null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:21:56 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: ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.ins Phases from ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.phi Native data from ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.hkl Listing output to ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.lst Phases output to ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.phs Poly-Ala trace output to ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 48134 Reflections read from file ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.phi 48134 Reflections read from file ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.hkl 48134 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000528h^2 +0.000198k^2 -0.000156l^2 +0.000000kl +0.000000hl +0.000000hk 175 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 50 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.718 = 0.241, Contrast = 0.038, Connect. = 0.503 for dens.mod. cycle 1 = 0.256, Contrast = 0.128, Connect. = 0.522 for dens.mod. cycle 2 = 0.282, Contrast = 0.263, Connect. = 0.617 for dens.mod. cycle 3 = 0.300, Contrast = 0.371, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.447, Connect. = 0.698 for dens.mod. cycle 5 = 0.300, Contrast = 0.512, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2820 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 627 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 33.060 2.199 0.917 0.904 1.000 0.917 CB 1.613 B: 13 19.676 2.143 0.927 0.575 0.917 0.500 CB 1.395 C: 16 36.552 2.119 1.136 0.927 1.000 0.800 CB 1.462 13 residues pruned to eliminate duplicates D: 6 17.630 2.275 1.157 0.672 0.800 0.800 CA 1.714 E: 29 28.227 2.130 1.025 0.492 0.893 0.536 CB 1.396 6 residues pruned to eliminate duplicates F: 14 32.718 2.216 0.910 0.940 0.923 0.846 CB 1.612 14 residues pruned to eliminate duplicates G: 15 34.254 2.201 0.890 0.908 1.000 0.714 CA 1.563 15 residues pruned to eliminate duplicates H: 11 17.303 1.925 1.257 0.583 0.900 0.600 CB 1.293 I: 21 26.329 2.121 1.126 0.536 0.900 0.500 CB 1.400 23 residues pruned to eliminate duplicates J: 23 19.558 1.966 0.779 0.517 0.864 0.545 CB 1.357 K: 26 35.390 1.980 1.071 0.913 1.000 0.800 CB 1.221 L: 16 17.611 2.077 0.864 0.447 0.800 0.600 CB 1.550 M: 9 16.011 2.121 0.843 0.607 0.875 0.625 CB 1.495 9 residues pruned to eliminate duplicates N: 11 27.687 2.312 0.612 0.925 1.000 1.000 CB 1.649 11 residues pruned to eliminate duplicates O: 13 11.674 1.916 0.761 0.386 0.833 0.500 CB 1.353 13 residues pruned to eliminate duplicates P: 20 22.605 2.168 0.903 0.613 0.789 0.579 CB 1.430 9 residues pruned to eliminate duplicates Q: 13 10.830 1.714 0.636 0.527 0.917 0.667 CB 1.184 R: 22 26.135 1.992 1.136 0.575 0.857 0.571 CB 1.455 10 residues pruned to eliminate duplicates S: 21 39.512 2.154 1.262 0.931 0.850 0.700 CB 1.491 22 residues pruned to eliminate duplicates T: 25 38.238 2.086 1.107 0.889 0.958 0.792 CB 1.333 U: 39 27.820 2.035 0.869 0.449 0.816 0.553 CB 1.532 29 residues pruned to eliminate duplicates V: 8 15.619 2.162 0.791 0.484 1.000 0.571 CB 1.550 9 residues pruned to eliminate duplicates W: 29 18.812 2.038 0.533 0.420 0.857 0.357 CA 1.443 29 residues pruned to eliminate duplicates X: 10 10.566 1.914 0.689 0.336 0.889 0.333 CB 1.466 Y: 13 18.934 2.076 1.079 0.642 0.833 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 20 40.925 2.203 1.126 0.907 0.947 0.737 CB 1.504 20 residues pruned to eliminate duplicates Z: 25 30.103 1.994 0.758 0.880 0.958 0.792 CB 1.326 25 residues pruned to eliminate duplicates Z: 19 17.171 1.900 0.808 0.493 0.833 0.556 CB 1.424 19 residues pruned to eliminate duplicates Z: 6 5.096 1.877 0.584 0.299 0.800 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 14 21.889 2.100 1.087 0.600 0.923 0.538 CB 1.363 14 residues pruned to eliminate duplicates Z: 17 23.774 2.121 1.122 0.475 0.812 0.688 CB 1.667 17 residues pruned to eliminate duplicates Z: 12 8.176 1.947 0.399 0.489 0.727 0.364 CB 1.259 12 residues pruned to eliminate duplicates Z: 18 13.221 1.969 0.738 0.453 0.765 0.471 CB 1.286 18 residues pruned to eliminate duplicates Z: 12 7.657 1.748 0.550 0.251 0.909 0.545 CB 1.248 Z: 25 44.912 2.085 1.353 0.922 1.000 0.667 CB 1.314 25 residues pruned to eliminate duplicates Z: 12 16.780 2.034 0.825 0.594 0.818 0.455 CA 1.523 12 residues pruned to eliminate duplicates Z: 10 11.060 2.044 0.645 0.483 0.778 0.556 CB 1.435 10 residues pruned to eliminate duplicates Z: 11 8.448 2.099 0.448 0.479 0.800 0.500 CB 1.123 Z: 30 23.055 2.080 0.753 0.485 0.828 0.517 CB 1.441 30 residues pruned to eliminate duplicates Z: 25 39.022 2.091 1.173 0.906 0.958 0.792 CB 1.301 25 residues pruned to eliminate duplicates Z: 23 34.031 2.310 0.908 0.734 0.909 0.727 CB 1.467 15 residues pruned to eliminate duplicates Z: 25 39.315 1.980 0.934 0.948 1.000 0.708 CB 1.447 Z: 25 44.686 2.110 1.228 0.911 1.000 0.708 CB 1.375 24 residues pruned to eliminate duplicates Z: 37 28.514 2.047 0.759 0.527 0.861 0.528 CB 1.492 27 residues pruned to eliminate duplicates Z: 11 10.081 1.726 0.780 0.399 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 30 44.489 2.271 1.222 0.719 0.931 0.828 CB 1.443 32 residues pruned to eliminate duplicates Z: 33 29.378 2.139 0.998 0.511 0.875 0.438 CB 1.373 33 residues pruned to eliminate duplicates Z: 35 35.500 1.934 1.097 0.762 0.912 0.618 CB 1.305 Z: 26 18.813 2.049 0.851 0.412 0.760 0.440 CB 1.432 26 residues pruned to eliminate duplicates Z: 13 17.923 2.207 0.761 0.611 0.833 0.583 CB 1.438 12 residues pruned to eliminate duplicates Z: 24 34.463 2.084 0.992 0.882 0.957 0.826 CA 1.309 24 residues pruned to eliminate duplicates Z: 12 17.555 1.992 0.813 0.612 0.909 0.455 CB 1.450 12 residues pruned to eliminate duplicates Z: 26 39.359 2.015 1.128 0.928 0.960 0.760 CB 1.340 28 residues pruned to eliminate duplicates Z: 25 45.677 2.097 1.352 0.915 0.958 0.708 CB 1.394 26 residues pruned to eliminate duplicates Z: 16 14.183 2.096 0.608 0.433 0.800 0.333 CB 1.456 16 residues pruned to eliminate duplicates Z: 35 24.121 1.970 0.941 0.487 0.824 0.618 CB 1.331 18 residues pruned to eliminate duplicates Z: 21 17.718 1.887 0.929 0.479 0.850 0.400 CB 1.308 60 residues pruned to eliminate duplicates Z: 14 37.648 2.214 1.141 0.926 1.000 0.846 CB 1.545 14 residues pruned to eliminate duplicates Z: 25 39.699 2.032 1.387 0.916 0.917 0.750 CB 1.287 26 residues pruned to eliminate duplicates Z: 22 34.873 1.982 0.975 0.925 1.000 0.952 CB 1.365 22 residues pruned to eliminate duplicates Z: 22 15.262 1.918 0.844 0.341 0.857 0.619 CB 1.306 10 residues pruned to eliminate duplicates Z: 8 16.692 1.963 0.847 0.667 1.000 0.714 CB 1.491 Z: 8 8.336 1.828 0.678 0.531 0.857 0.429 CB 1.163 8 residues pruned to eliminate duplicates Z: 27 34.030 1.948 0.873 0.904 0.923 0.846 CB 1.411 27 residues pruned to eliminate duplicates Z: 50 46.358 2.110 1.263 0.659 0.878 0.469 CB 1.363 41 residues pruned to eliminate duplicates Z: 29 50.720 2.265 1.364 0.737 0.964 0.750 CB 1.501 33 residues pruned to eliminate duplicates Z: 18 34.449 2.070 1.130 0.924 1.000 0.941 CB 1.331 18 residues pruned to eliminate duplicates Z: 15 12.128 1.811 0.753 0.499 0.857 0.571 CB 1.192 Z: 12 15.489 1.733 1.238 0.568 0.909 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 28 48.387 2.252 1.217 0.743 0.926 0.815 CB 1.620 28 residues pruned to eliminate duplicates Z: 13 15.988 2.085 1.045 0.596 0.750 0.500 CB 1.317 13 residues pruned to eliminate duplicates Z: 32 27.598 2.066 0.958 0.552 0.903 0.613 CB 1.289 32 residues pruned to eliminate duplicates Z: 25 39.926 2.031 0.994 0.927 0.958 0.792 CB 1.472 25 residues pruned to eliminate duplicates Z: 23 41.298 2.094 1.246 0.943 1.000 0.818 CB 1.298 23 residues pruned to eliminate duplicates Z: 25 35.138 1.993 0.780 0.925 0.958 0.875 CB 1.480 24 residues pruned to eliminate duplicates Z: 12 12.870 1.859 0.538 0.751 0.909 0.909 CA 1.193 Z: 6 2.435 1.684 0.185 0.303 0.600 0.400 N 1.132 Z: 14 21.023 2.071 1.418 0.522 0.846 0.615 CB 1.347 14 residues pruned to eliminate duplicates Z: 12 15.273 1.884 0.608 0.857 0.818 0.636 CA 1.370 9 residues pruned to eliminate duplicates Z: 26 37.819 2.008 1.155 0.923 0.960 0.760 CB 1.280 26 residues pruned to eliminate duplicates Z: 27 35.192 1.940 0.845 0.908 1.000 0.808 CB 1.369 26 residues pruned to eliminate duplicates Z: 24 25.016 2.020 0.951 0.557 0.870 0.609 CB 1.441 24 residues pruned to eliminate duplicates Z: 17 13.956 1.894 0.964 0.505 0.812 0.312 CB 1.148 19 residues pruned to eliminate duplicates Z: 26 41.738 2.024 1.337 0.891 0.920 0.600 CB 1.379 26 residues pruned to eliminate duplicates Z: 8 5.430 1.882 0.671 0.483 0.714 0.714 CB 0.929 Z: 12 13.798 2.191 0.858 0.483 0.909 0.364 CB 1.144 13 residues pruned to eliminate duplicates Z: 26 34.528 2.093 0.853 0.901 0.960 0.800 CB 1.324 26 residues pruned to eliminate duplicates Z: 11 17.907 1.883 0.641 0.895 0.900 0.800 CA 1.460 11 residues pruned to eliminate duplicates Z: 12 17.774 1.885 0.444 0.882 1.000 0.727 CA 1.425 14 residues pruned to eliminate duplicates Z: 13 16.914 1.809 0.599 0.876 1.000 0.500 CB 1.227 13 residues pruned to eliminate duplicates Z: 53 49.680 2.188 1.066 0.621 0.942 0.692 CB 1.443 51 residues pruned to eliminate duplicates Z: 34 26.664 1.963 0.963 0.514 0.848 0.576 CB 1.400 33 residues pruned to eliminate duplicates Z: 9 13.550 1.997 0.678 0.572 0.875 0.625 CB 1.524 9 residues pruned to eliminate duplicates Z: 29 48.225 2.232 1.237 0.748 0.964 0.679 CA 1.516 30 residues pruned to eliminate duplicates Z: 54 45.332 2.040 1.048 0.681 0.925 0.642 CB 1.365 35 residues pruned to eliminate duplicates Z: 13 13.473 1.986 0.856 0.540 0.833 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 14 38.470 2.243 1.057 0.915 1.000 0.923 CB 1.634 14 residues pruned to eliminate duplicates Z: 11 19.405 1.877 0.784 0.885 0.900 0.900 CB 1.470 12 residues pruned to eliminate duplicates Z: 10 14.087 1.890 0.317 0.898 1.000 0.889 CA 1.350 10 residues pruned to eliminate duplicates Z: 16 8.943 1.831 0.447 0.355 0.867 0.400 CB 1.176 16 residues pruned to eliminate duplicates Z: 23 17.369 1.915 0.765 0.469 0.864 0.591 CB 1.310 23 residues pruned to eliminate duplicates Z: 7 8.611 1.861 0.667 0.472 0.833 0.667 N 1.399 5 residues pruned to eliminate duplicates Z: 53 45.838 2.119 1.326 0.637 0.865 0.654 CB 1.310 53 residues pruned to eliminate duplicates Z: 26 38.290 1.977 0.919 0.940 0.960 0.960 CB 1.460 26 residues pruned to eliminate duplicates Z: 13 21.172 1.958 0.720 0.894 0.917 0.833 CB 1.420 13 residues pruned to eliminate duplicates Z: 11 14.630 2.114 0.723 0.616 0.800 0.700 CB 1.423 10 residues pruned to eliminate duplicates Z: 14 12.184 1.810 0.525 0.504 0.846 0.538 O 1.441 Z: 13 30.126 2.284 0.819 0.920 0.917 0.917 CB 1.608 13 residues pruned to eliminate duplicates Z: 24 39.312 2.046 1.247 0.914 1.000 0.696 CB 1.261 24 residues pruned to eliminate duplicates Z: 37 46.155 2.207 1.254 0.650 0.917 0.750 CB 1.468 37 residues pruned to eliminate duplicates Z: 24 35.036 1.966 0.892 0.941 1.000 0.870 CB 1.363 24 residues pruned to eliminate duplicates Z: 11 7.464 1.839 0.754 0.388 0.700 0.300 CB 1.176 11 residues pruned to eliminate duplicates Z: 19 13.866 1.860 0.771 0.388 0.722 0.500 CB 1.547 15 residues pruned to eliminate duplicates Z: 26 29.921 1.984 0.756 0.883 0.960 0.800 CB 1.294 26 residues pruned to eliminate duplicates Z: 25 35.989 1.976 0.767 0.939 1.000 0.875 CA 1.463 25 residues pruned to eliminate duplicates Z: 14 10.055 1.997 0.112 0.545 0.923 0.615 CB 1.302 Z: 17 9.558 2.043 0.765 0.379 0.750 0.438 CB 1.005 17 residues pruned to eliminate duplicates Z: 14 32.649 2.214 1.129 0.881 0.846 0.462 CB 1.643 14 residues pruned to eliminate duplicates Z: 23 35.149 2.090 0.964 0.917 0.955 0.909 CB 1.350 21 residues pruned to eliminate duplicates Z: 26 32.810 1.989 0.895 0.908 0.920 0.720 CB 1.344 26 residues pruned to eliminate duplicates Z: 23 20.152 1.931 0.781 0.435 0.864 0.500 CB 1.548 27 residues pruned to eliminate duplicates Z: 13 9.338 1.794 0.720 0.418 0.750 0.500 CB 1.270 13 residues pruned to eliminate duplicates Z: 43 33.636 1.989 0.789 0.693 0.905 0.500 CB 1.352 35 residues pruned to eliminate duplicates Z: 9 3.951 1.911 0.557 0.310 0.500 0.375 CB 1.159 9 residues pruned to eliminate duplicates Z: 26 38.334 2.005 1.163 0.900 0.960 0.680 CB 1.316 26 residues pruned to eliminate duplicates Z: 25 39.521 2.093 1.182 0.912 1.000 0.792 CB 1.251 25 residues pruned to eliminate duplicates Z: 25 40.589 2.024 1.165 0.908 1.000 0.875 CB 1.343 23 residues pruned to eliminate duplicates Z: 32 19.218 1.960 0.486 0.522 0.774 0.452 CB 1.497 32 residues pruned to eliminate duplicates Z: 17 12.489 2.024 0.803 0.436 0.688 0.312 CA 1.329 17 residues pruned to eliminate duplicates Z: 47 48.882 2.146 1.228 0.622 0.913 0.783 CB 1.472 47 residues pruned to eliminate duplicates Z: 12 14.949 1.943 0.315 0.876 0.909 0.727 CA 1.410 12 residues pruned to eliminate duplicates Z: 14 16.690 1.852 0.712 0.749 0.846 0.462 CB 1.381 14 residues pruned to eliminate duplicates Z: 11 16.734 1.822 0.580 0.848 1.000 0.600 CA 1.363 11 residues pruned to eliminate duplicates Z: 14 18.549 1.875 0.603 0.850 0.923 0.769 CB 1.373 14 residues pruned to eliminate duplicates Z: 28 32.160 1.913 0.712 0.910 0.926 0.815 CB 1.448 28 residues pruned to eliminate duplicates Z: 19 11.058 1.944 0.777 0.384 0.722 0.444 CB 1.183 18 residues pruned to eliminate duplicates Z: 25 43.031 2.004 1.297 0.940 0.958 0.583 CB 1.383 25 residues pruned to eliminate duplicates Z: 52 38.980 1.982 1.000 0.651 0.882 0.706 CB 1.356 55 residues pruned to eliminate duplicates Z: 26 35.317 1.972 0.756 0.920 1.000 0.840 CB 1.437 26 residues pruned to eliminate duplicates Z: 11 11.412 1.942 0.945 0.436 0.800 0.500 CB 1.276 11 residues pruned to eliminate duplicates Z: 9 7.537 1.828 0.403 0.490 0.875 0.500 CB 1.199 Z: 36 38.770 2.007 1.031 0.764 0.943 0.571 CB 1.349 36 residues pruned to eliminate duplicates Z: 14 19.068 1.734 0.718 0.909 1.000 0.923 CB 1.260 12 residues pruned to eliminate duplicates Z: 13 39.367 2.328 1.085 0.902 1.000 0.833 CB 1.670 14 residues pruned to eliminate duplicates Z: 24 35.056 1.977 1.019 0.904 1.000 0.913 CB 1.305 24 residues pruned to eliminate duplicates Z: 24 15.832 1.919 0.410 0.628 0.913 0.609 CB 1.184 15 residues pruned to eliminate duplicates Z: 11 16.988 2.185 0.893 0.582 0.900 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 7.343 2.040 0.342 0.388 0.800 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 17 16.176 1.962 0.500 0.700 0.938 0.625 CB 1.221 17 residues pruned to eliminate duplicates Z: 28 35.048 1.917 1.008 0.916 0.926 0.667 CB 1.337 28 residues pruned to eliminate duplicates Z: 15 19.038 1.760 0.475 0.909 1.000 0.929 CB 1.391 15 residues pruned to eliminate duplicates Z: 10 7.950 1.731 0.779 0.450 0.778 0.556 CB 1.165 Z: 16 15.702 1.930 0.999 0.553 0.867 0.733 CB 1.151 16 residues pruned to eliminate duplicates Z: 7 8.094 1.839 0.712 0.654 0.667 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 9 6.643 1.779 0.732 0.495 0.750 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 18 12.549 2.034 0.449 0.531 0.765 0.235 CB 1.309 18 residues pruned to eliminate duplicates Z: 8 6.844 1.719 0.085 0.566 0.857 0.857 O 1.517 Z: 26 41.858 2.002 1.116 0.924 1.000 0.760 CB 1.388 26 residues pruned to eliminate duplicates Z: 14 18.535 1.879 0.507 0.870 0.923 0.846 CA 1.435 14 residues pruned to eliminate duplicates Z: 13 6.234 1.583 0.398 0.334 0.750 0.417 CA 1.299 6 residues pruned to eliminate duplicates Z: 23 27.739 1.949 0.524 0.940 1.000 0.909 CA 1.383 23 residues pruned to eliminate duplicates Z: 26 36.996 1.965 0.925 0.911 1.000 0.840 CB 1.386 26 residues pruned to eliminate duplicates Z: 7 4.502 1.568 0.550 0.401 1.000 0.500 CB 0.839 Z: 26 40.783 2.100 1.125 0.908 1.000 0.800 CB 1.297 26 residues pruned to eliminate duplicates Z: 63 37.621 1.991 1.104 0.569 0.871 0.661 CB 1.225 66 residues pruned to eliminate duplicates Z: 22 36.282 1.982 1.047 0.948 1.000 0.952 CB 1.347 22 residues pruned to eliminate duplicates Z: 24 19.398 1.967 0.587 0.630 0.870 0.565 CB 1.317 24 residues pruned to eliminate duplicates Z: 18 17.706 1.960 0.789 0.480 0.824 0.529 CB 1.518 18 residues pruned to eliminate duplicates Z: 9 10.803 1.658 0.594 0.517 1.000 0.625 C 1.421 Z: 20 19.574 2.098 0.883 0.500 0.895 0.632 CB 1.271 20 residues pruned to eliminate duplicates Z: 20 50.344 2.216 1.574 0.937 1.000 0.474 CB 1.410 20 residues pruned to eliminate duplicates Z: 26 32.312 1.987 1.030 0.932 0.880 0.560 CB 1.272 26 residues pruned to eliminate duplicates Z: 7 8.992 1.917 1.253 0.408 1.000 0.667 CB 0.936 9 residues pruned to eliminate duplicates Z: 18 15.561 2.016 0.503 0.738 0.824 0.765 CB 1.222 18 residues pruned to eliminate duplicates Z: 24 43.314 2.108 1.310 0.922 0.957 0.609 CB 1.364 24 residues pruned to eliminate duplicates Z: 11 27.984 2.306 1.108 0.920 0.900 0.700 CB 1.424 11 residues pruned to eliminate duplicates Z: 24 35.809 1.994 1.152 0.899 0.957 0.870 CB 1.300 24 residues pruned to eliminate duplicates Z: 27 36.340 2.009 0.952 0.923 0.962 0.846 CB 1.329 27 residues pruned to eliminate duplicates Z: 68 48.598 2.091 1.160 0.642 0.896 0.552 CB 1.285 68 residues pruned to eliminate duplicates Z: 26 36.151 2.003 0.993 0.896 0.960 0.760 CB 1.352 26 residues pruned to eliminate duplicates Z: 26 39.618 1.995 1.358 0.909 1.000 0.800 CB 1.196 26 residues pruned to eliminate duplicates Z: 25 42.426 2.022 1.402 0.922 0.958 0.875 CB 1.309 25 residues pruned to eliminate duplicates Z: 26 33.139 2.008 0.927 0.900 0.960 0.760 CB 1.274 26 residues pruned to eliminate duplicates Z: 20 22.356 2.123 0.987 0.591 0.789 0.632 CB 1.412 22 residues pruned to eliminate duplicates Z: 14 17.471 1.801 0.906 0.823 0.923 0.692 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 10.390 1.838 1.069 0.680 1.000 1.000 CB 1.035 6 residues pruned to eliminate duplicates Z: 7 7.121 2.056 1.056 0.459 0.833 0.667 CB 0.861 7 residues pruned to eliminate duplicates Z: 7 3.647 1.642 -0.101 0.483 0.833 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 19 19.759 2.026 1.151 0.553 0.722 0.444 CB 1.405 19 residues pruned to eliminate duplicates Z: 26 34.819 1.955 1.051 0.910 1.000 0.840 CB 1.231 26 residues pruned to eliminate duplicates Z: 11 6.107 1.877 0.385 0.340 0.600 0.500 CB 1.473 Z: 23 38.960 2.088 1.357 0.904 0.955 0.773 CB 1.260 23 residues pruned to eliminate duplicates Z: 8 6.787 1.506 0.752 0.463 0.857 0.714 N 1.178 Z: 14 9.078 1.767 0.364 0.450 0.923 0.846 CB 1.191 14 residues pruned to eliminate duplicates Z: 11 16.262 1.999 1.109 0.504 0.900 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 15 16.856 1.968 1.137 0.420 0.714 0.571 CB 1.631 15 residues pruned to eliminate duplicates Z: 41 20.651 1.904 0.665 0.485 0.800 0.425 CB 1.308 41 residues pruned to eliminate duplicates Z: 7 15.571 1.862 1.373 0.836 1.000 0.833 CB 1.077 Z: 15 6.954 1.800 0.360 0.447 0.786 0.571 CB 1.021 15 residues pruned to eliminate duplicates Z: 9 4.392 1.589 0.396 0.431 0.750 0.625 CB 1.003 9 residues pruned to eliminate duplicates Z: 24 36.192 2.049 1.373 0.888 0.913 0.565 CB 1.225 24 residues pruned to eliminate duplicates Z: 35 19.380 1.911 0.825 0.415 0.794 0.500 CB 1.312 35 residues pruned to eliminate duplicates Z: 25 41.808 2.007 1.058 0.933 1.000 0.833 CB 1.442 25 residues pruned to eliminate duplicates Z: 54 45.736 2.019 0.973 0.644 0.943 0.679 CB 1.461 54 residues pruned to eliminate duplicates Z: 27 32.845 1.961 0.886 0.912 0.962 0.731 CB 1.282 27 residues pruned to eliminate duplicates Z: 24 38.119 2.007 1.035 0.930 0.957 0.739 CB 1.423 24 residues pruned to eliminate duplicates Z: 25 45.701 2.096 1.432 0.927 1.000 0.708 CB 1.283 25 residues pruned to eliminate duplicates 6 0.840 1.420 0.803 0.310 0.400 0.400 CB 0.453 ? Z: 6 3.273 1.656 0.113 0.411 1.000 0.800 N 0.872 Z: 34 27.339 2.007 0.911 0.591 0.879 0.515 CB 1.294 34 residues pruned to eliminate duplicates Z: 29 33.430 2.142 0.875 0.607 0.929 0.643 CB 1.530 51 residues pruned to eliminate duplicates Z: 50 44.830 2.060 1.119 0.675 0.878 0.673 CB 1.423 50 residues pruned to eliminate duplicates Z: 26 41.854 2.007 1.125 0.927 1.000 0.600 CB 1.376 26 residues pruned to eliminate duplicates Z: 19 29.245 2.123 0.835 0.777 0.889 0.500 CA 1.559 Z: 20 24.785 2.170 1.023 0.679 0.789 0.684 CB 1.391 20 residues pruned to eliminate duplicates Z: 26 39.090 2.018 1.061 0.929 1.000 0.800 CB 1.315 26 residues pruned to eliminate duplicates Z: 31 38.474 2.068 1.400 0.761 0.867 0.633 CB 1.295 31 residues pruned to eliminate duplicates Z: 13 13.366 1.761 0.431 0.856 1.000 0.833 CA 1.130 12 residues pruned to eliminate duplicates Z: 27 37.713 1.938 1.443 0.908 0.962 0.654 CB 1.154 27 residues pruned to eliminate duplicates Z: 56 41.797 2.015 0.939 0.631 0.891 0.636 CB 1.431 56 residues pruned to eliminate duplicates Z: 26 37.319 2.024 0.975 0.894 0.960 0.760 CB 1.396 26 residues pruned to eliminate duplicates Z: 22 40.280 2.068 1.282 0.910 0.952 0.810 CB 1.387 22 residues pruned to eliminate duplicates Z: 16 16.396 2.031 0.677 0.430 0.800 0.600 CA 1.672 16 residues pruned to eliminate duplicates 6 1.920 1.734 0.679 0.586 1.000 0.800 CB 0.272 ? Z: 25 45.345 1.990 1.153 0.953 1.000 0.708 CB 1.487 25 residues pruned to eliminate duplicates Z: 37 41.719 2.154 1.153 0.647 0.944 0.667 CB 1.385 37 residues pruned to eliminate duplicates Z: 13 41.188 2.304 1.134 0.928 1.000 0.250 CB 1.694 19 residues pruned to eliminate duplicates Z: 13 8.280 1.790 0.766 0.277 0.833 0.333 CB 1.167 13 residues pruned to eliminate duplicates Z: 13 16.542 1.790 0.765 0.844 0.917 0.833 CA 1.227 12 residues pruned to eliminate duplicates Z: 14 14.067 1.878 0.339 0.852 1.000 0.692 CA 1.148 14 residues pruned to eliminate duplicates Z: 27 41.006 1.973 0.938 0.905 1.000 0.731 CB 1.497 27 residues pruned to eliminate duplicates Z: 12 6.351 1.683 0.438 0.511 0.909 0.636 CB 0.861 10 residues pruned to eliminate duplicates Z: 25 36.267 2.080 0.906 0.921 1.000 0.750 CB 1.314 25 residues pruned to eliminate duplicates Z: 25 17.401 1.963 0.917 0.438 0.750 0.500 CB 1.342 25 residues pruned to eliminate duplicates Z: 10 20.832 2.050 0.438 0.923 1.000 0.333 CB 1.655 12 residues pruned to eliminate duplicates Z: 6 6.888 1.826 0.338 0.491 1.000 0.800 CB 1.272 6 residues pruned to eliminate duplicates Z: 11 8.483 1.778 0.444 0.444 0.800 0.300 CA 1.384 11 residues pruned to eliminate duplicates Z: 25 39.350 2.043 1.071 0.923 0.958 0.708 CB 1.392 25 residues pruned to eliminate duplicates Z: 59 42.460 2.060 1.055 0.620 0.845 0.603 CB 1.391 59 residues pruned to eliminate duplicates Z: 11 13.170 1.921 0.498 0.801 1.000 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 16 19.760 1.733 0.697 0.875 0.933 0.467 CB 1.352 15 residues pruned to eliminate duplicates Z: 8 7.251 1.782 0.370 0.463 0.857 0.857 CA 1.360 Z: 27 43.548 2.003 1.245 0.925 1.000 0.654 CB 1.333 27 residues pruned to eliminate duplicates Z: 24 29.820 2.040 1.106 0.899 0.870 0.783 CB 1.189 24 residues pruned to eliminate duplicates Z: 27 35.954 1.908 0.920 0.932 1.000 0.846 CB 1.344 27 residues pruned to eliminate duplicates Z: 12 14.149 2.063 0.746 0.471 0.909 0.455 CB 1.343 12 residues pruned to eliminate duplicates Z: 11 10.087 1.950 0.474 0.505 0.800 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 26 29.810 1.980 1.031 0.856 0.920 0.760 CB 1.188 26 residues pruned to eliminate duplicates Z: 22 12.997 1.889 0.722 0.439 0.762 0.476 CB 1.219 15 residues pruned to eliminate duplicates Z: 7 3.469 1.738 -0.057 0.529 0.667 0.500 CB 1.261 Z: 7 7.071 1.895 -0.251 0.869 1.000 1.000 CB 1.487 Z: 8 2.585 1.636 -0.245 0.471 0.857 0.429 CB 0.950 Z: 26 41.538 2.024 1.243 0.883 1.000 0.880 CB 1.323 26 residues pruned to eliminate duplicates Z: 15 14.284 1.915 0.932 0.479 0.786 0.500 CA 1.342 15 residues pruned to eliminate duplicates Z: 49 30.852 2.021 0.945 0.519 0.833 0.646 CB 1.335 49 residues pruned to eliminate duplicates Z: 24 43.664 2.027 1.599 0.918 1.000 0.609 CB 1.219 25 residues pruned to eliminate duplicates Z: 12 8.638 1.775 0.495 0.584 0.818 0.455 N 1.106 12 residues pruned to eliminate duplicates Z: 12 20.550 2.104 1.132 0.618 0.818 0.727 CB 1.510 12 residues pruned to eliminate duplicates Z: 19 15.150 2.051 0.821 0.457 0.833 0.611 CB 1.198 19 residues pruned to eliminate duplicates Z: 27 36.628 1.994 0.987 0.905 0.962 0.885 CB 1.342 27 residues pruned to eliminate duplicates Z: 11 16.824 1.995 0.635 0.820 1.000 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 14 32.881 2.154 0.864 0.910 1.000 0.846 CB 1.612 14 residues pruned to eliminate duplicates Z: 25 34.791 2.077 0.936 0.911 0.958 0.583 CB 1.306 25 residues pruned to eliminate duplicates Z: 26 43.610 1.995 1.228 0.937 1.000 0.600 CB 1.366 39 residues pruned to eliminate duplicates Z: 23 32.947 1.976 0.682 0.937 1.000 0.955 CB 1.470 23 residues pruned to eliminate duplicates Z: 48 54.733 2.089 1.181 0.726 0.936 0.702 CB 1.527 55 residues pruned to eliminate duplicates Z: 25 39.649 2.052 1.166 0.890 0.958 0.625 CB 1.367 25 residues pruned to eliminate duplicates Z: 14 8.413 1.752 0.535 0.460 0.769 0.462 CB 1.175 18 residues pruned to eliminate duplicates Z: 7 12.494 1.951 0.749 0.706 1.000 0.833 CA 1.240 Z: 25 39.233 2.014 1.215 0.918 1.000 0.583 CB 1.266 25 residues pruned to eliminate duplicates Z: 59 45.601 2.068 1.230 0.597 0.897 0.569 CB 1.321 59 residues pruned to eliminate duplicates Z: 20 9.232 1.712 0.470 0.407 0.842 0.632 CB 1.103 20 residues pruned to eliminate duplicates Z: 25 38.759 2.031 1.061 0.922 1.000 0.833 CB 1.330 25 residues pruned to eliminate duplicates Z: 26 29.643 1.954 0.724 0.893 1.000 0.800 CB 1.263 26 residues pruned to eliminate duplicates Z: 26 40.306 2.062 1.368 0.908 0.960 0.560 CB 1.221 26 residues pruned to eliminate duplicates Z: 7 2.516 1.588 -0.146 0.386 0.667 0.667 N 1.282 Z: 52 45.066 2.057 1.146 0.660 0.882 0.510 CB 1.396 52 residues pruned to eliminate duplicates Z: 8 6.431 1.675 0.587 0.584 1.000 0.714 CB 0.844 6 residues pruned to eliminate duplicates Z: 15 38.642 2.192 1.149 0.904 1.000 0.857 CB 1.561 15 residues pruned to eliminate duplicates Z: 27 34.877 1.916 0.929 0.879 1.000 0.692 CB 1.342 27 residues pruned to eliminate duplicates Z: 8 6.236 2.013 0.635 0.542 0.714 0.571 CB 0.962 7 residues pruned to eliminate duplicates Z: 9 17.575 1.909 1.642 0.702 0.875 0.750 CB 1.171 9 residues pruned to eliminate duplicates Z: 52 35.617 1.965 1.041 0.643 0.824 0.569 CB 1.320 38 residues pruned to eliminate duplicates Z: 20 13.143 1.927 0.386 0.620 0.789 0.684 CB 1.277 20 residues pruned to eliminate duplicates Z: 26 38.223 1.980 0.981 0.925 1.000 0.840 CB 1.367 26 residues pruned to eliminate duplicates Z: 45 43.167 2.084 1.237 0.710 0.864 0.705 CB 1.336 45 residues pruned to eliminate duplicates Z: 18 14.633 1.864 0.703 0.495 0.765 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 20 11.235 1.721 0.556 0.538 0.895 0.737 CB 1.037 11 residues pruned to eliminate duplicates Z: 26 33.493 2.067 0.893 0.916 0.960 0.880 CB 1.260 26 residues pruned to eliminate duplicates Z: 34 39.857 2.016 1.090 0.810 0.939 0.545 CB 1.338 34 residues pruned to eliminate duplicates Z: 16 18.912 1.966 0.925 0.496 1.000 0.467 CB 1.295 15 residues pruned to eliminate duplicates Z: 13 12.606 1.930 0.170 0.863 1.000 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 35 18.895 1.976 0.809 0.414 0.765 0.471 CB 1.298 35 residues pruned to eliminate duplicates Z: 11 7.326 1.674 0.383 0.462 0.800 0.300 CB 1.300 11 residues pruned to eliminate duplicates Z: 22 38.309 1.950 1.062 0.906 1.000 0.762 CB 1.479 22 residues pruned to eliminate duplicates Z: 45 51.597 2.030 1.166 0.786 0.977 0.682 CB 1.408 45 residues pruned to eliminate duplicates Z: 8 13.945 1.853 1.167 0.686 1.000 0.714 N 1.106 Z: 11 16.882 1.827 0.883 0.660 0.900 0.600 O 1.487 13 residues pruned to eliminate duplicates Z: 15 37.227 2.204 1.103 0.898 1.000 0.571 CB 1.535 15 residues pruned to eliminate duplicates Z: 23 21.098 1.932 0.649 0.692 0.864 0.682 CA 1.370 23 residues pruned to eliminate duplicates Z: 23 20.405 2.008 0.510 0.682 0.818 0.591 CB 1.483 21 residues pruned to eliminate duplicates Z: 16 17.418 1.758 0.634 0.870 1.000 0.733 CA 1.143 16 residues pruned to eliminate duplicates Z: 19 12.909 1.981 0.813 0.358 0.722 0.389 CB 1.368 19 residues pruned to eliminate duplicates Z: 10 8.512 1.708 0.576 0.625 0.889 0.556 CB 1.054 Z: 9 4.644 1.612 0.022 0.503 0.750 0.750 C 1.324 Z: 8 2.091 1.518 -0.320 0.560 0.857 0.571 CB 0.843 Z: 21 10.159 1.601 0.908 0.411 0.750 0.450 CB 1.088 21 residues pruned to eliminate duplicates Z: 26 29.779 1.850 0.718 0.894 1.000 0.760 CB 1.344 26 residues pruned to eliminate duplicates Z: 17 16.219 1.900 0.547 0.597 0.875 0.688 CA 1.438 17 residues pruned to eliminate duplicates Z: 19 14.772 2.025 0.782 0.453 0.778 0.611 CB 1.302 19 residues pruned to eliminate duplicates Z: 25 38.974 2.095 1.143 0.912 0.958 0.792 CB 1.310 25 residues pruned to eliminate duplicates Z: 24 43.154 1.993 1.252 0.945 1.000 0.522 CB 1.388 24 residues pruned to eliminate duplicates Z: 26 38.788 1.950 0.996 0.922 1.000 0.880 CB 1.401 26 residues pruned to eliminate duplicates Z: 46 43.315 2.035 1.211 0.608 0.956 0.600 CB 1.356 50 residues pruned to eliminate duplicates Z: 12 5.205 1.713 0.360 0.422 0.818 0.273 CB 0.893 12 residues pruned to eliminate duplicates Z: 21 13.404 2.001 0.716 0.388 0.750 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 25 19.510 2.062 0.915 0.424 0.875 0.583 CB 1.248 25 residues pruned to eliminate duplicates Z: 7 4.784 1.733 0.352 0.368 0.667 0.500 CB 1.440 7 residues pruned to eliminate duplicates Z: 36 41.158 2.133 1.260 0.672 0.886 0.714 CB 1.391 36 residues pruned to eliminate duplicates Z: 12 9.442 1.794 0.599 0.525 0.818 0.636 CB 1.184 8 residues pruned to eliminate duplicates Z: 15 14.875 1.935 0.977 0.506 0.857 0.357 CB 1.205 13 residues pruned to eliminate duplicates Z: 14 18.087 1.820 0.670 0.825 0.923 0.615 CB 1.349 14 residues pruned to eliminate duplicates 8 1.970 1.376 -0.084 0.259 0.857 0.571 CB 0.908 ? Z: 11 17.374 1.965 0.953 0.589 0.900 0.500 CB 1.461 11 residues pruned to eliminate duplicates Z: 25 34.626 1.988 0.779 0.945 1.000 0.833 CB 1.384 25 residues pruned to eliminate duplicates Z: 10 10.861 1.634 1.174 0.499 0.889 0.667 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 10.771 2.036 0.428 0.733 1.000 0.833 CB 1.226 Z: 13 11.930 1.826 0.653 0.545 0.917 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 33 29.749 2.022 0.978 0.538 0.844 0.531 CB 1.501 33 residues pruned to eliminate duplicates Z: 26 33.498 1.987 1.058 0.870 0.920 0.440 CB 1.300 26 residues pruned to eliminate duplicates Z: 25 40.666 1.976 1.106 0.955 1.000 0.750 CB 1.371 25 residues pruned to eliminate duplicates Z: 11 5.456 1.596 0.887 0.406 0.700 0.500 CB 0.904 11 residues pruned to eliminate duplicates Z: 12 8.212 1.705 0.493 0.510 0.909 0.455 CB 1.060 12 residues pruned to eliminate duplicates Z: 10 4.610 1.767 0.600 0.149 0.667 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 25 12.448 1.899 0.551 0.442 0.750 0.500 CB 1.221 25 residues pruned to eliminate duplicates Z: 42 33.029 2.011 0.797 0.688 0.927 0.610 CB 1.297 42 residues pruned to eliminate duplicates Z: 7 3.563 1.740 0.047 0.249 0.833 0.500 CB 1.279 Z: 6 12.993 1.798 0.773 0.802 1.000 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 67 47.246 2.033 0.964 0.635 0.924 0.742 CB 1.388 67 residues pruned to eliminate duplicates Z: 10 3.773 1.773 0.132 0.326 0.778 0.444 CB 0.976 10 residues pruned to eliminate duplicates Z: 13 19.449 1.778 0.637 0.877 1.000 0.833 CB 1.402 13 residues pruned to eliminate duplicates Z: 7 2.962 1.682 0.435 0.347 0.667 0.500 CB 0.887 Z: 15 12.537 2.078 0.692 0.480 0.714 0.571 CB 1.362 15 residues pruned to eliminate duplicates 6 1.866 1.483 -0.220 0.361 0.800 0.400 CB 1.047 ? Z: 13 7.913 1.878 0.695 0.278 0.833 0.417 CB 1.106 13 residues pruned to eliminate duplicates Z: 25 34.178 2.035 0.955 0.917 0.958 0.833 CB 1.292 25 residues pruned to eliminate duplicates Z: 7 21.121 2.170 0.988 0.654 1.000 0.833 CB 1.732 7 residues pruned to eliminate duplicates Z: 26 38.014 1.978 0.898 0.900 1.000 0.840 CB 1.447 26 residues pruned to eliminate duplicates Z: 26 36.486 1.936 1.185 0.897 0.960 0.840 CB 1.287 26 residues pruned to eliminate duplicates Z: 6 2.868 1.163 0.529 0.744 0.800 0.400 N 0.724 Z: 13 4.942 1.686 0.669 0.384 0.667 0.583 CB 0.860 13 residues pruned to eliminate duplicates Z: 10 2.797 1.619 0.126 0.217 0.778 0.556 CB 0.917 Z: 7 5.321 1.683 0.197 0.631 0.833 0.500 CB 1.144 Z: 7 5.973 1.781 -0.191 0.862 1.000 1.000 CB 1.242 Z: 6 3.801 1.648 -0.039 0.456 1.000 0.600 N 1.123 Z: 10 4.137 1.667 -0.068 0.339 0.889 0.333 CB 1.190 Z: 13 7.690 1.878 0.416 0.426 0.750 0.500 CB 1.201 13 residues pruned to eliminate duplicates Z: 25 34.880 1.989 1.014 0.926 0.958 0.417 CB 1.301 25 residues pruned to eliminate duplicates Z: 12 12.400 1.849 0.714 0.545 0.909 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 6 5.362 1.544 0.040 0.779 