null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:11:37 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: ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.ins Phases from ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.phi Native data from ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.hkl Listing output to ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.lst Phases output to ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.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 61 Allowed origin shift code: 8 40364 Reflections read from file ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.phi 40364 Reflections read from file ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.hkl 40364 Unique data, highest resolution = 2.010 Angstroms Anisotropic scaling: intensities multiplied by -0.000056h^2 -0.000056k^2 +0.000269l^2 +0.000000kl +0.000000hl -0.000056hk 505 Reflections with d > 2.210 and 0 in range 2.210 > d > 2.010 added Density sharpening factor set to 0.73 Fourier grid = 256 x 256 x 19 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.564 ** -f missing ?? ** = 0.300, Contrast = 0.222, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.255, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.390, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.496, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.722, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2232 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 23.048 1.996 0.727 0.813 0.933 0.800 CB 1.410 B: 8 27.083 2.294 1.118 0.854 1.000 0.714 CA 1.557 C: 8 27.617 2.308 1.007 0.859 1.000 0.571 CB 1.659 8 residues pruned to eliminate duplicates D: 9 12.515 1.969 1.110 0.566 0.875 0.500 CB 1.142 E: 10 14.075 1.821 0.697 0.836 0.889 0.778 CB 1.278 F: 10 9.654 1.613 0.515 0.764 0.889 0.778 CB 1.172 G: 10 13.435 2.030 0.665 0.752 0.667 0.556 CB 1.587 H: 7 25.723 2.241 1.022 0.819 1.000 0.500 CA 1.757 I: 12 33.364 2.195 1.217 0.841 1.000 0.636 CB 1.542 J: 13 19.367 1.987 0.793 0.856 0.917 0.833 CB 1.262 K: 13 24.292 1.987 0.971 0.881 1.000 0.917 CB 1.296 13 residues pruned to eliminate duplicates L: 9 14.355 2.041 0.619 0.727 0.875 0.500 CB 1.431 9 residues pruned to eliminate duplicates M: 9 8.830 1.785 0.374 0.664 0.875 0.625 CB 1.250 8 residues pruned to eliminate duplicates N: 13 24.716 2.073 0.909 0.835 1.000 0.417 CB 1.351 13 residues pruned to eliminate duplicates O: 8 14.353 2.184 0.604 0.786 1.000 0.571 CA 1.205 8 residues pruned to eliminate duplicates P: 9 22.702 2.147 1.088 0.851 1.000 0.625 CA 1.326 8 residues pruned to eliminate duplicates Q: 19 21.504 2.159 0.570 0.852 0.944 0.611 CB 1.171 R: 10 20.525 2.254 0.605 0.863 1.000 0.778 CB 1.388 10 residues pruned to eliminate duplicates S: 13 17.982 2.007 0.549 0.788 0.917 0.583 CB 1.414 T: 14 24.360 2.084 1.062 0.735 0.846 0.615 CB 1.504 14 residues pruned to eliminate duplicates U: 10 15.381 1.883 0.513 0.883 1.000 0.889 CB 1.302 V: 19 18.161 2.111 0.480 0.874 0.889 0.722 CB 1.122 18 residues pruned to eliminate duplicates W: 9 29.257 2.150 1.236 0.873 1.000 0.750 CA 1.567 8 residues pruned to eliminate duplicates X: 13 19.340 1.850 0.946 0.762 1.000 0.583 CA 1.229 Y: 18 25.918 2.201 0.986 0.898 0.941 0.647 CB 1.093 18 residues pruned to eliminate duplicates Z: 15 11.599 1.915 0.808 0.562 0.929 0.643 CB 0.908 Z: 11 11.103 1.954 0.371 0.755 0.900 0.500 CB 1.160 Z: 12 12.457 2.006 0.011 0.912 1.000 0.909 CB 1.312 Z: 18 27.760 2.121 0.595 0.906 0.941 0.706 CB 1.505 12 residues pruned to eliminate duplicates Z: 10 6.190 1.567 0.223 0.773 0.778 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 22 21.458 1.966 0.574 0.790 0.905 0.381 CB 1.296 22 residues pruned to eliminate duplicates Z: 12 8.173 1.731 0.493 0.617 0.636 0.364 CB 1.341 12 residues pruned to eliminate duplicates Z: 11 16.546 1.894 0.539 0.771 0.900 0.800 CB 1.569 10 residues pruned to eliminate duplicates Z: 8 26.023 2.307 1.163 0.805 0.857 0.857 CB 1.761 8 residues pruned to eliminate duplicates Z: 14 17.911 2.080 0.732 0.748 0.769 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 49 31.203 2.070 0.682 0.531 0.875 0.500 CB 1.434 35 residues pruned to eliminate duplicates Z: 14 21.976 2.057 1.029 0.666 0.846 0.538 CB 1.481 14 residues pruned to eliminate duplicates Z: 12 14.587 1.923 0.386 0.769 0.909 0.545 CA 1.430 12 residues pruned to eliminate duplicates Z: 21 16.033 1.890 0.344 0.806 0.950 0.750 CB 1.137 27 residues pruned to eliminate duplicates Z: 13 26.095 2.123 1.023 0.703 0.917 0.583 CB 1.591 13 residues pruned to eliminate duplicates Z: 12 17.762 1.878 0.873 0.799 1.000 0.455 CA 1.172 13 residues pruned to eliminate duplicates Z: 39 29.693 2.070 0.598 0.542 0.842 0.632 CB 1.658 21 residues pruned to eliminate duplicates Z: 15 21.731 1.934 0.798 0.692 0.929 0.643 CB 1.508 15 residues pruned to eliminate duplicates Z: 14 30.124 2.057 1.043 0.818 1.000 0.462 CB 1.508 12 residues pruned to eliminate duplicates Z: 21 22.082 1.928 0.484 0.851 0.900 0.650 CB 1.420 21 residues pruned to eliminate duplicates Z: 12 21.419 1.961 1.003 0.793 1.000 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 12 18.539 1.974 0.820 0.819 0.909 0.909 CB 1.298 12 residues pruned to eliminate duplicates Z: 10 15.946 1.922 0.439 0.902 1.000 0.889 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 14.706 1.878 0.401 0.863 1.000 0.889 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 16.821 2.099 0.470 0.754 0.900 0.500 CB 1.527 12 residues pruned to eliminate duplicates Z: 17 15.459 2.095 0.182 0.910 0.875 0.812 CB 1.265 17 residues pruned to eliminate duplicates Z: 10 12.534 2.058 0.643 0.510 0.889 0.667 CB 1.376 Z: 9 20.665 2.000 0.968 0.867 0.750 0.750 CA 1.810 9 residues pruned to eliminate duplicates Z: 16 14.756 2.118 0.531 0.492 0.867 0.533 CB 1.368 8 residues pruned to eliminate duplicates Z: 12 17.563 1.914 0.726 0.767 1.000 0.364 CA 1.265 12 residues pruned to eliminate duplicates Z: 10 26.658 2.290 1.356 0.841 0.889 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 13 19.442 1.910 1.026 0.811 1.000 0.917 CB 1.107 13 residues pruned to eliminate duplicates Z: 13 19.850 2.072 0.518 0.812 1.000 0.833 CB 1.389 13 residues pruned to eliminate duplicates Z: 18 16.141 1.977 0.740 0.515 0.882 0.588 CB 1.271 17 residues pruned to eliminate duplicates Z: 8 32.892 2.227 1.229 0.884 1.000 0.857 CA 1.809 8 residues pruned to eliminate duplicates Z: 16 27.986 2.116 0.633 0.883 1.000 0.467 CB 1.513 16 residues pruned to eliminate duplicates Z: 9 12.233 2.057 0.126 0.865 0.875 0.375 CB 1.564 9 residues pruned to eliminate duplicates Z: 13 18.270 2.099 0.434 0.787 1.000 0.583 CB 1.362 13 residues pruned to eliminate duplicates Z: 7 9.419 1.892 0.245 0.829 0.833 0.500 CA 1.474 Z: 7 13.181 2.003 0.910 0.708 1.000 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 16 10.135 1.849 0.603 0.459 0.867 0.467 CB 1.063 Z: 36 35.332 2.098 0.817 0.588 0.886 0.629 CB 1.625 43 residues pruned to eliminate duplicates Z: 7 12.323 1.911 0.511 0.833 1.000 0.833 CB 1.307 7 residues pruned to eliminate duplicates Z: 18 23.135 2.063 0.703 0.852 0.941 0.412 CB 1.256 18 residues pruned to eliminate duplicates Z: 12 18.352 1.942 0.814 0.755 1.000 0.364 CB 1.252 12 residues pruned to eliminate duplicates Z: 42 24.686 2.008 0.702 0.498 0.927 0.732 CB 1.219 29 residues pruned to eliminate duplicates Z: 14 15.701 1.983 0.283 0.711 1.000 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 16 22.138 2.091 0.489 0.915 1.000 0.733 CB 1.297 16 residues pruned to eliminate duplicates Z: 13 18.058 1.890 0.682 0.850 0.917 0.750 CB 1.326 13 residues pruned to eliminate duplicates Z: 9 11.871 1.916 0.378 0.787 0.875 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 8 20.190 2.258 0.862 0.862 0.857 0.857 CA 1.555 8 residues pruned to eliminate duplicates Z: 16 17.103 1.843 0.682 0.733 0.867 0.600 CA 1.333 23 residues pruned to eliminate duplicates Z: 37 40.095 2.082 1.036 0.580 0.917 0.639 CB 1.592 49 residues pruned to eliminate duplicates Z: 8 18.870 2.106 0.773 0.811 1.000 0.571 CA 1.457 Z: 12 26.800 2.161 0.942 0.756 0.909 0.636 CB 1.686 12 residues pruned to eliminate duplicates Z: 16 19.140 2.115 0.280 0.914 1.000 0.733 CB 1.292 16 residues pruned to eliminate duplicates Z: 18 13.381 1.864 0.527 0.525 0.882 0.529 CB 1.260 11 residues pruned to eliminate duplicates Z: 8 2.659 1.810 0.456 0.236 0.571 0.429 CB 0.907 Z: 10 6.718 1.688 0.716 0.504 0.667 0.556 CA 1.154 Z: 9 14.839 2.193 0.625 0.855 0.750 0.250 CA 1.448 9 residues pruned to eliminate duplicates Z: 9 17.433 2.155 0.710 0.581 1.000 0.750 CB 1.548 10 residues pruned to eliminate duplicates Z: 34 17.668 1.942 0.658 0.460 0.848 0.667 CB 1.172 31 residues pruned to eliminate duplicates Z: 7 10.578 1.768 0.624 0.598 1.000 0.667 O 1.370 7 residues pruned to eliminate duplicates Z: 7 8.797 1.947 0.476 0.328 1.000 0.500 CA 1.508 6 residues pruned to eliminate duplicates Z: 12 20.035 1.932 0.662 0.839 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 42 26.528 2.029 0.739 0.523 0.976 0.659 CB 1.176 42 residues pruned to eliminate duplicates Z: 15 24.036 2.007 0.700 0.826 1.000 0.857 CB 1.420 15 residues pruned to eliminate duplicates Z: 19 22.441 2.077 0.830 0.869 0.889 0.722 CB 1.143 19 residues pruned to eliminate duplicates Z: 9 12.726 1.906 1.020 0.522 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 13 16.712 1.934 0.840 0.746 0.917 0.667 CB 1.187 13 residues pruned to eliminate duplicates Z: 12 14.541 2.014 0.473 0.832 0.909 0.909 CB 1.220 12 residues pruned to eliminate duplicates Z: 7 6.446 1.798 0.350 0.791 1.000 0.833 CB 0.839 Z: 17 23.236 2.141 0.374 0.873 0.875 0.438 CB 1.643 17 residues pruned to eliminate duplicates Z: 8 2.608 1.528 0.221 0.465 0.857 0.571 CB 0.639 5 residues pruned to eliminate duplicates Z: 13 26.022 2.140 1.155 0.695 0.917 0.417 CB 1.486 13 residues pruned to eliminate duplicates Z: 8 10.834 1.838 0.725 0.443 1.000 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 46 28.912 2.001 0.925 0.498 0.822 0.556 CB 1.363 46 residues pruned to eliminate duplicates Z: 17 17.234 1.920 0.949 0.521 0.812 0.375 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 23.273 1.907 0.970 0.711 1.000 0.500 CB 1.279 17 residues pruned to eliminate duplicates Z: 29 19.913 1.849 0.755 0.483 0.929 0.714 CB 1.271 13 residues pruned to eliminate duplicates Z: 13 16.367 1.833 0.667 0.768 1.000 0.583 CA 1.219 12 residues pruned to eliminate duplicates Z: 8 4.804 1.698 0.155 0.610 0.857 0.714 CB 0.972 Z: 12 18.549 2.042 0.780 0.874 0.909 0.636 CB 1.232 12 residues pruned to eliminate duplicates Z: 39 44.203 2.112 0.921 0.636 0.974 0.447 CB 1.598 40 residues pruned to eliminate duplicates Z: 21 30.046 2.116 1.183 0.523 0.900 0.600 CA 1.579 21 residues pruned to eliminate duplicates Z: 15 16.572 2.114 0.228 0.902 0.929 0.786 CB 1.311 15 residues pruned to eliminate duplicates Z: 37 20.394 1.762 0.662 0.482 0.972 0.639 CB 1.215 34 residues pruned to eliminate duplicates Z: 18 28.468 2.100 0.981 0.899 0.882 0.471 CB 1.345 18 residues pruned to eliminate duplicates Z: 12 11.326 1.775 1.019 0.439 0.818 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 14 18.100 1.949 0.914 0.484 0.923 0.615 CB 1.482 14 residues pruned to eliminate duplicates Z: 11 21.276 1.967 0.898 0.684 0.900 0.200 CA 1.691 11 residues pruned to eliminate duplicates Z: 12 16.232 1.902 0.547 0.802 1.000 0.455 CB 1.278 12 residues pruned to eliminate duplicates Z: 11 21.788 2.136 0.759 0.878 1.000 0.800 CB 1.331 12 residues pruned to eliminate duplicates Z: 13 11.381 1.951 0.625 0.612 0.750 0.417 CB 1.243 13 residues pruned to eliminate duplicates Z: 8 10.527 1.672 0.320 0.778 1.000 0.571 CB 1.411 Z: 17 25.281 2.195 0.622 0.888 1.000 0.812 CB 1.279 23 residues pruned to eliminate duplicates Z: 14 19.565 1.967 0.749 0.745 0.846 0.385 CA 1.497 14 residues pruned to eliminate duplicates Z: 6 8.066 1.861 0.378 0.673 0.800 0.800 N 1.500 Z: 8 7.611 1.797 0.486 0.550 0.857 0.571 CB 1.196 Z: 14 18.989 1.851 0.885 0.842 1.000 0.769 CB 1.125 12 residues pruned to eliminate duplicates Z: 12 23.547 2.067 0.950 0.883 1.000 1.000 CB 1.273 14 residues pruned to eliminate duplicates Z: 18 25.590 2.110 0.423 0.873 1.000 0.706 CB 1.506 18 residues pruned to eliminate duplicates Z: 10 5.483 1.684 0.039 0.436 0.889 0.667 N 1.255 Z: 8 9.310 1.716 0.781 0.901 1.000 0.857 CB 0.821 7 residues pruned to eliminate duplicates Z: 11 5.656 1.729 0.557 0.265 0.800 0.600 CB 1.086 Z: 9 10.204 1.956 0.527 0.734 0.750 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 22 20.085 1.937 0.631 0.591 0.952 0.667 CB 1.335 13 residues pruned to eliminate duplicates Z: 45 33.948 2.096 0.750 0.678 0.909 0.659 CB 1.303 43 residues pruned to eliminate duplicates Z: 15 10.070 1.942 0.660 0.294 0.786 0.500 CB 1.339 14 residues pruned to eliminate duplicates Z: 15 20.372 2.028 0.763 0.737 0.857 0.643 CB 1.437 15 residues pruned to eliminate duplicates Z: 12 19.633 1.979 0.956 0.863 0.909 0.818 CB 1.235 12 residues pruned to eliminate duplicates Z: 12 11.783 1.833 0.419 0.779 0.909 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 33 22.244 1.875 0.880 0.566 0.938 0.531 CB 1.117 31 residues pruned to eliminate duplicates Z: 6 8.788 1.777 0.933 0.603 0.800 0.600 N 1.296 Z: 29 21.778 2.000 0.655 0.563 0.929 0.679 CB 1.260 29 residues pruned to eliminate duplicates Z: 10 16.974 1.781 0.892 0.916 1.000 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 14 26.576 1.955 1.035 0.876 1.000 0.846 CB 1.347 13 residues pruned to eliminate duplicates Z: 13 15.918 2.003 1.186 0.711 0.750 0.667 CB 1.156 13 residues pruned to eliminate duplicates Z: 17 16.963 1.984 0.409 0.883 0.875 0.688 CB 1.254 16 residues pruned to eliminate duplicates Z: 10 6.370 1.692 0.725 0.348 0.667 0.444 N 1.287 10 residues pruned to eliminate duplicates Z: 6 4.772 1.832 0.141 0.624 0.800 0.800 CA 1.136 6 residues pruned to eliminate duplicates Z: 10 16.332 1.773 0.856 0.919 1.000 0.889 CA 1.166 10 residues pruned to eliminate duplicates Z: 13 13.882 1.789 0.645 0.717 0.917 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 12 7.972 1.827 0.367 0.470 0.909 0.727 CB 1.091 3 residues pruned to eliminate duplicates Z: 6 8.037 2.066 0.333 0.652 0.800 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 14 18.718 1.941 0.701 0.683 1.000 0.769 CB 1.329 14 residues pruned to eliminate duplicates Z: 15 21.537 2.055 0.473 0.943 1.000 0.929 CB 1.317 15 residues pruned to eliminate duplicates Z: 7 6.367 1.562 0.491 0.717 0.833 0.833 CB 1.101 Z: 9 10.068 1.684 0.440 0.803 1.000 0.750 CB 1.127 8 residues pruned to eliminate duplicates Z: 7 6.543 1.775 0.162 0.577 0.833 0.667 O 1.443 Z: 13 16.962 2.082 0.523 0.788 0.917 0.750 CB 1.308 13 residues pruned to eliminate duplicates Z: 14 13.049 1.887 0.799 0.797 0.923 0.692 CB 0.891 14 residues pruned to eliminate duplicates Z: 46 37.895 2.120 0.841 0.534 0.844 0.578 CB 1.657 46 residues pruned to eliminate duplicates Z: 20 17.147 1.998 0.875 0.500 0.947 0.737 CB 1.108 19 residues pruned to eliminate duplicates Z: 27 16.752 1.821 0.711 0.498 0.769 0.423 CB 1.373 23 residues pruned to eliminate duplicates Z: 7 5.500 1.770 0.650 0.402 0.667 0.500 CA 1.279 7 residues pruned to eliminate duplicates Z: 15 10.469 1.798 0.430 0.534 0.857 0.643 CB 1.227 15 residues pruned to eliminate duplicates Z: 49 39.508 2.126 0.787 0.671 0.938 0.625 CB 1.366 47 residues pruned to eliminate duplicates Z: 12 20.378 1.980 0.875 0.852 1.000 0.909 CB 1.224 12 residues pruned to eliminate duplicates Z: 29 14.961 1.915 0.571 0.489 0.857 0.607 CB 1.109 17 residues pruned to eliminate duplicates Z: 8 6.067 1.715 0.331 0.827 1.000 0.714 CB 0.757 7 residues pruned to eliminate duplicates Z: 11 14.595 1.719 0.541 0.841 1.000 0.700 CA 1.299 9 residues pruned to eliminate duplicates Z: 20 15.667 1.936 0.642 0.474 0.842 0.579 CB 1.378 28 residues pruned to eliminate duplicates Z: 18 27.631 2.166 1.033 0.891 1.000 0.471 CB 1.094 18 residues pruned to eliminate duplicates Z: 15 26.076 2.082 0.937 0.924 0.929 0.571 CB 1.307 16 residues pruned to eliminate duplicates Z: 27 22.924 2.137 0.544 0.592 0.846 0.654 CB 1.474 27 residues pruned to eliminate duplicates Z: 13 19.831 2.068 0.858 0.762 0.917 0.833 CB 1.288 13 residues pruned to eliminate duplicates Z: 8 7.566 1.706 0.216 0.695 1.000 1.000 CB 1.153 6 residues pruned to eliminate duplicates Z: 11 11.659 1.820 0.294 0.856 0.900 0.900 CB 1.283 11 residues pruned to eliminate duplicates Z: 20 14.086 1.870 0.700 0.517 0.789 0.421 CB 1.265 20 residues pruned to eliminate duplicates Z: 11 16.084 1.662 0.969 0.884 1.000 0.800 CA 1.123 11 residues pruned to eliminate duplicates Z: 13 22.010 1.858 1.042 0.752 1.000 0.667 CB 1.337 12 residues pruned to eliminate duplicates Z: 12 10.381 1.798 0.593 0.656 0.818 0.545 CB 1.155 12 residues pruned to eliminate duplicates Z: 10 13.473 1.956 0.418 0.781 0.889 0.444 CA 1.422 Z: 27 16.828 1.832 1.038 0.490 0.885 0.615 CB 1.009 27 residues pruned to eliminate duplicates Z: 9 14.670 1.914 0.638 0.820 0.875 0.750 CA 1.433 9 residues pruned to eliminate duplicates Z: 7 6.418 1.800 0.380 0.781 0.667 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 15 11.812 1.918 0.455 0.578 0.857 0.643 CB 1.225 15 residues pruned to eliminate duplicates Z: 22 18.330 1.973 0.672 0.639 0.952 0.857 CB 1.118 22 residues pruned to eliminate duplicates Z: 13 10.302 1.984 -0.022 0.900 1.000 0.917 CB 1.095 13 residues pruned to eliminate duplicates Z: 11 16.806 1.834 0.999 0.775 1.000 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 10 7.689 1.658 0.591 0.632 0.889 0.778 CB 0.966 10 residues pruned to eliminate duplicates Z: 10 11.008 1.741 0.427 0.843 1.000 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 9 9.983 1.794 0.563 0.569 0.875 0.500 N 1.346 Z: 8 17.620 2.205 1.171 0.725 0.714 0.571 CA 1.590 8 residues pruned to eliminate duplicates Z: 23 12.189 1.833 0.496 0.391 0.818 0.500 CB 1.300 23 residues pruned to eliminate duplicates Z: 13 8.433 1.645 0.478 0.493 0.917 0.500 CA 1.099 13 residues pruned to eliminate duplicates Z: 12 13.536 1.683 0.983 0.758 0.818 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 6 7.328 1.626 0.220 0.833 1.000 0.600 CB 1.239 Z: 17 19.869 2.074 0.685 0.904 0.875 0.562 CB 1.157 17 residues pruned to eliminate duplicates Z: 10 13.272 1.747 0.598 0.883 1.000 0.778 CA 1.146 10 residues pruned to eliminate duplicates Z: 11 10.085 1.729 0.638 0.737 1.000 0.400 CB 0.910 9 residues pruned to eliminate duplicates Z: 11 31.925 2.252 0.970 0.903 1.000 0.400 CB 1.622 11 residues pruned to eliminate duplicates Z: 9 7.373 1.746 0.211 0.908 1.000 0.625 CB 0.875 9 residues pruned to eliminate duplicates Z: 20 18.374 1.908 0.687 0.568 1.000 0.684 CB 1.225 20 residues pruned to eliminate duplicates Z: 7 6.125 1.476 0.566 0.847 0.667 0.500 CA 1.205 7 residues pruned to eliminate duplicates Z: 6 3.974 1.622 0.237 0.762 0.800 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 10 14.030 1.783 1.201 0.829 0.889 0.333 CB 1.009 10 residues pruned to eliminate duplicates Z: 12 6.552 1.664 0.378 0.454 0.818 0.636 CB 1.103 12 residues pruned to eliminate duplicates Z: 11 12.862 2.038 0.822 0.454 0.800 0.600 CA 1.436 12 residues pruned to eliminate duplicates Z: 8 4.820 1.573 0.503 0.490 0.857 0.286 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 3.443 1.544 0.290 0.337 0.714 0.714 O 1.093 Z: 6 5.836 1.586 0.292 0.800 0.800 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 11 20.818 2.025 0.833 0.855 1.000 0.900 CB 1.309 11 residues pruned to eliminate duplicates Z: 26 36.815 2.159 1.017 0.558 0.960 0.600 CA 1.665 37 residues pruned to eliminate duplicates Z: 17 7.751 1.577 0.268 0.449 0.875 0.438 CB 1.167 7 residues pruned to eliminate duplicates Z: 15 12.281 1.861 0.715 0.321 0.929 0.429 CB 1.349 15 residues pruned to eliminate duplicates Z: 10 16.893 2.072 0.984 0.854 0.889 0.333 CB 1.138 10 residues pruned to eliminate duplicates Z: 19 11.506 1.682 0.758 0.324 0.889 0.556 CA 1.252 19 residues pruned to eliminate duplicates Z: 17 16.236 1.955 0.793 0.903 0.812 0.312 CB 1.016 17 residues pruned to eliminate duplicates Z: 24 24.629 2.047 0.784 0.596 0.870 0.565 CB 1.475 32 residues pruned to eliminate duplicates Z: 23 18.467 2.013 0.760 0.466 0.864 0.727 CB 1.332 23 residues pruned to eliminate duplicates Z: 36 23.396 2.048 0.654 0.507 0.743 0.543 CB 1.561 36 residues pruned to eliminate duplicates Z: 6 6.107 1.743 0.428 0.535 0.800 0.200 CA 1.325 Z: 6 11.690 1.909 0.373 0.818 1.000 1.000 CB 1.513 8 residues pruned to eliminate duplicates Z: 6 4.638 1.454 0.327 0.651 0.800 0.600 N 1.168 Z: 8 23.390 2.241 0.894 0.892 0.857 0.714 CA 1.746 8 residues pruned to eliminate duplicates Z: 18 32.495 2.141 0.794 0.923 0.941 0.647 CB 1.532 18 residues pruned to eliminate duplicates Z: 11 12.645 1.961 0.669 0.709 0.900 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 18 18.859 1.983 0.464 0.850 0.882 0.471 CB 1.322 18 residues pruned to eliminate duplicates Z: 9 7.051 1.628 0.328 0.857 0.750 0.500 CB 1.134 9 residues pruned to eliminate duplicates Z: 6 11.040 1.463 1.095 0.826 1.000 0.800 CB 1.215 Z: 7 5.161 1.705 0.332 0.388 0.833 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 10 13.451 1.883 0.453 0.822 1.000 0.667 CA 1.240 10 residues pruned to eliminate duplicates Z: 11 3.479 1.412 0.139 0.354 0.700 0.300 N 1.144 Z: 19 8.503 1.796 0.495 0.338 0.722 0.444 CB 1.233 19 residues pruned to eliminate duplicates Z: 27 11.485 1.835 0.605 0.442 0.846 0.423 CB 0.959 27 residues pruned to eliminate duplicates Z: 20 7.810 1.715 0.325 0.356 0.842 0.421 CB 1.094 20 residues pruned to eliminate duplicates Z: 6 10.711 1.827 0.658 0.615 1.000 0.600 CB 1.418 12 residues pruned to eliminate duplicates Z: 14 9.538 1.610 0.376 0.530 1.000 0.538 CB 1.159 17 residues pruned to eliminate duplicates Z: 42 25.201 2.010 0.732 0.522 0.951 0.683 CB 1.163 42 residues pruned to eliminate duplicates Z: 16 9.393 1.748 0.679 0.358 0.800 0.600 CB 1.205 16 residues pruned to eliminate duplicates Z: 20 16.215 1.912 1.074 0.405 0.789 0.579 CB 1.313 20 residues pruned to eliminate duplicates Z: 10 16.129 1.815 0.746 0.705 1.000 0.444 CA 1.407 10 residues pruned to eliminate duplicates 6 0.273 1.204 0.459 0.334 0.600 0.400 CB 0.139 ? Z: 13 11.360 1.717 0.581 0.551 1.000 0.667 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 3.651 1.544 0.027 0.535 0.833 0.667 CB 1.090 Z: 16 11.549 1.922 0.593 0.504 0.933 0.667 CB 1.039 16 residues pruned to eliminate duplicates 6 1.855 1.591 -0.122 0.278 1.000 0.600 CB 0.763 ? Z: 6 2.938 1.459 0.444 0.440 0.800 0.800 CB 0.829 6 residues pruned to eliminate duplicates 6 1.378 1.572 0.089 0.427 0.800 0.600 CB 0.485 ? Z: 6 5.978 1.654 0.615 0.844 1.000 0.800 CB 0.744 6 residues pruned to eliminate duplicates Z: 20 8.897 1.796 0.571 0.431 0.737 0.421 CB 1.054 7 residues pruned to eliminate duplicates Z: 31 26.663 2.021 0.790 0.569 0.967 0.667 CB 1.302 31 residues pruned to eliminate duplicates 6 1.532 1.314 0.702 0.298 0.800 0.600 CB 0.480 ? Z: 8 9.707 1.628 0.509 0.828 1.000 0.857 CB 1.125 8 residues pruned to eliminate duplicates Z: 20 6.270 1.574 0.098 0.359 0.789 0.421 CB 1.227 20 residues pruned to eliminate duplicates Z: 17 14.206 1.848 0.462 0.666 0.875 0.438 CB 1.288 17 residues pruned to eliminate duplicates Z: 12 15.674 1.775 0.839 0.843 0.909 0.818 CA 1.186 12 residues pruned to eliminate duplicates Z: 33 29.759 2.075 0.758 0.547 0.875 0.375 CB 1.575 33 residues pruned to eliminate duplicates Z: 9 7.995 1.502 0.366 0.815 0.875 0.750 CB 1.198 6 residues pruned to eliminate duplicates Z: 6 2.631 1.637 0.295 0.466 0.600 0.600 CB 0.957 6 residues pruned to eliminate duplicates Z: 13 5.370 1.486 0.596 0.423 0.750 0.667 CB 0.944 11 residues pruned to eliminate duplicates Z: 9 13.819 2.117 0.710 0.577 0.875 0.750 CB 1.433 9 residues pruned to eliminate duplicates Z: 6 3.563 1.643 0.186 0.487 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 14 11.150 1.864 0.550 0.461 1.000 0.692 CB 1.114 14 residues pruned to eliminate duplicates Z: 9 11.939 1.779 0.540 0.890 0.875 0.750 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 9.489 1.596 0.690 0.844 1.000 0.875 CB 0.925 9 residues pruned to eliminate duplicates Z: 6 5.042 1.697 0.266 0.603 1.000 0.800 CB 0.952 6 residues pruned to eliminate duplicates Z: 9 5.570 1.546 0.337 0.364 0.875 0.375 CB 1.261 9 residues pruned to eliminate duplicates Z: 8 6.679 1.750 0.487 0.558 0.714 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 3.637 1.771 0.350 0.409 0.833 0.500 CB 0.820 14 residues pruned to eliminate duplicates Z: 6 9.325 1.740 0.484 0.664 1.000 0.800 N 1.387 6 residues pruned to eliminate duplicates Z: 25 26.770 2.097 0.693 0.684 0.958 0.667 CB 1.357 26 residues pruned to eliminate duplicates Z: 14 12.878 1.943 0.953 0.636 0.923 0.846 CB 0.897 14 residues pruned to eliminate duplicates Z: 7 6.805 1.705 0.449 0.838 1.000 0.833 CB 0.841 Z: 13 11.092 1.795 0.839 0.812 0.833 0.750 CB 0.887 13 residues pruned to eliminate duplicates Z: 13 19.273 2.061 0.747 0.665 1.000 0.583 CB 1.327 13 residues pruned to eliminate duplicates Z: 11 12.205 1.734 0.686 0.525 1.000 0.700 CA 1.288 11 residues pruned to eliminate duplicates Z: 6 2.270 1.685 -0.209 0.507 0.800 0.400 CB 0.946 Z: 34 21.762 1.971 0.710 0.495 0.939 0.606 CB 1.202 34 residues pruned to eliminate duplicates Z: 7 10.081 1.659 0.504 0.790 1.000 0.667 N 1.279 Z: 19 10.173 1.703 0.452 0.551 0.833 0.389 CB 1.107 19 residues pruned to eliminate duplicates Z: 11 4.953 1.492 0.459 0.618 0.800 0.500 CB 0.805 11 residues pruned to eliminate duplicates Z: 19 20.526 2.007 0.711 0.688 1.000 0.889 CB 1.186 19 residues pruned to eliminate duplicates Z: 8 19.516 2.030 1.079 0.897 1.000 1.000 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 4.490 1.504 0.168 0.405 0.857 0.571 C 1.246 8 residues pruned to eliminate duplicates Z: 14 20.869 2.067 0.809 0.695 0.923 0.615 CB 1.402 14 residues pruned to eliminate duplicates Z: 8 5.494 1.667 0.417 0.406 0.857 0.286 N 1.131 Z: 34 13.552 1.803 0.677 0.328 0.879 0.576 CB 1.072 34 residues pruned to eliminate duplicates Z: 38 20.866 1.820 0.660 0.477 0.946 0.649 CB 1.229 38 residues pruned to eliminate duplicates Z: 37 29.538 2.073 0.593 0.699 0.944 0.639 CB 1.317 37 residues pruned to eliminate duplicates Z: 7 5.139 1.255 0.455 0.882 1.000 0.500 CB 0.831 Z: 18 21.589 2.040 0.436 0.909 1.000 0.765 CB 1.268 18 residues pruned to eliminate duplicates Z: 7 6.301 1.638 0.124 0.519 1.000 0.667 N 1.371 7 residues pruned to eliminate duplicates Z: 12 22.374 2.002 0.935 0.838 1.000 0.636 CB 1.302 12 residues pruned to eliminate duplicates Z: 6 3.826 1.673 0.090 0.578 1.000 0.600 CB 0.871 Z: 6 4.493 1.452 0.360 0.608 1.000 0.800 CB 0.918 5 residues pruned to eliminate duplicates Z: 12 17.468 2.070 0.398 0.744 1.000 0.545 CA 1.464 12 residues pruned to eliminate duplicates Z: 9 5.891 1.647 0.478 0.645 0.750 0.500 CB 0.996 10 residues pruned to eliminate duplicates Z: 12 14.960 1.809 0.634 0.802 1.000 0.636 CB 1.172 18 residues pruned to eliminate duplicates Z: 20 10.481 1.608 0.330 0.433 0.895 0.684 N 1.346 20 residues pruned to eliminate duplicates Z: 9 16.719 1.922 0.786 0.848 0.875 0.625 CA 1.459 9 residues pruned to eliminate duplicates Z: 30 25.897 2.094 0.916 0.585 0.793 0.448 CB 1.393 30 residues pruned to eliminate duplicates Z: 6 4.059 1.611 0.031 0.728 0.800 0.800 CA 1.113 6 residues pruned to eliminate duplicates Z: 15 14.387 1.859 0.785 0.559 0.786 0.357 CB 1.393 15 residues pruned to eliminate duplicates Z: 6 2.780 1.516 0.154 0.636 0.800 0.800 N 0.782 6 residues pruned to eliminate duplicates Z: 9 7.755 1.658 