579 CB 1.487 20 residues pruned to eliminate duplicates Z: 11 23.739 2.143 1.361 0.827 0.800 0.800 CB 1.398 11 residues pruned to eliminate duplicates Z: 11 6.462 1.881 0.900 0.376 0.800 0.600 CB 0.816 Z: 10 21.485 2.124 0.610 0.842 1.000 0.889 CA 1.560 10 residues pruned to eliminate duplicates Z: 54 45.792 2.225 0.998 0.557 0.868 0.623 CB 1.543 54 residues pruned to eliminate duplicates Z: 14 20.153 1.984 0.876 0.584 0.923 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 11 11.002 1.783 1.256 0.421 0.800 0.400 CB 1.173 Z: 43 30.141 2.035 0.758 0.508 0.905 0.571 CB 1.426 43 residues pruned to eliminate duplicates Z: 15 15.073 2.112 0.448 0.522 0.857 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 25 23.496 2.138 0.935 0.412 0.875 0.458 CB 1.452 25 residues pruned to eliminate duplicates Z: 74 53.999 2.270 0.934 0.543 0.918 0.630 CB 1.505 74 residues pruned to eliminate duplicates Z: 67 47.384 2.194 0.850 0.591 0.894 0.621 CB 1.474 67 residues pruned to eliminate duplicates Z: 20 28.686 1.962 0.999 0.928 0.947 0.316 CB 1.241 20 residues pruned to eliminate duplicates Z: 65 49.501 2.296 0.903 0.513 0.906 0.609 CB 1.543 65 residues pruned to eliminate duplicates Z: 58 50.103 2.328 0.941 0.496 0.912 0.579 CB 1.616 58 residues pruned to eliminate duplicates Z: 22 30.768 1.865 0.935 0.907 1.000 0.714 CB 1.322 22 residues pruned to eliminate duplicates Z: 11 22.330 2.051 0.767 0.816 1.000 0.800 CB 1.481 11 residues pruned to eliminate duplicates Z: 13 34.119 2.376 0.825 0.937 1.000 0.917 CB 1.580 13 residues pruned to eliminate duplicates Z: 64 47.549 2.225 0.921 0.545 0.889 0.651 CB 1.509 64 residues pruned to eliminate duplicates Z: 14 18.952 1.819 0.588 0.822 1.000 0.692 CA 1.377 14 residues pruned to eliminate duplicates Z: 11 18.821 2.032 0.348 0.928 1.000 0.800 CB 1.522 11 residues pruned to eliminate duplicates Z: 55 50.471 2.301 0.992 0.550 0.907 0.611 CB 1.573 55 residues pruned to eliminate duplicates Z: 19 19.349 2.178 0.886 0.405 0.833 0.556 CB 1.473 19 residues pruned to eliminate duplicates Z: 12 21.719 2.041 0.390 0.892 1.000 1.000 CA 1.658 Z: 47 39.908 2.250 0.989 0.526 0.870 0.652 CB 1.474 47 residues pruned to eliminate duplicates Z: 84 49.943 2.197 0.884 0.533 0.843 0.614 CB 1.521 84 residues pruned to eliminate duplicates Z: 68 51.005 2.182 1.049 0.569 0.925 0.567 CB 1.409 68 residues pruned to eliminate duplicates Z: 58 47.918 2.303 0.954 0.531 0.912 0.614 CB 1.499 58 residues pruned to eliminate duplicates Z: 34 45.173 2.319 1.255 0.568 0.939 0.667 CB 1.500 34 residues pruned to eliminate duplicates Z: 17 19.976 2.069 0.528 0.803 0.875 0.562 CB 1.386 29 residues pruned to eliminate duplicates Z: 10 24.902 2.161 0.860 0.907 1.000 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 26 29.986 2.320 0.920 0.454 0.840 0.480 CB 1.679 26 residues pruned to eliminate duplicates Z: 12 19.186 1.935 0.517 0.875 1.000 0.818 CA 1.433 12 residues pruned to eliminate duplicates Z: 20 25.938 1.948 0.783 0.914 0.947 0.684 CB 1.279 20 residues pruned to eliminate duplicates Z: 16 16.441 1.962 0.885 0.469 0.867 0.467 CB 1.368 Z: 53 36.980 2.023 0.880 0.624 0.865 0.577 CB 1.387 53 residues pruned to eliminate duplicates Z: 9 10.392 1.684 0.849 0.611 0.875 0.625 CB 1.214 Z: 30 36.803 2.150 0.915 0.772 0.931 0.759 CB 1.402 30 residues pruned to eliminate duplicates Z: 81 51.530 2.176 0.977 0.586 0.887 0.663 CB 1.390 81 residues pruned to eliminate duplicates Z: 62 43.317 2.215 0.926 0.581 0.836 0.656 CB 1.439 62 residues pruned to eliminate duplicates Z: 11 12.744 2.227 0.648 0.390 0.800 0.500 CB 1.544 11 residues pruned to eliminate duplicates Z: 34 24.849 2.002 0.739 0.479 0.909 0.667 CB 1.397 34 residues pruned to eliminate duplicates Z: 15 19.211 1.900 0.773 0.623 1.000 0.714 CB 1.357 15 residues pruned to eliminate duplicates Z: 21 26.703 1.964 0.659 0.923 1.000 0.850 CB 1.288 21 residues pruned to eliminate duplicates Z: 52 41.889 2.081 0.873 0.645 0.941 0.608 CB 1.397 52 residues pruned to eliminate duplicates Z: 49 40.234 2.238 1.039 0.524 0.854 0.708 CB 1.454 49 residues pruned to eliminate duplicates Z: 7 3.025 1.767 -0.003 0.436 0.667 0.333 CB 1.123 Z: 12 16.065 1.871 0.685 0.621 1.000 1.000 CB 1.370 12 residues pruned to eliminate duplicates Z: 87 46.476 2.098 0.924 0.521 0.860 0.547 CB 1.413 87 residues pruned to eliminate duplicates Z: 21 28.841 1.945 0.886 0.901 1.000 0.600 CB 1.255 21 residues pruned to eliminate duplicates Z: 23 16.045 1.912 0.825 0.447 0.818 0.455 CB 1.266 Z: 37 30.596 2.021 0.764 0.605 0.917 0.639 CB 1.412 37 residues pruned to eliminate duplicates Z: 78 50.117 2.111 1.050 0.556 0.909 0.571 CB 1.375 78 residues pruned to eliminate duplicates Z: 66 47.779 2.179 0.921 0.582 0.923 0.631 CB 1.418 66 residues pruned to eliminate duplicates Z: 33 28.891 2.053 0.576 0.655 0.938 0.656 CB 1.457 33 residues pruned to eliminate duplicates Z: 23 16.181 1.947 0.902 0.480 0.909 0.545 CB 1.046 23 residues pruned to eliminate duplicates Z: 20 24.253 1.962 0.571 0.890 1.000 0.895 CB 1.298 20 residues pruned to eliminate duplicates Z: 7 10.929 1.935 0.614 0.814 0.833 0.500 CB 1.305 7 residues pruned to eliminate duplicates Z: 12 16.070 1.931 0.199 0.905 1.000 0.727 CA 1.490 12 residues pruned to eliminate duplicates Z: 23 29.362 2.270 1.057 0.534 0.818 0.591 CB 1.585 23 residues pruned to eliminate duplicates Z: 8 7.494 1.668 0.720 0.470 0.714 0.571 CB 1.424 Z: 52 45.502 2.100 1.009 0.645 0.941 0.667 CB 1.401 52 residues pruned to eliminate duplicates Z: 46 44.356 2.289 0.880 0.547 0.978 0.600 CB 1.500 46 residues pruned to eliminate duplicates Z: 8 8.720 1.609 0.552 0.736 0.857 0.857 CB 1.246 8 residues pruned to eliminate duplicates Z: 8 11.036 1.631 0.897 0.678 0.857 0.714 CA 1.335 8 residues pruned to eliminate duplicates Z: 22 24.006 1.815 0.908 0.909 1.000 0.429 CB 1.074 22 residues pruned to eliminate duplicates Z: 64 50.130 2.305 0.949 0.508 0.905 0.635 CB 1.542 64 residues pruned to eliminate duplicates Z: 6 8.710 1.660 0.821 0.665 0.800 0.800 CA 1.382 8 residues pruned to eliminate duplicates Z: 7 6.162 1.765 0.097 0.831 1.000 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 23 27.737 2.225 1.042 0.461 0.864 0.545 CB 1.568 23 residues pruned to eliminate duplicates Z: 13 16.650 1.841 0.568 0.877 0.917 0.667 CB 1.319 13 residues pruned to eliminate duplicates Z: 84 56.178 2.215 0.985 0.562 0.892 0.651 CB 1.481 84 residues pruned to eliminate duplicates Z: 83 53.337 2.127 0.971 0.565 0.963 0.610 CB 1.370 81 residues pruned to eliminate duplicates Z: 11 30.601 2.106 1.255 0.869 1.000 0.800 CA 1.488 11 residues pruned to eliminate duplicates Z: 21 28.148 1.943 0.800 0.900 1.000 0.700 CB 1.286 21 residues pruned to eliminate duplicates Z: 8 6.854 1.445 0.782 0.516 0.857 0.714 CB 1.156 7 residues pruned to eliminate duplicates Z: 6 7.691 1.908 0.715 0.688 0.800 0.800 CB 1.106 Z: 6 9.472 1.893 1.461 0.759 1.000 0.800 CB 0.722 6 residues pruned to eliminate duplicates Z: 6 2.777 1.817 -0.090 0.682 0.600 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 12 6.829 1.726 0.449 0.540 0.727 0.455 CB 1.088 Z: 9 12.909 2.078 0.893 0.623 0.750 0.750 CB 1.378 9 residues pruned to eliminate duplicates Z: 7 4.729 1.690 0.244 0.847 0.667 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 35 19.960 2.085 0.823 0.425 0.794 0.559 CB 1.226 35 residues pruned to eliminate duplicates Z: 13 13.863 1.819 0.125 0.891 1.000 0.750 CA 1.406 13 residues pruned to eliminate duplicates Z: 10 7.879 1.572 0.530 0.606 0.778 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 12 22.913 2.082 0.857 0.907 0.909 0.727 CB 1.398 12 residues pruned to eliminate duplicates Z: 9 3.667 1.606 0.176 0.310 0.750 0.375 CA 1.129 7 residues pruned to eliminate duplicates Z: 68 40.939 2.172 0.802 0.556 0.866 0.597 CB 1.397 68 residues pruned to eliminate duplicates Z: 24 39.722 2.351 1.017 0.571 1.000 0.696 CB 1.631 24 residues pruned to eliminate duplicates Z: 65 53.950 2.274 1.078 0.541 0.938 0.609 CB 1.463 65 residues pruned to eliminate duplicates Z: 35 14.805 1.835 0.728 0.366 0.735 0.529 CB 1.258 37 residues pruned to eliminate duplicates Z: 40 33.898 2.114 0.953 0.516 0.923 0.615 CB 1.401 40 residues pruned to eliminate duplicates Z: 7 14.305 1.875 1.538 0.806 1.000 0.833 CB 0.940 16 residues pruned to eliminate duplicates Z: 116 55.874 2.074 0.880 0.584 0.887 0.496 CB 1.389 116 residues pruned to eliminate duplicates Z: 26 19.050 2.040 0.835 0.412 0.840 0.480 CB 1.328 26 residues pruned to eliminate duplicates Z: 40 42.561 2.090 0.946 0.728 0.949 0.590 CB 1.438 40 residues pruned to eliminate duplicates Z: 24 31.493 2.147 1.057 0.523 0.957 0.609 CB 1.519 24 residues pruned to eliminate duplicates Z: 11 18.832 1.997 1.272 0.567 0.900 0.700 CA 1.367 11 residues pruned to eliminate duplicates Z: 26 24.823 2.168 0.839 0.482 0.880 0.520 CB 1.441 26 residues pruned to eliminate duplicates Z: 8 5.954 1.554 0.545 0.454 0.857 0.571 CA 1.146 8 residues pruned to eliminate duplicates Z: 21 12.196 1.825 0.969 0.387 0.800 0.600 CB 1.070 26 residues pruned to eliminate duplicates Z: 27 18.367 1.991 0.450 0.622 0.846 0.615 CB 1.314 27 residues pruned to eliminate duplicates Z: 7 11.636 1.795 0.774 0.770 0.833 0.667 CB 1.410 8 residues pruned to eliminate duplicates Z: 11 24.267 2.087 0.647 0.930 1.000 0.700 CB 1.561 11 residues pruned to eliminate duplicates Z: 20 22.984 1.928 0.499 0.917 1.000 0.947 CB 1.287 20 residues pruned to eliminate duplicates Z: 12 17.752 1.955 0.241 0.926 1.000 0.909 CA 1.547 12 residues pruned to eliminate duplicates Z: 21 24.585 1.922 0.533 0.900 1.000 0.900 CB 1.333 21 residues pruned to eliminate duplicates Z: 26 47.930 2.329 1.375 0.560 1.000 0.800 CB 1.635 26 residues pruned to eliminate duplicates Z: 8 8.786 1.727 0.577 0.545 0.857 0.714 CA 1.361 8 residues pruned to eliminate duplicates Z: 21 24.529 2.053 0.902 0.825 0.900 0.550 CB 1.178 21 residues pruned to eliminate duplicates Z: 19 22.314 1.956 0.543 0.902 0.944 0.889 CB 1.316 19 residues pruned to eliminate duplicates Z: 63 39.235 2.151 0.691 0.562 0.871 0.597 CB 1.480 63 residues pruned to eliminate duplicates Z: 6 2.147 1.495 0.111 0.293 0.600 0.400 C 1.214 6 residues pruned to eliminate duplicates Z: 6 9.528 1.658 0.830 0.739 1.000 1.000 CB 1.134 Z: 9 14.565 2.079 1.303 0.515 0.750 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 19 23.109 1.958 0.557 0.763 0.944 0.500 CB 1.498 19 residues pruned to eliminate duplicates Z: 18 14.664 1.946 1.010 0.477 0.824 0.529 CB 1.130 18 residues pruned to eliminate duplicates Z: 25 19.133 2.015 0.990 0.396 0.833 0.500 CB 1.304 25 residues pruned to eliminate duplicates Z: 39 52.666 2.282 1.331 0.605 0.921 0.684 CB 1.579 39 residues pruned to eliminate duplicates Z: 18 27.568 2.028 0.755 0.953 1.000 0.941 CB 1.293 18 residues pruned to eliminate duplicates Z: 52 44.156 2.173 1.022 0.561 0.941 0.667 CB 1.410 52 residues pruned to eliminate duplicates Z: 26 23.081 2.036 0.617 0.640 0.880 0.600 CB 1.398 26 residues pruned to eliminate duplicates Z: 9 13.578 1.819 1.542 0.642 0.875 0.750 CB 1.039 9 residues pruned to eliminate duplicates Z: 8 19.873 2.207 1.365 0.576 1.000 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 15 31.129 2.202 0.731 0.912 1.000 1.000 CB 1.545 15 residues pruned to eliminate duplicates Z: 31 36.433 2.088 0.944 0.654 0.967 0.733 CB 1.469 31 residues pruned to eliminate duplicates Z: 12 21.889 2.083 1.077 0.679 0.909 0.909 CB 1.424 12 residues pruned to eliminate duplicates Z: 8 12.454 1.656 0.727 0.731 1.000 0.714 CB 1.337 8 residues pruned to eliminate duplicates Z: 41 38.502 2.114 1.040 0.528 0.975 0.600 CB 1.409 41 residues pruned to eliminate duplicates Z: 9 15.340 2.158 1.069 0.508 0.875 0.750 CB 1.378 9 residues pruned to eliminate duplicates Z: 21 32.379 2.105 1.013 0.839 1.000 0.800 CB 1.276 21 residues pruned to eliminate duplicates Z: 31 39.226 2.139 1.265 0.755 0.900 0.667 CB 1.309 31 residues pruned to eliminate duplicates Z: 28 33.729 1.981 0.999 0.787 0.963 0.593 CB 1.322 28 residues pruned to eliminate duplicates Z: 16 14.197 1.926 0.980 0.446 0.733 0.600 CB 1.386 16 residues pruned to eliminate duplicates Z: 6 3.360 2.000 0.299 0.705 0.800 0.600 CB 0.600 Z: 18 23.431 2.086 0.856 0.519 0.882 0.706 CB 1.633 18 residues pruned to eliminate duplicates Z: 7 6.782 1.476 1.072 0.387 0.833 0.833 CB 1.225 Z: 8 3.891 1.681 1.131 0.308 0.571 0.429 CB 0.889 8 residues pruned to eliminate duplicates Z: 12 20.839 2.193 1.085 0.512 0.909 0.727 CB 1.494 12 residues pruned to eliminate duplicates Z: 22 22.422 1.877 0.698 0.883 0.952 0.810 CB 1.166 22 residues pruned to eliminate duplicates Z: 7 12.013 1.721 0.646 0.832 1.000 1.000 CB 1.299 7 residues pruned to eliminate duplicates Z: 43 45.881 2.338 1.170 0.542 0.857 0.619 CB 1.563 43 residues pruned to eliminate duplicates Z: 10 14.487 1.936 0.958 0.578 0.889 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 13 12.217 1.730 0.695 0.516 0.917 0.667 CB 1.291 8 residues pruned to eliminate duplicates Z: 11 13.260 2.056 0.712 0.494 1.000 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 13 13.241 1.819 0.226 0.895 0.917 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 31 34.241 2.292 0.783 0.580 0.900 0.633 CB 1.574 31 residues pruned to eliminate duplicates Z: 8 3.005 1.734 0.228 0.350 0.571 0.571 CB 1.099 Z: 12 11.559 1.986 0.811 0.337 0.909 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 68 43.074 2.160 0.842 0.558 0.866 0.582 CB 1.444 68 residues pruned to eliminate duplicates Z: 7 5.057 1.771 0.774 0.754 0.833 0.833 CB 0.629 Z: 12 27.088 2.229 1.443 0.511 1.000 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 6 8.203 1.765 0.638 0.557 1.000 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 7 4.875 1.936 0.065 0.741 0.667 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 46 30.336 2.044 0.730 0.526 0.889 0.578 CB 1.402 58 residues pruned to eliminate duplicates Z: 6 4.705 1.685 -0.120 0.751 1.000 0.600 CB 1.135 7 residues pruned to eliminate duplicates Z: 22 25.663 1.821 0.748 0.882 0.952 0.810 CA 1.337 22 residues pruned to eliminate duplicates Z: 6 7.273 1.739 1.385 0.861 1.000 1.000 CB 0.576 Z: 55 54.790 2.324 1.140 0.561 0.944 0.667 CB 1.496 55 residues pruned to eliminate duplicates Z: 40 36.247 2.131 0.973 0.524 0.974 0.641 CB 1.384 40 residues pruned to eliminate duplicates Z: 47 33.725 2.092 0.798 0.573 0.870 0.522 CB 1.417 47 residues pruned to eliminate duplicates Z: 42 26.555 2.104 0.626 0.497 0.829 0.537 CB 1.465 42 residues pruned to eliminate duplicates Z: 18 17.885 1.947 0.753 0.515 0.941 0.588 CB 1.331 18 residues pruned to eliminate duplicates Z: 10 5.488 1.597 0.042 0.539 0.778 0.444 CB 1.360 Z: 10 5.998 1.617 0.485 0.382 0.778 0.556 O 1.214 Z: 22 22.065 1.845 0.785 0.862 0.952 0.571 CB 1.127 22 residues pruned to eliminate duplicates Z: 8 8.152 1.674 0.411 0.527 1.000 0.714 CA 1.270 8 residues pruned to eliminate duplicates Z: 20 19.880 1.967 0.896 0.519 0.947 0.684 CB 1.267 20 residues pruned to eliminate duplicates Z: 66 41.207 2.173 0.662 0.556 0.892 0.554 CB 1.502 66 residues pruned to eliminate duplicates Z: 30 23.718 2.033 0.842 0.427 0.931 0.448 CB 1.363 30 residues pruned to eliminate duplicates Z: 18 27.912 2.039 0.589 0.948 1.000 0.941 CB 1.444 18 residues pruned to eliminate duplicates Z: 6 4.688 1.729 0.138 0.750 1.000 0.800 CB 0.852 Z: 20 32.182 2.154 1.021 0.859 0.947 0.684 CB 1.317 20 residues pruned to eliminate duplicates Z: 9 3.573 1.915 0.400 0.252 0.500 0.250 CB 1.252 Z: 20 20.666 1.937 0.401 0.916 0.947 0.947 CB 1.302 20 residues pruned to eliminate duplicates Z: 17 20.963 2.066 1.040 0.497 0.938 0.562 CB 1.330 17 residues pruned to eliminate duplicates Z: 20 19.741 1.857 0.623 0.795 0.842 0.579 CB 1.378 20 residues pruned to eliminate duplicates Z: 30 19.642 2.036 1.037 0.418 0.759 0.345 CB 1.263 30 residues pruned to eliminate duplicates Z: 7 4.830 1.723 0.455 0.498 0.667 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 39 31.548 2.164 0.972 0.475 0.842 0.526 CB 1.460 39 residues pruned to eliminate duplicates Z: 27 23.216 1.918 0.966 0.607 0.923 0.577 CB 1.182 27 residues pruned to eliminate duplicates Z: 8 8.303 1.691 1.150 0.387 0.714 0.571 N 1.362 8 residues pruned to eliminate duplicates Z: 15 32.391 2.167 1.024 0.926 1.000 0.643 CB 1.384 15 residues pruned to eliminate duplicates Z: 44 28.556 2.017 0.632 0.528 0.884 0.558 CB 1.457 44 residues pruned to eliminate duplicates Z: 10 3.365 1.746 -0.014 0.456 0.778 0.667 CB 0.876 10 residues pruned to eliminate duplicates Z: 6 7.764 1.717 0.706 0.763 0.800 0.600 CB 1.173 Z: 58 50.127 2.191 1.178 0.578 0.912 0.719 CB 1.415 58 residues pruned to eliminate duplicates Z: 29 39.267 2.376 1.174 0.540 0.857 0.643 CB 1.612 35 residues pruned to eliminate duplicates Z: 6 4.421 1.530 0.639 0.505 1.000 0.600 C 0.785 Z: 41 32.805 2.257 0.731 0.525 0.850 0.600 CB 1.524 41 residues pruned to eliminate duplicates Z: 11 28.496 2.086 0.979 0.919 1.000 0.800 CA 1.538 11 residues pruned to eliminate duplicates Z: 79 50.294 2.152 0.820 0.582 0.923 0.692 CB 1.456 79 residues pruned to eliminate duplicates Z: 19 13.540 2.054 0.518 0.397 0.778 0.611 CB 1.467 19 residues pruned to eliminate duplicates Z: 12 10.298 1.788 0.442 0.540 0.818 0.636 CB 1.414 11 residues pruned to eliminate duplicates Z: 13 35.518 2.390 0.922 0.943 1.000 0.917 CB 1.547 13 residues pruned to eliminate duplicates Z: 19 33.257 2.151 1.252 0.509 0.944 0.611 CB 1.699 19 residues pruned to eliminate duplicates Z: 27 10.414 1.843 0.511 0.342 0.769 0.500 CB 1.133 27 residues pruned to eliminate duplicates Z: 39 39.815 2.183 1.049 0.523 0.921 0.684 CB 1.533 39 residues pruned to eliminate duplicates Z: 9 9.719 1.648 0.714 0.591 0.875 0.750 CA 1.274 9 residues pruned to eliminate duplicates 7 1.754 1.426 0.414 0.311 0.833 0.500 CB 0.525 ? 