null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:19:23 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.ins Phases from ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.phi Native data from ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.hkl Listing output to ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.lst Phases output to ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.phs Poly-Ala trace output to ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 25302 Reflections read from file ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.phi 25302 Reflections read from file ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.hkl 25302 Unique data, highest resolution = 2.450 Angstroms Anisotropic scaling: intensities multiplied by 0.000487h^2 -0.000387k^2 +0.000067l^2 +0.000000kl +0.000000hl +0.000000hk 98 Reflections with d > 2.650 and 0 in range 2.650 > d > 2.450 added Density sharpening factor set to 0.07 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.218, Contrast = 0.085, Connect. = 0.577 for dens.mod. cycle 1 = 0.225, Contrast = 0.209, Connect. = 0.606 for dens.mod. cycle 2 = 0.237, Contrast = 0.324, Connect. = 0.672 for dens.mod. cycle 3 = 0.250, Contrast = 0.406, Connect. = 0.704 for dens.mod. cycle 4 = 0.265, Contrast = 0.461, Connect. = 0.720 for dens.mod. cycle 5 = 0.275, Contrast = 0.504, Connect. = 0.730 for dens.mod. cycle 6 = 0.285, Contrast = 0.535, Connect. = 0.738 for dens.mod. cycle 7 = 0.294, Contrast = 0.557, Connect. = 0.743 for dens.mod. cycle 8 = 0.299, Contrast = 0.569, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2133 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 14.292 1.614 0.843 0.780 0.929 0.571 CB 1.081 B: 9 5.557 1.617 0.593 0.361 0.750 0.500 CB 1.180 C: 7 8.937 1.716 0.893 0.879 1.000 1.000 CB 0.815 D: 6 4.389 1.665 0.348 0.424 0.800 0.800 N 1.183 E: 8 13.911 1.750 0.870 0.750 0.857 0.429 CB 1.500 F: 12 14.222 1.644 0.949 0.806 0.909 0.636 CB 1.127 12 residues pruned to eliminate duplicates G: 17 27.244 1.754 0.909 0.913 1.000 0.875 CB 1.440 7 residues pruned to eliminate duplicates H: 15 16.811 1.714 0.567 0.906 1.000 0.857 CB 1.190 I: 16 18.030 1.667 0.767 0.872 0.933 0.533 CB 1.234 15 residues pruned to eliminate duplicates J: 21 11.097 1.760 0.559 0.348 0.850 0.500 CB 1.255 K: 13 14.619 1.671 0.471 0.924 1.000 0.833 CB 1.206 L: 9 15.441 1.631 0.982 0.859 1.000 0.750 CB 1.242 4 residues pruned to eliminate duplicates M: 7 6.158 1.680 0.429 0.782 0.833 0.500 CB 0.980 N: 15 26.301 1.772 0.955 0.901 0.929 0.786 N 1.560 O: 24 24.050 1.831 0.555 0.909 1.000 0.913 CB 1.250 P: 14 8.123 1.586 0.412 0.732 0.769 0.692 CB 1.062 7 residues pruned to eliminate duplicates Q: 19 13.852 1.769 0.519 0.734 0.833 0.611 CB 1.182 R: 7 4.181 1.546 0.326 0.390 0.833 0.333 C 1.122 S: 15 12.915 1.504 0.647 0.853 0.929 0.643 CB 1.109 14 residues pruned to eliminate duplicates T: 14 26.341 1.759 1.253 0.817 1.000 0.615 CB 1.400 U: 14 13.986 1.692 0.605 0.928 1.000 0.769 CB 1.001 13 residues pruned to eliminate duplicates V: 16 14.654 1.851 0.639 0.875 0.867 0.667 CB 1.047 15 residues pruned to eliminate duplicates W: 15 18.072 1.729 0.695 0.812 0.929 0.714 CB 1.353 15 residues pruned to eliminate duplicates X: 13 18.446 1.825 0.924 0.859 0.917 0.750 CB 1.217 13 residues pruned to eliminate duplicates Y: 16 24.294 1.595 0.976 0.915 1.000 0.733 CB 1.407 16 residues pruned to eliminate duplicates Z: 12 15.370 1.712 0.490 0.905 1.000 1.000 CB 1.293 14 residues pruned to eliminate duplicates Z: 26 26.169 1.751 0.661 0.879 1.000 0.760 CB 1.305 25 residues pruned to eliminate duplicates Z: 16 13.576 1.879 0.639 0.524 0.800 0.733 CB 1.389 16 residues pruned to eliminate duplicates Z: 17 15.055 1.643 0.791 0.839 0.875 0.500 CB 1.092 Z: 16 20.035 1.949 0.641 0.856 1.000 0.867 CB 1.193 15 residues pruned to eliminate duplicates Z: 14 19.504 1.784 0.900 0.802 1.000 0.769 CB 1.226 15 residues pruned to eliminate duplicates Z: 20 13.962 1.682 0.736 0.805 0.895 0.632 CB 0.939 21 residues pruned to eliminate duplicates Z: 15 14.516 1.641 0.775 0.877 1.000 0.857 CB 0.967 15 residues pruned to eliminate duplicates Z: 6 2.534 1.433 0.594 0.495 0.600 0.600 N 0.831 Z: 15 18.251 1.762 0.578 0.929 1.000 0.929 CB 1.228 15 residues pruned to eliminate duplicates Z: 14 20.385 1.845 0.886 0.869 0.923 0.692 CB 1.286 14 residues pruned to eliminate duplicates Z: 6 2.708 1.673 -0.065 0.368 0.800 0.600 O 1.115 Z: 13 25.823 1.807 1.011 0.897 1.000 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 14 14.039 1.971 0.435 0.833 0.923 0.846 CB 1.119 14 residues pruned to eliminate duplicates Z: 25 26.776 1.821 0.754 0.855 0.958 0.708 CB 1.318 26 residues pruned to eliminate duplicates Z: 11 7.957 1.551 0.212 0.818 0.900 0.500 O 1.129 Z: 8 7.908 1.593 0.424 0.829 1.000 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 15 9.523 1.586 0.526 0.808 0.857 0.429 CB 0.939 Z: 16 18.561 1.661 0.910 0.929 1.000 0.533 CB 1.057 16 residues pruned to eliminate duplicates Z: 13 13.530 1.659 0.496 0.916 1.000 0.833 CB 1.111 13 residues pruned to eliminate duplicates Z: 12 18.037 1.750 0.546 0.917 1.000 0.909 CB 1.419 12 residues pruned to eliminate duplicates Z: 9 15.892 1.761 0.924 0.902 1.000 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 15 23.928 1.684 1.035 0.866 0.929 0.643 N 1.471 15 residues pruned to eliminate duplicates Z: 10 11.969 1.631 0.880 0.714 0.889 0.444 N 1.206 Z: 6 6.539 1.618 0.527 0.669 0.800 0.800 O 1.266 Z: 16 6.931 1.489 0.575 0.360 0.800 0.533 CB 1.109 Z: 7 2.087 1.452 0.295 0.547 1.000 0.500 CB 0.433 Z: 7 5.640 1.675 0.553 0.437 0.667 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 10 3.452 1.517 0.458 0.241 0.667 0.444 CB 1.053 Z: 11 5.099 1.311 0.289 0.517 0.900 0.300 CB 1.043 5 residues pruned to eliminate duplicates Z: 15 18.447 1.746 0.660 0.938 1.000 0.929 CB 1.183 15 residues pruned to eliminate duplicates Z: 16 11.645 1.663 0.463 0.636 0.933 0.467 CB 1.166 11 residues pruned to eliminate duplicates Z: 13 18.483 1.707 0.917 0.777 0.917 0.667 O 1.393 13 residues pruned to eliminate duplicates Z: 16 20.278 1.571 0.867 0.859 1.000 0.667 CB 1.314 16 residues pruned to eliminate duplicates Z: 15 12.426 1.552 0.872 0.810 0.929 0.571 CB 0.940 15 residues pruned to eliminate duplicates Z: 9 3.196 1.558 0.565 0.177 0.625 0.500 CB 1.096 Z: 9 11.154 1.952 0.320 0.911 1.000 1.000 CB 1.085 9 residues pruned to eliminate duplicates Z: 7 4.173 1.450 0.336 0.367 1.000 0.333 CB 1.014 Z: 12 15.444 1.669 1.165 0.830 1.000 0.636 CB 0.969 11 residues pruned to eliminate duplicates Z: 10 9.928 1.713 0.588 0.765 0.889 0.778 CB 1.082 Z: 13 19.130 1.785 0.578 0.917 1.000 0.917 O 1.384 13 residues pruned to eliminate duplicates Z: 8 7.532 1.612 0.644 0.833 0.857 0.571 CB 0.941 Z: 9 6.366 1.569 0.283 0.788 0.875 0.625 O 0.992 9 residues pruned to eliminate duplicates Z: 24 22.994 1.771 0.543 0.916 1.000 0.957 CB 1.239 24 residues pruned to eliminate duplicates Z: 6 8.315 1.525 0.815 0.875 1.000 1.000 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 7.371 1.425 1.143 0.800 0.800 0.800 N 1.038 Z: 8 5.400 1.515 0.782 0.487 0.714 0.571 CB 1.073 Z: 17 10.909 1.721 0.551 0.580 0.938 0.562 CB 1.009 17 residues pruned to eliminate duplicates Z: 12 12.113 1.474 0.666 0.791 0.909 0.455 CB 1.267 12 residues pruned to eliminate duplicates Z: 8 7.593 1.617 0.426 0.576 1.000 0.714 CB 1.157 Z: 6 3.487 1.301 0.905 0.392 0.800 0.400 C 0.881 6 1.082 1.522 0.493 0.470 0.600 0.400 CB 0.366 ? Z: 17 15.988 1.749 0.660 0.861 1.000 0.688 CB 1.011 18 residues pruned to eliminate duplicates Z: 7 7.946 1.443 0.824 0.799 1.000 0.667 CB 0.949 7 residues pruned to eliminate duplicates Z: 12 10.214 1.533 0.488 0.871 0.909 0.727 CB 1.083 13 residues pruned to eliminate duplicates Z: 12 21.165 1.665 0.858 0.919 1.000 1.000 CB 1.455 13 residues pruned to eliminate duplicates 6 1.939 1.178 0.359 0.391 0.800 0.400 CB 0.760 ? Z: 7 11.039 1.745 0.665 0.857 1.000 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 2.999 1.801 0.492 0.278 0.600 0.400 O 1.069 8 residues pruned to eliminate duplicates Z: 14 23.093 1.828 0.789 0.865 1.000 0.923 CA 1.435 13 residues pruned to eliminate duplicates Z: 10 12.902 1.519 0.862 0.872 0.889 0.778 N 1.247 6 residues pruned to eliminate duplicates Z: 8 8.458 1.640 0.353 0.882 1.000 0.857 O 1.042 6 residues pruned to eliminate duplicates Z: 14 15.455 1.650 0.830 0.849 0.923 0.692 CB 1.141 14 residues pruned to eliminate duplicates Z: 13 12.261 1.568 0.452 0.861 0.917 0.750 O 1.246 13 residues pruned to eliminate duplicates Z: 22 14.367 1.745 0.724 0.792 0.905 0.762 CB 0.891 22 residues pruned to eliminate duplicates Z: 7 5.722 1.895 0.403 0.230 0.833 0.333 CB 1.444 7 residues pruned to eliminate duplicates 7 0.973 1.410 0.511 0.594 0.833 0.833 CB 0.205 ? Z: 24 21.227 1.834 0.736 0.858 0.870 0.783 CB 1.177 24 residues pruned to eliminate duplicates 6 1.479 1.494 0.335 0.642 0.800 0.600 CB 0.363 ? Z: 10 4.956 1.625 0.460 0.493 0.778 0.667 CB 0.902 9 residues pruned to eliminate duplicates Z: 18 12.178 1.806 0.994 0.523 0.706 0.294 CB 1.135 18 residues pruned to eliminate duplicates Z: 9 3.722 1.337 0.636 0.301 0.750 0.375 O 1.001 Z: 18 13.014 1.565 0.569 0.734 0.882 0.588 CB 1.180 18 residues pruned to eliminate duplicates Z: 10 8.677 1.553 0.807 0.672 0.667 0.556 O 1.320 10 residues pruned to eliminate duplicates Z: 7 5.440 1.634 0.545 0.611 0.833 0.667 CA 0.950 6 1.220 1.418 0.605 0.458 0.400 0.400 O 0.626 ? Z: 6 6.030 1.585 0.426 0.703 0.800 0.800 O 1.240 6 residues pruned to eliminate duplicates 6 1.113 1.407 -0.012 0.100 0.600 0.200 CB 0.994 ? Z: 10 5.025 1.404 1.038 0.305 1.000 0.333 CB 0.728 Z: 6 3.113 1.690 0.192 0.390 0.800 0.600 CB 0.970 Z: 12 10.043 1.602 0.543 0.863 0.909 0.727 CB 0.989 18 residues pruned to eliminate duplicates Z: 6 4.669 1.536 0.485 0.559 0.800 0.600 CB 1.080 Z: 7 3.270 1.165 0.232 0.593 1.000 0.500 O 0.851 Z: 6 2.399 1.531 0.442 0.350 0.600 0.600 CB 0.953 Z: 7 10.307 1.671 0.702 0.886 1.000 0.500 CB 1.068 Z: 7 6.901 1.717 0.544 0.754 0.833 0.833 CB 1.018 Z: 10 3.655 1.394 0.700 0.216 0.889 0.333 CB 0.808 Z: 7 4.683 1.190 0.500 0.815 0.833 0.667 O 0.977 Z: 7 2.297 1.502 0.217 0.577 0.667 0.500 CB 0.714 Z: 10 12.399 1.641 0.620 0.838 1.000 0.667 N 1.163 Z: 9 9.352 1.727 0.509 0.703 1.000 0.750 CB 1.055 9 residues pruned to eliminate duplicates Z: 10 12.772 1.732 0.672 0.618 0.889 0.333 CB 1.480 10 residues pruned to eliminate duplicates Z: 11 9.618 1.401 0.795 0.891 1.000 0.600 CB 0.869 11 residues pruned to eliminate duplicates Z: 8 3.189 1.447 0.508 0.259 0.714 0.429 CB 1.018 Z: 15 20.674 1.713 0.708 0.871 1.000 0.786 O 1.377 15 residues pruned to eliminate duplicates Z: 8 2.878 1.608 0.530 0.259 0.571 0.429 CB 1.019 Z: 13 6.952 1.484 0.607 0.360 0.750 0.333 CB 1.305 10 residues pruned to eliminate duplicates Z: 25 18.259 1.815 0.579 0.822 0.875 0.667 CB 1.124 25 residues pruned to eliminate duplicates Z: 14 13.000 1.668 0.504 0.878 1.000 0.846 CB 1.044 14 residues pruned to eliminate duplicates Z: 6 3.275 1.531 0.552 0.531 0.800 0.800 CB 0.747 Z: 19 14.744 1.744 0.963 0.820 0.778 0.444 CB 0.989 19 residues pruned to eliminate duplicates Z: 11 14.970 1.679 0.911 0.823 1.000 0.400 CB 1.116 12 residues pruned to eliminate duplicates 6 1.537 1.444 -0.024 0.300 0.600 0.600 CB 1.016 ? Z: 7 4.721 1.443 0.317 0.702 1.000 0.667 CB 0.843 7 1.407 1.552 0.424 0.482 0.833 0.667 CB 0.317 ? Z: 6 4.139 1.381 0.330 0.635 1.000 0.800 CB 0.887 Z: 7 6.329 1.423 0.924 0.841 0.833 0.667 N 0.844 6 residues pruned to eliminate duplicates Z: 25 22.809 1.849 0.730 0.851 0.958 0.625 CB 1.124 25 residues pruned to eliminate duplicates Z: 6 2.887 1.440 0.040 0.398 1.000 0.800 CB 0.960 Z: 15 5.718 1.408 0.569 0.444 0.786 0.571 CB 0.932 Z: 9 11.017 1.712 0.678 0.843 1.000 0.625 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 8.477 1.534 0.833 0.649 1.000 0.600 CA 1.173 6 residues pruned to eliminate duplicates Z: 12 17.328 1.924 0.593 0.847 1.000 0.818 CB 1.265 12 residues pruned to eliminate duplicates Z: 6 2.095 1.323 0.453 0.481 0.600 0.400 N 0.828 Z: 27 22.625 1.785 0.779 0.848 0.962 0.615 CB 1.078 27 residues pruned to eliminate duplicates Z: 7 4.458 1.209 0.720 0.742 0.833 0.500 O 0.846 Z: 12 3.813 1.536 0.582 0.435 0.818 0.364 CB 0.618 15 residues pruned to eliminate duplicates Z: 13 11.799 1.738 0.557 0.677 1.000 0.417 CB 1.069 13 residues pruned to eliminate duplicates Z: 12 14.890 1.774 0.451 0.920 1.000 1.000 CB 1.229 12 residues pruned to eliminate duplicates Z: 10 3.208 1.572 0.420 0.210 0.556 0.222 N 1.215 Z: 6 3.178 1.618 0.027 0.541 0.800 0.600 CB 1.027 Z: 10 4.679 1.335 0.412 0.530 0.889 0.444 CB 0.904 Z: 7 4.537 1.677 0.307 0.507 0.833 0.667 CB 1.006 Z: 12 11.244 1.715 0.376 0.792 0.909 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 6 2.024 1.505 -0.070 0.690 0.800 0.600 CB 0.679 6 residues pruned to eliminate duplicates Z: 9 3.776 1.484 0.200 0.496 0.750 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 16 19.688 1.715 0.838 0.905 0.933 0.600 CB 1.230 16 residues pruned to eliminate duplicates Z: 8 8.114 1.562 0.501 0.756 0.857 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 8 4.904 1.577 0.632 0.397 0.714 0.571 CB 1.125 Z: 10 8.239 1.541 0.685 0.838 1.000 0.556 CB 0.791 10 residues pruned to eliminate duplicates Z: 12 11.391 1.630 0.647 0.782 0.909 0.636 CB 1.098 12 residues pruned to eliminate duplicates Z: 11 5.901 1.370 0.352 0.490 0.900 0.800 CB 1.131 11 residues pruned to eliminate duplicates Z: 9 5.375 1.600 0.547 0.539 0.750 0.750 CB 0.985 Z: 6 2.600 1.401 0.381 0.394 0.800 0.600 N 0.840 Z: 6 3.391 1.458 0.099 0.712 0.800 0.600 CB 0.976 Z: 9 10.930 1.672 0.765 0.892 0.750 0.375 N 1.255 8 residues pruned to eliminate duplicates Z: 10 4.742 1.632 0.450 0.157 0.778 0.444 CB 1.306 10 residues pruned to eliminate duplicates 6 1.661 1.176 0.733 0.295 0.800 0.400 CB 0.573 ? Z: 6 4.427 1.482 0.016 0.843 1.000 0.800 CB 0.979 Z: 6 12.803 1.680 0.731 0.873 1.000 1.000 CB 1.434 7 residues pruned to eliminate duplicates Z: 10 10.978 1.707 0.507 0.852 0.889 0.667 CB 1.184 10 residues pruned to eliminate duplicates 6 1.214 1.174 0.103 0.469 0.600 0.400 CB 0.722 ? Z: 7 3.811 1.689 0.113 0.183 1.000 0.333 CB 1.211 Z: 11 7.673 1.560 0.573 0.786 0.800 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 19 9.639 1.765 0.587 0.241 0.778 0.333 CB 1.408 19 residues pruned to eliminate duplicates Z: 7 3.940 1.345 0.583 0.816 0.833 0.667 CB 0.689 Z: 12 7.730 1.539 0.539 0.841 0.818 0.545 CB 0.897 12 residues pruned to eliminate duplicates Z: 14 11.818 1.605 0.876 0.862 0.923 0.692 CB 0.866 14 residues pruned to eliminate duplicates Z: 6 7.436 1.560 0.838 0.808 0.800 0.800 CB 1.109 6 residues pruned to eliminate duplicates Z: 6 2.374 1.394 0.783 0.297 0.800 0.400 CB 0.670 Z: 7 4.055 1.494 0.384 0.357 0.833 0.500 O 1.121 Z: 6 2.664 1.329 0.055 0.644 1.000 0.600 CB 0.743 Z: 10 13.024 1.613 0.680 0.839 1.000 0.667 CB 1.197 10 residues pruned to eliminate duplicates Z: 10 4.604 1.568 0.262 0.289 0.778 0.444 N 1.264 Z: 6 8.337 1.538 0.613 0.880 1.000 1.000 CB 1.089 6 residues pruned to eliminate duplicates Z: 8 3.446 1.210 0.388 0.571 0.857 0.571 N 0.845 Z: 9 13.117 1.689 0.820 0.862 1.000 1.000 CB 1.107 9 residues pruned to eliminate duplicates Z: 8 3.947 1.592 0.560 0.168 0.714 0.429 CB 1.260 Z: 10 11.684 1.582 0.773 0.814 0.778 0.667 CB 1.360 10 residues pruned to eliminate duplicates Z: 8 3.299 1.538 0.282 0.599 0.571 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 24 6.414 1.602 0.272 0.290 0.739 0.435 CB 1.123 11 residues pruned to eliminate duplicates 6 1.889 1.346 0.126 0.428 0.800 0.800 CB 0.750 ? Z: 11 7.918 1.580 0.823 0.502 0.900 0.700 CB 0.964 15 residues pruned to eliminate duplicates Z: 6 5.616 1.600 0.415 0.467 0.800 0.600 CB 1.434 Z: 8 6.992 1.496 0.631 0.527 1.000 0.857 N 1.055 6 residues pruned to eliminate duplicates Z: 7 2.678 1.284 1.170 0.246 0.500 0.500 C 1.051 Z: 16 10.263 1.827 0.259 0.641 0.933 0.733 CB 1.081 16 residues pruned to eliminate duplicates Z: 11 10.366 1.635 0.492 0.889 0.800 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 11 7.110 1.537 0.200 0.754 0.900 0.800 O 1.081 11 residues pruned to eliminate duplicates Z: 26 19.994 1.808 0.594 0.847 0.920 0.680 CB 1.120 26 residues pruned to eliminate duplicates Z: 13 15.725 1.708 0.806 0.807 0.833 0.500 CB 1.351 13 residues pruned to eliminate duplicates Z: 7 5.868 1.624 0.439 0.493 1.000 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 9 6.079 1.611 0.508 0.385 0.875 0.625 CB 1.143 16 residues pruned to eliminate duplicates Z: 14 25.873 1.794 1.123 0.898 0.923 0.615 CB 1.460 15 residues pruned to eliminate duplicates Z: 6 2.613 1.623 0.167 0.178 0.800 0.400 CB 1.138 4 residues pruned to eliminate duplicates Z: 6 4.727 1.516 0.160 0.803 0.800 0.600 CB 1.153 Z: 15 12.501 1.608 0.440 0.881 1.000 0.857 CB 1.045 15 residues pruned to eliminate duplicates Z: 7 4.269 1.519 0.675 0.410 0.667 0.667 N 1.129 Z: 25 21.254 1.787 0.428 0.888 0.958 0.917 O 1.278 25 residues pruned to eliminate duplicates Z: 8 8.318 1.594 0.313 0.797 0.857 0.714 CB 1.352 8 residues pruned to eliminate duplicates Z: 15 16.640 1.688 1.007 0.832 0.857 0.500 CB 1.150 15 residues pruned to eliminate duplicates Z: 8 15.033 1.622 0.969 0.888 1.000 0.857 CB 1.281 8 residues pruned to eliminate duplicates Z: 7 5.037 1.227 0.847 0.765 1.000 0.333 CB 0.717 Z: 7 3.733 1.250 0.361 0.868 0.833 0.833 O 0.786 Z: 10 6.552 1.394 0.660 0.819 0.778 0.556 CB 0.920 Z: 11 8.133 1.654 0.727 0.718 0.800 0.400 CB 0.924 11 residues pruned to eliminate duplicates 6 1.838 1.255 0.185 0.355 0.800 0.400 O 0.808 ? Z: 7 3.985 1.444 0.703 0.402 0.833 0.500 N 0.879 Z: 9 2.371 1.289 0.818 0.609 0.750 0.250 CB 0.430 Z: 6 3.779 1.423 0.862 0.347 0.800 0.600 CB 0.942 Z: 15 19.930 1.756 0.923 0.940 1.000 0.714 CB 1.095 15 residues pruned to eliminate duplicates Z: 9 2.185 1.277 0.713 0.340 0.625 0.250 CB 0.672 353 residues left after pruning, divided into chains as follows: A: 26 B: 16 C: 8 D: 14 E: 11 F: 16 G: 14 H: 10 I: 15 J: 18 K: 33 L: 20 M: 11 N: 6 O: 16 P: 6 Q: 10 R: 23 S: 6 T: 15 U: 15 V: 7 W: 14 X: 6 Y: 7 Z: 10 CC for partial structure against native data = 31.50 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.480, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.657, Connect. = 0.759 for dens.mod. cycle 3 = 0.299, Contrast = 0.667, Connect. = 0.762 for dens.mod. cycle 4 = 0.299, Contrast = 0.676, Connect. = 0.765 for dens.mod. cycle 5 = 0.299, Contrast = 0.678, Connect. = 0.767 for dens.mod. cycle 6 = 0.299, Contrast = 0.681, Connect. = 0.769 for dens.mod. cycle 7 = 0.299, Contrast = 0.681, Connect. = 0.770 for dens.mod. cycle 8 = 0.299, Contrast = 0.681, Connect. = 0.772 for dens.mod. cycle 9 = 0.299, Contrast = 0.680, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1825 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 450 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 34.253 2.081 0.432 0.912 1.000 0.760 CB 1.627 B: 14 20.530 1.871 1.012 0.898 1.000 0.692 CB 1.082 C: 15 25.425 1.920 0.720 0.925 1.000 0.786 CB 1.444 D: 26 34.430 2.145 0.483 0.884 0.960 0.840 CB 1.630 27 residues pruned to eliminate duplicates E: 11 11.970 1.853 0.453 0.850 1.000 0.900 CB 1.042 F: 15 25.817 1.905 0.606 0.937 1.000 1.000 CB 1.569 15 residues pruned to eliminate duplicates G: 19 19.281 1.805 0.546 0.854 1.000 0.667 CB 1.202 H: 14 18.972 1.865 0.531 0.912 0.846 0.769 CB 1.544 14 residues pruned to eliminate duplicates I: 14 26.060 2.006 0.759 0.915 1.000 0.846 CB 1.447 14 residues pruned to eliminate duplicates J: 18 17.441 1.970 0.733 0.817 0.941 0.529 CB 1.000 18 residues pruned to eliminate duplicates K: 27 31.130 2.094 0.439 0.861 1.000 0.808 CB 1.488 27 residues pruned to eliminate duplicates L: 17 19.880 1.813 0.793 0.847 1.000 0.750 CB 1.135 M: 16 24.544 1.880 0.752 0.895 1.000 0.867 CA 1.379 N: 7 18.396 2.027 1.016 0.862 1.000 0.833 CB 1.349 O: 15 10.990 1.750 0.679 0.841 0.929 0.571 CB 0.803 P: 27 39.247 2.074 0.749 0.881 1.000 0.808 CB 1.537 25 residues pruned to eliminate duplicates Q: 10 12.635 1.917 0.437 0.779 0.889 0.889 CB 1.346 11 residues pruned to eliminate duplicates R: 27 24.487 1.957 0.283 0.863 0.923 0.769 CB 1.520 27 residues pruned to eliminate duplicates S: 26 29.635 2.074 0.372 0.881 1.000 0.920 CB 1.508 26 residues pruned to eliminate duplicates T: 10 17.736 1.982 0.556 0.865 1.000 1.000 CB 1.405 10 residues pruned to eliminate duplicates U: 27 32.427 2.098 0.444 0.852 1.000 0.846 CB 1.552 27 residues pruned to eliminate duplicates V: 27 28.600 2.083 0.350 0.857 1.000 0.846 CB 1.469 27 residues pruned to eliminate duplicates W: 26 36.239 2.097 0.732 0.877 1.000 0.800 CB 1.449 26 residues pruned to eliminate duplicates X: 27 36.128 2.086 0.663 0.869 0.962 0.769 CB 1.551 27 residues pruned to eliminate duplicates Y: 15 29.815 1.985 0.936 0.864 1.000 0.786 CB 1.519 16 residues pruned to eliminate duplicates Z: 12 15.332 1.842 0.619 0.888 0.909 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 15 26.203 1.975 0.756 0.856 1.000 0.714 CB 1.489 15 residues pruned to eliminate duplicates Z: 10 16.707 1.815 0.539 0.838 1.000 1.000 CB 1.490 Z: 25 29.039 2.114 0.251 0.860 1.000 0.792 CB 1.647 25 residues pruned to eliminate duplicates Z: 10 14.615 1.811 0.498 0.859 1.000 0.889 CB 1.322 10 residues pruned to eliminate duplicates Z: 16 18.294 1.908 0.345 0.858 0.933 0.600 CB 1.452 16 residues pruned to eliminate duplicates Z: 11 12.530 1.627 0.490 0.759 1.000 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 18 23.444 1.922 0.690 0.892 1.000 0.647 CB 1.258 19 residues pruned to eliminate duplicates Z: 18 17.378 1.831 0.490 0.897 1.000 0.824 CB 1.106 Z: 16 23.218 1.865 0.638 0.881 0.933 0.733 CB 1.523 16 residues pruned to eliminate duplicates Z: 17 17.847 1.680 0.589 0.822 1.000 0.562 CB 1.264 Z: 13 17.810 1.826 0.647 0.926 1.000 0.833 CB 1.198 13 residues pruned to eliminate duplicates Z: 11 14.425 1.856 