0.600 0.856 0.875 0.875 CB 0.871 9 residues pruned to eliminate duplicates 6 1.686 1.130 0.847 0.299 0.600 0.400 CB 0.753 ? Z: 7 14.015 1.910 0.776 0.634 1.000 0.833 CB 1.487 7 residues pruned to eliminate duplicates Z: 13 4.646 1.554 0.403 0.328 0.750 0.667 CB 0.991 Z: 22 8.772 1.625 0.233 0.499 0.952 0.714 CB 1.004 22 residues pruned to eliminate duplicates Z: 10 5.461 1.584 0.673 0.379 0.667 0.333 N 1.173 10 residues pruned to eliminate duplicates Z: 8 6.076 1.662 0.926 0.504 0.714 0.286 CB 1.000 8 residues pruned to eliminate duplicates Z: 9 7.398 1.560 0.957 0.379 0.750 0.500 CA 1.299 9 residues pruned to eliminate duplicates Z: 10 2.842 1.626 0.611 0.469 0.889 0.667 CB 0.420 Z: 9 5.884 1.589 0.269 0.859 1.000 0.875 CB 0.759 7 residues pruned to eliminate duplicates Z: 12 11.289 1.892 0.840 0.472 0.909 0.727 CB 1.107 12 residues pruned to eliminate duplicates Z: 9 6.524 1.742 1.203 0.366 0.750 0.125 CB 0.926 9 residues pruned to eliminate duplicates Z: 17 9.388 1.874 0.295 0.394 0.938 0.688 CB 1.154 24 residues pruned to eliminate duplicates Z: 13 19.887 1.945 0.905 0.740 0.917 0.583 CB 1.363 13 residues pruned to eliminate duplicates 426 residues left after pruning, divided into chains as follows: A: 8 B: 44 C: 8 D: 6 E: 9 F: 45 G: 13 H: 15 I: 83 J: 9 K: 50 L: 40 M: 7 N: 18 O: 23 P: 32 Q: 7 R: 9 CC for partial structure against native data = 39.10 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.857, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.861, Connect. = 0.819 for dens.mod. cycle 6 = 0.300, Contrast = 0.865, Connect. = 0.820 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.821 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.822 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2118 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 27.730 2.235 0.698 0.742 1.000 0.636 CA 1.774 B: 13 25.113 2.261 0.695 0.793 0.917 0.500 CB 1.595 C: 12 27.284 2.275 0.561 0.749 0.909 0.727 CA 2.040 12 residues pruned to eliminate duplicates D: 11 20.553 2.148 0.808 0.813 0.800 0.600 CB 1.593 E: 12 25.524 2.333 0.502 0.736 0.909 0.818 CB 1.954 12 residues pruned to eliminate duplicates F: 14 26.971 2.143 1.040 0.796 0.846 0.538 CB 1.560 13 residues pruned to eliminate duplicates G: 12 25.329 2.374 0.909 0.769 0.727 0.455 CB 1.826 13 residues pruned to eliminate duplicates H: 13 27.581 2.169 0.806 0.906 1.000 0.917 CB 1.446 I: 12 15.430 2.121 0.356 0.766 0.818 0.455 CB 1.562 11 residues pruned to eliminate duplicates J: 15 30.725 2.108 0.999 0.722 0.929 0.500 CB 1.718 12 residues pruned to eliminate duplicates K: 10 32.800 2.225 1.277 0.806 1.000 0.444 CB 1.653 11 residues pruned to eliminate duplicates L: 15 25.613 2.261 0.386 0.934 1.000 0.929 CA 1.524 M: 15 24.678 2.119 0.757 0.699 0.929 0.500 CA 1.591 14 residues pruned to eliminate duplicates N: 9 21.090 2.185 0.749 0.834 0.875 0.625 CA 1.671 O: 10 23.697 2.140 0.748 0.865 1.000 0.667 CA 1.547 9 residues pruned to eliminate duplicates P: 15 39.130 2.404 0.918 0.931 1.000 0.571 CB 1.585 15 residues pruned to eliminate duplicates Q: 13 30.796 2.276 0.728 0.778 1.000 0.500 CB 1.768 13 residues pruned to eliminate duplicates R: 14 33.425 2.281 0.793 0.742 1.000 0.615 CB 1.825 15 residues pruned to eliminate duplicates S: 9 23.102 2.328 0.662 0.864 1.000 0.625 CA 1.548 T: 19 37.314 2.358 0.725 0.881 0.944 0.667 CB 1.658 U: 14 21.743 2.128 0.627 0.836 0.923 0.769 CB 1.412 14 residues pruned to eliminate duplicates V: 16 15.550 2.025 0.648 0.539 0.933 0.667 CB 1.240 W: 13 31.934 2.171 0.957 0.879 1.000 0.917 CB 1.573 13 residues pruned to eliminate duplicates X: 12 25.726 2.308 0.615 0.737 0.909 0.455 CB 1.850 12 residues pruned to eliminate duplicates Y: 41 35.196 2.280 0.594 0.572 0.975 0.775 CB 1.465 12 residues pruned to eliminate duplicates Z: 19 27.649 2.266 0.459 0.874 0.944 0.778 CB 1.520 15 residues pruned to eliminate duplicates Z: 14 17.873 2.196 0.701 0.834 0.692 0.462 CB 1.437 13 residues pruned to eliminate duplicates Z: 10 20.088 2.273 0.555 0.504 1.000 0.667 CA 1.887 Z: 45 48.807 2.346 0.903 0.557 0.864 0.591 CA 1.806 24 residues pruned to eliminate duplicates Z: 19 20.827 2.214 0.263 0.892 0.889 0.833 CB 1.420 19 residues pruned to eliminate duplicates Z: 8 34.699 2.499 1.282 0.856 1.000 0.429 CA 1.696 8 residues pruned to eliminate duplicates Z: 15 9.308 2.001 0.499 0.503 0.571 0.286 CB 1.446 11 residues pruned to eliminate duplicates Z: 11 13.129 1.707 0.557 0.723 0.900 0.600 O 1.420 Z: 13 24.712 2.219 1.085 0.817 0.750 0.500 CB 1.561 13 residues pruned to eliminate duplicates Z: 14 32.500 2.512 0.494 0.934 1.000 0.769 CB 1.675 14 residues pruned to eliminate duplicates Z: 18 22.590 2.176 0.450 0.904 0.824 0.588 CB 1.502 18 residues pruned to eliminate duplicates Z: 14 19.602 2.065 0.446 0.770 0.923 0.538 CB 1.553 14 residues pruned to eliminate duplicates Z: 19 27.302 2.262 0.257 0.890 1.000 0.944 CA 1.627 19 residues pruned to eliminate duplicates Z: 17 18.793 2.119 0.142 0.902 1.000 0.938 CA 1.385 17 residues pruned to eliminate duplicates Z: 17 34.557 2.405 0.890 0.913 1.000 0.562 CB 1.345 17 residues pruned to eliminate duplicates Z: 23 24.844 2.115 0.411 0.832 0.909 0.591 CB 1.466 30 residues pruned to eliminate duplicates Z: 8 20.210 2.482 0.808 0.880 0.857 0.714 CA 1.439 8 residues pruned to eliminate duplicates Z: 37 49.996 2.345 0.918 0.590 0.917 0.611 CA 1.855 36 residues pruned to eliminate duplicates Z: 21 19.824 1.995 0.512 0.723 0.850 0.400 CA 1.414 10 residues pruned to eliminate duplicates Z: 9 21.749 2.414 0.619 0.594 1.000 0.875 CA 1.799 9 residues pruned to eliminate duplicates Z: 18 31.540 2.343 0.714 0.887 0.941 0.471 CB 1.459 18 residues pruned to eliminate duplicates Z: 38 48.110 2.348 0.870 0.589 0.919 0.595 CB 1.801 38 residues pruned to eliminate duplicates Z: 19 25.505 2.198 0.303 0.910 0.944 0.889 CB 1.577 19 residues pruned to eliminate duplicates Z: 15 21.112 2.331 0.292 0.913 0.929 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 18 21.155 2.126 0.591 0.547 0.941 0.588 CB 1.540 19 residues pruned to eliminate duplicates Z: 11 40.267 2.390 1.188 0.846 0.900 0.600 CB 2.010 11 residues pruned to eliminate duplicates Z: 42 33.072 2.230 0.580 0.545 0.976 0.756 CB 1.438 42 residues pruned to eliminate duplicates Z: 10 14.597 2.153 0.626 0.646 0.778 0.222 CA 1.559 10 residues pruned to eliminate duplicates Z: 11 13.545 1.804 0.733 0.804 0.700 0.700 CB 1.501 11 residues pruned to eliminate duplicates Z: 14 33.247 2.237 0.719 0.843 1.000 0.769 CB 1.785 14 residues pruned to eliminate duplicates Z: 13 31.784 2.224 0.998 0.834 1.000 0.750 CA 1.547 14 residues pruned to eliminate duplicates Z: 8 8.842 2.027 0.644 0.559 1.000 0.714 CB 0.947 8 residues pruned to eliminate duplicates Z: 9 18.612 2.290 0.776 0.846 0.875 0.625 CA 1.373 9 residues pruned to eliminate duplicates Z: 12 24.515 2.183 0.636 0.827 1.000 0.818 CB 1.560 16 residues pruned to eliminate duplicates Z: 13 18.030 2.145 0.193 0.810 0.917 0.500 CA 1.694 13 residues pruned to eliminate duplicates Z: 14 19.456 2.195 0.520 0.773 0.923 0.692 CB 1.376 10 residues pruned to eliminate duplicates Z: 26 20.532 2.019 0.642 0.579 0.880 0.720 CB 1.305 16 residues pruned to eliminate duplicates Z: 19 23.172 2.127 0.735 0.618 0.944 0.722 CB 1.401 Z: 9 9.358 1.818 0.709 0.768 0.750 0.500 CA 1.120 8 residues pruned to eliminate duplicates Z: 24 23.462 2.064 0.639 0.539 0.957 0.783 CB 1.454 19 residues pruned to eliminate duplicates Z: 13 28.980 2.173 0.741 0.880 1.000 0.917 CB 1.603 12 residues pruned to eliminate duplicates Z: 11 14.444 1.836 0.510 0.829 1.000 0.600 CB 1.240 Z: 60 47.604 2.231 0.890 0.505 0.864 0.508 CB 1.692 58 residues pruned to eliminate duplicates Z: 10 17.688 2.152 0.835 0.724 0.778 0.556 CA 1.569 10 residues pruned to eliminate duplicates Z: 11 14.884 1.807 0.772 0.816 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 12 17.663 1.912 0.515 0.858 1.000 0.545 CB 1.354 10 residues pruned to eliminate duplicates Z: 19 36.657 2.272 0.890 0.911 0.944 0.667 CB 1.509 19 residues pruned to eliminate duplicates Z: 16 28.801 2.127 0.856 0.698 0.867 0.467 CA 1.814 16 residues pruned to eliminate duplicates Z: 24 35.525 2.305 0.922 0.646 0.957 0.609 CB 1.525 26 residues pruned to eliminate duplicates Z: 11 7.876 1.810 0.796 0.411 0.900 0.500 CB 0.935 Z: 14 19.185 2.141 0.693 0.828 0.769 0.615 CA 1.437 14 residues pruned to eliminate duplicates Z: 15 16.222 2.102 0.883 0.731 0.714 0.429 CB 1.246 15 residues pruned to eliminate duplicates Z: 12 21.544 2.115 0.779 0.856 0.909 0.909 CB 1.401 12 residues pruned to eliminate duplicates Z: 20 30.192 2.324 0.625 0.838 0.895 0.579 CB 1.531 19 residues pruned to eliminate duplicates Z: 19 26.485 2.285 0.348 0.891 0.944 0.722 CB 1.543 19 residues pruned to eliminate duplicates Z: 20 28.511 2.217 0.689 0.885 0.895 0.474 CB 1.410 20 residues pruned to eliminate duplicates Z: 49 56.594 2.356 0.871 0.698 0.938 0.583 CB 1.649 48 residues pruned to eliminate duplicates Z: 12 19.836 2.086 0.754 0.835 1.000 0.636 CA 1.224 Z: 26 33.229 2.249 0.753 0.573 0.960 0.720 CB 1.636 26 residues pruned to eliminate duplicates Z: 13 27.213 2.191 0.707 0.917 1.000 1.000 CB 1.483 13 residues pruned to eliminate duplicates Z: 14 19.372 2.190 0.760 0.763 0.769 0.615 CB 1.434 14 residues pruned to eliminate duplicates Z: 11 19.357 2.087 0.610 0.664 1.000 0.500 N 1.565 11 residues pruned to eliminate duplicates Z: 16 22.022 1.976 1.035 0.751 0.800 0.400 CA 1.412 16 residues pruned to eliminate duplicates Z: 13 32.450 2.222 0.923 0.873 1.000 0.750 CA 1.597 13 residues pruned to eliminate duplicates Z: 12 19.093 1.778 0.736 0.894 1.000 0.545 CA 1.338 Z: 19 31.127 2.318 0.422 0.883 1.000 0.889 CB 1.609 19 residues pruned to eliminate duplicates Z: 10 13.954 1.900 0.579 0.710 0.889 0.667 CA 1.441 10 residues pruned to eliminate duplicates Z: 16 37.179 2.467 0.810 0.867 0.933 0.467 CB 1.685 16 residues pruned to eliminate duplicates Z: 12 13.129 1.976 0.534 0.720 0.818 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 10 10.549 1.795 0.510 0.833 0.667 0.444 N 1.460 10 residues pruned to eliminate duplicates Z: 12 19.282 2.160 0.490 0.825 1.000 0.909 CA 1.363 12 residues pruned to eliminate duplicates Z: 12 29.061 2.275 0.983 0.876 1.000 0.818 CB 1.413 12 residues pruned to eliminate duplicates Z: 11 23.333 2.131 0.651 0.849 1.000 0.900 CA 1.555 11 residues pruned to eliminate duplicates Z: 13 19.598 2.137 0.646 0.599 1.000 0.667 CB 1.464 Z: 18 30.198 2.352 0.594 0.891 0.941 0.588 CB 1.493 18 residues pruned to eliminate duplicates Z: 10 15.309 2.009 0.559 0.815 0.889 0.667 CA 1.394 10 residues pruned to eliminate duplicates Z: 11 15.682 1.906 0.476 0.823 1.000 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 45 49.547 2.277 0.795 0.586 1.000 0.545 CB 1.682 33 residues pruned to eliminate duplicates Z: 10 15.748 2.104 0.612 0.871 0.889 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 15 15.133 1.909 0.510 0.746 0.857 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 39 33.496 2.223 0.635 0.551 0.974 0.658 CB 1.461 39 residues pruned to eliminate duplicates Z: 29 26.012 2.167 0.732 0.487 0.964 0.679 CB 1.376 29 residues pruned to eliminate duplicates Z: 8 16.142 2.241 0.315 0.836 1.000 0.714 CB 1.550 8 residues pruned to eliminate duplicates Z: 19 33.492 2.266 0.780 0.901 0.944 0.444 CB 1.479 19 residues pruned to eliminate duplicates Z: 16 22.819 2.261 0.312 0.926 0.933 0.867 CB 1.492 16 residues pruned to eliminate duplicates Z: 7 17.850 1.992 0.916 0.711 1.000 1.000 CB 1.576 Z: 15 25.984 2.065 0.818 0.787 0.929 0.571 CB 1.548 15 residues pruned to eliminate duplicates Z: 10 17.316 2.361 0.123 0.842 1.000 1.000 CB 1.623 10 residues pruned to eliminate duplicates Z: 12 12.966 2.040 0.543 0.844 0.818 0.545 CA 1.130 12 residues pruned to eliminate duplicates Z: 10 29.621 2.107 1.259 0.839 1.000 0.556 CA 1.549 10 residues pruned to eliminate duplicates Z: 15 17.953 2.032 1.053 0.332 1.000 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 7 12.943 2.019 1.015 0.507 0.833 0.667 CB 1.547 7 residues pruned to eliminate duplicates Z: 7 4.746 1.820 0.188 0.544 0.667 0.500 CA 1.288 7 residues pruned to eliminate duplicates Z: 9 28.201 2.195 1.202 0.827 1.000 0.750 CA 1.554 9 residues pruned to eliminate duplicates Z: 11 18.882 1.893 0.689 0.874 1.000 0.600 CA 1.360 11 residues pruned to eliminate duplicates Z: 42 31.327 2.244 0.493 0.531 0.951 0.683 CB 1.489 42 residues pruned to eliminate duplicates Z: 25 22.400 2.134 0.910 0.469 0.750 0.458 CB 1.544 25 residues pruned to eliminate duplicates Z: 16 37.098 2.334 0.888 0.920 0.933 0.733 CA 1.640 16 residues pruned to eliminate duplicates Z: 18 35.396 2.355 0.813 0.881 0.941 0.588 CB 1.547 18 residues pruned to eliminate duplicates Z: 41 35.656 2.194 0.635 0.551 0.900 0.675 CB 1.662 41 residues pruned to eliminate duplicates Z: 7 4.445 1.988 -0.085 0.585 0.667 0.667 C 1.380 Z: 10 17.019 2.415 0.408 0.878 0.778 0.556 CB 1.556 10 residues pruned to eliminate duplicates Z: 12 20.146 2.089 0.817 0.885 1.000 0.727 CA 1.156 12 residues pruned to eliminate duplicates Z: 13 31.483 2.277 0.863 0.714 1.000 0.583 CA 1.765 13 residues pruned to eliminate duplicates Z: 18 14.631 1.842 0.562 0.531 0.941 0.706 CB 1.271 Z: 6 7.144 1.928 0.816 0.767 0.800 0.600 CB 0.901 Z: 29 10.813 1.891 0.423 0.398 0.893 0.464 CB 0.948 6 residues pruned to eliminate duplicates Z: 20 12.609 1.940 0.473 0.473 0.842 0.526 CB 1.235 36 residues pruned to eliminate duplicates Z: 11 15.186 1.880 0.595 0.888 0.900 0.800 CA 1.282 11 residues pruned to eliminate duplicates Z: 45 47.107 2.255 0.763 0.613 0.977 0.727 CA 1.642 45 residues pruned to eliminate duplicates Z: 28 16.254 2.005 0.570 0.438 0.815 0.556 CB 1.300 41 residues pruned to eliminate duplicates Z: 12 19.424 2.084 0.837 0.832 1.000 0.636 CA 1.149 12 residues pruned to eliminate duplicates Z: 45 39.893 2.258 0.618 0.588 0.886 0.591 CA 1.707 46 residues pruned to eliminate duplicates Z: 45 37.035 2.265 0.470 0.592 0.909 0.545 CB 1.689 44 residues pruned to eliminate duplicates Z: 22 22.451 1.979 0.953 0.560 0.857 0.524 CB 1.395 11 residues pruned to eliminate duplicates Z: 7 19.692 2.256 0.860 0.750 1.000 0.667 CB 1.533 7 residues pruned to eliminate duplicates Z: 16 20.899 2.005 0.557 0.811 1.000 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 12 17.381 1.974 0.614 0.815 0.909 0.636 CA 1.377 12 residues pruned to eliminate duplicates Z: 8 11.500 1.789 0.442 0.823 1.000 0.857 CB 1.274 Z: 13 30.030 2.233 1.054 0.841 0.917 0.417 CA 1.537 13 residues pruned to eliminate duplicates Z: 8 24.725 2.373 1.278 0.762 0.857 0.571 CB 1.599 8 residues pruned to eliminate duplicates Z: 8 17.803 2.127 0.890 0.769 0.857 0.571 CA 1.539 8 residues pruned to eliminate duplicates Z: 7 14.510 1.818 0.778 0.876 1.000 0.500 CB 1.332 Z: 13 24.873 2.184 0.620 0.886 1.000 0.917 CB 1.464 13 residues pruned to eliminate duplicates Z: 9 19.814 2.118 0.656 0.877 1.000 0.750 CB 1.451 9 residues pruned to eliminate duplicates Z: 9 6.337 2.001 0.249 0.521 0.750 0.250 CB 1.171 Z: 12 17.008 2.047 0.505 0.835 0.909 0.545 CA 1.371 12 residues pruned to eliminate duplicates Z: 19 21.985 2.141 0.700 0.534 0.889 0.667 CB 1.549 16 residues pruned to eliminate duplicates Z: 34 21.447 1.997 0.642 0.496 0.848 0.606 CB 1.348 28 residues pruned to eliminate duplicates Z: 45 46.484 2.276 0.783 0.597 0.932 0.591 CB 1.690 45 residues pruned to eliminate duplicates Z: 79 44.684 2.133 0.657 0.565 0.897 0.487 CB 1.497 74 residues pruned to eliminate duplicates Z: 21 27.911 2.188 0.570 0.661 1.000 0.750 CB 1.564 21 residues pruned to eliminate duplicates Z: 12 27.493 2.209 1.075 0.881 1.000 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 7 7.246 1.734 0.531 0.700 0.667 0.500 O 1.393 7 residues pruned to eliminate duplicates Z: 9 19.366 2.032 0.648 0.755 1.000 0.750 CB 1.629 9 residues pruned to eliminate duplicates Z: 72 40.317 2.166 0.667 0.508 0.803 0.535 CB 1.637 77 residues pruned to eliminate duplicates Z: 13 29.336 2.175 0.923 0.897 1.000 0.917 CB 1.450 13 residues pruned to eliminate duplicates Z: 8 12.195 2.177 0.484 0.686 0.857 0.571 CB 1.404 8 residues pruned to eliminate duplicates Z: 42 35.137 2.169 0.755 0.532 0.878 0.683 CB 1.591 42 residues pruned to eliminate duplicates Z: 6 7.675 1.812 0.498 0.806 1.000 0.600 CB 0.969 Z: 42 34.788 2.235 0.635 0.566 0.951 0.780 CB 1.466 42 residues pruned to eliminate duplicates Z: 15 32.465 2.321 0.887 0.929 1.000 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 44 42.981 2.281 0.627 0.617 0.930 0.628 CB 1.699 44 residues pruned to eliminate duplicates Z: 36 24.819 1.951 0.621 0.566 0.971 0.657 CB 1.282 34 residues pruned to eliminate duplicates Z: 40 38.044 2.200 0.707 0.683 0.897 0.538 CB 1.528 33 residues pruned to eliminate duplicates Z: 13 21.833 2.076 0.833 0.781 0.917 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 29 17.035 2.120 0.398 0.470 0.786 0.500 CB 1.424 29 residues pruned to eliminate duplicates Z: 6 4.447 1.625 0.209 0.622 1.000 0.400 CA 0.902 Z: 10 11.307 1.760 0.412 0.841 0.778 0.556 CB 1.453 11 residues pruned to eliminate duplicates Z: 17 18.547 1.960 0.613 0.579 0.938 0.812 CB 1.450 17 residues pruned to eliminate duplicates Z: 14 9.207 1.876 0.350 0.426 0.846 0.538 CB 1.287 6 residues pruned to eliminate duplicates Z: 11 9.869 1.699 0.552 0.896 1.000 0.800 CB 0.847 Z: 9 13.516 1.880 0.839 0.620 1.000 0.750 CA 1.233 8 residues pruned to eliminate duplicates Z: 14 25.496 2.190 0.692 0.776 0.923 0.538 CA 1.620 14 residues pruned to eliminate duplicates Z: 6 7.058 1.872 0.370 0.528 1.000 0.600 CB 1.197 5 residues pruned to eliminate duplicates Z: 9 15.090 2.049 0.461 0.859 0.875 0.875 CB 1.499 9 residues pruned to eliminate duplicates Z: 13 19.047 2.055 0.666 0.787 0.917 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 25 21.331 1.907 1.104 0.517 0.917 0.375 CB 1.164 25 residues pruned to eliminate duplicates Z: 44 21.799 1.952 0.442 0.511 0.977 0.698 CB 1.196 44 residues pruned to eliminate duplicates Z: 10 20.899 2.191 0.776 0.815 1.000 0.778 CA 1.361 10 residues pruned to eliminate duplicates Z: 25 42.069 2.398 0.841 0.627 0.958 0.708 CB 1.801 26 residues pruned to eliminate duplicates Z: 24 11.869 1.731 0.450 0.392 0.826 0.609 CB 1.338 24 residues pruned to eliminate duplicates Z: 12 18.877 1.989 0.789 0.731 0.818 0.364 N 1.588 12 residues pruned to eliminate duplicates Z: 16 6.470 1.779 0.204 0.399 0.733 0.333 CB 1.183 16 residues pruned to eliminate duplicates Z: 15 19.757 1.985 0.409 0.789 1.000 0.786 CA 1.464 14 residues pruned to eliminate duplicates Z: 14 26.065 2.149 0.669 0.795 1.000 0.615 CA 1.557 14 residues pruned to eliminate duplicates Z: 14 26.572 2.206 0.761 0.786 1.000 0.615 CB 1.476 14 residues pruned to eliminate duplicates Z: 11 14.403 1.841 0.678 0.819 0.900 0.700 CA 1.242 11 residues pruned to eliminate duplicates Z: 9 6.517 1.548 0.219 0.784 1.000 0.875 CB 0.950 9 residues pruned to eliminate duplicates Z: 17 24.935 1.998 0.755 0.752 1.000 0.812 CB 1.420 17 residues pruned to eliminate duplicates Z: 8 10.030 1.812 0.199 0.807 0.857 0.571 CB 1.559 Z: 13 22.144 2.080 0.801 0.790 1.000 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 9 4.629 1.873 -0.052 0.561 0.875 0.625 CB 0.993 Z: 9 4.596 1.930 0.233 0.295 0.750 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 19 12.888 1.878 0.403 0.470 0.889 0.778 CB 1.337 19 residues pruned to eliminate duplicates Z: 29 26.654 2.186 0.449 0.707 0.857 0.607 CB 1.536 29 residues pruned to eliminate duplicates Z: 6 4.176 1.549 0.094 0.810 0.800 0.400 O 1.051 Z: 7 4.436 1.730 0.445 0.384 0.667 0.333 CB 1.230 7 residues pruned to eliminate duplicates Z: 58 43.981 2.159 0.630 0.588 0.912 0.649 CB 1.667 54 residues pruned to eliminate duplicates Z: 7 10.750 1.925 0.584 0.642 0.833 0.833 CB 1.512 7 residues pruned to eliminate duplicates Z: 46 26.319 1.972 0.593 0.489 0.933 0.622 CB 1.353 46 residues pruned to eliminate duplicates Z: 11 7.018 1.709 0.280 0.605 0.900 0.800 CB 1.020 10 residues pruned to eliminate duplicates Z: 44 42.737 2.251 0.715 0.637 0.953 0.558 CB 1.557 44 residues pruned to eliminate duplicates Z: 18 13.151 2.064 0.323 0.401 0.882 0.588 CB 1.468 18 residues pruned to eliminate duplicates Z: 8 23.408 2.284 0.996 0.900 1.000 0.857 CA 1.386 8 residues pruned to eliminate duplicates Z: 11 11.590 1.756 0.427 0.889 0.900 0.900 CA 1.170 11 residues pruned to eliminate duplicates Z: 11 16.118 1.946 0.458 0.773 1.000 0.700 CA 1.412 11 residues pruned to eliminate duplicates Z: 25 22.405 2.015 0.570 0.574 0.958 0.833 CB 1.404 25 residues pruned to eliminate duplicates Z: 17 26.594 2.163 0.727 0.737 0.938 0.750 CB 1.534 17 residues pruned to eliminate duplicates Z: 12 18.750 2.053 0.604 0.765 1.000 0.636 CB 1.357 12 residues pruned to eliminate duplicates Z: 16 9.372 1.870 0.490 0.427 0.733 0.533 CB 1.278 Z: 14 30.297 2.254 0.918 0.803 0.923 0.462 CB 1.616 14 residues pruned to eliminate duplicates Z: 6 4.909 1.880 0.610 0.807 0.600 0.600 CB 0.925 6 residues pruned to eliminate duplicates Z: 28 35.809 2.293 0.762 0.555 0.926 0.593 CB 1.747 28 residues pruned to eliminate duplicates Z: 7 4.627 1.827 0.701 0.360 0.667 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 17 25.910 2.165 0.662 0.736 0.938 0.812 CB 1.553 17 residues pruned to eliminate duplicates Z: 9 5.153 1.845 0.351 0.408 0.875 0.625 CB 0.920 9 residues pruned to eliminate duplicates Z: 14 26.932 2.079 1.195 0.856 0.846 0.385 CB 1.426 14 residues pruned to eliminate duplicates Z: 12 15.423 1.921 0.741 0.831 0.818 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 38 31.860 2.223 0.670 0.537 0.919 0.730 CB 1.480 38 residues pruned to eliminate duplicates Z: 10 9.440 1.545 0.265 0.823 1.000 0.778 CA 1.217 9 residues pruned to eliminate duplicates Z: 36 19.835 1.917 0.504 0.514 0.914 0.657 CB 1.255 46 residues pruned to eliminate duplicates Z: 14 8.216 1.901 0.370 0.508 0.846 0.538 CB 1.026 30 residues pruned to eliminate duplicates Z: 7 4.593 1.692 -0.126 0.504 1.000 0.833 CB 1.263 Z: 16 13.853 1.897 0.444 0.585 0.933 0.800 CB 1.290 17 residues pruned to eliminate duplicates Z: 16 12.146 2.020 0.265 0.446 0.933 0.600 CB 1.390 16 residues pruned to eliminate duplicates Z: 6 2.476 1.777 -0.413 0.735 0.800 0.600 CB 1.075 Z: 10 7.714 1.675 1.154 0.515 0.556 0.444 N 1.264 Z: 10 3.869 1.630 0.272 0.396 0.667 0.444 O 1.042 Z: 8 11.075 1.820 0.088 0.871 1.000 0.857 CB 1.542 9 residues pruned to eliminate duplicates Z: 8 9.213 1.775 0.624 0.817 1.000 0.429 CB 0.918 8 residues pruned to eliminate duplicates Z: 8 8.152 1.873 0.186 0.582 0.857 0.429 C 1.496 Z: 6 2.057 1.421 0.439 0.309 0.600 0.400 CB 0.926 Z: 8 14.317 1.812 0.456 0.868 1.000 0.857 CB 1.500 8 residues pruned to eliminate duplicates Z: 11 17.933 1.916 0.643 0.846 0.900 0.600 CA 1.486 11 residues pruned to eliminate duplicates Z: 8 3.769 1.883 0.148 0.308 0.857 0.571 CB 0.952 8 residues pruned to eliminate duplicates Z: 11 13.800 2.129 0.552 0.813 0.800 0.400 CB 1.257 11 residues pruned to eliminate duplicates Z: 11 17.097 2.054 0.848 0.836 0.900 0.700 CB 1.185 11 residues pruned to eliminate duplicates Z: 17 20.525 2.212 0.451 0.479 1.000 0.688 CB 1.633 17 residues pruned to eliminate duplicates Z: 7 2.674 1.559 0.452 0.464 0.667 0.500 CB 0.750 7 residues pruned to eliminate duplicates Z: 8 8.589 1.834 0.356 0.818 1.000 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 6 8.318 1.737 0.421 0.837 1.000 0.800 CB 1.127 6 residues pruned to eliminate duplicates Z: 13 15.559 1.899 0.453 0.790 0.917 0.750 CB 1.377 13 residues pruned to eliminate duplicates Z: 11 10.928 1.867 0.229 0.755 0.900 0.700 CB 1.333 13 residues pruned to eliminate duplicates Z: 9 5.678 1.619 0.628 0.475 0.625 0.500 CB 1.250 15 residues pruned to eliminate duplicates Z: 9 5.275 1.878 0.256 0.476 0.875 0.625 CB 0.926 9 residues pruned to eliminate duplicates Z: 12 11.975 1.769 0.373 0.706 0.818 0.364 N 1.506 12 residues pruned to eliminate duplicates Z: 33 47.860 2.320 1.112 0.610 0.938 0.656 CA 1.659 33 residues pruned to eliminate duplicates Z: 28 43.446 2.374 0.891 0.626 0.889 0.667 CA 1.862 28 residues pruned to eliminate duplicates Z: 9 5.172 1.849 0.149 0.505 0.750 0.375 CB 1.142 Z: 8 6.365 1.795 0.004 0.709 0.857 0.571 CB 1.287 8 residues pruned to eliminate duplicates Z: 31 17.844 1.951 0.545 0.553 0.900 0.567 CB 1.141 31 residues pruned to eliminate duplicates Z: 8 8.408 1.662 0.532 0.641 1.000 0.571 CB 1.094 Z: 29 14.808 1.873 0.567 0.437 0.857 0.464 CB 1.187 29 residues pruned to eliminate duplicates Z: 7 6.112 1.689 0.547 0.765 0.833 0.667 CB 0.906 7 residues pruned to eliminate duplicates Z: 9 9.016 1.798 0.458 0.868 0.875 0.875 CB 1.016 9 residues pruned to eliminate duplicates Z: 16 6.296 1.815 0.099 0.319 0.800 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 19 13.281 2.038 0.558 0.459 0.889 0.444 CB 1.157 19 residues pruned to eliminate duplicates Z: 13 8.214 1.973 0.505 0.524 0.833 0.500 CB 0.936 13 residues pruned to eliminate duplicates Z: 42 56.495 2.396 0.890 0.703 0.951 0.585 CB 1.703 42 residues pruned to eliminate duplicates Z: 10 17.271 2.061 0.886 0.822 0.778 0.556 CA 1.441 10 residues pruned to eliminate duplicates Z: 24 24.606 2.051 0.568 0.826 0.870 0.652 CB 1.384 24 residues pruned to eliminate duplicates Z: 7 5.243 1.759 0.315 0.649 0.667 0.333 CB 1.208 7 residues pruned to eliminate duplicates Z: 10 18.073 2.266 0.547 0.894 0.889 0.778 CB 1.386 10 residues pruned to eliminate duplicates Z: 7 11.194 1.755 0.556 0.826 1.000 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 11.256 1.668 0.694 0.905 0.875 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 11 14.607 1.928 0.673 0.835 0.800 0.400 CA 1.341 11 residues pruned to eliminate duplicates Z: 12 38.131 2.306 1.170 0.882 1.000 0.636 CB 1.663 12 residues pruned to eliminate duplicates Z: 20 15.884 1.921 0.645 0.688 0.895 0.789 CB 1.084 20 residues pruned to eliminate duplicates Z: 41 36.173 2.244 0.655 0.575 0.975 0.675 CB 1.470 41 residues pruned to eliminate duplicates Z: 10 13.980 1.874 0.406 0.813 0.889 0.667 N 1.515 10 residues pruned to eliminate duplicates Z: 9 17.306 2.084 0.551 0.849 1.000 0.750 CA 1.404 9 residues pruned to eliminate duplicates Z: 7 3.528 1.705 0.549 0.386 0.833 0.333 CB 0.738 Z: 7 7.579 1.842 0.352 0.824 1.000 0.833 CB 0.938 7 residues pruned to eliminate duplicates Z: 9 14.716 1.945 0.252 0.851 1.000 0.875 CB 1.582 9 residues pruned to eliminate duplicates Z: 7 14.351 1.889 0.617 0.819 1.000 1.000 CB 1.455 7 residues pruned to eliminate duplicates Z: 42 24.160 1.946 0.482 0.592 0.976 0.634 CB 1.229 42 residues pruned to eliminate duplicates Z: 44 29.519 2.172 0.552 0.541 0.930 0.628 CB 1.379 44 residues pruned to eliminate duplicates Z: 7 11.232 1.742 0.533 0.863 1.000 0.667 CB 1.261 7 residues pruned to eliminate duplicates Z: 24 29.435 2.254 0.752 0.613 0.826 0.522 CB 1.690 30 residues pruned to eliminate duplicates Z: 15 7.777 1.815 0.538 0.401 0.786 0.429 CB 1.051 15 residues pruned to eliminate duplicates Z: 16 14.278 1.876 0.580 0.634 0.867 0.533 CB 1.265 18 residues pruned to eliminate duplicates Z: 10 12.424 1.837 0.414 0.879 0.889 0.889 CB 1.301 10 residues pruned to eliminate duplicates Z: 12 10.001 1.668 0.402 0.782 0.818 0.636 N 1.229 12 residues pruned to eliminate duplicates Z: 45 26.821 2.113 0.614 0.469 0.909 0.614 CB 1.346 45 residues pruned to eliminate duplicates Z: 18 36.463 2.411 0.903 0.910 0.941 0.588 CB 1.452 18 residues pruned to eliminate duplicates Z: 35 21.920 1.955 0.570 0.528 0.941 0.676 CB 1.266 36 residues pruned to eliminate duplicates Z: 10 18.404 2.244 0.565 0.495 1.000 