null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:43:02 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.ins Phases from ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.phi Native data from ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.hkl Listing output to ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.lst Phases output to ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.phs Poly-Ala trace output to ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.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 1 21 1 Allowed origin shift code: 2 27534 Reflections read from file ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.phi 27534 Reflections read from file ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.hkl 27534 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by -0.000181h^2 +0.000057k^2 +0.000016l^2 +0.000000kl +0.000094hl +0.000000hk 2653 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 64 x 256 x 45 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.300, Contrast = 0.208, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.267, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.348, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.378, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.397, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.409, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.418, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.424, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.429, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.432, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2663 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 484 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 13.604 1.894 0.767 0.476 0.895 0.789 CB 1.068 B: 24 12.390 1.766 0.840 0.464 0.870 0.783 CB 0.949 21 residues pruned to eliminate duplicates C: 9 6.305 1.700 0.855 0.272 0.750 0.750 CA 1.221 D: 18 11.782 1.886 0.687 0.321 0.882 0.471 CB 1.240 E: 20 11.996 1.883 0.539 0.532 0.947 0.842 CB 0.971 20 residues pruned to eliminate duplicates F: 20 11.831 1.797 0.728 0.358 0.842 0.526 CB 1.210 G: 10 8.607 1.960 0.612 0.379 0.778 0.667 CA 1.328 10 residues pruned to eliminate duplicates H: 20 20.346 2.016 1.086 0.455 0.947 0.684 CB 1.227 20 residues pruned to eliminate duplicates I: 9 14.371 1.840 1.275 0.536 0.875 0.375 CB 1.340 J: 8 13.498 2.042 1.276 0.488 0.714 0.571 CB 1.555 6 residues pruned to eliminate duplicates K: 13 10.020 1.923 0.543 0.402 0.833 0.500 CB 1.297 13 residues pruned to eliminate duplicates L: 24 20.140 1.853 0.799 0.525 0.957 0.565 CA 1.285 M: 8 9.156 1.922 0.515 0.577 1.000 0.714 CB 1.104 N: 15 9.267 1.599 1.024 0.432 0.929 0.643 CB 0.884 9 residues pruned to eliminate duplicates O: 13 10.801 1.737 0.428 0.584 0.917 0.583 CA 1.264 8 residues pruned to eliminate duplicates P: 10 9.861 1.734 0.477 0.687 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Q: 9 7.155 1.739 1.186 0.431 0.750 0.500 CA 0.953 9 residues pruned to eliminate duplicates R: 8 6.418 1.741 1.324 0.462 0.857 0.714 CB 0.727 S: 11 13.054 1.827 1.048 0.657 0.900 0.700 CB 1.059 T: 10 9.326 1.895 0.439 0.421 0.889 0.667 CA 1.392 10 residues pruned to eliminate duplicates U: 9 19.143 1.965 1.055 0.798 1.000 0.875 CB 1.291 V: 14 14.132 1.833 1.016 0.429 1.000 0.846 CB 1.141 7 residues pruned to eliminate duplicates W: 11 14.971 1.785 1.033 0.662 0.900 0.700 CB 1.248 11 residues pruned to eliminate duplicates X: 20 20.981 2.030 1.046 0.553 0.947 0.842 CB 1.161 20 residues pruned to eliminate duplicates Y: 6 9.777 1.893 1.523 0.590 0.800 0.600 CB 1.050 7 residues pruned to eliminate duplicates Z: 8 10.334 1.924 1.119 0.541 0.714 0.429 CB 1.289 8 residues pruned to eliminate duplicates Z: 7 3.731 1.641 0.520 0.547 0.833 0.833 CB 0.700 Z: 15 9.585 1.694 0.450 0.607 0.857 0.643 CB 1.098 13 residues pruned to eliminate duplicates Z: 8 11.923 2.011 0.888 0.527 1.000 1.000 CB 1.156 Z: 17 13.653 1.772 0.955 0.449 0.812 0.500 CA 1.278 16 residues pruned to eliminate duplicates Z: 20 16.471 1.874 0.990 0.542 0.895 0.737 CB 1.087 23 residues pruned to eliminate duplicates Z: 9 10.981 1.830 0.815 0.554 0.875 0.625 CB 1.267 Z: 11 12.004 1.904 0.703 0.575 1.000 0.800 CB 1.089 18 residues pruned to eliminate duplicates Z: 10 6.835 1.735 0.552 0.421 0.778 0.444 CB 1.181 10 residues pruned to eliminate duplicates Z: 32 15.540 1.769 0.843 0.435 0.903 0.581 CB 1.014 30 residues pruned to eliminate duplicates Z: 10 8.796 2.064 0.860 0.416 0.778 0.778 CB 1.072 7 residues pruned to eliminate duplicates Z: 13 6.390 1.567 0.335 0.560 0.833 0.583 CB 0.999 Z: 22 17.822 1.949 1.049 0.503 0.905 0.667 CB 1.073 22 residues pruned to eliminate duplicates Z: 7 2.432 1.567 0.106 0.456 0.667 0.500 CB 0.899 Z: 6 13.376 1.975 1.268 0.694 0.800 0.800 CB 1.398 6 residues pruned to eliminate duplicates Z: 35 17.620 1.808 0.694 0.410 0.912 0.676 CB 1.190 32 residues pruned to eliminate duplicates Z: 19 14.137 1.937 1.206 0.573 0.944 0.833 CB 0.770 7 residues pruned to eliminate duplicates Z: 12 12.355 1.877 0.693 0.587 0.909 0.727 CA 1.186 10 residues pruned to eliminate duplicates Z: 19 13.531 1.829 0.705 0.456 0.944 0.611 CB 1.132 17 residues pruned to eliminate duplicates Z: 21 12.388 1.876 0.767 0.424 0.900 0.700 CB 1.005 21 residues pruned to eliminate duplicates Z: 21 10.126 1.787 0.633 0.341 0.950 0.600 CB 0.971 Z: 9 11.670 1.781 1.218 0.512 0.875 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 20 11.905 1.831 0.682 0.435 0.947 0.526 CB 1.002 20 residues pruned to eliminate duplicates Z: 26 15.586 1.915 0.724 0.395 0.880 0.480 CB 1.199 26 residues pruned to eliminate duplicates Z: 11 12.202 1.953 0.725 0.501 0.900 0.700 CA 1.271 12 residues pruned to eliminate duplicates Z: 12 8.278 1.764 0.715 0.386 0.818 0.545 CB 1.138 12 residues pruned to eliminate duplicates Z: 16 11.227 1.782 0.564 0.471 0.933 0.533 CB 1.148 16 residues pruned to eliminate duplicates Z: 15 10.000 1.764 0.600 0.475 0.857 0.643 CB 1.133 10 residues pruned to eliminate duplicates Z: 27 12.676 1.776 0.835 0.360 0.885 0.500 CB 1.003 11 residues pruned to eliminate duplicates Z: 10 9.592 1.704 0.419 0.608 0.889 0.667 CB 1.342 10 residues pruned to eliminate duplicates Z: 20 9.741 1.688 0.674 0.495 0.842 0.632 CB 0.944 Z: 13 15.931 1.939 0.713 0.608 0.917 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 13 9.482 1.661 0.915 0.552 0.833 0.667 CA 0.981 13 residues pruned to eliminate duplicates Z: 7 5.581 1.921 0.534 0.538 0.667 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 23 17.397 1.943 0.958 0.496 0.909 0.636 CB 1.076 23 residues pruned to eliminate duplicates Z: 12 8.062 1.814 0.497 0.415 0.818 0.545 CA 1.196 12 residues pruned to eliminate duplicates Z: 8 3.784 1.682 0.229 0.332 0.857 0.714 CB 0.970 Z: 9 7.519 1.947 0.359 0.407 0.875 0.625 CA 1.266 9 residues pruned to eliminate duplicates Z: 13 6.948 1.907 0.983 0.302 0.667 0.500 CB 0.992 13 residues pruned to eliminate duplicates Z: 12 9.517 1.857 0.502 0.544 0.909 0.818 CA 1.083 12 residues pruned to eliminate duplicates Z: 30 14.763 1.834 0.943 0.489 0.897 0.724 CB 0.868 31 residues pruned to eliminate duplicates Z: 18 13.406 1.880 0.721 0.554 0.765 0.647 CB 1.246 18 residues pruned to eliminate duplicates Z: 24 15.046 1.915 0.590 0.532 0.913 0.652 CB 1.093 24 residues pruned to eliminate duplicates Z: 20 20.375 2.034 1.133 0.542 0.947 0.789 CB 1.092 19 residues pruned to eliminate duplicates Z: 16 8.929 1.747 0.729 0.365 0.733 0.533 CB 1.203 16 residues pruned to eliminate duplicates Z: 18 8.414 1.744 0.815 0.407 0.765 0.588 CB 0.930 7 residues pruned to eliminate duplicates Z: 7 6.592 1.722 0.123 0.652 1.000 0.833 CB 1.208 Z: 20 10.888 1.873 0.766 0.535 0.842 0.632 CB 0.866 20 residues pruned to eliminate duplicates Z: 25 15.633 1.810 0.814 0.420 0.875 0.583 CB 1.208 24 residues pruned to eliminate duplicates Z: 31 10.533 1.772 0.596 0.432 0.767 0.633 CB 0.951 31 residues pruned to eliminate duplicates Z: 13 12.718 1.812 0.665 0.527 0.917 0.500 CA 1.293 13 residues pruned to eliminate duplicates Z: 19 9.111 1.782 0.319 0.464 0.944 0.611 CB 1.004 19 residues pruned to eliminate duplicates Z: 14 6.314 1.597 0.535 0.465 0.769 0.538 CB 0.962 5 residues pruned to eliminate duplicates Z: 6 2.788 1.547 0.239 0.538 0.800 0.600 CB 0.784 6 residues pruned to eliminate duplicates Z: 24 12.151 1.720 0.641 0.488 0.870 0.435 CB 1.044 20 residues pruned to eliminate duplicates Z: 13 10.679 1.928 0.645 0.490 0.833 0.417 CA 1.178 Z: 6 11.076 1.961 0.700 0.730 0.800 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 13 12.666 1.888 0.998 0.356 0.917 0.667 CB 1.235 13 residues pruned to eliminate duplicates Z: 7 8.759 1.758 0.886 0.665 0.833 0.667 CB 1.110 Z: 20 12.138 1.667 0.622 0.531 1.000 0.579 CB 1.000 11 residues pruned to eliminate duplicates Z: 22 10.285 1.842 0.779 0.275 0.762 0.476 CB 1.160 30 residues pruned to eliminate duplicates Z: 17 13.511 1.912 0.743 0.416 0.938 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 8 5.711 1.653 0.320 0.381 0.857 0.714 CA 1.310 8 residues pruned to eliminate duplicates Z: 14 9.492 1.522 0.822 0.555 0.923 0.615 CB 0.975 15 residues pruned to eliminate duplicates Z: 15 17.371 1.971 1.017 0.602 0.929 0.786 CB 1.142 11 residues pruned to eliminate duplicates Z: 7 5.070 1.488 0.820 0.576 0.667 0.667 CA 1.066 Z: 13 10.326 1.757 0.842 0.453 0.917 0.667 CB 1.054 11 residues pruned to eliminate duplicates Z: 15 8.071 1.860 0.389 0.327 0.929 0.714 CB 1.087 20 residues pruned to eliminate duplicates Z: 11 3.975 1.773 0.480 0.295 0.700 0.600 CB 0.861 18 residues pruned to eliminate duplicates Z: 11 8.757 1.743 0.727 0.524 0.900 0.800 CA 0.998 11 residues pruned to eliminate duplicates Z: 27 15.625 1.866 0.615 0.450 0.923 0.654 CB 1.160 27 residues pruned to eliminate duplicates Z: 9 8.243 1.771 0.746 0.502 1.000 0.625 CB 0.940 9 residues pruned to eliminate duplicates Z: 16 6.902 1.778 0.225 0.393 0.867 0.533 CB 1.058 16 residues pruned to eliminate duplicates Z: 9 5.021 1.625 0.528 0.339 0.875 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 21 14.774 1.940 0.968 0.523 0.900 0.650 CB 0.940 21 residues pruned to eliminate duplicates Z: 7 10.699 1.650 0.956 0.561 1.000 0.833 CB 1.277 Z: 11 5.042 1.574 0.691 0.348 0.800 0.500 CB 0.883 11 residues pruned to eliminate duplicates Z: 9 7.361 1.656 0.938 0.354 1.000 0.750 CA 0.950 9 residues pruned to eliminate duplicates Z: 18 10.010 1.825 0.661 0.484 0.706 0.588 CB 1.153 18 residues pruned to eliminate duplicates Z: 16 11.859 1.814 0.513 0.394 0.867 0.533 CB 1.440 16 residues pruned to eliminate duplicates Z: 12 9.566 1.864 0.469 0.568 0.818 0.545 CB 1.206 12 residues pruned to eliminate duplicates Z: 14 10.943 1.823 0.476 0.450 0.846 0.615 CB 1.404 16 residues pruned to eliminate duplicates Z: 18 12.684 1.877 1.172 0.539 0.882 0.824 CB 0.823 18 residues pruned to eliminate duplicates Z: 12 7.502 1.463 0.480 0.488 0.909 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 8 9.713 1.575 1.115 0.508 1.000 0.429 N 1.093 8 residues pruned to eliminate duplicates Z: 8 5.002 1.690 0.565 0.591 0.714 0.571 CA 0.918 8 residues pruned to eliminate duplicates Z: 8 7.868 1.740 0.397 0.410 1.000 0.714 CA 1.345 8 residues pruned to eliminate duplicates Z: 26 15.500 1.925 0.674 0.471 0.960 0.480 CB 1.032 26 residues pruned to eliminate duplicates Z: 24 6.878 1.631 0.438 0.480 0.913 0.565 CB 0.684 20 residues pruned to eliminate duplicates Z: 23 16.843 1.797 0.917 0.422 0.864 0.727 CB 1.309 24 residues pruned to eliminate duplicates Z: 17 15.807 1.784 1.329 0.388 0.875 0.562 CB 1.224 19 residues pruned to eliminate duplicates Z: 12 12.954 1.833 1.092 0.654 0.909 0.818 CB 0.971 12 residues pruned to eliminate duplicates Z: 15 10.491 1.819 0.567 0.434 0.857 0.571 CB 1.229 33 residues pruned to eliminate duplicates Z: 10 4.833 1.541 0.339 0.540 1.000 0.667 CB 0.751 10 residues pruned to eliminate duplicates Z: 12 5.691 1.651 0.482 0.523 0.818 0.545 CB 0.838 Z: 6 8.322 1.903 0.549 0.667 0.800 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 23 7.525 1.785 0.368 0.339 0.864 0.636 CB 0.907 23 residues pruned to eliminate duplicates Z: 16 7.860 1.727 0.468 0.395 0.933 0.600 CB 0.958 16 residues pruned to eliminate duplicates Z: 13 15.688 1.826 0.876 0.629 1.000 0.667 CB 1.171 13 residues pruned to eliminate duplicates Z: 7 3.370 1.485 0.525 0.492 0.667 0.667 N 0.919 7 residues pruned to eliminate duplicates Z: 11 6.908 1.715 0.493 0.264 0.900 0.500 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 5.551 1.700 0.564 0.545 1.000 0.800 CA 0.893 6 residues pruned to eliminate duplicates Z: 19 10.659 1.872 0.729 0.539 0.944 0.778 CB 0.791 20 residues pruned to eliminate duplicates Z: 8 3.963 1.622 0.411 0.214 0.857 0.429 CA 1.069 8 residues pruned to eliminate duplicates Z: 22 11.188 1.646 0.596 0.516 0.905 0.619 CB 1.011 22 residues pruned to eliminate duplicates Z: 15 9.356 1.740 0.662 0.424 0.929 0.500 CB 1.008 17 residues pruned to eliminate duplicates Z: 24 17.367 1.858 0.553 0.524 0.913 0.609 CB 1.342 23 residues pruned to eliminate duplicates Z: 7 2.129 1.435 0.366 0.305 0.667 0.500 CA 0.827 7 residues pruned to eliminate duplicates Z: 19 10.797 1.843 0.553 0.372 0.833 0.611 CA 1.224 19 residues pruned to eliminate duplicates Z: 10 13.227 1.903 1.092 0.563 0.889 0.667 CB 1.172 11 residues pruned to eliminate duplicates Z: 14 9.115 1.828 0.495 0.442 0.846 0.692 CB 1.160 11 residues pruned to eliminate duplicates Z: 18 6.711 1.602 0.736 0.410 0.706 0.529 CB 0.911 18 residues pruned to eliminate duplicates Z: 7 6.213 1.855 0.378 0.577 0.833 0.833 CB 1.105 7 residues pruned to eliminate duplicates Z: 16 6.529 1.659 0.460 0.425 0.733 0.533 CB 1.026 16 residues pruned to eliminate duplicates Z: 14 9.252 1.631 0.883 0.470 0.769 0.615 CB 1.119 14 residues pruned to eliminate duplicates Z: 13 3.635 1.502 0.383 0.169 0.750 0.250 CB 1.006 13 residues pruned to eliminate duplicates Z: 9 3.586 1.495 0.660 0.389 0.625 0.500 CA 0.920 6 residues pruned to eliminate duplicates Z: 33 14.149 1.755 0.683 0.500 0.844 0.500 CB 1.003 27 residues