1.000 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 23 12.127 1.918 0.540 0.416 0.727 0.455 CB 1.313 23 residues pruned to eliminate duplicates Z: 11 11.781 2.135 0.447 0.573 0.800 0.300 CB 1.404 Z: 13 12.331 1.841 0.824 0.421 0.833 0.667 CB 1.381 12 residues pruned to eliminate duplicates Z: 10 3.800 1.769 0.422 0.417 0.778 0.667 CB 0.706 Z: 41 42.046 2.089 1.012 0.676 0.925 0.550 CA 1.454 41 residues pruned to eliminate duplicates Z: 6 2.816 1.585 -0.137 0.575 0.800 0.400 CB 1.070 6 residues pruned to eliminate duplicates Z: 26 41.272 2.039 1.213 0.899 0.960 0.600 CB 1.362 26 residues pruned to eliminate duplicates Z: 12 15.744 1.739 0.827 0.629 0.909 0.636 O 1.456 12 residues pruned to eliminate duplicates Z: 27 41.873 1.997 1.217 0.928 0.962 0.615 CB 1.351 27 residues pruned to eliminate duplicates Z: 9 4.450 1.678 0.626 0.448 0.750 0.375 CB 0.811 9 residues pruned to eliminate duplicates Z: 32 27.963 2.157 0.940 0.502 0.871 0.677 CB 1.375 32 residues pruned to eliminate duplicates Z: 6 5.088 1.886 -0.251 0.530 1.000 0.800 CB 1.564 7 residues pruned to eliminate duplicates Z: 15 19.663 2.141 0.869 0.560 0.786 0.571 CB 1.577 15 residues pruned to eliminate duplicates Z: 7 5.432 1.680 -0.092 0.653 1.000 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 29 51.716 2.143 1.278 0.895 0.964 0.786 CB 1.489 29 residues pruned to eliminate duplicates Z: 6 2.125 1.618 0.150 0.394 0.600 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 11 10.111 1.880 0.279 0.455 1.000 0.500 CB 1.392 11 residues pruned to eliminate duplicates Z: 15 11.951 1.594 0.656 0.486 1.000 0.643 CB 1.227 15 residues pruned to eliminate duplicates Z: 47 42.093 2.019 1.077 0.650 0.913 0.652 CB 1.409 47 residues pruned to eliminate duplicates Z: 11 8.798 1.748 0.560 0.452 0.900 0.400 CB 1.190 11 residues pruned to eliminate duplicates Z: 18 16.760 1.788 0.781 0.396 0.882 0.529 CA 1.615 18 residues pruned to eliminate duplicates Z: 30 9.646 1.791 0.698 0.239 0.724 0.483 CB 1.101 30 residues pruned to eliminate duplicates Z: 14 6.695 1.516 0.291 0.677 1.000 0.462 CB 0.806 14 residues pruned to eliminate duplicates Z: 24 44.546 2.105 1.279 0.890 1.000 0.391 CB 1.393 24 residues pruned to eliminate duplicates 7 1.903 1.395 0.125 0.284 0.833 0.500 CA 0.758 ? Z: 6 2.357 1.348 0.569 0.367 0.600 0.200 C 0.958 Z: 14 15.125 1.898 0.980 0.386 0.923 0.538 CB 1.364 14 residues pruned to eliminate duplicates Z: 39 39.190 2.062 0.903 0.754 0.947 0.553 CB 1.364 39 residues pruned to eliminate duplicates Z: 15 6.172 1.534 0.558 0.306 0.857 0.500 CB 1.000 10 residues pruned to eliminate duplicates Z: 18 12.741 1.612 0.789 0.388 0.941 0.706 CB 1.282 18 residues pruned to eliminate duplicates Z: 50 44.843 2.137 1.207 0.643 0.898 0.714 CB 1.323 52 residues pruned to eliminate duplicates Z: 7 10.793 2.043 0.413 0.433 1.000 0.500 CB 1.638 7 residues pruned to eliminate duplicates Z: 11 12.378 1.743 1.048 0.483 0.800 0.800 CB 1.394 11 residues pruned to eliminate duplicates 7 1.958 1.592 -0.236 0.250 0.833 0.500 CB 1.053 ? Z: 20 16.851 1.854 0.839 0.491 0.947 0.579 CB 1.207 20 residues pruned to eliminate duplicates Z: 7 2.146 1.479 0.070 0.270 0.667 0.500 CA 1.079 Z: 17 27.550 2.070 1.067 0.818 0.875 0.562 CA 1.395 17 residues pruned to eliminate duplicates Z: 12 10.048 2.029 0.283 0.640 0.909 0.545 CB 1.123 11 residues pruned to eliminate duplicates Z: 19 18.825 1.907 0.894 0.576 0.889 0.611 CB 1.284 19 residues pruned to eliminate duplicates Z: 6 2.899 1.720 0.276 0.257 0.600 0.200 CA 1.300 Z: 27 31.728 1.964 0.753 0.911 0.962 0.923 CA 1.332 27 residues pruned to eliminate duplicates Z: 15 15.766 2.080 1.049 0.563 0.857 0.714 CB 1.085 15 residues pruned to eliminate duplicates Z: 7 5.285 1.561 0.541 0.390 1.000 0.833 CA 1.007 Z: 27 39.860 1.949 0.937 0.936 1.000 0.731 CB 1.442 27 residues pruned to eliminate duplicates Z: 29 20.956 1.869 1.049 0.485 0.821 0.429 CB 1.278 29 residues pruned to eliminate duplicates Z: 11 4.738 1.524 0.432 0.404 0.800 0.500 CB 0.949 7 residues pruned to eliminate duplicates Z: 8 8.731 1.957 0.346 0.863 1.000 0.714 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 2.848 1.522 0.122 0.452 0.667 0.333 O 1.073 7 residues pruned to eliminate duplicates Z: 9 26.435 2.112 1.420 0.706 1.000 0.750 CB 1.517 9 residues pruned to eliminate duplicates Z: 6 8.962 1.833 0.616 0.680 0.800 0.800 N 1.434 13 residues pruned to eliminate duplicates Z: 14 24.224 2.209 0.939 0.824 0.923 0.462 CB 1.283 14 residues pruned to eliminate duplicates 6 0.985 1.341 0.988 0.835 0.600 0.600 CB 0.206 ? Z: 25 37.913 1.976 1.067 0.915 0.958 0.708 CB 1.398 25 residues pruned to eliminate duplicates Z: 8 8.551 1.585 0.635 0.658 0.857 0.714 CB 1.257 6 residues pruned to eliminate duplicates Z: 26 38.732 1.954 1.149 0.878 0.960 0.600 CB 1.394 26 residues pruned to eliminate duplicates Z: 26 39.918 1.977 0.936 0.933 1.000 0.920 CB 1.455 26 residues pruned to eliminate duplicates Z: 6 4.260 1.794 -0.445 0.855 1.000 0.800 CB 1.413 6 residues pruned to eliminate duplicates Z: 22 30.156 2.179 1.309 0.636 0.952 0.714 CB 1.209 22 residues pruned to eliminate duplicates Z: 47 45.858 2.027 1.204 0.710 0.935 0.696 CB 1.337 47 residues pruned to eliminate duplicates 6 1.924 1.641 -0.240 0.647 0.800 0.800 CB 0.752 ? Z: 10 6.423 1.973 0.315 0.513 0.556 0.333 CB 1.467 10 residues pruned to eliminate duplicates Z: 16 6.574 1.776 0.286 0.483 0.800 0.400 CB 0.946 16 residues pruned to eliminate duplicates 7 1.615 1.810 -0.106 0.376 0.500 0.333 CB 0.930 ? 6 1.901 1.230 0.658 0.297 0.600 0.400 CB 0.872 ? Z: 6 3.267 1.494 0.228 0.446 0.800 0.600 CB 1.052 Z: 12 25.495 2.118 0.807 0.821 1.000 1.000 CA 1.520 12 residues pruned to eliminate duplicates Z: 14 5.351 1.637 0.490 0.341 0.692 0.385 CB 1.045 14 residues pruned to eliminate duplicates Z: 9 7.810 1.745 0.264 0.547 0.875 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 11 8.107 1.780 0.618 0.516 0.900 0.700 N 0.973 Z: 17 13.578 1.826 0.914 0.412 0.750 0.438 CB 1.419 17 residues pruned to eliminate duplicates Z: 48 44.006 2.137 1.004 0.591 0.915 0.702 CB 1.501 48 residues pruned to eliminate duplicates Z: 15 21.877 2.103 1.023 0.616 0.857 0.786 CB 1.437 24 residues pruned to eliminate duplicates Z: 26 35.587 2.008 1.342 0.896 0.880 0.720 CB 1.232 26 residues pruned to eliminate duplicates Z: 26 31.831 1.936 0.942 0.894 0.960 0.880 CB 1.265 26 residues pruned to eliminate duplicates Z: 48 34.576 1.975 0.930 0.615 0.894 0.553 CB 1.327 58 residues pruned to eliminate duplicates Z: 24 18.171 2.067 0.748 0.407 0.826 0.435 CB 1.399 24 residues pruned to eliminate duplicates 7 1.976 1.380 -0.041 0.313 1.000 0.500 CA 0.750 ? Z: 11 6.840 1.599 0.992 0.413 0.700 0.300 CB 1.062 11 residues pruned to eliminate duplicates Z: 8 3.632 1.671 0.251 0.440 0.857 0.714 CA 0.815 8 residues pruned to eliminate duplicates Z: 7 3.939 1.624 0.001 0.756 1.000 0.833 CB 0.788 Z: 7 2.195 1.673 0.097 0.410 0.500 0.333 CB 1.074 Z: 6 2.267 1.503 0.462 0.289 0.600 0.400 C 0.974 6 residues pruned to eliminate duplicates Z: 8 2.901 1.486 0.210 0.289 0.714 0.429 CB 1.081 Z: 18 28.612 2.377 0.914 0.628 0.882 0.706 CB 1.533 18 residues pruned to eliminate duplicates Z: 10 17.676 1.970 0.861 0.919 1.000 1.000 CA 1.133 10 residues pruned to eliminate duplicates Z: 7 2.771 1.473 0.593 0.247 0.667 0.333 CB 0.968 3 residues pruned to eliminate duplicates Z: 22 12.051 1.802 0.559 0.480 0.857 0.524 CB 1.115 22 residues pruned to eliminate duplicates Z: 6 5.373 1.549 0.658 0.450 0.800 0.800 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 4.168 1.304 0.643 0.619 0.800 0.600 C 0.971 Z: 21 34.749 2.069 1.175 0.929 0.950 0.300 CB 1.271 21 residues pruned to eliminate duplicates Z: 8 12.930 1.716 0.761 0.908 1.000 0.857 CB 1.149 9 residues pruned to eliminate duplicates Z: 20 16.875 1.873 0.897 0.399 1.000 0.737 CB 1.212 20 residues pruned to eliminate duplicates Z: 6 2.961 1.552 0.628 0.341 0.800 0.600 CB 0.778 7 1.093 1.197 0.527 0.342 0.833 0.333 N 0.348 ? Z: 19 24.388 1.837 1.353 0.855 0.889 0.556 CB 1.104 19 residues pruned to eliminate duplicates Z: 18 9.756 1.744 0.754 0.393 0.941 0.529 CB 0.920 18 residues pruned to eliminate duplicates Z: 25 40.971 2.099 1.220 0.911 1.000 0.625 CB 1.272 25 residues pruned to eliminate duplicates Z: 16 12.344 1.881 0.785 0.484 0.800 0.733 CB 1.205 16 residues pruned to eliminate duplicates Z: 8 13.394 1.944 0.268 0.902 1.000 0.857 CA 1.464 8 residues pruned to eliminate duplicates 427 residues left after pruning, divided into chains as follows: A: 13 B: 13 C: 54 D: 7 E: 109 F: 40 G: 98 H: 69 I: 24 CC for partial structure against native data = 40.43 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.477, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2448 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 584 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 40 27.607 2.109 0.640 0.554 0.846 0.564 CB 1.433 B: 67 57.307 2.209 1.114 0.597 0.894 0.424 CB 1.541 27 residues pruned to eliminate duplicates C: 10 16.236 2.150 1.253 0.531 0.778 0.444 CB 1.394 10 residues pruned to eliminate duplicates D: 38 31.802 2.165 0.607 0.596 0.865 0.568 CB 1.585 E: 12 13.809 2.174 0.647 0.450 0.818 0.455 CB 1.495 12 residues pruned to eliminate duplicates F: 25 55.250 2.194 1.270 0.930 1.000 0.750 CB 1.583 25 residues pruned to eliminate duplicates G: 13 27.294 2.318 0.609 0.907 1.000 0.833 CB 1.501 13 residues pruned to eliminate duplicates H: 48 34.637 2.157 0.780 0.576 0.851 0.574 CB 1.438 I: 23 28.600 2.372 0.654 0.699 0.818 0.682 CB 1.584 23 residues pruned to eliminate duplicates J: 6 10.894 2.190 0.888 0.531 0.800 0.800 CB 1.428 6 residues pruned to eliminate duplicates K: 66 53.018 2.189 1.134 0.547 0.846 0.446 CB 1.589 58 residues pruned to eliminate duplicates L: 25 57.240 2.154 1.417 0.923 1.000 0.833 CB 1.577 25 residues pruned to eliminate duplicates M: 24 53.284 2.240 1.358 0.909 0.913 0.739 CA 1.635 24 residues pruned to eliminate duplicates N: 39 33.214 2.203 0.587 0.591 0.842 0.526 CB 1.678 37 residues pruned to eliminate duplicates O: 27 45.864 2.100 1.205 0.869 1.000 0.769 CB 1.419 27 residues pruned to eliminate duplicates P: 48 44.313 2.120 0.918 0.703 0.936 0.660 CB 1.411 Q: 58 46.399 2.130 0.948 0.605 0.895 0.561 CB 1.499 R: 50 56.784 2.290 1.253 0.599 0.898 0.612 CB 1.594 50 residues pruned to eliminate duplicates S: 12 16.629 2.225 0.806 0.510 0.818 0.545 CB 1.511 12 residues pruned to eliminate duplicates T: 31 25.738 2.104 0.652 0.633 0.833 0.633 CB 1.431 31 residues pruned to eliminate duplicates U: 21 37.791 2.471 0.734 0.748 0.950 0.800 CB 1.664 22 residues pruned to eliminate duplicates V: 24 59.351 2.277 1.382 0.928 0.957 0.739 CA 1.670 24 residues pruned to eliminate duplicates W: 36 33.879 2.227 0.608 0.599 0.914 0.629 CB 1.592 38 residues pruned to eliminate duplicates X: 54 43.287 2.098 0.793 0.693 0.925 0.698 CB 1.434 48 residues pruned to eliminate duplicates Y: 34 27.311 2.134 0.581 0.511 0.909 0.485 CB 1.532 34 residues pruned to eliminate duplicates Z: 25 54.225 2.195 1.260 0.925 0.958 0.833 CB 1.634 25 residues pruned to eliminate duplicates Z: 26 47.834 2.312 0.970 0.857 0.960 0.640 CA 1.612 Z: 27 43.240 2.267 0.940 0.882 0.885 0.769 CA 1.576 27 residues pruned to eliminate duplicates Z: 26 25.285 2.099 0.628 0.657 0.920 0.520 CB 1.391 Z: 35 28.014 2.162 0.640 0.545 0.853 0.588 CB 1.520 28 residues pruned to eliminate duplicates Z: 10 7.104 1.940 0.747 0.260 0.667 0.333 C 1.379 10 residues pruned to eliminate duplicates Z: 14 21.370 2.220 0.378 0.851 0.923 0.692 CB 1.555 14 residues pruned to eliminate duplicates Z: 67 53.442 2.184 1.011 0.566 0.894 0.530 CB 1.572 67 residues pruned to eliminate duplicates Z: 26 47.679 2.276 0.942 0.898 1.000 0.720 CA 1.543 26 residues pruned to eliminate duplicates Z: 10 9.521 2.017 0.868 0.271 0.778 0.444 CB 1.405 10 residues pruned to eliminate duplicates Z: 28 46.652 2.178 1.050 0.900 0.963 0.593 CB 1.491 28 residues pruned to eliminate duplicates Z: 12 26.669 2.386 0.412 0.926 1.000 0.909 CB 1.674 12 residues pruned to eliminate duplicates Z: 26 49.837 2.102 1.265 0.930 1.000 0.880 CB 1.463 26 residues pruned to eliminate duplicates Z: 39 54.828 2.301 1.137 0.712 0.921 0.711 CB 1.620 39 residues pruned to eliminate duplicates Z: 12 19.282 2.197 1.077 0.644 0.818 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 24 50.028 2.211 1.444 0.911 0.913 0.652 CB 1.498 24 residues pruned to eliminate duplicates Z: 10 14.996 2.133 0.651 0.616 0.778 0.556 CB 1.635 Z: 12 17.111 2.079 0.808 0.619 0.818 0.818 CB 1.499 12 residues pruned to eliminate duplicates Z: 25 27.486 2.150 0.681 0.648 0.917 0.500 CB 1.475 26 residues pruned to eliminate duplicates Z: 25 44.166 2.141 0.885 0.956 0.958 0.917 CA 1.600 25 residues pruned to eliminate duplicates Z: 27 45.160 2.271 0.914 0.840 0.962 0.692 CA 1.581 27 residues pruned to eliminate duplicates Z: 25 53.180 2.349 0.962 0.916 1.000 0.833 CA 1.664 25 residues pruned to eliminate duplicates Z: 28 53.190 2.217 1.218 0.885 0.963 0.704 CA 1.561 26 residues pruned to eliminate duplicates Z: 19 25.615 2.175 1.237 0.581 0.778 0.667 CB 1.476 19 residues pruned to eliminate duplicates Z: 7 7.272 1.960 0.686 0.409 0.667 0.667 N 1.482 Z: 16 15.990 1.825 0.481 0.827 0.867 0.800 CA 1.328 12 residues pruned to eliminate duplicates Z: 27 39.231 2.095 0.740 0.915 1.000 0.808 CB 1.491 27 residues pruned to eliminate duplicates Z: 39 31.660 2.119 0.660 0.566 0.921 0.605 CB 1.487 39 residues pruned to eliminate duplicates Z: 21 11.884 1.952 0.713 0.392 0.750 0.450 CB 1.188 Z: 20 26.633 2.094 1.193 0.569 0.842 0.579 CB 1.479 25 residues pruned to eliminate duplicates Z: 25 26.667 2.129 0.460 0.691 0.875 0.792 CB 1.681 25 residues pruned to eliminate duplicates Z: 32 31.510 2.220 0.492 0.581 0.871 0.548 CA 1.814 32 residues pruned to eliminate duplicates Z: 26 48.664 2.157 1.130 0.916 0.960 0.640 CB 1.559 26 residues pruned to eliminate duplicates Z: 12 8.027 1.929 0.734 0.218 0.818 0.455 CB 1.232 12 residues pruned to eliminate duplicates Z: 15 19.691 1.891 0.311 0.865 1.000 0.857 CA 1.556 15 residues pruned to eliminate duplicates Z: 14 27.505 2.242 0.624 0.924 0.923 0.846 CB 1.593 Z: 27 56.842 2.138 1.322 0.924 1.000 0.808 CA 1.577 27 residues pruned to eliminate duplicates Z: 8 15.877 2.145 0.804 0.629 1.000 0.714 CA 1.374 7 residues pruned to eliminate duplicates Z: 46 32.722 2.138 0.907 0.552 0.822 0.511 CB 1.384 46 residues pruned to eliminate duplicates Z: 26 40.856 2.174 0.744 0.912 0.960 0.840 CB 1.590 26 residues pruned to eliminate duplicates Z: 22 17.152 2.049 0.718 0.412 0.762 0.571 CB 1.531 22 residues pruned to eliminate duplicates Z: 12 15.381 1.919 0.159 0.895 1.000 0.727 CB 1.495 12 residues pruned to eliminate duplicates Z: 52 54.034 2.219 1.104 0.651 0.902 0.627 CB 1.562 52 residues pruned to eliminate duplicates Z: 51 54.179 2.255 1.103 0.645 0.920 0.580 CB 1.534 28 residues pruned to eliminate duplicates Z: 52 47.904 2.259 0.946 0.656 0.902 0.706 CB 1.463 52 residues pruned to eliminate duplicates Z: 10 19.274 2.154 1.316 0.515 0.889 0.667 CB 1.428 10 residues pruned to eliminate duplicates Z: 78 57.142 2.183 1.092 0.558 0.857 0.571 CB 1.573 78 residues pruned to eliminate duplicates Z: 53 42.878 2.089 0.882 0.673 0.923 0.538 CB 1.397 53 residues pruned to eliminate duplicates Z: 13 6.698 1.610 0.256 0.363 0.833 0.333 CB 1.329 9 residues pruned to eliminate duplicates Z: 27 40.112 2.088 0.873 0.868 1.000 0.808 CB 1.471 27 residues pruned to eliminate duplicates Z: 14 20.260 2.015 0.387 0.895 0.923 0.692 CA 1.562 14 residues pruned to eliminate duplicates Z: 27 51.348 2.098 1.268 0.912 1.000 0.769 CA 1.498 27 residues pruned to eliminate duplicates Z: 56 67.821 2.286 1.343 0.649 0.891 0.673 CB 1.668 55 residues pruned to eliminate duplicates Z: 26 44.876 2.129 0.972 0.943 1.000 0.880 CB 1.481 26 residues pruned to eliminate duplicates Z: 28 48.474 2.205 0.997 0.874 1.000 0.704 CA 1.542 28 residues pruned to eliminate duplicates Z: 25 60.594 2.371 1.167 0.924 1.000 0.625 CB 1.691 47 residues pruned to eliminate duplicates Z: 27 24.990 2.176 0.785 0.419 0.923 0.500 CB 1.488 27 residues pruned to eliminate duplicates Z: 21 23.266 1.864 0.875 0.647 0.900 0.700 CB 1.442 12 residues pruned to eliminate duplicates Z: 39 58.453 2.274 1.289 0.666 0.947 0.789 CB 1.649 39 residues pruned to eliminate duplicates Z: 26 43.854 2.155 0.941 0.903 1.000 0.800 CB 1.495 26 residues pruned to eliminate duplicates Z: 30 29.425 2.353 0.799 0.551 0.862 0.552 CB 1.425 44 residues pruned to eliminate duplicates Z: 39 27.440 2.163 0.668 0.552 0.842 0.526 CB 1.393 39 residues pruned to eliminate duplicates Z: 12 16.458 2.077 0.651 0.608 0.909 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 9 16.374 1.983 1.360 0.622 0.875 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 24 25.017 2.114 0.904 0.571 0.826 0.565 CB 1.465 15 residues pruned to eliminate duplicates Z: 26 50.083 2.186 1.120 0.919 0.960 0.880 CB 1.586 26 residues pruned to eliminate duplicates Z: 14 27.562 2.231 0.794 0.901 0.923 0.692 CB 1.477 Z: 25 55.751 2.197 1.302 0.918 1.000 0.833 CA 1.587 25 residues pruned to eliminate duplicates Z: 11 23.487 2.024 0.616 0.917 1.000 0.900 CB 1.603 11 residues pruned to eliminate duplicates Z: 26 24.937 2.094 0.760 0.588 0.880 0.480 CB 1.413 26 residues pruned to eliminate duplicates Z: 69 53.834 2.208 0.941 0.575 0.912 0.559 CB 1.554 54 residues pruned to eliminate duplicates Z: 13 18.155 2.041 0.768 0.578 0.833 0.667 CB 1.617 13 residues pruned to eliminate duplicates Z: 32 31.266 2.187 0.856 0.546 0.871 0.581 CB 1.518 32 residues pruned to eliminate duplicates Z: 6 14.633 2.215 1.089 0.485 1.000 1.000 CB 1.436 6 residues pruned to eliminate duplicates Z: 10 5.343 1.763 0.211 0.191 0.889 0.333 CB 1.358 10 residues pruned to eliminate duplicates Z: 33 46.811 2.196 0.889 0.836 1.000 0.656 CB 1.493 33 residues pruned to eliminate duplicates Z: 52 54.012 2.182 1.075 0.666 0.902 0.627 CB 1.588 57 residues pruned to eliminate duplicates Z: 52 45.484 2.122 0.993 0.677 0.922 0.490 CB 1.389 52 residues pruned to eliminate duplicates Z: 16 13.758 2.010 0.590 0.443 0.867 0.667 CB 1.360 16 residues pruned to eliminate duplicates Z: 14 23.769 2.006 0.687 0.858 0.923 0.769 CA 1.554 15 residues pruned to eliminate duplicates Z: 13 31.483 2.341 0.695 0.934 1.000 0.833 CB 1.597 14 residues pruned to eliminate duplicates Z: 25 50.310 2.166 1.282 0.907 0.958 0.792 CB 1.541 25 residues pruned to eliminate duplicates Z: 12 7.762 1.867 0.554 0.429 0.636 0.545 CA 1.365 12 residues pruned to eliminate duplicates Z: 18 19.649 2.055 0.758 0.488 0.882 0.588 CB 1.513 18 residues pruned to eliminate duplicates Z: 29 25.817 2.166 0.713 0.494 0.929 0.393 CB 1.424 29 residues pruned to eliminate duplicates Z: 19 13.718 1.894 0.647 0.392 0.889 0.556 CB 1.307 19 residues pruned to eliminate duplicates Z: 13 13.730 1.834 0.676 0.531 0.833 0.583 CB 1.500 13 residues pruned to eliminate duplicates Z: 25 47.040 2.162 1.161 0.923 0.958 0.792 CB 1.507 25 residues pruned to eliminate duplicates Z: 14 20.183 1.983 0.291 0.901 1.000 1.000 CA 1.561 14 residues pruned to eliminate duplicates Z: 56 70.510 2.332 1.124 0.651 0.982 0.600 CB 1.699 56 residues pruned to eliminate duplicates Z: 14 5.649 1.757 0.411 0.285 0.615 0.385 CA 1.308 Z: 53 52.077 2.260 1.091 0.624 0.923 0.673 CB 1.472 53 residues pruned to eliminate duplicates Z: 23 26.590 2.154 1.354 0.540 0.727 0.500 CB 1.478 23 residues pruned to eliminate duplicates Z: 27 43.412 2.133 0.969 0.917 0.962 0.731 CB 1.487 27 residues pruned to eliminate duplicates Z: 15 23.814 2.043 0.915 0.812 0.929 0.714 CA 1.335 15 residues pruned to eliminate duplicates Z: 27 42.589 2.112 0.911 0.897 1.000 0.808 CA 1.482 27 residues pruned to eliminate duplicates Z: 26 23.319 2.172 0.877 0.447 0.840 0.560 CB 1.438 26 residues pruned to eliminate duplicates Z: 25 50.340 2.307 1.175 0.931 0.917 0.875 CB 1.561 25 residues pruned to eliminate duplicates Z: 68 43.049 2.079 0.954 0.581 0.866 0.552 CB 1.384 64 residues pruned to eliminate duplicates Z: 15 12.127 2.074 0.795 0.369 0.714 0.571 CA 1.403 15 residues pruned to eliminate duplicates Z: 27 37.743 2.102 0.664 0.898 1.000 0.923 CA 1.514 27 residues pruned to eliminate duplicates Z: 26 47.618 2.288 0.846 0.893 1.000 0.800 CA 1.618 26 residues pruned to eliminate duplicates Z: 26 43.328 2.142 0.871 0.921 0.960 0.760 CA 1.585 26 residues pruned to eliminate duplicates Z: 27 37.668 2.117 0.806 0.895 0.923 0.808 CB 1.501 27 residues pruned to eliminate duplicates Z: 21 19.162 2.045 0.550 0.594 0.900 0.650 CA 1.373 21 residues pruned to eliminate duplicates Z: 54 51.916 2.182 1.028 0.667 0.906 0.717 CB 1.525 54 residues pruned to eliminate duplicates Z: 25 43.290 2.112 0.840 0.952 1.000 0.875 CA 1.566 25 residues pruned to eliminate duplicates Z: 11 30.873 2.328 0.955 0.913 1.000 0.900 CB 1.518 11 residues pruned to eliminate duplicates Z: 12 17.847 1.917 0.428 0.910 1.000 0.909 CB 1.394 12 residues pruned to eliminate duplicates Z: 28 46.026 2.194 1.128 0.855 0.926 0.667 CA 1.513 28 residues pruned to eliminate duplicates Z: 49 51.377 2.284 1.121 0.689 0.854 0.625 CB 1.508 49 residues pruned to eliminate duplicates Z: 10 24.223 2.095 0.673 0.930 1.000 0.778 CA 1.611 10 residues pruned to eliminate duplicates Z: 26 25.424 2.049 0.775 0.632 0.920 0.560 CB 1.342 26 residues pruned to eliminate duplicates Z: 13 17.506 2.041 0.798 0.498 0.917 0.583 CA 1.506 13 residues pruned to eliminate duplicates Z: 51 52.895 2.201 1.051 0.706 0.900 0.740 CB 1.527 51 residues pruned to eliminate duplicates Z: 38 38.719 2.219 0.669 0.601 0.919 0.595 CB 1.700 38 residues pruned to eliminate duplicates Z: 52 51.514 2.179 1.050 0.655 0.941 0.608 CB 1.485 52 residues pruned to eliminate duplicates Z: 16 9.642 1.720 0.361 0.460 0.867 0.667 CB 1.278 7 residues pruned to eliminate duplicates Z: 28 21.487 2.011 0.557 0.563 0.889 0.481 CB 1.397 25 residues pruned to eliminate duplicates Z: 25 46.477 2.190 0.992 0.946 1.000 0.833 CB 1.503 25 residues pruned to eliminate duplicates Z: 28 46.662 2.229 1.117 0.862 0.889 0.481 CA 1.571 28 residues pruned to eliminate duplicates Z: 13 33.025 2.297 0.824 0.928 1.000 0.917 CB 1.593 13 residues pruned to eliminate duplicates Z: 37 28.608 2.145 0.519 0.520 0.861 0.528 CB 1.667 37 residues pruned to eliminate duplicates Z: 10 13.044 2.224 0.971 0.409 0.889 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 18 11.631 1.985 0.668 0.330 0.765 0.353 CB 1.342 18 residues pruned to eliminate duplicates Z: 70 48.094 2.153 0.932 0.607 0.899 0.594 CB 1.400 70 residues pruned to eliminate duplicates Z: 27 46.029 2.112 1.145 0.923 0.962 0.500 CB 1.457 27 residues pruned to eliminate duplicates Z: 23 25.281 2.225 0.448 0.642 0.864 0.636 CB 1.695 23 residues pruned to eliminate duplicates Z: 14 23.241 2.042 0.564 0.871 0.923 0.615 CA 1.595 14 residues pruned to eliminate duplicates Z: 57 61.528 2.284 1.131 0.654 0.893 0.643 CB 1.639 57 residues pruned to eliminate duplicates Z: 9 18.672 2.020 1.225 0.646 1.000 0.875 CB 1.282 9 residues pruned to eliminate duplicates Z: 14 15.474 1.941 0.209 0.819 1.000 0.769 CA 1.387 14 residues pruned to eliminate duplicates Z: 24 18.255 1.973 0.662 0.531 0.870 0.609 CB 1.295 24 residues pruned to eliminate duplicates Z: 27 45.809 2.260 0.938 0.871 0.962 0.769 CA 1.556 27 residues pruned to eliminate duplicates Z: 26 57.382 2.112 1.538 0.944 1.000 0.720 CB 1.483 26 residues pruned to eliminate duplicates Z: 26 43.938 2.154 0.942 0.926 0.960 0.680 CB 1.535 26 residues pruned to eliminate duplicates Z: 14 9.519 1.779 0.397 0.510 0.846 0.692 CB 1.243 Z: 13 11.787 1.895 0.415 0.494 0.917 0.583 CB 1.393 Z: 25 47.865 2.192 0.896 0.936 1.000 0.792 CB 1.637 25 residues pruned to eliminate duplicates Z: 20 19.164 2.169 0.754 0.519 0.789 0.579 CB 1.436 20 residues pruned to eliminate duplicates Z: 24 18.610 1.991 0.647 0.545 0.826 0.652 CB 1.371 34 residues pruned to eliminate duplicates Z: 12 16.634 1.914 0.391 0.904 0.909 0.909 CB 1.475 12 residues pruned to eliminate duplicates Z: 26 48.685 2.151 1.129 0.917 1.000 0.520 CB 1.501 26 residues pruned to eliminate duplicates Z: 25 42.629 2.178 0.753 0.953 1.000 0.958 CB 1.568 25 residues pruned to eliminate duplicates Z: 11 15.465 1.890 0.297 0.907 1.000 1.000 CA 1.419 11 residues pruned to eliminate duplicates Z: 11 17.303 2.064 0.837 0.611 0.800 0.600 CB 1.623 11 residues pruned to eliminate duplicates Z: 26 38.191 2.144 0.672 0.933 1.000 0.800 CB 1.487 26 residues pruned to eliminate duplicates Z: 17 19.397 2.049 0.437 0.747 0.875 0.750 CB 1.509 17 residues pruned to eliminate duplicates Z: 24 52.669 2.216 1.103 0.941 1.000 0.609 CB 1.635 24 residues pruned to eliminate duplicates Z: 52 58.130 2.289 1.190 0.669 0.922 0.627 CB 1.508 52 residues pruned to eliminate duplicates Z: 38 28.729 2.192 0.533 0.580 0.892 0.568 CB 1.459 38 residues pruned to eliminate duplicates Z: 10 6.123 1.840 0.365 0.346 0.667 0.444 N 1.440 10 residues pruned to eliminate duplicates Z: 26 51.551 2.164 1.320 0.943 1.000 0.520 CB 1.424 26 residues pruned to eliminate duplicates Z: 39 33.188 2.128 0.749 0.605 0.868 0.579 CB 1.507 38 residues pruned to eliminate duplicates Z: 15 21.185 2.126 1.072 0.547 0.857 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 26 39.109 2.128 0.876 0.912 0.960 0.560 CB 1.445 26 residues pruned to eliminate duplicates Z: 16 19.301 1.873 0.619 0.854 0.867 0.600 CA 1.401 15 residues pruned to eliminate duplicates Z: 15 15.920 1.870 0.265 0.762 1.000 0.571 CA 1.426 15 residues pruned to eliminate duplicates Z: 24 26.570 2.144 1.193 0.549 0.783 0.565 CB 1.435 24 residues pruned to eliminate duplicates Z: 26 44.411 2.154 0.909 0.922 1.000 0.840 CB 1.519 26 residues pruned to eliminate duplicates Z: 25 38.550 2.174 0.679 0.901 0.958 0.833 CA 1.606 25 residues pruned to eliminate duplicates Z: 26 51.636 2.280 1.093 0.926 0.960 0.960 CB 1.581 26 residues pruned to eliminate duplicates Z: 24 27.298 2.075 0.670 0.692 0.957 0.739 CB 1.442 24 residues pruned to eliminate duplicates Z: 10 14.041 2.042 0.961 0.481 0.889 0.667 CB 1.341 10 residues pruned to eliminate duplicates Z: 27 47.931 2.080 1.169 0.903 1.000 0.846 CA 1.486 27 residues pruned to eliminate duplicates Z: 26 43.193 2.156 0.859 0.926 1.000 0.760 CB 1.512 26 residues pruned to eliminate duplicates Z: 38 27.479 2.131 0.895 0.476 0.838 0.514 CB 1.368 38 residues pruned to eliminate duplicates Z: 24 28.767 2.215 0.844 0.457 0.957 0.565 CB 1.605 24 residues pruned to eliminate duplicates Z: 25 47.409 2.179 1.007 0.944 1.000 0.708 CB 1.533 25 residues pruned to eliminate duplicates Z: 8 9.870 1.859 0.549 0.612 0.857 0.714 CB 1.359 8 residues pruned to eliminate duplicates Z: 15 19.178 1.950 0.378 0.852 1.000 0.714 CA 1.410 15 residues pruned to eliminate duplicates Z: 14 13.705 1.835 0.731 0.480 0.846 0.538 CB 1.443 14 residues pruned to eliminate duplicates Z: 71 58.930 2.219 1.209 0.594 0.857 0.529 CB 1.532 71 residues pruned to eliminate duplicates Z: 71 52.168 2.196 1.018 0.592 0.886 0.543 CB 1.455 71 residues pruned to eliminate duplicates Z: 13 15.062 1.896 0.718 0.612 0.917 0.667 CB 1.310 13 residues pruned to eliminate duplicates Z: 18 22.575 2.026 0.934 0.591 0.824 0.706 CB 1.556 18 residues pruned to eliminate duplicates Z: 15 23.859 2.014 0.862 0.849 0.929 0.643 CA 1.357 15 residues pruned to eliminate duplicates Z: 8 6.211 1.653 0.362 0.595 0.857 0.571 CB 1.111 Z: 26 21.895 2.060 0.504 0.606 0.880 0.400 CB 1.452 26 residues pruned to eliminate duplicates Z: 25 57.315 2.193 1.380 0.911 1.000 0.833 CB 1.588 25 residues pruned to eliminate duplicates Z: 9 3.688 2.027 0.132 0.300 0.625 0.625 CB 1.136 Z: 12 15.216 1.861 0.750 0.625 0.909 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 25 61.797 2.194 1.573 0.940 1.000 0.750 CB 1.552 25 residues pruned to eliminate duplicates Z: 34 53.631 2.302 1.415 0.729 0.879 0.697 CB 1.555 34 residues pruned to eliminate duplicates Z: 15 11.843 2.064 0.528 0.406 0.714 0.286 CB 1.551 15 residues pruned to eliminate duplicates Z: 27 40.375 2.104 0.812 0.912 1.000 0.769 CB 1.470 27 residues pruned to eliminate duplicates Z: 27 55.186 2.112 1.359 0.902 1.000 0.577 CB 1.549 27 residues pruned to eliminate duplicates Z: 47 46.027 2.139 1.018 0.659 0.935 0.565 CB 1.451 47 residues pruned to eliminate duplicates Z: 26 18.514 2.049 0.451 0.524 0.760 0.480 CB 1.601 26 residues pruned to eliminate duplicates Z: 27 34.818 2.083 0.587 0.913 1.000 0.962 CB 1.462 27 residues pruned to eliminate duplicates Z: 28 50.661 2.218 1.075 0.866 1.000 0.630 CA 1.551 28 residues pruned to eliminate duplicates Z: 29 34.793 2.278 1.128 0.459 0.893 0.571 CB 1.584 29 residues pruned to eliminate duplicates Z: 27 47.539 2.115 1.115 0.921 1.000 0.615 CB 1.467 27 residues pruned to eliminate duplicates Z: 52 53.249 2.202 1.038 0.699 0.922 0.706 CB 1.504 52 residues pruned to eliminate duplicates Z: 26 18.460 2.027 0.573 0.577 0.800 0.520 CB 1.344 26 residues pruned to eliminate duplicates Z: 28 42.879 2.198 1.040 0.864 0.889 0.630 CA 1.517 28 residues pruned to eliminate duplicates Z: 25 49.802 2.161 1.024 0.941 1.000 0.917 CB 1.614 25 residues pruned to eliminate duplicates Z: 27 38.839 2.109 0.964 0.864 0.923 0.538 CB 1.461 27 residues pruned to eliminate duplicates Z: 62 56.955 2.229 1.124 0.649 0.869 0.639 CB 1.543 65 residues pruned to eliminate duplicates Z: 37 34.064 2.167 0.665 0.582 0.889 0.528 CB 1.637 37 residues pruned to eliminate duplicates Z: 82 57.952 2.210 1.124 0.579 0.852 0.580 CB 1.493 82 residues pruned to eliminate duplicates Z: 11 11.099 1.941 0.609 0.477 0.900 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 6 6.297 1.902 0.797 0.469 0.600 0.400 N 1.417 5 residues pruned to eliminate duplicates Z: 13 19.741 2.033 0.452 0.873 1.000 0.917 CA 1.405 13 residues pruned to eliminate duplicates Z: 15 15.980 1.887 0.957 0.479 0.786 0.500 CB 1.504 15 residues pruned to eliminate duplicates Z: 12 5.462 1.699 0.385 0.421 0.636 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 49 42.008 2.172 0.748 0.614 0.917 0.688 CB 1.563 49 residues pruned to eliminate duplicates Z: 27 39.269 2.103 0.777 0.910 1.000 0.846 CB 1.461 27 residues pruned to eliminate duplicates Z: 26 49.465 2.124 1.125 0.910 1.000 0.840 CB 1.554 26 residues pruned to eliminate duplicates Z: 37 38.238 2.190 0.641 0.620 0.944 0.639 CB 1.676 37 residues pruned to eliminate duplicates Z: 26 49.666 2.131 1.262 0.926 1.000 0.760 CB 1.445 26 residues pruned to eliminate duplicates Z: 27 46.299 2.114 1.041 0.932 1.000 0.846 CB 1.470 27 residues pruned to eliminate duplicates Z: 28 43.791 2.101 1.010 0.902 0.926 0.667 CB 1.538 28 residues pruned to eliminate duplicates Z: 25 50.187 2.150 1.147 0.923 1.000 0.917 CA 1.560 25 residues pruned to eliminate duplicates Z: 27 39.634 2.063 0.751 0.923 1.000 0.885 CA 1.512 27 residues pruned to eliminate duplicates Z: 18 13.950 1.981 0.594 0.402 0.882 0.471 CB 1.347 20 residues pruned to eliminate duplicates Z: 26 47.870 2.189 1.096 0.914 0.960 0.560 CB 1.538 26 residues pruned to eliminate duplicates Z: 28 43.387 2.045 1.012 0.900 1.000 0.741 CB 1.449 28 residues pruned to eliminate duplicates Z: 25 50.522 2.257 1.155 0.899 0.958 0.750 CA 1.581 25 residues pruned to eliminate duplicates Z: 9 10.775 2.061 1.075 0.637 0.750 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 9 17.590 1.930 0.577 0.804 1.000 0.625 CB 1.566 9 residues pruned to eliminate duplicates Z: 14 17.937 1.837 0.305 0.851 1.000 0.769 CA 1.537 14 residues pruned to eliminate duplicates Z: 7 8.116 1.760 1.015 0.531 0.833 0.667 CB 1.088 7 residues pruned to eliminate duplicates Z: 31 21.380 2.105 0.266 0.537 0.900 0.567 CB 1.569 31 residues pruned to eliminate duplicates Z: 14 22.277 2.015 0.595 0.900 0.923 0.692 CA 1.487 14 residues pruned to eliminate duplicates Z: 13 10.240 1.797 0.487 0.520 0.917 0.500 CB 1.184 14 residues pruned to eliminate duplicates Z: 7 3.892 1.672 0.148 0.456 0.833 0.667 N 1.038 7 residues pruned to eliminate duplicates Z: 7 4.064 2.165 0.484 0.243 0.500 0.333 CB 1.391 7 residues pruned to eliminate duplicates Z: 37 33.904 2.181 0.557 0.583 0.917 0.500 CB 1.676 37 residues pruned to eliminate duplicates Z: 26 44.756 2.151 1.045 0.908 0.960 0.560 CB 1.506 26 residues pruned to eliminate duplicates Z: 25 54.391 2.216 1.162 0.935 1.000 0.625 CB 1.615 25 residues pruned to eliminate duplicates Z: 54 43.168 2.089 0.957 0.671 0.906 0.604 CB 1.367 54 residues pruned to eliminate duplicates Z: 24 19.038 2.095 0.765 0.398 0.826 0.391 CB 1.447 24 residues pruned to eliminate duplicates Z: 8 6.635 1.593 0.596 0.508 0.857 0.714 N 1.142 8 residues pruned to eliminate duplicates Z: 31 21.764 2.081 0.783 0.400 0.900 0.667 CB 1.322 31 residues pruned to eliminate duplicates Z: 18 6.710 1.776 0.219 0.220 0.765 0.353 CB 1.364 18 residues pruned to eliminate duplicates Z: 24 34.769 2.055 0.815 0.916 1.000 0.913 CB 1.373 24 residues pruned to eliminate duplicates Z: 10 4.904 1.717 0.759 0.251 0.556 0.556 N 1.298 7 residues pruned to eliminate duplicates Z: 13 19.699 2.172 0.829 0.540 0.917 