0.895 0.855 0.800 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 16 29.443 1.891 0.948 0.868 1.000 0.800 CB 1.508 15 residues pruned to eliminate duplicates Z: 19 29.691 2.112 0.834 0.882 0.889 0.667 CB 1.471 19 residues pruned to eliminate duplicates Z: 8 14.665 1.904 0.711 0.836 1.000 0.714 CB 1.274 8 residues pruned to eliminate duplicates Z: 27 32.735 2.106 0.384 0.895 1.000 0.885 CB 1.579 27 residues pruned to eliminate duplicates Z: 11 18.810 1.776 0.709 0.901 1.000 0.800 CB 1.399 11 residues pruned to eliminate duplicates Z: 10 4.880 1.480 0.354 0.316 0.889 0.333 CB 1.119 Z: 17 19.301 1.837 0.839 0.892 0.938 0.750 CB 1.095 16 residues pruned to eliminate duplicates Z: 26 34.085 2.067 0.739 0.898 1.000 0.640 CB 1.356 26 residues pruned to eliminate duplicates Z: 8 9.549 2.012 0.666 0.462 0.857 0.429 CB 1.305 Z: 15 25.404 1.934 0.613 0.921 1.000 0.643 CB 1.531 15 residues pruned to eliminate duplicates Z: 15 21.201 1.770 1.017 0.865 1.000 0.714 CB 1.163 Z: 12 12.218 1.535 0.595 0.841 1.000 0.909 CB 1.122 10 residues pruned to eliminate duplicates Z: 10 10.842 1.858 0.502 0.666 0.778 0.556 N 1.429 8 residues pruned to eliminate duplicates Z: 27 36.843 2.078 0.824 0.873 0.962 0.808 CB 1.444 27 residues pruned to eliminate duplicates Z: 27 34.111 2.048 0.503 0.889 0.962 0.846 CB 1.628 27 residues pruned to eliminate duplicates Z: 15 8.520 1.734 0.672 0.355 0.786 0.500 N 1.170 Z: 15 22.181 1.943 0.519 0.862 0.929 0.857 CB 1.589 15 residues pruned to eliminate duplicates Z: 14 18.430 1.895 0.568 0.837 0.923 0.615 CB 1.395 14 residues pruned to eliminate duplicates Z: 16 26.321 1.841 0.779 0.899 1.000 0.800 CB 1.483 16 residues pruned to eliminate duplicates Z: 20 15.987 1.974 0.826 0.385 0.895 0.579 CB 1.286 Z: 9 9.212 1.697 0.774 0.834 0.750 0.625 CB 1.082 Z: 17 27.032 1.846 1.046 0.800 0.938 0.625 CB 1.468 17 residues pruned to eliminate duplicates Z: 15 21.051 1.930 0.818 0.879 0.929 0.786 CB 1.253 18 residues pruned to eliminate duplicates Z: 13 16.579 1.812 0.710 0.867 0.917 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 10 10.333 1.888 0.805 0.824 0.778 0.556 CB 0.982 9 residues pruned to eliminate duplicates Z: 17 25.474 1.906 0.759 0.911 0.938 0.812 CB 1.437 15 residues pruned to eliminate duplicates Z: 17 22.418 1.994 0.590 0.884 1.000 1.000 CB 1.277 17 residues pruned to eliminate duplicates Z: 15 14.800 1.655 0.789 0.797 0.857 0.571 CB 1.202 15 residues pruned to eliminate duplicates Z: 15 22.803 1.846 0.668 0.928 1.000 0.929 CB 1.386 15 residues pruned to eliminate duplicates Z: 15 27.242 1.958 0.852 0.879 1.000 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 29 32.183 2.006 0.577 0.847 1.000 0.821 CB 1.428 29 residues pruned to eliminate duplicates Z: 15 26.467 1.910 0.607 0.920 1.000 1.000 O 1.623 16 residues pruned to eliminate duplicates Z: 15 29.443 1.984 0.828 0.905 1.000 0.786 CB 1.544 15 residues pruned to eliminate duplicates Z: 14 32.236 2.063 1.176 0.939 0.923 0.462 CB 1.500 14 residues pruned to eliminate duplicates Z: 15 11.297 1.663 0.413 0.820 1.000 0.786 CB 0.973 16 residues pruned to eliminate duplicates Z: 16 16.509 1.672 0.961 0.917 0.933 0.733 CB 0.983 16 residues pruned to eliminate duplicates Z: 14 11.321 1.664 0.824 0.828 0.923 0.769 CB 0.844 14 residues pruned to eliminate duplicates Z: 16 23.900 1.836 0.662 0.883 1.000 0.600 CA 1.462 16 residues pruned to eliminate duplicates Z: 14 14.545 1.826 0.695 0.764 0.846 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 7 8.659 2.009 0.333 0.725 1.000 0.833 CB 1.078 7 residues pruned to eliminate duplicates Z: 16 18.462 1.934 0.705 0.880 1.000 0.867 CB 1.048 16 residues pruned to eliminate duplicates Z: 12 3.364 1.583 0.226 0.317 0.727 0.182 CB 0.880 Z: 49 29.472 1.929 0.564 0.600 0.938 0.625 CB 1.367 55 residues pruned to eliminate duplicates Z: 8 7.539 1.633 0.324 0.742 0.857 0.429 CB 1.238 8 residues pruned to eliminate duplicates Z: 9 11.532 1.832 0.626 0.566 1.000 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 7 6.709 1.619 0.246 0.827 0.833 0.833 CB 1.228 Z: 19 15.387 1.682 0.735 0.760 0.833 0.611 CB 1.184 19 residues pruned to eliminate duplicates Z: 15 15.727 1.740 0.715 0.862 1.000 0.571 CB 1.034 15 residues pruned to eliminate duplicates Z: 8 10.925 1.834 0.357 0.866 1.000 0.857 CB 1.215 8 residues pruned to eliminate duplicates Z: 16 15.743 1.812 0.397 0.915 1.000 0.933 CB 1.135 Z: 16 27.784 1.889 1.121 0.933 1.000 0.533 CB 1.249 18 residues pruned to eliminate duplicates Z: 14 27.963 2.078 0.763 0.932 0.923 0.923 CB 1.602 14 residues pruned to eliminate duplicates Z: 9 16.630 1.878 0.633 0.835 1.000 0.875 CB 1.435 11 residues pruned to eliminate duplicates Z: 15 25.919 1.897 0.820 0.930 0.929 0.714 CB 1.510 15 residues pruned to eliminate duplicates Z: 16 25.783 1.844 1.054 0.908 1.000 0.400 CB 1.248 16 residues pruned to eliminate duplicates Z: 12 14.922 1.873 0.582 0.874 1.000 0.909 CB 1.105 Z: 24 20.810 2.062 0.639 0.495 0.913 0.478 CB 1.413 25 residues pruned to eliminate duplicates Z: 19 25.444 1.864 0.828 0.896 0.944 0.889 CB 1.335 17 residues pruned to eliminate duplicates Z: 16 17.875 1.828 0.755 0.730 1.000 0.667 CB 1.170 12 residues pruned to eliminate duplicates Z: 10 14.642 1.955 0.854 0.780 0.889 0.889 CB 1.183 11 residues pruned to eliminate duplicates Z: 6 8.980 1.874 0.535 0.660 0.800 0.600 CB 1.505 Z: 7 4.442 1.760 0.314 0.421 0.833 0.500 CB 1.022 Z: 18 22.435 1.999 0.525 0.833 1.000 0.706 CB 1.339 18 residues pruned to eliminate duplicates Z: 8 16.633 1.891 0.656 0.888 1.000 1.000 CB 1.446 7 residues pruned to eliminate duplicates Z: 27 31.372 1.987 0.579 0.879 0.962 0.731 CB 1.480 27 residues pruned to eliminate duplicates Z: 15 26.050 1.920 0.933 0.890 1.000 0.857 CB 1.351 15 residues pruned to eliminate duplicates Z: 43 21.648 1.888 0.810 0.516 0.833 0.500 CB 1.155 42 residues pruned to eliminate duplicates Z: 13 20.500 1.803 0.960 0.838 0.917 0.583 CB 1.365 12 residues pruned to eliminate duplicates Z: 8 15.588 1.896 0.820 0.691 1.000 0.429 CB 1.433 8 residues pruned to eliminate duplicates Z: 7 3.831 1.539 0.449 0.487 0.667 0.667 CB 1.065 Z: 18 26.878 1.846 1.102 0.868 0.882 0.588 CB 1.392 19 residues pruned to eliminate duplicates Z: 16 25.118 1.846 0.759 0.873 1.000 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 6 3.365 1.632 1.035 0.846 0.800 0.600 CB 0.421 Z: 11 21.404 2.077 0.536 0.865 1.000 0.900 CB 1.554 11 residues pruned to eliminate duplicates Z: 27 33.420 2.095 0.558 0.874 0.962 0.846 CB 1.521 27 residues pruned to eliminate duplicates Z: 16 21.996 1.786 0.643 0.908 1.000 0.867 CB 1.375 14 residues pruned to eliminate duplicates Z: 26 34.961 2.123 0.535 0.902 1.000 0.960 CB 1.530 26 residues pruned to eliminate duplicates Z: 12 15.317 1.670 0.629 0.853 0.909 0.727 CB 1.381 12 residues pruned to eliminate duplicates Z: 16 20.650 1.725 0.785 0.857 0.933 0.800 CB 1.367 16 residues pruned to eliminate duplicates Z: 8 11.254 1.921 0.535 0.885 0.857 0.714 CB 1.215 7 residues pruned to eliminate duplicates Z: 15 22.342 1.939 0.412 0.914 0.929 0.857 O 1.661 15 residues pruned to eliminate duplicates Z: 10 14.837 1.875 0.957 0.885 0.889 0.667 CB 1.094 11 residues pruned to eliminate duplicates Z: 9 8.131 1.803 0.464 0.734 0.875 0.500 CB 1.009 Z: 33 12.183 1.776 0.443 0.356 0.781 0.469 CB 1.256 17 residues pruned to eliminate duplicates Z: 12 8.423 1.718 0.841 0.719 0.727 0.455 CB 0.906 12 residues pruned to eliminate duplicates Z: 8 10.337 1.800 0.756 0.570 0.857 0.571 N 1.348 Z: 9 16.762 1.887 0.861 0.816 0.875 0.750 CB 1.465 9 residues pruned to eliminate duplicates Z: 17 20.869 2.040 0.500 0.894 0.938 0.875 CB 1.304 17 residues pruned to eliminate duplicates Z: 15 20.907 1.956 0.549 0.832 0.929 0.714 CB 1.491 15 residues pruned to eliminate duplicates Z: 9 17.184 1.792 0.558 0.888 1.000 0.750 N 1.567 9 residues pruned to eliminate duplicates Z: 26 18.531 1.803 0.622 0.868 1.000 0.800 CB 0.926 19 residues pruned to eliminate duplicates Z: 9 11.799 1.830 0.522 0.804 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 6 3.124 1.814 0.261 0.427 0.800 0.600 CB 0.824 4 residues pruned to eliminate duplicates Z: 15 23.489 1.900 0.842 0.897 1.000 0.857 CB 1.283 15 residues pruned to eliminate duplicates Z: 9 10.645 1.836 0.884 0.767 0.875 0.500 CB 0.981 9 residues pruned to eliminate duplicates Z: 8 12.295 1.907 0.529 0.795 1.000 0.714 CB 1.231 7 residues pruned to eliminate duplicates Z: 14 6.954 1.849 0.618 0.308 0.692 0.308 CB 1.153 14 residues pruned to eliminate duplicates Z: 8 10.681 1.688 0.795 0.717 0.857 0.714 CB 1.277 Z: 7 8.150 1.632 0.603 0.776 0.833 0.833 CB 1.196 7 residues pruned to eliminate duplicates Z: 25 37.988 2.107 0.642 0.890 1.000 0.708 CB 1.612 25 residues pruned to eliminate duplicates Z: 22 11.150 1.750 0.466 0.437 0.762 0.476 CB 1.328 16 residues pruned to eliminate duplicates Z: 18 11.697 1.887 0.364 0.652 0.765 0.529 CB 1.251 14 residues pruned to eliminate duplicates Z: 14 17.937 1.923 0.683 0.850 1.000 0.769 CB 1.139 14 residues pruned to eliminate duplicates Z: 8 6.436 1.672 0.662 0.427 0.857 0.429 CB 1.102 8 residues pruned to eliminate duplicates Z: 11 5.599 1.616 0.607 0.651 0.500 0.400 CB 1.185 9 residues pruned to eliminate duplicates Z: 12 17.587 1.947 0.620 0.885 1.000 0.818 CB 1.215 12 residues pruned to eliminate duplicates Z: 17 27.724 1.924 0.673 0.927 1.000 0.938 CB 1.508 17 residues pruned to eliminate duplicates Z: 20 19.535 1.776 0.775 0.715 0.947 0.789 CB 1.236 20 residues pruned to eliminate duplicates Z: 16 21.616 1.852 1.298 0.902 0.867 0.667 CB 1.080 18 residues pruned to eliminate duplicates Z: 14 30.983 2.081 0.709 0.930 1.000 0.846 CB 1.690 14 residues pruned to eliminate duplicates Z: 27 30.282 2.035 0.664 0.851 0.962 0.769 CB 1.350 27 residues pruned to eliminate duplicates Z: 10 5.906 1.618 0.647 0.425 0.667 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 7 4.486 1.470 0.403 0.522 0.833 0.833 CB 1.043 Z: 6 5.779 1.840 0.036 0.749 0.800 0.800 CB 1.357 5 residues pruned to eliminate duplicates Z: 15 17.026 1.708 0.597 0.876 0.929 0.929 CB 1.305 15 residues pruned to eliminate duplicates Z: 9 19.289 1.881 0.852 0.886 1.000 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 19 17.270 1.940 0.619 0.844 0.944 0.722 CB 1.020 19 residues pruned to eliminate duplicates Z: 26 11.719 1.755 0.574 0.431 0.800 0.440 CB 1.140 26 residues pruned to eliminate duplicates Z: 17 13.367 1.711 0.515 0.882 0.875 0.562 CB 1.066 17 residues pruned to eliminate duplicates Z: 7 7.734 1.536 0.871 0.539 0.833 0.667 N 1.269 6 residues pruned to eliminate duplicates Z: 9 13.856 1.863 0.314 0.871 1.000 0.875 CA 1.459 9 residues pruned to eliminate duplicates Z: 9 10.565 1.638 0.628 0.889 1.000 1.000 CB 1.008 Z: 7 7.938 1.711 0.573 0.663 0.833 0.667 CB 1.243 Z: 16 15.164 1.808 0.385 0.895 0.933 0.800 CB 1.201 16 residues pruned to eliminate duplicates Z: 17 20.791 1.883 0.894 0.874 0.938 0.250 CB 1.132 17 residues pruned to eliminate duplicates Z: 10 9.013 1.745 0.561 0.468 0.889 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 13.357 1.818 0.716 0.860 1.000 0.625 CB 1.113 9 residues pruned to eliminate duplicates Z: 12 12.926 1.577 0.726 0.817 0.909 0.636 O 1.196 11 residues pruned to eliminate duplicates Z: 27 18.193 1.862 0.322 0.680 0.885 0.846 CB 1.389 27 residues pruned to eliminate duplicates Z: 11 17.923 1.646 0.806 0.902 1.000 0.900 N 1.360 10 residues pruned to eliminate duplicates Z: 17 18.431 1.967 0.462 0.863 0.938 0.812 CB 1.254 17 residues pruned to eliminate duplicates Z: 15 28.617 1.939 0.686 0.942 1.000 1.000 CB 1.622 15 residues pruned to eliminate duplicates Z: 24 22.066 2.047 0.686 0.579 0.913 0.696 CB 1.353 24 residues pruned to eliminate duplicates Z: 10 15.986 1.698 0.688 0.871 1.000 0.889 O 1.356 12 residues pruned to eliminate duplicates Z: 13 11.677 1.740 0.668 0.891 0.917 0.583 CB 0.911 13 residues pruned to eliminate duplicates Z: 39 18.773 1.912 0.599 0.523 0.842 0.553 CB 1.157 39 residues pruned to eliminate duplicates Z: 10 13.852 1.771 0.530 0.865 1.000 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 16 14.944 1.781 0.512 0.785 1.000 0.867 CB 1.115 16 residues pruned to eliminate duplicates Z: 8 6.274 1.752 0.646 0.589 0.714 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 9 15.562 1.872 0.530 0.847 1.000 0.875 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 11.094 1.895 0.201 0.872 0.875 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 7 3.866 1.550 0.381 0.490 0.667 0.500 CB 1.117 Z: 7 6.260 1.602 0.607 0.472 0.833 0.500 N 1.226 Z: 6 5.197 1.480 0.840 0.317 0.800 0.400 O 1.307 Z: 7 4.897 1.738 0.648 0.584 0.667 0.667 CB 0.966 Z: 6 6.930 1.695 0.328 0.774 1.000 0.800 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 3.796 1.430 0.179 0.290 1.000 0.571 CB 1.077 Z: 16 13.898 1.737 0.687 0.837 0.933 0.533 CB 0.982 16 residues pruned to eliminate duplicates Z: 6 12.165 2.034 0.471 0.733 1.000 0.800 CB 1.474 10 residues pruned to eliminate duplicates 8 1.971 1.410 0.197 0.348 0.714 0.429 CA 0.729 ? Z: 13 13.366 1.788 0.621 0.831 0.917 0.833 CB 1.091 11 residues pruned to eliminate duplicates Z: 6 3.676 1.723 0.879 0.558 0.800 0.600 CB 0.600 6 residues pruned to eliminate duplicates Z: 13 6.888 1.742 0.291 0.334 0.750 0.500 CB 1.413 6 residues pruned to eliminate duplicates Z: 6 3.964 1.410 0.408 0.767 0.800 0.600 CB 0.881 Z: 9 10.229 1.859 0.434 0.672 0.875 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 18 24.059 1.832 0.988 0.888 0.882 0.647 CB 1.309 18 residues pruned to eliminate duplicates Z: 9 13.007 1.867 0.637 0.891 0.875 0.750 CB 1.236 9 residues pruned to eliminate duplicates Z: 28 12.359 1.825 0.427 0.407 0.778 0.407 CB 1.294 28 residues pruned to eliminate duplicates Z: 7 3.859 1.507 0.241 0.712 0.833 0.333 CB 0.834 6 1.511 1.385 0.687 0.360 0.600 0.600 CB 0.561 ? Z: 8 4.599 1.416 0.580 0.353 0.857 0.714 CB 1.063 Z: 25 38.773 2.124 0.678 0.910 1.000 0.833 CB 1.575 25 residues pruned to eliminate duplicates Z: 24 9.689 1.779 0.483 0.371 0.739 0.435 CB 1.189 24 residues pruned to eliminate duplicates Z: 6 4.788 1.758 0.250 0.844 1.000 1.000 CB 0.725 Z: 10 16.278 1.799 0.588 0.785 1.000 0.667 CB 1.478 10 residues pruned to eliminate duplicates Z: 10 14.556 1.710 0.728 0.871 1.000 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 20.649 1.953 0.590 0.881 1.000 0.889 O 1.605 10 residues pruned to eliminate duplicates Z: 10 2.760 1.371 0.138 0.311 0.778 0.222 CB 0.935 Z: 6 3.358 1.395 0.759 0.300 0.800 0.800 CB 0.957 Z: 9 3.902 1.386 0.372 0.389 0.750 0.500 N 1.089 Z: 14 13.963 1.762 0.620 0.856 0.923 0.846 CB 1.084 14 residues pruned to eliminate duplicates Z: 7 3.032 1.668 0.565 0.409 0.833 0.333 CB 0.626 Z: 7 7.233 1.532 0.626 0.647 0.833 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 10 11.119 1.792 0.545 0.704 0.889 0.444 CB 1.251 10 residues pruned to eliminate duplicates Z: 13 16.998 1.626 1.042 0.866 0.917 0.500 CB 1.180 13 residues pruned to eliminate duplicates Z: 25 28.833 2.020 0.626 0.822 0.958 0.708 CB 1.414 25 residues pruned to eliminate duplicates Z: 6 3.807 1.393 0.661 0.764 0.800 0.800 CB 0.727 6 residues pruned to eliminate duplicates Z: 9 17.037 1.777 0.780 0.866 1.000 0.875 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 6.834 1.658 0.300 0.721 0.833 0.667 N 1.272 7 residues pruned to eliminate duplicates Z: 17 14.316 1.785 0.442 0.907 0.938 0.750 CB 1.054 16 residues pruned to eliminate duplicates Z: 6 4.561 1.342 0.681 0.693 0.800 0.600 O 0.947 Z: 25 13.827 1.873 0.441 0.474 0.792 0.458 CB 1.356 25 residues pruned to eliminate duplicates Z: 9 8.756 1.516 0.809 0.824 1.000 0.750 CB 0.853 8 residues pruned to eliminate duplicates Z: 21 18.741 1.860 0.604 0.724 0.900 0.750 CB 1.275 21 residues pruned to eliminate duplicates Z: 12 3.640 1.358 0.301 0.204 0.818 0.455 O 1.078 Z: 7 3.779 1.485 0.533 0.383 0.833 0.500 O 0.921 Z: 14 7.467 1.517 0.698 0.313 0.923 0.615 CB 1.072 14 residues pruned to eliminate duplicates Z: 11 17.379 1.683 0.785 0.884 1.000 0.900 CB 1.322 11 residues pruned to eliminate duplicates Z: 7 5.121 1.655 0.346 0.587 0.667 0.667 CB 1.296 Z: 6 2.565 1.378 -0.037 0.338 1.000 0.600 N 1.031 Z: 7 6.349 1.662 0.300 0.543 0.833 0.500 N 1.380 Z: 8 8.017 1.767 0.501 0.543 0.714 0.571 CA 1.533 8 residues pruned to eliminate duplicates Z: 17 19.878 1.809 0.652 0.760 0.938 0.750 CB 1.407 17 residues pruned to eliminate duplicates Z: 11 11.064 1.725 0.453 0.754 0.900 0.800 O 1.237 11 residues pruned to eliminate duplicates Z: 11 12.035 1.731 0.582 0.739 0.800 0.600 N 1.403 11 residues pruned to eliminate duplicates Z: 14 16.418 1.957 0.726 0.898 0.923 0.846 CB 1.044 14 residues pruned to eliminate duplicates Z: 8 3.683 1.531 0.728 0.217 0.714 0.429 CB 1.027 Z: 7 3.801 1.657 0.092 0.774 1.000 0.667 CB 0.673 Z: 8 3.153 1.301 0.437 0.294 0.857 0.286 CB 0.936 Z: 10 12.158 1.910 0.606 0.615 0.889 0.556 CB 1.333 13 residues pruned to eliminate duplicates 6 1.815 1.265 0.299 0.589 0.800 0.600 CB 0.567 ? Z: 22 15.547 1.643 0.821 0.590 0.905 0.571 CB 1.150 11 residues pruned to eliminate duplicates Z: 16 7.505 1.669 0.423 0.578 0.800 0.667 CB 0.946 16 residues pruned to eliminate duplicates Z: 6 5.255 1.418 0.570 0.616 1.000 0.600 CB 0.946 Z: 7 7.642 1.779 0.481 0.591 1.000 0.667 CB 1.086 Z: 6 3.134 1.438 0.461 0.480 0.800 0.800 CA 0.851 Z: 14 10.928 1.776 0.262 0.798 0.923 0.615 CB 1.128 14 residues pruned to eliminate duplicates Z: 10 2.646 1.554 0.361 0.090 0.667 0.556 N 1.060 7 1.355 1.865 0.913 0.899 1.000 0.833 CB 0.111 ? Z: 8 5.512 1.532 0.718 0.361 0.857 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 9 16.424 1.946 0.892 0.861 1.000 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 6 6.530 1.658 0.399 0.428 1.000 0.600 O 1.357 Z: 14 13.592 1.691 0.741 0.868 0.923 0.769 CB 1.014 14 residues pruned to eliminate duplicates Z: 17 11.521 1.720 0.526 0.566 0.938 0.812 CB 1.098 16 residues pruned to eliminate duplicates Z: 7 4.318 1.454 0.656 0.807 0.667 0.333 CB 0.841 7 residues pruned to eliminate duplicates Z: 8 7.456 1.550 0.395 0.841 0.857 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 19 12.340 1.693 0.249 0.601 0.889 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 8 3.288 1.516 0.344 0.299 0.571 0.429 CA 1.336 Z: 7 4.195 1.833 0.558 0.527 0.667 0.500 CB 0.876 Z: 13 14.349 1.799 0.699 0.665 1.000 0.750 CB 1.164 13 residues pruned to eliminate duplicates 6 1.893 1.403 0.181 0.221 0.800 0.400 CB 0.886 ? Z: 17 14.010 1.788 0.475 0.881 0.938 0.875 CB 1.026 17 residues pruned to eliminate duplicates Z: 6 2.778 1.879 0.039 0.178 0.600 0.400 N 1.565 Z: 7 5.776 1.465 0.417 0.854 1.000 0.833 CB 0.839 Z: 7 5.750 1.574 0.322 0.622 0.833 0.667 CB 1.207 7 residues pruned to eliminate duplicates Z: 14 11.133 1.703 0.754 0.389 0.923 0.462 CB 1.260 14 residues pruned to eliminate duplicates Z: 10 15.213 1.713 0.868 0.858 1.000 0.333 CB 1.167 10 residues pruned to eliminate duplicates Z: 7 2.138 1.497 -0.028 0.396 0.833 0.667 CB 0.803 Z: 19 13.168 1.739 0.531 0.604 0.889 0.667 CB 1.187 19 residues pruned to eliminate duplicates Z: 8 3.049 1.248 0.218 0.493 0.857 0.571 N 0.890 Using tripeptides from previous cycle as seeds Z: 24 28.549 2.129 0.197 0.919 1.000 0.870 CB 1.647 24 residues pruned to eliminate duplicates Z: 51 26.122 1.929 0.376 0.673 0.900 0.740 CB 1.318 47 residues pruned to eliminate duplicates Z: 26 28.506 2.050 0.243 0.903 1.000 0.840 CB 1.594 26 residues pruned to eliminate duplicates Z: 43 33.913 1.998 0.573 0.768 0.952 0.786 CB 1.378 46 residues pruned to eliminate duplicates Z: 25 38.217 2.134 0.641 0.899 1.000 0.833 CB 1.592 25 residues pruned to eliminate duplicates Z: 44 38.891 2.028 0.665 0.794 0.977 0.767 CB 1.389 69 residues pruned to eliminate duplicates Z: 25 35.964 2.145 0.502 0.899 1.000 0.875 CB 1.629 25 residues pruned to eliminate duplicates Z: 48 31.347 1.993 0.515 0.720 0.957 0.532 CB 1.297 48 residues pruned to eliminate duplicates Z: 45 28.094 1.977 0.393 0.708 0.909 0.773 CB 1.400 45 residues pruned to eliminate duplicates Z: 47 32.512 1.976 0.522 0.720 0.978 0.739 CB 1.336 43 residues pruned to eliminate duplicates Z: 28 33.655 2.086 0.476 0.854 1.000 0.778 CB 1.554 28 residues pruned to eliminate duplicates Z: 47 39.783 2.007 0.714 0.754 0.978 0.717 CB 1.390 47 residues pruned to eliminate duplicates Z: 26 37.230 2.109 0.760 0.876 0.960 0.840 CB 1.519 26 residues pruned to eliminate duplicates Z: 47 40.085 2.003 0.794 0.743 0.935 0.717 CB 1.416 47 residues pruned to eliminate duplicates Z: 43 36.096 1.985 0.695 0.735 0.929 0.619 CB 1.443 43 residues pruned to eliminate duplicates Z: 48 35.407 2.007 0.676 0.722 0.915 0.638 CB 1.372 48 residues pruned to eliminate duplicates Z: 30 34.416 2.034 0.625 0.803 1.000 0.828 CB 1.485 30 residues pruned to eliminate duplicates Z: 32 30.997 2.022 0.662 0.766 0.968 0.742 CB 1.353 32 residues pruned to eliminate duplicates Z: 31 29.244 2.022 0.551 0.747 0.967 0.800 CB 1.412 31 residues pruned to eliminate duplicates Z: 30 30.835 2.044 0.530 0.784 1.000 0.759 CB 1.425 30 residues pruned to eliminate duplicates Z: 45 36.504 2.023 0.609 0.766 0.977 0.750 CB 1.367 45 residues pruned to eliminate duplicates Z: 58 33.838 1.971 0.555 0.690 0.895 0.684 CB 1.373 58 residues pruned to eliminate duplicates Z: 44 30.452 1.972 0.534 0.715 0.953 0.674 CB 1.325 44 residues pruned to eliminate duplicates Z: 44 38.835 2.034 0.626 0.752 0.977 0.744 CB 1.465 44 residues pruned to eliminate duplicates Z: 46 36.954 1.978 0.681 0.735 0.978 0.644 CB 1.372 46 residues pruned to eliminate duplicates Z: 10 15.828 1.877 0.812 0.745 0.889 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 42 36.941 2.008 0.684 0.752 0.951 0.756 CB 1.433 42 residues pruned to eliminate duplicates Z: 13 18.718 1.787 0.814 0.761 1.000 0.667 CB 1.322 13 residues pruned to eliminate duplicates Z: 43 35.324 2.003 0.675 0.731 0.952 0.714 CB 1.386 43 residues pruned to eliminate duplicates Z: 17 16.051 1.833 0.757 