++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:16:22 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.ins Phases from ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phi Native data from ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.hkl Listing output to ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.lst Phases output to ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phs Poly-Ala trace output to ./1vlm-2.2-parrot-noncs/1vlm-2.2-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 2 Allowed origin shift code: 4 22604 Reflections read from file ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.phi 22604 Reflections read from file ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.hkl 22604 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by -0.000318h^2 -0.000091k^2 +0.000297l^2 +0.000000kl +0.000000hl +0.000000hk 61 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 61 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.712 = 0.300, Contrast = 0.311, Connect. = 0.694 for dens.mod. cycle 1 = 0.300, Contrast = 0.397, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.480, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1625 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 396 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 24.410 1.994 0.866 0.884 1.000 0.727 CA 1.429 B: 9 10.334 1.989 0.985 0.610 0.875 0.625 CB 0.953 C: 34 40.355 1.928 0.897 0.858 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates D: 13 28.121 1.959 1.092 0.895 0.917 0.583 CA 1.549 13 residues pruned to eliminate duplicates E: 28 35.464 1.982 0.792 0.793 0.926 0.630 CA 1.606 28 residues pruned to eliminate duplicates F: 17 18.495 1.865 0.824 0.772 0.750 0.625 CB 1.426 17 residues pruned to eliminate duplicates G: 16 29.801 1.977 0.770 0.883 1.000 0.667 CA 1.590 16 residues pruned to eliminate duplicates H: 15 26.849 1.996 0.724 0.874 0.929 0.857 CA 1.634 15 residues pruned to eliminate duplicates I: 14 18.964 1.792 0.572 0.856 1.000 0.846 CA 1.378 J: 14 20.714 1.917 0.581 0.871 0.923 0.538 CB 1.497 14 residues pruned to eliminate duplicates K: 15 36.335 2.044 1.060 0.906 1.000 0.714 CB 1.640 15 residues pruned to eliminate duplicates L: 13 18.582 1.810 0.366 0.919 1.000 0.917 N 1.529 12 residues pruned to eliminate duplicates M: 11 11.713 2.018 0.826 0.510 1.000 0.800 CB 0.996 9 residues pruned to eliminate duplicates N: 14 16.920 1.808 0.608 0.884 0.923 0.769 CB 1.263 O: 8 9.378 1.853 0.506 0.396 0.857 0.571 CB 1.653 P: 21 13.567 1.853 0.979 0.387 0.800 0.500 CB 1.166 11 residues pruned to eliminate duplicates Q: 15 18.559 1.825 0.679 0.897 0.929 0.857 CB 1.248 14 residues pruned to eliminate duplicates R: 29 19.885 1.841 0.771 0.570 0.929 0.464 CB 1.160 15 residues pruned to eliminate duplicates S: 14 17.594 1.708 0.663 0.888 1.000 1.000 CA 1.238 14 residues pruned to eliminate duplicates T: 26 18.297 1.891 0.699 0.580 0.880 0.640 CB 1.198 26 residues pruned to eliminate duplicates U: 11 14.841 1.933 0.606 0.865 0.800 0.500 CB 1.384 11 residues pruned to eliminate duplicates V: 13 19.861 1.855 0.737 0.907 1.000 0.833 CA 1.265 13 residues pruned to eliminate duplicates W: 11 19.860 2.051 1.428 0.599 1.000 1.000 CB 1.148 11 residues pruned to eliminate duplicates X: 15 20.800 1.977 0.411 0.931 1.000 1.000 CA 1.392 15 residues pruned to eliminate duplicates Y: 35 41.990 1.975 0.880 0.802 0.971 0.618 CB 1.534 34 residues pruned to eliminate duplicates Z: 21 20.418 1.856 0.625 0.834 0.950 0.600 CB 1.194 21 residues pruned to eliminate duplicates Z: 34 31.119 1.921 0.597 0.836 0.939 0.667 CA 1.407 34 residues pruned to eliminate duplicates Z: 13 17.878 1.891 0.574 0.885 0.917 0.667 CA 1.366 14 residues pruned to eliminate duplicates Z: 18 15.249 1.755 0.845 0.596 0.882 0.529 CB 1.181 13 residues pruned to eliminate duplicates Z: 55 23.076 1.837 0.626 0.457 0.889 0.500 CB 1.236 54 residues pruned to eliminate duplicates Z: 10 6.257 1.708 0.515 0.497 0.778 0.556 CB 1.040 Z: 35 41.510 1.986 0.835 0.833 0.971 0.559 CB 1.510 35 residues pruned to eliminate duplicates Z: 16 13.904 1.771 0.278 0.852 0.933 0.733 CB 1.256 16 residues pruned to eliminate duplicates Z: 12 6.992 1.730 0.585 0.313 0.727 0.455 N 1.300 Z: 22 13.452 1.883 0.710 0.409 0.857 0.429 CB 1.170 Z: 30 20.061 1.899 0.737 0.500 0.897 0.414 CB 1.259 22 residues pruned to eliminate duplicates Z: 11 14.347 1.835 0.394 0.855 1.000 0.700 N 1.309 11 residues pruned to eliminate duplicates Z: 14 13.905 1.824 0.431 0.916 1.000 0.923 CB 1.043 14 residues pruned to eliminate duplicates Z: 13 15.336 1.852 0.807 0.905 0.917 0.417 CB 1.027 13 residues pruned to eliminate duplicates Z: 27 17.993 1.849 0.816 0.525 0.846 0.462 CB 1.212 Z: 32 23.651 1.875 0.836 0.586 0.968 0.645 CB 1.174 37 residues pruned to eliminate duplicates Z: 7 8.468 1.666 0.896 0.602 0.833 0.667 CB 1.192 Z: 14 16.411 1.818 0.422 0.898 1.000 0.923 CB 1.259 14 residues pruned to eliminate duplicates Z: 7 14.192 1.750 1.142 0.790 1.000 0.833 CB 1.198 Z: 26 18.263 1.659 0.645 0.763 0.920 0.640 CB 1.151 Z: 20 32.317 1.942 0.895 0.830 1.000 0.579 CA 1.515 21 residues pruned to eliminate duplicates Z: 8 10.291 1.620 0.813 0.696 0.857 0.714 CB 1.293 Z: 22 19.361 1.821 0.746 0.789 0.810 0.524 CB 1.273 22 residues pruned to eliminate duplicates Z: 7 7.074 1.819 0.546 0.636 0.833 0.833 CA 1.084 7 residues pruned to eliminate duplicates Z: 17 6.216 1.542 0.289 0.293 0.875 0.500 CB 1.127 Z: 20 10.203 1.793 0.581 0.403 0.789 0.526 CB 1.158 20 residues pruned to eliminate duplicates Z: 55 34.667 1.899 0.776 0.596 0.926 0.519 CB 1.378 66 residues pruned to eliminate duplicates 6 0.552 1.265 0.266 0.554 0.800 0.600 CB 0.183 ? Z: 36 38.681 1.944 0.785 0.778 1.000 0.800 CA 1.474 36 residues pruned to eliminate duplicates Z: 28 18.524 1.868 0.565 0.605 0.963 0.667 CB 1.146 28 residues pruned to eliminate duplicates Z: 26 20.283 1.689 0.624 0.806 0.960 0.680 CB 1.179 26 residues pruned to eliminate duplicates Z: 14 15.534 1.820 0.353 0.870 1.000 0.923 CB 1.278 14 residues pruned to eliminate duplicates Z: 13 15.827 1.879 0.685 0.933 1.000 0.750 CB 1.007 13 residues pruned to eliminate duplicates Z: 25 29.432 1.973 0.674 0.718 0.958 0.792 CB 1.559 21 residues pruned to eliminate duplicates Z: 6 12.096 1.799 1.257 0.770 1.000 0.800 CA 1.049 6 residues pruned to eliminate duplicates Z: 15 21.545 1.763 0.991 0.889 0.929 0.643 N 1.272 15 residues pruned to eliminate duplicates Z: 13 21.615 1.880 0.931 0.880 0.917 0.583 CA 1.359 13 residues pruned to eliminate duplicates Z: 8 7.235 1.638 0.702 0.682 0.714 0.714 CB 1.162 8 residues pruned to eliminate duplicates Z: 13 16.148 1.857 0.679 0.920 1.000 0.833 CB 1.053 13 residues pruned to eliminate duplicates Z: 13 12.790 1.662 0.800 0.762 0.833 0.583 N 1.173 13 residues pruned to eliminate duplicates Z: 14 15.515 1.824 0.254 0.917 1.000 0.846 CB 1.327 14 residues pruned to eliminate duplicates Z: 7 5.952 1.509 0.173 0.838 0.833 0.833 CA 1.231 Z: 7 4.942 1.522 0.687 0.602 0.833 0.833 N 0.855 Z: 7 4.454 1.316 0.512 0.483 0.833 0.500 N 1.115 Z: 6 6.912 1.699 0.037 0.856 1.000 0.800 CB 1.294 6 residues pruned to eliminate duplicates Z: 33 31.609 1.948 0.576 0.822 0.969 0.812 CA 1.421 33 residues pruned to eliminate duplicates Z: 35 39.113 1.953 0.781 0.847 0.941 0.647 CB 1.522 35 residues pruned to eliminate duplicates Z: 8 3.057 1.389 0.153 0.514 0.714 0.571 CB 0.996 Z: 13 13.091 1.740 0.687 0.801 0.833 0.667 CA 1.187 6 residues pruned to eliminate duplicates Z: 7 7.174 1.653 0.589 0.576 0.833 0.500 N 1.243 7 residues pruned to eliminate duplicates Z: 64 39.149 1.919 0.722 0.631 0.905 0.667 CB 1.459 75 residues pruned to eliminate duplicates Z: 14 14.170 1.841 0.547 0.588 0.923 0.615 CA 1.374 28 residues pruned to eliminate duplicates Z: 7 9.991 1.623 0.573 0.668 1.000 1.000 N 1.368 7 residues pruned to eliminate duplicates Z: 13 16.148 1.895 0.533 0.829 0.917 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 24 15.334 1.883 0.611 0.508 0.783 0.261 CB 1.336 24 residues pruned to eliminate duplicates Z: 11 18.437 1.864 0.658 0.889 1.000 0.700 CA 1.358 Z: 9 2.951 1.379 0.590 0.321 0.750 0.500 CB 0.772 Z: 12 8.515 1.578 0.662 0.457 0.909 0.455 CB 1.125 Z: 26 22.153 1.701 0.687 0.836 0.960 0.800 CB 1.205 26 residues pruned to eliminate duplicates Z: 9 5.044 1.504 0.181 0.552 0.750 0.750 CB 1.273 8 residues pruned to eliminate duplicates Z: 18 27.269 1.969 0.742 0.834 1.000 0.765 CB 1.445 18 residues pruned to eliminate duplicates Z: 11 12.656 1.892 0.457 0.576 0.900 0.900 CB 1.499 11 residues pruned to eliminate duplicates Z: 14 8.387 1.720 0.396 0.365 0.923 0.462 CB 1.214 14 residues pruned to eliminate duplicates Z: 8 5.241 1.964 0.628 0.202 0.714 0.571 CA 1.235 Z: 13 13.394 1.929 1.001 0.608 1.000 0.917 CB 0.904 9 residues pruned to eliminate duplicates Z: 15 29.707 2.048 0.657 0.903 1.000 0.857 CA 1.667 15 residues pruned to eliminate duplicates Z: 12 10.085 1.876 0.446 0.445 0.909 0.545 CB 1.305 18 residues pruned to eliminate duplicates Z: 11 5.591 1.615 0.305 0.434 0.700 0.400 CA 1.283 Z: 24 14.811 1.632 0.475 0.795 0.913 0.696 CB 1.086 24 residues pruned to eliminate duplicates Z: 9 16.236 1.988 0.645 0.890 1.000 0.750 CA 1.262 9 residues pruned to eliminate duplicates Z: 15 27.700 1.987 0.830 0.898 1.000 0.929 CA 1.457 15 residues pruned to eliminate duplicates Z: 14 17.654 1.829 0.782 0.926 1.000 0.846 CB 1.054 14 residues pruned to eliminate duplicates Z: 9 6.522 1.397 0.354 0.688 1.000 0.875 CB 1.026 Z: 7 3.434 1.382 1.059 0.348 0.667 0.333 CA 0.871 Z: 13 14.904 1.792 0.817 0.926 0.917 0.667 CB 1.011 13 residues pruned to eliminate duplicates Z: 34 39.696 1.988 0.772 0.847 0.970 0.758 CB 1.502 34 residues pruned to eliminate duplicates Z: 8 3.432 1.380 0.675 0.356 0.714 0.429 CA 0.918 Z: 14 16.804 1.876 0.457 0.874 0.923 0.846 CB 1.344 14 residues pruned to eliminate duplicates Z: 19 10.678 1.734 0.451 0.303 0.889 0.500 CB 1.401 19 residues pruned to eliminate duplicates Z: 9 12.990 1.746 0.915 0.801 0.875 0.750 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 2.840 1.465 0.147 0.325 1.000 0.429 N 0.775 Z: 16 6.714 1.606 0.423 0.321 0.733 0.333 CB 1.259 Z: 26 20.549 1.672 0.558 0.773 0.920 0.680 CB 1.347 26 residues pruned to eliminate duplicates Z: 6 2.129 1.343 0.113 0.361 0.800 0.400 N 0.924 4 residues pruned to eliminate duplicates Z: 12 5.975 1.827 0.362 0.263 0.636 0.545 CB 1.490 12 residues pruned to eliminate duplicates Z: 15 16.935 1.865 0.544 0.619 1.000 0.500 CB 1.405 15 residues pruned to eliminate duplicates Z: 8 8.541 1.770 0.753 0.454 1.000 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 12 15.754 1.743 0.889 0.825 1.000 0.636 CA 1.088 11 residues pruned to eliminate duplicates Z: 9 5.270 1.528 0.195 0.392 1.000 0.750 CB 1.143 Z: 12 15.470 1.757 0.578 0.828 1.000 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 29 18.985 1.615 0.672 0.713 1.000 0.536 CB 1.096 29 residues pruned to eliminate duplicates Z: 16 22.871 1.741 0.960 0.876 1.000 0.867 CB 1.258 16 residues pruned to eliminate duplicates Z: 36 36.208 1.930 0.765 0.822 0.943 0.714 CA 1.442 36 residues pruned to eliminate duplicates Z: 22 29.320 1.931 0.815 0.807 0.905 0.810 CA 1.544 22 residues pruned to eliminate duplicates Z: 13 14.344 1.843 0.366 0.895 1.000 0.750 CB 1.179 13 residues pruned to eliminate duplicates Z: 35 19.670 1.848 0.795 0.444 0.853 0.500 CB 1.264 35 residues pruned to eliminate duplicates Z: 15 20.695 1.745 0.848 0.883 1.000 0.929 CB 1.240 15 residues pruned to eliminate duplicates Z: 9 5.997 1.635 0.412 0.558 0.875 0.625 CB 0.992 9 residues pruned to eliminate duplicates Z: 16 8.317 1.439 0.483 0.854 0.933 0.467 CB 0.796 Z: 10 10.327 1.730 0.508 0.828 0.889 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 34 18.114 1.807 0.761 0.388 0.970 0.606 CB 1.151 34 residues pruned to eliminate duplicates Z: 6 5.634 1.552 0.388 0.844 0.800 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 6 3.668 1.565 0.269 0.411 0.800 0.600 CA 1.133 6 residues pruned to eliminate duplicates Z: 25 16.582 1.670 0.586 0.821 0.917 0.583 CB 1.055 25 residues pruned to eliminate duplicates Z: 54 22.543 1.822 0.583 0.434 0.906 0.642 CB 1.270 54 residues pruned to eliminate duplicates Z: 16 24.399 1.935 0.645 0.915 1.000 0.867 CA 1.398 16 residues pruned to eliminate duplicates 6 1.138 1.397 0.140 0.344 0.600 0.600 CB 0.631 ? Z: 9 5.041 1.527 0.125 0.457 0.875 0.375 O 1.238 Z: 13 17.236 1.797 0.543 0.729 1.000 0.583 CA 1.460 12 residues pruned to eliminate duplicates Z: 14 18.499 1.834 0.633 0.923 1.000 0.923 CB 1.205 14 residues pruned to eliminate duplicates Z: 8 3.478 1.285 0.317 0.768 1.000 0.571 CB 0.613 Z: 9 12.708 1.624 0.839 0.654 1.000 0.250 CB 1.303 8 residues pruned to eliminate duplicates Z: 10 5.520 1.708 0.321 0.279 0.778 0.444 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 3.848 1.390 0.505 0.899 0.778 0.667 CB 0.563 8 residues pruned to eliminate duplicates Z: 6 4.621 1.283 0.656 0.724 0.800 0.800 N 0.993 Z: 7 6.949 1.613 0.640 0.763 0.833 0.833 CB 1.018 Z: 12 8.544 1.815 0.355 0.421 0.909 0.545 CB 1.251 12 residues pruned to eliminate duplicates Z: 23 9.551 1.746 0.593 0.280 0.818 0.455 CB 1.146 11 residues pruned to eliminate duplicates Z: 17 7.212 1.628 0.517 0.377 0.750 0.625 CA 1.110 33 residues pruned to eliminate duplicates Z: 7 10.598 1.727 0.479 0.847 1.000 0.833 CB 1.258 8 residues pruned to eliminate duplicates Z: 13 19.484 1.861 0.697 0.906 1.000 0.667 CB 1.267 13 residues pruned to eliminate duplicates Z: 9 7.776 1.456 0.679 0.595 0.875 0.375 N 1.174 9 residues pruned to eliminate duplicates Z: 7 11.226 1.753 0.470 0.815 1.000 0.667 CB 1.352 7 residues pruned to eliminate duplicates Z: 13 15.229 1.901 0.494 0.783 0.917 0.750 CB 1.317 13 residues pruned to eliminate duplicates Z: 14 9.581 1.526 0.393 0.579 1.000 0.615 CB 1.158 14 residues pruned to eliminate duplicates Z: 8 13.052 1.869 0.745 0.853 0.857 0.429 CA 1.304 8 residues pruned to eliminate duplicates Z: 8 14.199 1.855 0.951 0.665 0.857 0.429 N 1.484 8 residues pruned to eliminate duplicates Z: 11 6.674 1.461 0.487 0.771 0.800 0.300 CB 0.955 10 residues pruned to eliminate duplicates Z: 18 19.333 1.852 0.658 0.623 1.000 0.882 CB 1.360 18 residues pruned to eliminate duplicates Z: 9 5.804 1.669 0.473 0.406 0.750 0.625 CB 1.229 9 residues pruned to eliminate duplicates Z: 11 6.527 1.555 0.627 0.416 0.800 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 26 18.163 1.629 0.541 0.796 0.960 0.640 CB 1.163 26 residues pruned to eliminate duplicates Z: 8 6.431 1.564 0.536 0.769 0.714 0.714 CB 1.116 8 residues pruned to eliminate duplicates 6 1.638 1.527 0.241 0.292 0.600 0.400 CB 0.813 ? Z: 6 4.448 1.513 0.840 0.267 0.800 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 19 8.584 1.634 0.773 0.408 0.833 0.500 CB 0.923 19 residues pruned to eliminate duplicates Z: 11 6.043 1.524 0.089 0.804 0.900 0.800 CB 0.981 9 residues pruned to eliminate duplicates Z: 40 39.520 1.921 0.828 0.757 0.949 0.667 CA 1.512 40 residues pruned to eliminate duplicates Z: 7 2.631 1.366 0.303 0.481 0.667 0.333 CB 0.924 Z: 7 5.171 1.504 0.546 0.614 0.833 0.667 CB 0.978 Z: 16 7.250 1.734 0.670 0.329 0.667 0.333 CB 1.170 16 residues pruned to eliminate duplicates Z: 15 5.878 1.573 0.599 0.347 0.643 0.357 N 1.147 5 residues pruned to eliminate duplicates Z: 6 3.746 1.606 0.463 0.452 0.800 0.400 CB 0.936 Z: 8 6.012 1.610 0.924 0.373 0.714 0.571 O 1.176 8 residues pruned to eliminate duplicates Z: 9 10.594 1.573 1.146 0.842 1.000 0.500 CB 0.827 9 residues pruned to eliminate duplicates Z: 6 3.610 1.318 0.370 0.724 1.000 0.600 CB 0.730 Z: 6 8.109 1.520 0.801 0.784 1.000 1.000 O 1.032 Z: 12 11.428 1.930 0.919 0.527 1.000 0.818 CB 0.906 12 residues pruned to eliminate duplicates Z: 14 17.412 1.748 0.616 0.864 1.000 0.692 CA 1.253 14 residues pruned to eliminate duplicates Z: 9 7.000 1.515 0.660 0.681 0.875 0.625 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 14.376 1.774 0.940 0.791 1.000 0.833 CB 1.321 Z: 7 5.292 1.747 0.447 0.745 0.667 0.333 CB 1.030 7 residues pruned to eliminate duplicates Z: 13 16.440 1.906 0.938 0.517 1.000 0.667 CA 1.263 13 residues pruned to eliminate duplicates Z: 16 11.054 1.837 0.260 0.601 0.800 0.733 CB 1.400 16 residues pruned to eliminate duplicates Z: 9 2.874 1.362 0.542 0.345 0.625 0.500 CB 0.917 Z: 6 3.445 1.423 0.517 0.523 0.600 0.400 CA 1.163 6 residues pruned to eliminate duplicates Z: 11 8.654 1.486 0.735 0.569 0.900 0.800 CB 1.103 7 residues pruned to eliminate duplicates Z: 13 5.387 1.733 0.593 0.396 0.667 0.250 CB 0.943 13 residues pruned to eliminate duplicates Z: 10 4.911 1.406 0.634 0.805 0.889 0.778 CB 0.614 Z: 9 6.041 1.418 0.310 0.849 1.000 0.750 CB 0.852 8 residues pruned to eliminate duplicates Z: 14 7.784 1.589 0.427 0.413 0.846 0.538 CB 1.232 4 residues pruned to eliminate duplicates Z: 23 7.989 1.709 0.592 0.261 0.773 0.500 CB 1.065 30 residues pruned to eliminate duplicates Z: 10 8.111 1.637 0.597 0.717 0.778 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 14 3.695 1.412 0.344 0.401 0.769 0.308 CB 0.779 16 residues pruned to eliminate duplicates Z: 9 2.412 1.188 0.727 0.339 0.875 0.750 CB 0.566 Z: 7 4.677 1.475 0.058 0.739 1.000 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 15 17.957 1.690 0.691 0.852 1.000 0.571 CA 1.242 15 residues pruned to eliminate duplicates Z: 7 3.998 1.367 0.109 0.704 1.000 0.833 CB 0.894 7 residues pruned to eliminate duplicates Z: 9 5.977 1.602 0.243 0.654 0.875 0.625 CB 1.051 8 residues pruned to eliminate duplicates Z: 10 7.966 1.707 0.534 0.399 