270 residues left after pruning, divided into chains as follows: A: 132 B: 8 C: 52 D: 58 E: 20 CC for partial structure against native data = 41.22 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.511, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.766, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.773, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.780, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.782, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1578 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 326 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 86 57.548 2.248 0.885 0.561 0.906 0.588 CB 1.532 B: 41 42.638 2.266 0.980 0.676 0.900 0.675 CB 1.420 C: 85 55.183 2.255 0.960 0.549 0.869 0.631 CB 1.495 85 residues pruned to eliminate duplicates D: 18 39.978 2.147 1.258 0.874 1.000 0.824 CB 1.456 18 residues pruned to eliminate duplicates E: 16 31.819 2.239 0.931 0.843 1.000 0.800 CB 1.416 16 residues pruned to eliminate duplicates F: 28 40.567 2.409 0.936 0.527 0.963 0.667 CB 1.692 13 residues pruned to eliminate duplicates G: 10 24.542 1.986 1.369 0.856 0.889 0.556 CA 1.443 10 residues pruned to eliminate duplicates H: 11 25.050 2.174 1.296 0.813 0.800 0.700 CB 1.510 11 residues pruned to eliminate duplicates I: 31 36.622 2.096 0.922 0.804 0.933 0.767 CB 1.363 J: 40 27.697 2.076 0.704 0.459 0.872 0.615 CB 1.500 K: 12 17.149 2.072 1.022 0.519 0.818 0.636 CB 1.480 17 residues pruned to eliminate duplicates L: 11 17.001 2.334 0.528 0.514 0.900 0.800 CB 1.652 11 residues pruned to eliminate duplicates M: 20 24.531 2.218 1.180 0.533 0.842 0.684 CB 1.338 20 residues pruned to eliminate duplicates N: 39 31.749 1.974 0.834 0.677 0.947 0.579 CB 1.276 31 residues pruned to eliminate duplicates O: 10 30.768 2.366 0.864 0.916 1.000 0.778 CB 1.642 P: 40 37.857 2.253 0.899 0.656 0.897 0.667 CB 1.365 40 residues pruned to eliminate duplicates Q: 21 33.035 2.021 0.976 0.895 1.000 0.900 CB 1.326 21 residues pruned to eliminate duplicates R: 10 22.809 2.200 0.795 0.872 1.000 0.778 CB 1.403 10 residues pruned to eliminate duplicates S: 77 55.752 2.331 0.845 0.547 0.908 0.605 CB 1.565 77 residues pruned to eliminate duplicates T: 16 41.292 2.167 1.199 0.924 1.000 0.867 CB 1.571 16 residues pruned to eliminate duplicates U: 58 54.638 2.364 1.050 0.544 0.930 0.544 CB 1.539 58 residues pruned to eliminate duplicates V: 57 49.748 2.376 0.917 0.503 0.911 0.643 CB 1.598 57 residues pruned to eliminate duplicates W: 15 12.133 2.036 0.669 0.447 0.786 0.643 CB 1.282 15 residues pruned to eliminate duplicates X: 20 23.754 2.191 0.339 0.654 1.000 0.842 CB 1.610 22 residues pruned to eliminate duplicates Y: 42 45.303 2.069 1.096 0.683 0.951 0.659 CB 1.450 42 residues pruned to eliminate duplicates Z: 124 74.187 2.283 0.914 0.572 0.943 0.642 CB 1.514 104 residues pruned to eliminate duplicates Z: 46 39.977 2.238 0.885 0.660 0.889 0.644 CB 1.370 46 residues pruned to eliminate duplicates Z: 29 42.858 2.246 1.063 0.806 0.964 0.786 CB 1.388 29 residues pruned to eliminate duplicates Z: 21 31.245 2.018 0.844 0.913 1.000 0.800 CB 1.329 21 residues pruned to eliminate duplicates Z: 21 32.659 2.167 1.034 0.880 1.000 0.700 CB 1.200 21 residues pruned to eliminate duplicates Z: 65 47.238 2.234 0.870 0.564 0.891 0.547 CB 1.491 65 residues pruned to eliminate duplicates Z: 12 24.604 2.057 1.099 0.842 0.909 0.818 CB 1.408 12 residues pruned to eliminate duplicates Z: 86 56.268 2.240 0.967 0.527 0.894 0.612 CB 1.507 79 residues pruned to eliminate duplicates Z: 23 27.041 1.934 0.733 0.889 0.955 0.727 CB 1.297 23 residues pruned to eliminate duplicates Z: 27 17.800 2.033 0.788 0.351 0.769 0.423 CB 1.467 27 residues pruned to eliminate duplicates Z: 12 21.427 2.134 0.296 0.918 1.000 0.818 CA 1.648 12 residues pruned to eliminate duplicates Z: 41 34.955 2.212 0.922 0.510 0.875 0.575 CB 1.471 41 residues pruned to eliminate duplicates Z: 12 18.908 1.923 0.443 0.898 1.000 0.818 CA 1.470 12 residues pruned to eliminate duplicates Z: 83 54.762 2.268 0.801 0.577 0.902 0.659 CB 1.523 83 residues pruned to eliminate duplicates Z: 10 26.151 2.330 0.691 0.918 1.000 0.778 CB 1.560 10 residues pruned to eliminate duplicates Z: 12 21.099 2.128 0.278 0.937 1.000 0.727 CB 1.627 12 residues pruned to eliminate duplicates Z: 24 21.702 2.046 0.906 0.464 0.913 0.348 CB 1.318 4 residues pruned to eliminate duplicates Z: 11 18.959 2.071 0.658 0.888 0.900 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 19 22.584 2.081 1.175 0.486 0.889 0.444 CB 1.342 19 residues pruned to eliminate duplicates Z: 34 46.298 2.431 0.935 0.558 0.939 0.697 CB 1.723 34 residues pruned to eliminate duplicates Z: 22 30.758 1.913 0.966 0.911 1.000 0.810 CB 1.265 22 residues pruned to eliminate duplicates Z: 13 19.175 2.024 0.219 0.934 1.000 0.833 CA 1.565 13 residues pruned to eliminate duplicates Z: 11 25.707 2.225 1.085 0.883 1.000 0.900 CB 1.267 11 residues pruned to eliminate duplicates Z: 40 43.471 2.292 1.048 0.544 0.923 0.538 CB 1.540 40 residues pruned to eliminate duplicates Z: 22 33.401 2.059 1.073 0.862 1.000 0.810 CB 1.254 22 residues pruned to eliminate duplicates Z: 21 32.327 2.002 0.829 0.908 1.000 0.850 CB 1.402 30 residues pruned to eliminate duplicates Z: 10 28.600 2.232 0.741 0.928 1.000 0.889 CB 1.718 10 residues pruned to eliminate duplicates Z: 64 50.989 2.378 0.825 0.519 0.905 0.619 CB 1.605 64 residues pruned to eliminate duplicates Z: 31 23.940 2.155 0.419 0.556 0.867 0.633 CB 1.562 31 residues pruned to eliminate duplicates Z: 22 27.013 2.027 0.800 0.860 1.000 0.762 CB 1.187 22 residues pruned to eliminate duplicates Z: 57 41.847 2.352 0.723 0.493 0.857 0.536 CB 1.622 57 residues pruned to eliminate duplicates Z: 11 19.756 2.164 0.610 0.897 1.000 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 13.148 1.969 0.970 0.783 1.000 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 22 29.969 2.064 0.793 0.864 1.000 0.857 CB 1.295 22 residues pruned to eliminate duplicates Z: 22 24.707 2.175 0.397 0.702 0.905 0.714 CB 1.632 22 residues pruned to eliminate duplicates Z: 53 36.520 2.136 0.819 0.510 0.904 0.615 CB 1.428 53 residues pruned to eliminate duplicates Z: 57 54.997 2.344 1.006 0.583 0.911 0.714 CB 1.585 57 residues pruned to eliminate duplicates Z: 12 16.021 2.112 -0.041 0.941 1.000 1.000 CA 1.655 12 residues pruned to eliminate duplicates Z: 21 34.744 2.155 1.185 0.884 1.000 0.650 CB 1.192 21 residues pruned to eliminate duplicates Z: 64 47.462 2.217 0.863 0.597 0.905 0.603 CB 1.458 64 residues pruned to eliminate duplicates Z: 38 43.853 2.299 1.022 0.546 0.919 0.622 CB 1.613 38 residues pruned to eliminate duplicates Z: 113 64.921 2.217 0.852 0.613 0.920 0.589 CB 1.460 112 residues pruned to eliminate duplicates Z: 30 27.361 2.301 0.798 0.433 0.828 0.552 CB 1.590 30 residues pruned to eliminate duplicates Z: 6 8.256 1.682 0.655 0.624 1.000 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 65 48.763 2.231 0.921 0.555 0.906 0.578 CB 1.487 65 residues pruned to eliminate duplicates Z: 14 18.658 1.962 0.747 0.674 0.923 0.846 CB 1.393 14 residues pruned to eliminate duplicates Z: 47 43.298 2.349 0.832 0.549 0.913 0.630 CB 1.549 47 residues pruned to eliminate duplicates Z: 12 15.310 2.024 0.046 0.880 1.000 0.909 CA 1.580 12 residues pruned to eliminate duplicates Z: 16 19.886 2.016 0.914 0.474 0.867 0.467 CB 1.577 16 residues pruned to eliminate duplicates Z: 13 15.918 1.851 0.470 0.863 0.917 0.833 CA 1.352 13 residues pruned to eliminate duplicates Z: 12 16.339 1.871 0.418 0.912 1.000 0.727 CB 1.316 12 residues pruned to eliminate duplicates Z: 22 28.860 2.067 0.836 0.871 0.952 0.857 CB 1.270 22 residues pruned to eliminate duplicates Z: 11 21.270 2.197 0.518 0.923 0.900 0.800 CB 1.574 11 residues pruned to eliminate duplicates Z: 22 31.190 1.986 0.955 0.892 0.952 0.476 CB 1.323 22 residues pruned to eliminate duplicates Z: 85 53.045 2.230 0.808 0.553 0.893 0.548 CB 1.527 85 residues pruned to eliminate duplicates Z: 8 19.382 2.280 0.350 0.873 1.000 1.000 CB 1.734 8 residues pruned to eliminate duplicates Z: 6 4.282 1.501 -0.071 0.676 1.000 1.000 N 1.167 6 residues pruned to eliminate duplicates Z: 87 50.248 2.202 0.865 0.541 0.895 0.593 CB 1.415 87 residues pruned to eliminate duplicates Z: 101 68.025 2.290 0.947 0.557 0.930 0.670 CB 1.552 201 residues pruned to eliminate duplicates Z: 45 50.092 2.396 1.158 0.547 0.886 0.659 CB 1.575 45 residues pruned to eliminate duplicates Z: 13 19.239 1.820 0.636 0.899 1.000 0.833 CB 1.333 Z: 9 21.675 2.306 0.631 0.678 1.000 0.875 CA 1.730 9 residues pruned to eliminate duplicates Z: 83 49.866 2.211 0.840 0.536 0.890 0.622 CB 1.467 83 residues pruned to eliminate duplicates Z: 29 34.796 2.198 0.825 0.773 0.964 0.679 CB 1.335 Z: 17 20.719 2.067 1.106 0.369 0.875 0.562 CB 1.565 17 residues pruned to eliminate duplicates Z: 55 39.994 2.066 0.903 0.580 0.944 0.667 CB 1.358 13 residues pruned to eliminate duplicates Z: 9 28.914 2.395 1.061 0.902 0.875 0.875 CB 1.688 9 residues pruned to eliminate duplicates Z: 17 12.885 1.693 0.888 0.475 0.812 0.562 CB 1.273 17 residues pruned to eliminate duplicates Z: 6 4.797 1.425 0.424 0.811 1.000 0.600 N 0.806 6 residues pruned to eliminate duplicates Z: 21 27.609 1.997 0.688 0.906 1.000 0.800 CB 1.302 21 residues pruned to eliminate duplicates Z: 9 10.426 1.678 0.770 0.638 0.875 0.750 CB 1.246 Z: 12 18.335 2.097 0.177 0.899 1.000 0.909 CA 1.600 12 residues pruned to eliminate duplicates Z: 89 58.897 2.280 0.855 0.558 0.898 0.636 CB 1.562 89 residues pruned to eliminate duplicates Z: 8 13.440 1.839 0.974 0.714 0.857 0.429 CB 1.344 8 residues pruned to eliminate duplicates Z: 83 53.764 2.237 0.742 0.579 0.915 0.622 CB 1.544 138 residues pruned to eliminate duplicates Z: 21 27.071 1.978 0.605 0.885 1.000 0.800 CB 1.378 21 residues pruned to eliminate duplicates Z: 19 19.669 1.905 0.629 0.826 0.833 0.667 CB 1.352 Z: 32 36.568 2.065 0.936 0.780 0.968 0.742 CB 1.326 32 residues pruned to eliminate duplicates Z: 9 8.701 1.671 0.571 0.595 0.875 0.750 CB 1.224 9 residues pruned to eliminate duplicates Z: 85 58.999 2.356 0.865 0.593 0.869 0.643 CB 1.542 114 residues pruned to eliminate duplicates Z: 21 26.170 2.112 0.862 0.857 0.950 0.750 CB 1.154 Z: 67 50.331 2.260 0.879 0.571 0.909 0.591 CB 1.499 86 residues pruned to eliminate duplicates Z: 82 57.221 2.272 0.854 0.578 0.901 0.580 CB 1.554 82 residues pruned to eliminate duplicates Z: 97 60.061 2.294 0.917 0.541 0.854 0.635 CB 1.569 97 residues pruned to eliminate duplicates Z: 77 51.447 2.355 0.658 0.552 0.882 0.697 CB 1.630 77 residues pruned to eliminate duplicates Z: 6 9.126 1.763 0.532 0.817 1.000 1.000 CA 1.147 6 residues pruned to eliminate duplicates Z: 16 16.767 1.942 1.105 0.441 0.933 0.467 CB 1.206 16 residues pruned to eliminate duplicates Z: 14 16.689 1.980 0.685 0.527 0.923 0.692 CB 1.463 Z: 23 19.475 2.113 0.695 0.510 0.773 0.591 CB 1.486 23 residues pruned to eliminate duplicates Z: 22 29.200 2.062 0.736 0.858 1.000 0.810 CB 1.311 22 residues pruned to eliminate duplicates Z: 7 10.487 1.672 0.598 0.839 1.000 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 76 66.637 2.364 0.912 0.607 0.947 0.667 CB 1.624 76 residues pruned to eliminate duplicates Z: 50 43.520 2.281 0.937 0.606 0.878 0.633 CB 1.450 71 residues pruned to eliminate duplicates Z: 12 14.213 1.890 0.353 0.853 0.909 0.727 CB 1.363 Z: 24 28.428 2.123 1.084 0.598 0.870 0.478 CB 1.403 24 residues pruned to eliminate duplicates Z: 43 34.842 2.060 0.928 0.661 0.857 0.595 CB 1.359 43 residues pruned to eliminate duplicates Z: 17 16.943 2.127 0.747 0.567 0.812 0.625 CB 1.315 Z: 7 6.953 1.702 0.508 0.556 0.833 0.833 CA 1.257 Z: 20 26.751 1.975 0.701 0.892 1.000 0.684 CB 1.312 20 residues pruned to eliminate duplicates Z: 30 15.284 1.883 0.809 0.354 0.793 0.517 CB 1.231 30 residues pruned to eliminate duplicates Z: 21 27.969 1.998 0.724 0.904 1.000 0.450 CB 1.293 21 residues pruned to eliminate duplicates Z: 17 17.347 1.966 0.976 0.419 0.875 0.438 CB 1.388 17 residues pruned to eliminate duplicates Z: 10 19.027 2.102 0.965 0.607 0.889 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 10 29.626 2.229 1.197 0.856 0.889 0.444 CB 1.674 10 residues pruned to eliminate duplicates Z: 21 29.576 1.993 0.837 0.910 1.000 0.500 CB 1.282 21 residues pruned to eliminate duplicates Z: 25 22.309 1.967 1.227 0.453 0.917 0.500 CB 1.190 25 residues pruned to eliminate duplicates Z: 8 16.396 2.019 0.986 0.730 0.857 0.857 CA 1.466 8 residues pruned to eliminate duplicates Z: 9 8.846 1.925 1.017 0.463 0.750 0.500 CB 1.115 6 residues pruned to eliminate duplicates Z: 9 2.573 1.603 -0.236 0.434 0.750 0.500 O 1.060 Z: 29 43.418 2.270 1.150 0.795 0.964 0.786 CB 1.346 17 residues pruned to eliminate duplicates Z: 8 6.907 1.531 0.462 0.439 1.000 0.857 CA 1.242 7 residues pruned to eliminate duplicates Z: 29 25.640 2.039 0.710 0.634 0.893 0.571 CB 1.372 12 residues pruned to eliminate duplicates Z: 41 40.825 2.112 0.877 0.739 0.950 0.700 CB 1.383 41 residues pruned to eliminate duplicates Z: 21 17.553 1.995 0.627 0.449 0.950 0.500 CB 1.341 19 residues pruned to eliminate duplicates Z: 18 23.913 2.311 0.750 0.522 0.824 0.706 CB 1.704 2 residues pruned to eliminate duplicates Z: 39 28.935 1.990 0.790 0.513 0.921 0.632 CB 1.413 25 residues pruned to eliminate duplicates Z: 6 6.658 1.867 -0.114 0.671 1.000 0.600 C 1.536 Z: 8 6.343 1.673 0.483 0.639 0.714 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 85 63.129 2.328 0.998 0.620 0.881 0.583 CB 1.501 130 residues pruned to eliminate duplicates Z: 7 5.996 1.860 0.490 0.338 0.667 0.667 O 1.582 7 residues pruned to eliminate duplicates Z: 76 48.436 2.236 0.782 0.566 0.893 0.613 CB 1.473 138 residues pruned to eliminate duplicates Z: 25 35.076 2.312 1.181 0.556 0.833 0.583 CB 1.614 25 residues pruned to eliminate duplicates Z: 6 8.523 1.769 0.622 0.577 0.800 0.800 N 1.542 8 residues pruned to eliminate duplicates Z: 40 43.551 2.331 1.000 0.557 0.949 0.692 CB 1.492 40 residues pruned to eliminate duplicates Z: 16 19.291 1.960 0.826 0.562 0.933 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 26 21.981 2.074 0.766 0.484 0.800 0.680 CB 1.525 26 residues pruned to eliminate duplicates Z: 8 2.704 1.481 0.332 0.330 0.857 0.429 CB 0.728 8 residues pruned to eliminate duplicates Z: 24 17.161 2.109 0.565 0.466 0.826 0.478 CB 1.359 24 residues pruned to eliminate duplicates Z: 22 30.885 2.000 0.770 0.906 1.000 0.905 CB 1.353 22 residues pruned to eliminate duplicates Z: 7 7.124 1.860 0.347 0.602 0.833 0.667 CB 1.264 Z: 14 13.349 1.959 0.614 0.540 0.846 0.538 CB 1.331 Z: 11 12.715 2.165 -0.157 0.927 1.000 1.000 CB 1.544 11 residues pruned to eliminate duplicates Z: 83 53.425 2.211 0.834 0.568 0.927 0.537 CB 1.470 83 residues pruned to eliminate duplicates Z: 8 10.274 1.944 0.753 0.593 0.714 0.571 CB 1.461 8 residues pruned to eliminate duplicates Z: 28 31.122 2.168 0.898 0.708 0.889 0.630 CB 1.356 Z: 7 9.973 1.941 0.552 0.844 0.833 0.667 CB 1.207 Z: 17 7.606 1.717 0.565 0.377 0.750 0.375 CB 1.076 17 residues pruned to eliminate duplicates Z: 10 16.547 1.991 0.437 0.901 1.000 1.000 CB 1.376 Z: 11 14.331 1.966 0.233 0.894 1.000 0.800 CB 1.342 11 residues pruned to eliminate duplicates Z: 7 5.371 1.483 0.352 0.577 1.000 0.833 CB 1.016 Z: 6 2.832 1.836 -0.344 0.734 1.000 0.400 CB 0.852 Z: 13 14.118 1.790 0.390 0.885 0.833 0.667 CA 1.419 12 residues pruned to eliminate duplicates Z: 51 52.409 2.289 1.057 0.661 0.920 0.640 CB 1.474 79 residues pruned to eliminate duplicates Z: 59 46.780 2.330 0.639 0.579 0.914 0.690 CB 1.632 59 residues pruned to eliminate duplicates Z: 21 26.306 1.977 0.576 0.908 1.000 0.850 CB 1.341 21 residues pruned to eliminate duplicates Z: 52 45.701 2.256 0.949 0.562 0.863 0.627 CB 1.588 52 residues pruned to eliminate duplicates Z: 10 27.564 2.016 1.303 0.884 1.000 0.667 CA 1.430 10 residues pruned to eliminate duplicates Z: 13 17.809 1.868 0.478 0.927 0.917 0.833 CB 1.424 11 residues pruned to eliminate duplicates Z: 12 15.837 1.846 0.605 0.907 0.909 0.818 CA 1.260 12 residues pruned to eliminate duplicates Z: 9 7.750 1.559 0.507 0.689 0.875 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 12 7.404 1.748 0.610 0.526 0.727 0.636 CB 1.063 Z: 22 26.753 1.942 0.807 0.887 0.952 0.762 CB 1.259 22 residues pruned to eliminate duplicates Z: 11 12.613 2.137 0.557 0.498 0.800 0.800 CB 1.501 11 residues pruned to eliminate duplicates Z: 15 32.300 2.285 0.970 0.886 0.929 0.929 CB 1.490 Z: 25 12.599 1.883 0.623 0.425 0.875 0.500 CB 1.039 