0.687 1.000 0.500 CB 1.049 17 residues pruned to eliminate duplicates Z: 12 16.477 1.852 0.607 0.695 1.000 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 13 13.787 1.883 0.603 0.773 0.917 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 54 29.410 1.867 0.522 0.642 0.943 0.679 CB 1.320 54 residues pruned to eliminate duplicates Z: 17 15.490 1.833 0.553 0.652 1.000 0.562 CB 1.181 17 residues pruned to eliminate duplicates Z: 37 32.572 2.009 0.663 0.768 0.944 0.667 CB 1.356 37 residues pruned to eliminate duplicates Z: 9 3.862 1.677 0.140 0.493 0.750 0.625 CB 0.959 9 residues pruned to eliminate duplicates Z: 18 13.046 1.840 0.550 0.559 0.882 0.529 CB 1.188 18 residues pruned to eliminate duplicates Z: 8 13.339 2.071 0.534 0.571 1.000 0.571 CB 1.482 10 residues pruned to eliminate duplicates Z: 13 25.169 2.026 0.701 0.901 1.000 1.000 CA 1.504 13 residues pruned to eliminate duplicates Z: 13 19.300 1.879 0.866 0.709 0.917 0.583 CA 1.433 13 residues pruned to eliminate duplicates Z: 17 21.478 1.969 0.771 0.703 1.000 0.562 CB 1.280 17 residues pruned to eliminate duplicates Z: 17 19.427 1.954 0.883 0.689 0.875 0.562 CB 1.268 17 residues pruned to eliminate duplicates Z: 17 20.721 1.968 0.824 0.735 0.875 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 17 20.435 1.923 0.760 0.709 1.000 0.562 CB 1.248 17 residues pruned to eliminate duplicates Z: 16 19.639 1.990 0.906 0.770 0.867 0.600 CB 1.215 16 residues pruned to eliminate duplicates Z: 17 21.075 1.942 0.672 0.725 1.000 0.750 CB 1.325 17 residues pruned to eliminate duplicates Z: 15 24.910 2.047 1.016 0.841 0.929 0.714 CB 1.296 16 residues pruned to eliminate duplicates Z: 17 25.820 1.822 0.909 0.831 1.000 0.688 CA 1.394 17 residues pruned to eliminate duplicates Z: 17 17.736 1.956 0.617 0.662 0.938 0.562 CB 1.287 17 residues pruned to eliminate duplicates Z: 16 20.204 1.988 1.044 0.785 0.800 0.600 CB 1.248 16 residues pruned to eliminate duplicates Z: 7 3.860 1.753 0.616 0.235 0.667 0.333 N 1.135 6 residues pruned to eliminate duplicates Z: 8 10.968 1.729 0.697 0.779 1.000 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 8 10.105 1.876 1.075 0.766 0.857 0.571 CB 0.904 9 residues pruned to eliminate duplicates Z: 9 10.290 1.850 0.540 0.696 1.000 0.750 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 14.796 1.896 0.867 0.840 1.000 0.833 CA 1.274 7 residues pruned to eliminate duplicates Z: 10 10.515 1.880 0.649 0.694 0.778 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 10 8.619 1.858 0.454 0.699 0.778 0.667 CB 1.141 10 residues pruned to eliminate duplicates Z: 17 7.066 1.626 0.471 0.439 0.750 0.500 CB 1.049 11 residues pruned to eliminate duplicates Z: 18 18.527 1.676 0.730 0.843 0.941 0.706 CB 1.226 18 residues pruned to eliminate duplicates Z: 32 25.448 1.840 0.586 0.756 0.968 0.710 CB 1.289 31 residues pruned to eliminate duplicates Z: 16 13.728 1.668 0.597 0.809 0.800 0.600 CB 1.271 17 residues pruned to eliminate duplicates Z: 8 7.277 1.510 0.789 0.825 0.714 0.571 CB 1.075 8 residues pruned to eliminate duplicates Z: 34 25.544 1.811 0.622 0.774 0.939 0.667 CB 1.265 34 residues pruned to eliminate duplicates Z: 10 13.526 1.774 0.502 0.902 1.000 0.889 CB 1.207 10 residues pruned to eliminate duplicates Z: 12 10.429 1.743 0.373 0.651 0.818 0.636 CB 1.395 12 residues pruned to eliminate duplicates Z: 12 15.950 1.745 0.514 0.912 1.000 0.818 CB 1.289 12 residues pruned to eliminate duplicates Z: 16 18.185 1.747 0.649 0.796 0.933 0.733 CB 1.348 16 residues pruned to eliminate duplicates Z: 34 25.850 1.815 0.734 0.757 0.970 0.576 CB 1.173 34 residues pruned to eliminate duplicates Z: 13 13.644 1.766 0.491 0.771 1.000 0.750 CB 1.177 13 residues pruned to eliminate duplicates Z: 16 14.906 1.741 0.615 0.752 0.867 0.733 CB 1.261 16 residues pruned to eliminate duplicates Z: 11 13.309 1.823 0.571 0.878 1.000 0.900 CB 1.066 11 residues pruned to eliminate duplicates Z: 17 15.760 1.693 0.590 0.775 0.938 0.625 CB 1.225 17 residues pruned to eliminate duplicates Z: 11 15.705 1.901 0.442 0.826 1.000 1.000 CB 1.366 11 residues pruned to eliminate duplicates Z: 11 12.734 1.921 0.450 0.788 0.900 0.800 CB 1.247 11 residues pruned to eliminate duplicates Z: 12 16.308 1.901 0.583 0.792 1.000 0.909 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 16.416 1.911 0.541 0.824 1.000 0.900 CB 1.331 11 residues pruned to eliminate duplicates Z: 10 21.457 2.008 0.668 0.913 1.000 1.000 CB 1.511 12 residues pruned to eliminate duplicates Z: 13 21.432 1.869 0.644 0.920 1.000 1.000 CB 1.418 13 residues pruned to eliminate duplicates Z: 12 17.772 1.817 0.797 0.753 1.000 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 11 19.170 1.915 0.736 0.827 0.900 0.800 CB 1.526 11 residues pruned to eliminate duplicates Z: 18 13.858 1.739 0.631 0.624 0.882 0.588 CB 1.196 18 residues pruned to eliminate duplicates Z: 16 12.854 1.791 0.917 0.616 0.867 0.533 CB 0.999 16 residues pruned to eliminate duplicates Z: 13 17.791 1.795 1.018 0.842 0.917 0.583 CB 1.153 12 residues pruned to eliminate duplicates Z: 12 21.119 1.887 0.966 0.918 1.000 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 11 14.598 1.905 0.699 0.754 1.000 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 16 10.553 1.765 0.774 0.480 0.867 0.600 CB 1.025 16 residues pruned to eliminate duplicates Z: 21 11.404 1.659 0.586 0.529 0.850 0.550 CB 1.108 18 residues pruned to eliminate duplicates Z: 11 14.575 1.888 0.778 0.768 0.900 0.500 CB 1.203 18 residues pruned to eliminate duplicates Z: 10 17.092 1.938 0.751 0.830 1.000 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 14 13.775 1.800 0.672 0.699 0.923 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 13 13.486 1.767 0.585 0.704 1.000 0.583 CB 1.155 13 residues pruned to eliminate duplicates Z: 18 13.377 1.744 0.551 0.687 0.941 0.706 CB 1.074 18 residues pruned to eliminate duplicates Z: 21 17.796 1.820 0.715 0.715 0.850 0.600 CB 1.234 21 residues pruned to eliminate duplicates Z: 15 23.685 1.944 1.059 0.818 1.000 0.571 CB 1.199 15 residues pruned to eliminate duplicates Z: 14 17.147 1.937 0.942 0.851 0.846 0.385 CB 1.106 14 residues pruned to eliminate duplicates Z: 17 18.279 1.883 0.777 0.765 1.000 0.562 CB 1.080 17 residues pruned to eliminate duplicates Z: 17 18.908 1.886 0.731 0.772 1.000 0.562 CB 1.138 17 residues pruned to eliminate duplicates Z: 20 19.840 1.872 0.724 0.699 1.000 0.632 CB 1.176 20 residues pruned to eliminate duplicates Z: 15 22.885 1.967 0.948 0.844 1.000 0.429 CB 1.187 15 residues pruned to eliminate duplicates Z: 15 20.110 1.881 1.150 0.820 0.929 0.286 CB 1.084 15 residues pruned to eliminate duplicates Z: 15 18.020 1.940 0.850 0.909 0.857 0.429 CB 1.110 15 residues pruned to eliminate duplicates Z: 16 18.749 1.843 1.035 0.829 0.933 0.267 CB 1.041 16 residues pruned to eliminate duplicates Z: 15 22.710 1.951 0.923 0.866 1.000 0.643 CB 1.184 15 residues pruned to eliminate duplicates Z: 15 26.092 1.948 1.030 0.892 1.000 0.500 CB 1.267 15 residues pruned to eliminate duplicates Z: 24 20.639 1.804 0.670 0.630 0.957 0.609 CB 1.322 24 residues pruned to eliminate duplicates Z: 8 10.147 1.750 0.693 0.524 1.000 0.714 N 1.263 8 residues pruned to eliminate duplicates Z: 25 21.980 1.811 0.835 0.672 0.958 0.667 CB 1.202 23 residues pruned to eliminate duplicates Z: 18 22.773 1.880 0.578 0.874 1.000 0.647 CB 1.355 18 residues pruned to eliminate duplicates Z: 25 20.782 1.782 0.674 0.664 0.958 0.583 CB 1.274 25 residues pruned to eliminate duplicates Z: 33 26.177 1.835 0.634 0.729 0.938 0.594 CB 1.339 33 residues pruned to eliminate duplicates Z: 17 9.939 1.797 1.021 0.469 0.688 0.312 CB 1.027 17 residues pruned to eliminate duplicates Z: 32 23.223 1.862 0.814 0.679 0.871 0.452 CB 1.202 32 residues pruned to eliminate duplicates Z: 33 29.536 1.900 0.748 0.713 0.969 0.625 CB 1.338 33 residues pruned to eliminate duplicates Z: 26 25.195 1.940 0.793 0.705 0.920 0.560 CB 1.307 26 residues pruned to eliminate duplicates Z: 36 29.866 1.824 0.815 0.779 0.943 0.543 CB 1.265 36 residues pruned to eliminate duplicates Z: 35 35.350 1.890 0.844 0.785 0.971 0.529 CB 1.394 36 residues pruned to eliminate duplicates Z: 17 29.087 1.939 0.870 0.927 1.000 0.750 CB 1.405 17 residues pruned to eliminate duplicates Z: 36 32.680 1.854 0.827 0.778 0.943 0.657 CB 1.354 36 residues pruned to eliminate duplicates Z: 36 33.720 1.857 0.889 0.801 0.943 0.686 CB 1.325 36 residues pruned to eliminate duplicates Z: 35 34.101 1.873 0.918 0.795 0.941 0.706 CB 1.335 35 residues pruned to eliminate duplicates Z: 18 30.212 1.875 1.052 0.891 0.941 0.765 CB 1.454 17 residues pruned to eliminate duplicates Z: 7 2.722 1.290 0.695 0.145 0.833 0.333 O 0.946 Z: 6 8.611 2.209 0.572 0.300 0.800 0.400 CA 1.731 6 residues pruned to eliminate duplicates Z: 26 16.215 2.000 0.534 0.465 0.800 0.600 CB 1.369 26 residues pruned to eliminate duplicates Z: 32 18.022 1.870 0.714 0.421 0.839 0.548 CB 1.308 32 residues pruned to eliminate duplicates Z: 35 16.472 1.882 0.628 0.443 0.824 0.529 CB 1.187 35 residues pruned to eliminate duplicates Z: 32 12.885 1.861 0.475 0.376 0.774 0.484 CB 1.243 32 residues pruned to eliminate duplicates Z: 26 17.790 1.979 0.589 0.471 0.840 0.560 CB 1.388 26 residues pruned to eliminate duplicates Z: 26 15.904 2.000 0.483 0.494 0.840 0.600 CB 1.285 26 residues pruned to eliminate duplicates Z: 25 17.571 2.001 0.513 0.476 0.875 0.542 CB 1.387 25 residues pruned to eliminate duplicates Z: 38 15.077 1.807 0.541 0.339 0.811 0.351 CB 1.309 46 residues pruned to eliminate duplicates Z: 9 20.559 1.951 0.702 0.860 1.000 0.875 CB 1.610 9 residues pruned to eliminate duplicates Z: 35 14.610 1.761 0.632 0.385 0.794 0.353 CB 1.241 35 residues pruned to eliminate duplicates Z: 35 17.681 1.915 0.736 0.437 0.853 0.529 CB 1.142 35 residues pruned to eliminate duplicates Z: 25 20.306 1.996 0.673 0.517 0.875 0.667 CB 1.394 25 residues pruned to eliminate duplicates Z: 25 15.488 1.980 0.682 0.461 0.792 0.583 CB 1.248 40 residues pruned to eliminate duplicates Z: 16 22.025 2.008 0.606 0.895 1.000 0.800 CB 1.264 18 residues pruned to eliminate duplicates Z: 16 21.748 1.995 0.588 0.881 1.000 0.867 CB 1.283 16 residues pruned to eliminate duplicates Z: 19 18.074 1.938 0.573 0.845 0.944 0.778 CB 1.099 19 residues pruned to eliminate duplicates Z: 17 12.720 1.940 0.462 0.632 0.875 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 20 18.388 1.965 0.397 0.816 0.947 0.789 CB 1.232 20 residues pruned to eliminate duplicates Z: 17 15.290 1.941 0.410 0.814 0.938 0.750 CB 1.134 15 residues pruned to eliminate duplicates Z: 13 21.346 1.903 0.748 0.822 0.917 0.833 CB 1.529 13 residues pruned to eliminate duplicates Z: 16 17.829 1.966 0.611 0.791 0.933 0.600 CB 1.206 16 residues pruned to eliminate duplicates Z: 20 18.128 1.952 0.489 0.732 0.947 0.684 CB 1.225 20 residues pruned to eliminate duplicates Z: 21 19.530 1.921 0.665 0.724 0.900 0.600 CB 1.239 21 residues pruned to eliminate duplicates Z: 20 19.641 1.930 0.700 0.733 0.842 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 20 21.081 1.992 0.644 0.822 0.947 0.579 CB 1.179 20 residues pruned to eliminate duplicates Z: 17 13.722 1.907 0.808 0.641 0.812 0.625 CB 1.074 17 residues pruned to eliminate duplicates Z: 22 19.354 1.924 0.465 0.769 1.000 0.810 CB 1.181 22 residues pruned to eliminate duplicates Z: 16 12.928 1.870 0.628 0.616 0.733 0.600 CB 1.340 16 residues pruned to eliminate duplicates Z: 19 22.087 1.975 0.571 0.814 0.944 0.778 CB 1.353 19 residues pruned to eliminate duplicates Z: 19 15.400 1.956 0.900 0.752 0.889 0.500 CB 0.878 19 residues pruned to eliminate duplicates Z: 13 10.868 1.652 0.461 0.550 0.917 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 14 9.446 1.567 0.568 0.716 0.769 0.308 N 1.139 14 residues pruned to eliminate duplicates Z: 9 5.796 1.688 0.686 0.634 0.625 0.500 CB 1.016 9 residues pruned to eliminate duplicates Z: 13 11.936 1.639 0.678 0.611 0.917 0.417 CB 1.231 15 residues pruned to eliminate duplicates Z: 17 9.887 1.453 0.683 0.666 0.750 0.250 CB 1.156 17 residues pruned to eliminate duplicates Z: 9 9.003 1.703 0.743 0.576 0.875 0.375 CB 1.139 8 residues pruned to eliminate duplicates Z: 12 12.791 1.695 0.918 0.768 0.727 0.273 CB 1.286 13 residues pruned to eliminate duplicates Z: 10 20.633 1.690 1.025 0.868 1.000 0.556 O 1.469 11 residues pruned to eliminate duplicates Z: 11 13.483 1.655 0.696 0.799 0.900 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 6 2.541 1.228 0.930 0.287 0.800 0.600 N 0.761 6 residues pruned to eliminate duplicates Z: 7 6.779 1.741 0.260 0.641 0.833 0.667 O 1.328 6 residues pruned to eliminate duplicates Z: 16 21.278 1.710 1.098 0.814 1.000 0.667 CB 1.165 16 residues pruned to eliminate duplicates Z: 11 6.949 1.742 0.638 0.514 0.700 0.200 CB 1.085 11 residues pruned to eliminate duplicates Z: 9 11.606 1.827 1.033 0.821 0.875 0.125 CB 0.956 9 residues pruned to eliminate duplicates Z: 10 10.968 1.844 0.998 0.787 0.778 0.111 CB 0.991 10 residues pruned to eliminate duplicates Z: 40 22.434 1.949 0.610 0.542 0.846 0.590 CB 1.299 40 residues pruned to eliminate duplicates Z: 31 15.099 1.793 0.663 0.556 0.800 0.567 CB 1.093 31 residues pruned to eliminate duplicates Z: 45 22.600 1.927 0.553 0.529 0.864 0.636 CB 1.281 45 residues pruned to eliminate duplicates Z: 46 18.880 1.872 0.572 0.506 0.800 0.556 CB 1.188 46 residues pruned to eliminate duplicates Z: 40 27.289 1.953 0.740 0.577 0.872 0.590 CB 1.369 40 residues pruned to eliminate duplicates Z: 31 15.809 1.794 0.618 0.505 0.833 0.533 CB 1.187 31 residues pruned to eliminate duplicates Z: 19 15.014 1.648 0.601 0.740 0.889 0.500 CB 1.217 19 residues pruned to eliminate duplicates Z: 44 26.049 1.901 0.715 0.567 0.907 0.628 CB 1.259 44 residues pruned to eliminate duplicates Z: 30 17.328 1.777 0.637 0.618 0.862 0.586 CB 1.147 30 residues pruned to eliminate duplicates Z: 10 8.888 1.632 0.898 0.677 0.667 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 7 5.407 1.784 0.038 0.407 1.000 0.333 CB 1.314 8 residues pruned to eliminate duplicates Z: 10 18.176 1.796 0.680 0.866 1.000 0.778 N 1.470 10 residues pruned to eliminate duplicates Z: 12 10.723 1.706 0.444 0.633 0.909 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 10 12.696 1.840 0.544 0.694 0.889 0.556 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 15.127 1.832 0.644 0.700 1.000 0.556 CB 1.395 10 residues pruned to eliminate duplicates Z: 9 14.588 1.878 0.581 0.804 1.000 0.750 CB 1.332 9 residues pruned to eliminate duplicates Z: 10 14.630 1.839 0.628 0.703 1.000 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 10 12.490 1.835 0.466 0.717 0.889 0.667 CB 1.431 10 residues pruned to eliminate duplicates Z: 14 10.706 1.698 0.463 0.548 0.846 0.615 CB 1.347 14 residues pruned to eliminate duplicates Z: 23 11.545 1.836 0.600 0.447 0.727 0.318 CB 1.216 19 residues pruned to eliminate duplicates Z: 9 15.486 1.861 0.590 0.838 1.000 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 23 12.958 1.733 0.683 0.469 0.818 0.545 CB 1.195 14 residues pruned to eliminate duplicates Z: 10 12.242 1.747 0.453 0.881 1.000 0.778 CB 1.164 10 residues pruned to eliminate duplicates Z: 24 12.599 1.811 0.459 0.468 0.783 0.522 CB 1.312 27 residues pruned to eliminate duplicates Z: 14 10.609 1.830 0.656 0.640 0.846 0.462 CB 1.007 14 residues pruned to eliminate duplicates Z: 25 15.163 1.920 0.539 0.440 0.875 0.458 CB 1.274 22 residues pruned to eliminate duplicates Z: 14 6.578 1.581 0.383 0.609 0.769 0.538 CB 0.978 14 residues pruned to eliminate duplicates Z: 8 3.990 1.735 0.325 0.410 1.000 0.571 CB 0.721 8 residues pruned to eliminate duplicates Z: 8 4.638 1.780 0.172 0.448 1.000 0.286 CB 0.886 8 residues pruned to eliminate duplicates Z: 21 8.615 1.697 0.491 0.371 0.800 0.450 CB 1.093 21 residues pruned to eliminate duplicates Z: 12 8.011 1.726 0.511 0.339 0.818 0.455 CB 1.349 12 residues pruned to eliminate duplicates Z: 15 6.553 1.615 0.329 0.283 0.857 0.286 CB 1.216 15 residues pruned to eliminate duplicates Z: 11 4.785 1.499 0.528 0.380 0.700 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 12 14.453 1.935 0.406 0.866 0.818 0.727 CB 1.433 13 residues pruned to eliminate duplicates Z: 13 13.132 1.885 0.096 0.896 1.000 0.750 CB 1.315 13 residues pruned to eliminate duplicates Z: 16 16.256 1.852 0.287 0.909 1.000 0.800 CB 1.249 16 residues pruned to eliminate duplicates Z: 24 12.425 1.852 0.133 0.644 0.913 0.652 CB 1.183 41 residues pruned to eliminate duplicates Z: 18 8.599 1.791 0.295 0.625 0.824 0.588 CB 0.971 Z: 15 14.708 1.821 0.288 0.836 1.000 0.714 CB 1.255 18 residues pruned to eliminate duplicates Z: 15 12.562 1.842 0.306 0.890 0.929 0.714 CB 1.081 15 residues pruned to eliminate duplicates Z: 18 13.042 1.808 0.193 0.865 1.000 0.765 CB 1.075 18 residues pruned to eliminate duplicates Z: 11 15.718 1.969 0.433 0.904 1.000 0.700 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 3.371 1.583 0.394 0.714 0.800 0.400 CB 0.704 6 residues pruned to eliminate duplicates Z: 17 10.715 1.804 0.454 0.813 0.812 0.625 CB 0.957 17 residues pruned to eliminate duplicates Z: 15 9.620 1.805 0.233 0.707 0.929 0.714 CB 1.031 13 residues pruned to eliminate duplicates Z: 16 17.125 1.674 0.956 0.822 0.867 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 18 10.904 1.738 0.582 0.427 0.882 0.588 CB 1.175 18 residues pruned to eliminate duplicates Z: 31 19.734 1.833 0.602 0.611 0.833 0.500 CB 1.325 31 residues pruned to eliminate duplicates Z: 22 17.938 1.859 0.543 0.630 0.952 0.571 CB 1.268 22 residues pruned to eliminate duplicates Z: 16 18.583 1.859 0.922 0.571 0.867 0.533 CB 1.447 16 residues pruned to eliminate duplicates Z: 16 16.784 1.855 0.858 0.565 0.933 0.533 CB 1.266 16 residues pruned to eliminate duplicates Z: 12 15.369 1.791 0.953 0.900 0.909 0.727 CB 1.041 12 residues pruned to eliminate duplicates Z: 19 18.375 1.820 0.716 0.664 1.000 0.389 CB 1.191 19 residues pruned to eliminate duplicates Z: 29 20.658 1.757 0.934 0.578 0.857 0.393 CB 1.244 29 residues pruned to eliminate duplicates Z: 16 25.299 1.796 0.849 0.901 1.000 0.800 CB 1.404 16 residues pruned to eliminate duplicates Z: 14 17.607 1.728 0.937 0.788 0.846 0.538 CB 1.339 14 residues pruned to eliminate duplicates Z: 20 17.853 1.821 0.729 0.737 0.947 0.737 CB 1.111 20 residues pruned to eliminate duplicates Z: 16 17.283 1.748 0.865 0.871 0.933 0.667 CB 1.069 16 residues pruned to eliminate duplicates Z: 6 5.423 1.733 0.343 0.419 1.000 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 9 3.819 1.664 0.134 0.280 0.750 0.375 CB 1.222 22 residues pruned to eliminate duplicates Z: 14 24.148 2.087 0.444 0.924 0.923 0.769 CB 1.691 14 residues pruned to eliminate duplicates Z: 16 21.787 1.985 0.649 0.729 0.867 0.600 CA 1.613 16 residues pruned to eliminate duplicates Z: 16 20.253 1.972 0.713 0.735 0.933 0.600 CB 1.343 16 residues pruned to eliminate duplicates Z: 17 22.058 1.936 0.843 0.692 0.938 0.562 CB 1.383 17 residues pruned to eliminate duplicates Z: 30 23.542 1.860 0.523 0.717 0.966 0.759 CB 1.313 44 residues pruned to eliminate duplicates Z: 15 24.469 1.986 0.685 0.815 0.929 0.786 CB 1.600 Z: 16 22.366 1.861 0.814 0.921 0.933 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 18 19.533 1.852 0.767 0.654 0.941 0.706 CB 1.333 18 residues pruned to eliminate duplicates Z: 20 18.838 1.888 0.653 0.657 0.895 0.421 N 1.338 20 residues pruned to eliminate duplicates Z: 16 21.698 1.829 0.764 0.918 0.933 0.667 CB 1.312 15 residues pruned to eliminate duplicates Z: 15 22.218 1.933 0.870 0.915 0.857 0.786 CB 1.354 15 residues pruned to eliminate duplicates Z: 19 18.715 1.844 0.676 0.698 1.000 0.722 CB 1.192 19 residues pruned to eliminate duplicates Z: 6 3.718 1.655 0.115 0.812 0.600 0.600 N 1.144 6 residues pruned to eliminate duplicates Z: 8 5.626 1.614 0.249 0.719 0.714 0.429 N 1.212 7 residues pruned to eliminate duplicates Z: 7 3.233 1.395 0.078 0.808 1.000 0.500 CB 0.671 5 residues pruned to eliminate duplicates Z: 7 2.760 1.334 0.089 0.861 1.000 0.833 CB 0.570 7 residues pruned to eliminate duplicates Z: 7 3.398 1.435 0.553 0.614 0.667 0.500 CB 0.838 7 residues pruned to eliminate duplicates Z: 10 8.474 1.574 0.541 0.713 1.000 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 8 8.371 1.619 0.296 0.752 1.000 0.286 N 1.204 8 residues pruned to eliminate duplicates Z: 10 9.512 1.574 0.369 0.734 1.000 0.667 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 8.998 1.592 0.665 0.778 1.000 0.625 CB 0.939 10 residues pruned to eliminate duplicates Z: 9 6.646 1.605 0.746 0.698 0.625 0.625 N 1.119 9 residues pruned to eliminate duplicates Z: 11 5.397 1.605 0.633 0.645 0.600 0.400 CB 0.948 11 residues pruned to eliminate duplicates Z: 8 8.822 1.659 0.722 0.801 0.857 0.857 CB 1.047 8 residues pruned to eliminate duplicates 397 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 7 D: 8 E: 63 F: 7 G: 35 H: 13 I: 19 J: 48 K: 27 L: 10 M: 7 N: 6 O: 27 P: 17 Q: 36 R: 10 S: 15 T: 8 U: 6 V: 10 CC for partial structure against native data = 37.91 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.511, Connect. = 0.713 for dens.mod. cycle 1 = 0.299, Contrast = 0.585, Connect. = 0.736 for dens.mod. cycle 2 = 0.299, Contrast = 0.680, Connect. = 0.766 for dens.mod. cycle 3 = 0.299, Contrast = 0.686, Connect. = 0.768 for dens.mod. cycle 4 = 0.299, Contrast = 0.694, Connect. = 0.769 for dens.mod. cycle 5 = 0.299, Contrast = 0.695, Connect. = 0.771 for dens.mod. cycle 6 = 0.299, Contrast = 0.698, Connect. = 0.772 for dens.mod. cycle 7 = 0.299, Contrast = 0.696, Connect. = 0.773 for dens.mod. cycle 8 = 0.299, Contrast = 0.697, Connect. = 0.774 for dens.mod. cycle 9 = 0.299, Contrast = 0.694, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1826 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 442 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 30.591 2.122 0.289 0.886 1.000 0.800 CB 1.614 B: 27 31.660 2.144 0.347 0.838 1.000 