0.667 CA 1.502 12 residues pruned to eliminate duplicates Z: 26 41.510 2.116 0.928 0.912 1.000 0.720 CB 1.441 26 residues pruned to eliminate duplicates Z: 26 32.082 1.980 0.967 0.850 0.920 0.520 CB 1.326 26 residues pruned to eliminate duplicates Z: 27 45.947 2.239 0.964 0.890 1.000 0.731 CA 1.474 27 residues pruned to eliminate duplicates Z: 8 2.579 1.846 -0.008 0.473 0.714 0.571 CB 0.766 8 residues pruned to eliminate duplicates Z: 39 33.923 2.173 0.901 0.528 0.868 0.658 CB 1.493 40 residues pruned to eliminate duplicates 6 1.415 1.564 -0.162 0.267 0.800 0.200 CB 0.787 ? Z: 16 9.936 1.928 0.448 0.338 0.733 0.333 CB 1.494 16 residues pruned to eliminate duplicates Z: 13 16.544 1.896 0.703 0.635 0.917 0.583 CB 1.421 13 residues pruned to eliminate duplicates Z: 13 11.145 1.756 0.787 0.575 0.833 0.667 CB 1.144 12 residues pruned to eliminate duplicates Z: 32 31.532 2.191 0.629 0.611 0.903 0.613 CB 1.581 32 residues pruned to eliminate duplicates Z: 16 14.347 1.937 0.423 0.618 0.933 0.400 CB 1.287 16 residues pruned to eliminate duplicates Z: 6 5.383 1.695 0.596 0.377 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 29 49.057 2.178 1.152 0.849 0.929 0.393 CA 1.580 29 residues pruned to eliminate duplicates Z: 7 4.196 1.791 0.147 0.521 0.667 0.500 N 1.225 Z: 7 2.818 1.797 -0.342 0.524 0.833 0.500 CB 1.141 Z: 9 7.687 1.844 0.848 0.252 0.750 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 11 11.449 1.927 0.491 0.460 0.800 0.600 CA 1.641 11 residues pruned to eliminate duplicates Z: 26 48.884 2.145 1.150 0.946 1.000 0.720 CB 1.466 26 residues pruned to eliminate duplicates Z: 6 5.644 1.658 0.140 0.821 0.800 0.800 CA 1.264 6 residues pruned to eliminate duplicates Z: 13 10.569 1.901 0.292 0.475 0.917 0.500 CB 1.390 13 residues pruned to eliminate duplicates Z: 8 5.444 1.773 0.022 0.556 0.857 0.571 CB 1.255 Z: 9 5.387 1.881 -0.049 0.540 0.750 0.750 CB 1.365 Z: 16 19.383 1.936 0.637 0.802 1.000 0.800 CA 1.213 16 residues pruned to eliminate duplicates Z: 12 8.975 1.891 0.464 0.513 0.818 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 28 47.277 2.190 1.023 0.890 0.926 0.667 CA 1.595 28 residues pruned to eliminate duplicates Z: 7 27.552 2.113 1.274 0.749 1.000 0.833 CB 1.875 7 residues pruned to eliminate duplicates Z: 15 21.939 1.968 0.727 0.844 1.000 0.857 CA 1.284 15 residues pruned to eliminate duplicates Z: 7 3.840 1.809 0.063 0.284 1.000 0.333 CB 1.040 Z: 34 62.186 2.233 1.223 0.819 1.000 0.727 CA 1.654 34 residues pruned to eliminate duplicates Z: 12 12.642 1.733 0.657 0.784 0.818 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 15 19.397 1.963 0.617 0.808 0.929 0.786 CA 1.345 15 residues pruned to eliminate duplicates Z: 11 4.757 1.556 0.391 0.331 0.700 0.600 N 1.195 11 residues pruned to eliminate duplicates Z: 11 10.090 1.891 0.823 0.510 0.700 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 6 11.530 1.708 0.636 0.880 1.000 1.000 CA 1.337 6 residues pruned to eliminate duplicates Z: 27 45.908 2.088 1.119 0.881 1.000 0.615 CB 1.474 27 residues pruned to eliminate duplicates Z: 14 19.467 1.830 0.516 0.923 1.000 0.923 CB 1.368 14 residues pruned to eliminate duplicates Z: 11 20.336 2.008 0.775 0.727 0.900 0.800 CB 1.634 11 residues pruned to eliminate duplicates Z: 18 14.789 2.001 0.714 0.460 0.765 0.647 CB 1.424 18 residues pruned to eliminate duplicates Z: 11 15.484 2.161 1.013 0.509 0.800 0.700 CB 1.394 11 residues pruned to eliminate duplicates Z: 7 3.832 1.912 -0.224 0.517 0.833 0.500 CB 1.243 Z: 14 20.052 1.852 0.579 0.927 1.000 0.923 CB 1.333 14 residues pruned to eliminate duplicates Z: 6 6.582 1.946 -0.131 0.674 1.000 0.600 CB 1.483 13 residues pruned to eliminate duplicates Z: 26 49.984 2.169 1.222 0.897 0.960 0.800 CB 1.546 26 residues pruned to eliminate duplicates Z: 13 20.022 1.990 0.667 0.914 0.917 0.667 CA 1.344 13 residues pruned to eliminate duplicates Z: 7 5.020 1.632 -0.065 0.640 1.000 0.667 CB 1.177 Z: 9 7.604 1.615 1.176 0.269 0.750 0.375 O 1.327 9 residues pruned to eliminate duplicates Z: 27 43.231 2.251 0.829 0.893 1.000 0.731 CA 1.478 27 residues pruned to eliminate duplicates Z: 7 4.712 1.803 0.005 0.324 1.000 0.667 CB 1.288 Z: 26 58.771 2.334 1.240 0.899 1.000 0.720 CA 1.607 26 residues pruned to eliminate duplicates Z: 15 10.797 1.813 0.533 0.475 0.857 0.500 CB 1.242 14 residues pruned to eliminate duplicates Z: 8 8.713 1.855 0.765 0.613 1.000 0.714 N 0.904 Z: 48 51.768 2.142 1.171 0.711 0.957 0.702 CB 1.400 62 residues pruned to eliminate duplicates Z: 7 5.174 1.933 1.042 0.281 0.667 0.333 CB 1.028 7 residues pruned to eliminate duplicates Z: 14 20.569 1.859 0.623 0.893 1.000 0.615 CB 1.357 14 residues pruned to eliminate duplicates Z: 56 47.337 2.103 0.930 0.657 0.927 0.673 CB 1.466 56 residues pruned to eliminate duplicates Z: 8 10.076 1.837 0.741 0.586 1.000 0.714 CB 1.097 Z: 14 8.927 1.762 0.761 0.432 0.846 0.462 CB 1.012 14 residues pruned to eliminate duplicates Z: 26 44.044 2.083 0.999 0.911 1.000 0.680 CA 1.499 26 residues pruned to eliminate duplicates Z: 7 12.634 1.958 1.091 0.545 1.000 0.667 CB 1.205 8 residues pruned to eliminate duplicates Z: 22 29.603 2.138 0.767 0.714 0.952 0.619 CB 1.479 22 residues pruned to eliminate duplicates Z: 48 44.996 2.162 0.921 0.677 0.872 0.702 CB 1.540 48 residues pruned to eliminate duplicates Z: 13 36.172 2.318 0.912 0.925 1.000 0.833 CB 1.653 13 residues pruned to eliminate duplicates Z: 8 6.733 1.923 0.122 0.437 0.857 0.571 N 1.468 8 residues pruned to eliminate duplicates Z: 14 15.837 1.832 0.655 0.838 1.000 0.923 CB 1.082 14 residues pruned to eliminate duplicates Z: 43 54.854 2.260 1.032 0.768 0.929 0.690 CB 1.566 43 residues pruned to eliminate duplicates Z: 26 53.423 2.068 1.370 0.925 1.000 0.720 CA 1.530 26 residues pruned to eliminate duplicates Z: 7 11.112 2.324 0.470 0.638 0.833 0.500 CB 1.401 9 residues pruned to eliminate duplicates Z: 25 49.240 2.201 1.039 0.951 1.000 0.833 CB 1.543 25 residues pruned to eliminate duplicates Z: 12 7.744 1.740 0.621 0.361 0.909 0.364 CB 1.057 12 residues pruned to eliminate duplicates Z: 10 6.580 1.808 0.200 0.335 0.778 0.444 N 1.556 10 residues pruned to eliminate duplicates Z: 28 37.908 2.027 0.806 0.900 1.000 0.778 CA 1.424 28 residues pruned to eliminate duplicates Z: 13 19.073 1.912 0.710 0.814 1.000 0.917 CA 1.282 13 residues pruned to eliminate duplicates Z: 27 48.105 2.266 1.105 0.868 0.923 0.654 CA 1.566 27 residues pruned to eliminate duplicates Z: 27 45.124 2.053 0.982 0.938 1.000 0.808 CA 1.512 27 residues pruned to eliminate duplicates Z: 52 42.361 2.138 0.897 0.666 0.902 0.804 CB 1.391 52 residues pruned to eliminate duplicates Z: 27 50.554 2.101 1.275 0.921 1.000 0.846 CA 1.460 27 residues pruned to eliminate duplicates Z: 18 25.884 2.175 0.850 0.519 0.941 0.765 CA 1.627 18 residues pruned to eliminate duplicates Z: 15 14.553 2.091 0.555 0.441 0.929 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 8 16.152 2.106 1.037 0.600 0.857 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 11 5.333 1.717 0.122 0.637 0.800 0.400 CB 0.963 Z: 13 5.054 1.595 0.459 0.472 0.750 0.667 CB 0.860 7 residues pruned to eliminate duplicates Z: 25 55.519 2.191 1.383 0.937 1.000 0.833 CB 1.510 25 residues pruned to eliminate duplicates Z: 6 5.130 1.761 0.277 0.497 0.800 0.600 CB 1.279 Z: 8 2.971 1.684 -0.412 0.558 1.000 0.571 CB 1.072 Z: 14 33.037 2.245 0.926 0.924 1.000 0.769 CB 1.488 14 residues pruned to eliminate duplicates Z: 25 49.310 2.207 1.053 0.945 1.000 0.667 CB 1.538 25 residues pruned to eliminate duplicates Z: 29 27.681 2.222 0.808 0.489 0.857 0.643 CB 1.536 29 residues pruned to eliminate duplicates Z: 15 18.104 1.943 0.386 0.879 1.000 0.786 CA 1.304 15 residues pruned to eliminate duplicates Z: 7 9.665 1.734 0.601 0.620 1.000 0.833 CB 1.270 Z: 9 17.259 2.129 0.948 0.585 0.750 0.750 CB 1.808 9 residues pruned to eliminate duplicates Z: 22 24.240 2.258 0.838 0.462 0.857 0.619 CB 1.546 22 residues pruned to eliminate duplicates Z: 33 19.068 1.961 0.299 0.490 0.938 0.469 CB 1.426 33 residues pruned to eliminate duplicates 6 1.078 1.759 -0.245 0.487 0.800 0.600 CB 0.460 ? Z: 21 9.797 1.864 0.687 0.340 0.750 0.400 CB 1.105 21 residues pruned to eliminate duplicates Z: 25 47.410 2.201 1.040 0.944 1.000 0.792 CB 1.492 25 residues pruned to eliminate duplicates Z: 20 16.253 1.925 0.683 0.500 0.842 0.684 CB 1.366 20 residues pruned to eliminate duplicates Z: 20 21.404 2.094 1.010 0.613 0.789 0.526 CB 1.327 20 residues pruned to eliminate duplicates Z: 10 3.732 1.687 0.005 0.470 0.667 0.556 CB 1.134 7 residues pruned to eliminate duplicates Z: 15 25.790 1.994 0.865 0.867 1.000 0.643 CA 1.356 15 residues pruned to eliminate duplicates Z: 37 49.599 2.214 0.991 0.738 0.944 0.694 CB 1.605 43 residues pruned to eliminate duplicates Z: 10 3.587 1.603 0.204 0.401 0.778 0.556 CB 0.884 Z: 70 51.223 2.150 1.004 0.589 0.942 0.652 CB 1.395 70 residues pruned to eliminate duplicates Z: 6 3.552 1.474 -0.078 0.468 1.000 1.000 O 1.207 6 residues pruned to eliminate duplicates Z: 23 23.030 2.152 0.851 0.554 0.818 0.500 CB 1.429 23 residues pruned to eliminate duplicates Z: 14 10.965 1.813 0.553 0.561 0.769 0.538 CB 1.324 13 residues pruned to eliminate duplicates Z: 27 43.348 2.108 1.164 0.884 0.923 0.423 CB 1.459 27 residues pruned to eliminate duplicates Z: 51 49.380 2.152 0.994 0.700 0.900 0.720 CB 1.507 51 residues pruned to eliminate duplicates Z: 45 56.781 2.252 1.242 0.701 0.886 0.705 CB 1.593 45 residues pruned to eliminate duplicates Z: 13 13.328 1.922 0.387 0.586 0.917 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 28 34.942 2.031 0.748 0.893 0.963 0.852 CA 1.411 28 residues pruned to eliminate duplicates Z: 14 24.625 2.127 0.851 0.841 0.923 0.692 CB 1.401 14 residues pruned to eliminate duplicates Z: 39 33.571 2.264 0.763 0.405 0.895 0.553 CB 1.684 39 residues pruned to eliminate duplicates Z: 27 37.191 2.103 0.810 0.897 0.962 0.846 CB 1.427 27 residues pruned to eliminate duplicates Z: 7 4.005 1.541 0.620 0.373 0.667 0.500 C 1.125 Z: 25 46.014 2.098 1.209 0.921 0.958 0.792 CB 1.488 25 residues pruned to eliminate duplicates 9 1.764 1.414 0.043 0.280 0.500 0.375 O 1.084 ? Z: 7 9.358 1.658 0.987 0.531 1.000 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 12 4.812 1.784 0.009 0.363 0.818 0.545 CB 1.141 12 residues pruned to eliminate duplicates Z: 6 4.366 1.551 0.165 0.661 0.800 0.800 CA 1.163 6 residues pruned to eliminate duplicates Z: 88 50.921 2.110 0.813 0.588 0.862 0.506 CB 1.522 99 residues pruned to eliminate duplicates Z: 38 58.702 2.334 1.215 0.714 0.946 0.649 CB 1.625 38 residues pruned to eliminate duplicates Z: 18 16.092 2.036 0.413 0.580 0.824 0.588 CA 1.525 18 residues pruned to eliminate duplicates Z: 9 9.264 1.889 0.353 0.558 1.000 0.500 N 1.211 9 residues pruned to eliminate duplicates Z: 10 4.419 1.694 0.109 0.510 0.889 0.556 N 0.873 8 residues pruned to eliminate duplicates Z: 8 5.085 1.780 0.978 0.449 0.857 0.571 CB 0.671 8 residues pruned to eliminate duplicates Z: 13 7.170 1.800 0.526 0.544 0.917 0.583 CB 0.788 13 residues pruned to eliminate duplicates Z: 23 20.705 2.113 0.455 0.583 0.864 0.500 CB 1.534 23 residues pruned to eliminate duplicates Z: 49 57.592 2.258 1.084 0.697 0.938 0.708 CB 1.574 49 residues pruned to eliminate duplicates Z: 6 6.761 1.705 -0.141 0.802 1.000 0.800 CB 1.586 Z: 13 31.065 2.320 0.842 0.870 0.917 0.750 CB 1.671 13 residues pruned to eliminate duplicates Z: 8 6.208 1.797 -0.061 0.599 1.000 0.714 CB 1.264 Z: 7 3.581 1.782 -0.331 0.554 0.833 0.667 CB 1.395 Z: 57 51.924 2.148 0.993 0.666 0.929 0.696 CB 1.496 57 residues pruned to eliminate duplicates Z: 13 19.856 2.090 1.165 0.543 0.833 0.500 CB 1.458 13 residues pruned to eliminate duplicates Z: 25 26.578 2.084 0.648 0.875 0.833 0.458 CB 1.379 25 residues pruned to eliminate duplicates Z: 6 3.256 1.779 -0.272 0.823 1.000 0.800 CB 0.850 Z: 7 4.940 1.833 -0.373 0.785 1.000 0.833 C 1.364 Z: 47 61.535 2.317 1.128 0.715 0.935 0.717 CB 1.620 47 residues pruned to eliminate duplicates Z: 7 2.750 1.606 -0.292 0.527 1.000 0.500 CB 0.961 Z: 26 28.635 2.152 0.510 0.691 0.960 0.640 CB 1.541 26 residues pruned to eliminate duplicates Z: 11 4.072 1.676 0.245 0.276 0.700 0.300 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 7.449 1.840 0.501 0.276 1.000 0.429 CB 1.314 8 residues pruned to eliminate duplicates Z: 49 54.194 2.191 1.140 0.731 0.896 0.771 CB 1.513 49 residues pruned to eliminate duplicates Z: 8 6.887 1.757 0.097 0.607 0.857 0.714 CA 1.422 7 residues pruned to eliminate duplicates Z: 12 4.127 1.700 -0.086 0.412 0.818 0.636 CB 1.073 Z: 15 7.888 1.764 0.229 0.516 0.929 0.571 CB 1.030 15 residues pruned to eliminate duplicates Z: 28 52.750 2.227 1.161 0.878 1.000 0.630 CA 1.531 28 residues pruned to eliminate duplicates Z: 6 2.088 1.679 0.098 0.307 0.600 0.400 C 1.046 Z: 17 19.508 2.219 0.648 0.515 0.875 0.438 CA 1.501 30 residues pruned to eliminate duplicates Z: 6 5.753 1.767 0.313 0.546 1.000 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 44 43.538 2.112 0.977 0.689 0.953 0.721 CB 1.402 44 residues pruned to eliminate duplicates Z: 6 6.305 1.881 0.689 0.604 0.800 0.600 CB 1.004 7 residues pruned to eliminate duplicates Z: 11 13.066 1.984 0.579 0.547 0.800 0.600 CB 1.575 11 residues pruned to eliminate duplicates Z: 6 9.989 1.951 0.322 0.649 1.000 0.800 CA 1.507 Z: 24 56.216 2.271 1.358 0.934 1.000 0.522 CA 1.527 24 residues pruned to eliminate duplicates Z: 7 4.783 1.901 0.243 0.331 0.833 0.333 CA 1.193 7 residues pruned to eliminate duplicates Z: 15 8.975 1.757 0.271 0.559 0.857 0.500 CB 1.184 15 residues pruned to eliminate duplicates Z: 6 2.491 1.347 0.153 0.470 0.800 0.600 CB 0.924 5 residues pruned to eliminate duplicates Z: 13 8.928 1.842 0.240 0.544 0.833 0.500 CB 1.297 13 residues pruned to eliminate duplicates Z: 6 2.848 1.567 0.151 0.263 0.800 0.400 C 1.157 Z: 8 6.165 1.784 0.525 0.420 0.857 0.429 CB 1.086 8 residues pruned to eliminate duplicates Z: 44 32.881 2.090 0.869 0.528 0.884 0.651 CB 1.413 44 residues pruned to eliminate duplicates Z: 10 11.513 2.145 0.605 0.447 0.778 0.444 CB 1.513 10 residues pruned to eliminate duplicates Z: 50 45.506 2.097 0.945 0.660 0.939 0.673 CB 1.463 50 residues pruned to eliminate duplicates Z: 8 4.594 1.849 0.417 0.233 0.714 0.286 CB 1.265 8 residues pruned to eliminate duplicates Z: 16 12.713 1.841 0.626 0.755 0.733 0.533 CA 1.191 16 residues pruned to eliminate duplicates Z: 35 61.446 2.355 1.284 0.744 0.971 0.559 CB 1.622 35 residues pruned to eliminate duplicates Z: 14 17.869 1.868 0.624 0.805 1.000 0.923 CA 1.252 13 residues pruned to eliminate duplicates Z: 12 22.999 2.068 0.583 0.890 1.000 0.818 CA 1.523 12 residues pruned to eliminate duplicates Z: 26 52.830 2.169 1.143 0.951 0.960 0.680 CA 1.632 26 residues pruned to eliminate duplicates Z: 26 35.450 2.033 1.179 0.896 0.880 0.280 CB 1.303 26 residues pruned to eliminate duplicates Z: 19 49.233 2.238 1.170 0.935 1.000 0.667 CB 1.665 19 residues pruned to eliminate duplicates Z: 6 3.289 1.358 0.683 0.298 0.800 0.600 CA 1.007 6 residues pruned to eliminate duplicates Z: 8 7.355 1.875 -0.182 0.879 1.000 1.000 CB 1.315 8 residues pruned to eliminate duplicates Z: 11 13.966 2.155 1.189 0.408 0.800 0.600 CB 1.289 11 residues pruned to eliminate duplicates Z: 52 53.641 2.170 1.027 0.697 0.902 0.745 CB 1.582 67 residues pruned to eliminate duplicates Z: 8 4.783 1.663 -0.105 0.671 0.857 0.714 CB 1.210 Z: 25 47.591 2.132 1.222 0.918 0.917 0.792 CB 1.578 25 residues pruned to eliminate duplicates Z: 14 23.323 2.024 0.618 0.890 0.923 0.846 CB 1.540 14 residues pruned to eliminate duplicates Z: 27 54.031 2.268 1.112 0.889 1.000 0.654 CA 1.592 27 residues pruned to eliminate duplicates Z: 11 3.880 1.625 0.337 0.161 0.700 0.400 CB 1.221 Z: 24 24.693 2.072 0.957 0.522 0.913 0.652 CB 1.362 24 residues pruned to eliminate duplicates Z: 13 7.528 1.840 0.455 0.375 0.667 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 9 10.030 1.952 0.319 0.501 0.875 0.750 C 1.572 9 residues pruned to eliminate duplicates Z: 27 49.846 2.097 1.300 0.917 0.962 0.808 CA 1.487 27 residues pruned to eliminate duplicates Z: 9 6.019 1.417 0.563 0.544 1.000 0.625 CA 0.920 7 residues pruned to eliminate duplicates Z: 8 4.981 1.818 -0.180 0.566 0.857 0.857 N 1.383 Z: 52 51.483 2.181 1.091 0.695 0.902 0.686 CB 1.467 52 residues pruned to eliminate duplicates Z: 59 43.457 2.157 0.860 0.601 0.914 0.690 CB 1.413 59 residues pruned to eliminate duplicates Z: 13 17.971 2.042 0.415 0.757 0.917 0.833 CA 1.558 Z: 8 17.881 2.029 0.790 0.686 1.000 0.571 CA 1.568 8 residues pruned to eliminate duplicates Z: 34 49.614 2.194 1.127 0.801 0.909 0.788 CB 1.565 34 residues pruned to eliminate duplicates Z: 18 15.680 2.089 0.989 0.379 0.941 0.529 CB 1.106 18 residues pruned to eliminate duplicates Z: 26 21.708 1.999 0.780 0.500 0.920 0.480 CB 1.326 26 residues pruned to eliminate duplicates Z: 11 17.012 2.121 0.803 0.650 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 11 10.633 1.841 0.422 0.567 0.900 0.600 CB 1.337 11 residues pruned to eliminate duplicates Z: 28 35.289 2.154 1.004 0.681 0.926 0.815 CB 1.439 28 residues pruned to eliminate duplicates Z: 15 37.746 2.240 1.095 0.935 1.000 0.500 CB 1.499 13 residues pruned to eliminate duplicates Z: 7 6.866 1.677 1.027 0.735 0.667 0.500 CB 1.001 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 10.306 1.806 0.418 0.598 0.846 0.615 CB 1.201 14 residues pruned to eliminate duplicates Z: 14 11.007 1.773 0.374 0.593 0.923 0.615 CB 1.242 14 residues pruned to eliminate duplicates Z: 13 7.262 1.641 0.392 0.480 0.833 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 10 5.254 1.824 0.156 0.350 0.778 0.222 CB 1.256 10 residues pruned to eliminate duplicates Z: 7 10.113 1.924 0.314 0.615 1.000 0.500 CB 1.465 7 residues pruned to eliminate duplicates Z: 13 10.780 1.771 0.528 0.538 1.000 0.583 CB 1.108 13 residues pruned to eliminate duplicates Z: 7 8.839 1.782 0.404 0.674 0.833 0.667 CA 1.475 7 residues pruned to eliminate duplicates Z: 14 12.902 1.810 0.423 0.649 1.000 0.692 CB 1.208 14 residues pruned to eliminate duplicates Z: 7 2.370 1.380 0.221 0.360 0.667 0.333 N 1.001 Z: 6 2.002 1.250 0.324 0.307 0.800 0.400 N 0.838 6 residues pruned to eliminate duplicates Z: 13 9.313 1.855 0.449 0.543 0.833 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 7 2.092 1.372 0.409 0.098 0.667 0.167 O 1.109 7 residues pruned to eliminate duplicates Z: 12 11.657 1.985 0.646 0.451 0.818 0.455 CB 1.382 12 residues pruned to eliminate duplicates Z: 12 12.163 1.903 0.612 0.476 0.909 0.364 CB 1.347 12 residues pruned to eliminate duplicates Z: 14 11.946 1.804 0.515 0.606 0.846 0.462 CB 1.295 15 residues pruned to eliminate duplicates Z: 6 6.085 1.935 0.551 0.301 0.800 0.400 CB 1.416 6 residues pruned to eliminate duplicates Z: 59 68.234 2.279 1.267 0.633 0.931 0.724 CB 1.643 57 residues pruned to eliminate duplicates Z: 6 5.261 1.695 0.466 0.377 1.000 0.200 N 1.079 6 residues pruned to eliminate duplicates Z: 72 76.033 2.301 1.144 0.634 0.958 0.620 CB 1.684 75 residues pruned to eliminate duplicates Z: 6 2.749 1.515 0.732 0.147 0.800 0.600 CA 0.906 6 residues pruned to eliminate duplicates Z: 26 20.023 2.104 0.815 0.369 0.800 0.480 CB 1.508 26 residues pruned to eliminate duplicates Z: 60 64.643 2.239 1.126 0.644 0.949 0.610 CB 1.629 60 residues pruned to eliminate duplicates Z: 23 19.547 2.091 0.958 0.389 0.818 0.591 CB 1.400 23 residues pruned to eliminate duplicates Z: 24 26.855 2.250 0.933 0.465 0.826 0.652 CB 1.615 24 residues pruned to eliminate duplicates Z: 55 67.962 2.292 1.339 0.652 0.907 0.593 CB 1.650 55 residues pruned to eliminate duplicates Z: 20 18.441 2.001 1.003 0.385 0.842 0.632 CA 1.417 20 residues pruned to eliminate duplicates Z: 47 68.443 2.347 1.249 0.685 0.935 0.674 CA 1.725 47 residues pruned to eliminate duplicates Z: 48 63.434 2.348 1.290 0.677 0.872 0.574 CB 1.676 48 residues pruned to eliminate duplicates Z: 55 68.281 2.325 1.191 0.671 0.944 0.685 CB 1.649 55 residues pruned to eliminate duplicates Z: 19 20.739 2.100 0.903 0.456 0.944 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 82 67.109 2.257 1.136 0.611 0.889 0.654 CB 1.566 82 residues pruned to eliminate duplicates Z: 17 21.733 2.125 1.043 0.488 0.875 0.562 CA 1.447 17 residues pruned to eliminate duplicates Z: 82 61.340 2.191 1.075 0.600 0.864 0.605 CB 1.577 82 residues pruned to eliminate duplicates Z: 9 7.717 1.906 0.893 0.397 0.750 0.500 CB 1.124 9 residues pruned to eliminate duplicates Z: 54 65.875 2.297 1.371 0.630 0.906 0.660 CB 1.623 54 residues pruned to eliminate duplicates Z: 78 68.684 2.263 1.262 0.621 0.883 0.584 CB 1.545 78 residues pruned to eliminate duplicates Z: 19 11.513 1.930 0.831 0.300 0.778 0.500 CB 1.234 19 residues pruned to eliminate duplicates Z: 68 60.766 2.207 1.145 0.582 0.910 0.522 CB 1.592 32 residues pruned to eliminate duplicates Z: 8 5.253 1.543 0.890 0.437 0.714 0.571 CA 1.017 8 residues pruned to eliminate duplicates Z: 47 62.495 2.286 1.288 0.638 0.913 0.696 CB 1.696 47 residues pruned to eliminate duplicates Z: 33 72.276 2.430 1.420 0.786 0.969 0.656 CB 1.744 38 residues pruned to eliminate duplicates Z: 7 8.914 1.825 1.091 0.458 1.000 0.833 CA 0.995 7 residues pruned to eliminate duplicates Z: 40 65.358 2.348 1.366 0.697 0.923 0.667 CB 1.705 40 residues pruned to eliminate duplicates Z: 55 63.365 2.300 1.280 0.619 0.907 0.704 CB 1.620 55 residues pruned to eliminate duplicates Z: 27 51.333 2.130 1.222 0.867 1.000 0.538 CB 1.556 25 residues pruned to eliminate duplicates Z: 25 54.089 2.187 1.348 0.915 0.958 0.750 CB 1.585 25 residues pruned to eliminate duplicates Z: 40 60.149 2.328 1.269 0.675 0.949 0.821 CB 1.637 40 residues pruned to eliminate duplicates Z: 41 56.149 2.321 1.253 0.651 0.900 0.675 CB 1.640 43 residues pruned to eliminate duplicates Z: 26 57.466 2.181 1.394 0.912 1.000 0.760 CB 1.559 26 residues pruned to eliminate duplicates Z: 82 63.558 2.211 1.182 0.601 0.877 0.580 CB 1.518 56 residues pruned to eliminate duplicates Z: 25 60.441 2.191 1.461 0.925 1.000 0.750 CA 1.606 25 residues pruned to eliminate duplicates Z: 31 72.553 2.370 1.492 0.778 0.967 0.767 CB 1.815 31 residues pruned to eliminate duplicates Z: 54 61.462 2.322 1.223 0.608 0.887 0.566 CB 1.665 54 residues pruned to eliminate duplicates Z: 43 61.711 2.262 1.304 0.684 0.952 0.667 CB 1.621 43 residues pruned to eliminate duplicates Z: 44 52.233 2.209 1.229 0.641 0.884 0.581 CB 1.604 44 residues pruned to eliminate duplicates Z: 49 69.186 2.279 1.424 0.651 0.938 0.729 CB 1.675 49 residues pruned to eliminate duplicates Z: 47 74.653 2.366 1.457 0.683 0.935 0.674 CB 1.713 47 residues pruned to eliminate duplicates Z: 43 52.536 2.249 1.303 0.639 0.857 0.667 CB 1.603 43 residues pruned to eliminate duplicates Z: 42 50.805 2.261 1.260 0.591 0.878 0.683 CB 1.621 42 residues pruned to eliminate duplicates Z: 35 61.835 2.301 1.488 0.770 0.941 0.765 CB 1.550 35 residues pruned to eliminate duplicates Z: 60 60.852 2.239 1.163 0.590 0.932 0.593 CB 1.611 60 residues pruned to eliminate duplicates Z: 48 63.579 2.278 1.323 0.679 0.894 0.532 CB 1.663 48 residues pruned to eliminate duplicates Z: 42 58.147 2.283 1.367 0.646 0.902 0.585 CB 1.625 42 residues pruned to eliminate duplicates Z: 47 60.280 2.269 1.244 0.670 0.891 0.457 CB 1.674 47 residues pruned to eliminate duplicates Z: 27 26.343 2.175 0.385 0.684 0.923 0.654 CB 1.569 42 residues pruned to eliminate duplicates Z: 10 19.592 2.416 0.583 0.651 0.889 0.333 CA 1.670 10 residues pruned to eliminate duplicates Z: 48 38.300 2.201 0.821 0.590 0.809 0.489 CB 1.581 48 residues pruned to eliminate duplicates Z: 10 19.935 2.509 0.525 0.614 0.889 0.556 CB 1.754 10 residues pruned to eliminate duplicates Z: 12 8.746 2.178 0.707 0.453 0.727 0.364 CB 1.024 12 residues pruned to eliminate duplicates Z: 21 13.978 1.966 0.666 0.429 0.900 0.500 CB 1.142 21 residues pruned to eliminate duplicates Z: 19 17.984 2.057 0.732 0.449 0.889 0.444 CB 1.411 19 residues pruned to eliminate duplicates Z: 21 16.252 1.943 0.747 0.398 0.900 0.500 CB 1.325 21 residues pruned to eliminate duplicates Z: 65 51.556 2.210 0.897 0.642 0.891 0.703 CB 1.511 65 residues pruned to eliminate duplicates Z: 70 51.253 2.184 1.021 0.610 0.870 0.580 CB 1.448 70 residues pruned to eliminate duplicates Z: 18 16.576 1.882 0.707 0.403 0.941 0.588 CB 1.472 18 residues pruned to eliminate duplicates Z: 19 14.273 1.941 0.800 0.428 0.833 0.500 CB 1.245 19 residues pruned to eliminate duplicates Z: 69 51.559 2.217 0.965 0.609 0.882 0.603 CB 1.466 69 residues pruned to eliminate duplicates Z: 70 51.097 2.193 0.938 0.632 0.884 0.696 CB 1.446 70 residues pruned to eliminate duplicates Z: 17 14.068 2.025 0.630 0.489 0.812 0.562 CB 1.326 17 residues pruned to eliminate duplicates Z: 71 50.539 2.173 0.943 0.600 0.900 0.614 CB 1.445 71 residues pruned to eliminate duplicates Z: 24 17.652 2.011 0.812 0.449 0.826 0.609 CB 1.289 24 residues pruned to eliminate duplicates Z: 20 16.208 2.005 0.727 0.436 0.842 0.632 CB 1.363 20 residues pruned to eliminate duplicates Z: 63 53.354 2.228 0.879 0.642 0.919 0.597 CB 1.542 63 residues pruned to eliminate duplicates Z: 21 15.909 1.972 0.726 0.391 0.800 0.500 CB 1.466 21 residues pruned to eliminate duplicates Z: 56 49.500 2.224 1.024 0.617 0.891 0.618 CB 1.490 56 residues pruned to eliminate duplicates Z: 53 49.340 2.209 1.033 0.619 0.923 0.538 CB 1.475 53 residues pruned to eliminate duplicates Z: 38 54.546 2.354 1.130 0.714 0.946 0.676 CB 1.558 38 residues pruned to eliminate duplicates Z: 68 53.625 2.226 0.950 0.594 0.910 0.642 CB 1.515 68 residues pruned to eliminate duplicates Z: 55 48.554 2.228 1.032 0.631 0.907 0.556 CB 1.423 55 residues pruned to eliminate duplicates Z: 35 57.477 2.385 1.161 0.766 0.971 0.676 CB 1.556 35 residues pruned to eliminate duplicates Z: 53 51.215 2.248 1.030 0.639 0.942 0.673 CB 1.449 53 residues pruned to eliminate duplicates Z: 57 48.705 2.259 0.991 0.611 0.857 0.625 CB 1.520 57 residues pruned to eliminate duplicates Z: 69 57.135 2.225 1.006 0.607 0.926 0.647 CB 1.513 69 residues pruned to eliminate duplicates Z: 73 45.956 2.153 0.942 0.574 0.847 0.597 CB 1.424 73 residues pruned to eliminate duplicates Z: 51 53.175 2.275 1.168 0.653 0.880 0.660 CB 1.503 51 residues pruned to eliminate duplicates Z: 51 51.601 2.287 1.051 0.650 0.880 0.640 CB 1.538 51 residues pruned to eliminate duplicates Z: 54 48.296 2.244 1.071 0.614 0.868 0.642 CB 1.476 54 residues pruned to eliminate duplicates Z: 66 54.059 2.225 1.025 0.627 0.877 0.708 CB 1.506 66 residues pruned to eliminate duplicates Z: 71 48.484 2.173 0.895 0.568 0.886 0.657 CB 1.487 71 residues pruned to eliminate duplicates Z: 47 54.488 2.278 1.026 0.688 0.891 0.739 CB 1.644 47 residues pruned to eliminate duplicates Z: 37 52.620 2.355 1.062 0.707 0.972 0.750 CB 1.540 37 residues pruned to eliminate duplicates Z: 49 52.411 2.294 1.074 0.655 0.896 0.688 CB 1.537 49 residues pruned to eliminate duplicates Z: 68 52.357 2.196 1.028 0.583 0.910 0.657 CB 1.456 68 residues pruned to eliminate duplicates Z: 55 51.052 2.243 1.099 0.615 0.907 0.704 CB 1.459 55 residues pruned to eliminate duplicates Z: 70 47.396 2.192 0.966 0.584 0.870 0.623 CB 1.405 70 residues pruned to eliminate duplicates Z: 52 53.531 2.282 1.150 0.624 0.902 0.647 CB 1.508 52 residues pruned to eliminate duplicates Z: 33 55.446 2.398 1.201 0.770 0.938 0.781 CB 1.560 33 residues pruned to eliminate duplicates Z: 48 59.463 2.310 1.105 0.708 0.915 0.681 CB 1.614 48 residues pruned to eliminate duplicates Z: 49 50.571 2.288 1.081 0.680 0.896 0.667 CB 1.450 49 residues pruned to eliminate duplicates Z: 50 52.967 2.252 1.001 0.699 0.939 0.571 CB 1.492 50 residues pruned to eliminate duplicates Z: 35 54.249 2.324 1.216 0.719 0.941 0.529 CB 1.575 35 residues pruned to eliminate duplicates Z: 34 57.067 2.373 1.256 0.774 0.939 0.576 CB 1.552 34 residues pruned to eliminate duplicates Z: 52 52.909 2.262 1.093 0.651 0.902 0.549 CB 1.508 52 residues pruned to eliminate duplicates Z: 48 59.857 2.339 1.149 0.687 0.915 0.596 CB 1.600 48 residues pruned to eliminate duplicates Z: 52 54.842 2.277 1.187 0.661 0.902 0.686 CB 1.472 52 residues pruned to eliminate duplicates Z: 71 48.884 2.178 0.980 0.571 0.900 0.629 CB 1.405 71 residues pruned to eliminate duplicates Z: 73 49.116 2.169 0.929 0.555 0.889 0.611 CB 1.476 73 residues pruned to eliminate duplicates Z: 34 57.399 2.355 1.154 0.777 0.939 0.727 CB 1.642 34 residues pruned to eliminate duplicates Z: 46 66.672 2.349 1.209 0.735 0.956 0.711 CB 1.623 46 residues pruned to eliminate duplicates Z: 35 56.760 2.345 1.221 0.755 0.941 0.706 CB 1.583 35 residues pruned to eliminate duplicates Z: 13 18.566 2.167 1.147 0.624 0.750 0.583 CB 1.367 13 residues pruned to eliminate duplicates Z: 13 22.300 2.265 1.120 0.617 0.833 0.583 CB 1.440 13 residues pruned to eliminate duplicates Z: 69 51.571 2.187 1.044 0.582 0.897 0.603 CB 1.441 69 residues pruned to eliminate duplicates Z: 52 54.603 2.289 1.177 0.631 0.922 0.627 CB 1.472 52 residues pruned to eliminate duplicates Z: 52 53.696 2.255 1.195 0.644 0.902 0.686 CB 1.472 52 residues pruned to eliminate duplicates Z: 69 49.712 2.213 0.989 0.582 0.868 0.574 CB 1.459 69 residues pruned to eliminate duplicates Z: 47 63.119 2.321 1.228 0.714 0.957 0.609 CB 1.550 47 residues pruned to eliminate duplicates Z: 50 57.206 2.306 1.145 0.643 0.939 0.633 CB 1.540 50 residues pruned to eliminate duplicates Z: 48 54.571 2.269 1.167 0.694 0.915 0.574 CB 1.482 48 residues pruned to eliminate duplicates Z: 52 53.181 2.272 1.058 0.634 0.922 0.569 CB 1.524 52 residues pruned to eliminate duplicates Z: 30 22.559 2.024 0.921 0.557 0.759 0.586 CB 1.344 30 residues pruned to eliminate duplicates Z: 58 51.143 2.243 1.074 0.625 0.877 0.509 CB 1.475 58 residues pruned to eliminate duplicates Z: 59 47.853 2.209 0.962 0.622 0.879 0.500 CB 1.469 59 residues pruned to eliminate duplicates Z: 18 13.354 1.789 0.697 0.461 0.765 0.471 CB 1.452 18 residues pruned to eliminate duplicates Z: 13 12.692 1.934 0.905 0.568 0.833 0.667 CB 1.117 13 residues pruned to eliminate duplicates Z: 10 14.493 1.966 1.132 0.574 0.889 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 10 12.913 1.834 1.161 0.436 0.889 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 34 25.895 2.170 0.747 0.496 0.818 0.394 CB 1.460 34 residues pruned to eliminate duplicates Z: 17 15.468 2.015 0.975 0.489 0.812 0.625 CB 1.209 17 residues pruned to eliminate duplicates Z: 16 17.829 1.988 1.018 0.537 0.933 0.667 CB 1.185 16 residues pruned to eliminate duplicates Z: 17 20.087 1.987 1.168 0.570 0.875 0.750 CB 1.245 17 residues pruned to eliminate duplicates Z: 8 11.589 2.250 0.750 0.525 0.714 0.571 CA 1.520 8 residues pruned to eliminate duplicates Z: 34 27.968 2.156 0.480 0.575 0.879 0.545 CB 1.614 34 residues pruned to eliminate duplicates Z: 33 28.952 2.184 0.588 0.553 0.906 0.469 CB 1.546 33 residues pruned to eliminate duplicates Z: 34 30.093 2.202 0.683 0.595 0.818 0.636 CB 1.577 34 residues pruned to eliminate duplicates Z: 7 10.157 2.270 0.545 0.573 0.667 0.667 CA 1.652 7 residues pruned to eliminate duplicates Z: 33 29.338 2.186 0.563 0.591 0.875 0.625 CB 1.590 33 residues pruned to eliminate duplicates Z: 31 26.157 2.165 0.619 0.555 0.833 0.567 CB 1.549 31 residues pruned to eliminate duplicates Z: 21 16.404 2.191 0.729 0.413 0.700 0.450 CB 1.515 21 residues pruned to eliminate duplicates Z: 32 31.795 2.228 0.803 0.568 0.839 0.581 CB 1.586 32 residues pruned to eliminate duplicates Z: 33 23.260 2.128 0.617 0.532 0.812 0.469 CB 1.425 33 residues pruned to eliminate duplicates Z: 32 36.635 2.286 0.744 0.573 0.903 0.581 CB 1.703 32 residues pruned to eliminate duplicates Z: 27 26.785 2.072 0.770 0.574 0.885 0.500 CB 1.508 27 residues pruned to eliminate duplicates Z: 14 13.280 2.176 0.588 0.334 0.769 0.154 CB 1.662 14 residues pruned to eliminate duplicates Z: 32 32.154 2.208 0.660 0.596 0.903 0.516 CB 1.591 32 residues pruned to eliminate duplicates Z: 22 19.317 2.248 0.713 0.420 0.762 0.381 CB 1.562 22 residues pruned to eliminate duplicates Z: 31 28.163 2.222 0.655 0.553 0.833 0.567 CB 1.592 31 residues pruned to eliminate duplicates Z: 33 27.710 2.156 0.682 0.531 0.844 0.500 CB 1.554 33 residues pruned to eliminate duplicates Z: 24 26.715 2.197 0.776 0.646 0.826 0.652 CB 1.508 26 residues pruned to eliminate duplicates Z: 17 13.824 1.839 0.323 0.685 0.812 0.562 CA 1.476 16 residues pruned to eliminate duplicates Z: 16 17.111 1.842 0.624 0.713 0.933 0.667 CB 1.305 16 residues pruned to eliminate duplicates Z: 32 30.738 2.195 0.705 0.581 0.871 0.548 CB 1.566 32 residues pruned to eliminate duplicates Z: 28 25.750 2.004 0.619 0.563 0.926 0.556 CB 1.552 28 residues pruned to eliminate duplicates Z: 36 26.260 2.052 0.711 0.536 0.800 0.514 CB 1.525 36 residues pruned to eliminate duplicates Z: 34 31.241 2.133 0.793 0.572 0.879 0.636 CB 1.510 34 residues pruned to eliminate duplicates Z: 12 17.747 1.920 0.606 0.781 1.000 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 15.073 1.987 0.478 0.686 0.833 0.750 CB 1.499 13 residues pruned