pruned to eliminate duplicates Z: 9 6.578 1.671 0.111 0.611 1.000 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 12 6.351 1.806 0.477 0.570 0.909 0.727 CB 0.738 12 residues pruned to eliminate duplicates Z: 10 10.124 1.848 0.848 0.410 0.889 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 12 5.689 1.589 0.606 0.363 0.818 0.545 CB 0.952 12 residues pruned to eliminate duplicates Z: 28 10.904 1.690 0.668 0.389 0.815 0.407 CB 1.027 28 residues pruned to eliminate duplicates Z: 23 12.806 1.703 0.742 0.475 0.909 0.636 CB 1.038 23 residues pruned to eliminate duplicates Z: 21 22.589 2.026 1.250 0.591 0.950 0.850 CB 1.069 21 residues pruned to eliminate duplicates Z: 24 17.842 1.888 0.710 0.472 0.913 0.696 CB 1.299 24 residues pruned to eliminate duplicates Z: 10 6.459 1.644 0.746 0.648 0.889 0.778 CB 0.735 10 residues pruned to eliminate duplicates Z: 11 10.165 1.741 0.773 0.353 1.000 0.600 CB 1.221 9 residues pruned to eliminate duplicates Z: 23 15.378 1.855 0.735 0.467 0.818 0.636 CB 1.287 23 residues pruned to eliminate duplicates Z: 6 10.238 1.912 1.473 0.660 0.800 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 17 9.963 1.807 0.588 0.401 0.938 0.625 CB 1.028 17 residues pruned to eliminate duplicates Z: 8 6.151 1.728 0.289 0.649 0.857 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 14 7.495 1.720 0.606 0.383 0.846 0.615 CB 1.007 14 residues pruned to eliminate duplicates Z: 20 19.874 1.974 1.172 0.528 0.947 0.789 CB 1.092 20 residues pruned to eliminate duplicates Z: 10 8.430 1.707 0.587 0.622 1.000 0.778 CB 0.924 10 residues pruned to eliminate duplicates 6 1.926 1.058 0.585 0.795 1.000 0.800 CB 0.397 ? Z: 13 6.950 1.580 0.772 0.408 0.917 0.833 CB 0.861 16 residues pruned to eliminate duplicates Z: 8 5.963 1.706 0.354 0.594 0.857 0.714 CB 1.040 8 residues pruned to eliminate duplicates Z: 10 7.555 1.838 0.390 0.425 1.000 0.556 CA 1.066 10 residues pruned to eliminate duplicates Z: 7 4.335 1.549 0.467 0.395 1.000 0.667 N 0.870 Z: 6 2.892 1.638 0.048 0.464 0.800 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 19 11.883 1.791 0.839 0.500 0.944 0.611 CB 0.901 19 residues pruned to eliminate duplicates Z: 11 5.858 1.523 0.616 0.386 0.700 0.600 CB 1.214 Z: 13 5.050 1.716 0.641 0.244 0.750 0.417 CB 0.928 13 residues pruned to eliminate duplicates Z: 6 5.102 1.525 0.624 0.629 1.000 0.800 CB 0.816 Z: 13 3.934 1.509 0.370 0.228 0.750 0.333 CA 1.006 11 residues pruned to eliminate duplicates Z: 14 6.562 1.570 0.666 0.400 0.846 0.538 CB 0.914 14 residues pruned to eliminate duplicates Z: 9 5.449 1.821 0.698 0.292 1.000 0.625 CB 0.786 9 residues pruned to eliminate duplicates Z: 24 15.905 1.914 0.526 0.523 0.913 0.652 CB 1.216 25 residues pruned to eliminate duplicates Z: 10 3.398 1.491 0.425 0.318 0.778 0.667 CB 0.838 10 residues pruned to eliminate duplicates Z: 6 3.474 1.809 0.071 0.298 0.800 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 9 7.247 1.537 0.783 0.444 1.000 0.750 CA 0.990 8 residues pruned to eliminate duplicates Z: 16 7.029 1.867 0.165 0.453 0.933 0.667 CB 0.939 41 residues pruned to eliminate duplicates Z: 19 13.197 1.820 0.975 0.561 0.889 0.778 CB 0.917 19 residues pruned to eliminate duplicates Z: 20 10.701 1.695 0.814 0.494 0.789 0.632 CB 1.018 11 residues pruned to eliminate duplicates Z: 8 4.148 1.467 0.274 0.559 0.857 0.429 CB 0.924 Z: 12 26.860 2.007 1.117 0.780 1.000 0.909 CB 1.489 12 residues pruned to eliminate duplicates Z: 16 8.085 1.728 0.559 0.493 0.800 0.667 CB 0.976 16 residues pruned to eliminate duplicates Z: 8 6.170 1.639 0.746 0.575 0.857 0.714 CB 0.885 8 residues pruned to eliminate duplicates Z: 15 16.302 1.781 1.039 0.658 0.929 0.786 CB 1.115 20 residues pruned to eliminate duplicates Z: 9 8.147 1.780 0.378 0.605 1.000 0.750 CB 1.063 9 residues pruned to eliminate duplicates Z: 12 3.350 1.340 0.362 0.309 0.727 0.364 CB 0.941 Z: 15 11.456 1.713 0.549 0.528 0.929 0.643 CB 1.209 16 residues pruned to eliminate duplicates Z: 13 11.234 1.903 0.632 0.525 0.917 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 12 16.945 1.953 0.924 0.687 0.909 0.818 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 2.485 1.423 -0.006 0.345 0.833 0.667 O 1.018 Z: 39 13.629 1.838 0.696 0.415 0.816 0.553 CB 0.951 51 residues pruned to eliminate duplicates Z: 21 8.503 1.734 0.891 0.480 0.900 0.650 CB 0.658 21 residues pruned to eliminate duplicates Z: 8 2.868 1.481 -0.140 0.402 0.857 0.571 N 1.100 Z: 14 5.475 1.609 0.184 0.403 0.923 0.615 CB 0.957 14 residues pruned to eliminate duplicates Z: 10 5.276 1.758 0.189 0.384 0.778 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 19 11.424 1.930 0.688 0.297 0.889 0.611 CB 1.166 14 residues pruned to eliminate duplicates Z: 10 5.848 1.571 0.463 0.513 0.889 0.667 CB 0.942 10 residues pruned to eliminate duplicates Z: 9 5.997 1.418 0.725 0.615 1.000 0.875 CB 0.777 8 residues pruned to eliminate duplicates Z: 7 2.508 1.655 -0.271 0.451 0.833 0.500 CA 1.072 7 residues pruned to eliminate duplicates Z: 21 13.980 1.733 0.714 0.572 0.900 0.800 CB 1.091 22 residues pruned to eliminate duplicates Z: 11 5.659 1.597 0.477 0.274 0.800 0.500 C 1.225 11 residues pruned to eliminate duplicates Z: 21 10.706 1.866 0.940 0.498 0.900 0.750 CB 0.736 21 residues pruned to eliminate duplicates Z: 6 6.023 1.773 0.454 0.489 1.000 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 24 11.404 1.785 0.731 0.357 0.913 0.652 CB 0.983 22 residues pruned to eliminate duplicates Z: 6 9.127 1.952 1.160 0.445 0.800 0.600 CA 1.280 Z: 20 10.606 1.779 0.748 0.400 0.842 0.632 CB 1.033 20 residues pruned to eliminate duplicates Z: 14 10.298 1.782 0.661 0.324 0.923 0.615 CA 1.269 14 residues pruned to eliminate duplicates Z: 29 11.572 1.728 0.553 0.401 0.929 0.607 CB 0.974 26 residues pruned to eliminate duplicates Z: 6 3.958 1.465 0.523 0.308 0.800 0.400 C 1.228 Z: 9 4.405 1.643 0.242 0.446 0.875 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 16 6.686 1.782 0.295 0.368 0.933 0.533 CB 0.924 13 residues pruned to eliminate duplicates Z: 14 4.942 1.349 0.603 0.417 1.000 0.615 CB 0.691 14 residues pruned to eliminate duplicates Z: 11 6.280 1.660 0.427 0.290 0.800 0.700 CB 1.326 11 residues pruned to eliminate duplicates 7 1.510 1.390 0.106 0.364 0.667 0.333 CB 0.696 ? Z: 9 21.901 1.994 1.061 0.804 1.000 0.875 CA 1.445 8 residues pruned to eliminate duplicates Z: 7 9.454 1.756 0.555 0.775 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 9 4.924 1.794 0.890 0.379 0.875 0.625 CB 0.668 9 residues pruned to eliminate duplicates Z: 8 5.369 1.533 0.747 0.442 1.000 0.429 CB 0.805 Z: 7 4.679 1.505 0.488 0.544 0.833 0.500 CB 0.981 7 residues pruned to eliminate duplicates Z: 8 5.018 1.293 0.909 0.491 1.000 0.571 CB 0.776 8 residues pruned to eliminate duplicates Z: 10 4.058 1.655 0.645 0.310 0.556 0.333 CA 1.104 10 residues pruned to eliminate duplicates Z: 8 3.343 1.412 0.443 0.419 0.857 0.429 CA 0.787 Z: 12 13.050 1.834 0.936 0.549 0.909 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 9 12.094 1.828 0.495 0.719 1.000 1.000 CA 1.283 9 residues pruned to eliminate duplicates Z: 9 4.018 1.761 0.092 0.485 0.750 0.625 CA 1.000 9 residues pruned to eliminate duplicates Z: 6 3.147 1.585 -0.043 0.526 0.800 0.400 O 1.129 7 residues pruned to eliminate duplicates Z: 7 4.057 1.482 0.655 0.342 0.833 0.667 CA 0.963 44 residues pruned to eliminate duplicates Z: 14 6.013 1.788 0.450 0.323 0.769 0.615 CB 1.016 14 residues pruned to eliminate duplicates Z: 6 8.056 1.575 0.631 0.574 1.000 0.600 CA 1.306 6 residues pruned to eliminate duplicates Z: 11 19.878 1.895 1.041 0.708 1.000 0.900 CB 1.346 Z: 6 5.096 1.494 0.750 0.516 1.000 1.000 CB 0.858 Z: 16 9.766 1.816 0.443 0.530 0.933 0.600 CB 1.001 16 residues pruned to eliminate duplicates Z: 18 13.390 1.937 0.850 0.549 1.000 0.588 CB 0.864 18 residues pruned to eliminate duplicates Z: 7 4.281 1.358 0.765 0.396 1.000 0.667 CB 0.814 7 residues pruned to eliminate duplicates Z: 14 5.248 1.554 0.608 0.264 0.846 0.538 CB 0.902 14 residues pruned to eliminate duplicates Z: 8 11.128 1.935 0.560 0.601 1.000 0.857 CB 1.265 8 residues pruned to eliminate duplicates Z: 9 14.535 1.880 0.764 0.764 1.000 0.875 CB 1.226 9 residues pruned to eliminate duplicates Z: 12 11.250 1.701 0.553 0.632 1.000 0.727 CA 1.134 12 residues pruned to eliminate duplicates Z: 17 7.003 1.560 0.364 0.399 0.938 0.625 CB 0.977 17 residues pruned to eliminate duplicates Z: 7 2.533 1.574 -0.120 0.556 1.000 0.500 CB 0.708 5 residues pruned to eliminate duplicates Z: 8 7.317 1.840 0.362 0.472 0.857 0.857 CA 1.326 8 residues pruned to eliminate duplicates Z: 19 8.655 1.593 0.708 0.466 0.889 0.500 CB 0.873 19 residues pruned to eliminate duplicates Z: 22 5.463 1.579 0.579 0.360 0.714 0.667 CB 0.779 22 residues pruned to eliminate duplicates Z: 18 11.779 1.842 0.651 0.460 1.000 0.529 CB 0.979 18 residues pruned to eliminate duplicates Z: 6 3.800 1.451 0.638 0.473 1.000 0.800 C 0.734 6 residues pruned to eliminate duplicates Z: 19 10.096 1.883 0.367 0.342 0.889 0.611 CB 1.236 10 residues pruned to eliminate duplicates Z: 6 3.349 1.401 1.285 0.418 0.800 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 6 3.651 1.341 0.785 0.663 1.000 0.800 CA 0.586 6 residues pruned to eliminate duplicates Z: 19 10.912 1.758 0.624 0.494 0.778 0.556 CB 1.165 19 residues pruned to eliminate duplicates Z: 13 9.580 1.784 0.543 0.484 0.833 0.667 CB 1.225 13 residues pruned to eliminate duplicates Z: 20 13.449 1.892 0.630 0.518 0.947 0.737 CB 1.037 20 residues pruned to eliminate duplicates Z: 14 7.769 1.639 0.523 0.555 1.000 0.769 CB 0.818 Z: 9 3.463 1.812 0.236 0.437 0.875 0.750 CB 0.666 9 residues pruned to eliminate duplicates Z: 13 17.511 1.842 1.150 0.714 0.833 0.833 CA 1.262 13 residues pruned to eliminate duplicates Z: 10 6.383 1.802 0.614 0.414 0.889 0.667 CB 0.900 10 residues pruned to eliminate duplicates Z: 8 6.015 1.761 0.523 0.488 0.714 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 3.998 1.810 0.012 0.411 0.800 0.800 CA 1.340 6 residues pruned to eliminate duplicates Z: 7 9.449 1.694 0.632 0.737 1.000 0.833 CA 1.127 7 residues pruned to eliminate duplicates Z: 8 7.331 1.836 1.159 0.483 0.714 0.714 CB 0.995 10 residues pruned to eliminate duplicates Z: 7 7.240 1.792 0.478 0.750 1.000 1.000 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 3.448 1.953 0.194 0.322 0.833 0.333 CB 0.882 7 residues pruned to eliminate duplicates Z: 6 4.293 1.584 0.362 0.640 1.000 0.600 CB 0.780 Z: 9 2.997 1.550 0.036 0.375 1.000 0.625 CB 0.754 6 1.158 1.590 -0.116 0.342 0.800 0.400 CB 0.547 ? 315 residues left after pruning, divided into chains as follows: A: 34 B: 15 C: 6 D: 28 E: 25 F: 69 G: 11 H: 23 I: 26 J: 45 K: 21 L: 12 CC for partial structure against native data = 36.98 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.279, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.326, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.394, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.403, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.412, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.418, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.424, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.428, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.432, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.435, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2749 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 15.275 1.945 0.584 0.492 0.952 0.762 CB 1.146 B: 50 17.313 1.885 0.589 0.410 0.939 0.673 CB 0.967 22 residues pruned to eliminate duplicates C: 28 17.873 1.857 0.760 0.445 0.889 0.556 CA 1.254 D: 16 12.963 2.129 0.644 0.333 0.867 0.533 CA 1.324 E: 20 16.133 1.973 0.630 0.487 0.947 0.684 CB 1.231 20 residues pruned to eliminate duplicates F: 16 11.859 1.975 0.693 0.480 0.867 0.800 CB 1.078 G: 25 17.157 1.960 0.625 0.384 0.917 0.667 CB 1.358 16 residues pruned to eliminate duplicates H: 16 12.634 1.911 0.490 0.523 0.800 0.733 CA 1.400 I: 13 12.013 1.967 0.892 0.329 0.833 0.583 CA 1.349 J: 6 2.134 1.777 0.848 0.460 0.600 0.400 CB 0.505 K: 10 6.238 1.884 0.565 0.226 0.667 0.444 CA 1.457 6 residues pruned to eliminate duplicates L: 17 17.672 2.068 1.142 0.567 0.938 0.812 CB 0.998 M: 12 8.779 1.858 0.584 0.358 0.909 0.545 CA 1.153 12 residues pruned to eliminate duplicates N: 10 6.678 1.850 0.631 0.400 0.778 0.556 CB 1.054 7 residues pruned to eliminate duplicates O: 8 7.770 2.066 0.504 0.375 0.714 0.571 CA 1.512 8 residues pruned to eliminate duplicates P: 24 14.010 1.854 0.561 0.464 0.913 0.696 CB 1.147 24 residues pruned to eliminate duplicates Q: 14 8.699 1.857 0.387 0.466 0.923 0.692 CB 1.050 R: 19 16.793 2.066 0.687 0.459 0.944 0.722 CB 1.253 34 residues pruned to eliminate duplicates S: 22 20.152 1.988 0.959 0.527 0.952 0.762 CB 1.154 18 residues pruned to eliminate duplicates T: 12 15.437 1.765 0.994 0.659 1.000 0.818 CB 1.141 U: 15 16.577 1.987 0.851 0.435 0.857 0.643 CB 1.504 17 residues pruned to eliminate duplicates V: 7 8.135 1.902 1.172 0.547 0.667 0.667 CB 1.152 W: 9 5.442 1.789 0.470 0.316 0.750 0.500 CB 1.195 6 residues pruned to eliminate duplicates X: 14 10.764 1.885 0.936 0.364 0.769 0.692 CB 1.231 13 residues pruned to eliminate duplicates Y: 21 16.129 1.946 0.844 0.450 0.900 0.600 CB 1.176 21 residues pruned to eliminate duplicates Z: 7 6.644 1.926 0.306 0.578 0.833 0.833 CB 1.201 Z: 13 9.219 1.862 0.398 0.414 0.833 0.583 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 13.733 1.875 0.618 0.599 1.000 0.750 CB 1.189 Z: 18 12.045 1.963 0.487 0.380 0.882 0.706 CA 1.289 18 residues pruned to eliminate duplicates Z: 14 9.965 1.735 0.786 0.529 0.769 0.692 CB 1.128 14 residues pruned to eliminate duplicates Z: 7 9.780 1.784 0.527 0.649 0.833 0.833 CB 1.530 6 residues pruned to eliminate duplicates Z: 7 5.392 1.839 0.674 0.703 1.000 0.833 CB 0.595 Z: 11 10.860 1.814 0.522 0.545 0.900 0.800 CB 1.322 14 residues pruned to eliminate duplicates Z: 9 6.727 1.898 0.158 0.525 0.875 0.625 CA 1.206 Z: 22 17.021 1.954 0.790 0.506 0.905 0.762 CB 1.167 22 residues pruned to eliminate duplicates Z: 9 