0.846 CB 1.607 25 residues pruned to eliminate duplicates C: 27 29.168 2.105 0.422 0.827 1.000 0.769 CB 1.440 27 residues pruned to eliminate duplicates D: 19 22.244 1.999 0.576 0.807 0.944 0.778 CB 1.348 E: 16 22.760 1.915 0.741 0.922 0.933 0.733 CB 1.328 F: 13 17.964 2.093 0.422 0.911 0.917 0.917 CB 1.347 12 residues pruned to eliminate duplicates G: 12 21.527 1.903 1.071 0.889 1.000 0.636 CB 1.186 H: 15 25.717 1.972 0.594 0.910 1.000 0.643 CB 1.550 16 residues pruned to eliminate duplicates I: 13 22.737 1.860 1.051 0.923 1.000 0.667 CB 1.209 12 residues pruned to eliminate duplicates J: 28 34.834 2.120 0.475 0.867 1.000 0.852 CB 1.568 28 residues pruned to eliminate duplicates K: 10 4.381 1.501 0.539 0.404 0.667 0.333 N 1.048 L: 28 29.139 2.083 0.277 0.853 0.963 0.741 CB 1.617 28 residues pruned to eliminate duplicates M: 16 16.731 1.874 0.249 0.887 1.000 0.800 CB 1.330 N: 29 29.262 2.057 0.394 0.833 0.964 0.786 CB 1.500 28 residues pruned to eliminate duplicates O: 32 11.835 1.801 0.466 0.397 0.839 0.548 CB 1.070 P: 9 10.298 1.911 0.670 0.550 0.750 0.500 CA 1.449 Q: 16 16.507 1.874 0.474 0.917 0.933 0.867 CB 1.167 R: 27 37.181 2.146 0.600 0.856 1.000 0.846 CB 1.566 28 residues pruned to eliminate duplicates S: 16 22.302 1.832 0.617 0.870 0.933 0.667 CB 1.520 16 residues pruned to eliminate duplicates T: 28 33.260 2.106 0.550 0.860 0.963 0.778 CB 1.497 27 residues pruned to eliminate duplicates U: 19 22.207 1.990 0.412 0.888 0.944 0.778 CB 1.420 19 residues pruned to eliminate duplicates V: 15 25.858 1.824 0.816 0.887 1.000 0.857 CB 1.504 W: 14 18.506 1.928 0.371 0.933 1.000 0.923 CB 1.355 X: 14 23.288 1.895 0.852 0.894 1.000 0.692 CB 1.321 14 residues pruned to eliminate duplicates Y: 18 23.015 1.800 0.785 0.917 0.882 0.588 CB 1.390 15 residues pruned to eliminate duplicates Z: 11 13.047 1.968 0.366 0.826 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 26 20.607 1.870 0.558 0.813 0.920 0.640 CB 1.172 20 residues pruned to eliminate duplicates Z: 19 15.509 1.839 0.643 0.478 0.889 0.500 CB 1.392 19 residues pruned to eliminate duplicates Z: 14 23.181 1.955 0.585 0.910 1.000 0.846 CB 1.472 Z: 10 13.173 1.900 0.396 0.868 1.000 0.778 CB 1.211 Z: 16 11.930 1.712 0.593 0.903 0.933 0.800 CB 0.863 Z: 19 26.033 1.821 0.730 0.902 0.944 0.833 CB 1.471 18 residues pruned to eliminate duplicates Z: 13 21.454 1.848 1.069 0.913 1.000 0.333 CB 1.146 13 residues pruned to eliminate duplicates Z: 25 34.971 2.090 0.834 0.891 0.958 0.708 CB 1.398 25 residues pruned to eliminate duplicates Z: 9 10.644 1.975 0.461 0.540 0.750 0.375 CB 1.671 9 residues pruned to eliminate duplicates Z: 9 10.495 2.096 0.307 0.667 0.750 0.500 CB 1.547 10 residues pruned to eliminate duplicates Z: 16 25.056 1.893 0.786 0.911 1.000 0.800 CB 1.356 16 residues pruned to eliminate duplicates Z: 9 15.992 1.841 0.920 0.838 0.875 0.625 N 1.366 Z: 18 23.598 2.012 0.491 0.887 0.941 0.882 CB 1.461 20 residues pruned to eliminate duplicates Z: 18 27.494 1.851 0.902 0.865 0.941 0.588 CB 1.474 9 residues pruned to eliminate duplicates Z: 19 23.707 1.786 0.668 0.880 0.944 0.611 CB 1.439 19 residues pruned to eliminate duplicates Z: 14 21.537 1.917 0.677 0.916 0.923 0.769 CB 1.422 14 residues pruned to eliminate duplicates Z: 26 39.190 2.142 0.844 0.880 1.000 0.720 CB 1.438 27 residues pruned to eliminate duplicates Z: 18 15.892 2.010 0.216 0.786 0.941 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 18 26.377 1.880 0.606 0.923 1.000 0.941 CB 1.489 18 residues pruned to eliminate duplicates Z: 11 16.567 1.979 0.525 0.868 1.000 0.900 CB 1.269 10 residues pruned to eliminate duplicates Z: 15 19.417 1.878 0.489 0.864 1.000 0.643 CB 1.360 15 residues pruned to eliminate duplicates Z: 7 13.215 1.996 0.595 0.862 1.000 1.000 CB 1.244 Z: 15 20.661 1.903 0.796 0.815 0.857 0.643 CB 1.434 15 residues pruned to eliminate duplicates Z: 6 7.137 1.713 0.595 0.548 0.800 0.800 CA 1.392 6 residues pruned to eliminate duplicates Z: 8 4.373 1.599 0.376 0.412 0.714 0.286 CB 1.153 Z: 17 24.226 1.798 0.757 0.927 1.000 1.000 CB 1.343 14 residues pruned to eliminate duplicates Z: 12 14.360 1.858 0.715 0.874 0.909 0.818 CB 1.088 11 residues pruned to eliminate duplicates Z: 10 15.219 1.772 0.695 0.863 1.000 0.889 CB 1.239 Z: 28 38.678 2.121 0.691 0.892 1.000 0.778 CB 1.491 27 residues pruned to eliminate duplicates Z: 23 20.884 1.933 0.388 0.887 1.000 0.864 CB 1.197 22 residues pruned to eliminate duplicates Z: 11 11.338 1.593 0.742 0.865 1.000 0.800 CB 0.947 11 residues pruned to eliminate duplicates Z: 19 23.848 1.890 0.630 0.909 1.000 0.944 CB 1.295 20 residues pruned to eliminate duplicates Z: 16 21.890 1.896 0.620 0.905 0.933 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 12 17.446 1.780 0.669 0.847 0.909 0.818 CB 1.446 12 residues pruned to eliminate duplicates Z: 14 19.961 1.928 0.835 0.871 0.923 0.615 CB 1.237 14 residues pruned to eliminate duplicates Z: 18 31.221 1.918 0.927 0.883 1.000 0.941 CB 1.482 19 residues pruned to eliminate duplicates Z: 18 28.603 1.844 0.826 0.909 1.000 0.824 CB 1.463 19 residues pruned to eliminate duplicates Z: 17 17.760 1.773 0.421 0.825 1.000 0.688 CB 1.330 17 residues pruned to eliminate duplicates Z: 10 11.401 1.712 0.496 0.890 1.000 0.889 CB 1.067 10 residues pruned to eliminate duplicates Z: 29 34.051 2.095 0.496 0.846 1.000 0.929 CB 1.526 29 residues pruned to eliminate duplicates Z: 15 18.749 1.803 0.704 0.881 0.929 0.857 CB 1.272 15 residues pruned to eliminate duplicates Z: 7 10.305 1.993 0.435 0.879 1.000 0.833 CB 1.066 7 residues pruned to eliminate duplicates Z: 11 15.686 1.845 0.855 0.907 1.000 0.900 CB 1.030 10 residues pruned to eliminate duplicates Z: 11 7.888 1.817 0.570 0.458 0.900 0.600 CB 1.014 Z: 27 34.930 2.122 0.726 0.852 1.000 0.808 CB 1.383 27 residues pruned to eliminate duplicates Z: 10 12.518 1.802 0.434 0.837 0.889 0.778 CB 1.359 10 residues pruned to eliminate duplicates Z: 28 32.822 2.095 0.419 0.856 1.000 0.852 CB 1.566 28 residues pruned to eliminate duplicates Z: 27 32.766 2.126 0.505 0.846 0.962 0.769 CB 1.551 27 residues pruned to eliminate duplicates Z: 37 15.241 1.843 0.529 0.423 0.861 0.611 CB 1.135 18 residues pruned to eliminate duplicates Z: 19 28.586 1.818 0.858 0.916 1.000 0.833 CB 1.409 18 residues pruned to eliminate duplicates Z: 15 15.304 1.910 0.643 0.495 1.000 0.643 CB 1.310 15 residues pruned to eliminate duplicates Z: 14 18.718 1.910 0.348 0.918 1.000 0.923 CB 1.422 14 residues pruned to eliminate duplicates Z: 28 37.830 2.086 0.715 0.862 1.000 0.852 CB 1.494 28 residues pruned to eliminate duplicates Z: 29 35.721 2.066 0.581 0.904 1.000 0.786 CB 1.473 29 residues pruned to eliminate duplicates Z: 15 14.578 1.838 0.176 0.891 1.000 0.929 CB 1.297 15 residues pruned to eliminate duplicates Z: 19 18.177 1.940 0.380 0.795 0.889 0.778 CB 1.390 19 residues pruned to eliminate duplicates Z: 20 15.838 1.890 0.326 0.826 0.895 0.684 CB 1.222 20 residues pruned to eliminate duplicates Z: 6 3.372 1.453 0.920 0.470 1.000 0.600 CB 0.557 Z: 16 15.895 1.905 0.410 0.884 1.000 0.867 CB 1.104 15 residues pruned to eliminate duplicates Z: 27 36.658 2.143 0.636 0.870 0.962 0.846 CB 1.556 27 residues pruned to eliminate duplicates Z: 16 27.918 1.909 0.724 0.903 1.000 0.867 CB 1.561 15 residues pruned to eliminate duplicates Z: 18 19.941 1.752 0.648 0.830 0.941 0.706 CB 1.338 17 residues pruned to eliminate duplicates Z: 47 18.965 1.841 0.529 0.510 0.870 0.565 CB 1.131 48 residues pruned to eliminate duplicates Z: 15 25.264 1.889 0.842 0.890 1.000 0.786 CB 1.395 14 residues pruned to eliminate duplicates Z: 16 20.199 1.860 0.618 0.929 0.933 0.733 CB 1.299 16 residues pruned to eliminate duplicates Z: 15 17.491 1.799 0.548 0.850 0.929 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 12 18.557 1.877 0.644 0.932 1.000 1.000 CB 1.266 12 residues pruned to eliminate duplicates Z: 26 18.525 1.854 0.617 0.683 1.000 0.760 CB 1.045 17 residues pruned to eliminate duplicates Z: 16 19.361 1.853 0.813 0.896 0.867 0.400 CB 1.229 16 residues pruned to eliminate duplicates Z: 10 7.774 1.899 0.502 0.465 0.778 0.556 CB 1.210 Z: 6 8.899 1.771 0.631 0.564 1.000 0.600 CA 1.295 Z: 16 19.585 1.810 0.527 0.895 1.000 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 19 17.905 1.699 0.444 0.871 1.000 0.833 CB 1.255 17 residues pruned to eliminate duplicates Z: 19 12.391 1.943 0.358 0.487 0.833 0.556 CB 1.347 19 residues pruned to eliminate duplicates Z: 16 26.531 1.794 0.934 0.893 1.000 0.800 CB 1.417 15 residues pruned to eliminate duplicates Z: 14 13.205 1.748 0.524 0.704 0.923 0.692 CB 1.237 14 residues pruned to eliminate duplicates Z: 16 23.431 1.773 1.030 0.932 1.000 0.867 CB 1.174 16 residues pruned to eliminate duplicates Z: 13 26.184 2.189 0.634 0.838 0.917 0.667 CB 1.724 13 residues pruned to eliminate duplicates Z: 15 21.979 1.891 0.574 0.888 1.000 0.786 CB 1.422 15 residues pruned to eliminate duplicates Z: 12 17.206 1.849 0.586 0.914 1.000 0.818 CB 1.251 12 residues pruned to eliminate duplicates Z: 10 5.906 1.680 0.274 0.785 0.778 0.778 CB 0.920 Z: 33 19.187 1.948 0.610 0.510 0.844 0.531 CB 1.269 44 residues pruned to eliminate duplicates Z: 28 18.697 1.968 0.656 0.486 0.889 0.704 CB 1.260 28 residues pruned to eliminate duplicates Z: 17 15.045 1.860 0.282 0.900 0.875 0.750 CB 1.288 17 residues pruned to eliminate duplicates Z: 6 12.339 1.747 0.773 0.821 1.000 0.600 CB 1.349 Z: 12 10.500 1.825 0.563 0.693 1.000 0.727 CB 0.930 12 residues pruned to eliminate duplicates Z: 12 6.019 1.578 0.359 0.424 0.909 0.545 CB 1.007 Z: 6 8.546 1.627 0.278 0.769 1.000 0.600 N 1.448 Z: 15 15.570 1.898 0.192 0.919 1.000 0.929 CB 1.296 15 residues pruned to eliminate duplicates Z: 14 18.175 1.917 0.366 0.873 0.923 0.769 CA 1.519 14 residues pruned to eliminate duplicates Z: 26 36.532 2.102 0.728 0.857 0.960 0.840 CB 1.545 26 residues pruned to eliminate duplicates Z: 9 13.807 1.900 0.329 0.870 1.000 0.875 CB 1.411 9 residues pruned to eliminate duplicates Z: 7 7.775 1.570 0.634 0.685 0.833 0.833 N 1.253 6 residues pruned to eliminate duplicates Z: 13 12.830 1.884 0.634 0.773 0.833 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 17 32.983 1.938 1.025 0.872 1.000 0.750 CB 1.532 19 residues pruned to eliminate duplicates Z: 9 8.959 1.659 0.342 0.886 0.875 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 7 6.645 1.673 0.466 0.527 0.833 0.833 O 1.292 Z: 35 12.386 1.814 0.504 0.372 0.824 0.471 CB 1.085 33 residues pruned to eliminate duplicates Z: 19 14.795 1.871 0.497 0.658 0.833 0.722 CB 1.290 28 residues pruned to eliminate duplicates Z: 9 16.000 1.913 0.940 0.866 1.000 0.750 CB 1.116 9 residues pruned to eliminate duplicates Z: 22 17.883 1.826 0.646 0.562 0.952 0.762 CB 1.283 26 residues pruned to eliminate duplicates Z: 18 22.941 1.982 0.374 0.901 1.000 0.765 CB 1.458 18 residues pruned to eliminate duplicates Z: 17 8.426 1.583 0.244 0.571 0.938 0.688 CB 1.065 17 residues pruned to eliminate duplicates Z: 13 20.290 1.817 0.955 0.893 0.917 0.750 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 11.225 1.602 0.418 0.815 0.909 0.636 CA 1.246 11 residues pruned to eliminate duplicates Z: 15 20.179 1.794 0.500 0.868 1.000 0.786 CB 1.465 15 residues pruned to eliminate duplicates Z: 9 12.944 1.894 1.317 0.901 1.000 0.625 CB 0.744 9 residues pruned to eliminate duplicates Z: 12 10.045 1.800 0.352 0.831 0.909 0.818 CB 1.029 12 residues pruned to eliminate duplicates Z: 14 13.580 1.924 0.214 0.690 0.923 0.615 CB 1.468 14 residues pruned to eliminate duplicates Z: 13 17.656 1.994 0.470 0.879 1.000 0.833 CB 1.262 13 residues pruned to eliminate duplicates Z: 8 14.474 1.863 0.946 0.851 0.857 0.857 CB 1.303 7 residues pruned to eliminate duplicates Z: 6 14.224 1.776 1.054 0.874 1.000 1.000 CB 1.269 6 residues pruned to eliminate duplicates Z: 7 4.036 1.501 0.341 0.461 0.667 0.333 CA 1.277 Z: 6 6.774 1.526 0.665 0.573 1.000 0.800 CB 1.111 Z: 10 14.556 1.790 0.389 0.889 1.000 0.889 CB 1.405 11 residues pruned to eliminate duplicates Z: 13 11.289 1.675 0.452 0.877 1.000 1.000 CB 0.973 Z: 12 7.383 1.460 0.474 0.581 0.818 0.364 CB 1.170 12 residues pruned to eliminate duplicates Z: 10 9.363 1.554 0.280 0.865 1.000 0.778 O 1.150 Z: 13 10.248 1.682 0.290 0.894 1.000 1.000 CB 0.978 13 residues pruned to eliminate duplicates Z: 28 29.924 2.013 0.395 0.868 1.000 0.778 CB 1.499 28 residues pruned to eliminate duplicates Z: 6 7.383 1.735 0.127 0.861 1.000 0.800 CB 1.240 Z: 7 6.655 1.727 0.271 0.661 0.833 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 18 12.503 1.818 0.690 0.589 0.824 0.529 CB 1.100 18 residues pruned to eliminate duplicates Z: 32 18.398 1.897 0.698 0.453 0.871 0.548 CB 1.236 25 residues pruned to eliminate duplicates Z: 14 9.742 1.656 0.493 0.876 0.846 0.846 CB 0.939 13 residues pruned to eliminate duplicates Z: 17 18.641 1.834 0.691 0.909 1.000 0.875 CB 1.067 17 residues pruned to eliminate duplicates Z: 8 8.609 1.606 0.269 0.837 1.000 0.714 CB 1.194 Z: 13 5.112 1.649 0.245 0.325 0.750 0.333 CB 1.162 7 residues pruned to eliminate duplicates Z: 10 13.423 1.724 0.551 0.863 1.000 0.889 CB 1.227 10 residues pruned to eliminate duplicates Z: 15 26.283 1.926 0.743 0.870 1.000 0.643 CB 1.528 15 residues pruned to eliminate duplicates Z: 18 32.312 1.884 1.183 0.910 1.000 0.647 CB 1.352 17 residues pruned to eliminate duplicates Z: 11 12.043 1.561 0.666 0.862 0.900 0.700 CB 1.195 9 residues pruned to eliminate duplicates Z: 29 13.020 1.757 0.527 0.320 0.893 0.357 CB 1.252 27 residues pruned to eliminate duplicates Z: 34 18.675 1.866 0.650 0.503 0.909 0.606 CB 1.158 34 residues pruned to eliminate duplicates Z: 25 8.009 1.805 0.353 0.389 0.708 0.458 CB 1.064 25 residues pruned to eliminate duplicates Z: 13 16.174 1.687 0.697 0.844 0.917 0.833 O 1.325 13 residues pruned to eliminate duplicates Z: 18 31.537 1.895 1.016 0.889 1.000 0.529 CB 1.441 18 residues pruned to eliminate duplicates Z: 6 6.981 1.661 1.099 0.525 0.800 0.400 N 1.092 Z: 15 16.253 2.067 0.508 0.558 0.857 0.643 CB 1.537 15 residues pruned to eliminate duplicates Z: 19 18.126 1.719 0.646 0.680 1.000 0.944 CB 1.279 19 residues pruned to eliminate duplicates Z: 12 18.271 1.831 0.743 0.773 1.000 0.909 CB 1.356 12 residues pruned to eliminate duplicates Z: 8 7.899 1.535 0.179 0.868 1.000 1.000 CA 1.206 6 residues pruned to eliminate duplicates Z: 10 7.431 1.753 0.686 0.878 1.000 0.889 CB 0.608 Z: 10 13.691 1.895 0.422 0.870 1.000 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 27 40.146 2.137 0.718 0.862 1.000 0.692 CB 1.575 27 residues pruned to eliminate duplicates Z: 27 21.360 1.971 0.383 0.665 0.885 0.731 CB 1.490 27 residues pruned to eliminate duplicates Z: 11 9.251 1.648 0.502 0.799 0.900 0.600 CB 1.012 Z: 8 4.566 1.841 0.165 0.681 0.714 0.571 CB 0.953 Z: 11 8.338 1.490 0.513 0.773 0.800 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 19 23.812 1.950 0.670 0.839 0.944 0.778 CB 1.362 19 residues pruned to eliminate duplicates Z: 18 23.330 1.887 0.586 0.856 1.000 0.824 CB 1.393 17 residues pruned to eliminate duplicates Z: 9 13.785 1.688 0.990 0.857 0.875 0.625 CB 1.222 8 residues pruned to eliminate duplicates Z: 28 39.598 2.130 0.637 0.871 1.000 0.741 CB 1.594 28 residues pruned to eliminate duplicates Z: 10 9.174 1.760 0.584 0.815 0.778 0.556 CB 1.072 10 residues pruned to eliminate duplicates Z: 14 9.517 1.629 0.447 0.860 0.923 0.538 CB 0.892 14 residues pruned to eliminate duplicates Z: 11 5.468 1.665 0.462 0.672 0.900 0.700 CB 0.673 7 residues pruned to eliminate duplicates Z: 11 5.252 1.581 0.154 0.805 0.900 0.700 CB 0.775 11 residues pruned to eliminate duplicates Z: 12 6.962 1.792 0.346 0.296 0.909 0.636 CB 1.202 12 residues pruned to eliminate duplicates Z: 19 11.438 1.677 0.579 0.538 0.833 0.500 CB 1.177 18 residues pruned to eliminate duplicates Z: 9 9.637 1.849 0.822 0.378 0.875 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 15 21.395 1.850 0.705 0.917 1.000 0.857 CB 1.280 15 residues pruned to eliminate duplicates Z: 18 12.529 1.651 0.553 0.893 0.941 0.706 CB 0.904 18 residues pruned to eliminate duplicates Z: 13 9.633 1.872 0.223 0.836 0.917 0.667 CB 0.992 13 residues pruned to eliminate duplicates Z: 10 16.300 1.675 0.724 0.848 1.000 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 7 8.148 1.620 0.160 0.880 1.000 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 13 13.407 1.660 0.895 0.868 0.917 0.833 CB 0.981 13 residues pruned to eliminate duplicates Z: 15 17.791 1.824 0.442 0.864 1.000 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 6 3.180 1.478 -0.040 0.435 1.000 0.600 CB 1.072 Z: 9 9.510 1.700 0.583 0.730 1.000 0.750 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 2.875 1.376 0.587 0.299 0.800 0.600 CB 0.921 Z: 7 8.175 1.653 0.439 0.840 1.000 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 5.242 1.462 0.388 0.773 1.000 0.833 CB 0.828 Z: 17 28.424 2.014 0.877 0.926 1.000 0.625 CB 1.318 25 residues pruned to eliminate duplicates Z: 8 4.053 1.555 0.468 0.205 0.857 0.429 CB 1.110 Z: 11 7.344 1.714 0.335 0.407 0.800 0.500 CB 1.398 Z: 14 5.900 1.643 0.601 0.385 0.846 0.538 CB 0.831 12 residues pruned to eliminate duplicates Z: 10 7.630 1.878 0.572 0.498 0.778 0.444 CB 1.110 Z: 9 12.034 1.824 0.530 0.887 1.000 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 20 23.623 1.906 0.559 0.763 1.000 0.789 CB 1.444 20 residues pruned to eliminate duplicates Z: 6 6.014 1.544 1.019 0.573 0.800 0.600 CB 1.004 Z: 7 8.907 1.593 0.312 0.832 1.000 0.833 CB 1.306 7 residues pruned to eliminate duplicates Z: 9 12.863 1.711 0.740 0.843 1.000 0.625 N 1.138 9 residues pruned to eliminate duplicates Z: 6 7.290 1.930 0.223 0.858 1.000 1.000 CB 1.017 6 residues pruned to eliminate duplicates Z: 9 3.923 1.629 0.468 0.828 1.000 0.750 CB 0.437 9 residues pruned to eliminate duplicates Z: 6 4.115 1.348 0.513 0.565 1.000 0.600 CB 0.847 Z: 10 18.331 1.772 0.890 0.880 1.000 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 12 11.422 1.651 0.364 0.895 0.909 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 6 2.371 1.616 0.140 0.228 0.800 0.400 CB 0.987 7 1.534 1.871 -0.026 0.284 0.500 0.333 CB 0.877 ? Z: 18 24.428 1.829 0.716 0.911 1.000 0.882 CB 1.339 18 residues pruned to eliminate duplicates Z: 7 6.772 1.538 0.583 0.544 1.000 0.667 CB 1.088 Z: 7 6.636 1.424 0.228 0.862 1.000 0.833 O 1.137 6 residues pruned to eliminate duplicates Z: 8 5.266 1.392 0.397 0.825 1.000 0.571 CB 0.772 8 residues pruned to eliminate duplicates Z: 13 10.662 1.840 0.249 0.839 0.917 0.750 CB 1.091 13 residues pruned to eliminate duplicates Z: 7 4.069 1.532 0.016 0.364 1.000 0.500 CB 1.235 Z: 15 19.209 1.876 0.403 0.885 1.000 0.857 CB 1.408 15 residues pruned to eliminate duplicates Z: 47 39.300 2.016 0.676 0.775 0.957 0.826 CB 1.406 47 residues pruned to eliminate duplicates Z: 7 5.677 1.610 0.293 0.817 1.000 0.833 CB 0.845 Z: 9 14.928 1.760 0.684 0.884 1.000 0.875 CB 1.286 9 residues pruned to eliminate duplicates Z: 26 35.605 2.105 0.714 0.794 0.960 0.680 CB 1.589 26 residues pruned to eliminate duplicates Z: 60 21.378 1.831 0.331 0.508 0.881 0.661 CB 1.286 106 residues pruned to eliminate duplicates Z: 17 11.111 1.613 0.718 0.769 0.875 0.625 CB 0.902 17 residues pruned to eliminate duplicates Z: 7 3.560 1.352 0.621 0.389 0.667 0.667 O 1.119 Z: 16 16.286 1.857 0.600 0.893 0.933 0.867 CB 1.089 16 residues pruned to eliminate duplicates Z: 16 16.533 1.885 0.260 0.842 1.000 0.600 CB 1.340 16 residues pruned to eliminate duplicates Z: 7 9.329 1.539 0.545 0.793 1.000 1.000 CB 1.239 7 residues pruned to eliminate duplicates Z: 16 23.052 1.772 0.609 0.859 1.000 0.600 CB 1.536 16 residues pruned to eliminate duplicates Z: 8 10.818 1.695 0.750 0.653 0.857 0.571 CB 1.394 Z: 7 3.593 1.687 0.347 0.249 0.833 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 6 9.719 1.716 0.754 0.760 1.000 0.400 CB 1.146 6 residues pruned to eliminate duplicates 7 1.972 1.410 0.356 0.251 0.667 0.333 N 0.841 ? Z: 11 18.419 1.863 0.463 0.853 1.000 0.800 CA 1.579 11 residues pruned to eliminate duplicates Z: 16 18.196 1.855 0.584 0.925 1.000 0.800 CB 1.122 16 residues pruned to eliminate duplicates Z: 9 6.104 1.523 0.761 0.278 0.875 0.625 CB 1.183 6 residues pruned to eliminate duplicates Z: 13 9.095 1.646 0.478 0.848 0.833 0.500 CB 0.961 13 residues pruned to eliminate duplicates Z: 15 29.151 2.018 0.829 0.838 1.000 0.929 CB 1.578 16 residues pruned to eliminate duplicates Z: 17 15.144 1.904 0.722 0.591 0.812 0.625 N 1.302 17 residues pruned to eliminate duplicates Z: 22 19.312 1.903 0.482 0.825 0.905 0.714 CB 1.246 22 residues pruned to eliminate duplicates Z: 10 11.927 1.668 0.771 0.712 0.889 0.444 CB 1.250 10 residues pruned to eliminate duplicates Z: 18 26.601 1.888 0.612 0.935 1.000 0.941 CB 1.478 18 residues pruned to eliminate duplicates Z: 8 8.150 1.467 0.352 0.859 1.000 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 12 10.199 1.550 0.430 0.841 0.909 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 7 4.538 1.601 0.224 0.777 0.667 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 8.046 1.561 0.901 0.809 1.000 0.833 CB 0.845 Z: 6 5.422 1.212 1.250 0.821 1.000 0.800 N 0.673 Z: 17 7.623 1.622 0.385 0.514 0.812 0.562 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 6.948 1.629 0.403 0.746 0.833 0.833 CB 1.195 7 residues pruned to eliminate duplicates Z: 8 5.482 1.712 0.466 0.376 0.857 0.714 CB 1.100 Z: 13 10.812 1.623 0.744 0.711 0.917 0.583 CB 0.993 10 residues pruned to eliminate duplicates Z: 13 13.449 1.777 0.761 0.595 1.000 0.667 CB 1.133 13 residues pruned to eliminate duplicates Z: 10 16.959 1.757 0.673 0.860 1.000 0.667 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 6.631 1.642 0.891 0.580 0.857 0.857 CB 0.872 Z: 27 15.223 1.779 0.614 0.631 0.885 0.577 CB 1.039 27 residues pruned to eliminate duplicates Z: 9 6.023 1.630 0.639 0.472 0.750 0.625 CB 1.093 14 residues pruned to eliminate duplicates Z: 14 12.418 1.779 0.692 0.835 1.000 0.692 CB 0.857 Z: 9 