to eliminate duplicates Z: 32 30.141 2.093 0.690 0.626 0.871 0.548 CB 1.561 32 residues pruned to eliminate duplicates Z: 13 16.749 1.850 0.367 0.912 0.917 0.667 CB 1.478 13 residues pruned to eliminate duplicates Z: 33 27.694 2.180 0.781 0.540 0.781 0.438 CB 1.552 33 residues pruned to eliminate duplicates Z: 26 26.487 2.103 0.676 0.608 0.880 0.520 CB 1.541 26 residues pruned to eliminate duplicates Z: 33 33.722 2.193 0.723 0.586 0.906 0.500 CB 1.604 33 residues pruned to eliminate duplicates Z: 28 24.007 2.048 0.593 0.594 0.889 0.407 CB 1.457 28 residues pruned to eliminate duplicates Z: 33 33.089 2.164 0.634 0.590 0.938 0.438 CB 1.619 33 residues pruned to eliminate duplicates Z: 20 25.776 2.186 1.018 0.440 0.895 0.526 CB 1.593 20 residues pruned to eliminate duplicates Z: 21 28.659 2.259 1.026 0.479 0.900 0.450 CB 1.589 21 residues pruned to eliminate duplicates Z: 19 18.489 2.091 0.870 0.412 0.778 0.556 CB 1.571 19 residues pruned to eliminate duplicates Z: 17 22.681 1.976 1.060 0.481 0.875 0.500 CB 1.623 17 residues pruned to eliminate duplicates Z: 23 29.494 2.207 1.062 0.481 0.864 0.500 CB 1.631 24 residues pruned to eliminate duplicates Z: 6 7.304 1.728 0.972 0.467 1.000 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 62 43.309 2.163 1.038 0.561 0.820 0.393 CB 1.446 62 residues pruned to eliminate duplicates Z: 25 19.339 2.114 0.714 0.366 0.833 0.417 CB 1.509 25 residues pruned to eliminate duplicates Z: 13 18.605 2.271 0.878 0.407 0.833 0.250 CB 1.666 13 residues pruned to eliminate duplicates Z: 31 21.935 2.004 0.720 0.344 0.867 0.400 CB 1.588 24 residues pruned to eliminate duplicates Z: 6 2.485 1.811 0.688 0.122 0.800 0.200 CB 0.731 6 residues pruned to eliminate duplicates Z: 32 29.701 2.241 0.793 0.433 0.871 0.355 CB 1.634 28 residues pruned to eliminate duplicates Z: 6 7.534 1.763 0.692 0.448 1.000 0.800 CA 1.191 6 residues pruned to eliminate duplicates Z: 9 21.347 2.166 1.320 0.624 0.875 0.750 CB 1.528 9 residues pruned to eliminate duplicates Z: 7 33.684 2.425 1.488 0.783 1.000 0.833 CB 1.777 7 residues pruned to eliminate duplicates Z: 19 24.999 2.177 0.736 0.549 0.889 0.611 CB 1.671 19 residues pruned to eliminate duplicates Z: 19 20.711 2.157 1.164 0.459 0.722 0.611 CB 1.510 20 residues pruned to eliminate duplicates Z: 7 4.071 1.880 0.136 0.476 0.833 0.500 CA 0.956 7 residues pruned to eliminate duplicates Z: 20 19.554 2.093 0.649 0.605 0.842 0.737 CB 1.398 13 residues pruned to eliminate duplicates Z: 13 15.303 1.982 0.272 0.752 0.917 0.917 CB 1.526 13 residues pruned to eliminate duplicates Z: 9 15.971 2.392 0.187 0.906 1.000 1.000 CB 1.415 9 residues pruned to eliminate duplicates Z: 25 24.228 2.171 0.628 0.639 0.917 0.583 CB 1.340 23 residues pruned to eliminate duplicates Z: 12 23.814 2.309 0.362 0.929 1.000 0.909 CB 1.598 12 residues pruned to eliminate duplicates Z: 12 39.034 2.469 0.964 0.922 1.000 0.909 CB 1.707 14 residues pruned to eliminate duplicates Z: 12 31.384 2.310 1.052 0.920 1.000 0.909 CB 1.406 12 residues pruned to eliminate duplicates Z: 29 31.177 2.175 0.820 0.636 0.857 0.607 CB 1.529 28 residues pruned to eliminate duplicates Z: 12 36.096 2.394 1.045 0.902 1.000 0.545 CB 1.585 12 residues pruned to eliminate duplicates Z: 38 32.113 2.219 0.657 0.576 0.892 0.541 CB 1.497 23 residues pruned to eliminate duplicates Z: 14 32.292 2.241 0.845 0.917 1.000 0.692 CB 1.529 14 residues pruned to eliminate duplicates Z: 23 34.330 2.358 0.859 0.661 0.909 0.500 CB 1.581 23 residues pruned to eliminate duplicates Z: 38 45.273 2.181 1.087 0.730 0.973 0.703 CB 1.366 38 residues pruned to eliminate duplicates Z: 8 4.676 1.746 0.392 0.195 0.857 0.286 CA 1.221 6 residues pruned to eliminate duplicates Z: 6 2.711 1.940 0.692 0.240 0.400 0.200 CB 1.248 Z: 6 5.127 1.561 1.053 0.268 0.800 0.400 CB 1.165 5 residues pruned to eliminate duplicates Z: 6 4.609 1.776 0.799 0.170 1.000 0.600 CB 0.963 5 residues pruned to eliminate duplicates Z: 7 10.154 1.984 0.783 0.268 1.000 0.500 CA 1.525 15 residues pruned to eliminate duplicates Z: 48 45.800 2.150 0.997 0.681 0.957 0.532 CB 1.376 48 residues pruned to eliminate duplicates Z: 56 45.297 2.071 0.955 0.637 0.964 0.691 CB 1.378 56 residues pruned to eliminate duplicates Z: 42 41.829 2.148 1.028 0.689 0.951 0.561 CB 1.325 42 residues pruned to eliminate duplicates Z: 47 47.085 2.078 0.932 0.685 0.957 0.652 CB 1.526 47 residues pruned to eliminate duplicates Z: 36 49.098 2.206 1.170 0.753 1.000 0.657 CB 1.383 36 residues pruned to eliminate duplicates Z: 49 48.248 2.130 1.059 0.674 0.938 0.604 CB 1.443 49 residues pruned to eliminate duplicates Z: 34 46.711 2.173 1.046 0.805 0.970 0.727 CB 1.446 34 residues pruned to eliminate duplicates Z: 41 47.129 2.175 1.067 0.699 1.000 0.600 CB 1.382 41 residues pruned to eliminate duplicates Z: 58 39.574 2.059 0.852 0.590 0.912 0.614 CB 1.382 58 residues pruned to eliminate duplicates Z: 51 46.482 2.114 0.977 0.680 0.920 0.640 CB 1.449 51 residues pruned to eliminate duplicates Z: 40 42.067 2.189 0.967 0.679 0.949 0.641 CB 1.399 40 residues pruned to eliminate duplicates Z: 53 45.417 2.111 0.952 0.635 0.942 0.654 CB 1.429 53 residues pruned to eliminate duplicates Z: 60 41.766 2.131 0.800 0.590 0.898 0.627 CB 1.448 60 residues pruned to eliminate duplicates Z: 36 43.677 2.138 1.096 0.716 0.971 0.657 CB 1.395 36 residues pruned to eliminate duplicates Z: 33 52.026 2.201 1.137 0.784 1.000 0.688 CB 1.523 33 residues pruned to eliminate duplicates Z: 34 47.771 2.188 1.061 0.782 1.000 0.606 CB 1.439 34 residues pruned to eliminate duplicates Z: 37 37.436 2.117 0.987 0.712 0.944 0.667 CB 1.296 37 residues pruned to eliminate duplicates Z: 48 48.007 2.098 1.024 0.667 0.915 0.617 CB 1.544 48 residues pruned to eliminate duplicates Z: 34 49.409 2.188 1.177 0.748 0.939 0.606 CB 1.539 34 residues pruned to eliminate duplicates Z: 41 46.282 2.183 0.989 0.688 1.000 0.500 CB 1.419 41 residues pruned to eliminate duplicates Z: 53 46.369 2.127 1.014 0.672 0.923 0.558 CB 1.387 53 residues pruned to eliminate duplicates Z: 36 48.638 2.229 1.215 0.757 0.943 0.629 CB 1.405 36 residues pruned to eliminate duplicates Z: 53 38.038 2.077 0.885 0.622 0.923 0.538 CB 1.301 53 residues pruned to eliminate duplicates Z: 42 44.058 2.160 1.011 0.675 0.976 0.561 CB 1.382 42 residues pruned to eliminate duplicates Z: 41 45.698 2.168 1.070 0.689 0.975 0.600 CB 1.388 41 residues pruned to eliminate duplicates Z: 31 50.558 2.263 1.158 0.828 0.933 0.667 CB 1.524 31 residues pruned to eliminate duplicates Z: 43 44.315 2.134 1.049 0.658 0.976 0.548 CB 1.383 43 residues pruned to eliminate duplicates Z: 34 45.782 2.159 1.078 0.740 0.939 0.606 CB 1.525 34 residues pruned to eliminate duplicates Z: 48 45.979 2.137 0.972 0.686 0.915 0.532 CB 1.467 48 residues pruned to eliminate duplicates Z: 54 45.972 2.108 1.036 0.637 0.925 0.679 CB 1.400 54 residues pruned to eliminate duplicates Z: 49 47.529 2.128 1.061 0.684 0.958 0.625 CB 1.379 49 residues pruned to eliminate duplicates Z: 46 46.584 2.085 0.996 0.685 0.933 0.689 CB 1.508 46 residues pruned to eliminate duplicates Z: 48 47.860 2.149 1.108 0.689 0.915 0.723 CB 1.417 48 residues pruned to eliminate duplicates Z: 69 53.054 2.150 0.897 0.602 0.941 0.662 CB 1.520 65 residues pruned to eliminate duplicates Z: 6 2.502 1.567 0.200 0.320 0.800 0.600 CA 0.907 6 residues pruned to eliminate duplicates Z: 58 36.411 2.101 0.602 0.510 0.842 0.474 CB 1.684 58 residues pruned to eliminate duplicates Z: 52 50.034 2.124 1.066 0.693 0.961 0.569 CB 1.393 52 residues pruned to eliminate duplicates Z: 45 51.705 2.153 1.016 0.716 0.977 0.750 CB 1.511 45 residues pruned to eliminate duplicates Z: 57 51.365 2.087 0.973 0.673 0.946 0.643 CB 1.501 57 residues pruned to eliminate duplicates Z: 10 10.983 1.965 0.292 0.551 0.889 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 17 11.702 1.891 0.517 0.358 0.812 0.375 CB 1.463 17 residues pruned to eliminate duplicates Z: 68 42.004 2.100 0.827 0.590 0.866 0.552 CB 1.418 68 residues pruned to eliminate duplicates Z: 60 44.238 2.117 0.933 0.609 0.898 0.525 CB 1.412 60 residues pruned to eliminate duplicates Z: 61 46.129 2.156 0.944 0.609 0.883 0.583 CB 1.450 61 residues pruned to eliminate duplicates Z: 33 12.073 1.856 0.342 0.395 0.812 0.531 CB 1.178 33 residues pruned to eliminate duplicates Z: 56 48.318 2.117 0.960 0.624 0.945 0.582 CB 1.479 56 residues pruned to eliminate duplicates Z: 57 32.855 2.109 0.473 0.513 0.875 0.536 CB 1.595 57 residues pruned to eliminate duplicates Z: 12 15.988 2.091 0.610 0.528 0.909 0.636 CB 1.532 12 residues pruned to eliminate duplicates Z: 46 35.478 2.203 0.546 0.586 0.844 0.578 CB 1.694 46 residues pruned to eliminate duplicates Z: 14 17.346 2.035 0.744 0.576 0.846 0.615 CB 1.489 14 residues pruned to eliminate duplicates Z: 12 17.891 2.084 0.761 0.617 0.818 0.636 CB 1.608 12 residues pruned to eliminate duplicates Z: 46 39.512 2.206 0.654 0.593 0.889 0.511 CB 1.661 46 residues pruned to eliminate duplicates Z: 38 28.792 2.187 0.650 0.500 0.811 0.486 CB 1.618 26 residues pruned to eliminate duplicates Z: 6 4.880 1.871 0.661 0.432 0.800 0.800 CB 0.942 6 residues pruned to eliminate duplicates Z: 25 23.399 2.230 0.619 0.503 0.833 0.500 CB 1.583 25 residues pruned to eliminate duplicates Z: 44 28.606 2.076 0.759 0.545 0.814 0.488 CB 1.404 44 residues pruned to eliminate duplicates Z: 34 36.188 2.229 0.703 0.568 0.909 0.515 CA 1.709 34 residues pruned to eliminate duplicates Z: 35 32.550 2.268 0.475 0.569 0.882 0.471 CB 1.769 35 residues pruned to eliminate duplicates Z: 33 35.499 2.224 0.617 0.592 0.906 0.594 CB 1.764 33 residues pruned to eliminate duplicates Z: 39 32.203 2.158 0.643 0.537 0.868 0.421 CB 1.636 39 residues pruned to eliminate duplicates Z: 35 28.823 2.168 0.500 0.574 0.853 0.618 CB 1.658 35 residues pruned to eliminate duplicates Z: 35 35.653 2.190 0.598 0.639 0.882 0.618 CB 1.738 35 residues pruned to eliminate duplicates Z: 37 36.192 2.231 0.702 0.590 0.861 0.556 CB 1.694 37 residues pruned to eliminate duplicates Z: 33 38.508 2.235 0.728 0.598 0.906 0.625 CB 1.771 33 residues pruned to eliminate duplicates Z: 33 36.766 2.261 0.650 0.597 0.906 0.531 CB 1.753 33 residues pruned to eliminate duplicates Z: 61 38.469 2.156 0.824 0.495 0.867 0.617 CB 1.465 61 residues pruned to eliminate duplicates Z: 33 37.292 2.251 0.632 0.612 0.906 0.656 CB 1.780 33 residues pruned to eliminate duplicates Z: 26 27.150 2.133 0.541 0.658 0.880 0.560 CA 1.621 26 residues pruned to eliminate duplicates Z: 34 30.842 2.196 0.475 0.606 0.879 0.545 CB 1.706 34 residues pruned to eliminate duplicates Z: 24 19.657 2.180 0.180 0.587 0.870 0.652 CB 1.685 24 residues pruned to eliminate duplicates Z: 22 31.795 2.238 0.596 0.669 0.952 0.524 CB 1.745 22 residues pruned to eliminate duplicates Z: 23 22.320 2.219 0.360 0.614 0.818 0.636 CB 1.729 23 residues pruned to eliminate duplicates Z: 37 28.973 2.118 0.574 0.556 0.889 0.528 CB 1.543 37 residues pruned to eliminate duplicates Z: 14 13.824 2.146 0.498 0.473 0.923 0.385 CB 1.327 14 residues pruned to eliminate duplicates Z: 17 11.830 2.037 0.537 0.403 0.750 0.312 CB 1.395 17 residues pruned to eliminate duplicates Z: 23 26.748 2.202 0.409 0.652 0.909 0.682 CB 1.755 23 residues pruned to eliminate duplicates Z: 47 38.960 2.116 0.776 0.588 0.870 0.587 CB 1.616 47 residues pruned to eliminate duplicates Z: 23 30.687 2.232 0.643 0.622 0.909 0.409 CA 1.749 23 residues pruned to eliminate duplicates Z: 16 19.452 2.093 0.603 0.687 0.800 0.533 CA 1.576 16 residues pruned to eliminate duplicates Z: 24 26.562 2.208 0.559 0.592 0.870 0.478 CB 1.695 24 residues pruned to eliminate duplicates Z: 17 17.567 2.079 0.512 0.637 0.812 0.688 CA 1.512 17 residues pruned to eliminate duplicates Z: 32 26.150 2.040 0.739 0.531 0.806 0.484 CB 1.592 32 residues pruned to eliminate duplicates Z: 20 20.168 2.059 0.534 0.616 0.842 0.526 CA 1.559 20 residues pruned to eliminate duplicates Z: 23 25.506 2.239 0.432 0.651 0.864 0.591 CB 1.706 23 residues pruned to eliminate duplicates Z: 15 25.293 2.252 0.776 0.657 0.857 0.500 CA 1.705 15 residues pruned to eliminate duplicates Z: 23 27.863 2.212 0.609 0.612 0.909 0.545 CB 1.650 23 residues pruned to eliminate duplicates Z: 24 29.808 2.124 0.558 0.676 0.957 0.522 CB 1.669 24 residues pruned to eliminate duplicates Z: 24 26.853 2.183 0.588 0.665 0.826 0.522 CB 1.678 24 residues pruned to eliminate duplicates Z: 49 53.971 2.257 0.933 0.704 0.938 0.750 CB 1.583 49 residues pruned to eliminate duplicates Z: 36 41.579 2.173 0.936 0.743 0.914 0.686 CB 1.471 36 residues pruned to eliminate duplicates Z: 51 51.858 2.222 0.978 0.683 0.900 0.720 CB 1.567 51 residues pruned to eliminate duplicates Z: 53 48.705 2.186 0.941 0.652 0.923 0.769 CB 1.496 53 residues pruned to eliminate duplicates Z: 53 57.073 2.199 1.007 0.696 0.923 0.788 CB 1.624 61 residues pruned to eliminate duplicates Z: 29 43.876 2.102 1.039 0.823 1.000 0.714 CB 1.463 29 residues pruned to eliminate duplicates Z: 53 48.251 2.200 0.904 0.630 0.904 0.615 CB 1.565 53 residues pruned to eliminate duplicates Z: 58 48.651 2.154 0.963 0.647 0.895 0.754 CB 1.485 58 residues pruned to eliminate duplicates Z: 77 51.976 2.170 0.933 0.590 0.868 0.658 CB 1.501 77 residues pruned to eliminate duplicates Z: 51 54.231 2.221 1.127 0.689 0.900 0.720 CB 1.518 51 residues pruned to eliminate duplicates Z: 35 51.773 2.234 1.098 0.784 0.941 0.794 CB 1.568 35 residues pruned to eliminate duplicates Z: 58 51.858 2.218 0.971 0.640 0.912 0.719 CB 1.511 58 residues pruned to eliminate duplicates Z: 37 52.187 2.191 1.089 0.745 0.972 0.667 CB 1.570 37 residues pruned to eliminate duplicates Z: 55 53.778 2.184 1.045 0.644 0.907 0.759 CB 1.578 55 residues pruned to eliminate duplicates Z: 71 51.998 2.191 0.973 0.599 0.857 0.643 CB 1.527 71 residues pruned to eliminate duplicates Z: 36 51.794 2.241 1.019 0.753 0.971 0.629 CB 1.589 36 residues pruned to eliminate duplicates Z: 50 52.983 2.243 1.053 0.673 0.898 0.735 CB 1.560 50 residues pruned to eliminate duplicates Z: 32 54.876 2.225 1.116 0.831 0.968 0.645 CB 1.625 32 residues pruned to eliminate duplicates Z: 35 48.841 2.212 1.035 0.796 0.971 0.853 CB 1.480 35 residues pruned to eliminate duplicates Z: 61 50.866 2.201 1.036 0.644 0.867 0.633 CB 1.478 61 residues pruned to eliminate duplicates Z: 39 50.862 2.213 1.004 0.700 0.947 0.711 CB 1.637 39 residues pruned to eliminate duplicates Z: 69 53.490 2.186 0.890 0.610 0.912 0.632 CB 1.551 69 residues pruned to eliminate duplicates Z: 40 55.120 2.202 1.099 0.691 0.974 0.667 CB 1.645 40 residues pruned to eliminate duplicates Z: 56 55.290 2.193 0.990 0.627 0.909 0.618 CB 1.667 56 residues pruned to eliminate duplicates Z: 59 49.359 2.136 1.000 0.606 0.862 0.621 CB 1.591 59 residues pruned to eliminate duplicates Z: 57 51.739 2.155 1.056 0.625 0.929 0.589 CB 1.494 57 residues pruned to eliminate duplicates Z: 52 54.972 2.209 1.066 0.684 0.902 0.706 CB 1.580 52 residues pruned to eliminate duplicates Z: 59 51.534 2.237 1.025 0.635 0.845 0.655 CB 1.558 59 residues pruned to eliminate duplicates Z: 50 55.358 2.230 1.095 0.676 0.918 0.673 CB 1.568 50 residues pruned to eliminate duplicates Z: 59 50.438 2.239 0.911 0.636 0.879 0.672 CB 1.550 59 residues pruned to eliminate duplicates Z: 53 49.993 2.186 1.093 0.645 0.865 0.654 CB 1.529 53 residues pruned to eliminate duplicates Z: 70 58.064 2.214 1.037 0.643 0.884 0.667 CB 1.535 70 residues pruned to eliminate duplicates Z: 60 52.334 2.209 1.075 0.638 0.847 0.610 CB 1.541 60 residues pruned to eliminate duplicates Z: 58 51.236 2.153 0.938 0.626 0.947 0.632 CB 1.525 58 residues pruned to eliminate duplicates Z: 49 62.445 2.247 1.168 0.725 0.917 0.688 CB 1.648 49 residues pruned to eliminate duplicates Z: 17 19.260 2.066 1.131 0.554 0.812 0.500 CB 1.278 17 residues pruned to eliminate duplicates Z: 17 17.735 2.124 0.749 0.467 0.812 0.562 CB 1.519 17 residues pruned to eliminate duplicates Z: 53 55.407 2.182 1.105 0.660 0.885 0.673 CB 1.629 53 residues pruned to eliminate duplicates Z: 70 55.388 2.208 0.904 0.623 0.899 0.580 CB 1.572 70 residues pruned to eliminate duplicates Z: 51 47.201 2.179 1.110 0.658 0.880 0.460 CB 1.424 51 residues pruned to eliminate duplicates Z: 50 55.160 2.236 1.102 0.683 0.898 0.714 CB 1.578 50 residues pruned to eliminate duplicates Z: 17 10.403 1.762 0.435 0.314 0.875 0.438 N 1.444 17 residues pruned to eliminate duplicates Z: 52 54.329 2.185 1.029 0.674 0.941 0.569 CB 1.552 52 residues pruned to eliminate duplicates Z: 70 57.059 2.229 1.045 0.616 0.855 0.580 CB 1.579 70 residues pruned to eliminate duplicates Z: 53 55.182 2.219 1.021 0.685 0.923 0.692 CB 1.559 53 residues pruned to eliminate duplicates Z: 52 52.873 2.228 0.999 0.666 0.902 0.706 CB 1.580 52 residues pruned to eliminate duplicates Z: 8 5.020 1.908 0.371 0.104 0.714 0.143 N 1.682 8 residues pruned to eliminate duplicates Z: 54 46.715 2.187 0.967 0.648 0.868 0.604 CB 1.497 54 residues pruned to eliminate duplicates Z: 24 25.142 2.089 1.109 0.493 0.826 0.565 CB 1.450 24 residues pruned to eliminate duplicates Z: 11 20.548 2.183 0.888 0.678 0.800 0.700 CB 1.674 11 residues pruned to eliminate duplicates Z: 12 19.384 2.124 0.995 0.581 0.818 0.636 CB 1.560 12 residues pruned to eliminate duplicates Z: 96 61.218 2.186 0.937 0.614 0.884 0.589 CB 1.506 70 residues pruned to eliminate duplicates Z: 6 4.978 2.080 0.527 0.464 0.600 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 24 22.006 2.059 0.821 0.552 0.826 0.522 CB 1.409 24 residues pruned to eliminate duplicates Z: 22 16.380 2.091 0.679 0.421 0.762 0.476 CB 1.452 22 residues pruned to eliminate duplicates Z: 41 32.121 2.140 0.650 0.585 0.900 0.475 CB 1.473 41 residues pruned to eliminate duplicates Z: 74 52.982 2.171 1.063 0.594 0.863 0.479 CB 1.467 74 residues pruned to eliminate duplicates Z: 24 15.599 1.891 0.818 0.362 0.913 0.261 CB 1.202 24 residues pruned to eliminate duplicates Z: 40 32.728 2.182 0.683 0.593 0.923 0.513 CB 1.415 40 residues pruned to eliminate duplicates Z: 17 15.422 1.986 0.857 0.434 0.875 0.312 CB 1.279 17 residues pruned to eliminate duplicates Z: 17 11.307 1.999 0.649 0.468 0.750 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 24 22.549 2.138 0.685 0.498 0.826 0.522 CB 1.582 24 residues pruned to eliminate duplicates Z: 16 15.263 2.157 0.842 0.464 0.800 0.333 CB 1.287 16 residues pruned to eliminate duplicates Z: 40 28.562 2.097 0.653 0.548 0.923 0.462 CB 1.364 40 residues pruned to eliminate duplicates Z: 24 25.046 2.160 0.966 0.517 0.826 0.609 CB 1.464 24 residues pruned to eliminate duplicates Z: 24 22.501 2.122 1.019 0.517 0.783 0.522 CB 1.376 24 residues pruned to eliminate duplicates Z: 81 51.575 2.175 0.932 0.552 0.863 0.475 CB 1.512 81 residues pruned to eliminate duplicates Z: 29 23.929 2.049 0.798 0.580 0.857 0.393 CB 1.326 29 residues pruned to eliminate duplicates Z: 25 26.738 2.134 0.658 0.665 0.875 0.458 CB 1.514 25 residues pruned to eliminate duplicates Z: 24 25.242 2.160 0.631 0.640 0.870 0.478 CB 1.508 26 residues pruned to eliminate duplicates Z: 17 29.094 2.069 0.806 0.750 1.000 0.688 CA 1.557 16 residues pruned to eliminate duplicates Z: 17 22.353 1.975 0.595 0.748 1.000 0.688 CA 1.422 17 residues pruned to eliminate duplicates Z: 23 28.929 2.190 0.535 0.684 1.000 0.500 CB 1.550 23 residues pruned to eliminate duplicates Z: 16 21.076 1.927 0.689 0.810 1.000 0.733 CA 1.276 16 residues pruned to eliminate duplicates Z: 26 23.913 2.087 0.624 0.630 0.920 0.560 CB 1.356 26 residues pruned to eliminate duplicates Z: 28 23.635 2.063 0.617 0.613 0.926 0.481 CB 1.324 28 residues pruned to eliminate duplicates Z: 26 27.958 2.112 0.898 0.631 0.880 0.480 CB 1.401 26 residues pruned to eliminate duplicates Z: 12 12.231 1.922 0.422 0.792 0.909 0.727 CB 1.148 12 residues pruned to eliminate duplicates Z: 26 29.448 2.139 0.742 0.639 0.960 0.600 CB 1.446 26 residues pruned to eliminate duplicates Z: 15 21.609 2.000 0.811 0.798 0.929 0.714 CA 1.323 15 residues pruned to eliminate duplicates Z: 27 21.793 2.055 0.687 0.577 0.846 0.423 CB 1.353 27 residues pruned to eliminate duplicates Z: 25 29.948 2.145 0.820 0.648 0.958 0.583 CB 1.423 26 residues pruned to eliminate duplicates Z: 13 20.908 1.906 1.033 0.850 0.917 0.583 CA 1.258 12 residues pruned to eliminate duplicates Z: 16 21.414 1.924 0.825 0.820 1.000 0.600 CA 1.193 16 residues pruned to eliminate duplicates 423 residues left after pruning, divided into chains as follows: A: 13 B: 13 C: 111 D: 66 E: 30 F: 79 G: 16 H: 95 CC for partial structure against native data = 40.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.484, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.661, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.689, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2494 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 590 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 57.310 2.213 1.198 0.925 1.000 0.800 CA 1.653 B: 18 13.524 1.967 0.786 0.437 0.765 0.471 CB 1.304 C: 18 19.603 2.048 0.895 0.438 0.882 0.529 CB 1.480 18 residues pruned to eliminate duplicates D: 45 38.826 2.181 0.761 0.574 0.841 0.523 CB 1.687 E: 28 49.831 2.110 1.394 0.905 0.926 0.741 CA 1.460 27 residues pruned to eliminate duplicates F: 12 26.769 2.304 0.686 0.824 0.909 0.909 CB 1.727 G: 18 24.740 2.097 0.938 0.588 0.882 0.588 CB 1.538 11 residues pruned to eliminate duplicates H: 48 35.993 2.097 0.694 0.581 0.894 0.489 CB 1.529 47 residues pruned to eliminate duplicates I: 19 20.646 2.061 1.079 0.429 0.778 0.556 CA 1.571 J: 34 33.520 2.223 0.579 0.589 0.879 0.545 CB 1.736 34 residues pruned to eliminate duplicates K: 46 40.629 2.151 0.760 0.606 0.911 0.600 CB 1.587 46 residues pruned to eliminate duplicates L: 23 18.438 2.050 0.866 0.394 0.773 0.409 CB 1.488 23 residues pruned to eliminate duplicates M: 13 27.721 2.277 0.526 0.907 1.000 0.833 CB 1.637 13 residues pruned to eliminate duplicates N: 70 58.769 2.219 1.042 0.578 0.884 0.580 CB 1.638 57 residues pruned to eliminate duplicates O: 73 64.471 2.238 1.137 0.604 0.875 0.597 CB 1.644 66 residues pruned to eliminate duplicates P: 25 25.021 2.136 1.113 0.420 0.875 0.625 CB 1.406 27 residues pruned to eliminate duplicates Q: 53 52.585 2.201 1.036 0.663 0.923 0.538 CB 1.516 R: 14 21.630 2.219 0.642 0.832 0.846 0.769 CB 1.461 12 residues pruned to eliminate duplicates S: 27 49.594 2.226 0.971 0.896 1.000 0.769 CB 1.588 T: 13 28.900 2.269 0.782 0.843 0.917 0.833 CB 1.676 14 residues pruned to eliminate duplicates U: 14 24.845 2.230 0.495 0.926 1.000 0.846 CB 1.449 14 residues pruned to eliminate duplicates V: 53 40.592 2.065 0.894 0.643 0.923 0.635 CB 1.364 5 residues pruned to eliminate duplicates W: 31 31.046 2.224 0.790 0.567 0.833 0.500 CB 1.601 X: 26 21.236 2.144 0.587 0.425 0.840 0.520 CB 1.607 26 residues pruned to eliminate duplicates Y: 46 37.015 2.140 0.817 0.597 0.800 0.600 CB 1.617 46 residues pruned to eliminate duplicates Z: 21 26.956 2.183 1.307 0.595 0.800 0.600 CB 1.366 5 residues pruned to eliminate duplicates Z: 14 18.165 2.140 0.298 0.872 0.923 0.846 CB 1.433 14 residues pruned to eliminate duplicates Z: 42 36.539 2.105 0.753 0.720 0.951 0.683 CB 1.332 42 residues pruned to eliminate duplicates Z: 65 64.770 2.218 1.136 0.626 0.906 0.594 CB 1.675 65 residues pruned to eliminate duplicates Z: 25 26.086 2.043 0.754 0.549 0.875 0.500 CB 1.618 25 residues pruned to eliminate duplicates Z: 26 60.596 2.216 1.364 0.909 1.000 0.760 CB 1.642 26 residues pruned to eliminate duplicates Z: 26 56.948 2.316 1.166 0.881 1.000 0.680 CA 1.644 27 residues pruned to eliminate duplicates Z: 26 57.558 2.240 1.211 0.928 1.000 0.720 CB 1.628 26 residues pruned to eliminate duplicates Z: 15 19.162 1.945 0.659 0.813 0.857 0.786 CA 1.410 14 residues pruned to eliminate duplicates Z: 77 52.383 2.196 0.989 0.508 0.829 0.474 CB 1.646 77 residues pruned to eliminate duplicates Z: 27 49.243 2.148 1.187 0.912 0.962 0.846 CA 1.514 27 residues pruned to eliminate duplicates Z: 14 27.505 2.032 0.550 0.932 1.000 0.846 CA 1.692 14 residues pruned to eliminate duplicates Z: 25 54.968 2.219 1.358 0.909 0.917 0.625 CB 1.660 25 residues pruned to eliminate duplicates Z: 24 21.079 2.011 0.839 0.540 0.826 0.609 CB 1.383 24 residues pruned to eliminate duplicates Z: 10 13.024 2.200 0.538 0.568 1.000 0.444 CB 1.202 Z: 52 56.658 2.232 1.181 0.657 0.863 0.490 CB 1.632 52 residues pruned to eliminate duplicates Z: 63 61.062 2.286 1.069 0.658 0.919 0.629 CB 1.540 26 residues pruned to eliminate duplicates Z: 11 8.191 1.915 0.973 0.239 0.700 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 27 55.592 2.168 1.252 0.932 1.000 0.808 CA 1.559 27 residues pruned to eliminate duplicates Z: 26 39.555 2.116 0.726 0.941 1.000 0.880 CA 1.503 26 residues pruned to eliminate duplicates Z: 13 19.582 1.948 0.345 0.905 1.000 0.833 CA 1.536 12 residues pruned to eliminate duplicates Z: 26 42.903 2.172 0.790 0.932 1.000 0.880 CA 1.542 26 residues pruned to eliminate duplicates Z: 77 69.585 2.276 1.104 0.580 0.921 0.605 CB 1.675 77 residues pruned to eliminate duplicates Z: 28 51.503 2.249 1.144 0.871 0.963 0.481 CA 1.557 28 residues pruned to eliminate duplicates Z: 46 41.800 2.205 0.760 0.600 0.889 0.622 CB 1.641 48 residues pruned to eliminate duplicates Z: 12 15.343 2.066 0.583 0.631 0.909 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 11 12.119 1.906 0.659 0.455 1.000 0.600 CB 1.270 7 residues pruned to eliminate duplicates Z: 58 56.612 2.215 1.093 0.626 0.877 0.649 CB 1.638 58 residues pruned to eliminate duplicates Z: 66 51.539 2.155 1.111 0.547 0.862 0.492 CB 1.558 66 residues pruned to eliminate duplicates Z: 74 58.065 2.224 1.136 0.575 0.890 0.534 CB 1.495 74 residues pruned to eliminate duplicates Z: 71 72.166 2.289 1.307 0.633 0.886 0.571 CB 1.629 71 residues pruned to eliminate duplicates Z: 27 57.577 2.151 1.328 0.926 1.000 0.769 CA 1.581 27 residues pruned to eliminate duplicates Z: 11 13.968 1.966 0.682 0.568 0.800 0.600 CA 1.563 11 residues pruned to eliminate duplicates Z: 26 29.088 2.081 0.802 0.631 0.920 0.400 CB 1.492 Z: 27 54.804 2.260 1.092 0.900 1.000 0.769 CA 1.624 27 residues pruned to eliminate duplicates Z: 56 63.390 2.263 1.092 0.650 0.927 0.582 CB 1.693 56 residues pruned to eliminate duplicates Z: 48 31.833 2.137 0.752 0.512 0.830 0.532 CB 1.477 47 residues pruned to eliminate duplicates Z: 32 30.464 2.102 0.845 0.594 0.935 0.548 CB 1.378 32 residues pruned to eliminate duplicates Z: 25 42.846 2.287 0.906 0.879 0.958 0.750 CA 1.518 25 residues pruned to eliminate duplicates Z: 54 51.544 2.264 1.041 0.651 0.925 0.660 CB 1.439 54 residues pruned to eliminate duplicates Z: 82 64.902 2.240 1.090 0.601 0.889 0.580 CB 1.574 82 residues pruned to eliminate duplicates Z: 27 57.368 2.305 1.070 0.901 1.000 0.615 CA 1.683 27 residues pruned to eliminate duplicates Z: 29 47.567 2.164 0.994 0.880 1.000 0.714 CA 1.509 29 residues pruned to eliminate duplicates Z: 26 54.992 2.303 1.149 0.923 1.000 0.760 CB 1.562 26 residues pruned to eliminate duplicates Z: 81 70.593 2.245 1.189 0.615 0.900 0.562 CB 1.600 81 residues pruned to eliminate duplicates Z: 41 36.881 2.173 0.882 0.568 0.975 0.550 CB 1.370 26 residues pruned to eliminate duplicates Z: 16 8.424 1.857 0.782 0.259 0.800 0.467 CB 1.083 16 residues pruned to eliminate duplicates Z: 47 34.887 2.137 0.954 0.534 0.826 0.457 CB 1.442 48 residues pruned to eliminate duplicates Z: 10 15.421 2.139 1.303 0.599 0.778 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 79 66.222 2.251 1.224 0.581 0.897 0.513 CB 1.544 79 residues pruned to eliminate duplicates Z: 26 22.824 2.113 0.790 0.522 0.800 0.560 CB 1.476 19 residues pruned to eliminate duplicates Z: 11 26.469 2.409 0.518 0.919 1.000 1.000 CB 1.613 11 residues pruned to eliminate duplicates Z: 63 57.296 2.205 1.215 0.592 0.871 0.532 CB 1.566 12 residues pruned to eliminate duplicates Z: 27 30.078 2.067 0.637 0.868 0.923 0.808 CA 1.380 27 residues pruned to eliminate duplicates Z: 34 61.450 2.319 1.400 0.733 0.879 0.727 CB 1.774 34 residues pruned to eliminate duplicates Z: 6 8.575 1.639 0.534 0.823 1.000 0.800 CA 1.154 6 residues pruned to eliminate duplicates Z: 73 60.139 2.176 1.096 0.592 0.889 0.653 CB 1.601 73 residues pruned to eliminate duplicates Z: 14 21.712 1.819 0.584 0.913 1.000 0.923 CB 1.479 12 residues pruned to eliminate duplicates Z: 68 59.729 2.223 1.097 0.607 0.925 0.716 CB 1.528 68 residues pruned to eliminate duplicates Z: 52 51.469 2.178 0.972 0.663 0.941 0.686 CB 1.534 52 residues pruned to eliminate duplicates Z: 59 41.011 2.096 0.722 0.639 0.931 0.621 CB 1.407 59 residues pruned to eliminate duplicates Z: 24 61.574 2.233 1.402 0.943 1.000 0.783 CB 1.659 24 residues pruned to eliminate duplicates Z: 27 54.535 2.256 1.177 0.883 0.962 0.654 CA 1.637 27 residues pruned to eliminate duplicates Z: 49 44.317 2.129 0.927 0.678 0.917 0.688 CB 1.444 50 residues pruned to eliminate duplicates Z: 56 70.657 2.300 1.297 0.637 0.927 0.582 CB 1.711 56 residues pruned to eliminate duplicates Z: 87 60.040 2.178 1.083 0.533 0.860 0.535 CB 1.605 87 residues pruned to eliminate duplicates Z: 9 8.558 1.965 0.514 0.317 0.750 0.500 CA 1.660 9 residues pruned to eliminate duplicates Z: 11 9.968 2.008 0.553 0.411 0.800 0.400 CA 1.387 9 residues pruned to eliminate duplicates Z: 11 33.250 2.449 0.803 0.931 1.000 0.500 CB 1.665 12 residues pruned to eliminate duplicates Z: 14 30.286 2.239 0.795 0.905 1.000 0.692 CB 1.487 13 residues pruned to eliminate duplicates Z: 10 14.789 2.097 0.855 0.594 0.889 0.667 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 22.395 1.989 0.695 0.898 1.000 0.800 CA 1.502 11 residues pruned to eliminate duplicates Z: 26 40.758 2.124 0.812 0.903 1.000 0.840 CB 1.509 26 residues pruned to eliminate duplicates Z: 59 56.674 2.222 1.040 0.681 0.879 0.621 CB 1.581 65 residues pruned to eliminate duplicates Z: 65 60.816 2.248 1.138 0.656 0.938 0.719 CB 1.459 65 residues pruned to eliminate duplicates Z: 107 61.412 2.149 1.030 0.573 0.830 0.623 CB 1.535 90 residues pruned to eliminate duplicates Z: 15 10.633 1.975 1.108 0.433 0.714 0.357 CB 1.024 15 residues pruned to eliminate duplicates Z: 67 52.740 2.191 1.012 0.583 0.894 0.591 CB 1.521 67 residues pruned to eliminate duplicates Z: 26 45.615 2.128 1.034 0.926 1.000 0.760 CB 1.477 26 residues pruned to eliminate duplicates Z: 11 6.103 1.745 0.440 0.348 0.600 0.300 N 1.508 11 residues pruned to eliminate duplicates Z: 10 14.121 1.982 1.111 0.595 0.889 0.667 CB 1.156 10 residues pruned to eliminate duplicates Z: 26 51.699 2.278 1.070 0.912 1.000 0.840 CA 1.552 26 residues pruned to eliminate duplicates Z: 29 48.568 2.209 0.951 0.882 1.000 0.714 CA 1.541 29 residues pruned to eliminate duplicates Z: 12 19.456 2.089 0.836 0.591 0.909 0.636 CB 1.543 12 residues pruned to eliminate duplicates Z: 25 25.906 2.145 0.747 0.626 0.875 0.417 CB 1.432 25 residues pruned to eliminate duplicates Z: 15 21.625 1.904 0.648 0.879 0.857 0.857 CA 1.558 12 residues pruned to eliminate duplicates Z: 16 17.959 1.920 0.469 0.852 0.933 0.867 CA 1.303 16 residues pruned to eliminate duplicates Z: 26 42.941 2.299 0.888 0.871 0.920 0.800 CA 1.569 26 residues pruned to eliminate duplicates Z: 54 50.526 2.147 1.072 0.634 0.925 0.585 CB 1.488 54 residues pruned to eliminate duplicates Z: 15 9.063 1.864 0.455 0.470 0.786 0.429 CB 1.173 15 residues pruned to eliminate duplicates Z: 11 16.973 2.061 0.662 0.631 0.800 0.700 CB 1.732 11 residues pruned to eliminate duplicates Z: 22 26.350 2.298 0.596 0.708 0.905 0.810 CB 1.434 23 residues pruned to eliminate duplicates Z: 27 56.539 2.175 1.309 0.919 1.000 0.769 CA 1.557 27 residues pruned to eliminate duplicates Z: 33 25.640 2.123 0.721 0.538 0.812 0.531 CB 1.472 33 residues pruned to eliminate duplicates Z: 82 63.389 2.259 1.070 0.562 0.864 0.457 CB 1.642 82 residues pruned to eliminate duplicates Z: 27 44.256 2.136 0.906 0.913 1.000 0.808 CA 1.509 27 residues pruned to eliminate duplicates Z: 71 55.451 2.198 0.994 0.627 0.900 0.614 CB 1.491 71 residues pruned to eliminate duplicates Z: 26 41.463 2.134 0.854 0.921 1.000 0.800 CB 1.475 26 residues pruned to eliminate duplicates Z: 49 53.567 2.304 1.000 0.696 0.896 0.500 CB 1.566 49 residues pruned to eliminate duplicates Z: 47 35.763 2.200 0.851 0.565 0.804 0.500 CB 1.512 47 residues pruned to eliminate duplicates Z: 16 17.931 1.896 0.525 0.848 1.000 0.933 CA 1.188 16 residues pruned to eliminate duplicates Z: 53 47.857 2.108 0.907 0.683 0.962 0.750 CB 1.451 48 residues pruned to eliminate duplicates Z: 26 57.342 2.221 1.192 0.922 1.000 0.760 CB 1.656 26 residues pruned to eliminate duplicates Z: 51 54.154 2.291 1.203 0.627 0.900 0.520 CB 1.496 51 residues pruned to eliminate duplicates Z: 24 52.058 2.221 1.087 0.955 1.000 0.783 CB 1.610 24 residues pruned to eliminate duplicates Z: 12 18.507 2.106 0.891 0.603 0.818 0.545 CB 1.553 12 residues pruned to eliminate duplicates Z: 59 47.342 2.084 0.932 0.638 0.914 0.603 CB 1.484 59 residues pruned to eliminate duplicates Z: 14 26.666 2.225 1.091 0.579 0.846 0.692 CB 1.740 14 residues pruned to eliminate