0.778 0.556 CB 1.451 34 residues pruned to eliminate duplicates Z: 34 41.440 1.968 0.873 0.854 0.970 0.848 CB 1.492 34 residues pruned to eliminate duplicates 8 1.624 1.303 0.334 0.502 1.000 0.714 CB 0.352 ? Z: 7 5.413 1.696 0.331 0.411 0.833 0.667 CA 1.290 7 residues pruned to eliminate duplicates 287 residues left after pruning, divided into chains as follows: A: 6 B: 16 C: 26 D: 7 E: 11 F: 6 G: 11 H: 8 I: 17 J: 7 K: 9 L: 56 M: 107 CC for partial structure against native data = 36.10 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.629, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1571 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 358 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.297 2.199 0.937 0.618 1.000 1.000 CB 1.282 B: 10 22.150 2.237 1.064 0.667 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates C: 11 24.243 2.230 1.085 0.589 1.000 0.900 CB 1.514 10 residues pruned to eliminate duplicates D: 14 15.258 1.961 0.256 0.882 1.000 0.692 CA 1.244 E: 18 10.977 1.968 0.491 0.325 0.824 0.471 CB 1.335 F: 17 38.887 2.194 0.982 0.865 1.000 0.562 CB 1.638 G: 15 41.116 2.380 0.931 0.934 1.000 0.643 CA 1.668 15 residues pruned to eliminate duplicates H: 16 40.709 2.338 0.951 0.902 1.000 0.667 CA 1.643 17 residues pruned to eliminate duplicates I: 14 9.608 1.860 0.357 0.423 0.846 0.385 CB 1.352 14 residues pruned to eliminate duplicates J: 15 32.210 2.272 0.813 0.921 0.929 0.714 CA 1.584 15 residues pruned to eliminate duplicates K: 13 22.103 2.108 0.408 0.929 1.000 0.917 CB 1.504 L: 10 12.359 2.052 0.573 0.501 0.889 0.444 CA 1.434 10 residues pruned to eliminate duplicates M: 14 14.765 1.986 0.275 0.887 1.000 0.692 CA 1.166 14 residues pruned to eliminate duplicates N: 13 16.561 2.050 1.046 0.438 0.917 0.750 CB 1.325 13 residues pruned to eliminate duplicates O: 10 10.275 1.680 1.073 0.623 0.778 0.556 N 1.126 P: 15 32.269 2.281 0.729 0.909 1.000 0.571 CA 1.552 15 residues pruned to eliminate duplicates Q: 13 19.498 2.117 1.375 0.499 0.917 0.750 CB 1.222 13 residues pruned to eliminate duplicates R: 15 33.410 2.366 0.737 0.903 1.000 0.929 CA 1.549 16 residues pruned to eliminate duplicates S: 12 11.453 1.688 0.446 0.833 0.818 0.636 CB 1.297 T: 16 42.910 2.323 1.015 0.913 1.000 0.600 CA 1.675 16 residues pruned to eliminate duplicates U: 17 32.346 2.218 0.762 0.875 1.000 0.812 CA 1.505 17 residues pruned to eliminate duplicates V: 13 17.966 2.020 0.657 0.783 0.833 0.583 CB 1.449 W: 14 18.631 1.965 0.412 0.888 1.000 0.923 CA 1.341 15 residues pruned to eliminate duplicates X: 15 16.153 1.856 0.633 0.798 1.000 0.714 CA 1.097 13 residues pruned to eliminate duplicates Y: 16 40.316 2.336 0.954 0.882 1.000 0.400 CA 1.651 15 residues pruned to eliminate duplicates Z: 14 14.730 1.994 0.036 0.912 0.923 0.846 CB 1.518 Z: 10 16.486 1.839 0.916 0.721 1.000 0.889 CB 1.278 9 residues pruned to eliminate duplicates Z: 9 21.788 2.082 1.118 0.695 1.000 0.750 CB 1.462 11 residues pruned to eliminate duplicates Z: 14 16.118 1.943 0.253 0.828 1.000 0.769 CB 1.383 13 residues pruned to eliminate duplicates Z: 11 22.374 2.161 0.427 0.926 1.000 0.900 CB 1.608 11 residues pruned to eliminate duplicates Z: 15 44.169 2.324 1.104 0.916 1.000 0.643 CA 1.705 16 residues pruned to eliminate duplicates Z: 12 20.814 2.025 0.718 0.859 0.909 0.636 CA 1.460 Z: 9 12.882 1.923 0.788 0.717 0.750 0.250 CB 1.451 9 residues pruned to eliminate duplicates Z: 37 37.839 2.103 0.638 0.818 0.917 0.778 CA 1.515 40 residues pruned to eliminate duplicates Z: 17 14.198 2.049 0.884 0.440 0.875 0.438 CB 1.118 3 residues pruned to eliminate duplicates Z: 11 7.694 1.777 0.253 0.572 0.900 0.800 CB 1.132 Z: 16 30.023 2.359 0.516 0.901 1.000 0.867 CA 1.548 16 residues pruned to eliminate duplicates Z: 28 30.766 2.196 0.444 0.840 0.926 0.741 CA 1.506 28 residues pruned to eliminate duplicates Z: 11 23.457 2.221 1.034 0.545 1.000 0.800 CB 1.572 11 residues pruned to eliminate duplicates Z: 12 17.054 1.981 0.495 0.851 0.909 0.636 CA 1.414 12 residues pruned to eliminate duplicates Z: 16 15.105 1.965 0.765 0.483 0.867 0.600 CB 1.319 15 residues pruned to eliminate duplicates Z: 18 18.214 2.131 0.344 0.552 0.941 0.765 CB 1.558 10 residues pruned to eliminate duplicates Z: 11 18.613 2.141 0.513 0.888 0.900 0.700 CB 1.455 11 residues pruned to eliminate duplicates Z: 29 26.325 2.018 0.971 0.558 0.857 0.393 CB 1.380 16 residues pruned to eliminate duplicates Z: 17 26.382 2.181 0.679 0.898 0.938 0.625 CA 1.374 17 residues pruned to eliminate duplicates Z: 12 17.611 2.039 0.371 0.886 1.000 1.000 CA 1.370 12 residues pruned to eliminate duplicates Z: 8 8.019 1.630 0.647 0.832 0.857 0.714 CB 0.989 Z: 12 9.300 1.954 0.332 0.360 0.909 0.636 CA 1.377 12 residues pruned to eliminate duplicates Z: 16 20.073 1.880 0.591 0.872 0.933 0.667 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 24.316 1.964 0.848 0.893 1.000 0.923 CB 1.333 14 residues pruned to eliminate duplicates Z: 14 20.322 2.000 0.515 0.914 1.000 0.769 CB 1.316 14 residues pruned to eliminate duplicates Z: 34 25.349 1.951 0.657 0.535 0.939 0.636 CA 1.404 18 residues pruned to eliminate duplicates Z: 16 38.748 2.275 1.034 0.915 1.000 0.667 CA 1.528 18 residues pruned to eliminate duplicates Z: 36 40.249 2.175 0.661 0.816 0.943 0.829 CA 1.517 36 residues pruned to eliminate duplicates Z: 62 31.844 1.952 0.680 0.468 0.951 0.574 CB 1.351 44 residues pruned to eliminate duplicates Z: 26 42.238 2.289 0.778 0.841 0.960 0.600 CA 1.612 26 residues pruned to eliminate duplicates Z: 36 22.994 2.093 0.606 0.432 0.914 0.600 CB 1.357 36 residues pruned to eliminate duplicates Z: 13 21.746 1.983 0.716 0.842 1.000 0.833 CA 1.374 13 residues pruned to eliminate duplicates Z: 7 6.953 1.928 0.027 0.776 1.000 1.000 CB 1.123 Z: 16 18.404 1.962 0.446 0.811 0.933 0.867 CB 1.369 14 residues pruned to eliminate duplicates Z: 11 27.286 2.176 0.881 0.886 1.000 0.700 CB 1.521 20 residues pruned to eliminate duplicates Z: 15 18.974 1.991 0.325 0.879 1.000 0.786 CB 1.394 15 residues pruned to eliminate duplicates Z: 8 10.417 1.891 0.261 0.754 1.000 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 9 16.744 2.205 0.726 0.568 0.875 0.750 CB 1.663 9 residues pruned to eliminate duplicates Z: 21 24.662 1.989 0.665 0.798 0.950 0.650 CA 1.350 21 residues pruned to eliminate duplicates Z: 13 18.025 2.083 0.328 0.920 1.000 0.833 CB 1.324 13 residues pruned to eliminate duplicates Z: 14 23.687 1.947 0.875 0.900 1.000 0.769 CB 1.286 14 residues pruned to eliminate duplicates Z: 8 23.688 2.148 0.831 0.783 1.000 0.714 CB 1.774 8 residues pruned to eliminate duplicates Z: 39 32.021 2.073 0.753 0.584 0.974 0.605 CB 1.354 40 residues pruned to eliminate duplicates Z: 14 23.547 1.996 0.642 0.911 0.923 0.769 CA 1.530 14 residues pruned to eliminate duplicates Z: 20 27.903 2.061 0.716 0.815 0.895 0.684 CA 1.538 20 residues pruned to eliminate duplicates Z: 17 9.373 1.770 0.212 0.389 1.000 0.625 CB 1.229 11 residues pruned to eliminate duplicates Z: 25 19.153 2.000 0.485 0.397 0.958 0.708 CB 1.531 25 residues pruned to eliminate duplicates Z: 39 15.979 1.910 0.355 0.411 0.842 0.579 CB 1.306 39 residues pruned to eliminate duplicates Z: 16 20.091 1.982 0.420 0.837 0.933 0.800 CB 1.477 16 residues pruned to eliminate duplicates Z: 14 18.404 1.986 0.412 0.936 1.000 0.846 CB 1.267 14 residues pruned to eliminate duplicates Z: 9 11.372 1.676 0.297 0.873 1.000 1.000 CB 1.348 Z: 8 7.223 1.704 0.115 0.569 1.000 0.714 C 1.344 Z: 11 20.282 2.096 0.414 0.893 1.000 1.000 CB 1.555 11 residues pruned to eliminate duplicates Z: 14 20.330 1.987 0.571 0.914 1.000 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 17 11.569 1.991 0.753 0.376 0.812 0.625 CB 1.165 17 residues pruned to eliminate duplicates Z: 24 14.335 2.015 0.352 0.434 0.826 0.478 CB 1.422 24 residues pruned to eliminate duplicates Z: 12 16.867 1.962 0.742 0.827 0.818 0.455 CB 1.370 12 residues pruned to eliminate duplicates Z: 14 17.820 1.956 0.420 0.879 1.000 0.769 CA 1.290 14 residues pruned to eliminate duplicates Z: 11 20.805 2.118 0.576 0.891 0.900 0.700 CB 1.575 11 residues pruned to eliminate duplicates Z: 16 18.793 1.947 0.360 0.800 0.933 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 16 21.881 1.981 0.431 0.899 1.000 0.800 CB 1.425 16 residues pruned to eliminate duplicates Z: 26 21.698 1.832 0.588 0.844 0.920 0.720 CB 1.207 24 residues pruned to eliminate duplicates Z: 7 5.614 1.667 0.501 0.626 1.000 0.667 CB 0.814 Z: 9 6.848 1.556 0.137 0.884 1.000 0.750 CB 0.988 9 residues pruned to eliminate duplicates Z: 17 10.839 1.953 0.231 0.419 0.938 0.500 CB 1.308 17 residues pruned to eliminate duplicates Z: 28 16.459 1.985 0.474 0.413 0.815 0.370 CB 1.455 28 residues pruned to eliminate duplicates Z: 14 20.456 1.999 0.667 0.916 1.000 0.692 CB 1.203 14 residues pruned to eliminate duplicates Z: 21 26.428 2.010 0.748 0.833 0.900 0.750 CB 1.402 21 residues pruned to eliminate duplicates Z: 8 9.020 1.690 0.520 0.558 1.000 0.857 CB 1.254 Z: 13 22.856 1.952 0.854 0.813 1.000 0.750 CA 1.388 13 residues pruned to eliminate duplicates Z: 27 34.899 2.177 0.654 0.866 0.923 0.769 CA 1.507 27 residues pruned to eliminate duplicates Z: 14 11.752 1.860 0.120 0.843 1.000 0.923 CB 1.165 14 residues pruned to eliminate duplicates 8 1.717 1.523 0.100 0.215 0.571 0.286 CB 0.948 ? Z: 8 4.356 1.424 0.640 0.529 0.857 0.714 N 0.800 8 residues pruned to eliminate duplicates Z: 23 16.901 1.843 0.367 0.826 0.909 0.818 CB 1.186 23 residues pruned to eliminate duplicates Z: 6 9.987 1.648 0.430 0.844 1.000 0.600 CA 1.410 Z: 9 6.942 1.983 0.478 0.363 0.750 0.750 N 1.294 Z: 55 45.091 2.104 0.839 0.640 0.889 0.593 CB 1.564 45 residues pruned to eliminate duplicates Z: 21 14.209 1.917 0.821 0.415 0.800 0.450 CB 1.244 21 residues pruned to eliminate duplicates Z: 16 6.187 1.598 0.686 0.295 0.733 0.333 CB 1.018 16 residues pruned to eliminate duplicates Z: 39 23.112 1.935 0.516 0.482 0.921 0.605 CB 1.412 39 residues pruned to eliminate duplicates Z: 7 6.136 1.469 1.104 0.557 0.833 0.667 CB 0.920 Z: 6 4.099 1.455 -0.116 0.882 1.000 1.000 N 1.031 Z: 13 18.280 2.079 0.143 0.914 1.000 0.917 CA 1.570 13 residues pruned to eliminate duplicates Z: 14 21.419 1.993 0.550 0.905 1.000 0.769 CB 1.369 14 residues pruned to eliminate duplicates Z: 25 17.301 2.033 0.321 0.482 0.917 0.750 CB 1.461 25 residues pruned to eliminate duplicates Z: 38 29.807 2.066 0.684 0.611 0.892 0.703 CA 1.422 38 residues pruned to eliminate duplicates Z: 14 19.572 2.011 0.446 0.894 1.000 0.538 CB 1.340 14 residues pruned to eliminate duplicates Z: 9 9.582 1.644 0.435 0.899 1.000 0.875 CB 1.026 9 residues pruned to eliminate duplicates Z: 17 20.640 1.908 0.457 0.893 0.938 0.812 CB 1.421 17 residues pruned to eliminate duplicates Z: 21 28.322 2.024 0.815 0.822 0.900 0.750 CA 1.449 21 residues pruned to eliminate duplicates Z: 10 12.673 1.805 0.899 0.817 0.889 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 8 8.417 1.808 0.160 0.662 1.000 0.571 CB 1.305 Z: 9 6.748 1.650 0.444 0.473 1.000 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 15 10.367 1.787 0.391 0.478 1.000 0.571 CB 1.140 15 residues pruned to eliminate duplicates Z: 21 9.515 1.729 0.437 0.392 0.800 0.600 CB 1.200 17 residues pruned to eliminate duplicates Z: 39 28.261 2.038 0.666 0.464 1.000 0.553 CB 1.401 39 residues pruned to eliminate duplicates Z: 13 15.368 1.784 0.613 0.874 0.917 0.417 CA 1.224 13 residues pruned to eliminate duplicates Z: 8 8.232 1.549 0.670 0.680 1.000 0.857 CA 1.019 8 residues pruned to eliminate duplicates Z: 11 3.718 1.438 0.206 0.258 0.800 0.600 CB 1.118 Z: 30 27.588 2.083 0.579 0.594 0.966 0.690 CA 1.475 30 residues pruned to eliminate duplicates Z: 25 20.078 1.843 0.599 0.844 0.917 0.792 CB 1.128 25 residues pruned to eliminate duplicates Z: 49 48.463 2.135 0.884 0.681 0.938 0.708 CB 1.570 50 residues pruned to eliminate duplicates Z: 10 13.618 1.622 0.620 0.895 1.000 0.778 CB 1.238 Z: 12 26.601 2.107 0.791 0.932 1.000 0.727 CB 1.484 12 residues pruned to eliminate duplicates Z: 15 16.481 1.828 0.520 0.924 1.000 0.714 CB 1.114 15 residues pruned to eliminate duplicates Z: 12 7.510 1.809 0.678 0.314 0.818 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 7 8.163 1.542 0.597 0.898 1.000 0.833 CA 0.969 6 residues pruned to eliminate duplicates Z: 13 8.371 1.663 0.301 0.814 0.917 0.667 CB 0.927 Z: 10 5.127 1.689 0.197 0.388 1.000 0.444 CB 0.952 10 residues pruned to eliminate duplicates Z: 20 19.053 2.057 0.504 0.641 0.947 0.632 CB 1.307 20 residues pruned to eliminate duplicates Z: 33 39.018 2.174 0.752 0.722 0.938 0.781 CA 1.580 33 residues pruned to eliminate duplicates Z: 9 5.182 1.815 -0.109 0.676 1.000 0.875 CB 0.963 9 residues pruned to eliminate duplicates Z: 6 2.713 1.598 0.936 0.532 0.600 0.600 CB 0.633 Z: 12 27.774 2.198 1.188 0.613 1.000 0.818 CB 1.564 11 residues pruned to eliminate duplicates Z: 6 10.771 1.796 0.777 0.732 1.000 0.800 CA 1.225 6 residues pruned to eliminate duplicates Z: 10 7.987 1.663 0.412 0.579 1.000 0.778 CA 1.050 Z: 15 15.968 1.916 0.982 0.503 0.786 0.571 CB 1.426 15 residues pruned to eliminate duplicates Z: 8 12.913 1.741 0.680 0.839 1.000 1.000 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 4.609 1.760 0.312 0.697 0.833 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 7 10.820 1.606 0.400 0.897 1.000 0.833 CA 1.407 7 residues pruned to eliminate duplicates Z: 9 8.997 1.670 0.291 0.923 1.000 0.875 CB 1.037 8 residues pruned to eliminate duplicates Z: 24 12.894 1.926 0.664 0.435 0.826 0.348 CB 1.087 35 residues pruned to eliminate duplicates Z: 6 7.120 1.467 1.052 0.761 1.000 0.800 C 0.839 Z: 10 14.734 1.884 0.881 0.573 1.000 0.778 N 1.292 9 residues pruned to eliminate duplicates Z: 17 8.917 1.553 0.604 0.497 0.875 0.625 CA 1.026 10 residues pruned to eliminate duplicates Z: 20 25.110 2.065 0.623 0.827 0.895 0.632 CA 1.448 20 residues pruned to eliminate duplicates Z: 23 11.913 1.756 0.464 0.428 0.909 0.591 CB 1.171 23 residues pruned to eliminate duplicates Z: 9 10.504 1.595 0.489 0.877 1.000 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 15 9.507 1.627 0.280 0.909 0.929 0.857 CB 0.933 14 residues pruned to eliminate duplicates Z: 56 26.730 1.913 0.487 0.488 0.964 0.691 CB 1.330 54 residues pruned to eliminate duplicates Z: 17 7.266 1.689 0.324 0.323 0.875 0.562 CB 1.129 17 residues pruned to eliminate duplicates Z: 11 11.321 2.051 0.252 0.514 1.000 0.500 CB 1.375 11 residues pruned to eliminate duplicates Z: 26 18.077 1.805 0.432 0.818 0.920 0.680 CB 1.153 26 residues pruned to eliminate duplicates Z: 7 3.182 1.577 0.229 0.457 0.667 0.500 CB 1.050 Z: 25 20.060 1.808 0.670 0.843 0.958 0.583 CB 1.054 25 residues pruned to eliminate duplicates Z: 20 26.830 1.957 0.746 0.796 0.947 0.632 CB 1.467 20 residues pruned to eliminate duplicates Z: 28 22.931 1.961 0.511 0.592 0.926 0.704 CA 1.472 28 residues pruned to eliminate duplicates 6 1.674 1.556 0.506 0.293 0.600 0.600 N 0.671 ? Z: 15 39.607 2.347 1.043 0.927 1.000 0.714 CA 1.547 15 residues pruned to eliminate duplicates Z: 10 6.370 1.517 0.445 0.706 0.889 0.556 CB 0.903 Z: 9 24.895 2.219 0.976 0.832 1.000 0.750 CA 1.507 9 residues pruned to eliminate duplicates Z: 10 14.056 2.058 0.373 0.858 1.000 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 8 9.985 1.971 0.582 0.592 0.857 0.857 CB 1.293 Z: 20 8.697 1.777 0.313 0.337 0.842 0.632 CB 1.213 20 residues pruned to eliminate duplicates Z: 9 9.341 1.624 0.517 0.882 1.000 0.875 CB 0.970 9 residues pruned to eliminate duplicates Z: 26 14.813 1.911 0.519 0.350 0.880 0.600 CB 1.365 26 residues pruned to eliminate duplicates Z: 19 16.437 1.864 0.791 0.744 0.833 0.444 CB 1.119 19 residues pruned to eliminate duplicates Z: 14 9.457 1.631 0.510 0.882 1.000 0.692 CB 0.771 14 residues pruned to eliminate duplicates Z: 8 7.923 1.827 0.417 0.455 0.857 0.714 N 1.413 Z: 8 4.208 1.551 0.077 0.471 0.857 0.429 CB 1.145 Z: 10 8.748 1.958 0.212 0.622 0.889 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 15 7.415 1.611 0.375 0.880 0.857 0.643 CB 0.756 15 residues pruned to eliminate duplicates Z: 9 9.229 1.604 0.663 0.866 1.000 1.000 CB 0.895 8 residues pruned to eliminate duplicates Z: 8 9.414 1.686 0.388 0.873 1.000 0.857 CB 1.107 8 residues pruned to eliminate duplicates Z: 21 30.475 2.008 0.749 0.840 0.950 0.750 CA 1.524 21 residues pruned to eliminate duplicates Z: 12 29.685 2.104 1.126 0.912 1.000 0.818 CA 1.417 12 residues pruned to eliminate duplicates Z: 13 9.916 1.645 0.609 0.883 0.917 0.667 CB 0.853 13 residues pruned to eliminate duplicates Z: 18 10.037 1.847 0.573 0.236 0.882 0.588 CB 1.290 18 residues pruned to eliminate duplicates Z: 8 8.924 1.732 0.478 0.623 0.857 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 10 6.730 1.741 0.706 0.485 0.778 0.333 CB 0.986 Z: 8 2.546 1.301 0.224 0.205 1.000 0.571 CB 0.858 Z: 6 3.921 1.631 -0.052 0.601 1.000 0.600 N 1.030 Z: 26 21.048 1.989 0.827 0.507 0.880 0.400 CB 1.308 89 residues pruned to eliminate duplicates Z: 15 12.055 1.982 0.295 0.569 0.786 0.643 CA 1.494 15 residues pruned to eliminate duplicates Z: 16 18.773 1.961 0.548 0.776 0.933 0.667 CB 1.340 16 residues pruned to eliminate duplicates Z: 11 13.145 1.616 0.743 0.901 1.000 0.400 CB 1.053 10 residues pruned to eliminate duplicates Z: 7 4.946 1.590 0.801 0.334 0.667 0.333 CB 1.268 Z: 8 19.848 1.913 1.278 0.785 1.000 0.857 CB 1.340 Z: 6 2.390 1.470 -0.043 0.298 0.800 0.800 C 1.190 6 residues pruned to eliminate duplicates Z: 6 4.386 1.441 0.555 0.530 1.000 0.600 CB 0.850 Z: 8 9.664 1.662 0.763 0.587 0.857 0.857 N 1.337 Z: 11 14.000 1.711 0.650 0.836 