15.466 1.910 1.079 0.839 1.000 1.000 CB 1.029 Z: 22 16.016 1.993 0.876 0.532 0.905 0.667 CB 1.001 22 residues pruned to eliminate duplicates Z: 7 8.998 1.939 0.973 0.548 0.833 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 26 12.508 1.869 0.512 0.362 0.760 0.480 CB 1.352 26 residues pruned to eliminate duplicates Z: 33 16.678 1.890 0.627 0.426 0.875 0.438 CB 1.183 33 residues pruned to eliminate duplicates Z: 13 13.006 1.828 0.595 0.555 0.917 0.750 CA 1.331 13 residues pruned to eliminate duplicates Z: 11 7.198 1.706 0.500 0.535 0.900 0.400 CA 0.955 11 residues pruned to eliminate duplicates Z: 13 13.257 1.876 0.598 0.605 0.917 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 6.326 2.000 0.845 0.405 0.714 0.714 CB 1.003 8 residues pruned to eliminate duplicates Z: 10 17.269 1.898 0.762 0.727 1.000 0.778 CB 1.403 9 residues pruned to eliminate duplicates Z: 11 5.762 1.593 0.784 0.487 0.900 0.600 CB 0.722 11 residues pruned to eliminate duplicates Z: 13 11.738 1.838 0.985 0.616 0.750 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 10 11.659 1.823 0.838 0.629 1.000 0.667 CB 1.028 10 residues pruned to eliminate duplicates Z: 9 19.474 1.963 0.763 0.837 1.000 0.750 CA 1.489 9 residues pruned to eliminate duplicates Z: 7 6.147 1.672 0.987 0.496 0.667 0.667 N 1.138 7 residues pruned to eliminate duplicates Z: 11 5.869 1.686 0.339 0.382 0.800 0.700 CB 1.164 10 residues pruned to eliminate duplicates Z: 7 4.610 1.530 0.230 0.736 1.000 0.667 CB 0.809 7 residues pruned to eliminate duplicates Z: 18 8.446 1.808 0.509 0.427 0.882 0.824 CB 0.918 7 residues pruned to eliminate duplicates Z: 17 10.440 1.811 0.523 0.342 0.812 0.500 CB 1.384 17 residues pruned to eliminate duplicates Z: 21 17.278 2.060 0.741 0.505 0.950 0.650 CB 1.128 23 residues pruned to eliminate duplicates Z: 21 17.838 2.071 0.883 0.534 0.900 0.750 CB 1.099 21 residues pruned to eliminate duplicates Z: 17 12.126 1.985 0.746 0.311 0.875 0.688 CA 1.233 17 residues pruned to eliminate duplicates Z: 17 6.631 1.730 0.242 0.460 0.938 0.688 CB 0.858 7 residues pruned to eliminate duplicates Z: 18 13.638 2.055 0.769 0.451 0.941 0.765 CB 1.017 18 residues pruned to eliminate duplicates Z: 13 12.788 1.798 0.657 0.592 1.000 0.667 CA 1.135 13 residues pruned to eliminate duplicates Z: 7 5.831 1.924 0.194 0.343 0.833 0.833 CB 1.475 7 residues pruned to eliminate duplicates Z: 7 8.902 1.955 0.409 0.558 1.000 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 12 5.660 1.393 0.883 0.456 0.818 0.545 CB 0.832 9 residues pruned to eliminate duplicates Z: 40 20.078 1.797 0.542 0.434 0.923 0.615 CB 1.347 32 residues pruned to eliminate duplicates Z: 11 16.839 1.983 0.935 0.625 0.900 0.800 CA 1.370 9 residues pruned to eliminate duplicates Z: 13 14.642 1.806 0.823 0.612 0.917 0.750 CA 1.260 13 residues pruned to eliminate duplicates Z: 10 15.218 1.762 0.985 0.725 1.000 0.889 CA 1.184 10 residues pruned to eliminate duplicates Z: 11 7.193 1.849 0.796 0.281 0.700 0.600 CA 1.253 11 residues pruned to eliminate duplicates Z: 12 12.987 2.001 0.456 0.512 1.000 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 23 18.110 1.968 0.898 0.517 0.909 0.773 CB 1.118 23 residues pruned to eliminate duplicates Z: 19 14.786 2.016 0.577 0.495 0.944 0.722 CB 1.166 19 residues pruned to eliminate duplicates Z: 32 14.154 1.839 0.488 0.443 0.839 0.452 CB 1.174 32 residues pruned to eliminate duplicates Z: 21 16.041 2.014 0.677 0.497 1.000 0.600 CB 1.065 21 residues pruned to eliminate duplicates Z: 16 7.950 1.671 0.043 0.559 0.867 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 15 8.818 1.872 0.493 0.500 0.929 0.643 CB 0.908 15 residues pruned to eliminate duplicates Z: 8 9.737 1.931 0.381 0.590 1.000 0.857 CA 1.265 9 residues pruned to eliminate duplicates Z: 26 12.754 1.875 0.688 0.395 0.880 0.520 CB 1.024 26 residues pruned to eliminate duplicates Z: 10 10.296 1.815 0.822 0.567 0.889 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 20 8.431 1.704 0.255 0.470 0.737 0.474 CB 1.266 16 residues pruned to eliminate duplicates Z: 10 6.705 1.755 0.578 0.493 0.889 0.556 CB 0.914 10 residues pruned to eliminate duplicates Z: 10 8.824 1.982 0.835 0.300 0.778 0.667 CB 1.300 12 residues pruned to eliminate duplicates Z: 11 11.190 1.650 0.769 0.550 0.900 0.700 C 1.283 Z: 16 12.352 1.994 0.715 0.518 0.933 0.667 CB 0.981 16 residues pruned to eliminate duplicates Z: 9 3.612 1.425 0.357 0.395 0.750 0.500 N 0.984 9 residues pruned to eliminate duplicates Z: 10 6.930 1.633 0.375 0.513 0.889 0.667 CB 1.143 Z: 16 10.291 1.618 0.880 0.462 0.933 0.733 CB 0.973 14 residues pruned to eliminate duplicates Z: 8 3.422 1.701 0.477 0.362 0.429 0.429 CB 1.394 8 residues pruned to eliminate duplicates Z: 9 4.159 1.557 0.128 0.395 0.875 0.625 CA 1.070 9 residues pruned to eliminate duplicates Z: 21 13.122 1.965 0.574 0.459 0.900 0.600 CB 1.099 20 residues pruned to eliminate duplicates Z: 21 16.139 2.042 0.669 0.443 0.950 0.550 CB 1.182 21 residues pruned to eliminate duplicates Z: 7 2.630 1.844 0.169 0.306 0.500 0.500 CA 1.235 Z: 6 6.338 1.554 0.442 0.748 1.000 1.000 CB 1.013 Z: 7 9.697 1.718 0.542 0.610 1.000 0.833 CA 1.346 7 residues pruned to eliminate duplicates Z: 20 8.512 1.846 0.467 0.371 0.842 0.526 CB 0.984 17 residues pruned to eliminate duplicates Z: 10 6.164 1.909 0.444 0.698 0.889 0.778 CB 0.700 9 residues pruned to eliminate duplicates Z: 21 14.059 1.974 0.526 0.484 0.950 0.600 CB 1.117 21 residues pruned to eliminate duplicates Z: 24 13.673 1.715 0.582 0.401 0.957 0.609 CB 1.219 25 residues pruned to eliminate duplicates Z: 24 12.931 1.888 0.575 0.281 0.870 0.522 CB 1.335 28 residues pruned to eliminate duplicates Z: 23 15.177 1.792 0.561 0.480 0.955 0.545 CB 1.237 23 residues pruned to eliminate duplicates Z: 9 6.932 1.595 0.723 0.435 1.000 0.500 CB 0.954 Z: 7 11.147 1.915 0.711 0.619 1.000 0.667 CA 1.242 Z: 22 14.895 1.921 0.992 0.520 0.905 0.810 CB 0.921 22 residues pruned to eliminate duplicates Z: 8 4.738 1.667 0.473 0.326 1.000 0.571 CB 0.883 Z: 9 8.729 1.662 0.620 0.517 0.875 0.500 CB 1.289 17 residues pruned to eliminate duplicates Z: 10 8.786 1.784 0.429 0.610 1.000 0.889 CB 1.035 7 residues pruned to eliminate duplicates Z: 23 16.500 1.796 0.785 0.545 0.864 0.682 CB 1.216 23 residues pruned to eliminate duplicates Z: 15 11.393 1.832 0.435 0.493 0.929 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 9 9.495 1.678 0.513 0.714 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 15 13.636 1.970 0.510 0.498 0.857 0.643 CB 1.432 15 residues pruned to eliminate duplicates Z: 23 18.314 1.906 0.654 0.412 0.955 0.636 CA 1.423 24 residues pruned to eliminate duplicates Z: 7 3.963 1.741 0.635 0.533 0.667 0.667 CA 0.825 7 residues pruned to eliminate duplicates Z: 6 2.134 1.529 0.431 0.329 0.600 0.400 CA 0.876 6 residues pruned to eliminate duplicates Z: 8 4.733 1.530 0.193 0.650 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 26 17.784 1.910 0.541 0.495 0.960 0.600 CA 1.265 26 residues pruned to eliminate duplicates Z: 8 14.119 1.911 0.571 0.869 1.000 1.000 CB 1.299 11 residues pruned to eliminate duplicates Z: 19 14.547 1.888 0.647 0.521 0.833 0.611 CB 1.296 26 residues pruned to eliminate duplicates Z: 22 15.747 1.963 0.793 0.520 0.857 0.810 CB 1.117 22 residues pruned to eliminate duplicates Z: 13 5.423 1.809 0.214 0.389 0.750 0.417 CB 1.070 13 residues pruned to eliminate duplicates Z: 12 6.952 1.878 0.657 0.328 0.636 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 13 10.745 1.907 0.678 0.630 0.750 0.667 CB 1.144 13 residues pruned to eliminate duplicates Z: 24 14.882 1.804 0.625 0.462 0.957 0.609 CB 1.151 25 residues pruned to eliminate duplicates Z: 20 12.661 1.909 0.608 0.540 0.947 0.737 CB 0.961 20 residues pruned to eliminate duplicates Z: 10 6.388 1.672 0.319 0.483 0.778 0.667 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 5.814 1.790 0.377 0.328 0.833 0.667 CA 1.396 7 residues pruned to eliminate duplicates Z: 12 8.591 1.711 0.544 0.606 0.909 0.818 CB 0.976 12 residues pruned to eliminate duplicates Z: 12 10.050 1.821 0.590 0.440 1.000 0.545 CA 1.113 11 residues pruned to eliminate duplicates Z: 21 12.911 1.927 0.606 0.492 0.850 0.800 CB 1.106 21 residues pruned to eliminate duplicates Z: 20 11.348 1.954 0.937 0.466 0.789 0.579 CB 0.902 20 residues pruned to eliminate duplicates Z: 25 23.710 1.947 0.787 0.590 0.917 0.708 CB 1.392 27 residues pruned to eliminate duplicates Z: 8 7.055 2.051 0.418 0.478 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 23 12.305 1.704 0.770 0.358 0.864 0.545 CB 1.175 23 residues pruned to eliminate duplicates Z: 12 10.067 1.740 0.553 0.439 1.000 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 11 7.658 1.709 0.347 0.604 0.900 0.800 CB 1.059 11 residues pruned to eliminate duplicates Z: 25 15.632 1.923 0.580 0.529 0.917 0.625 CB 1.112 11 residues pruned to eliminate duplicates Z: 15 7.650 1.930 0.321 0.319 0.786 0.429 CB 1.246 15 residues pruned to eliminate duplicates Z: 13 8.537 1.713 0.620 0.423 0.917 0.583 CB 1.050 13 residues pruned to eliminate duplicates Z: 7 7.979 1.670 0.585 0.737 1.000 1.000 CA 0.994 7 residues pruned to eliminate duplicates Z: 13 11.601 1.816 0.801 0.518 0.833 0.583 CB 1.208 13 residues pruned to eliminate duplicates Z: 6 3.994 1.423 0.188 0.811 0.800 0.400 CA 1.008 Z: 6 3.754 1.532 0.541 0.297 0.800 0.400 CB 1.116 Z: 18 13.849 1.793 0.524 0.537 0.941 0.647 CB 1.259 18 residues pruned to eliminate duplicates Z: 11 9.724 1.760 0.863 0.607 0.900 0.800 CB 0.941 11 residues pruned to eliminate duplicates Z: 13 10.234 1.671 0.858 0.449 0.917 0.833 CA 1.094 13 residues pruned to eliminate duplicates Z: 14 11.993 1.800 0.739 0.447 0.846 0.615 CB 1.327 14 residues pruned to eliminate duplicates Z: 10 11.110 2.090 0.461 0.395 0.889 0.667 CA 1.524 10 residues pruned to eliminate duplicates Z: 20 9.026 1.814 0.447 0.356 0.842 0.632 CB 1.094 20 residues pruned to eliminate duplicates Z: 6 2.009 1.344 0.141 0.303 1.000 0.400 O 0.730 Z: 11 15.857 1.879 0.996 0.723 0.900 0.900 CB 1.214 11 residues pruned to eliminate duplicates Z: 17 7.639 1.691 0.379 0.277 0.938 0.562 CA 1.125 14 residues pruned to eliminate duplicates Z: 12 13.147 1.791 0.948 0.652 0.818 0.818 CA 1.205 12 residues pruned to eliminate duplicates Z: 9 4.476 1.717 0.382 0.311 0.750 0.625 CA 1.097 9 residues pruned to eliminate duplicates Z: 11 7.090 1.542 0.449 0.499 0.900 0.700 CA 1.116 11 residues pruned to eliminate duplicates Z: 13 5.295 1.511 0.438 0.407 0.750 0.583 CB 1.035 13 residues pruned to eliminate duplicates Z: 31 15.099 1.969 0.660 0.330 0.867 0.600 CB 1.172 22 residues pruned to eliminate duplicates Z: 20 7.973 1.812 0.475 0.342 0.842 0.579 CB 0.965 20 residues pruned to eliminate duplicates Z: 15 5.838 1.635 0.451 0.411 0.929 0.571 CB 0.777 13 residues pruned to eliminate duplicates Z: 21 9.636 1.772 0.716 0.461 0.800 0.450 CB 0.922 7 residues pruned to eliminate duplicates Z: 29 17.463 1.785 0.536 0.559 0.893 0.571 CB 1.273 25 residues pruned to eliminate duplicates Z: 17 8.222 1.747 0.368 0.449 0.875 0.562 CB 1.037 16 residues pruned to eliminate duplicates Z: 16 9.509 1.908 0.755 0.407 0.867 0.867 CB 0.933 16 residues pruned to eliminate duplicates Z: 14 12.545 1.891 0.589 0.387 1.000 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 14 8.667 1.751 0.560 0.478 0.846 0.692 CB 1.063 14 residues pruned to eliminate duplicates Z: 10 5.843 1.755 0.256 0.379 0.667 0.556 CB 1.508 10 residues pruned to eliminate duplicates Z: 24 15.334 2.016 0.811 0.424 0.870 0.522 CB 1.090 25 residues pruned to eliminate duplicates Z: 12 7.644 1.752 0.529 0.542 0.818 0.727 CB 1.009 12 residues pruned to eliminate duplicates Z: 18 12.581 1.734 0.833 0.581 0.882 0.706 CB 1.007 22 residues pruned to eliminate duplicates Z: 26 9.559 1.656 0.377 0.468 0.880 0.520 CB 0.984 26 residues pruned to eliminate duplicates Z: 11 9.945 1.680 0.405 0.690 0.900 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 24 12.094 1.850 0.566 0.334 0.783 0.522 CA 1.333 24 residues pruned to eliminate duplicates Z: 37 18.530 1.867 0.640 0.443 0.917 0.611 CB 1.167 41 residues pruned to eliminate duplicates Z: 11 12.732 1.782 0.737 0.612 0.900 0.800 CB 1.300 11 residues pruned to eliminate duplicates 6 1.337 1.607 -0.227 0.324 0.600 0.400 CB 0.973 ? Z: 29 14.490 1.846 0.607 0.436 0.929 0.536 CB 1.062 29 residues pruned to eliminate duplicates Z: 25 17.444 2.033 0.633 0.502 0.958 0.708 CB 1.117 27 residues pruned to eliminate duplicates Z: 25 14.902 1.788 0.773 0.498 0.833 0.583 CB 1.154 25 residues pruned to eliminate duplicates Z: 6 2.419 1.567 0.090 0.490 0.600 0.600 CB 1.066 Z: 16 6.053 1.824 0.402 0.324 0.667 0.533 CB 1.112 10 residues pruned to eliminate duplicates Z: 10 7.133 1.689 0.829 0.658 0.889 0.778 CB 0.748 10 residues pruned to eliminate duplicates Z: 17 13.813 1.984 0.413 0.503 0.938 0.625 CB 1.310 17 residues pruned to eliminate duplicates Z: 18 12.822 1.981 0.585 0.430 0.941 0.647 CA 1.132 17 residues pruned to eliminate duplicates Z: 6 7.566 1.573 0.662 0.830 1.000 1.000 CA 0.973 6 residues pruned to eliminate duplicates Z: 10 2.450 1.481 0.257 0.191 0.889 0.556 CB 0.715 Z: 16 14.506 1.839 0.872 0.579 0.867 0.800 CB 1.163 16 residues pruned to eliminate duplicates Z: 9 14.066 2.022 1.499 0.774 1.000 1.000 CB 0.772 9 residues pruned to eliminate duplicates Z: 19 11.805 1.687 0.878 0.608 0.833 0.667 CB 0.951 19 residues pruned to eliminate duplicates Z: 8 9.146 1.933 0.721 0.750 1.000 0.714 CB 0.831 8 residues pruned to eliminate duplicates Z: 18 15.142 1.922 0.913 0.528 0.941 0.529 CB 1.032 18 residues pruned to eliminate duplicates Z: 9 10.535 1.878 0.465 0.470 1.000 0.625 CA 1.397 8 residues pruned to eliminate duplicates Z: 8 8.383 1.786 0.892 0.597 0.857 0.714 CA 0.997 8 residues pruned to eliminate duplicates Z: 18 17.630 2.025 0.670 0.621 0.941 0.706 CB 1.198 18 residues pruned to eliminate duplicates Z: 9 4.263 1.473 0.211 0.452 0.750 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 11 7.734 1.422 0.555 0.453 1.000 0.500 CA 1.161 11 residues pruned to eliminate duplicates Z: 30 13.596 1.882 0.546 0.405 