duplicates Z: 23 19.489 2.072 0.539 0.515 0.818 0.455 CB 1.570 23 residues pruned to eliminate duplicates Z: 14 21.384 2.199 0.892 0.615 0.846 0.538 CB 1.511 14 residues pruned to eliminate duplicates Z: 13 19.561 1.908 0.606 0.900 1.000 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 19 16.726 2.011 0.747 0.493 0.833 0.556 CB 1.357 19 residues pruned to eliminate duplicates Z: 25 39.081 2.102 0.739 0.935 1.000 0.958 CB 1.521 25 residues pruned to eliminate duplicates Z: 11 5.939 1.678 0.246 0.370 0.900 0.700 CB 1.148 Z: 74 45.424 2.164 0.870 0.573 0.863 0.534 CB 1.418 74 residues pruned to eliminate duplicates Z: 12 9.062 1.927 0.406 0.421 0.818 0.455 CB 1.339 Z: 12 16.077 1.911 0.282 0.906 1.000 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 99 55.212 2.093 0.873 0.601 0.898 0.612 CB 1.439 99 residues pruned to eliminate duplicates Z: 25 42.206 2.164 0.892 0.930 1.000 0.875 CB 1.472 25 residues pruned to eliminate duplicates Z: 25 55.620 2.357 1.108 0.909 0.958 0.708 CB 1.693 25 residues pruned to eliminate duplicates Z: 27 47.092 2.134 1.059 0.901 1.000 0.654 CA 1.500 27 residues pruned to eliminate duplicates Z: 71 53.607 2.193 0.970 0.630 0.886 0.614 CB 1.482 71 residues pruned to eliminate duplicates Z: 26 52.263 2.168 1.031 0.941 1.000 0.680 CB 1.647 26 residues pruned to eliminate duplicates Z: 24 41.589 2.169 0.830 0.925 0.957 0.783 CA 1.602 24 residues pruned to eliminate duplicates Z: 22 29.611 2.208 0.617 0.670 0.905 0.524 CB 1.709 22 residues pruned to eliminate duplicates Z: 97 62.294 2.200 0.860 0.636 0.906 0.500 CB 1.510 97 residues pruned to eliminate duplicates Z: 11 13.617 1.955 0.979 0.454 0.800 0.500 CB 1.458 11 residues pruned to eliminate duplicates Z: 13 21.532 2.069 0.253 0.902 1.000 0.833 CA 1.710 13 residues pruned to eliminate duplicates Z: 13 20.294 1.918 0.521 0.912 1.000 0.583 CB 1.422 13 residues pruned to eliminate duplicates Z: 89 75.890 2.239 1.274 0.610 0.886 0.591 CB 1.615 90 residues pruned to eliminate duplicates Z: 13 35.639 2.289 0.974 0.908 1.000 0.917 CB 1.617 13 residues pruned to eliminate duplicates Z: 24 42.235 2.174 0.793 0.945 1.000 0.783 CB 1.564 24 residues pruned to eliminate duplicates Z: 27 41.531 2.141 0.957 0.915 0.962 0.846 CA 1.430 27 residues pruned to eliminate duplicates Z: 11 16.434 2.036 0.836 0.572 0.900 0.800 CB 1.441 15 residues pruned to eliminate duplicates Z: 69 51.115 2.184 0.963 0.581 0.897 0.603 CB 1.491 69 residues pruned to eliminate duplicates Z: 55 51.757 2.234 0.946 0.649 0.926 0.648 CB 1.523 55 residues pruned to eliminate duplicates Z: 10 12.060 1.960 0.621 0.399 0.889 0.333 CB 1.583 10 residues pruned to eliminate duplicates Z: 11 20.812 1.890 0.581 0.904 1.000 0.900 CA 1.569 11 residues pruned to eliminate duplicates Z: 25 53.027 2.361 1.054 0.910 0.958 0.833 CB 1.652 25 residues pruned to eliminate duplicates Z: 16 19.712 1.716 0.590 0.864 1.000 0.667 CA 1.367 16 residues pruned to eliminate duplicates Z: 26 39.370 2.106 0.804 0.905 1.000 0.920 CB 1.475 26 residues pruned to eliminate duplicates Z: 28 39.062 2.040 0.826 0.924 1.000 0.815 CA 1.417 28 residues pruned to eliminate duplicates 7 1.533 1.543 0.421 0.248 0.500 0.333 CB 0.763 ? Z: 16 5.865 1.687 0.504 0.350 0.733 0.333 CB 0.958 16 residues pruned to eliminate duplicates Z: 25 24.745 2.140 0.693 0.571 0.833 0.500 CB 1.562 25 residues pruned to eliminate duplicates Z: 27 58.331 2.141 1.438 0.923 0.962 0.500 CA 1.602 27 residues pruned to eliminate duplicates Z: 26 44.662 2.144 1.050 0.918 0.960 0.680 CB 1.493 26 residues pruned to eliminate duplicates Z: 11 12.185 1.806 0.853 0.456 0.800 0.500 CB 1.505 11 residues pruned to eliminate duplicates Z: 48 33.922 2.120 0.607 0.555 0.851 0.532 CB 1.618 48 residues pruned to eliminate duplicates Z: 26 50.592 2.320 0.971 0.888 1.000 0.720 CA 1.594 26 residues pruned to eliminate duplicates Z: 26 43.633 2.200 0.852 0.906 0.960 0.880 CA 1.587 26 residues pruned to eliminate duplicates Z: 47 56.883 2.238 1.006 0.740 0.935 0.739 CB 1.612 47 residues pruned to eliminate duplicates Z: 14 26.984 2.201 0.870 0.846 0.923 0.923 CB 1.463 14 residues pruned to eliminate duplicates Z: 26 42.211 2.121 0.904 0.918 1.000 0.880 CB 1.475 26 residues pruned to eliminate duplicates Z: 27 49.140 2.130 1.110 0.918 1.000 0.923 CA 1.513 27 residues pruned to eliminate duplicates Z: 25 43.379 2.343 0.789 0.866 0.958 0.792 CA 1.614 25 residues pruned to eliminate duplicates Z: 12 10.318 2.037 0.446 0.526 0.727 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 27 37.318 2.087 0.816 0.894 0.962 0.731 CA 1.440 27 residues pruned to eliminate duplicates Z: 25 49.671 2.197 0.953 0.923 1.000 0.792 CB 1.660 25 residues pruned to eliminate duplicates Z: 13 18.381 1.880 0.638 0.879 0.917 0.583 CB 1.363 13 residues pruned to eliminate duplicates Z: 26 44.346 2.119 0.956 0.916 1.000 0.840 CB 1.511 26 residues pruned to eliminate duplicates Z: 20 26.727 2.158 1.114 0.594 0.895 0.474 CB 1.373 20 residues pruned to eliminate duplicates Z: 11 7.168 1.886 0.389 0.453 0.800 0.400 CB 1.135 11 residues pruned to eliminate duplicates Z: 26 22.056 2.047 0.459 0.652 0.800 0.600 CB 1.603 26 residues pruned to eliminate duplicates Z: 27 27.691 2.086 0.733 0.631 0.885 0.462 CB 1.501 27 residues pruned to eliminate duplicates Z: 12 14.392 2.085 0.620 0.557 0.818 0.545 CB 1.486 12 residues pruned to eliminate duplicates Z: 24 22.741 2.166 0.573 0.620 0.783 0.522 CB 1.587 24 residues pruned to eliminate duplicates Z: 27 40.903 2.108 0.868 0.906 1.000 0.731 CA 1.449 27 residues pruned to eliminate duplicates Z: 27 22.752 2.078 0.682 0.630 0.846 0.538 CB 1.335 27 residues pruned to eliminate duplicates Z: 26 43.692 2.153 0.871 0.934 1.000 0.840 CA 1.513 26 residues pruned to eliminate duplicates Z: 19 11.437 1.999 0.447 0.428 0.889 0.500 CB 1.130 19 residues pruned to eliminate duplicates Z: 26 47.894 2.146 1.094 0.912 1.000 0.680 CB 1.509 26 residues pruned to eliminate duplicates Z: 24 27.129 1.999 0.839 0.668 0.913 0.565 CA 1.443 24 residues pruned to eliminate duplicates Z: 7 3.633 1.760 -0.431 0.659 1.000 1.000 CB 1.277 Z: 47 32.446 2.137 0.864 0.571 0.783 0.522 CB 1.433 47 residues pruned to eliminate duplicates Z: 64 69.596 2.253 1.220 0.638 0.921 0.683 CB 1.674 64 residues pruned to eliminate duplicates Z: 11 5.129 1.755 0.499 0.246 0.700 0.500 N 1.181 Z: 51 49.385 2.215 0.917 0.667 0.920 0.740 CB 1.532 51 residues pruned to eliminate duplicates Z: 7 4.216 1.809 -0.291 0.668 1.000 0.833 CB 1.148 Z: 17 17.413 2.052 0.831 0.464 0.938 0.500 CB 1.283 17 residues pruned to eliminate duplicates Z: 26 39.978 2.145 0.747 0.937 0.960 0.800 CA 1.547 26 residues pruned to eliminate duplicates Z: 10 13.613 1.797 0.657 0.676 0.889 0.778 CB 1.457 Z: 72 56.400 2.210 1.026 0.603 0.915 0.535 CB 1.481 72 residues pruned to eliminate duplicates Z: 47 47.781 2.142 1.063 0.683 0.957 0.717 CB 1.409 47 residues pruned to eliminate duplicates Z: 27 36.732 2.043 0.842 0.907 1.000 0.923 CB 1.361 27 residues pruned to eliminate duplicates Z: 27 45.458 2.107 1.001 0.914 1.000 0.577 CA 1.495 27 residues pruned to eliminate duplicates Z: 16 16.845 2.150 0.318 0.655 0.800 0.733 CA 1.662 16 residues pruned to eliminate duplicates Z: 19 20.716 2.136 0.799 0.507 0.889 0.667 CB 1.419 19 residues pruned to eliminate duplicates Z: 9 7.732 1.800 0.673 0.539 0.750 0.625 CB 1.165 Z: 63 43.871 2.082 0.896 0.562 0.855 0.565 CB 1.556 63 residues pruned to eliminate duplicates Z: 53 51.034 2.181 0.957 0.705 0.904 0.769 CB 1.522 53 residues pruned to eliminate duplicates Z: 26 35.155 2.108 0.679 0.912 1.000 0.920 CB 1.407 26 residues pruned to eliminate duplicates Z: 26 61.070 2.211 1.365 0.926 1.000 0.800 CA 1.638 26 residues pruned to eliminate duplicates Z: 26 45.139 2.140 0.972 0.922 1.000 0.840 CB 1.505 26 residues pruned to eliminate duplicates Z: 27 39.403 2.078 0.850 0.923 1.000 0.885 CB 1.413 27 residues pruned to eliminate duplicates Z: 46 33.012 2.052 0.914 0.518 0.889 0.556 CB 1.384 46 residues pruned to eliminate duplicates Z: 70 50.461 2.201 0.961 0.541 0.913 0.522 CB 1.480 70 residues pruned to eliminate duplicates Z: 27 41.776 2.283 0.896 0.827 0.923 0.731 CA 1.545 27 residues pruned to eliminate duplicates Z: 12 14.123 1.868 0.865 0.709 0.909 0.818 CB 1.112 10 residues pruned to eliminate duplicates Z: 27 41.009 2.108 0.976 0.934 0.923 0.615 CB 1.458 27 residues pruned to eliminate duplicates Z: 16 16.994 2.120 0.706 0.458 0.867 0.533 CB 1.460 16 residues pruned to eliminate duplicates Z: 59 33.211 2.119 0.565 0.496 0.845 0.517 CB 1.562 59 residues pruned to eliminate duplicates Z: 52 55.384 2.289 1.126 0.657 0.922 0.608 CB 1.495 52 residues pruned to eliminate duplicates Z: 11 13.465 1.955 0.820 0.577 0.900 0.600 CB 1.235 11 residues pruned to eliminate duplicates Z: 20 13.816 1.947 0.575 0.446 0.842 0.526 CB 1.298 20 residues pruned to eliminate duplicates Z: 21 24.834 2.113 1.181 0.522 0.800 0.600 CB 1.473 25 residues pruned to eliminate duplicates Z: 16 24.300 1.951 0.865 0.836 1.000 0.733 CA 1.290 16 residues pruned to eliminate duplicates Z: 14 20.340 1.835 0.771 0.891 1.000 0.769 CB 1.248 14 residues pruned to eliminate duplicates Z: 14 28.929 2.230 1.099 0.881 0.923 0.462 CB 1.345 14 residues pruned to eliminate duplicates Z: 14 15.340 1.892 0.255 0.812 0.923 0.538 CA 1.479 14 residues pruned to eliminate duplicates Z: 56 51.294 2.170 1.009 0.627 0.873 0.655 CB 1.613 57 residues pruned to eliminate duplicates Z: 26 38.163 2.099 0.858 0.931 1.000 0.640 CB 1.367 26 residues pruned to eliminate duplicates Z: 24 30.983 2.247 0.566 0.671 0.957 0.739 CB 1.639 21 residues pruned to eliminate duplicates Z: 20 26.311 2.332 0.462 0.665 0.895 0.684 CB 1.699 20 residues pruned to eliminate duplicates Z: 27 41.007 2.242 1.003 0.842 0.885 0.731 CA 1.508 27 residues pruned to eliminate duplicates Z: 35 29.339 2.106 0.910 0.508 0.794 0.588 CB 1.562 35 residues pruned to eliminate duplicates Z: 11 20.144 2.050 0.686 0.670 0.900 0.700 CB 1.750 11 residues pruned to eliminate duplicates Z: 26 53.740 2.274 1.053 0.900 1.000 0.600 CA 1.645 26 residues pruned to eliminate duplicates Z: 25 25.850 2.132 0.547 0.647 0.875 0.750 CB 1.594 25 residues pruned to eliminate duplicates Z: 12 18.773 1.861 0.538 0.909 1.000 1.000 CA 1.404 12 residues pruned to eliminate duplicates Z: 18 21.802 2.187 0.618 0.514 0.882 0.471 CB 1.671 18 residues pruned to eliminate duplicates Z: 7 5.042 1.433 0.547 0.571 0.833 0.667 N 1.041 Z: 21 14.785 2.063 0.506 0.393 0.800 0.450 CB 1.490 21 residues pruned to eliminate duplicates Z: 54 43.948 2.142 0.850 0.663 0.906 0.623 CB 1.446 54 residues pruned to eliminate duplicates Z: 6 2.951 1.615 0.246 0.485 0.800 0.800 CB 0.832 5 residues pruned to eliminate duplicates Z: 48 38.222 2.048 0.856 0.655 0.915 0.511 CB 1.388 48 residues pruned to eliminate duplicates Z: 27 27.033 2.041 0.741 0.608 0.923 0.577 CA 1.459 27 residues pruned to eliminate duplicates Z: 8 8.695 1.812 0.346 0.580 0.857 0.571 CB 1.456 9 residues pruned to eliminate duplicates Z: 7 14.042 1.950 0.809 0.764 0.833 0.833 N 1.542 5 residues pruned to eliminate duplicates Z: 25 45.757 2.169 0.989 0.940 1.000 0.750 CB 1.504 25 residues pruned to eliminate duplicates Z: 18 12.717 1.873 0.732 0.447 0.824 0.471 CB 1.220 18 residues pruned to eliminate duplicates Z: 52 47.230 2.101 0.890 0.691 0.941 0.608 CB 1.486 52 residues pruned to eliminate duplicates Z: 53 55.196 2.280 1.172 0.646 0.923 0.577 CB 1.461 53 residues pruned to eliminate duplicates Z: 7 4.604 1.883 0.462 0.374 0.667 0.500 CB 1.172 Z: 6 5.594 1.993 -0.087 0.587 0.800 0.600 N 1.581 4 residues pruned to eliminate duplicates Z: 26 62.365 2.213 1.390 0.926 1.000 0.640 CB 1.653 26 residues pruned to eliminate duplicates Z: 11 8.445 1.899 0.366 0.418 0.800 0.500 CB 1.402 10 residues pruned to eliminate duplicates Z: 11 9.289 1.908 0.676 0.479 0.700 0.500 CB 1.340 11 residues pruned to eliminate duplicates Z: 19 31.674 1.995 1.130 0.859 0.889 0.500 CA 1.455 19 residues pruned to eliminate duplicates Z: 25 45.472 2.168 1.009 0.936 1.000 0.625 CB 1.484 25 residues pruned to eliminate duplicates Z: 49 54.687 2.147 1.089 0.670 0.938 0.667 CB 1.604 49 residues pruned to eliminate duplicates Z: 48 49.132 2.139 1.098 0.680 0.957 0.553 CB 1.413 48 residues pruned to eliminate duplicates Z: 11 15.050 2.190 0.706 0.637 0.900 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 15 7.571 1.989 0.482 0.316 0.643 0.429 CB 1.308 15 residues pruned to eliminate duplicates Z: 28 41.396 2.064 1.030 0.890 0.926 0.556 CA 1.478 28 residues pruned to eliminate duplicates Z: 12 21.507 2.114 0.598 0.804 0.909 0.727 CA 1.619 12 residues pruned to eliminate duplicates Z: 6 8.368 2.251 0.574 0.501 0.800 0.600 CB 1.319 6 residues pruned to eliminate duplicates Z: 16 20.003 1.881 0.772 0.789 0.933 0.533 CA 1.287 15 residues pruned to eliminate duplicates Z: 55 43.105 2.083 0.901 0.633 0.944 0.648 CB 1.384 55 residues pruned to eliminate duplicates Z: 25 55.759 2.307 1.324 0.891 0.917 0.500 CA 1.665 25 residues pruned to eliminate duplicates Z: 7 5.240 1.567 0.298 0.583 1.000 0.333 CB 0.971 Z: 20 18.141 2.014 0.625 0.464 0.947 0.474 CB 1.393 20 residues pruned to eliminate duplicates Z: 25 49.473 2.189 1.111 0.939 1.000 0.833 CB 1.518 25 residues pruned to eliminate duplicates Z: 12 31.972 2.336 0.865 0.910 1.000 0.818 CB 1.569 12 residues pruned to eliminate duplicates Z: 27 42.664 2.131 0.936 0.914 1.000 0.885 CA 1.434 27 residues pruned to eliminate duplicates Z: 12 13.955 1.971 0.522 0.554 0.818 0.636 CB 1.626 12 residues pruned to eliminate duplicates Z: 90 72.420 2.240 1.148 0.597 0.899 0.506 CB 1.619 96 residues pruned to eliminate duplicates Z: 12 18.353 2.117 0.684 0.573 0.909 0.455 CB 1.591 12 residues pruned to eliminate duplicates Z: 10 2.380 1.763 -0.283 0.302 0.778 0.556 CB 1.006 Z: 12 15.207 2.115 0.462 0.608 1.000 0.636 CB 1.339 12 residues pruned to eliminate duplicates Z: 27 47.690 2.255 1.010 0.893 0.962 0.654 CA 1.540 27 residues pruned to eliminate duplicates Z: 25 20.154 2.066 0.704 0.489 0.833 0.542 CB 1.419 25 residues pruned to eliminate duplicates Z: 25 28.031 2.215 1.108 0.420 0.833 0.542 CA 1.597 25 residues pruned to eliminate duplicates Z: 26 57.027 2.268 1.446 0.820 0.880 0.480 CB 1.770 26 residues pruned to eliminate duplicates Z: 29 20.168 1.979 0.533 0.489 0.857 0.429 CB 1.482 29 residues pruned to eliminate duplicates Z: 69 57.055 2.214 1.059 0.619 0.926 0.574 CB 1.464 69 residues pruned to eliminate duplicates Z: 25 32.927 2.117 0.556 0.932 1.000 0.875 CA 1.425 25 residues pruned to eliminate duplicates Z: 22 21.666 2.068 0.887 0.578 0.810 0.619 CB 1.388 22 residues pruned to eliminate duplicates Z: 32 31.723 2.194 0.812 0.582 0.839 0.613 CB 1.580 32 residues pruned to eliminate duplicates Z: 6 2.916 1.590 0.438 0.290 0.600 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 16 23.711 1.912 0.797 0.819 1.000 0.533 CA 1.351 16 residues pruned to eliminate duplicates Z: 13 10.753 2.022 0.455 0.532 0.917 0.417 CB 1.116 13 residues pruned to eliminate duplicates Z: 8 8.270 1.842 0.067 0.757 0.857 0.857 C 1.476 Z: 12 9.496 1.833 0.885 0.449 0.818 0.545 CB 1.068 13 residues pruned to eliminate duplicates Z: 28 38.366 2.055 0.911 0.882 0.963 0.593 CB 1.413 28 residues pruned to eliminate duplicates Z: 26 45.236 2.305 0.911 0.882 0.960 0.920 CA 1.548 26 residues pruned to eliminate duplicates Z: 67 60.929 2.234 1.081 0.598 0.909 0.606 CB 1.617 67 residues pruned to eliminate duplicates Z: 11 21.667 2.437 1.020 0.482 0.900 0.700 CA 1.576 11 residues pruned to eliminate duplicates Z: 26 47.466 2.141 1.053 0.923 1.000 0.680 CB 1.518 26 residues pruned to eliminate duplicates Z: 14 19.441 1.890 0.428 0.868 0.923 0.769 CB 1.582 14 residues pruned to eliminate duplicates Z: 7 3.916 1.722 -0.126 0.590 0.833 0.667 CB 1.169 Z: 24 6.525 1.721 0.052 0.383 0.783 0.609 CB 1.087 24 residues pruned to eliminate duplicates Z: 69 53.916 2.218 0.938 0.611 0.897 0.632 CB 1.527 69 residues pruned to eliminate duplicates Z: 7 5.056 1.820 -0.111 0.517 1.000 0.333 N 1.255 Z: 12 14.426 2.185 1.011 0.444 0.909 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 26 38.461 2.170 0.628 0.931 1.000 0.920 CA 1.522 26 residues pruned to eliminate duplicates Z: 44 47.171 2.151 1.049 0.715 0.930 0.628 CB 1.444 44 residues pruned to eliminate duplicates 6 1.949 1.759 0.597 0.161 0.600 0.600 CB 0.782 ? Z: 54 66.263 2.297 1.149 0.658 0.925 0.660 CB 1.722 54 residues pruned to eliminate duplicates Z: 26 53.855 2.327 1.073 0.881 1.000 0.480 CA 1.617 26 residues pruned to eliminate duplicates Z: 46 38.529 2.081 0.875 0.651 0.911 0.689 CB 1.403 46 residues pruned to eliminate duplicates Z: 11 4.977 1.870 0.722 0.322 0.700 0.500 CB 0.849 11 residues pruned to eliminate duplicates Z: 7 18.901 2.019 0.990 0.680 1.000 0.833 N 1.628 7 residues pruned to eliminate duplicates Z: 13 17.219 2.085 0.752 0.461 0.833 0.417 CB 1.699 13 residues pruned to eliminate duplicates Z: 13 23.116 1.918 0.622 0.925 1.000 1.000 CB 1.506 13 residues pruned to eliminate duplicates Z: 6 3.495 1.833 -0.151 0.633 0.800 0.800 CB 1.108 Z: 25 45.523 2.192 0.985 0.932 1.000 0.833 CB 1.492 25 residues pruned to eliminate duplicates Z: 11 20.542 2.139 0.900 0.573 0.900 0.700 CA 1.655 11 residues pruned to eliminate duplicates Z: 11 12.590 1.938 0.689 0.595 0.900 0.600 CB 1.234 10 residues pruned to eliminate duplicates Z: 27 43.734 2.112 0.967 0.916 0.962 0.615 CB 1.516 27 residues pruned to eliminate duplicates Z: 7 6.526 1.779 0.018 0.709 1.000 0.833 CB 1.216 Z: 21 26.125 2.070 1.109 0.638 0.900 0.650 CB 1.307 21 residues pruned to eliminate duplicates Z: 11 10.435 1.846 0.929 0.700 0.900 0.700 CB 0.858 Z: 8 2.477 1.513 0.307 0.231 0.571 0.286 CB 1.134 Z: 16 17.531 1.890 0.485 0.771 0.933 0.733 CA 1.359 16 residues pruned to eliminate duplicates Z: 26 33.521 2.075 0.558 0.912 1.000 0.880 CB 1.468 26 residues pruned to eliminate duplicates Z: 8 19.291 1.904 1.228 0.774 1.000 0.857 CB 1.349 Z: 14 21.252 1.938 0.813 0.876 0.923 0.385 CA 1.321 14 residues pruned to eliminate duplicates Z: 8 4.544 1.747 -0.185 0.612 1.000 0.857 CB 1.084 7 residues pruned to eliminate duplicates Z: 26 47.693 2.130 1.123 0.935 1.000 0.680 CB 1.470 26 residues pruned to eliminate duplicates Z: 28 50.127 2.235 1.055 0.903 0.963 0.630 CA 1.555 28 residues pruned to eliminate duplicates Z: 9 8.922 1.946 0.200 0.486 0.875 0.625 CA 1.567 9 residues pruned to eliminate duplicates Z: 22 16.083 2.046 0.751 0.377 0.810 0.524 CB 1.380 10 residues pruned to eliminate duplicates Z: 7 6.464 1.790 0.423 0.465 1.000 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 7 3.601 1.492 0.614 0.336 0.667 0.500 N 1.095 Z: 60 58.698 2.248 1.149 0.572 0.881 0.508 CB 1.673 60 residues pruned to eliminate duplicates Z: 16 10.759 1.778 0.459 0.521 0.933 0.600 CB 1.124 14 residues pruned to eliminate duplicates Z: 26 40.210 2.131 0.936 0.933 0.920 0.640 CB 1.478 26 residues pruned to eliminate duplicates Z: 14 10.568 1.834 0.473 0.533 0.846 0.462 CB 1.241 12 residues pruned to eliminate duplicates Z: 9 5.027 1.496 1.065 0.184 0.750 0.500 CA 1.122 9 residues pruned to eliminate duplicates Z: 8 5.475 1.671 0.561 0.462 0.714 0.429 CB 1.154 Z: 11 6.895 1.749 0.390 0.374 0.800 0.500 N 1.283 Z: 13 14.376 1.794 0.481 0.900 0.833 0.500 CB 1.339 13 residues pruned to eliminate duplicates Z: 26 48.723 2.112 1.264 0.893 1.000 0.680 CB 1.462 26 residues pruned to eliminate duplicates Z: 10 14.815 2.086 0.373 0.558 0.889 0.667 N 1.833 10 residues pruned to eliminate duplicates Z: 12 4.218 1.515 0.152 0.261 0.818 0.455 O 1.171 6 residues pruned to eliminate duplicates Z: 13 16.611 1.792 0.540 0.899 1.000 1.000 CB 1.243 13 residues pruned to eliminate duplicates Z: 29 47.981 2.068 1.130 0.871 0.964 0.607 CA 1.557 29 residues pruned to eliminate duplicates Z: 16 11.926 1.764 0.393 0.575 1.000 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 7 2.103 1.770 0.091 0.255 0.833 0.500 CB 0.707 Z: 26 44.004 2.123 0.962 0.924 1.000 0.800 CA 1.484 26 residues pruned to eliminate duplicates Z: 15 23.401 1.965 0.585 0.844 1.000 0.571 CA 1.493 15 residues pruned to eliminate duplicates Z: 8 6.105 1.786 -0.046 0.646 0.857 0.714 N 1.378 6 residues pruned to eliminate duplicates Z: 9 6.958 1.703 0.886 0.638 0.875 0.875 CB 0.769 Z: 70 52.607 2.241 0.983 0.598 0.884 0.536 CB 1.468 70 residues pruned to eliminate duplicates Z: 25 44.108 2.153 1.135 0.935 0.958 0.750 CB 1.425 25 residues pruned to eliminate duplicates Z: 6 3.894 1.684 -0.105 0.611 1.000 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 4.217 1.731 0.270 0.287 0.667 0.500 N 1.493 Z: 25 52.693 2.218 1.070 0.943 1.000 0.833 CA 1.624 25 residues pruned to eliminate duplicates Z: 59 37.946 1.994 0.693 0.620 0.914 0.672 CB 1.442 59 residues pruned to eliminate duplicates Z: 16 11.033 1.773 0.451 0.553 0.933 0.533 CB 1.127 16 residues pruned to eliminate duplicates Z: 8 4.258 1.817 0.059 0.491 0.857 0.286 CB 0.985 8 residues pruned to eliminate duplicates Z: 6 8.141 1.919 0.194 0.630 1.000 0.800 CB 1.407 6 residues pruned to eliminate duplicates Z: 9 5.260 1.794 -0.277 0.539 1.000 0.625 CB 1.381 8 residues pruned to eliminate duplicates Z: 12 9.228 2.172 0.293 0.371 0.818 0.364 CB 1.391 12 residues pruned to eliminate duplicates Z: 26 45.541 2.137 1.053 0.940 0.960 0.680 CB 1.502 26 residues pruned to eliminate duplicates Z: 9 5.753 1.814 -0.187 0.774 1.000 1.000 CB 1.082 7 residues pruned to eliminate duplicates Z: 6 7.047 1.342 1.242 0.778 0.800 0.800 CA 1.025 6 residues pruned to eliminate duplicates Z: 14 13.254 1.886 0.301 0.860 1.000 0.846 CA 1.102 14 residues pruned to eliminate duplicates Z: 101 66.333 2.212 1.106 0.532 0.850 0.430 CB 1.623 101 residues pruned to eliminate duplicates Z: 6 7.114 1.513 1.192 0.610 0.800 0.600 CB 1.080 Z: 25 48.765 2.147 1.208 0.937 1.000 0.625 CB 1.462 25 residues pruned to eliminate duplicates Z: 8 5.472 1.788 -0.185 0.752 1.000 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 26 47.666 2.178 0.970 0.915 1.000 0.720 CA 1.570 26 residues pruned to eliminate duplicates Z: 9 17.398 1.989 0.834 0.748 1.000 0.750 N 1.351 Z: 6 3.426 1.704 -0.044 0.364 0.800 0.400 CB 1.361 Z: 63 46.644 2.167 0.791 0.561 0.903 0.516 CB 1.592 63 residues pruned to eliminate duplicates Z: 42 39.115 2.096 1.008 0.644 0.902 0.512 CB 1.406 42 residues pruned to eliminate duplicates Z: 16 17.205 1.852 0.612 0.856 0.867 0.533 CA 1.266 16 residues pruned to eliminate duplicates Z: 15 11.128 1.724 0.491 0.628 0.857 0.643 N 1.198 9 residues pruned to eliminate duplicates Z: 12 13.700 1.906 0.726 0.575 0.909 0.636 CB 1.285 11 residues pruned to eliminate duplicates Z: 26 38.670 2.119 0.828 0.902 0.960 0.720 CB 1.483 26 residues pruned to eliminate duplicates Z: 10 9.331 1.688 0.749 0.542 0.889 0.667 N 1.137 8 residues pruned to eliminate duplicates Z: 32 50.391 2.231 0.871 0.869 0.968 0.806 CB 1.636 32 residues pruned to eliminate duplicates Z: 7 13.147 2.354 0.448 0.597 0.833 0.333 CA 1.722 7 residues pruned to eliminate duplicates Z: 24 53.401 2.241 1.319 0.898 0.957 0.391 CA 1.603 24 residues pruned to eliminate duplicates Z: 24 19.827 2.015 0.517 0.607 0.783 0.565 CB 1.562 24 residues pruned to eliminate duplicates Z: 20 17.827 1.954 0.812 0.465 0.895 0.684 CB 1.338 20 residues pruned to eliminate duplicates Z: 43 44.024 2.117 0.903 0.708 0.952 0.619 CB 1.466 43 residues pruned to eliminate duplicates Z: 12 25.280 1.964 0.770 0.926 1.000 0.818 CA 1.538 13 residues pruned to eliminate duplicates Z: 11 4.154 1.645 0.283 0.234 0.800 0.200 CB 1.061 11 residues pruned to eliminate duplicates Z: 13 7.503 2.104 0.405 0.310 0.833 0.583 CB 1.086 20 residues pruned to eliminate duplicates Z: 8 3.754 1.565 0.087 0.603 0.857 0.714 CB 0.882 6 residues pruned to eliminate duplicates Z: 8 3.942 1.774 -0.027 0.694 1.000 1.000 CB 0.723 8 residues pruned to eliminate duplicates Z: 8 2.053 1.607 0.445 0.276 0.571 0.286 CB 0.754 Z: 21 20.923 2.053 0.854 0.392 0.850 0.450 CB 1.622 21 residues pruned to eliminate duplicates Z: 9 17.182 2.196 0.685 0.560 0.875 0.500 CA 1.770 9 residues pruned to eliminate duplicates Z: 45 29.410 2.049 0.882 0.516 0.841 0.614 CB 1.345 45 residues pruned to eliminate duplicates Z: 7 5.011 1.760 -0.153 0.713 0.833 0.667 CB 1.357 7 residues pruned to eliminate duplicates Z: 60 44.454 2.197 0.857 0.611 0.881 0.593 CB 1.449 60 residues pruned to eliminate duplicates Z: 14 27.691 2.027 0.577 0.927 1.000 0.615 CA 1.683 14 residues pruned to eliminate duplicates Z: 57 49.586 2.130 1.104 0.628 0.875 0.589 CB 1.498 57 residues pruned to eliminate duplicates Z: 59 48.939 2.141 1.039 0.608 0.914 0.586 CB 1.454 59 residues pruned to eliminate duplicates Z: 22 15.294 2.071 0.746 0.399 0.810 0.429 CB 1.268 22 residues pruned to eliminate duplicates Z: 27 56.256 2.166 1.299 0.924 1.000 0.692 CA 1.556 27 residues pruned to eliminate duplicates Z: 6 8.812 2.035 0.440 0.731 1.000 0.800 CB 1.092 Z: 19 11.321 2.008 0.822 0.398 0.667 0.333 CB 1.218 19 residues pruned to eliminate duplicates Z: 26 43.897 2.106 1.052 0.916 1.000 0.800 CB 1.435 26 residues pruned to eliminate duplicates Z: 10 3.585 1.825 0.049 0.375 1.000 0.444 CB 0.713 7 residues pruned to eliminate duplicates Z: 28 35.982 1.967 0.748 0.907 1.000 0.926 CA 1.432 28 residues pruned to eliminate duplicates Z: 14 7.059 1.694 0.316 0.465 0.769 0.615 CB 1.183 9 residues pruned to eliminate duplicates Z: 15 2.826 1.623 0.365 0.183 0.571 0.429 CB 0.874 12 residues pruned to eliminate duplicates Z: 18 11.224 1.867 0.495 0.396 0.824 0.706 CB 1.322 18 residues pruned to eliminate duplicates Z: 11 5.692 1.667 0.121 0.376 0.900 0.600 O 1.221 Z: 14 24.056 2.158 0.461 0.892 1.000 0.462 CB 1.520 13 residues pruned to eliminate duplicates Z: 10 13.824 1.962 0.388 0.603 1.000 0.556 CB 1.534 10 residues pruned to eliminate duplicates Z: 13 17.365 2.105 0.661 0.531 0.917 0.667 CB 1.518 10 residues pruned to eliminate duplicates Z: 14 7.455 1.728 0.252 0.560 0.846 0.615 CB 1.065 14 residues pruned to eliminate duplicates Z: 13 27.285 2.177 1.086 0.830 0.917 0.250 CB 1.423 13 residues pruned to eliminate duplicates Z: 27 34.816 2.090 0.730 0.901 0.962 0.885 CA 1.402 27 residues pruned to eliminate duplicates Z: 11 8.830 1.866 0.815 0.427 0.800 0.500 CB 1.111 11 residues pruned to eliminate duplicates 6 1.966 1.166 0.718 0.436 0.600 0.400 CA 0.781 ? Z: 17 7.324 1.786 0.617 0.278 0.750 0.375 CB 1.087 17 residues pruned to eliminate duplicates Z: 16 24.554 1.896 0.716 0.844 1.000 0.733 CA 1.450 16 residues pruned to eliminate duplicates Z: 16 25.162 1.950 0.899 0.857 1.000 0.333 CA 1.292 16 residues pruned to eliminate duplicates Z: 68 56.489 2.188 1.150 0.552 0.925 0.537 CB 1.507 46 residues pruned to eliminate duplicates Z: 12 13.766 2.008 0.898 0.586 0.909 0.636 CB 1.103 12 residues pruned to eliminate duplicates Z: 46 57.750 2.251 1.148 0.661 0.956 0.822 CB 1.604 47 residues pruned to eliminate duplicates Z: 6 2.734 1.912 -0.342 0.178 1.000 0.400 CB 1.434 6 residues pruned to eliminate duplicates Z: 8 12.682 1.894 0.928 0.585 1.000 0.714 CB 1.210 Z: 26 48.617 2.160 1.059 0.925 1.000 0.720 CA 1.534 26 residues pruned to eliminate duplicates Z: 9 4.770 1.805 0.264 0.381 0.625 0.375 CB 1.342 9 residues pruned to eliminate duplicates Z: 23 37.680 2.212 1.154 0.653 1.000 0.727 CB 1.462 23 residues pruned to eliminate duplicates Z: 53 55.771 2.267 1.106 0.694 0.923 0.596 CB 1.470 53 residues pruned to eliminate duplicates Z: 7 5.068 1.753 0.062 0.814 1.000 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 13 23.398 1.998 0.823 0.842 1.000 0.667 CB 1.382 13 residues pruned to eliminate duplicates Z: 35 45.336 2.118 0.960 0.789 0.971 0.824 CB 1.497 35 residues pruned to eliminate duplicates Z: 14 32.998 2.266 0.864 0.911 1.000 0.769 CB 1.535 14 residues pruned to eliminate duplicates Z: 24 23.802 2.104 0.755 0.612 0.870 0.696 CB 1.390 24 residues pruned to eliminate duplicates Z: 7 3.011 1.545 0.354 0.518 0.833 0.667 CB 0.693 Z: 15 22.510 2.058 0.794 0.626 0.929 0.714 CB 1.558 15 residues pruned to eliminate duplicates Z: 6 2.163 1.807 -0.036 0.259 0.600 0.600 CB 1.219 Z: 14 20.218 1.945 0.572 0.882 1.000 0.692 CA 1.327 14 residues pruned to eliminate duplicates Z: 12 16.169 1.815 0.397 0.861 1.000 0.909 CB 1.412 12 residues pruned to eliminate duplicates Z: 15 10.625 1.768 0.484 0.380 0.786 0.500 N 1.566 15 residues pruned to eliminate duplicates Z: 23 9.085 1.878 0.131 0.307 0.773 0.227 CB 1.462 23 residues pruned to eliminate duplicates Z: 11 16.173 1.919 0.799 0.823 0.900 0.800 CB 1.245 11 residues pruned to eliminate duplicates Z: 13 23.567 1.944 0.681 0.882 1.000 0.583 CA 1.505 13 residues pruned to eliminate duplicates Z: 7 2.537 1.600 0.022 0.245 0.833 0.333 CB 1.020 Z: 14 11.246 2.056 0.629 0.436 0.769 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 80 71.147 2.264 1.181 0.597 0.886 0.696 CB 1.667 80 residues pruned to eliminate duplicates Z: 58 51.550 2.283 1.007 0.628 0.877 0.614 CB 1.506 58 residues pruned to eliminate duplicates Z: 7 8.398 1.813 0.596 0.652 0.833 0.667 CB 1.235 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 7.510 1.754 0.221 0.462 0.706 0.471 CB 1.252 8 residues pruned to eliminate duplicates Z: 6 3.158 1.621 0.481 0.271 1.000 0.200 CB 0.763 6 residues pruned to eliminate duplicates Z: 14 7.293 1.788 0.229 0.451 0.769 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 9 8.908 1.941 0.564 0.523 0.875 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 12 9.213 1.896 0.372 0.526 0.818 0.636 CB 1.273 12 residues pruned to eliminate duplicates Z: 7 6.597 1.821 0.342 0.383 0.833 0.500 CA 1.497 7 residues pruned to eliminate duplicates Z: 9 8.806 1.792 0.594 0.541 0.750 0.750 CB 1.397 9 residues pruned to eliminate duplicates Z: 11 10.179 1.866 0.421 0.401 0.900 0.400 CA 1.497 12 residues pruned to eliminate duplicates Z: 6 5.326 1.479 0.610 0.422 1.000 0.600 C 1.086 6 residues pruned to eliminate duplicates Z: 13 12.999 1.959 0.687 0.561 0.750 0.583 CB 1.427 13 residues pruned to eliminate duplicates Z: 6 3.897 1.379 1.171 0.433 0.600 0.600 CA 1.040 6 residues pruned to eliminate duplicates Z: 24 19.466 2.084 0.916 0.430 0.870 0.565 CB 1.257 24 residues pruned to eliminate duplicates Z: 17 21.836 2.058 0.835 0.486 0.938 0.625 CB 1.564 17 residues pruned to eliminate duplicates Z: 72 53.816 2.221 0.922 0.596 0.915 0.606 CB 1.492 72 residues pruned to eliminate duplicates Z: 18 17.885 2.009 0.899 0.384 0.882 0.588 CB 1.458 18 residues pruned to eliminate duplicates Z: 68 53.998 2.246 0.961 0.614 0.896 0.716 CB 1.501 68 residues pruned to eliminate duplicates Z: 77 48.800 2.197 0.836 0.570 0.895 0.539 CB 1.449 77 residues pruned to eliminate duplicates Z: 21 16.193 1.960 0.860 0.383 0.850 0.500 CB 1.323 21 residues pruned to eliminate duplicates Z: 71 52.911 2.203 1.013 0.609 0.900 0.529 CB 1.428 71 residues pruned to eliminate duplicates Z: 53 50.359 2.237 0.980 0.628 0.923 0.615 CB 1.515 53 residues pruned to eliminate duplicates Z: 72 53.169 2.209 0.922 0.605 0.901 0.620 CB 1.492 72 residues pruned to eliminate duplicates Z: 71 56.422 2.209 1.047 0.602 0.900 0.571 CB 1.503 71 residues pruned to eliminate duplicates Z: 69 55.411 2.226 0.959 0.628 0.897 0.618 CB 1.522 69 residues pruned to eliminate duplicates Z: 51 47.244 2.218 0.932 0.627 0.900 0.560 CB 1.537 51 residues pruned to eliminate duplicates Z: 85 51.915 2.204 0.879 0.575 0.869 0.571 CB 1.464 85 residues pruned to eliminate duplicates Z: 71 60.234 2.217 1.010 0.609 0.943 0.643 CB 1.546 70 residues pruned to eliminate duplicates Z: 7 7.345 1.993 0.773 0.308 1.000 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 50 58.920 2.342 1.148 0.702 0.898 0.653 CB 1.550 50 residues pruned to eliminate duplicates Z: 68 55.905 2.238 0.991 0.611 0.896 0.672 CB 1.541 68 residues pruned to eliminate duplicates Z: 28 57.619 2.267 1.184 0.842 1.000 0.704 CA 1.670 28 residues pruned to eliminate duplicates Z: 33 56.025 2.364 1.215 0.769 0.938 0.594 CB 1.590 33 residues pruned to eliminate duplicates Z: 55 54.689 2.246 1.140 0.647 0.926 0.648 CB 1.457 55 residues pruned to eliminate duplicates Z: 52 52.054 2.266 1.040 0.638 0.902 0.686 CB 1.536 52 residues pruned to eliminate duplicates Z: 49 59.118 2.318 1.205 0.673 0.917 0.688 CB 1.553 49 residues pruned to eliminate duplicates Z: 49 55.851 2.323 1.216 0.667 0.896 0.688 CB 1.498 49 residues pruned to eliminate duplicates Z: 68 58.335 2.237 1.007 0.608 0.940 0.642 CB 1.523 68 residues pruned to eliminate duplicates Z: 71 54.088 2.202 1.067 0.591 0.871 0.700 CB 1.494 71 residues pruned to eliminate duplicates Z: 84 63.016 2.217 1.060 0.610 0.916 0.663 CB 1.490 84 residues pruned to eliminate duplicates Z: 68 50.574 2.216 0.944 0.592 0.896 0.657 CB 1.466 68 residues pruned to eliminate duplicates Z: 51 53.625 2.302 1.052 0.651 0.920 0.660 CB 1.516 51 residues pruned to eliminate duplicates Z: 54 50.904 2.275 1.081 0.634 0.906 0.698 CB 1.438 54 residues pruned to eliminate duplicates Z: 52 55.975 2.307 1.076 0.658 0.902 0.686 CB 1.568 52 residues pruned to eliminate duplicates Z: 68 54.742 2.211 1.028 0.611 0.896 0.627 