19 residues pruned to eliminate duplicates Z: 7 8.712 1.925 0.466 0.798 0.833 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 64 55.985 2.304 1.068 0.549 0.905 0.667 CB 1.559 64 residues pruned to eliminate duplicates Z: 67 46.871 2.214 0.865 0.536 0.939 0.636 CB 1.435 67 residues pruned to eliminate duplicates Z: 24 35.116 2.243 1.211 0.526 0.870 0.565 CB 1.655 24 residues pruned to eliminate duplicates Z: 20 19.634 1.914 0.289 0.897 1.000 0.842 CB 1.307 20 residues pruned to eliminate duplicates Z: 9 4.099 1.554 0.016 0.391 0.875 0.750 CB 1.177 6 residues pruned to eliminate duplicates Z: 75 45.448 2.211 0.772 0.536 0.878 0.541 CB 1.481 115 residues pruned to eliminate duplicates Z: 10 27.568 2.298 0.974 0.895 1.000 0.889 CB 1.452 10 residues pruned to eliminate duplicates Z: 8 9.161 1.819 0.840 0.570 0.857 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 9 6.273 1.706 0.342 0.471 0.875 0.375 N 1.139 Z: 11 24.259 2.092 0.844 0.903 0.900 0.900 CB 1.575 11 residues pruned to eliminate duplicates Z: 87 52.337 2.235 0.765 0.544 0.895 0.558 CB 1.530 87 residues pruned to eliminate duplicates Z: 10 15.870 1.964 0.282 0.925 1.000 0.889 CA 1.473 Z: 47 36.065 2.078 0.868 0.627 0.891 0.500 CB 1.364 47 residues pruned to eliminate duplicates Z: 13 7.193 1.879 0.627 0.390 0.750 0.417 CB 1.017 13 residues pruned to eliminate duplicates Z: 20 27.735 1.986 0.629 0.902 1.000 0.895 CA 1.403 20 residues pruned to eliminate duplicates Z: 6 5.679 1.840 0.709 0.827 0.800 0.400 CB 0.761 Z: 10 7.869 1.678 0.443 0.408 0.889 0.778 CB 1.342 9 residues pruned to eliminate duplicates Z: 15 12.813 1.849 0.591 0.506 0.857 0.500 CB 1.350 Z: 6 2.130 1.942 0.341 0.173 0.400 0.200 CB 1.359 Z: 46 45.815 2.269 0.833 0.671 0.956 0.622 CB 1.468 15 residues pruned to eliminate duplicates Z: 45 25.085 2.039 0.602 0.510 0.886 0.523 CB 1.294 31 residues pruned to eliminate duplicates Z: 74 54.572 2.254 0.855 0.613 0.890 0.671 CB 1.541 74 residues pruned to eliminate duplicates Z: 46 50.061 2.332 1.144 0.560 0.911 0.689 CB 1.546 46 residues pruned to eliminate duplicates Z: 8 9.772 1.761 0.375 0.785 0.857 0.286 CB 1.385 8 residues pruned to eliminate duplicates Z: 13 15.534 2.269 0.569 0.384 0.917 0.500 CB 1.554 13 residues pruned to eliminate duplicates Z: 37 28.269 1.922 0.813 0.686 0.889 0.500 CB 1.283 37 residues pruned to eliminate duplicates Z: 62 43.008 2.230 0.719 0.558 0.869 0.639 CB 1.562 108 residues pruned to eliminate duplicates Z: 43 32.227 2.015 0.865 0.635 0.857 0.619 CB 1.361 43 residues pruned to eliminate duplicates Z: 19 21.124 2.040 1.124 0.437 0.944 0.667 CB 1.299 19 residues pruned to eliminate duplicates Z: 8 2.926 1.527 0.439 0.852 0.857 0.714 CB 0.434 Z: 9 22.781 2.106 1.041 0.774 0.875 0.625 CB 1.681 Z: 10 7.876 1.673 0.660 0.507 0.778 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 7 3.343 1.678 0.355 0.215 0.833 0.333 N 1.007 Z: 10 7.279 1.768 0.617 0.562 0.778 0.333 CB 1.027 Z: 32 22.540 1.976 0.883 0.428 0.871 0.516 CB 1.347 35 residues pruned to eliminate duplicates Z: 60 36.644 2.230 0.505 0.556 0.915 0.610 CB 1.471 60 residues pruned to eliminate duplicates Z: 8 9.756 1.649 0.715 0.596 1.000 0.857 CB 1.190 8 residues pruned to eliminate duplicates Z: 21 12.463 1.776 0.793 0.322 0.900 0.500 CB 1.182 21 residues pruned to eliminate duplicates Z: 11 18.038 2.254 0.825 0.484 0.900 0.800 CB 1.566 Z: 24 26.730 2.203 0.971 0.524 0.870 0.565 CB 1.442 24 residues pruned to eliminate duplicates Z: 19 19.632 1.866 0.756 0.828 0.833 0.556 CB 1.276 19 residues pruned to eliminate duplicates Z: 12 10.509 1.951 0.642 0.492 0.909 0.455 CB 1.096 12 residues pruned to eliminate duplicates Z: 40 29.461 2.201 0.548 0.529 0.923 0.615 CB 1.457 40 residues pruned to eliminate duplicates Z: 9 17.348 2.158 1.068 0.453 0.875 0.625 CB 1.648 9 residues pruned to eliminate duplicates Z: 40 33.536 2.178 0.669 0.593 0.872 0.641 CB 1.551 85 residues pruned to eliminate duplicates Z: 14 38.153 2.393 0.949 0.941 1.000 1.000 CB 1.574 8 residues pruned to eliminate duplicates Z: 18 20.863 1.824 0.751 0.821 1.000 0.647 CB 1.199 18 residues pruned to eliminate duplicates Z: 17 27.004 2.274 1.057 0.576 0.875 0.688 CB 1.533 13 residues pruned to eliminate duplicates Z: 21 23.211 1.839 0.769 0.763 1.000 0.800 CB 1.263 21 residues pruned to eliminate duplicates Z: 20 26.270 2.218 0.861 0.554 0.895 0.737 CB 1.548 20 residues pruned to eliminate duplicates Z: 61 44.648 2.203 0.695 0.601 0.933 0.633 CB 1.502 61 residues pruned to eliminate duplicates Z: 30 32.157 2.001 0.873 0.723 0.931 0.414 CB 1.399 30 residues pruned to eliminate duplicates Z: 6 5.903 1.905 0.863 0.650 0.800 0.800 CB 0.808 Z: 12 6.945 1.531 0.749 0.426 0.909 0.545 CB 0.929 11 residues pruned to eliminate duplicates Z: 14 14.367 1.945 0.897 0.404 0.769 0.538 CB 1.552 14 residues pruned to eliminate duplicates Z: 35 22.441 2.050 0.600 0.500 0.824 0.647 CB 1.424 35 residues pruned to eliminate duplicates Z: 11 25.948 2.206 0.887 0.888 1.000 0.400 CB 1.420 11 residues pruned to eliminate duplicates Z: 12 21.864 2.094 0.586 0.915 0.909 0.364 CB 1.543 12 residues pruned to eliminate duplicates Z: 63 47.354 2.221 0.852 0.562 0.903 0.581 CB 1.523 63 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 23.993 1.979 0.442 0.889 1.000 0.900 CB 1.354 21 residues pruned to eliminate duplicates Z: 52 39.958 2.172 0.755 0.628 0.882 0.627 CB 1.475 52 residues pruned to eliminate duplicates Z: 36 33.611 2.097 0.768 0.743 0.886 0.714 CB 1.391 36 residues pruned to eliminate duplicates Z: 115 57.797 2.193 0.754 0.588 0.895 0.605 CB 1.446 115 residues pruned to eliminate duplicates Z: 31 39.905 2.130 0.911 0.797 0.933 0.733 CB 1.478 31 residues pruned to eliminate duplicates Z: 36 34.635 2.029 0.814 0.684 0.943 0.686 CB 1.426 36 residues pruned to eliminate duplicates Z: 32 35.685 2.112 0.905 0.766 0.903 0.742 CB 1.393 32 residues pruned to eliminate duplicates Z: 42 38.795 2.113 0.876 0.680 0.927 0.707 CB 1.398 41 residues pruned to eliminate duplicates Z: 21 29.495 1.997 0.704 0.905 1.000 0.750 CB 1.379 21 residues pruned to eliminate duplicates Z: 53 39.060 2.116 0.815 0.626 0.923 0.673 CB 1.357 53 residues pruned to eliminate duplicates Z: 32 36.344 2.099 0.915 0.771 0.935 0.710 CB 1.365 32 residues pruned to eliminate duplicates Z: 25 24.883 1.876 0.927 0.797 0.875 0.667 CB 1.237 25 residues pruned to eliminate duplicates Z: 45 38.974 2.078 0.946 0.652 0.932 0.659 CB 1.353 45 residues pruned to eliminate duplicates Z: 32 35.434 2.087 0.967 0.770 0.903 0.581 CB 1.352 32 residues pruned to eliminate duplicates Z: 33 35.739 2.051 0.866 0.759 0.969 0.750 CB 1.354 33 residues pruned to eliminate duplicates Z: 41 43.683 2.153 0.871 0.719 0.950 0.675 CB 1.481 41 residues pruned to eliminate duplicates Z: 29 42.142 2.142 0.990 0.809 0.964 0.607 CB 1.481 29 residues pruned to eliminate duplicates Z: 31 40.319 2.129 0.974 0.797 0.967 0.700 CB 1.398 31 residues pruned to eliminate duplicates Z: 31 39.231 2.083 0.962 0.785 0.967 0.567 CB 1.411 31 residues pruned to eliminate duplicates Z: 41 43.454 2.108 0.929 0.708 0.950 0.700 CB 1.472 41 residues pruned to eliminate duplicates Z: 31 40.188 2.126 1.046 0.808 0.900 0.700 CB 1.433 31 residues pruned to eliminate duplicates Z: 43 42.018 2.085 1.030 0.661 0.905 0.738 CB 1.458 43 residues pruned to eliminate duplicates Z: 54 38.457 2.101 0.875 0.596 0.887 0.528 CB 1.379 54 residues pruned to eliminate duplicates Z: 41 40.643 2.137 0.924 0.703 0.925 0.625 CB 1.405 41 residues pruned to eliminate duplicates Z: 31 41.840 2.121 1.045 0.796 0.967 0.700 CB 1.406 32 residues pruned to eliminate duplicates Z: 6 3.959 1.501 0.876 0.386 0.800 0.600 N 0.887 6 residues pruned to eliminate duplicates Z: 31 35.959 2.094 0.933 0.729 0.933 0.600 CB 1.414 31 residues pruned to eliminate duplicates Z: 31 38.386 2.069 1.059 0.783 0.933 0.633 CB 1.374 31 residues pruned to eliminate duplicates Z: 83 55.832 2.263 0.822 0.576 0.915 0.598 CB 1.520 83 residues pruned to eliminate duplicates Z: 11 21.738 2.405 0.856 0.480 0.900 0.800 CB 1.747 11 residues pruned to eliminate duplicates Z: 24 22.496 2.210 0.761 0.428 0.870 0.565 CB 1.494 24 residues pruned to eliminate duplicates Z: 39 38.163 2.154 0.788 0.662 0.921 0.737 CB 1.502 39 residues pruned to eliminate duplicates Z: 11 15.573 2.308 0.951 0.419 0.800 0.800 CB 1.487 11 residues pruned to eliminate duplicates Z: 76 51.581 2.238 0.855 0.543 0.893 0.653 CB 1.540 76 residues pruned to eliminate duplicates Z: 86 53.286 2.239 0.813 0.548 0.894 0.565 CB 1.520 86 residues pruned to eliminate duplicates Z: 41 39.270 2.132 0.914 0.688 0.900 0.450 CB 1.423 41 residues pruned to eliminate duplicates Z: 17 18.391 2.228 0.885 0.434 0.750 0.438 CB 1.563 17 residues pruned to eliminate duplicates Z: 23 20.260 2.215 0.593 0.401 0.864 0.636 CB 1.574 23 residues pruned to eliminate duplicates Z: 84 59.009 2.268 0.909 0.586 0.916 0.614 CB 1.505 84 residues pruned to eliminate duplicates Z: 11 9.904 2.082 0.633 0.417 0.700 0.300 CA 1.435 11 residues pruned to eliminate duplicates Z: 23 23.102 2.187 0.790 0.514 0.818 0.500 CB 1.515 23 residues pruned to eliminate duplicates Z: 16 14.074 1.982 0.699 0.486 0.800 0.400 CB 1.367 16 residues pruned to eliminate duplicates Z: 24 28.301 2.212 0.842 0.507 0.913 0.609 CB 1.576 24 residues pruned to eliminate duplicates Z: 25 22.936 2.162 0.673 0.496 0.875 0.625 CB 1.485 25 residues pruned to eliminate duplicates Z: 75 52.945 2.246 0.782 0.581 0.919 0.635 CB 1.549 75 residues pruned to eliminate duplicates Z: 76 50.310 2.239 0.792 0.579 0.907 0.560 CB 1.480 76 residues pruned to eliminate duplicates Z: 91 55.910 2.237 0.790 0.549 0.911 0.589 CB 1.540 91 residues pruned to eliminate duplicates Z: 79 48.310 2.222 0.753 0.579 0.885 0.615 CB 1.471 79 residues pruned to eliminate duplicates Z: 82 56.052 2.278 0.847 0.604 0.877 0.605 CB 1.529 82 residues pruned to eliminate duplicates Z: 85 57.672 2.269 0.863 0.573 0.905 0.643 CB 1.534 85 residues pruned to eliminate duplicates Z: 65 47.198 2.241 0.804 0.587 0.875 0.625 CB 1.533 65 residues pruned to eliminate duplicates Z: 56 49.676 2.290 0.768 0.598 0.945 0.691 CB 1.594 56 residues pruned to eliminate duplicates Z: 78 53.351 2.234 0.876 0.572 0.896 0.597 CB 1.510 78 residues pruned to eliminate duplicates Z: 67 49.944 2.257 0.788 0.591 0.909 0.636 CB 1.536 67 residues pruned to eliminate duplicates Z: 37 43.017 2.361 0.912 0.553 0.917 0.583 CB 1.645 37 residues pruned to eliminate duplicates Z: 30 40.914 2.389 1.035 0.547 0.897 0.448 CB 1.665 30 residues pruned to eliminate duplicates Z: 75 49.379 2.233 0.784 0.571 0.878 0.527 CB 1.532 75 residues pruned to eliminate duplicates Z: 61 47.064 2.297 0.916 0.500 0.883 0.550 CB 1.563 61 residues pruned to eliminate duplicates Z: 46 44.992 2.317 0.948 0.548 0.889 0.667 CB 1.595 46 residues pruned to eliminate duplicates Z: 84 56.823 2.279 0.816 0.580 0.904 0.602 CB 1.544 84 residues pruned to eliminate duplicates Z: 63 53.098 2.270 0.879 0.578 0.952 0.532 CB 1.541 63 residues pruned to eliminate duplicates Z: 84 56.334 2.263 0.941 0.558 0.880 0.614 CB 1.513 84 residues pruned to eliminate duplicates Z: 120 65.251 2.175 0.856 0.591 0.908 0.546 CB 1.496 120 residues pruned to eliminate duplicates Z: 92 47.111 2.151 0.758 0.505 0.879 0.560 CB 1.479 92 residues pruned to eliminate duplicates Z: 57 48.724 2.308 0.960 0.501 0.893 0.607 CB 1.610 57 residues pruned to eliminate duplicates Z: 74 55.947 2.287 0.856 0.606 0.904 0.630 CB 1.543 74 residues pruned to eliminate duplicates Z: 65 52.198 2.259 0.829 0.582 0.938 0.594 CB 1.557 65 residues pruned to eliminate duplicates Z: 85 56.474 2.213 0.884 0.559 0.917 0.583 CB 1.523 85 residues pruned to eliminate duplicates Z: 49 44.144 2.292 0.990 0.523 0.896 0.667 CB 1.524 49 residues pruned to eliminate duplicates Z: 77 53.694 2.270 0.833 0.565 0.908 0.697 CB 1.531 77 residues pruned to eliminate duplicates Z: 75 54.911 2.230 0.931 0.575 0.919 0.595 CB 1.502 75 residues pruned to eliminate duplicates Z: 77 55.049 2.247 0.894 0.568 0.895 0.539 CB 1.554 77 residues pruned to eliminate duplicates Z: 64 51.823 2.232 0.937 0.590 0.905 0.571 CB 1.531 64 residues pruned to eliminate duplicates Z: 65 49.306 2.230 0.835 0.595 0.938 0.594 CB 1.468 65 residues pruned to eliminate duplicates Z: 68 51.174 2.224 0.905 0.576 0.910 0.642 CB 1.506 68 residues pruned to eliminate duplicates Z: 63 53.480 2.284 0.897 0.623 0.919 0.613 CB 1.519 63 residues pruned to eliminate duplicates Z: 67 49.900 2.256 0.876 0.566 0.909 0.591 CB 1.497 67 residues pruned to eliminate duplicates Z: 37 29.592 2.122 0.635 0.642 0.861 0.583 CB 1.445 Z: 6 2.652 1.888 0.822 0.225 0.400 0.200 CA 1.188 6 residues pruned to eliminate duplicates Z: 70 49.893 2.237 0.934 0.583 0.855 0.609 CB 1.498 107 residues pruned to eliminate duplicates Z: 40 25.866 2.015 0.625 0.552 0.846 0.487 CB 1.421 Z: 6 5.308 1.532 1.366 0.318 0.800 0.800 O 1.001 6 residues pruned to eliminate duplicates Z: 67 53.840 2.253 0.983 0.581 0.924 0.636 CB 1.485 107 residues pruned to eliminate duplicates Z: 82 56.854 2.270 0.863 0.581 0.889 0.605 CB 1.555 82 residues pruned to eliminate duplicates Z: 27 28.873 2.108 0.737 0.673 0.885 0.654 CB 1.490 Z: 6 7.116 1.801 0.934 0.351 0.800 0.600 CA 1.342 6 residues pruned to eliminate duplicates Z: 86 51.547 2.228 0.834 0.552 0.894 0.576 CB 1.455 113 residues pruned to eliminate duplicates Z: 46 35.087 2.073 0.886 0.543 0.889 0.556 CB 1.444 Z: 14 19.846 1.902 0.568 0.781 1.000 0.846 CB 1.440 14 residues pruned to eliminate duplicates Z: 40 28.133 2.059 0.695 0.558 0.897 0.590 CB 1.359 17 residues pruned to eliminate duplicates Z: 19 15.320 1.918 0.455 0.797 0.833 0.500 CB 1.197 19 residues pruned to eliminate duplicates Z: 75 57.394 2.252 0.959 0.585 0.919 0.595 CB 1.517 144 residues pruned to eliminate duplicates Z: 68 43.615 2.129 0.868 0.533 0.896 0.493 CB 1.448 68 residues pruned to eliminate duplicates Z: 64 56.560 2.260 1.042 0.601 0.921 0.603 CB 1.523 64 residues pruned to eliminate duplicates Z: 84 57.394 2.253 0.927 0.569 0.904 0.614 CB 1.503 84 residues pruned to eliminate duplicates Z: 75 46.134 2.199 0.863 0.549 0.878 0.527 CB 1.420 75 residues pruned to eliminate duplicates Z: 61 56.639 2.282 1.054 0.618 0.917 0.633 CB 1.522 61 residues pruned to eliminate duplicates Z: 64 53.648 2.217 1.056 0.587 0.937 0.635 CB 1.457 64 residues pruned to eliminate duplicates Z: 30 30.536 1.986 0.997 0.608 0.897 0.621 CB 1.440 Z: 20 25.708 1.925 0.716 0.826 1.000 0.526 CB 1.346 20 residues pruned to eliminate duplicates Z: 39 37.417 2.091 0.978 0.567 0.974 0.658 CB 1.413 30 residues pruned to eliminate duplicates Z: 7 11.324 1.973 0.823 0.877 0.833 0.500 CB 1.121 7 residues pruned to eliminate duplicates Z: 35 36.079 2.154 0.880 0.645 0.912 0.676 CB 1.463 27 residues pruned to eliminate duplicates Z: 7 7.486 1.737 0.555 0.822 1.000 0.667 CB 0.856 7 residues pruned to eliminate duplicates Z: 53 33.857 2.079 0.850 0.529 0.865 0.577 CB 1.372 31 residues pruned to eliminate duplicates Z: 7 3.939 1.653 0.583 0.322 0.667 0.500 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 4.536 1.757 0.700 0.323 0.800 0.200 CB 1.031 6 residues pruned to eliminate duplicates Z: 103 57.290 2.206 0.832 0.535 0.922 0.637 CB 1.472 173 residues pruned to eliminate duplicates Z: 99 53.602 2.179 0.907 0.528 0.898 0.592 CB 1.412 99 residues pruned to eliminate duplicates Z: 81 54.119 2.216 0.942 0.542 0.938 0.575 CB 1.440 81 residues pruned to eliminate duplicates Z: 54 38.804 2.116 0.843 0.591 0.906 0.623 CB 1.383 Z: 6 2.618 1.685 0.151 0.267 0.800 0.600 CA 0.984 6 residues pruned to eliminate duplicates Z: 13 15.876 2.102 0.916 0.412 0.917 0.500 CB 1.361 13 residues pruned to eliminate duplicates Z: 16 19.214 2.113 0.791 0.532 0.933 0.600 CB 1.361 16 residues pruned to eliminate duplicates Z: 83 58.391 2.219 1.004 0.575 0.927 0.622 CB 1.455 137 residues pruned to eliminate duplicates Z: 21 17.364 2.019 0.825 0.385 0.900 0.450 CB 1.323 Z: 7 4.903 1.489 0.556 0.429 0.833 0.500 C 1.116 7 residues pruned to eliminate duplicates Z: 102 67.133 2.236 1.001 0.563 0.931 0.614 CB 1.510 123 residues pruned to eliminate duplicates Z: 21 9.774 1.853 0.610 0.285 0.800 0.250 CB 1.166 7 residues pruned to eliminate duplicates Z: 21 29.118 2.142 0.905 0.859 1.000 0.650 CB 1.174 22 residues pruned to eliminate duplicates Z: 21 28.561 2.165 0.765 0.869 1.000 0.750 CB 1.221 21 residues pruned to eliminate duplicates Z: 22 34.873 2.068 0.983 0.896 1.000 0.857 CB 1.330 22 residues pruned to eliminate duplicates Z: 22 32.500 2.071 0.873 0.886 1.000 0.810 CB 1.319 22 residues pruned to eliminate duplicates Z: 7 4.373 1.646 0.300 0.878 1.000 1.000 CB 0.605 7 residues pruned to eliminate duplicates Z: 31 41.408 2.224 1.111 0.749 0.933 0.767 CB 1.382 31 residues pruned to eliminate duplicates Z: 21 29.761 2.149 0.896 0.864 0.950 0.800 CB 1.261 21 residues pruned to eliminate duplicates Z: 29 39.291 2.270 0.933 0.801 0.929 0.714 CB 1.401 29 residues pruned to eliminate duplicates Z: 23 43.704 2.419 1.053 0.794 0.955 0.818 CB 1.518 23 residues pruned to eliminate duplicates Z: 31 36.230 2.214 1.070 0.752 0.900 0.733 CB 1.281 