0.931 0.655 CB 1.030 30 residues pruned to eliminate duplicates Z: 10 6.813 1.799 0.239 0.518 1.000 0.667 CB 1.001 14 residues pruned to eliminate duplicates Z: 15 11.258 1.835 0.608 0.482 0.857 0.500 CA 1.211 15 residues pruned to eliminate duplicates Z: 10 5.754 1.525 0.255 0.445 0.889 0.556 CA 1.193 10 residues pruned to eliminate duplicates Z: 17 15.389 1.960 0.722 0.500 1.000 0.750 CB 1.140 17 residues pruned to eliminate duplicates Z: 6 3.697 1.691 -0.310 0.808 1.000 0.800 CB 1.083 7 residues pruned to eliminate duplicates Z: 7 3.376 1.480 0.696 0.316 0.667 0.500 CB 1.010 Z: 8 7.212 1.894 0.956 0.539 1.000 1.000 CB 0.708 8 residues pruned to eliminate duplicates Z: 15 7.004 1.640 0.434 0.433 0.857 0.643 CB 0.995 15 residues pruned to eliminate duplicates Z: 32 17.449 1.999 0.734 0.409 0.935 0.677 CB 1.063 32 residues pruned to eliminate duplicates Z: 11 19.184 1.968 0.868 0.703 1.000 0.900 CB 1.372 12 residues pruned to eliminate duplicates Z: 16 10.899 1.834 0.480 0.335 0.867 0.467 CB 1.433 16 residues pruned to eliminate duplicates Z: 8 8.904 1.906 0.859 0.487 0.714 0.714 CB 1.348 8 residues pruned to eliminate duplicates Z: 16 9.417 1.785 0.524 0.487 0.800 0.667 CB 1.132 16 residues pruned to eliminate duplicates Z: 14 8.343 1.823 0.126 0.561 1.000 0.615 CB 1.063 14 residues pruned to eliminate duplicates Z: 8 2.731 1.539 -0.005 0.476 0.714 0.571 CB 0.967 Z: 14 12.218 1.933 0.559 0.423 0.846 0.538 CB 1.439 14 residues pruned to eliminate duplicates Z: 25 16.505 1.950 0.527 0.458 0.917 0.708 CB 1.288 25 residues pruned to eliminate duplicates Z: 28 15.191 1.887 0.741 0.432 0.926 0.704 CB 1.031 16 residues pruned to eliminate duplicates Z: 11 6.534 1.857 -0.009 0.462 0.900 0.600 CB 1.296 11 residues pruned to eliminate duplicates Z: 16 7.224 1.795 0.572 0.329 0.667 0.400 CB 1.196 16 residues pruned to eliminate duplicates Z: 11 10.174 1.893 0.711 0.492 0.900 0.800 CB 1.113 12 residues pruned to eliminate duplicates Z: 10 4.244 1.537 0.645 0.362 0.556 0.444 C 1.168 Z: 7 5.614 1.662 -0.102 0.615 1.000 0.667 CB 1.377 Z: 7 4.391 1.659 0.312 0.350 0.833 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 7 4.597 1.654 0.058 0.474 0.833 0.167 CB 1.321 7 residues pruned to eliminate duplicates Z: 14 11.241 1.855 0.665 0.389 0.769 0.538 CA 1.476 14 residues pruned to eliminate duplicates Z: 29 13.572 1.916 0.368 0.478 0.857 0.607 CB 1.168 29 residues pruned to eliminate duplicates Z: 14 12.085 1.923 0.506 0.445 1.000 0.615 CB 1.225 17 residues pruned to eliminate duplicates Z: 13 7.293 1.734 0.486 0.288 0.833 0.500 CA 1.244 13 residues pruned to eliminate duplicates 7 1.743 1.441 -0.004 0.383 0.667 0.667 CA 0.842 ? 6 1.854 1.349 -0.070 0.468 0.800 0.600 CB 0.854 ? Z: 23 8.850 1.804 0.364 0.381 0.818 0.636 CB 1.064 26 residues pruned to eliminate duplicates Z: 11 12.945 1.886 0.724 0.636 0.900 0.700 CB 1.232 11 residues pruned to eliminate duplicates Z: 28 11.003 1.717 0.652 0.420 0.852 0.593 CB 0.952 28 residues pruned to eliminate duplicates Z: 12 5.755 1.522 0.516 0.456 0.818 0.636 CB 0.961 12 residues pruned to eliminate duplicates Z: 6 2.451 1.501 0.167 0.445 0.800 0.400 N 0.827 6 1.323 1.532 0.531 0.294 0.800 0.600 CB 0.397 ? Z: 14 18.218 1.847 0.811 0.748 1.000 0.846 CB 1.211 14 residues pruned to eliminate duplicates Z: 14 9.572 1.734 0.775 0.522 0.769 0.615 CB 1.097 14 residues pruned to eliminate duplicates Z: 14 9.509 1.824 0.523 0.490 0.923 0.615 CB 1.039 16 residues pruned to eliminate duplicates Z: 12 4.041 1.519 0.610 0.260 0.727 0.364 CB 0.901 9 residues pruned to eliminate duplicates Z: 7 5.516 1.871 0.537 0.482 0.667 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 7 3.052 1.241 0.345 0.473 0.833 0.500 CA 0.920 Z: 9 8.270 2.127 0.424 0.382 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 6.142 1.836 0.534 0.386 0.900 0.800 CB 0.865 11 residues pruned to eliminate duplicates Z: 7 2.218 1.291 0.274 0.762 0.667 0.333 N 0.654 Z: 16 8.248 1.740 0.275 0.429 0.933 0.600 CB 1.108 15 residues pruned to eliminate duplicates Z: 7 7.207 1.921 0.944 0.522 0.667 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 26 16.336 1.886 0.517 0.493 0.880 0.680 CA 1.306 26 residues pruned to eliminate duplicates Z: 7 6.183 1.853 0.663 0.549 0.667 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 25 20.281 1.944 0.675 0.485 0.958 0.583 CA 1.347 25 residues pruned to eliminate duplicates Z: 29 13.562 1.848 0.624 0.431 0.857 0.571 CB 1.071 29 residues pruned to eliminate duplicates Z: 11 3.911 1.812 0.297 0.358 0.800 0.600 CB 0.767 11 residues pruned to eliminate duplicates Z: 10 5.450 1.707 0.377 0.528 1.000 0.667 CB 0.752 10 residues pruned to eliminate duplicates Z: 12 15.230 2.019 0.675 0.642 0.909 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 20 16.804 2.012 0.772 0.498 0.947 0.737 CB 1.144 20 residues pruned to eliminate duplicates Z: 20 13.342 1.769 0.627 0.497 0.947 0.579 CB 1.126 20 residues pruned to eliminate duplicates Z: 6 3.265 1.350 0.324 0.618 0.800 0.800 CB 0.913 Z: 16 7.353 1.787 0.601 0.251 0.733 0.533 CB 1.205 16 residues pruned to eliminate duplicates Z: 7 4.949 1.554 0.482 0.556 0.667 0.167 N 1.247 7 residues pruned to eliminate duplicates Z: 6 3.158 1.414 0.047 0.475 1.000 0.800 CA 0.978 6 residues pruned to eliminate duplicates Z: 6 4.184 1.548 0.613 0.576 0.600 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 23 8.512 1.618 0.670 0.469 0.818 0.591 CB 0.847 23 residues pruned to eliminate duplicates Z: 8 9.679 1.691 0.410 0.638 1.000 0.714 CB 1.349 Z: 6 2.391 1.626 0.453 0.279 0.800 0.600 CB 0.727 Z: 14 7.355 1.710 0.343 0.431 0.846 0.615 CA 1.127 14 residues pruned to eliminate duplicates Z: 9 11.898 1.941 0.499 0.746 1.000 0.750 CA 1.160 9 residues pruned to eliminate duplicates Z: 38 16.786 1.829 0.672 0.465 0.865 0.595 CB 1.082 38 residues pruned to eliminate duplicates Z: 6 5.250 1.190 0.818 0.817 1.000 0.600 CA 0.824 6 residues pruned to eliminate duplicates Z: 7 3.361 1.250 0.443 0.748 1.000 0.333 CB 0.610 7 residues pruned to eliminate duplicates Z: 9 11.225 1.743 0.683 0.518 1.000 0.625 CA 1.329 9 residues pruned to eliminate duplicates Z: 9 4.970 1.550 0.325 0.472 0.875 0.625 CB 1.006 Z: 23 11.032 1.757 0.608 0.504 0.909 0.636 CB 0.913 23 residues pruned to eliminate duplicates Z: 9 8.113 1.700 0.858 0.463 0.750 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 9 7.488 1.522 0.691 0.542 1.000 0.500 CA 0.987 9 residues pruned to eliminate duplicates Z: 11 4.005 1.582 0.432 0.298 0.700 0.600 CA 1.000 11 residues pruned to eliminate duplicates Z: 11 8.156 1.866 0.510 0.380 0.900 0.800 CB 1.155 11 residues pruned to eliminate duplicates Z: 8 7.510 1.779 0.733 0.665 0.857 0.857 CB 0.922 8 residues pruned to eliminate duplicates Z: 10 4.318 1.497 0.300 0.449 0.889 0.556 CB 0.877 Using tripeptides from previous cycle as seeds Z: 17 9.163 2.052 0.717 0.372 0.875 0.750 CB 0.852 17 residues pruned to eliminate duplicates Z: 17 12.243 2.092 0.738 0.507 1.000 0.625 CB 0.836 17 residues pruned to eliminate duplicates Z: 20 14.470 1.964 0.777 0.542 1.000 0.842 CB 0.912 20 residues pruned to eliminate duplicates Z: 19 11.664 1.991 0.616 0.510 0.944 0.722 CB 0.896 19 residues pruned to eliminate duplicates Z: 18 13.444 2.032 0.958 0.459 0.882 0.706 CB 0.969 18 residues pruned to eliminate duplicates Z: 20 12.378 1.988 0.695 0.476 0.947 0.684 CB 0.912 20 residues pruned to eliminate duplicates Z: 19 14.340 1.980 0.843 0.453 0.944 0.722 CB 1.029 19 residues pruned to eliminate duplicates Z: 21 12.674 1.970 0.742 0.458 0.850 0.650 CB 1.014 21 residues pruned to eliminate duplicates Z: 19 12.823 1.959 0.750 0.426 0.889 0.611 CB 1.071 19 residues pruned to eliminate duplicates Z: 19 14.999 1.954 1.108 0.492 0.944 0.722 CB 0.916 19 residues pruned to eliminate duplicates Z: 13 14.955 1.914 1.083 0.580 1.000 0.833 CB 1.002 13 residues pruned to eliminate duplicates Z: 11 17.052 1.964 1.560 0.596 0.800 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 20 16.287 1.961 0.962 0.455 1.000 0.632 CB 1.017 20 residues pruned to eliminate duplicates Z: 10 14.485 2.088 1.192 0.696 1.000 0.889 CB 0.882 10 residues pruned to eliminate duplicates Z: 26 18.432 2.038 0.915 0.393 0.880 0.680 CB 1.203 26 residues pruned to eliminate duplicates Z: 31 17.469 1.986 0.718 0.409 0.933 0.767 CB 1.102 31 residues pruned to eliminate duplicates Z: 20 15.037 2.032 0.915 0.399 0.895 0.684 CB 1.102 20 residues pruned to eliminate duplicates Z: 12 9.089 1.973 1.123 0.246 0.818 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 9 10.620 2.067 0.974 0.376 0.750 0.750 CB 1.401 9 residues pruned to eliminate duplicates Z: 9 9.735 1.917 0.681 0.467 0.875 0.750 CB 1.262 9 residues pruned to eliminate duplicates Z: 19 11.555 1.963 0.518 0.387 0.833 0.667 CB 1.237 19 residues pruned to eliminate duplicates Z: 23 11.251 1.933 0.589 0.351 0.864 0.636 CB 1.062 24 residues pruned to eliminate duplicates Z: 6 4.764 1.483 0.348 0.387 1.000 0.800 C 1.202 6 residues pruned to eliminate duplicates Z: 7 2.882 1.303 0.135 0.270 1.000 0.333 CA 1.034 7 residues pruned to eliminate duplicates Z: 14 8.724 1.922 0.312 0.417 0.769 0.462 CA 1.360 14 residues pruned to eliminate duplicates Z: 15 8.951 1.617 0.700 0.373 0.786 0.571 CA 1.269 15 residues pruned to eliminate duplicates Z: 15 15.512 1.960 0.554 0.508 0.929 0.571 CA 1.454 16 residues pruned to eliminate duplicates Z: 6 2.687 1.685 0.739 0.232 0.800 0.400 CA 0.701 Z: 8 4.084 1.535 0.288 0.525 0.714 0.429 CA 1.067 21 residues pruned to eliminate duplicates Z: 18 13.158 1.809 0.604 0.441 0.824 0.529 CB 1.419 18 residues pruned to eliminate duplicates Z: 15 13.777 1.897 0.588 0.503 0.857 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 9 7.988 1.988 0.916 0.305 0.625 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 12 6.688 1.844 0.437 0.268 0.727 0.455 CA 1.363 12 residues pruned to eliminate duplicates Z: 8 6.019 1.908 0.636 0.421 1.000 0.714 CB 0.791 Z: 7 3.729 1.415 0.587 0.460 0.667 0.667 C 1.059 Z: 6 3.455 1.595 1.034 0.216 0.800 0.600 CA 0.831 6 residues pruned to eliminate duplicates Z: 9 8.673 1.794 0.916 0.350 0.875 0.375 CB 1.199 6 residues pruned to eliminate duplicates Z: 6 2.775 1.274 0.480 0.249 0.800 0.400 CA 1.098 5 residues pruned to eliminate duplicates Z: 6 2.943 1.379 0.584 0.329 0.800 0.400 N 0.909 6 residues pruned to eliminate duplicates Z: 14 11.182 1.520 0.998 0.398 0.923 0.538 CA 1.232 12 residues pruned to eliminate duplicates Z: 7 4.822 1.376 0.945 0.511 0.833 0.667 CA 0.873 7 residues pruned to eliminate duplicates Z: 18 9.837 1.737 0.750 0.367 0.765 0.471 CB 1.184 18 residues pruned to eliminate duplicates Z: 23 15.947 1.858 0.727 0.497 0.909 0.591 CB 1.169 26 residues pruned to eliminate duplicates Z: 6 3.908 1.797 0.152 0.272 1.000 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 13 11.063 1.895 0.459 0.518 1.000 0.750 CB 1.135 13 residues pruned to eliminate duplicates Z: 12 13.783 1.964 0.551 0.524 1.000 0.727 CB 1.332 12 residues pruned to eliminate duplicates Z: 15 15.740 1.905 0.608 0.524 0.929 0.643 CB 1.444 15 residues pruned to eliminate duplicates Z: 14 12.606 1.839 0.680 0.543 0.923 0.615 CB 1.175 14 residues pruned to eliminate duplicates Z: 12 18.404 1.971 0.808 0.673 1.000 0.727 CB 1.327 12 residues pruned to eliminate duplicates Z: 15 12.003 1.993 0.620 0.536 0.857 0.571 CB 1.119 15 residues pruned to eliminate duplicates Z: 22 21.661 1.933 0.779 0.581 1.000 0.667 CB 1.271 22 residues pruned to eliminate duplicates Z: 6 7.013 1.813 0.875 0.380 1.000 0.600 CA 1.049 6 residues pruned to eliminate duplicates Z: 18 10.949 1.834 0.806 0.286 0.765 0.529 CA 1.334 18 residues pruned to eliminate duplicates Z: 18 15.489 1.870 0.864 0.396 0.882 0.706 CA 1.363 18 residues pruned to eliminate duplicates Z: 16 16.314 2.006 0.785 0.326 0.933 0.667 CA 1.526 16 residues pruned to eliminate duplicates Z: 6 3.152 1.278 0.400 0.434 1.000 0.400 CB 0.843 6 residues pruned to eliminate duplicates Z: 8 5.038 1.416 0.632 0.405 0.857 0.714 N 1.062 8 residues pruned to eliminate duplicates Z: 8 7.575 1.498 0.781 0.568 1.000 0.857 CA 1.006 8 residues pruned to eliminate duplicates Z: 27 15.984 1.776 0.759 0.388 0.885 0.654 CB 1.278 27 residues pruned to eliminate duplicates Z: 15 7.471 1.884 0.568 0.162 0.857 0.429 CA 1.190 Z: 7 3.011 1.314 0.257 0.349 1.000 0.667 CA 0.877 7 residues pruned to eliminate duplicates Z: 23 12.496 1.925 0.475 0.282 0.864 0.409 CA 1.389 34 residues pruned to eliminate duplicates Z: 6 4.667 1.827 0.942 0.179 0.800 0.200 CA 1.084 6 residues pruned to eliminate duplicates Z: 17 11.916 2.038 0.521 0.274 0.875 0.438 CA 1.420 17 residues pruned to eliminate duplicates Z: 17 13.754 2.076 0.565 0.374 0.938 0.562 CA 1.292 17 residues pruned to eliminate duplicates Z: 18 14.452 2.029 0.551 0.351 0.941 0.588 CA 1.391 18 residues pruned to eliminate duplicates Z: 23 11.712 1.925 0.540 0.232 0.864 0.500 CA 1.333 23 residues pruned to eliminate duplicates Z: 14 9.971 1.932 0.701 0.277 0.846 0.538 CA 1.280 14 residues pruned to eliminate duplicates Z: 15 9.396 1.926 0.692 0.349 0.929 0.500 CA 0.977 15 residues pruned to eliminate duplicates Z: 10 13.352 2.055 0.963 0.457 0.778 0.556 CA 1.482 10 residues pruned to eliminate duplicates Z: 26 16.429 1.952 0.587 0.413 0.920 0.800 CB 1.263 26 residues pruned to eliminate duplicates Z: 17 15.092 2.026 0.707 0.401 0.938 0.688 CA 1.291 22 residues pruned to eliminate duplicates Z: 6 3.541 1.432 0.585 0.440 1.000 0.200 CB 0.742 6 residues pruned to eliminate duplicates Z: 35 20.669 1.905 0.740 0.456 0.941 0.676 CB 1.189 36 residues pruned to eliminate duplicates Z: 7 6.532 1.639 0.639 0.391 1.000 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 11 9.703 1.548 0.623 0.602 0.900 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 14 10.222 1.777 0.670 0.487 0.846 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 19 13.316 1.766 0.870 0.528 0.833 0.556 CB 1.110 19 residues pruned to eliminate duplicates Z: 19 9.303 1.796 0.747 0.516 0.833 0.556 CB 0.825 19 residues pruned to eliminate duplicates Z: 19 11.952 1.759 0.704 0.471 0.889 0.389 CB 1.089 