CB 1.499 68 residues pruned to eliminate duplicates Z: 71 52.776 2.199 1.050 0.596 0.886 0.657 CB 1.442 71 residues pruned to eliminate duplicates Z: 67 58.310 2.262 1.062 0.622 0.894 0.652 CB 1.535 67 residues pruned to eliminate duplicates Z: 68 55.626 2.223 0.994 0.595 0.910 0.567 CB 1.537 68 residues pruned to eliminate duplicates Z: 67 55.321 2.237 1.063 0.624 0.879 0.667 CB 1.494 67 residues pruned to eliminate duplicates Z: 66 55.348 2.244 1.030 0.595 0.877 0.554 CB 1.569 66 residues pruned to eliminate duplicates Z: 68 55.881 2.240 0.987 0.595 0.910 0.627 CB 1.539 68 residues pruned to eliminate duplicates Z: 57 57.471 2.248 1.071 0.636 0.946 0.607 CB 1.534 57 residues pruned to eliminate duplicates Z: 76 58.314 2.213 1.097 0.618 0.907 0.640 CB 1.432 76 residues pruned to eliminate duplicates Z: 52 55.442 2.281 1.208 0.640 0.922 0.608 CB 1.466 52 residues pruned to eliminate duplicates Z: 67 54.823 2.222 1.054 0.589 0.909 0.652 CB 1.493 67 residues pruned to eliminate duplicates Z: 54 53.477 2.271 1.168 0.636 0.887 0.698 CB 1.481 54 residues pruned to eliminate duplicates Z: 65 55.076 2.240 1.061 0.607 0.891 0.641 CB 1.513 65 residues pruned to eliminate duplicates Z: 71 52.333 2.196 1.032 0.572 0.871 0.614 CB 1.501 71 residues pruned to eliminate duplicates Z: 50 60.442 2.325 1.141 0.654 0.939 0.735 CB 1.601 50 residues pruned to eliminate duplicates Z: 51 60.046 2.330 1.165 0.670 0.920 0.560 CB 1.564 51 residues pruned to eliminate duplicates Z: 65 60.159 2.234 1.174 0.632 0.891 0.547 CB 1.535 65 residues pruned to eliminate duplicates Z: 52 59.433 2.269 1.115 0.675 0.941 0.686 CB 1.568 52 residues pruned to eliminate duplicates Z: 20 15.878 1.946 0.734 0.397 0.789 0.526 CB 1.524 20 residues pruned to eliminate duplicates Z: 68 54.487 2.229 1.052 0.615 0.896 0.672 CB 1.458 68 residues pruned to eliminate duplicates Z: 12 28.334 2.266 1.233 0.646 0.909 0.636 CB 1.620 12 residues pruned to eliminate duplicates Z: 66 62.585 2.280 1.111 0.632 0.908 0.538 CB 1.570 68 residues pruned to eliminate duplicates Z: 8 6.389 1.543 1.059 0.375 0.857 0.429 N 1.014 8 residues pruned to eliminate duplicates Z: 75 58.820 2.233 1.057 0.609 0.892 0.662 CB 1.505 72 residues pruned to eliminate duplicates Z: 6 6.804 1.750 1.388 0.504 0.800 0.200 CB 0.907 6 residues pruned to eliminate duplicates Z: 10 4.334 1.559 0.517 0.237 0.889 0.444 CB 0.933 10 residues pruned to eliminate duplicates Z: 12 16.861 2.068 1.122 0.611 0.909 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 22 19.985 2.030 0.991 0.511 0.810 0.333 CB 1.318 22 residues pruned to eliminate duplicates Z: 12 15.383 2.171 0.743 0.588 0.818 0.455 CB 1.377 12 residues pruned to eliminate duplicates Z: 13 19.060 2.221 1.069 0.572 0.750 0.667 CA 1.489 13 residues pruned to eliminate duplicates Z: 36 34.841 2.256 0.819 0.582 0.857 0.543 CB 1.547 36 residues pruned to eliminate duplicates Z: 12 19.919 2.198 1.177 0.571 1.000 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 23 18.318 2.064 1.043 0.444 0.818 0.591 CB 1.199 23 residues pruned to eliminate duplicates Z: 80 49.934 2.167 1.077 0.548 0.861 0.532 CB 1.384 80 residues pruned to eliminate duplicates Z: 47 38.320 2.215 0.853 0.566 0.870 0.522 CB 1.485 47 residues pruned to eliminate duplicates Z: 27 20.771 2.181 0.710 0.411 0.731 0.346 CB 1.639 27 residues pruned to eliminate duplicates Z: 32 32.255 2.225 0.709 0.575 0.871 0.613 CB 1.627 32 residues pruned to eliminate duplicates Z: 33 31.314 2.164 0.768 0.545 0.875 0.562 CB 1.583 33 residues pruned to eliminate duplicates Z: 9 5.382 1.939 0.595 0.172 0.625 0.125 CB 1.465 9 residues pruned to eliminate duplicates Z: 26 19.947 2.137 0.661 0.364 0.840 0.240 CB 1.549 26 residues pruned to eliminate duplicates Z: 24 16.372 2.203 0.606 0.397 0.696 0.217 CB 1.546 24 residues pruned to eliminate duplicates Z: 33 33.011 2.220 0.777 0.569 0.844 0.562 CB 1.640 34 residues pruned to eliminate duplicates Z: 6 2.321 1.727 0.824 0.106 0.600 0.400 CB 0.906 6 residues pruned to eliminate duplicates Z: 33 27.334 2.157 0.738 0.533 0.812 0.531 CB 1.536 33 residues pruned to eliminate duplicates Z: 26 22.829 2.096 0.600 0.572 0.880 0.600 CB 1.443 26 residues pruned to eliminate duplicates Z: 33 32.700 2.126 0.822 0.565 0.875 0.594 CB 1.602 32 residues pruned to eliminate duplicates Z: 8 7.541 1.663 0.780 0.501 0.857 0.857 CB 1.122 Z: 6 3.481 1.891 0.685 0.199 0.600 0.200 CA 1.164 6 residues pruned to eliminate duplicates Z: 25 25.452 2.127 0.763 0.585 0.833 0.583 CB 1.532 33 residues pruned to eliminate duplicates Z: 32 23.111 2.147 0.565 0.543 0.742 0.548 CB 1.596 32 residues pruned to eliminate duplicates Z: 26 22.101 2.132 0.690 0.540 0.760 0.480 CB 1.553 26 residues pruned to eliminate duplicates Z: 21 24.064 2.017 0.715 0.674 0.950 0.450 CB 1.395 22 residues pruned to eliminate duplicates Z: 13 17.477 1.959 0.450 0.901 0.917 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 12 18.430 2.061 0.494 0.747 0.909 0.727 CB 1.591 12 residues pruned to eliminate duplicates Z: 12 19.266 2.034 0.298 0.921 1.000 1.000 CB 1.549 12 residues pruned to eliminate duplicates Z: 35 26.410 2.023 0.609 0.565 0.853 0.500 CA 1.532 35 residues pruned to eliminate duplicates Z: 36 26.389 2.011 0.799 0.565 0.800 0.571 CB 1.447 34 residues pruned to eliminate duplicates Z: 14 25.474 1.834 0.834 0.930 1.000 0.769 CB 1.469 14 residues pruned to eliminate duplicates Z: 12 25.848 1.931 0.894 0.908 1.000 0.818 CB 1.513 12 residues pruned to eliminate duplicates Z: 14 23.447 1.848 0.785 0.923 1.000 0.846 CB 1.385 14 residues pruned to eliminate duplicates Z: 26 29.277 2.068 0.716 0.662 0.920 0.480 CA 1.544 26 residues pruned to eliminate duplicates Z: 27 56.425 2.175 1.361 0.922 0.962 0.692 CA 1.576 27 residues pruned to eliminate duplicates Z: 58 57.784 2.280 1.090 0.618 0.877 0.491 CB 1.638 58 residues pruned to eliminate duplicates Z: 60 58.138 2.229 1.177 0.600 0.898 0.542 CB 1.579 60 residues pruned to eliminate duplicates Z: 76 67.539 2.272 1.237 0.574 0.867 0.560 CB 1.649 76 residues pruned to eliminate duplicates Z: 24 15.878 1.937 0.846 0.418 0.696 0.522 CB 1.450 24 residues pruned to eliminate duplicates Z: 72 67.069 2.265 1.214 0.599 0.887 0.563 CB 1.628 72 residues pruned to eliminate duplicates Z: 75 66.095 2.253 1.182 0.564 0.878 0.486 CB 1.673 75 residues pruned to eliminate duplicates Z: 58 64.559 2.253 1.231 0.616 0.912 0.544 CB 1.671 58 residues pruned to eliminate duplicates Z: 77 71.721 2.276 1.198 0.585 0.895 0.513 CB 1.694 77 residues pruned to eliminate duplicates Z: 58 60.533 2.223 1.156 0.628 0.877 0.456 CB 1.691 58 residues pruned to eliminate duplicates Z: 73 65.201 2.281 1.155 0.601 0.847 0.569 CB 1.676 73 residues pruned to eliminate duplicates Z: 82 74.034 2.281 1.196 0.617 0.889 0.568 CB 1.654 82 residues pruned to eliminate duplicates Z: 71 68.238 2.278 1.122 0.621 0.871 0.571 CB 1.726 71 residues pruned to eliminate duplicates Z: 34 31.096 2.176 0.780 0.493 0.848 0.515 CB 1.659 34 residues pruned to eliminate duplicates Z: 22 10.724 1.893 0.724 0.353 0.667 0.381 CB 1.262 22 residues pruned to eliminate duplicates Z: 54 56.583 2.222 1.187 0.599 0.887 0.642 CB 1.642 54 residues pruned to eliminate duplicates Z: 34 25.572 2.149 0.887 0.409 0.818 0.485 CB 1.475 34 residues pruned to eliminate duplicates Z: 66 59.223 2.234 1.167 0.572 0.862 0.523 CB 1.642 66 residues pruned to eliminate duplicates Z: 26 28.071 2.222 0.927 0.416 0.880 0.560 CB 1.627 26 residues pruned to eliminate duplicates Z: 26 24.476 2.192 0.872 0.432 0.880 0.600 CB 1.453 26 residues pruned to eliminate duplicates Z: 24 19.665 2.163 0.836 0.434 0.826 0.522 CB 1.338 24 residues pruned to eliminate duplicates Z: 55 69.806 2.319 1.248 0.629 0.944 0.593 CA 1.710 55 residues pruned to eliminate duplicates Z: 24 24.352 2.207 0.930 0.401 0.870 0.565 CB 1.521 24 residues pruned to eliminate duplicates Z: 73 69.915 2.304 1.150 0.606 0.917 0.694 CB 1.641 73 residues pruned to eliminate duplicates Z: 18 18.954 2.206 0.785 0.471 0.765 0.588 CB 1.572 18 residues pruned to eliminate duplicates Z: 22 29.825 2.251 1.238 0.456 0.905 0.619 CB 1.494 22 residues pruned to eliminate duplicates Z: 25 29.883 2.169 1.077 0.437 0.958 0.667 CB 1.508 25 residues pruned to eliminate duplicates Z: 71 66.695 2.261 1.224 0.590 0.886 0.643 CB 1.641 71 residues pruned to eliminate duplicates Z: 26 28.807 2.172 1.080 0.445 0.920 0.640 CB 1.467 26 residues pruned to eliminate duplicates Z: 25 27.812 2.198 1.088 0.448 0.917 0.708 CB 1.424 25 residues pruned to eliminate duplicates Z: 61 63.812 2.246 1.252 0.621 0.867 0.600 CB 1.677 61 residues pruned to eliminate duplicates Z: 20 27.715 2.121 1.394 0.435 0.842 0.526 CA 1.591 20 residues pruned to eliminate duplicates Z: 26 22.119 2.115 1.041 0.367 0.920 0.520 CB 1.284 26 residues pruned to eliminate duplicates Z: 70 71.749 2.284 1.232 0.613 0.899 0.565 CB 1.695 70 residues pruned to eliminate duplicates Z: 30 27.165 2.131 1.119 0.431 0.828 0.517 CB 1.450 30 residues pruned to eliminate duplicates Z: 57 64.697 2.277 1.339 0.632 0.857 0.625 CB 1.673 57 residues pruned to eliminate duplicates Z: 58 63.929 2.270 1.202 0.627 0.877 0.596 CB 1.713 58 residues pruned to eliminate duplicates Z: 78 59.825 2.183 1.087 0.607 0.896 0.610 CB 1.508 38 residues pruned to eliminate duplicates Z: 6 5.927 1.661 0.914 0.391 0.800 0.800 C 1.170 6 residues pruned to eliminate duplicates Z: 58 62.559 2.270 1.185 0.623 0.877 0.596 CB 1.695 58 residues pruned to eliminate duplicates Z: 68 58.408 2.203 1.026 0.584 0.910 0.567 CB 1.620 68 residues pruned to eliminate duplicates Z: 71 65.788 2.292 1.133 0.609 0.900 0.586 CB 1.611 68 residues pruned to eliminate duplicates Z: 7 3.135 1.652 0.626 0.285 0.833 0.000 CA 0.728 7 residues pruned to eliminate duplicates Z: 68 62.905 2.278 0.994 0.607 0.881 0.582 CB 1.737 68 residues pruned to eliminate duplicates Z: 74 65.560 2.251 1.160 0.606 0.877 0.589 CB 1.628 72 residues pruned to eliminate duplicates Z: 7 5.588 1.898 0.803 0.189 0.667 0.333 CA 1.451 7 residues pruned to eliminate duplicates Z: 76 60.820 2.233 1.036 0.556 0.880 0.600 CB 1.662 76 residues pruned to eliminate duplicates Z: 57 62.479 2.258 1.205 0.640 0.893 0.607 CB 1.648 57 residues pruned to eliminate duplicates Z: 77 66.698 2.243 1.165 0.596 0.882 0.566 CB 1.631 77 residues pruned to eliminate duplicates Z: 53 62.935 2.226 1.284 0.631 0.904 0.558 CB 1.680 53 residues pruned to eliminate duplicates Z: 65 60.022 2.180 1.060 0.628 0.922 0.594 CB 1.606 65 residues pruned to eliminate duplicates Z: 57 62.512 2.236 1.263 0.635 0.875 0.607 CB 1.663 57 residues pruned to eliminate duplicates Z: 62 57.468 2.239 1.107 0.594 0.885 0.623 CB 1.611 62 residues pruned to eliminate duplicates Z: 77 62.872 2.245 1.048 0.584 0.882 0.566 CB 1.641 79 residues pruned to eliminate duplicates Z: 27 57.834 2.174 1.340 0.914 1.000 0.654 CA 1.578 27 residues pruned to eliminate duplicates Z: 89 67.989 2.264 1.056 0.569 0.875 0.545 CB 1.665 90 residues pruned to eliminate duplicates Z: 26 60.064 2.213 1.351 0.902 1.000 0.800 CA 1.647 26 residues pruned to eliminate duplicates Z: 77 66.763 2.237 1.179 0.578 0.895 0.526 CB 1.630 77 residues pruned to eliminate duplicates Z: 56 66.867 2.296 1.263 0.658 0.891 0.655 CB 1.682 56 residues pruned to eliminate duplicates Z: 60 61.787 2.295 1.079 0.625 0.881 0.542 CB 1.701 60 residues pruned to eliminate duplicates Z: 71 74.544 2.297 1.309 0.625 0.900 0.629 CB 1.660 71 residues pruned to eliminate duplicates Z: 56 74.824 2.284 1.351 0.655 0.945 0.727 CA 1.721 55 residues pruned to eliminate duplicates Z: 7 7.775 1.632 1.012 0.427 0.833 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 69 64.362 2.263 1.160 0.592 0.897 0.618 CB 1.629 69 residues pruned to eliminate duplicates Z: 32 28.835 2.190 0.893 0.480 0.774 0.452 CB 1.646 32 residues pruned to eliminate duplicates Z: 75 67.477 2.281 1.165 0.580 0.865 0.527 CB 1.701 75 residues pruned to eliminate duplicates Z: 16 17.013 2.111 0.638 0.452 0.867 0.400 CB 1.540 16 residues pruned to eliminate duplicates Z: 19 26.868 2.181 0.962 0.573 0.889 0.556 CB 1.552 19 residues pruned to eliminate duplicates Z: 14 17.127 1.924 0.887 0.509 0.846 0.692 CB 1.533 14 residues pruned to eliminate duplicates Z: 19 24.887 2.072 0.888 0.657 0.889 0.667 CB 1.458 19 residues pruned to eliminate duplicates Z: 22 20.675 2.062 0.984 0.486 0.762 0.619 CB 1.468 22 residues pruned to eliminate duplicates Z: 91 74.821 2.275 1.092 0.583 0.911 0.544 CB 1.680 91 residues pruned to eliminate duplicates Z: 19 29.551 2.238 0.971 0.599 0.889 0.444 CB 1.616 19 residues pruned to eliminate duplicates Z: 15 16.683 1.990 0.526 0.696 0.857 0.643 CB 1.433 15 residues pruned to eliminate duplicates Z: 76 63.656 2.226 1.068 0.660 0.880 0.640 CB 1.565 76 residues pruned to eliminate duplicates Z: 18 18.446 2.106 0.455 0.627 0.882 0.706 CB 1.469 43 residues pruned to eliminate duplicates Z: 11 21.251 2.273 0.506 0.825 0.900 0.800 CB 1.646 11 residues pruned to eliminate duplicates Z: 23 25.773 2.202 0.697 0.628 0.909 0.591 CB 1.435 23 residues pruned to eliminate duplicates Z: 23 23.800 2.245 0.591 0.657 0.818 0.545 CB 1.501 23 residues pruned to eliminate duplicates Z: 24 28.906 2.218 0.724 0.690 0.870 0.609 CB 1.524 24 residues pruned to eliminate duplicates Z: 23 28.176 2.293 0.636 0.626 0.909 0.591 CB 1.564 23 residues pruned to eliminate duplicates Z: 22 35.278 2.350 0.750 0.693 0.952 0.667 CB 1.647 22 residues pruned to eliminate duplicates Z: 22 26.597 2.296 0.858 0.654 0.810 0.524 CB 1.457 22 residues pruned to eliminate duplicates Z: 23 36.334 2.266 0.969 0.673 0.955 0.318 CB 1.551 23 residues pruned to eliminate duplicates Z: 22 29.085 2.337 0.792 0.679 0.857 0.667 CB 1.500 22 residues pruned to eliminate duplicates Z: 14 33.324 2.252 0.912 0.901 0.923 0.692 CB 1.659 14 residues pruned to eliminate duplicates Z: 13 11.821 2.247 0.464 0.390 0.833 0.333 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 11.953 2.121 0.323 0.521 1.000 0.455 CB 1.258 12 residues pruned to eliminate duplicates Z: 34 34.462 2.204 0.627 0.601 0.879 0.545 CB 1.730 34 residues pruned to eliminate duplicates Z: 22 23.299 2.178 0.389 0.639 0.905 0.476 CB 1.630 22 residues pruned to eliminate duplicates Z: 23 21.600 2.178 0.400 0.640 0.773 0.500 CB 1.714 23 residues pruned to eliminate duplicates Z: 83 47.520 2.106 0.691 0.600 0.902 0.585 CB 1.484 83 residues pruned to eliminate duplicates Z: 65 47.487 2.173 0.838 0.586 0.875 0.562 CB 1.564 47 residues pruned to eliminate duplicates Z: 6 3.123 1.755 0.739 0.141 0.600 0.200 CA 1.189 6 residues pruned to eliminate duplicates Z: 50 46.615 2.122 1.073 0.657 0.898 0.612 CB 1.457 50 residues pruned to eliminate duplicates Z: 35 44.715 2.189 0.961 0.797 0.971 0.706 CB 1.419 35 residues pruned to eliminate duplicates Z: 40 42.888 2.175 0.890 0.688 0.949 0.692 CB 1.482 40 residues pruned to eliminate duplicates Z: 54 44.187 2.110 0.942 0.647 0.925 0.642 CB 1.397 54 residues pruned to eliminate duplicates Z: 46 51.591 2.168 1.041 0.705 0.956 0.711 CB 1.510 46 residues pruned to eliminate duplicates Z: 52 46.470 2.126 1.016 0.659 0.922 0.608 CB 1.422 52 residues pruned to eliminate duplicates Z: 48 44.767 2.071 0.989 0.674 0.936 0.660 CB 1.442 48 residues pruned to eliminate duplicates Z: 44 50.068 2.162 0.976 0.761 0.953 0.628 CB 1.486 44 residues pruned to eliminate duplicates Z: 34 46.038 2.162 1.081 0.779 0.970 0.727 CB 1.436 34 residues pruned to eliminate duplicates Z: 52 46.500 2.105 0.967 0.671 0.961 0.706 CB 1.397 52 residues pruned to eliminate duplicates Z: 48 47.203 2.159 0.939 0.687 0.936 0.681 CB 1.480 48 residues pruned to eliminate duplicates Z: 44 50.039 2.211 0.972 0.671 1.000 0.628 CB 1.494 44 residues pruned to eliminate duplicates Z: 33 52.106 2.204 1.118 0.802 1.000 0.750 CB 1.516 33 residues pruned to eliminate duplicates Z: 45 52.396 2.169 1.051 0.742 0.955 0.727 CB 1.499 45 residues pruned to eliminate duplicates Z: 46 45.087 2.128 0.984 0.703 0.911 0.622 CB 1.453 46 residues pruned to eliminate duplicates Z: 58 42.930 2.123 0.861 0.608 0.895 0.561 CB 1.451 58 residues pruned to eliminate duplicates Z: 47 47.601 2.164 0.967 0.711 0.935 0.609 CB 1.457 47 residues pruned to eliminate duplicates Z: 47 51.248 2.172 1.111 0.698 0.935 0.652 CB 1.471 47 residues pruned to eliminate duplicates Z: 104 67.893 2.110 1.039 0.624 0.922 0.553 CB 1.499 233 residues pruned to eliminate duplicates Z: 35 50.403 2.237 1.127 0.796 0.971 0.676 CB 1.444 Z: 25 48.365 2.092 1.203 0.944 1.000 0.583 CB 1.483 25 residues pruned to eliminate duplicates Z: 25 48.390 2.193 1.196 0.948 0.958 0.875 CB 1.478 25 residues pruned to eliminate duplicates Z: 54 45.495 2.089 0.962 0.633 0.925 0.642 CB 1.456 34 residues pruned to eliminate duplicates Z: 26 46.097 2.145 1.079 0.912 1.000 0.720 CB 1.464 26 residues pruned to eliminate duplicates Z: 48 50.389 2.160 1.078 0.685 0.957 0.596 CB 1.444 55 residues pruned to eliminate duplicates Z: 26 44.575 2.142 1.102 0.905 0.960 0.640 CB 1.468 26 residues pruned to eliminate duplicates Z: 66 51.675 2.124 0.881 0.627 0.954 0.615 CB 1.493 47 residues pruned to eliminate duplicates Z: 26 46.160 2.144 1.074 0.904 1.000 0.600 CB 1.479 26 residues pruned to eliminate duplicates Z: 47 52.024 2.148 1.004 0.712 0.978 0.630 CB 1.502 47 residues pruned to eliminate duplicates Z: 26 45.814 2.161 1.027 0.890 1.000 0.680 CB 1.505 26 residues pruned to eliminate duplicates Z: 48 47.081 2.128 1.067 0.677 0.936 0.617 CB 1.417 48 residues pruned to eliminate duplicates Z: 47 51.230 2.143 1.009 0.700 0.957 0.696 CB 1.529 47 residues pruned to eliminate duplicates Z: 47 43.515 2.117 0.973 0.673 0.935 0.587 CB 1.400 47 residues pruned to eliminate duplicates Z: 54 47.001 2.129 0.891 0.636 0.925 0.623 CB 1.527 54 residues pruned to eliminate duplicates Z: 11 19.544 1.909 0.845 0.641 0.900 0.700 CB 1.709 11 residues pruned to eliminate duplicates Z: 48 47.285 2.131 1.063 0.695 0.936 0.617 CB 1.403 48 residues pruned to eliminate duplicates Z: 45 48.771 2.132 1.079 0.708 0.909 0.682 CB 1.510 45 residues pruned to eliminate duplicates Z: 51 46.391 2.108 1.006 0.645 0.960 0.620 CB 1.412 51 residues pruned to eliminate duplicates Z: 53 47.352 2.121 0.992 0.663 0.942 0.673 CB 1.417 53 residues pruned to eliminate duplicates Z: 6 5.470 1.654 0.374 0.380 1.000 0.800 CA 1.223 Z: 6 5.535 1.749 0.873 0.461 0.800 0.600 CB 0.982 Z: 7 4.410 1.511 1.122 0.322 1.000 0.167 CA 0.683 7 residues pruned to eliminate duplicates Z: 7 7.093 1.647 1.162 0.390 0.833 0.333 CA 1.097 Z: 6 4.756 1.735 0.534 0.423 0.600 0.600 C 1.443 6 residues pruned to eliminate duplicates Z: 46 37.727 2.198 0.686 0.580 0.867 0.578 CB 1.621 51 residues pruned to eliminate duplicates Z: 6 4.169 1.357 0.536 0.393 1.000 0.400 C 1.002 6 residues pruned to eliminate duplicates Z: 11 19.418 2.155 0.705 0.567 0.900 0.700 CA 1.740 11 residues pruned to eliminate duplicates Z: 25 19.336 2.047 0.903 0.495 0.708 0.500 CB 1.438 25 residues pruned to eliminate duplicates Z: 12 18.257 2.080 1.030 0.518 0.818 0.545 CA 1.565 12 residues pruned to eliminate duplicates Z: 13 19.389 2.090 1.133 0.492 0.750 0.583 CA 1.687 13 residues pruned to eliminate duplicates Z: 36 32.370 2.180 0.694 0.550 0.886 0.543 CB 1.592 36 residues pruned to eliminate duplicates Z: 33 36.760 2.198 0.673 0.636 0.938 0.562 CB 1.659 33 residues pruned to eliminate duplicates Z: 21 30.549 2.254 0.653 0.646 0.950 0.450 CB 1.683 21 residues pruned to eliminate duplicates Z: 20 21.169 1.990 0.531 0.620 0.895 0.737 CB 1.591 Z: 13 20.298 2.034 0.404 0.896 0.917 0.833 CA 1.603 13 residues pruned to eliminate duplicates Z: 34 36.013 2.206 0.705 0.568 0.909 0.545 CB 1.716 54 residues pruned to eliminate duplicates Z: 36 32.851 2.172 0.594 0.584 0.886 0.629 CB 1.670 36 residues pruned to eliminate duplicates Z: 22 25.695 2.214 0.426 0.628 0.952 0.571 CB 1.653 22 residues pruned to eliminate duplicates Z: 17 25.372 2.096 0.789 0.678 0.875 0.562 CA 1.641 Z: 13 22.157 2.092 0.510 0.911 0.917 0.750 CA 1.566 13 residues pruned to eliminate duplicates Z: 26 23.424 2.023 0.460 0.680 0.880 0.520 CB 1.528 43 residues pruned to eliminate duplicates Z: 14 20.664 1.960 0.712 0.795 0.846 0.538 CA 1.559 Z: 16 25.064 1.875 0.901 0.839 0.933 0.467 CA 1.453 14 residues pruned to eliminate duplicates Z: 15 27.310 1.950 0.823 0.884 0.929 0.643 CB 1.598 16 residues pruned to eliminate duplicates Z: 7 7.965 1.984 0.962 0.239 0.833 0.333 CA 1.356 7 residues pruned to eliminate duplicates Z: 20 11.063 1.826 0.903 0.262 0.789 0.368 CA 1.213 20 residues pruned to eliminate duplicates Z: 48 58.687 2.235 1.076 0.732 0.957 0.745 CB 1.565 48 residues pruned to eliminate duplicates Z: 65 40.347 2.052 0.819 0.573 0.891 0.562 CB 1.415 65 residues pruned to eliminate duplicates Z: 50 57.224 2.243 1.042 0.698 0.939 0.755 CB 1.587 61 residues pruned to eliminate duplicates Z: 30 33.136 2.043 0.751 0.836 0.931 0.724 CA 1.383 30 residues pruned to eliminate duplicates Z: 55 58.760 2.264 0.992 0.659 0.926 0.685 CB 1.652 83 residues pruned to eliminate duplicates Z: 25 46.626 2.209 0.835 0.944 1.000 0.792 CA 1.626 25 residues pruned to eliminate duplicates Z: 51 54.407 2.221 0.910 0.691 0.940 0.720 CB 1.620 51 residues pruned to eliminate duplicates Z: 66 50.706 2.165 0.849 0.609 0.908 0.708 CB 1.561 72 residues pruned to eliminate duplicates Z: 41 45.722 2.150 1.029 0.742 0.925 0.750 CB 1.443 41 residues pruned to eliminate duplicates Z: 39 50.469 2.175 1.014 0.719 0.947 0.763 CA 1.618 39 residues pruned to eliminate duplicates Z: 56 48.858 2.173 0.881 0.628 0.909 0.709 CB 1.572 56 residues pruned to eliminate duplicates Z: 57 47.451 2.150 0.955 0.641 0.893 0.714 CB 1.481 57 residues pruned to eliminate duplicates Z: 51 55.616 2.189 0.967 0.696 0.960 0.760 CB 1.591 51 residues pruned to eliminate duplicates Z: 52 52.341 2.226 0.925 0.658 0.922 0.725 CB 1.603 52 residues pruned to eliminate duplicates Z: 48 59.253 2.239 1.140 0.720 0.936 0.723 CB 1.579 48 residues pruned to eliminate duplicates Z: 50 48.753 2.204 0.981 0.687 0.898 0.673 CB 1.496 50 residues pruned to eliminate duplicates Z: 55 47.884 2.173 0.917 0.615 0.907 0.556 CB 1.546 55 residues pruned to eliminate duplicates Z: 75 53.529 2.168 0.914 0.588 0.878 0.514 CB 1.569 75 residues pruned to eliminate duplicates Z: 52 50.821 2.202 0.993 0.662 0.902 0.725 CB 1.547 52 residues pruned to eliminate duplicates Z: 51 56.161 2.227 0.998 0.690 0.920 0.720 CB 1.629 51 residues pruned to eliminate duplicates Z: 33 53.322 2.227 1.124 0.757 1.000 0.781 CB 1.586 33 residues pruned to eliminate duplicates Z: 72 59.116 2.200 1.026 0.602 0.901 0.606 CB 1.584 72 residues pruned to eliminate duplicates Z: 71 52.724 2.211 0.945 0.608 0.886 0.614 CB 1.493 71 residues pruned to eliminate duplicates Z: 77 49.049 2.164 0.870 0.565 0.882 0.592 CB 1.481 77 residues pruned to eliminate duplicates Z: 60 49.708 2.229 0.958 0.635 0.864 0.610 CB 1.512 60 residues pruned to eliminate duplicates Z: 57 53.999 2.146 0.998 0.638 0.929 0.679 CB 1.593 57 residues pruned to eliminate duplicates Z: 59 51.716 2.164 0.896 0.640 0.948 0.655 CB 1.532 59 residues pruned to eliminate duplicates Z: 36 54.125 2.239 1.172 0.769 0.943 0.743 CB 1.572 36 residues pruned to eliminate duplicates Z: 38 27.435 2.177 0.634 0.452 0.865 0.595 CB 1.540 38 residues pruned to eliminate duplicates Z: 65 58.410 2.193 0.980 0.595 0.906 0.625 CB 1.695 65 residues pruned to eliminate duplicates Z: 57 51.847 2.173 0.992 0.649 0.911 0.643 CB 1.529 57 residues pruned to eliminate duplicates Z: 52 53.774 2.180 1.035 0.668 0.922 0.588 CB 1.576 52 residues pruned to eliminate duplicates Z: 47 60.788 2.260 1.131 0.720 0.935 0.674 CB 1.632 47 residues pruned to eliminate duplicates Z: 48 53.711 2.209 1.225 0.680 0.872 0.596 CB 1.549 48 residues pruned to eliminate duplicates Z: 46 59.642 2.265 0.998 0.732 0.978 0.711 CB 1.630 46 residues pruned to eliminate duplicates Z: 53 50.938 2.179 0.984 0.651 0.923 0.673 CB 1.538 53 residues pruned to eliminate duplicates Z: 53 49.437 2.119 1.127 0.670 0.904 0.519 CB 1.439 53 residues pruned to eliminate duplicates Z: 19 9.471 1.817 0.445 0.385 0.833 0.556 CB 1.152 19 residues pruned to eliminate duplicates Z: 53 55.245 2.186 1.053 0.694 0.942 0.692 CB 1.517 53 residues pruned to eliminate duplicates Z: 70 56.776 2.222 1.045 0.614 0.870 0.594 CB 1.552 70 residues pruned to eliminate duplicates Z: 58 51.431 2.216 0.953 0.655 0.877 0.579 CB 1.553 58 residues pruned to eliminate duplicates Z: 60 54.029 2.224 1.003 0.640 0.898 0.661 CB 1.542 60 residues pruned to eliminate duplicates Z: 61 51.794 2.197 0.998 0.630 0.900 0.617 CB 1.498 61 residues pruned to eliminate duplicates Z: 60 52.570 2.239 0.974 0.663 0.864 0.644 CB 1.540 60 residues pruned to eliminate duplicates Z: 26 24.180 2.230 0.728 0.472 0.800 0.560 CB 1.615 26 residues pruned to eliminate duplicates Z: 23 21.052 2.211 0.552 0.494 0.818 0.545 CB 1.609 23 residues pruned to eliminate duplicates Z: 24 18.899 2.153 0.553 0.447 0.783 0.522 CB 1.590 24 residues pruned to eliminate duplicates Z: 34 27.379 2.208 0.787 0.471 0.818 0.545 CB 1.521 34 residues pruned to eliminate duplicates Z: 68 48.757 2.118 0.976 0.597 0.881 0.642 CB 1.474 68 residues pruned to eliminate duplicates Z: 81 53.970 2.190 0.921 0.607 0.875 0.512 CB 1.481 81 residues pruned to eliminate duplicates Z: 70 57.493 2.236 0.932 0.656 0.899 0.667 CB 1.543 70 residues pruned to eliminate duplicates Z: 14 17.391 2.203 0.752 0.487 0.769 0.615 CB 1.646 14 residues pruned to eliminate duplicates Z: 17 17.463 2.115 0.883 0.540 0.750 0.438 CB 1.406 17 residues pruned to eliminate duplicates Z: 18 18.263 2.185 0.944 0.498 0.765 0.412 CB 1.366 18 residues pruned to eliminate duplicates Z: 25 19.991 2.117 0.665 0.422 0.833 0.417 CB 1.507 25 residues pruned to eliminate duplicates Z: 13 13.053 1.994 0.631 0.472 0.833 0.417 CB 1.430 13 residues pruned to eliminate duplicates Z: 17 14.360 2.059 0.814 0.457 0.812 0.250 CB 1.237 17 residues pruned to eliminate duplicates Z: 27 21.985 2.120 0.839 0.501 0.769 0.462 CB 1.437 27 residues pruned to eliminate duplicates Z: 102 61.432 2.186 0.923 0.612 0.891 0.564 CB 1.467 102 residues pruned to eliminate duplicates Z: 80 58.387 2.216 0.989 0.613 0.899 0.570 CB 1.490 80 residues pruned to eliminate duplicates Z: 74 61.269 2.201 1.025 0.639 0.890 0.603 CB 1.587 74 residues pruned to eliminate duplicates Z: 23 28.439 2.160 0.949 0.587 0.864 0.682 CB 1.534 23 residues pruned to eliminate duplicates Z: 36 34.248 2.145 0.766 0.613 0.886 0.514 CB 1.550 36 residues pruned to eliminate duplicates Z: 50 36.863 2.167 0.699 0.589 0.837 0.531 CB 1.570 50 residues pruned to eliminate duplicates Z: 17 18.828 2.185 0.772 0.478 0.938 0.500 CB 1.326 17 residues pruned to eliminate duplicates Z: 50 42.446 2.144 0.842 0.624 0.918 0.551 CB 1.487 50 residues pruned to eliminate duplicates Z: 52 46.538 2.201 0.803 0.647 0.922 0.549 CB 1.553 52 residues pruned to eliminate duplicates Z: 27 24.405 2.124 0.594 0.587 0.846 0.538 CB 1.538 27 residues pruned to eliminate duplicates Z: 25 29.239 2.171 0.794 0.623 0.917 0.542 CB 1.489 25 residues pruned to eliminate duplicates Z: 16 14.906 2.142 0.588 0.434 0.867 0.467 CB 1.398 16 residues pruned to eliminate duplicates Z: 27 28.965 2.099 0.749 0.642 0.923 0.462 CB 1.467 27 residues pruned to eliminate duplicates Z: 26 28.639 2.154 0.727 0.621 0.920 0.560 CB 1.493 26 residues pruned to eliminate duplicates Z: 27 25.058 2.117 0.602 0.602 0.885 0.577 CB 1.487 27 residues pruned to eliminate duplicates Z: 30 26.556 2.064 0.699 0.584 0.862 0.448 CB 1.505 30 residues pruned to eliminate duplicates Z: 33 23.593 1.977 0.616 0.591 0.906 0.562 CB 1.320 33 residues pruned to eliminate duplicates Z: 27 28.947 2.084 0.742 0.625 0.923 0.538 CB 1.506 27 residues pruned to eliminate duplicates Z: 27 27.578 2.102 0.768 0.617 0.885 0.538 CB 1.473 27 residues pruned to eliminate duplicates Z: 28 27.314 2.122 0.718 0.560 0.926 0.444 CB 1.469 28 residues pruned to eliminate duplicates Z: 26 28.293 2.160 0.696 0.612 0.920 0.560 CB 1.509 26 residues pruned to eliminate duplicates Z: 28 27.715 2.085 0.807 0.598 0.889 0.481 CB 1.451 28 residues pruned to eliminate duplicates Z: 26 32.146 2.147 0.750 0.647 0.960 0.480 CB 1.554 26 residues pruned to eliminate duplicates Z: 27 27.932 2.133 0.717 0.593 0.885 0.615 CB 1.547 27 residues pruned to eliminate duplicates Z: 25 31.779 2.188 0.816 0.637 0.917 0.583 CB 1.567 25 residues pruned to eliminate duplicates Z: 26 30.745 2.140 0.768 0.640 0.960 0.480 CB 1.485 26 residues pruned to eliminate duplicates Z: 26 25.897 2.061 0.666 0.619 0.920 0.480 CB 1.466 26 residues pruned to eliminate duplicates Z: 25 29.597 2.169 0.794 0.664 0.875 0.542 CB 1.525 25 residues pruned to eliminate duplicates Z: 26 24.971 2.118 0.727 0.605 0.840 0.480 CB 1.472 26 residues pruned to eliminate duplicates Z: 60 52.744 2.154 0.953 0.661 0.983 0.475 CB 1.431 141 residues pruned to eliminate duplicates 356 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 6 D: 13 E: 115 F: 66 G: 28 H: 15 I: 95 CC for partial structure against native data = 34.26 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.498, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.576, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.701, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2602 peaks > 0.5 sigma used to seed fragment search Space for about 662 unique residues taking solvent into account 596 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 50.735 2.192 1.164 0.886 0.962 0.769 CB 1.574 B: 27 55.605 2.183 1.273 0.898 0.962 0.615 CA 1.635 27 residues pruned to eliminate duplicates C: 21 25.624 2.138 0.988 0.538 0.800 0.500 CB 1.622 D: 63 65.373 2.263 1.176 0.669 0.871 0.645 CB 1.656 48 residues pruned to eliminate duplicates E: 41 35.510 2.131 0.752 0.579 0.850 0.575 CB 1.640 F: 12 15.286 2.197 0.480 0.632 0.818 0.636 CB 1.530 12 residues pruned to eliminate duplicates G: 88 62.893 2.256 0.960 0.544 0.897 0.460 CB 1.629 63 residues pruned to eliminate duplicates H: 13 17.786 2.134 0.359 0.791 0.917 0.833 CB 1.496 I: 15 28.109 2.060 0.673 0.895 0.929 0.500 CB 1.683 J: 14 29.548 2.156 0.965 0.906 0.923 0.769 CB 1.491 13 residues pruned to eliminate duplicates K: 39 31.757 2.194 0.908 0.456 0.842 0.447 CB 1.528 30 residues pruned to eliminate duplicates L: 22 23.451 2.215 1.034 0.397 0.810 0.619 CA 1.564 22 residues pruned to eliminate duplicates M: 27 51.112 2.115 1.117 0.896 1.000 0.731 CA 1.604 27 residues pruned to eliminate duplicates N: 21 19.178 2.236 0.639 0.405 0.850 0.400 CA 1.521 21 residues pruned to eliminate duplicates O: 49 29.265 1.982 0.693 0.571 0.854 0.521 CB 1.375 16 residues pruned to eliminate duplicates P: 27 56.346 2.200 1.295 0.888 0.962 0.731 CB 1.640 27 residues pruned to eliminate duplicates Q: 7 7.117 2.070 0.620 0.414 0.667 0.667 CB 1.421 R: 12 25.811 2.300 0.695 0.844 0.909 0.909 CB 1.634 12 residues pruned to eliminate duplicates S: 64 67.402 2.282 1.214 0.634 0.889 0.587 CB 1.667 64 residues pruned to eliminate duplicates T: 27 46.176 2.181 1.018 0.883 1.000 0.654 CA 1.487 27 residues pruned to eliminate duplicates U: 70 68.103 2.302 1.150 0.616 0.870 0.522 CB 1.707 71 residues pruned to eliminate duplicates V: 11 13.619 2.040 1.027 0.531 0.700 0.500 CB 1.444 11 residues pruned to eliminate duplicates W: 39 30.823 2.073 0.571 0.627 0.895 0.500 CB 1.522 39 residues pruned to eliminate duplicates X: 26 46.753 2.204 1.073 0.907 1.000 0.840 CA 1.456 Y: 40 29.465 2.080 0.698 0.583 0.821 0.538 CB 1.503 40 residues pruned to eliminate duplicates Z: 26 31.713 2.203 0.736 0.611 0.920 0.520 CB 1.622 Z: 14 24.515 2.179 0.722 0.872 0.923 0.923 CB 1.431 14 residues pruned to eliminate duplicates Z: 27 47.265 2.295 0.996 0.867 0.923 0.808 CB 1.604 25 residues pruned to eliminate duplicates Z: 26 49.479 2.190 1.104 0.888 0.960 0.720 CB 1.612 26 residues pruned to eliminate duplicates Z: 18 24.715 2.234 0.770 0.630 0.824 0.588 CB 1.628 Z: 26 44.728 2.310 0.815 0.899 1.000 0.880 CB 1.526 26 residues pruned to eliminate duplicates Z: 65 68.125 2.272 1.140 0.634 0.875 0.547 CB 1.765 65 residues pruned to eliminate duplicates Z: 20 31.363 2.263 0.811 0.730 0.842 0.789 CA 1.695 20 residues pruned to eliminate duplicates Z: 28 42.499 2.240 0.955 0.831 0.889 0.704 CA 1.579 28 residues pruned to eliminate duplicates Z: 70 71.645 2.294 1.188 0.598 0.899 0.536 CB 1.741 69 residues pruned to eliminate duplicates Z: 31 19.416 2.038 0.786 0.373 0.733 0.267 CB 1.521 31 residues pruned to eliminate duplicates Z: 29 53.311 2.220 1.185 0.867 0.964 0.643 CA 1.576 28 residues pruned to eliminate duplicates Z: 27 42.369 2.163 0.782 0.939 1.000 0.923 CA 1.497 Z: 23 19.685 2.194 0.657 0.429 0.818 0.455 CB 1.518 23 residues pruned to eliminate duplicates Z: 37 29.471 1.951 0.906 0.734 0.917 0.694 CB 1.168 Z: 26 49.940 2.343 0.945 0.887 0.960 0.680 CA 1.647 26 residues pruned to eliminate duplicates Z: 34 68.061 2.281 1.314 0.792 1.000 0.697 CB 1.737 34 residues pruned to eliminate duplicates Z: 36 65.845 2.257 1.364 0.784 0.943 0.714 CB 