11.643 1.938 0.616 0.898 0.750 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 18 14.729 1.778 0.396 0.857 0.882 0.647 CB 1.203 18 residues pruned to eliminate duplicates Z: 35 18.445 1.893 0.644 0.405 0.912 0.529 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 7.775 1.895 0.404 0.332 0.857 0.714 N 1.548 8 residues pruned to eliminate duplicates Z: 7 3.680 1.455 0.412 0.402 0.667 0.500 CA 1.217 Z: 17 21.076 1.825 0.728 0.889 0.875 0.875 CB 1.375 17 residues pruned to eliminate duplicates Z: 11 16.600 1.721 0.604 0.825 1.000 0.800 CA 1.436 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 13.312 1.586 0.685 0.895 0.900 0.900 CB 1.254 11 residues pruned to eliminate duplicates Z: 11 10.035 1.753 0.454 0.630 0.900 0.700 CB 1.225 11 residues pruned to eliminate duplicates Z: 9 12.115 1.867 0.718 0.772 0.750 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 9 15.943 1.864 0.963 0.801 0.875 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 11 10.940 1.763 0.697 0.640 0.900 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 11 11.144 1.744 0.645 0.711 0.900 0.900 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 11.090 1.658 0.522 0.696 0.909 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 11 14.874 1.708 0.682 0.728 1.000 0.700 CB 1.333 11 residues pruned to eliminate duplicates Z: 11 13.935 1.672 0.728 0.831 0.900 0.800 CB 1.273 11 residues pruned to eliminate duplicates Z: 9 5.305 1.521 0.736 0.562 0.625 0.125 CB 1.070 9 residues pruned to eliminate duplicates Z: 7 9.027 1.567 0.864 0.732 0.833 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 8 7.123 1.484 0.810 0.793 0.857 0.714 CB 0.904 8 residues pruned to eliminate duplicates Z: 15 7.041 1.502 0.639 0.647 0.857 0.714 CB 0.778 7 residues pruned to eliminate duplicates Z: 9 10.111 1.562 0.580 0.832 1.000 0.750 CB 1.087 9 residues pruned to eliminate duplicates Z: 8 15.084 2.153 0.632 0.609 0.857 0.571 CA 1.707 16 residues pruned to eliminate duplicates Z: 7 4.642 1.648 0.439 0.426 0.667 0.333 O 1.295 Z: 15 18.602 1.868 0.476 0.901 0.929 0.714 CB 1.385 15 residues pruned to eliminate duplicates Z: 16 19.308 1.928 0.711 0.781 0.933 0.667 CB 1.264 16 residues pruned to eliminate duplicates Z: 21 15.916 1.780 0.741 0.595 0.900 0.750 CB 1.166 21 residues pruned to eliminate duplicates Z: 25 13.911 1.779 0.723 0.537 0.750 0.583 CB 1.191 25 residues pruned to eliminate duplicates Z: 13 22.824 2.001 0.829 0.906 0.917 0.917 CB 1.397 13 residues pruned to eliminate duplicates Z: 16 19.866 1.899 0.733 0.785 0.933 0.733 CB 1.300 16 residues pruned to eliminate duplicates Z: 16 18.840 1.929 0.689 0.786 0.933 0.667 CB 1.243 16 residues pruned to eliminate duplicates Z: 15 25.670 1.955 0.826 0.859 1.000 0.929 CB 1.414 15 residues pruned to eliminate duplicates Z: 16 24.598 1.958 0.989 0.798 1.000 0.733 CB 1.256 16 residues pruned to eliminate duplicates Z: 16 22.029 1.936 1.149 0.656 1.000 0.467 CB 1.183 16 residues pruned to eliminate duplicates Z: 16 20.266 1.916 1.092 0.785 0.933 0.467 CB 1.088 16 residues pruned to eliminate duplicates Z: 16 19.847 1.921 1.032 0.782 0.933 0.467 CB 1.097 16 residues pruned to eliminate duplicates Z: 16 21.451 1.959 0.886 0.817 0.933 0.800 CB 1.220 16 residues pruned to eliminate duplicates Z: 17 19.074 1.879 0.939 0.804 0.938 0.750 CB 1.071 17 residues pruned to eliminate duplicates Z: 54 34.444 1.998 0.596 0.716 0.925 0.736 CB 1.320 54 residues pruned to eliminate duplicates Z: 34 32.405 2.053 0.556 0.731 1.000 0.788 CB 1.434 34 residues pruned to eliminate duplicates Z: 39 25.801 2.003 0.379 0.687 0.947 0.763 CB 1.346 53 residues pruned to eliminate duplicates Z: 28 34.423 2.085 0.494 0.842 1.000 0.741 CB 1.585 28 residues pruned to eliminate duplicates Z: 46 39.866 2.053 0.624 0.729 1.000 0.778 CB 1.451 46 residues pruned to eliminate duplicates Z: 28 34.992 2.104 0.509 0.881 1.000 0.778 CB 1.536 28 residues pruned to eliminate duplicates Z: 47 36.255 2.037 0.497 0.726 0.978 0.739 CB 1.462 47 residues pruned to eliminate duplicates Z: 48 34.901 2.055 0.491 0.737 0.979 0.830 CB 1.373 48 residues pruned to eliminate duplicates Z: 45 39.033 2.047 0.598 0.772 1.000 0.841 CB 1.414 45 residues pruned to eliminate duplicates Z: 46 36.172 2.054 0.568 0.747 0.933 0.778 CB 1.438 46 residues pruned to eliminate duplicates Z: 54 34.895 1.971 0.594 0.662 0.981 0.698 CB 1.337 54 residues pruned to eliminate duplicates Z: 47 38.359 2.052 0.560 0.761 1.000 0.848 CB 1.401 47 residues pruned to eliminate duplicates Z: 57 37.570 1.955 0.593 0.719 0.964 0.696 CB 1.372 57 residues pruned to eliminate duplicates Z: 55 37.814 1.984 0.684 0.715 0.963 0.759 CB 1.317 55 residues pruned to eliminate duplicates Z: 48 36.403 2.017 0.625 0.711 0.957 0.723 CB 1.397 48 residues pruned to eliminate duplicates Z: 59 39.497 1.984 0.682 0.736 0.948 0.776 CB 1.326 59 residues pruned to eliminate duplicates Z: 47 37.430 2.024 0.604 0.739 1.000 0.804 CB 1.372 47 residues pruned to eliminate duplicates Z: 46 37.732 2.054 0.635 0.757 0.978 0.711 CB 1.363 46 residues pruned to eliminate duplicates Z: 31 34.418 2.118 0.575 0.754 1.000 0.767 CB 1.502 31 residues pruned to eliminate duplicates Z: 62 37.898 1.969 0.652 0.689 0.951 0.672 CB 1.320 62 residues pruned to eliminate duplicates Z: 31 33.356 2.107 0.609 0.755 0.933 0.767 CB 1.533 31 residues pruned to eliminate duplicates Z: 49 38.234 2.006 0.653 0.700 0.958 0.667 CB 1.448 49 residues pruned to eliminate duplicates Z: 50 37.688 2.024 0.750 0.714 0.959 0.673 CB 1.305 50 residues pruned to eliminate duplicates Z: 28 34.297 2.094 0.629 0.867 1.000 0.815 CB 1.415 28 residues pruned to eliminate duplicates Z: 56 38.713 1.982 0.668 0.727 0.964 0.691 CB 1.335 56 residues pruned to eliminate duplicates Z: 39 31.655 2.009 0.531 0.749 0.974 0.789 CB 1.373 39 residues pruned to eliminate duplicates Z: 27 33.322 2.162 0.525 0.830 1.000 0.808 CB 1.490 27 residues pruned to eliminate duplicates Z: 53 41.129 2.017 0.819 0.727 0.962 0.673 CB 1.318 53 residues pruned to eliminate duplicates Z: 46 39.403 2.042 0.757 0.754 0.978 0.778 CB 1.335 46 residues pruned to eliminate duplicates Z: 53 39.208 1.996 0.764 0.722 0.981 0.712 CB 1.289 53 residues pruned to eliminate duplicates Z: 46 42.747 2.061 0.788 0.768 1.000 0.689 CB 1.364 46 residues pruned to eliminate duplicates Z: 12 11.355 1.727 0.979 0.723 0.818 0.727 CB 1.001 12 residues pruned to eliminate duplicates Z: 8 10.361 1.792 0.484 0.701 0.857 0.571 N 1.431 8 residues pruned to eliminate duplicates Z: 9 10.371 1.685 0.552 0.765 0.875 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 9 11.187 1.657 0.664 0.731 0.875 0.750 N 1.332 9 residues pruned to eliminate duplicates Z: 55 38.371 1.986 0.649 0.715 0.981 0.630 CB 1.337 55 residues pruned to eliminate duplicates Z: 13 12.288 1.734 0.631 0.805 0.917 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 45 31.746 1.959 0.503 0.721 0.932 0.773 CB 1.428 45 residues pruned to eliminate duplicates Z: 14 12.409 1.677 0.672 0.726 0.923 0.692 CB 1.085 16 residues pruned to eliminate duplicates Z: 13 9.954 1.697 0.729 0.800 0.917 0.750 CB 0.822 13 residues pruned to eliminate duplicates Z: 12 14.277 1.726 0.806 0.798 0.909 0.364 CB 1.170 12 residues pruned to eliminate duplicates Z: 17 16.989 1.741 0.926 0.678 1.000 0.625 CB 1.075 13 residues pruned to eliminate duplicates Z: 15 17.200 1.742 0.929 0.741 1.000 0.357 CB 1.102 15 residues pruned to eliminate duplicates Z: 63 41.664 1.983 0.696 0.725 0.984 0.677 CB 1.305 63 residues pruned to eliminate duplicates Z: 17 18.364 1.767 0.809 0.723 1.000 0.750 CB 1.174 17 residues pruned to eliminate duplicates Z: 9 5.607 1.781 0.422 0.523 0.875 0.250 CB 0.874 9 residues pruned to eliminate duplicates Z: 17 9.934 1.652 0.674 0.531 0.875 0.438 CB 0.995 24 residues pruned to eliminate duplicates Z: 9 9.691 1.564 0.770 0.843 1.000 0.750 CB 0.922 9 residues pruned to eliminate duplicates Z: 8 2.396 1.619 0.374 0.458 0.714 0.286 CB 0.595 8 residues pruned to eliminate duplicates Z: 15 6.903 1.608 0.699 0.452 0.857 0.429 CB 0.827 14 residues pruned to eliminate duplicates Z: 17 20.284 1.795 0.666 0.901 1.000 0.812 CB 1.210 17 residues pruned to eliminate duplicates Z: 34 22.434 1.843 0.760 0.626 0.939 0.636 CB 1.138 34 residues pruned to eliminate duplicates Z: 16 20.607 1.887 0.693 0.911 1.000 0.933 CB 1.180 16 residues pruned to eliminate duplicates Z: 36 23.708 1.848 0.942 0.701 1.000 0.771 CB 0.930 36 residues pruned to eliminate duplicates Z: 14 20.098 1.993 1.160 0.851 1.000 0.692 CB 0.959 14 residues pruned to eliminate duplicates Z: 22 14.925 1.880 0.739 0.743 0.905 0.714 CB 0.886 22 residues pruned to eliminate duplicates Z: 21 17.468 1.908 0.863 0.770 1.000 0.750 CB 0.865 21 residues pruned to eliminate duplicates Z: 21 15.580 1.914 0.738 0.774 0.950 0.650 CB 0.865 21 residues pruned to eliminate duplicates Z: 21 17.074 1.869 0.710 0.684 1.000 0.400 CB 1.009 21 residues pruned to eliminate duplicates Z: 21 19.216 1.907 0.885 0.790 1.000 0.950 CB 0.926 21 residues pruned to eliminate duplicates Z: 19 19.462 1.943 0.744 0.776 1.000 0.833 CB 1.061 19 residues pruned to eliminate duplicates Z: 27 17.339 1.876 0.548 0.643 0.923 0.692 CB 1.111 27 residues pruned to eliminate duplicates Z: 23 19.360 1.851 0.609 0.657 1.000 0.727 CB 1.198 23 residues pruned to eliminate duplicates Z: 20 17.445 1.886 0.587 0.694 0.947 0.737 CB 1.182 20 residues pruned to eliminate duplicates Z: 25 17.775 1.801 0.519 0.605 1.000 0.750 CB 1.200 25 residues pruned to eliminate duplicates Z: 41 29.223 1.859 0.760 0.746 0.975 0.800 CB 1.163 41 residues pruned to eliminate duplicates Z: 33 27.253 1.920 0.695 0.701 0.969 0.781 CB 1.273 33 residues pruned to eliminate duplicates Z: 38 28.378 1.901 0.649 0.747 1.000 0.838 CB 1.194 38 residues pruned to eliminate duplicates Z: 39 30.699 1.896 0.683 0.750 1.000 0.868 CB 1.249 39 residues pruned to eliminate duplicates Z: 40 30.619 1.885 0.741 0.737 0.974 0.769 CB 1.240 41 residues pruned to eliminate duplicates Z: 19 26.468 1.820 0.892 0.872 0.889 0.778 CB 1.486 19 residues pruned to eliminate duplicates Z: 42 29.132 1.877 0.677 0.743 1.000 0.756 CB 1.162 42 residues pruned to eliminate duplicates Z: 42 28.748 1.881 0.686 0.752 0.927 0.756 CB 1.220 40 residues pruned to eliminate duplicates Z: 18 21.856 1.861 0.813 0.859 0.824 0.824 CB 1.404 18 residues pruned to eliminate duplicates Z: 15 20.347 1.844 0.611 0.766 0.929 0.857 CB 1.556 15 residues pruned to eliminate duplicates Z: 32 33.292 1.930 0.654 0.816 1.000 0.806 CB 1.423 32 residues pruned to eliminate duplicates Z: 38 31.299 1.894 0.647 0.738 1.000 0.811 CB 1.333 38 residues pruned to eliminate duplicates Z: 17 22.858 1.824 0.580 0.842 1.000 0.812 CB 1.478 17 residues pruned to eliminate duplicates Z: 15 20.452 1.884 0.513 0.745 1.000 0.786 CB 1.540 15 residues pruned to eliminate duplicates Z: 35 31.731 1.885 0.683 0.790 1.000 0.794 CB 1.330 35 residues pruned to eliminate duplicates Z: 15 26.068 1.863 0.878 0.889 0.929 0.786 CB 1.545 15 residues pruned to eliminate duplicates Z: 37 26.797 1.869 0.535 0.745 0.972 0.750 CB 1.286 37 residues pruned to eliminate duplicates Z: 14 9.197 1.676 0.571 0.529 0.769 0.385 CB 1.224 14 residues pruned to eliminate duplicates Z: 19 14.348 1.742 0.507 0.622 0.889 0.556 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 20.207 1.794 0.751 0.918 1.000 0.917 CB 1.309 13 residues pruned to eliminate duplicates Z: 14 17.402 1.858 0.621 0.772 1.000 0.692 CB 1.260 14 residues pruned to eliminate duplicates Z: 17 11.728 1.701 0.687 0.619 0.750 0.438 CB 1.217 17 residues pruned to eliminate duplicates Z: 16 17.373 1.820 0.740 0.656 1.000 0.733 CB 1.226 16 residues pruned to eliminate duplicates Z: 13 22.549 1.873 1.032 0.812 0.917 0.417 CB 1.422 18 residues pruned to eliminate duplicates Z: 13 19.368 1.851 1.075 0.905 0.917 0.417 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 15.042 1.836 0.977 0.832 0.818 0.364 CB 1.146 12 residues pruned to eliminate duplicates Z: 18 18.447 1.799 0.802 0.648 1.000 0.706 CB 1.202 20 residues pruned to eliminate duplicates Z: 12 18.398 1.819 1.027 0.883 1.000 0.636 CB 1.087 12 residues pruned to eliminate duplicates Z: 13 18.745 1.815 1.032 0.894 0.917 0.750 CB 1.148 13 residues pruned to eliminate duplicates Z: 12 14.579 1.812 0.803 0.770 1.000 0.818 CB 1.059 13 residues pruned to eliminate duplicates Z: 10 22.816 1.947 1.076 0.880 1.000 0.889 CB 1.363 11 residues pruned to eliminate duplicates Z: 10 18.958 1.918 0.987 0.896 1.000 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 11 13.384 1.930 0.934 0.790 0.800 0.600 CB 1.099 11 residues pruned to eliminate duplicates Z: 10 18.154 1.933 0.867 0.861 1.000 0.556 CB 1.232 10 residues pruned to eliminate duplicates Z: 19 16.278 1.820 0.769 0.610 0.889 0.444 CB 1.208 17 residues pruned to eliminate duplicates Z: 10 16.257 1.941 0.841 0.849 0.889 0.444 CB 1.265 10 residues pruned to eliminate duplicates Z: 12 13.340 1.863 0.835 0.734 0.909 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 20 17.625 1.784 0.679 0.593 0.947 0.579 CB 1.304 18 residues pruned to eliminate duplicates Z: 12 15.953 1.866 0.874 0.753 1.000 0.909 CB 1.097 12 residues pruned to eliminate duplicates Z: 9 9.208 1.718 0.647 0.380 1.000 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 12 8.250 1.634 0.566 0.463 0.818 0.455 CA 1.233 12 residues pruned to eliminate duplicates Z: 7 5.254 1.553 0.677 0.512 0.667 0.333 O 1.221 7 residues pruned to eliminate duplicates Z: 18 18.976 1.792 0.751 0.639 1.000 0.706 CB 1.288 20 residues pruned to eliminate duplicates Z: 6 4.000 1.188 0.987 0.411 1.000 0.600 N 0.832 6 residues pruned to eliminate duplicates Z: 18 19.431 1.832 0.812 0.685 0.941 0.647 CB 1.273 17 residues pruned to eliminate duplicates Z: 6 3.134 1.705 0.285 0.272 0.600 0.000 CA 1.381 7 1.957 1.479 0.197 0.244 0.500 0.333 N 1.213 ? Z: 18 12.855 1.794 0.755 0.708 0.706 0.588 CB 1.161 14 residues pruned to eliminate duplicates Z: 11 7.071 1.755 0.419 0.616 0.700 0.400 CB 1.149 11 residues pruned to eliminate duplicates Z: 9 9.942 1.637 0.424 0.724 1.000 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 17 8.895 1.659 0.426 0.550 0.812 0.438 CB 1.102 20 residues pruned to eliminate duplicates Z: 12 9.701 1.802 0.243 0.869 0.818 0.636 CB 1.166 14 residues pruned to eliminate duplicates Z: 14 12.263 1.752 0.487 0.846 0.923 0.692 CB 1.051 14 residues pruned to eliminate duplicates Z: 7 5.310 1.737 0.389 0.659 0.833 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 15 17.586 1.865 0.664 0.831 0.857 0.643 CB 1.328 15 residues pruned to eliminate duplicates Z: 14 13.427 1.808 0.536 0.821 1.000 0.538 CB 1.015 14 residues pruned to eliminate duplicates Z: 13 11.231 1.811 0.562 0.597 0.833 0.500 CB 1.254 13 residues pruned to eliminate duplicates Z: 16 13.080 1.880 0.532 0.732 0.867 0.733 CB 1.098 16 residues pruned to eliminate duplicates Z: 18 12.955 1.864 0.511 0.642 0.824 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 16 14.528 1.726 0.867 0.812 0.933 0.667 CB 0.951 16 residues pruned to eliminate duplicates Z: 7 5.700 1.757 0.290 0.438 0.833 0.500 CB 1.313 7 residues pruned to eliminate duplicates Z: 41 13.715 1.790 0.453 0.360 0.800 0.400 CB 1.211 41 residues pruned to eliminate duplicates Z: 33 17.011 1.947 0.612 0.465 0.719 0.562 CB 1.381 33 residues pruned to eliminate duplicates Z: 41 26.786 1.980 0.703 0.608 0.875 0.625 CB 1.296 49 residues pruned to eliminate duplicates Z: 6 4.019 1.568 -0.024 0.368 1.000 0.800 CB 1.354 6 residues pruned to eliminate duplicates Z: 10 3.377 1.675 0.221 0.187 0.778 0.333 CB 1.029 10 residues pruned to eliminate duplicates Z: 20 14.125 1.963 0.682 0.338 0.895 0.632 CB 1.309 20 residues pruned to eliminate duplicates Z: 29 12.555 1.837 0.514 0.333 0.857 0.393 CB 1.195 29 residues pruned to eliminate duplicates Z: 32 14.201 1.823 0.448 0.377 0.839 0.419 CB 1.313 32 residues pruned to eliminate duplicates Z: 33 20.206 1.944 0.595 0.470 0.938 0.656 CB 1.267 33 residues pruned to eliminate duplicates Z: 32 12.330 1.807 0.618 0.323 0.839 0.484 CB 1.097 24 residues pruned to eliminate duplicates Z: 6 7.196 1.614 0.809 0.482 1.000 0.600 N 1.123 6 residues pruned to eliminate duplicates Z: 36 18.168 1.824 0.605 0.441 0.829 0.514 CB 1.345 40 residues pruned to eliminate duplicates Z: 10 11.461 1.643 0.469 0.831 0.889 0.778 N 1.338 13 residues pruned to eliminate duplicates Z: 8 16.898 1.891 0.839 0.865 1.000 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 16.539 1.874 0.860 0.864 1.000 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 8 15.353 1.886 0.654 0.861 1.000 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 26 14.337 1.853 0.631 0.385 0.760 0.480 CB 1.411 26 residues pruned to eliminate duplicates Z: 24 20.124 2.049 0.613 0.451 0.913 0.609 CB 1.462 24 residues pruned to eliminate duplicates Z: 25 20.110 1.995 0.715 0.531 0.875 0.708 CB 1.331 25 residues pruned to eliminate duplicates Z: 13 15.850 2.124 0.345 0.774 1.000 0.917 CB 1.257 13 residues pruned to eliminate duplicates Z: 12 17.649 2.184 0.276 0.836 1.000 1.000 CB 1.429 12 residues pruned to eliminate duplicates Z: 12 15.054 2.136 0.173 0.827 1.000 0.909 CB 1.365 12 residues pruned to eliminate duplicates Z: 13 14.817 2.126 0.309 0.753 0.917 0.667 CB 1.339 13 residues pruned to eliminate duplicates Z: 12 17.302 2.125 0.385 0.780 1.000 0.909 CB 1.385 12 residues pruned to eliminate duplicates Z: 13 16.820 2.005 0.486 0.768 0.917 0.833 CB 1.402 13 residues pruned to eliminate duplicates Z: 22 14.141 1.858 0.318 0.664 0.857 0.524 CB 1.263 22 residues pruned to eliminate duplicates Z: 11 20.887 2.206 0.469 0.810 1.000 0.900 CB 1.556 11 residues pruned to eliminate duplicates Z: 14 15.964 2.165 0.254 0.711 0.923 0.769 CB 1.459 14 residues pruned to eliminate duplicates Z: 11 22.130 2.195 0.579 0.832 1.000 1.000 CB 1.516 11 residues pruned to eliminate duplicates Z: 15 18.420 2.109 0.527 0.802 0.857 0.714 CB 1.370 15 residues pruned to eliminate duplicates Z: 15 24.932 2.110 0.542 0.894 1.000 0.929 CB 1.470 15 residues pruned to eliminate duplicates Z: 18 21.874 1.994 0.546 0.803 0.941 0.765 CB 1.404 18 residues pruned to eliminate duplicates Z: 15 23.448 2.091 0.616 0.898 1.000 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 18 21.512 1.996 0.673 0.818 0.941 0.882 CB 1.260 18 residues pruned to eliminate duplicates Z: 17 20.501 2.025 0.795 0.778 0.938 0.688 CB 1.177 17 residues pruned to eliminate duplicates Z: 20 20.746 1.948 0.718 0.829 0.895 0.474 CB 1.196 16 residues pruned to eliminate duplicates Z: 24 22.624 1.898 0.586 0.869 0.913 0.826 CB 1.254 21 residues pruned to eliminate duplicates Z: 21 22.301 1.914 0.706 0.842 0.900 0.700 CB 1.264 21 residues pruned to eliminate duplicates Z: 25 24.107 1.884 0.676 0.729 0.958 0.667 CB 1.323 23 residues pruned to eliminate duplicates Z: 24 24.589 1.894 0.737 0.838 0.957 0.739 CB 1.218 26 residues pruned to eliminate duplicates Z: 24 20.395 1.913 0.696 0.870 0.870 0.652 CB 1.100 24 residues pruned to eliminate duplicates Z: 25 27.497 1.893 0.727 0.892 0.958 0.750 CB 1.287 25 residues pruned to eliminate duplicates Z: 6 6.038 1.633 0.494 0.847 1.000 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 11 14.808 1.749 0.756 0.700 0.900 0.600 CB 1.412 9 residues pruned to eliminate duplicates Z: 11 11.685 1.684 0.442 0.688 1.000 0.400 CB 1.281 11 residues pruned to eliminate duplicates Z: 13 13.529 1.655 0.924 0.559 0.917 0.250 CB 1.264 14 residues pruned to eliminate duplicates Z: 10 10.190 1.705 0.513 0.856 0.778 0.222 CB 1.248 10 residues pruned to eliminate duplicates Z: 13 10.764 1.488 0.728 0.810 0.833 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 10 6.532 1.709 0.420 0.656 0.889 0.333 CB 0.873 10 residues pruned to eliminate duplicates Z: 13 15.572 1.674 0.770 0.600 1.000 0.250 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 19.019 1.700 0.935 0.726 1.000 0.455 N 1.423 13 residues pruned to eliminate duplicates Z: 6 4.166 1.351 0.892 0.338 0.800 0.600 N 1.087 7 residues pruned to eliminate duplicates Z: 6 3.608 1.345 0.572 0.481 0.800 0.600 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 10.011 2.111 0.341 0.461 1.000 0.200 CB 1.645 6 residues pruned to eliminate duplicates Z: 34 16.809 1.885 0.666 0.393 0.848 0.576 CB 1.229 34 residues pruned to eliminate duplicates Z: 30 16.478 1.851 0.564 0.465 0.897 0.552 CB 1.222 30 residues pruned to eliminate duplicates Z: 23 12.078 1.880 0.578 0.443 0.773 0.409 CB 1.190 23 residues pruned to eliminate duplicates Z: 22 13.711 1.828 0.550 0.450 0.857 0.524 CB 1.297 22 residues pruned to eliminate duplicates Z: 31 15.837 1.865 0.585 0.379 0.833 0.433 CB 1.335 31 residues pruned to eliminate duplicates Z: 22 16.183 1.944 0.662 0.520 0.810 0.429 CB 1.324 33 residues pruned to eliminate duplicates Z: 8 12.373 1.908 0.914 0.851 0.857 0.714 CB 1.106 8 residues pruned to eliminate duplicates Z: 18 16.618 1.948 0.686 0.499 0.882 0.647 CB 1.392 14 residues pruned to eliminate duplicates Z: 7 3.953 1.809 0.203 0.493 0.667 0.333 CB 1.121 7 residues pruned to eliminate duplicates Z: 26 11.636 1.889 0.564 0.410 0.800 0.440 CB 1.082 23 residues pruned to eliminate duplicates Z: 7 4.634 1.558 0.570 0.550 0.833 0.500 CB 0.884 7 residues pruned to eliminate duplicates Z: 35 15.971 1.833 0.659 0.396 0.853 0.559 CB 1.179 31 residues pruned to eliminate duplicates Z: 7 7.460 1.913 0.761 0.490 1.000 0.167 CB 0.913 7 residues pruned to eliminate duplicates Z: 21 13.185 1.852 0.892 0.489 0.750 0.500 CB 1.135 21 residues pruned to eliminate duplicates Z: 17 9.239 1.736 0.548 0.370 0.938 0.500 CB 1.054 17 residues pruned to eliminate duplicates Z: 50 26.832 1.971 0.446 0.575 0.898 0.551 CB 1.393 50 residues pruned to eliminate duplicates Z: 10 4.917 1.738 0.485 0.197 0.778 0.222 CB 1.172 10 residues pruned to eliminate duplicates Z: 16 15.202 1.767 0.430 0.719 0.933 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 