19 residues pruned to eliminate duplicates Z: 20 13.652 1.783 0.921 0.462 0.842 0.526 CB 1.129 19 residues pruned to eliminate duplicates Z: 6 6.799 1.550 1.248 0.466 1.000 0.600 CA 0.903 6 residues pruned to eliminate duplicates Z: 26 19.298 1.933 0.643 0.474 0.960 0.560 CB 1.299 26 residues pruned to eliminate duplicates Z: 26 17.703 1.935 0.692 0.488 0.880 0.520 CA 1.243 26 residues pruned to eliminate duplicates Z: 25 15.779 1.949 0.414 0.500 0.917 0.667 CA 1.276 25 residues pruned to eliminate duplicates Z: 18 12.091 1.759 0.903 0.439 0.824 0.471 CB 1.134 18 residues pruned to eliminate duplicates Z: 25 21.370 1.990 0.650 0.556 0.917 0.583 CB 1.373 25 residues pruned to eliminate duplicates Z: 26 18.769 1.929 0.668 0.494 0.920 0.600 CA 1.276 26 residues pruned to eliminate duplicates Z: 28 21.986 1.953 0.778 0.520 0.926 0.444 CB 1.291 28 residues pruned to eliminate duplicates Z: 29 19.357 1.831 0.728 0.478 0.929 0.607 CB 1.273 29 residues pruned to eliminate duplicates Z: 6 4.221 1.389 0.919 0.397 1.000 0.600 CA 0.790 6 residues pruned to eliminate duplicates Z: 22 15.958 1.916 0.628 0.456 0.952 0.524 CA 1.227 22 residues pruned to eliminate duplicates Z: 25 22.641 1.949 0.812 0.515 0.958 0.583 CB 1.345 25 residues pruned to eliminate duplicates Z: 27 21.361 1.936 0.858 0.442 0.885 0.500 CA 1.397 27 residues pruned to eliminate duplicates Z: 33 13.014 1.874 0.535 0.371 0.812 0.500 CB 1.130 33 residues pruned to eliminate duplicates Z: 31 15.891 1.810 0.638 0.473 0.867 0.433 CB 1.160 31 residues pruned to eliminate duplicates Z: 31 18.887 1.927 0.746 0.415 0.933 0.433 CB 1.201 31 residues pruned to eliminate duplicates Z: 31 19.133 1.933 0.879 0.379 0.900 0.433 CB 1.215 36 residues pruned to eliminate duplicates Z: 7 7.636 1.604 1.181 0.201 1.000 0.500 N 1.272 7 residues pruned to eliminate duplicates Z: 21 10.948 1.911 0.502 0.353 0.800 0.650 CB 1.249 21 residues pruned to eliminate duplicates Z: 33 13.168 1.669 0.678 0.332 0.875 0.531 CB 1.141 33 residues pruned to eliminate duplicates Z: 37 17.148 1.822 0.619 0.416 0.889 0.639 CB 1.189 37 residues pruned to eliminate duplicates Z: 11 4.618 1.426 0.266 0.376 0.900 0.600 C 1.027 Z: 7 2.091 1.475 0.272 0.308 0.667 0.667 C 0.845 7 residues pruned to eliminate duplicates Z: 6 2.751 1.575 0.380 0.340 0.800 0.400 CB 0.842 6 residues pruned to eliminate duplicates Z: 10 17.434 2.040 0.838 0.717 1.000 0.889 CA 1.274 10 residues pruned to eliminate duplicates Z: 11 14.683 1.861 0.850 0.593 1.000 0.800 CA 1.234 11 residues pruned to eliminate duplicates Z: 10 17.139 2.089 0.815 0.699 1.000 1.000 CB 1.257 10 residues pruned to eliminate duplicates Z: 11 18.050 1.923 1.009 0.622 0.900 0.700 CB 1.463 11 residues pruned to eliminate duplicates Z: 6 6.651 1.551 1.030 0.463 1.000 1.000 CA 0.981 6 residues pruned to eliminate duplicates Z: 12 18.325 1.898 0.937 0.627 1.000 0.818 CB 1.334 12 residues pruned to eliminate duplicates Z: 11 14.095 1.878 1.224 0.648 0.800 0.800 CA 1.163 11 residues pruned to eliminate duplicates Z: 12 14.256 1.884 0.943 0.560 0.909 0.727 CA 1.218 12 residues pruned to eliminate duplicates Z: 6 4.933 1.588 0.469 0.367 0.800 0.600 C 1.363 6 residues pruned to eliminate duplicates Z: 13 9.588 1.791 0.520 0.451 1.000 0.667 CB 1.068 13 residues pruned to eliminate duplicates Z: 13 10.312 1.852 0.567 0.475 0.917 0.667 CB 1.148 13 residues pruned to eliminate duplicates Z: 14 11.104 1.887 0.751 0.509 0.846 0.615 CB 1.092 18 residues pruned to eliminate duplicates Z: 6 4.096 1.519 0.618 0.392 0.800 0.200 CA 1.044 6 residues pruned to eliminate duplicates Z: 6 5.261 1.378 0.513 0.697 1.000 0.200 CA 0.943 Z: 6 5.181 1.663 1.029 0.304 0.800 0.800 CA 1.067 6 residues pruned to eliminate duplicates Z: 22 16.636 1.849 0.857 0.588 0.905 0.714 CB 1.074 30 residues pruned to eliminate duplicates Z: 6 5.812 1.476 0.943 0.402 1.000 0.800 CA 1.005 6 residues pruned to eliminate duplicates Z: 12 11.321 1.834 0.891 0.598 0.909 0.727 CB 0.987 12 residues pruned to eliminate duplicates Z: 22 19.414 1.873 0.824 0.602 1.000 0.667 CB 1.125 22 residues pruned to eliminate duplicates Z: 6 2.551 1.569 0.223 0.417 1.000 1.000 CB 0.648 Z: 6 4.642 1.558 0.278 0.418 1.000 0.800 CA 1.135 Z: 8 4.218 1.308 0.921 0.405 0.857 0.143 CB 0.818 8 residues pruned to eliminate duplicates Z: 22 12.204 1.724 0.801 0.340 0.905 0.429 CB 1.128 22 residues pruned to eliminate duplicates Z: 27 17.291 1.970 0.621 0.444 0.923 0.577 CB 1.219 40 residues pruned to eliminate duplicates Z: 6 3.422 1.678 0.510 0.378 0.800 0.800 CA 0.861 6 residues pruned to eliminate duplicates Z: 7 2.868 2.025 -0.233 0.418 0.833 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 16 9.245 1.952 0.299 0.407 0.933 0.533 CB 1.112 16 residues pruned to eliminate duplicates Z: 30 17.968 1.859 0.726 0.459 0.862 0.621 CB 1.259 30 residues pruned to eliminate duplicates Z: 19 10.507 1.931 0.592 0.330 0.778 0.667 CB 1.247 19 residues pruned to eliminate duplicates Z: 18 6.149 1.654 0.405 0.363 0.647 0.353 CA 1.149 18 residues pruned to eliminate duplicates Z: 16 14.531 1.839 0.728 0.491 0.867 0.533 CB 1.375 16 residues pruned to eliminate duplicates Z: 41 17.089 1.899 0.478 0.376 0.825 0.625 CB 1.333 48 residues pruned to eliminate duplicates Z: 8 4.044 1.530 0.940 0.416 0.571 0.286 CA 0.984 8 residues pruned to eliminate duplicates Z: 14 17.688 1.879 1.112 0.592 0.923 0.692 CA 1.227 Z: 11 6.668 1.615 0.489 0.536 0.800 0.500 CA 1.058 8 residues pruned to eliminate duplicates Z: 6 3.764 1.581 0.291 0.400 1.000 0.800 CA 0.917 6 residues pruned to eliminate duplicates Z: 17 16.674 2.093 0.522 0.480 1.000 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 21 13.105 1.980 0.468 0.372 0.950 0.700 CB 1.216 21 residues pruned to eliminate duplicates Z: 19 14.938 2.083 0.557 0.404 0.944 0.722 CB 1.271 19 residues pruned to eliminate duplicates Z: 22 17.187 1.991 0.769 0.495 0.952 0.667 CB 1.123 22 residues pruned to eliminate duplicates Z: 21 17.416 2.006 0.615 0.476 0.950 0.700 CB 1.296 21 residues pruned to eliminate duplicates Z: 11 19.140 2.076 0.926 0.757 1.000 0.800 CB 1.205 11 residues pruned to eliminate duplicates Z: 11 19.148 2.036 1.053 0.698 1.000 1.000 CB 1.210 11 residues pruned to eliminate duplicates Z: 12 17.358 1.946 0.890 0.740 0.909 0.818 CB 1.262 12 residues pruned to eliminate duplicates Z: 19 13.325 2.037 0.417 0.410 0.944 0.667 CB 1.265 19 residues pruned to eliminate duplicates Z: 25 13.513 1.911 0.650 0.426 0.875 0.708 CB 1.079 25 residues pruned to eliminate duplicates Z: 33 17.069 1.904 0.717 0.394 0.844 0.719 CB 1.224 33 residues pruned to eliminate duplicates Z: 19 6.996 1.817 0.522 0.391 0.833 0.778 CB 0.803 19 residues pruned to eliminate duplicates Z: 43 20.093 1.991 0.547 0.408 0.929 0.643 CB 1.195 60 residues pruned to eliminate duplicates Z: 26 15.769 1.968 0.677 0.497 0.920 0.760 CB 1.042 29 residues pruned to eliminate duplicates Z: 6 4.934 1.660 0.709 0.347 0.800 0.600 CA 1.148 6 residues pruned to eliminate duplicates Z: 17 11.619 1.767 0.641 0.407 0.875 0.750 CB 1.262 17 residues pruned to eliminate duplicates Z: 13 7.797 1.775 0.282 0.400 0.917 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 22 13.559 1.843 0.665 0.405 0.905 0.571 CB 1.178 22 residues pruned to eliminate duplicates Z: 13 4.270 1.610 0.590 0.249 0.667 0.500 CB 0.965 13 residues pruned to eliminate duplicates Z: 11 5.618 1.804 0.751 0.402 0.900 0.600 CB 0.693 9 residues pruned to eliminate duplicates Z: 6 4.108 1.679 0.314 0.388 1.000 0.400 CA 0.938 6 residues pruned to eliminate duplicates Z: 22 20.194 1.976 0.910 0.539 0.952 0.762 CB 1.181 23 residues pruned to eliminate duplicates Z: 6 7.865 1.832 1.008 0.327 0.800 0.600 C 1.445 6 residues pruned to eliminate duplicates Z: 22 20.438 2.056 0.980 0.526 0.952 0.762 CB 1.121 22 residues pruned to eliminate duplicates Z: 6 3.960 1.502 1.072 0.288 0.800 0.600 CA 0.903 6 residues pruned to eliminate duplicates Z: 22 19.335 2.007 0.872 0.495 0.952 0.619 CB 1.186 22 residues pruned to eliminate duplicates Z: 6 5.514 1.410 1.194 0.463 1.000 0.600 CA 0.828 5 residues pruned to eliminate duplicates 6 1.960 1.468 0.653 0.283 0.600 0.600 CB 0.769 ? Z: 6 6.777 1.674 1.102 0.450 0.800 0.600 CA 1.134 6 residues pruned to eliminate duplicates Z: 10 3.403 1.601 0.606 0.428 0.778 0.333 CB 0.611 10 residues pruned to eliminate duplicates Z: 14 13.952 1.850 0.590 0.548 1.000 0.615 CB 1.256 14 residues pruned to eliminate duplicates 308 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 22 D: 37 E: 65 F: 11 G: 20 H: 26 I: 41 J: 22 K: 42 CC for partial structure against native data = 36.58 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.285, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.329, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.398, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.406, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.415, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.420, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.425, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.429, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.432, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.435, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2862 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.542 1.939 0.949 0.348 0.800 0.600 CB 1.177 B: 40 17.635 1.920 0.507 0.467 0.846 0.641 CB 1.193 C: 9 15.645 1.772 1.063 0.695 1.000 0.750 CB 1.266 10 residues pruned to eliminate duplicates D: 32 14.502 1.887 0.592 0.406 0.903 0.419 CB 1.059 E: 11 7.054 1.951 0.766 0.200 0.700 0.500 CB 1.320 10 residues pruned to eliminate duplicates F: 10 12.187 1.890 0.803 0.549 0.778 0.667 CB 1.461 G: 24 13.043 1.931 0.695 0.495 0.870 0.696 CB 0.961 H: 17 22.370 1.909 1.005 0.636 0.938 0.750 CA 1.372 10 residues pruned to eliminate duplicates I: 6 6.304 1.829 0.163 0.608 1.000 0.800 CB 1.196 J: 16 13.207 1.885 0.578 0.330 0.933 0.600 CB 1.479 K: 11 7.324 1.681 0.714 0.469 0.900 0.700 CB 0.921 L: 19 11.869 1.801 0.387 0.412 0.833 0.556 CB 1.473 12 residues pruned to eliminate duplicates M: 7 11.183 1.879 0.923 0.615 0.833 0.833 CB 1.360 8 residues pruned to eliminate duplicates N: 15 13.281 1.936 0.425 0.464 1.000 0.643 CB 1.334 15 residues pruned to eliminate duplicates O: 9 15.008 1.954 0.649 0.754 1.000 0.875 CB 1.313 9 residues pruned to eliminate duplicates P: 6 4.646 1.645 0.513 0.673 1.000 0.800 CB 0.712 Q: 6 10.796 1.836 1.013 0.635 0.800 0.800 CB 1.439 7 residues pruned to eliminate duplicates R: 17 12.443 1.990 0.683 0.414 0.875 0.688 CB 1.162 5 residues pruned to eliminate duplicates S: 8 7.551 1.781 0.460 0.607 1.000 0.714 CB 0.992 T: 6 8.531 2.112 0.694 0.724 0.800 0.800 CB 1.089 6 residues pruned to eliminate duplicates U: 14 10.855 1.860 0.344 0.487 1.000 0.692 CA 1.220 V: 19 11.519 1.871 0.640 0.460 0.944 0.667 CB 0.976 9 residues pruned to eliminate duplicates W: 19 16.782 2.064 0.693 0.578 0.889 0.833 CB 1.182 19 residues pruned to eliminate duplicates X: 21 15.344 1.955 0.587 0.490 0.950 0.650 CB 1.176 20 residues pruned to eliminate duplicates Y: 21 11.092 1.891 0.698 0.358 0.800 0.400 CB 1.126 18 residues pruned to eliminate duplicates Z: 8 5.748 1.778 0.230 0.702 1.000 1.000 CB 0.826 8 residues pruned to eliminate duplicates Z: 22 17.769 1.917 0.700 0.541 0.952 0.619 CA 1.200 14 residues pruned to eliminate duplicates Z: 8 7.583 1.826 0.229 0.666 1.000 0.857 CB 1.096 7 residues pruned to eliminate duplicates Z: 7 5.453 1.946 0.547 0.620 0.667 0.667 CB 0.990 7 residues pruned to eliminate duplicates Z: 10 9.878 1.766 0.647 0.559 0.889 0.778 CA 1.203 10 residues pruned to eliminate duplicates Z: 9 12.567 2.048 0.887 0.474 0.875 0.625 CB 1.349 10 residues pruned to eliminate duplicates Z: 23 14.648 1.875 0.544 0.468 0.909 0.727 CB 1.226 23 residues pruned to eliminate duplicates Z: 23 13.778 1.958 0.736 0.451 0.818 0.727 CB 1.111 23 residues pruned to eliminate duplicates Z: 27 17.060 1.893 0.438 0.591 0.962 0.692 CB 1.171 27 residues pruned to eliminate duplicates Z: 13 4.663 1.905 0.095 0.229 0.833 0.667 CB 1.063 6 residues pruned to eliminate duplicates Z: 46 19.185 1.937 0.461 0.423 0.911 0.644 CB 1.202 46 residues pruned to eliminate duplicates Z: 14 7.026 1.698 0.592 0.365 0.769 0.538 CA 1.083 7 residues pruned to eliminate duplicates Z: 8 7.179 1.905 1.030 0.603 0.571 0.571 CB 1.114 Z: 35 15.437 1.778 0.522 0.356 0.882 0.559 CB 1.295 16 residues pruned to eliminate duplicates Z: 18 11.282 1.980 0.383 0.435 0.882 0.824 CB 1.211 18 residues pruned to eliminate duplicates Z: 11 5.081 1.587 0.593 0.357 0.600 0.400 CA 1.236 11 residues pruned to eliminate duplicates Z: 11 3.634 1.666 0.226 0.487 0.600 0.500 CB 0.951 Z: 18 9.069 1.715 0.614 0.307 0.824 0.647 CB 1.195 18 residues pruned to eliminate duplicates Z: 16 13.425 1.870 0.684 0.487 1.000 0.733 CB 1.116 12 residues pruned to eliminate duplicates Z: 22 15.877 1.871 0.625 0.505 0.905 0.714 CA 1.253 22 residues pruned to eliminate duplicates Z: 12 4.639 1.829 0.241 0.366 0.727 0.455 CB 0.978 12 residues pruned to eliminate duplicates Z: 9 16.697 1.835 0.974 0.727 1.000 0.875 CA 1.328 9 residues pruned to eliminate duplicates Z: 12 8.354 1.873 0.318 0.374 0.909 0.545 CB 1.285 12 residues pruned to eliminate duplicates Z: 15 11.664 1.834 0.668 0.571 0.857 0.571 CB 1.109 17 residues pruned to eliminate duplicates Z: 21 12.560 1.981 0.301 0.452 0.850 0.700 CB 1.347 21 residues pruned to eliminate duplicates Z: 8 7.506 1.718 0.557 0.427 0.857 0.571 CB 1.335 8 residues pruned to eliminate duplicates Z: 14 8.663 1.888 0.468 0.449 0.769 0.692 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 11.665 1.885 0.672 0.636 0.857 0.714 CA 1.436 8 residues pruned to eliminate duplicates Z: 10 12.116 1.806 1.218 0.677 0.778 0.778 CA 1.101 9 residues pruned to eliminate duplicates Z: 14 7.818 1.775 0.121 0.497 0.846 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 9 5.580 1.841 0.204 0.394 0.875 0.500 CB 1.137 9 residues pruned to eliminate duplicates Z: 14 4.374 1.679 0.541 0.165 0.692 0.462 CB 1.018 14 residues pruned to eliminate duplicates Z: 24 