31 residues pruned to eliminate duplicates Z: 29 39.557 2.270 0.917 0.782 0.964 0.750 CB 1.389 29 residues pruned to eliminate duplicates Z: 31 37.185 2.219 1.110 0.728 0.900 0.700 CB 1.312 31 residues pruned to eliminate duplicates Z: 15 38.103 2.310 1.142 0.915 0.929 0.714 CB 1.566 15 residues pruned to eliminate duplicates Z: 29 44.011 2.273 1.194 0.765 0.929 0.643 CB 1.420 29 residues pruned to eliminate duplicates Z: 106 64.316 2.335 0.711 0.618 0.914 0.610 CB 1.537 85 residues pruned to eliminate duplicates Z: 85 64.004 2.333 0.943 0.611 0.929 0.655 CB 1.493 122 residues pruned to eliminate duplicates Z: 30 42.813 2.250 1.223 0.759 0.931 0.759 CB 1.356 Z: 18 37.083 2.144 1.303 0.845 0.941 0.706 CB 1.439 18 residues pruned to eliminate duplicates Z: 52 49.056 2.259 1.087 0.633 0.902 0.667 CB 1.426 82 residues pruned to eliminate duplicates Z: 26 41.805 2.362 1.161 0.756 0.880 0.640 CB 1.482 Z: 16 33.717 2.307 0.967 0.841 0.933 0.867 CB 1.534 18 residues pruned to eliminate duplicates Z: 8 6.866 1.886 0.799 0.387 0.714 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 106 61.809 2.346 0.693 0.608 0.886 0.667 CB 1.548 130 residues pruned to eliminate duplicates Z: 85 66.136 2.348 0.916 0.615 0.940 0.631 CB 1.529 85 residues pruned to eliminate duplicates Z: 85 58.719 2.326 0.865 0.603 0.893 0.595 CB 1.500 85 residues pruned to eliminate duplicates Z: 106 63.934 2.338 0.770 0.609 0.895 0.648 CB 1.519 106 residues pruned to eliminate duplicates Z: 85 57.663 2.332 0.958 0.569 0.869 0.583 CB 1.483 85 residues pruned to eliminate duplicates Z: 40 45.159 2.275 1.127 0.687 0.897 0.692 CB 1.403 Z: 7 5.970 1.727 0.331 0.533 1.000 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 62 47.179 2.393 0.692 0.525 0.902 0.590 CB 1.614 102 residues pruned to eliminate duplicates Z: 106 65.244 2.335 0.769 0.593 0.905 0.657 CB 1.559 106 residues pruned to eliminate duplicates Z: 13 15.671 2.223 0.775 0.467 0.750 0.583 CB 1.581 Z: 6 2.115 1.872 0.037 0.274 1.000 0.800 CB 0.629 6 residues pruned to eliminate duplicates Z: 26 28.895 2.220 0.960 0.458 0.880 0.600 CB 1.575 39 residues pruned to eliminate duplicates Z: 16 17.854 2.141 1.059 0.491 0.867 0.467 CB 1.218 16 residues pruned to eliminate duplicates Z: 32 35.067 2.345 0.836 0.560 0.839 0.548 CB 1.646 32 residues pruned to eliminate duplicates Z: 106 68.540 2.349 0.777 0.621 0.914 0.676 CB 1.563 106 residues pruned to eliminate duplicates Z: 17 30.258 2.405 0.983 0.537 0.875 0.625 CB 1.748 Z: 6 3.035 1.833 0.214 0.271 0.800 0.200 CA 0.989 6 residues pruned to eliminate duplicates Z: 79 54.574 2.348 0.723 0.542 0.923 0.603 CB 1.588 96 residues pruned to eliminate duplicates Z: 56 52.204 2.391 0.948 0.537 0.927 0.600 CB 1.572 56 residues pruned to eliminate duplicates Z: 57 55.561 2.381 1.037 0.543 0.929 0.571 CB 1.581 57 residues pruned to eliminate duplicates Z: 61 52.940 2.335 0.853 0.575 0.933 0.600 CB 1.575 61 residues pruned to eliminate duplicates Z: 59 53.863 2.349 0.869 0.569 0.931 0.621 CB 1.619 59 residues pruned to eliminate duplicates Z: 82 60.772 2.319 0.894 0.569 0.914 0.630 CB 1.574 82 residues pruned to eliminate duplicates Z: 108 68.337 2.305 0.920 0.603 0.925 0.626 CB 1.462 108 residues pruned to eliminate duplicates Z: 59 54.012 2.345 0.920 0.575 0.914 0.586 CB 1.603 59 residues pruned to eliminate duplicates Z: 46 52.931 2.385 1.135 0.548 0.956 0.578 CB 1.548 46 residues pruned to eliminate duplicates Z: 86 51.898 2.232 0.862 0.527 0.882 0.588 CB 1.495 86 residues pruned to eliminate duplicates Z: 91 69.495 2.351 1.031 0.602 0.922 0.678 CB 1.509 91 residues pruned to eliminate duplicates Z: 38 47.237 2.384 1.228 0.537 0.892 0.568 CB 1.580 38 residues pruned to eliminate duplicates Z: 83 56.034 2.323 0.856 0.548 0.878 0.598 CB 1.559 83 residues pruned to eliminate duplicates Z: 62 49.863 2.324 0.828 0.607 0.885 0.607 CB 1.534 62 residues pruned to eliminate duplicates Z: 99 63.831 2.287 0.922 0.555 0.918 0.622 CB 1.514 99 residues pruned to eliminate duplicates Z: 13 15.051 2.188 0.578 0.464 0.833 0.667 CB 1.566 13 residues pruned to eliminate duplicates Z: 77 60.472 2.370 0.888 0.574 0.895 0.645 CB 1.613 77 residues pruned to eliminate duplicates Z: 118 58.492 2.236 0.913 0.512 0.872 0.564 CB 1.432 118 residues pruned to eliminate duplicates Z: 80 57.975 2.334 0.868 0.549 0.911 0.595 CB 1.566 80 residues pruned to eliminate duplicates Z: 97 56.947 2.294 0.912 0.515 0.865 0.594 CB 1.511 97 residues pruned to eliminate duplicates Z: 72 54.366 2.322 0.910 0.566 0.887 0.549 CB 1.538 72 residues pruned to eliminate duplicates Z: 85 55.903 2.294 0.875 0.551 0.881 0.619 CB 1.531 85 residues pruned to eliminate duplicates Z: 30 21.794 2.140 0.374 0.632 0.793 0.586 CB 1.532 30 residues pruned to eliminate duplicates Z: 16 23.135 2.335 0.814 0.523 0.867 0.733 CB 1.591 16 residues pruned to eliminate duplicates Z: 42 29.466 2.085 0.712 0.516 0.829 0.610 CB 1.530 42 residues pruned to eliminate duplicates Z: 15 16.409 2.114 0.600 0.493 0.857 0.857 CB 1.524 15 residues pruned to eliminate duplicates Z: 30 22.750 2.122 0.471 0.576 0.862 0.724 CB 1.459 29 residues pruned to eliminate duplicates Z: 13 21.770 2.007 0.441 0.875 1.000 0.833 CA 1.580 17 residues pruned to eliminate duplicates Z: 13 17.550 2.065 0.207 0.867 0.917 0.917 CB 1.622 13 residues pruned to eliminate duplicates Z: 40 28.757 2.118 0.751 0.469 0.821 0.718 CB 1.562 19 residues pruned to eliminate duplicates Z: 14 22.033 2.051 0.475 0.792 1.000 0.692 CB 1.564 14 residues pruned to eliminate duplicates Z: 27 36.810 2.261 0.762 0.663 0.962 0.808 CB 1.621 27 residues pruned to eliminate duplicates Z: 22 30.396 2.223 0.631 0.680 0.952 0.762 CB 1.628 22 residues pruned to eliminate duplicates Z: 65 48.991 2.223 1.002 0.593 0.875 0.656 CB 1.439 65 residues pruned to eliminate duplicates Z: 79 56.821 2.323 0.922 0.541 0.885 0.590 CB 1.565 79 residues pruned to eliminate duplicates Z: 23 28.103 2.155 0.709 0.659 0.909 0.727 CB 1.544 23 residues pruned to eliminate duplicates Z: 78 61.759 2.344 0.980 0.571 0.909 0.558 CB 1.557 78 residues pruned to eliminate duplicates Z: 28 32.633 2.250 0.736 0.609 0.963 0.704 CB 1.506 28 residues pruned to eliminate duplicates Z: 41 27.751 2.109 0.810 0.451 0.800 0.575 CB 1.510 41 residues pruned to eliminate duplicates Z: 103 57.789 2.205 1.006 0.502 0.882 0.598 CB 1.464 103 residues pruned to eliminate duplicates Z: 35 41.843 2.258 0.869 0.595 0.941 0.529 CB 1.650 35 residues pruned to eliminate duplicates Z: 40 47.119 2.355 1.075 0.530 0.923 0.641 CB 1.624 40 residues pruned to eliminate duplicates Z: 39 35.544 2.240 0.924 0.495 0.947 0.526 CB 1.419 39 residues pruned to eliminate duplicates Z: 40 39.256 2.216 0.988 0.573 0.949 0.564 CB 1.402 40 residues pruned to eliminate duplicates Z: 77 62.167 2.370 0.822 0.570 0.934 0.618 CB 1.651 77 residues pruned to eliminate duplicates Z: 38 38.436 2.377 0.885 0.491 0.892 0.459 CB 1.595 38 residues pruned to eliminate duplicates Z: 56 49.430 2.367 0.898 0.529 0.891 0.582 CB 1.618 56 residues pruned to eliminate duplicates Z: 39 43.596 2.333 0.956 0.521 0.947 0.605 CB 1.602 39 residues pruned to eliminate duplicates Z: 58 56.396 2.393 0.964 0.531 0.947 0.526 CB 1.627 58 residues pruned to eliminate duplicates Z: 92 70.223 2.401 0.946 0.573 0.901 0.648 CB 1.629 92 residues pruned to eliminate duplicates Z: 45 50.425 2.413 1.040 0.518 0.932 0.614 CB 1.628 45 residues pruned to eliminate duplicates Z: 94 54.677 2.261 0.902 0.459 0.914 0.559 CB 1.504 94 residues pruned to eliminate duplicates Z: 49 41.953 2.359 0.996 0.496 0.833 0.604 CB 1.549 49 residues pruned to eliminate duplicates Z: 104 62.398 2.334 0.825 0.561 0.883 0.612 CB 1.539 104 residues pruned to eliminate duplicates Z: 84 67.960 2.353 0.951 0.617 0.940 0.651 CB 1.548 84 residues pruned to eliminate duplicates Z: 60 49.480 2.350 0.800 0.553 0.898 0.610 CB 1.610 60 residues pruned to eliminate duplicates Z: 56 54.283 2.421 1.025 0.524 0.909 0.673 CB 1.603 56 residues pruned to eliminate duplicates Z: 22 19.329 2.048 0.859 0.435 0.857 0.429 CB 1.383 22 residues pruned to eliminate duplicates Z: 18 12.540 2.023 0.845 0.286 0.824 0.471 CB 1.258 18 residues pruned to eliminate duplicates Z: 18 16.655 2.059 0.863 0.323 0.941 0.588 CB 1.360 18 residues pruned to eliminate duplicates Z: 31 30.274 2.217 0.946 0.367 0.967 0.467 CB 1.529 31 residues pruned to eliminate duplicates Z: 38 23.407 2.089 0.828 0.366 0.838 0.432 CB 1.388 38 residues pruned to eliminate duplicates Z: 21 20.181 2.028 1.074 0.389 1.000 0.500 CB 1.207 18 residues pruned to eliminate duplicates Z: 7 5.804 1.482 0.649 0.368 1.000 0.667 CA 1.117 9 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 10 D: 162 E: 7 CC for partial structure against native data = 29.45 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.514, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.608, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.723, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.756, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.763, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.770, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.773, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.776, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.778, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1682 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 336 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 67 45.014 2.162 0.832 0.595 0.879 0.742 CB 1.454 B: 39 31.831 2.171 0.961 0.391 0.868 0.526 CB 1.568 C: 83 56.483 2.390 0.822 0.500 0.866 0.573 CB 1.654 112 residues pruned to eliminate duplicates D: 13 23.920 2.221 0.621 0.695 1.000 0.583 CB 1.605 13 residues pruned to eliminate duplicates E: 21 21.450 2.078 1.183 0.350 0.900 0.500 CB 1.382 F: 105 63.364 2.283 0.817 0.620 0.894 0.692 CB 1.496 77 residues pruned to eliminate duplicates G: 11 24.306 2.240 0.483 0.913 1.000 0.900 CA 1.637 11 residues pruned to eliminate duplicates H: 13 20.180 2.067 0.359 0.900 0.917 0.750 CA 1.616 13 residues pruned to eliminate duplicates I: 33 24.701 2.183 0.282 0.654 0.875 0.719 CB 1.546 33 residues pruned to eliminate duplicates J: 63 31.490 2.149 0.571 0.473 0.855 0.565 CB 1.424 56 residues pruned to eliminate duplicates K: 28 33.287 2.286 0.885 0.532 0.889 0.593 CB 1.620 28 residues pruned to eliminate duplicates L: 13 22.878 2.090 0.380 0.896 1.000 0.833 CA 1.640 13 residues pruned to eliminate duplicates M: 11 19.611 2.146 0.155 0.935 1.000 0.800 CA 1.744 11 residues pruned to eliminate duplicates N: 22 26.365 1.900 0.901 0.906 0.905 0.714 CB 1.252 O: 46 49.177 2.464 1.004 0.538 0.889 0.667 CB 1.610 46 residues pruned to eliminate duplicates P: 96 65.707 2.319 0.909 0.527 0.926 0.568 CB 1.601 104 residues pruned to eliminate duplicates Q: 10 24.156 2.226 0.715 0.851 1.000 0.556 CB 1.561 R: 11 21.301 2.211 0.825 0.918 0.900 0.800 CB 1.309 11 residues pruned to eliminate duplicates S: 29 31.105 2.032 1.100 0.794 0.964 0.821 CB 1.104 28 residues pruned to eliminate duplicates T: 11 20.277 2.262 0.939 0.562 0.800 0.700 CA 1.720 U: 58 48.519 2.331 0.984 0.536 0.842 0.614 CB 1.593 21 residues pruned to eliminate duplicates V: 11 21.931 2.296 0.756 0.866 0.900 0.800 CB 1.399 11 residues pruned to eliminate duplicates W: 63 51.740 2.369 0.821 0.579 0.903 0.548 CB 1.563 63 residues pruned to eliminate duplicates X: 21 31.621 2.000 0.843 0.917 1.000 0.700 CB 1.354 22 residues pruned to eliminate duplicates Y: 55 50.480 2.265 0.912 0.571 0.944 0.704 CB 1.568 47 residues pruned to eliminate duplicates Z: 13 20.940 2.149 0.812 0.559 0.917 0.917 CB 1.599 14 residues pruned to eliminate duplicates Z: 84 49.674 2.193 0.761 0.556 0.892 0.663 CB 1.500 65 residues pruned to eliminate duplicates Z: 76 42.302 2.132 0.688 0.564 0.880 0.573 CB 1.450 76 residues pruned to eliminate duplicates Z: 24 31.096 2.105 1.234 0.752 0.957 0.565 CB 1.152 24 residues pruned to eliminate duplicates Z: 11 15.433 1.841 0.868 0.557 0.900 0.700 CB 1.492 Z: 61 52.044 2.337 0.925 0.526 0.917 0.600 CB 1.588 63 residues pruned to eliminate duplicates Z: 10 34.641 2.406 1.086 0.911 1.000 0.778 CB 1.631 10 residues pruned to eliminate duplicates Z: 11 14.103 2.171 0.463 0.803 0.800 0.800 CA 1.347 11 residues pruned to eliminate duplicates Z: 10 21.359 2.344 0.722 0.895 1.000 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 13 16.648 2.053 0.110 0.905 1.000 1.000 CA 1.500 13 residues pruned to eliminate duplicates Z: 18 6.964 1.689 0.290 0.436 0.765 0.412 CB 1.082 Z: 12 18.531 2.125 0.149 0.920 1.000 0.909 CA 1.612 12 residues pruned to eliminate duplicates Z: 116 64.926 2.326 0.813 0.532 0.870 0.609 CB 1.601 194 residues pruned to eliminate duplicates Z: 6 11.004 1.923 0.857 0.567 0.800 0.600 C 1.614 Z: 66 42.984 2.129 0.774 0.563 0.892 0.631 CB 1.489 66 residues pruned to eliminate duplicates Z: 66 53.345 2.271 1.016 0.533 0.892 0.585 CB 1.568 65 residues pruned to eliminate duplicates Z: 10 19.663 2.163 0.680 0.885 1.000 0.889 CB 1.303 10 residues pruned to eliminate duplicates Z: 21 30.474 2.012 0.726 0.904 1.000 0.850 CB 1.397 21 residues pruned to eliminate duplicates Z: 80 58.197 2.355 0.813 0.504 0.924 0.608 CB 1.653 80 residues pruned to eliminate duplicates Z: 21 32.394 1.993 0.827 0.922 1.000 0.650 CB 1.399 21 residues pruned to eliminate duplicates Z: 17 21.613 1.926 1.130 0.816 0.938 0.812 CB 1.068 Z: 13 15.649 2.038 0.041 0.884 0.917 0.833 CA 1.678 13 residues pruned to eliminate duplicates Z: 12 21.440 2.195 0.919 0.822 0.818 0.636 CB 1.419 12 residues pruned to eliminate duplicates Z: 26 28.442 2.115 1.087 0.762 0.920 0.640 CB 1.110 17 residues pruned to eliminate duplicates Z: 17 26.838 1.998 1.185 0.874 1.000 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 43 35.531 2.186 0.954 0.505 0.905 0.524 CB 1.411 43 residues pruned to eliminate duplicates Z: 10 13.765 1.895 1.134 0.493 0.778 0.556 CB 1.468 8 residues pruned to eliminate duplicates Z: 38 22.923 1.909 0.726 0.565 0.892 0.541 CB 1.204 Z: 49 43.608 2.280 0.866 0.546 0.896 0.562 CB 1.579 49 residues pruned to eliminate duplicates Z: 12 22.875 2.120 0.413 0.925 1.000 0.909 CB 1.616 12 residues pruned to eliminate duplicates Z: 17 30.643 2.022 1.439 0.876 1.000 0.750 CB 1.129 17 residues pruned to eliminate duplicates Z: 13 16.040 2.031 0.740 0.441 0.917 0.750 CB 1.519 Z: 114 58.575 2.146 0.774 0.601 0.920 0.611 CB 1.429 109 residues pruned to eliminate duplicates Z: 14 20.838 2.128 0.970 0.481 0.923 0.385 CB 1.524 15 residues pruned to eliminate duplicates Z: 56 35.391 2.194 0.658 0.481 0.855 0.527 CB 1.565 42 residues pruned to eliminate duplicates Z: 58 42.492 2.272 0.843 0.489 0.842 0.561 CB 1.614 58 residues pruned to eliminate duplicates Z: 63 47.360 2.321 0.833 0.500 0.903 0.565 CB 1.566 63 residues pruned to eliminate duplicates Z: 11 19.162 2.034 0.617 0.690 1.000 0.900 CB 1.548 11 residues pruned to eliminate duplicates Z: 7 9.698 1.809 1.030 0.469 0.833 0.500 CA 1.335 7 residues pruned to eliminate duplicates Z: 38 45.618 2.419 1.035 0.567 0.919 0.676 CB 1.554 38 residues pruned to eliminate duplicates Z: 21 30.359 2.009 0.779 0.906 1.000 0.350 CB 1.351 21 residues pruned to eliminate duplicates Z: 32 31.382 2.139 0.965 0.627 0.903 0.710 CB 1.317 35 residues pruned to eliminate duplicates Z: 28 27.770 2.172 1.085 0.487 0.815 0.556 CB 1.468 28 residues pruned to eliminate duplicates Z: 12 19.291 2.084 0.241 0.882 1.000 0.727 CA 1.628 12 residues pruned to eliminate duplicates Z: 9 25.223 2.280 0.693 0.859 1.000 0.875 CA 1.700 9 residues pruned to eliminate duplicates Z: 6 10.144 1.957 0.117 0.824 1.000 0.800 CA 1.568 6 residues pruned to eliminate duplicates Z: 40 31.395 2.050 0.843 0.694 0.949 0.692 CB 1.175 36 residues pruned to eliminate duplicates Z: 8 11.744 1.840 0.499 0.718 0.857 0.714 CA 1.541 8 residues pruned to eliminate duplicates Z: 17 13.673 1.955 0.598 0.406 0.812 0.562 CB 1.486 11 residues pruned to eliminate duplicates Z: 64 46.976 2.287 0.795 0.515 0.905 0.540 CB 1.569 64 residues pruned to eliminate duplicates Z: 27 26.391 2.053 1.029 0.749 0.923 0.769 CB 1.078 27 residues pruned to eliminate duplicates Z: 27 26.528 2.215 0.873 0.482 0.885 0.538 CB 1.444 27 residues pruned to eliminate duplicates Z: 11 21.847 2.098 0.856 0.939 1.000 1.000 CA 1.233 11 residues pruned to eliminate duplicates Z: 21 31.143 2.001 0.822 0.899 1.000 0.400 CB 1.366 21 residues pruned to eliminate duplicates Z: 57 51.717 2.335 1.061 0.563 0.857 0.714 CB 1.575 103 residues pruned to eliminate duplicates Z: 38 43.495 2.381 1.058 0.536 0.892 0.541 CB 1.580 38 residues pruned to eliminate duplicates Z: 93 62.527 2.211 0.948 0.616 0.891 0.663 CB 1.522 92 residues pruned to eliminate duplicates Z: 8 11.520 1.781 0.521 0.794 0.857 0.571 CA 1.449 8 residues pruned to eliminate duplicates Z: 21 15.419 2.051 0.829 0.315 0.700 0.450 CB 1.611 21 residues pruned to eliminate duplicates Z: 10 17.670 2.128 0.610 0.902 0.889 0.889 CB 1.379 10 residues pruned to eliminate duplicates Z: 10 8.432 2.026 0.616 0.432 0.667 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 6 7.065 1.808 1.108 0.624 0.800 0.800 CB 0.922 6 