0.900 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 12 6.319 1.638 0.239 0.388 0.818 0.545 CA 1.292 18 residues pruned to eliminate duplicates Z: 17 37.542 2.158 1.093 0.932 0.938 0.188 CA 1.548 17 residues pruned to eliminate duplicates Z: 6 3.351 1.465 0.709 0.514 0.800 0.600 CB 0.737 6 residues pruned to eliminate duplicates Z: 7 6.233 1.854 0.285 0.676 0.833 0.500 CB 1.090 Z: 9 8.287 1.512 0.642 0.782 1.000 0.875 CB 0.920 9 residues pruned to eliminate duplicates Z: 10 10.137 1.554 0.344 0.820 1.000 0.667 CB 1.226 9 residues pruned to eliminate duplicates Z: 43 32.173 1.990 0.724 0.552 0.976 0.667 CB 1.409 Z: 19 22.096 1.997 0.599 0.618 1.000 0.667 CA 1.459 19 residues pruned to eliminate duplicates Z: 8 7.698 1.575 0.341 0.728 0.857 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 22 25.423 1.942 0.768 0.779 0.905 0.571 CA 1.396 22 residues pruned to eliminate duplicates Z: 29 38.339 2.132 0.808 0.833 0.929 0.714 CA 1.518 29 residues pruned to eliminate duplicates Z: 13 23.435 2.100 0.816 0.890 0.917 0.833 CA 1.393 13 residues pruned to eliminate duplicates Z: 16 8.085 1.576 0.313 0.602 1.000 0.667 CB 0.916 16 residues pruned to eliminate duplicates Z: 6 3.528 1.477 0.635 0.480 0.800 0.400 CB 0.834 Z: 20 29.762 1.997 0.712 0.806 1.000 0.737 CB 1.530 20 residues pruned to eliminate duplicates Z: 84 53.658 2.072 0.720 0.641 0.928 0.627 CA 1.561 97 residues pruned to eliminate duplicates Z: 17 17.178 1.983 0.396 0.494 1.000 0.812 CA 1.561 17 residues pruned to eliminate duplicates Z: 14 9.738 1.778 0.383 0.752 0.769 0.462 CB 1.140 14 residues pruned to eliminate duplicates Z: 36 21.228 1.833 0.763 0.456 0.943 0.571 CB 1.232 42 residues pruned to eliminate duplicates Z: 7 8.914 1.806 0.629 0.761 1.000 0.833 CA 0.980 8 residues pruned to eliminate duplicates Z: 6 2.141 1.274 0.363 0.296 0.800 0.400 N 0.866 Z: 7 3.904 1.421 -0.233 0.755 1.000 0.833 N 1.164 Z: 7 4.225 1.543 0.404 0.876 1.000 0.833 CB 0.579 7 residues pruned to eliminate duplicates Z: 9 4.387 1.623 -0.009 0.412 0.875 0.500 CB 1.208 5 residues pruned to eliminate duplicates Z: 7 3.748 1.367 0.449 0.705 0.833 0.833 CA 0.769 6 residues pruned to eliminate duplicates Z: 28 38.546 2.176 0.806 0.745 0.963 0.852 CA 1.575 28 residues pruned to eliminate duplicates Z: 10 13.471 1.644 0.587 0.866 1.000 0.556 CB 1.260 10 residues pruned to eliminate duplicates Z: 11 5.621 1.596 0.253 0.583 0.800 0.800 CB 1.026 11 residues pruned to eliminate duplicates Z: 6 5.099 1.320 0.622 0.623 1.000 0.800 CB 0.948 4 residues pruned to eliminate duplicates 7 0.729 1.681 0.877 0.818 0.833 0.667 CB 0.086 ? Z: 17 17.475 2.004 0.733 0.450 0.938 0.625 CA 1.413 17 residues pruned to eliminate duplicates Z: 7 3.377 1.723 0.534 0.096 0.833 0.333 CA 1.051 Z: 17 36.119 2.124 1.170 0.877 0.938 0.312 CA 1.518 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.335 1.681 0.320 0.402 0.833 0.667 CA 1.306 7 residues pruned to eliminate duplicates Z: 9 7.956 1.665 0.727 0.503 0.750 0.625 N 1.301 17 residues pruned to eliminate duplicates Z: 15 11.583 1.641 0.617 0.843 0.929 0.571 CB 0.936 14 residues pruned to eliminate duplicates Z: 15 8.040 1.573 0.372 0.870 0.929 0.643 CB 0.783 15 residues pruned to eliminate duplicates Z: 9 5.833 1.723 0.516 0.649 0.875 0.375 CB 0.785 9 residues pruned to eliminate duplicates Z: 11 5.985 1.664 0.500 0.547 0.700 0.300 CB 1.034 11 residues pruned to eliminate duplicates Z: 13 6.226 1.653 0.295 0.496 0.833 0.583 CB 1.012 12 residues pruned to eliminate duplicates Z: 12 8.494 1.728 0.408 0.849 0.909 0.636 CB 0.858 12 residues pruned to eliminate duplicates Z: 10 5.232 1.690 0.243 0.530 0.778 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 15 8.437 1.651 0.508 0.681 0.929 0.786 CB 0.826 15 residues pruned to eliminate duplicates Z: 11 4.878 1.557 0.543 0.696 1.000 0.800 CB 0.537 11 residues pruned to eliminate duplicates Z: 13 8.275 1.672 0.397 0.771 0.917 0.667 CB 0.878 13 residues pruned to eliminate duplicates Z: 12 9.404 1.767 0.497 0.850 0.909 0.636 CB 0.873 12 residues pruned to eliminate duplicates Z: 11 5.602 1.455 0.461 0.383 1.000 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 13 9.262 1.669 0.323 0.873 1.000 0.667 CB 0.882 13 residues pruned to eliminate duplicates Z: 18 9.387 1.571 0.575 0.723 0.941 0.529 CB 0.800 18 residues pruned to eliminate duplicates Z: 6 4.404 1.584 0.422 0.607 0.800 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 5.878 1.690 0.673 0.732 0.800 0.800 CB 0.944 6 residues pruned to eliminate duplicates Z: 6 7.330 1.687 0.863 0.808 0.800 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 4.438 1.699 0.308 0.670 0.800 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 7 5.120 1.621 0.221 0.831 0.833 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 20 14.399 1.810 0.100 0.754 1.000 0.789 CB 1.324 20 residues pruned to eliminate duplicates Z: 26 18.639 1.834 0.270 0.792 0.960 0.760 CB 1.291 26 residues pruned to eliminate duplicates Z: 21 15.628 1.799 0.266 0.777 0.950 0.850 CB 1.265 21 residues pruned to eliminate duplicates Z: 22 14.074 1.833 0.239 0.807 0.905 0.810 CB 1.143 22 residues pruned to eliminate duplicates Z: 18 12.985 1.902 0.175 0.713 0.882 0.706 CB 1.316 18 residues pruned to eliminate duplicates Z: 14 14.448 2.034 0.328 0.766 0.846 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 14 12.374 1.995 0.263 0.738 0.769 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 25 18.815 1.837 0.276 0.783 1.000 0.750 CB 1.277 26 residues pruned to eliminate duplicates Z: 14 18.064 1.988 0.308 0.868 0.923 0.692 CB 1.526 14 residues pruned to eliminate duplicates Z: 18 19.512 1.916 0.574 0.712 0.941 0.588 CB 1.375 18 residues pruned to eliminate duplicates Z: 21 19.986 1.843 0.561 0.739 1.000 0.550 CB 1.254 21 residues pruned to eliminate duplicates Z: 25 21.036 1.852 0.565 0.784 0.958 0.625 CB 1.204 25 residues pruned to eliminate duplicates Z: 24 20.772 1.825 0.543 0.786 1.000 0.652 CB 1.196 24 residues pruned to eliminate duplicates Z: 19 19.892 1.907 0.627 0.759 1.000 0.500 CB 1.201 19 residues pruned to eliminate duplicates Z: 26 19.414 1.812 0.495 0.762 0.920 0.560 CB 1.234 26 residues pruned to eliminate duplicates Z: 26 19.361 1.809 0.564 0.773 0.880 0.600 CB 1.222 26 residues pruned to eliminate duplicates Z: 26 20.509 1.820 0.537 0.800 0.960 0.640 CB 1.175 26 residues pruned to eliminate duplicates Z: 17 21.503 1.961 0.689 0.819 1.000 0.625 CB 1.231 18 residues pruned to eliminate duplicates Z: 16 24.898 1.965 0.768 0.858 1.000 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 10 9.159 1.623 0.494 0.499 1.000 0.333 CB 1.260 10 residues pruned to eliminate duplicates Z: 7 8.655 1.849 0.337 0.800 0.833 0.667 CA 1.320 7 residues pruned to eliminate duplicates Z: 10 7.038 1.732 0.334 0.508 0.778 0.556 CA 1.295 8 residues pruned to eliminate duplicates Z: 8 9.507 1.725 0.477 0.813 1.000 0.714 CB 1.074 10 residues pruned to eliminate duplicates Z: 8 8.986 1.645 0.455 0.743 1.000 0.714 CA 1.141 7 residues pruned to eliminate duplicates Z: 11 9.711 1.633 0.438 0.855 0.800 0.700 CB 1.206 11 residues pruned to eliminate duplicates Z: 13 10.966 1.659 0.472 0.804 0.833 0.417 CB 1.193 13 residues pruned to eliminate duplicates Z: 13 11.568 1.682 0.541 0.765 0.833 0.417 CB 1.223 13 residues pruned to eliminate duplicates Z: 15 10.996 1.606 0.592 0.721 0.929 0.500 CB 1.014 15 residues pruned to eliminate duplicates Z: 18 10.016 1.498 0.342 0.667 0.941 0.471 CB 1.100 12 residues pruned to eliminate duplicates Z: 12 12.146 1.533 0.435 0.830 1.000 0.273 CB 1.252 12 residues pruned to eliminate duplicates Z: 12 13.611 1.620 0.585 0.865 1.000 0.545 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 9.250 1.617 0.593 0.804 0.917 0.333 CB 0.867 13 residues pruned to eliminate duplicates Z: 14 11.334 1.641 0.621 0.768 1.000 0.308 CB 0.933 14 residues pruned to eliminate duplicates Z: 9 3.899 1.351 0.355 0.378 0.875 0.500 CA 0.980 Z: 10 7.492 1.583 0.502 0.676 0.889 0.333 CB 1.005 9 residues pruned to eliminate duplicates Z: 10 7.835 1.539 0.730 0.744 0.889 0.667 CB 0.887 10 residues pruned to eliminate duplicates Z: 11 10.349 1.558 0.573 0.778 1.000 0.700 CB 1.045 11 residues pruned to eliminate duplicates Z: 10 6.285 1.477 0.315 0.668 0.889 0.444 CA 1.039 10 residues pruned to eliminate duplicates Z: 25 9.563 1.557 0.436 0.508 0.792 0.583 CA 1.094 30 residues pruned to eliminate duplicates Z: 7 6.940 1.879 0.512 0.504 0.833 0.667 CA 1.191 7 residues pruned to eliminate duplicates Z: 18 9.051 1.711 0.245 0.343 1.000 0.471 CA 1.223 18 residues pruned to eliminate duplicates Z: 8 6.370 1.707 0.613 0.306 0.857 0.429 CB 1.265 8 residues pruned to eliminate duplicates Z: 21 12.676 1.790 0.517 0.436 0.900 0.600 CB 1.238 21 residues pruned to eliminate duplicates Z: 21 10.714 1.729 0.428 0.326 0.950 0.550 CA 1.237 18 residues pruned to eliminate duplicates Z: 6 6.118 1.805 0.678 0.442 0.800 0.800 CA 1.199 6 residues pruned to eliminate duplicates Z: 21 14.192 1.780 0.545 0.480 0.950 0.600 CB 1.240 22 residues pruned to eliminate duplicates Z: 7 4.709 1.501 0.473 0.388 1.000 0.667 CA 0.980 7 residues pruned to eliminate duplicates Z: 22 12.413 1.792 0.426 0.471 0.857 0.619 CB 1.274 22 residues pruned to eliminate duplicates Z: 9 7.469 1.868 0.077 0.642 1.000 0.875 CB 1.149 9 residues pruned to eliminate duplicates Z: 25 17.334 1.978 0.574 0.491 0.833 0.458 CB 1.376 25 residues pruned to eliminate duplicates Z: 21 14.724 1.952 0.577 0.463 0.850 0.350 CB 1.307 21 residues pruned to eliminate duplicates Z: 8 3.200 1.754 -0.375 0.425 0.857 0.571 CB 1.392 Z: 17 7.780 1.793 0.179 0.448 0.812 0.438 CB 1.194 8 residues pruned to eliminate duplicates Z: 20 17.890 2.109 0.462 0.566 0.895 0.789 CB 1.396 37 residues pruned to eliminate duplicates Z: 22 17.395 1.988 0.468 0.559 0.857 0.524 CB 1.434 Z: 12 17.893 1.972 0.829 0.773 0.818 0.273 CA 1.436 12 residues pruned to eliminate duplicates Z: 31 22.834 2.009 0.616 0.477 0.900 0.533 CB 1.461 52 residues pruned to eliminate duplicates Z: 12 20.974 2.055 0.605 0.884 1.000 0.636 CA 1.386 Z: 11 19.743 2.095 0.577 0.849 0.900 0.700 CB 1.556 11 residues pruned to eliminate duplicates Z: 12 17.191 1.983 0.626 0.788 0.909 0.455 CB 1.373 12 residues pruned to eliminate duplicates Z: 23 17.739 1.978 0.574 0.559 0.864 0.500 CB 1.329 23 residues pruned to eliminate duplicates Z: 19 20.995 2.066 0.518 0.664 0.944 0.667 CB 1.436 20 residues pruned to eliminate duplicates Z: 6 4.057 1.527 0.621 0.427 0.600 0.400 N 1.317 6 residues pruned to eliminate duplicates Z: 28 19.067 2.001 0.605 0.521 0.889 0.593 CB 1.259 28 residues pruned to eliminate duplicates Z: 19 22.742 2.052 0.646 0.632 0.944 0.500 CB 1.485 19 residues pruned to eliminate duplicates Z: 28 25.120 2.045 0.881 0.528 0.926 0.556 CB 1.320 28 residues pruned to eliminate duplicates Z: 16 19.179 2.063 0.635 0.524 0.933 0.667 CA 1.536 16 residues pruned to eliminate duplicates Z: 19 22.173 2.012 0.744 0.636 0.889 0.444 CB 1.475 19 residues pruned to eliminate duplicates Z: 17 26.238 2.101 0.674 0.705 1.000 0.562 CB 1.547 17 residues pruned to eliminate duplicates Z: 29 19.861 2.018 0.617 0.473 0.893 0.500 CB 1.325 29 residues pruned to eliminate duplicates Z: 28 20.789 2.002 0.751 0.461 0.852 0.370 CB 1.395 28 residues pruned to eliminate duplicates Z: 22 21.217 1.944 0.916 0.627 0.857 0.619 CB 1.287 22 residues pruned to eliminate duplicates Z: 25 18.376 1.960 0.762 0.430 0.792 0.458 CB 1.475 25 residues pruned to eliminate duplicates Z: 27 17.390 1.998 0.632 0.420 0.885 0.538 CB 1.284 27 residues pruned to eliminate duplicates Z: 36 17.061 1.971 0.565 0.393 0.800 0.371 CB 1.309 36 residues pruned to eliminate duplicates Z: 40 29.349 2.018 0.687 0.514 0.923 0.564 CB 1.475 40 residues pruned to eliminate duplicates Z: 26 16.366 2.002 0.414 0.451 0.880 0.560 CB 1.382 26 residues pruned to eliminate duplicates Z: 10 9.195 2.001 1.033 0.298 0.889 0.444 CB 1.063 10 residues pruned to eliminate duplicates Z: 10 6.859 1.928 0.538 0.192 0.778 0.222 N 1.432 10 residues pruned to eliminate duplicates Z: 28 24.888 2.026 0.935 0.517 0.889 0.481 CB 1.352 28 residues pruned to eliminate duplicates Z: 27 22.051 2.094 0.566 0.485 0.846 0.615 CB 1.582 27 residues pruned to eliminate duplicates Z: 26 24.002 2.085 0.705 0.541 0.920 0.560 CB 1.410 26 residues pruned to eliminate duplicates Z: 23 15.744 2.074 0.568 0.420 0.818 0.545 CB 1.371 23 residues pruned to eliminate duplicates Z: 37 20.386 1.964 0.618 0.387 0.889 0.500 CB 1.356 37 residues pruned to eliminate duplicates Z: 38 21.708 2.034 0.473 0.418 0.946 0.595 CB 1.371 38 residues pruned to eliminate duplicates Z: 22 14.335 2.024 0.336 0.389 0.905 0.476 CB 1.439 22 residues pruned to eliminate duplicates Z: 25 14.989 1.976 0.423 0.370 0.875 0.500 CB 1.429 25 residues pruned to eliminate duplicates Z: 22 14.271 1.999 0.334 0.415 0.952 0.476 CB 1.340 22 residues pruned to eliminate duplicates Z: 26 15.421 1.942 0.269 0.402 0.960 0.520 CB 1.447 26 residues pruned to eliminate duplicates Z: 20 13.256 1.981 0.508 0.328 0.842 0.526 CB 1.460 20 residues pruned to eliminate duplicates Z: 18 12.960 2.023 0.438 0.402 0.882 0.471 CB 1.357 18 residues pruned to eliminate duplicates Z: 23 13.660 2.068 0.363 0.396 0.818 0.500 CB 1.409 23 residues pruned to eliminate duplicates Z: 18 14.071 1.960 0.318 0.459 1.000 0.647 CB 1.377 18 residues pruned to eliminate duplicates Z: 19 12.715 1.917 0.338 0.366 0.944 0.444 CB 1.429 19 residues pruned to eliminate duplicates Z: 17 14.082 1.966 0.313 0.402 1.000 0.375 CA 1.511 17 residues pruned to eliminate duplicates Z: 10 9.858 2.072 0.520 0.514 0.778 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 13 9.632 1.910 0.342 0.387 0.917 0.500 CB 1.335 13 residues pruned to eliminate duplicates Z: 21 13.137 1.927 0.361 0.397 0.950 0.550 CB 1.315 21 residues pruned to eliminate duplicates Z: 24 15.054 2.046 0.470 0.378 0.870 0.435 CB 1.368 24 residues pruned to eliminate duplicates Z: 8 15.606 2.127 0.440 0.684 1.000 0.714 CB 1.625 8 residues pruned to eliminate duplicates Z: 19 13.110 1.947 0.404 0.437 0.889 0.556 CB 1.357 19 residues pruned to eliminate duplicates Z: 17 11.063 2.003 0.247 0.424 0.938 0.812 CB 1.278 17 residues pruned to eliminate duplicates Z: 33 19.305 2.089 0.656 0.371 0.875 0.625 CB 1.295 33 residues pruned to eliminate duplicates Z: 55 28.688 2.039 0.757 0.420 0.889 0.519 CB 1.333 55 residues pruned to eliminate duplicates Z: 14 15.940 2.146 0.776 0.480 0.846 0.769 CA 1.399 14 residues pruned to eliminate duplicates Z: 39 22.284 2.080 0.629 0.359 0.895 0.553 CB 1.389 39 residues pruned to eliminate duplicates Z: 32 16.508 2.002 0.547 0.330 0.839 0.452 CB 1.375 32 residues pruned to eliminate duplicates Z: 10 7.766 2.061 0.850 0.151 0.778 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 9 10.714 2.062 0.764 0.320 0.875 0.875 CA 1.452 9 residues pruned to eliminate duplicates Z: 12 10.094 1.890 0.649 0.449 0.727 0.545 CB 1.416 12 residues pruned to eliminate duplicates Z: 14 18.215 2.126 1.100 0.510 0.923 0.692 CB 1.214 14 residues pruned to eliminate duplicates Z: 12 22.709 2.214 1.189 0.532 0.909 0.727 CB 1.506 12 residues pruned to eliminate duplicates Z: 34 25.941 2.147 0.785 0.452 0.879 0.667 CB 1.408 35 residues pruned to eliminate duplicates Z: 12 23.394 2.180 0.951 0.605 1.000 0.818 CB 1.501 11 residues pruned to eliminate duplicates Z: 10 14.689 1.968 0.952 0.538 1.000 0.222 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 17.026 2.024 0.914 0.673 1.000 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 26 20.539 2.102 0.531 0.541 0.920 0.640 CB 1.333 38 residues pruned to eliminate duplicates Z: 18 11.193 1.926 0.755 0.409 0.765 0.529 CB 1.156 11 residues pruned to eliminate duplicates Z: 10 12.608 1.849 0.867 0.758 0.889 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 11 10.212 2.051 0.581 0.434 1.000 0.600 CB 1.066 11 residues pruned to eliminate duplicates Z: 25 9.533 1.919 0.527 0.250 0.792 0.583 CB 1.118 20 residues pruned to eliminate duplicates Z: 10 14.610 2.158 0.623 0.446 1.000 0.556 CB 1.470 10 residues pruned to eliminate duplicates Z: 12 13.684 2.051 0.979 0.372 0.909 0.545 CB 1.282 12 residues pruned to eliminate duplicates Z: 17 19.005 2.132 0.383 0.587 1.000 0.750 CB 1.483 17 residues pruned to eliminate duplicates Z: 48 18.873 1.916 0.488 0.418 0.830 0.596 CB 1.268 48 residues pruned to eliminate duplicates Z: 24 18.932 2.109 0.363 0.527 0.913 0.696 CB 1.465 24 residues pruned to eliminate duplicates Z: 24 21.242 2.082 0.583 0.584 0.913 0.609 CB 1.358 24 residues pruned to eliminate duplicates Z: 23 7.708 1.878 0.379 0.251 0.727 0.182 CB 1.161 23 residues pruned to eliminate duplicates Z: 58 40.206 2.062 0.672 0.596 0.895 0.632 CB 1.575 58 residues pruned to eliminate duplicates Z: 89 51.914 2.081 0.611 0.622 0.932 0.648 CA 1.579 89 residues pruned to eliminate duplicates Z: 66 41.274 2.076 0.690 0.599 0.877 0.677 CA 1.514 66 residues pruned to eliminate duplicates Z: 21 14.334 1.835 0.496 0.501 0.900 0.550 CB 1.296 21 residues pruned to eliminate duplicates Z: 48 44.594 2.141 0.680 0.697 0.957 0.745 CA 1.577 48 residues pruned to eliminate duplicates Z: 45 49.514 2.179 0.754 0.740 0.977 0.568 CB 1.611 45 residues pruned to eliminate duplicates Z: 49 43.853 2.151 0.716 0.692 0.958 0.750 CA 1.501 49 residues pruned to eliminate duplicates Z: 38 43.092 2.235 0.758 0.778 0.946 0.811 CA 1.491 38 residues pruned to eliminate duplicates Z: 54 41.071 2.100 0.696 0.645 0.925 0.717 CA 1.496 54 residues pruned to eliminate duplicates Z: 54 40.953 2.079 