0.667 CA 1.756 10 residues pruned to eliminate duplicates Z: 9 8.316 1.817 0.197 0.564 1.000 0.750 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 8.130 1.935 0.655 0.750 0.600 0.200 CB 1.514 6 residues pruned to eliminate duplicates Z: 22 17.785 1.943 0.839 0.467 0.810 0.333 CB 1.387 22 residues pruned to eliminate duplicates Z: 23 26.062 2.144 0.722 0.563 0.909 0.591 CA 1.558 23 residues pruned to eliminate duplicates Z: 11 17.382 2.101 0.508 0.823 1.000 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 18 34.025 2.349 0.938 0.842 0.941 0.588 CB 1.435 18 residues pruned to eliminate duplicates Z: 9 11.189 1.725 0.709 0.844 0.875 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 19 26.708 2.294 0.427 0.866 0.889 0.611 CA 1.584 19 residues pruned to eliminate duplicates Z: 9 10.991 1.733 0.672 0.778 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 48 40.320 2.230 0.544 0.593 0.915 0.617 CB 1.709 48 residues pruned to eliminate duplicates Z: 18 19.554 2.066 0.659 0.688 0.941 0.706 CB 1.238 19 residues pruned to eliminate duplicates Z: 11 9.194 1.778 0.268 0.793 1.000 0.800 CB 0.997 11 residues pruned to eliminate duplicates Z: 8 17.053 2.002 0.476 0.893 1.000 0.857 N 1.566 8 residues pruned to eliminate duplicates Z: 6 2.306 1.553 0.227 0.299 0.800 0.400 CB 0.846 Z: 21 20.850 2.058 0.961 0.406 0.900 0.700 CB 1.417 21 residues pruned to eliminate duplicates Z: 16 21.414 2.047 0.561 0.744 1.000 0.733 CB 1.390 16 residues pruned to eliminate duplicates Z: 13 14.260 1.974 0.525 0.672 0.917 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 8 22.923 2.440 0.994 0.869 0.857 0.857 CA 1.517 8 residues pruned to eliminate duplicates Z: 8 4.066 1.937 0.272 0.420 0.571 0.429 CB 1.187 Z: 9 5.225 1.511 0.155 0.810 0.875 0.750 CB 0.923 Z: 9 11.743 1.622 0.637 0.895 1.000 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 17 26.957 2.333 0.834 0.582 0.875 0.688 CB 1.664 17 residues pruned to eliminate duplicates Z: 47 34.544 2.196 0.496 0.524 0.891 0.391 CB 1.698 47 residues pruned to eliminate duplicates Z: 13 27.438 2.156 0.769 0.854 1.000 0.583 CA 1.534 13 residues pruned to eliminate duplicates Z: 11 10.212 1.816 0.234 0.795 0.900 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 10 7.793 1.643 0.337 0.709 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 41 40.404 2.149 0.802 0.721 0.925 0.500 CB 1.461 40 residues pruned to eliminate duplicates Z: 18 15.810 1.936 0.770 0.528 0.824 0.471 CB 1.322 18 residues pruned to eliminate duplicates Z: 19 28.110 2.265 0.484 0.880 0.944 0.722 CB 1.513 19 residues pruned to eliminate duplicates Z: 8 8.729 1.799 0.342 0.841 1.000 0.714 CB 1.019 9 residues pruned to eliminate duplicates Z: 13 20.414 2.178 0.847 0.750 0.917 0.417 CA 1.279 13 residues pruned to eliminate duplicates Z: 7 5.299 2.203 -0.134 0.453 1.000 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 15 12.400 2.060 0.573 0.528 0.786 0.357 CB 1.267 15 residues pruned to eliminate duplicates Z: 10 11.287 1.717 0.413 0.847 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates 6 1.644 1.498 0.117 0.314 0.600 0.600 N 0.899 ? Z: 10 8.484 1.660 -0.001 0.854 0.889 0.778 CA 1.417 8 residues pruned to eliminate duplicates Z: 11 12.702 1.852 0.424 0.776 0.800 0.400 CB 1.492 11 residues pruned to eliminate duplicates Z: 7 9.515 1.582 0.386 0.842 1.000 0.833 O 1.320 7 residues pruned to eliminate duplicates Z: 42 38.050 2.250 0.756 0.564 0.976 0.756 CB 1.449 42 residues pruned to eliminate duplicates Z: 6 2.429 1.189 0.709 0.436 0.600 0.400 N 0.952 Z: 10 10.477 1.774 0.547 0.900 1.000 0.889 CB 0.909 10 residues pruned to eliminate duplicates Z: 6 10.159 2.019 0.360 0.727 1.000 0.800 CB 1.349 6 residues pruned to eliminate duplicates Z: 6 3.148 1.705 0.283 0.743 0.800 0.400 CB 0.647 Z: 41 47.838 2.286 0.807 0.635 0.975 0.675 CA 1.655 41 residues pruned to eliminate duplicates Z: 13 17.145 1.832 0.851 0.631 0.917 0.417 CA 1.407 13 residues pruned to eliminate duplicates Z: 23 18.262 1.961 0.577 0.597 0.864 0.727 CB 1.329 23 residues pruned to eliminate duplicates Z: 11 13.564 2.008 0.509 0.672 1.000 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 38 40.658 2.231 0.792 0.687 0.946 0.541 CB 1.488 42 residues pruned to eliminate duplicates Z: 21 17.725 2.013 0.344 0.507 0.850 0.800 CB 1.712 21 residues pruned to eliminate duplicates Z: 19 30.493 2.339 0.773 0.846 0.889 0.667 CB 1.450 19 residues pruned to eliminate duplicates 6 1.691 1.683 0.008 0.209 0.600 0.400 CB 1.048 ? Z: 59 47.801 2.171 0.840 0.584 0.931 0.517 CB 1.557 59 residues pruned to eliminate duplicates Z: 12 11.507 1.824 0.393 0.778 0.909 0.636 CB 1.176 12 residues pruned to eliminate duplicates Z: 10 10.176 1.889 0.089 0.802 0.889 0.889 CB 1.425 10 residues pruned to eliminate duplicates Z: 11 5.656 1.862 0.531 0.381 0.800 0.500 CB 0.890 11 residues pruned to eliminate duplicates Z: 19 24.738 2.295 0.278 0.900 0.889 0.722 CB 1.598 19 residues pruned to eliminate duplicates Z: 26 21.077 2.038 0.614 0.666 0.880 0.640 CB 1.249 26 residues pruned to eliminate duplicates Z: 9 7.216 1.643 0.240 0.705 0.750 0.750 CB 1.385 9 residues pruned to eliminate duplicates Z: 7 5.423 1.727 -0.035 0.612 1.000 0.500 CB 1.195 Z: 7 5.172 1.860 -0.108 0.586 0.833 0.667 C 1.407 Z: 42 23.573 2.058 0.730 0.442 0.756 0.341 CB 1.452 42 residues pruned to eliminate duplicates Z: 10 9.414 1.745 0.213 0.688 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 20.865 1.980 0.773 0.796 0.909 0.727 CB 1.521 12 residues pruned to eliminate duplicates Z: 6 5.458 1.657 0.590 0.604 0.800 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 30 10.804 1.951 0.484 0.335 0.793 0.345 CB 1.047 30 residues pruned to eliminate duplicates Z: 40 33.454 2.152 0.698 0.690 0.897 0.590 CB 1.373 40 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 12.671 1.866 0.754 0.508 0.812 0.562 CB 1.182 17 residues pruned to eliminate duplicates Z: 17 8.111 1.817 0.579 0.506 0.750 0.500 CB 0.937 17 residues pruned to eliminate duplicates Z: 20 14.128 1.784 0.614 0.558 0.895 0.579 CB 1.188 21 residues pruned to eliminate duplicates Z: 13 26.811 2.170 0.747 0.870 1.000 0.833 CB 1.491 12 residues pruned to eliminate duplicates Z: 14 30.095 2.164 1.042 0.869 0.923 0.769 CA 1.495 14 residues pruned to eliminate duplicates Z: 27 36.181 2.250 0.811 0.585 1.000 0.731 CB 1.606 27 residues pruned to eliminate duplicates Z: 37 34.579 2.265 0.650 0.537 0.972 0.667 CB 1.529 37 residues pruned to eliminate duplicates Z: 42 35.956 2.238 0.714 0.558 0.951 0.732 CB 1.454 42 residues pruned to eliminate duplicates Z: 42 35.895 2.243 0.634 0.569 0.976 0.707 CB 1.466 42 residues pruned to eliminate duplicates Z: 42 36.742 2.282 0.598 0.555 0.976 0.756 CB 1.528 42 residues pruned to eliminate duplicates Z: 13 27.759 2.185 0.781 0.878 1.000 0.750 CB 1.495 13 residues pruned to eliminate duplicates Z: 13 28.240 2.185 0.794 0.889 1.000 0.917 CB 1.497 13 residues pruned to eliminate duplicates Z: 42 37.474 2.264 0.671 0.553 0.976 0.707 CB 1.505 42 residues pruned to eliminate duplicates Z: 32 33.704 2.228 0.675 0.541 1.000 0.645 CB 1.558 32 residues pruned to eliminate duplicates Z: 37 38.042 2.308 0.692 0.545 0.972 0.639 CB 1.599 38 residues pruned to eliminate duplicates Z: 18 23.955 2.061 0.591 0.712 0.941 0.824 CB 1.554 18 residues pruned to eliminate duplicates Z: 27 36.228 2.285 0.836 0.563 1.000 0.692 CB 1.593 27 residues pruned to eliminate duplicates Z: 38 33.613 2.257 0.613 0.523 0.946 0.568 CB 1.568 38 residues pruned to eliminate duplicates Z: 42 36.778 2.258 0.755 0.531 0.951 0.610 CB 1.478 42 residues pruned to eliminate duplicates Z: 37 36.453 2.288 0.599 0.545 0.972 0.694 CB 1.635 37 residues pruned to eliminate duplicates Z: 43 31.236 2.224 0.553 0.524 0.929 0.714 CB 1.467 43 residues pruned to eliminate duplicates Z: 40 33.892 2.270 0.646 0.544 0.923 0.744 CB 1.507 40 residues pruned to eliminate duplicates Z: 38 35.001 2.244 0.698 0.532 0.946 0.676 CB 1.548 38 residues pruned to eliminate duplicates Z: 38 34.691 2.270 0.600 0.542 0.946 0.757 CB 1.592 38 residues pruned to eliminate duplicates Z: 42 35.102 2.255 0.652 0.543 0.951 0.756 CB 1.483 42 residues pruned to eliminate duplicates Z: 29 26.378 2.173 0.573 0.530 0.893 0.786 CA 1.585 29 residues pruned to eliminate duplicates Z: 38 34.068 2.247 0.627 0.509 0.973 0.730 CB 1.561 38 residues pruned to eliminate duplicates Z: 42 28.635 2.215 0.453 0.498 0.951 0.732 CB 1.463 42 residues pruned to eliminate duplicates Z: 38 32.371 2.252 0.568 0.513 0.973 0.622 CB 1.529 38 residues pruned to eliminate duplicates Z: 42 31.605 2.249 0.514 0.534 0.976 0.707 CB 1.438 42 residues pruned to eliminate duplicates Z: 42 31.832 2.252 0.638 0.516 0.927 0.707 CB 1.431 42 residues pruned to eliminate duplicates Z: 40 37.188 2.268 0.760 0.510 0.949 0.641 CB 1.557 40 residues pruned to eliminate duplicates Z: 38 37.045 2.264 0.795 0.509 0.946 0.676 CB 1.569 38 residues pruned to eliminate duplicates Z: 41 35.581 2.260 0.660 0.550 0.975 0.700 CB 1.465 41 residues pruned to eliminate duplicates Z: 44 34.865 2.219 0.620 0.544 0.977 0.674 CB 1.451 44 residues pruned to eliminate duplicates Z: 43 26.830 2.184 0.457 0.507 0.905 0.738 CB 1.429 43 residues pruned to eliminate duplicates Z: 38 35.549 2.264 0.689 0.509 0.946 0.703 CB 1.601 38 residues pruned to eliminate duplicates Z: 38 35.784 2.246 0.731 0.515 0.946 0.649 CB 1.576 38 residues pruned to eliminate duplicates Z: 42 31.531 2.235 0.571 0.550 0.951 0.756 CB 1.404 42 residues pruned to eliminate duplicates Z: 15 14.172 2.149 0.659 0.542 0.929 0.714 CB 1.098 15 residues pruned to eliminate duplicates Z: 11 7.041 1.876 0.345 0.549 0.900 0.700 CB 0.935 9 residues pruned to eliminate duplicates Z: 6 5.303 1.474 0.499 0.375 1.000 0.400 CA 1.226 6 residues pruned to eliminate duplicates Z: 8 12.112 1.913 0.487 0.681 1.000 0.857 CB 1.362 7 residues pruned to eliminate duplicates Z: 7 8.291 1.659 0.627 0.498 1.000 0.500 CA 1.257 7 residues pruned to eliminate duplicates Z: 9 16.318 2.378 0.787 0.556 0.750 0.750 CA 1.715 9 residues pruned to eliminate duplicates Z: 26 22.812 2.189 0.621 0.518 0.760 0.440 CB 1.662 26 residues pruned to eliminate duplicates Z: 26 34.123 2.251 0.851 0.583 0.880 0.400 CB 1.719 21 residues pruned to eliminate duplicates Z: 6 6.012 1.563 0.621 0.431 1.000 0.800 O 1.141 5 residues pruned to eliminate duplicates Z: 16 15.841 2.111 0.563 0.595 0.733 0.267 CA 1.544 16 residues pruned to eliminate duplicates Z: 47 41.853 2.346 0.649 0.550 0.826 0.609 CB 1.839 47 residues pruned to eliminate duplicates Z: 46 44.770 2.337 0.724 0.587 0.844 0.467 CB 1.804 46 residues pruned to eliminate duplicates Z: 11 14.280 2.249 0.540 0.645 0.800 0.400 CB 1.423 11 residues pruned to eliminate duplicates Z: 20 12.336 2.059 0.573 0.410 0.684 0.263 CB 1.403 20 residues pruned to eliminate duplicates Z: 22 19.288 2.131 0.762 0.457 0.762 0.476 CB 1.538 18 residues pruned to eliminate duplicates Z: 13 15.188 2.086 0.769 0.665 0.750 0.500 CA 1.359 13 residues pruned to eliminate duplicates Z: 47 45.668 2.317 0.807 0.541 0.891 0.478 CB 1.733 47 residues pruned to eliminate duplicates Z: 46 42.886 2.274 0.735 0.495 0.889 0.489 CA 1.833 46 residues pruned to eliminate duplicates Z: 45 49.091 2.331 0.881 0.592 0.841 0.545 CA 1.839 50 residues pruned to eliminate duplicates Z: 16 26.381 2.162 0.991 0.714 1.000 0.533 CA 1.303 16 residues pruned to eliminate duplicates Z: 36 42.836 2.382 0.866 0.532 0.886 0.629 CA 1.782 36 residues pruned to eliminate duplicates Z: 45 45.377 2.242 0.951 0.549 0.886 0.500 CB 1.681 45 residues pruned to eliminate duplicates Z: 37 51.616 2.388 0.918 0.591 0.917 0.611 CA 1.878 37 residues pruned to eliminate duplicates Z: 37 50.865 2.336 0.925 0.617 0.917 0.694 CB 1.842 37 residues pruned to eliminate duplicates Z: 37 48.482 2.375 0.987 0.552 0.889 0.611 CA 1.831 37 residues pruned to eliminate duplicates Z: 46 50.837 2.360 0.851 0.612 0.867 0.644 CB 1.801 46 residues pruned to eliminate duplicates Z: 11 26.016 2.260 0.724 0.704 1.000 0.400 CB 1.754 11 residues pruned to eliminate duplicates Z: 69 46.621 2.234 0.771 0.501 0.882 0.456 CB 1.617 69 residues pruned to eliminate duplicates Z: 36 52.805 2.330 1.062 0.607 0.971 0.629 CA 1.728 36 residues pruned to eliminate duplicates Z: 36 40.544 2.359 0.795 0.553 0.857 0.486 CA 1.794 36 residues pruned to eliminate duplicates Z: 45 55.856 2.329 0.932 0.614 0.932 0.500 CA 1.803 45 residues pruned to eliminate duplicates Z: 45 45.483 2.339 0.853 0.562 0.818 0.409 CA 1.822 45 residues pruned to eliminate duplicates Z: 45 48.255 2.353 0.962 0.536 0.841 0.455 CB 1.808 45 residues pruned to eliminate duplicates Z: 39 44.222 2.273 0.904 0.523 0.921 0.579 CA 1.759 39 residues pruned to eliminate duplicates Z: 40 45.899 2.329 0.940 0.534 0.872 0.462 CA 1.805 40 residues pruned to eliminate duplicates Z: 45 44.001 2.355 0.764 0.553 0.864 0.523 CB 1.756 45 residues pruned to eliminate duplicates Z: 51 49.931 2.322 0.984 0.545 0.820 0.560 CB 1.789 51 residues pruned to eliminate duplicates Z: 48 46.532 2.237 0.899 0.539 0.915 0.638 CB 1.681 48 residues pruned to eliminate duplicates Z: 38 49.688 2.340 0.976 0.568 0.919 0.541 CB 1.800 38 residues pruned to eliminate duplicates Z: 37 46.121 2.282 1.061 0.566 0.861 0.500 CB 1.780 37 residues pruned to eliminate duplicates Z: 38 43.235 2.306 0.987 0.558 0.838 0.459 CB 1.749 38 residues pruned to eliminate duplicates Z: 37 46.180 2.326 0.986 0.573 0.917 0.667 CA 1.695 37 residues pruned to eliminate duplicates Z: 45 48.219 2.340 0.855 0.561 0.886 0.500 CA 1.781 45 residues pruned to eliminate duplicates Z: 49 46.264 2.261 0.840 0.504 0.896 0.667 CA 1.784 45 residues pruned to eliminate duplicates Z: 15 21.710 2.245 0.533 0.591 0.857 0.500 CB 1.802 15 residues pruned to eliminate duplicates Z: 45 41.514 2.319 0.743 0.498 0.909 0.545 CA 1.706 45 residues pruned to eliminate duplicates Z: 36 43.490 2.321 0.843 0.540 0.943 0.543 CA 1.752 36 residues pruned to eliminate duplicates Z: 58 50.805 2.241 0.878 0.554 0.877 0.561 CA 1.731 58 residues pruned to eliminate duplicates Z: 44 45.863 2.283 0.738 0.585 0.930 0.581 CA 1.747 44 residues pruned to eliminate duplicates Z: 49 42.484 2.259 0.774 0.501 0.938 0.458 CB 1.631 49 residues pruned to eliminate duplicates Z: 9 5.661 1.496 0.540 0.490 0.750 0.625 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 7.827 1.836 0.467 0.848 1.000 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 16 10.370 1.774 0.433 0.426 0.933 0.667 CB 1.219 16 residues pruned to eliminate duplicates Z: 7 6.695 1.891 0.215 0.543 1.000 0.167 CB 1.140 7 residues pruned to eliminate duplicates Z: 16 11.702 1.895 0.414 0.460 0.867 0.733 CB 1.355 18 residues pruned to eliminate duplicates Z: 6 5.629 1.468 0.685 0.394 1.000 0.800 C 1.138 6 residues pruned to eliminate duplicates Z: 14 11.622 1.935 0.465 0.455 0.923 0.462 CB 1.290 14 residues pruned to eliminate duplicates Z: 16 9.541 1.788 0.448 0.421 0.800 0.467 CB 1.291 16 residues pruned to eliminate duplicates Z: 15 11.782 1.875 0.528 0.432 0.929 0.500 CB 1.270 15 residues pruned to eliminate duplicates Z: 8 14.729 2.042 1.049 0.673 1.000 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 15 10.557 2.097 0.330 0.486 0.857 0.500 CB 1.197 15 residues pruned to eliminate duplicates Z: 21 10.488 1.977 0.347 0.413 0.850 0.550 CB 1.134 21 residues pruned to eliminate duplicates Z: 18 13.702 2.043 0.520 0.479 0.941 0.471 CB 1.162 18 residues pruned to eliminate duplicates Z: 27 10.685 1.901 0.437 0.461 0.808 0.615 CB 0.989 31 residues pruned to eliminate duplicates Z: 7 7.650 1.766 0.383 0.707 0.833 0.667 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 5.750 2.059 0.435 0.357 0.833 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 2.774 1.939 0.133 0.303 0.714 0.429 CB 0.832 8 residues pruned to eliminate duplicates Z: 49 33.363 2.196 0.461 0.558 0.854 0.521 CB 1.660 49 residues pruned to eliminate duplicates Z: 49 38.389 2.195 0.582 0.581 0.896 0.521 CB 1.649 49 residues pruned to eliminate duplicates Z: 62 38.916 2.185 0.552 0.571 0.885 0.475 CB 1.549 62 residues pruned to eliminate duplicates Z: 49 35.387 2.201 0.479 0.553 0.896 0.500 CB 1.663 49 residues pruned to eliminate duplicates Z: 46 40.709 2.231 0.600 0.593 0.911 0.556 CB 1.708 46 residues pruned to eliminate duplicates Z: 30 33.429 2.296 0.644 0.551 0.897 0.517 CA 1.746 30 residues pruned to eliminate duplicates Z: 44 44.504 2.260 0.717 0.574 0.953 0.558 CB 1.708 44 residues pruned to eliminate duplicates Z: 44 41.537 2.269 0.530 0.595 0.930 0.535 CA 1.791 44 residues pruned to eliminate duplicates Z: 47 39.938 2.245 0.599 0.573 0.935 0.674 CB 1.635 47 residues pruned to eliminate duplicates Z: 45 47.145 2.289 0.685 0.618 0.955 0.614 CB 1.726 45 residues pruned to eliminate duplicates Z: 50 40.197 2.220 0.695 0.545 0.878 0.571 CB 1.664 57 residues pruned to eliminate duplicates Z: 48 40.397 2.233 0.684 0.555 0.894 0.489 CB 1.661 48 residues pruned to eliminate duplicates Z: 45 48.128 2.254 0.790 0.586 0.955 0.591 CA 1.735 45 residues pruned to eliminate duplicates Z: 51 35.165 2.176 0.629 0.533 0.820 0.520 CB 1.656 51 residues pruned to eliminate duplicates Z: 18 22.031 2.099 0.640 0.505 1.000 0.471 CB 1.544 18 residues pruned to eliminate duplicates Z: 46 42.226 2.251 0.660 0.567 0.956 0.556 CB 1.652 46 residues pruned to eliminate duplicates Z: 48 40.642 2.214 0.682 0.557 0.915 0.596 CB 1.646 48 residues pruned to eliminate duplicates Z: 38 39.237 2.218 0.606 0.577 0.973 0.703 CB 1.728 38 residues pruned to eliminate duplicates Z: 48 40.180 2.189 0.712 0.578 0.872 0.489 CB 1.664 48 residues pruned to eliminate duplicates Z: 45 40.939 2.257 0.677 0.585 0.864 0.568 CA 1.740 45 residues pruned to eliminate duplicates Z: 37 35.976 2.235 0.597 0.571 0.889 0.639 CA 1.764 37 residues pruned to eliminate duplicates Z: 46 44.580 2.227 0.644 0.604 0.933 0.600 CA 1.762 46 residues pruned to eliminate duplicates Z: 70 41.468 2.133 0.779 0.555 0.855 0.536 CB 1.459 70 residues pruned to eliminate duplicates Z: 46 43.840 2.240 0.736 0.579 0.933 0.511 CB 1.668 46 residues pruned to eliminate duplicates Z: 71 39.319 2.129 0.693 0.536 0.843 0.500 CB 1.494 71 residues pruned to eliminate duplicates Z: 46 46.855 2.275 0.732 0.623 0.956 0.578 CB 1.652 46 residues pruned to eliminate duplicates Z: 37 37.163 2.215 0.619 0.559 0.944 0.611 CB 1.727 37 residues pruned to eliminate duplicates Z: 45 40.621 2.244 0.657 0.578 0.932 0.591 CB 1.639 45 residues pruned to eliminate duplicates Z: 46 47.516 2.265 0.782 0.593 0.956 0.556 CB 1.680 46 residues pruned to eliminate duplicates Z: 37 39.665 2.214 0.827 0.572 0.917 0.611 CB 1.664 37 residues pruned to eliminate duplicates Z: 46 43.756 2.251 0.827 0.553 0.911 0.622 CA 1.654 46 residues pruned to eliminate duplicates Z: 26 29.975 2.245 0.765 0.569 0.880 0.680 CB 1.608 26 residues pruned to eliminate duplicates Z: 46 47.279 2.259 0.763 0.596 0.956 0.578 CA 1.690 46 residues pruned to eliminate duplicates Z: 47 46.043 2.231 0.785 0.595 0.935 0.543 CB 1.665 47 residues pruned to eliminate duplicates Z: 45 46.564 2.258 0.803 0.589 0.932 0.682 CB 1.699 45 residues pruned to eliminate duplicates Z: 32 36.359 2.287 0.724 0.554 0.935 0.516 CA 1.680 32 residues pruned to eliminate duplicates Z: 22 19.778 2.166 0.471 0.523 0.810 0.667 CB 1.636 22 residues pruned to eliminate duplicates Z: 46 41.424 2.227 0.802 0.560 0.889 0.667 CB 1.633 46 residues pruned to eliminate duplicates Z: 18 27.957 2.306 0.580 0.627 1.000 0.706 CB 1.652 18 residues pruned to eliminate duplicates Z: 44 44.513 2.260 0.790 0.612 0.930 0.628 CB 1.622 44 residues pruned to eliminate duplicates Z: 37 37.782 2.204 0.731 0.578 0.917 0.694 CB 1.671 37 residues pruned to eliminate duplicates Z: 45 37.433 2.201 0.710 0.529 0.886 0.477 CB 1.644 45 residues pruned to eliminate duplicates Z: 36 37.591 2.229 0.780 0.559 0.886 0.543 CB 1.707 36 residues pruned to eliminate duplicates Z: 18 17.310 2.164 0.449 0.569 0.882 0.706 CB 1.419 18 residues pruned to eliminate duplicates Z: 37 37.091 2.193 0.745 0.557 0.944 0.694 CB 1.619 37 residues pruned to eliminate duplicates Z: 46 46.546 2.256 0.715 0.610 0.956 0.622 CA 1.690 46 residues pruned to eliminate duplicates Z: 37 40.847 2.231 0.774 0.585 0.944 0.528 CA 1.678 37 residues pruned to eliminate duplicates Z: 47 45.485 2.246 0.730 0.564 0.957 0.609 CB 1.696 47 residues pruned to eliminate duplicates Z: 37 21.805 2.003 0.819 0.493 0.806 0.417 CB 1.247 38 residues pruned to eliminate duplicates Z: 10 15.958 1.800 0.806 0.643 0.889 0.556 CA 1.610 10 residues pruned to eliminate duplicates Z: 25 14.928 2.032 0.560 0.448 0.875 0.542 CB 1.159 25 residues pruned to eliminate duplicates Z: 33 19.400 1.934 0.736 0.426 0.844 0.531 CB 1.307 33 residues pruned to eliminate duplicates Z: 47 28.075 1.955 0.763 0.477 0.891 0.500 CB 1.379 47 residues pruned to eliminate duplicates Z: 6 18.022 1.995 0.781 0.819 1.000 0.400 CB 1.720 6 residues pruned to eliminate duplicates Z: 24 13.931 1.984 0.479 0.455 0.870 0.348 CB 1.192 24 residues pruned to eliminate duplicates Z: 33 29.627 2.214 0.554 0.573 0.969 0.656 CB 1.465 33 residues pruned to eliminate duplicates Z: 22 19.165 1.998 0.854 0.548 0.810 0.429 CB 1.332 22 residues pruned to eliminate duplicates Z: 6 5.837 1.627 0.528 0.302 1.000 0.800 CB 1.309 6 residues pruned to eliminate duplicates Z: 22 21.315 1.959 0.838 0.521 0.905 0.429 CB 1.398 22 residues pruned to eliminate duplicates Z: 7 4.718 1.390 1.221 0.457 0.833 0.500 CB 0.782 7 residues pruned to eliminate duplicates Z: 22 23.254 2.009 0.921 0.525 0.905 0.476 CB 1.417 22 residues pruned to eliminate duplicates Z: 22 21.730 2.015 0.878 0.528 0.905 0.524 CB 1.348 22 residues pruned to eliminate duplicates Z: 22 20.072 2.010 0.945 0.554 0.810 0.571 CB 1.313 22 residues pruned to eliminate duplicates Z: 21 27.047 2.026 1.060 0.563 0.950 0.750 CB 1.435 21 residues pruned to eliminate duplicates Z: 11 16.313 1.889 0.667 0.853 0.900 0.500 CA 1.346 11 residues pruned to eliminate duplicates Z: 55 33.767 2.155 0.719 0.511 0.852 0.481 CB 1.440 55 residues pruned to eliminate duplicates Z: 15 26.311 1.978 1.106 0.681 0.929 0.429 CB 1.539 15 residues pruned to eliminate duplicates Z: 79 42.819 2.086 0.839 0.535 0.859 0.564 CB 1.421 79 residues pruned to eliminate duplicates Z: 22 23.576 1.993 1.102 0.551 0.810 0.619 CB 1.444 22 residues pruned to eliminate duplicates Z: 23 21.284 1.943 1.030 0.515 0.909 0.409 CB 1.247 23 residues pruned to eliminate duplicates Z: 16 8.901 1.857 0.264 0.409 0.867 0.400 CB 1.243 16 residues pruned to eliminate duplicates Z: 12 8.281 1.706 0.298 0.440 0.909 0.455 CA 1.319 12 residues pruned to eliminate duplicates Z: 8 12.827 1.838 0.230 0.842 1.000 0.714 CA 1.598 8 residues pruned to eliminate duplicates Z: 11 11.669 1.797 0.198 0.682 1.000 0.500 CB 1.451 11 residues pruned to eliminate duplicates Z: 28 12.859 1.799 0.298 0.457 0.926 0.556 CB 1.196 28 residues pruned to eliminate duplicates Z: 9 9.991 1.673 0.248 0.842 0.875 0.500 CA 1.441 9 residues pruned to eliminate duplicates Z: 18 13.171 1.894 0.531 0.573 0.941 0.824 CB 1.091 18 residues pruned to eliminate duplicates Z: 50 50.689 2.319 0.705 0.684 0.959 0.673 CB 1.612 50 residues pruned to eliminate duplicates Z: 49 51.197 2.339 0.842 0.677 0.875 0.583 CB 1.665 49 residues pruned to eliminate duplicates Z: 49 53.573 2.341 0.736 0.695 0.958 0.604 CB 1.661 49 residues pruned to eliminate duplicates Z: 13 10.358 1.936 0.374 0.658 0.750 0.500 CB 1.295 13 residues pruned to eliminate duplicates Z: 9 20.730 2.094 0.681 0.880 1.000 0.625 CB 1.509 9 residues pruned to eliminate duplicates Z: 49 50.822 2.356 0.709 0.699 0.917 0.625 CB 1.658 49 residues pruned to eliminate duplicates Z: 49 49.676 2.335 0.795 0.705 0.896 0.667 CB 1.585 49 residues pruned to eliminate duplicates Z: 49 53.722 2.349 0.829 0.700 0.917 0.562 CB 1.641 49 residues pruned to eliminate duplicates Z: 49 52.801 2.348 0.834 0.685 0.938 0.521 CB 1.594 49 residues pruned to eliminate duplicates Z: 37 48.072 2.412 0.675 0.718 0.917 0.583 CB 1.775 37 residues pruned to eliminate duplicates Z: 49 52.628 2.333 0.755 0.687 0.938 0.604 CB 1.668 49 residues pruned to eliminate duplicates Z: 49 48.025 2.325 0.654 0.686 0.917 0.688 CB 1.658 49 residues pruned to eliminate duplicates Z: 48 56.275 2.391 0.808 0.697 0.936 0.638 CB 1.695 48 residues pruned to eliminate duplicates Z: 42 44.863 2.332 0.737 0.690 0.854 0.610 CB 1.703 42 residues pruned to eliminate duplicates Z: 25 39.531 2.382 1.064 0.627 0.875 0.583 CB 1.665 25 residues pruned to eliminate duplicates Z: 49 52.220 2.358 0.783 0.689 0.896 0.646 CB 1.684 49 residues pruned to eliminate duplicates Z: 34 47.225 2.466 0.759 0.663 0.939 0.636 CB 1.734 34 residues pruned to eliminate duplicates Z: 41 55.429 2.400 0.926 0.701 0.925 0.650 CB 1.707 41 residues pruned to eliminate duplicates Z: 33 47.558 2.440 0.682 0.679 0.969 0.688 CB 1.793 33 residues pruned to eliminate duplicates Z: 13 36.427 2.310 1.143 0.821 1.000 0.500 CA 1.609 13 residues pruned to eliminate duplicates Z: 48 53.854 2.390 0.797 0.699 0.894 0.681 CB 1.707 48 residues pruned to eliminate duplicates Z: 48 50.387 2.386 0.635 0.700 0.936 0.596 CB 1.678 48 residues pruned to eliminate duplicates Z: 43 50.127 2.346 0.847 0.669 0.905 0.571 CB 1.688 43 residues pruned to eliminate duplicates Z: 44 51.987 2.302 0.871 0.662 0.953 0.605 CB 1.660 44 residues pruned to eliminate duplicates Z: 41 56.184 2.389 0.728 0.695 1.000 0.625 CB 1.801 41 residues pruned to eliminate duplicates Z: 34 53.690 2.426 0.923 0.683 0.970 0.697 CB 1.746 33 residues pruned to eliminate duplicates Z: 19 27.939 2.274 0.466 0.875 0.944 0.778 CB 1.521 19 residues pruned to eliminate duplicates Z: 49 52.612 2.357 0.789 0.677 0.917 0.583 CB 1.669 49 residues pruned to eliminate duplicates Z: 49 50.597 2.354 0.721 0.692 0.917 0.625 CB 1.651 49 residues pruned to eliminate duplicates Z: 49 52.887 2.319 0.741 0.695 0.958 0.646 CB 1.651 49 residues pruned to eliminate duplicates Z: 49 52.362 2.344 0.715 0.701 0.938 0.667 CB 1.669 49 residues pruned to eliminate duplicates Z: 49 52.550 2.363 0.776 0.685 0.917 0.646 CB 1.664 49 residues pruned to eliminate duplicates Z: 49 52.832 2.341 0.812 0.680 0.917 0.542 CB 1.663 49 residues pruned to eliminate duplicates Z: 49 52.451 2.336 0.768 0.686 0.958 0.562 CB 1.613 49 residues pruned to eliminate duplicates Z: 48 58.349 2.380 0.877 0.702 0.957 0.511 CB 1.655 49 residues pruned to eliminate duplicates Z: 16 35.900 2.375 0.726 0.919 1.000 0.533 CB 1.593 16 residues pruned to eliminate duplicates Z: 49 56.158 2.347 0.889 0.683 0.938 0.625 CB 1.649 49 residues pruned to eliminate duplicates Z: 19 29.582 2.316 0.689 0.843 0.889 0.500 CB 1.492 19 residues pruned to eliminate duplicates Z: 44 50.772 2.308 0.966 0.648 0.907 0.674 CB 1.639 44 residues pruned to eliminate duplicates Z: 49 58.093 2.347 0.951 0.691 0.938 0.646 CB 1.640 49 residues pruned to eliminate duplicates Z: 49 55.704 2.356 0.873 0.696 0.917 0.625 CB 1.662 49 residues pruned to eliminate duplicates Z: 49 57.205 2.355 0.898 0.685 0.958 0.667 CB 1.626 49 residues pruned to eliminate duplicates Z: 49 58.674 2.340 0.964 0.697 0.958 0.667 CB 1.606 49 residues pruned to eliminate duplicates Z: 11 16.459 1.802 0.740 0.794 0.900 0.500 CB 1.426 11 residues pruned to eliminate duplicates Z: 41 53.089 2.342 0.942 0.695 0.925 0.600 CB 1.670 41 residues pruned to eliminate duplicates Z: 49 55.827 2.341 0.911 0.692 0.938 0.583 CB 1.612 49 residues pruned to eliminate duplicates Z: 49 59.310 2.352 0.969 0.709 0.938 0.604 CB 1.631 49 residues pruned to eliminate