residues pruned to eliminate duplicates Z: 37 31.147 2.056 0.872 0.637 0.944 0.611 CB 1.256 Z: 22 17.875 2.084 0.930 0.389 0.810 0.524 CB 1.347 22 residues pruned to eliminate duplicates Z: 80 59.843 2.365 0.975 0.517 0.886 0.646 CB 1.600 80 residues pruned to eliminate duplicates Z: 85 51.882 2.190 0.774 0.566 0.917 0.583 CB 1.491 85 residues pruned to eliminate duplicates Z: 7 5.489 1.709 0.096 0.844 0.833 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 31 37.834 2.133 0.961 0.792 0.900 0.600 CB 1.420 31 residues pruned to eliminate duplicates Z: 11 15.967 2.170 0.684 0.823 0.900 0.600 CB 1.161 11 residues pruned to eliminate duplicates Z: 8 7.511 1.744 0.360 0.446 1.000 0.857 CB 1.265 8 residues pruned to eliminate duplicates Z: 8 13.011 1.935 1.100 0.478 0.714 0.429 N 1.733 8 residues pruned to eliminate duplicates Z: 16 13.198 1.969 0.983 0.457 0.800 0.467 CB 1.140 16 residues pruned to eliminate duplicates Z: 7 11.996 1.832 0.521 0.811 1.000 0.667 CB 1.341 7 residues pruned to eliminate duplicates Z: 27 17.686 1.926 0.890 0.308 0.769 0.538 CA 1.533 27 residues pruned to eliminate duplicates Z: 7 4.601 1.818 -0.188 0.579 1.000 0.500 CB 1.179 Z: 7 9.446 1.942 1.291 0.667 0.833 0.500 CB 0.891 6 residues pruned to eliminate duplicates Z: 12 13.967 1.738 0.340 0.928 1.000 0.909 CB 1.266 12 residues pruned to eliminate duplicates Z: 49 47.579 2.328 0.905 0.585 0.938 0.688 CB 1.522 49 residues pruned to eliminate duplicates Z: 14 19.510 2.125 0.855 0.601 0.846 0.615 CB 1.474 14 residues pruned to eliminate duplicates Z: 12 20.470 2.137 0.260 0.921 1.000 0.636 CB 1.613 12 residues pruned to eliminate duplicates Z: 6 4.823 1.946 0.608 0.469 0.800 0.400 CB 0.889 Z: 21 25.891 2.001 0.503 0.915 1.000 0.800 CB 1.360 21 residues pruned to eliminate duplicates Z: 11 25.137 2.337 1.076 0.563 0.900 0.800 CB 1.712 11 residues pruned to eliminate duplicates Z: 56 47.063 2.329 0.830 0.550 0.855 0.545 CB 1.659 93 residues pruned to eliminate duplicates Z: 21 27.052 2.007 0.569 0.906 1.000 0.700 CB 1.366 21 residues pruned to eliminate duplicates Z: 83 51.877 2.211 0.790 0.579 0.902 0.646 CB 1.486 83 residues pruned to eliminate duplicates Z: 42 29.980 2.159 0.709 0.466 0.854 0.537 CB 1.538 42 residues pruned to eliminate duplicates Z: 10 10.999 1.902 0.735 0.540 0.778 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 85 57.430 2.348 0.725 0.538 0.905 0.571 CB 1.648 85 residues pruned to eliminate duplicates Z: 12 14.990 1.739 0.657 0.928 1.000 0.727 CB 1.098 12 residues pruned to eliminate duplicates Z: 40 47.428 2.314 1.064 0.564 0.897 0.538 CB 1.665 40 residues pruned to eliminate duplicates Z: 8 8.362 1.800 0.364 0.659 0.714 0.714 CA 1.555 8 residues pruned to eliminate duplicates Z: 84 66.820 2.322 0.960 0.565 0.940 0.578 CB 1.611 84 residues pruned to eliminate duplicates Z: 8 8.605 1.871 0.577 0.439 0.857 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 12 8.348 1.698 0.512 0.430 0.818 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 21 27.377 2.001 0.613 0.913 0.950 0.850 CA 1.413 21 residues pruned to eliminate duplicates Z: 29 17.535 1.795 0.800 0.588 0.786 0.643 CB 1.200 28 residues pruned to eliminate duplicates Z: 85 49.813 2.193 0.763 0.562 0.917 0.619 CB 1.445 85 residues pruned to eliminate duplicates Z: 6 6.259 1.972 -0.323 0.843 1.000 1.000 CB 1.561 Z: 15 18.091 2.095 0.835 0.494 0.929 0.357 CB 1.363 15 residues pruned to eliminate duplicates Z: 7 4.369 1.786 0.357 0.350 0.833 0.333 CA 1.040 Z: 113 56.427 2.140 0.717 0.602 0.893 0.625 CB 1.475 113 residues pruned to eliminate duplicates Z: 65 45.321 2.256 0.892 0.536 0.859 0.562 CB 1.491 65 residues pruned to eliminate duplicates Z: 16 13.917 1.791 0.627 0.543 0.933 0.667 CB 1.267 8 residues pruned to eliminate duplicates Z: 8 23.557 2.259 1.378 0.586 0.857 0.714 C 1.781 8 residues pruned to eliminate duplicates Z: 27 16.024 1.759 0.534 0.580 0.885 0.654 CB 1.219 27 residues pruned to eliminate duplicates Z: 7 10.061 1.808 0.821 0.857 0.833 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 8.999 1.817 0.603 0.779 1.000 0.600 CA 1.080 6 residues pruned to eliminate duplicates Z: 64 51.004 2.271 0.956 0.549 0.905 0.651 CB 1.523 64 residues pruned to eliminate duplicates Z: 62 37.611 2.063 0.693 0.550 0.934 0.639 CB 1.406 62 residues pruned to eliminate duplicates Z: 66 38.680 2.064 0.784 0.569 0.892 0.538 CB 1.366 130 residues pruned to eliminate duplicates Z: 17 23.676 2.001 0.995 0.861 1.000 0.750 CB 1.089 Z: 45 41.308 2.357 0.847 0.533 0.864 0.568 CB 1.603 57 residues pruned to eliminate duplicates Z: 22 16.445 1.895 0.224 0.864 0.905 0.762 CB 1.253 22 residues pruned to eliminate duplicates Z: 38 28.549 2.221 0.363 0.613 0.892 0.622 CB 1.563 38 residues pruned to eliminate duplicates Z: 16 9.235 1.787 0.352 0.477 0.800 0.467 CB 1.263 Z: 7 6.641 1.830 0.069 0.689 0.833 0.500 CA 1.398 7 residues pruned to eliminate duplicates Z: 16 11.016 1.775 0.437 0.553 0.800 0.533 CB 1.324 Z: 6 5.084 1.916 0.256 0.472 1.000 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 94 44.602 2.121 0.745 0.515 0.882 0.591 CB 1.396 94 residues pruned to eliminate duplicates Z: 7 6.234 1.679 0.207 0.678 1.000 0.833 CB 1.065 Z: 21 24.330 1.956 0.473 0.911 1.000 0.900 CA 1.339 21 residues pruned to eliminate duplicates Z: 15 11.906 1.855 0.467 0.438 1.000 0.500 CB 1.246 14 residues pruned to eliminate duplicates Z: 10 9.457 2.048 0.701 0.431 0.778 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 46 44.371 2.175 0.893 0.665 0.911 0.578 CB 1.514 46 residues pruned to eliminate duplicates Z: 9 10.887 1.839 0.502 0.626 0.875 0.750 CB 1.414 Z: 7 6.186 1.633 0.606 0.824 0.833 0.333 CB 0.873 Z: 20 21.829 1.925 0.755 0.873 1.000 0.895 CB 1.080 20 residues pruned to eliminate duplicates Z: 37 36.815 2.315 0.830 0.503 0.889 0.639 CB 1.624 37 residues pruned to eliminate duplicates Z: 17 9.735 1.717 0.534 0.486 0.875 0.500 CB 1.071 15 residues pruned to eliminate duplicates Z: 72 55.593 2.310 0.877 0.558 0.915 0.620 CB 1.570 72 residues pruned to eliminate duplicates Z: 13 22.180 2.033 0.605 0.888 0.917 0.500 CB 1.542 13 residues pruned to eliminate duplicates Z: 45 28.540 2.136 0.641 0.441 0.841 0.568 CB 1.552 45 residues pruned to eliminate duplicates Z: 11 26.212 2.111 0.966 0.912 0.900 0.600 CA 1.571 11 residues pruned to eliminate duplicates Z: 12 25.231 2.045 1.123 0.838 0.909 0.364 CB 1.440 12 residues pruned to eliminate duplicates Z: 21 22.858 1.934 0.519 0.877 1.000 0.600 CB 1.264 21 residues pruned to eliminate duplicates Z: 8 9.552 2.133 0.121 0.543 1.000 0.714 CB 1.447 Z: 12 24.640 2.072 0.757 0.875 1.000 0.727 CB 1.485 12 residues pruned to eliminate duplicates Z: 93 57.339 2.294 0.875 0.511 0.870 0.587 CB 1.582 93 residues pruned to eliminate duplicates Z: 11 6.353 1.791 0.477 0.291 0.700 0.400 C 1.372 11 residues pruned to eliminate duplicates Z: 11 17.249 1.971 1.156 0.617 0.900 0.700 CB 1.277 10 residues pruned to eliminate duplicates Z: 8 11.100 1.751 0.954 0.515 0.857 0.571 CB 1.409 Z: 11 11.312 1.829 0.084 0.933 1.000 0.900 CB 1.260 Z: 15 9.785 1.538 0.188 0.885 0.929 0.714 CB 1.114 11 residues pruned to eliminate duplicates Z: 12 25.296 2.104 0.555 0.929 1.000 0.818 CA 1.631 12 residues pruned to eliminate duplicates Z: 12 12.749 1.735 0.311 0.933 1.000 0.818 CB 1.178 12 residues pruned to eliminate duplicates Z: 10 21.203 2.102 0.885 0.638 1.000 1.000 CB 1.568 Z: 17 21.930 1.979 1.013 0.858 1.000 0.562 CB 1.014 17 residues pruned to eliminate duplicates Z: 30 25.716 2.182 0.445 0.613 0.862 0.690 CB 1.579 30 residues pruned to eliminate duplicates Z: 7 6.735 1.465 0.410 0.538 1.000 0.333 O 1.282 7 residues pruned to eliminate duplicates Z: 12 7.479 1.612 0.359 0.586 0.909 0.818 CB 1.043 12 residues pruned to eliminate duplicates Z: 35 33.609 2.049 0.866 0.695 0.912 0.471 CB 1.384 35 residues pruned to eliminate duplicates Z: 6 9.056 1.676 0.287 0.814 1.000 0.800 C 1.430 6 residues pruned to eliminate duplicates Z: 8 3.565 1.772 0.054 0.267 0.714 0.571 C 1.316 Z: 7 10.401 1.985 0.530 0.480 1.000 0.833 CA 1.427 7 residues pruned to eliminate duplicates Z: 26 13.724 1.759 0.302 0.603 0.880 0.680 CB 1.234 22 residues pruned to eliminate duplicates Z: 33 27.987 2.237 0.931 0.487 0.812 0.469 CB 1.428 33 residues pruned to eliminate duplicates Z: 83 56.137 2.342 0.890 0.536 0.890 0.646 CB 1.518 83 residues pruned to eliminate duplicates Z: 9 9.519 1.656 0.460 0.553 1.000 0.750 CA 1.323 Z: 57 55.988 2.331 1.092 0.567 0.893 0.625 CB 1.610 67 residues pruned to eliminate duplicates Z: 47 38.070 2.291 0.874 0.502 0.891 0.500 CB 1.464 47 residues pruned to eliminate duplicates Z: 31 20.387 1.874 0.630 0.627 0.867 0.500 CB 1.248 31 residues pruned to eliminate duplicates Z: 6 7.224 1.500 1.970 0.487 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 6 6.113 2.107 -0.179 0.585 0.800 0.400 N 1.820 Z: 9 25.377 2.320 0.661 0.879 1.000 0.750 CA 1.689 9 residues pruned to eliminate duplicates Z: 21 27.482 1.991 0.607 0.915 1.000 0.800 CA 1.357 21 residues pruned to eliminate duplicates Z: 12 10.718 1.737 0.025 0.938 1.000 0.909 CA 1.263 12 residues pruned to eliminate duplicates Z: 14 25.462 2.155 0.780 0.929 1.000 0.923 CB 1.288 14 residues pruned to eliminate duplicates Z: 21 21.476 1.950 0.837 0.451 0.950 0.650 CB 1.484 12 residues pruned to eliminate duplicates Z: 36 56.384 2.444 1.245 0.633 0.943 0.800 CB 1.627 36 residues pruned to eliminate duplicates Z: 6 2.774 1.666 0.158 0.419 0.600 0.200 CB 1.166 Z: 47 44.785 2.322 0.773 0.559 0.935 0.630 CB 1.621 47 residues pruned to eliminate duplicates Z: 54 30.274 2.201 0.596 0.481 0.774 0.566 CB 1.561 54 residues pruned to eliminate duplicates Z: 10 28.919 2.272 1.136 0.624 1.000 0.778 CA 1.766 10 residues pruned to eliminate duplicates Z: 20 14.730 1.889 0.690 0.466 0.947 0.526 CB 1.157 15 residues pruned to eliminate duplicates Z: 21 17.825 1.991 0.669 0.499 0.850 0.700 CB 1.412 21 residues pruned to eliminate duplicates Z: 15 8.288 1.789 0.496 0.315 0.929 0.571 CB 1.094 15 residues pruned to eliminate duplicates Z: 21 22.217 1.929 0.408 0.905 1.000 0.900 CA 1.302 21 residues pruned to eliminate duplicates Z: 6 5.709 1.454 0.880 0.538 0.800 0.800 CA 1.125 5 residues pruned to eliminate duplicates Z: 7 7.294 1.811 0.022 0.586 1.000 0.833 C 1.481 7 residues pruned to eliminate duplicates Z: 20 24.425 2.021 0.452 0.909 0.947 0.895 CA 1.431 20 residues pruned to eliminate duplicates Z: 6 6.160 1.731 0.437 0.696 1.000 1.000 CB 0.926 Z: 51 40.791 2.209 0.821 0.563 0.860 0.500 CB 1.569 51 residues pruned to eliminate duplicates Z: 6 3.103 1.641 -0.172 0.655 0.800 0.800 N 1.106 Z: 36 27.046 2.092 0.734 0.422 0.914 0.543 CB 1.495 34 residues pruned to eliminate duplicates Z: 17 18.130 2.072 0.589 0.728 0.812 0.500 CB 1.380 17 residues pruned to eliminate duplicates Z: 11 13.440 1.778 0.636 0.923 0.900 0.500 CB 1.141 11 residues pruned to eliminate duplicates Z: 46 36.682 2.268 0.723 0.513 0.889 0.556 CB 1.554 46 residues pruned to eliminate duplicates Z: 11 5.039 1.437 0.656 0.408 0.700 0.600 CA 1.054 11 residues pruned to eliminate duplicates Z: 21 27.197 2.238 0.793 0.593 0.850 0.650 CB 1.631 21 residues pruned to eliminate duplicates Z: 38 38.094 2.282 0.969 0.512 0.892 0.514 CB 1.544 38 residues pruned to eliminate duplicates Z: 7 2.684 1.685 -0.096 0.475 1.000 0.500 CB 0.738 7 residues pruned to eliminate duplicates Z: 20 25.254 2.198 0.458 0.673 0.895 0.789 CB 1.722 20 residues pruned to eliminate duplicates Z: 16 8.623 1.905 0.630 0.252 0.667 0.467 CB 1.431 16 residues pruned to eliminate duplicates Z: 7 6.903 1.861 -0.077 0.681 1.000 0.500 CB 1.389 Z: 7 3.477 1.864 -0.174 0.413 0.833 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 33 42.180 2.232 1.211 0.596 0.938 0.594 CB 1.471 33 residues pruned to eliminate duplicates Z: 36 23.959 2.137 0.861 0.399 0.829 0.543 CB 1.367 36 residues pruned to eliminate duplicates Z: 37 29.332 2.171 0.928 0.422 0.861 0.611 CB 1.471 37 residues pruned to eliminate duplicates Z: 7 3.504 1.792 0.134 0.324 0.667 0.167 N 1.281 Z: 12 20.853 1.848 0.522 0.861 1.000 0.455 CA 1.643 12 residues pruned to eliminate duplicates Z: 7 6.924 2.049 1.080 0.140 0.833 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 11 13.194 1.805 0.303 0.937 1.000 1.000 CB 1.236 11 residues pruned to eliminate duplicates Z: 51 43.590 2.197 0.903 0.560 0.920 0.680 CB 1.511 86 residues pruned to eliminate duplicates Z: 12 13.592 1.670 0.660 0.901 1.000 0.636 CB 1.055 Z: 13 27.548 2.037 0.737 0.896 1.000 0.583 CB 1.610 13 residues pruned to eliminate duplicates Z: 6 8.536 1.648 0.796 0.649 1.000 0.800 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 4.173 1.980 -0.458 0.860 1.000 1.000 CB 1.279 6 residues pruned to eliminate duplicates Z: 13 11.206 1.604 0.255 0.904 1.000 0.750 CA 1.145 13 residues pruned to eliminate duplicates Z: 19 22.647 2.031 0.819 0.505 0.889 0.667 CB 1.617 19 residues pruned to eliminate duplicates Z: 47 40.420 2.276 0.904 0.507 0.891 0.674 CB 1.532 47 residues pruned to eliminate duplicates Z: 8 2.693 1.642 0.149 0.253 0.571 0.286 CB 1.253 Z: 23 16.366 2.078 0.794 0.345 0.773 0.500 CB 1.433 23 residues pruned to eliminate duplicates 8 1.832 1.774 0.774 0.432 0.714 0.571 CB 0.331 ? Z: 12 9.871 1.713 0.008 0.938 1.000 1.000 CB 1.199 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.995 1.822 0.447 0.727 0.857 0.857 CA 1.499 8 residues pruned to eliminate duplicates Z: 9 10.348 1.813 0.432 0.636 0.875 0.750 CB 1.417 9 residues pruned to eliminate duplicates Z: 9 10.841 1.831 0.658 0.535 0.875 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 6 2.711 1.254 0.489 0.279 1.000 0.600 CA 0.833 6 residues pruned to eliminate duplicates Z: 6 4.032 1.431 0.650 0.293 1.000 0.200 CA 0.963 6 residues pruned to eliminate duplicates Z: 22 19.141 2.007 0.807 0.475 1.000 0.571 CB 1.182 22 residues pruned to eliminate duplicates Z: 12 13.231 2.052 0.785 0.391 0.818 0.455 CB 1.494 12 residues pruned to eliminate duplicates Z: 16 16.711 2.048 0.890 0.363 0.933 0.400 CB 1.384 16 residues pruned to eliminate duplicates Z: 20 17.869 1.978 0.870 0.390 0.895 0.579 CB 1.392 20 residues pruned to eliminate duplicates Z: 19 14.753 1.977 0.693 0.355 0.889 0.333 CB 1.367 19 residues pruned to eliminate duplicates Z: 22 12.353 1.831 0.736 0.356 0.810 0.571 CB 1.224 22 residues pruned to eliminate duplicates Z: 42 43.840 2.141 0.829 0.725 0.902 0.683 CB 1.582 42 residues pruned to eliminate duplicates Z: 22 22.205 1.961 0.444 0.827 0.952 0.714 CA 1.355 22 residues pruned to eliminate duplicates Z: 41 36.160 2.165 0.800 0.663 0.850 0.700 CB 1.483 41 residues pruned to eliminate duplicates Z: 28 39.474 2.211 0.815 0.814 0.926 0.778 CB 1.555 28 residues pruned to eliminate duplicates Z: 23 26.940 1.872 0.780 0.849 0.955 0.727 CB 1.339 23 residues pruned to eliminate duplicates Z: 21 29.285 1.994 0.777 0.865 1.000 0.800 CA 1.354 21 residues pruned to eliminate duplicates Z: 110 62.097 2.184 0.784 0.626 0.908 0.606 CB 1.492 122 residues pruned to eliminate duplicates Z: 33 35.853 2.070 0.749 0.755 0.969 0.781 CB 1.440 33 residues pruned to eliminate duplicates Z: 30 40.829 2.149 0.874 0.817 0.966 0.793 CB 1.481 30 residues pruned to eliminate duplicates Z: 32 36.768 2.070 0.903 0.771 0.935 0.613 CB 1.410 32 residues pruned to eliminate duplicates Z: 31 35.413 2.119 0.849 0.787 0.867 0.600 CB 1.480 31 residues pruned to eliminate duplicates Z: 31 37.481 2.096 0.893 0.776 0.933 0.600 CB 1.448 31 residues pruned to eliminate duplicates Z: 93 62.750 2.236 0.898 0.615 0.902 0.609 CB 1.532 93 residues pruned to eliminate duplicates Z: 40 39.718 2.164 0.785 0.673 0.923 0.667 CB 1.520 40 residues pruned to eliminate duplicates Z: 30 39.484 2.134 0.917 0.796 0.966 0.483 CB 1.432 30 residues pruned to eliminate duplicates Z: 41 40.620 2.171 0.906 0.718 0.875 0.650 CB 1.456 41 residues pruned to eliminate duplicates Z: 88 59.836 2.226 0.899 0.601 0.908 0.575 CB 1.518 88 residues pruned to eliminate duplicates Z: 21 33.485 2.007 0.969 0.917 1.000 0.800 CB 1.337 21 residues pruned to eliminate duplicates Z: 30 43.733 2.133 1.139 0.791 0.966 0.621 CB 1.429 30 residues pruned to eliminate duplicates Z: 40 45.128 2.162 1.037 0.717 0.949 0.718 CB 1.422 40 residues pruned to eliminate duplicates Z: 42 39.355 2.100 0.972 0.684 0.878 0.634 CB 1.428 42 residues pruned to eliminate duplicates Z: 31 43.795 2.140 1.059 0.798 0.967 0.667 CB 1.446 31 residues pruned to eliminate duplicates Z: 34 40.748 2.068 1.083 0.733 0.939 0.515 CB 1.423 33 residues pruned to eliminate duplicates Z: 41 38.941 2.138 0.852 0.711 0.900 0.650 CB 1.426 41 residues pruned to eliminate duplicates Z: 29 40.421 2.165 0.953 0.794 0.964 0.714 CB 1.447 33 residues pruned to eliminate duplicates Z: 30 42.978 2.147 0.992 0.809 0.966 0.690 CB 1.476 30 residues pruned to eliminate duplicates Z: 32 39.274 2.087 0.919 0.785 0.968 0.677 CB 1.416 32 residues pruned to eliminate duplicates Z: 41 41.434 2.153 0.901 0.696 0.900 0.725 CB 1.487 41 residues pruned to eliminate duplicates Z: 92 59.806 2.232 0.911 0.603 0.890 0.538 CB 1.498 92 residues pruned to eliminate duplicates Z: 13 17.793 2.228 0.821 0.469 0.833 0.750 CA 