11 16.159 1.879 0.574 0.742 1.000 0.800 CB 1.391 11 residues pruned to eliminate duplicates Z: 42 16.049 1.729 0.515 0.470 0.902 0.537 CB 1.093 42 residues pruned to eliminate duplicates Z: 19 20.905 1.810 0.497 0.748 1.000 0.722 CB 1.457 19 residues pruned to eliminate duplicates Z: 20 15.453 1.822 0.482 0.721 0.895 0.737 CB 1.202 20 residues pruned to eliminate duplicates Z: 18 16.358 1.844 0.269 0.831 1.000 0.824 CB 1.274 18 residues pruned to eliminate duplicates Z: 16 13.515 1.885 0.403 0.719 0.933 0.733 CB 1.159 16 residues pruned to eliminate duplicates Z: 13 14.206 1.861 0.247 0.874 0.917 0.750 CB 1.403 13 residues pruned to eliminate duplicates Z: 18 13.298 1.749 0.294 0.729 0.941 0.706 CB 1.232 18 residues pruned to eliminate duplicates Z: 18 18.498 1.814 0.324 0.806 1.000 0.765 CB 1.431 18 residues pruned to eliminate duplicates Z: 22 14.345 1.685 0.274 0.644 0.952 0.762 CB 1.339 22 residues pruned to eliminate duplicates Z: 19 13.677 1.740 0.223 0.738 1.000 0.778 CB 1.224 19 residues pruned to eliminate duplicates Z: 26 14.963 1.771 0.336 0.568 0.840 0.560 CB 1.410 26 residues pruned to eliminate duplicates Z: 20 16.931 1.783 0.446 0.685 0.947 0.526 CB 1.342 20 residues pruned to eliminate duplicates Z: 7 2.594 1.343 0.188 0.244 0.833 0.667 CB 1.071 Z: 15 18.785 1.924 0.539 0.894 0.929 0.857 CB 1.310 15 residues pruned to eliminate duplicates Z: 17 10.598 1.813 0.569 0.543 0.875 0.500 CB 1.020 17 residues pruned to eliminate duplicates Z: 19 19.108 1.915 0.461 0.692 1.000 0.667 CB 1.351 19 residues pruned to eliminate duplicates Z: 18 23.487 1.942 0.655 0.739 1.000 0.588 CB 1.430 18 residues pruned to eliminate duplicates Z: 14 18.830 1.809 0.653 0.791 1.000 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 19 19.406 1.914 0.560 0.716 0.944 0.611 CB 1.334 19 residues pruned to eliminate duplicates Z: 19 20.964 1.885 0.685 0.675 1.000 0.611 CB 1.325 19 residues pruned to eliminate duplicates Z: 33 25.806 1.837 0.668 0.685 0.938 0.812 CB 1.340 40 residues pruned to eliminate duplicates Z: 15 23.980 1.881 0.688 0.906 1.000 0.786 CB 1.436 15 residues pruned to eliminate duplicates Z: 20 19.365 1.921 0.635 0.667 0.842 0.632 CB 1.439 20 residues pruned to eliminate duplicates Z: 26 19.501 1.876 0.608 0.652 0.920 0.560 CB 1.220 26 residues pruned to eliminate duplicates Z: 19 21.763 1.929 0.758 0.688 0.944 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 19 21.401 1.905 0.877 0.677 0.889 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 19 21.537 1.924 0.744 0.695 0.944 0.722 CB 1.341 19 residues pruned to eliminate duplicates Z: 23 21.021 1.859 0.636 0.690 0.909 0.727 CB 1.362 23 residues pruned to eliminate duplicates Z: 35 36.019 1.935 0.809 0.796 0.971 0.735 CB 1.402 35 residues pruned to eliminate duplicates Z: 33 27.336 1.911 0.658 0.741 0.938 0.719 CB 1.311 33 residues pruned to eliminate duplicates Z: 25 16.965 1.868 0.585 0.672 0.833 0.500 CB 1.197 25 residues pruned to eliminate duplicates Z: 29 32.031 1.919 0.915 0.753 0.964 0.536 CB 1.364 29 residues pruned to eliminate duplicates Z: 37 33.057 1.883 0.741 0.769 0.972 0.667 CB 1.362 37 residues pruned to eliminate duplicates Z: 29 23.078 1.887 0.823 0.669 0.893 0.464 CB 1.215 29 residues pruned to eliminate duplicates Z: 31 33.499 1.955 0.825 0.764 0.967 0.733 CB 1.403 31 residues pruned to eliminate duplicates Z: 35 35.189 1.948 0.802 0.794 0.971 0.706 CB 1.369 35 residues pruned to eliminate duplicates Z: 29 29.420 1.923 0.943 0.698 0.929 0.643 CB 1.338 29 residues pruned to eliminate duplicates Z: 30 29.733 1.925 0.807 0.683 0.966 0.621 CB 1.390 31 residues pruned to eliminate duplicates Z: 19 29.872 1.907 0.837 0.883 1.000 0.778 CB 1.453 18 residues pruned to eliminate duplicates Z: 18 32.239 1.910 0.884 0.893 1.000 0.706 CB 1.560 18 residues pruned to eliminate duplicates Z: 18 32.786 1.934 1.007 0.919 1.000 0.941 CB 1.443 18 residues pruned to eliminate duplicates Z: 36 35.967 1.900 0.932 0.781 0.971 0.543 CB 1.331 36 residues pruned to eliminate duplicates Z: 19 31.246 1.887 0.955 0.917 1.000 0.833 CB 1.408 19 residues pruned to eliminate duplicates Z: 36 38.981 1.929 0.857 0.823 1.000 0.714 CB 1.391 36 residues pruned to eliminate duplicates Z: 35 39.493 1.949 0.841 0.807 1.000 0.794 CB 1.444 35 residues pruned to eliminate duplicates Z: 36 37.048 1.920 0.882 0.802 1.000 0.657 CB 1.331 36 residues pruned to eliminate duplicates Z: 36 37.622 1.908 0.904 0.819 1.000 0.657 CB 1.327 36 residues pruned to eliminate duplicates Z: 7 4.565 1.660 0.449 0.407 0.833 0.333 CB 1.025 7 residues pruned to eliminate duplicates Z: 11 3.222 1.522 0.292 0.402 0.800 0.400 CB 0.718 11 residues pruned to eliminate duplicates Z: 6 3.491 1.873 0.360 0.446 0.800 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 9 4.053 1.746 0.231 0.448 0.875 0.500 CB 0.804 9 residues pruned to eliminate duplicates Z: 7 5.235 1.892 0.284 0.382 0.833 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 10 3.164 1.645 -0.008 0.285 0.778 0.333 CB 1.059 10 residues pruned to eliminate duplicates Z: 16 20.708 2.013 0.603 0.824 0.933 0.600 CB 1.341 16 residues pruned to eliminate duplicates Z: 15 26.257 2.013 0.584 0.873 1.000 0.786 CB 1.604 16 residues pruned to eliminate duplicates Z: 16 19.834 1.877 0.567 0.915 0.933 0.600 CB 1.318 16 residues pruned to eliminate duplicates Z: 16 24.326 1.892 0.831 0.927 0.933 0.600 CB 1.362 16 residues pruned to eliminate duplicates Z: 16 22.945 2.014 0.705 0.818 0.933 0.800 CB 1.402 16 residues pruned to eliminate duplicates Z: 16 25.839 1.971 0.666 0.797 1.000 0.800 CB 1.567 16 residues pruned to eliminate duplicates Z: 19 23.554 1.907 0.863 0.668 0.889 0.556 CB 1.506 19 residues pruned to eliminate duplicates Z: 20 21.061 1.815 0.706 0.724 1.000 0.526 CB 1.275 20 residues pruned to eliminate duplicates Z: 15 22.988 2.075 0.712 0.798 0.929 0.643 CB 1.434 15 residues pruned to eliminate duplicates Z: 19 15.696 1.871 0.555 0.643 0.944 0.667 CB 1.178 19 residues pruned to eliminate duplicates Z: 38 26.730 1.990 0.427 0.698 0.892 0.703 CB 1.448 38 residues pruned to eliminate duplicates Z: 16 19.843 2.010 0.679 0.804 0.867 0.600 CB 1.343 16 residues pruned to eliminate duplicates Z: 15 27.766 2.054 0.773 0.812 1.000 0.929 CB 1.553 16 residues pruned to eliminate duplicates Z: 7 9.847 1.625 0.311 0.871 1.000 0.833 CB 1.377 7 residues pruned to eliminate duplicates Z: 6 9.711 1.677 0.401 0.839 1.000 1.000 CB 1.380 6 residues pruned to eliminate duplicates Z: 8 6.651 1.584 0.448 0.592 0.857 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 7 7.177 1.534 0.546 0.731 0.833 0.667 N 1.204 7 residues pruned to eliminate duplicates Z: 8 6.917 1.589 0.582 0.661 0.857 0.571 N 1.045 7 residues pruned to eliminate duplicates Z: 6 7.438 1.699 0.562 0.803 0.800 0.800 N 1.203 6 residues pruned to eliminate duplicates Z: 15 8.405 1.773 0.345 0.462 0.786 0.714 CB 1.246 20 residues pruned to eliminate duplicates Z: 8 2.634 1.205 0.216 0.694 1.000 0.571 CB 0.569 8 residues pruned to eliminate duplicates Z: 13 12.874 1.665 0.692 0.892 0.917 0.833 CB 1.034 14 residues pruned to eliminate duplicates Z: 14 13.079 1.645 0.666 0.874 1.000 0.692 CB 0.963 13 residues pruned to eliminate duplicates Z: 11 12.672 1.707 0.598 0.865 0.900 0.700 CB 1.196 11 residues pruned to eliminate duplicates Z: 46 34.907 1.942 0.670 0.751 1.000 0.778 CB 1.282 46 residues pruned to eliminate duplicates Z: 13 14.263 1.695 0.796 0.893 1.000 0.750 CB 0.971 14 residues pruned to eliminate duplicates Z: 10 12.418 1.744 0.585 0.839 1.000 0.667 CB 1.119 10 residues pruned to eliminate duplicates Z: 50 30.475 1.892 0.530 0.706 0.959 0.673 CB 1.300 50 residues pruned to eliminate duplicates Z: 14 13.549 1.655 0.564 0.885 1.000 0.846 CB 1.049 14 residues pruned to eliminate duplicates 391 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 6 D: 15 E: 64 F: 34 G: 12 H: 31 I: 42 J: 24 K: 12 L: 6 M: 38 N: 37 O: 15 P: 9 Q: 16 R: 13 CC for partial structure against native data = 37.58 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.499, Connect. = 0.710 for dens.mod. cycle 1 = 0.299, Contrast = 0.576, Connect. = 0.737 for dens.mod. cycle 2 = 0.299, Contrast = 0.669, Connect. = 0.764 for dens.mod. cycle 3 = 0.299, Contrast = 0.677, Connect. = 0.766 for dens.mod. cycle 4 = 0.299, Contrast = 0.686, Connect. = 0.768 for dens.mod. cycle 5 = 0.299, Contrast = 0.689, Connect. = 0.770 for dens.mod. cycle 6 = 0.299, Contrast = 0.691, Connect. = 0.771 for dens.mod. cycle 7 = 0.299, Contrast = 0.692, Connect. = 0.772 for dens.mod. cycle 8 = 0.299, Contrast = 0.692, Connect. = 0.773 for dens.mod. cycle 9 = 0.299, Contrast = 0.692, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1802 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 442 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.249 1.871 0.692 0.908 0.933 0.800 CB 1.505 B: 28 33.954 2.059 0.691 0.847 0.926 0.815 CB 1.504 C: 28 33.349 2.097 0.440 0.837 1.000 0.778 CB 1.589 28 residues pruned to eliminate duplicates D: 19 28.568 1.830 0.890 0.938 1.000 0.722 CB 1.353 16 residues pruned to eliminate duplicates E: 28 35.054 2.079 0.494 0.863 1.000 0.889 CB 1.593 28 residues pruned to eliminate duplicates F: 28 27.614 2.070 0.248 0.857 1.000 0.852 CB 1.516 28 residues pruned to eliminate duplicates G: 15 25.636 2.027 0.644 0.919 0.929 0.857 CB 1.561 15 residues pruned to eliminate duplicates H: 11 17.109 1.870 1.174 0.864 0.800 0.300 CB 1.219 I: 15 26.414 1.823 0.780 0.945 1.000 0.929 CB 1.506 J: 19 24.756 1.816 0.691 0.894 1.000 0.722 CB 1.363 19 residues pruned to eliminate duplicates K: 26 27.073 2.008 0.254 0.881 1.000 0.840 CB 1.557 26 residues pruned to eliminate duplicates L: 28 35.122 2.076 0.546 0.866 1.000 0.889 CB 1.542 28 residues pruned to eliminate duplicates M: 18 32.490 2.009 0.888 0.911 1.000 0.824 CB 1.472 N: 16 24.118 1.895 0.626 0.917 0.933 0.800 CB 1.528 16 residues pruned to eliminate duplicates O: 17 27.764 1.863 0.988 0.936 1.000 0.938 CB 1.306 P: 22 24.937 1.978 0.395 0.872 1.000 0.762 CB 1.437 Q: 23 24.854 1.959 0.523 0.898 0.955 0.864 CB 1.331 21 residues pruned to eliminate duplicates R: 19 32.062 1.977 0.968 0.837 1.000 0.556 CB 1.452 19 residues pruned to eliminate duplicates S: 18 19.025 1.669 0.653 0.879 0.941 0.588 CB 1.288 17 residues pruned to eliminate duplicates T: 25 24.902 1.932 0.512 0.870 1.000 0.792 CB 1.270 24 residues pruned to eliminate duplicates U: 26 29.316 2.109 0.341 0.852 0.960 0.800 CB 1.596 26 residues pruned to eliminate duplicates V: 19 24.136 1.955 0.588 0.890 1.000 0.889 CB 1.319 19 residues pruned to eliminate duplicates W: 16 22.486 1.860 0.493 0.915 1.000 0.867 CB 1.478 16 residues pruned to eliminate duplicates X: 9 17.546 1.984 0.573 0.883 1.000 1.000 CB 1.437 Y: 17 18.003 1.871 0.667 0.830 0.938 0.562 CB 1.157 17 residues pruned to eliminate duplicates Z: 15 29.670 2.038 0.837 0.928 1.000 0.857 CB 1.483 15 residues pruned to eliminate duplicates Z: 16 25.206 1.892 0.647 0.914 0.933 0.667 CB 1.582 16 residues pruned to eliminate duplicates Z: 7 8.856 1.543 0.514 0.798 1.000 0.833 N 1.192 Z: 27 34.398 2.122 0.543 0.829 1.000 0.808 CB 1.550 27 residues pruned to eliminate duplicates Z: 6 11.803 1.995 0.741 0.892 1.000 1.000 CB 1.092 Z: 25 23.684 1.923 0.502 0.870 1.000 0.708 CB 1.221 25 residues pruned to eliminate duplicates Z: 13 16.399 1.840 0.867 0.919 0.917 0.750 CB 1.059 Z: 12 19.841 1.847 0.969 0.869 0.909 0.727 CB 1.322 11 residues pruned to eliminate duplicates Z: 16 19.541 1.887 0.759 0.853 0.933 0.733 CB 1.203 15 residues pruned to eliminate duplicates Z: 19 24.109 1.958 0.596 0.874 1.000 0.778 CB 1.324 19 residues pruned to eliminate duplicates Z: 12 16.507 1.777 0.953 0.894 0.909 0.545 CB 1.132 12 residues pruned to eliminate duplicates Z: 19 29.610 1.851 0.846 0.916 1.000 1.000 CB 1.443 18 residues pruned to eliminate duplicates Z: 15 21.241 1.926 0.578 0.884 1.000 0.857 CB 1.350 15 residues pruned to eliminate duplicates Z: 18 29.454 2.006 0.964 0.911 0.941 0.941 CB 1.365 18 residues pruned to eliminate duplicates Z: 15 24.238 1.909 0.821 0.859 1.000 0.786 CB 1.371 Z: 15 25.932 1.968 0.659 0.924 1.000 1.000 CB 1.491 15 residues pruned to eliminate duplicates Z: 18 19.194 1.981 0.345 0.808 0.941 0.706 CB 1.419 18 residues pruned to eliminate duplicates Z: 18 29.926 1.933 1.073 0.888 1.000 0.824 CB 1.305 18 residues pruned to eliminate duplicates Z: 17 22.418 2.082 0.272 0.825 0.938 0.750 CB 1.703 17 residues pruned to eliminate duplicates Z: 9 14.222 1.865 0.603 0.850 1.000 0.625 CB 1.246 Z: 18 23.208 2.006 0.441 0.887 1.000 0.824 CB 1.404 17 residues pruned to eliminate duplicates Z: 18 26.284 1.868 0.758 0.870 0.941 0.706 CB 1.505 18 residues pruned to eliminate duplicates Z: 9 20.504 2.040 0.793 0.839 1.000 0.625 CB 1.480 9 residues pruned to eliminate duplicates Z: 22 15.234 2.030 0.535 0.517 0.810 0.476 CB 1.295 16 residues pruned to eliminate duplicates Z: 7 15.521 1.915 0.761 0.825 1.000 0.833 CB 1.418 Z: 26 38.531 2.107 0.728 0.861 1.000 0.880 CB 1.555 26 residues pruned to eliminate duplicates Z: 16 19.044 1.868 0.515 0.915 1.000 0.933 CB 1.228 Z: 26 23.889 1.850 0.534 0.855 1.000 0.720 CB 1.242 26 residues pruned to eliminate duplicates Z: 25 28.459 1.941 0.699 0.904 1.000 0.875 CB 1.255 26 residues pruned to eliminate duplicates Z: 9 9.784 1.700 0.293 0.867 1.000 0.875 CB 1.152 9 residues pruned to eliminate duplicates Z: 18 31.796 1.963 0.954 0.887 1.000 0.647 CB 1.450 18 residues pruned to eliminate duplicates Z: 14 20.333 1.913 0.612 0.879 0.923 0.769 CB 1.437 14 residues pruned to eliminate duplicates Z: 26 37.053 2.117 0.707 0.865 1.000 0.760 CB 1.502 26 residues pruned to eliminate duplicates Z: 16 23.551 1.908 0.540 0.920 0.933 0.800 CB 1.561 16 residues pruned to eliminate duplicates Z: 10 21.628 2.007 0.810 0.920 1.000 1.000 CB 1.397 9 residues pruned to eliminate duplicates Z: 6 2.715 1.555 0.128 0.553 0.800 0.800 N 0.822 Z: 30 15.692 1.902 0.634 0.427 0.897 0.483 CB 1.128 22 residues pruned to eliminate duplicates Z: 17 39.187 2.016 1.342 0.895 1.000 0.750 CB 1.487 18 residues pruned to eliminate duplicates Z: 40 18.768 1.878 0.741 0.419 0.846 0.513 CB 1.182 13 residues pruned to eliminate duplicates Z: 31 16.939 1.965 0.530 0.460 0.867 0.567 CB 1.236 31 residues pruned to eliminate duplicates Z: 12 14.904 1.788 0.599 0.860 0.909 0.818 CB 1.271 Z: 14 19.257 1.775 0.673 0.903 1.000 0.923 CB 1.282 13 residues pruned to eliminate duplicates Z: 17 22.381 1.835 0.557 0.934 1.000 0.938 CB 1.366 17 residues pruned to eliminate duplicates Z: 26 40.334 2.121 0.818 0.846 0.960 0.680 CB 1.619 28 residues pruned to eliminate duplicates Z: 27 36.556 2.125 0.589 0.875 1.000 0.769 CB 1.545 27 residues pruned to eliminate duplicates Z: 6 7.800 1.709 0.304 0.620 1.000 0.800 CA 1.398 Z: 17 12.837 1.841 0.951 0.553 0.750 0.562 CB 1.132 17 residues pruned to eliminate duplicates Z: 16 27.657 1.840 1.075 0.900 1.000 0.533 CB 1.335 16 residues pruned to eliminate duplicates Z: 7 5.020 1.580 0.324 0.540 0.667 0.500 N 1.414 Z: 28 37.331 2.097 0.631 0.849 1.000 0.741 CB 1.557 28 residues pruned to eliminate duplicates Z: 13 13.142 1.816 0.255 0.858 0.917 0.583 CB 1.338 Z: 14 16.555 1.752 0.766 0.893 0.923 0.769 CB 1.155 14 residues pruned to eliminate duplicates Z: 14 24.657 1.878 0.806 0.895 1.000 0.846 CB 1.445 14 residues pruned to eliminate duplicates Z: 13 16.697 1.730 0.618 0.905 1.000 0.833 CB 1.225 Z: 27 33.180 2.076 0.569 0.853 1.000 0.846 CB 1.476 27 residues pruned to eliminate duplicates Z: 30 20.956 1.919 0.571 0.598 0.931 0.586 CB 1.263 28 residues pruned to eliminate duplicates Z: 26 16.439 1.849 0.575 0.397 0.880 0.520 CB 1.431 18 residues pruned to eliminate duplicates Z: 13 14.644 1.847 0.217 0.901 1.000 0.833 CB 1.342 13 residues pruned to eliminate duplicates Z: 15 23.385 1.912 0.592 0.904 1.000 0.786 CB 1.462 15 residues pruned to eliminate duplicates Z: 23 11.671 1.717 0.616 0.426 0.727 0.455 CB 1.331 23 residues pruned to eliminate duplicates Z: 10 13.582 1.886 0.323 0.865 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 6 4.556 1.513 0.954 0.696 1.000 0.600 CB 0.576 Z: 12 18.439 1.826 0.784 0.908 1.000 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 48 20.262 1.903 0.534 0.531 0.809 0.596 CB 1.215 48 residues pruned to eliminate duplicates Z: 6 8.542 1.983 0.793 0.895 1.000 1.000 CB 0.770 Z: 9 10.719 1.543 0.604 0.828 1.000 0.875 CB 1.153 Z: 16 23.580 1.887 0.609 0.910 0.933 0.800 CB 1.524 16 residues pruned to eliminate duplicates Z: 28 35.462 2.092 0.600 0.848 1.000 0.741 CB 1.512 28 residues pruned to eliminate duplicates Z: 12 15.174 1.776 0.567 0.870 0.909 0.818 CB 1.320 12 residues pruned to eliminate duplicates Z: 19 20.995 1.968 0.351 0.868 1.000 0.889 CB 1.360 19 residues pruned to eliminate duplicates Z: 13 8.954 1.416 0.610 0.874 0.833 0.500 CB 0.990 Z: 36 12.242 1.786 0.603 0.375 0.771 0.429 CB 1.071 36 residues pruned to eliminate duplicates Z: 11 19.290 1.914 0.517 0.888 1.000 0.800 CB 1.514 10 residues pruned to eliminate duplicates Z: 15 19.950 1.899 0.805 0.918 1.000 0.714 CB 1.097 15 residues pruned to eliminate duplicates Z: 12 19.023 1.886 0.776 0.916 1.000 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 24 8.766 1.731 0.383 0.451 0.783 0.478 CB 1.026 11 residues pruned to eliminate duplicates Z: 13 9.768 1.498 0.688 0.807 0.750 0.417 CB 1.138 Z: 10 16.227 1.980 0.509 0.901 1.000 1.000 CB 1.292 10 residues pruned to eliminate duplicates Z: 27 34.190 2.076 0.555 0.855 1.000 0.731 CB 1.532 26 residues pruned to eliminate duplicates Z: 16 20.146 1.805 0.633 0.907 0.933 0.867 CB 1.343 16 residues pruned to eliminate duplicates Z: 10 7.895 1.839 0.141 0.728 0.778 0.556 CB 1.313 10 residues pruned to eliminate duplicates Z: 11 12.981 1.648 0.403 0.901 1.000 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 17 19.909 1.780 0.424 0.856 1.000 0.812 CB 1.449 17 residues pruned to eliminate duplicates Z: 28 35.850 2.099 0.603 0.872 0.963 0.889 CB 1.551 28 residues pruned to eliminate duplicates Z: 16 27.540 1.851 0.749 0.938 1.000 0.867 CB 1.527 15 residues pruned to eliminate duplicates Z: 15 25.147 1.859 0.754 0.923 1.000 0.786 CB 1.449 16 residues pruned to eliminate duplicates Z: 14 14.613 1.780 0.375 0.888 0.923 0.846 CB 1.292 13 residues pruned to eliminate duplicates Z: 31 17.247 1.841 0.572 0.490 0.933 0.633 CB 1.177 31 residues pruned to eliminate duplicates Z: 59 30.658 1.888 0.652 0.570 0.897 0.500 CB 1.345 63 residues pruned to eliminate duplicates Z: 6 2.684 1.362 0.267 0.569 0.800 0.400 N 0.813 Z: 7 12.218 1.983 0.488 0.894 1.000 1.000 CB 1.213 7 residues pruned to eliminate duplicates Z: 16 21.321 1.850 0.713 0.921 0.933 0.667 CB 1.310 16 residues pruned to eliminate duplicates Z: 9 4.272 1.540 0.665 0.433 0.750 0.500 CB 0.842 Z: 17 19.987 1.802 0.416 0.884 0.938 0.875 CB 1.509 17 residues pruned to eliminate duplicates Z: 17 23.460 1.808 0.568 0.903 1.000 0.750 CB 1.474 17 residues pruned to eliminate duplicates Z: 10 14.544 1.648 0.747 0.832 1.000 0.444 N 1.265 13 residues pruned to eliminate duplicates Z: 17 23.262 1.782 0.758 0.921 1.000 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 20 18.944 1.905 0.616 0.725 0.947 0.789 CB 1.217 15 residues pruned to eliminate duplicates Z: 10 5.555 1.497 0.703 0.702 1.000 0.333 CB 0.604 Z: 13 25.827 1.978 0.548 0.895 1.000 0.750 O 1.746 13 residues pruned to eliminate duplicates Z: 6 9.089 1.784 0.431 0.659 1.000 0.600 CB 1.373 Z: 10 20.007 1.949 0.880 0.892 1.000 0.778 CB 1.308 10 residues pruned to eliminate duplicates Z: 28 33.148 2.072 0.403 0.831 1.000 0.889 CB 1.648 28 residues pruned to eliminate duplicates Z: 16 22.653 1.821 0.984 0.910 1.000 0.667 CB 1.148 20 residues pruned to eliminate duplicates Z: 17 23.514 1.678 1.099 0.825 0.875 0.625 CB 1.439 17 residues pruned to eliminate duplicates Z: 30 21.381 1.925 0.367 0.621 0.931 0.690 CB 1.446 30 residues pruned to eliminate duplicates Z: 13 13.972 1.674 0.745 0.815 0.833 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 14 7.111 1.826 0.489 0.336 0.846 0.538 CB 1.026 20 residues pruned to eliminate duplicates Z: 13 16.231 1.803 0.640 0.836 1.000 0.667 CB 1.186 13 residues pruned to eliminate duplicates Z: 15 18.088 1.912 0.616 0.908 1.000 0.643 CB 1.112 15 residues pruned to eliminate duplicates Z: 6 7.783 1.771 0.404 0.818 1.000 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 16 17.199 1.798 0.676 0.868 0.933 0.733 CB 1.154 16 residues pruned to eliminate duplicates Z: 13 3.649 1.648 0.216 0.286 0.583 0.333 CB 1.146 Z: 16 11.778 1.666 0.394 0.828 0.867 0.800 CB 1.138 16 residues pruned to eliminate duplicates Z: 15 17.611 1.860 0.297 0.926 1.000 1.000 CB 1.369 15 residues pruned to eliminate duplicates Z: 6 13.023 1.770 0.687 0.808 1.000 0.800 CB 1.491 Z: 9 8.134 1.514 0.205 0.881 1.000 0.750 CB 1.141 5 residues pruned to eliminate duplicates Z: 14 16.351 1.774 0.364 0.929 1.000 0.923 CB 1.312 14 residues pruned to eliminate duplicates Z: 11 16.129 1.781 0.843 0.882 1.000 0.700 N 1.125 11 residues pruned to eliminate duplicates Z: 24 23.861 1.897 0.639 0.875 0.957 0.652 CB 1.216 24 residues pruned to eliminate duplicates Z: 15 20.859 1.944 0.337 0.935 1.000 1.000 CB 1.495 15 residues pruned to eliminate duplicates Z: 15 6.701 1.621 0.437 0.352 0.929 0.571 CB 0.971 7 residues pruned to eliminate duplicates Z: 27 37.139 2.112 0.621 0.876 1.000 0.769 CB 1.546 27 residues pruned to eliminate duplicates Z: 22 19.820 1.981 0.731 0.607 0.952 0.619 CB 1.196 22 residues pruned to eliminate duplicates Z: 13 15.010 1.785 0.454 0.898 0.917 0.833 CB 1.303 13 residues pruned to eliminate duplicates Z: 10 7.737 1.620 0.832 0.525 0.778 0.556 CB 1.090 Z: 8 7.274 1.599 0.588 0.576 0.857 0.571 CB 1.174 Z: 16 13.127 1.712 0.615 0.854 0.933 0.733 CB 0.970 16 residues pruned to eliminate duplicates Z: 7 10.292 1.583 0.534 0.845 1.000 1.000 N 1.287 7 residues pruned to eliminate duplicates Z: 10 6.684 1.615 0.348 0.710 