duplicates Z: 48 60.681 2.369 0.972 0.711 0.979 0.468 CB 1.599 48 residues pruned to eliminate duplicates Z: 14 25.251 2.145 0.896 0.715 0.923 0.538 CA 1.536 20 residues pruned to eliminate duplicates Z: 13 19.358 2.115 0.825 0.734 1.000 0.500 CA 1.173 13 residues pruned to eliminate duplicates Z: 44 39.648 2.157 0.731 0.703 0.953 0.651 CB 1.412 40 residues pruned to eliminate duplicates Z: 11 25.389 2.140 0.946 0.835 1.000 0.500 CB 1.444 11 residues pruned to eliminate duplicates Z: 44 35.911 2.108 0.746 0.641 0.953 0.558 CB 1.368 44 residues pruned to eliminate duplicates Z: 40 34.119 2.182 0.676 0.674 0.923 0.590 CB 1.378 40 residues pruned to eliminate duplicates Z: 39 40.581 2.251 0.689 0.721 0.921 0.684 CB 1.540 39 residues pruned to eliminate duplicates Z: 46 37.015 2.141 0.635 0.707 0.933 0.667 CB 1.399 46 residues pruned to eliminate duplicates Z: 12 18.010 2.079 0.715 0.793 0.909 0.636 CA 1.296 12 residues pruned to eliminate duplicates Z: 42 36.965 2.202 0.606 0.696 0.951 0.610 CB 1.435 42 residues pruned to eliminate duplicates Z: 41 39.554 2.225 0.509 0.697 0.975 0.650 CB 1.596 41 residues pruned to eliminate duplicates Z: 44 43.869 2.195 0.819 0.696 0.977 0.512 CB 1.434 44 residues pruned to eliminate duplicates Z: 21 23.672 2.244 0.315 0.766 0.900 0.800 CB 1.575 21 residues pruned to eliminate duplicates Z: 46 35.737 2.142 0.571 0.704 0.933 0.622 CB 1.409 44 residues pruned to eliminate duplicates Z: 20 26.125 2.209 0.325 0.848 0.947 0.684 CA 1.604 20 residues pruned to eliminate duplicates Z: 47 34.845 2.132 0.619 0.678 0.913 0.630 CB 1.384 47 residues pruned to eliminate duplicates Z: 15 21.936 2.257 0.248 0.909 0.929 0.786 CB 1.590 15 residues pruned to eliminate duplicates Z: 41 41.826 2.217 0.706 0.686 0.950 0.650 CB 1.552 41 residues pruned to eliminate duplicates Z: 45 38.486 2.164 0.712 0.684 0.932 0.523 CB 1.420 45 residues pruned to eliminate duplicates Z: 44 38.761 2.193 0.743 0.686 0.907 0.674 CB 1.438 46 residues pruned to eliminate duplicates Z: 19 34.578 2.331 0.686 0.879 0.944 0.556 CB 1.592 19 residues pruned to eliminate duplicates Z: 46 40.585 2.161 0.714 0.698 0.956 0.689 CB 1.427 44 residues pruned to eliminate duplicates Z: 19 34.290 2.362 0.597 0.915 0.944 0.722 CB 1.603 19 residues pruned to eliminate duplicates Z: 46 41.225 2.165 0.815 0.697 0.933 0.689 CB 1.400 46 residues pruned to eliminate duplicates Z: 42 41.606 2.205 0.803 0.677 0.951 0.683 CB 1.459 47 residues pruned to eliminate duplicates Z: 19 39.991 2.339 0.793 0.878 1.000 0.556 CB 1.632 19 residues pruned to eliminate duplicates Z: 41 44.371 2.226 0.867 0.704 0.925 0.525 CB 1.515 41 residues pruned to eliminate duplicates Z: 56 36.384 2.051 0.707 0.628 0.945 0.564 CB 1.314 65 residues pruned to eliminate duplicates Z: 20 34.770 2.227 0.782 0.844 0.947 0.684 CB 1.578 20 residues pruned to eliminate duplicates Z: 46 39.966 2.135 0.790 0.703 0.978 0.489 CB 1.325 46 residues pruned to eliminate duplicates Z: 25 32.058 2.210 0.925 0.774 0.917 0.500 CB 1.317 25 residues pruned to eliminate duplicates Z: 45 41.053 2.142 0.742 0.702 0.977 0.727 CB 1.412 45 residues pruned to eliminate duplicates Z: 7 7.566 1.844 0.832 0.769 0.833 0.500 CB 0.865 7 residues pruned to eliminate duplicates Z: 38 38.613 2.199 0.851 0.702 0.892 0.541 CB 1.454 38 residues pruned to eliminate duplicates Z: 39 44.546 2.237 0.757 0.725 0.974 0.500 CB 1.541 39 residues pruned to eliminate duplicates Z: 8 4.544 1.587 0.465 0.664 0.857 0.429 CB 0.741 8 residues pruned to eliminate duplicates Z: 44 39.115 2.148 0.749 0.662 0.977 0.558 CB 1.399 44 residues pruned to eliminate duplicates Z: 45 35.253 2.148 0.633 0.678 0.932 0.545 CB 1.380 45 residues pruned to eliminate duplicates Z: 46 32.289 2.125 0.575 0.662 0.889 0.622 CB 1.392 46 residues pruned to eliminate duplicates Z: 45 34.227 2.148 0.612 0.684 0.909 0.545 CB 1.384 45 residues pruned to eliminate duplicates Z: 45 35.146 2.145 0.636 0.699 0.932 0.614 CB 1.351 45 residues pruned to eliminate duplicates Z: 14 22.727 2.038 0.652 0.771 1.000 0.692 CB 1.474 14 residues pruned to eliminate duplicates Z: 13 22.077 2.071 0.910 0.771 0.917 0.667 CB 1.383 13 residues pruned to eliminate duplicates Z: 21 17.086 2.040 0.456 0.597 0.900 0.650 CB 1.302 21 residues pruned to eliminate duplicates Z: 19 21.033 2.134 0.580 0.610 0.944 0.722 CB 1.403 19 residues pruned to eliminate duplicates Z: 13 21.580 2.101 0.731 0.651 1.000 0.583 CB 1.488 13 residues pruned to eliminate duplicates Z: 18 21.355 2.133 0.484 0.633 0.941 0.529 CB 1.534 18 residues pruned to eliminate duplicates Z: 18 22.848 2.136 0.576 0.616 1.000 0.706 CB 1.474 18 residues pruned to eliminate duplicates Z: 20 21.657 2.046 0.579 0.620 1.000 0.684 CB 1.373 20 residues pruned to eliminate duplicates Z: 20 20.714 2.029 0.604 0.623 0.947 0.632 CB 1.372 20 residues pruned to eliminate duplicates Z: 43 27.340 1.944 0.640 0.558 0.952 0.667 CB 1.313 43 residues pruned to eliminate duplicates Z: 19 23.855 2.079 0.577 0.638 1.000 0.722 CB 1.507 19 residues pruned to eliminate duplicates Z: 23 25.092 2.094 0.681 0.559 1.000 0.727 CB 1.435 23 residues pruned to eliminate duplicates Z: 19 23.440 2.111 0.675 0.622 1.000 0.833 CB 1.393 19 residues pruned to eliminate duplicates Z: 25 24.579 2.079 0.575 0.586 1.000 0.708 CB 1.412 25 residues pruned to eliminate duplicates Z: 18 27.143 2.113 0.685 0.681 1.000 0.647 CB 1.566 18 residues pruned to eliminate duplicates Z: 28 23.075 1.998 0.551 0.532 1.000 0.778 CB 1.388 28 residues pruned to eliminate duplicates Z: 30 23.464 1.938 0.696 0.539 1.000 0.724 CB 1.276 30 residues pruned to eliminate duplicates Z: 31 19.943 1.932 0.443 0.507 1.000 0.667 CB 1.296 31 residues pruned to eliminate duplicates Z: 42 28.814 1.974 0.653 0.567 0.976 0.756 CB 1.324 42 residues pruned to eliminate duplicates Z: 36 25.254 1.967 0.633 0.560 0.971 0.629 CB 1.291 36 residues pruned to eliminate duplicates Z: 36 24.329 1.949 0.628 0.532 0.971 0.714 CB 1.293 36 residues pruned to eliminate duplicates Z: 42 25.070 1.974 0.613 0.523 0.927 0.683 CB 1.296 42 residues pruned to eliminate duplicates Z: 30 12.811 1.804 0.497 0.470 0.897 0.586 CB 1.013 55 residues pruned to eliminate duplicates Z: 6 2.812 1.459 0.746 0.315 1.000 0.600 CB 0.605 Z: 13 9.025 1.772 0.291 0.750 0.917 0.833 CB 0.994 Z: 10 14.273 1.921 0.423 0.768 1.000 0.778 CB 1.373 13 residues pruned to eliminate duplicates Z: 11 11.913 1.918 0.397 0.755 0.800 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 10 13.522 1.827 0.629 0.737 0.889 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 11 10.318 1.871 0.243 0.744 0.900 0.700 CB 1.253 10 residues pruned to eliminate duplicates Z: 12 11.662 1.863 0.261 0.737 1.000 0.727 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 9.777 1.842 0.330 0.671 0.909 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 4.860 1.663 0.178 0.470 0.800 0.300 CB 1.010 11 residues pruned to eliminate duplicates Z: 10 7.212 1.784 0.223 0.713 0.778 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 23 17.301 2.142 0.530 0.470 0.864 0.455 CB 1.344 13 residues pruned to eliminate duplicates Z: 18 15.234 2.122 0.467 0.437 0.882 0.647 CB 1.435 18 residues pruned to eliminate duplicates Z: 30 20.260 1.999 0.486 0.549 0.897 0.655 CB 1.347 33 residues pruned to eliminate duplicates Z: 6 3.792 1.602 1.173 0.293 0.800 0.600 CB 0.768 6 residues pruned to eliminate duplicates Z: 21 16.101 1.916 0.598 0.532 0.850 0.600 CB 1.340 21 residues pruned to eliminate duplicates Z: 27 14.766 2.017 0.555 0.459 0.769 0.462 CB 1.252 27 residues pruned to eliminate duplicates Z: 19 16.397 2.096 0.504 0.515 0.944 0.722 CB 1.279 19 residues pruned to eliminate duplicates Z: 27 23.978 2.129 0.628 0.517 0.962 0.538 CB 1.388 24 residues pruned to eliminate duplicates Z: 25 21.946 2.157 0.589 0.536 0.917 0.625 CB 1.376 25 residues pruned to eliminate duplicates Z: 26 18.423 2.033 0.458 0.458 0.920 0.600 CB 1.410 26 residues pruned to eliminate duplicates Z: 28 18.882 1.987 0.578 0.494 0.889 0.556 CB 1.312 28 residues pruned to eliminate duplicates Z: 12 14.533 2.180 0.264 0.684 1.000 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 20 5.756 1.885 0.152 0.368 0.737 0.421 CB 0.951 20 residues pruned to eliminate duplicates Z: 20 10.921 1.938 0.678 0.504 0.789 0.421 CB 0.972 20 residues pruned to eliminate duplicates Z: 14 8.655 1.946 0.600 0.461 0.692 0.462 CB 1.159 14 residues pruned to eliminate duplicates Z: 37 17.525 1.988 0.559 0.461 0.750 0.389 CB 1.308 37 residues pruned to eliminate duplicates Z: 31 22.687 2.047 0.569 0.522 0.933 0.700 CB 1.352 31 residues pruned to eliminate duplicates Z: 37 17.868 1.962 0.573 0.485 0.806 0.556 CB 1.216 37 residues pruned to eliminate duplicates Z: 30 23.535 2.108 0.551 0.560 0.931 0.655 CB 1.355 31 residues pruned to eliminate duplicates Z: 12 5.754 1.922 0.415 0.365 0.818 0.455 CB 0.902 12 residues pruned to eliminate duplicates Z: 23 11.271 2.004 0.475 0.432 0.864 0.500 CB 1.009 23 residues pruned to eliminate duplicates Z: 28 8.687 1.924 0.352 0.408 0.815 0.593 CB 0.869 28 residues pruned to eliminate duplicates Z: 22 8.963 1.924 0.420 0.374 0.810 0.429 CB 1.012 22 residues pruned to eliminate duplicates Z: 14 6.225 1.794 0.508 0.351 0.846 0.538 CB 0.887 14 residues pruned to eliminate duplicates Z: 23 10.754 1.792 0.519 0.524 0.864 0.636 CB 0.953 23 residues pruned to eliminate duplicates Z: 24 11.550 1.852 0.698 0.473 0.870 0.565 CB 0.905 24 residues pruned to eliminate duplicates Z: 20 10.248 1.886 0.370 0.530 0.947 0.579 CB 0.933 20 residues pruned to eliminate duplicates Z: 31 14.755 1.891 0.489 0.555 0.933 0.467 CB 0.972 31 residues pruned to eliminate duplicates Z: 18 10.969 1.835 0.494 0.609 1.000 0.647 CB 0.875 18 residues pruned to eliminate duplicates Z: 34 16.426 1.910 0.549 0.537 0.909 0.455 CB 1.025 34 residues pruned to eliminate duplicates Z: 30 14.823 1.923 0.652 0.478 0.897 0.483 CB 0.987 30 residues pruned to eliminate duplicates 393 residues left after pruning, divided into chains as follows: A: 43 B: 9 C: 13 D: 109 E: 48 F: 143 G: 11 H: 17 CC for partial structure against native data = 37.88 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.767 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.841, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.855, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.863, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.863, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, Connect. = 0.821 for dens.mod. cycle 9 = 0.300, Contrast = 0.862, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2174 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 32.800 2.389 0.662 0.792 1.000 0.583 CA 1.846 B: 14 27.791 2.227 0.975 0.808 0.923 0.538 CB 1.452 C: 12 32.262 2.409 0.691 0.794 1.000 0.727 CB 1.845 12 residues pruned to eliminate duplicates D: 15 30.168 2.224 0.738 0.747 0.929 0.786 N 1.803 15 residues pruned to eliminate duplicates E: 14 27.591 2.227 0.692 0.715 0.923 0.538 CA 1.811 14 residues pruned to eliminate duplicates F: 14 38.065 2.322 0.992 0.755 0.923 0.385 CA 1.971 13 residues pruned to eliminate duplicates G: 14 37.921 2.316 1.021 0.845 1.000 0.538 CA 1.670 14 residues pruned to eliminate duplicates H: 14 27.277 2.268 0.566 0.761 0.923 0.769 CA 1.829 14 residues pruned to eliminate duplicates I: 13 27.078 2.242 1.221 0.812 0.750 0.583 CB 1.596 13 residues pruned to eliminate duplicates J: 13 33.492 2.308 0.985 0.822 1.000 0.667 CA 1.596 K: 25 25.136 2.132 0.627 0.725 0.792 0.458 CB 1.526 25 residues pruned to eliminate duplicates L: 18 28.198 2.448 0.529 0.881 0.941 0.529 CB 1.405 M: 13 17.538 1.972 0.613 0.865 0.833 0.583 CB 1.398 N: 8 32.838 2.617 0.989 0.877 1.000 0.571 CB 1.732 8 residues pruned to eliminate duplicates O: 13 27.761 2.299 0.944 0.712 0.833 0.667 CB 1.776 13 residues pruned to eliminate duplicates P: 13 18.334 1.934 0.529 0.768 1.000 0.500 CB 1.411 14 residues pruned to eliminate duplicates Q: 17 18.066 2.373 0.113 0.880 0.938 0.812 CB 1.322 18 residues pruned to eliminate duplicates R: 13 29.320 2.272 0.988 0.804 0.917 0.750 CB 1.568 13 residues pruned to eliminate duplicates S: 37 47.998 2.359 0.875 0.576 0.917 0.667 CA 1.835 14 residues pruned to eliminate duplicates T: 19 27.508 2.270 0.405 0.924 0.889 0.722 CB 1.607 U: 19 34.412 2.309 0.684 0.886 0.944 0.611 CB 1.593 19 residues pruned to eliminate duplicates V: 9 26.925 2.322 1.022 0.894 0.875 0.625 CA 1.662 W: 13 32.590 2.287 0.962 0.826 1.000 0.750 CB 1.582 13 residues pruned to eliminate duplicates X: 41 38.885 2.362 0.592 0.553 0.975 0.800 CB 1.594 13 residues pruned to eliminate duplicates Y: 8 25.215 2.368 1.017 0.786 0.857 0.571 CA 1.810 8 residues pruned to eliminate duplicates Z: 18 29.907 2.438 0.589 0.883 0.941 0.706 CB 1.439 17 residues pruned to eliminate duplicates Z: 19 35.015 2.262 0.702 0.886 1.000 0.889 CA 1.546 19 residues pruned to eliminate duplicates Z: 20 26.659 2.215 0.464 0.884 0.895 0.526 CB 1.523 20 residues pruned to eliminate duplicates Z: 18 22.920 2.378 0.217 0.869 0.941 0.765 CB 1.492 18 residues pruned to eliminate duplicates Z: 17 26.719 2.426 0.528 0.811 0.875 0.625 CB 1.571 18 residues pruned to eliminate duplicates Z: 18 33.772 2.362 0.692 0.829 0.941 0.647 CB 1.639 18 residues pruned to eliminate duplicates Z: 21 26.223 2.180 0.375 0.821 0.950 0.800 CB 1.559 21 residues pruned to eliminate duplicates Z: 11 16.146 2.264 0.483 0.551 0.800 0.700 CA 1.809 Z: 16 23.275 2.154 0.495 0.758 0.933 0.667 CA 1.590 Z: 17 36.364 2.503 0.968 0.916 0.938 0.562 CB 1.390 17 residues pruned to eliminate duplicates Z: 47 46.119 2.262 0.826 0.513 0.935 0.630 CB 1.738 37 residues pruned to eliminate duplicates Z: 18 30.583 2.406 0.859 0.907 0.882 0.471 CB 1.337 18 residues pruned to eliminate duplicates Z: 38 43.433 2.331 0.750 0.526 0.919 0.595 CA 1.857 38 residues pruned to eliminate duplicates Z: 36 48.729 2.395 0.856 0.552 0.971 0.629 CA 1.812 36 residues pruned to eliminate duplicates Z: 13 27.031 2.235 0.998 0.797 0.833 0.833 CA 1.616 13 residues pruned to eliminate duplicates Z: 41 50.541 2.326 0.930 0.588 0.900 0.500 CA 1.818 45 residues pruned to eliminate duplicates Z: 8 16.217 2.078 1.382 0.621 0.857 0.857 CB 1.289 Z: 17 17.764 2.038 0.497 0.759 0.812 0.688 CA 1.424 17 residues pruned to eliminate duplicates Z: 6 7.583 1.950 -0.151 0.821 1.000 0.800 CB 1.551 6 residues pruned to eliminate duplicates Z: 11 19.787 2.111 0.662 0.527 1.000 0.600 CB 1.737 11 residues pruned to eliminate duplicates Z: 11 11.834 2.053 0.382 0.781 0.700 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 12 17.505 2.043 0.652 0.851 0.818 0.364 CA 1.415 Z: 17 37.321 2.420 0.826 0.887 1.000 0.688 CB 1.522 17 residues pruned to eliminate duplicates Z: 19 26.412 2.172 0.367 0.887 1.000 0.833 CB 1.512 19 residues pruned to eliminate duplicates Z: 13 32.527 2.322 1.088 0.853 0.917 0.583 CB 1.561 13 residues pruned to eliminate duplicates Z: 9 14.996 1.921 0.187 0.887 1.000 1.000 N 1.676 Z: 17 11.042 1.862 0.523 0.462 0.750 0.500 CB 1.349 Z: 10 25.588 2.146 0.833 0.839 1.000 0.444 CA 1.620 9 residues pruned to eliminate duplicates Z: 14 19.686 2.184 0.493 0.757 0.846 0.538 CB 1.575 14 residues pruned to eliminate duplicates Z: 41 38.983 2.365 0.633 0.563 0.925 0.700 CB 1.624 41 residues pruned to eliminate duplicates Z: 48 46.883 2.354 0.674 0.572 0.894 0.596 CB 1.812 42 residues pruned to eliminate duplicates Z: 12 35.676 2.353 0.906 0.882 1.000 1.000 CA 1.736 12 residues pruned to eliminate duplicates Z: 19 31.437 2.290 0.692 0.870 0.889 0.278 CB 1.570 19 residues pruned to eliminate duplicates Z: 19 38.689 2.322 0.863 0.876 0.889 0.389 CB 1.723 19 residues pruned to eliminate duplicates Z: 15 19.103 2.060 0.548 0.788 0.929 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 9 16.931 2.218 0.783 0.854 0.875 0.750 CA 1.278 9 residues pruned to eliminate duplicates Z: 13 13.422 2.021 0.271 0.805 0.917 0.500 CB 1.261 13 residues pruned to eliminate duplicates Z: 19 34.700 2.219 0.673 0.873 1.000 0.778 CB 1.605 19 residues pruned to eliminate duplicates Z: 16 23.531 2.260 0.225 0.937 0.933 0.933 CB 1.636 16 residues pruned to eliminate duplicates Z: 38 33.753 2.347 0.501 0.530 0.946 0.703 CB 1.617 38 residues pruned to eliminate duplicates Z: 17 27.041 2.145 0.531 0.857 0.875 0.875 CA 1.733 17 residues pruned to eliminate duplicates Z: 12 31.219 2.339 0.947 0.847 1.000 0.636 CB 1.534 12 residues pruned to eliminate duplicates Z: 12 16.441 1.956 0.407 0.871 1.000 0.818 CB 1.314 Z: 14 25.095 2.122 0.864 0.821 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 11 24.315 2.108 0.858 0.748 1.000 0.600 CB 1.572 12 residues pruned to eliminate duplicates Z: 18 18.208 2.100 0.692 0.507 0.941 0.588 CB 1.312 14 residues pruned to eliminate duplicates Z: 9 22.415 2.134 0.969 0.830 1.000 0.625 CA 1.417 9 residues pruned to eliminate duplicates Z: 24 33.003 2.317 0.790 0.648 0.913 0.739 CB 1.584 28 residues pruned to eliminate duplicates Z: 50 50.097 2.322 0.733 0.660 0.939 0.531 CB 1.633 50 residues pruned to eliminate duplicates Z: 19 31.484 2.357 0.686 0.902 0.833 0.444 CB 1.599 19 residues pruned to eliminate duplicates Z: 45 48.848 2.342 0.818 0.555 0.909 0.636 CB 1.803 45 residues pruned to eliminate duplicates Z: 10 13.355 1.835 0.494 0.692 0.889 0.444 N 1.533 10 residues pruned to eliminate duplicates Z: 13 13.308 2.055 0.527 0.768 0.667 0.417 CA 1.448 13 residues pruned to eliminate duplicates Z: 12 16.314 2.044 0.312 0.713 1.000 0.727 CB 1.512 12 residues pruned to eliminate duplicates Z: 15 27.117 2.116 0.657 0.813 1.000 0.786 CB 1.574 15 residues pruned to eliminate duplicates Z: 13 20.846 2.122 0.577 0.774 0.917 0.750 N 1.540 13 residues pruned to eliminate duplicates Z: 44 38.400 2.287 0.536 0.563 0.977 0.698 CB 1.606 44 residues pruned to eliminate duplicates Z: 43 37.647 2.324 0.687 0.557 0.905 0.786 CB 1.549 43 residues pruned to eliminate duplicates Z: 14 20.295 2.281 0.483 0.726 0.846 0.692 CB 1.604 14 residues pruned to eliminate duplicates Z: 9 13.070 2.237 0.762 0.764 0.750 0.625 CA 1.236 9 residues pruned to eliminate duplicates Z: 15 13.166 1.794 0.425 0.734 0.857 0.500 CB 1.302 15 residues pruned to eliminate duplicates Z: 6 13.009 1.562 1.256 0.768 1.000 0.800 CA 1.301 6 residues pruned to eliminate duplicates Z: 12 13.927 1.917 0.399 0.864 1.000 0.818 CB 1.148 12 residues pruned to eliminate duplicates Z: 44 41.116 2.294 0.585 0.590 0.907 0.558 CB 1.744 37 residues pruned to eliminate duplicates Z: 12 16.652 2.091 0.863 0.833 0.818 0.727 CA 1.182 12 residues pruned to eliminate duplicates Z: 26 28.476 2.320 0.693 0.518 0.880 0.560 CB 1.619 26 residues pruned to eliminate duplicates Z: 17 20.020 2.188 0.531 0.509 0.938 0.562 CB 1.580 19 residues pruned to eliminate duplicates Z: 14 32.600 2.162 1.177 0.717 0.846 0.538 N 1.866 14 residues pruned to eliminate duplicates Z: 13 19.407 1.987 0.812 0.843 0.917 0.833 CA 1.264 12 residues pruned to eliminate duplicates Z: 17 23.266 2.202 0.568 0.888 0.875 0.750 CB 1.387 17 residues pruned to eliminate duplicates Z: 34 17.782 1.952 0.541 0.415 0.818 0.545 CB 1.374 8 residues pruned to eliminate duplicates Z: 12 27.690 2.297 0.735 0.767 1.000 0.727 CB 1.654 12 residues pruned to eliminate duplicates Z: 16 24.471 2.197 0.341 0.908 0.933 0.667 CA 1.632 16 residues pruned to eliminate duplicates Z: 13 30.391 2.341 0.760 0.784 0.917 0.750 CB 1.809 13 residues pruned to eliminate duplicates Z: 9 8.316 1.849 0.371 0.708 0.625 0.625 CB 1.537 9 residues pruned to eliminate duplicates Z: 9 15.632 2.146 0.237 0.871 1.000 0.750 CB 1.518 9 residues pruned to eliminate duplicates Z: 7 4.675 1.560 0.306 0.550 0.667 0.500 O 1.337 7 residues pruned to eliminate duplicates Z: 53 41.522 2.245 0.630 0.540 0.923 0.481 CB 1.639 51 residues pruned to eliminate duplicates Z: 18 12.105 1.832 0.398 0.471 0.824 0.588 CB 1.433 7 residues pruned to eliminate duplicates Z: 35 19.842 2.033 0.462 0.439 0.912 0.618 CB 1.338 34 residues pruned to eliminate duplicates Z: 14 13.620 2.042 0.539 0.584 0.923 0.308 CB 1.201 Z: 11 12.924 1.827 0.336 0.895 1.000 0.800 CA 1.201 Z: 12 32.468 2.335 1.100 0.851 1.000 0.909 CB 1.478 12 residues pruned to eliminate duplicates Z: 20 28.799 2.193 0.431 0.829 0.947 0.789 CB 1.672 20 residues pruned to eliminate duplicates Z: 8 19.007 2.082 0.755 0.608 1.000 0.714 CB 1.774 9 residues pruned to eliminate duplicates Z: 45 40.791 2.298 0.682 0.543 0.886 0.500 CB 1.722 45 residues pruned to eliminate duplicates Z: 10 11.208 1.742 0.306 0.730 1.000 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 13 17.322 2.065 0.566 0.805 0.833 0.333 CB 1.422 13 residues pruned to eliminate duplicates Z: 9 22.337 2.307 0.988 0.856 0.875 0.625 CA 1.452 9 residues pruned to eliminate duplicates Z: 33 19.827 1.905 0.684 0.500 0.844 0.531 CB 1.295 13 residues pruned to eliminate duplicates Z: 8 26.356 2.341 1.036 0.881 1.000 0.429 CA 1.514 8 residues pruned to eliminate duplicates Z: 9 12.824 1.966 0.555 0.623 0.875 0.375 CA 1.510 11 residues pruned to eliminate duplicates Z: 17 31.880 2.425 0.513 0.871 1.000 0.812 CB 1.584 17 residues pruned to eliminate duplicates Z: 7 9.136 1.872 0.751 0.781 0.667 0.667 CB 1.332 Z: 14 26.396 2.147 0.925 0.783 0.923 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 7 3.679 1.527 0.210 0.656 0.833 0.333 O 0.843 7 residues pruned to eliminate duplicates Z: 25 27.450 2.247 0.544 0.550 0.917 0.583 CA 1.677 25 residues pruned to eliminate duplicates Z: 11 13.213 1.887 0.487 0.864 0.900 0.500 CA 1.213 11 residues pruned to eliminate duplicates Z: 9 15.491 2.108 0.823 0.835 0.750 0.625 CA 1.423 9 residues pruned to eliminate duplicates Z: 15 22.907 2.177 0.587 0.725 0.929 0.643 CA 1.557 15 residues pruned to eliminate duplicates Z: 8 32.077 2.404 1.285 0.882 1.000 0.571 CA 1.596 8 residues pruned to eliminate duplicates Z: 11 14.537 1.916 0.440 0.858 1.000 0.800 CB 1.227 11 residues pruned to eliminate duplicates Z: 11 18.706 1.976 0.680 0.836 0.900 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 9 12.123 2.095 0.182 0.829 1.000 0.750 CB 1.302 9 residues pruned to eliminate duplicates Z: 10 8.119 2.019 0.591 0.348 0.778 0.333 CB 1.277 10 residues pruned to eliminate duplicates Z: 18 22.112 2.277 0.181 0.883 1.000 0.882 CA 1.442 18 residues pruned to eliminate duplicates Z: 38 29.896 2.137 0.814 0.480 0.811 0.541 CB 1.595 38 residues pruned to eliminate duplicates Z: 31 29.311 2.246 0.506 0.512 0.967 0.733 CB 1.618 31 residues pruned to eliminate duplicates Z: 10 14.874 2.064 0.528 0.673 1.000 0.667 CB 1.340 8 residues pruned to eliminate duplicates Z: 26 29.487 2.262 0.617 0.534 0.960 0.760 CA 1.624 24 residues pruned to eliminate duplicates Z: 10 16.070 2.019 0.404 0.891 1.000 0.778 CA 1.359 11 residues pruned to eliminate duplicates Z: 16 22.282 2.097 0.775 0.701 0.867 0.600 CB 1.485 16 residues pruned to eliminate duplicates Z: 9 13.025 2.013 0.285 0.833 0.875 0.375 N 1.527 9 residues pruned to eliminate duplicates Z: 45 32.629 2.225 0.440 0.545 0.955 0.705 CB 1.539 45 residues pruned to eliminate duplicates Z: 6 6.309 1.919 0.246 0.417 0.800 0.600 O 1.609 Z: 11 16.994 1.807 0.784 0.853 1.000 0.900 CB 1.232 10 residues pruned to eliminate duplicates Z: 26 19.280 1.914 0.948 0.472 0.800 0.440 CB 1.330 12 residues pruned to eliminate duplicates Z: 18 33.161 2.411 0.713 0.888 1.000 0.588 CB 1.403 18 residues pruned to eliminate duplicates Z: 11 10.615 1.764 0.409 0.891 1.000 0.800 CB 0.970 Z: 12 29.908 2.344 1.084 0.851 1.000 0.727 CB 1.366 12 residues pruned to eliminate duplicates Z: 42 43.412 2.218 0.790 0.693 0.927 0.634 CB 1.543 38 residues pruned to eliminate duplicates Z: 15 10.990 1.880 0.355 0.478 0.929 0.500 CB 1.270 Z: 20 14.548 1.815 0.475 0.565 0.895 0.737 CB 1.308 20 residues pruned to eliminate duplicates Z: 13 23.539 2.185 0.751 0.853 1.000 0.667 CB 1.313 13 residues pruned to eliminate duplicates Z: 12 15.360 2.067 1.011 0.823 0.727 0.455 CA 1.158 12 residues pruned to eliminate duplicates Z: 6 8.442 1.631 0.790 0.648 1.000 0.600 CA 1.127 6 residues pruned to eliminate duplicates Z: 42 53.976 2.411 1.009 0.713 0.902 0.537 CB 1.590 42 residues pruned to eliminate duplicates Z: 6 2.195 1.610 0.126 0.491 0.600 0.600 CB 0.911 Z: 10 21.604 2.166 1.000 0.882 1.000 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 7 8.287 1.845 0.303 0.764 1.000 0.833 CB 1.113 7 residues pruned to eliminate duplicates Z: 14 30.268 2.164 0.895 0.833 1.000 0.846 CA 1.535 14 residues pruned to eliminate duplicates Z: 12 17.052 1.780 0.821 0.826 0.909 0.909 CB 1.316 12 residues pruned to eliminate duplicates Z: 10 12.711 1.924 0.438 0.823 0.889 0.778 CB 1.303 10 residues pruned to eliminate duplicates Z: 25 15.626 1.986 0.585 0.330 0.792 0.583 CA 1.542 25 residues pruned to eliminate duplicates Z: 6 6.371 1.862 0.309 0.761 0.800 0.800 CA 1.159 6 residues pruned to eliminate duplicates Z: 18 36.405 2.336 0.819 0.912 0.941 0.588 CB 1.563 18 residues pruned to eliminate duplicates Z: 10 9.807 1.804 0.829 0.388 0.778 0.333 N 1.434 10 residues pruned to eliminate duplicates Z: 11 11.616 2.221 0.438 0.583 0.900 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 13 25.222 2.210 0.906 0.770 0.833 0.750 CB 1.634 13 residues pruned to eliminate duplicates Z: 20 13.246 1.999 0.545 0.384 0.842 0.632 CB 1.322 14 residues pruned to eliminate duplicates Z: 10 20.592 1.923 0.824 0.896 1.000 0.556 CA 1.403 10 residues pruned to eliminate duplicates Z: 43 41.687 2.267 0.763 0.555 0.881 0.548 CA 1.732 43 residues pruned to eliminate duplicates Z: 9 12.797 2.189 0.679 0.849 0.750 0.625 CA 1.216 9 residues pruned to eliminate duplicates Z: 8 6.243 1.873 0.167 0.514 0.857 0.571 CA 1.243 8 residues pruned to eliminate duplicates Z: 9 5.791 1.835 0.374 0.442 0.875 0.500 CB 0.985 9 residues pruned to eliminate duplicates Z: 9 22.012 2.187 0.961 0.871 0.875 0.750 CA 1.512 9 residues pruned to eliminate duplicates Z: 18 33.032 2.395 0.858 0.914 0.941 0.412 CB 1.352 18 residues pruned to eliminate duplicates Z: 13 30.747 2.297 0.746 0.744 1.000 0.667 CA 1.780 13 residues pruned to eliminate duplicates Z: 22 9.781 1.885 0.501 0.481 0.619 0.381 CB 1.243 22 residues pruned to eliminate duplicates Z: 15 9.686 1.880 0.409 0.457 0.786 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 18 39.099 2.325 0.924 0.900 0.941 0.412 CB 1.608 18 residues pruned to eliminate duplicates Z: 50 18.739 1.891 0.513 0.481 0.898 0.633 CB 1.062 39 residues pruned to eliminate duplicates Z: 20 25.026 2.121 0.594 0.673 0.895 0.474 CA 1.619 20 residues pruned to eliminate duplicates Z: 45 39.577 2.293 0.645 0.594 0.864 0.545 CB 1.673 45 residues pruned to eliminate duplicates Z: 18 16.757 2.199 0.694 0.539 0.824 0.588 CB 1.276 18 residues pruned to eliminate duplicates Z: 11 11.222 1.790 0.723 0.442 0.900 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 6 6.579 1.432 0.681 0.837 0.800 0.600 O 1.142 Z: 6 2.146 1.424 0.099 0.361 0.600 0.600 O 1.186 Z: 14 23.963 2.117 0.787 0.816 0.923 0.769 CA 1.446 14 residues pruned to eliminate duplicates Z: 14 11.505 2.237 0.252 0.642 0.692 0.385 CB 1.442 14 residues pruned to eliminate duplicates Z: 13 11.401 1.901 0.089 0.741 1.000 0.667 CB 1.281 15 residues pruned to eliminate duplicates Z: 6 6.751 1.879 0.091 0.654 0.800 0.800 N 1.595 Z: 9 16.447 2.102 0.356 0.868 1.000 0.500 CB 1.491 9 residues pruned to eliminate duplicates Z: 42 35.194 2.233 0.545 0.540 0.976 0.659 CB 1.570 42 residues pruned to eliminate duplicates Z: 10 22.874 2.233 0.910 0.897 1.000 0.667 CA 1.279 10 residues pruned to eliminate duplicates Z: 8 5.012 1.797 -0.031 0.641 0.857 0.714 CB 1.112 Z: 10 9.405 1.739 0.167 