0.709 0.614 0.925 0.660 CA 1.538 54 residues pruned to eliminate duplicates Z: 50 39.512 2.140 0.678 0.664 0.898 0.735 CA 1.504 50 residues pruned to eliminate duplicates Z: 53 44.070 2.141 0.622 0.655 0.942 0.692 CB 1.617 53 residues pruned to eliminate duplicates Z: 55 40.862 2.113 0.659 0.661 0.907 0.704 CB 1.506 55 residues pruned to eliminate duplicates Z: 48 49.404 2.133 0.852 0.700 0.957 0.596 CA 1.588 48 residues pruned to eliminate duplicates Z: 51 46.542 2.097 0.760 0.695 0.960 0.700 CA 1.555 51 residues pruned to eliminate duplicates Z: 51 43.866 2.129 0.731 0.646 0.920 0.660 CB 1.596 51 residues pruned to eliminate duplicates Z: 54 40.825 2.116 0.771 0.665 0.887 0.660 CB 1.449 54 residues pruned to eliminate duplicates Z: 49 42.747 2.157 0.673 0.687 0.938 0.646 CA 1.537 49 residues pruned to eliminate duplicates Z: 56 44.999 2.086 0.762 0.640 0.927 0.636 CB 1.562 56 residues pruned to eliminate duplicates Z: 49 43.266 2.121 0.776 0.674 0.938 0.729 CA 1.506 49 residues pruned to eliminate duplicates Z: 93 56.393 2.081 0.748 0.611 0.946 0.641 CB 1.539 89 residues pruned to eliminate duplicates Z: 34 43.639 2.260 0.659 0.822 1.000 0.758 CA 1.533 34 residues pruned to eliminate duplicates Z: 39 41.819 2.187 0.729 0.766 0.921 0.684 CA 1.538 39 residues pruned to eliminate duplicates Z: 23 37.186 2.294 0.721 0.789 1.000 0.727 CA 1.558 23 residues pruned to eliminate duplicates Z: 42 42.442 2.141 0.763 0.733 0.951 0.659 CA 1.497 42 residues pruned to eliminate duplicates Z: 52 41.756 2.107 0.774 0.632 0.922 0.686 CA 1.499 52 residues pruned to eliminate duplicates Z: 48 48.686 2.161 0.787 0.711 0.957 0.638 CA 1.586 48 residues pruned to eliminate duplicates Z: 49 47.358 2.144 0.817 0.686 0.958 0.646 CB 1.543 68 residues pruned to eliminate duplicates Z: 17 37.948 2.236 1.052 0.853 0.938 0.500 CA 1.630 17 residues pruned to eliminate duplicates Z: 78 49.843 2.117 0.626 0.641 0.935 0.610 CB 1.547 78 residues pruned to eliminate duplicates Z: 50 44.726 2.128 0.822 0.662 0.918 0.531 CB 1.543 50 residues pruned to eliminate duplicates Z: 54 45.038 2.141 0.739 0.650 0.925 0.585 CB 1.563 54 residues pruned to eliminate duplicates Z: 59 42.701 2.063 0.814 0.615 0.914 0.603 CB 1.471 59 residues pruned to eliminate duplicates Z: 49 48.066 2.142 0.813 0.693 0.938 0.604 CB 1.597 49 residues pruned to eliminate duplicates Z: 53 45.492 2.128 0.757 0.659 0.942 0.692 CB 1.545 53 residues pruned to eliminate duplicates Z: 60 45.735 2.091 0.800 0.623 0.915 0.593 CA 1.539 60 residues pruned to eliminate duplicates Z: 57 43.560 2.097 0.835 0.618 0.911 0.500 CB 1.485 50 residues pruned to eliminate duplicates Z: 18 27.858 2.271 0.694 0.806 1.000 0.765 CA 1.345 18 residues pruned to eliminate duplicates Z: 80 52.304 2.093 0.757 0.636 0.924 0.620 CB 1.525 80 residues pruned to eliminate duplicates Z: 75 50.529 2.093 0.678 0.656 0.919 0.527 CA 1.574 75 residues pruned to eliminate duplicates Z: 90 50.410 2.044 0.719 0.628 0.944 0.584 CB 1.428 104 residues pruned to eliminate duplicates Z: 6 3.694 1.499 0.778 0.359 0.800 0.400 N 0.902 6 residues pruned to eliminate duplicates Z: 66 34.771 1.952 0.688 0.492 0.938 0.615 CB 1.405 66 residues pruned to eliminate duplicates Z: 68 27.860 1.924 0.602 0.445 0.896 0.537 CB 1.305 68 residues pruned to eliminate duplicates Z: 48 25.399 1.933 0.644 0.485 0.894 0.596 CB 1.325 48 residues pruned to eliminate duplicates Z: 42 18.771 1.874 0.415 0.474 0.829 0.537 CB 1.369 42 residues pruned to eliminate duplicates Z: 33 19.693 1.873 0.430 0.528 0.906 0.531 CB 1.395 33 residues pruned to eliminate duplicates Z: 41 26.373 1.960 0.524 0.584 0.950 0.600 CB 1.356 71 residues pruned to eliminate duplicates Z: 7 3.888 1.715 0.009 0.515 0.833 0.333 CA 1.084 7 residues pruned to eliminate duplicates Z: 30 21.511 2.010 0.487 0.541 0.897 0.621 CA 1.431 30 residues pruned to eliminate duplicates Z: 40 24.951 1.946 0.622 0.480 0.897 0.590 CB 1.439 40 residues pruned to eliminate duplicates Z: 38 23.175 1.938 0.559 0.482 0.892 0.676 CB 1.440 38 residues pruned to eliminate duplicates Z: 58 32.159 1.951 0.604 0.562 0.930 0.649 CB 1.378 58 residues pruned to eliminate duplicates Z: 48 29.111 2.007 0.592 0.526 0.936 0.681 CB 1.383 48 residues pruned to eliminate duplicates Z: 65 35.198 1.989 0.567 0.542 0.953 0.625 CB 1.421 65 residues pruned to eliminate duplicates Z: 29 30.798 2.118 0.586 0.638 1.000 0.679 CB 1.524 29 residues pruned to eliminate duplicates Z: 33 26.281 1.978 0.515 0.571 0.969 0.719 CA 1.494 33 residues pruned to eliminate duplicates Z: 49 29.226 1.973 0.709 0.494 0.896 0.521 CB 1.405 49 residues pruned to eliminate duplicates Z: 33 28.437 2.063 0.716 0.552 0.906 0.688 CB 1.489 33 residues pruned to eliminate duplicates Z: 60 28.296 1.900 0.698 0.479 0.915 0.610 CB 1.275 60 residues pruned to eliminate duplicates Z: 48 36.458 2.005 0.818 0.591 0.936 0.660 CB 1.427 59 residues pruned to eliminate duplicates Z: 32 23.841 2.033 0.682 0.516 0.935 0.645 CB 1.317 32 residues pruned to eliminate duplicates Z: 29 29.478 2.107 0.692 0.611 0.929 0.679 CA 1.514 29 residues pruned to eliminate duplicates Z: 71 33.547 1.953 0.724 0.484 0.886 0.629 CB 1.367 71 residues pruned to eliminate duplicates Z: 61 30.324 1.974 0.664 0.471 0.917 0.617 CB 1.339 61 residues pruned to eliminate duplicates Z: 88 39.302 2.007 0.723 0.484 0.920 0.575 CB 1.347 88 residues pruned to eliminate duplicates Z: 50 31.273 2.003 0.709 0.504 0.939 0.673 CB 1.385 50 residues pruned to eliminate duplicates Z: 87 39.640 1.928 0.752 0.495 0.965 0.558 CB 1.318 87 residues pruned to eliminate duplicates Z: 13 22.662 2.123 1.233 0.564 1.000 0.667 CB 1.296 Z: 6 5.435 1.702 0.600 0.469 1.000 1.000 CA 0.921 6 residues pruned to eliminate duplicates Z: 15 17.190 1.889 0.964 0.531 1.000 0.643 CB 1.201 15 residues pruned to eliminate duplicates Z: 47 29.590 1.997 0.744 0.485 0.935 0.587 CB 1.361 60 residues pruned to eliminate duplicates Z: 11 5.313 1.742 0.730 0.230 0.600 0.200 CB 1.274 Z: 18 9.392 1.574 0.671 0.663 0.765 0.588 CB 0.973 Z: 9 12.527 1.700 0.560 0.875 1.000 0.875 CB 1.214 9 residues pruned to eliminate duplicates Z: 22 18.448 1.874 0.828 0.595 0.905 0.762 CB 1.186 29 residues pruned to eliminate duplicates Z: 6 4.403 1.484 0.055 0.814 1.000 0.800 CB 0.957 6 residues pruned to eliminate duplicates Z: 55 31.422 1.942 0.727 0.529 0.870 0.611 CB 1.422 77 residues pruned to eliminate duplicates Z: 49 36.472 2.017 0.768 0.600 0.958 0.688 CB 1.400 49 residues pruned to eliminate duplicates Z: 9 9.155 1.661 0.332 0.759 1.000 0.750 CB 1.162 Z: 10 10.929 1.693 0.366 0.852 1.000 0.778 CB 1.165 9 residues pruned to eliminate duplicates Z: 10 9.457 1.695 0.203 0.865 1.000 1.000 CB 1.133 10 residues pruned to eliminate duplicates Z: 10 13.023 1.655 0.811 0.851 1.000 0.556 CB 1.073 10 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 6 B: 21 C: 24 D: 9 E: 18 F: 23 G: 21 H: 120 I: 10 CC for partial structure against native data = 29.65 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.725 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1608 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 359 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 13.921 1.926 0.421 0.403 0.808 0.538 CB 1.367 B: 13 12.066 2.071 0.688 0.415 0.917 0.500 CB 1.188 C: 28 37.797 2.222 0.837 0.816 0.926 0.778 CA 1.463 D: 18 32.029 2.066 1.027 0.829 0.941 0.529 CA 1.484 19 residues pruned to eliminate duplicates E: 16 13.117 2.083 0.604 0.425 0.867 0.600 CB 1.265 17 residues pruned to eliminate duplicates F: 28 31.462 2.244 0.513 0.838 0.963 0.889 CA 1.384 27 residues pruned to eliminate duplicates G: 24 17.260 2.006 0.400 0.455 0.913 0.652 CB 1.470 27 residues pruned to eliminate duplicates H: 36 21.579 2.123 0.504 0.410 0.886 0.600 CB 1.417 37 residues pruned to eliminate duplicates I: 18 32.332 2.218 0.798 0.829 1.000 0.882 CA 1.480 17 residues pruned to eliminate duplicates J: 17 28.909 2.237 0.612 0.863 1.000 0.938 CA 1.470 17 residues pruned to eliminate duplicates K: 10 7.226 1.864 0.606 0.404 0.778 0.556 CB 1.144 L: 16 43.483 2.360 1.224 0.852 1.000 0.400 CA 1.582 17 residues pruned to eliminate duplicates M: 16 42.412 2.343 1.091 0.834 1.000 0.267 CA 1.676 16 residues pruned to eliminate duplicates N: 16 24.688 2.382 0.332 0.873 1.000 0.933 CA 1.462 16 residues pruned to eliminate duplicates O: 27 37.781 2.310 0.616 0.832 0.962 0.731 CA 1.549 27 residues pruned to eliminate duplicates P: 16 26.027 2.278 0.520 0.931 1.000 0.933 CA 1.356 16 residues pruned to eliminate duplicates Q: 35 22.516 2.130 0.582 0.435 0.912 0.559 CB 1.343 35 residues pruned to eliminate duplicates R: 16 34.295 2.372 0.764 0.900 1.000 0.800 CA 1.511 16 residues pruned to eliminate duplicates S: 11 7.838 1.841 0.150 0.467 0.900 0.700 CB 1.345 T: 16 45.236 2.372 1.109 0.878 1.000 0.467 CA 1.693 16 residues pruned to eliminate duplicates U: 27 45.305 2.304 0.851 0.845 0.962 0.731 CA 1.611 27 residues pruned to eliminate duplicates V: 35 39.030 2.197 0.676 0.834 0.912 0.735 CA 1.495 28 residues pruned to eliminate duplicates W: 36 34.912 2.195 0.621 0.782 0.857 0.657 CA 1.510 36 residues pruned to eliminate duplicates X: 27 40.528 2.344 0.730 0.834 0.923 0.692 CA 1.592 27 residues pruned to eliminate duplicates Y: 26 19.190 1.808 0.333 0.827 0.960 0.760 CB 1.250 Z: 30 32.526 2.118 0.666 0.865 0.931 0.793 CA 1.347 30 residues pruned to eliminate duplicates Z: 26 18.003 1.811 0.252 0.842 1.000 0.680 CB 1.183 26 residues pruned to eliminate duplicates Z: 31 17.860 2.086 0.495 0.409 0.867 0.533 CB 1.327 31 residues pruned to eliminate duplicates Z: 12 19.805 2.181 0.231 0.924 1.000 0.727 CA 1.561 Z: 30 21.046 2.144 0.551 0.420 0.931 0.655 CB 1.373 30 residues pruned to eliminate duplicates Z: 17 30.410 2.247 0.759 0.895 1.000 0.938 CA 1.379 17 residues pruned to eliminate duplicates Z: 13 12.728 1.873 0.301 0.860 1.000 0.917 CB 1.109 Z: 36 39.398 2.213 0.655 0.775 0.943 0.571 CA 1.513 36 residues pruned to eliminate duplicates Z: 12 25.447 2.179 0.648 0.938 1.000 0.818 CB 1.486 11 residues pruned to eliminate duplicates Z: 13 18.547 2.039 0.581 0.815 0.917 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 13 17.866 2.069 0.386 0.920 1.000 0.750 CB 1.267 13 residues pruned to eliminate duplicates Z: 31 16.941 2.107 0.453 0.395 0.867 0.600 CB 1.303 30 residues pruned to eliminate duplicates Z: 13 22.222 2.163 0.370 0.918 1.000 0.750 CA 1.526 13 residues pruned to eliminate duplicates Z: 13 16.009 2.124 0.017 0.910 1.000 0.833 CA 1.517 13 residues pruned to eliminate duplicates Z: 10 6.902 1.808 0.195 0.735 0.778 0.333 CA 1.108 10 residues pruned to eliminate duplicates Z: 13 24.520 2.033 0.641 0.913 1.000 0.833 CA 1.502 13 residues pruned to eliminate duplicates Z: 18 9.872 1.798 0.381 0.406 0.941 0.647 CB 1.131 Z: 7 7.040 1.877 0.089 0.760 1.000 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 13 19.293 2.028 0.403 0.906 1.000 0.833 CB 1.392 13 residues pruned to eliminate duplicates Z: 9 6.430 1.623 0.542 0.428 0.875 0.625 N 1.119 Z: 16 20.974 2.034 0.711 0.870 0.867 0.800 CB 1.310 16 residues pruned to eliminate duplicates Z: 13 16.715 1.900 0.586 0.938 1.000 0.750 CB 1.114 13 residues pruned to eliminate duplicates Z: 14 23.285 1.970 0.590 0.948 1.000 0.692 CA 1.424 13 residues pruned to eliminate duplicates Z: 7 6.308 1.865 -0.127 0.752 1.000 0.667 CA 1.264 Z: 23 17.904 1.882 0.290 0.861 0.955 0.773 CB 1.210 23 residues pruned to eliminate duplicates Z: 16 17.954 1.997 0.173 0.893 1.000 0.933 CB 1.421 16 residues pruned to eliminate duplicates Z: 17 23.084 2.229 0.333 0.871 1.000 0.938 CA 1.417 17 residues pruned to eliminate duplicates Z: 7 7.327 1.882 -0.004 0.828 1.000 0.833 CB 1.201 Z: 14 16.594 1.971 0.242 0.923 1.000 0.923 CB 1.322 14 residues pruned to eliminate duplicates Z: 11 12.475 2.014 0.758 0.410 0.800 0.500 CA 1.531 11 residues pruned to eliminate duplicates Z: 10 12.902 1.952 0.181 0.921 1.000 0.889 CB 1.313 10 residues pruned to eliminate duplicates Z: 9 11.192 1.781 0.439 0.875 1.000 1.000 CB 1.123 Z: 24 16.047 1.935 0.464 0.430 0.913 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 29 40.729 2.193 0.854 0.811 0.964 0.750 CA 1.498 29 residues pruned to eliminate duplicates Z: 28 45.623 2.279 0.856 0.836 1.000 0.815 CA 1.554 28 residues pruned to eliminate duplicates Z: 18 11.991 2.031 0.193 0.424 0.941 0.471 CB 1.380 18 residues pruned to eliminate duplicates Z: 14 20.959 2.004 0.619 0.915 1.000 0.692 CB 1.266 14 residues pruned to eliminate duplicates Z: 14 15.839 1.788 0.532 0.900 1.000 0.846 CB 1.146 13 residues pruned to eliminate duplicates Z: 10 11.383 2.164 0.277 0.577 0.889 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 14 16.750 2.014 0.288 0.822 0.923 0.769 CB 1.468 14 residues pruned to eliminate duplicates Z: 8 6.217 1.748 0.083 0.571 1.000 0.571 CB 1.159 7 residues pruned to eliminate duplicates Z: 26 20.063 1.818 0.543 0.815 0.960 0.640 CB 1.133 26 residues pruned to eliminate duplicates Z: 26 25.815 1.945 0.571 0.735 0.960 0.640 CB 1.425 25 residues pruned to eliminate duplicates Z: 17 9.757 1.779 0.362 0.505 0.938 0.625 CB 1.069 16 residues pruned to eliminate duplicates Z: 8 8.065 1.634 0.461 0.827 0.857 0.714 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 6.147 1.659 -0.036 0.503 1.000 0.375 CB 1.355 Z: 19 31.745 2.017 1.032 0.822 1.000 0.389 CA 1.381 19 residues pruned to eliminate duplicates Z: 11 13.529 1.619 0.405 0.908 1.000 0.700 CA 1.337 Z: 11 9.507 1.488 1.199 0.523 0.900 0.700 CB 0.998 Z: 16 20.695 2.016 0.446 0.854 0.933 0.867 CB 1.450 16 residues pruned to eliminate duplicates Z: 15 24.151 2.102 0.542 0.919 1.000 0.786 CB 1.402 15 residues pruned to eliminate duplicates Z: 26 20.042 1.848 0.470 0.843 0.920 0.840 CB 1.194 26 residues pruned to eliminate duplicates Z: 8 13.004 1.817 0.634 0.856 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 22 25.938 2.023 0.641 0.793 0.952 0.714 CB 1.385 22 residues pruned to eliminate duplicates Z: 26 13.319 2.064 0.286 0.442 0.880 0.600 CB 1.211 26 residues pruned to eliminate duplicates Z: 7 8.446 1.821 0.369 0.545 1.000 0.500 CA 1.323 7 residues pruned to eliminate duplicates Z: 16 21.389 2.035 0.394 0.868 1.000 0.800 CB 1.423 16 residues pruned to eliminate duplicates Z: 24 20.106 1.853 0.393 0.843 0.957 0.783 CB 1.264 24 residues pruned to eliminate duplicates Z: 9 13.784 2.091 0.579 0.643 0.875 0.875 CB 1.476 9 residues pruned to eliminate duplicates Z: 10 6.174 1.840 0.153 0.483 0.778 0.778 CB 1.269 5 residues pruned to eliminate duplicates Z: 15 23.157 2.043 0.634 0.872 1.000 0.857 CB 1.351 15 residues pruned to eliminate duplicates Z: 6 6.062 1.866 0.495 0.704 1.000 0.800 CB 0.807 Z: 10 14.579 1.784 0.537 0.864 1.000 0.667 CA 1.299 Z: 15 20.154 2.098 0.343 0.894 1.000 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 16 21.654 2.031 0.423 0.895 1.000 0.733 CB 1.386 16 residues pruned to eliminate duplicates Z: 9 5.935 1.721 -0.003 0.878 1.000 1.000 CB 0.887 9 residues pruned to eliminate duplicates Z: 16 19.751 2.009 0.268 0.881 1.000 0.933 CB 1.450 16 residues pruned to eliminate duplicates Z: 12 12.947 1.849 0.500 0.845 1.000 0.545 CB 1.046 12 residues pruned to eliminate duplicates Z: 8 6.033 2.036 0.272 0.317 0.857 0.429 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 14.309 1.843 0.863 0.633 1.000 0.667 N 1.501 Z: 12 11.039 1.691 0.401 0.869 1.000 1.000 CA 1.026 11 residues pruned to eliminate duplicates Z: 11 7.181 1.666 0.096 0.826 0.900 0.600 CB 1.043 Z: 28 13.576 1.960 0.477 0.405 0.778 0.556 CB 1.282 28 residues pruned to eliminate duplicates Z: 13 14.916 1.589 0.538 0.884 1.000 0.833 CA 1.274 11 residues pruned to eliminate duplicates Z: 10 9.066 1.895 0.211 0.727 0.889 0.556 CA 1.207 10 residues pruned to eliminate duplicates Z: 6 4.061 1.475 0.075 0.832 1.000 0.600 N 0.859 Z: 15 7.160 1.881 0.164 0.419 0.786 0.500 CB 1.210 15 residues pruned to eliminate duplicates Z: 12 14.140 1.690 0.584 0.887 0.909 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 21 21.656 1.827 0.681 0.755 0.950 0.700 CB 1.323 21 residues pruned to eliminate duplicates Z: 51 43.533 2.178 0.685 0.671 0.920 0.660 CA 1.557 50 residues pruned to eliminate duplicates Z: 17 40.306 2.275 1.025 0.910 1.000 0.562 CA 1.552 17 residues pruned to eliminate duplicates Z: 10 6.822 1.750 0.602 0.229 0.778 0.444 CB 1.430 Z: 39 17.262 1.762 0.652 0.442 0.895 0.658 CB 1.141 60 residues pruned to eliminate duplicates Z: 12 9.795 1.861 0.440 0.445 0.818 0.455 CB 1.425 9 residues pruned to eliminate duplicates Z: 21 27.021 2.018 0.778 0.835 0.900 0.700 CB 1.402 21 residues pruned to eliminate duplicates Z: 27 23.127 1.806 0.659 0.863 0.962 0.692 CB 1.154 26 residues pruned to eliminate duplicates Z: 11 6.884 1.664 0.322 0.593 0.900 0.700 CB 1.006 10 residues pruned to eliminate duplicates Z: 28 39.274 2.187 0.740 0.818 1.000 0.815 CA 1.506 28 residues pruned to eliminate duplicates Z: 18 10.899 1.683 0.604 0.391 0.882 0.765 CA 1.245 16 residues pruned to eliminate duplicates Z: 14 10.891 1.751 0.365 0.884 0.923 0.846 CB 0.989 11 residues pruned to eliminate duplicates Z: 8 6.794 1.475 0.200 0.676 1.000 0.429 C 1.234 Z: 14 7.533 1.714 0.382 0.741 0.692 0.462 CB 1.027 14 residues pruned to eliminate duplicates Z: 34 20.345 2.020 0.605 0.442 0.848 0.606 CB 1.366 32 residues pruned to eliminate duplicates Z: 8 6.784 1.660 0.272 0.701 1.000 0.286 CA 1.011 6 residues pruned to eliminate duplicates Z: 18 37.245 2.135 1.083 0.851 1.000 0.588 CA 1.504 18 residues pruned to eliminate duplicates Z: 15 33.365 2.331 0.889 0.915 0.929 0.786 CA 1.541 15 residues