0.778 0.556 CB 1.088 9 residues pruned to eliminate duplicates Z: 23 22.405 1.925 0.564 0.898 1.000 0.955 CB 1.135 23 residues pruned to eliminate duplicates Z: 14 5.843 1.615 0.605 0.413 0.692 0.308 CB 0.990 14 residues pruned to eliminate duplicates Z: 6 3.349 1.575 0.170 0.445 1.000 0.600 CB 0.860 Z: 12 8.729 1.520 0.386 0.745 0.909 0.545 CB 1.104 13 residues pruned to eliminate duplicates Z: 18 24.351 1.845 0.721 0.876 0.941 0.765 CB 1.436 18 residues pruned to eliminate duplicates Z: 14 13.070 1.581 0.744 0.721 0.923 0.846 CB 1.166 14 residues pruned to eliminate duplicates Z: 14 22.431 1.928 0.559 0.937 1.000 0.846 CB 1.441 14 residues pruned to eliminate duplicates Z: 6 2.355 1.358 0.359 0.294 0.800 0.800 CB 0.898 Z: 10 9.188 1.708 0.439 0.499 1.000 0.778 CB 1.247 10 residues pruned to eliminate duplicates Z: 10 13.966 1.863 0.554 0.888 1.000 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 7 10.546 1.749 0.534 0.740 1.000 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 4.916 1.557 0.293 0.713 0.800 0.400 CB 1.126 Z: 17 14.647 1.710 0.938 0.900 0.938 0.625 CB 0.842 17 residues pruned to eliminate duplicates Z: 12 17.306 1.751 0.816 0.869 1.000 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 5.306 1.917 0.971 0.872 1.000 1.000 CB 0.458 Z: 7 6.274 1.576 -0.070 0.770 1.000 0.833 N 1.375 Z: 9 9.562 1.482 0.466 0.729 1.000 0.625 CB 1.266 9 residues pruned to eliminate duplicates Z: 11 14.920 1.653 0.717 0.821 1.000 0.800 CB 1.258 10 residues pruned to eliminate duplicates Z: 16 16.335 1.792 0.289 0.837 0.933 0.800 CA 1.463 16 residues pruned to eliminate duplicates Z: 7 7.941 1.887 0.312 0.854 1.000 0.667 CB 0.967 7 residues pruned to eliminate duplicates Z: 9 6.441 1.412 0.819 0.541 0.750 0.625 O 1.137 13 residues pruned to eliminate duplicates Z: 11 8.516 1.776 0.283 0.795 0.800 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 23 20.570 1.857 0.605 0.675 0.955 0.591 CB 1.312 22 residues pruned to eliminate duplicates Z: 13 9.846 1.757 0.818 0.705 0.667 0.583 CB 1.107 13 residues pruned to eliminate duplicates Z: 6 3.261 1.633 0.315 0.288 0.800 0.400 CB 1.078 Z: 19 19.370 1.714 0.849 0.675 0.944 0.611 CB 1.298 18 residues pruned to eliminate duplicates Z: 15 5.677 1.699 0.707 0.238 0.857 0.429 CB 0.827 12 residues pruned to eliminate duplicates Z: 6 5.926 1.967 0.787 0.858 1.000 0.800 CB 0.555 6 residues pruned to eliminate duplicates Z: 10 11.169 1.777 0.308 0.732 1.000 0.667 CB 1.299 16 residues pruned to eliminate duplicates Z: 18 34.107 1.998 1.075 0.916 1.000 0.765 CB 1.409 17 residues pruned to eliminate duplicates Z: 7 7.331 1.594 0.084 0.767 1.000 0.833 CB 1.367 7 residues pruned to eliminate duplicates Z: 7 3.036 1.326 0.719 0.248 1.000 0.500 N 0.727 Z: 27 36.972 2.101 0.603 0.879 1.000 0.846 CB 1.561 27 residues pruned to eliminate duplicates Z: 8 5.407 1.609 0.641 0.881 0.857 0.857 CB 0.654 8 residues pruned to eliminate duplicates Z: 6 3.744 1.850 0.437 0.781 1.000 0.600 CB 0.492 6 residues pruned to eliminate duplicates Z: 7 4.188 1.821 0.175 0.464 0.667 0.500 CB 1.243 Z: 19 7.744 1.549 0.499 0.376 0.944 0.500 CB 0.951 13 residues pruned to eliminate duplicates Z: 20 29.270 1.852 1.054 0.827 1.000 0.579 CB 1.330 20 residues pruned to eliminate duplicates Z: 17 22.004 1.902 0.633 0.926 1.000 0.938 CB 1.243 17 residues pruned to eliminate duplicates Z: 7 5.607 1.846 0.027 0.811 1.000 0.667 CB 0.921 7 residues pruned to eliminate duplicates Z: 10 12.208 1.649 0.857 0.851 0.889 0.667 CB 1.107 12 residues pruned to eliminate duplicates Z: 26 37.763 2.081 0.677 0.841 1.000 0.760 CB 1.613 26 residues pruned to eliminate duplicates Z: 25 28.516 1.940 0.635 0.896 1.000 0.917 CB 1.314 25 residues pruned to eliminate duplicates Z: 18 22.081 1.931 0.809 0.706 0.941 0.588 CB 1.351 18 residues pruned to eliminate duplicates Z: 10 19.812 1.987 0.746 0.893 1.000 1.000 CB 1.366 10 residues pruned to eliminate duplicates Z: 12 8.389 1.690 0.240 0.635 0.818 0.727 CB 1.300 11 residues pruned to eliminate duplicates Z: 15 17.408 1.823 0.621 0.843 0.929 0.857 CB 1.262 15 residues pruned to eliminate duplicates Z: 15 12.772 1.849 0.322 0.900 1.000 0.714 CB 0.997 15 residues pruned to eliminate duplicates Z: 13 14.894 1.708 0.657 0.899 1.000 0.667 CB 1.086 13 residues pruned to eliminate duplicates Z: 8 5.758 1.684 1.116 0.578 0.714 0.429 CB 0.793 Z: 6 3.613 1.440 0.281 0.837 1.000 1.000 CB 0.655 Z: 13 15.953 1.775 0.392 0.844 1.000 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 20 24.873 1.746 0.825 0.898 0.947 0.895 CB 1.352 20 residues pruned to eliminate duplicates Z: 16 20.319 1.929 0.598 0.801 0.933 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 8 7.535 1.707 0.443 0.681 1.000 0.714 CB 0.979 Z: 11 5.142 1.401 0.327 0.704 0.900 0.500 CB 0.807 11 residues pruned to eliminate duplicates Z: 18 16.987 1.731 0.670 0.861 0.941 0.706 CB 1.113 18 residues pruned to eliminate duplicates Z: 15 12.050 1.776 0.062 0.892 1.000 0.714 CB 1.226 15 residues pruned to eliminate duplicates Z: 7 7.860 1.685 0.631 0.589 0.833 0.667 CB 1.287 7 residues pruned to eliminate duplicates Z: 21 14.476 1.982 0.563 0.523 0.800 0.500 CB 1.276 21 residues pruned to eliminate duplicates Z: 6 5.504 1.573 0.247 0.688 0.800 0.600 CB 1.320 6 residues pruned to eliminate duplicates Z: 17 20.927 1.785 0.855 0.771 1.000 0.812 CB 1.242 12 residues pruned to eliminate duplicates Z: 18 5.819 1.619 0.431 0.338 0.706 0.353 CB 1.030 18 residues pruned to eliminate duplicates Z: 7 3.438 1.741 0.431 0.383 0.833 0.500 CB 0.765 Z: 13 12.688 1.850 0.492 0.849 1.000 0.750 CB 0.984 13 residues pruned to eliminate duplicates Z: 15 24.503 1.901 0.688 0.865 1.000 0.857 CB 1.495 15 residues pruned to eliminate duplicates Z: 15 14.337 1.796 0.416 0.783 1.000 0.571 CB 1.175 15 residues pruned to eliminate duplicates Z: 15 11.089 1.663 0.602 0.772 0.857 0.571 CB 1.020 15 residues pruned to eliminate duplicates Z: 17 14.371 1.809 0.537 0.790 0.938 0.812 CB 1.068 17 residues pruned to eliminate duplicates Z: 9 6.421 1.863 0.349 0.766 1.000 0.875 CB 0.714 9 residues pruned to eliminate duplicates Z: 14 15.368 1.718 0.675 0.860 0.923 0.769 CB 1.180 13 residues pruned to eliminate duplicates Z: 14 11.922 1.702 0.395 0.726 1.000 0.692 CB 1.136 14 residues pruned to eliminate duplicates Z: 25 25.595 1.924 0.729 0.848 0.917 0.542 CB 1.271 25 residues pruned to eliminate duplicates Z: 9 18.989 1.911 0.773 0.837 1.000 0.625 CB 1.483 9 residues pruned to eliminate duplicates Z: 9 10.960 1.647 0.700 0.856 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 12 12.433 1.603 0.756 0.776 0.909 0.636 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 3.989 1.533 0.286 0.515 0.833 0.500 CB 0.977 5 residues pruned to eliminate duplicates Z: 7 6.311 1.559 0.648 0.533 0.833 0.500 O 1.165 Z: 9 3.774 1.211 0.672 0.386 0.875 0.625 C 0.850 Z: 8 8.995 1.698 0.240 0.833 0.857 0.857 CA 1.413 8 residues pruned to eliminate duplicates Z: 13 11.015 1.715 0.662 0.815 0.833 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 47 44.766 2.051 0.788 0.752 1.000 0.826 CB 1.439 81 residues pruned to eliminate duplicates Z: 17 6.982 1.783 0.414 0.474 0.812 0.375 CB 0.875 17 residues pruned to eliminate duplicates Z: 10 10.698 1.713 0.546 0.858 1.000 0.889 CB 0.992 Z: 6 2.443 1.219 0.343 0.508 0.800 0.800 N 0.827 Z: 20 14.979 1.923 0.478 0.823 0.895 0.789 CB 1.022 20 residues pruned to eliminate duplicates Z: 12 8.169 1.567 0.947 0.394 0.727 0.455 CB 1.240 10 residues pruned to eliminate duplicates Z: 14 13.837 1.830 0.472 0.835 1.000 0.769 CB 1.067 14 residues pruned to eliminate duplicates Z: 10 6.011 1.616 0.456 0.422 0.889 0.778 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 10.389 1.658 0.365 0.867 1.000 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 6.297 1.596 0.428 0.527 0.667 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 8 3.349 1.391 0.053 0.720 0.857 0.571 CB 0.826 6 residues pruned to eliminate duplicates Z: 14 16.687 1.691 0.816 0.913 1.000 0.769 CB 1.066 13 residues pruned to eliminate duplicates Z: 9 4.434 1.806 0.229 0.534 0.625 0.625 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 7.476 1.752 0.355 0.576 0.833 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 10 14.482 1.786 0.559 0.862 1.000 0.778 CB 1.273 11 residues pruned to eliminate duplicates Z: 9 5.203 1.772 0.107 0.341 0.875 0.500 CB 1.275 9 residues pruned to eliminate duplicates Z: 14 14.044 1.666 0.591 0.802 0.923 0.769 CB 1.223 15 residues pruned to eliminate duplicates Z: 10 3.514 1.597 0.704 0.221 0.556 0.111 N 1.075 Z: 7 4.070 1.452 0.631 0.566 0.833 0.667 CB 0.789 Z: 11 11.784 1.729 0.442 0.735 1.000 0.600 CB 1.210 15 residues pruned to eliminate duplicates Z: 7 5.660 1.452 0.943 0.470 0.833 0.500 N 1.013 Z: 9 2.519 1.627 0.277 0.317 0.625 0.625 CB 0.840 Z: 6 2.976 1.467 0.533 0.408 0.800 0.400 CB 0.815 Z: 19 13.396 1.714 0.503 0.520 1.000 0.667 CB 1.202 19 residues pruned to eliminate duplicates Z: 7 4.316 1.610 0.394 0.508 0.667 0.500 CB 1.168 9 residues pruned to eliminate duplicates Z: 7 4.324 1.588 0.530 0.515 0.833 0.667 CB 0.858 7 residues pruned to eliminate duplicates Z: 6 3.875 1.636 0.508 0.440 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 10 10.643 1.735 0.412 0.707 0.889 0.778 CB 1.350 10 residues pruned to eliminate duplicates Z: 12 18.355 1.845 0.648 0.919 1.000 0.909 CB 1.282 12 residues pruned to eliminate duplicates Z: 16 17.275 1.810 0.339 0.877 0.933 0.867 CB 1.433 16 residues pruned to eliminate duplicates 6 1.792 1.477 -0.057 0.374 0.800 0.600 CB 0.824 ? Z: 16 5.883 1.592 0.168 0.316 0.933 0.467 CB 1.072 16 residues pruned to eliminate duplicates Z: 28 9.636 1.624 0.485 0.438 0.815 0.556 CB 1.006 28 residues pruned to eliminate duplicates Z: 31 26.752 2.032 0.233 0.770 1.000 0.833 CB 1.536 29 residues pruned to eliminate duplicates Z: 9 6.153 1.541 0.491 0.453 0.875 0.625 N 1.135 9 residues pruned to eliminate duplicates Z: 10 10.244 1.746 0.845 0.575 0.778 0.556 CB 1.267 8 residues pruned to eliminate duplicates Z: 32 14.793 1.763 0.493 0.600 0.871 0.710 CB 1.054 26 residues pruned to eliminate duplicates Z: 14 23.630 1.898 0.802 0.845 1.000 0.769 CB 1.425 14 residues pruned to eliminate duplicates 6 1.272 1.056 0.668 0.296 0.600 0.400 C 0.676 ? Z: 10 11.270 1.606 0.656 0.815 0.889 0.556 CB 1.209 10 residues pruned to eliminate duplicates Z: 25 24.952 1.918 0.572 0.904 1.000 0.875 CB 1.204 25 residues pruned to eliminate duplicates Z: 7 11.128 1.969 0.505 0.649 0.833 0.667 CB 1.600 7 residues pruned to eliminate duplicates Z: 6 2.968 1.539 0.091 0.403 0.800 0.600 CB 1.094 Z: 62 43.861 1.996 0.693 0.738 0.984 0.705 CB 1.365 62 residues pruned to eliminate duplicates Z: 10 21.223 1.981 0.762 0.901 1.000 0.889 CB 1.447 13 residues pruned to eliminate duplicates Z: 11 12.749 1.715 0.479 0.895 0.900 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 8 3.917 1.694 -0.129 0.242 1.000 0.571 CB 1.352 Z: 6 5.152 1.662 0.251 0.550 0.800 0.400 CB 1.319 Z: 13 4.458 1.342 0.341 0.353 0.750 0.583 CB 1.118 8 residues pruned to eliminate duplicates Z: 12 11.476 1.849 0.585 0.645 0.909 0.727 CB 1.134 12 residues pruned to eliminate duplicates Z: 13 11.639 1.812 0.142 0.860 1.000 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 12 6.644 1.581 0.288 0.390 0.909 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 8 6.923 1.515 0.069 0.807 1.000 0.857 CB 1.235 7 residues pruned to eliminate duplicates 6 1.705 1.525 -0.135 0.297 0.800 0.400 CB 0.906 ? Z: 18 26.546 1.821 1.051 0.890 0.941 0.588 CB 1.318 18 residues pruned to eliminate duplicates Z: 19 7.394 1.593 0.326 0.357 0.889 0.444 CB 1.083 Z: 7 2.255 1.553 0.290 0.224 0.500 0.333 CB 1.269 7 1.521 1.532 0.010 0.262 0.667 0.333 CB 0.790 ? Z: 9 10.030 1.604 0.963 0.699 1.000 0.750 N 0.939 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 15.764 1.770 0.830 0.853 1.000 0.889 CB 1.199 10 residues pruned to eliminate duplicates Z: 10 16.225 1.815 0.731 0.831 1.000 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 14.353 1.780 0.908 0.841 0.875 0.625 CB 1.273 9 residues pruned to eliminate duplicates Z: 11 9.220 1.681 0.510 0.821 0.900 0.800 CB 0.966 11 residues pruned to eliminate duplicates Z: 10 10.864 1.765 0.792 0.709 0.778 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 16 11.565 1.694 0.538 0.702 0.800 0.467 CB 1.192 11 residues pruned to eliminate duplicates Z: 12 11.985 1.668 0.693 0.757 0.818 0.545 CB 1.245 17 residues pruned to eliminate duplicates Z: 11 13.020 1.625 0.970 0.884 1.000 0.900 CB 0.930 11 residues pruned to eliminate duplicates Z: 15 5.739 1.602 0.631 0.293 0.714 0.357 CB 1.036 13 residues pruned to eliminate duplicates Z: 6 2.103 1.298 0.911 0.311 0.800 0.600 CA 0.584 6 residues pruned to eliminate duplicates Z: 9 6.367 1.688 0.562 0.558 0.750 0.750 CB 1.076 9 residues pruned to eliminate duplicates Z: 13 7.485 1.647 0.662 0.468 0.833 0.583 CB 0.979 12 residues pruned to eliminate duplicates Z: 13 7.745 1.550 0.488 0.551 0.917 0.583 CB 1.007 13 residues pruned to eliminate duplicates Z: 9 5.907 1.601 0.785 0.462 0.750 0.625 CB 1.013 9 residues pruned to eliminate duplicates Z: 14 9.810 1.632 0.626 0.552 0.846 0.385 CB 1.152 14 residues pruned to eliminate duplicates Z: 16 11.376 1.656 0.585 0.631 0.867 0.667 CB 1.142 16 residues pruned to eliminate duplicates Z: 15 8.177 1.556 0.610 0.486 0.857 0.429 CB 1.032 15 residues pruned to eliminate duplicates Z: 17 14.836 1.667 0.635 0.672 1.000 0.688 CB 1.161 17 residues pruned to eliminate duplicates Z: 11 14.137 1.599 0.685 0.860 1.000 0.900 CB 1.221 11 residues pruned to eliminate duplicates Z: 18 10.735 1.627 0.601 0.602 0.941 0.588 CB 0.964 18 residues pruned to eliminate duplicates Z: 17 15.512 1.670 0.706 0.726 0.938 0.750 CB 1.185 17 residues pruned to eliminate duplicates Z: 10 10.034 1.653 0.738 0.859 0.778 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 16 23.800 1.820 0.709 0.898 1.000 0.933 CA 1.413 16 residues pruned to eliminate duplicates Z: 48 38.600 2.033 0.578 0.745 1.000 0.809 CB 1.409 48 residues pruned to eliminate duplicates Z: 58 34.009 1.940 0.539 0.641 0.982 0.737 CB 1.346 58 residues pruned to eliminate duplicates Z: 46 37.605 2.063 0.628 0.736 0.933 0.689 CB 1.447 46 residues pruned to eliminate duplicates Z: 48 35.728 2.016 0.511 0.714 0.979 0.745 CB 1.439 48 residues pruned to eliminate duplicates Z: 15 20.575 1.936 0.645 0.783 0.929 0.643 CA 1.449 15 residues pruned to eliminate duplicates Z: 50 35.799 2.011 0.562 0.702 0.980 0.653 CB 1.383 50 residues pruned to eliminate duplicates Z: 33 34.243 2.083 0.586 0.756 1.000 0.875 CB 1.458 33 residues pruned to eliminate duplicates Z: 59 39.867 1.995 0.668 0.702 0.966 0.776 CB 1.355 59 residues pruned to eliminate duplicates Z: 57 37.440 1.976 0.602 0.708 0.946 0.679 CB 1.383 57 residues pruned to eliminate duplicates Z: 54 35.258 1.964 0.632 0.688 0.943 0.679 CB 1.348 54 residues pruned to eliminate duplicates Z: 52 35.926 1.979 0.693 0.639 0.961 0.686 CB 1.372 52 residues pruned to eliminate duplicates Z: 47 42.699 2.059 0.718 0.731 1.000 0.761 CB 1.446 47 residues pruned to eliminate duplicates Z: 50 40.679 2.024 0.725 0.723 0.980 0.694 CB 1.389 50 residues pruned to eliminate duplicates Z: 49 37.245 2.031 0.626 0.725 0.979 0.771 CB 1.356 49 residues pruned to eliminate duplicates Z: 48 37.295 2.055 0.616 0.746 0.957 0.766 CB 1.374 48 residues pruned to eliminate duplicates Z: 54 33.304 1.977 0.500 0.652 0.962 0.755 CB 1.392 54 residues pruned to eliminate duplicates Z: 55 36.464 2.005 0.586 0.706 0.926 0.685 CB 1.397 55 residues pruned to eliminate duplicates Z: 34 26.016 2.043 0.360 0.681 0.970 0.758 CB 1.422 34 residues pruned to eliminate duplicates Z: 33 28.014 2.084 0.477 0.679 0.906 0.688 CB 1.505 33 residues pruned to eliminate duplicates Z: 61 40.522 1.999 0.660 0.708 0.950 0.733 CB 1.374 61 residues pruned to eliminate duplicates Z: 57 40.659 1.980 0.720 0.724 0.964 0.768 CB 1.353 57 residues pruned to eliminate duplicates Z: 56 34.442 1.956 0.709 0.638 0.927 0.691 CB 1.317 56 residues pruned to eliminate duplicates Z: 47 40.224 2.047 0.738 0.726 0.978 0.674 CB 1.390 47 residues pruned to eliminate duplicates Z: 49 39.816 2.052 0.720 0.716 0.979 0.771 CB 1.368 49 residues pruned to eliminate duplicates Z: 49 37.336 2.017 0.702 0.709 0.979 0.625 CB 1.326 49 residues pruned to eliminate duplicates Z: 50 40.455 2.002 0.776 0.693 1.000 0.776 CB 1.362 50 residues pruned to eliminate duplicates Z: 49 29.386 1.907 0.676 0.598 0.938 0.688 CB 1.289 49 residues pruned to eliminate duplicates Z: 48 40.913 2.017 0.797 0.729 0.979 0.745 CB 1.368 48 residues pruned to eliminate duplicates Z: 58 40.674 1.959 0.781 0.745 0.982 0.614 CB 1.262 58 residues pruned to eliminate duplicates Z: 47 36.107 1.960 0.788 0.674 0.935 0.609 CB 1.383 47 residues pruned to eliminate duplicates Z: 56 40.592 2.004 0.668 0.700 0.982 0.745 CB 1.390 56 residues pruned to eliminate duplicates Z: 56 40.623 2.004 0.694 0.716 0.964 0.709 CB 1.377 56 residues pruned to eliminate duplicates Z: 49 39.504 2.010 0.658 0.737 1.000 0.771 CB 1.383 49 residues pruned to eliminate duplicates Z: 46 37.896 2.019 0.809 0.699 0.956 0.689 CB 1.350 46 residues pruned to eliminate duplicates Z: 48 40.425 2.023 0.727 0.727 0.979 0.745 CB 1.406 48 residues pruned to eliminate duplicates Z: 48 36.900 2.033 0.669 0.716 0.936 0.702 CB 1.393 48 residues pruned to eliminate duplicates Z: 53 37.359 1.959 0.723 0.679 0.962 0.558 CB 1.354 53 residues pruned to eliminate duplicates Z: 47 37.187 2.029 0.706 0.713 0.957 0.674 CB 1.365 47 residues pruned to eliminate duplicates Z: 61 41.508 1.945 0.750 0.709 0.967 0.633 CB 1.347 61 residues pruned to eliminate duplicates Z: 48 39.238 2.034 0.669 0.741 0.979 0.723 CB 1.388 48 residues pruned to eliminate duplicates Z: 49 38.494 2.035 0.678 0.730 0.979 0.771 CB 1.352 49 residues pruned to eliminate duplicates Z: 47 40.376 2.057 0.616 0.740 1.000 0.717 CB 1.445 47 residues pruned to eliminate duplicates Z: 50 40.651 2.041 0.729 0.720 0.959 0.735 CB 1.407 50 residues pruned to eliminate duplicates Z: 63 34.578 1.924 0.674 0.644 0.919 0.629 CB 1.297 63 residues pruned to eliminate duplicates Z: 60 45.157 2.014 0.712 0.704 0.983 0.780 CB 1.441 60 residues pruned to eliminate duplicates Z: 50 39.873 2.030 0.694 0.717 0.980 0.673 CB 1.388 50 residues pruned to eliminate duplicates Z: 59 44.262 2.013 0.765 0.724 0.948 0.707 CB 1.409 59 residues pruned to eliminate duplicates Z: 8 10.032 1.803 0.473 0.704 1.000 0.571 CB 1.185 8 residues pruned to eliminate duplicates Z: 14 18.330 1.760 0.709 0.709 1.000 0.615 CB 1.398 14 residues pruned to eliminate duplicates Z: 45 36.180 2.009 0.642 0.695 0.977 0.636 CB 1.415 45 residues pruned to eliminate duplicates Z: 59 43.659 2.023 0.739 0.705 0.948 0.724 CB 1.426 59 residues pruned to eliminate duplicates Z: 62 42.081 1.970 0.665 0.690 0.984 0.639 CB 1.403 62 residues pruned to eliminate duplicates Z: 14 17.018 1.823 0.698 0.684 0.923 0.769 CB 1.395 14 residues pruned to eliminate duplicates Z: 14 19.235 1.782 0.776 0.688 1.000 0.692 CB 1.419 14 residues pruned to eliminate duplicates Z: 14 12.991 1.772 0.524 0.760 1.000 0.615 CB 1.059 14 residues pruned to eliminate duplicates Z: 17 13.954 1.827 0.683 0.702 0.875 0.688 CB 1.079 17 residues pruned to eliminate duplicates Z: 16 16.411 1.805 0.671 0.698 1.000 0.667 CB 1.172 16 residues pruned to eliminate duplicates Z: 17 15.278 1.809 0.645 0.746 1.000 0.750 CB 1.030 17 residues pruned to eliminate duplicates Z: 17 17.603 1.813 0.693 0.793 1.000 0.938 CB 1.109 17 residues pruned to eliminate duplicates Z: 7 4.745 1.609 0.679 0.412 0.667 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 17 18.602 1.822 0.776 0.762 1.000 0.750 CB 1.139 17 residues pruned to eliminate duplicates Z: 24 19.665 1.873 0.609 0.681 0.957 0.783 CB 1.205 24 residues pruned to eliminate duplicates Z: 15 19.992 1.941 0.812 0.867 1.000 0.786 CB 1.111 15 residues pruned to eliminate duplicates Z: 23 17.801 1.909 0.739 0.731 0.955 0.773 CB 0.973 23 residues pruned to eliminate duplicates Z: 24 17.420 1.885 0.499 0.713 1.000 0.696 CB 1.060 22 residues pruned to eliminate duplicates Z: 15 17.870 1.929 0.566 0.872 1.000 0.786 CB 1.152 15 residues pruned to eliminate duplicates Z: 22 19.743 1.910 0.671 0.760 0.952 0.810 CB 1.125 22 residues pruned to eliminate duplicates Z: 16 18.558 1.914 0.631 0.894 1.000 0.800 CB 1.101 16 residues pruned to eliminate duplicates Z: 25 17.812 1.863 0.471 0.662 0.958 0.750 CB 1.191 26 residues pruned to eliminate duplicates Z: 15 18.762 1.945 0.520 0.920 1.000 0.929 CB 1.194 15 residues pruned to eliminate duplicates Z: 23 18.628 1.906 0.560 0.716 0.909 0.773 CB 1.207 23 residues pruned to eliminate duplicates Z: 23 18.673 1.893 0.539 0.720 1.000 0.864 CB 1.120 23 residues pruned to eliminate duplicates Z: 26 17.951 1.910 0.431 0.653 0.920 0.720 CB 1.238 26 residues pruned to eliminate duplicates Z: 35 33.686 1.913 0.770 0.793 0.971 0.735 CB 1.359 55 residues pruned to eliminate duplicates Z: 19 18.390 1.876 0.615 0.771 0.944 0.611 CB 1.192 19 residues pruned to eliminate duplicates Z: 14 12.404 1.920 0.402 0.607 0.923 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 39 30.843 1.906 0.738 0.731 1.000 0.816 CB 1.227 39 residues pruned to eliminate duplicates Z: 41 32.581 1.882 0.833 0.695 0.975 0.775 CB 1.282 41 residues pruned to eliminate duplicates Z: 34 37.603 1.947 0.883 0.799 1.000 0.758 CB 1.375 35 residues pruned to eliminate duplicates Z: 18 27.843 1.893 0.874 0.911 1.000 0.765 CB 1.349 18 residues pruned to eliminate duplicates Z: 41 35.887 1.891 0.905 0.742 1.000 0.750 CB 1.269 41 residues pruned to eliminate duplicates Z: 38 27.748 1.894 0.659 0.755 0.973 0.811 CB 1.189 38 residues pruned to eliminate duplicates Z: 16 19.293 1.832 0.747 0.794 0.933 0.533 CB 1.288 16 residues pruned to eliminate duplicates Z: 15 26.103 1.977 0.662 0.890 1.000 0.857 CB 1.527 15 residues