0.880 0.889 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 8 7.313 1.667 0.340 0.757 0.714 0.429 O 1.378 8 residues pruned to eliminate duplicates Z: 11 16.430 1.769 0.606 0.896 1.000 0.800 CA 1.310 11 residues pruned to eliminate duplicates 6 1.229 1.331 -0.124 0.300 0.600 0.400 O 0.982 ? Z: 10 21.568 2.216 0.643 0.895 0.889 0.444 CB 1.593 10 residues pruned to eliminate duplicates Z: 11 15.908 1.869 1.075 0.822 1.000 0.800 CB 0.981 Z: 40 20.069 1.779 0.655 0.578 0.949 0.718 CB 1.067 51 residues pruned to eliminate duplicates Z: 10 13.337 1.666 0.776 0.728 1.000 0.556 CB 1.224 10 residues pruned to eliminate duplicates Z: 11 22.723 2.033 0.643 0.907 1.000 0.800 CA 1.528 11 residues pruned to eliminate duplicates Z: 15 19.405 2.192 0.274 0.755 0.929 0.643 CA 1.593 15 residues pruned to eliminate duplicates Z: 6 3.958 1.972 -0.177 0.652 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 32 12.536 1.893 0.530 0.378 0.774 0.387 CB 1.143 37 residues pruned to eliminate duplicates Z: 16 7.908 1.831 0.265 0.329 0.800 0.400 CB 1.329 15 residues pruned to eliminate duplicates Z: 10 17.134 2.236 0.516 0.606 0.889 0.889 CA 1.713 10 residues pruned to eliminate duplicates Z: 21 19.093 2.117 0.467 0.542 0.900 0.700 CB 1.466 22 residues pruned to eliminate duplicates Z: 15 10.531 1.862 0.298 0.433 0.929 0.429 CB 1.344 15 residues pruned to eliminate duplicates Z: 11 11.412 1.760 0.435 0.886 1.000 0.900 CB 1.031 11 residues pruned to eliminate duplicates Z: 7 3.827 1.459 0.494 0.409 0.833 0.667 CB 0.946 Z: 12 15.231 1.994 0.731 0.703 0.909 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 9 13.558 2.053 0.570 0.697 1.000 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 14 15.901 1.914 0.498 0.634 1.000 0.538 CB 1.356 16 residues pruned to eliminate duplicates Z: 6 10.476 1.825 0.707 0.809 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 2.029 1.767 -0.339 0.469 0.800 0.600 CB 1.001 Z: 11 18.796 1.887 0.750 0.892 0.900 0.800 CA 1.437 11 residues pruned to eliminate duplicates Z: 6 2.819 1.487 0.428 0.300 0.600 0.400 C 1.237 Z: 8 10.508 1.807 0.322 0.778 0.857 0.429 CA 1.517 6 residues pruned to eliminate duplicates Z: 25 30.784 2.331 0.656 0.607 0.875 0.625 CB 1.680 25 residues pruned to eliminate duplicates Z: 10 9.971 1.781 0.195 0.897 1.000 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 9.668 1.956 0.279 0.720 0.889 0.778 CB 1.188 10 residues pruned to eliminate duplicates Z: 7 9.648 1.880 0.631 0.819 0.833 0.500 CB 1.168 Z: 13 6.513 1.883 0.324 0.345 0.917 0.500 CB 0.973 13 residues pruned to eliminate duplicates Z: 9 12.224 1.942 0.371 0.745 1.000 0.625 CB 1.304 9 residues pruned to eliminate duplicates Z: 8 2.759 1.683 -0.022 0.425 0.714 0.571 CB 0.959 Z: 7 2.477 1.769 -0.296 0.515 0.667 0.500 CB 1.201 Z: 9 11.382 1.844 0.262 0.853 1.000 0.875 CB 1.278 9 residues pruned to eliminate duplicates Z: 11 31.226 2.483 0.935 0.872 0.900 0.500 CB 1.664 11 residues pruned to eliminate duplicates Z: 10 14.626 2.156 0.262 0.780 0.889 0.556 CB 1.574 10 residues pruned to eliminate duplicates Z: 8 10.200 1.774 0.575 0.847 0.857 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 23 10.413 2.009 0.114 0.450 0.727 0.545 CB 1.435 23 residues pruned to eliminate duplicates Z: 10 13.085 1.922 0.487 0.535 1.000 0.556 CB 1.476 10 residues pruned to eliminate duplicates Z: 12 12.169 1.872 0.265 0.778 0.909 0.455 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 5.917 1.508 1.421 0.601 0.800 0.800 CB 0.823 Z: 10 13.897 1.874 0.553 0.746 0.889 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 20 16.452 1.942 0.664 0.582 0.842 0.632 CB 1.281 20 residues pruned to eliminate duplicates Z: 8 13.734 1.715 0.670 0.735 1.000 0.429 CB 1.467 15 residues pruned to eliminate duplicates Z: 32 24.379 2.008 0.713 0.503 0.935 0.613 CB 1.357 33 residues pruned to eliminate duplicates Z: 17 22.860 2.079 0.569 0.594 1.000 0.500 CB 1.602 17 residues pruned to eliminate duplicates Z: 11 11.608 1.823 0.445 0.497 1.000 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 50 40.490 2.242 0.561 0.567 0.918 0.551 CB 1.686 50 residues pruned to eliminate duplicates Z: 6 6.614 1.669 0.572 0.523 0.800 0.600 CA 1.378 Z: 8 3.130 1.839 0.300 0.307 0.571 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 13 11.092 1.872 0.065 0.734 0.917 0.583 CB 1.419 13 residues pruned to eliminate duplicates Z: 33 27.038 2.241 0.493 0.476 0.969 0.719 CB 1.511 39 residues pruned to eliminate duplicates Z: 9 7.367 1.747 0.200 0.634 0.875 0.625 CB 1.252 Z: 11 16.380 1.990 0.452 0.801 1.000 0.300 CA 1.379 11 residues pruned to eliminate duplicates Z: 11 31.586 2.333 1.082 0.883 1.000 0.900 CB 1.487 11 residues pruned to eliminate duplicates Z: 12 12.039 1.804 0.579 0.806 1.000 0.818 CB 0.975 Z: 30 35.082 2.209 0.617 0.698 0.931 0.586 CB 1.635 30 residues pruned to eliminate duplicates Z: 14 13.625 1.868 1.039 0.426 0.846 0.692 CB 1.266 Z: 9 9.900 1.557 0.583 0.756 0.875 0.250 CA 1.292 9 residues pruned to eliminate duplicates Z: 56 25.196 2.096 0.517 0.461 0.818 0.509 CB 1.360 56 residues pruned to eliminate duplicates Z: 11 22.760 2.553 0.921 0.843 0.600 0.600 CA 1.821 11 residues pruned to eliminate duplicates Z: 9 19.663 1.891 0.804 0.885 1.000 0.875 CA 1.471 9 residues pruned to eliminate duplicates Z: 7 13.219 1.882 0.893 0.849 1.000 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 37 30.412 2.230 0.383 0.582 0.944 0.750 CB 1.608 37 residues pruned to eliminate duplicates Z: 8 8.613 1.932 0.199 0.864 0.714 0.286 N 1.443 8 residues pruned to eliminate duplicates Z: 46 38.380 2.256 0.550 0.563 0.911 0.578 CB 1.689 46 residues pruned to eliminate duplicates Z: 11 15.544 1.936 0.583 0.840 0.900 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 41 25.260 2.204 0.321 0.488 0.850 0.525 CA 1.633 41 residues pruned to eliminate duplicates Z: 7 4.330 1.689 0.543 0.538 0.667 0.667 CB 0.981 Z: 9 13.826 1.896 0.300 0.817 1.000 0.625 CB 1.506 9 residues pruned to eliminate duplicates Z: 13 15.194 1.889 0.717 0.823 0.917 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 17 24.991 2.294 0.848 0.888 0.875 0.500 CB 1.214 17 residues pruned to eliminate duplicates Z: 32 23.202 2.030 0.700 0.557 0.871 0.355 CB 1.312 32 residues pruned to eliminate duplicates Z: 26 40.845 2.415 0.783 0.602 0.920 0.720 CA 1.872 26 residues pruned to eliminate duplicates Z: 13 11.104 1.728 0.520 0.795 0.917 0.667 CB 1.028 12 residues pruned to eliminate duplicates Z: 11 11.038 1.798 0.361 0.764 0.800 0.300 CB 1.411 13 residues pruned to eliminate duplicates Z: 9 6.882 1.691 0.342 0.586 0.875 0.500 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 3.924 1.346 0.422 0.640 1.000 0.600 CB 0.805 Z: 43 46.617 2.365 0.823 0.672 0.929 0.667 CB 1.533 43 residues pruned to eliminate duplicates Z: 19 23.418 2.233 0.528 0.668 0.833 0.778 CB 1.661 19 residues pruned to eliminate duplicates Z: 7 6.535 1.660 1.156 0.542 0.833 0.667 N 0.858 Z: 31 22.243 2.074 0.535 0.567 0.867 0.700 CB 1.380 30 residues pruned to eliminate duplicates Z: 12 12.629 1.818 0.496 0.662 0.909 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 19 10.663 1.836 0.334 0.575 0.833 0.389 CB 1.145 19 residues pruned to eliminate duplicates Z: 11 16.736 1.916 0.818 0.753 0.900 0.600 CA 1.347 11 residues pruned to eliminate duplicates Z: 9 10.551 1.792 0.354 0.834 1.000 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 39 46.460 2.318 0.820 0.698 0.947 0.711 CB 1.574 39 residues pruned to eliminate duplicates Z: 12 11.899 1.951 0.056 0.793 1.000 0.818 CB 1.347 12 residues pruned to eliminate duplicates Z: 56 35.291 2.151 0.621 0.524 0.891 0.636 CB 1.496 56 residues pruned to eliminate duplicates Z: 7 2.296 1.350 0.237 0.554 0.833 0.333 CB 0.639 Z: 8 8.775 2.111 0.043 0.799 0.857 0.571 CB 1.352 8 residues pruned to eliminate duplicates Z: 14 15.821 2.238 0.727 0.540 0.846 0.769 CB 1.289 14 residues pruned to eliminate duplicates Z: 35 26.246 2.071 0.441 0.530 0.941 0.706 CB 1.557 35 residues pruned to eliminate duplicates Z: 10 18.871 1.968 0.827 0.831 0.889 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 26 13.256 1.806 0.519 0.485 0.960 0.640 CB 1.022 26 residues pruned to eliminate duplicates Z: 21 24.246 2.237 0.490 0.627 0.850 0.650 CA 1.698 21 residues pruned to eliminate duplicates Z: 13 12.511 1.883 0.300 0.752 0.917 0.667 CB 1.285 21 residues pruned to eliminate duplicates Z: 8 8.009 1.931 0.473 0.820 0.714 0.429 CB 1.129 8 residues pruned to eliminate duplicates Z: 14 31.571 2.212 0.779 0.794 1.000 0.615 CB 1.719 14 residues pruned to eliminate duplicates Z: 7 5.818 1.833 0.095 0.823 0.667 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 12.133 1.962 0.300 0.786 1.000 0.833 CA 1.510 8 residues pruned to eliminate duplicates Z: 21 27.880 2.311 0.620 0.584 0.900 0.800 CB 1.706 21 residues pruned to eliminate duplicates Z: 15 5.041 1.618 0.392 0.322 0.786 0.500 CB 0.926 Z: 8 5.586 1.698 0.669 0.688 0.571 0.286 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 13.602 1.919 0.988 0.880 1.000 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 8.273 1.745 0.294 0.578 0.875 0.500 CB 1.373 7 residues pruned to eliminate duplicates Z: 20 20.487 2.004 0.501 0.548 0.947 0.632 CA 1.574 20 residues pruned to eliminate duplicates Z: 26 14.438 1.743 0.409 0.571 0.960 0.720 CB 1.143 13 residues pruned to eliminate duplicates Z: 16 4.273 1.605 0.145 0.311 0.733 0.400 CB 1.009 16 residues pruned to eliminate duplicates Z: 7 6.525 1.736 0.188 0.657 0.833 0.333 N 1.339 7 residues pruned to eliminate duplicates Z: 8 7.126 1.594 0.351 0.680 1.000 0.714 CB 1.060 8 residues pruned to eliminate duplicates Z: 32 22.541 1.983 0.479 0.536 0.968 0.613 CB 1.377 32 residues pruned to eliminate duplicates Z: 36 23.212 2.042 0.854 0.471 0.829 0.457 CB 1.288 36 residues pruned to eliminate duplicates Z: 11 13.398 1.862 0.531 0.875 1.000 0.900 CB 1.081 14 residues pruned to eliminate duplicates Z: 12 15.965 2.023 0.496 0.811 0.909 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 17 23.843 2.233 0.625 0.727 0.875 0.812 CB 1.530 17 residues pruned to eliminate duplicates Z: 6 7.153 1.787 0.149 0.833 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 7 6.469 1.618 0.345 0.609 1.000 1.000 O 1.093 6 0.539 1.561 0.164 0.297 0.600 0.400 CB 0.277 ? Z: 12 8.528 2.016 0.256 0.537 0.727 0.273 CB 1.346 12 residues pruned to eliminate duplicates Z: 9 6.728 1.746 0.249 0.629 0.750 0.375 CB 1.288 9 residues pruned to eliminate duplicates Z: 10 13.477 1.839 0.565 0.907 1.000 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 11 9.687 1.814 0.423 0.877 1.000 0.900 CB 0.862 11 residues pruned to eliminate duplicates Z: 11 13.446 1.745 0.852 0.884 0.900 0.600 CB 1.056 11 residues pruned to eliminate duplicates Z: 11 24.129 2.063 1.014 0.824 0.900 0.600 CA 1.541 11 residues pruned to eliminate duplicates Z: 8 4.362 1.910 -0.237 0.566 0.714 0.571 C 1.485 6 residues pruned to eliminate duplicates Z: 9 4.291 1.910 -0.227 0.529 1.000 0.625 CB 0.999 Z: 27 36.141 2.323 0.689 0.602 0.962 0.731 CB 1.706 27 residues pruned to eliminate duplicates Z: 14 19.681 2.175 0.238 0.787 1.000 0.846 CA 1.575 14 residues pruned to eliminate duplicates Z: 6 4.640 1.950 0.380 0.766 0.400 0.200 CB 1.523 6 residues pruned to eliminate duplicates Z: 24 10.739 1.984 0.314 0.405 0.783 0.478 CB 1.213 24 residues pruned to eliminate duplicates Z: 13 4.766 1.415 0.789 0.227 0.750 0.500 CB 0.997 Z: 9 6.299 1.613 -0.219 0.828 1.000 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 10 24.530 2.108 0.968 0.824 1.000 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 9 11.619 1.815 0.340 0.815 1.000 0.750 CB 1.284 9 residues pruned to eliminate duplicates Z: 6 2.942 1.637 -0.124 0.489 0.800 0.600 CB 1.160 Z: 33 46.479 2.388 0.776 0.574 0.938 0.594 CA 1.924 32 residues pruned to eliminate duplicates Z: 9 16.945 2.095 0.467 0.833 1.000 0.750 CB 1.462 9 residues pruned to eliminate duplicates Z: 10 8.372 1.753 0.352 0.471 0.889 0.778 CA 1.363 10 residues pruned to eliminate duplicates Z: 6 7.087 1.546 0.286 0.789 1.000 1.000 C 1.236 6 residues pruned to eliminate duplicates Z: 36 20.159 1.912 0.752 0.532 0.914 0.600 CB 1.078 36 residues pruned to eliminate duplicates Z: 6 5.461 1.746 0.036 0.806 0.800 0.400 CA 1.293 6 residues pruned to eliminate duplicates Z: 12 13.659 2.042 0.193 0.811 0.818 0.545 CB 1.576 12 residues pruned to eliminate duplicates Z: 24 14.759 1.874 0.795 0.441 0.739 0.522 CB 1.316 24 residues pruned to eliminate duplicates Z: 26 11.208 1.943 0.373 0.433 0.880 0.520 CB 1.024 26 residues pruned to eliminate duplicates Z: 10 4.608 1.704 0.071 0.431 0.889 0.333 CB 1.017 10 residues pruned to eliminate duplicates Z: 8 10.115 1.833 0.399 0.869 0.857 0.857 CA 1.271 8 residues pruned to eliminate duplicates Z: 6 5.145 1.892 0.102 0.798 1.000 1.000 CB 0.850 6 residues pruned to eliminate duplicates Z: 17 7.505 1.685 0.336 0.467 0.938 0.562 CB 0.920 17 residues pruned to eliminate duplicates Z: 13 11.613 1.735 0.546 0.806 1.000 0.750 CB 0.957 11 residues pruned to eliminate duplicates Z: 7 7.283 1.915 0.468 0.590 0.833 0.667 CB 1.165 Z: 34 30.280 2.206 0.548 0.555 0.879 0.576 CB 1.665 40 residues pruned to eliminate duplicates Z: 10 15.867 1.890 0.424 0.792 1.000 0.667 CB 1.521 10 residues pruned to eliminate duplicates Z: 12 5.246 1.815 0.390 0.385 0.909 0.545 CB 0.780 12 residues pruned to eliminate duplicates Z: 8 12.270 2.121 0.214 0.845 1.000 0.857 CB 1.340 8 residues pruned to eliminate duplicates Z: 10 10.555 1.765 0.409 0.900 1.000 0.889 CB 1.010 10 residues pruned to eliminate duplicates Z: 11 3.768 1.933 -0.099 0.382 0.800 0.300 CB 0.969 11 residues pruned to eliminate duplicates 6 1.766 1.326 -0.057 0.357 0.800 0.600 CB 0.921 ? Z: 11 15.233 2.058 0.622 0.786 0.800 0.300 CA 1.402 11 residues pruned to eliminate duplicates Z: 7 6.824 1.941 0.241 0.600 0.833 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 15.097 1.894 0.406 0.860 1.000 0.750 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 2.741 1.588 0.279 0.337 0.571 0.429 CB 1.067 Z: 8 6.931 1.787 0.369 0.755 1.000 0.571 CB 0.853 8 residues pruned to eliminate duplicates Z: 22 14.475 1.708 0.458 0.647 0.952 0.762 CB 1.162 22 residues pruned to eliminate duplicates Z: 6 2.202 1.234 -0.120 0.841 1.000 0.800 CA 0.676 6 residues pruned to eliminate duplicates Z: 6 7.797 1.768 0.597 0.758 0.800 0.600 CB 1.227 Z: 11 12.581 1.939 0.062 0.815 1.000 0.800 CA 1.468 11 residues pruned to eliminate duplicates Z: 41 45.994 2.327 0.693 0.632 0.975 0.625 CA 1.672 41 residues pruned to eliminate duplicates Z: 8 5.581 1.859 0.269 0.574 0.857 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 22 31.478 2.279 0.590 0.671 0.952 0.762 CA 1.699 22 residues pruned to eliminate duplicates Z: 24 26.360 2.116 0.563 0.636 0.957 0.739 CB 1.530 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 44 38.649 2.311 0.648 0.549 0.953 0.721 CB 1.547 44 residues pruned to eliminate duplicates Z: 29 35.419 2.284 0.740 0.541 1.000 0.679 CA 1.618 29 residues pruned to eliminate duplicates Z: 28 35.230 2.347 0.646 0.577 0.926 0.704 CB 1.760 28 residues pruned to eliminate duplicates Z: 38 35.019 2.307 0.615 0.516 0.919 0.703 CB 1.656 38 residues pruned to eliminate duplicates Z: 27 38.538 2.363 0.854 0.552 0.962 0.654 CB 1.705 27 residues pruned to eliminate duplicates Z: 44 39.919 2.322 0.657 0.536 0.953 0.698 CB 1.602 44 residues pruned to eliminate duplicates Z: 44 41.741 2.309 0.760 0.572 0.930 0.674 CB 1.570 44 residues pruned to eliminate duplicates Z: 42 39.550 2.336 0.653 0.561 0.951 0.707 CB 1.585 41 residues pruned to eliminate duplicates Z: 13 31.811 2.363 0.771 0.839 1.000 0.833 CA 1.639 14 residues pruned to eliminate duplicates Z: 13 32.409 2.334 0.920 0.825 1.000 0.833 CA 1.575 13 residues pruned to eliminate duplicates Z: 44 40.112 2.310 0.608 0.548 0.977 0.674 CB 1.610 44 residues pruned to eliminate duplicates Z: 38 38.829 2.321 0.659 0.564 0.973 0.676 CB 1.602 38 residues pruned to eliminate duplicates Z: 38 38.311 2.340 0.590 0.551 0.973 0.676 CB 1.654 38 residues pruned to eliminate duplicates Z: 44 37.399 2.297 0.581 0.556 0.953 0.744 CB 1.559 44 residues pruned to eliminate duplicates Z: 42 35.541 2.319 0.700 0.553 0.878 0.610 CB 1.524 42 residues pruned to eliminate duplicates Z: 42 38.043 2.330 0.637 0.557 0.951 0.659 CB 1.548 42 residues pruned to eliminate duplicates Z: 44 38.092 2.291 0.582 0.564 0.953 0.721 CB 1.579 44 residues pruned to eliminate duplicates Z: 45 40.522 2.292 0.666 0.549 0.955 0.705 CB 1.597 45 residues pruned to eliminate duplicates Z: 27 35.236 2.373 0.641 0.547 0.962 0.654 CB 1.763 27 residues pruned to eliminate duplicates Z: 44 36.000 2.297 0.561 0.534 0.953 0.674 CB 1.553 44 residues pruned to eliminate duplicates Z: 44 39.122 2.320 0.582 0.555 0.977 0.651 CB 1.577 43 residues pruned to eliminate duplicates Z: 7 5.875 1.592 0.646 0.372 1.000 0.500 N 1.050 7 residues pruned to eliminate duplicates Z: 19 13.632 2.122 0.368 0.441 0.889 0.500 CB 1.323 19 residues pruned to eliminate duplicates Z: 42 38.114 2.340 0.639 0.557 0.927 0.683 CB 1.583 42 residues pruned to eliminate duplicates Z: 22 12.821 2.008 0.475 0.441 0.857 0.571 CB 1.171 22 residues pruned to eliminate duplicates Z: 23 11.755 1.990 0.429 0.335 0.818 0.455 CB 1.289 23 residues pruned to eliminate duplicates Z: 42 39.004 2.330 0.633 0.541 0.976 0.659 CB 1.576 42 residues pruned to eliminate duplicates Z: 18 16.841 2.118 0.606 0.521 0.941 0.706 CB 1.249 18 residues pruned to eliminate duplicates Z: 42 35.226 2.316 0.577 0.528 0.951 0.683 CB 1.540 42 residues pruned to eliminate duplicates Z: 19 10.815 2.046 0.393 0.396 0.833 0.500 CB 1.197 19 residues pruned to eliminate duplicates Z: 44 38.746 2.298 0.598 0.568 0.977 0.814 CB 1.543 44 residues pruned to eliminate duplicates Z: 18 12.334 2.084 0.448 0.416 0.882 0.706 CB 1.227 14 residues pruned to eliminate duplicates Z: 6 14.253 2.089 0.645 0.690 1.000 0.400 CA 1.558 6 residues pruned to eliminate duplicates Z: 15 12.495 1.836 0.586 0.470 0.929 0.571 CB 1.273 16 residues pruned to eliminate duplicates Z: 6 8.986 1.695 0.808 0.679 0.800 0.600 N 1.390 6 residues pruned to eliminate duplicates Z: 32 25.335 1.967 0.806 0.545 0.839 0.613 CB 1.461 47 residues pruned to eliminate duplicates Z: 7 9.551 1.962 0.490 0.553 1.000 0.500 CA 1.266 7 residues pruned to eliminate duplicates Z: 15 12.198 1.904 0.559 0.479 0.857 0.643 CB 1.309 15 residues pruned to eliminate duplicates Z: 14 14.968 1.961 0.649 0.540 0.923 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 19 10.190 1.850 0.391 0.409 0.778 0.611 CB 1.320 19 residues pruned to eliminate duplicates Z: 16 11.901 1.877 0.641 0.421 0.867 0.400 CB 1.250 16 residues pruned to eliminate duplicates Z: 13 14.067 2.046 0.454 0.538 0.917 0.833 CB 1.435 13 residues pruned to eliminate duplicates Z: 14 13.703 1.974 0.515 0.508 0.923 0.692 CB 1.366 14 residues pruned to eliminate duplicates Z: 11 7.191 1.708 0.081 0.639 0.800 0.400 CA 1.351 11 residues pruned to eliminate duplicates Z: 11 5.924 1.775 0.052 0.660 0.700 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 12 9.194 1.885 0.276 0.563 0.818 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 20 9.808 1.760 0.192 0.460 0.947 0.421 CB 1.179 20 residues pruned to eliminate duplicates Z: 19 8.868 1.800 0.263 0.432 0.833 0.389 CB 1.184 19 residues pruned to eliminate duplicates Z: 18 11.432 1.839 0.278 0.587 0.882 0.647 CB 1.231 18 residues pruned to eliminate duplicates Z: 19 12.325 1.844 0.356 0.586 0.889 0.389 CB 1.204 19 residues pruned to eliminate duplicates Z: 29 13.570 1.836 0.338 0.459 0.929 0.464 CB 1.172 27 residues pruned to eliminate duplicates 6 1.170 1.489 0.509 0.270 0.800 0.400 CB 0.378 ? Z: 6 3.285 1.830 0.337 0.278 0.800 0.200 CA 0.964 6 residues pruned to eliminate duplicates Z: 46 45.319 2.303 0.714 0.578 0.911 0.578 CB 1.742 46 residues pruned to eliminate duplicates Z: 43 37.725 2.288 0.608 0.568 0.881 0.524 CB 1.681 43 residues pruned to eliminate duplicates Z: 45 48.822 2.324 0.688 0.581 0.977 0.636 CA 1.776 45 residues pruned to eliminate duplicates Z: 47 41.676 2.273 0.562 0.572 0.935 0.609 CB 1.727 47 residues pruned to eliminate duplicates Z: 50 44.218 2.253 0.626 0.557 0.918 0.551 CB 1.777 50 residues pruned to eliminate duplicates Z: 46 48.297 2.317 0.733 0.585 0.933 0.578 CB 1.771 46 residues pruned to eliminate duplicates Z: 47 42.642 2.280 0.583 0.566 0.957 0.565 CB 1.708 47 residues pruned to eliminate duplicates Z: 46 46.891 2.289 0.703 0.576 0.933 0.578 CA 1.785 46 residues pruned to eliminate duplicates Z: 46 43.891 2.285 0.632 0.553 0.933 0.600 CA 1.786 46 residues pruned to eliminate duplicates Z: 48 44.270 2.252 0.754 0.561 0.936 0.596 CB 1.645 48 residues pruned to eliminate duplicates Z: 45 45.447 2.315 0.728 0.582 0.909 0.568 CB 1.742 45 residues pruned to eliminate duplicates Z: 46 43.540 2.264 0.703 0.575 0.911 0.600 CB 1.719 46 residues pruned to eliminate duplicates Z: 46 45.912 2.279 0.725 0.586 0.956 0.600 CB 1.677 46 residues pruned to eliminate duplicates Z: 46 45.892 2.303 0.786 0.595 0.889 0.533 CB 1.709 46 residues pruned to eliminate duplicates Z: 46 41.482 2.302 0.650 0.589 0.867 0.622 CA 1.725 46 residues pruned to eliminate duplicates Z: 58 44.184 2.182 0.681 0.570 0.912 0.544 CB 1.634 79 residues pruned to eliminate duplicates Z: 11 22.110 2.132 0.929 0.572 1.000 0.400 CA 1.586 11 residues pruned to eliminate duplicates Z: 46 44.994 2.306 0.675 0.572 0.933 0.511 CB 1.735 46 residues pruned to eliminate duplicates Z: 46 45.493 2.300 0.738 0.572 0.911 0.533 CB 1.737 46 residues pruned to eliminate duplicates Z: 45 44.082 2.296 0.720 0.585 0.886 0.614 CB 1.750 45 residues pruned to eliminate duplicates Z: 47 43.633 2.274 0.747 0.546 0.935 0.522 CB 1.657 47 residues pruned to eliminate duplicates Z: 46 45.354 2.299 0.707 0.563 0.956 0.533 CA 1.697 46 residues pruned to eliminate duplicates Z: 46 45.538 2.284 0.755 0.590 0.933 0.489 CB 1.664 46 residues pruned to eliminate duplicates Z: 46 49.307 2.312 0.802 0.577 0.956 0.622 CB 1.714 46 residues pruned to eliminate duplicates Z: 46 44.031 2.307 0.704 0.577 0.911 0.511 CB 1.701 46 residues pruned to eliminate duplicates Z: 26 36.103 2.324 0.822 0.568 0.920 0.560 CA 1.735 20 residues pruned to eliminate duplicates Z: 15 26.326 2.102 1.021 0.680 0.929 0.571 CB 1.511 15 residues pruned to eliminate duplicates Z: 25 32.689 2.316 0.896 0.554 0.833 0.625 CA 1.731 25 residues pruned to eliminate duplicates Z: 49 42.154 2.277 0.687 0.543 0.938 0.500 CB 1.620 49 residues pruned to eliminate duplicates Z: 28 20.931 2.168 0.582 0.421 0.852 0.593 CA 1.497 22 residues pruned to eliminate duplicates Z: 18 22.576 2.178 0.631 0.728 0.824 0.647 CA 1.524 18 residues pruned to eliminate duplicates Z: 46 41.425 2.251 0.663 0.576 0.933 0.533 CB 1.643 46 residues pruned to eliminate duplicates Z: 47 43.922 2.268 0.596 0.583 0.978 0.609 CA 1.689 47 residues pruned to eliminate duplicates Z: 46 42.694 2.287 0.713 0.551 0.889 0.511 CB 1.738 46 residues pruned to eliminate duplicates Z: 46 38.352 2.284 0.750 0.565 0.844 0.511 CB 1.591 46 residues pruned to eliminate duplicates Z: 26 32.215 2.204 0.808 0.567 0.960 0.560 CB 1.579 26 residues pruned to eliminate duplicates Z: 47 50.493 2.288 0.788 0.587 1.000 0.587 CA 1.674 33 residues pruned to eliminate duplicates Z: 6 5.912 1.859 0.371 0.347 1.000 0.800 CA 1.226 6 residues pruned to eliminate duplicates Z: 9 10.157 1.912 0.618 0.352 0.875 0.625 CB 1.557 9 residues pruned to eliminate duplicates Z: 46 45.936 2.301 0.678 0.597 0.956 0.578 CB 1.691 46 residues pruned to eliminate duplicates Z: 48 40.278 2.239 0.687 0.564 0.915 0.553 CB 1.598 42 residues pruned to eliminate duplicates Z: 8 3.047 1.507 0.406 0.338 0.857 0.429 CB 0.757 8 residues pruned to eliminate duplicates Z: 60 45.812 2.252 0.671 0.572 0.915 0.593 CB 1.616 60 residues pruned to eliminate duplicates Z: 41 22.826 2.018 0.682 0.491 0.850 0.425 CB 1.263 52 residues pruned to eliminate duplicates Z: 6 7.742 2.110 0.297 0.467 1.000 0.600 CA 1.307 6 residues pruned to eliminate duplicates Z: 33 26.378 2.053 0.804 0.523 0.938 0.500 CB 1.313 33 residues pruned to eliminate duplicates Z: 42 22.748 1.986 0.700 0.499 0.805 0.439 CB 1.308 42 residues pruned to eliminate duplicates Z: 33 25.315 2.066 0.774 0.530 0.906 0.469 CB 1.308 33 residues pruned to eliminate duplicates Z: 14 13.417 2.092 0.523 0.594 0.769 0.385 CB 1.388 14 residues pruned to eliminate duplicates Z: 33 20.584 2.046 0.625 0.535 0.844 0.344 CB 1.254 33 residues pruned to eliminate duplicates Z: 14 13.882 2.087 0.431 0.547 0.846 0.538 CB 1.455 14 residues pruned to eliminate duplicates Z: 34 24.815 2.054 0.696 0.547 0.879 0.545 CB 1.347 34 residues pruned to eliminate duplicates Z: 33 26.324 2.053 0.726 0.543 0.938 0.594 CB 1.343 33 residues pruned to eliminate duplicates Z: 34 26.347 2.056 0.792 0.528 0.879 0.515 CB 1.377 34 residues pruned to eliminate duplicates Z: 37 24.442 2.010 0.789 0.503 0.889 0.417 CB 1.270 37 residues pruned to eliminate duplicates Z: 11 5.608 1.969 0.379 0.313 0.800 0.500 CB 1.004 11 residues pruned to eliminate duplicates Z: 22 18.989 2.041 0.711 0.508 0.905 0.381 CB 1.301 22 residues pruned to eliminate duplicates Z: 24 20.974 2.019 0.885 0.462 0.913 0.478 CB 1.309 24 residues pruned to eliminate duplicates Z: 79 45.750 2.191 0.649 0.530 0.910 0.500 CB 1.529 79 residues pruned to eliminate duplicates Z: 31 22.568 2.103 0.744 0.509 0.833 0.300 CB 1.336 31 residues pruned to eliminate duplicates Z: 32 24.383 2.056 0.881 0.508 0.871 0.452 CB 1.290 32 residues pruned to eliminate duplicates Z: 21 22.164 2.012 0.957 0.548 0.900 0.500 CB 1.335 21 residues pruned to eliminate duplicates Z: 35 21.900 2.052 0.738 0.472 0.794 0.500 CB 1.365 35 residues pruned to eliminate duplicates Z: 41 23.661 2.050 0.687 0.485 0.850 0.450 CB 1.292 41 residues pruned to eliminate duplicates Z: 36 25.660 2.050 0.883 0.545 0.800 0.400 CB 1.344 36 residues pruned to eliminate duplicates Z: 21 24.549 2.077 0.889 0.567 0.900 0.650 CB 1.457 21 residues pruned to eliminate duplicates Z: 36 21.238 2.001 0.667 0.452 0.857 0.657 CB 1.318 36 residues pruned to eliminate duplicates Z: 79 53.471 2.204 0.803 0.553 0.923 0.615 CB 1.568 79 residues pruned to eliminate duplicates Z: 90 46.410 2.159 0.678 0.532 0.854 0.584 CB 1.540 90 residues pruned to eliminate duplicates Z: 24 20.608 2.005 0.931 0.487 0.826 0.391 CB 1.362 24 residues pruned to eliminate duplicates Z: 15 26.750 2.054 1.087 0.669 0.929 0.571 CB 1.536 15 residues pruned to eliminate duplicates Z: 32 23.638 1.986 0.827 0.475 0.871 0.355 CB 1.378 32 residues pruned to eliminate duplicates Z: 21 26.344 2.055 1.010 0.567 0.950 0.450 CB 1.407 21 residues pruned to eliminate duplicates Z: 23 21.075 1.983 0.891 0.485 0.864 0.545 CB 1.408 23 residues pruned to eliminate duplicates Z: 50 50.684 2.341 0.837 0.691 0.898 0.592 CB 1.574 50 residues pruned to eliminate duplicates Z: 49 52.555 2.351 0.760 0.682 0.958 0.604 CB 1.618 48 residues pruned to eliminate duplicates Z: 11 11.686 2.005 0.108 0.813 1.000 0.600 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 13.148 2.033 0.252 0.804 0.900 0.600 CB 1.392 11 residues pruned to eliminate duplicates Z: 49 47.392 2.358 0.708 0.700 0.875 0.667 CB 1.617 49 residues pruned to eliminate duplicates Z: 48 58.729 2.391 0.867 0.706 0.979 0.617 CB 1.626 50 residues pruned to eliminate duplicates Z: 10 15.781 2.014 0.404 0.662 1.000 0.667 CB 1.600 10 residues pruned to eliminate duplicates Z: 50 45.907 2.338 0.719 0.659 0.898 0.653 CB 1.568 50 residues pruned to eliminate duplicates Z: 49 54.615 2.374 