1.723 36 residues pruned to eliminate duplicates Z: 16 11.601 2.003 0.694 0.342 0.667 0.467 CA 1.572 16 residues pruned to eliminate duplicates Z: 26 51.068 2.242 1.085 0.922 0.920 0.760 CA 1.670 26 residues pruned to eliminate duplicates Z: 27 50.732 2.202 1.140 0.912 0.962 0.731 CA 1.556 27 residues pruned to eliminate duplicates Z: 53 53.805 2.216 0.897 0.650 0.962 0.692 CB 1.605 27 residues pruned to eliminate duplicates Z: 28 48.477 2.276 0.980 0.848 0.963 0.778 CA 1.594 29 residues pruned to eliminate duplicates Z: 12 22.519 2.079 0.654 0.911 0.909 0.818 CA 1.539 12 residues pruned to eliminate duplicates Z: 16 25.484 2.026 0.509 0.863 1.000 0.733 CA 1.580 16 residues pruned to eliminate duplicates Z: 86 57.604 2.199 1.025 0.587 0.871 0.565 CB 1.482 57 residues pruned to eliminate duplicates Z: 12 9.520 1.742 0.364 0.448 1.000 0.455 CB 1.275 12 residues pruned to eliminate duplicates Z: 50 66.109 2.311 1.216 0.675 0.898 0.633 CB 1.747 50 residues pruned to eliminate duplicates Z: 27 40.164 2.138 0.827 0.893 0.962 0.846 CA 1.505 27 residues pruned to eliminate duplicates Z: 51 53.749 2.299 0.997 0.632 0.940 0.580 CB 1.556 51 residues pruned to eliminate duplicates Z: 74 67.975 2.280 1.202 0.573 0.890 0.548 CB 1.659 74 residues pruned to eliminate duplicates Z: 10 7.126 2.130 0.726 0.377 0.444 0.333 CA 1.658 10 residues pruned to eliminate duplicates Z: 27 50.339 2.151 1.100 0.927 1.000 0.923 CA 1.532 27 residues pruned to eliminate duplicates Z: 24 55.082 2.237 1.361 0.923 1.000 0.565 CB 1.528 24 residues pruned to eliminate duplicates Z: 50 61.080 2.334 1.069 0.680 0.939 0.490 CB 1.631 50 residues pruned to eliminate duplicates Z: 24 22.443 2.114 0.884 0.422 0.783 0.565 CB 1.628 24 residues pruned to eliminate duplicates Z: 26 57.580 2.341 1.090 0.904 1.000 0.840 CA 1.676 26 residues pruned to eliminate duplicates Z: 15 15.824 2.019 0.905 0.519 0.786 0.643 CB 1.373 15 residues pruned to eliminate duplicates Z: 28 38.846 2.085 0.722 0.945 1.000 0.926 CA 1.442 28 residues pruned to eliminate duplicates Z: 10 9.747 2.048 0.978 0.321 0.778 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 26 29.975 2.204 0.693 0.608 0.920 0.400 CB 1.576 26 residues pruned to eliminate duplicates Z: 10 7.659 2.029 0.351 0.460 0.667 0.444 CB 1.455 Z: 24 22.963 2.183 0.714 0.488 0.913 0.652 CB 1.418 24 residues pruned to eliminate duplicates Z: 22 22.820 2.213 0.983 0.405 0.810 0.571 CB 1.548 22 residues pruned to eliminate duplicates Z: 21 33.329 2.219 1.084 0.656 0.850 0.700 CB 1.640 19 residues pruned to eliminate duplicates Z: 24 51.080 2.321 1.164 0.867 0.957 0.826 CA 1.622 24 residues pruned to eliminate duplicates Z: 36 33.038 2.124 0.729 0.609 0.886 0.629 CB 1.548 36 residues pruned to eliminate duplicates Z: 16 28.431 1.991 0.657 0.896 1.000 0.800 CA 1.594 16 residues pruned to eliminate duplicates Z: 25 54.016 2.303 1.157 0.864 0.958 0.750 CB 1.697 25 residues pruned to eliminate duplicates Z: 52 53.949 2.309 1.103 0.657 0.882 0.549 CB 1.525 52 residues pruned to eliminate duplicates Z: 26 56.516 2.236 1.306 0.889 0.960 0.760 CA 1.644 26 residues pruned to eliminate duplicates Z: 21 29.228 2.165 1.027 0.623 0.850 0.550 CB 1.561 21 residues pruned to eliminate duplicates Z: 16 25.286 2.049 0.502 0.874 0.933 0.600 CB 1.654 16 residues pruned to eliminate duplicates Z: 56 52.633 2.185 1.027 0.658 0.927 0.636 CB 1.492 51 residues pruned to eliminate duplicates Z: 25 43.025 2.159 0.825 0.938 1.000 0.875 CA 1.550 25 residues pruned to eliminate duplicates Z: 15 19.783 2.031 0.505 0.788 0.857 0.786 CA 1.567 15 residues pruned to eliminate duplicates Z: 11 16.755 2.013 0.576 0.878 0.800 0.700 CA 1.516 11 residues pruned to eliminate duplicates Z: 9 7.200 1.888 0.372 0.202 0.875 0.375 N 1.600 9 residues pruned to eliminate duplicates Z: 27 45.144 2.249 0.936 0.869 0.962 0.808 CA 1.544 27 residues pruned to eliminate duplicates Z: 55 68.662 2.286 1.386 0.645 0.889 0.722 CB 1.684 56 residues pruned to eliminate duplicates Z: 70 54.120 2.169 1.004 0.554 0.928 0.638 CB 1.533 70 residues pruned to eliminate duplicates Z: 9 16.986 2.083 0.668 0.741 1.000 0.750 CB 1.393 Z: 22 27.427 2.116 0.961 0.550 0.905 0.619 CB 1.519 22 residues pruned to eliminate duplicates Z: 59 52.737 2.207 0.936 0.632 0.914 0.534 CB 1.567 77 residues pruned to eliminate duplicates Z: 28 25.333 1.966 1.044 0.554 0.852 0.481 CB 1.351 28 residues pruned to eliminate duplicates Z: 7 6.070 1.349 0.224 0.849 1.000 0.667 N 1.113 7 residues pruned to eliminate duplicates Z: 16 22.854 2.021 0.782 0.779 1.000 0.733 CA 1.281 Z: 13 21.914 2.220 0.771 0.874 0.833 0.750 CB 1.405 13 residues pruned to eliminate duplicates Z: 16 18.970 1.947 0.394 0.860 0.933 0.867 CA 1.421 16 residues pruned to eliminate duplicates Z: 26 55.598 2.232 1.264 0.907 0.960 0.760 CA 1.629 26 residues pruned to eliminate duplicates Z: 27 48.733 2.286 1.041 0.877 0.962 0.577 CB 1.547 27 residues pruned to eliminate duplicates Z: 15 23.847 2.237 1.142 0.564 0.857 0.500 CB 1.458 15 residues pruned to eliminate duplicates Z: 11 9.204 1.683 0.455 0.438 0.900 0.500 O 1.407 11 residues pruned to eliminate duplicates Z: 15 29.384 2.095 1.052 0.862 1.000 0.857 CB 1.341 15 residues pruned to eliminate duplicates Z: 23 17.147 2.181 0.672 0.321 0.773 0.318 CA 1.581 23 residues pruned to eliminate duplicates Z: 27 38.786 2.150 0.749 0.896 0.962 0.885 CA 1.508 27 residues pruned to eliminate duplicates Z: 88 72.569 2.290 1.124 0.592 0.897 0.575 CB 1.635 88 residues pruned to eliminate duplicates Z: 49 62.470 2.354 1.126 0.665 0.938 0.604 CB 1.649 49 residues pruned to eliminate duplicates Z: 66 60.825 2.301 0.988 0.642 0.923 0.569 CB 1.564 66 residues pruned to eliminate duplicates Z: 37 31.250 1.975 0.870 0.757 0.972 0.694 CB 1.154 37 residues pruned to eliminate duplicates Z: 18 16.829 2.059 0.839 0.424 0.765 0.529 CB 1.525 18 residues pruned to eliminate duplicates Z: 27 51.762 2.316 1.023 0.892 1.000 0.769 CB 1.557 27 residues pruned to eliminate duplicates Z: 8 21.130 2.016 1.601 0.622 0.857 0.571 CA 1.584 8 residues pruned to eliminate duplicates Z: 27 48.297 2.179 1.108 0.919 0.923 0.731 CA 1.574 27 residues pruned to eliminate duplicates Z: 11 4.693 1.704 -0.048 0.491 0.800 0.500 N 1.153 Z: 26 51.359 2.183 1.015 0.931 1.000 0.680 CA 1.632 26 residues pruned to eliminate duplicates Z: 21 28.956 2.294 1.016 0.669 0.750 0.700 CB 1.596 28 residues pruned to eliminate duplicates Z: 28 54.281 2.249 1.125 0.873 1.000 0.481 CA 1.592 28 residues pruned to eliminate duplicates Z: 32 31.102 2.150 0.861 0.461 0.935 0.419 CB 1.553 32 residues pruned to eliminate duplicates Z: 27 47.814 2.109 1.018 0.936 0.962 0.692 CB 1.595 27 residues pruned to eliminate duplicates Z: 26 26.997 2.086 0.573 0.649 0.920 0.560 CB 1.557 26 residues pruned to eliminate duplicates Z: 14 28.227 2.048 0.712 0.878 1.000 0.769 CB 1.620 14 residues pruned to eliminate duplicates Z: 50 59.606 2.337 1.201 0.667 0.898 0.592 CB 1.580 50 residues pruned to eliminate duplicates Z: 17 25.703 2.028 0.955 0.900 0.875 0.438 CB 1.323 17 residues pruned to eliminate duplicates Z: 8 8.233 2.188 0.125 0.791 0.571 0.429 CB 1.715 8 residues pruned to eliminate duplicates Z: 25 58.866 2.285 1.201 0.926 1.000 0.708 CA 1.675 25 residues pruned to eliminate duplicates Z: 8 10.567 1.962 0.902 0.534 0.714 0.571 N 1.449 8 residues pruned to eliminate duplicates Z: 25 51.206 2.215 1.071 0.914 0.958 0.708 CB 1.682 25 residues pruned to eliminate duplicates Z: 13 24.850 2.281 0.504 0.931 1.000 0.833 CB 1.461 13 residues pruned to eliminate duplicates Z: 16 17.739 1.859 0.404 0.780 1.000 0.667 CA 1.370 16 residues pruned to eliminate duplicates Z: 26 34.604 2.164 0.458 0.923 1.000 0.880 CA 1.541 26 residues pruned to eliminate duplicates Z: 7 3.374 1.849 0.242 0.246 0.667 0.500 C 1.207 Z: 9 10.848 1.939 0.559 0.699 0.875 0.625 CB 1.210 10 residues pruned to eliminate duplicates Z: 15 22.353 2.111 0.346 0.860 0.929 0.571 CB 1.664 15 residues pruned to eliminate duplicates Z: 13 7.171 1.805 0.315 0.381 0.750 0.333 CB 1.320 13 residues pruned to eliminate duplicates Z: 20 15.109 2.084 0.587 0.398 0.789 0.632 CB 1.478 20 residues pruned to eliminate duplicates Z: 22 22.179 2.197 0.583 0.677 0.857 0.714 CB 1.379 23 residues pruned to eliminate duplicates Z: 13 15.479 1.758 0.888 0.593 1.000 0.833 CB 1.232 9 residues pruned to eliminate duplicates Z: 28 42.818 2.124 0.940 0.889 0.926 0.778 CA 1.555 28 residues pruned to eliminate duplicates Z: 34 31.698 2.129 0.666 0.633 0.848 0.576 CB 1.618 34 residues pruned to eliminate duplicates Z: 52 49.491 2.325 0.966 0.662 0.882 0.647 CB 1.479 52 residues pruned to eliminate duplicates Z: 29 51.410 2.179 1.102 0.860 1.000 0.500 CB 1.560 29 residues pruned to eliminate duplicates Z: 15 27.024 2.173 0.925 0.857 0.857 0.571 CB 1.485 15 residues pruned to eliminate duplicates Z: 13 10.620 1.933 0.453 0.449 0.833 0.583 CB 1.380 13 residues pruned to eliminate duplicates Z: 27 45.632 2.121 0.929 0.944 1.000 0.808 CA 1.514 27 residues pruned to eliminate duplicates Z: 22 25.150 2.204 0.700 0.576 0.857 0.667 CB 1.589 19 residues pruned to eliminate duplicates Z: 15 19.942 1.755 0.571 0.901 1.000 0.857 CA 1.380 15 residues pruned to eliminate duplicates Z: 13 18.813 1.798 0.509 0.904 1.000 0.917 CA 1.425 13 residues pruned to eliminate duplicates Z: 24 48.930 2.337 1.163 0.886 0.913 0.739 CA 1.596 24 residues pruned to eliminate duplicates Z: 25 28.856 2.179 0.664 0.677 0.833 0.583 CA 1.656 25 residues pruned to eliminate duplicates Z: 12 20.824 2.017 0.648 0.826 1.000 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 27 42.492 2.149 0.911 0.915 0.923 0.731 CA 1.554 27 residues pruned to eliminate duplicates Z: 52 53.791 2.288 1.155 0.632 0.882 0.627 CB 1.529 52 residues pruned to eliminate duplicates Z: 16 21.884 1.983 0.778 0.866 1.000 0.800 CA 1.174 16 residues pruned to eliminate duplicates Z: 16 11.612 1.835 0.764 0.563 0.800 0.600 CB 1.089 16 residues pruned to eliminate duplicates Z: 27 43.802 2.150 0.832 0.917 1.000 0.692 CA 1.538 27 residues pruned to eliminate duplicates Z: 21 29.052 2.131 0.943 0.582 0.950 0.650 CB 1.526 21 residues pruned to eliminate duplicates Z: 26 22.759 2.127 0.557 0.605 0.800 0.400 CB 1.555 42 residues pruned to eliminate duplicates Z: 9 5.738 1.932 -0.139 0.530 0.875 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 7.928 1.710 0.551 0.513 0.857 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 26 49.514 2.232 1.147 0.894 0.920 0.680 CA 1.611 26 residues pruned to eliminate duplicates Z: 29 32.108 1.989 0.577 0.919 0.964 0.929 CA 1.414 29 residues pruned to eliminate duplicates Z: 71 56.275 2.263 0.960 0.615 0.900 0.671 CB 1.511 71 residues pruned to eliminate duplicates Z: 65 55.628 2.301 0.993 0.620 0.906 0.609 CB 1.494 65 residues pruned to eliminate duplicates Z: 8 10.003 1.759 1.092 0.633 0.714 0.714 CB 1.269 8 residues pruned to eliminate duplicates Z: 26 47.271 2.314 1.045 0.868 0.960 0.440 CB 1.520 26 residues pruned to eliminate duplicates Z: 23 20.355 2.187 0.706 0.521 0.818 0.636 CB 1.393 22 residues pruned to eliminate duplicates Z: 93 60.217 2.246 0.819 0.635 0.880 0.598 CB 1.537 69 residues pruned to eliminate duplicates Z: 27 39.310 2.067 0.804 0.905 0.962 0.846 CA 1.530 27 residues pruned to eliminate duplicates Z: 16 21.625 2.003 0.604 0.821 1.000 0.867 CA 1.316 14 residues pruned to eliminate duplicates Z: 31 23.531 2.163 0.777 0.480 0.767 0.467 CB 1.487 31 residues pruned to eliminate duplicates Z: 109 65.716 2.239 0.870 0.586 0.898 0.593 CB 1.548 111 residues pruned to eliminate duplicates Z: 11 24.320 2.333 0.608 0.923 1.000 0.900 CB 1.441 11 residues pruned to eliminate duplicates Z: 15 29.305 2.121 0.529 0.911 1.000 0.643 CB 1.711 15 residues pruned to eliminate duplicates Z: 58 46.936 2.171 0.860 0.649 0.912 0.667 CB 1.468 58 residues pruned to eliminate duplicates Z: 26 43.255 2.195 0.805 0.913 0.960 0.840 CA 1.609 26 residues pruned to eliminate duplicates Z: 29 37.289 2.049 0.846 0.895 0.929 0.786 CA 1.438 29 residues pruned to eliminate duplicates Z: 11 20.501 2.030 0.404 0.930 1.000 0.900 CA 1.591 11 residues pruned to eliminate duplicates Z: 50 50.995 2.338 0.903 0.654 0.898 0.592 CB 1.579 50 residues pruned to eliminate duplicates Z: 9 18.859 2.094 1.443 0.591 0.750 0.625 CA 1.593 9 residues pruned to eliminate duplicates Z: 34 34.872 2.152 0.722 0.576 0.939 0.485 CB 1.621 34 residues pruned to eliminate duplicates Z: 18 17.229 1.914 0.961 0.471 0.765 0.529 CB 1.499 18 residues pruned to eliminate duplicates Z: 31 30.645 2.230 0.703 0.535 0.867 0.567 CA 1.642 31 residues pruned to eliminate duplicates Z: 6 5.936 2.303 0.292 0.467 0.600 0.400 CB 1.537 6 residues pruned to eliminate duplicates Z: 17 13.116 1.995 0.762 0.374 0.688 0.562 CB 1.552 17 residues pruned to eliminate duplicates Z: 14 21.938 2.157 0.466 0.893 0.923 0.846 CB 1.496 14 residues pruned to eliminate duplicates Z: 21 23.967 2.265 0.730 0.577 0.800 0.550 CB 1.587 21 residues pruned to eliminate duplicates Z: 10 18.913 2.106 0.320 0.922 1.000 1.000 CA 1.594 10 residues pruned to eliminate duplicates Z: 26 45.210 2.206 0.786 0.913 1.000 0.760 CA 1.624 26 residues pruned to eliminate duplicates Z: 6 7.904 1.989 0.274 0.606 1.000 0.600 CB 1.260 Z: 11 9.593 1.947 0.474 0.516 0.800 0.600 CB 1.300 Z: 13 22.204 2.151 0.774 0.773 0.917 0.917 CB 1.439 13 residues pruned to eliminate duplicates Z: 68 58.265 2.298 1.018 0.615 0.881 0.627 CB 1.564 68 residues pruned to eliminate duplicates Z: 28 48.054 2.222 1.117 0.874 0.963 0.741 CB 1.486 28 residues pruned to eliminate duplicates Z: 14 16.163 1.876 0.526 0.816 1.000 0.769 CA 1.190 14 residues pruned to eliminate duplicates Z: 14 20.162 1.979 0.601 0.843 0.846 0.769 CB 1.553 14 residues pruned to eliminate duplicates Z: 13 21.628 2.004 0.698 0.835 1.000 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 24 24.982 2.190 0.554 0.713 0.870 0.696 CB 1.451 24 residues pruned to eliminate duplicates Z: 13 20.134 2.251 0.360 0.848 0.917 0.917 CB 1.536 13 residues pruned to eliminate duplicates Z: 9 12.361 1.877 0.578 0.579 1.000 0.750 CB 1.368 9 residues pruned to eliminate duplicates Z: 15 24.789 2.257 0.841 0.546 1.000 0.643 CB 1.524 15 residues pruned to eliminate duplicates Z: 58 66.958 2.279 1.153 0.634 0.930 0.684 CB 1.715 55 residues pruned to eliminate duplicates Z: 25 53.262 2.166 1.100 0.950 1.000 0.583 CB 1.649 25 residues pruned to eliminate duplicates Z: 10 11.864 2.011 0.681 0.450 1.000 0.556 CB 1.231 11 residues pruned to eliminate duplicates Z: 17 21.966 2.153 0.913 0.483 0.875 0.625 CB 1.550 17 residues pruned to eliminate duplicates Z: 69 69.072 2.315 1.197 0.619 0.897 0.515 CB 1.641 69 residues pruned to eliminate duplicates Z: 20 19.477 2.074 0.744 0.471 0.895 0.579 CB 1.421 20 residues pruned to eliminate duplicates Z: 15 3.689 1.574 0.387 0.245 0.571 0.357 N 1.060 4 residues pruned to eliminate duplicates Z: 11 16.093 2.215 1.220 0.518 0.700 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 18.684 1.926 0.598 0.828 1.000 0.545 CA 1.378 12 residues pruned to eliminate duplicates Z: 23 32.267 2.223 0.636 0.718 0.909 0.591 CB 1.708 24 residues pruned to eliminate duplicates Z: 11 16.509 1.770 1.013 0.701 0.900 0.700 CB 1.356 Z: 27 25.869 2.106 0.718 0.605 0.846 0.231 CB 1.500 27 residues pruned to eliminate duplicates Z: 16 9.283 1.607 0.808 0.461 0.867 0.467 CB 0.990 16 residues pruned to eliminate duplicates Z: 16 29.308 2.039 0.711 0.849 1.000 0.467 CA 1.608 15 residues pruned to eliminate duplicates Z: 65 64.679 2.287 1.152 0.580 0.891 0.578 CB 1.708 65 residues pruned to eliminate duplicates Z: 52 54.895 2.232 0.972 0.689 0.902 0.667 CB 1.629 52 residues pruned to eliminate duplicates Z: 23 53.969 2.226 1.167 0.960 1.000 0.409 CB 1.634 23 residues pruned to eliminate duplicates Z: 49 49.991 2.203 0.794 0.708 0.917 0.750 CB 1.648 49 residues pruned to eliminate duplicates Z: 17 16.355 2.041 0.629 0.443 0.812 0.625 CB 1.605 17 residues pruned to eliminate duplicates Z: 22 27.307 2.260 0.786 0.702 0.905 0.667 CB 1.357 22 residues pruned to eliminate duplicates Z: 14 18.868 1.985 0.409 0.875 1.000 0.846 CA 1.362 14 residues pruned to eliminate duplicates Z: 18 23.237 2.109 0.583 0.738 0.824 0.647 CB 1.656 18 residues pruned to eliminate duplicates Z: 8 9.698 1.754 1.016 0.519 0.857 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 7 2.843 1.755 -0.261 0.352 0.833 0.500 CB 1.261 Z: 25 31.601 2.142 0.675 0.701 0.917 0.458 CB 1.634 25 residues pruned to eliminate duplicates Z: 9 7.769 1.941 -0.212 0.694 1.000 0.625 C 1.503 Z: 6 9.749 1.900 0.928 0.506 0.800 0.800 C 1.479 7 residues pruned to eliminate duplicates Z: 57 58.270 2.284 1.038 0.620 0.893 0.518 CB 1.673 57 residues pruned to eliminate duplicates Z: 13 35.417 2.258 1.072 0.909 1.000 0.500 CB 1.551 13 residues pruned to eliminate duplicates Z: 27 32.962 2.129 0.468 0.905 0.962 0.808 CA 1.531 27 residues pruned to eliminate duplicates Z: 9 11.358 1.933 0.529 0.802 1.000 0.750 CB 1.044 16 residues pruned to eliminate duplicates Z: 16 25.937 1.971 0.990 0.830 1.000 0.533 CA 1.284 16 residues pruned to eliminate duplicates Z: 47 36.006 2.103 0.807 0.537 0.913 0.674 CB 1.475 47 residues pruned to eliminate duplicates Z: 10 16.431 2.168 0.485 0.714 0.889 0.667 CA 1.577 10 residues pruned to eliminate duplicates Z: 12 9.351 1.839 0.589 0.433 0.909 0.545 CB 1.138 10 residues pruned to eliminate duplicates Z: 71 51.004 2.201 0.936 0.605 0.857 0.657 CB 1.510 79 residues pruned to eliminate duplicates Z: 28 39.376 2.093 0.764 0.927 0.963 0.926 CA 1.493 28 residues pruned to eliminate duplicates Z: 15 26.948 2.059 0.602 0.914 1.000 0.571 CB 1.545 15 residues pruned to eliminate duplicates Z: 7 2.952 1.616 -0.346 0.663 1.000 0.667 CB 0.980 Z: 52 33.002 1.813 0.876 0.644 0.961 0.706 CB 1.236 50 residues pruned to eliminate duplicates Z: 25 27.741 1.897 0.701 0.940 1.000 0.917 CB 1.219 25 residues pruned to eliminate duplicates Z: 26 20.003 2.079 0.427 0.467 0.920 0.600 CB 1.516 26 residues pruned to eliminate duplicates Z: 9 6.103 1.628 0.601 0.384 0.875 0.500 N 1.070 7 residues pruned to eliminate duplicates Z: 66 57.200 2.170 1.146 0.603 0.862 0.554 CB 1.604 66 residues pruned to eliminate duplicates Z: 26 58.906 2.362 1.218 0.866 1.000 0.640 CA 1.646 26 residues pruned to eliminate duplicates Z: 11 14.177 2.143 0.868 0.426 0.800 0.600 CB 1.511 11 residues pruned to eliminate duplicates Z: 30 40.757 2.114 0.941 0.858 0.931 0.552 CA 1.459 30 residues pruned to eliminate duplicates Z: 23 18.200 2.071 0.657 0.375 0.864 0.591 CB 1.495 23 residues pruned to eliminate duplicates Z: 11 13.553 1.712 0.921 0.694 0.900 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 17 19.926 1.903 0.814 0.768 0.938 0.688 CA 1.214 17 residues pruned to eliminate duplicates Z: 95 57.775 2.219 0.871 0.608 0.862 0.574 CB 1.503 95 residues pruned to eliminate duplicates Z: 9 3.926 1.715 0.304 0.307 0.625 0.250 CB 1.231 Z: 37 30.387 2.165 0.577 0.540 0.889 0.472 CB 1.604 37 residues pruned to eliminate duplicates Z: 35 39.705 2.222 1.246 0.469 0.882 0.647 CB 1.596 34 residues pruned to eliminate duplicates Z: 75 65.452 2.274 1.093 0.579 0.892 0.608 CB 1.660 75 residues pruned to eliminate duplicates Z: 10 12.926 2.050 0.816 0.536 0.889 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 45 64.890 2.348 1.207 0.714 0.955 0.614 CB 1.629 45 residues pruned to eliminate duplicates Z: 10 14.473 1.875 0.683 0.597 1.000 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 8 5.636 1.758 0.301 0.379 0.714 0.429 O 1.482 Z: 25 27.776 1.878 0.782 0.933 1.000 0.958 CB 1.182 25 residues pruned to eliminate duplicates Z: 25 26.019 1.894 0.709 0.919 0.958 0.917 CB 1.207 25 residues pruned to eliminate duplicates Z: 27 43.204 2.278 0.901 0.866 0.923 0.692 CA 1.552 27 residues pruned to eliminate duplicates Z: 61 50.367 2.209 0.758 0.630 0.933 0.633 CB 1.587 61 residues pruned to eliminate duplicates Z: 12 23.425 2.248 0.751 0.857 0.909 0.818 CB 1.455 12 residues pruned to eliminate duplicates Z: 16 20.216 1.982 0.494 0.794 1.000 0.667 CA 1.362 16 residues pruned to eliminate duplicates Z: 13 10.970 1.812 0.294 0.574 1.000 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 22 23.688 1.828 0.647 0.926 1.000 0.857 CB 1.204 22 residues pruned to eliminate duplicates Z: 16 23.202 2.011 0.730 0.873 1.000 0.933 CA 1.254 16 residues pruned to eliminate duplicates Z: 7 8.911 1.851 0.598 0.496 0.833 0.500 CA 1.482 6 residues pruned to eliminate duplicates Z: 28 39.945 2.064 0.828 0.917 1.000 0.926 CA 1.438 28 residues pruned to eliminate duplicates Z: 8 4.005 1.611 -0.012 0.701 0.857 0.857 CB 0.924 Z: 26 49.902 2.304 0.955 0.879 1.000 0.800 CA 1.607 26 residues pruned to eliminate duplicates Z: 19 17.150 2.145 0.823 0.487 0.778 0.611 CB 1.346 21 residues pruned to eliminate duplicates Z: 10 17.821 1.844 0.831 0.719 1.000 0.667 CB 1.443 10 residues pruned to eliminate duplicates Z: 26 25.099 1.827 0.605 0.923 1.000 0.880 CB 1.203 26 residues pruned to eliminate duplicates Z: 11 12.854 1.803 0.868 0.506 1.000 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 16.361 1.948 0.634 0.791 1.000 0.714 CB 1.504 9 residues pruned to eliminate duplicates Z: 11 6.834 1.838 0.809 0.374 0.700 0.400 CB 1.063 11 residues pruned to eliminate duplicates Z: 73 48.548 2.225 0.898 0.606 0.819 0.583 CB 1.494 73 residues pruned to eliminate duplicates Z: 26 63.532 2.341 1.242 0.925 1.000 0.760 CB 1.699 26 residues pruned to eliminate duplicates Z: 26 56.075 2.315 1.196 0.896 1.000 0.640 CB 1.581 26 residues pruned to eliminate duplicates Z: 28 41.952 2.062 0.869 0.928 1.000 0.556 CA 1.467 28 residues pruned to eliminate duplicates Z: 15 24.976 2.029 0.811 0.845 0.929 0.286 CA 1.454 15 residues pruned to eliminate duplicates Z: 25 31.312 1.909 0.947 0.931 1.000 0.625 CB 1.202 25 residues pruned to eliminate duplicates Z: 27 56.814 2.192 1.301 0.898 1.000 0.731 CB 1.580 27 residues pruned to eliminate duplicates Z: 53 52.854 2.198 1.018 0.657 0.923 0.654 CB 1.547 53 residues pruned to eliminate duplicates Z: 14 23.847 1.956 0.878 0.867 0.846 0.615 CB 1.557 14 residues pruned to eliminate duplicates Z: 6 5.401 1.858 -0.207 0.840 1.000 0.800 CB 1.222 Z: 95 62.688 2.226 0.838 0.614 0.915 0.596 CB 1.550 96 residues pruned to eliminate duplicates Z: 22 31.995 2.186 0.958 0.849 0.810 0.286 CB 1.494 22 residues pruned to eliminate duplicates Z: 15 29.065 2.019 0.839 0.927 0.929 0.429 CB 1.578 15 residues pruned to eliminate duplicates Z: 25 31.052 1.904 0.950 0.923 1.000 0.667 CB 1.200 25 residues pruned to eliminate duplicates Z: 12 13.722 2.075 1.144 0.413 0.727 0.545 CB 1.400 14 residues pruned to eliminate duplicates Z: 52 54.851 2.216 1.037 0.680 0.922 0.647 CB 1.564 64 residues pruned to eliminate duplicates Z: 16 7.844 1.613 0.672 0.382 0.867 0.600 CB 0.982 16 residues pruned to eliminate duplicates Z: 15 17.320 1.701 0.649 0.808 1.000 0.929 CB 1.262 14 residues pruned to eliminate duplicates Z: 8 6.040 1.808 -0.258 0.566 1.000 0.429 CB 1.597 Z: 28 19.939 2.023 0.750 0.443 0.889 0.630 CB 1.294 26 residues pruned to eliminate duplicates Z: 17 22.555 1.936 0.577 0.794 1.000 0.500 CA 1.427 17 residues pruned to eliminate duplicates Z: 28 22.174 2.091 0.922 0.422 0.815 0.556 CB 1.414 28 residues pruned to eliminate duplicates Z: 14 15.348 1.933 0.870 0.515 0.923 0.615 CB 1.257 Z: 7 2.506 1.578 0.416 0.261 0.667 0.333 CB 0.902 7 residues pruned to eliminate duplicates Z: 57 51.176 2.157 1.019 0.642 0.911 0.679 CB 1.511 50 residues pruned to eliminate duplicates Z: 12 18.408 1.932 0.919 0.847 0.909 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 26 46.240 2.199 0.865 0.942 1.000 0.960 CA 1.564 26 residues pruned to eliminate duplicates Z: 29 39.017 2.176 0.731 0.849 1.000 0.750 CA 1.451 29 residues pruned to eliminate duplicates Z: 15 29.040 2.096 0.760 0.890 0.857 0.429 CA 1.766 15 residues pruned to eliminate duplicates Z: 27 55.333 2.171 1.251 0.927 1.000 0.731 CA 1.556 27 residues pruned to eliminate duplicates Z: 10 5.524 1.743 -0.079 0.699 0.889 0.667 CB 1.076 Z: 15 19.652 1.932 0.604 0.880 0.929 0.857 CA 1.323 14 residues pruned to eliminate duplicates Z: 7 4.196 1.729 -0.209 0.646 0.833 0.667 N 1.311 7 residues pruned to eliminate duplicates Z: 21 24.485 1.812 1.000 0.876 0.950 0.700 CB 1.156 21 residues pruned to eliminate duplicates Z: 7 5.052 1.826 -0.100 0.584 0.833 0.500 CB 1.389 Z: 24 17.472 2.060 0.561 0.505 0.739 0.478 CB 1.525 24 residues pruned to eliminate duplicates Z: 11 12.753 1.851 0.652 0.477 0.900 0.600 CB 1.501 11 residues pruned to eliminate duplicates Z: 9 3.208 1.517 -0.053 0.486 0.875 0.625 CB 0.915 8 residues pruned to eliminate duplicates 7 1.895 1.397 0.822 0.487 0.667 0.500 CB 0.462 ? Z: 12 9.536 1.824 1.048 0.320 0.727 0.636 CB 1.291 12 residues pruned to eliminate duplicates Z: 57 51.876 2.164 0.923 0.650 0.911 0.786 CB 1.590 57 residues pruned to eliminate duplicates Z: 27 42.583 2.126 0.843 0.904 0.962 0.885 CA 1.580 27 residues pruned to eliminate duplicates Z: 9 18.071 2.276 0.752 0.598 0.875 0.750 CA 1.669 9 residues pruned to eliminate duplicates Z: 67 60.135 2.268 1.084 0.600 0.879 0.636 CB 1.621 67 residues pruned to eliminate duplicates Z: 7 12.595 1.666 0.787 0.800 1.000 0.833 CB 1.329 Z: 11 5.367 1.580 0.241 0.508 0.800 0.500 CB 1.073 3 residues pruned to eliminate duplicates Z: 9 4.092 1.622 0.179 0.419 0.750 0.625 CB 1.097 Z: 25 57.094 2.203 1.288 0.933 1.000 0.708 CA 1.613 25 residues pruned to eliminate duplicates 6 1.829 1.450 -0.239 0.322 1.000 0.600 CB 0.901 ? Z: 6 5.229 1.927 -0.271 0.600 1.000 0.600 N 1.513 Z: 14 20.839 2.073 0.420 0.870 1.000 0.692 CB 1.433 14 residues pruned to eliminate duplicates Z: 9 8.998 1.685 0.585 0.616 0.875 0.750 CB 1.220 Z: 23 32.259 2.170 0.763 0.696 0.955 0.591 CB 1.575 23 residues pruned to eliminate duplicates Z: 9 12.941 1.880 0.675 0.675 0.875 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 25 24.816 1.884 0.674 0.925 1.000 0.875 CB 1.127 25 residues pruned to eliminate duplicates Z: 8 5.339 1.743 -0.068 0.609 1.000 0.714 CB 1.121 7 residues pruned to eliminate duplicates Z: 27 48.033 2.290 0.835 0.912 1.000 0.808 CA 1.588 27 residues pruned to eliminate duplicates Z: 13 18.276 2.232 0.717 0.624 0.917 0.583 CB 1.337 13 residues pruned to eliminate duplicates Z: 25 28.804 1.871 1.077 0.891 0.958 0.750 CB 1.135 25 residues pruned to eliminate duplicates Z: 87 56.832 2.249 0.976 0.603 0.860 0.547 CB 1.452 87 residues pruned to eliminate duplicates Z: 14 22.804 1.962 0.725 0.834 1.000 0.462 CB 1.400 16 residues pruned to eliminate duplicates Z: 25 29.353 1.897 0.808 0.940 1.000 0.917 CB 1.213 25 residues pruned to eliminate duplicates Z: 31 10.794 1.808 0.488 0.291 0.833 0.400 CB 1.111 31 residues pruned to eliminate duplicates Z: 29 40.756 2.036 0.901 0.903 0.964 0.750 CB 1.471 29 residues pruned to eliminate duplicates Z: 25 57.977 2.253 1.255 0.918 1.000 0.708 CA 1.642 25 residues pruned to eliminate duplicates Z: 7 5.333 1.647 0.608 0.546 0.833 0.667 CB 0.943 Z: 24 61.137 2.280 1.297 0.918 1.000 0.696 CB 1.716 24 residues pruned to eliminate duplicates Z: 12 21.549 1.914 0.581 0.929 1.000 0.818 CB 1.503 12 residues pruned to eliminate duplicates Z: 11 10.307 1.902 0.660 0.509 0.700 0.700 CB 1.462 Z: 26 37.392 2.106 0.715 0.931 0.960 0.880 CB 1.506 26 residues pruned to eliminate duplicates Z: 9 7.729 1.795 1.104 0.540 0.875 0.625 CB 0.795 9 residues pruned to eliminate duplicates Z: 6 13.796 2.203 0.943 0.552 1.000 0.600 CB 1.370 6 residues pruned to eliminate duplicates Z: 23 22.182 2.082 0.938 0.521 0.773 0.545 CB 1.486 23 residues pruned to eliminate duplicates 7 1.309 1.702 0.716 0.346 0.500 0.500 CB 0.433 ? Z: 8 5.035 1.448 0.801 0.354 0.857 0.571 CB 0.997 Z: 56 53.263 2.252 1.083 0.600 0.855 0.509 CB 1.628 56 residues pruned to eliminate duplicates Z: 24 24.749 1.863 0.675 0.922 1.000 0.870 CB 1.162 24 residues pruned to eliminate duplicates Z: 56 55.246 2.228 1.039 0.641 0.891 0.600 CB 1.613 63 residues pruned to eliminate duplicates Z: 41 29.476 2.008 0.564 0.553 0.925 0.575 CB 1.524 41 residues pruned to eliminate duplicates Z: 7 3.948 1.671 0.218 0.566 0.833 0.833 CB 0.891 Z: 11 4.133 1.560 0.597 0.381 0.600 0.500 CB 0.992 8 residues pruned to eliminate duplicates Z: 11 11.320 1.944 0.589 0.555 0.900 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 6 3.505 1.589 0.525 0.665 0.800 0.400 CB 0.694 6 residues pruned to eliminate duplicates Z: 13 18.802 2.190 0.406 0.854 0.917 0.667 CB 1.420 13 residues pruned to eliminate duplicates Z: 14 6.891 1.686 0.483 0.299 0.692 0.231 N 1.383 14 residues pruned to eliminate duplicates Z: 16 23.367 2.023 1.028 0.433 0.933 0.533 CA 1.689 16 residues pruned to eliminate duplicates Z: 25 25.702 2.184 0.902 0.463 0.833 0.625 CB 1.573 39 residues pruned to eliminate duplicates Z: 8 3.794 1.628 -0.139 0.516 0.714 0.714 O 1.411 Z: 20 29.851 2.167 1.030 0.625 0.895 0.579 CB 1.547 20 residues pruned to eliminate duplicates Z: 6 10.723 1.989 0.730 0.658 0.800 0.800 CA 1.505 6 residues pruned to eliminate duplicates Z: 12 12.050 1.652 0.950 0.553 0.909 0.727 N 1.178 10 residues pruned to eliminate duplicates Z: 36 32.202 1.990 0.930 0.700 0.943 0.571 CB 1.252 43 residues pruned to eliminate duplicates Z: 25 25.535 2.061 0.492 0.714 0.875 0.708 CA 1.596 24 residues pruned to eliminate duplicates Z: 26 24.581 2.133 0.931 0.520 0.880 0.600 CB 1.329 26 residues pruned to eliminate duplicates Z: 19 12.325 1.869 0.670 0.417 0.833 0.556 CB 1.218 19 residues pruned to eliminate duplicates Z: 48 54.232 2.238 1.031 0.708 0.894 0.681 CB 1.613 48 residues pruned to eliminate duplicates Z: 26 54.505 2.172 1.076 0.945 1.000 0.600 CB 1.673 26 residues pruned to eliminate duplicates Z: 16 23.593 1.974 0.792 0.799 0.933 0.600 CA 1.421 16 residues pruned to eliminate duplicates Z: 23 25.367 2.049 0.753 0.576 0.955 0.409 CB 1.466 23 residues pruned to eliminate duplicates Z: 27 55.444 2.181 1.202 0.902 1.000 0.615 CA 1.614 27 residues pruned to eliminate duplicates Z: 25 30.833 1.905 0.875 0.943 1.000 0.708 CB 1.221 25 residues pruned to eliminate duplicates Z: 24 30.564 1.918 0.868 0.941 1.000 0.870 CB 1.235 24 residues pruned to eliminate duplicates 6 1.814 1.254 0.674 0.318 0.600 0.200 CB 0.788 ? Z: 11 2.945 1.466 0.206 0.271 0.700 0.600 N 0.976 Z: 7 4.285 1.578 0.406 0.726 0.833 0.833 CB 0.772 8 residues pruned to eliminate duplicates Z: 37 33.223 2.217 0.607 0.568 0.861 0.528 CA 1.690 37 residues pruned to eliminate duplicates Z: 49 31.003 1.827 0.891 0.642 0.917 0.708 CB 1.237 49 residues pruned to eliminate duplicates Z: 11 9.610 1.842 0.321 0.536 0.900 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 6 4.479 1.888 -0.132 0.550 0.800 0.600 CB 1.456 6 residues pruned to eliminate duplicates Z: 16 25.551 2.024 0.939 0.799 1.000 0.600 CA 1.295 16 residues pruned to eliminate duplicates Z: 24 31.640 1.895 1.075 0.926 1.000 0.696 CB 1.177 24 residues pruned to eliminate duplicates Z: 15 15.939 2.305 0.588 0.469 0.857 0.429 CB 1.401 15 residues pruned to eliminate duplicates Z: 9 7.986 1.712 0.475 0.589 0.875 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 25 25.363 1.869 0.619 0.939 1.000 0.917 CB 1.189 25 residues pruned to eliminate duplicates Z: 14 9.737 1.581 0.577 0.608 0.923 0.615 CB 1.059 14 residues pruned to eliminate duplicates Z: 7 2.083 1.665 0.215 0.311 0.833 0.500 CB 0.622 Z: 8 3.001 1.601 0.480 0.394 0.571 0.286 CB 0.937 Z: 12 8.909 1.739 0.422 0.526 1.000 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 11 5.310 1.654 1.000 0.309 0.700 0.400 CB 0.896 11 residues pruned to eliminate duplicates Z: 16 22.656 1.943 0.799 0.877 0.933 0.867 CA 1.302 16 residues pruned to eliminate duplicates Z: 28 47.489 2.141 1.167 0.896 0.926 0.519 CA 1.523 28 residues pruned to eliminate duplicates Z: 6 3.136 1.584 0.075 0.629 0.800 0.600 CB 0.911 6 residues pruned to eliminate duplicates Z: 7 4.957 1.815 -0.286 0.651 1.000 0.667 CB 1.358 7 residues pruned to eliminate duplicates Z: 26 46.378 2.166 1.204 0.896 0.880 0.560 CB 1.581 26 residues pruned to eliminate duplicates Z: 25 28.609 1.881 0.798 0.911 1.000 0.708 CB 1.223 25 residues pruned to eliminate duplicates Z: 25 29.065 1.891 0.740 0.944 1.000 0.875 CB 1.249 25 residues pruned to eliminate duplicates Z: 61 58.811 2.184 1.143 0.599 0.900 0.617 CB 1.640 61 residues pruned to eliminate duplicates Z: 11 4.832 1.559 0.565 0.374 0.700 0.400 CB 1.024 11 residues pruned to eliminate duplicates Z: 36 25.003 1.887 0.825 0.629 0.857 0.486 CB 1.268 36 residues pruned to eliminate duplicates Z: 9 9.756 1.844 0.447 0.626 1.000 0.750 CA 1.148 8 residues pruned to eliminate duplicates Z: 21 26.683 2.228 0.582 0.629 0.850 0.550 CA 1.763 21 residues pruned to eliminate duplicates Z: 13 6.583 1.802 0.376 0.481 0.750 0.583 CB 1.042 Z: 8 6.592 1.632 0.148 0.656 1.000 0.429 CB 1.151 6 residues pruned to eliminate duplicates Z: 16 11.732 2.024 0.892 0.528 0.733 0.733 CB 1.049 16 residues pruned to eliminate duplicates Z: 11 16.690 1.959 0.292 0.909 1.000 0.900 CA 1.481 11 residues pruned to eliminate duplicates Z: 15 24.902 2.015 0.649 