pruned to eliminate duplicates Z: 23 13.591 1.800 0.452 0.394 0.909 0.545 CB 1.364 23 residues pruned to eliminate duplicates Z: 8 8.541 1.985 0.323 0.536 0.857 0.714 CA 1.385 9 residues pruned to eliminate duplicates Z: 6 10.397 1.826 0.766 0.810 1.000 0.800 CB 1.100 Z: 8 6.156 1.793 0.218 0.731 0.714 0.714 CB 1.212 8 residues pruned to eliminate duplicates Z: 7 3.723 1.376 0.630 0.541 0.833 0.667 CB 0.781 Z: 9 16.168 1.823 0.813 0.688 1.000 0.250 CA 1.456 Z: 17 25.929 2.277 0.575 0.889 1.000 0.938 CA 1.302 17 residues pruned to eliminate duplicates Z: 16 19.837 1.991 0.541 0.852 1.000 0.733 CB 1.235 16 residues pruned to eliminate duplicates Z: 7 5.097 1.772 0.355 0.190 0.833 0.333 CA 1.506 7 residues pruned to eliminate duplicates Z: 23 9.940 1.841 0.532 0.342 0.818 0.500 CB 1.091 23 residues pruned to eliminate duplicates Z: 14 11.694 1.504 0.545 0.781 0.923 0.692 CB 1.181 13 residues pruned to eliminate duplicates Z: 16 21.833 1.974 0.743 0.862 0.933 0.667 CB 1.289 16 residues pruned to eliminate duplicates Z: 23 15.496 2.162 0.468 0.430 0.864 0.636 CB 1.295 23 residues pruned to eliminate duplicates Z: 9 16.452 1.766 0.815 0.776 1.000 0.750 CB 1.422 8 residues pruned to eliminate duplicates Z: 80 47.496 2.126 0.621 0.636 0.911 0.658 CA 1.498 73 residues pruned to eliminate duplicates Z: 14 20.741 1.901 0.613 0.902 1.000 0.692 CA 1.338 14 residues pruned to eliminate duplicates Z: 10 7.769 1.467 0.562 0.793 0.889 0.556 CB 0.983 8 residues pruned to eliminate duplicates Z: 6 5.061 1.814 -0.241 0.765 1.000 1.000 CB 1.300 Z: 19 16.271 1.784 0.747 0.684 0.944 0.889 CB 1.100 7 residues pruned to eliminate duplicates Z: 16 27.008 2.325 0.575 0.867 1.000 0.867 CA 1.393 16 residues pruned to eliminate duplicates Z: 23 22.492 2.223 0.711 0.471 0.909 0.682 CB 1.429 26 residues pruned to eliminate duplicates Z: 16 18.989 1.951 0.637 0.878 0.933 0.600 CB 1.194 16 residues pruned to eliminate duplicates Z: 13 11.305 1.602 0.433 0.712 0.917 0.750 CB 1.280 13 residues pruned to eliminate duplicates Z: 7 5.898 1.570 0.586 0.378 1.000 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 8.459 1.698 0.666 0.546 1.000 0.833 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 12.640 1.866 0.727 0.810 0.857 0.714 CA 1.320 8 residues pruned to eliminate duplicates Z: 14 13.827 1.497 0.571 0.833 1.000 0.462 CB 1.223 14 residues pruned to eliminate duplicates Z: 13 8.979 1.907 0.474 0.287 0.917 0.667 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 6.816 1.805 0.371 0.752 1.000 0.400 CA 0.984 6 residues pruned to eliminate duplicates Z: 10 14.276 1.774 0.768 0.853 0.889 0.667 CB 1.261 Z: 14 10.923 1.745 0.660 0.883 0.923 0.769 CB 0.819 14 residues pruned to eliminate duplicates Z: 14 11.947 2.004 0.377 0.362 1.000 0.538 CB 1.393 14 residues pruned to eliminate duplicates Z: 6 4.908 1.745 0.161 0.447 1.000 0.400 CB 1.144 Z: 29 17.563 1.791 0.710 0.505 0.893 0.464 CB 1.208 39 residues pruned to eliminate duplicates Z: 7 6.089 1.881 0.230 0.276 1.000 0.500 CB 1.385 7 residues pruned to eliminate duplicates Z: 12 6.922 1.683 0.393 0.357 0.818 0.182 CB 1.269 12 residues pruned to eliminate duplicates Z: 50 40.560 2.143 0.666 0.657 0.939 0.653 CA 1.494 50 residues pruned to eliminate duplicates Z: 12 18.366 2.152 0.257 0.931 1.000 1.000 CA 1.431 23 residues pruned to eliminate duplicates Z: 10 9.047 1.755 0.501 0.820 0.778 0.556 CB 1.115 Z: 8 18.129 1.882 0.910 0.750 1.000 0.714 N 1.525 8 residues pruned to eliminate duplicates Z: 9 4.034 1.449 0.379 0.365 0.750 0.625 C 1.101 Z: 10 4.874 1.471 0.636 0.476 0.667 0.556 CB 1.037 Z: 7 3.431 1.258 0.432 0.591 0.667 0.500 C 1.069 7 residues pruned to eliminate duplicates Z: 12 11.459 1.801 0.453 0.539 0.909 0.909 N 1.398 12 residues pruned to eliminate duplicates Z: 10 19.372 1.849 0.815 0.905 1.000 0.778 CB 1.369 10 residues pruned to eliminate duplicates Z: 14 11.909 1.728 0.523 0.863 1.000 0.538 CB 0.920 14 residues pruned to eliminate duplicates Z: 16 36.112 2.377 0.842 0.905 1.000 0.533 CA 1.515 16 residues pruned to eliminate duplicates Z: 11 13.194 1.639 0.375 0.890 1.000 0.800 CA 1.332 12 residues pruned to eliminate duplicates Z: 8 6.970 1.961 0.145 0.659 0.857 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 24 15.015 1.863 0.557 0.409 0.913 0.609 CA 1.300 24 residues pruned to eliminate duplicates Z: 24 14.905 1.681 0.507 0.661 0.957 0.565 CB 1.104 Z: 7 11.127 1.768 0.641 0.750 1.000 0.667 CA 1.253 7 residues pruned to eliminate duplicates Z: 9 17.725 2.013 0.707 0.815 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 11 5.607 1.533 0.192 0.418 0.900 0.700 CB 1.174 5 residues pruned to eliminate duplicates 7 1.232 1.396 0.421 0.196 0.500 0.500 CB 0.729 ? Z: 9 10.053 1.743 0.462 0.898 1.000 1.000 CB 0.997 9 residues pruned to eliminate duplicates Z: 20 14.295 1.730 0.916 0.550 0.842 0.579 CB 1.119 18 residues pruned to eliminate duplicates Z: 13 8.541 1.709 0.181 0.897 1.000 1.000 CB 0.874 13 residues pruned to eliminate duplicates Z: 7 4.390 1.492 -0.240 0.818 1.000 1.000 C 1.200 Z: 14 9.526 1.596 0.513 0.809 0.923 0.462 CB 0.905 14 residues pruned to eliminate duplicates Z: 12 4.919 1.367 0.457 0.522 0.818 0.455 CB 0.890 11 residues pruned to eliminate duplicates Z: 10 3.120 1.170 0.471 0.321 0.889 0.556 CB 0.828 6 residues pruned to eliminate duplicates Z: 15 8.574 1.741 0.387 0.396 0.929 0.500 CB 1.141 15 residues pruned to eliminate duplicates Z: 12 18.029 2.109 0.802 0.526 1.000 0.545 CA 1.394 12 residues pruned to eliminate duplicates Z: 12 5.333 1.721 0.191 0.260 0.909 0.545 CB 1.135 Z: 18 10.159 1.929 0.014 0.476 0.941 0.588 CB 1.372 18 residues pruned to eliminate duplicates Z: 8 14.875 2.025 0.843 0.870 0.857 0.857 CA 1.283 8 residues pruned to eliminate duplicates Z: 11 7.174 1.530 0.532 0.761 0.800 0.400 CB 0.959 11 residues pruned to eliminate duplicates Z: 8 3.503 1.817 0.108 0.519 0.857 0.571 CB 0.753 8 residues pruned to eliminate duplicates Z: 10 8.723 1.497 0.483 0.792 1.000 0.778 CB 1.014 10 residues pruned to eliminate duplicates Z: 12 19.346 1.871 0.789 0.917 1.000 0.818 CA 1.229 13 residues pruned to eliminate duplicates Z: 6 6.050 1.382 1.092 0.319 1.000 0.400 CB 1.143 Z: 6 4.956 1.523 0.373 0.702 1.000 0.600 CB 0.882 Z: 25 18.768 1.887 0.251 0.830 0.917 0.833 CB 1.331 25 residues pruned to eliminate duplicates Z: 11 9.473 1.683 0.364 0.731 1.000 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 31 17.377 1.890 0.436 0.356 0.967 0.433 N 1.412 43 residues pruned to eliminate duplicates Z: 7 3.241 1.749 -0.158 0.692 0.833 0.667 CB 0.904 7 residues pruned to eliminate duplicates Z: 8 7.491 1.750 0.249 0.740 1.000 0.857 CB 1.045 8 residues pruned to eliminate duplicates Z: 24 13.884 1.685 0.533 0.610 0.957 0.565 CB 1.056 24 residues pruned to eliminate duplicates Z: 8 2.443 1.432 0.331 0.343 0.571 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 8 13.389 1.840 0.687 0.703 1.000 0.714 CA 1.355 6 residues pruned to eliminate duplicates Z: 7 2.967 1.623 0.526 0.898 0.833 0.667 CB 0.420 7 residues pruned to eliminate duplicates Z: 9 7.615 1.445 0.640 0.704 0.750 0.375 CA 1.258 9 residues pruned to eliminate duplicates Z: 9 12.752 1.790 0.880 0.620 1.000 1.000 CB 1.197 Z: 10 11.041 1.739 0.550 0.869 0.889 0.556 CA 1.123 10 residues pruned to eliminate duplicates Z: 28 36.776 2.271 0.568 0.840 1.000 0.778 CA 1.483 28 residues pruned to eliminate duplicates Z: 8 3.054 1.537 0.077 0.428 0.714 0.714 CB 1.053 Z: 17 7.912 1.559 0.303 0.481 0.875 0.312 CA 1.134 17 residues pruned to eliminate duplicates Z: 10 8.072 1.567 0.068 0.875 1.000 1.000 CB 1.169 10 residues pruned to eliminate duplicates Z: 10 12.925 1.786 0.693 0.896 0.889 0.778 CA 1.149 10 residues pruned to eliminate duplicates Z: 11 8.719 1.698 0.150 0.737 1.000 0.400 CB 1.142 11 residues pruned to eliminate duplicates Z: 13 26.632 2.048 0.675 0.884 1.000 0.833 CA 1.619 13 residues pruned to eliminate duplicates Z: 36 41.075 2.177 0.650 0.815 0.943 0.800 CA 1.559 36 residues pruned to eliminate duplicates Z: 18 11.229 1.722 0.367 0.715 0.941 0.529 CB 1.011 18 residues pruned to eliminate duplicates Z: 9 3.033 1.655 -0.015 0.160 0.875 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 7 7.307 1.951 0.016 0.712 0.833 0.833 CA 1.490 Z: 10 4.821 1.564 -0.005 0.625 0.889 0.444 CB 1.033 10 residues pruned to eliminate duplicates Z: 13 16.222 1.912 0.760 0.824 0.917 0.583 CB 1.146 13 residues pruned to eliminate duplicates Z: 24 16.453 1.811 0.491 0.846 0.913 0.565 CB 1.033 24 residues pruned to eliminate duplicates Z: 17 13.316 1.918 0.311 0.424 0.938 0.562 CA 1.528 17 residues pruned to eliminate duplicates Z: 12 9.566 1.594 0.711 0.807 1.000 0.727 CB 0.809 14 residues pruned to eliminate duplicates Z: 18 19.910 2.044 0.555 0.783 0.882 0.588 CA 1.342 18 residues pruned to eliminate duplicates Z: 8 4.141 1.404 0.683 0.582 0.714 0.429 CB 0.856 Z: 34 50.732 2.204 0.995 0.764 0.970 0.545 CA 1.639 34 residues pruned to eliminate duplicates Z: 9 10.152 1.748 1.036 0.851 0.875 0.750 CB 0.853 8 residues pruned to eliminate duplicates Z: 20 7.663 1.529 0.782 0.255 0.737 0.368 CB 1.160 20 residues pruned to eliminate duplicates Z: 10 6.398 1.702 0.355 0.780 0.778 0.222 CA 0.929 10 residues pruned to eliminate duplicates Z: 13 7.741 1.740 0.286 0.868 0.833 0.667 CB 0.876 13 residues pruned to eliminate duplicates Z: 7 4.536 1.533 0.185 0.389 1.000 0.667 CB 1.147 Z: 15 13.070 1.709 0.536 0.895 1.000 0.786 CB 0.954 15 residues pruned to eliminate duplicates Z: 9 5.959 1.714 0.127 0.432 0.875 0.250 C 1.338 7 residues pruned to eliminate duplicates Z: 37 23.442 1.979 0.461 0.590 0.861 0.556 CB 1.439 37 residues pruned to eliminate duplicates Z: 6 9.101 1.485 0.660 0.795 1.000 0.600 CA 1.275 6 residues pruned to eliminate duplicates Z: 6 4.816 1.594 0.361 0.757 1.000 0.400 CB 0.790 Z: 40 21.240 2.019 0.413 0.451 0.872 0.564 CB 1.438 40 residues pruned to eliminate duplicates Z: 8 4.912 1.458 0.575 0.346 1.000 0.571 CA 0.956 8 residues pruned to eliminate duplicates Z: 11 11.385 1.593 0.396 0.864 1.000 0.700 CA 1.187 11 residues pruned to eliminate duplicates Z: 11 3.906 1.273 0.449 0.637 0.800 0.400 CB 0.736 9 residues pruned to eliminate duplicates Z: 14 10.801 1.797 0.315 0.601 0.923 0.692 CB 1.247 14 residues pruned to eliminate duplicates Z: 7 4.259 1.495 0.164 0.530 0.833 0.833 CA 1.163 Z: 31 14.043 1.656 0.629 0.501 0.900 0.600 CB 1.055 34 residues pruned to eliminate duplicates Z: 15 8.690 1.760 0.436 0.403 0.929 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 7 4.237 1.298 0.261 0.761 0.833 0.667 CA 1.006 Z: 28 34.558 2.203 0.735 0.737 0.926 0.741 CA 1.519 28 residues pruned to eliminate duplicates Z: 32 21.681 1.908 0.638 0.466 0.903 0.581 CA 1.428 32 residues pruned to eliminate duplicates Z: 15 16.195 1.840 0.610 0.665 1.000 0.857 CA 1.254 18 residues pruned to eliminate duplicates Z: 6 2.055 1.424 0.827 0.341 0.600 0.400 N 0.700 Using tripeptides from previous cycle as seeds Z: 14 9.047 1.702 0.242 0.794 0.923 0.538 CB 0.994 14 residues pruned to eliminate duplicates Z: 9 7.822 1.861 0.335 0.724 1.000 0.625 CB 0.909 9 residues pruned to eliminate duplicates Z: 22 11.244 1.667 0.412 0.634 0.952 0.571 CB 0.965 22 residues pruned to eliminate duplicates Z: 12 6.968 1.706 0.376 0.578 0.818 0.545 CB 1.014 12 residues pruned to eliminate duplicates Z: 13 11.570 1.791 0.562 0.845 0.917 0.750 CB 0.968 13 residues pruned to eliminate duplicates Z: 14 10.873 1.763 0.372 0.822 0.923 0.538 CB 1.021 14 residues pruned to eliminate duplicates Z: 13 12.631 1.784 0.474 0.860 1.000 0.667 CB 1.020 13 residues pruned to eliminate duplicates Z: 14 10.755 1.781 0.558 0.817 1.000 0.615 CB 0.816 14 residues pruned to eliminate duplicates Z: 23 9.298 1.610 0.384 0.616 0.818 0.500 CB 0.974 23 residues pruned to eliminate duplicates Z: 13 6.821 1.769 0.535 0.819 0.750 0.500 CB 0.733 13 residues pruned to eliminate duplicates Z: 7 2.423 1.469 0.072 0.617 0.667 0.333 CB 0.844 Z: 13 9.928 1.724 0.392 0.896 0.917 0.750 CB 0.933 13 residues pruned to eliminate duplicates Z: 16 11.053 1.705 0.520 0.597 1.000 0.533 CB 1.004 16 residues pruned to eliminate duplicates Z: 20 13.718 1.729 0.591 0.639 1.000 0.526 CB 1.004 20 residues pruned to eliminate duplicates Z: 21 10.290 1.704 0.425 0.624 0.900 0.600 CB 0.936 21 residues pruned to eliminate duplicates Z: 22 9.521 1.661 0.490 0.639 0.810 0.381 CB 0.910 22 residues pruned to eliminate duplicates Z: 22 10.937 1.658 0.385 0.635 0.952 0.476 CB 0.961 22 residues pruned to eliminate duplicates Z: 8 4.252 1.567 0.314 0.202 1.000 0.429 N 1.112 8 residues pruned to eliminate duplicates Z: 21 9.231 1.700 0.442 0.594 0.800 0.650 CB 0.962 21 residues pruned to eliminate duplicates Z: 8 6.875 1.603 0.274 0.692 0.857 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 5.943 1.459 0.520 0.570 0.750 0.500 CA 1.180 9 residues pruned to eliminate duplicates Z: 8 5.299 1.591 0.145 0.709 0.857 0.571 CA 1.061 8 residues pruned to eliminate duplicates Z: 8 7.514 1.597 0.452 0.740 0.857 0.714 CA 1.152 8 residues pruned to eliminate duplicates Z: 27 20.624 1.794 0.308 0.801 1.000 0.846 CB 1.325 27 residues pruned to eliminate duplicates Z: 15 13.792 1.893 0.224 0.669 1.000 0.786 CA 1.361 15 residues pruned to eliminate duplicates Z: 20 20.594 1.926 0.487 0.775 0.947 0.737 CB 1.366 21 residues pruned to eliminate duplicates Z: 26 22.316 1.868 0.379 0.814 1.000 0.840 CB 1.318 27 residues pruned to eliminate duplicates Z: 26 22.639 1.877 0.345 0.819 1.000 0.840 CB 1.359 26 residues pruned to eliminate duplicates Z: 26 19.011 1.859 0.191 0.776 1.000 0.720 CB 1.346 26 residues pruned to eliminate duplicates Z: 26 18.171 1.881 0.160 0.787 0.960 0.720 CB 1.348 26 residues pruned to eliminate duplicates Z: 16 21.187 2.018 0.432 0.860 1.000 0.867 CB 1.392 16 residues pruned to eliminate duplicates Z: 27 20.145 1.779 0.615 0.731 0.923 0.769 CB 1.211 26 residues pruned to eliminate duplicates Z: 26 19.367 1.816 0.384 0.844 0.960 0.640 CB 1.194 26 residues pruned to eliminate duplicates Z: 25 23.997 1.918 0.624 0.813 0.917 0.708 CB 1.307 25 residues pruned to eliminate duplicates Z: 27 19.481 1.840 0.497 0.803 0.923 0.731 CB 1.153 28 residues pruned to eliminate duplicates Z: 25 24.370 1.908 0.586 0.839 0.917 0.750 CB 1.339 25 residues pruned to eliminate duplicates Z: 19 18.046 1.896 0.512 0.837 0.944 0.556 CB 1.175 19 residues pruned to eliminate duplicates Z: 24 22.947 1.913 0.523 0.834 0.957 0.696 CB 1.287 24 residues pruned to eliminate duplicates Z: 26 20.517 1.845 0.559 0.811 0.960 0.560 CB 1.133 26 residues pruned to eliminate duplicates Z: 26 21.758 1.862 0.514 0.793 0.960 0.720 CB 1.243 26 residues pruned to eliminate duplicates Z: 26 22.709 1.869 0.525 0.791 0.960 0.800 CB 1.285 26 residues pruned to eliminate duplicates Z: 12 7.434 1.532 0.577 0.490 0.909 0.636 CB 1.030 10 residues pruned to eliminate duplicates Z: 9 10.421 1.628 0.751 0.817 0.875 0.500 CA 1.122 12 residues pruned to eliminate duplicates Z: 8 10.582 1.617 0.536 0.810 1.000 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 8.279 1.762 0.440 0.802 1.000 0.714 CB 0.947 8 residues pruned to eliminate duplicates Z: 8 10.037 1.588 0.560 0.797 1.000 0.714 CA 1.181 8 residues pruned to eliminate duplicates Z: 12 6.208 1.673 0.124 0.524 0.909 0.364 CB 1.069 12 residues pruned to eliminate duplicates Z: 8 2.621 1.441 0.130 0.386 0.714 0.429 CB 0.961 8 residues pruned to eliminate duplicates Z: 18 8.418 1.502 0.438 0.461 0.882 0.471 N 1.114 16 residues pruned to eliminate duplicates Z: 9 4.723 1.402 0.470 0.356 0.875 0.625 CA 1.081 9 residues pruned to eliminate duplicates Z: 17 13.057 1.599 0.231 0.803 1.000 0.625 CB 1.273 17 residues pruned to eliminate duplicates Z: 17 13.597 1.631 0.283 0.748 1.000 0.688 CB 1.302 17 residues pruned to eliminate duplicates Z: 17 13.503 1.609 0.393 0.725 0.938 0.625 CA 1.312 17 residues pruned to eliminate duplicates Z: 17 11.480 1.581 0.475 0.658 0.938 0.625 CB 1.133 17 residues pruned to eliminate duplicates Z: 18 13.763 1.586 0.610 0.732 0.882 0.647 CB 1.203 17 residues pruned to eliminate duplicates Z: 11 7.664 1.492 0.761 0.733 0.700 0.300 N 1.069 11 residues pruned to eliminate duplicates Z: 14 15.215 1.642 0.759 0.802 0.923 0.385 CB 1.216 14 residues pruned to eliminate duplicates Z: 15 14.511 1.606 0.556 0.817 0.929 0.571 N 1.269 17 residues pruned to eliminate duplicates Z: 11 13.479 1.606 0.873 0.873 0.900 0.200 N 1.147 11 residues pruned to eliminate duplicates Z: 16 17.658 1.620 0.659 0.834 1.000 0.667 CB 1.272 15 residues pruned to eliminate duplicates Z: 12 18.007 1.610 0.867 0.927 1.000 0.545 CB 1.266 12 residues pruned to eliminate duplicates Z: 6 3.259 1.234 0.981 0.306 0.800 0.200 CA 0.925 6 residues pruned to eliminate duplicates Z: 9 6.974 1.597 0.605 0.509 0.875 0.625 CA 1.090 9 residues pruned to eliminate duplicates Z: 20 9.056 1.527 0.646 0.532 0.737 0.474 CA 1.087 20 residues pruned to eliminate duplicates Z: 21 6.277 1.534 0.418 0.363 0.650 0.400 CA 1.151 21 residues pruned to eliminate duplicates Z: 10 6.429 1.672 0.365 0.566 0.889 0.444 CB 0.991 10 residues pruned to eliminate duplicates Z: 25 11.303 1.664 0.371 0.510 0.917 0.417 CB 1.092 25 residues pruned to eliminate duplicates Z: 8 4.876 1.627 0.527 0.412 0.857 0.143 CA 0.949 8 residues pruned to eliminate duplicates Z: 9 5.613 1.615 0.600 0.348 0.875 0.375 CA 1.035 9 residues pruned to eliminate duplicates Z: 13 7.185 1.548 0.560 0.414 0.833 0.333 CB 1.127 13 residues pruned to eliminate duplicates Z: 22 8.151 1.598 0.372 0.462 0.762 0.429 CB 1.107 22 residues pruned to eliminate