1.567 13 residues pruned to eliminate duplicates Z: 48 40.228 2.145 0.890 0.652 0.872 0.574 CB 1.440 48 residues pruned to eliminate duplicates Z: 14 19.354 2.169 0.807 0.456 0.846 0.769 CB 1.693 14 residues pruned to eliminate duplicates Z: 58 48.721 2.323 0.963 0.505 0.877 0.544 CB 1.605 58 residues pruned to eliminate duplicates Z: 15 14.245 1.921 0.605 0.417 0.929 0.571 CB 1.451 15 residues pruned to eliminate duplicates Z: 41 36.574 2.261 0.872 0.477 0.900 0.650 CB 1.554 41 residues pruned to eliminate duplicates Z: 85 46.618 2.186 0.747 0.531 0.881 0.607 CB 1.467 85 residues pruned to eliminate duplicates Z: 88 62.536 2.251 0.906 0.598 0.897 0.586 CB 1.587 88 residues pruned to eliminate duplicates Z: 58 50.224 2.307 0.829 0.556 0.912 0.667 CB 1.637 58 residues pruned to eliminate duplicates Z: 59 46.186 2.295 0.816 0.524 0.897 0.655 CB 1.584 59 residues pruned to eliminate duplicates Z: 85 49.945 2.188 0.756 0.559 0.881 0.560 CB 1.519 85 residues pruned to eliminate duplicates Z: 85 51.984 2.204 0.787 0.558 0.893 0.655 CB 1.525 85 residues pruned to eliminate duplicates Z: 56 47.422 2.362 0.858 0.537 0.873 0.618 CB 1.610 56 residues pruned to eliminate duplicates Z: 58 48.649 2.295 0.896 0.545 0.912 0.649 CB 1.553 58 residues pruned to eliminate duplicates Z: 52 42.262 2.297 0.818 0.522 0.882 0.588 CB 1.571 52 residues pruned to eliminate duplicates Z: 85 50.025 2.199 0.740 0.576 0.869 0.607 CB 1.526 85 residues pruned to eliminate duplicates Z: 81 47.993 2.187 0.733 0.563 0.875 0.575 CB 1.521 81 residues pruned to eliminate duplicates Z: 90 50.686 2.142 0.732 0.561 0.921 0.607 CB 1.482 90 residues pruned to eliminate duplicates Z: 62 52.586 2.328 0.934 0.554 0.902 0.574 CB 1.574 62 residues pruned to eliminate duplicates Z: 52 39.980 2.244 0.846 0.501 0.863 0.588 CB 1.565 52 residues pruned to eliminate duplicates Z: 93 62.337 2.214 0.905 0.610 0.891 0.717 CB 1.557 93 residues pruned to eliminate duplicates Z: 82 52.382 2.231 0.769 0.578 0.901 0.667 CB 1.518 82 residues pruned to eliminate duplicates Z: 56 50.123 2.350 0.879 0.538 0.909 0.691 CB 1.622 56 residues pruned to eliminate duplicates Z: 84 51.531 2.199 0.788 0.569 0.892 0.614 CB 1.509 84 residues pruned to eliminate duplicates Z: 110 66.938 2.196 0.883 0.632 0.917 0.578 CB 1.493 108 residues pruned to eliminate duplicates Z: 82 54.585 2.203 0.798 0.582 0.926 0.617 CB 1.530 82 residues pruned to eliminate duplicates Z: 59 41.718 2.208 0.747 0.565 0.897 0.690 CB 1.486 59 residues pruned to eliminate duplicates Z: 48 47.428 2.316 0.969 0.554 0.915 0.511 CB 1.573 48 residues pruned to eliminate duplicates Z: 67 39.758 2.142 0.741 0.550 0.848 0.576 CB 1.473 67 residues pruned to eliminate duplicates Z: 48 41.358 2.293 0.867 0.519 0.894 0.532 CB 1.548 48 residues pruned to eliminate duplicates Z: 40 44.021 2.320 1.035 0.555 0.872 0.667 CB 1.623 40 residues pruned to eliminate duplicates Z: 81 53.318 2.214 0.804 0.588 0.900 0.675 CB 1.525 81 residues pruned to eliminate duplicates Z: 39 47.251 2.347 1.042 0.544 0.895 0.553 CB 1.712 39 residues pruned to eliminate duplicates Z: 37 43.014 2.332 0.977 0.577 0.917 0.639 CB 1.575 37 residues pruned to eliminate duplicates Z: 67 47.421 2.173 0.868 0.583 0.909 0.606 CB 1.461 67 residues pruned to eliminate duplicates Z: 40 42.269 2.336 0.967 0.552 0.897 0.564 CB 1.560 40 residues pruned to eliminate duplicates Z: 41 43.877 2.284 1.107 0.501 0.875 0.600 CB 1.645 41 residues pruned to eliminate duplicates Z: 92 63.405 2.246 0.930 0.590 0.912 0.582 CB 1.543 92 residues pruned to eliminate duplicates Z: 59 47.891 2.294 0.951 0.527 0.879 0.517 CB 1.556 59 residues pruned to eliminate duplicates Z: 49 48.034 2.366 1.002 0.532 0.875 0.625 CB 1.622 49 residues pruned to eliminate duplicates Z: 35 40.669 2.323 0.926 0.537 0.882 0.676 CB 1.704 35 residues pruned to eliminate duplicates Z: 58 51.239 2.325 0.971 0.520 0.912 0.596 CB 1.592 58 residues pruned to eliminate duplicates Z: 41 45.544 2.353 1.027 0.546 0.900 0.525 CB 1.605 41 residues pruned to eliminate duplicates Z: 40 46.533 2.318 1.085 0.554 0.923 0.615 CB 1.584 40 residues pruned to eliminate duplicates Z: 86 63.900 2.420 0.801 0.545 0.906 0.647 CB 1.680 86 residues pruned to eliminate duplicates Z: 81 64.155 2.403 0.932 0.541 0.900 0.650 CB 1.650 80 residues pruned to eliminate duplicates Z: 6 11.847 1.865 1.556 0.369 1.000 0.600 CA 1.279 6 residues pruned to eliminate duplicates Z: 101 53.840 2.277 0.703 0.511 0.860 0.630 CB 1.597 56 residues pruned to eliminate duplicates Z: 91 65.968 2.361 0.874 0.534 0.911 0.644 CB 1.668 91 residues pruned to eliminate duplicates Z: 67 50.504 2.365 0.656 0.561 0.909 0.621 CB 1.645 67 residues pruned to eliminate duplicates Z: 68 55.106 2.375 0.715 0.578 0.940 0.687 CB 1.630 68 residues pruned to eliminate duplicates Z: 94 66.537 2.376 0.808 0.567 0.914 0.667 CB 1.648 94 residues pruned to eliminate duplicates Z: 60 56.522 2.432 0.762 0.581 0.932 0.661 CB 1.704 60 residues pruned to eliminate duplicates Z: 43 46.850 2.350 1.048 0.494 0.929 0.571 CB 1.627 43 residues pruned to eliminate duplicates Z: 45 44.453 2.333 0.922 0.537 0.909 0.568 CB 1.586 45 residues pruned to eliminate duplicates Z: 41 44.473 2.417 0.973 0.536 0.900 0.550 CB 1.582 41 residues pruned to eliminate duplicates Z: 125 66.957 2.317 0.826 0.482 0.895 0.589 CB 1.616 125 residues pruned to eliminate duplicates Z: 138 78.039 2.281 0.848 0.575 0.927 0.569 CB 1.587 138 residues pruned to eliminate duplicates Z: 66 52.630 2.329 0.743 0.534 0.954 0.600 CB 1.630 66 residues pruned to eliminate duplicates Z: 71 52.687 2.354 0.772 0.570 0.857 0.629 CB 1.647 71 residues pruned to eliminate duplicates Z: 82 63.502 2.390 0.951 0.528 0.877 0.630 CB 1.678 82 residues pruned to eliminate duplicates Z: 56 55.733 2.417 0.956 0.526 0.964 0.582 CB 1.608 56 residues pruned to eliminate duplicates Z: 77 56.795 2.363 0.761 0.556 0.921 0.618 CB 1.610 77 residues pruned to eliminate duplicates Z: 97 66.446 2.403 0.939 0.512 0.875 0.615 CB 1.644 97 residues pruned to eliminate duplicates Z: 38 45.106 2.464 0.935 0.507 0.946 0.649 CB 1.633 38 residues pruned to eliminate duplicates Z: 52 54.165 2.430 0.966 0.565 0.902 0.588 CB 1.652 52 residues pruned to eliminate duplicates Z: 50 48.275 2.348 1.016 0.512 0.898 0.612 CB 1.603 50 residues pruned to eliminate duplicates Z: 45 51.322 2.409 1.030 0.556 0.932 0.614 CB 1.608 45 residues pruned to eliminate duplicates Z: 48 41.057 2.322 1.064 0.495 0.894 0.574 CB 1.405 48 residues pruned to eliminate duplicates Z: 77 67.642 2.442 1.029 0.542 0.908 0.658 CB 1.656 77 residues pruned to eliminate duplicates Z: 82 52.945 2.322 0.793 0.487 0.901 0.593 CB 1.588 82 residues pruned to eliminate duplicates Z: 82 54.592 2.242 1.033 0.562 0.889 0.593 CB 1.410 99 residues pruned to eliminate duplicates Z: 88 54.654 2.312 0.777 0.534 0.862 0.598 CB 1.600 88 residues pruned to eliminate duplicates Z: 61 54.932 2.370 0.913 0.561 0.900 0.617 CB 1.637 61 residues pruned to eliminate duplicates Z: 36 47.683 2.456 1.140 0.555 0.886 0.600 CB 1.641 36 residues pruned to eliminate duplicates Z: 98 70.844 2.404 0.863 0.575 0.897 0.639 CB 1.666 98 residues pruned to eliminate duplicates Z: 76 52.235 2.338 0.774 0.529 0.880 0.627 CB 1.606 76 residues pruned to eliminate duplicates Z: 87 62.120 2.307 0.989 0.575 0.919 0.663 CB 1.478 87 residues pruned to eliminate duplicates Z: 63 54.472 2.380 1.013 0.539 0.839 0.565 CB 1.656 63 residues pruned to eliminate duplicates Z: 36 50.910 2.438 1.061 0.581 0.971 0.600 CB 1.631 36 residues pruned to eliminate duplicates Z: 87 73.853 2.403 1.078 0.553 0.942 0.640 CB 1.608 87 residues pruned to eliminate duplicates Z: 9 17.945 2.213 0.990 0.449 1.000 0.625 CA 1.519 9 residues pruned to eliminate duplicates Z: 30 27.790 2.211 0.371 0.622 0.931 0.621 CB 1.631 30 residues pruned to eliminate duplicates Z: 58 41.484 2.282 0.724 0.547 0.825 0.544 CB 1.617 58 residues pruned to eliminate duplicates Z: 14 16.434 2.288 0.560 0.478 0.846 0.538 CB 1.543 14 residues pruned to eliminate duplicates Z: 60 52.113 2.395 0.781 0.588 0.898 0.610 CB 1.627 60 residues pruned to eliminate duplicates Z: 24 27.862 2.322 0.487 0.607 0.913 0.739 CB 1.666 24 residues pruned to eliminate duplicates Z: 99 50.098 2.293 0.764 0.469 0.847 0.582 CB 1.524 99 residues pruned to eliminate duplicates Z: 45 35.887 2.228 0.618 0.521 0.886 0.614 CB 1.659 51 residues pruned to eliminate duplicates Z: 13 12.463 2.220 -0.188 0.764 0.917 0.917 CB 1.722 13 residues pruned to eliminate duplicates Z: 64 50.646 2.342 0.815 0.568 0.889 0.635 CB 1.581 64 residues pruned to eliminate duplicates Z: 63 37.597 2.187 0.589 0.526 0.887 0.597 CB 1.510 63 residues pruned to eliminate duplicates Z: 41 29.477 2.197 0.584 0.492 0.825 0.575 CB 1.636 41 residues pruned to eliminate duplicates Z: 26 30.393 2.314 0.491 0.620 0.920 0.680 CB 1.710 26 residues pruned to eliminate duplicates Z: 30 34.708 2.271 0.618 0.660 0.931 0.759 CB 1.624 30 residues pruned to eliminate duplicates Z: 29 24.099 2.107 0.470 0.574 0.893 0.643 CA 1.532 29 residues pruned to eliminate duplicates Z: 31 30.385 2.209 0.528 0.635 0.900 0.667 CB 1.609 31 residues pruned to eliminate duplicates Z: 101 64.985 2.313 0.925 0.534 0.870 0.640 CB 1.623 101 residues pruned to eliminate duplicates Z: 41 32.796 2.171 0.857 0.492 0.850 0.600 CB 1.525 18 residues pruned to eliminate duplicates Z: 18 24.329 2.045 0.397 0.820 1.000 0.647 CB 1.565 16 residues pruned to eliminate duplicates Z: 18 23.778 2.023 0.488 0.817 0.941 0.647 CB 1.546 18 residues pruned to eliminate duplicates Z: 41 33.218 2.194 0.770 0.527 0.850 0.650 CB 1.548 41 residues pruned to eliminate duplicates Z: 35 27.305 2.134 0.578 0.584 0.853 0.618 CB 1.504 35 residues pruned to eliminate duplicates Z: 50 36.647 2.186 0.677 0.497 0.918 0.653 CB 1.559 28 residues pruned to eliminate duplicates Z: 6 7.596 1.961 0.213 0.861 0.800 0.600 CB 1.311 6 residues pruned to eliminate duplicates Z: 25 23.438 2.146 0.842 0.401 0.875 0.458 CB 1.535 25 residues pruned to eliminate duplicates Z: 40 25.949 2.091 0.743 0.497 0.846 0.590 CB 1.351 40 residues pruned to eliminate duplicates Z: 24 18.143 2.145 0.864 0.353 0.783 0.522 CB 1.417 24 residues pruned to eliminate duplicates Z: 22 20.469 2.194 0.844 0.351 0.905 0.476 CB 1.435 22 residues pruned to eliminate duplicates Z: 42 36.911 2.179 0.950 0.489 0.902 0.561 CB 1.520 42 residues pruned to eliminate duplicates Z: 24 22.487 2.084 0.684 0.387 0.913 0.522 CB 1.650 30 residues pruned to eliminate duplicates Z: 6 4.035 1.842 0.794 0.196 0.800 0.000 CB 0.981 Z: 7 12.995 2.195 0.912 0.324 1.000 0.500 CA 1.533 6 residues pruned to eliminate duplicates Z: 19 24.170 2.138 1.044 0.310 0.944 0.556 CB 1.704 26 residues pruned to eliminate duplicates Z: 21 22.379 2.205 0.874 0.418 0.900 0.450 CB 1.465 21 residues pruned to eliminate duplicates Z: 21 20.711 2.131 0.799 0.306 0.900 0.600 CB 1.664 21 residues pruned to eliminate duplicates Z: 19 21.929 2.160 0.935 0.372 0.889 0.500 CB 1.596 19 residues pruned to eliminate duplicates Z: 47 37.686 2.227 0.769 0.506 0.957 0.674 CB 1.465 47 residues pruned to eliminate duplicates Z: 12 26.770 2.371 1.060 0.533 0.909 0.727 CB 1.759 12 residues pruned to eliminate duplicates Z: 85 55.476 2.286 0.862 0.535 0.905 0.643 CB 1.518 85 residues pruned to eliminate duplicates Z: 18 24.479 2.224 0.904 0.381 0.941 0.588 CB 1.690 18 residues pruned to eliminate duplicates Z: 6 6.939 1.782 0.633 0.529 0.800 0.400 CB 1.295 Z: 7 8.231 1.574 0.978 0.379 1.000 0.500 CA 1.227 7 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 23 B: 31 C: 99 D: 53 E: 8 CC for partial structure against native data = 33.03 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.528, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.746, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.761, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.767, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.774, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.776, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.779, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1706 peaks > 0.5 sigma used to seed fragment search Space for about 409 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 25.727 2.395 1.164 0.608 0.889 0.667 CB 1.680 B: 60 43.234 2.244 0.904 0.502 0.864 0.678 CB 1.520 C: 20 18.863 2.100 0.911 0.343 0.947 0.474 CB 1.350 D: 11 20.864 2.324 1.166 0.559 0.800 0.500 CB 1.547 E: 11 26.104 2.167 0.865 0.883 0.900 0.500 CB 1.641 11 residues pruned to eliminate duplicates F: 48 37.687 2.229 0.755 0.509 0.872 0.553 CB 1.597 20 residues pruned to eliminate duplicates G: 76 50.244 2.318 0.754 0.568 0.867 0.627 CB 1.542 30 residues pruned to eliminate duplicates H: 9 28.171 2.403 0.933 0.891 0.875 0.750 CB 1.762 9 residues pruned to eliminate duplicates I: 9 13.214 2.263 0.571 0.422 0.875 0.750 CA 1.629 9 residues pruned to eliminate duplicates J: 41 43.104 2.144 0.934 0.701 0.925 0.575 CB 1.480 25 residues pruned to eliminate duplicates K: 81 55.322 2.335 0.696 0.581 0.887 0.637 CB 1.628 80 residues pruned to eliminate duplicates L: 8 5.036 1.525 0.705 0.730 0.857 0.429 N 0.694 8 residues pruned to eliminate duplicates M: 10 23.012 2.239 0.911 0.896 0.778 0.556 CA 1.650 10 residues pruned to eliminate duplicates N: 66 45.210 2.356 0.616 0.553 0.877 0.677 CB 1.596 66 residues pruned to eliminate duplicates O: 10 11.099 2.053 0.535 0.430 0.778 0.556 CB 1.623 10 residues pruned to eliminate duplicates P: 44 33.181 2.164 0.828 0.508 0.884 0.651 CB 1.436 44 residues pruned to eliminate duplicates Q: 12 32.474 2.178 1.074 0.869 1.000 0.818 CA 1.582 12 residues pruned to eliminate duplicates R: 11 20.550 2.205 0.839 0.853 0.900 0.700 CB 1.317 11 residues pruned to eliminate duplicates S: 12 18.293 2.181 0.775 0.488 0.909 0.727 CB 1.587 12 residues pruned to eliminate duplicates T: 76 64.961 2.389 0.961 0.610 0.920 0.680 CB 1.569 66 residues pruned to eliminate duplicates U: 13 26.707 2.014 0.606 0.920 1.000 0.833 CB 1.680 13 residues pruned to eliminate duplicates V: 60 53.612 2.361 0.770 0.588 0.932 0.678 CB 1.648 60 residues pruned to eliminate duplicates W: 9 31.243 2.471 1.249 0.909 0.875 0.750 CB 1.612 9 residues pruned to eliminate duplicates X: 11 30.136 2.203 1.193 0.875 1.000 0.800 CB 1.435 11 residues pruned to eliminate duplicates Y: 68 61.190 2.348 1.076 0.598 0.896 0.672 CB 1.560 68 residues pruned to eliminate duplicates Z: 31 21.955 2.191 0.326 0.607 0.800 0.567 CB 1.557 31 residues pruned to eliminate duplicates Z: 11 28.008 2.259 0.920 0.889 0.900 0.700 CA 1.634 11 residues pruned to eliminate duplicates Z: 24 21.335 2.194 0.403 0.617 0.783 0.652 CB 1.653 24 residues pruned to eliminate duplicates Z: 46 39.141 2.279 0.974 0.532 0.822 0.622 CB 1.528 46 residues pruned to eliminate duplicates Z: 35 33.160 2.166 0.879 0.621 0.882 0.706 CB 1.412 35 residues pruned to eliminate duplicates Z: 111 61.831 2.180 0.768 0.638 0.918 0.645 CB 1.464 87 residues pruned to eliminate duplicates Z: 25 27.624 2.087 0.873 0.720 0.875 0.750 CB 1.351 21 residues pruned to eliminate duplicates Z: 49 35.853 2.131 0.890 0.593 0.854 0.646 CB 1.376 48 residues pruned to eliminate duplicates Z: 22 21.670 1.915 0.698 0.876 0.905 0.571 CB 1.168 22 residues pruned to eliminate duplicates Z: 52 48.344 2.397 0.871 0.544 0.941 0.569 CB 1.536 52 residues pruned to eliminate duplicates Z: 32 38.174 2.215 1.031 0.676 0.903 0.806 CB 1.434 37 residues pruned to eliminate duplicates Z: 11 5.841 1.764 0.551 0.417 0.700 0.500 CB 1.052 Z: 28 32.674 2.071 1.084 0.729 0.963 0.667 CB 1.231 23 residues pruned to eliminate duplicates Z: 69 38.917 2.074 0.817 0.541 0.882 0.603 CB 1.364 69 residues pruned to eliminate duplicates Z: 13 18.668 2.060 0.167 0.897 1.000 0.917 CA 1.604 13 residues pruned to eliminate duplicates Z: 11 28.050 2.175 0.992 0.889 1.000 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 29 23.880 2.247 0.348 0.590 0.893 0.679 CB 1.531 29 residues pruned to eliminate duplicates Z: 9 26.650 2.418 0.868 0.645 1.000 0.625 CB 1.822 9 residues pruned to eliminate duplicates Z: 9 23.055 2.373 0.668 0.887 0.875 0.750 CB 1.697 9 residues pruned to eliminate duplicates Z: 45 50.199 2.430 0.927 0.538 0.932 0.636 CB 1.671 45 residues pruned to eliminate duplicates Z: 14 11.939 2.119 0.474 0.410 0.769 0.769 CB 1.515 14 residues pruned to eliminate duplicates Z: 21 28.571 2.010 0.751 0.913 0.950 0.750 CB 1.352 21 residues pruned to eliminate duplicates Z: 12 22.609 2.128 0.354 0.899 1.000 0.818 CA 1.692 12 residues pruned to eliminate duplicates Z: 15 26.684 1.984 0.959 0.917 1.000 0.929 CB 1.295 15 residues pruned to eliminate duplicates Z: 77 51.830 2.320 0.726 0.556 0.882 0.697 CB 1.595 77 residues pruned to eliminate duplicates Z: 107 57.452 2.278 0.699 0.587 0.877 0.613 CB 1.512 108 residues pruned to eliminate duplicates Z: 44 44.746 2.404 0.875 0.572 0.930 0.628 CB 1.518 44 residues pruned to eliminate duplicates Z: 50 45.109 2.253 0.982 0.549 0.898 0.633 CB 1.532 50 residues pruned to eliminate duplicates Z: 11 9.861 1.977 0.818 0.236 0.800 0.500 CB 1.473 10 residues pruned to eliminate