0.812 0.710 0.938 0.625 CB 1.615 49 residues pruned to eliminate duplicates Z: 48 55.473 2.395 0.719 0.710 0.979 0.660 CB 1.660 47 residues pruned to eliminate duplicates Z: 14 34.856 2.384 1.153 0.710 0.923 0.615 CB 1.686 14 residues pruned to eliminate duplicates Z: 48 52.764 2.394 0.775 0.706 0.915 0.596 CB 1.642 49 residues pruned to eliminate duplicates Z: 14 30.887 2.172 1.061 0.826 0.846 0.538 CA 1.705 14 residues pruned to eliminate duplicates Z: 49 55.368 2.372 0.860 0.691 0.938 0.667 CB 1.622 49 residues pruned to eliminate duplicates Z: 41 47.012 2.384 0.773 0.673 0.900 0.600 CB 1.666 41 residues pruned to eliminate duplicates Z: 48 52.445 2.383 0.745 0.698 0.957 0.617 CB 1.604 48 residues pruned to eliminate duplicates Z: 48 56.154 2.396 0.861 0.685 0.936 0.660 CB 1.656 48 residues pruned to eliminate duplicates Z: 13 38.191 2.337 1.244 0.852 0.917 0.583 CA 1.697 13 residues pruned to eliminate duplicates Z: 49 51.877 2.359 0.789 0.694 0.896 0.729 CB 1.659 49 residues pruned to eliminate duplicates Z: 48 58.541 2.390 0.818 0.707 0.979 0.681 CB 1.664 48 residues pruned to eliminate duplicates Z: 16 36.063 2.254 1.271 0.745 0.867 0.533 CA 1.686 16 residues pruned to eliminate duplicates Z: 49 57.315 2.380 0.850 0.707 0.958 0.667 CB 1.624 49 residues pruned to eliminate duplicates Z: 49 52.334 2.369 0.778 0.684 0.938 0.708 CB 1.615 49 residues pruned to eliminate duplicates Z: 48 54.690 2.395 0.822 0.698 0.936 0.596 CB 1.630 48 residues pruned to eliminate duplicates Z: 49 54.431 2.373 0.783 0.697 0.958 0.646 CB 1.619 49 residues pruned to eliminate duplicates Z: 49 56.675 2.366 0.847 0.708 0.958 0.646 CB 1.616 49 residues pruned to eliminate duplicates Z: 50 53.354 2.303 0.849 0.681 0.959 0.490 CB 1.581 50 residues pruned to eliminate duplicates Z: 49 54.935 2.371 0.879 0.702 0.938 0.542 CB 1.579 49 residues pruned to eliminate duplicates Z: 48 57.996 2.389 0.867 0.706 0.979 0.532 CB 1.607 48 residues pruned to eliminate duplicates Z: 49 55.185 2.359 0.931 0.691 0.917 0.583 CB 1.603 49 residues pruned to eliminate duplicates Z: 48 57.453 2.392 0.871 0.716 0.957 0.617 CB 1.610 48 residues pruned to eliminate duplicates Z: 50 53.577 2.317 0.782 0.687 0.980 0.653 CB 1.594 50 residues pruned to eliminate duplicates Z: 50 55.062 2.345 0.841 0.708 0.959 0.612 CB 1.572 49 residues pruned to eliminate duplicates Z: 17 35.468 2.482 0.925 0.909 0.938 0.375 CB 1.405 17 residues pruned to eliminate duplicates Z: 48 57.232 2.396 0.876 0.696 0.957 0.511 CB 1.622 48 residues pruned to eliminate duplicates Z: 42 54.779 2.357 1.041 0.692 0.951 0.561 CB 1.569 42 residues pruned to eliminate duplicates Z: 49 57.168 2.358 0.898 0.694 0.958 0.646 CB 1.611 49 residues pruned to eliminate duplicates Z: 48 60.105 2.392 0.995 0.689 0.957 0.511 CB 1.614 50 residues pruned to eliminate duplicates Z: 25 38.824 2.256 0.891 0.778 0.958 0.500 CB 1.516 25 residues pruned to eliminate duplicates Z: 48 55.929 2.366 0.817 0.707 0.979 0.511 CB 1.606 47 residues pruned to eliminate duplicates Z: 8 15.156 2.032 0.260 0.868 1.000 0.857 N 1.637 8 residues pruned to eliminate duplicates Z: 49 53.245 2.357 0.888 0.691 0.938 0.625 CB 1.547 49 residues pruned to eliminate duplicates Z: 49 52.656 2.329 0.799 0.698 0.958 0.604 CB 1.581 49 residues pruned to eliminate duplicates Z: 49 53.121 2.369 0.881 0.690 0.917 0.562 CB 1.578 49 residues pruned to eliminate duplicates Z: 42 51.267 2.354 0.958 0.689 0.951 0.488 CB 1.535 42 residues pruned to eliminate duplicates Z: 48 58.048 2.372 0.966 0.701 0.936 0.617 CB 1.615 48 residues pruned to eliminate duplicates Z: 17 20.782 2.142 0.717 0.451 0.812 0.500 CA 1.829 17 residues pruned to eliminate duplicates Z: 12 16.346 2.154 0.602 0.469 0.818 0.545 N 1.800 12 residues pruned to eliminate duplicates Z: 23 17.117 1.982 0.282 0.477 0.955 0.636 CB 1.541 23 residues pruned to eliminate duplicates Z: 25 25.934 2.224 0.723 0.491 0.792 0.458 CB 1.760 25 residues pruned to eliminate duplicates Z: 11 19.474 2.338 0.494 0.569 0.900 0.800 CA 1.832 11 residues pruned to eliminate duplicates Z: 27 24.178 2.208 0.655 0.524 0.769 0.538 CB 1.647 27 residues pruned to eliminate duplicates Z: 11 18.367 2.312 0.577 0.521 0.900 0.600 CA 1.733 11 residues pruned to eliminate duplicates Z: 11 16.701 2.286 0.575 0.446 0.900 0.700 CA 1.723 11 residues pruned to eliminate duplicates Z: 28 28.350 2.180 0.626 0.547 0.889 0.407 CA 1.654 28 residues pruned to eliminate duplicates Z: 20 11.224 1.920 0.368 0.398 0.789 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 59 49.165 2.284 0.733 0.580 0.862 0.603 CB 1.752 59 residues pruned to eliminate duplicates Z: 12 6.289 1.914 0.184 0.603 0.545 0.455 CB 1.390 12 residues pruned to eliminate duplicates Z: 47 48.642 2.322 0.864 0.540 0.870 0.522 CB 1.831 47 residues pruned to eliminate duplicates Z: 58 38.512 2.233 0.573 0.511 0.825 0.491 CA 1.743 58 residues pruned to eliminate duplicates Z: 15 14.343 2.192 0.380 0.599 0.786 0.214 CB 1.467 15 residues pruned to eliminate duplicates Z: 44 40.645 2.295 0.735 0.557 0.860 0.465 CB 1.711 44 residues pruned to eliminate duplicates Z: 42 35.477 2.296 0.685 0.473 0.854 0.439 CA 1.725 42 residues pruned to eliminate duplicates Z: 35 28.301 2.235 0.661 0.440 0.853 0.471 CB 1.631 35 residues pruned to eliminate duplicates Z: 21 20.248 2.177 0.697 0.443 0.850 0.250 CB 1.530 21 residues pruned to eliminate duplicates Z: 51 43.717 2.320 0.607 0.561 0.900 0.560 CA 1.736 51 residues pruned to eliminate duplicates Z: 38 46.986 2.309 0.872 0.576 0.892 0.622 CA 1.862 38 residues pruned to eliminate duplicates Z: 60 38.619 2.274 0.500 0.538 0.831 0.542 CB 1.709 60 residues pruned to eliminate duplicates Z: 47 42.011 2.242 0.731 0.514 0.870 0.609 CB 1.810 47 residues pruned to eliminate duplicates Z: 51 43.805 2.267 0.782 0.518 0.880 0.520 CB 1.713 51 residues pruned to eliminate duplicates Z: 47 43.779 2.245 0.784 0.558 0.870 0.565 CB 1.752 47 residues pruned to eliminate duplicates Z: 37 54.834 2.380 0.958 0.599 0.944 0.667 CA 1.889 37 residues pruned to eliminate duplicates Z: 39 46.441 2.329 0.985 0.540 0.868 0.553 CA 1.804 39 residues pruned to eliminate duplicates Z: 52 46.136 2.252 0.751 0.571 0.902 0.412 CB 1.696 52 residues pruned to eliminate duplicates Z: 59 49.103 2.308 0.713 0.540 0.862 0.534 CA 1.819 59 residues pruned to eliminate duplicates Z: 68 47.853 2.224 0.633 0.519 0.910 0.522 CB 1.736 68 residues pruned to eliminate duplicates Z: 36 43.280 2.361 0.704 0.554 0.943 0.600 CA 1.829 36 residues pruned to eliminate duplicates Z: 36 51.583 2.381 0.974 0.548 0.943 0.629 CB 1.877 36 residues pruned to eliminate duplicates Z: 26 35.359 2.351 0.681 0.568 0.920 0.480 CA 1.821 26 residues pruned to eliminate duplicates Z: 49 41.947 2.307 0.713 0.518 0.854 0.500 CB 1.762 49 residues pruned to eliminate duplicates Z: 47 45.263 2.325 0.732 0.526 0.913 0.478 CA 1.769 47 residues pruned to eliminate duplicates Z: 50 42.401 2.313 0.835 0.517 0.796 0.531 CB 1.762 50 residues pruned to eliminate duplicates Z: 37 44.887 2.365 0.796 0.564 0.889 0.583 CB 1.863 37 residues pruned to eliminate duplicates Z: 37 44.479 2.355 0.820 0.540 0.917 0.556 CA 1.815 37 residues pruned to eliminate duplicates Z: 44 52.197 2.344 0.914 0.571 0.907 0.558 CA 1.827 44 residues pruned to eliminate duplicates Z: 15 28.674 2.250 0.787 0.630 0.929 0.429 CA 1.816 15 residues pruned to eliminate duplicates Z: 39 46.462 2.330 0.910 0.559 0.868 0.553 CB 1.841 39 residues pruned to eliminate duplicates Z: 36 45.032 2.356 0.710 0.570 0.914 0.629 CA 1.931 36 residues pruned to eliminate duplicates Z: 45 50.052 2.366 0.866 0.558 0.886 0.500 CA 1.823 45 residues pruned to eliminate duplicates Z: 40 47.727 2.325 0.881 0.557 0.923 0.564 CA 1.791 40 residues pruned to eliminate duplicates Z: 47 47.639 2.329 0.705 0.543 0.957 0.609 CA 1.773 47 residues pruned to eliminate duplicates Z: 43 51.386 2.354 0.994 0.580 0.929 0.667 CA 1.685 43 residues pruned to eliminate duplicates Z: 49 48.567 2.309 0.802 0.523 0.938 0.542 CA 1.757 49 residues pruned to eliminate duplicates Z: 46 44.026 2.310 0.743 0.519 0.911 0.600 CB 1.755 46 residues pruned to eliminate duplicates Z: 38 51.554 2.361 0.923 0.583 0.919 0.649 CA 1.876 38 residues pruned to eliminate duplicates Z: 81 44.163 2.147 0.632 0.514 0.887 0.637 CB 1.566 83 residues pruned to eliminate duplicates Z: 6 3.987 1.503 0.692 0.435 0.800 0.400 CA 0.937 6 residues pruned to eliminate duplicates Z: 40 46.875 2.256 0.970 0.578 0.897 0.615 CA 1.745 40 residues pruned to eliminate duplicates Z: 34 19.589 2.001 0.541 0.546 0.879 0.667 CB 1.203 34 residues pruned to eliminate duplicates Z: 38 17.173 1.944 0.571 0.491 0.865 0.568 CB 1.078 38 residues pruned to eliminate duplicates Z: 36 18.582 1.966 0.549 0.515 0.886 0.543 CB 1.147 36 residues pruned to eliminate duplicates Z: 37 17.083 1.947 0.521 0.492 0.861 0.583 CB 1.125 37 residues pruned to eliminate duplicates Z: 27 11.864 1.941 0.395 0.371 0.846 0.500 CB 1.166 27 residues pruned to eliminate duplicates Z: 54 42.150 2.260 0.743 0.526 0.849 0.547 CB 1.688 54 residues pruned to eliminate duplicates Z: 23 12.825 2.055 0.432 0.414 0.773 0.455 CB 1.314 23 residues pruned to eliminate duplicates Z: 33 18.743 1.982 0.560 0.543 0.906 0.656 CB 1.133 33 residues pruned to eliminate duplicates Z: 34 18.464 1.990 0.526 0.565 0.879 0.697 CB 1.131 34 residues pruned to eliminate duplicates Z: 53 35.323 2.213 0.775 0.471 0.827 0.519 CB 1.553 53 residues pruned to eliminate duplicates Z: 23 12.169 1.928 0.577 0.390 0.818 0.455 CB 1.172 23 residues pruned to eliminate duplicates Z: 19 11.167 1.972 0.532 0.420 0.833 0.333 CB 1.136 19 residues pruned to eliminate duplicates Z: 31 18.066 1.965 0.525 0.522 0.900 0.600 CB 1.197 31 residues pruned to eliminate duplicates Z: 33 18.204 1.984 0.648 0.533 0.875 0.531 CB 1.089 33 residues pruned to eliminate duplicates Z: 25 14.690 2.114 0.323 0.484 0.875 0.500 CB 1.245 25 residues pruned to eliminate duplicates Z: 19 16.520 1.913 0.786 0.638 0.944 0.722 CB 1.060 19 residues pruned to eliminate duplicates Z: 35 17.832 1.967 0.499 0.523 0.941 0.559 CB 1.078 35 residues pruned to eliminate duplicates Z: 22 13.191 1.898 0.568 0.500 0.905 0.571 CB 1.070 22 residues pruned to eliminate duplicates Z: 36 18.643 1.972 0.546 0.495 0.943 0.514 CB 1.102 36 residues pruned to eliminate duplicates Z: 21 15.521 1.917 0.724 0.556 0.950 0.700 CB 1.047 21 residues pruned to eliminate duplicates Z: 17 14.527 1.871 0.680 0.613 1.000 0.625 CB 1.038 17 residues pruned to eliminate duplicates Z: 33 16.992 1.976 0.572 0.482 0.906 0.531 CB 1.087 33 residues pruned to eliminate duplicates Z: 36 18.725 1.952 0.530 0.503 0.914 0.629 CB 1.155 36 residues pruned to eliminate duplicates Z: 34 18.192 2.010 0.453 0.547 0.909 0.697 CB 1.140 34 residues pruned to eliminate duplicates Z: 22 13.970 1.907 0.572 0.549 0.905 0.810 CB 1.072 22 residues pruned to eliminate duplicates Z: 31 13.711 1.920 0.378 0.469 0.900 0.567 CB 1.084 31 residues pruned to eliminate duplicates Z: 30 16.155 1.985 0.368 0.540 0.897 0.586 CB 1.184 30 residues pruned to eliminate duplicates Z: 34 17.673 1.998 0.408 0.549 0.909 0.606 CB 1.146 34 residues pruned to eliminate duplicates Z: 34 16.695 1.982 0.432 0.544 0.879 0.697 CB 1.117 34 residues pruned to eliminate duplicates Z: 29 15.556 1.961 0.438 0.501 0.893 0.500 CB 1.166 29 residues pruned to eliminate duplicates Z: 32 12.888 1.798 0.498 0.432 0.871 0.645 CB 1.059 32 residues pruned to eliminate duplicates Z: 30 14.585 1.859 0.480 0.501 0.931 0.552 CB 1.056 30 residues pruned to eliminate duplicates Z: 44 17.190 1.953 0.382 0.443 0.884 0.581 CB 1.166 44 residues pruned to eliminate duplicates Z: 50 18.319 1.861 0.520 0.445 0.898 0.612 CB 1.090 50 residues pruned to eliminate duplicates Z: 21 11.471 1.685 0.469 0.417 0.900 0.650 CB 1.255 46 residues pruned to eliminate duplicates Z: 7 10.320 1.988 0.388 0.712 1.000 0.500 CB 1.261 7 residues pruned to eliminate duplicates Z: 45 15.111 1.910 0.330 0.485 0.864 0.500 CB 1.054 45 residues pruned to eliminate duplicates Z: 7 3.819 1.923 0.015 0.547 0.667 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 5.881 1.928 0.098 0.620 0.833 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 32 16.821 1.841 0.393 0.576 0.935 0.774 CB 1.171 32 residues pruned to eliminate duplicates Z: 34 19.022 1.794 0.630 0.524 0.970 0.636 CB 1.140 34 residues pruned to eliminate duplicates Z: 55 35.703 2.087 0.640 0.598 0.889 0.481 CB 1.454 55 residues pruned to eliminate duplicates Z: 49 44.075 2.189 0.804 0.648 0.938 0.604 CB 1.497 49 residues pruned to eliminate duplicates Z: 90 38.949 2.066 0.485 0.554 0.944 0.640 CB 1.353 90 residues pruned to eliminate duplicates Z: 50 45.029 2.190 0.691 0.656 0.980 0.551 CB 1.534 50 residues pruned to eliminate duplicates Z: 49 42.036 2.184 0.699 0.640 0.958 0.500 CB 1.498 49 residues pruned to eliminate duplicates Z: 41 41.328 2.251 0.684 0.686 0.925 0.625 CB 1.571 41 residues pruned to eliminate duplicates Z: 41 39.678 2.233 0.632 0.705 0.925 0.600 CB 1.545 41 residues pruned to eliminate duplicates Z: 40 42.297 2.266 0.647 0.705 0.923 0.590 CB 1.632 40 residues pruned to eliminate duplicates Z: 55 40.454 2.118 0.634 0.628 0.944 0.611 CB 1.493 55 residues pruned to eliminate duplicates Z: 81 36.235 2.079 0.498 0.554 0.913 0.550 CB 1.353 81 residues pruned to eliminate duplicates Z: 42 36.684 2.208 0.686 0.655 0.854 0.537 CB 1.560 42 residues pruned to eliminate duplicates Z: 56 37.958 2.110 0.569 0.636 0.945 0.673 CB 1.439 56 residues pruned to eliminate duplicates Z: 41 45.266 2.266 0.682 0.679 0.950 0.550 CB 1.675 41 residues pruned to eliminate duplicates Z: 43 41.494 2.204 0.736 0.650 0.976 0.524 CB 1.491 43 residues pruned to eliminate duplicates Z: 56 38.474 2.094 0.634 0.615 0.964 0.618 CB 1.411 56 residues pruned to eliminate duplicates Z: 68 39.026 2.087 0.562 0.601 0.955 0.642 CB 1.392 68 residues pruned to eliminate duplicates Z: 42 44.573 2.216 0.690 0.707 0.951 0.610 CB 1.618 42 residues pruned to eliminate duplicates Z: 56 39.615 2.091 0.672 0.607 0.964 0.600 CB 1.432 56 residues pruned to eliminate duplicates Z: 57 34.859 2.091 0.604 0.562 0.893 0.571 CB 1.465 57 residues pruned to eliminate duplicates Z: 44 41.588 2.202 0.758 0.679 0.930 0.651 CB 1.493 44 residues pruned to eliminate duplicates Z: 40 45.526 2.265 0.725 0.703 0.974 0.538 CB 1.591 40 residues pruned to eliminate duplicates Z: 40 51.737 2.268 0.917 0.716 0.974 0.462 CB 1.609 40 residues pruned to eliminate duplicates Z: 20 34.758 2.208 0.705 0.888 1.000 0.632 CB 1.526 20 residues pruned to eliminate duplicates Z: 41 50.286 2.235 0.962 0.695 0.950 0.475 CB 1.597 41 residues pruned to eliminate duplicates Z: 40 50.042 2.271 0.827 0.730 0.974 0.513 CB 1.611 40 residues pruned to eliminate duplicates Z: 40 49.986 2.277 0.846 0.705 0.974 0.590 CB 1.622 40 residues pruned to eliminate duplicates Z: 44 41.966 2.171 0.771 0.683 0.953 0.558 CB 1.475 44 residues pruned to eliminate duplicates Z: 41 46.632 2.247 0.898 0.682 0.925 0.575 CB 1.581 41 residues pruned to eliminate duplicates Z: 39 50.614 2.284 0.844 0.730 0.974 0.553 CB 1.627 39 residues pruned to eliminate duplicates Z: 40 50.070 2.288 0.868 0.722 0.974 0.615 CB 1.576 40 residues pruned to eliminate duplicates Z: 50 47.305 2.198 0.845 0.652 0.959 0.531 CB 1.508 50 residues pruned to eliminate duplicates Z: 41 46.075 2.235 0.815 0.697 0.950 0.425 CB 1.579 41 residues pruned to eliminate duplicates Z: 42 45.310 2.241 0.800 0.666 0.976 0.537 CB 1.542 42 residues pruned to eliminate duplicates Z: 41 47.153 2.265 0.871 0.708 0.950 0.650 CB 1.533 41 residues pruned to eliminate duplicates Z: 41 47.564 2.247 0.863 0.688 0.950 0.475 CB 1.592 41 residues pruned to eliminate duplicates Z: 43 41.157 2.217 0.829 0.668 0.929 0.548 CB 1.445 43 residues pruned to eliminate duplicates Z: 50 40.418 2.175 0.787 0.633 0.878 0.490 CB 1.493 50 residues pruned to eliminate duplicates Z: 43 43.205 2.215 0.819 0.690 0.952 0.571 CB 1.460 43 residues pruned to eliminate duplicates Z: 43 45.099 2.217 0.799 0.698 0.976 0.476 CB 1.492 43 residues pruned to eliminate duplicates Z: 40 49.856 2.262 0.869 0.719 0.974 0.564 CB 1.590 40 residues pruned to eliminate duplicates Z: 40 52.916 2.268 0.961 0.716 0.949 0.513 CB 1.651 40 residues pruned to eliminate duplicates Z: 13 7.680 1.841 0.086 0.676 0.833 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 29 21.698 2.057 0.524 0.538 0.857 0.536 CB 1.471 29 residues pruned to eliminate duplicates Z: 22 16.215 1.908 0.368 0.513 0.952 0.571 CB 1.404 22 residues pruned to eliminate duplicates Z: 13 10.456 1.782 0.091 0.670 0.917 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 28 22.046 2.171 0.447 0.584 0.852 0.704 CB 1.462 28 residues pruned to eliminate duplicates Z: 31 22.443 2.094 0.512 0.505 0.900 0.600 CB 1.431 31 residues pruned to eliminate duplicates Z: 33 24.381 2.077 0.634 0.430 0.906 0.500 CB 1.507 33 residues pruned to eliminate duplicates Z: 14 11.280 1.808 0.095 0.757 1.000 0.615 CB 1.257 14 residues pruned to eliminate duplicates Z: 32 24.030 2.082 0.540 0.554 0.903 0.581 CB 1.413 32 residues pruned to eliminate duplicates Z: 26 16.940 2.079 0.758 0.397 0.800 0.440 CB 1.292 26 residues pruned to eliminate duplicates Z: 35 19.894 2.069 0.405 0.473 0.912 0.529 CB 1.324 31 residues pruned to eliminate duplicates Z: 6 2.279 1.698 0.894 0.117 0.400 0.400 O 1.284 6 residues pruned to eliminate duplicates Z: 43 25.085 2.119 0.528 0.407 0.857 0.548 CB 1.538 43 residues pruned to eliminate duplicates Z: 32 20.865 2.078 0.368 0.539 0.871 0.613 CB 1.457 32 residues pruned to eliminate duplicates Z: 29 21.741 2.053 0.472 0.532 0.929 0.643 CB 1.418 29 residues pruned to eliminate duplicates Z: 33 25.225 2.109 0.506 0.562 0.938 0.656 CB 1.410 33 residues pruned to eliminate duplicates Z: 29 20.640 2.053 0.382 0.515 0.964 0.500 CB 1.404 29 residues pruned to eliminate duplicates Z: 19 25.116 2.242 0.875 0.553 0.889 0.444 CB 1.505 19 residues pruned to eliminate duplicates Z: 10 21.402 2.377 0.627 0.623 1.000 0.667 CB 1.642 10 residues pruned to eliminate duplicates Z: 13 10.212 2.110 0.322 0.538 0.750 0.417 CB 1.357 13 residues pruned to eliminate duplicates Z: 33 21.671 2.012 0.434 0.535 0.906 0.531 CB 1.414 33 residues pruned to eliminate duplicates Z: 42 23.651 2.106 0.430 0.461 0.854 0.512 CB 1.495 42 residues pruned to eliminate duplicates Z: 16 15.982 2.097 0.550 0.510 1.000 0.533 CB 1.257 16 residues pruned to eliminate duplicates 362 residues left after pruning, divided into chains as follows: A: 6 B: 44 C: 30 D: 25 E: 33 F: 48 G: 176 CC for partial structure against native data = 35.91 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.832, Connect. = 0.814 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.857, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.860, Connect. = 0.818 for dens.mod. cycle 6 = 0.300, Contrast = 0.863, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.862, Connect. = 0.820 for dens.mod. cycle 8 = 0.300, Contrast = 0.862, Connect. = 0.820 for dens.mod. cycle 9 = 0.300, Contrast = 0.860, Connect. = 0.821 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2178 peaks > 0.5 sigma used to seed fragment search Space for about 696 unique residues taking solvent into account 476 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 39.279 2.303 0.898 0.814 1.000 0.667 CB 1.974 B: 14 32.445 2.152 1.174 0.777 1.000 0.538 CB 1.506 C: 18 33.650 2.240 0.710 0.750 0.941 0.765 CA 1.811 14 residues pruned to eliminate duplicates D: 13 42.507 2.320 1.306 0.830 1.000 0.500 CB 1.725 14 residues pruned to eliminate duplicates E: 12 30.563 2.278 0.991 0.812 0.909 0.636 CA 1.703 12 residues pruned to eliminate duplicates F: 13 36.235 2.448 0.792 0.771 1.000 0.750 CA 1.876 13 residues pruned to eliminate duplicates G: 14 28.291 2.258 0.871 0.823 0.846 0.615 CB 1.659 14 residues pruned to eliminate duplicates H: 9 26.897 2.220 0.815 0.888 1.000 0.750 CA 1.701 I: 15 32.578 2.238 0.686 0.718 1.000 0.714 CB 1.895 15 residues pruned to eliminate duplicates J: 13 36.149 2.296 1.234 0.834 0.917 0.583 CB 1.664 13 residues pruned to eliminate duplicates K: 13 16.099 2.056 0.533 0.697 0.833 0.583 CB 1.477 L: 13 24.872 2.228 0.894 0.819 0.917 0.583 CB 1.407 13 residues pruned to eliminate duplicates M: 19 33.055 2.320 0.600 0.835 0.944 0.556 CB 1.665 N: 16 30.470 2.095 0.890 0.796 0.933 0.667 CB 1.642 16 residues pruned to eliminate duplicates O: 12 32.377 2.307 1.046 0.845 1.000 0.909 CB 1.538 P: 19 32.734 2.370 0.678 0.849 0.944 0.667 CB 1.523 Q: 19 28.420 2.344 0.452 0.846 0.944 0.722 CB 1.548 19 residues pruned to eliminate duplicates R: 15 24.108 2.198 0.627 0.699 0.857 0.571 CA 1.754 15 residues pruned to eliminate duplicates S: 17 33.847 2.375 0.783 0.894 0.938 0.625 CB 1.529 19 residues pruned to eliminate duplicates T: 46 47.397 2.322 0.928 0.514 0.867 0.600 CB 1.795 30 residues pruned to eliminate duplicates U: 13 32.740 2.286 1.073 0.825 0.917 0.583 CA 1.643 13 residues pruned to eliminate duplicates V: 20 33.067 2.232 0.648 0.850 1.000 0.737 CB 1.527 19 residues pruned to eliminate duplicates W: 46 46.145 2.313 0.857 0.529 0.889 0.667 CB 1.751 45 residues pruned to eliminate duplicates X: 21 26.808 2.106 0.577 0.851 0.950 0.650 CB 1.407 21 residues pruned to eliminate duplicates Y: 12 21.860 2.151 0.645 0.823 1.000 0.727 CA 1.408 Z: 44 44.477 2.385 0.815 0.545 0.814 0.558 CA 1.843 44 residues pruned to eliminate duplicates Z: 14 14.570 1.858 0.371 0.772 0.846 0.538 CB 1.474 14 residues pruned to eliminate duplicates Z: 18 31.562 2.408 0.737 0.868 0.941 0.529 CB 1.422 18 residues pruned to eliminate duplicates Z: 10 11.684 2.029 0.457 0.713 0.778 0.556 CA 1.396 10 residues pruned to eliminate duplicates Z: 12 26.097 2.296 0.545 0.680 1.000 0.636 CB 1.880 12 residues pruned to eliminate duplicates Z: 12 13.235 1.935 0.472 0.770 0.818 0.727 CB 1.347 Z: 19 31.666 2.262 0.438 0.860 1.000 0.944 CB 1.686 19 residues pruned to eliminate duplicates Z: 23 16.868 1.948 0.492 0.497 0.909 0.682 CB 1.367 Z: 43 39.043 2.344 0.621 0.547 0.929 0.714 CB 1.632 14 residues pruned to eliminate duplicates Z: 13 22.567 2.114 0.776 0.770 1.000 0.583 CB 1.367 Z: 17 38.657 2.483 0.922 0.898 0.938 0.562 CB 1.545 16 residues pruned to eliminate duplicates Z: 10 13.780 2.080 0.471 0.813 0.889 0.889 CB 1.287 12 residues pruned to eliminate duplicates Z: 15 27.532 2.226 0.741 0.725 0.857 0.643 CB 1.809 15 residues pruned to eliminate duplicates Z: 13 19.897 2.181 0.730 0.813 0.833 0.833 CB 1.392 13 residues pruned to eliminate duplicates Z: 49 45.619 2.332 0.819 0.574 0.833 0.521 CB 1.735 49 residues pruned to eliminate duplicates Z: 46 51.518 2.359 0.822 0.589 0.889 0.533 CA 1.845 47 residues pruned to eliminate duplicates Z: 14 22.294 2.137 0.689 0.785 0.923 0.692 CB 1.444 14 residues pruned to eliminate duplicates Z: 15 23.350 2.111 0.679 0.732 0.929 0.786 CB 1.539 14 residues pruned to eliminate duplicates Z: 18 34.136 2.427 0.988 0.866 0.882 0.471 CB 1.424 18 residues pruned to eliminate duplicates Z: 46 36.350 2.275 0.614 0.505 0.956 0.600 CB 1.536 46 residues pruned to eliminate duplicates Z: 19 39.257 2.298 0.818 0.872 0.944 0.722 CB 1.708 19 residues pruned to eliminate duplicates Z: 15 23.901 2.076 0.502 0.818 0.929 0.714 CA 1.674 15 residues pruned to eliminate duplicates Z: 9 14.863 1.807 0.387 0.865 1.000 0.875 CA 1.536 Z: 16 28.123 2.359 0.785 0.629 0.933 0.467 CB 1.636 15 residues pruned to eliminate duplicates Z: 18 31.105 2.212 0.904 0.742 0.824 0.529 CA 1.751 23 residues pruned to eliminate duplicates Z: 16 25.521 2.010 0.650 0.787 1.000 0.733 CB 1.543 16 residues pruned to eliminate duplicates Z: 13 33.869 2.263 1.191 0.837 0.917 0.583 CA 1.609 14 residues pruned to eliminate duplicates Z: 14 26.241 2.162 1.064 0.793 1.000 0.769 CB 1.261 14 residues pruned to eliminate duplicates Z: 9 24.504 2.257 1.089 0.894 1.000 0.750 CA 1.318 9 residues pruned to eliminate duplicates Z: 12 26.459 2.176 0.904 0.741 0.909 0.636 CA 1.707 12 residues pruned to eliminate duplicates Z: 18 12.691 2.072 0.501 0.455 0.765 0.529 CB 1.355 16 residues pruned to eliminate duplicates Z: 26 16.672 2.122 0.655 0.439 0.720 0.360 CB 1.405 22 residues pruned to eliminate duplicates Z: 42 40.048 2.337 0.630 0.539 0.976 0.659 CB 1.620 42 residues pruned to eliminate duplicates Z: 13 25.251 2.296 0.786 0.795 0.917 0.833 CA 1.498 13 residues pruned to eliminate duplicates Z: 49 53.440 2.354 0.690 0.691 0.979 0.688 CB 1.663 41 residues pruned to eliminate duplicates Z: 19 31.141 2.250 0.643 0.903 1.000 0.722 CB 1.415 19 residues pruned to eliminate duplicates Z: 20 30.761 2.211 0.537 0.861 1.000 0.789 CB 1.527 20 residues pruned to eliminate duplicates Z: 18 31.550 2.413 0.900 0.837 0.882 0.471 CB 1.414 18 residues pruned to eliminate duplicates Z: 11 25.052 2.164 0.852 0.852 1.000 0.400 CA 1.463 12 residues pruned to eliminate duplicates Z: 13 28.443 2.277 1.130 0.722 0.750 0.667 CB 1.848 13 residues pruned to eliminate duplicates Z: 10 17.523 2.188 0.360 0.747 1.000 0.556 CB 1.573 10 residues pruned to eliminate duplicates Z: 45 33.443 2.249 0.498 0.527 0.955 0.682 CB 1.527 45 residues pruned to eliminate duplicates Z: 10 14.436 2.034 0.382 0.860 1.000 0.778 CB 1.258 10 residues pruned to eliminate duplicates Z: 41 39.448 2.369 0.586 0.547 0.975 0.675 CB 1.627 41 residues pruned to eliminate duplicates Z: 6 8.609 2.186 -0.053 0.781 0.800 0.800 CA 1.814 6 residues pruned to eliminate duplicates Z: 12 30.586 2.339 0.901 0.864 0.909 0.909 CB 1.673 12 residues pruned to eliminate duplicates Z: 9 19.262 2.244 0.525 0.589 1.000 0.625 CA 1.827 Z: 21 36.749 2.126 0.868 0.900 1.000 0.600 CB 1.478 21 residues pruned to eliminate duplicates Z: 12 18.592 2.165 0.520 0.787 0.818 0.364 CB 1.618 12 residues pruned to eliminate duplicates Z: 44 39.481 2.357 0.586 0.545 0.930 0.744 CB 1.658 44 residues pruned to eliminate duplicates Z: 10 16.306 2.038 0.408 0.773 0.889 0.667 CA 1.673 9 residues pruned to eliminate duplicates Z: 9 20.628 2.297 0.917 0.823 0.875 0.625 CA 1.431 9 residues pruned to eliminate duplicates Z: 9 10.670 1.728 0.425 0.748 0.875 0.375 CA 1.403 Z: 11 17.045 2.105 0.565 0.557 1.000 0.800 CB 1.548 11 residues pruned to eliminate duplicates Z: 11 19.044 1.955 0.408 0.911 1.000 0.900 CA 1.550 Z: 8 23.623 2.450 1.024 0.889 0.857 0.429 CA 1.512 8 residues pruned to eliminate duplicates Z: 15 19.942 2.260 0.858 0.368 0.929 0.571 CA 1.575 15 residues pruned to eliminate duplicates Z: 12 19.299 2.104 0.844 0.885 0.909 0.727 CA 1.191 11 residues pruned to eliminate duplicates Z: 12 26.698 2.279 0.741 0.855 1.000 0.818 CB 1.497 12 residues pruned to eliminate duplicates Z: 9 15.804 2.000 0.599 0.576 1.000 0.625 CA 1.624 Z: 45 46.483 2.310 0.770 0.578 0.909 0.659 CB 1.749 29 residues pruned to eliminate duplicates Z: 9 11.765 1.981 0.341 0.823 0.875 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 13 12.209 1.607 0.511 0.833 0.917 0.583 N 1.188 13 residues pruned to eliminate duplicates Z: 19 33.778 2.221 0.714 0.860 0.944 0.778 CA 1.628 19 residues pruned to eliminate duplicates Z: 9 16.276 2.074 0.566 0.711 1.000 0.750 CA 1.463 Z: 36 19.530 2.031 0.436 0.483 0.829 0.571 CB 1.390 34 residues pruned to eliminate duplicates Z: 47 37.110 2.258 0.650 0.515 0.870 0.674 CA 1.664 47 residues pruned to eliminate duplicates Z: 7 14.180 2.261 0.455 0.770 0.833 0.500 CB 1.663 7 residues pruned to eliminate duplicates Z: 13 25.374 2.200 0.787 0.755 0.917 0.750 CB 1.619 13 residues pruned to eliminate duplicates Z: 10 17.758 2.105 0.322 0.879 1.000 1.000 CB 1.543 11 residues pruned