14.645 1.905 0.511 0.455 0.913 0.652 CB 1.217 14 residues pruned to eliminate duplicates Z: 25 12.724 1.877 0.448 0.439 0.750 0.583 CA 1.357 25 residues pruned to eliminate duplicates Z: 20 13.201 1.935 0.714 0.494 0.947 0.684 CB 0.969 19 residues pruned to eliminate duplicates Z: 10 5.562 1.471 0.490 0.455 0.889 0.444 N 0.997 9 residues pruned to eliminate duplicates Z: 6 5.261 1.591 0.387 0.408 1.000 0.800 CB 1.174 6 residues pruned to eliminate duplicates Z: 9 3.438 1.859 0.851 0.362 0.625 0.500 CB 0.656 9 residues pruned to eliminate duplicates Z: 37 17.819 1.896 0.523 0.447 0.944 0.556 CB 1.151 37 residues pruned to eliminate duplicates Z: 19 12.487 1.796 0.495 0.423 0.889 0.500 CA 1.337 19 residues pruned to eliminate duplicates Z: 15 11.484 1.914 0.431 0.384 0.857 0.571 CB 1.478 14 residues pruned to eliminate duplicates Z: 14 9.651 1.829 0.549 0.332 0.769 0.462 CB 1.477 14 residues pruned to eliminate duplicates Z: 6 7.844 1.975 0.933 0.668 1.000 0.800 CB 0.787 Z: 17 9.366 1.896 0.424 0.271 0.812 0.500 CA 1.385 17 residues pruned to eliminate duplicates Z: 22 13.461 1.832 0.430 0.482 0.905 0.619 CA 1.262 19 residues pruned to eliminate duplicates Z: 17 12.462 1.933 0.477 0.393 0.875 0.562 CB 1.398 17 residues pruned to eliminate duplicates Z: 12 14.182 1.800 1.017 0.707 0.909 0.818 CA 1.074 Z: 39 17.632 1.959 0.483 0.393 0.868 0.658 CB 1.270 23 residues pruned to eliminate duplicates Z: 17 18.151 2.040 1.088 0.517 0.938 0.750 CB 1.117 20 residues pruned to eliminate duplicates Z: 20 16.449 1.902 0.658 0.591 0.895 0.737 CB 1.226 21 residues pruned to eliminate duplicates Z: 17 9.780 1.687 0.533 0.488 0.938 0.688 CA 1.021 17 residues pruned to eliminate duplicates Z: 25 14.708 1.899 0.701 0.484 0.875 0.333 CB 1.079 25 residues pruned to eliminate duplicates Z: 14 7.149 1.840 0.187 0.442 0.923 0.769 CA 1.044 14 residues pruned to eliminate duplicates Z: 6 5.174 1.574 0.701 0.474 0.800 0.600 CA 1.110 6 residues pruned to eliminate duplicates Z: 21 19.975 2.100 0.813 0.548 1.000 0.750 CB 1.119 24 residues pruned to eliminate duplicates Z: 19 8.217 1.744 0.641 0.460 0.889 0.667 CB 0.793 17 residues pruned to eliminate duplicates Z: 17 12.677 2.018 0.442 0.398 0.938 0.500 CB 1.293 21 residues pruned to eliminate duplicates Z: 11 15.907 1.922 0.653 0.698 1.000 0.800 CB 1.322 12 residues pruned to eliminate duplicates Z: 7 12.482 2.088 1.117 0.534 0.833 0.667 CB 1.338 7 residues pruned to eliminate duplicates Z: 20 17.580 2.056 0.793 0.556 0.947 0.789 CB 1.093 20 residues pruned to eliminate duplicates Z: 22 14.903 2.043 0.535 0.464 0.952 0.714 CB 1.129 21 residues pruned to eliminate duplicates Z: 15 14.201 1.892 0.588 0.502 0.857 0.571 CB 1.472 16 residues pruned to eliminate duplicates Z: 10 10.754 1.745 0.552 0.508 1.000 0.889 CB 1.313 11 residues pruned to eliminate duplicates Z: 23 14.131 1.914 0.664 0.442 0.818 0.591 CA 1.228 23 residues pruned to eliminate duplicates Z: 27 14.343 1.839 0.565 0.435 0.923 0.423 CB 1.132 27 residues pruned to eliminate duplicates Z: 16 7.667 1.877 0.460 0.313 0.800 0.600 CB 1.110 9 residues pruned to eliminate duplicates Z: 20 18.642 2.085 0.930 0.558 0.895 0.842 CB 1.123 20 residues pruned to eliminate duplicates Z: 11 9.180 1.523 0.682 0.478 0.900 0.800 N 1.288 11 residues pruned to eliminate duplicates Z: 13 8.577 1.941 0.368 0.355 0.917 0.583 CB 1.190 14 residues pruned to eliminate duplicates Z: 20 14.300 1.908 0.821 0.426 0.842 0.526 CB 1.211 20 residues pruned to eliminate duplicates Z: 9 4.401 1.601 0.141 0.473 0.875 0.625 CA 1.000 9 residues pruned to eliminate duplicates Z: 23 11.831 1.944 0.257 0.416 0.864 0.727 CB 1.305 23 residues pruned to eliminate duplicates Z: 27 11.130 1.897 0.204 0.377 0.885 0.731 CB 1.232 27 residues pruned to eliminate duplicates Z: 14 18.092 1.999 0.718 0.553 0.923 0.615 CA 1.503 14 residues pruned to eliminate duplicates Z: 9 7.089 2.038 0.623 0.782 1.000 0.875 CB 0.591 9 residues pruned to eliminate duplicates Z: 13 7.246 1.925 0.326 0.344 0.833 0.333 CB 1.165 13 residues pruned to eliminate duplicates Z: 12 10.110 1.927 0.691 0.372 0.909 0.727 CB 1.181 12 residues pruned to eliminate duplicates Z: 10 10.826 1.755 0.797 0.538 1.000 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 12 5.416 1.660 0.395 0.342 0.818 0.636 CB 1.023 11 residues pruned to eliminate duplicates Z: 11 9.976 1.750 0.629 0.593 0.900 0.900 CB 1.125 11 residues pruned to eliminate duplicates Z: 16 11.380 2.033 0.384 0.324 0.867 0.667 CA 1.462 18 residues pruned to eliminate duplicates Z: 11 4.976 1.769 0.133 0.339 0.800 0.600 CB 1.169 11 residues pruned to eliminate duplicates Z: 24 13.867 1.870 0.701 0.521 0.913 0.696 CB 0.975 24 residues pruned to eliminate duplicates Z: 11 5.168 1.610 0.272 0.378 0.900 0.500 CA 1.010 11 residues pruned to eliminate duplicates Z: 24 14.466 1.730 0.770 0.498 0.870 0.739 CB 1.136 24 residues pruned to eliminate duplicates Z: 20 16.845 2.086 0.507 0.569 0.947 0.737 CB 1.215 20 residues pruned to eliminate duplicates Z: 29 16.177 1.839 0.593 0.432 0.964 0.607 CA 1.161 29 residues pruned to eliminate duplicates Z: 13 11.281 1.915 0.436 0.535 1.000 0.667 CA 1.143 13 residues pruned to eliminate duplicates Z: 11 6.544 1.786 0.376 0.567 1.000 0.900 CA 0.789 11 residues pruned to eliminate duplicates Z: 43 17.138 1.880 0.502 0.433 0.905 0.595 CB 1.109 41 residues pruned to eliminate duplicates Z: 20 18.504 2.007 0.877 0.579 1.000 0.895 CB 1.045 20 residues pruned to eliminate duplicates Z: 8 5.361 1.576 0.476 0.564 1.000 0.714 CB 0.818 Z: 18 7.409 1.806 0.202 0.445 0.824 0.471 CB 1.063 18 residues pruned to eliminate duplicates Z: 47 17.257 1.927 0.414 0.464 0.891 0.565 CB 1.086 21 residues pruned to eliminate duplicates Z: 15 7.461 1.801 0.456 0.490 0.857 0.714 CB 0.896 15 residues pruned to eliminate duplicates Z: 17 9.198 1.786 0.362 0.387 0.812 0.562 CB 1.311 17 residues pruned to eliminate duplicates Z: 22 16.811 1.966 0.686 0.445 0.952 0.571 CB 1.230 23 residues pruned to eliminate duplicates Z: 12 10.200 1.853 0.643 0.446 0.818 0.818 CA 1.305 12 residues pruned to eliminate duplicates Z: 7 8.279 1.989 0.382 0.562 0.833 0.833 CA 1.390 7 residues pruned to eliminate duplicates Z: 13 6.669 1.630 0.487 0.473 0.833 0.500 CB 0.979 13 residues pruned to eliminate duplicates Z: 23 13.686 1.943 0.620 0.445 0.909 0.591 CB 1.079 23 residues pruned to eliminate duplicates Z: 12 3.921 1.349 0.415 0.357 0.909 0.364 CA 0.795 Z: 26 10.292 1.757 0.699 0.419 0.800 0.520 CB 0.937 26 residues pruned to eliminate duplicates Z: 21 9.822 1.786 0.472 0.346 0.850 0.550 CB 1.161 21 residues pruned to eliminate duplicates Z: 12 9.871 1.915 0.662 0.461 0.909 0.818 CB 1.071 12 residues pruned to eliminate duplicates Z: 7 6.721 1.818 0.269 0.551 0.833 0.667 CB 1.359 7 residues pruned to eliminate duplicates Z: 8 5.893 1.617 0.515 0.459 0.857 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 11 8.787 1.767 0.657 0.306 1.000 0.700 CB 1.179 11 residues pruned to eliminate duplicates Z: 22 11.536 1.790 0.586 0.448 0.810 0.667 CB 1.156 20 residues pruned to eliminate duplicates Z: 10 12.144 1.872 0.524 0.611 1.000 0.778 CB 1.277 10 residues pruned to eliminate duplicates 7 1.785 1.289 0.259 0.279 0.667 0.333 CB 0.865 ? Z: 11 13.030 1.834 0.774 0.578 0.900 0.800 CA 1.305 11 residues pruned to eliminate duplicates Z: 15 6.473 1.687 0.503 0.411 0.857 0.643 CB 0.874 15 residues pruned to eliminate duplicates Z: 6 2.543 1.652 0.433 0.413 1.000 0.400 CA 0.526 6 residues pruned to eliminate duplicates Z: 13 8.483 1.704 0.739 0.181 0.917 0.583 CB 1.324 12 residues pruned to eliminate duplicates Z: 9 21.387 1.883 0.894 0.833 1.000 0.875 CA 1.591 8 residues pruned to eliminate duplicates Z: 12 5.233 1.656 0.373 0.387 0.818 0.545 CA 0.956 12 residues pruned to eliminate duplicates Z: 21 13.836 1.797 0.556 0.473 1.000 0.700 CB 1.136 21 residues pruned to eliminate duplicates Z: 7 5.955 1.631 0.445 0.702 0.833 0.833 CB 1.029 Z: 24 13.918 1.895 0.666 0.416 0.783 0.652 CB 1.283 24 residues pruned to eliminate duplicates Z: 27 13.186 1.871 0.493 0.417 0.885 0.577 CB 1.142 27 residues pruned to eliminate duplicates Z: 9 15.877 2.019 1.227 0.678 1.000 0.875 CB 1.060 9 residues pruned to eliminate duplicates Z: 10 11.850 1.895 0.564 0.645 0.889 0.444 CB 1.310 10 residues pruned to eliminate duplicates Z: 7 9.328 1.852 0.718 0.669 1.000 0.833 CB 1.024 6 residues pruned to eliminate duplicates Z: 10 5.489 1.476 0.240 0.498 0.889 0.778 CB 1.127 10 residues pruned to eliminate duplicates Z: 20 11.506 1.739 0.820 0.491 0.842 0.579 CB 1.000 20 residues pruned to eliminate duplicates Z: 21 9.888 1.913 0.338 0.450 0.800 0.450 CB 1.136 21 residues pruned to eliminate duplicates Z: 9 6.690 1.840 0.439 0.432 1.000 0.625 CB 0.958 9 residues pruned to eliminate duplicates Z: 9 3.200 1.642 0.422 0.360 0.625 0.500 CA 0.901 9 residues pruned to eliminate duplicates Z: 14 11.648 1.941 0.656 0.536 0.769 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 9 12.170 1.744 0.795 0.743 0.875 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 26 20.158 2.006 0.954 0.421 0.920 0.680 CB 1.215 26 residues pruned to eliminate duplicates Z: 14 5.478 1.665 0.126 0.356 0.923 0.615 CB 1.025 14 residues pruned to eliminate duplicates Z: 32 16.559 1.878 0.645 0.442 0.903 0.452 CB 1.131 32 residues pruned to eliminate duplicates Z: 8 3.449 1.692 0.071 0.284 0.714 0.571 CA 1.284 8 residues pruned to eliminate duplicates Z: 15 10.141 1.836 0.764 0.346 0.929 0.714 CB 1.066 15 residues pruned to eliminate duplicates Z: 12 5.676 1.594 0.418 0.368 0.909 0.636 CB 0.960 12 residues pruned to eliminate duplicates Z: 9 5.741 1.796 0.198 0.403 0.750 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 15 9.564 1.611 0.315 0.500 1.000 0.500 CA 1.206 15 residues pruned to eliminate duplicates Z: 7 7.164 1.666 0.494 0.547 0.833 0.667 CA 1.347 7 residues pruned to eliminate duplicates Z: 13 4.854 1.876 0.299 0.315 0.667 0.417 CB 1.059 13 residues pruned to eliminate duplicates Z: 7 10.178 1.718 0.658 0.713 1.000 0.833 CA 1.202 7 residues pruned to eliminate duplicates 6 1.873 1.085 0.105 0.737 0.800 0.400 C 0.706 ? Z: 19 7.163 1.606 0.278 0.488 0.833 0.611 CB 0.999 19 residues pruned to eliminate duplicates Z: 18 7.847 1.730 0.362 0.350 0.706 0.412 CB 1.345 Z: 6 3.777 1.615 0.304 0.663 1.000 0.600 CB 0.690 6 residues pruned to eliminate duplicates Z: 19 12.482 1.894 0.846 0.517 0.889 0.778 CB 0.931 19 residues pruned to eliminate duplicates Z: 10 8.332 1.745 0.721 0.596 0.778 0.667 CB 1.085 10 residues pruned to eliminate duplicates Z: 8 2.220 1.369 0.297 0.131 0.857 0.429 N 0.874 Z: 8 7.264 1.833 0.232 0.535 0.857 0.714 CA 1.371 8 residues pruned to eliminate duplicates Z: 8 5.843 1.895 0.448 0.506 0.857 0.714 CB 0.934 Z: 6 2.287 1.159 -0.088 0.587 1.000 0.600 CB 0.889 Z: 10 5.957 1.745 0.632 0.367 0.889 0.667 CB 0.904 10 residues pruned to eliminate duplicates 6 1.555 1.391 0.128 0.297 0.600 0.400 C 0.926 ? Z: 14 8.344 1.706 0.178 0.545 0.846 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 24 14.960 1.945 0.397 0.504 0.913 0.435 CA 1.253 24 residues pruned to eliminate duplicates Z: 12 9.445 1.808 0.597 0.513 0.909 0.818 CA 1.071 12 residues pruned to eliminate duplicates Z: 7 7.863 1.631 0.652 0.675 1.000 0.667 CB 1.014 Z: 13 15.111 1.958 0.578 0.613 1.000 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 20 19.062 2.011 0.876 0.541 0.947 0.842 CB 1.175 20 residues pruned to eliminate duplicates Z: 6 4.709 1.502 0.127 0.428 1.000 0.400 N 1.340 Z: 26 14.893 1.928 0.539 0.491 0.880 0.720 CB 1.151 26 residues pruned to eliminate duplicates Z: 7 2.074 1.347 0.089 0.395 0.667 0.667 CB 0.968 Z: 21 13.751 1.808 0.797 0.551 0.850 0.700 CB 1.060 21 residues pruned to eliminate duplicates Z: 26 12.609 1.836 0.506 0.453 0.800 0.560 CB 1.196 26 residues pruned to eliminate duplicates Z: 14 5.450 1.616 0.189 0.255 0.769 0.308 CB 1.354 14 residues pruned to eliminate duplicates Z: 7 5.000 1.879 0.089 0.643 0.833 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 11 14.711 1.961 0.961 0.610 0.900 0.800 CB 1.211 12 residues pruned to eliminate duplicates Z: 25 15.308 1.846 0.670 0.340 0.875 0.583 CB 1.380 32 residues pruned to eliminate duplicates Z: 13 9.728 1.813 0.467 0.528 1.000 0.750 CB 1.028 13 residues pruned to eliminate duplicates Z: 10 7.534 1.996 0.559 0.320 0.778 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 7 11.181 1.922 0.438 0.823 1.000 1.000 CB 1.249 7 residues pruned to eliminate duplicates Z: 6 4.110 1.406 0.279 0.728 1.000 0.600 CB 0.833 Z: 8 8.770 1.723 0.514 0.585 1.000 0.714 CB 1.171 8 residues pruned to eliminate duplicates Z: 8 2.618 1.276 0.479 0.354 0.571 0.286 C 1.074 Z: 8 9.265 2.003 0.298 0.542 1.000 0.571 CB 1.293 26 residues pruned to eliminate duplicates Z: 42 18.610 1.929 0.536 0.444 0.805 0.634 CB 1.291 42 residues pruned to eliminate duplicates 6 1.613 1.333 0.266 0.323 0.600 0.600 CA 0.865 ? Z: 12 5.489 1.890 0.322 0.365 0.727 0.545 CB 1.053 12 residues pruned to eliminate duplicates Z: 11 11.006 1.904 0.558 0.486 1.000 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 2.101 1.667 -0.019 0.522 0.833 0.667 CB 0.615 7 residues pruned to eliminate duplicates Z: 7 2.965 1.590 0.435 0.334 0.667 0.500 CA 0.955 7 residues pruned to eliminate duplicates Z: 8 5.313 1.714 0.332 0.301 0.714 0.429 CB 1.538 8 residues pruned to eliminate duplicates Z: 13 14.747 1.900 0.709 0.627 0.917 0.583 CB 1.269 10 residues pruned to eliminate duplicates Z: 9 15.997 1.957 1.371 0.716 1.000 0.875 CB 1.003 9 residues pruned to eliminate duplicates Z: 13 12.082 1.732 0.616 0.653 0.917 0.667 CA 1.179 13 residues pruned to eliminate duplicates Z: 31 15.871 1.822 0.475 0.511 0.900 0.600 CB 1.185 31 residues pruned to eliminate duplicates Z: 11 6.179 1.511 0.476 0.468 0.900 0.500 CB 1.006 11 residues pruned to eliminate duplicates Z: 14 12.702 1.968 0.504 0.445 0.846 0.538 CA 1.489 14 residues pruned to eliminate duplicates Z: 11 6.049 1.714 0.232 0.344 0.800 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 13 5.676 1.737 0.375 0.306 0.833 0.417 CB 1.021 13 residues pruned