duplicates Z: 10 23.577 2.216 1.260 0.843 0.778 0.778 CA 1.502 10 residues pruned to eliminate duplicates Z: 9 29.238 2.415 1.061 0.674 1.000 0.750 CB 1.769 9 residues pruned to eliminate duplicates Z: 12 7.373 1.645 0.406 0.423 0.818 0.545 CB 1.273 Z: 9 9.250 1.673 1.016 0.474 0.750 0.500 C 1.328 9 residues pruned to eliminate duplicates Z: 106 58.071 2.268 0.692 0.607 0.876 0.619 CB 1.521 106 residues pruned to eliminate duplicates Z: 12 18.228 2.119 0.131 0.900 1.000 0.909 CA 1.639 12 residues pruned to eliminate duplicates Z: 18 26.927 1.885 1.081 0.857 1.000 0.824 CB 1.227 18 residues pruned to eliminate duplicates Z: 12 18.843 2.135 0.174 0.920 1.000 1.000 CB 1.596 12 residues pruned to eliminate duplicates Z: 16 21.195 1.951 0.794 0.866 1.000 0.867 CB 1.145 16 residues pruned to eliminate duplicates Z: 28 18.719 2.017 0.710 0.463 0.852 0.407 CB 1.274 9 residues pruned to eliminate duplicates Z: 6 6.751 1.789 0.321 0.815 0.800 0.800 CA 1.215 6 residues pruned to eliminate duplicates Z: 11 8.602 1.600 0.288 0.584 0.900 0.700 CB 1.353 20 residues pruned to eliminate duplicates Z: 82 47.091 2.179 0.706 0.564 0.889 0.580 CB 1.488 82 residues pruned to eliminate duplicates Z: 41 44.860 2.350 1.060 0.524 0.925 0.650 CB 1.547 41 residues pruned to eliminate duplicates Z: 12 17.193 2.035 0.101 0.903 1.000 0.909 CA 1.650 12 residues pruned to eliminate duplicates Z: 15 9.382 1.967 0.658 0.434 0.714 0.500 CB 1.152 15 residues pruned to eliminate duplicates Z: 31 38.197 2.358 1.055 0.528 0.900 0.433 CB 1.555 31 residues pruned to eliminate duplicates Z: 36 38.665 2.139 1.137 0.683 0.914 0.714 CB 1.322 36 residues pruned to eliminate duplicates Z: 23 24.766 2.264 0.761 0.498 0.818 0.545 CB 1.622 23 residues pruned to eliminate duplicates Z: 47 26.976 1.964 0.669 0.586 0.891 0.630 CB 1.254 47 residues pruned to eliminate duplicates Z: 11 12.277 1.828 0.672 0.591 0.900 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 50 32.833 2.183 0.783 0.477 0.878 0.490 CB 1.406 50 residues pruned to eliminate duplicates Z: 40 23.216 1.858 0.732 0.572 0.872 0.590 CB 1.236 40 residues pruned to eliminate duplicates Z: 21 29.267 1.995 0.805 0.904 0.950 0.850 CB 1.362 21 residues pruned to eliminate duplicates Z: 10 25.205 2.335 0.870 0.855 0.889 0.667 CA 1.598 10 residues pruned to eliminate duplicates Z: 6 4.713 1.909 0.669 0.569 1.000 0.600 CB 0.619 Z: 12 20.152 2.108 0.359 0.928 1.000 1.000 CB 1.485 12 residues pruned to eliminate duplicates Z: 19 24.136 2.180 0.409 0.669 0.944 0.722 CB 1.678 19 residues pruned to eliminate duplicates Z: 47 42.586 2.265 0.797 0.587 0.935 0.630 CB 1.518 47 residues pruned to eliminate duplicates Z: 9 10.782 1.776 0.398 0.626 1.000 0.500 CB 1.364 11 residues pruned to eliminate duplicates Z: 20 24.393 1.984 0.585 0.902 0.947 0.842 CB 1.340 20 residues pruned to eliminate duplicates Z: 9 26.553 2.333 0.728 0.894 1.000 1.000 CB 1.670 9 residues pruned to eliminate duplicates Z: 7 10.582 1.880 0.796 0.586 0.833 0.833 CB 1.414 Z: 7 11.014 2.001 0.682 0.626 0.833 0.500 CA 1.423 7 residues pruned to eliminate duplicates Z: 13 20.804 2.121 0.886 0.651 0.917 0.583 CB 1.422 13 residues pruned to eliminate duplicates Z: 19 32.378 1.959 1.016 0.946 1.000 0.667 CB 1.337 22 residues pruned to eliminate duplicates Z: 7 11.900 1.976 0.806 0.455 1.000 0.167 CB 1.425 7 residues pruned to eliminate duplicates Z: 17 21.223 2.227 0.783 0.528 0.812 0.625 CB 1.600 17 residues pruned to eliminate duplicates Z: 23 16.012 1.981 0.801 0.417 0.727 0.500 CB 1.435 23 residues pruned to eliminate duplicates Z: 10 18.031 2.244 0.504 0.550 1.000 1.000 CA 1.697 10 residues pruned to eliminate duplicates Z: 48 38.395 2.277 0.708 0.512 0.872 0.681 CB 1.631 48 residues pruned to eliminate duplicates Z: 48 46.247 2.348 0.912 0.538 0.915 0.596 CB 1.582 48 residues pruned to eliminate duplicates Z: 7 6.190 1.688 0.887 0.480 0.667 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 12.426 1.802 1.507 0.682 1.000 0.800 CB 1.041 Z: 20 22.015 1.897 0.534 0.780 0.895 0.632 CB 1.515 20 residues pruned to eliminate duplicates Z: 9 7.100 1.637 0.487 0.599 0.750 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 20.771 2.185 0.609 0.645 1.000 0.800 CA 1.632 11 residues pruned to eliminate duplicates Z: 7 8.048 1.750 0.326 0.836 0.833 0.833 CB 1.272 7 residues pruned to eliminate duplicates Z: 12 18.725 2.314 0.890 0.475 0.818 0.636 CB 1.617 12 residues pruned to eliminate duplicates Z: 7 6.104 1.685 0.625 0.341 0.833 0.333 CB 1.298 7 residues pruned to eliminate duplicates Z: 15 9.854 1.912 0.267 0.498 0.857 0.429 CB 1.271 Z: 46 46.949 2.394 0.898 0.571 0.933 0.533 CB 1.541 46 residues pruned to eliminate duplicates Z: 40 45.190 2.149 0.944 0.724 0.949 0.641 CB 1.492 37 residues pruned to eliminate duplicates Z: 66 33.533 1.983 0.805 0.496 0.877 0.538 CB 1.330 66 residues pruned to eliminate duplicates Z: 13 16.892 2.013 0.982 0.449 0.833 0.667 CB 1.545 13 residues pruned to eliminate duplicates Z: 21 32.010 2.145 0.990 0.768 0.950 0.800 CB 1.392 21 residues pruned to eliminate duplicates Z: 17 15.225 2.026 0.869 0.396 0.875 0.312 CB 1.282 17 residues pruned to eliminate duplicates Z: 21 19.993 1.990 0.324 0.897 0.900 0.700 CB 1.350 21 residues pruned to eliminate duplicates Z: 14 13.502 1.897 0.342 0.767 0.769 0.538 CB 1.509 14 residues pruned to eliminate duplicates Z: 12 21.135 2.099 0.417 0.901 1.000 0.727 CB 1.529 12 residues pruned to eliminate duplicates Z: 15 9.357 1.807 0.538 0.508 0.857 0.714 CB 1.041 9 residues pruned to eliminate duplicates Z: 6 6.157 1.665 0.166 0.800 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 20 29.602 2.053 0.603 0.912 1.000 0.789 CB 1.461 20 residues pruned to eliminate duplicates Z: 13 25.841 2.002 0.638 0.911 1.000 0.833 CB 1.612 13 residues pruned to eliminate duplicates Z: 14 23.848 2.049 0.736 0.934 1.000 0.923 CB 1.297 14 residues pruned to eliminate duplicates Z: 13 11.629 2.147 0.555 0.562 0.833 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 47 22.661 1.892 0.561 0.542 0.848 0.543 CB 1.280 47 residues pruned to eliminate duplicates Z: 8 4.806 1.439 0.612 0.482 0.714 0.714 CA 1.116 7 residues pruned to eliminate duplicates Z: 39 35.684 2.283 0.845 0.510 0.947 0.605 CB 1.436 39 residues pruned to eliminate duplicates Z: 10 9.664 1.715 0.448 0.924 0.889 0.667 CB 1.025 10 residues pruned to eliminate duplicates Z: 7 5.129 1.797 0.777 0.650 0.833 0.667 CB 0.684 7 residues pruned to eliminate duplicates Z: 26 25.352 2.214 0.829 0.492 0.800 0.480 CB 1.577 26 residues pruned to eliminate duplicates Z: 8 10.643 1.812 0.604 0.539 1.000 0.714 CA 1.333 8 residues pruned to eliminate duplicates Z: 39 46.194 2.374 0.998 0.554 0.974 0.553 CB 1.539 39 residues pruned to eliminate duplicates Z: 113 61.503 2.157 0.860 0.617 0.893 0.589 CB 1.452 113 residues pruned to eliminate duplicates Z: 13 13.479 1.897 0.131 0.858 0.917 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 19 25.183 2.027 0.382 0.945 1.000 0.944 CA 1.466 19 residues pruned to eliminate duplicates Z: 12 11.172 1.703 0.232 0.935 1.000 1.000 CB 1.120 12 residues pruned to eliminate duplicates Z: 37 21.495 1.877 0.523 0.604 0.889 0.639 CB 1.277 37 residues pruned to eliminate duplicates Z: 7 8.515 1.780 0.474 0.758 0.833 0.667 CB 1.264 7 residues pruned to eliminate duplicates Z: 10 14.942 2.196 0.046 0.908 1.000 0.889 CB 1.541 10 residues pruned to eliminate duplicates Z: 9 9.347 1.662 0.560 0.613 1.000 0.750 CA 1.145 8 residues pruned to eliminate duplicates Z: 22 21.151 1.831 0.369 0.867 1.000 0.762 CA 1.347 22 residues pruned to eliminate duplicates Z: 59 49.751 2.318 0.772 0.581 0.931 0.655 CB 1.580 59 residues pruned to eliminate duplicates Z: 8 5.865 1.612 0.356 0.764 0.857 0.429 CB 0.936 8 residues pruned to eliminate duplicates Z: 19 18.739 1.854 0.480 0.830 0.944 0.611 CB 1.282 19 residues pruned to eliminate duplicates Z: 15 23.657 1.946 0.853 0.933 1.000 0.857 CA 1.224 15 residues pruned to eliminate duplicates Z: 22 32.105 2.226 1.169 0.526 0.857 0.667 CB 1.649 22 residues pruned to eliminate duplicates Z: 66 42.759 2.152 0.760 0.603 0.892 0.585 CB 1.423 66 residues pruned to eliminate duplicates Z: 29 15.594 1.794 0.505 0.624 0.857 0.571 CB 1.133 29 residues pruned to eliminate duplicates Z: 56 48.309 2.297 0.817 0.552 0.945 0.600 CB 1.569 56 residues pruned to eliminate duplicates Z: 28 16.480 1.953 0.670 0.458 0.815 0.556 CB 1.246 28 residues pruned to eliminate duplicates Z: 19 11.190 1.792 0.095 0.664 1.000 0.722 CB 1.155 19 residues pruned to eliminate duplicates Z: 76 47.214 2.139 0.886 0.587 0.880 0.653 CB 1.413 76 residues pruned to eliminate duplicates Z: 7 10.537 1.692 1.050 0.752 0.833 0.500 CA 1.189 7 residues pruned to eliminate duplicates Z: 17 17.549 2.149 0.950 0.399 0.750 0.500 CB 1.552 17 residues pruned to eliminate duplicates Z: 6 8.626 2.008 -0.136 0.871 1.000 1.000 CB 1.622 Z: 8 10.175 1.815 0.499 0.570 1.000 0.857 CA 1.322 9 residues pruned to eliminate duplicates Z: 17 9.587 1.738 0.489 0.450 0.812 0.500 CB 1.199 17 residues pruned to eliminate duplicates Z: 39 45.823 2.363 1.006 0.576 0.921 0.526 CB 1.582 39 residues pruned to eliminate duplicates Z: 25 32.769 2.273 0.961 0.561 0.917 0.750 CB 1.543 25 residues pruned to eliminate duplicates Z: 18 23.676 2.097 1.034 0.500 1.000 0.471 CB 1.346 18 residues pruned to eliminate duplicates Z: 23 24.033 2.135 0.960 0.449 0.909 0.591 CB 1.419 24 residues pruned to eliminate duplicates Z: 6 5.599 1.787 0.861 0.860 0.600 0.400 CB 0.923 6 residues pruned to eliminate duplicates Z: 61 46.985 2.329 0.729 0.550 0.917 0.650 CB 1.565 61 residues pruned to eliminate duplicates Z: 54 50.947 2.395 0.887 0.569 0.906 0.604 CB 1.600 54 residues pruned to eliminate duplicates Z: 10 28.547 2.202 1.029 0.918 0.889 0.667 CA 1.690 10 residues pruned to eliminate duplicates Z: 14 19.825 2.284 0.767 0.512 0.846 0.692 CB 1.591 14 residues pruned to eliminate duplicates Z: 7 8.797 1.988 0.814 0.649 0.833 0.667 CB 1.040 Z: 12 31.114 2.069 1.118 0.904 1.000 0.818 CB 1.525 12 residues pruned to eliminate duplicates Z: 6 3.436 1.583 -0.192 0.640 1.000 0.600 CB 1.054 5 residues pruned to eliminate duplicates Z: 11 20.648 2.204 0.819 0.589 0.900 0.900 CB 1.662 11 residues pruned to eliminate duplicates Z: 9 5.705 1.685 0.395 0.552 0.875 0.625 CB 0.932 9 residues pruned to eliminate duplicates Z: 17 7.988 1.886 0.516 0.270 0.750 0.312 CB 1.210 17 residues pruned to eliminate duplicates Z: 14 10.932 1.499 0.426 0.886 1.000 0.615 CB 1.024 14 residues pruned to eliminate duplicates Z: 15 9.625 2.059 0.268 0.395 0.786 0.429 CB 1.400 15 residues pruned to eliminate duplicates Z: 17 19.655 1.899 0.732 0.872 1.000 0.812 CB 1.089 17 residues pruned to eliminate duplicates Z: 44 39.031 2.213 0.982 0.616 0.837 0.651 CB 1.452 44 residues pruned to eliminate duplicates Z: 6 4.659 1.889 -0.041 0.626 0.800 0.400 CB 1.277 Z: 8 10.330 1.780 0.491 0.662 0.857 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 56 49.360 2.317 0.911 0.552 0.873 0.673 CB 1.637 56 residues pruned to eliminate duplicates Z: 17 19.072 1.856 0.865 0.857 0.938 0.812 CB 1.083 17 residues pruned to eliminate duplicates Z: 11 23.983 2.101 0.904 0.887 1.000 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 18 17.806 2.064 0.719 0.407 0.941 0.529 CB 1.425 18 residues pruned to eliminate duplicates Z: 24 32.553 2.348 0.888 0.502 0.870 0.522 CB 1.756 24 residues pruned to eliminate duplicates Z: 9 11.390 1.740 0.575 0.584 1.000 0.625 CB 1.355 8 residues pruned to eliminate duplicates Z: 7 3.395 1.831 -0.217 0.600 0.667 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 47 39.383 2.255 0.786 0.556 0.891 0.587 CB 1.531 47 residues pruned to eliminate duplicates Z: 11 10.197 1.746 0.380 0.876 0.900 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 16 22.801 2.293 0.890 0.477 0.867 0.667 CB 1.605 16 residues pruned to eliminate duplicates Z: 7 5.619 1.782 0.267 0.614 0.833 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 14 25.232 2.058 0.829 0.941 1.000 1.000 CB 1.291 14 residues pruned to eliminate duplicates Z: 14 17.748 1.822 0.882 0.891 0.923 0.308 CB 1.118 14 residues pruned to eliminate duplicates Z: 11 21.944 2.048 0.876 0.809 1.000 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 10 11.869 1.911 0.771 0.444 0.889 0.556 CA 1.394 10 residues pruned to eliminate duplicates Z: 39 21.299 1.863 0.665 0.458 0.921 0.526 CB 1.262 36 residues pruned to eliminate duplicates Z: 27 27.318 2.214 0.963 0.512 0.846 0.500 CB 1.439 27 residues pruned to eliminate duplicates Z: 13 10.408 1.616 0.354 0.915 1.000 0.667 CB 0.970 13 residues pruned to eliminate duplicates Z: 96 63.251 2.302 0.821 0.601 0.916 0.653 CB 1.536 96 residues pruned to eliminate duplicates Z: 19 24.728 1.936 0.742 0.858 0.944 0.611 CB 1.348 18 residues pruned to eliminate duplicates Z: 18 30.407 2.102 0.577 0.937 1.000 0.824 CB 1.548 18 residues pruned to eliminate duplicates Z: 28 26.785 2.226 0.780 0.515 0.815 0.630 CB 1.574 28 residues pruned to eliminate duplicates Z: 22 16.891 1.974 0.650 0.440 1.000 0.524 CB 1.204 22 residues pruned to eliminate duplicates Z: 6 2.708 1.481 0.420 0.298 0.800 0.600 C 0.902 Z: 6 2.315 1.450 0.301 0.466 0.800 0.600 N 0.711 Z: 29 18.049 1.810 0.576 0.604 0.929 0.536 CB 1.167 25 residues pruned to eliminate duplicates Z: 7 2.462 1.832 -0.409 0.445 0.833 0.667 CB 1.179 Z: 13 28.309 2.027 0.775 0.928 1.000 0.583 CB 1.591 13 residues pruned to eliminate duplicates Z: 21 24.252 1.954 0.453 0.897 1.000 0.900 CA 1.367 21 residues pruned to eliminate duplicates Z: 18 15.904 1.828 0.866 0.501 0.882 0.529 CB 1.280 18 residues pruned to eliminate duplicates Z: 12 6.959 1.744 0.681 0.339 0.818 0.545 CB 1.042 Z: 6 3.115 1.795 -0.007 0.214 0.800 0.600 CB 1.368 Z: 12 19.897 2.126 0.949 0.561 0.818 0.727 CA 1.668 12 residues pruned to eliminate duplicates Z: 20 31.638 2.184 0.889 0.583 0.947 0.842 CA 1.714 20 residues pruned to eliminate duplicates Z: 23 18.717 2.170 0.628 0.449 0.864 0.591 CB 1.378 23 residues pruned to eliminate duplicates Z: 22 37.045 2.233 1.161 0.813 0.952 0.905 CB 1.340 22 residues pruned to eliminate duplicates Z: 9 3.293 1.485 0.031 0.388 0.750 0.500 CB 1.141 Z: 10 9.449 1.736 0.112 0.927 1.000 1.000 CB 1.144 Z: 34 37.134 2.256 1.029 0.490 0.909 0.545 CB 1.569 34 residues pruned to eliminate duplicates Z: 8 9.108 1.801 0.489 0.637 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 83 55.298 2.304 0.982 0.500 0.878 0.622 CB 1.523 89 residues pruned to eliminate duplicates Z: 19 17.384 1.817 0.632 0.812 0.944 0.611 CB 1.114 19 residues pruned to eliminate duplicates Z: 6 2.991 1.150 0.317 0.482 1.000 0.400 C 0.900 Z: 14 23.855 2.049 0.791 0.925 1.000 0.923 CB 1.265 14 residues pruned to eliminate duplicates Z: 26 19.026 2.034 0.586 0.507 0.880 0.400 CB 1.330 26 residues pruned to eliminate duplicates 6 1.860 1.627 -0.116 0.468 0.800 0.600 CB 0.747 ? Z: 9 7.969 1.845 0.405 0.532 0.875 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 6 3.383 1.868 -0.205 0.541 0.800 0.400 CB 1.224 8 residues pruned to eliminate duplicates Z: 10 10.261 1.792 0.859 0.673 1.000 0.778 CB 0.875 10 residues pruned to eliminate duplicates Z: 6 4.630 1.575 0.560 0.489 0.800 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 24 23.769 2.139 0.837 0.469 0.913 0.565 CB 1.425 24 residues pruned to eliminate duplicates Z: 7 3.663 1.848 -0.020 0.518 0.833 0.500 CB 0.973 Z: 9 16.332 2.089 0.765 0.864 1.000 1.000 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 6.812 1.602 0.764 0.714 0.857 0.714 CB 0.876 Z: 67 45.177 2.275 0.604 0.569 0.909 0.636 CB 1.569 67 residues pruned to eliminate duplicates Z: 26 27.817 2.253 0.742 0.541 0.880 0.640 CB 1.547 26 residues pruned to eliminate duplicates Z: 10 3.748 1.615 0.054 0.310 0.889 0.667 N 1.019 Z: 12 7.016 1.637 -0.108 0.934 1.000 1.000 CB 1.010 10 residues pruned to eliminate duplicates Z: 10 2.486 1.517 0.273 0.283 0.667 0.222 CB 0.821 Z: 27 13.163 1.805 0.337 0.631 0.808 0.615 CB 1.171 39 residues pruned to eliminate duplicates Z: 9 6.929 1.710 0.132 0.511 0.875 0.500 CB 1.431 7 residues pruned to eliminate duplicates Z: 7 7.724 1.740 0.506 0.713 0.833 0.833 CB 1.191 Using tripeptides from previous cycle as seeds Z: 6 2.315 1.648 1.257 0.406 0.400 0.200 N 0.768 6 residues pruned to eliminate duplicates Z: 25 31.884 2.159 1.064 0.711 0.917 0.708 CB 1.316 25 residues pruned to eliminate duplicates Z: 26 35.339 2.153 1.125 0.765 0.920 0.760 CB 1.327 26 residues pruned to eliminate duplicates Z: 26 33.684 2.153 1.215 0.746 0.880 0.720 CB 1.289 26 residues pruned to eliminate duplicates Z: 26 37.369 2.147 1.248 0.745 0.960 0.600 CB 1.295 26 residues pruned to eliminate duplicates Z: 34 36.898 2.201 1.010 0.642 0.909 0.727 CB 1.399 34 residues pruned to eliminate duplicates Z: 26 35.412 2.147 1.140 0.762 0.960 0.680 CB 1.272 26 residues pruned to eliminate duplicates Z: 32 39.854 2.252 1.038 0.686 0.903 0.677 CB 1.456 32 residues pruned to eliminate duplicates Z: 35 32.104 2.196 0.799 0.621 0.882 0.706 CB 1.408 35 residues pruned to eliminate duplicates Z: 23 30.697 2.244 0.866 0.507 1.000 0.682 CB 1.552 23 residues pruned to eliminate duplicates Z: 