0.899 0.929 0.786 CB 1.542 15 residues pruned to eliminate duplicates Z: 15 27.329 1.984 0.893 0.852 0.929 0.643 CA 1.549 15 residues pruned to eliminate duplicates Z: 9 5.548 1.554 1.200 0.448 0.875 0.625 CB 0.692 9 residues pruned to eliminate duplicates Z: 27 49.251 2.263 1.267 0.839 0.923 0.346 CB 1.523 27 residues pruned to eliminate duplicates Z: 9 18.211 2.183 0.679 0.613 1.000 0.750 CB 1.579 9 residues pruned to eliminate duplicates Z: 15 10.515 1.962 0.591 0.366 0.786 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 23 29.901 2.174 0.648 0.696 0.909 0.727 CB 1.637 23 residues pruned to eliminate duplicates Z: 11 14.399 1.938 0.572 0.586 1.000 0.500 CB 1.375 11 residues pruned to eliminate duplicates Z: 68 53.719 2.232 0.930 0.614 0.925 0.567 CB 1.479 68 residues pruned to eliminate duplicates Z: 24 23.250 2.143 0.482 0.681 0.913 0.783 CB 1.415 24 residues pruned to eliminate duplicates Z: 10 22.996 2.296 1.185 0.515 0.778 0.667 N 1.935 10 residues pruned to eliminate duplicates Z: 16 12.524 1.958 1.125 0.327 0.867 0.400 CB 1.084 16 residues pruned to eliminate duplicates Z: 15 32.088 2.054 0.787 0.943 1.000 0.643 CB 1.618 15 residues pruned to eliminate duplicates Z: 35 50.413 2.430 1.198 0.550 0.882 0.735 CA 1.747 35 residues pruned to eliminate duplicates Z: 72 64.749 2.315 1.190 0.562 0.859 0.549 CB 1.661 72 residues pruned to eliminate duplicates Z: 38 48.629 2.148 1.161 0.705 0.946 0.324 CB 1.511 38 residues pruned to eliminate duplicates Z: 11 15.640 1.824 0.527 0.829 1.000 0.700 CA 1.336 11 residues pruned to eliminate duplicates Z: 25 30.967 1.886 1.026 0.933 0.958 0.667 CB 1.205 25 residues pruned to eliminate duplicates Z: 6 3.578 1.541 0.196 0.299 1.000 0.800 CB 1.087 Z: 30 61.898 2.365 1.423 0.728 1.000 0.793 CB 1.634 30 residues pruned to eliminate duplicates Z: 10 5.553 1.788 -0.125 0.740 0.889 0.778 CB 1.074 10 residues pruned to eliminate duplicates Z: 13 10.509 1.731 0.512 0.635 0.833 0.750 N 1.225 5 residues pruned to eliminate duplicates Z: 6 3.366 1.446 0.359 0.506 0.800 0.600 CB 0.951 Z: 24 28.049 1.880 0.960 0.934 1.000 0.870 CB 1.107 24 residues pruned to eliminate duplicates Z: 23 19.673 2.261 0.526 0.421 0.864 0.591 CB 1.529 23 residues pruned to eliminate duplicates Z: 6 5.824 1.675 0.301 0.597 1.000 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 4.369 1.897 0.436 0.366 0.667 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 3.162 1.463 0.258 0.351 0.833 0.500 N 0.989 Z: 13 16.175 1.962 0.994 0.552 0.833 0.500 CB 1.361 13 residues pruned to eliminate duplicates Z: 29 21.348 2.016 0.873 0.559 0.786 0.607 CB 1.284 29 residues pruned to eliminate duplicates Z: 15 7.604 1.745 0.077 0.598 0.857 0.714 CB 1.149 22 residues pruned to eliminate duplicates Z: 40 33.280 2.218 0.691 0.582 0.897 0.462 CB 1.463 40 residues pruned to eliminate duplicates Z: 8 2.498 1.475 0.505 0.209 0.571 0.429 C 1.050 8 residues pruned to eliminate duplicates 7 1.270 1.388 0.143 0.083 0.500 0.167 N 1.121 ? Z: 19 14.570 1.928 0.653 0.547 0.833 0.556 CB 1.235 19 residues pruned to eliminate duplicates Z: 6 8.474 2.055 0.432 0.540 0.800 0.600 CB 1.548 Z: 7 2.153 1.337 0.104 0.247 1.000 0.333 CB 0.798 Z: 21 13.422 1.779 0.624 0.375 0.800 0.500 CA 1.484 21 residues pruned to eliminate duplicates Z: 8 6.798 2.045 -0.111 0.458 0.857 0.571 CB 1.721 7 residues pruned to eliminate duplicates Z: 16 29.899 2.003 1.081 0.878 1.000 0.600 CA 1.344 16 residues pruned to eliminate duplicates Z: 23 28.358 2.136 0.518 0.721 0.909 0.682 CB 1.679 23 residues pruned to eliminate duplicates Z: 11 9.524 1.820 0.665 0.453 0.800 0.500 CB 1.303 Z: 12 5.290 1.588 0.379 0.364 0.818 0.455 N 1.030 12 residues pruned to eliminate duplicates Z: 14 14.065 2.111 0.334 0.466 0.923 0.538 CB 1.554 14 residues pruned to eliminate duplicates Z: 8 7.627 1.988 0.730 0.461 0.714 0.714 CA 1.221 8 residues pruned to eliminate duplicates Z: 7 3.604 1.566 0.286 0.445 0.833 0.667 N 0.927 Z: 13 8.736 1.861 0.704 0.366 0.917 0.500 CB 1.002 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 8.364 1.761 0.414 0.500 0.909 0.545 CB 1.115 Z: 7 3.264 1.521 0.367 0.350 0.667 0.333 CB 1.131 7 residues pruned to eliminate duplicates 7 1.982 1.270 0.682 0.112 0.833 0.333 O 0.743 ? Z: 6 4.979 1.574 0.792 0.125 1.000 0.400 N 1.262 6 residues pruned to eliminate duplicates Z: 11 11.197 2.047 0.536 0.571 0.800 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 13 11.877 1.907 0.496 0.542 0.917 0.583 CB 1.258 12 residues pruned to eliminate duplicates Z: 6 4.349 1.443 0.396 0.302 1.000 0.400 C 1.204 7 residues pruned to eliminate duplicates Z: 6 5.567 1.549 0.688 0.392 1.000 0.600 N 1.068 6 residues pruned to eliminate duplicates Z: 78 54.871 2.233 0.915 0.621 0.870 0.597 CB 1.499 77 residues pruned to eliminate duplicates Z: 6 5.015 1.636 0.470 0.480 0.800 0.800 CA 1.189 6 residues pruned to eliminate duplicates Z: 22 20.913 2.051 0.888 0.437 0.857 0.524 CB 1.467 22 residues pruned to eliminate duplicates Z: 21 12.128 2.028 0.721 0.345 0.650 0.450 CB 1.415 21 residues pruned to eliminate duplicates Z: 22 16.000 2.010 0.732 0.378 0.810 0.476 CB 1.411 22 residues pruned to eliminate duplicates Z: 83 61.222 2.290 0.947 0.615 0.866 0.634 CB 1.571 83 residues pruned to eliminate duplicates Z: 21 16.141 2.031 0.806 0.366 0.850 0.500 CB 1.337 21 residues pruned to eliminate duplicates Z: 26 21.292 2.081 0.831 0.461 0.880 0.640 CB 1.322 26 residues pruned to eliminate duplicates Z: 21 21.459 2.107 0.870 0.465 0.850 0.600 CB 1.484 24 residues pruned to eliminate duplicates Z: 6 8.420 1.817 0.890 0.450 0.800 0.800 C 1.443 6 residues pruned to eliminate duplicates Z: 71 55.439 2.258 1.014 0.605 0.857 0.557 CB 1.538 71 residues pruned to eliminate duplicates Z: 69 54.786 2.242 1.061 0.589 0.897 0.632 CB 1.472 69 residues pruned to eliminate duplicates Z: 70 54.986 2.289 1.037 0.595 0.855 0.580 CB 1.516 70 residues pruned to eliminate duplicates Z: 73 50.850 2.208 0.979 0.565 0.889 0.597 CB 1.448 73 residues pruned to eliminate duplicates Z: 57 36.495 2.210 0.771 0.555 0.857 0.679 CB 1.378 57 residues pruned to eliminate duplicates Z: 51 58.447 2.340 1.066 0.658 0.940 0.520 CB 1.571 51 residues pruned to eliminate duplicates Z: 36 51.658 2.391 1.061 0.710 0.914 0.629 CB 1.602 36 residues pruned to eliminate duplicates Z: 48 62.382 2.372 1.107 0.696 0.936 0.660 CB 1.626 48 residues pruned to eliminate duplicates Z: 51 54.969 2.340 1.004 0.656 0.920 0.640 CB 1.559 51 residues pruned to eliminate duplicates Z: 52 58.076 2.326 1.125 0.647 0.922 0.529 CB 1.557 52 residues pruned to eliminate duplicates Z: 57 47.198 2.239 0.860 0.602 0.893 0.679 CB 1.539 57 residues pruned to eliminate duplicates Z: 52 53.903 2.286 1.131 0.653 0.882 0.627 CB 1.523 52 residues pruned to eliminate duplicates Z: 51 56.445 2.314 1.042 0.656 0.920 0.640 CB 1.588 51 residues pruned to eliminate duplicates Z: 72 50.178 2.209 0.983 0.563 0.859 0.606 CB 1.489 72 residues pruned to eliminate duplicates Z: 55 47.302 2.252 0.957 0.628 0.870 0.704 CB 1.488 55 residues pruned to eliminate duplicates Z: 50 57.709 2.358 1.029 0.669 0.918 0.612 CB 1.605 50 residues pruned to eliminate duplicates Z: 71 53.834 2.235 0.994 0.593 0.886 0.614 CB 1.492 71 residues pruned to eliminate duplicates Z: 68 55.841 2.288 1.021 0.604 0.896 0.612 CB 1.493 68 residues pruned to eliminate duplicates Z: 71 51.812 2.205 0.998 0.582 0.900 0.557 CB 1.444 71 residues pruned to eliminate duplicates Z: 60 54.500 2.219 1.036 0.657 0.898 0.610 CB 1.511 60 residues pruned to eliminate duplicates Z: 51 54.408 2.337 1.095 0.657 0.900 0.600 CB 1.509 51 residues pruned to eliminate duplicates Z: 36 58.081 2.339 1.228 0.699 0.971 0.629 CB 1.617 36 residues pruned to eliminate duplicates Z: 67 58.368 2.294 1.046 0.654 0.909 0.545 CB 1.458 67 residues pruned to eliminate duplicates Z: 53 55.939 2.317 1.092 0.642 0.923 0.615 CB 1.519 53 residues pruned to eliminate duplicates Z: 51 57.160 2.340 1.061 0.655 0.900 0.640 CB 1.613 51 residues pruned to eliminate duplicates Z: 60 52.142 2.300 0.987 0.648 0.864 0.610 CB 1.497 60 residues pruned to eliminate duplicates Z: 76 52.943 2.233 0.878 0.578 0.893 0.680 CB 1.513 76 residues pruned to eliminate duplicates Z: 68 57.312 2.254 0.982 0.606 0.925 0.582 CB 1.531 68 residues pruned to eliminate duplicates Z: 29 51.754 2.246 1.101 0.854 0.964 0.571 CB 1.587 29 residues pruned to eliminate duplicates Z: 53 54.771 2.286 1.109 0.654 0.885 0.654 CB 1.543 53 residues pruned to eliminate duplicates Z: 51 56.558 2.268 1.060 0.668 0.940 0.580 CB 1.559 51 residues pruned to eliminate duplicates Z: 51 58.245 2.367 1.074 0.651 0.920 0.540 CB 1.585 51 residues pruned to eliminate duplicates Z: 51 61.057 2.302 1.193 0.651 0.960 0.480 CB 1.548 51 residues pruned to eliminate duplicates Z: 60 52.203 2.262 0.986 0.617 0.915 0.424 CB 1.480 60 residues pruned to eliminate duplicates Z: 51 57.009 2.311 1.076 0.648 0.900 0.580 CB 1.626 51 residues pruned to eliminate duplicates Z: 77 54.146 2.213 0.913 0.574 0.908 0.539 CB 1.505 77 residues pruned to eliminate duplicates Z: 51 57.708 2.328 1.103 0.638 0.920 0.680 CB 1.593 51 residues pruned to eliminate duplicates Z: 70 59.071 2.269 1.031 0.599 0.928 0.536 CB 1.514 70 residues pruned to eliminate duplicates Z: 24 20.757 2.081 0.875 0.409 0.913 0.435 CB 1.337 24 residues pruned to eliminate duplicates Z: 32 19.576 2.001 0.638 0.470 0.839 0.677 CB 1.319 32 residues pruned to eliminate duplicates Z: 51 55.883 2.325 1.104 0.664 0.900 0.480 CB 1.542 51 residues pruned to eliminate duplicates Z: 72 56.571 2.243 0.987 0.577 0.901 0.606 CB 1.552 72 residues pruned to eliminate duplicates Z: 15 20.542 2.226 0.840 0.529 0.857 0.714 CB 1.519 15 residues pruned to eliminate duplicates Z: 53 55.110 2.278 1.111 0.628 0.923 0.423 CB 1.527 53 residues pruned to eliminate duplicates Z: 26 19.044 2.055 0.626 0.456 0.800 0.520 CB 1.491 26 residues pruned to eliminate duplicates Z: 84 59.213 2.249 0.991 0.603 0.880 0.602 CB 1.496 84 residues pruned to eliminate duplicates Z: 71 56.508 2.242 1.012 0.605 0.900 0.543 CB 1.506 71 residues pruned to eliminate duplicates Z: 9 6.254 1.760 0.578 0.228 0.750 0.125 O 1.458 Z: 7 5.804 1.819 0.595 0.396 0.667 0.333 CA 1.367 Z: 9 10.400 1.705 1.063 0.373 0.875 0.625 CA 1.368 9 residues pruned to eliminate duplicates Z: 12 12.842 2.069 0.999 0.548 0.818 0.636 CB 1.091 12 residues pruned to eliminate duplicates Z: 15 10.276 1.926 0.804 0.421 0.714 0.500 CB 1.202 15 residues pruned to eliminate duplicates Z: 19 24.645 2.152 1.232 0.623 0.833 0.556 CB 1.292 19 residues pruned to eliminate duplicates Z: 20 22.465 2.195 0.940 0.521 0.842 0.579 CB 1.408 20 residues pruned to eliminate duplicates Z: 38 30.090 2.106 0.737 0.568 0.865 0.568 CB 1.465 38 residues pruned to eliminate duplicates Z: 20 26.232 2.089 1.093 0.575 0.895 0.632 CB 1.431 20 residues pruned to eliminate duplicates Z: 13 21.425 2.248 1.024 0.530 0.917 0.417 CB 1.439 13 residues pruned to eliminate duplicates Z: 23 27.986 2.247 1.067 0.525 0.818 0.545 CB 1.531 23 residues pruned to eliminate duplicates Z: 41 32.668 2.159 0.878 0.472 0.900 0.475 CB 1.456 41 residues pruned to eliminate duplicates Z: 48 35.267 2.212 0.655 0.543 0.851 0.532 CB 1.583 48 residues pruned to eliminate duplicates Z: 35 29.887 2.294 0.864 0.453 0.794 0.324 CB 1.584 35 residues pruned to eliminate duplicates Z: 33 27.749 2.176 0.736 0.552 0.781 0.594 CA 1.580 33 residues pruned to eliminate duplicates Z: 26 17.835 2.085 0.630 0.383 0.800 0.320 CB 1.486 26 residues pruned to eliminate duplicates Z: 12 10.644 2.013 0.838 0.354 0.727 0.364 CB 1.396 12 residues pruned to eliminate duplicates Z: 37 21.119 2.070 0.710 0.402 0.750 0.472 CB 1.469 37 residues pruned to eliminate duplicates Z: 29 20.873 2.126 0.774 0.392 0.786 0.393 CB 1.492 29 residues pruned to eliminate duplicates Z: 32 30.418 2.211 0.659 0.568 0.871 0.516 CB 1.600 44 residues pruned to eliminate duplicates Z: 6 6.085 1.790 1.102 0.440 0.800 0.400 CA 0.962 6 residues pruned to eliminate duplicates Z: 34 29.081 2.207 0.627 0.534 0.848 0.545 CB 1.606 34 residues pruned to eliminate duplicates Z: 23 14.921 1.882 1.057 0.440 0.773 0.364 CB 1.132 23 residues pruned to eliminate duplicates Z: 22 25.372 2.266 0.836 0.426 0.810 0.429 CA 1.775 22 residues pruned to eliminate duplicates Z: 33 34.776 2.169 0.802 0.607 0.875 0.594 CA 1.624 30 residues pruned to eliminate duplicates Z: 6 3.618 1.746 0.920 0.409 0.400 0.200 N 1.328 6 residues pruned to eliminate duplicates Z: 26 25.957 2.154 0.654 0.664 0.760 0.560 CA 1.647 26 residues pruned to eliminate duplicates Z: 15 13.065 2.171 0.696 0.362 0.643 0.357 CA 1.712 15 residues pruned to eliminate duplicates Z: 12 22.619 2.414 0.942 0.511 0.818 0.455 CB 1.759 12 residues pruned to eliminate duplicates Z: 24 24.141 2.181 0.639 0.602 0.783 0.478 CB 1.633 24 residues pruned to eliminate duplicates Z: 22 30.928 2.266 0.778 0.644 0.857 0.476 CA 1.709 25 residues pruned to eliminate duplicates Z: 13 19.443 1.963 0.613 0.821 0.917 0.500 CB 1.465 13 residues pruned to eliminate duplicates Z: 24 30.125 2.169 0.573 0.694 0.913 0.522 CB 1.690 24 residues pruned to eliminate duplicates Z: 24 23.278 2.166 0.545 0.589 0.783 0.478 CB 1.702 24 residues pruned to eliminate duplicates Z: 16 15.072 1.846 0.392 0.730 0.867 0.733 CA 1.420 13 residues pruned to eliminate duplicates Z: 12 22.806 1.991 0.688 0.862 0.909 0.727 CB 1.653 13 residues pruned to eliminate duplicates Z: 16 19.535 1.811 0.475 0.837 1.000 0.667 CA 1.413 16 residues pruned to eliminate duplicates Z: 35 25.456 2.097 0.717 0.482 0.794 0.471 CB 1.554 35 residues pruned to eliminate duplicates Z: 14 21.983 1.927 0.666 0.862 0.923 0.769 CB 1.511 13 residues pruned to eliminate duplicates Z: 11 20.432 2.020 0.595 0.893 1.000 0.700 CA 1.440 11 residues pruned to eliminate duplicates Z: 14 23.879 1.876 0.684 0.919 1.000 0.615 CA 1.477 14 residues pruned to eliminate duplicates Z: 13 26.148 1.953 0.852 0.900 1.000 0.750 CB 1.491 13 residues pruned to eliminate duplicates Z: 19 26.127 1.946 0.743 0.763 0.944 0.500 CA 1.522 19 residues pruned to eliminate duplicates Z: 14 24.862 1.873 0.697 0.931 1.000 0.462 CB 1.516 14 residues pruned to eliminate duplicates Z: 6 7.286 1.910 0.637 0.385 0.800 0.400 CA 1.471 6 residues pruned to eliminate duplicates Z: 67 71.185 2.317 1.160 0.615 0.894 0.652 CB 1.757 67 residues pruned to eliminate duplicates Z: 46 63.497 2.378 1.234 0.592 0.889 0.689 CB 1.836 46 residues pruned to eliminate duplicates Z: 56 65.396 2.312 1.156 0.645 0.891 0.655 CA 1.735 56 residues pruned to eliminate duplicates Z: 66 71.008 2.274 1.126 0.617 0.923 0.662 CA 1.767 66 residues pruned to eliminate duplicates Z: 80 73.243 2.296 1.161 0.592 0.924 0.608 CB 1.645 80 residues pruned to eliminate duplicates Z: 56 66.294 2.309 1.148 0.637 0.909 0.691 CB 1.743 56 residues pruned to eliminate duplicates Z: 71 73.971 2.311 1.197 0.612 0.914 0.600 CB 1.714 71 residues pruned to eliminate duplicates Z: 61 60.538 2.262 1.140 0.601 0.900 0.633 CB 1.630 61 residues pruned to eliminate duplicates Z: 77 67.268 2.254 1.190 0.569 0.882 0.566 CB 1.659 77 residues pruned to eliminate duplicates Z: 41 64.359 2.360 1.277 0.653 0.925 0.650 CB 1.774 41 residues pruned to eliminate duplicates Z: 55 67.657 2.314 1.337 0.626 0.907 0.611 CB 1.666 55 residues pruned to eliminate duplicates Z: 54 64.612 2.340 1.203 0.627 0.906 0.679 CB 1.687 54 residues pruned to eliminate duplicates Z: 71 71.390 2.312 1.235 0.611 0.886 0.643 CB 1.678 71 residues pruned to eliminate duplicates Z: 56 61.429 2.217 1.128 0.631 0.891 0.582 CB 1.742 56 residues pruned to eliminate duplicates Z: 57 65.598 2.290 1.217 0.628 0.911 0.661 CB 1.681 57 residues pruned to eliminate duplicates Z: 71 67.250 2.295 1.201 0.598 0.871 0.657 CB 1.663 71 residues pruned to eliminate duplicates Z: 64 63.622 2.279 1.137 0.601 0.889 0.603 CB 1.682 64 residues pruned to eliminate duplicates Z: 47 71.182 2.338 1.292 0.690 0.935 0.630 CB 1.761 47 residues pruned to eliminate duplicates Z: 73 63.698 2.263 1.207 0.577 0.875 0.569 CB 1.594 73 residues pruned to eliminate duplicates Z: 68 71.617 2.323 1.215 0.615 0.910 0.582 CB 1.676 68 residues pruned to eliminate duplicates Z: 58 65.997 2.278 1.201 0.627 0.877 0.596 CB 1.763 58 residues pruned to eliminate duplicates Z: 72 73.763 2.312 1.288 0.604 0.873 0.592 CB 1.717 80 residues pruned to eliminate duplicates Z: 54 65.646 2.269 1.254 0.602 0.925 0.660 CB 1.731 54 residues pruned to eliminate duplicates Z: 49 66.012 2.333 1.287 0.637 0.917 0.562 CB 1.714 49 residues pruned to eliminate duplicates Z: 41 65.090 2.337 1.220 0.699 0.950 0.500 CB 1.741 41 residues pruned to eliminate duplicates Z: 71 70.207 2.311 1.195 0.602 0.900 0.557 CB 1.669 71 residues pruned to eliminate duplicates Z: 64 66.379 2.293 1.166 0.608 0.873 0.556 CB 1.741 64 residues pruned to eliminate duplicates Z: 44 60.659 2.267 1.237 0.652 0.930 0.581 CB 1.703 44 residues pruned to eliminate duplicates Z: 64 69.302 2.309 1.199 0.641 0.873 0.508 CB 1.727 64 residues pruned to eliminate duplicates Z: 46 77.786 2.372 1.340 0.712 0.956 0.689 CB 1.804 46 residues pruned to eliminate duplicates Z: 58 59.798 2.290 1.134 0.615 0.860 0.509 CB 1.692 58 residues pruned to eliminate duplicates Z: 73 67.690 2.288 1.151 0.577 0.889 0.528 CB 1.693 73 residues pruned to eliminate duplicates Z: 85 63.517 2.257 1.102 0.561 0.881 0.500 CB 1.563 85 residues pruned to eliminate duplicates Z: 56 71.496 2.325 1.287 0.652 0.909 0.545 CB 1.732 56 residues pruned to eliminate duplicates Z: 69 78.815 2.334 1.311 0.627 0.926 0.618 CB 1.697 71 residues pruned to eliminate duplicates Z: 81 64.129 2.247 1.051 0.565 0.887 0.600 CB 1.646 81 residues pruned to eliminate duplicates Z: 69 67.903 2.288 1.197 0.599 0.882 0.456 CB 1.689 69 residues pruned to eliminate duplicates Z: 70 63.389 2.290 1.131 0.589 0.870 0.594 CB 1.652 70 residues pruned to eliminate duplicates Z: 71 67.074 2.297 1.137 0.597 0.900 0.500 CB 1.653 71 residues pruned to eliminate duplicates Z: 19 19.120 1.920 1.065 0.417 0.778 0.611 CB 1.594 19 residues pruned to eliminate duplicates Z: 75 71.739 2.323 1.143 0.622 0.865 0.541 CB 1.725 75 residues pruned to eliminate duplicates Z: 16 18.798 2.063 1.039 0.504 0.733 0.467 CB 1.568 16 residues pruned to eliminate duplicates Z: 55 71.126 2.333 1.297 0.655 0.907 0.611 CB 1.723 55 residues pruned to eliminate duplicates Z: 25 27.598 2.120 1.063 0.466 0.875 0.625 CB 1.523 25 residues pruned to eliminate duplicates Z: 64 63.699 2.267 1.074 0.610 0.873 0.635 CB 1.762 64 residues pruned to eliminate duplicates Z: 65 59.981 2.251 1.110 0.616 0.859 0.562 CB 1.645 65 residues pruned to eliminate duplicates Z: 72 64.845 2.272 1.147 0.580 0.915 0.563 CB 1.596 72 residues pruned to eliminate duplicates Z: 70 64.125 2.301 1.132 0.577 0.870 0.449 CB 1.680 70 residues pruned to eliminate duplicates Z: 57 53.315 2.258 1.010 0.565 0.893 0.411 CB 1.650 57 residues pruned to eliminate duplicates Z: 67 69.101 2.304 1.146 0.601 0.894 0.561 CA 1.749 67 residues pruned to eliminate duplicates Z: 36 26.070 2.195 0.866 0.393 0.800 0.543 CB 1.506 36 residues pruned to eliminate duplicates Z: 67 67.520 2.279 1.155 0.593 0.894 0.591 CB 1.732 33 residues pruned to eliminate duplicates 6 1.849 1.660 0.248 0.144 0.600 0.000 CB 1.033 ? Z: 6 7.459 1.815 0.949 0.282 1.000 0.200 CA 1.206 6 residues pruned to eliminate duplicates Z: 26 22.571 2.181 1.090 0.381 0.760 0.520 CB 1.479 26 residues pruned to eliminate duplicates Z: 18 20.966 2.160 1.138 0.412 0.824 0.588 CB 1.466 18 residues pruned to eliminate duplicates Z: 19 25.347 2.243 1.146 0.479 0.833 0.611 CB 1.521 19 residues pruned to eliminate duplicates Z: 27 25.725 2.078 1.110 0.372 0.885 0.577 CB 1.493 27 residues pruned to eliminate duplicates Z: 67 79.713 2.321 1.208 0.641 0.955 0.621 CB 1.758 53 residues pruned to eliminate duplicates Z: 7 6.959 1.463 0.675 0.740 0.833 0.667 CA 1.122 7 residues pruned to eliminate duplicates Z: 21 27.335 2.145 0.931 0.586 0.850 0.600 CB 1.598 4 residues pruned to eliminate duplicates Z: 7 4.878 1.690 0.436 0.442 0.833 0.667 CA 1.045 7 residues pruned to eliminate duplicates Z: 10 18.505 2.304 0.790 0.632 0.778 0.556 CB 1.699 10 residues pruned to eliminate duplicates Z: 12 17.570 2.149 0.702 0.559 0.818 0.636 CA 1.671 12 residues pruned to eliminate duplicates Z: 19 20.619 2.144 1.021 0.575 0.722 0.611 CB 1.445 19 residues pruned to eliminate duplicates Z: 13 22.330 2.127 0.974 0.602 0.833 0.583 CB 1.672 13 residues pruned to eliminate duplicates Z: 13 19.042 2.090 1.009 0.553 0.833 0.667 CB 1.492 13 residues pruned to eliminate duplicates Z: 87 62.400 2.241 1.036 0.563 0.860 0.570 CB 1.612 87 residues pruned to eliminate duplicates Z: 13 21.102 2.194 1.010 0.541 0.833 0.667 CB 1.593 13 residues pruned to eliminate duplicates Z: 11 16.924 1.973 0.948 0.604 0.900 0.700 CA 1.401 11 residues pruned to eliminate duplicates Z: 7 6.181 1.955 0.862 0.355 0.667 0.500 CA 1.215 7 residues pruned to eliminate duplicates Z: 28 27.140 2.048 0.810 0.619 0.889 0.741 CB 1.416 44 residues pruned to eliminate duplicates Z: 12 13.869 2.201 0.151 0.748 0.909 0.818 CA 1.455 12 residues pruned to eliminate duplicates Z: 26 28.242 2.191 0.784 0.644 0.840 0.720 CB 1.504 26 residues pruned to eliminate duplicates Z: 24 24.013 2.196 0.673 0.617 0.870 0.565 CA 1.404 24 residues pruned to eliminate duplicates Z: 22 30.554 2.321 0.557 0.700 0.952 0.667 CB 1.614 22 residues pruned to eliminate duplicates Z: 22 27.450 2.286 0.652 0.677 0.905 0.619 CB 1.490 22 residues pruned to eliminate duplicates Z: 25 30.305 2.128 0.804 0.665 0.917 0.542 CB 1.509 25 residues pruned to eliminate duplicates Z: 35 19.091 1.952 0.564 0.529 0.794 0.559 CB 1.312 35 residues pruned to eliminate duplicates Z: 23 28.238 2.232 0.830 0.667 0.864 0.636 CB 1.463 23 residues pruned to eliminate duplicates Z: 24 27.409 2.182 0.672 0.665 0.913 0.478 CB 1.472 24 residues pruned to eliminate duplicates Z: 22 29.222 2.286 0.819 0.653 0.857 0.476 CB 1.551 22 residues pruned to eliminate duplicates Z: 24 26.602 2.156 0.730 0.670 0.870 0.522 CB 1.461 24 residues pruned to eliminate duplicates Z: 23 29.858 2.228 0.869 0.624 0.909 0.455 CB 1.496 23 residues pruned to eliminate duplicates Z: 15 26.622 2.097 0.615 0.838 0.929 0.714 CA 1.691 15 residues pruned to eliminate duplicates Z: 26 24.090 2.089 0.569 0.645 0.880 0.400 CB 1.458 26 residues pruned to eliminate duplicates Z: 25 31.483 2.121 0.552 0.729 0.958 0.625 CB 1.658 25 residues pruned to eliminate duplicates Z: 18 25.428 2.150 0.605 0.726 0.882 0.529 CB 1.652 18 residues pruned to eliminate duplicates Z: 18 25.561 2.059 0.613 0.724 0.882 0.529 CA 1.729 18 residues pruned to eliminate duplicates Z: 52 28.562 2.073 0.741 0.463 0.784 0.529 CB 1.468 52 residues pruned to eliminate duplicates Z: 24 29.337 2.070 0.765 0.684 0.913 0.391 CB 1.549 24 residues pruned to eliminate duplicates Z: 25 33.890 2.116 0.695 0.679 1.000 0.333 CB 1.636 25 residues pruned to eliminate duplicates Z: 42 33.766 2.018 0.863 0.535 0.878 0.488 CB 1.543 42 residues pruned to eliminate duplicates Z: 25 29.271 2.136 0.617 0.717 0.917 0.417 CB 1.550 25 residues pruned to eliminate duplicates Z: 25 31.716 2.119 0.700 0.716 0.958 0.417 CB 1.542 25 residues pruned to eliminate duplicates Z: 18 25.066 2.086 0.697 0.750 0.882 0.647 CB 1.557 18 residues pruned to eliminate duplicates Z: 18 26.779 2.147 0.659 0.763 0.882 0.471 CB 1.637 18 residues pruned to eliminate duplicates Z: 95 61.450 2.237 0.748 0.629 0.894 0.638 CB 1.606 95 residues pruned to eliminate duplicates Z: 50 49.314 2.204 0.964 0.683 0.898 0.796 CB 1.531 50 residues pruned to eliminate duplicates Z: 50 55.271 2.267 1.016 0.694 0.918 0.755 CB 1.577 50 residues pruned to eliminate duplicates Z: 54 54.245 2.218 1.028 0.645 0.925 0.660 CB 1.565 54 residues pruned to eliminate duplicates Z: 52 53.770 2.244 1.046 0.684 0.902 0.765 CB 1.537 52 residues pruned to eliminate duplicates Z: 71 57.081 2.228 0.929 0.617 0.886 0.686 CB 1.604 71 residues pruned to eliminate duplicates Z: 51 52.239 2.225 0.910 0.655 0.940 0.680 CB 1.602 51 residues pruned to eliminate duplicates Z: 51 55.422 2.250 0.895 0.693 0.940 0.740 CB 1.640 51 residues pruned to eliminate duplicates Z: 61 52.066 2.219 0.919 0.606 0.900 0.633 CB 1.585 49 residues pruned to eliminate duplicates Z: 26 46.034 2.166 0.831 0.929 1.000 0.840 CA 1.625 26 residues pruned to eliminate duplicates Z: 53 52.648 2.214 1.051 0.680 0.904 0.750 CB 1.508 53 residues pruned to eliminate duplicates Z: 56 57.240 2.222 0.936 0.640 0.945 0.727 CB 1.665 63 residues pruned to eliminate duplicates Z: 28 40.399 2.120 0.822 0.900 0.926 0.889 CA 1.554 28 residues pruned to eliminate duplicates Z: 61 48.274 2.143 0.936 0.608 0.900 0.617 CB 1.507 61 residues pruned to eliminate duplicates Z: 54 49.932 2.224 0.905 0.653 0.925 0.717 CB 1.519 54 residues pruned to eliminate duplicates Z: 53 51.068 2.207 0.956 0.640 0.904 0.712 CB 1.591 53 residues pruned to eliminate duplicates Z: 67 51.268 2.228 0.823 0.621 0.894 0.682 CB 1.551 67 residues pruned to eliminate duplicates Z: 47 50.441 2.210 1.052 0.641 0.957 0.717 CB 1.503 41 residues pruned to eliminate duplicates Z: 27 45.864 2.146 0.999 0.936 0.962 0.808 CB 1.519 27 residues pruned to eliminate duplicates Z: 50 52.489 2.255 0.989 0.674 0.918 0.755 CB 1.551 50 residues pruned to eliminate duplicates Z: 36 47.372 2.228 1.008 0.750 0.914 0.686 CB 1.565 36 residues pruned to eliminate duplicates Z: 48 57.678 2.225 1.087 0.718 0.957 0.745 CB 1.554 48 residues pruned to eliminate duplicates Z: 36 46.974 2.221 0.990 0.759 0.914 0.771 CB 1.560 36 residues pruned to eliminate duplicates Z: 62 52.975 2.124 0.959 0.642 0.934 0.705 CB 1.528 62 residues pruned to eliminate duplicates Z: 36 50.441 2.235 0.990 0.764 0.971 0.686 CB 1.561 36 residues pruned to eliminate duplicates Z: 34 58.125 2.255 1.029 0.812 1.000 0.758 CB 1.686 34 residues pruned to eliminate duplicates Z: 54 51.823 2.165 1.023 0.682 0.925 0.755 CB 1.488 54 residues pruned to eliminate duplicates Z: 71 49.510 2.192 0.895 0.581 0.900 0.586 CB 1.464 71 residues pruned to eliminate duplicates Z: 56 56.528 2.200 0.967 0.626 0.927 0.673 CB 1.687 56 residues pruned to eliminate duplicates Z: 51 60.989 2.261 1.062 0.684 0.960 0.660 CB 1.627 51 residues pruned to eliminate duplicates Z: 53 57.424 2.224 1.051 0.661 0.942 0.635 CB 1.595 53 residues pruned to eliminate duplicates Z: 97 65.264 2.230 0.862 0.629 0.906 0.573 CB 1.569 106 residues pruned to eliminate duplicates Z: 26 51.336 2.246 1.050 0.902 0.960 0.800 CA 1.657 26 residues pruned to eliminate duplicates Z: 50 57.542 2.245 0.989 0.692 0.959 0.735 CB 1.611 51 residues pruned to eliminate duplicates Z: 6 4.220 1.538 1.080 0.364 0.800 0.400 CA 0.853 6 residues pruned to eliminate duplicates Z: 51 54.359 2.233 1.054 0.680 0.940 0.680 CB 1.512 51 residues pruned to eliminate duplicates Z: 61 49.458 2.210 0.841 0.614 0.900 0.633 CB 1.565 50 residues pruned to eliminate duplicates Z: 6 4.818 1.623 0.525 0.419 1.000 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 52 55.090 2.259 0.975 0.680 0.902 0.686 CB 1.626 52 residues pruned to eliminate duplicates Z: 7 4.519 1.753 0.442 0.305 0.667 0.500 CA 1.359 7 residues pruned to eliminate duplicates Z: 16 6.521 1.676 0.226 0.268 0.800 0.400 CB 1.333 16 residues pruned to eliminate duplicates Z: 13 7.052 1.826 0.144 0.313 0.833 0.417 N 1.439 13 residues pruned to eliminate duplicates Z: 15 7.888 1.821 0.288 0.363 0.786 0.429 CB 1.325 15 residues pruned to eliminate duplicates Z: 10 5.524 1.694 0.612 0.122 0.778 0.333 N 1.394 10 residues pruned to eliminate duplicates Z: 96 56.786 2.213 0.775 0.601 0.874 0.558 CB 1.542 107 residues pruned to eliminate duplicates Z: 6 4.318 1.768 0.405 0.244 0.800 0.600 CA 1.306 6 residues pruned to eliminate duplicates Z: 7 18.326 2.100 0.584 0.798 1.000 1.000 CA 1.733 7 residues pruned to eliminate duplicates Z: 39 31.517 2.181 0.738 0.516 0.842 0.500 CB 1.577 39 residues pruned to eliminate duplicates Z: 20 23.475 2.149 0.953 0.601 0.789 0.526 CB 1.477 20 residues pruned to eliminate duplicates Z: 24 12.383 2.057 0.411 0.352 0.739 0.391 CB 1.414 24 residues pruned to eliminate duplicates Z: 57 41.988 2.172 0.863 0.594 0.821 0.500 CB 1.542 57 residues pruned to eliminate duplicates Z: 17 17.517 2.160 0.953 0.452 0.750 0.438 CB 1.454 17 residues pruned to eliminate duplicates Z: 72 54.198 2.217 0.926 0.636 0.887 0.577 CB 1.495 72 residues pruned to eliminate duplicates Z: 59 45.893 2.169 0.902 0.603 0.897 0.586 CB 1.477 59 residues pruned to eliminate duplicates Z: 47 39.243 2.210 0.776 0.599 0.848 0.543 CB 1.582 47 residues pruned to eliminate duplicates Z: 26 19.769 2.110 0.745 0.467 0.760 0.520 CB 1.461 26 residues pruned to eliminate duplicates Z: 16 11.530 2.137 0.611 0.427 0.733 0.267 CB 1.273 16 residues pruned to eliminate duplicates Z: 41 35.443 2.206 0.668 0.566 0.950 0.500 CB 1.504 41 residues pruned to eliminate duplicates Z: 21 14.050 1.979 0.548 0.379 0.800 0.600 CB 1.459 21 residues pruned to eliminate duplicates Z: 48 32.682 2.157 0.618 0.515 0.851 0.532 CB 1.581 48 residues pruned to eliminate duplicates Z: 26 22.997 2.225 0.603 0.451 0.960 0.440 CB 1.413 26 residues pruned to eliminate duplicates Z: 40 28.061 2.186 0.624 0.519 0.821 0.462 CB 1.514 40 residues pruned to eliminate duplicates Z: 41 28.763 2.230 0.554 0.519 0.900 0.400 CB 1.431 41 residues pruned to eliminate duplicates Z: 39 28.640 2.194 0.664 0.451 0.947 0.368 CB 1.412 39 residues pruned to eliminate duplicates Z: 101 64.877 2.204 0.874 0.626 0.910 0.590 CB 1.532 96 residues pruned to eliminate duplicates Z: 7 5.072 1.511 0.794 0.589 1.000 0.333 CA 0.701 7 residues pruned to eliminate duplicates Z: 40 33.570 2.172 0.710 0.579 0.949 0.436 CB 1.414 40 residues pruned to eliminate duplicates Z: 26 30.785 2.168 0.808 0.619 0.880 0.440 CA 1.596 26 residues pruned to eliminate duplicates Z: 30 24.140 2.059 0.491 0.568 0.897 0.483 CA 1.526 30 residues pruned to eliminate duplicates Z: 25 34.783 2.252 0.804 0.654 0.958 0.458 CB 1.580 25 residues pruned to eliminate duplicates Z: 27 28.340 2.176 0.660 0.580 0.885 0.269 CB 1.611 27 residues pruned to eliminate duplicates Z: 93 65.172 2.252 0.901 0.643 0.891 0.620 CB 1.557 93 residues pruned to eliminate duplicates Z: 41 34.337 2.184 0.820 0.562 0.900 0.575 CB 1.429 42 residues pruned to eliminate duplicates Z: 6 4.906 1.762 0.349 0.343 0.800 0.400 C 1.369 6 residues pruned to eliminate duplicates Z: 47 42.817 2.236 0.822 0.600 0.913 0.609 CB 1.543 47 residues pruned to eliminate duplicates Z: 58 40.549 2.054 0.845 0.607 0.930 0.614 CB 1.377 109 residues pruned to eliminate duplicates Z: 18 22.875 1.837 1.033 0.807 0.882 0.412 CA 1.289 16 residues pruned to eliminate duplicates Z: 16 22.490 2.045 0.873 0.762 0.933 0.467 CA 1.287 16 residues pruned to eliminate duplicates Z: 26 34.621 2.206 0.793 0.622 0.960 0.440 CB 1.625 26 residues pruned to eliminate duplicates Z: 26 28.831 2.155 0.768 0.632 0.920 0.440 CB 1.453 26 residues pruned to eliminate duplicates Z: 21 28.514 2.203 0.776 0.697 0.850 0.600 CA 1.602 21 residues pruned to eliminate duplicates Z: 13 18.368 2.002 0.947 0.695 0.833 0.250 CA 1.366 13 residues pruned to eliminate duplicates Z: 96 66.107 2.234 0.920 0.645 0.916 0.547 CB 1.509 96 residues pruned to eliminate duplicates Z: 26 31.713 2.187 0.783 0.627 0.920 0.440 CB 1.568 26 residues pruned to eliminate duplicates Z: 24 34.778 2.256 0.825 0.675 0.913 0.391 CB 1.641 24 residues pruned to eliminate duplicates Z: 27 33.071 2.174 0.741 0.662 0.923 0.500 CB 1.597 28 residues pruned to eliminate duplicates Z: 16 25.105 1.944 0.844 0.840 1.000 0.333 CA 1.350 16 residues pruned to eliminate duplicates Z: 27 32.538 2.148 0.759 0.643 0.923 0.385 CB 1.600 27 residues pruned to eliminate duplicates Z: 16 25.529 2.003 0.918 0.871 0.933 0.400 CA 1.341 16 residues pruned to eliminate duplicates 399 residues left after pruning, divided into chains as follows: A: 8 B: 48 C: 6 D: 14 E: 6 F: 13 G: 75 H: 35 I: 66 J: 27 K: 101 CC for partial structure against native data = 38.23 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.496, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.704, Connect. = 0.783 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.15 - 3.28 - 2.86 - 2.59 - 2.41 - 2.26 - 2.15 - 2.05 - 1.97 - 1.90 0.724 0.739 0.727 0.701 0.669 0.712 0.734 0.717 0.659 0.612 0.879 0.901 0.896 0.865 0.821 0.864 0.892 0.866 0.799 0.741 N 4835 4824 4840 4954 4633 5106 4642 5171 4931 4198 Estimated mean FOM = 0.701 Pseudo-free CC = 72.04 % Best trace (cycle 1 with CC 40.43%) was saved as ./2it9-1.9-parrot-noncs/2it9-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 6.2 - FFTs and peak-searches 13.5 - Sphere of influence 0.6 - Rest of density modification 0.0 - Alpha-helix search 1129.5 - Tripeptide search 10746.0 - Chain tracing 0.0 - NCS analysis 36.3 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:41:57 Total time: 11932.71 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 200.03 Used memory is bytes: 27948576