duplicates Z: 19 13.796 1.730 0.476 0.568 0.944 0.556 CA 1.264 19 residues pruned to eliminate duplicates Z: 12 9.474 1.641 0.368 0.696 1.000 0.455 CB 1.064 12 residues pruned to eliminate duplicates Z: 23 16.122 1.757 0.479 0.639 0.955 0.636 CB 1.217 23 residues pruned to eliminate duplicates Z: 15 9.659 1.570 0.518 0.620 0.929 0.500 CB 1.042 15 residues pruned to eliminate duplicates Z: 25 13.735 1.665 0.574 0.579 0.917 0.625 CB 1.082 25 residues pruned to eliminate duplicates Z: 14 11.393 1.690 0.566 0.695 0.846 0.615 CA 1.181 14 residues pruned to eliminate duplicates Z: 8 2.067 1.439 -0.150 0.414 0.857 0.429 CB 0.816 8 residues pruned to eliminate duplicates Z: 18 8.912 1.649 0.465 0.361 0.882 0.353 CB 1.178 18 residues pruned to eliminate duplicates Z: 13 8.405 1.696 0.550 0.445 0.833 0.583 CA 1.172 13 residues pruned to eliminate duplicates Z: 20 11.841 1.763 0.508 0.425 0.895 0.579 CB 1.236 20 residues pruned to eliminate duplicates Z: 19 7.817 1.672 0.494 0.300 0.833 0.611 CA 1.107 19 residues pruned to eliminate duplicates Z: 12 6.551 1.769 0.515 0.283 0.727 0.636 CA 1.294 12 residues pruned to eliminate duplicates Z: 15 6.581 1.615 0.390 0.289 0.857 0.643 CB 1.158 15 residues pruned to eliminate duplicates Z: 20 11.591 1.794 0.272 0.488 0.947 0.684 CB 1.246 20 residues pruned to eliminate duplicates Z: 21 12.837 1.767 0.526 0.455 0.950 0.650 CB 1.173 21 residues pruned to eliminate duplicates Z: 6 10.512 1.810 0.651 0.737 1.000 0.600 CA 1.272 6 residues pruned to eliminate duplicates Z: 20 11.718 1.767 0.539 0.415 0.895 0.632 CB 1.207 20 residues pruned to eliminate duplicates Z: 21 13.840 1.785 0.501 0.487 0.950 0.650 CB 1.232 21 residues pruned to eliminate duplicates Z: 16 11.078 1.810 0.399 0.435 1.000 0.533 CB 1.208 16 residues pruned to eliminate duplicates Z: 20 12.983 1.796 0.474 0.437 0.947 0.684 CA 1.267 20 residues pruned to eliminate duplicates Z: 19 9.197 1.783 0.271 0.343 0.944 0.500 CB 1.202 19 residues pruned to eliminate duplicates Z: 17 6.955 1.724 0.156 0.379 0.938 0.562 CB 1.059 17 residues pruned to eliminate duplicates Z: 19 8.402 1.803 0.218 0.376 0.889 0.500 CB 1.157 19 residues pruned to eliminate duplicates Z: 17 8.967 1.751 0.397 0.347 1.000 0.562 CB 1.082 17 residues pruned to eliminate duplicates Z: 19 10.489 1.736 0.358 0.506 0.944 0.611 CB 1.104 16 residues pruned to eliminate duplicates Z: 7 3.727 1.675 0.643 0.384 0.667 0.000 CB 0.939 7 residues pruned to eliminate duplicates Z: 50 48.776 2.184 0.705 0.690 0.959 0.755 CB 1.639 50 residues pruned to eliminate duplicates Z: 11 8.143 1.935 0.395 0.483 0.900 0.600 CB 1.078 11 residues pruned to eliminate duplicates Z: 12 11.063 1.976 0.557 0.455 0.818 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 16 7.340 1.905 0.188 0.267 0.867 0.467 CB 1.259 16 residues pruned to eliminate duplicates Z: 13 8.385 1.875 0.416 0.412 0.750 0.333 CB 1.333 13 residues pruned to eliminate duplicates Z: 16 8.912 1.825 0.412 0.355 0.800 0.667 CB 1.306 16 residues pruned to eliminate duplicates Z: 17 9.507 1.882 0.516 0.352 0.812 0.438 CB 1.203 17 residues pruned to eliminate duplicates Z: 11 7.941 2.009 0.402 0.368 0.700 0.500 CB 1.467 11 residues pruned to eliminate duplicates Z: 21 9.882 1.884 0.189 0.416 0.850 0.500 CB 1.267 21 residues pruned to eliminate duplicates Z: 53 41.322 2.139 0.647 0.651 0.942 0.692 CA 1.499 53 residues pruned to eliminate duplicates Z: 50 48.007 2.187 0.725 0.684 0.959 0.714 CA 1.600 54 residues pruned to eliminate duplicates Z: 12 12.817 1.774 0.759 0.735 0.818 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 53 47.523 2.152 0.760 0.656 0.942 0.673 CA 1.597 53 residues pruned to eliminate duplicates Z: 55 42.432 2.154 0.631 0.639 0.926 0.611 CA 1.559 55 residues pruned to eliminate duplicates Z: 48 44.950 2.191 0.678 0.704 0.957 0.681 CA 1.547 48 residues pruned to eliminate duplicates Z: 49 48.387 2.202 0.730 0.702 0.958 0.646 CA 1.591 50 residues pruned to eliminate duplicates Z: 8 11.608 2.036 0.454 0.863 1.000 0.857 CA 1.087 8 residues pruned to eliminate duplicates Z: 49 47.669 2.195 0.686 0.703 0.979 0.708 CA 1.578 49 residues pruned to eliminate duplicates Z: 55 43.831 2.153 0.676 0.637 0.926 0.611 CB 1.570 55 residues pruned to eliminate duplicates Z: 50 41.182 2.185 0.593 0.681 0.898 0.653 CA 1.594 50 residues pruned to eliminate duplicates Z: 50 44.263 2.179 0.643 0.698 0.918 0.653 CA 1.605 50 residues pruned to eliminate duplicates Z: 74 49.397 2.188 0.552 0.655 0.945 0.644 CA 1.559 74 residues pruned to eliminate duplicates Z: 39 39.044 2.238 0.637 0.731 0.947 0.684 CA 1.482 39 residues pruned to eliminate duplicates Z: 48 49.138 2.227 0.775 0.705 0.957 0.766 CA 1.572 48 residues pruned to eliminate duplicates Z: 62 41.384 2.118 0.655 0.575 0.918 0.623 CA 1.532 49 residues pruned to eliminate duplicates Z: 28 34.741 2.212 0.611 0.811 0.963 0.852 CA 1.487 28 residues pruned to eliminate duplicates Z: 82 47.000 2.111 0.566 0.613 0.951 0.654 CA 1.493 76 residues pruned to eliminate duplicates Z: 27 36.907 2.308 0.754 0.819 0.923 0.846 CA 1.468 27 residues pruned to eliminate duplicates Z: 62 41.090 2.101 0.743 0.590 0.869 0.623 CA 1.518 62 residues pruned to eliminate duplicates Z: 60 42.011 2.140 0.642 0.605 0.915 0.644 CB 1.539 60 residues pruned to eliminate duplicates Z: 29 49.657 2.359 0.843 0.821 1.000 0.786 CA 1.634 29 residues pruned to eliminate duplicates Z: 51 44.169 2.168 0.708 0.663 0.940 0.640 CA 1.543 51 residues pruned to eliminate duplicates Z: 57 40.840 2.130 0.629 0.616 0.929 0.696 CA 1.518 57 residues pruned to eliminate duplicates Z: 48 45.706 2.196 0.747 0.689 0.957 0.681 CA 1.525 48 residues pruned to eliminate duplicates Z: 54 43.830 2.164 0.713 0.631 0.906 0.528 CB 1.586 54 residues pruned to eliminate duplicates Z: 48 47.106 2.196 0.778 0.696 0.957 0.617 CA 1.536 48 residues pruned to eliminate duplicates Z: 48 48.270 2.155 0.803 0.676 1.000 0.596 CA 1.540 48 residues pruned to eliminate duplicates Z: 84 45.223 2.106 0.638 0.590 0.880 0.518 CA 1.501 84 residues pruned to eliminate duplicates Z: 47 48.644 2.210 0.756 0.701 0.957 0.522 CA 1.608 47 residues pruned to eliminate duplicates Z: 54 42.209 2.116 0.687 0.649 0.906 0.623 CA 1.561 54 residues pruned to eliminate duplicates Z: 86 45.163 2.084 0.694 0.578 0.894 0.565 CB 1.440 86 residues pruned to eliminate duplicates Z: 47 49.513 2.196 0.826 0.683 0.957 0.609 CA 1.608 47 residues pruned to eliminate duplicates Z: 33 45.451 2.273 0.891 0.737 0.938 0.562 CA 1.612 33 residues pruned to eliminate duplicates Z: 47 46.788 2.231 0.736 0.697 0.935 0.674 CA 1.592 47 residues pruned to eliminate duplicates Z: 58 43.799 2.114 0.739 0.629 0.912 0.526 CB 1.531 58 residues pruned to eliminate duplicates Z: 50 48.155 2.179 0.806 0.670 0.939 0.653 CA 1.592 50 residues pruned to eliminate duplicates Z: 49 48.301 2.179 0.787 0.655 0.979 0.646 CA 1.583 49 residues pruned to eliminate duplicates Z: 50 45.317 2.178 0.740 0.658 0.918 0.612 CA 1.606 50 residues pruned to eliminate duplicates Z: 48 47.759 2.204 0.725 0.700 0.979 0.617 CA 1.561 48 residues pruned to eliminate duplicates Z: 63 46.019 2.143 0.674 0.612 0.952 0.645 CA 1.539 63 residues pruned to eliminate duplicates Z: 76 44.884 2.159 0.515 0.641 0.933 0.680 CA 1.488 76 residues pruned to eliminate duplicates Z: 87 49.656 2.119 0.598 0.607 0.919 0.686 CA 1.556 87 residues pruned to eliminate duplicates Z: 6 6.329 1.772 0.783 0.299 1.000 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 27 24.971 2.122 0.523 0.597 0.962 0.692 CA 1.436 27 residues pruned to eliminate duplicates Z: 26 26.971 2.172 0.574 0.641 0.960 0.800 CA 1.440 26 residues pruned to eliminate duplicates Z: 32 23.679 2.068 0.400 0.572 0.935 0.581 CA 1.464 32 residues pruned to eliminate duplicates Z: 37 24.089 1.978 0.507 0.479 0.972 0.639 CA 1.415 37 residues pruned to eliminate duplicates Z: 34 20.716 2.000 0.410 0.503 0.939 0.485 CA 1.357 34 residues pruned to eliminate duplicates Z: 26 24.753 2.159 0.410 0.641 1.000 0.600 CA 1.426 26 residues pruned to eliminate duplicates Z: 30 22.929 2.113 0.477 0.544 0.931 0.655 CA 1.404 30 residues pruned to eliminate duplicates Z: 28 22.647 2.094 0.429 0.611 0.963 0.630 CA 1.362 28 residues pruned to eliminate duplicates Z: 26 24.471 2.169 0.411 0.624 1.000 0.720 CA 1.422 26 residues pruned to eliminate duplicates Z: 33 23.877 2.017 0.529 0.518 0.938 0.688 CA 1.434 33 residues pruned to eliminate duplicates Z: 30 22.808 2.095 0.401 0.568 0.931 0.621 CA 1.452 30 residues pruned to eliminate duplicates Z: 30 23.213 2.082 0.444 0.603 0.966 0.724 CA 1.346 30 residues pruned to eliminate duplicates Z: 28 22.060 2.123 0.463 0.582 0.889 0.741 CA 1.421 28 residues pruned to eliminate duplicates Z: 37 24.207 2.018 0.274 0.611 0.944 0.611 CB 1.496 32 residues pruned to eliminate duplicates Z: 13 20.117 2.192 0.207 0.933 1.000 0.917 CA 1.531 13 residues pruned to eliminate duplicates Z: 20 16.990 2.051 0.264 0.645 0.947 0.632 CA 1.386 20 residues pruned to eliminate duplicates Z: 27 22.841 2.130 0.416 0.575 0.962 0.731 CA 1.438 27 residues pruned to eliminate duplicates Z: 34 25.348 2.025 0.572 0.509 0.970 0.697 CA 1.417 34 residues pruned to eliminate duplicates Z: 77 49.162 2.162 0.592 0.631 0.921 0.605 CA 1.573 77 residues pruned to eliminate duplicates Z: 33 24.128 2.055 0.368 0.587 0.938 0.531 CA 1.489 33 residues pruned to eliminate duplicates Z: 38 26.330 2.072 0.374 0.616 0.919 0.676 CB 1.483 51 residues pruned to eliminate duplicates Z: 10 8.758 1.940 0.097 0.665 0.889 0.778 CA 1.325 10 residues pruned to eliminate duplicates Z: 41 22.616 1.956 0.392 0.481 0.925 0.625 CA 1.448 41 residues pruned to eliminate duplicates Z: 40 25.131 2.043 0.389 0.541 0.897 0.564 CA 1.517 49 residues pruned to eliminate duplicates Z: 7 4.395 1.659 0.126 0.515 0.833 0.500 N 1.136 7 residues pruned to eliminate duplicates Z: 7 4.184 1.751 0.383 0.364 0.833 0.167 CB 0.980 7 residues pruned to eliminate duplicates Z: 9 3.492 1.838 0.068 0.260 0.875 0.125 CB 0.946 9 residues pruned to eliminate duplicates Z: 10 3.420 1.676 0.016 0.274 0.778 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 42 20.756 2.033 0.596 0.362 0.878 0.585 CB 1.320 42 residues pruned to eliminate duplicates Z: 20 9.607 1.861 0.176 0.365 0.895 0.684 CB 1.302 20 residues pruned to eliminate duplicates Z: 11 10.132 1.838 0.287 0.583 0.900 0.700 N 1.389 11 residues pruned to eliminate duplicates Z: 38 12.500 1.862 0.329 0.338 0.838 0.432 CB 1.183 38 residues pruned to eliminate duplicates Z: 29 15.106 1.939 0.442 0.389 0.929 0.429 CB 1.236 29 residues pruned to eliminate duplicates Z: 22 18.641 2.109 0.489 0.461 0.905 0.667 CB 1.489 22 residues pruned to eliminate duplicates Z: 46 20.843 1.913 0.519 0.461 0.867 0.600 CB 1.284 83 residues pruned to eliminate duplicates Z: 19 11.922 1.999 0.269 0.436 0.889 0.556 CB 1.331 19 residues pruned to eliminate duplicates Z: 20 15.654 1.958 0.547 0.420 0.895 0.526 CB 1.440 20 residues pruned to eliminate duplicates Z: 30 18.544 2.086 0.581 0.352 0.931 0.552 CB 1.316 30 residues pruned to eliminate duplicates Z: 18 12.727 1.956 0.346 0.375 0.941 0.471 CB 1.423 18 residues pruned to eliminate duplicates Z: 36 20.458 2.108 0.531 0.419 0.857 0.600 CB 1.361 36 residues pruned to eliminate duplicates Z: 25 14.331 1.860 0.467 0.390 0.875 0.458 CB 1.377 25 residues pruned to eliminate duplicates Z: 18 11.685 2.019 0.258 0.403 0.882 0.588 CB 1.400 18 residues pruned to eliminate duplicates Z: 34 22.317 2.091 0.518 0.406 0.909 0.515 CB 1.486 34 residues pruned to eliminate duplicates Z: 30 19.231 2.154 0.460 0.424 0.897 0.586 CB 1.371 30 residues pruned to eliminate duplicates Z: 25 11.951 1.956 0.272 0.304 0.875 0.375 CB 1.393 25 residues pruned to eliminate duplicates Z: 29 14.678 1.920 0.242 0.435 0.893 0.536 CB 1.394 29 residues pruned to eliminate duplicates Z: 42 18.743 1.979 0.417 0.368 0.878 0.561 CB 1.370 42 residues pruned to eliminate duplicates Z: 19 13.015 2.024 0.199 0.391 0.944 0.556 CB 1.502 19 residues pruned to eliminate duplicates Z: 27 14.265 2.033 0.329 0.420 0.808 0.500 CB 1.393 27 residues pruned to eliminate duplicates Z: 38 22.054 2.072 0.602 0.402 0.865 0.595 CB 1.400 38 residues pruned to eliminate duplicates Z: 28 11.586 2.024 0.130 0.328 0.889 0.593 CB 1.325 28 residues pruned to eliminate duplicates Z: 31 18.221 2.125 0.469 0.413 0.867 0.567 CB 1.346 31 residues pruned to eliminate duplicates Z: 13 16.336 2.204 0.822 0.489 0.917 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 9 30.262 2.356 1.206 0.709 1.000 1.000 CB 1.702 9 residues pruned to eliminate duplicates Z: 31 21.425 2.134 0.600 0.432 0.900 0.600 CB 1.366 31 residues pruned to eliminate duplicates Z: 38 21.592 2.087 0.633 0.434 0.892 0.622 CB 1.251 38 residues pruned to eliminate duplicates Z: 32 20.257 2.107 0.597 0.419 0.871 0.581 CB 1.351 32 residues pruned to eliminate duplicates Z: 13 15.951 2.049 0.879 0.474 1.000 0.750 CB 1.228 11 residues pruned to eliminate duplicates Z: 9 9.661 1.729 0.366 0.816 1.000 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 9 9.730 1.743 0.429 0.866 1.000 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 11.687 1.842 0.430 0.877 1.000 0.857 CB 1.218 9 residues pruned to eliminate duplicates Z: 9 11.866 1.767 0.413 0.884 1.000 0.750 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 11.359 1.839 0.331 0.814 1.000 0.571 CB 1.335 8 residues pruned to eliminate duplicates Z: 10 12.082 1.710 0.397 0.891 1.000 0.556 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 11.134 1.718 0.351 0.843 1.000 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 10 10.973 1.700 0.486 0.819 1.000 0.556 CB 1.098 10 residues pruned to eliminate duplicates 274 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 25 D: 9 E: 18 F: 38 G: 20 H: 128 I: 20 CC for partial structure against native data = 35.97 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.758 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1618 peaks > 0.5 sigma used to seed fragment search Space for about 479 unique residues taking solvent into account 349 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 18.333 2.096 0.322 0.490 0.952 0.476 CB 1.530 B: 31 23.089 2.142 0.705 0.448 0.900 0.633 CB 1.353 19 residues pruned to eliminate duplicates C: 37 36.417 2.151 0.622 0.785 1.000 0.778 CA 1.354 D: 17 39.409 2.219 1.036 0.876 1.000 0.750 CA 1.585 16 residues pruned to eliminate duplicates E: 27 47.217 2.314 0.829 0.794 1.000 0.731 CB 1.690 27 residues pruned to eliminate duplicates F: 28 41.086 2.156 1.066 0.789 0.926 0.741 CA 1.488 28 residues pruned to eliminate duplicates G: 30 14.944 2.030 0.419 0.391 0.897 0.552 CB 1.206 30 residues pruned to eliminate duplicates H: 16 29.161 2.251 0.622 0.932 1.000 0.933 CA 1.440 16 residues pruned to eliminate duplicates I: 17 32.164 2.225 0.821 0.895 1.000 0.938 CA 1.422 17 residues pruned to eliminate duplicates J: 17 35.308 2.207 0.994 0.872 1.000 0.625 CA 1.462 17 residues pruned to eliminate duplicates K: 14 11.089 2.022 0.910 0.449 0.846 0.692 CB 0.992 12 residues pruned to eliminate duplicates L: 14 23.540 2.053 0.694 0.912 1.000 0.615 CB 1.330 M: 36 39.330 2.221 0.557 0.816 1.000 0.857 CA 1.460 37 residues pruned to eliminate duplicates N: 14 24.490 2.003 0.725 0.894 1.000 0.692 CB 1.410 14 residues pruned to eliminate duplicates O: 28 40.417 2.219 0.614 0.854 1.000 0.926 CA 1.604 28 residues pruned to eliminate duplicates P: 10 20.340 2.227 1.197 0.647 1.000 1.000 CB 1.208 12 residues pruned to eliminate duplicates Q: 16 15.105 1.913 0.156 0.846 0.933 0.733 CB 1.403 R: 15 8.888 1.849 0.141 0.313 1.000 0.643 CB 1.384 S: 10 24.412 2.104 0.871 0.842 1.000 0.556 CA 1.540 4 residues pruned to eliminate duplicates T: 25 19.635 2.071 0.558 0.446 0.875 0.667 CB 1.501 23 residues pruned to eliminate duplicates U: 8 11.450 1.709 0.583 0.822 1.000 0.714 CB 1.209 V: 13 26.291 2.068 0.900 0.928 0.917 0.833 CB 1.475 13 residues pruned to eliminate duplicates W: 36 41.198 2.147 0.789 0.790 0.943 0.543 CA 1.490 36 residues pruned to eliminate duplicates X: 6 21.392 2.217 1.159 0.653 1.000 1.000 CA 1.734 Y: 8 6.983 1.865 -0.047 0.693 1.000 0.714 CB 1.244 Z: 13 23.634 2.166 0.458 0.913 1.000 0.750 CA 1.530 13 residues pruned to eliminate duplicates Z: 34 24.664 2.163 0.656 0.444 0.909 0.576 CB 1.397 34 residues pruned to eliminate duplicates Z: 14 23.205 2.048 0.541 0.889 1.000 0.846 CB 1.469 14 residues pruned to eliminate duplicates Z: 12 24.882 2.048 0.697 0.881 1.000 1.000 CB 1.564 12 residues pruned to eliminate duplicates Z: 29 39.948 2.140 0.805 0.796 0.964 0.679 CA 1.565 29 residues pruned to eliminate duplicates Z: 13 12.691 1.824 0.505 0.797 0.917 0.583 CA 1.123 13 residues pruned to eliminate duplicates Z: 14 22.310 2.031 0.658 0.852 1.000 0.769 CB 1.359 14 residues pruned to eliminate duplicates Z: 13 18.305 2.164 0.135 0.911 1.000 1.000 CA 1.525 13 residues pruned to eliminate duplicates Z: 15 24.125 1.990 0.629 0.904 1.000 0.857 CB 1.416 14 residues pruned to eliminate duplicates Z: 9 7.096 1.793 0.217 0.685 1.000 0.875 CB 0.970 9 residues pruned to eliminate duplicates Z: 8 9.084 1.761 0.502 0.639 1.000 0.857 N 1.139 Z: 17 35.180 2.230 1.153 0.882 0.938 0.625 CA 1.414 17 residues pruned to eliminate duplicates Z: 21 9.027 1.891 0.258 0.323 0.800 0.350 CB 1.288 15 residues pruned to eliminate duplicates Z: 6 4.277 1.831 -0.124 0.647 0.800 0.800 CA 1.300 Z: 16 21.108 1.940 0.854 0.878 0.933 0.733 CB 1.178 16 residues pruned to eliminate duplicates Z: 24 17.268 2.087 0.319 0.443 0.913 0.609 CA 1.520 24 residues