80 48.783 2.290 0.619 0.561 0.861 0.570 CB 1.620 80 residues pruned to eliminate duplicates Z: 79 50.543 2.337 0.614 0.545 0.885 0.603 CB 1.642 79 residues pruned to eliminate duplicates Z: 121 64.440 2.286 0.788 0.534 0.892 0.625 CB 1.560 121 residues pruned to eliminate duplicates Z: 35 32.040 2.171 1.144 0.436 0.824 0.382 CB 1.532 35 residues pruned to eliminate duplicates Z: 82 59.083 2.278 0.791 0.590 0.963 0.568 CB 1.533 82 residues pruned to eliminate duplicates Z: 74 58.926 2.313 0.935 0.581 0.932 0.534 CB 1.529 74 residues pruned to eliminate duplicates Z: 46 44.170 2.216 0.928 0.634 0.933 0.644 CB 1.456 46 residues pruned to eliminate duplicates Z: 42 36.788 2.177 0.970 0.615 0.878 0.634 CB 1.368 42 residues pruned to eliminate duplicates Z: 53 46.942 2.276 0.933 0.620 0.904 0.635 CB 1.461 53 residues pruned to eliminate duplicates Z: 21 19.349 2.067 0.749 0.421 0.850 0.600 CB 1.529 21 residues pruned to eliminate duplicates Z: 16 18.000 2.001 0.977 0.371 0.933 0.600 CB 1.446 16 residues pruned to eliminate duplicates Z: 27 16.071 1.930 0.645 0.391 0.846 0.423 CB 1.316 27 residues pruned to eliminate duplicates Z: 23 23.136 2.115 0.872 0.486 0.909 0.455 CB 1.390 23 residues pruned to eliminate duplicates Z: 69 35.180 1.988 0.863 0.506 0.853 0.574 CB 1.343 69 residues pruned to eliminate duplicates Z: 18 21.854 2.110 0.784 0.444 1.000 0.471 CB 1.492 18 residues pruned to eliminate duplicates Z: 25 20.402 2.001 0.840 0.409 1.000 0.375 CB 1.244 25 residues pruned to eliminate duplicates Z: 46 29.028 1.940 0.735 0.560 0.911 0.511 CB 1.332 29 residues pruned to eliminate duplicates Z: 8 4.150 1.270 0.837 0.442 0.857 0.571 CB 0.833 8 residues pruned to eliminate duplicates Z: 46 28.251 1.953 0.718 0.555 0.956 0.489 CB 1.245 46 residues pruned to eliminate duplicates Z: 23 20.500 2.076 0.772 0.469 0.955 0.455 CB 1.285 23 residues pruned to eliminate duplicates Z: 13 20.450 2.129 0.823 0.427 1.000 0.500 CB 1.641 13 residues pruned to eliminate duplicates Z: 31 20.221 1.992 0.800 0.400 0.833 0.500 CB 1.374 23 residues pruned to eliminate duplicates Z: 6 5.434 1.667 0.752 0.488 0.600 0.400 C 1.403 6 residues pruned to eliminate duplicates Z: 24 10.935 1.884 0.588 0.384 0.826 0.565 CB 1.044 24 residues pruned to eliminate duplicates Z: 22 22.029 2.108 0.936 0.413 0.952 0.476 CB 1.355 22 residues pruned to eliminate duplicates Z: 25 18.263 1.950 0.868 0.415 0.917 0.458 CB 1.220 25 residues pruned to eliminate duplicates Z: 7 8.984 1.904 1.042 0.605 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 23 18.139 2.086 0.833 0.431 0.818 0.455 CB 1.328 23 residues pruned to eliminate duplicates Z: 7 7.345 1.948 0.699 0.571 0.833 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 24 12.366 1.732 0.657 0.424 0.826 0.478 CB 1.177 23 residues pruned to eliminate duplicates 6 1.271 1.644 -0.040 0.212 0.600 0.400 CB 0.843 ? Z: 22 24.763 1.923 0.544 0.891 0.952 0.857 CB 1.374 22 residues pruned to eliminate duplicates Z: 33 31.350 2.059 0.572 0.716 0.938 0.688 CB 1.502 33 residues pruned to eliminate duplicates Z: 32 37.185 2.079 0.913 0.749 0.935 0.677 CB 1.438 32 residues pruned to eliminate duplicates Z: 47 39.642 2.065 0.926 0.642 0.891 0.630 CB 1.444 47 residues pruned to eliminate duplicates Z: 31 39.058 2.119 0.902 0.804 0.933 0.700 CB 1.454 31 residues pruned to eliminate duplicates Z: 40 43.729 2.166 0.852 0.688 0.923 0.641 CB 1.592 42 residues pruned to eliminate duplicates Z: 20 29.642 2.040 0.805 0.909 0.947 0.737 CB 1.384 20 residues pruned to eliminate duplicates Z: 30 36.959 2.120 0.874 0.789 0.897 0.690 CB 1.495 30 residues pruned to eliminate duplicates Z: 30 42.418 2.145 0.990 0.820 0.966 0.690 CB 1.448 28 residues pruned to eliminate duplicates Z: 22 26.171 1.926 0.788 0.894 0.952 0.524 CB 1.248 22 residues pruned to eliminate duplicates Z: 32 38.018 2.076 0.921 0.768 0.968 0.548 CB 1.395 32 residues pruned to eliminate duplicates Z: 30 40.892 2.146 0.924 0.819 0.966 0.517 CB 1.444 30 residues pruned to eliminate duplicates Z: 31 39.443 2.130 0.907 0.770 0.967 0.600 CB 1.443 31 residues pruned to eliminate duplicates Z: 31 37.609 2.111 0.868 0.809 0.933 0.567 CB 1.425 31 residues pruned to eliminate duplicates Z: 42 40.687 2.123 0.944 0.705 0.878 0.585 CB 1.456 42 residues pruned to eliminate duplicates Z: 80 60.268 2.269 0.898 0.616 0.899 0.595 CB 1.571 80 residues pruned to eliminate duplicates Z: 31 36.558 2.114 0.874 0.796 0.900 0.600 CB 1.445 31 residues pruned to eliminate duplicates Z: 31 39.793 2.118 0.943 0.793 0.933 0.667 CB 1.464 31 residues pruned to eliminate duplicates Z: 31 38.024 2.098 0.939 0.787 0.933 0.633 CB 1.421 31 residues pruned to eliminate duplicates Z: 112 60.943 2.170 0.790 0.611 0.910 0.586 CB 1.473 112 residues pruned to eliminate duplicates Z: 112 58.996 2.163 0.761 0.619 0.901 0.577 CB 1.458 112 residues pruned to eliminate duplicates Z: 29 41.953 2.183 0.980 0.801 0.964 0.607 CB 1.462 29 residues pruned to eliminate duplicates Z: 42 42.156 2.125 0.865 0.700 0.927 0.610 CB 1.494 42 residues pruned to eliminate duplicates Z: 31 37.405 2.122 0.870 0.779 0.933 0.667 CB 1.442 31 residues pruned to eliminate duplicates Z: 31 40.609 2.118 0.938 0.799 0.967 0.600 CB 1.438 31 residues pruned to eliminate duplicates Z: 33 38.398 2.070 0.935 0.774 0.969 0.719 CB 1.373 31 residues pruned to eliminate duplicates Z: 7 4.662 1.654 0.514 0.431 0.833 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 24 22.319 2.224 0.747 0.418 0.870 0.522 CB 1.500 24 residues pruned to eliminate duplicates Z: 54 43.342 2.313 0.809 0.497 0.925 0.642 CB 1.545 54 residues pruned to eliminate duplicates Z: 12 18.210 2.146 1.010 0.523 0.818 0.727 CA 1.522 12 residues pruned to eliminate duplicates Z: 115 58.279 2.156 0.820 0.605 0.886 0.596 CB 1.421 116 residues pruned to eliminate duplicates Z: 6 5.969 1.711 1.105 0.287 0.800 0.600 CA 1.176 6 residues pruned to eliminate duplicates Z: 77 40.753 2.125 0.685 0.529 0.895 0.579 CB 1.418 77 residues pruned to eliminate duplicates Z: 112 55.760 2.148 0.736 0.605 0.892 0.613 CB 1.439 112 residues pruned to eliminate duplicates Z: 86 48.326 2.147 0.833 0.547 0.882 0.612 CB 1.442 86 residues pruned to eliminate duplicates Z: 86 43.206 2.148 0.659 0.535 0.894 0.659 CB 1.422 86 residues pruned to eliminate duplicates Z: 72 43.896 2.176 0.663 0.581 0.901 0.620 CB 1.478 72 residues pruned to eliminate duplicates Z: 57 38.276 2.183 0.876 0.508 0.839 0.589 CB 1.477 57 residues pruned to eliminate duplicates Z: 63 50.860 2.284 0.890 0.554 0.919 0.645 CB 1.544 63 residues pruned to eliminate duplicates Z: 62 41.515 2.186 0.725 0.551 0.885 0.721 CB 1.516 62 residues pruned to eliminate duplicates Z: 82 42.491 2.162 0.679 0.551 0.840 0.593 CB 1.474 82 residues pruned to eliminate duplicates Z: 45 40.182 2.289 0.754 0.538 0.886 0.682 CB 1.641 45 residues pruned to eliminate duplicates Z: 40 43.301 2.322 0.901 0.562 0.923 0.615 CB 1.602 40 residues pruned to eliminate duplicates Z: 44 43.292 2.268 0.875 0.558 0.953 0.535 CB 1.540 44 residues pruned to eliminate duplicates Z: 85 48.094 2.137 0.767 0.556 0.917 0.631 CB 1.436 85 residues pruned to eliminate duplicates Z: 87 49.952 2.180 0.773 0.558 0.895 0.581 CB 1.471 87 residues pruned to eliminate duplicates Z: 58 42.142 2.201 0.749 0.591 0.895 0.614 CB 1.485 58 residues pruned to eliminate duplicates Z: 63 46.258 2.234 0.856 0.507 0.871 0.565 CB 1.616 63 residues pruned to eliminate duplicates Z: 61 46.528 2.234 0.886 0.572 0.900 0.650 CB 1.478 61 residues pruned to eliminate duplicates Z: 38 42.565 2.290 0.915 0.573 0.919 0.649 CB 1.618 38 residues pruned to eliminate duplicates Z: 56 44.287 2.316 0.809 0.521 0.873 0.582 CB 1.599 56 residues pruned to eliminate duplicates Z: 46 41.773 2.309 0.714 0.568 0.911 0.644 CB 1.618 46 residues pruned to eliminate duplicates Z: 55 51.495 2.353 0.886 0.556 0.907 0.630 CB 1.648 55 residues pruned to eliminate duplicates Z: 83 47.547 2.181 0.772 0.569 0.878 0.573 CB 1.448 83 residues pruned to eliminate duplicates Z: 87 46.113 2.130 0.715 0.563 0.895 0.581 CB 1.431 87 residues pruned to eliminate duplicates Z: 35 40.237 2.325 1.033 0.546 0.912 0.618 CB 1.531 35 residues pruned to eliminate duplicates Z: 19 23.589 2.210 0.885 0.575 0.889 0.444 CB 1.397 19 residues pruned to eliminate duplicates Z: 40 43.526 2.300 1.007 0.560 0.897 0.590 CB 1.587 40 residues pruned to eliminate duplicates Z: 67 46.497 2.186 0.795 0.586 0.924 0.667 CB 1.454 67 residues pruned to eliminate duplicates Z: 56 46.728 2.299 0.892 0.535 0.891 0.618 CB 1.570 56 residues pruned to eliminate duplicates Z: 57 46.730 2.269 0.916 0.530 0.929 0.607 CB 1.502 57 residues pruned to eliminate duplicates Z: 50 44.133 2.253 0.959 0.547 0.898 0.653 CB 1.519 50 residues pruned to eliminate duplicates Z: 49 44.124 2.337 0.905 0.532 0.875 0.625 CB 1.584 49 residues pruned to eliminate duplicates Z: 104 75.720 2.388 0.894 0.569 0.932 0.680 CB 1.656 256 residues pruned to eliminate duplicates Z: 38 36.680 2.256 0.951 0.496 0.838 0.541 CB 1.642 38 residues pruned to eliminate duplicates Z: 108 67.719 2.368 0.789 0.558 0.897 0.645 CB 1.628 108 residues pruned to eliminate duplicates Z: 71 46.180 2.309 0.656 0.557 0.857 0.614 CB 1.593 71 residues pruned to eliminate duplicates Z: 87 68.091 2.381 1.025 0.521 0.907 0.605 CB 1.644 87 residues pruned to eliminate duplicates Z: 81 56.620 2.298 0.825 0.580 0.913 0.600 CB 1.531 81 residues pruned to eliminate duplicates Z: 71 44.538 2.293 0.559 0.590 0.871 0.643 CB 1.567 71 residues pruned to eliminate duplicates Z: 110 58.427 2.323 0.703 0.540 0.881 0.615 CB 1.544 110 residues pruned to eliminate duplicates Z: 105 67.085 2.358 0.818 0.546 0.933 0.644 CB 1.573 105 residues pruned to eliminate duplicates Z: 62 49.802 2.384 0.774 0.514 0.934 0.590 CB 1.591 62 residues pruned to eliminate duplicates Z: 65 52.511 2.379 0.678 0.580 0.906 0.625 CB 1.679 65 residues pruned to eliminate duplicates Z: 111 69.875 2.355 0.832 0.549 0.918 0.600 CB 1.604 111 residues pruned to eliminate duplicates Z: 76 58.370 2.372 0.835 0.573 0.880 0.653 CB 1.640 76 residues pruned to eliminate duplicates Z: 67 44.168 2.319 0.698 0.545 0.833 0.530 CB 1.585 67 residues pruned to eliminate duplicates Z: 78 52.071 2.340 0.689 0.540 0.909 0.662 CB 1.588 78 residues pruned to eliminate duplicates Z: 81 50.259 2.305 0.784 0.507 0.875 0.512 CB 1.551 81 residues pruned to eliminate duplicates Z: 62 57.254 2.386 0.954 0.530 0.918 0.541 CB 1.662 62 residues pruned to eliminate duplicates Z: 52 45.419 2.360 0.967 0.528 0.882 0.529 CB 1.510 52 residues pruned to eliminate duplicates Z: 64 50.743 2.378 0.668 0.561 0.937 0.571 CB 1.622 64 residues pruned to eliminate duplicates Z: 50 42.907 2.398 0.713 0.517 0.918 0.531 CB 1.598 50 residues pruned to eliminate duplicates Z: 65 43.384 2.312 0.617 0.573 0.844 0.562 CB 1.602 65 residues pruned to eliminate duplicates Z: 47 49.075 2.422 0.843 0.536 0.935 0.587 CB 1.674 47 residues pruned to eliminate duplicates Z: 98 63.719 2.311 0.853 0.591 0.897 0.629 CB 1.545 98 residues pruned to eliminate duplicates Z: 64 48.290 2.350 0.674 0.573 0.889 0.556 CB 1.622 64 residues pruned to eliminate duplicates Z: 115 66.032 2.317 0.825 0.552 0.895 0.632 CB 1.553 115 residues pruned to eliminate duplicates Z: 39 41.214 2.350 1.079 0.502 0.868 0.447 CB 1.573 39 residues pruned to eliminate duplicates Z: 79 50.399 2.234 0.955 0.569 0.885 0.615 CB 1.381 79 residues pruned to eliminate duplicates Z: 73 47.111 2.286 0.689 0.560 0.903 0.597 CB 1.503 73 residues pruned to eliminate duplicates Z: 62 46.349 2.335 0.692 0.587 0.869 0.639 CB 1.591 62 residues pruned to eliminate duplicates Z: 96 53.236 2.279 0.721 0.513 0.874 0.632 CB 1.573 96 residues pruned to eliminate duplicates Z: 107 57.936 2.263 0.711 0.596 0.896 0.670 CB 1.479 107 residues pruned to eliminate duplicates Z: 87 51.114 2.266 0.727 0.512 0.907 0.581 CB 1.534 86 residues pruned to eliminate duplicates Z: 6 3.925 1.612 0.812 0.395 1.000 1.000 CA 0.672 6 residues pruned to eliminate duplicates Z: 55 32.847 2.156 0.577 0.506 0.852 0.556 CB 1.535 55 residues pruned to eliminate duplicates Z: 65 45.286 2.301 0.627 0.559 0.891 0.594 CB 1.603 65 residues pruned to eliminate duplicates Z: 104 64.443 2.284 0.822 0.613 0.922 0.631 CB 1.487 104 residues pruned to eliminate duplicates Z: 28 22.435 2.189 0.291 0.626 0.852 0.741 CB 1.593 28 residues pruned to eliminate duplicates Z: 103 62.891 2.313 0.782 0.551 0.912 0.608 CB 1.576 103 residues pruned to eliminate duplicates Z: 29 25.924 2.250 0.436 0.654 0.857 0.786 CB 1.533 29 residues pruned to eliminate duplicates Z: 41 30.113 2.181 0.489 0.493 0.900 0.575 CB 1.641 41 residues pruned to eliminate duplicates Z: 42 31.121 2.158 0.602 0.534 0.878 0.634 CB 1.549 42 residues pruned to eliminate duplicates Z: 76 58.275 2.318 0.779 0.594 0.933 0.653 CB 1.598 76 residues pruned to eliminate duplicates Z: 108 71.799 2.365 0.849 0.571 0.916 0.654 CB 1.617 108 residues pruned to eliminate duplicates Z: 40 38.415 2.256 0.686 0.563 0.897 0.590 CB 1.695 40 residues pruned to eliminate duplicates Z: 20 20.314 2.147 0.339 0.633 0.842 0.737 CB 1.700 20 residues pruned to eliminate duplicates Z: 22 21.565 2.136 0.265 0.617 0.905 0.762 CA 1.723 22 residues pruned to eliminate duplicates Z: 90 60.851 2.359 0.805 0.567 0.888 0.629 CB 1.599 90 residues pruned to eliminate duplicates Z: 99 64.819 2.305 0.864 0.600 0.918 0.663 CB 1.508 99 residues pruned to eliminate duplicates Z: 41 24.043 2.186 0.476 0.436 0.800 0.575 CB 1.573 35 residues pruned to eliminate duplicates Z: 17 15.862 2.074 0.162 0.786 0.812 0.812 CB 1.574 17 residues pruned to eliminate duplicates Z: 44 45.145 2.271 0.801 0.625 0.930 0.581 CB 1.608 44 residues pruned to eliminate duplicates Z: 23 25.705 2.132 0.506 0.628 0.909 0.682 CB 1.664 23 residues pruned to eliminate duplicates Z: 57 38.513 2.174 0.762 0.483 0.857 0.589 CB 1.594 53 residues pruned to eliminate duplicates Z: 18 21.108 2.047 0.426 0.806 0.941 0.529 CB 1.427 18 residues pruned to eliminate duplicates Z: 61 50.387 2.361 0.791 0.589 0.917 0.650 CB 1.542 61 residues pruned to eliminate duplicates Z: 65 54.468 2.282 0.895 0.596 0.953 0.641 CB 1.507 65 residues pruned to eliminate duplicates Z: 28 24.273 2.122 0.436 0.615 0.926 0.556 CB 1.485 28 residues pruned to eliminate duplicates Z: 42 30.317 2.171 0.792 0.524 0.780 0.634 CB 1.523 42 residues pruned to eliminate duplicates Z: 41 39.731 2.202 0.790 0.547 0.925 0.650 CB 1.646 41 residues pruned to eliminate duplicates Z: 45 36.063 2.120 0.880 0.473 0.886 0.614 CB 1.582 45 residues pruned to eliminate duplicates Z: 33 29.507 2.165 0.705 0.595 0.875 0.625 CB 1.474 33 residues pruned to eliminate duplicates Z: 22 15.000 1.992 0.947 0.266 0.857 0.476 CB 1.284 22 residues pruned to eliminate duplicates Z: 20 10.984 1.960 0.875 0.211 0.684 0.474 CB 1.410 20 residues pruned to eliminate duplicates Z: 41 28.659 2.161 0.480 0.487 0.900 0.600 CB 1.595 41 residues pruned to eliminate duplicates Z: 58 39.833 2.185 0.704 0.477 0.930 0.632 CB 1.559 58 residues pruned to eliminate duplicates Z: 20 23.117 2.081 0.958 0.312 1.000 0.737 CB 1.603 20 residues pruned to eliminate duplicates Z: 18 22.040 2.239 0.948 0.313 0.882 0.471 CB 1.708 18 residues pruned to eliminate duplicates Z: 21 23.232 2.177 0.979 0.384 0.900 0.500 CB 1.515 21 residues pruned to eliminate duplicates Z: 19 22.026 2.235 0.987 0.281 0.833 0.556 CB 1.795 19 residues pruned to eliminate duplicates Z: 96 62.601 2.313 0.912 0.511 0.905 0.579 CB 1.586 54 residues pruned to eliminate duplicates Z: 19 22.401 2.216 0.859 0.311 0.889 0.556 CB 1.777 18 residues pruned to eliminate duplicates Z: 23 21.252 2.222 0.719 0.385 0.818 0.500 CB 1.639 23 residues pruned to eliminate duplicates Z: 39 34.232 2.160 0.736 0.463 0.974 0.658 CB 1.579 39 residues pruned to eliminate duplicates Z: 40 34.919 2.145 0.881 0.514 0.897 0.615 CB 1.524 40 residues pruned to eliminate duplicates Z: 44 36.098 2.137 0.818 0.482 0.884 0.581 CB 1.634 44 residues pruned to eliminate duplicates Z: 11 8.721 1.751 0.287 0.464 0.900 0.800 CB 1.410 11 residues pruned to eliminate duplicates Z: 30 25.464 2.067 0.803 0.338 0.966 0.586 CB 1.569 30 residues pruned to eliminate duplicates Z: 9 8.152 1.754 0.371 0.552 0.875 0.750 CA 1.301 9 residues pruned to eliminate duplicates Z: 7 8.285 1.934 0.469 0.514 0.833 0.667 CA 1.408 7 residues pruned to eliminate duplicates Z: 8 9.763 1.740 0.634 0.460 1.000 0.857 CB 1.352 8 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 157 E: 8 CC for partial structure against native data = 29.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.537, Connect. = 0.716 for dens.mod. cycle 1 = 0.304, Contrast = 0.625, Connect. = 0.751 for dens.mod. cycle 2 = 0.304, Contrast = 0.748, Connect. = 0.791 for dens.mod. cycle 3 = 0.304, Contrast = 0.758, Connect. = 0.795 for dens.mod. cycle 4 = 0.304, Contrast = 0.774, Connect. = 0.799 for dens.mod. cycle 5 = 0.304, Contrast = 0.779, Connect. = 0.801 for dens.mod. cycle 6 = 0.304, Contrast = 0.786, Connect. = 0.804 for dens.mod. cycle 7 = 0.304, Contrast = 0.789, Connect. = 0.805 for dens.mod. cycle 8 TimeTaking 146.05