to eliminate duplicates Z: 14 21.544 2.231 0.625 0.512 0.923 0.615 CB 1.765 14 residues pruned to eliminate duplicates Z: 10 13.190 1.966 0.360 0.883 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 10 18.938 2.045 0.961 0.867 0.889 0.667 CA 1.295 10 residues pruned to eliminate duplicates Z: 46 41.492 2.292 0.560 0.576 0.911 0.578 CB 1.766 46 residues pruned to eliminate duplicates Z: 16 12.859 2.146 0.675 0.513 0.667 0.600 CB 1.368 17 residues pruned to eliminate duplicates Z: 18 32.764 2.413 0.717 0.864 0.941 0.588 CB 1.494 18 residues pruned to eliminate duplicates Z: 7 6.025 1.565 0.320 0.557 0.833 0.500 N 1.352 7 residues pruned to eliminate duplicates Z: 6 8.710 2.025 0.020 0.741 1.000 0.800 CA 1.520 6 residues pruned to eliminate duplicates Z: 23 14.361 2.090 0.630 0.301 0.864 0.591 CB 1.298 22 residues pruned to eliminate duplicates Z: 80 49.710 2.204 0.748 0.545 0.924 0.519 CB 1.502 55 residues pruned to eliminate duplicates Z: 11 14.973 1.972 0.532 0.855 0.900 0.900 CB 1.285 11 residues pruned to eliminate duplicates Z: 30 26.291 2.181 0.588 0.495 0.966 0.621 CB 1.468 30 residues pruned to eliminate duplicates Z: 20 30.370 2.234 0.493 0.881 1.000 0.526 CB 1.513 20 residues pruned to eliminate duplicates Z: 13 29.044 2.205 1.054 0.882 0.917 0.917 CB 1.462 13 residues pruned to eliminate duplicates Z: 16 27.912 2.069 0.795 0.672 0.933 0.600 N 1.773 16 residues pruned to eliminate duplicates Z: 17 7.551 1.634 0.189 0.540 0.875 0.688 CB 1.069 Z: 14 23.135 2.290 0.552 0.706 0.846 0.615 CA 1.769 14 residues pruned to eliminate duplicates Z: 27 27.199 2.258 0.547 0.557 0.885 0.538 CB 1.634 27 residues pruned to eliminate duplicates Z: 20 24.756 2.013 0.874 0.635 0.947 0.789 CB 1.400 20 residues pruned to eliminate duplicates Z: 12 21.776 1.975 0.745 0.874 1.000 0.818 CA 1.387 12 residues pruned to eliminate duplicates Z: 16 27.604 2.283 0.381 0.898 0.933 0.867 CB 1.733 16 residues pruned to eliminate duplicates Z: 47 46.050 2.246 0.819 0.579 0.935 0.543 CA 1.646 46 residues pruned to eliminate duplicates Z: 10 17.866 2.070 0.585 0.880 0.889 0.889 CA 1.479 10 residues pruned to eliminate duplicates Z: 19 21.938 2.128 0.666 0.597 0.944 0.500 CB 1.409 12 residues pruned to eliminate duplicates Z: 10 23.731 2.043 0.774 0.824 1.000 0.778 CB 1.649 10 residues pruned to eliminate duplicates Z: 50 40.775 2.264 0.597 0.565 0.857 0.510 CB 1.764 50 residues pruned to eliminate duplicates Z: 19 29.648 2.203 0.674 0.909 1.000 0.556 CB 1.345 19 residues pruned to eliminate duplicates Z: 8 10.866 2.063 0.499 0.749 0.714 0.571 CB 1.488 8 residues pruned to eliminate duplicates Z: 39 16.078 2.007 0.344 0.355 0.816 0.421 CB 1.386 37 residues pruned to eliminate duplicates Z: 9 15.550 2.024 0.598 0.747 1.000 0.500 CA 1.363 9 residues pruned to eliminate duplicates Z: 24 20.597 2.035 0.886 0.536 0.913 0.478 CB 1.183 24 residues pruned to eliminate duplicates Z: 18 33.551 2.399 0.812 0.872 0.882 0.588 CB 1.546 18 residues pruned to eliminate duplicates Z: 15 31.305 2.196 0.838 0.696 0.929 0.571 CB 1.868 15 residues pruned to eliminate duplicates Z: 14 26.239 2.319 0.778 0.748 0.846 0.538 CA 1.671 14 residues pruned to eliminate duplicates Z: 12 23.453 2.055 0.921 0.858 1.000 0.636 CA 1.319 12 residues pruned to eliminate duplicates Z: 19 29.564 2.275 0.965 0.807 0.889 0.556 CB 1.342 19 residues pruned to eliminate duplicates Z: 8 7.697 1.707 0.544 0.742 0.714 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 45 17.992 1.929 0.422 0.484 0.886 0.636 CB 1.134 23 residues pruned to eliminate duplicates Z: 10 11.237 1.869 0.284 0.529 1.000 0.667 CB 1.517 16 residues pruned to eliminate duplicates Z: 25 38.448 2.423 0.802 0.575 0.958 0.750 CB 1.744 25 residues pruned to eliminate duplicates Z: 29 29.297 2.289 0.549 0.564 0.893 0.679 CA 1.645 29 residues pruned to eliminate duplicates Z: 9 20.788 2.210 1.081 0.774 0.875 0.625 CA 1.433 9 residues pruned to eliminate duplicates Z: 15 7.713 1.840 0.237 0.377 0.786 0.500 CA 1.314 15 residues pruned to eliminate duplicates Z: 37 48.174 2.406 0.889 0.546 0.917 0.639 CA 1.844 37 residues pruned to eliminate duplicates Z: 11 20.591 2.014 0.698 0.860 1.000 0.600 CA 1.400 11 residues pruned to eliminate duplicates Z: 17 18.387 2.111 0.704 0.594 0.812 0.500 CB 1.438 17 residues pruned to eliminate duplicates Z: 10 18.736 1.972 0.972 0.846 0.889 0.444 CA 1.342 10 residues pruned to eliminate duplicates Z: 16 28.910 2.408 0.397 0.931 0.933 0.733 CA 1.661 16 residues pruned to eliminate duplicates Z: 29 24.544 2.084 0.579 0.521 0.964 0.607 CB 1.432 29 residues pruned to eliminate duplicates Z: 11 10.087 1.777 0.628 0.346 0.900 0.600 O 1.449 Z: 13 24.961 2.250 0.583 0.793 0.917 0.750 CA 1.707 13 residues pruned to eliminate duplicates Z: 88 40.952 2.105 0.564 0.560 0.954 0.563 CB 1.319 86 residues pruned to eliminate duplicates Z: 20 18.413 2.106 0.647 0.613 0.684 0.368 CA 1.599 20 residues pruned to eliminate duplicates Z: 20 33.393 2.270 0.776 0.885 0.895 0.263 CB 1.533 20 residues pruned to eliminate duplicates Z: 13 24.821 2.169 0.869 0.886 0.917 0.833 CB 1.392 13 residues pruned to eliminate duplicates Z: 8 9.411 1.775 0.636 0.749 0.714 0.429 CA 1.374 8 residues pruned to eliminate duplicates Z: 13 21.202 2.153 0.983 0.870 0.750 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 10.995 1.964 0.558 0.543 0.727 0.636 CB 1.428 Z: 11 21.491 2.009 0.560 0.893 1.000 0.800 CB 1.557 11 residues pruned to eliminate duplicates Z: 57 49.862 2.222 0.726 0.569 0.964 0.536 CA 1.685 56 residues pruned to eliminate duplicates Z: 12 30.788 2.201 1.088 0.776 0.909 0.455 CB 1.741 12 residues pruned to eliminate duplicates Z: 42 58.516 2.427 0.921 0.686 0.976 0.634 CB 1.694 48 residues pruned to eliminate duplicates Z: 9 13.984 1.951 0.421 0.826 0.875 0.500 CA 1.537 9 residues pruned to eliminate duplicates Z: 12 14.583 1.927 0.361 0.790 0.818 0.727 N 1.588 12 residues pruned to eliminate duplicates Z: 19 24.367 2.115 0.756 0.630 0.833 0.722 CA 1.642 19 residues pruned to eliminate duplicates Z: 11 21.574 1.961 0.606 0.913 1.000 0.900 CB 1.533 11 residues pruned to eliminate duplicates Z: 48 19.745 1.954 0.361 0.485 0.936 0.638 CB 1.175 48 residues pruned to eliminate duplicates Z: 17 20.963 2.193 0.138 0.869 1.000 0.812 CB 1.534 17 residues pruned to eliminate duplicates Z: 16 24.621 2.062 0.684 0.787 1.000 0.533 CB 1.423 16 residues pruned to eliminate duplicates Z: 28 34.191 2.193 0.620 0.752 0.963 0.630 CB 1.537 40 residues pruned to eliminate duplicates Z: 18 9.805 2.005 0.533 0.468 0.706 0.353 CB 1.131 18 residues pruned to eliminate duplicates Z: 9 22.192 2.234 1.077 0.872 1.000 0.875 CA 1.233 9 residues pruned to eliminate duplicates Z: 10 12.455 1.884 0.847 0.602 0.778 0.667 CA 1.393 10 residues pruned to eliminate duplicates Z: 11 22.173 1.980 0.714 0.853 1.000 0.700 CB 1.527 11 residues pruned to eliminate duplicates Z: 30 29.154 2.361 0.535 0.477 0.966 0.655 CB 1.584 30 residues pruned to eliminate duplicates Z: 11 11.128 1.833 0.654 0.432 0.900 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 10 10.415 2.008 0.139 0.690 1.000 0.889 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 11.544 1.889 0.589 0.909 1.000 1.000 CB 0.965 9 residues pruned to eliminate duplicates Z: 14 26.914 2.212 0.977 0.779 0.769 0.385 CB 1.735 14 residues pruned to eliminate duplicates Z: 20 17.119 2.054 0.658 0.470 0.895 0.421 CB 1.328 20 residues pruned to eliminate duplicates Z: 37 20.038 1.915 0.678 0.524 0.917 0.639 CB 1.107 37 residues pruned to eliminate duplicates Z: 9 9.003 1.786 0.584 0.790 0.875 0.875 CB 0.997 9 residues pruned to eliminate duplicates Z: 19 24.527 2.307 0.234 0.880 1.000 0.889 CB 1.472 19 residues pruned to eliminate duplicates Z: 12 6.072 1.646 0.262 0.323 0.818 0.364 N 1.309 Z: 13 8.812 1.782 0.563 0.765 0.833 0.417 CB 0.867 13 residues pruned to eliminate duplicates Z: 7 2.791 1.569 -0.136 0.560 0.833 0.333 CB 0.952 Z: 10 17.574 1.923 0.443 0.839 1.000 0.889 CA 1.577 10 residues pruned to eliminate duplicates Z: 8 9.769 1.910 0.522 0.796 0.857 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 10 18.567 1.966 0.573 0.820 1.000 0.778 CA 1.516 10 residues pruned to eliminate duplicates Z: 11 6.857 1.783 0.342 0.657 0.600 0.300 CA 1.306 11 residues pruned to eliminate duplicates Z: 8 18.515 2.251 0.967 0.842 0.857 0.857 CA 1.374 8 residues pruned to eliminate duplicates Z: 10 6.157 1.732 0.587 0.423 0.778 0.444 CB 1.041 Z: 12 11.098 1.917 0.286 0.719 0.909 0.727 CB 1.224 12 residues pruned to eliminate duplicates Z: 11 15.188 1.896 0.302 0.886 1.000 1.000 CB 1.403 11 residues pruned to eliminate duplicates Z: 7 7.003 1.744 0.160 0.540 1.000 0.833 CB 1.359 7 residues pruned to eliminate duplicates Z: 14 12.198 2.023 0.531 0.418 0.846 0.538 CB 1.407 14 residues pruned to eliminate duplicates Z: 45 38.022 2.308 0.593 0.543 0.955 0.682 CB 1.566 45 residues pruned to eliminate duplicates Z: 43 42.471 2.335 0.737 0.562 0.952 0.690 CB 1.597 45 residues pruned to eliminate duplicates Z: 14 19.818 2.069 0.691 0.742 1.000 0.538 CB 1.265 14 residues pruned to eliminate duplicates Z: 10 9.826 2.108 -0.026 0.817 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 56 37.478 2.240 0.542 0.510 0.945 0.618 CB 1.533 56 residues pruned to eliminate duplicates Z: 6 5.481 1.922 -0.093 0.849 0.800 0.600 CB 1.304 Z: 18 37.149 2.395 1.125 0.887 0.941 0.412 CB 1.356 18 residues pruned to eliminate duplicates Z: 19 25.320 2.207 0.301 0.851 1.000 0.722 CA 1.539 19 residues pruned to eliminate duplicates Z: 23 14.517 1.983 0.193 0.430 0.955 0.682 CB 1.474 23 residues pruned to eliminate duplicates Z: 12 7.097 1.954 0.333 0.408 0.818 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 10 10.744 2.031 0.296 0.793 0.778 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 37 22.638 2.087 0.498 0.449 0.861 0.500 CB 1.477 37 residues pruned to eliminate duplicates Z: 12 11.721 1.920 0.255 0.739 0.818 0.455 CB 1.447 12 residues pruned to eliminate duplicates Z: 11 16.411 1.774 0.878 0.876 1.000 0.800 CB 1.132 Z: 6 4.534 1.933 -0.225 0.652 0.800 0.800 N 1.469 Z: 30 35.266 2.217 0.564 0.703 0.966 0.724 CB 1.625 29 residues pruned to eliminate duplicates Z: 11 8.673 1.938 -0.096 0.798 0.800 0.700 CB 1.507 11 residues pruned to eliminate duplicates Z: 15 25.920 2.113 0.891 0.713 0.929 0.429 CA 1.539 15 residues pruned to eliminate duplicates Z: 9 16.031 2.245 0.557 0.870 0.875 0.625 CA 1.353 9 residues pruned to eliminate duplicates Z: 36 13.480 1.862 0.435 0.283 0.829 0.486 CB 1.315 36 residues pruned to eliminate duplicates Z: 11 10.921 1.716 0.521 0.922 1.000 0.900 CB 0.930 11 residues pruned to eliminate duplicates Z: 10 9.071 1.675 0.279 0.779 0.778 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 9 13.171 1.871 0.396 0.818 0.875 0.625 O 1.545 6 residues pruned to eliminate duplicates Z: 70 45.973 2.272 0.611 0.527 0.870 0.478 CA 1.693 70 residues pruned to eliminate duplicates Z: 13 15.737 2.000 0.854 0.758 0.917 0.417 CA 1.062 13 residues pruned to eliminate duplicates Z: 11 11.299 1.897 0.436 0.450 0.900 0.500 CA 1.534 11 residues pruned to eliminate duplicates Z: 11 10.824 1.787 0.750 0.787 0.800 0.500 CA 1.063 11 residues pruned to eliminate duplicates Z: 12 16.121 1.986 0.471 0.884 1.000 0.727 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 8.176 1.869 0.377 0.774 0.750 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 10 18.305 2.164 0.610 0.800 0.889 0.556 CB 1.515 10 residues pruned to eliminate duplicates Z: 13 15.367 1.980 0.795 0.688 0.750 0.333 CA 1.401 13 residues pruned to eliminate duplicates Z: 32 20.995 2.005 0.681 0.523 0.903 0.613 CB 1.210 32 residues pruned to eliminate duplicates Z: 8 15.180 1.788 0.655 0.831 1.000 0.571 O 1.457 8 residues pruned to eliminate duplicates Z: 27 13.891 1.967 0.572 0.397 0.846 0.577 CB 1.161 27 residues pruned to eliminate duplicates Z: 30 32.749 2.317 0.571 0.555 0.897 0.552 CA 1.766 30 residues pruned to eliminate duplicates Z: 51 40.720 2.208 0.633 0.559 0.940 0.600 CA 1.604 51 residues pruned to eliminate duplicates Z: 11 16.341 2.096 0.484 0.817 0.900 0.600 CA 1.402 11 residues pruned to eliminate duplicates Z: 7 10.679 1.884 0.448 0.796 0.833 0.667 CB 1.480 7 residues pruned to eliminate duplicates Z: 14 24.259 2.216 1.103 0.768 0.769 0.615 CB 1.480 14 residues pruned to eliminate duplicates Z: 25 28.909 2.241 0.912 0.548 0.750 0.542 CA 1.753 25 residues pruned to eliminate duplicates Z: 24 19.164 2.215 0.317 0.564 0.957 0.696 CB 1.346 24 residues pruned to eliminate duplicates Z: 20 37.004 2.231 0.849 0.893 1.000 0.684 CB 1.477 20 residues pruned to eliminate duplicates Z: 9 17.588 2.199 0.837 0.824 1.000 0.625 CB 1.163 9 residues pruned to eliminate duplicates Z: 13 11.015 1.796 0.334 0.720 0.750 0.417 CB 1.450 13 residues pruned to eliminate duplicates Z: 12 10.112 1.869 -0.006 0.777 0.909 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 7 12.007 1.832 0.672 0.876 1.000 0.833 CB 1.163 7 residues pruned to eliminate duplicates Z: 33 40.947 2.340 0.587 0.643 0.906 0.625 CB 1.881 33 residues pruned to eliminate duplicates Z: 22 15.117 1.797 0.481 0.572 0.952 0.714 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 9.327 1.889 0.250 0.723 1.000 0.600 CA 1.444 Z: 27 32.831 2.364 0.592 0.585 0.885 0.577 CA 1.782 27 residues pruned to eliminate duplicates Z: 11 23.880 2.155 0.936 0.560 1.000 0.700 CA 1.707 11 residues pruned to eliminate duplicates Z: 10 8.767 1.896 0.020 0.823 0.889 0.778 CB 1.285 10 residues pruned to eliminate duplicates Z: 8 2.568 1.548 0.587 0.362 0.571 0.429 CB 0.802 Z: 14 17.830 1.928 1.018 0.657 0.846 0.538 CA 1.297 14 residues pruned to eliminate duplicates Z: 34 22.504 2.110 0.638 0.477 0.818 0.515 CB 1.418 34 residues pruned to eliminate duplicates Z: 18 12.067 1.858 0.379 0.564 0.882 0.706 CB 1.216 18 residues pruned to eliminate duplicates Z: 10 15.321 2.003 0.461 0.835 0.889 0.667 CB 1.471 10 residues pruned to eliminate duplicates Z: 12 12.331 1.838 0.262 0.756 0.909 0.818 CB 1.403 12 residues pruned to eliminate duplicates Z: 6 3.597 1.910 0.277 0.275 0.800 0.600 CB 1.064 Z: 51 32.686 2.213 0.420 0.563 0.840 0.640 CB 1.647 51 residues pruned to eliminate duplicates Z: 10 13.210 1.871 0.711 0.844 0.889 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 58 36.838 2.185 0.628 0.515 0.930 0.526 CB 1.454 58 residues pruned to eliminate duplicates Z: 7 5.549 1.931 -0.103 0.470 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 34 17.883 1.988 0.406 0.447 0.909 0.667 CB 1.294 35 residues pruned to eliminate duplicates Z: 10 13.102 1.665 0.438 0.847 1.000 0.778 O 1.354 9 residues pruned to eliminate duplicates Z: 45 47.038 2.304 0.842 0.588 0.886 0.545 CB 1.732 45 residues pruned to eliminate duplicates Z: 11 9.091 1.879 0.559 0.674 0.700 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 11 8.567 1.921 0.423 0.401 0.900 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 13 24.561 2.104 1.017 0.767 0.917 0.667 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 4.561 1.523 0.034 0.283 0.917 0.167 C 1.166 Z: 13 11.021 1.748 0.320 0.642 0.917 0.500 CA 1.318 17 residues pruned to eliminate duplicates Z: 32 45.848 2.338 0.823 0.618 0.935 0.581 CA 1.848 32 residues pruned to eliminate duplicates Z: 19 12.317 2.030 0.485 0.573 0.833 0.722 CB 1.077 19 residues pruned to eliminate duplicates Z: 11 16.080 2.028 0.368 0.879 1.000 0.900 CB 1.329 11 residues pruned to eliminate duplicates Z: 10 19.460 1.815 0.680 0.890 1.000 0.778 N 1.530 9 residues pruned to eliminate duplicates Z: 25 19.132 1.987 0.828 0.513 0.833 0.500 CB 1.274 25 residues pruned to eliminate duplicates Z: 7 14.232 1.895 0.976 0.843 0.833 0.667 CB 1.386 7 residues pruned to eliminate duplicates Z: 36 18.613 1.937 0.639 0.536 0.943 0.657 CB 1.015 36 residues pruned to eliminate duplicates Z: 46 39.759 2.279 0.544 0.569 0.867 0.578 CB 1.817 46 residues pruned to eliminate duplicates Z: 25 14.742 1.825 0.674 0.523 0.958 0.667 CB 1.005 25 residues pruned to eliminate duplicates Z: 11 25.950 1.985 0.878 0.920 1.000 0.600 CA 1.551 11 residues pruned to eliminate duplicates 6 1.836 1.269 0.720 0.748 1.000 0.600 N 0.302 ? Z: 9 14.118 1.856 0.624 0.777 0.875 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 32 23.142 2.064 0.625 0.567 0.871 0.419 CB 1.333 32 residues pruned to eliminate duplicates Z: 8 8.095 1.909 0.171 0.527 1.000 0.714 CA 1.334 8 residues pruned to eliminate duplicates Z: 9 11.552 1.788 0.235 0.846 1.000 0.750 CA 1.374 9 residues pruned to eliminate duplicates Z: 6 3.954 1.741 0.349 0.717 0.600 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 16.380 1.921 0.390 0.823 1.000 0.778 CB 1.545 10 residues pruned to eliminate duplicates Z: 6 2.985 1.112 0.462 0.621 0.800 0.600 N 0.915 Z: 14 8.410 1.681 0.325 0.477 0.923 0.615 CB 1.161 12 residues pruned to eliminate duplicates Z: 31 23.494 2.232 0.413 0.432 0.933 0.633 CB 1.564 31 residues pruned to eliminate duplicates Z: 14 26.720 2.226 0.639 0.796 1.000 0.923 CA 1.566 14 residues pruned to eliminate duplicates Z: 8 7.612 1.886 0.471 0.437 0.857 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 45 30.263 2.170 0.430 0.524 0.909 0.682 CB 1.580 45 residues pruned to eliminate duplicates Z: 54 42.211 2.196 0.620 0.556 0.943 0.604 CB 1.635 54 residues pruned to eliminate duplicates Z: 16 8.495 1.607 0.338 0.579 0.933 0.600 CB 1.013 10 residues pruned to eliminate duplicates Z: 7 4.569 1.508 -0.032 0.819 0.833 0.833 CB 1.163 7 residues pruned to eliminate duplicates Z: 8 9.590 1.772 0.262 0.890 0.857 0.857 CB 1.361 8 residues pruned to eliminate duplicates Z: 10 6.491 1.408 0.090 0.785 1.000 0.778 CA 1.097 7 residues pruned to eliminate duplicates Z: 11 26.728 2.029 0.884 0.929 1.000 0.400 CB 1.547 11 residues pruned to eliminate duplicates Z: 9 10.272 1.757 0.590 0.785 0.750 0.500 CB 1.349 9 residues pruned to eliminate duplicates Z: 7 12.104 1.932 0.832 0.830 0.833 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 12 26.625 2.013 0.975 0.825 1.000 0.727 CB 1.523 12 residues pruned to eliminate duplicates Z: 8 13.911 1.958 0.668 0.806 1.000 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 11 4.102 1.684 0.311 0.312 0.700 0.500 N 1.035 11 residues pruned to eliminate duplicates Z: 28 13.303 1.909 0.321 0.397 0.889 0.556 CB 1.273 28 residues pruned to eliminate duplicates Z: 13 13.213 2.070 0.474 0.530 0.917 0.583 CB 1.324 13 residues pruned to eliminate duplicates Z: 26 17.812 2.011 0.432 0.455 0.960 0.560 CB 1.350 26 residues pruned to eliminate duplicates Z: 58 40.008 2.177 0.500 0.555 0.912 0.509 CB 1.686 58 residues pruned to eliminate duplicates Z: 26 15.947 2.152 0.414 0.353 0.800 0.520 CA 1.536 26 residues pruned to eliminate duplicates Z: 11 20.364 2.354 0.811 0.691 0.800 0.400 CB 1.584 11 residues pruned to eliminate duplicates Z: 12 10.030 1.731 0.580 0.818 0.909 0.636 CB 0.923 11 residues pruned to eliminate duplicates Z: 8 15.244 2.040 0.779 0.823 1.000 0.429 CA 1.201 8 residues pruned to eliminate duplicates Z: 6 6.166 1.995 0.228 0.536 0.800 0.600 CA 1.358 5 residues pruned to eliminate duplicates Z: 9 25.899 2.059 1.376 0.877 1.000 0.500 CA 1.359 9 residues pruned to eliminate duplicates Z: 9 16.038 1.876 0.411 0.870 1.000 0.750 CB 1.565 9 residues pruned to eliminate duplicates Z: 9 12.194 2.084 0.394 0.853 0.875 0.750 CB 1.255 9 residues pruned to eliminate duplicates Z: 13 10.609 1.889 0.080 0.550 0.917 0.667 N 1.560 13 residues pruned to eliminate duplicates Z: 22 18.170 1.772 0.798 0.612 0.952 0.857 CB 1.175 23 residues pruned to eliminate duplicates Z: 44 37.247 2.304 0.591 0.532 0.930 0.698 CB 1.614 44 residues pruned to eliminate duplicates Z: 8 15.679 2.098 0.720 0.796 0.857 0.571 CA 1.479 8 residues pruned to eliminate duplicates Z: 21 22.055 2.284 0.332 0.629 0.900 0.600 CB 1.595 21 residues pruned to eliminate duplicates Z: 14 14.100 1.853 0.260 0.794 1.000 0.462 CB 1.295 14 residues pruned to eliminate duplicates Z: 8 23.081 2.381 0.913 0.863 1.000 0.857 CA 1.405 8 residues pruned to eliminate duplicates Z: 32 35.667 2.295 0.628 0.648 0.903 0.677 CA 1.653 32 residues pruned to eliminate duplicates Z: 9 16.817 2.274 0.638 0.596 0.875 0.750 CB 1.664 9 residues pruned to eliminate duplicates Z: 13 6.505 1.745 0.404 0.290 0.917 0.500 CB 1.059 Z: 11 13.308 1.717 0.775 0.927 1.000 0.800 CB 0.968 11 residues pruned to eliminate duplicates Z: 16 24.828 2.246 0.669 0.586 0.933 0.600 CA 1.686 16 residues pruned to eliminate duplicates Z: 39 38.108 2.130 0.752 0.552 0.947 0.684 CB 1.661 39 residues pruned to eliminate duplicates Z: 10 9.889 1.715 0.460 0.779 0.889 0.667 N 1.158 10 residues pruned to eliminate duplicates Z: 7 10.209 1.846 0.522 0.794 0.833 0.667 CB 1.376 7 residues pruned to eliminate duplicates Z: 8 4.877 1.965 -0.237 0.399 1.000 0.286 CB 1.367 8 residues pruned to eliminate duplicates Z: 17 12.010 2.060 0.428 0.511 0.812 0.500 CB 1.243 17 residues pruned to eliminate duplicates Z: 9 8.864 1.710 0.291 0.787 1.000 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 49 27.276 2.014 0.554 0.478 0.938 0.667 CB 1.372 49 residues pruned to eliminate duplicates Z: 37 50.789 2.336 0.883 0.692 0.972 0.556 CB 1.661 37 residues pruned to eliminate duplicates Z: 35 40.457 2.321 0.773 0.568 0.941 0.706 CA 1.677 34 residues pruned to eliminate duplicates Z: 11 24.852 2.049 0.823 0.813 1.000 0.900 CA 1.602 11 residues pruned to eliminate duplicates Z: 10 8.774 1.562 0.657 0.732 0.889 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 10 14.634 1.779 1.352 0.928 1.000 0.889 CB 0.816 10 residues pruned to eliminate duplicates Z: 12 7.229 1.686 0.069 0.514 0.909 0.545 CB 1.312 12 residues pruned to eliminate duplicates Z: 7 2.342 1.293 0.662 0.269 0.833 0.333 CB 0.694 Z: 14 10.394 2.055 0.484 0.319 0.769 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 35 34.178 2.204 0.522 0.584 0.912 0.618 CB 1.768 35 residues pruned to eliminate duplicates Z: 33 19.041 1.879 0.658 0.521 0.906 0.656 CB 1.168 33 residues pruned to eliminate duplicates Z: 14 23.609 2.311 0.684 0.827 0.846 0.615 CB 1.499 14 residues pruned to eliminate duplicates Z: 13 14.213 1.875 0.223 0.729 1.000 0.750 CA 1.456 13 residues pruned to eliminate duplicates Z: 37 43.860 2.382 0.633 0.562 0.944 0.667 CB 1.874 37 residues pruned to eliminate duplicates Z: 6 4.367 1.248 0.691 0.798 1.000 0.800 C 0.713 Z: 18 26.600 2.217 0.512 0.887 0.941 0.647 CB 1.475 18 residues pruned to eliminate duplicates Z: 23 15.699 1.778 0.584 0.538 0.955 0.727 CB 1.199 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 25.318 2.137 0.710 0.717 1.000 0.786 CA 1.521 15 residues pruned to eliminate duplicates Z: 44 45.282 2.349 0.680 0.600 0.977 0.767 CB 1.629 43 residues pruned to eliminate duplicates Z: 13 29.921 2.296 0.907 0.779 0.917 0.667 CB 1.683 14 residues pruned to eliminate duplicates Z: 13 32.737 2.240 1.079 0.879 0.917 0.833 CB 1.605 13 residues pruned to eliminate duplicates Z: 44 42.090 2.337 0.598 0.563 0.977 0.721 CB 1.656 44 residues pruned to eliminate duplicates Z: 28 32.798 2.355 0.647 0.535 0.889 0.704 CB 1.768 28 residues pruned to eliminate duplicates Z: 43 41.212 2.335 0.602 0.570 0.976 0.690 CB 1.628 43 residues pruned to eliminate duplicates Z: 13 31.021 2.320 0.894 0.834 1.000 0.667 CA 1.528 13 residues pruned to eliminate duplicates Z: 44 41.788 2.341 0.656 0.588 0.953 0.651 CB 1.585 44 residues pruned to eliminate duplicates Z: 29 34.030 2.324 0.625 0.529 0.964 0.714 CB 1.716 29 residues pruned to eliminate duplicates Z: 27 37.094 2.406 0.681 0.570 0.962 0.731 CB 1.748 27 residues pruned to eliminate duplicates Z: 70 39.971 2.183 0.650 0.499 0.928 0.565 CB 1.443 70 residues pruned to eliminate duplicates Z: 45 35.257 2.319 0.501 0.515 0.932 0.591 CB 1.614 45 residues pruned to eliminate duplicates Z: 28 35.004 2.353 0.630 0.556 0.963 0.630 CB 1.728 28 residues pruned to eliminate duplicates Z: 45 34.247 2.315 0.553 0.504 0.909 0.591 CB 1.573 45 residues pruned to eliminate duplicates Z: 44 39.682 2.339 0.582 0.552 0.953 0.558 CB 1.630 44 residues pruned to eliminate duplicates Z: 42 38.391 2.360 0.598 0.565 0.951 0.634 CB 1.570 42 residues pruned to eliminate duplicates Z: 45 39.557 2.323 0.614 0.523 0.955 0.591 CB 1.629 45 residues pruned to eliminate duplicates Z: 43 34.700 2.323 0.533 0.534 0.929 0.595 CB 1.567 43 residues pruned to eliminate duplicates Z: 45 36.576 2.304 0.535 0.520 0.955 0.659 CB 1.601 45 residues pruned to eliminate duplicates Z: 43 37.601 2.335 0.521 0.554 0.952 0.643 CB 1.627 43 residues pruned to eliminate duplicates Z: 43 36.572 2.329 0.516 0.541 0.952 0.690 CB 1.612 43 residues pruned to eliminate duplicates Z: 45 36.652 2.305 0.533 0.536 0.932 0.773 CB 1.620 45 residues pruned to eliminate duplicates Z: 45 34.076 2.315 0.511 0.489 0.932 0.636 CB 1.593 45 residues pruned to eliminate duplicates Z: 41 44.523 2.403 0.663 0.586 0.975 0.700 CB 1.664 41 residues pruned to eliminate duplicates Z: 43 37.568 2.333 0.581 0.526 0.952 0.690 CB 1.609 43 residues pruned to eliminate duplicates Z: 46 38.387 2.274 0.612 0.542 0.956 0.600 CB 1.568 46 residues pruned to eliminate duplicates Z: 45 38.879 2.299 0.583 0.539 0.955 0.659 CB 1.624 45 residues pruned to eliminate duplicates Z: 42 42.833 2.382 0.640 0.557 0.976 0.707 CB 1.660 41 residues pruned to eliminate duplicates Z: 6 3.773 1.819 0.825 0.233 0.600 0.200 N 1.156 6 residues pruned to eliminate duplicates Z: 43 43.329 2.363 0.704 0.552 0.976 0.738 CB 1.616 43 residues pruned to eliminate duplicates Z: 21 11.788 2.005 0.471 0.455 0.900 0.750 CB 1.041 10 residues pruned to eliminate duplicates Z: 7 2.308 1.556 0.721 0.374 1.000 0.500 CB 0.403 7 residues pruned to eliminate duplicates Z: 45 40.233 2.305 0.618 0.580 0.955 0.750 CB 1.577 45 residues pruned to eliminate duplicates Z: 13 9.137 1.898 0.490 0.449 0.917 0.667 CB 1.072 13 residues pruned to eliminate duplicates Z: 44 37.975 2.326 0.524 0.558 0.977 0.837 CB 1.580 44 residues pruned to eliminate duplicates Z: 33 23.556 2.154 0.453 0.519 0.875 0.625 CB 1.493 33 residues pruned to eliminate duplicates Z: 19 9.325 1.909 0.476 0.339 0.889 0.389 CB 1.046 15 residues pruned to eliminate duplicates Z: 6 8.708 1.534 1.011 0.476 1.000 0.600 C 1.293 6 residues pruned to eliminate duplicates Z: 11 11.000 1.866 0.422 0.480 0.900 0.600 CB 1.487 11 residues pruned to eliminate duplicates Z: 56 45.259 2.232 0.661 0.536 0.909 0.527 CB 1.748 57 residues pruned to eliminate duplicates Z: 12 23.534 2.117 0.723 0.714 1.000 0.545 CA 1.603 12 residues pruned to eliminate duplicates Z: 48 42.055 2.254 0.634 0.548 0.915 0.511 CA 1.737 48 residues pruned to eliminate duplicates Z: 45 48.734 2.316 0.762 0.585 0.932 0.568 CA 1.781 45 residues pruned to eliminate duplicates Z: 47 46.990 2.282 0.670 0.582 0.935 0.543 CB 1.797 47 residues pruned to eliminate duplicates Z: 45 48.574 2.310 0.739 0.590 0.909 0.614 CB 1.839 45 residues pruned to eliminate duplicates Z: 57 45.036 2.216 0.695 0.567 0.911 0.625 CA 1.648 57 residues pruned to eliminate duplicates Z: 45 48.654 2.310 0.690 0.598 0.932 0.591 CB 1.835 45 residues pruned to eliminate duplicates Z: 57 38.896 2.210 0.518 0.574 0.857 0.518 CB 1.683 57 residues pruned to eliminate duplicates Z: 91 49.213 2.163 0.687 0.550 0.900 0.544 CB 1.504 90 residues pruned to eliminate duplicates Z: 6 4.920 1.681 0.809 0.601 0.800 0.200 CB 0.821 6 residues pruned to eliminate duplicates Z: 46 44.992 2.293 0.672 0.577 0.911 0.578 CB 1.783 46 residues pruned to eliminate duplicates Z: 45 34.813 2.214 0.632 0.526 0.841 0.523 CB 1.683 45 residues pruned to eliminate duplicates Z: 33 38.849 2.343 0.653 0.569 0.938 0.719 CA 