pruned to eliminate duplicates Z: 43 30.728 1.973 0.629 0.542 0.929 0.595 CA 1.525 29 residues pruned to eliminate duplicates Z: 21 25.569 2.072 0.386 0.811 1.000 0.750 CA 1.518 21 residues pruned to eliminate duplicates Z: 12 15.765 1.955 0.593 0.783 0.909 0.636 CA 1.309 12 residues pruned to eliminate duplicates Z: 17 28.704 2.253 0.686 0.875 0.938 0.812 CA 1.465 17 residues pruned to eliminate duplicates Z: 21 11.861 1.957 0.232 0.377 0.900 0.450 CB 1.394 21 residues pruned to eliminate duplicates Z: 6 4.908 1.762 0.155 0.778 0.800 0.600 CA 1.055 6 residues pruned to eliminate duplicates Z: 7 17.033 1.941 1.521 0.829 1.000 0.833 CB 1.070 Z: 7 6.814 1.933 -0.223 0.873 1.000 1.000 CB 1.350 Z: 13 19.084 2.079 0.284 0.915 1.000 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 8 2.686 1.722 -0.080 0.731 0.857 0.714 CB 0.608 8 residues pruned to eliminate duplicates Z: 12 11.286 1.824 0.178 0.907 1.000 1.000 CA 1.126 Z: 8 5.539 1.785 0.969 0.328 0.857 0.571 CB 0.839 Z: 13 21.781 2.046 0.381 0.898 1.000 0.750 CA 1.592 13 residues pruned to eliminate duplicates Z: 26 17.412 2.113 0.387 0.492 0.840 0.640 CB 1.426 25 residues pruned to eliminate duplicates Z: 7 8.458 1.742 0.335 0.730 1.000 0.667 N 1.207 7 residues pruned to eliminate duplicates Z: 25 17.810 1.834 0.540 0.831 0.917 0.667 CB 1.056 23 residues pruned to eliminate duplicates Z: 10 12.988 1.726 0.636 0.851 1.000 0.889 CB 1.136 Z: 12 24.290 2.157 0.652 0.880 1.000 0.909 CB 1.489 12 residues pruned to eliminate duplicates Z: 9 9.647 1.701 0.571 0.628 0.875 0.625 N 1.294 Z: 11 17.906 1.968 0.649 0.805 0.900 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 7 10.075 2.079 -0.092 0.912 1.000 1.000 CB 1.543 7 residues pruned to eliminate duplicates Z: 13 24.595 2.037 0.658 0.872 1.000 0.833 CB 1.533 13 residues pruned to eliminate duplicates Z: 20 24.034 2.028 0.662 0.837 0.895 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 11 5.277 1.603 0.346 0.525 0.800 0.600 CB 0.943 7 residues pruned to eliminate duplicates Z: 29 41.969 2.154 0.817 0.819 0.964 0.464 CA 1.593 29 residues pruned to eliminate duplicates Z: 7 8.470 1.604 0.550 0.765 1.000 1.000 CB 1.099 Z: 24 20.714 1.847 0.897 0.627 0.957 0.783 CB 1.144 18 residues pruned to eliminate duplicates Z: 12 14.741 1.603 0.587 0.855 1.000 0.818 CB 1.289 Z: 22 12.413 2.032 0.289 0.402 0.810 0.429 CB 1.416 22 residues pruned to eliminate duplicates Z: 11 14.140 1.697 0.654 0.908 0.800 0.700 CA 1.413 12 residues pruned to eliminate duplicates Z: 12 17.425 1.891 0.783 0.801 0.909 0.455 CA 1.318 12 residues pruned to eliminate duplicates Z: 6 2.527 1.613 -0.147 0.460 0.800 0.600 N 1.069 3 residues pruned to eliminate duplicates Z: 28 34.289 2.176 0.700 0.800 0.889 0.704 CA 1.545 28 residues pruned to eliminate duplicates Z: 6 4.079 1.747 0.084 0.660 0.800 0.600 CB 1.038 Z: 38 28.023 1.967 0.601 0.618 0.946 0.757 CB 1.384 56 residues pruned to eliminate duplicates Z: 25 22.023 1.870 0.524 0.857 0.958 0.875 CB 1.214 26 residues pruned to eliminate duplicates Z: 10 10.473 1.664 0.829 0.721 0.889 0.444 CB 1.057 11 residues pruned to eliminate duplicates Z: 27 18.806 1.793 0.486 0.818 0.923 0.731 CB 1.137 27 residues pruned to eliminate duplicates Z: 16 15.812 1.910 0.225 0.876 1.000 1.000 CB 1.268 16 residues pruned to eliminate duplicates Z: 12 17.057 1.911 0.490 0.908 1.000 0.818 CB 1.284 12 residues pruned to eliminate duplicates Z: 16 38.868 2.265 1.111 0.943 1.000 0.667 CA 1.454 16 residues pruned to eliminate duplicates Z: 14 10.877 1.730 0.383 0.857 1.000 0.615 CB 0.929 Z: 9 9.652 1.869 0.536 0.737 0.750 0.250 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 4.080 1.652 -0.081 0.550 0.800 0.700 CB 1.012 6 residues pruned to eliminate duplicates Z: 9 6.155 1.599 0.213 0.750 1.000 0.500 N 0.898 9 residues pruned to eliminate duplicates Z: 13 7.104 1.431 0.358 0.549 0.833 0.583 CB 1.207 12 residues pruned to eliminate duplicates Z: 12 18.210 1.963 0.658 0.828 0.909 0.909 CA 1.398 12 residues pruned to eliminate duplicates Z: 12 18.759 1.912 0.640 0.849 1.000 0.818 CA 1.338 12 residues pruned to eliminate duplicates Z: 14 17.123 1.829 0.448 0.850 1.000 0.692 CB 1.328 13 residues pruned to eliminate duplicates Z: 36 41.216 2.206 0.680 0.799 0.971 0.829 CA 1.489 37 residues pruned to eliminate duplicates Z: 14 11.922 1.553 0.308 0.874 0.923 0.692 N 1.284 12 residues pruned to eliminate duplicates Z: 10 11.021 1.833 0.559 0.831 0.778 0.444 CA 1.241 11 residues pruned to eliminate duplicates Z: 26 19.760 1.842 0.518 0.817 0.880 0.760 CB 1.220 26 residues pruned to eliminate duplicates Z: 17 33.786 2.201 0.995 0.864 0.938 0.812 CA 1.505 17 residues pruned to eliminate duplicates Z: 9 12.831 1.872 0.595 0.817 1.000 0.750 CA 1.154 9 residues pruned to eliminate duplicates Z: 13 17.967 1.822 0.724 0.922 1.000 1.000 CA 1.161 12 residues pruned to eliminate duplicates Z: 59 40.757 2.139 0.730 0.597 0.879 0.569 CB 1.499 68 residues pruned to eliminate duplicates Z: 21 10.792 1.699 0.306 0.405 0.950 0.650 CB 1.264 16 residues pruned to eliminate duplicates Z: 14 22.011 2.019 0.557 0.876 0.923 0.769 CB 1.529 14 residues pruned to eliminate duplicates Z: 10 5.453 1.558 0.236 0.491 0.889 0.333 CA 1.072 9 residues pruned to eliminate duplicates Z: 25 23.519 1.880 0.645 0.873 0.958 0.792 CB 1.180 26 residues pruned to eliminate duplicates Z: 12 15.328 1.691 0.580 0.864 1.000 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 9 11.829 1.737 0.427 0.915 0.875 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 7 6.667 1.896 0.190 0.615 0.833 0.500 N 1.298 6 residues pruned to eliminate duplicates Z: 13 14.818 1.802 0.613 0.883 1.000 0.833 CA 1.064 13 residues pruned to eliminate duplicates Z: 26 21.579 1.856 0.569 0.843 0.920 0.720 CB 1.199 26 residues pruned to eliminate duplicates Z: 35 20.871 2.100 0.635 0.431 0.853 0.588 CB 1.312 35 residues pruned to eliminate duplicates Z: 9 10.455 1.701 0.425 0.901 1.000 1.000 CB 1.088 9 residues pruned to eliminate duplicates Z: 15 18.903 2.008 0.391 0.907 1.000 0.929 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 6.659 2.039 0.387 0.215 0.769 0.462 CB 1.187 14 residues pruned to eliminate duplicates Z: 9 10.741 1.693 0.649 0.822 0.875 0.750 CB 1.175 Z: 16 35.514 2.246 1.304 0.852 0.867 0.333 CA 1.513 16 residues pruned to eliminate duplicates Z: 9 4.382 1.874 0.322 0.354 0.750 0.375 CA 0.976 9 residues pruned to eliminate duplicates Z: 7 3.248 1.469 0.269 0.488 0.833 0.500 CB 0.864 Z: 26 21.269 1.858 0.485 0.838 0.920 0.760 CB 1.253 26 residues pruned to eliminate duplicates Z: 10 13.674 1.851 0.864 0.784 0.778 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 13 26.319 2.153 0.618 0.935 1.000 0.917 CA 1.520 13 residues pruned to eliminate duplicates Z: 46 39.324 2.075 0.777 0.592 0.933 0.711 CB 1.561 87 residues pruned to eliminate duplicates Z: 11 9.332 1.642 0.202 0.823 1.000 0.800 CB 1.130 Z: 13 13.882 1.593 0.343 0.875 1.000 0.667 CA 1.362 13 residues pruned to eliminate duplicates Z: 25 11.112 1.664 0.464 0.573 0.875 0.625 CB 0.992 Z: 7 2.341 1.393 0.527 0.305 0.667 0.333 CB 0.837 Z: 17 9.345 1.671 0.479 0.361 0.812 0.375 N 1.351 9 residues pruned to eliminate duplicates Z: 15 21.595 1.972 0.785 0.843 0.929 0.571 CB 1.314 15 residues pruned to eliminate duplicates Z: 7 6.854 1.698 0.154 0.831 1.000 0.833 N 1.073 7 residues pruned to eliminate duplicates Z: 6 5.350 1.742 0.356 0.664 0.800 0.800 CB 1.088 6 residues pruned to eliminate duplicates Z: 35 44.471 2.168 0.866 0.802 0.971 0.559 CA 1.492 35 residues pruned to eliminate duplicates Z: 8 6.526 1.650 0.836 0.575 0.714 0.571 CA 1.060 Z: 11 17.241 1.965 0.692 0.867 0.900 0.600 CB 1.333 Z: 35 38.029 2.118 0.794 0.701 0.971 0.706 CA 1.473 35 residues pruned to eliminate duplicates Z: 13 17.227 2.026 0.702 0.750 0.833 0.667 CA 1.385 13 residues pruned to eliminate duplicates Z: 45 28.637 1.932 0.508 0.565 0.977 0.636 CA 1.423 45 residues pruned to eliminate duplicates Z: 7 7.712 1.770 0.681 0.588 0.833 0.833 CB 1.167 Z: 25 18.017 1.869 0.330 0.846 0.917 0.750 CB 1.199 25 residues pruned to eliminate duplicates Z: 12 26.191 2.074 0.711 0.854 1.000 0.818 CA 1.642 12 residues pruned to eliminate duplicates Z: 13 14.003 1.769 0.418 0.853 1.000 0.750 CA 1.191 14 residues pruned to eliminate duplicates Z: 16 22.398 1.923 0.658 0.881 1.000 0.600 CB 1.314 16 residues pruned to eliminate duplicates Z: 17 32.266 2.244 0.844 0.896 1.000 0.625 CA 1.397 17 residues pruned to eliminate duplicates Z: 7 3.654 1.785 0.068 0.422 0.833 0.333 CB 1.018 Z: 10 17.188 2.077 0.427 0.862 1.000 0.778 CA 1.419 10 residues pruned to eliminate duplicates Z: 8 5.984 1.679 0.364 0.746 0.714 0.571 CB 1.110 8 residues pruned to eliminate duplicates Z: 38 27.368 2.042 0.556 0.537 0.919 0.676 CB 1.485 39 residues pruned to eliminate duplicates Z: 15 12.679 1.767 0.573 0.507 0.929 0.571 CB 1.303 20 residues pruned to eliminate duplicates Z: 13 7.664 1.698 -0.013 0.863 0.917 0.583 CB 1.057 13 residues pruned to eliminate duplicates Z: 23 10.945 1.699 0.351 0.549 0.909 0.636 CB 1.066 18 residues pruned to eliminate duplicates Z: 7 3.054 1.290 0.217 0.491 1.000 0.500 CB 0.801 Z: 10 10.564 1.673 0.606 0.792 0.889 0.556 CB 1.141 10 residues pruned to eliminate duplicates Z: 14 11.550 1.723 0.423 0.902 1.000 0.692 CB 0.932 14 residues pruned to eliminate duplicates Z: 22 17.720 1.926 0.828 0.457 0.857 0.667 CB 1.339 22 residues pruned to eliminate duplicates Z: 11 8.055 1.801 0.558 0.376 0.700 0.500 CA 1.482 9 residues pruned to eliminate duplicates Z: 14 13.532 2.026 0.422 0.500 1.000 0.692 CA 1.303 14 residues pruned to eliminate duplicates Z: 9 8.385 1.681 0.226 0.733 1.000 0.625 CB 1.168 8 residues pruned to eliminate duplicates Z: 8 3.682 1.579 0.000 0.308 0.857 0.714 CB 1.273 Z: 12 8.900 1.690 0.395 0.766 0.818 0.636 CB 1.099 13 residues pruned to eliminate duplicates Z: 12 13.043 2.173 0.545 0.430 0.909 0.545 CB 1.385 Z: 14 10.133 1.655 0.567 0.828 0.923 0.538 CB 0.884 14 residues pruned to eliminate duplicates Z: 10 12.857 1.619 0.514 0.881 1.000 0.889 CB 1.266 10 residues pruned to eliminate duplicates Z: 32 25.787 2.063 0.398 0.590 1.000 0.677 CA 1.474 32 residues pruned to eliminate duplicates Z: 9 3.445 1.579 0.577 0.216 0.625 0.250 N 1.093 Z: 6 6.983 1.417 0.558 0.710 1.000 0.200 CA 1.169 6 residues pruned to eliminate duplicates Z: 41 33.213 2.092 0.612 0.617 0.900 0.675 CB 1.549 41 residues pruned to eliminate duplicates Z: 21 21.183 1.977 0.583 0.612 1.000 0.800 CB 1.361 21 residues pruned to eliminate duplicates Z: 12 5.070 1.528 0.688 0.283 0.636 0.545 N 1.190 12 residues pruned to eliminate duplicates Z: 7 5.687 1.456 0.235 0.794 1.000 0.833 CA 0.997 Z: 6 5.852 1.411 0.448 0.811 1.000 0.600 C 0.977 6 residues pruned to eliminate duplicates Z: 11 16.703 2.026 0.242 0.851 1.000 0.800 CB 1.554 11 residues pruned to eliminate duplicates 6 1.968 1.458 0.279 0.298 0.600 0.400 CB 0.987 ? Z: 53 27.235 2.064 0.472 0.544 0.827 0.692 CA 1.439 53 residues pruned to eliminate duplicates Z: 9 3.208 1.646 0.269 0.277 0.875 0.500 CB 0.798 Z: 11 7.353 1.578 0.400 0.647 0.900 0.700 CA 1.020 11 residues pruned to eliminate duplicates Z: 44 30.724 2.023 0.787 0.544 0.884 0.674 CB 1.404 44 residues pruned to eliminate duplicates Z: 10 8.832 1.639 0.467 0.832 1.000 0.667 CB 0.919 10 residues pruned to eliminate duplicates Z: 10 9.976 1.582 0.476 0.768 1.000 0.778 CB 1.124 10 residues pruned to eliminate duplicates Z: 13 10.657 1.696 0.674 0.418 0.917 0.417 CA 1.288 13 residues pruned to eliminate duplicates Z: 18 26.841 2.119 0.661 0.837 1.000 0.824 CA 1.383 18 residues pruned to eliminate duplicates Z: 9 8.430 1.658 0.568 0.637 0.875 0.750 CB 1.152 10 residues pruned to eliminate duplicates Z: 14 7.144 1.761 0.287 0.419 0.846 0.615 CB 1.124 8 residues pruned to eliminate duplicates Z: 25 16.988 1.830 0.339 0.856 0.958 0.792 CB 1.089 25 residues pruned to eliminate duplicates Z: 35 26.529 1.945 0.651 0.554 0.971 0.735 CA 1.385 35 residues pruned to eliminate duplicates Z: 11 14.597 1.644 0.466 0.879 1.000 0.800 CA 1.389 11 residues pruned to eliminate duplicates Z: 11 11.776 1.782 0.448 0.657 1.000 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 10 10.928 2.130 0.725 0.449 1.000 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 8 6.525 1.826 0.298 0.558 0.857 0.857 CB 1.147 8 residues pruned to eliminate duplicates Z: 12 12.095 1.625 0.184 0.863 1.000 0.818 O 1.391 12 residues pruned to eliminate duplicates Z: 28 35.207 2.158 0.659 0.802 0.963 0.741 CA 1.510 28 residues pruned to eliminate duplicates Z: 38 47.404 2.190 0.848 0.774 0.973 0.649 CA 1.553 36 residues pruned to eliminate duplicates Z: 39 26.100 1.987 0.546 0.531 0.947 0.632 CA 1.411 39 residues pruned to eliminate duplicates Z: 9 3.486 1.430 0.421 0.707 0.750 0.375 CB 0.670 9 residues pruned to eliminate duplicates Z: 7 5.671 1.567 0.166 0.637 1.000 0.833 C 1.115 6 1.082 1.509 0.160 0.352 0.800 0.200 CB 0.406 ? Z: 14 17.921 1.849 0.830 0.672 0.846 0.538 CB 1.481 14 residues pruned to eliminate duplicates Z: 9 12.665 1.890 0.368 0.891 1.000 0.875 CA 1.245 9 residues pruned to eliminate duplicates Z: 14 18.141 1.731 0.947 0.880 1.000 0.846 CA 1.081 13 residues pruned to eliminate duplicates Z: 37 19.658 1.919 0.532 0.446 0.861 0.528 CB 1.367 37 residues pruned to eliminate duplicates Z: 18 14.930 1.938 0.481 0.619 0.941 0.824 CA 1.198 12 residues pruned to eliminate duplicates Z: 15 12.072 1.929 0.563 0.534 0.857 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 11 10.501 1.520 0.326 0.898 1.000 1.000 CB 1.178 11 residues pruned to eliminate duplicates Z: 6 6.222 1.481 0.719 0.728 1.000 0.600 CB 0.890 Z: 7 5.256 1.827 0.127 0.372 0.833 0.667 CA 1.434 Z: 17 9.176 1.978 0.279 0.384 0.812 0.438 CB 1.263 17 residues pruned to eliminate duplicates Z: 7 5.742 1.704 -0.051 0.775 1.000 0.500 CA 1.138 7 residues pruned to eliminate duplicates Z: 26 13.936 1.637 0.526 0.591 0.960 0.640 CB 1.065 24 residues pruned to eliminate duplicates Z: 12 11.015 1.907 0.300 0.804 0.818 0.636 CB 1.256 12 residues pruned to eliminate duplicates Z: 12 9.076 1.556 0.316 0.812 0.909 0.818 CB 1.120 12 residues pruned to eliminate duplicates Z: 17 12.179 1.881 0.724 0.397 0.875 0.500 CB 1.197 17 residues pruned to eliminate duplicates Z: 6 3.096 1.446 0.455 0.581 0.800 0.600 CB 0.761 Z: 15 19.435 1.622 1.111 0.855 1.000 0.786 CA 1.120 15 residues pruned to eliminate duplicates Z: 15 5.220 1.477 0.447 0.295 0.857 0.500 CB 0.958 Using tripeptides from previous cycle as seeds Z: 26 19.218 2.002 0.580 0.494 0.920 0.520 CB 1.328 43 residues pruned to eliminate duplicates Z: 12 15.396 1.928 0.575 0.792 0.909 0.636 CA 1.301 Z: 12 15.457 1.950 0.435 0.819 0.909 0.636 CA 1.389 12 residues pruned to eliminate duplicates Z: 11 20.785 1.974 0.726 0.849 1.000 0.800 CA 1.431 12 residues pruned to eliminate duplicates Z: 12 18.104 1.992 0.624 0.809 0.909 0.636 CA 1.417 11 residues pruned to eliminate duplicates Z: 11 19.583 1.995 0.860 0.783 0.900 0.500 CA 1.445 11 residues pruned to eliminate duplicates Z: 27 16.707 1.982 0.604 0.463 0.769 0.385 CB 1.392 39 residues pruned to eliminate duplicates Z: 32 20.282 2.046 0.463 0.492 0.871 0.484 CB 1.408 41 residues pruned to eliminate duplicates Z: 6 3.712 1.287 0.418 0.467 1.000 0.600 N 0.940 Z: 10 8.301 1.625 0.207 0.859 1.000 0.778 CB 1.039 10 residues pruned to eliminate duplicates Z: 9 6.926 1.584 0.360 0.637 0.875 0.750 CA 1.142 9 residues pruned to eliminate duplicates Z: 7 10.419 1.735 0.628 0.818 1.000 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 10 8.823 1.625 0.387 0.793 0.889 0.778 CB 1.135 10 residues pruned to eliminate duplicates Z: 9 7.130 1.704 0.594 0.617 0.750 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 11 12.277 1.626 0.699 0.793 0.900 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 25 23.120 1.910 0.444 0.818 1.000 0.875 CB 1.299 25 residues pruned to eliminate duplicates Z: 11 8.704 1.585 0.445 0.787 0.900 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 19 13.937 1.904 0.099 0.762 0.944 0.667 CB 1.317 19 residues pruned to eliminate duplicates Z: 18 16.695 1.899 0.260 0.733 1.000 0.765 CB 1.372 18 residues pruned to eliminate duplicates Z: 25 20.748 1.898 0.403 0.820 0.958 0.875 CB 1.258 25 residues pruned to eliminate duplicates Z: 18 17.936 1.949 0.484 0.739 0.941 0.824 CB 1.290 18 residues pruned to eliminate duplicates Z: 22 11.912 1.739 0.308 0.568 0.905 0.476 CB 1.183 22 residues pruned to eliminate duplicates Z: 21 16.561 1.887 0.445 0.742 0.900 0.500 CB 1.215 21 residues pruned to eliminate duplicates Z: 27 18.147 1.761 0.547 0.761 0.923 0.577 CB 1.121 27 residues pruned to eliminate duplicates Z: 19 19.426 1.909 0.621 0.754 0.889 0.667 CB 1.328 19 residues pruned to eliminate duplicates Z: 21 18.842 1.824 0.661 0.691 0.900 0.650 CB 1.296 21 residues pruned to eliminate duplicates Z: 25 22.207 1.888 0.614 0.803 0.917 0.708 CB 1.246 25 residues pruned to eliminate duplicates Z: 20 19.670 1.903 0.513 0.756 0.947 0.789 CB 1.318 20 residues pruned to eliminate duplicates Z: 27 17.427 1.681 0.533 0.628 1.000 0.462 CB 1.176 27 residues pruned to eliminate duplicates Z: 19 21.537 1.916 0.868 0.749 0.944 0.722 CB 1.202 19 residues pruned to eliminate duplicates Z: 18 16.357 1.867 0.709 0.800 0.941 0.529 CB 1.016 18 residues pruned to eliminate duplicates Z: 25 23.991 1.866 0.691 0.834 1.000 0.625 CB 1.164 25 residues pruned to eliminate duplicates Z: 7 8.171 1.515 0.526 0.631 1.000 0.833 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 4.298 1.550 0.232 0.254 0.857 0.429 