to eliminate duplicates Z: 9 4.751 1.769 0.046 0.504 0.750 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 3.928 1.504 0.435 0.637 1.000 0.714 CB 0.605 Z: 16 7.304 1.771 0.423 0.320 0.800 0.467 CB 1.141 16 residues pruned to eliminate duplicates Z: 25 12.649 1.760 0.640 0.433 0.875 0.542 CB 1.096 26 residues pruned to eliminate duplicates Z: 9 17.986 1.940 0.906 0.800 1.000 0.875 CA 1.322 9 residues pruned to eliminate duplicates Z: 10 3.457 1.323 0.299 0.352 0.889 0.667 CB 0.886 Z: 15 10.339 1.929 0.436 0.333 0.857 0.500 CB 1.398 15 residues pruned to eliminate duplicates Z: 8 7.035 1.835 0.987 0.482 0.714 0.571 CB 1.040 7 residues pruned to eliminate duplicates Z: 14 14.080 1.958 0.515 0.536 0.846 0.692 CA 1.502 14 residues pruned to eliminate duplicates Z: 10 9.886 1.893 0.544 0.427 0.889 0.667 CA 1.368 10 residues pruned to eliminate duplicates Z: 11 5.645 1.665 0.494 0.425 0.800 0.600 CB 0.971 8 residues pruned to eliminate duplicates Z: 7 4.049 1.566 0.304 0.350 0.833 0.500 C 1.143 Z: 7 2.862 1.555 0.189 0.349 0.667 0.333 CA 1.117 Z: 12 18.275 1.934 0.971 0.729 0.909 0.909 CB 1.294 12 residues pruned to eliminate duplicates Z: 7 2.716 1.556 0.411 0.631 0.833 0.500 CB 0.536 Z: 14 14.915 1.867 0.888 0.628 0.923 0.692 CB 1.127 14 residues pruned to eliminate duplicates Z: 7 2.707 1.455 0.690 0.372 0.667 0.333 CB 0.773 Z: 14 5.533 1.579 0.537 0.365 0.846 0.538 CB 0.864 14 residues pruned to eliminate duplicates Z: 18 10.664 1.805 0.424 0.567 0.824 0.647 CB 1.145 18 residues pruned to eliminate duplicates Z: 17 8.294 1.800 0.341 0.279 0.875 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 8 2.491 1.425 0.035 0.403 0.571 0.429 CB 1.237 Z: 15 9.574 1.700 0.470 0.445 0.929 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 14 11.969 1.935 0.594 0.505 0.923 0.769 CB 1.159 14 residues pruned to eliminate duplicates Z: 21 14.860 1.879 0.555 0.440 0.900 0.550 CB 1.345 21 residues pruned to eliminate duplicates Z: 7 6.372 1.795 1.020 0.487 0.667 0.500 CB 1.090 8 residues pruned to eliminate duplicates Z: 17 9.094 1.500 0.788 0.426 0.812 0.625 CB 1.127 17 residues pruned to eliminate duplicates Z: 21 8.806 1.865 0.411 0.348 0.750 0.550 CB 1.176 21 residues pruned to eliminate duplicates Z: 16 6.584 1.637 0.354 0.387 1.000 0.400 CB 0.864 16 residues pruned to eliminate duplicates Z: 9 7.336 2.041 0.311 0.413 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 17 8.709 1.774 0.545 0.425 0.812 0.562 CB 1.056 17 residues pruned to eliminate duplicates Z: 7 7.449 2.057 0.438 0.442 1.000 0.833 CB 1.092 7 residues pruned to eliminate duplicates Z: 10 8.067 2.032 0.650 0.401 1.000 0.889 CB 0.890 9 residues pruned to eliminate duplicates Z: 15 6.955 1.568 0.457 0.342 0.929 0.643 CB 1.041 15 residues pruned to eliminate duplicates Z: 7 3.219 1.513 0.421 0.411 0.833 0.333 CB 0.805 Z: 14 5.520 1.627 0.169 0.352 0.769 0.538 CA 1.228 14 residues pruned to eliminate duplicates Z: 28 12.314 1.903 0.427 0.391 0.852 0.481 CB 1.150 28 residues pruned to eliminate duplicates Z: 12 5.856 1.449 0.320 0.585 0.909 0.636 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 8.115 1.717 0.418 0.640 1.000 0.714 CB 1.105 8 residues pruned to eliminate duplicates Z: 8 7.493 1.966 0.899 0.299 0.714 0.714 CA 1.330 8 residues pruned to eliminate duplicates Z: 10 4.314 1.191 0.629 0.595 0.778 0.444 CA 0.870 Z: 18 8.496 1.735 0.541 0.405 0.882 0.529 CB 0.965 18 residues pruned to eliminate duplicates Z: 20 16.337 2.003 0.610 0.542 0.895 0.789 CB 1.247 20 residues pruned to eliminate duplicates Z: 10 8.177 1.761 0.654 0.386 0.889 0.444 CA 1.188 10 residues pruned to eliminate duplicates Z: 8 7.326 1.787 0.212 0.492 0.857 0.714 CB 1.504 8 residues pruned to eliminate duplicates Z: 26 7.437 1.724 0.330 0.319 0.800 0.520 CB 0.989 24 residues pruned to eliminate duplicates Z: 7 2.035 1.453 0.605 0.235 0.500 0.500 CB 0.969 Z: 10 6.896 1.683 0.605 0.490 0.778 0.556 CA 1.106 10 residues pruned to eliminate duplicates Z: 6 2.485 1.509 0.190 0.474 0.600 0.600 N 1.059 Z: 6 3.043 1.507 0.562 0.288 0.600 0.400 CA 1.222 Z: 8 7.646 1.596 0.602 0.588 0.857 0.571 CB 1.212 8 residues pruned to eliminate duplicates Z: 22 14.660 1.736 0.616 0.466 0.857 0.571 CB 1.378 22 residues pruned to eliminate duplicates Z: 23 15.592 1.802 0.510 0.586 0.955 0.591 CB 1.179 23 residues pruned to eliminate duplicates Z: 7 4.828 1.581 0.417 0.403 1.000 0.500 CB 0.974 Z: 15 6.805 1.724 0.420 0.451 0.857 0.643 CB 0.911 15 residues pruned to eliminate duplicates Z: 21 19.791 2.107 0.918 0.493 0.900 0.750 CB 1.225 21 residues pruned to eliminate duplicates Z: 6 2.011 1.360 0.481 0.385 0.800 0.600 CA 0.631 Z: 9 10.719 1.701 0.818 0.604 0.875 0.875 CB 1.268 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 7.840 1.909 0.443 0.343 0.923 0.538 CB 1.015 22 residues pruned to eliminate duplicates Z: 20 9.582 1.857 0.588 0.442 0.895 0.737 CB 0.885 20 residues pruned to eliminate duplicates Z: 7 3.341 1.499 0.402 0.397 0.833 0.833 CA 0.868 Z: 6 2.210 1.371 0.358 0.357 1.000 0.800 CA 0.619 6 residues pruned to eliminate duplicates Z: 6 11.358 1.868 0.899 0.590 1.000 0.800 CA 1.314 6 residues pruned to eliminate duplicates Z: 6 10.393 2.002 1.116 0.629 0.800 0.800 CA 1.215 6 residues pruned to eliminate duplicates Z: 13 8.844 1.810 0.866 0.452 0.750 0.583 CB 1.059 13 residues pruned to eliminate duplicates Z: 14 11.794 1.824 0.823 0.573 0.846 0.692 CB 1.083 13 residues pruned to eliminate duplicates Z: 6 3.435 1.375 0.938 0.100 1.000 0.600 N 0.961 6 residues pruned to eliminate duplicates Z: 12 10.159 1.775 0.623 0.454 1.000 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 13 11.090 1.735 0.554 0.411 1.000 0.500 CA 1.303 12 residues pruned to eliminate duplicates Z: 6 2.251 1.564 0.148 0.244 1.000 0.200 CA 0.754 6 residues pruned to eliminate duplicates Z: 12 9.816 1.725 0.881 0.340 0.909 0.364 CA 1.194 12 residues pruned to eliminate duplicates Z: 24 19.106 1.902 0.679 0.471 0.957 0.609 CA 1.344 26 residues pruned to eliminate duplicates Z: 7 4.472 1.730 0.187 0.361 1.000 0.333 CA 1.033 7 residues pruned to eliminate duplicates Z: 12 11.512 2.008 0.543 0.554 0.909 0.727 CA 1.169 12 residues pruned to eliminate duplicates Z: 15 9.274 1.852 0.413 0.507 0.857 0.714 CA 1.097 15 residues pruned to eliminate duplicates Z: 15 13.770 1.895 0.645 0.519 1.000 0.714 CA 1.159 16 residues pruned to eliminate duplicates Z: 6 4.536 1.787 0.345 0.453 0.800 0.800 CA 1.106 6 residues pruned to eliminate duplicates Z: 13 14.093 1.968 0.630 0.564 1.000 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 24 17.498 1.875 0.638 0.479 0.957 0.565 CA 1.269 22 residues pruned to eliminate duplicates Z: 6 4.784 1.377 0.939 0.331 1.000 0.800 C 0.965 6 residues pruned to eliminate duplicates Z: 15 12.198 1.966 0.585 0.380 0.786 0.714 CB 1.513 16 residues pruned to eliminate duplicates 7 1.806 1.185 0.517 0.350 0.667 0.167 C 0.724 ? Z: 6 4.519 1.572 1.083 0.230 0.600 0.600 N 1.410 6 residues pruned to eliminate duplicates Z: 19 14.156 1.850 0.830 0.289 0.944 0.667 CA 1.323 19 residues pruned to eliminate duplicates Z: 6 5.428 1.645 0.745 0.338 1.000 0.600 C 1.010 Z: 6 5.485 1.746 0.089 0.474 1.000 0.800 CA 1.324 Z: 6 4.985 1.486 0.149 0.583 1.000 1.000 CA 1.205 6 residues pruned to eliminate duplicates Z: 13 9.701 1.854 0.249 0.523 1.000 0.583 CA 1.182 18 residues pruned to eliminate duplicates Z: 6 4.492 1.658 0.812 0.217 0.800 0.200 CA 1.166 6 residues pruned to eliminate duplicates Z: 20 11.342 1.783 0.382 0.348 0.895 0.368 CA 1.392 34 residues pruned to eliminate duplicates Z: 22 12.829 1.836 0.484 0.463 0.810 0.619 CA 1.318 22 residues pruned to eliminate duplicates Z: 32 18.694 1.884 0.658 0.416 0.839 0.516 CB 1.399 26 residues pruned to eliminate duplicates Z: 6 2.720 1.376 0.305 0.298 1.000 0.600 CA 0.849 6 residues pruned to eliminate duplicates Z: 21 12.683 1.816 0.555 0.447 0.800 0.650 CB 1.325 21 residues pruned to eliminate duplicates Z: 15 15.034 1.961 0.522 0.481 0.929 0.571 CA 1.478 15 residues pruned to eliminate duplicates Z: 15 12.286 1.970 0.480 0.433 0.857 0.571 CA 1.408 15 residues pruned to eliminate duplicates Z: 13 6.516 1.773 0.363 0.391 0.750 0.583 CA 1.165 13 residues pruned to eliminate duplicates Z: 16 14.096 1.958 0.621 0.466 0.800 0.600 CA 1.483 16 residues pruned to eliminate duplicates Z: 15 14.874 2.008 0.551 0.475 0.857 0.643 CA 1.527 15 residues pruned to eliminate duplicates Z: 14 13.667 2.047 0.476 0.495 0.846 0.692 CA 1.491 14 residues pruned to eliminate duplicates Z: 18 14.144 1.866 0.461 0.502 0.882 0.647 CA 1.423 18 residues pruned to eliminate duplicates Z: 8 11.559 1.941 0.766 0.488 0.857 0.429 CB 1.506 8 residues pruned to eliminate duplicates Z: 8 11.601 2.016 0.750 0.431 0.857 0.429 CB 1.558 8 residues pruned to eliminate duplicates Z: 9 7.508 2.049 0.525 0.343 0.625 0.625 CA 1.612 9 residues pruned to eliminate duplicates Z: 8 7.908 1.827 0.945 0.568 0.857 0.286 CA 0.918 8 residues pruned to eliminate duplicates Z: 16 14.361 1.790 1.049 0.505 0.933 0.400 CB 1.078 16 residues pruned to eliminate duplicates Z: 30 17.893 1.761 0.821 0.471 0.966 0.655 CB 1.105 32 residues pruned to eliminate duplicates Z: 6 5.260 1.460 0.771 0.428 1.000 0.600 CA 0.980 6 residues pruned to eliminate duplicates Z: 13 6.728 1.659 0.622 0.479 0.833 0.500 CB 0.884 13 residues pruned to eliminate duplicates Z: 16 8.024 1.729 0.659 0.403 0.800 0.467 CA 1.000 16 residues pruned to eliminate duplicates Z: 16 9.660 1.757 0.826 0.421 0.867 0.533 CB 0.974 16 residues pruned to eliminate duplicates Z: 13 11.910 1.886 0.781 0.537 0.833 0.583 CB 1.185 13 residues pruned to eliminate duplicates Z: 25 18.287 1.929 0.731 0.441 0.958 0.500 CB 1.240 25 residues pruned to eliminate duplicates Z: 17 11.666 1.791 0.839 0.432 0.875 0.500 CB 1.085 17 residues pruned to eliminate duplicates Z: 15 10.203 1.834 0.697 0.444 0.857 0.429 CB 1.083 15 residues pruned to eliminate duplicates Z: 17 10.612 1.927 0.469 0.352 0.875 0.500 CA 1.258 17 residues pruned to eliminate duplicates Z: 33 17.375 1.932 0.589 0.394 0.969 0.438 CB 1.155 29 residues pruned to eliminate duplicates Z: 6 2.663 1.819 0.069 0.254 1.000 0.400 CB 0.812 6 residues pruned to eliminate duplicates Z: 24 16.783 1.958 0.542 0.536 0.957 0.609 CA 1.169 24 residues pruned to eliminate duplicates Z: 24 14.256 1.929 0.501 0.475 0.957 0.609 CA 1.101 24 residues pruned to eliminate duplicates Z: 33 18.583 1.872 0.739 0.453 0.938 0.562 CB 1.130 34 residues pruned to eliminate duplicates Z: 6 3.827 1.334 0.815 0.477 1.000 0.800 CA 0.723 6 residues pruned to eliminate duplicates Z: 12 6.891 1.983 0.257 0.340 0.727 0.455 CA 1.365 12 residues pruned to eliminate duplicates Z: 13 8.834 1.986 0.466 0.340 0.833 0.250 CA 1.252 13 residues pruned to eliminate duplicates Z: 20 8.051 1.893 0.452 0.297 0.789 0.421 CB 1.067 20 residues pruned to eliminate duplicates Z: 14 13.117 1.959 0.564 0.462 0.846 0.385 CA 1.458 14 residues pruned to eliminate duplicates Z: 14 8.464 1.903 0.376 0.322 0.846 0.462 CB 1.289 14 residues pruned to eliminate duplicates Z: 30 17.181 1.902 0.581 0.483 0.862 0.655 CB 1.252 30 residues pruned to eliminate duplicates Z: 31 16.506 1.953 0.684 0.374 0.900 0.567 CB 1.166 42 residues pruned to eliminate duplicates Z: 6 3.642 1.624 0.397 0.382 1.000 0.600 CA 0.814 6 residues pruned to eliminate duplicates Z: 20 13.215 1.878 0.491 0.496 1.000 0.684 CB 1.088 20 residues pruned to eliminate duplicates Z: 18 11.615 1.891 0.824 0.466 0.824 0.706 CB 1.027 18 residues pruned to eliminate duplicates Z: 14 9.346 1.881 0.655 0.534 0.846 0.692 CB 0.952 14 residues pruned to eliminate duplicates Z: 20 10.091 1.787 0.756 0.436 0.789 0.526 CB 0.998 20 residues pruned to eliminate duplicates Z: 17 15.344 2.004 1.003 0.542 1.000 1.000 CB 0.917 17 residues pruned to eliminate duplicates Z: 19 13.780 1.955 0.896 0.429 0.889 0.611 CB 1.062 19 residues pruned to eliminate duplicates Z: 28 19.685 1.978 0.843 0.380 0.963 0.630 CB 1.226 28 residues pruned to eliminate duplicates Z: 27 15.278 1.951 0.805 0.353 0.962 0.654 CB 1.037 27 residues pruned to eliminate duplicates Z: 21 20.256 2.059 0.960 0.439 0.950 0.750 CB 1.258 21 residues pruned to eliminate duplicates Z: 12 10.807 1.853 0.738 0.400 1.000 0.727 CB 1.124 12 residues pruned to eliminate duplicates Z: 10 11.162 2.006 0.634 0.417 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 9 15.566 2.142 0.727 0.466 1.000 0.750 CB 1.539 9 residues pruned to eliminate duplicates Z: 10 10.431 1.928 0.744 0.413 0.889 0.556 CB 1.274 10 residues pruned to eliminate duplicates Z: 11 8.662 1.914 0.659 0.317 0.800 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 18 9.742 1.914 0.519 0.382 0.824 0.706 CB 1.119 18 residues pruned to eliminate duplicates Z: 20 11.479 1.835 0.583 0.403 0.895 0.737 CB 1.122 18 residues pruned to eliminate duplicates Z: 6 5.553 1.623 0.536 0.358 1.000 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 9 6.045 1.788 0.281 0.497 0.875 0.625 CB 1.070 9 residues pruned to eliminate duplicates Z: 9 8.370 1.750 0.709 0.546 0.875 0.750 CB 1.082 9 residues pruned to eliminate duplicates Z: 13 12.132 1.722 0.981 0.535 0.833 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 12 13.876 1.865 0.829 0.613 1.000 0.818 CB 1.101 12 residues pruned to eliminate duplicates Z: 9 15.430 2.057 0.955 0.720 1.000 0.750 CA 1.112 9 residues pruned to eliminate duplicates Z: 12 12.842 1.840 0.933 0.518 0.818 0.727 CA 1.307 12 residues pruned to eliminate duplicates Z: 9 17.143 1.991 0.965 0.678 1.000 0.875 CA 1.316 9 residues pruned to eliminate duplicates Z: 22 14.161 1.885 0.737 0.501 0.905 0.762 CB 1.042 51 residues pruned to eliminate duplicates 6 0.881 1.447 1.339 0.294 0.600 0.400 CA 0.245 ? Z: 6 2.950 1.320 0.551 0.448 0.800 0.800 CA 0.849 6 residues pruned to eliminate duplicates Z: 15 9.966 1.776 0.479 0.407 0.857 0.429 CB 1.304 15 residues pruned to eliminate duplicates Z: 6 3.604 1.556 -0.008 0.426 1.000 0.600 C 1.128 6 residues pruned to eliminate duplicates Z: 16 8.251 1.745 0.292 0.438 0.933 0.533 CB 1.079 16 residues pruned to eliminate duplicates Z: 9 12.717 