pruned to eliminate duplicates Z: 39 29.158 1.903 0.615 0.705 0.947 0.711 CB 1.348 40 residues pruned to eliminate duplicates Z: 17 25.325 1.900 0.623 0.903 1.000 0.875 CB 1.464 17 residues pruned to eliminate duplicates Z: 14 23.856 1.973 0.494 0.893 1.000 1.000 CB 1.611 14 residues pruned to eliminate duplicates Z: 15 22.316 1.964 0.424 0.883 1.000 0.714 CB 1.543 15 residues pruned to eliminate duplicates Z: 14 24.112 1.965 0.597 0.878 1.000 0.846 CB 1.547 14 residues pruned to eliminate duplicates Z: 17 24.761 1.882 0.686 0.818 1.000 0.750 CB 1.480 17 residues pruned to eliminate duplicates Z: 16 25.703 1.935 0.633 0.834 1.000 0.733 CB 1.574 16 residues pruned to eliminate duplicates Z: 16 18.769 1.928 0.437 0.824 1.000 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 26 21.743 1.843 0.686 0.609 0.880 0.600 CB 1.434 26 residues pruned to eliminate duplicates Z: 14 16.385 1.759 0.583 0.767 1.000 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 35 31.509 1.906 0.638 0.711 0.971 0.618 CB 1.473 46 residues pruned to eliminate duplicates Z: 12 19.471 1.867 0.738 0.908 1.000 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 11 18.993 1.962 0.758 0.796 1.000 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 21.132 1.963 0.866 0.814 1.000 0.778 CB 1.463 11 residues pruned to eliminate duplicates Z: 12 21.272 1.905 1.070 0.882 0.909 0.455 CB 1.295 12 residues pruned to eliminate duplicates Z: 11 16.292 1.840 1.158 0.807 0.800 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 19 14.602 1.725 0.821 0.602 0.833 0.667 CB 1.192 19 residues pruned to eliminate duplicates Z: 12 19.255 1.856 1.149 0.671 0.909 0.636 CB 1.367 12 residues pruned to eliminate duplicates Z: 11 15.426 1.828 1.063 0.730 0.800 0.400 CB 1.314 11 residues pruned to eliminate duplicates Z: 25 19.207 1.783 0.684 0.593 0.917 0.625 CB 1.303 30 residues pruned to eliminate duplicates Z: 10 20.147 2.027 0.703 0.873 1.000 0.556 CB 1.417 10 residues pruned to eliminate duplicates Z: 18 17.431 1.881 0.655 0.638 1.000 0.647 CB 1.193 18 residues pruned to eliminate duplicates Z: 17 13.298 1.789 0.763 0.654 0.938 0.625 CB 0.975 17 residues pruned to eliminate duplicates Z: 22 16.294 1.757 0.609 0.539 0.905 0.524 CB 1.338 22 residues pruned to eliminate duplicates Z: 28 19.423 1.789 0.654 0.621 0.926 0.630 CB 1.217 28 residues pruned to eliminate duplicates Z: 10 21.681 1.926 0.926 0.871 1.000 0.111 CB 1.421 10 residues pruned to eliminate duplicates Z: 16 16.268 1.845 0.920 0.562 0.867 0.533 CB 1.289 16 residues pruned to eliminate duplicates Z: 22 15.679 1.681 0.757 0.570 0.952 0.619 CB 1.137 19 residues pruned to eliminate duplicates Z: 12 15.491 1.875 0.945 0.707 0.909 0.455 CB 1.167 12 residues pruned to eliminate duplicates Z: 19 13.594 1.740 0.680 0.548 0.889 0.778 CB 1.176 18 residues pruned to eliminate duplicates Z: 11 10.511 1.637 0.464 0.696 0.900 0.500 CA 1.288 9 residues pruned to eliminate duplicates Z: 10 10.513 1.743 0.619 0.701 0.778 0.333 CA 1.330 10 residues pruned to eliminate duplicates Z: 11 12.620 1.761 0.628 0.701 0.800 0.400 CB 1.449 11 residues pruned to eliminate duplicates Z: 9 12.131 1.773 0.545 0.755 1.000 0.750 CA 1.248 11 residues pruned to eliminate duplicates Z: 8 13.209 1.783 0.634 0.889 1.000 1.000 CA 1.234 9 residues pruned to eliminate duplicates Z: 9 14.670 1.728 0.648 0.886 1.000 0.875 CA 1.314 9 residues pruned to eliminate duplicates Z: 9 12.306 1.818 0.655 0.721 0.875 0.625 CA 1.353 7 residues pruned to eliminate duplicates Z: 11 11.350 1.731 0.202 0.751 1.000 0.600 CA 1.378 11 residues pruned to eliminate duplicates Z: 11 12.757 1.719 0.331 0.776 1.000 0.700 CA 1.382 11 residues pruned to eliminate duplicates Z: 12 10.512 1.710 0.433 0.614 0.818 0.636 CB 1.419 10 residues pruned to eliminate duplicates Z: 12 12.344 1.768 0.359 0.797 0.909 0.545 CB 1.315 13 residues pruned to eliminate duplicates Z: 12 10.867 1.834 0.597 0.617 0.818 0.455 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 8.389 1.808 0.549 0.767 0.778 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 16 14.556 1.840 0.468 0.692 0.867 0.600 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 9.168 1.789 0.667 0.768 0.909 0.455 CB 0.804 12 residues pruned to eliminate duplicates Z: 17 11.973 1.737 0.522 0.654 0.938 0.625 CB 1.046 17 residues pruned to eliminate duplicates Z: 15 14.669 1.863 0.441 0.764 0.929 0.500 CB 1.244 15 residues pruned to eliminate duplicates Z: 17 15.566 1.823 0.553 0.703 0.938 0.625 CB 1.219 17 residues pruned to eliminate duplicates Z: 49 24.908 1.887 0.629 0.518 0.917 0.500 CB 1.254 52 residues pruned to eliminate duplicates Z: 14 15.301 1.870 0.519 0.853 1.000 0.769 CB 1.104 14 residues pruned to eliminate duplicates Z: 16 16.462 1.884 0.879 0.748 0.867 0.533 CB 1.111 16 residues pruned to eliminate duplicates Z: 50 25.490 1.887 0.742 0.537 0.898 0.531 CB 1.190 53 residues pruned to eliminate duplicates Z: 12 14.659 1.822 0.828 0.833 0.909 0.545 CB 1.094 12 residues pruned to eliminate duplicates Z: 45 25.413 1.928 0.764 0.543 0.886 0.545 CB 1.218 44 residues pruned to eliminate duplicates Z: 14 12.530 1.801 0.693 0.876 0.923 0.538 CB 0.898 14 residues pruned to eliminate duplicates Z: 48 24.859 1.906 0.643 0.570 0.872 0.660 CB 1.240 48 residues pruned to eliminate duplicates Z: 30 16.816 1.954 0.549 0.439 0.828 0.552 CB 1.327 30 residues pruned to eliminate duplicates Z: 35 20.170 1.950 0.793 0.446 0.824 0.559 CB 1.269 35 residues pruned to eliminate duplicates Z: 42 23.806 1.954 0.673 0.595 0.829 0.683 CB 1.253 42 residues pruned to eliminate duplicates Z: 33 16.754 1.948 0.477 0.444 0.844 0.531 CB 1.292 33 residues pruned to eliminate duplicates Z: 44 21.203 1.900 0.628 0.438 0.860 0.535 CB 1.295 44 residues pruned to eliminate duplicates Z: 38 16.513 1.894 0.671 0.398 0.811 0.541 CB 1.177 38 residues pruned to eliminate duplicates Z: 36 21.641 1.926 0.717 0.477 0.857 0.629 CB 1.320 36 residues pruned to eliminate duplicates Z: 58 24.705 1.854 0.672 0.500 0.877 0.439 CB 1.204 58 residues pruned to eliminate duplicates Z: 28 19.407 2.053 0.683 0.468 0.852 0.667 CB 1.311 28 residues pruned to eliminate duplicates Z: 32 20.792 1.986 0.762 0.472 0.871 0.613 CB 1.260 32 residues pruned to eliminate duplicates Z: 34 19.868 1.917 0.716 0.423 0.939 0.576 CB 1.212 34 residues pruned to eliminate duplicates Z: 28 19.387 2.024 0.639 0.449 0.889 0.593 CB 1.333 28 residues pruned to eliminate duplicates Z: 28 19.731 2.010 0.760 0.449 0.889 0.556 CB 1.272 28 residues pruned to eliminate duplicates Z: 48 26.630 1.937 0.645 0.561 0.894 0.553 CB 1.285 48 residues pruned to eliminate duplicates Z: 11 14.500 1.905 0.704 0.693 1.000 0.700 CB 1.184 11 residues pruned to eliminate duplicates Z: 28 17.966 1.996 0.494 0.449 0.889 0.519 CB 1.374 28 residues pruned to eliminate duplicates Z: 45 22.709 1.911 0.694 0.542 0.818 0.545 CB 1.240 45 residues pruned to eliminate duplicates Z: 30 17.369 1.946 0.615 0.431 0.828 0.517 CB 1.332 30 residues pruned to eliminate duplicates Z: 30 17.599 1.954 0.658 0.427 0.862 0.552 CB 1.263 30 residues pruned to eliminate duplicates Z: 42 23.278 1.966 0.634 0.579 0.854 0.610 CB 1.228 42 residues pruned to eliminate duplicates Z: 47 26.887 1.919 0.738 0.547 0.891 0.457 CB 1.274 47 residues pruned to eliminate duplicates Z: 7 15.312 1.983 0.754 0.866 1.000 1.000 CB 1.316 7 residues pruned to eliminate duplicates Z: 37 20.307 1.916 0.684 0.493 0.833 0.500 CB 1.267 37 residues pruned to eliminate duplicates Z: 14 16.546 2.101 0.576 0.732 0.846 0.769 CB 1.330 14 residues pruned to eliminate duplicates Z: 13 16.620 2.120 0.345 0.779 1.000 0.750 CB 1.315 13 residues pruned to eliminate duplicates Z: 11 21.292 2.198 0.567 0.806 1.000 1.000 CB 1.497 11 residues pruned to eliminate duplicates Z: 23 19.059 1.887 0.635 0.643 0.818 0.636 CB 1.409 23 residues pruned to eliminate duplicates Z: 17 22.135 2.072 0.491 0.816 0.938 0.750 CB 1.451 17 residues pruned to eliminate duplicates Z: 17 29.473 2.040 0.743 0.877 1.000 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 21 19.318 1.930 0.574 0.747 0.950 0.650 CB 1.201 21 residues pruned to eliminate duplicates Z: 20 26.067 1.929 0.769 0.757 1.000 0.632 CB 1.394 20 residues pruned to eliminate duplicates Z: 16 30.419 2.097 0.904 0.849 1.000 0.867 CB 1.458 16 residues pruned to eliminate duplicates Z: 19 25.945 1.975 0.792 0.833 0.944 0.722 CB 1.373 19 residues pruned to eliminate duplicates Z: 20 24.216 2.018 0.641 0.812 0.947 0.737 CB 1.350 20 residues pruned to eliminate duplicates Z: 36 25.885 1.917 0.546 0.796 0.886 0.686 CB 1.286 36 residues pruned to eliminate duplicates Z: 18 25.178 2.036 0.813 0.873 0.824 0.647 CB 1.462 18 residues pruned to eliminate duplicates Z: 23 27.646 1.931 0.707 0.889 1.000 0.727 CB 1.287 23 residues pruned to eliminate duplicates Z: 36 32.809 1.932 0.680 0.816 0.943 0.714 CB 1.377 36 residues pruned to eliminate duplicates Z: 22 25.362 2.012 0.718 0.836 0.905 0.762 CB 1.325 22 residues pruned to eliminate duplicates Z: 25 23.745 1.911 0.771 0.797 0.875 0.625 CB 1.262 25 residues pruned to eliminate duplicates Z: 33 27.237 1.902 0.614 0.768 0.938 0.688 CB 1.319 33 residues pruned to eliminate duplicates Z: 27 27.722 1.879 0.821 0.780 0.923 0.769 CB 1.345 27 residues pruned to eliminate duplicates Z: 36 30.948 1.897 0.725 0.784 0.943 0.771 CB 1.320 36 residues pruned to eliminate duplicates Z: 33 28.473 1.911 0.667 0.766 0.969 0.719 CB 1.288 33 residues pruned to eliminate duplicates Z: 29 22.430 1.796 0.659 0.765 0.964 0.571 CB 1.166 29 residues pruned to eliminate duplicates Z: 6 10.694 1.759 1.016 0.595 1.000 0.400 O 1.232 5 residues pruned to eliminate duplicates Z: 12 13.279 1.636 0.837 0.820 0.818 0.636 CB 1.233 12 residues pruned to eliminate duplicates Z: 12 14.000 1.682 0.785 0.690 1.000 0.727 CB 1.181 12 residues pruned to eliminate duplicates Z: 10 8.802 1.726 0.607 0.438 0.889 0.333 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 12.087 1.656 0.845 0.868 0.875 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 7.356 1.690 0.612 0.637 0.778 0.333 CB 1.018 10 residues pruned to eliminate duplicates Z: 11 7.303 1.670 0.708 0.628 0.800 0.300 CB 0.898 11 residues pruned to eliminate duplicates Z: 16 10.084 1.725 0.449 0.558 0.800 0.267 CB 1.231 11 residues pruned to eliminate duplicates Z: 10 8.004 1.487 0.821 0.816 0.667 0.333 N 1.124 10 residues pruned to eliminate duplicates Z: 13 9.905 1.565 0.671 0.723 0.917 0.500 CB 0.976 13 residues pruned to eliminate duplicates Z: 12 7.007 1.637 0.549 0.379 0.818 0.727 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 13.636 1.894 0.868 0.880 0.857 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 6 12.719 1.955 0.620 0.789 1.000 0.400 N 1.393 6 residues pruned to eliminate duplicates Z: 8 13.622 1.795 0.735 0.815 1.000 0.571 CB 1.257 7 residues pruned to eliminate duplicates Z: 9 13.882 1.898 0.547 0.758 0.875 0.625 CB 1.519 10 residues pruned to eliminate duplicates Z: 14 12.766 1.927 0.499 0.660 0.769 0.308 CB 1.374 10 residues pruned to eliminate duplicates Z: 16 13.390 1.803 0.558 0.704 0.933 0.600 CB 1.095 15 residues pruned to eliminate duplicates Z: 7 9.057 1.641 0.604 0.613 1.000 0.167 CB 1.262 7 residues pruned to eliminate duplicates Z: 32 16.311 1.870 0.563 0.407 0.903 0.419 CB 1.224 25 residues pruned to eliminate duplicates Z: 14 14.399 1.547 0.826 0.710 0.923 0.385 O 1.266 14 residues pruned to eliminate duplicates Z: 26 18.161 1.980 0.716 0.455 0.880 0.440 CB 1.272 27 residues pruned to eliminate duplicates Z: 9 10.600 1.850 0.817 0.558 1.000 0.375 CB 1.054 9 residues pruned to eliminate duplicates Z: 19 13.167 1.941 0.527 0.443 0.889 0.389 CB 1.250 19 residues pruned to eliminate duplicates Z: 6 4.708 1.982 0.543 0.235 0.800 0.200 CB 1.172 6 residues pruned to eliminate duplicates Z: 20 13.524 1.955 0.602 0.420 0.789 0.526 CB 1.364 20 residues pruned to eliminate duplicates Z: 22 15.867 1.884 0.573 0.402 0.905 0.619 CB 1.432 17 residues pruned to eliminate duplicates Z: 6 3.094 1.651 0.494 0.389 0.800 0.200 CA 0.789 7 residues pruned to eliminate duplicates Z: 6 2.238 1.343 1.189 0.341 0.600 0.400 CB 0.675 Z: 15 11.680 1.756 0.211 0.723 1.000 0.857 CB 1.200 15 residues pruned to eliminate duplicates Z: 10 5.695 1.869 0.372 0.267 0.778 0.444 CB 1.240 10 residues pruned to eliminate duplicates Z: 11 12.957 1.736 0.370 0.873 1.000 0.900 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 11.315 1.727 0.291 0.756 0.909 0.909 CB 1.341 12 residues pruned to eliminate duplicates Z: 13 13.144 1.787 0.328 0.777 0.917 0.583 CB 1.366 13 residues pruned to eliminate duplicates Z: 13 13.274 1.726 0.370 0.824 0.917 0.750 CB 1.335 13 residues pruned to eliminate duplicates Z: 17 15.417 1.743 0.394 0.893 1.000 0.625 CB 1.139 13 residues pruned to eliminate duplicates Z: 12 17.745 1.848 0.433 0.881 1.000 0.727 CB 1.463 12 residues pruned to eliminate duplicates Z: 13 16.031 1.828 0.335 0.883 1.000 0.750 CB 1.372 17 residues pruned to eliminate duplicates Z: 13 14.620 1.808 0.261 0.909 1.000 1.000 CB 1.315 13 residues pruned to eliminate duplicates Z: 14 11.233 1.758 0.280 0.840 0.846 0.615 CB 1.221 14 residues pruned to eliminate duplicates Z: 6 7.270 1.602 0.464 0.856 0.800 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 13 15.992 1.831 0.427 0.882 1.000 0.667 CB 1.278 13 residues pruned to eliminate duplicates Z: 16 15.448 1.771 0.424 0.874 1.000 0.600 CB 1.151 14 residues pruned to eliminate duplicates Z: 16 22.092 1.826 0.418 0.925 1.000 0.933 CB 1.546 16 residues pruned to eliminate duplicates Z: 19 18.581 1.932 0.404 0.709 1.000 0.778 CB 1.335 19 residues pruned to eliminate duplicates Z: 25 15.733 1.774 0.418 0.593 0.875 0.667 CB 1.335 25 residues pruned to eliminate duplicates Z: 19 19.449 1.904 0.446 0.706 0.944 0.778 CB 1.462 19 residues pruned to eliminate duplicates Z: 19 22.831 1.946 0.535 0.753 1.000 0.611 CB 1.437 19 residues pruned to eliminate duplicates Z: 22 23.484 1.836 0.574 0.695 1.000 0.714 N 1.485 22 residues pruned to eliminate duplicates Z: 21 18.737 1.863 0.476 0.661 0.950 0.650 CB 1.382 21 residues pruned to eliminate duplicates Z: 19 20.557 1.912 0.531 0.696 0.944 0.778 CB 1.464 19 residues pruned to eliminate duplicates Z: 20 21.784 1.933 0.583 0.714 0.947 0.684 CB 1.420 20 residues pruned to eliminate duplicates Z: 19 21.163 1.912 0.619 0.680 0.944 0.611 CB 1.446 19 residues pruned to eliminate duplicates Z: 25 16.780 1.800 0.550 0.565 0.917 0.458 CB 1.257 25 residues pruned to eliminate duplicates Z: 32 19.339 1.798 0.498 0.620 0.903 0.387 CB 1.275 32 residues pruned to eliminate duplicates Z: 20 19.628 1.865 0.469 0.664 0.947 0.737 CB 1.490 20 residues pruned to eliminate duplicates Z: 20 19.410 1.935 0.583 0.653 0.895 0.632 CB 1.409 20 residues pruned to eliminate duplicates Z: 18 23.215 1.967 0.538 0.730 1.000 0.588 CB 1.513 18 residues pruned to eliminate duplicates Z: 17 21.061 1.939 0.870 0.715 1.000 0.438 CB 1.195 17 residues pruned to eliminate duplicates Z: 33 31.107 1.965 0.646 0.767 0.969 0.594 CB 1.386 32 residues pruned to eliminate duplicates Z: 7 9.358 1.882 0.637 0.540 1.000 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 27 26.239 1.885 0.661 0.701 1.000 0.500 CB 1.368 27 residues pruned to eliminate duplicates Z: 30 24.950 1.845 0.696 0.648 0.966 0.517 CB 1.337 31 residues pruned to eliminate duplicates Z: 19 26.189 1.964 0.774 0.912 0.944 0.889 CB 1.329 19 residues pruned to eliminate duplicates Z: 35 37.397 1.981 0.779 0.805 1.000 0.647 CB 1.395 35 residues pruned to eliminate duplicates Z: 36 39.773 1.987 0.794 0.795 1.000 0.743 CB 1.457 36 residues pruned to eliminate duplicates Z: 38 35.465 1.927 0.788 0.765 1.000 0.649 CB 1.337 38 residues pruned to eliminate duplicates Z: 35 38.957 1.991 0.805 0.809 0.971 0.794 CB 1.464 35 residues pruned to eliminate duplicates Z: 17 33.080 2.012 0.831 0.912 1.000 0.750 CB 1.590 17 residues pruned to eliminate duplicates Z: 33 35.117 2.006 0.792 0.766 0.969 0.594 CB 1.409 33 residues pruned to eliminate duplicates Z: 34 35.371 1.970 0.686 0.773 1.000 0.727 CB 1.457 34 residues pruned to eliminate duplicates Z: 34 41.786 1.955 0.972 0.803 1.000 0.758 CB 1.448 34 residues pruned to eliminate duplicates Z: 35 39.205 1.986 0.906 0.790 0.941 0.647 CB 1.463 35 residues pruned to eliminate duplicates Z: 34 36.906 2.011 0.805 0.764 0.970 0.667 CB 1.444 34 residues pruned to eliminate duplicates Z: 35 38.673 1.986 0.915 0.785 0.941 0.559 CB 1.443 35 residues pruned to eliminate duplicates Z: 37 35.522 1.938 0.800 0.792 0.972 0.639 CB 1.351 37 residues pruned to eliminate duplicates Z: 36 38.509 1.947 0.921 0.778 1.000 0.571 CB 1.362 36 residues pruned to eliminate duplicates Z: 36 36.734 1.957 0.852 0.809 0.943 0.657 CB 1.389 36 residues pruned to eliminate duplicates Z: 17 22.305 1.978 0.633 0.764 0.938 0.812 CB 1.456 17 residues pruned to eliminate duplicates Z: 15 24.693 2.058 0.574 0.794 1.000 0.929 CB 1.575 15 residues pruned to eliminate duplicates Z: 14 23.522 2.137 0.498 0.849 1.000 0.846 CB 1.511 15 residues pruned to eliminate duplicates Z: 19 27.376 1.832 0.703 0.893 1.000 0.778 CB 1.485 19 residues pruned to eliminate duplicates Z: 15 27.286 2.029 0.589 0.923 1.000 0.929 CB 1.589 15 residues pruned to eliminate duplicates Z: 16 18.704 2.014 0.708 0.773 0.867 0.733 CB 1.273 16 residues pruned to eliminate duplicates Z: 15 25.348 2.074 0.631 0.792 1.000 0.786 CB 1.550 15 residues pruned to eliminate duplicates Z: 15 22.081 2.049 0.625 0.787 0.929 0.714 CB 1.483 15 residues pruned to eliminate duplicates Z: 19 18.342 1.951 0.626 0.659 0.944 0.611 CB 1.245 19 residues pruned to eliminate duplicates Z: 17 20.878 2.002 0.616 0.742 1.000 0.625 CB 1.300 17 residues pruned to eliminate duplicates Z: 16 24.332 2.066 0.825 0.796 0.933 0.667 CB 1.378 16 residues pruned to eliminate duplicates Z: 15 24.462 2.095 0.786 0.849 0.929 0.714 CB 1.395 15 residues pruned to eliminate duplicates Z: 17 23.135 1.886 0.897 0.779 0.938 0.625 CB 1.348 17 residues pruned to eliminate duplicates Z: 10 4.319 1.526 0.044 0.444 0.889 0.556 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 6.127 1.609 -0.031 0.821 0.857 0.714 N 1.313 8 residues pruned to eliminate duplicates Z: 8 5.437 1.579 0.130 0.604 0.857 0.714 CB 1.217 10 residues pruned to eliminate duplicates Z: 7 9.991 1.618 0.364 0.840 1.000 0.833 CA 1.380 7 residues pruned to eliminate duplicates Z: 7 6.816 1.549 0.175 0.781 1.000 0.667 CA 1.194 7 residues pruned to eliminate duplicates Z: 9 5.051 1.477 -0.011 0.688 0.875 0.875 N 1.177 9 residues pruned to eliminate duplicates Z: 9 6.749 1.583 0.160 0.637 0.875 0.625 N 1.306 7 residues pruned to eliminate duplicates Z: 6 4.187 1.327 0.761 0.443 1.000 0.400 N 0.850 6 residues pruned to eliminate duplicates Z: 18 11.007 1.804 0.486 0.484 0.882 0.529 CB 1.147 18 residues pruned to eliminate duplicates Z: 16 5.794 1.796 0.276 0.182 0.733 0.400 CB 1.305 16 residues pruned to eliminate duplicates Z: 21 8.508 1.677 0.370 0.449 0.750 0.550 CB 1.163 21 residues pruned to eliminate duplicates Z: 15 7.265 1.774 0.435 0.382 0.714 0.571 CB 1.211 15 residues pruned to eliminate duplicates Z: 14 4.807 1.783 0.223 0.236 0.769 0.538 CB 1.080 14 residues pruned to eliminate duplicates Z: 17 11.223 1.771 0.650 0.519 0.812 0.688 CB 1.160 18 residues pruned to eliminate duplicates Z: 9 7.556 1.513 0.155 0.764 1.000 0.500 CB 1.209 8 residues pruned to eliminate duplicates Z: 8 6.292 1.521 0.215 0.771 1.000 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 18 9.448 1.727 0.370 0.451 0.882 0.588 CB 1.154 18 residues pruned to eliminate duplicates Z: 17 10.926 1.607 0.572 0.725 0.875 0.750 CB 1.009 17 residues pruned to eliminate duplicates Z: 46 35.608 1.976 0.765 0.681 0.978 0.556 CB 1.317 46 residues pruned to eliminate duplicates Z: 49 37.345 1.952 0.640 0.703 0.979 0.750 CB 1.430 63 residues pruned to eliminate duplicates Z: 14 14.046 1.703 0.689 0.815 0.923 0.769 CB 1.115 Z: 15 12.382 1.698 0.632 0.752 0.929 0.500 CB 1.028 14 residues pruned to eliminate duplicates Z: 14 13.558 1.693 0.645 0.807 0.923 0.692 CB 1.120 15 residues pruned to eliminate duplicates Z: 14 16.406 1.716 0.603 0.893 1.000 0.769 CB 1.187 13 residues pruned to eliminate duplicates Z: 14 13.075 1.706 0.576 0.806 0.846 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 51 33.568 1.926 0.637 0.684 0.960 0.700 CB 1.326 51 residues pruned to eliminate duplicates Z: 24 13.785 1.703 0.613 0.582 0.913 0.739 CB 1.060 21 residues pruned to eliminate duplicates Z: 15 16.730 1.717 0.708 0.869 0.929 0.714 CB 1.199 15 residues pruned to eliminate duplicates 421 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 64 D: 6 E: 17 F: 33 G: 34 H: 33 I: 51 J: 12 K: 11 L: 27 M: 6 N: 8 O: 35 P: 14 Q: 10 R: 18 S: 28 CC for partial structure against native data = 40.51 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.299, Contrast = 0.503, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.681, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.702, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.706, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.775 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.36 - 4.24 - 3.69 - 3.35 - 3.10 - 2.92 - 2.77 - 2.65 - 2.54 - 2.46 0.705 0.740 0.748 0.729 0.707 0.685 0.662 0.634 0.530 0.486 0.826 0.859 0.868 0.859 0.850 0.834 0.805 0.763 0.663 0.600 N 2540 2529 2559 2527 2605 2474 2571 2492 2718 2287 Estimated mean FOM = 0.664 Pseudo-free CC = 68.24 % Best trace (cycle 4 with CC 40.51%) was saved as ./2ffj-2.5-parrot-noncs/2ffj-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.8 - FFTs and peak-searches 10.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 487.5 - Tripeptide search 3491.8 - Chain tracing 0.0 - NCS analysis 18.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:26:34 Total time: 4011.61 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 67.2 Used memory is bytes: 4929632