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 7.026 1.713 0.344 0.606 1.000 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 8.028 1.664 0.353 0.790 1.000 0.500 CB 0.978 9 residues pruned to eliminate duplicates Z: 15 6.408 1.533 0.377 0.398 0.857 0.357 CB 1.055 13 residues pruned to eliminate duplicates Z: 9 8.019 1.730 0.368 0.779 1.000 0.750 CB 0.937 9 residues pruned to eliminate duplicates Z: 19 7.665 1.481 0.534 0.437 0.778 0.333 CB 1.090 16 residues pruned to eliminate duplicates Z: 6 4.219 1.500 0.737 0.318 0.800 0.400 O 1.107 6 residues pruned to eliminate duplicates Z: 19 12.203 1.586 0.447 0.608 0.944 0.500 CB 1.197 22 residues pruned to eliminate duplicates Z: 9 11.351 1.695 0.308 0.894 1.000 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 17 12.246 1.681 0.281 0.711 0.938 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 14 16.453 1.729 0.440 0.824 1.000 0.769 CB 1.383 16 residues pruned to eliminate duplicates Z: 9 14.398 1.697 0.498 0.909 1.000 0.875 CA 1.422 9 residues pruned to eliminate duplicates Z: 18 13.227 1.596 0.409 0.678 0.941 0.647 CB 1.286 18 residues pruned to eliminate duplicates Z: 15 16.393 1.732 0.586 0.758 0.929 0.643 N 1.365 15 residues pruned to eliminate duplicates Z: 11 12.874 1.656 0.889 0.857 0.800 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 7.515 1.461 0.801 0.671 0.700 0.200 CB 1.102 11 residues pruned to eliminate duplicates Z: 16 14.563 1.657 0.637 0.764 0.933 0.600 N 1.175 16 residues pruned to eliminate duplicates Z: 8 7.344 1.548 0.798 0.784 0.714 0.143 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 12.418 1.831 0.424 0.731 1.000 0.778 CB 1.290 10 residues pruned to eliminate duplicates Z: 17 7.410 1.717 0.153 0.413 0.875 0.500 CB 1.172 23 residues pruned to eliminate duplicates Z: 10 9.216 1.838 0.239 0.670 1.000 0.667 CB 1.153 10 residues pruned to eliminate duplicates Z: 10 8.888 1.841 0.315 0.682 0.889 0.778 CB 1.165 10 residues pruned to eliminate duplicates Z: 18 7.275 1.663 0.347 0.416 0.824 0.647 CB 1.043 18 residues pruned to eliminate duplicates Z: 14 8.823 1.730 0.259 0.831 0.923 0.615 CB 0.914 14 residues pruned to eliminate duplicates Z: 14 9.887 1.775 0.227 0.684 1.000 0.615 CB 1.063 14 residues pruned to eliminate duplicates Z: 12 12.663 1.842 0.380 0.815 1.000 0.818 CB 1.143 14 residues pruned to eliminate duplicates Z: 14 10.128 1.712 0.611 0.834 0.923 0.769 CB 0.827 12 residues pruned to eliminate duplicates Z: 14 9.936 1.738 0.256 0.812 0.923 0.615 CB 1.042 14 residues pruned to eliminate duplicates Z: 15 9.274 1.689 0.280 0.721 1.000 0.643 CB 0.939 15 residues pruned to eliminate duplicates Z: 39 16.054 1.699 0.406 0.617 0.974 0.553 CB 1.003 39 residues pruned to eliminate duplicates Z: 6 2.225 1.239 0.151 0.431 1.000 0.800 CB 0.750 6 residues pruned to eliminate duplicates Z: 10 5.797 1.649 0.294 0.543 0.889 0.667 CB 0.976 10 residues pruned to eliminate duplicates Z: 17 10.590 1.731 0.468 0.448 0.938 0.562 CA 1.172 17 residues pruned to eliminate duplicates Z: 31 13.289 1.641 0.354 0.486 0.967 0.433 CA 1.145 31 residues pruned to eliminate duplicates Z: 39 14.963 1.711 0.467 0.601 0.895 0.500 CB 0.982 39 residues pruned to eliminate duplicates Z: 24 12.138 1.721 0.409 0.599 0.870 0.522 CB 1.092 24 residues pruned to eliminate duplicates Z: 21 7.397 1.542 0.406 0.359 0.900 0.600 CA 0.987 21 residues pruned to eliminate duplicates Z: 25 12.664 1.660 0.459 0.615 0.958 0.583 CB 0.999 25 residues pruned to eliminate duplicates Z: 25 13.266 1.703 0.491 0.600 0.917 0.458 CB 1.058 25 residues pruned to eliminate duplicates Z: 24 14.141 1.709 0.437 0.628 1.000 0.696 CB 1.065 24 residues pruned to eliminate duplicates Z: 18 12.951 1.745 0.523 0.634 0.941 0.647 CB 1.107 18 residues pruned to eliminate duplicates Z: 24 15.022 1.741 0.376 0.613 1.000 0.522 CB 1.175 24 residues pruned to eliminate duplicates Z: 23 17.238 1.763 0.533 0.630 1.000 0.591 CA 1.204 25 residues pruned to eliminate duplicates Z: 10 8.039 1.635 0.359 0.729 0.889 0.333 CB 1.104 10 residues pruned to eliminate duplicates Z: 12 10.375 1.703 0.439 0.773 0.909 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 17 10.681 1.646 0.419 0.611 0.938 0.562 CB 1.097 17 residues pruned to eliminate duplicates Z: 13 9.379 1.579 0.472 0.731 0.917 0.583 CB 1.033 13 residues pruned to eliminate duplicates Z: 27 13.513 1.647 0.370 0.553 0.962 0.500 CA 1.160 27 residues pruned to eliminate duplicates Z: 11 7.525 1.607 0.469 0.736 1.000 0.500 CB 0.816 10 residues pruned to eliminate duplicates Z: 12 10.482 1.668 0.529 0.739 1.000 0.545 CB 1.000 12 residues pruned to eliminate duplicates Z: 6 2.204 1.189 0.582 0.329 0.800 0.400 N 0.791 6 residues pruned to eliminate duplicates Z: 20 10.539 1.722 0.440 0.397 0.895 0.579 CB 1.215 20 residues pruned to eliminate duplicates Z: 21 12.969 1.734 0.468 0.481 0.950 0.550 CA 1.222 20 residues pruned to eliminate duplicates Z: 7 10.042 1.797 0.669 0.492 1.000 0.500 CA 1.379 7 residues pruned to eliminate duplicates Z: 20 12.967 1.789 0.509 0.406 0.947 0.632 CB 1.284 21 residues pruned to eliminate duplicates Z: 6 7.133 1.696 0.677 0.745 0.800 0.400 N 1.127 6 residues pruned to eliminate duplicates Z: 16 8.111 1.707 0.435 0.297 0.867 0.400 CA 1.237 16 residues pruned to eliminate duplicates Z: 17 11.197 1.778 0.356 0.467 1.000 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 6 2.143 1.566 0.426 0.472 1.000 0.600 CA 0.441 6 residues pruned to eliminate duplicates Z: 8 7.458 1.836 0.114 0.581 1.000 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 8.457 1.675 0.190 0.683 1.000 0.667 CA 1.195 8 residues pruned to eliminate duplicates Z: 6 2.407 1.432 0.387 0.394 0.800 0.400 CB 0.758 6 residues pruned to eliminate duplicates Z: 59 37.045 2.095 0.705 0.593 0.897 0.552 CB 1.390 40 residues pruned to eliminate duplicates Z: 9 13.602 2.094 0.692 0.564 0.875 0.750 CA 1.458 11 residues pruned to eliminate duplicates Z: 7 5.868 1.749 0.588 0.473 0.667 0.500 CA 1.330 Z: 6 2.134 1.623 1.016 0.584 0.800 0.600 CB 0.336 Z: 8 10.926 1.816 0.670 0.641 1.000 0.286 CB 1.193 21 residues pruned to eliminate duplicates Z: 21 6.966 2.033 0.148 0.322 0.750 0.550 CB 1.083 21 residues pruned to eliminate duplicates Z: 17 10.159 2.055 0.459 0.355 0.750 0.438 CB 1.321 10 residues pruned to eliminate duplicates Z: 7 5.848 1.749 0.501 0.426 0.667 0.667 CA 1.472 7 residues pruned to eliminate duplicates Z: 28 19.009 1.951 0.456 0.511 0.889 0.667 CA 1.433 28 residues pruned to eliminate duplicates Z: 22 9.901 2.009 0.334 0.326 0.762 0.429 CB 1.281 22 residues pruned to eliminate duplicates Z: 21 19.138 2.028 0.401 0.561 0.950 0.850 CA 1.494 11 residues pruned to eliminate duplicates Z: 36 38.481 2.190 0.669 0.776 0.943 0.857 CA 1.479 36 residues pruned to eliminate duplicates Z: 70 42.962 2.094 0.639 0.594 0.884 0.652 CA 1.558 70 residues pruned to eliminate duplicates Z: 84 48.802 2.091 0.634 0.609 0.904 0.614 CA 1.564 55 residues pruned to eliminate duplicates Z: 20 30.586 2.007 0.737 0.844 0.947 0.632 CA 1.580 20 residues pruned to eliminate duplicates Z: 60 39.196 2.109 0.610 0.591 0.915 0.627 CA 1.505 60 residues pruned to eliminate duplicates Z: 55 36.527 2.119 0.544 0.624 0.907 0.630 CA 1.490 55 residues pruned to eliminate duplicates Z: 59 37.540 2.140 0.500 0.604 0.914 0.603 CA 1.522 66 residues pruned to eliminate duplicates Z: 70 42.369 2.112 0.555 0.624 0.928 0.681 CA 1.490 70 residues pruned to eliminate duplicates Z: 59 42.018 2.132 0.675 0.603 0.914 0.724 CA 1.533 61 residues pruned to eliminate duplicates Z: 19 29.305 2.144 0.658 0.797 1.000 0.889 CA 1.498 19 residues pruned to eliminate duplicates Z: 88 41.008 2.061 0.547 0.552 0.885 0.621 CA 1.481 88 residues pruned to eliminate duplicates Z: 56 33.269 2.080 0.455 0.599 0.873 0.709 CB 1.547 56 residues pruned to eliminate duplicates Z: 38 42.231 2.252 0.644 0.782 0.973 0.784 CA 1.503 38 residues pruned to eliminate duplicates Z: 53 43.290 2.153 0.666 0.658 0.942 0.692 CA 1.533 53 residues pruned to eliminate duplicates Z: 88 47.286 2.073 0.546 0.632 0.954 0.667 CA 1.465 99 residues pruned to eliminate duplicates Z: 49 43.889 2.125 0.709 0.704 0.979 0.792 CA 1.479 49 residues pruned to eliminate duplicates Z: 40 34.979 2.177 0.632 0.730 0.872 0.744 CA 1.469 40 residues pruned to eliminate duplicates Z: 73 44.621 2.128 0.578 0.652 0.917 0.722 CA 1.484 73 residues pruned to eliminate duplicates Z: 62 38.932 2.079 0.563 0.640 0.918 0.656 CA 1.466 62 residues pruned to eliminate duplicates Z: 35 40.895 2.158 0.867 0.650 0.971 0.647 CA 1.559 35 residues pruned to eliminate duplicates Z: 39 39.916 2.182 0.663 0.757 0.947 0.658 CA 1.498 39 residues pruned to eliminate duplicates Z: 62 40.580 2.054 0.673 0.597 0.918 0.672 CA 1.501 69 residues pruned to eliminate duplicates Z: 84 45.611 2.087 0.570 0.608 0.892 0.639 CA 1.547 84 residues pruned to eliminate duplicates Z: 101 53.979 2.074 0.661 0.639 0.900 0.730 CA 1.528 109 residues pruned to eliminate duplicates Z: 17 33.644 2.271 0.816 0.884 1.000 0.688 CA 1.474 17 residues pruned to eliminate duplicates Z: 51 45.673 2.146 0.717 0.669 0.960 0.660 CA 1.562 51 residues pruned to eliminate duplicates Z: 67 45.334 2.125 0.598 0.686 0.924 0.606 CA 1.498 67 residues pruned to eliminate duplicates Z: 54 49.338 2.157 0.750 0.668 0.962 0.642 CB 1.598 54 residues pruned to eliminate duplicates Z: 79 46.172 2.102 0.615 0.616 0.923 0.654 CA 1.496 79 residues pruned to eliminate duplicates Z: 64 38.534 2.080 0.683 0.564 0.905 0.587 CA 1.440 64 residues pruned to eliminate duplicates Z: 38 44.831 2.191 0.819 0.778 0.973 0.730 CA 1.488 38 residues pruned to eliminate duplicates Z: 61 41.666 2.130 0.645 0.605 0.900 0.633 CB 1.543 61 residues pruned to eliminate duplicates Z: 58 43.227 2.157 0.742 0.596 0.895 0.667 CB 1.554 58 residues pruned to eliminate duplicates Z: 50 43.554 2.113 0.749 0.690 0.959 0.694 CA 1.475 50 residues pruned to eliminate duplicates Z: 76 48.966 2.122 0.677 0.627 0.920 0.680 CB 1.532 76 residues pruned to eliminate duplicates Z: 61 41.490 2.131 0.614 0.603 0.917 0.633 CB 1.540 61 residues pruned to eliminate duplicates Z: 53 47.043 2.149 0.680 0.686 0.962 0.673 CA 1.585 53 residues pruned to eliminate duplicates Z: 65 50.053 2.195 0.692 0.682 0.953 0.656 CA 1.496 65 residues pruned to eliminate duplicates Z: 75 45.644 2.139 0.553 0.640 0.932 0.689 CA 1.502 75 residues pruned to eliminate duplicates Z: 72 45.780 2.141 0.600 0.649 0.930 0.662 CA 1.485 72 residues pruned to eliminate duplicates Z: 82 46.982 2.132 0.624 0.602 0.901 0.654 CA 1.518 82 residues pruned to eliminate duplicates Z: 15 10.170 1.932 0.439 0.373 0.857 0.500 CA 1.307 15 residues pruned to eliminate duplicates Z: 85 46.160 2.125 0.570 0.596 0.917 0.655 CA 1.503 85 residues pruned to eliminate duplicates Z: 31 21.767 2.043 0.442 0.572 0.900 0.667 CA 1.397 31 residues pruned to eliminate duplicates Z: 22 16.588 2.025 0.435 0.488 0.905 0.571 CA 1.394 22 residues pruned to eliminate duplicates Z: 36 24.715 2.013 0.416 0.544 0.971 0.657 CA 1.446 36 residues pruned to eliminate duplicates Z: 32 25.033 2.067 0.504 0.558 0.903 0.613 CA 1.512 32 residues pruned to eliminate duplicates Z: 29 22.935 2.113 0.391 0.585 0.964 0.750 CA 1.409 29 residues pruned to eliminate duplicates Z: 77 50.777 2.104 0.743 0.629 0.921 0.579 CA 1.527 77 residues pruned to eliminate duplicates Z: 33 28.001 2.068 0.515 0.584 0.969 0.625 CA 1.506 33 residues pruned to eliminate duplicates Z: 31 25.812 2.033 0.582 0.531 1.000 0.667 CA 1.422 31 residues pruned to eliminate duplicates Z: 32 25.225 2.056 0.496 0.567 0.935 0.613 CA 1.475 32 residues pruned to eliminate duplicates Z: 27 23.941 2.139 0.386 0.613 1.000 0.769 CA 1.422 27 residues pruned to eliminate duplicates Z: 49 34.068 2.032 0.605 0.614 0.938 0.750 CB 1.443 49 residues pruned to eliminate duplicates Z: 32 21.702 2.054 0.250 0.550 0.968 0.710 CA 1.494 32 residues pruned to eliminate duplicates Z: 48 33.519 1.994 0.630 0.597 0.957 0.809 CB 1.432 48 residues pruned to eliminate duplicates Z: 40 27.802 2.045 0.419 0.567 0.974 0.718 CA 1.476 40 residues pruned to eliminate duplicates Z: 38 26.778 2.033 0.485 0.555 0.892 0.568 CA 1.549 49 residues pruned to eliminate duplicates Z: 27 24.773 2.126 0.497 0.595 1.000 0.692 CA 1.394 27 residues pruned to eliminate duplicates Z: 40 29.089 2.046 0.409 0.566 0.974 0.692 CA 1.555 40 residues pruned to eliminate duplicates Z: 34 24.430 1.993 0.533 0.526 0.970 0.606 CA 1.400 34 residues pruned to eliminate duplicates Z: 49 33.627 2.012 0.560 0.583 0.979 0.625 CB 1.459 49 residues pruned to eliminate duplicates Z: 86 50.164 2.150 0.643 0.584 0.918 0.553 CB 1.549 86 residues pruned to eliminate duplicates Z: 88 46.189 2.086 0.629 0.574 0.874 0.598 CA 1.552 88 residues pruned to eliminate duplicates Z: 27 23.718 2.108 0.500 0.590 0.962 0.731 CA 1.403 27 residues pruned to eliminate duplicates Z: 41 29.116 2.008 0.534 0.584 0.950 0.600 CA 1.451 41 residues pruned to eliminate duplicates Z: 30 24.971 2.013 0.419 0.632 0.931 0.690 CA 1.540 30 residues pruned to eliminate duplicates Z: 29 28.218 2.110 0.479 0.628 1.000 0.821 CA 1.514 29 residues pruned to eliminate duplicates Z: 28 21.511 2.035 0.291 0.615 0.963 0.704 CA 1.468 28 residues pruned to eliminate duplicates Z: 88 47.623 2.084 0.570 0.613 0.943 0.563 CA 1.487 88 residues pruned to eliminate duplicates Z: 39 21.153 1.985 0.406 0.489 0.816 0.500 CA 1.523 39 residues pruned to eliminate duplicates Z: 82 49.170 2.113 0.603 0.626 0.926 0.642 CA 1.546 82 residues pruned to eliminate duplicates Z: 10 5.351 1.883 0.334 0.236 0.778 0.333 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 4.656 1.967 0.127 0.264 0.800 0.200 CA 1.537 Z: 7 6.275 1.932 0.200 0.340 1.000 0.500 CA 1.316 3 residues pruned to eliminate duplicates Z: 9 7.333 1.589 0.330 0.583 1.000 0.625 N 1.133 10 residues pruned to eliminate duplicates Z: 6 5.275 1.638 0.473 0.387 1.000 0.400 CA 1.101 6 residues pruned to eliminate duplicates Z: 21 15.804 2.097 0.412 0.401 0.900 0.500 CA 1.471 20 residues pruned to eliminate duplicates Z: 6 4.892 1.741 0.330 0.373 1.000 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 21 15.424 1.972 0.477 0.428 0.850 0.550 CB 1.500 21 residues pruned to eliminate duplicates Z: 25 21.516 2.120 0.580 0.410 0.917 0.625 CB 1.571 22 residues pruned to eliminate duplicates 8 1.770 1.655 0.306 0.248 0.714 0.429 CB 0.579 ? Z: 7 7.273 1.631 1.149 0.454 0.833 0.333 CA 1.066 Z: 7 10.455 1.939 1.368 0.420 0.833 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 11 10.879 1.614 0.975 0.500 0.900 0.500 N 1.200 11 residues pruned to eliminate duplicates Z: 40 36.003 2.114 0.736 0.590 0.949 0.641 CB 1.519 40 residues pruned to eliminate duplicates Z: 16 17.107 1.912 1.169 0.469 0.867 0.667 CB 1.268 16 residues pruned to eliminate duplicates Z: 21 23.401 1.954 0.964 0.693 0.950 0.800 CB 1.203 21 residues pruned to eliminate duplicates Z: 23 20.381 1.865 0.905 0.639 0.864 0.773 CB 1.243 23 residues pruned to eliminate duplicates Z: 19 19.615 1.936 0.932 0.665 0.889 0.667 CB 1.193 19 residues pruned to eliminate duplicates Z: 12 19.758 2.075 1.317 0.632 0.909 0.727 CB 1.204 12 residues pruned to eliminate duplicates Z: 50 32.414 2.002 0.687 0.567 0.898 0.612 CB 1.431 50 residues pruned to eliminate duplicates Z: 100 56.899 2.093 0.671 0.644 0.929 0.667 CB 1.538 100 residues pruned to eliminate duplicates Z: 22 21.779 1.917 0.783 0.685 0.952 0.714 CB 1.232 22 residues pruned to eliminate duplicates Z: 19 21.742 1.945 0.881 0.628 0.944 0.778 CB 1.315 19 residues pruned to eliminate duplicates Z: 48 34.085 2.023 0.598 0.583 0.936 0.702 CA 1.516 48 residues pruned to eliminate duplicates Z: 28 24.167 1.886 0.880 0.582 0.963 0.778 CB 1.259 28 residues pruned to eliminate duplicates Z: 51 32.922 1.980 0.595 0.606 0.940 0.660 CB 1.417 51 residues pruned to eliminate duplicates Z: 21 21.638 1.951 0.785 0.639 0.950 0.700 CB 1.284 21 residues pruned to eliminate duplicates Z: 51 36.347 2.005 0.729 0.582 0.960 0.720 CB 1.427 51 residues pruned to eliminate duplicates Z: 22 17.933 1.864 0.887 0.561 0.905 0.619 CB 1.160 22 residues pruned to eliminate duplicates Z: 10 16.716 1.760 0.811 0.805 1.000 0.556 CB 1.339 272 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 25 D: 12 E: 16 F: 38 G: 19 H: 61 I: 43 J: 24 K: 10 CC for partial structure against native data = 36.57 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.477, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.548, Connect. = 0.732 for dens.mod. cycle 2 = 0.301, Contrast = 0.634, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.760 for dens.mod. cycle 4 = 0.301, Contrast = 0.644, Connect. = 0.762 for dens.mod. cycle 5 = 0.301, Contrast = 0.646, Connect. = 0.763 for dens.mod. cycle 6 = 0.301, Contrast = 0.648, Connect. = 0.764 for dens.mod. cycle 7 = 0.301, Contrast = 0.649, Connect. = 0.765 for dens.mod. cycle 8 = 0.301, Contrast = 0.650, Connect. = 0.766 for dens.mod. cycle 9 = 0.301, Contrast = 0.650, Connect. = 0.766 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.87 - 3.83 - 3.34 - 3.02 - 2.80 - 2.63 - 2.50 - 2.39 - 2.29 - 2.20 0.680 0.727 0.710 0.643 0.652 0.651 0.648 0.596 0.556 0.524 0.826 0.875 0.859 0.785 0.800 0.816 0.797 0.743 0.690 0.645 N 2268 2279 2240 2321 2260 2274 2199 2255 2375 2133 Estimated mean FOM = 0.639 Pseudo-free CC = 66.57 % Best trace (cycle 4 with CC 36.57%) was saved as ./1vlm-2.2-parrot-noncs/1vlm-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.2 - FFTs and peak-searches 8.3 - Sphere of influence 0.3 - Rest of density modification TimeTaking 65.25