1.769 33 residues pruned to eliminate duplicates Z: 46 50.995 2.317 0.683 0.599 1.000 0.600 CB 1.774 46 residues pruned to eliminate duplicates Z: 49 46.267 2.262 0.761 0.557 0.938 0.562 CB 1.692 49 residues pruned to eliminate duplicates Z: 28 38.831 2.347 0.651 0.621 0.963 0.593 CA 1.787 28 residues pruned to eliminate duplicates Z: 24 25.921 2.154 0.721 0.482 0.913 0.522 CB 1.626 24 residues pruned to eliminate duplicates Z: 27 27.008 2.254 0.726 0.523 0.885 0.615 CB 1.504 27 residues pruned to eliminate duplicates Z: 45 51.259 2.329 0.794 0.588 0.955 0.591 CA 1.781 45 residues pruned to eliminate duplicates Z: 56 45.871 2.205 0.756 0.549 0.927 0.582 CB 1.643 56 residues pruned to eliminate duplicates Z: 27 31.459 2.261 0.893 0.549 0.846 0.538 CB 1.623 27 residues pruned to eliminate duplicates Z: 34 44.933 2.334 0.799 0.568 0.970 0.576 CB 1.799 34 residues pruned to eliminate duplicates Z: 46 46.161 2.293 0.646 0.581 0.978 0.622 CA 1.725 46 residues pruned to eliminate duplicates Z: 45 46.166 2.332 0.744 0.581 0.909 0.614 CB 1.741 45 residues pruned to eliminate duplicates Z: 26 23.678 2.277 0.721 0.526 0.760 0.600 CA 1.550 26 residues pruned to eliminate duplicates Z: 25 30.581 2.339 0.660 0.603 0.875 0.625 CA 1.667 25 residues pruned to eliminate duplicates Z: 26 28.345 2.286 0.621 0.576 0.920 0.720 CA 1.546 26 residues pruned to eliminate duplicates Z: 46 42.277 2.272 0.633 0.587 0.911 0.689 CB 1.714 46 residues pruned to eliminate duplicates Z: 26 31.735 2.252 0.822 0.533 0.920 0.720 CB 1.628 26 residues pruned to eliminate duplicates Z: 46 49.183 2.315 0.747 0.563 0.978 0.578 CA 1.744 46 residues pruned to eliminate duplicates Z: 27 25.616 2.257 0.725 0.490 0.885 0.654 CB 1.473 27 residues pruned to eliminate duplicates Z: 26 29.426 2.334 0.663 0.541 0.920 0.640 CB 1.583 26 residues pruned to eliminate duplicates Z: 46 45.991 2.299 0.696 0.564 0.956 0.556 CA 1.730 46 residues pruned to eliminate duplicates Z: 45 49.054 2.304 0.841 0.556 0.932 0.614 CA 1.772 45 residues pruned to eliminate duplicates Z: 34 43.408 2.339 0.760 0.566 0.970 0.545 CA 1.775 34 residues pruned to eliminate duplicates Z: 57 45.187 2.224 0.653 0.536 0.911 0.589 CB 1.741 57 residues pruned to eliminate duplicates Z: 45 52.408 2.332 0.819 0.597 0.955 0.568 CB 1.779 45 residues pruned to eliminate duplicates Z: 46 53.065 2.317 0.866 0.577 0.978 0.622 CA 1.736 46 residues pruned to eliminate duplicates Z: 25 16.347 2.155 0.563 0.371 0.792 0.542 CB 1.436 25 residues pruned to eliminate duplicates Z: 14 15.503 2.110 0.687 0.577 0.846 0.462 CB 1.325 14 residues pruned to eliminate duplicates Z: 33 22.986 2.057 0.747 0.566 0.875 0.531 CB 1.212 33 residues pruned to eliminate duplicates Z: 57 32.676 2.066 0.725 0.522 0.911 0.500 CB 1.317 57 residues pruned to eliminate duplicates Z: 33 27.284 2.099 0.734 0.559 0.938 0.531 CB 1.335 33 residues pruned to eliminate duplicates Z: 8 14.669 2.002 0.717 0.731 1.000 0.429 CB 1.311 8 residues pruned to eliminate duplicates Z: 33 27.248 2.110 0.715 0.564 0.906 0.500 CB 1.380 33 residues pruned to eliminate duplicates Z: 33 26.399 2.112 0.757 0.558 0.938 0.531 CB 1.267 33 residues pruned to eliminate duplicates Z: 36 25.151 2.077 0.769 0.528 0.914 0.429 CB 1.232 36 residues pruned to eliminate duplicates Z: 51 32.387 2.131 0.676 0.544 0.920 0.520 CB 1.336 51 residues pruned to eliminate duplicates Z: 33 22.455 2.071 0.670 0.553 0.844 0.438 CB 1.292 33 residues pruned to eliminate duplicates Z: 12 17.783 2.162 0.681 0.577 0.909 0.545 CB 1.507 12 residues pruned to eliminate duplicates Z: 13 17.388 2.134 0.803 0.545 0.917 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 20 22.537 2.096 0.836 0.596 0.947 0.526 CB 1.294 20 residues pruned to eliminate duplicates Z: 19 21.127 2.080 0.723 0.631 0.889 0.611 CB 1.382 19 residues pruned to eliminate duplicates Z: 28 18.895 2.050 0.772 0.528 0.815 0.370 CB 1.195 28 residues pruned to eliminate duplicates Z: 33 23.391 2.096 0.545 0.550 0.938 0.531 CB 1.297 33 residues pruned to eliminate duplicates Z: 33 23.007 2.083 0.658 0.532 0.875 0.438 CB 1.304 33 residues pruned to eliminate duplicates Z: 22 25.758 2.084 0.912 0.571 0.952 0.524 CB 1.384 22 residues pruned to eliminate duplicates Z: 80 43.480 2.185 0.636 0.526 0.911 0.494 CB 1.463 80 residues pruned to eliminate duplicates Z: 23 22.777 2.023 0.848 0.539 0.955 0.455 CB 1.310 23 residues pruned to eliminate duplicates Z: 23 20.614 2.044 0.853 0.515 0.909 0.500 CB 1.257 23 residues pruned to eliminate duplicates Z: 66 32.771 2.039 0.617 0.495 0.892 0.508 CB 1.388 66 residues pruned to eliminate duplicates Z: 22 25.203 2.086 0.937 0.577 0.905 0.571 CB 1.396 22 residues pruned to eliminate duplicates Z: 26 19.795 1.943 0.901 0.458 0.880 0.400 CB 1.271 26 residues pruned to eliminate duplicates Z: 79 49.003 2.210 0.707 0.546 0.910 0.590 CB 1.545 79 residues pruned to eliminate duplicates Z: 79 49.318 2.173 0.779 0.527 0.910 0.487 CB 1.546 79 residues pruned to eliminate duplicates Z: 55 35.609 2.077 0.775 0.525 0.907 0.444 CB 1.414 55 residues pruned to eliminate duplicates Z: 36 20.428 2.000 0.642 0.483 0.857 0.571 CB 1.248 36 residues pruned to eliminate duplicates Z: 22 23.858 2.089 0.859 0.560 0.905 0.810 CB 1.398 22 residues pruned to eliminate duplicates Z: 55 34.087 2.069 0.698 0.512 0.907 0.519 CB 1.438 55 residues pruned to eliminate duplicates Z: 13 20.733 1.988 0.648 0.737 0.917 0.667 CA 1.611 13 residues pruned to eliminate duplicates Z: 49 48.093 2.371 0.646 0.695 0.917 0.708 CB 1.624 49 residues pruned to eliminate duplicates Z: 49 57.250 2.380 0.787 0.690 0.979 0.604 CB 1.668 49 residues pruned to eliminate duplicates Z: 12 15.557 1.985 0.178 0.856 1.000 0.727 CA 1.479 12 residues pruned to eliminate duplicates Z: 49 49.584 2.383 0.725 0.660 0.917 0.667 CB 1.639 49 residues pruned to eliminate duplicates Z: 49 52.850 2.381 0.752 0.673 0.917 0.583 CB 1.701 49 residues pruned to eliminate duplicates Z: 9 10.545 2.169 0.087 0.766 0.875 0.500 CB 1.427 9 residues pruned to eliminate duplicates Z: 49 47.816 2.382 0.618 0.673 0.917 0.604 CB 1.666 49 residues pruned to eliminate duplicates Z: 11 14.467 2.203 0.554 0.538 0.900 0.600 CB 1.431 11 residues pruned to eliminate duplicates Z: 22 39.412 2.368 0.875 0.717 0.952 0.857 CB 1.672 22 residues pruned to eliminate duplicates Z: 13 39.293 2.551 1.183 0.721 0.917 0.500 CA 1.819 13 residues pruned to eliminate duplicates Z: 49 53.597 2.388 0.826 0.670 0.896 0.583 CB 1.693 49 residues pruned to eliminate duplicates Z: 50 47.859 2.366 0.718 0.663 0.918 0.633 CB 1.575 50 residues pruned to eliminate duplicates Z: 50 49.593 2.333 0.730 0.657 0.939 0.531 CB 1.617 50 residues pruned to eliminate duplicates Z: 48 58.784 2.405 0.866 0.687 0.979 0.511 CB 1.645 48 residues pruned to eliminate duplicates Z: 50 53.802 2.372 0.845 0.655 0.918 0.551 CB 1.656 50 residues pruned to eliminate duplicates Z: 48 57.486 2.407 0.850 0.711 0.915 0.702 CB 1.699 48 residues pruned to eliminate duplicates Z: 49 54.274 2.373 0.747 0.693 0.958 0.625 CB 1.654 49 residues pruned to eliminate duplicates Z: 13 32.983 2.308 0.931 0.813 1.000 0.417 CA 1.627 13 residues pruned to eliminate duplicates Z: 49 46.947 2.356 0.658 0.649 0.938 0.604 CB 1.610 49 residues pruned to eliminate duplicates Z: 49 50.674 2.373 0.760 0.671 0.917 0.646 CB 1.631 49 residues pruned to eliminate duplicates Z: 49 51.444 2.392 0.761 0.676 0.896 0.625 CB 1.672 49 residues pruned to eliminate duplicates Z: 48 58.817 2.401 0.888 0.686 0.957 0.681 CB 1.667 48 residues pruned to eliminate duplicates Z: 44 51.581 2.354 0.948 0.677 0.884 0.651 CB 1.649 44 residues pruned to eliminate duplicates Z: 50 53.082 2.344 0.846 0.671 0.918 0.673 CB 1.629 50 residues pruned to eliminate duplicates Z: 50 53.048 2.359 0.813 0.667 0.918 0.612 CB 1.654 50 residues pruned to eliminate duplicates Z: 59 61.648 2.379 0.907 0.680 0.914 0.638 CB 1.655 106 residues pruned to eliminate duplicates Z: 18 30.813 2.401 0.789 0.815 0.882 0.588 CB 1.499 18 residues pruned to eliminate duplicates Z: 48 55.843 2.401 0.848 0.680 0.936 0.638 CB 1.661 48 residues pruned to eliminate duplicates Z: 49 54.036 2.360 0.772 0.685 0.958 0.562 CB 1.643 49 residues pruned to eliminate duplicates Z: 49 55.596 2.365 0.790 0.680 0.958 0.562 CB 1.676 49 residues pruned to eliminate duplicates Z: 49 51.049 2.373 0.797 0.681 0.896 0.521 CB 1.633 49 residues pruned to eliminate duplicates Z: 48 58.595 2.392 0.939 0.683 0.957 0.553 CB 1.627 48 residues pruned to eliminate duplicates Z: 48 57.095 2.385 0.934 0.692 0.936 0.532 CB 1.618 48 residues pruned to eliminate duplicates Z: 48 56.730 2.377 0.950 0.687 0.915 0.574 CB 1.644 48 residues pruned to eliminate duplicates Z: 49 55.679 2.372 0.895 0.682 0.917 0.562 CB 1.651 49 residues pruned to eliminate duplicates Z: 43 51.351 2.335 1.042 0.662 0.905 0.452 CB 1.581 43 residues pruned to eliminate duplicates Z: 48 54.519 2.380 0.818 0.680 0.936 0.574 CB 1.665 48 residues pruned to eliminate duplicates Z: 48 56.661 2.387 1.009 0.667 0.915 0.511 CB 1.613 48 residues pruned to eliminate duplicates Z: 49 53.894 2.373 0.808 0.666 0.938 0.646 CB 1.659 49 residues pruned to eliminate duplicates Z: 49 56.167 2.387 0.900 0.681 0.938 0.562 CB 1.614 49 residues pruned to eliminate duplicates Z: 49 54.835 2.354 0.834 0.695 0.938 0.729 CB 1.636 49 residues pruned to eliminate duplicates Z: 49 59.786 2.372 0.984 0.679 0.958 0.500 CB 1.623 49 residues pruned to eliminate duplicates Z: 48 57.704 2.385 0.929 0.690 0.936 0.511 CB 1.642 48 residues pruned to eliminate duplicates Z: 49 58.712 2.387 0.924 0.686 0.938 0.562 CB 1.660 49 residues pruned to eliminate duplicates Z: 12 14.346 1.686 0.822 0.741 0.909 0.636 N 1.248 12 residues pruned to eliminate duplicates Z: 35 16.316 2.022 0.447 0.453 0.765 0.500 CB 1.311 35 residues pruned to eliminate duplicates Z: 14 11.257 1.854 0.194 0.627 0.923 0.462 CB 1.356 14 residues pruned to eliminate duplicates Z: 42 20.203 2.064 0.549 0.401 0.805 0.537 CB 1.361 42 residues pruned to eliminate duplicates Z: 16 11.400 1.885 0.172 0.480 1.000 0.467 CB 1.360 16 residues pruned to eliminate duplicates Z: 13 13.027 1.863 0.267 0.620 1.000 0.750 CB 1.422 13 residues pruned to eliminate duplicates Z: 46 20.327 2.036 0.554 0.356 0.800 0.378 CB 1.399 45 residues pruned to eliminate duplicates Z: 13 12.247 1.929 0.193 0.756 0.833 0.500 CB 1.468 13 residues pruned to eliminate duplicates Z: 16 9.331 1.816 0.148 0.550 0.867 0.533 CB 1.271 16 residues pruned to eliminate duplicates Z: 46 22.579 2.100 0.538 0.378 0.844 0.444 CB 1.407 46 residues pruned to eliminate duplicates Z: 35 15.254 2.044 0.407 0.431 0.765 0.471 CB 1.278 35 residues pruned to eliminate duplicates Z: 31 21.893 2.092 0.467 0.508 0.933 0.533 CB 1.383 31 residues pruned to eliminate duplicates Z: 36 20.976 2.085 0.438 0.465 0.857 0.600 CB 1.429 36 residues pruned to eliminate duplicates Z: 15 10.503 1.854 0.115 0.613 0.929 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 29 17.954 2.108 0.444 0.510 0.821 0.464 CB 1.342 29 residues pruned to eliminate duplicates Z: 31 20.303 2.074 0.442 0.482 0.933 0.500 CB 1.352 31 residues pruned to eliminate duplicates Z: 40 23.897 2.110 0.410 0.412 0.923 0.436 CB 1.527 40 residues pruned to eliminate duplicates Z: 37 18.733 2.061 0.443 0.408 0.833 0.528 CB 1.387 37 residues pruned to eliminate duplicates Z: 26 18.387 2.115 0.513 0.502 0.840 0.440 CB 1.364 26 residues pruned to eliminate duplicates Z: 31 20.211 2.063 0.452 0.478 0.867 0.433 CB 1.455 31 residues pruned to eliminate duplicates Z: 28 17.496 2.117 0.595 0.525 0.778 0.556 CB 1.250 28 residues pruned to eliminate duplicates Z: 18 18.461 2.210 0.687 0.533 0.824 0.706 CB 1.411 18 residues pruned to eliminate duplicates Z: 31 21.285 2.109 0.582 0.497 0.833 0.600 CB 1.402 31 residues pruned to eliminate duplicates Z: 28 18.409 2.049 0.444 0.443 0.889 0.593 CB 1.428 28 residues pruned to eliminate duplicates Z: 6 2.547 1.765 -0.355 0.399 1.000 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 13 10.491 2.157 0.419 0.486 0.833 0.500 CB 1.203 13 residues pruned to eliminate duplicates Z: 27 22.165 2.105 0.827 0.410 0.923 0.423 CB 1.346 27 residues pruned to eliminate duplicates Z: 32 16.107 2.003 0.327 0.495 0.806 0.484 CB 1.356 32 residues pruned to eliminate duplicates Z: 26 24.705 2.157 0.643 0.547 0.960 0.560 CB 1.388 26 residues pruned to eliminate duplicates Z: 13 15.024 2.066 0.628 0.653 0.917 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 25 22.413 2.166 0.901 0.415 0.875 0.458 CB 1.387 25 residues pruned to eliminate duplicates Z: 12 11.946 2.180 0.346 0.534 0.818 0.455 CB 1.450 12 residues pruned to eliminate duplicates Z: 36 18.888 1.978 0.399 0.465 0.829 0.429 CB 1.442 36 residues pruned to eliminate duplicates Z: 31 18.673 2.144 0.455 0.370 0.867 0.467 CB 1.449 31 residues pruned to eliminate duplicates Z: 45 23.308 2.057 0.474 0.400 0.886 0.545 CB 1.452 46 residues pruned to eliminate duplicates Z: 11 16.606 2.068 0.464 0.648 1.000 0.400 CB 1.511 11 residues pruned to eliminate duplicates Z: 14 9.229 2.079 0.247 0.336 0.846 0.308 CB 1.396 14 residues pruned to eliminate duplicates Z: 37 25.157 2.042 0.598 0.479 0.944 0.472 CB 1.389 37 residues pruned to eliminate duplicates Z: 43 18.820 2.002 0.392 0.381 0.810 0.381 CB 1.461 43 residues pruned to eliminate duplicates Z: 26 17.660 2.093 0.555 0.390 0.920 0.480 CB 1.325 26 residues pruned to eliminate duplicates Z: 42 24.229 2.004 0.553 0.419 0.927 0.439 CB 1.428 42 residues pruned to eliminate duplicates Z: 10 11.293 2.260 0.272 0.472 0.889 0.556 CB 1.516 10 residues pruned to eliminate duplicates Z: 11 16.578 1.987 0.668 0.556 1.000 0.700 CA 1.497 11 residues pruned to eliminate duplicates Z: 13 18.338 2.164 0.621 0.450 1.000 0.500 CB 1.589 13 residues pruned to eliminate duplicates Z: 11 15.024 2.206 0.574 0.470 0.900 0.600 CB 1.567 11 residues pruned to eliminate duplicates Z: 11 12.643 2.196 0.606 0.420 0.900 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 66 43.548 2.253 0.552 0.491 0.908 0.523 CB 1.717 66 residues pruned to eliminate duplicates Z: 24 23.232 2.134 0.749 0.544 0.826 0.478 CB 1.505 24 residues pruned to eliminate duplicates Z: 49 36.813 2.295 0.590 0.525 0.812 0.458 CB 1.749 49 residues pruned to eliminate duplicates Z: 58 49.967 2.351 0.662 0.570 0.877 0.526 CA 1.804 58 residues pruned to eliminate duplicates Z: 52 37.742 2.283 0.480 0.529 0.922 0.490 CB 1.650 52 residues pruned to eliminate duplicates Z: 12 18.112 2.226 0.779 0.649 0.909 0.455 CB 1.320 12 residues pruned to eliminate duplicates Z: 50 44.582 2.335 0.714 0.566 0.857 0.551 CB 1.741 50 residues pruned to eliminate duplicates Z: 14 17.420 2.169 0.613 0.585 0.923 0.385 CB 1.379 14 residues pruned to eliminate duplicates Z: 58 50.108 2.332 0.756 0.539 0.877 0.579 CB 1.779 58 residues pruned to eliminate duplicates Z: 28 22.387 2.284 0.509 0.422 0.815 0.444 CB 1.663 28 residues pruned to eliminate duplicates Z: 47 43.793 2.360 0.685 0.533 0.870 0.522 CB 1.808 47 residues pruned to eliminate duplicates Z: 30 22.595 2.244 0.512 0.431 0.862 0.414 CB 1.541 30 residues pruned to eliminate duplicates Z: 36 45.971 2.440 0.710 0.545 0.943 0.657 CA 1.889 36 residues pruned to eliminate duplicates Z: 49 38.674 2.307 0.584 0.488 0.896 0.521 CB 1.725 49 residues pruned to eliminate duplicates Z: 22 20.217 2.214 0.602 0.376 0.952 0.571 CA 1.491 22 residues pruned to eliminate duplicates Z: 52 47.271 2.320 0.802 0.548 0.843 0.490 CB 1.792 52 residues pruned to eliminate duplicates Z: 92 42.359 2.178 0.587 0.482 0.846 0.462 CB 1.546 92 residues pruned to eliminate duplicates Z: 32 47.238 2.374 0.892 0.582 0.903 0.516 CB 1.932 32 residues pruned to eliminate duplicates Z: 37 47.062 2.402 0.737 0.554 0.944 0.556 CA 1.889 37 residues pruned to eliminate duplicates Z: 49 49.493 2.306 0.805 0.552 0.938 0.604 CB 1.741 49 residues pruned to eliminate duplicates Z: 39 37.052 2.270 0.724 0.506 0.921 0.579 CB 1.658 39 residues pruned to eliminate duplicates Z: 50 43.430 2.313 0.784 0.531 0.816 0.592 CB 1.787 50 residues pruned to eliminate duplicates Z: 52 51.161 2.322 0.725 0.569 0.922 0.510 CB 1.816 52 residues pruned to eliminate duplicates Z: 55 44.213 2.251 0.763 0.509 0.870 0.481 CB 1.727 55 residues pruned to eliminate duplicates Z: 38 48.788 2.381 0.821 0.566 0.919 0.622 CA 1.888 38 residues pruned to eliminate duplicates Z: 42 47.780 2.387 0.938 0.590 0.805 0.537 CB 1.839 42 residues pruned to eliminate duplicates Z: 37 53.664 2.418 0.908 0.590 0.944 0.667 CA 1.884 37 residues pruned to eliminate duplicates Z: 47 44.830 2.370 0.712 0.561 0.848 0.587 CB 1.811 47 residues pruned to eliminate duplicates Z: 49 50.347 2.357 0.826 0.570 0.854 0.583 CB 1.847 49 residues pruned to eliminate duplicates Z: 70 43.338 2.164 0.640 0.533 0.913 0.652 CB 1.559 70 residues pruned to eliminate duplicates Z: 40 44.762 2.307 0.828 0.526 0.923 0.564 CB 1.794 40 residues pruned to eliminate duplicates Z: 39 51.003 2.374 0.807 0.618 0.895 0.684 CA 1.928 39 residues pruned to eliminate duplicates Z: 44 43.783 2.256 0.799 0.536 0.884 0.605 CB 1.798 44 residues pruned to eliminate duplicates Z: 48 39.754 2.300 0.711 0.479 0.851 0.511 CB 1.769 48 residues pruned to eliminate duplicates Z: 45 50.803 2.373 0.799 0.528 0.955 0.614 CB 1.828 45 residues pruned to eliminate duplicates Z: 49 50.826 2.368 0.702 0.604 0.896 0.583 CA 1.841 49 residues pruned to eliminate duplicates Z: 58 42.757 2.292 0.635 0.539 0.860 0.596 CB 1.693 58 residues pruned to eliminate duplicates Z: 37 49.166 2.422 0.762 0.561 0.944 0.639 CA 1.917 37 residues pruned to eliminate duplicates Z: 48 53.192 2.349 0.837 0.581 0.915 0.574 CA 1.818 48 residues pruned to eliminate duplicates Z: 38 47.719 2.385 0.729 0.566 0.946 0.676 CA 1.886 38 residues pruned to eliminate duplicates Z: 38 46.020 2.366 0.756 0.545 0.919 0.622 CA 1.896 38 residues pruned to eliminate duplicates Z: 39 49.488 2.386 0.794 0.597 0.921 0.658 CA 1.855 39 residues pruned to eliminate duplicates Z: 38 49.208 2.385 0.867 0.570 0.919 0.622 CB 1.847 38 residues pruned to eliminate duplicates Z: 46 53.413 2.353 0.903 0.541 0.933 0.622 CA 1.830 46 residues pruned to eliminate duplicates Z: 45 50.944 2.372 0.768 0.561 0.955 0.682 CA 1.809 45 residues pruned to eliminate duplicates Z: 93 45.794 2.167 0.664 0.522 0.880 0.500 CB 1.472 93 residues pruned to eliminate duplicates Z: 70 47.849 2.189 0.819 0.539 0.913 0.638 CB 1.525 70 residues pruned to eliminate duplicates Z: 86 47.604 2.224 0.708 0.485 0.859 0.506 CB 1.606 86 residues pruned to eliminate duplicates Z: 31 18.826 2.003 0.599 0.539 0.900 0.533 CB 1.148 31 residues pruned to eliminate duplicates Z: 34 17.351 1.975 0.489 0.479 0.879 0.576 CB 1.193 34 residues pruned to eliminate duplicates Z: 33 17.185 1.974 0.513 0.507 0.875 0.719 CB 1.154 33 residues pruned to eliminate duplicates Z: 23 10.037 1.934 0.393 0.348 0.773 0.409 CB 1.212 23 residues pruned to eliminate duplicates Z: 84 37.729 2.173 0.610 0.482 0.807 0.554 CB 1.493 84 residues pruned to eliminate duplicates Z: 23 14.301 2.004 0.437 0.405 0.909 0.500 CB 1.287 23 residues pruned to eliminate duplicates Z: 30 17.186 2.001 0.537 0.520 0.897 0.655 CB 1.135 30 residues pruned to eliminate duplicates Z: 23 12.871 1.962 0.559 0.434 0.818 0.455 CB 1.174 23 residues pruned to eliminate duplicates Z: 14 12.079 1.957 0.422 0.591 1.000 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 25 16.277 2.027 0.578 0.456 0.917 0.500 CB 1.185 25 residues pruned to eliminate duplicates Z: 33 19.026 1.978 0.698 0.508 0.875 0.531 CB 1.135 33 residues pruned to eliminate duplicates Z: 33 22.103 1.997 0.572 0.544 1.000 0.438 CB 1.192 33 residues pruned to eliminate duplicates Z: 74 42.988 2.158 0.807 0.507 0.863 0.603 CB 1.484 74 residues pruned to eliminate duplicates Z: 16 7.855 1.881 0.178 0.348 0.800 0.467 CB 1.349 16 residues pruned to eliminate duplicates Z: 22 15.028 1.922 0.673 0.550 0.905 0.810 CB 1.074 22 residues pruned to eliminate duplicates Z: 38 16.807 1.914 0.538 0.486 0.865 0.595 CB 1.100 38 residues pruned to eliminate duplicates Z: 22 14.855 1.917 0.662 0.547 0.905 0.619 CB 1.074 22 residues pruned to eliminate duplicates Z: 34 19.220 1.984 0.530 0.532 0.939 0.606 CB 1.137 34 residues pruned to eliminate duplicates Z: 33 20.272 2.008 0.633 0.560 0.938 0.562 CB 1.100 33 residues pruned to eliminate duplicates Z: 22 13.614 1.906 0.561 0.531 0.905 0.619 CB 1.070 22 residues pruned to eliminate duplicates Z: 14 6.199 1.905 0.283 0.290 0.846 0.615 CB 1.052 14 residues pruned to eliminate duplicates Z: 21 16.296 1.890 0.695 0.594 0.950 0.800 CB 1.095 21 residues pruned to eliminate duplicates Z: 22 11.319 1.869 0.445 0.497 0.905 0.571 CB 1.014 22 residues pruned to eliminate duplicates Z: 31 18.969 1.968 0.572 0.570 0.900 0.700 CB 1.162 31 residues pruned to eliminate duplicates Z: 21 15.440 1.906 0.637 0.597 0.900 0.650 CB 1.120 21 residues pruned to eliminate duplicates Z: 21 13.579 1.960 0.463 0.549 0.900 0.700 CB 1.121 21 residues pruned to eliminate duplicates Z: 22 13.703 1.917 0.510 0.553 0.905 0.762 CB 1.084 22 residues pruned to eliminate duplicates Z: 41 16.637 1.936 0.368 0.472 0.875 0.775 CB 1.167 41 residues pruned to eliminate duplicates Z: 50 19.932 1.868 0.473 0.490 0.898 0.633 CB 1.164 50 residues pruned to eliminate duplicates Z: 56 25.067 2.003 0.500 0.464 0.909 0.618 CB 1.284 56 residues pruned to eliminate duplicates Z: 43 23.343 1.988 0.497 0.536 0.929 0.667 CB 1.258 43 residues pruned to eliminate duplicates Z: 41 17.758 1.830 0.378 0.453 0.900 0.700 CB 1.298 41 residues pruned to eliminate duplicates Z: 53 19.075 1.902 0.530 0.482 0.865 0.673 CB 1.070 53 residues pruned to eliminate duplicates Z: 11 8.241 1.816 0.384 0.536 0.800 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 42 19.478 1.972 0.399 0.500 0.902 0.585 CB 1.221 42 residues pruned to eliminate duplicates Z: 7 12.560 2.008 0.372 0.668 1.000 0.667 N 1.592 7 residues pruned to eliminate duplicates Z: 29 15.414 1.952 0.328 0.505 0.893 0.571 CB 1.252 29 residues pruned to eliminate duplicates Z: 51 42.156 2.162 0.647 0.644 0.940 0.500 CB 1.557 52 residues pruned to eliminate duplicates Z: 6 6.487 1.924 0.283 0.374 1.000 0.400 N 1.345 6 residues pruned to eliminate duplicates Z: 52 41.334 2.163 0.634 0.625 0.980 0.627 CB 1.485 52 residues pruned to eliminate duplicates Z: 85 40.768 2.120 0.558 0.569 0.929 0.512 CB 1.357 85 residues pruned to eliminate duplicates Z: 14 25.189 2.196 0.878 0.760 0.846 0.538 CB 1.588 14 residues pruned to eliminate duplicates Z: 51 40.623 2.198 0.579 0.628 0.960 0.560 CB 1.529 51 residues pruned to eliminate duplicates Z: 86 38.814 2.091 0.540 0.568 0.906 0.553 CB 1.351 86 residues pruned to eliminate duplicates Z: 41 38.478 2.209 0.631 0.677 0.925 0.500 CB 1.551 41 residues pruned to eliminate duplicates Z: 51 40.207 2.189 0.590 0.633 0.940 0.560 CB 1.533 51 residues pruned to eliminate duplicates Z: 44 39.225 2.200 0.708 0.670 0.907 0.512 CB 1.500 44 residues pruned to eliminate duplicates Z: 49 45.980 2.232 0.639 0.657 1.000 0.521 CB 1.567 49 residues pruned to eliminate duplicates Z: 11 25.455 2.171 0.996 0.856 1.000 0.500 CA 1.370 11 residues pruned to eliminate duplicates Z: 86 39.212 2.083 0.556 0.543 0.929 0.576 CB 1.354 86 residues pruned to eliminate duplicates Z: 49 42.620 2.205 0.751 0.627 0.896 0.625 CB 1.577 49 residues pruned to eliminate duplicates Z: 105 50.952 2.155 0.611 0.562 0.942 0.596 CB 1.438 105 residues pruned to eliminate duplicates Z: 53 41.076 2.137 0.680 0.600 0.962 0.596 CB 1.501 53 residues pruned to eliminate duplicates Z: 43 38.046 2.211 0.685 0.677 0.929 0.714 CB 1.442 43 residues pruned to eliminate duplicates Z: 66 40.257 2.087 0.617 0.597 0.969 0.631 CB 1.392 66 residues pruned to eliminate duplicates Z: 72 42.250 2.118 0.652 0.578 0.930 0.606 CB 1.430 72 residues pruned to eliminate duplicates Z: 20 28.710 2.232 0.488 0.849 0.947 0.684 CB 1.552 20 residues pruned to eliminate duplicates Z: 86 41.264 2.099 0.654 0.545 0.929 0.529 CB 1.327 86 residues pruned to eliminate duplicates Z: 16 34.676 2.295 0.797 0.937 0.867 0.533 CB 1.743 16 residues pruned to eliminate duplicates Z: 41 44.419 2.260 0.823 0.693 0.950 0.475 CB 1.505 41 residues pruned to eliminate duplicates Z: 19 36.713 2.321 0.801 0.870 0.944 0.389 CB 1.601 19 residues pruned to eliminate duplicates Z: 90 42.217 2.115 0.617 0.572 0.899 0.607 CB 1.358 90 residues pruned to eliminate duplicates Z: 19 39.652 2.352 0.752 0.928 0.944 0.722 CB 1.682 19 residues pruned to eliminate duplicates Z: 85 41.575 2.114 0.613 0.575 0.893 0.583 CB 1.386 85 residues pruned to eliminate duplicates Z: 20 40.162 2.259 0.805 0.910 1.000 0.737 CB 1.603 20 residues pruned to eliminate duplicates Z: 40 50.790 2.282 0.892 0.705 0.974 0.487 CB 1.604 40 residues pruned to eliminate duplicates Z: 19 41.683 2.318 0.948 0.848 0.944 0.222 CB 1.710 19 residues pruned to eliminate duplicates Z: 53 40.111 2.137 0.710 0.613 0.923 0.481 CB 1.482 53 residues pruned to eliminate duplicates Z: 84 43.276 2.126 0.613 0.559 0.928 0.566 CB 1.410 84 residues pruned to eliminate duplicates Z: 49 45.196 2.234 0.769 0.642 0.958 0.542 CB 1.509 49 residues pruned to eliminate duplicates Z: 27 38.033 2.170 0.898 0.780 0.962 0.615 CB 1.471 27 residues pruned to eliminate duplicates Z: 72 41.287 2.107 0.743 0.580 0.915 0.563 CB 1.350 72 residues pruned to eliminate duplicates Z: 9 9.683 1.762 0.567 0.808 0.875 0.750 CB 1.083 9 residues pruned to eliminate duplicates Z: 52 41.109 2.121 0.807 0.624 0.922 0.549 CB 1.450 52 residues pruned to eliminate duplicates Z: 53 40.438 2.158 0.700 0.620 0.942 0.538 CB 1.449 53 residues pruned to eliminate duplicates Z: 72 45.041 2.132 0.689 0.582 0.958 0.549 CB 1.432 72 residues pruned to eliminate duplicates Z: 9 9.859 1.757 0.613 0.760 0.875 0.375 CB 1.116 9 residues pruned to eliminate duplicates Z: 49 44.726 2.207 0.834 0.657 0.917 0.500 CB 1.503 49 residues pruned to eliminate duplicates 374 residues left after pruning, divided into chains as follows: A: 11 B: 17 C: 17 D: 91 E: 61 F: 177 CC for partial structure against native data = 35.42 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.609, Connect. = 0.765 for dens.mod. cycle 1 = 0.302, Contrast = 0.682, Connect. = 0.784 for dens.mod. cycle 2 = 0.303, Contrast = 0.844, Connect. = 0.816 for dens.mod. cycle 3 = 0.302, Contrast = 0.853, Connect. = 0.816 for dens.mod. cycle 4 = 0.303, Contrast = 0.870, Connect. = 0.818 for dens.mod. cycle 5 = 0.302, Contrast = 0.871, Connect. = 0.819 for dens.mod. cycle 6 = 0.302, Contrast = 0.876, Connect. = 0.820 for dens.mod. cycle 7 = 0.302, Contrast = 0.875, Connect. = 0.821 for dens.mod. cycle 8 = 0.302, Contrast = 0.876, Connect. = 0.821 for dens.mod. cycle 9 = 0.302, Contrast = 0.874, Connect. = 0.822 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.49 - 3.05 - 2.76 - 2.56 - 2.41 - 2.28 - 2.18 - 2.09 - 2.02 0.730 0.765 0.736 0.686 0.638 0.625 0.591 0.512 0.419 0.393 0.840 0.896 0.878 0.823 0.764 0.740 0.690 0.589 0.478 0.448 N 4041 4069 4002 4184 4052 3954 4274 4000 4162 3626 Estimated mean FOM = 0.611 Pseudo-free CC = 64.19 % Best trace (cycle 1 with CC 39.10%) was saved as ./2h1q-2.0-parrot-mrncs/2h1q-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 4.0 - FFTs and peak-searches 16.5 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 683.3 - Tripeptide search 6707.6 - Chain tracing 0.0 - NCS analysis 30.1 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:16:15 Total time: 7442.71 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 124.63 Used memory is bytes: 12659352