1.959 0.485 0.567 1.000 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 18 8.881 1.565 0.727 0.462 0.941 0.647 CA 0.881 18 residues pruned to eliminate duplicates Z: 23 11.192 1.741 0.327 0.499 0.909 0.636 CB 1.137 23 residues pruned to eliminate duplicates Z: 11 7.782 1.844 0.683 0.410 0.700 0.400 CA 1.245 11 residues pruned to eliminate duplicates Z: 32 20.803 1.873 0.729 0.534 0.903 0.645 CB 1.235 32 residues pruned to eliminate duplicates Z: 21 14.082 1.821 0.695 0.447 0.900 0.400 CA 1.196 21 residues pruned to eliminate duplicates Z: 19 14.658 1.788 0.801 0.454 0.889 0.556 CA 1.264 19 residues pruned to eliminate duplicates Z: 13 10.431 1.860 0.564 0.505 0.750 0.583 CB 1.373 13 residues pruned to eliminate duplicates Z: 11 11.718 1.858 0.694 0.598 0.900 0.700 CA 1.192 11 residues pruned to eliminate duplicates Z: 8 16.911 1.945 1.268 0.750 0.857 0.857 CB 1.353 8 residues pruned to eliminate duplicates Z: 13 13.727 1.763 0.833 0.564 0.833 0.667 CA 1.383 13 residues pruned to eliminate duplicates Z: 14 8.530 1.712 0.595 0.304 0.923 0.538 CB 1.167 14 residues pruned to eliminate duplicates Z: 14 8.288 1.894 0.346 0.393 0.846 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 22 14.732 1.866 0.476 0.510 0.905 0.619 CB 1.277 22 residues pruned to eliminate duplicates Z: 25 16.813 1.985 0.662 0.504 0.792 0.583 CB 1.308 25 residues pruned to eliminate duplicates Z: 27 13.193 1.800 0.500 0.432 0.962 0.423 CB 1.068 23 residues pruned to eliminate duplicates Z: 9 5.974 1.253 0.819 0.682 0.875 0.375 CB 0.896 Z: 6 5.104 1.611 0.855 0.406 0.800 0.600 CB 1.054 6 residues pruned to eliminate duplicates Z: 31 15.359 1.873 0.691 0.452 0.767 0.467 CB 1.213 47 residues pruned to eliminate duplicates Z: 6 6.639 1.671 0.814 0.407 1.000 0.400 CA 1.080 Z: 6 2.927 1.625 0.173 0.338 0.800 0.800 CA 1.025 6 residues pruned to eliminate duplicates Z: 25 16.319 1.905 0.546 0.509 0.917 0.625 CB 1.222 25 residues pruned to eliminate duplicates Z: 10 6.980 1.928 0.369 0.549 0.889 0.778 CA 0.946 16 residues pruned to eliminate duplicates Z: 19 9.633 1.773 0.337 0.385 0.889 0.556 CB 1.217 22 residues pruned to eliminate duplicates Z: 6 2.230 1.560 0.138 0.293 0.800 0.800 CA 0.885 6 residues pruned to eliminate duplicates Z: 15 8.615 1.781 0.413 0.406 0.857 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 22 10.413 1.948 0.405 0.284 0.810 0.667 CB 1.308 22 residues pruned to eliminate duplicates Z: 6 3.915 1.538 0.122 0.626 0.800 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 18 9.168 1.832 0.543 0.322 0.765 0.529 CB 1.251 24 residues pruned to eliminate duplicates Z: 25 15.832 1.995 0.580 0.376 0.833 0.625 CB 1.405 26 residues pruned to eliminate duplicates Z: 6 2.768 1.205 0.436 0.367 1.000 0.400 C 0.825 6 residues pruned to eliminate duplicates Z: 20 12.561 2.008 0.592 0.300 0.789 0.579 CB 1.428 20 residues pruned to eliminate duplicates Z: 14 9.618 1.952 0.594 0.376 0.692 0.538 CB 1.414 14 residues pruned to eliminate duplicates Z: 32 17.057 1.976 0.538 0.427 0.839 0.613 CB 1.296 32 residues pruned to eliminate duplicates Z: 40 17.061 1.961 0.404 0.361 0.846 0.667 CB 1.362 40 residues pruned to eliminate duplicates Z: 43 19.688 1.890 0.472 0.368 0.881 0.667 CB 1.429 43 residues pruned to eliminate duplicates Z: 18 12.236 1.895 0.638 0.492 0.765 0.647 CB 1.261 18 residues pruned to eliminate duplicates Z: 27 14.172 1.929 0.566 0.441 0.808 0.654 CB 1.211 27 residues pruned to eliminate duplicates Z: 9 9.874 1.896 0.430 0.608 0.875 0.750 CB 1.329 9 residues pruned to eliminate duplicates Z: 31 15.075 1.845 0.363 0.446 0.967 0.633 CB 1.196 30 residues pruned to eliminate duplicates Z: 6 4.848 1.811 0.240 0.321 1.000 0.800 CA 1.176 Z: 21 13.922 1.984 0.417 0.448 0.900 0.700 CB 1.298 28 residues pruned to eliminate duplicates Z: 6 3.605 1.710 0.303 0.402 1.000 0.400 CA 0.802 Z: 22 14.347 1.951 0.437 0.434 0.952 0.714 CB 1.256 28 residues pruned to eliminate duplicates Z: 19 18.086 1.984 0.701 0.548 1.000 0.833 CB 1.205 19 residues pruned to eliminate duplicates Z: 7 4.378 1.466 0.883 0.361 0.833 0.500 N 0.903 Z: 6 3.053 1.602 0.400 0.371 1.000 0.800 CB 0.699 6 residues pruned to eliminate duplicates Z: 21 17.802 2.098 0.696 0.487 0.950 0.750 CB 1.194 21 residues pruned to eliminate duplicates Z: 21 20.976 2.106 0.842 0.550 0.950 0.750 CB 1.213 21 residues pruned to eliminate duplicates Z: 20 17.658 2.048 0.690 0.512 0.947 0.737 CB 1.221 20 residues pruned to eliminate duplicates Z: 25 16.912 1.926 0.668 0.453 1.000 0.667 CB 1.128 25 residues pruned to eliminate duplicates Z: 20 17.839 2.099 0.711 0.500 0.947 0.684 CB 1.204 20 residues pruned to eliminate duplicates Z: 12 17.754 2.054 0.727 0.636 0.909 0.636 CB 1.462 12 residues pruned to eliminate duplicates Z: 12 21.418 2.055 0.954 0.737 0.909 0.818 CB 1.430 12 residues pruned to eliminate duplicates Z: 22 16.748 1.994 0.829 0.521 0.905 0.714 CB 1.085 22 residues pruned to eliminate duplicates Z: 24 16.875 1.925 0.851 0.526 0.870 0.783 CB 1.107 24 residues pruned to eliminate duplicates Z: 24 18.210 1.997 0.827 0.501 0.957 0.739 CB 1.087 24 residues pruned to eliminate duplicates Z: 22 17.435 1.964 0.900 0.531 0.905 0.810 CB 1.093 22 residues pruned to eliminate duplicates Z: 31 20.510 1.987 0.730 0.522 0.900 0.700 CB 1.184 28 residues pruned to eliminate duplicates Z: 7 2.661 1.423 0.488 0.365 0.833 0.333 CA 0.712 Z: 6 2.955 1.802 1.109 0.249 0.600 0.600 CA 0.774 6 residues pruned to eliminate duplicates Z: 19 12.394 2.013 0.434 0.334 0.889 0.667 CB 1.366 26 residues pruned to eliminate duplicates Z: 20 11.429 1.965 0.514 0.329 0.842 0.632 CB 1.262 20 residues pruned to eliminate duplicates Z: 11 9.429 2.128 0.404 0.290 0.800 0.400 CA 1.578 11 residues pruned to eliminate duplicates Z: 17 6.801 1.775 0.273 0.217 0.938 0.375 CB 1.119 17 residues pruned to eliminate duplicates Z: 21 11.282 1.925 0.454 0.399 0.850 0.650 CB 1.179 21 residues pruned to eliminate duplicates Z: 27 18.709 1.973 0.566 0.378 0.962 0.462 CB 1.407 27 residues pruned to eliminate duplicates Z: 25 13.696 1.843 0.511 0.371 0.917 0.500 CB 1.258 25 residues pruned to eliminate duplicates Z: 48 17.717 1.886 0.543 0.405 0.851 0.660 CB 1.153 48 residues pruned to eliminate duplicates Z: 13 10.038 1.771 0.581 0.434 1.000 0.667 CB 1.107 13 residues pruned to eliminate duplicates Z: 20 14.176 1.830 0.637 0.496 0.895 0.632 CB 1.218 20 residues pruned to eliminate duplicates Z: 26 12.751 1.919 0.393 0.378 0.840 0.640 CB 1.292 26 residues pruned to eliminate duplicates Z: 19 16.719 1.839 0.825 0.618 0.889 0.778 CB 1.181 19 residues pruned to eliminate duplicates Z: 11 8.853 1.757 0.654 0.590 1.000 0.600 CB 0.884 11 residues pruned to eliminate duplicates Z: 44 19.294 1.858 0.546 0.416 0.907 0.605 CB 1.233 44 residues pruned to eliminate duplicates Z: 24 12.061 1.746 0.601 0.452 0.826 0.652 CB 1.144 24 residues pruned to eliminate duplicates Z: 22 11.997 1.828 0.565 0.528 0.810 0.667 CB 1.099 22 residues pruned to eliminate duplicates Z: 28 15.285 1.895 0.489 0.480 0.926 0.741 CB 1.149 28 residues pruned to eliminate duplicates Z: 21 11.960 1.742 0.551 0.498 0.900 0.500 CB 1.102 21 residues pruned to eliminate duplicates Z: 11 6.689 1.754 0.362 0.566 0.800 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 21 14.465 1.813 0.706 0.533 0.900 0.700 CB 1.125 21 residues pruned to eliminate duplicates Z: 19 12.306 1.822 0.502 0.508 0.944 0.500 CB 1.114 19 residues pruned to eliminate duplicates Z: 19 11.180 1.769 0.672 0.465 0.833 0.611 CB 1.109 19 residues pruned to eliminate duplicates Z: 18 9.175 1.786 0.643 0.459 0.882 0.647 CB 0.897 18 residues pruned to eliminate duplicates Z: 26 14.979 1.867 0.618 0.469 0.880 0.560 CB 1.163 26 residues pruned to eliminate duplicates Z: 17 11.657 1.865 0.561 0.464 0.875 0.562 CB 1.187 17 residues pruned to eliminate duplicates Z: 22 12.235 1.872 0.612 0.454 0.857 0.571 CB 1.082 22 residues pruned to eliminate duplicates Z: 16 9.351 1.758 0.488 0.472 0.800 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 14 11.848 1.866 0.706 0.452 0.923 0.615 CA 1.175 14 residues pruned to eliminate duplicates Z: 8 8.764 1.910 0.511 0.470 0.857 0.429 C 1.380 8 residues pruned to eliminate duplicates Z: 11 8.269 1.639 0.600 0.516 0.900 0.400 C 1.091 11 residues pruned to eliminate duplicates Z: 21 7.032 1.682 0.287 0.453 0.850 0.550 CB 0.896 21 residues pruned to eliminate duplicates 300 residues left after pruning, divided into chains as follows: A: 14 B: 23 C: 67 D: 75 E: 25 F: 41 G: 55 CC for partial structure against native data = 34.37 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.294, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.339, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.410, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.417, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.424, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.433, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.436, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.439, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.441, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2890 peaks > 0.5 sigma used to seed fragment search Space for about 373 unique residues taking solvent into account 476 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 10.849 1.904 0.242 0.412 0.950 0.650 CB 1.183 B: 11 9.646 1.954 0.402 0.353 0.900 0.600 CB 1.451 C: 20 15.761 2.004 0.486 0.519 0.895 0.789 CB 1.332 19 residues pruned to eliminate duplicates D: 21 14.190 1.985 0.371 0.433 0.950 0.700 CB 1.316 21 residues pruned to eliminate duplicates E: 10 12.451 1.997 0.745 0.722 0.889 0.889 CA 1.097 F: 19 12.410 1.993 0.658 0.526 0.944 0.722 CB 0.914 G: 17 16.836 1.990 0.934 0.510 0.938 0.688 CB 1.154 H: 9 10.205 1.898 0.980 0.637 0.750 0.750 CA 1.126 I: 8 9.970 1.852 0.573 0.643 0.857 0.714 CA 1.320 J: 8 3.546 1.507 0.482 0.565 0.857 0.714 CB 0.657 K: 9 5.000 1.677 0.249 0.416 0.750 0.500 C 1.229 9 residues pruned to eliminate duplicates L: 18 12.187 1.814 0.683 0.455 0.882 0.588 CB 1.149 8 residues pruned to eliminate duplicates M: 8 5.698 1.798 0.053 0.653 0.857 0.714 CB 1.151 N: 7 9.243 1.945 0.992 0.583 0.833 0.667 CA 1.080 O: 8 6.046 1.780 0.475 0.706 0.857 0.714 CB 0.842 8 residues pruned to eliminate duplicates P: 33 23.189 1.941 0.793 0.535 0.938 0.656 CB 1.214 19 residues pruned to eliminate duplicates Q: 15 13.065 1.831 0.711 0.576 0.929 0.643 CB 1.116 8 residues pruned to eliminate duplicates R: 9 5.509 1.742 0.524 0.414 0.625 0.375 CB 1.285 6 residues pruned to eliminate duplicates S: 7 9.697 1.979 0.977 0.472 0.833 0.667 CA 1.248 7 residues pruned to eliminate duplicates T: 7 10.023 1.714 0.602 0.705 0.833 0.833 CA 1.485 8 residues pruned to eliminate duplicates U: 15 10.434 1.850 0.451 0.467 0.857 0.643 CA 1.253 V: 9 21.359 2.002 0.827 0.759 1.000 0.750 CA 1.640 9 residues pruned to eliminate duplicates W: 25 13.561 1.799 0.582 0.393 0.917 0.542 CA 1.188 X: 18 13.162 1.909 0.595 0.342 0.941 0.647 CA 1.324 12 residues pruned to eliminate duplicates Y: 10 16.379 1.958 0.603 0.740 0.889 0.778 CB 1.578 10 residues pruned to eliminate duplicates Z: 23 13.299 1.952 0.582 0.486 0.909 0.682 CB 1.025 23 residues pruned to eliminate duplicates Z: 11 13.008 1.975 0.624 0.510 0.900 0.600 CA 1.410 11 residues pruned to eliminate duplicates Z: 17 7.939 1.748 0.297 0.440 0.875 0.625 CB 1.064 Z: 13 14.165 1.751 0.940 0.666 1.000 0.750 CA 1.032 Z: 11 11.185 1.722 0.672 0.622 0.900 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 6 6.373 1.625 0.675 0.652 0.800 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 10 7.644 1.774 0.352 0.508 0.778 0.556 C 1.354 10 residues pruned to eliminate duplicates Z: 15 13.843 1.843 0.689 0.599 0.857 0.643 CB 1.261 15 residues pruned to eliminate duplicates Z: 21 9.759 1.840 0.577 0.313 0.800 0.500 CB 1.156 22 residues pruned to eliminate duplicates Z: 6 5.505 1.800 0.983 0.464 0.800 0.600 CB 0.894 6 residues pruned to eliminate duplicates Z: 7 3.390 1.802 0.423 0.453 0.833 0.500 CB 0.680 Z: 32 16.806 1.992 0.506 0.480 0.871 0.613 CB 1.179 31 residues pruned to eliminate duplicates Z: 12 10.042 1.982 0.292 0.504 0.909 0.636 CB 1.295 11 residues pruned to eliminate duplicates Z: 12 8.958 1.685 0.725 0.496 0.818 0.727 CB 1.140 12 residues pruned to eliminate duplicates Z: 14 8.845 1.656 0.805 0.363 0.846 0.538 CB 1.125 14 residues pruned to eliminate duplicates Z: 6 5.802 1.831 0.184 0.676 0.800 0.600 CA 1.271 6 residues pruned to eliminate duplicates Z: 41 14.550 1.889 0.427 0.395 0.825 0.625 CB 1.157 35 residues pruned to eliminate duplicates Z: 12 11.149 1.864 0.832 0.411 0.818 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 26 15.421 1.921 0.623 0.475 0.920 0.640 CB 1.103 26 residues pruned to eliminate duplicates Z: 10 11.097 1.852 0.640 0.522 0.889 0.667 CB 1.340 10 residues pruned to eliminate duplicates Z: 14 7.043 1.919 0.108 0.423 0.846 0.615 CB 1.177 14 residues pruned to eliminate duplicates Z: 10 4.294 1.620 0.543 0.408 0.778 0.778 CB 0.810 10 residues pruned to eliminate duplicates Z: 11 14.135 2.019 1.013 0.615 0.900 0.700 CB 1.095 12 residues pruned to eliminate duplicates Z: 10 11.459 1.597 0.970 0.490 1.000 0.667 CA 1.226 10 residues pruned to eliminate duplicates Z: 8 4.290 1.678 0.529 0.510 0.571 0.429 CA 1.095 Z: 28 13.673 1.951 0.526 0.479 0.852 0.593 CB 1.060 28 residues pruned to eliminate duplicates Z: 7 10.898 1.918 0.808 0.751 0.833 0.833 CB 1.231 7 residues pruned to eliminate duplicates Z: 40 15.987 1.875 0.442 0.369 0.795 0.615 CB 1.370 40 residues pruned to eliminate duplicates Z: 6 6.536 1.887 0.112 0.571 1.000 0.800 CA 1.300 6 residues pruned to eliminate duplicates Z: 24 13.972 2.068 0.396 0.406 0.870 0.783 CB 1.281 25 residues pruned to eliminate duplicates Z: 17 10.316 1.756 0.596 0.415 0.812 0.500 CA 1.238 7 residues pruned to eliminate duplicates Z: 21 13.280 1.941 0.476 0.530 0.900 0.700 CB 1.118 21 residues pruned to eliminate duplicates Z: 13 9.207 1.825 0.369 0.550 0.917 0.750 CB 1.105 Z: 10 3.489 1.621 0.266 0.334 0.667 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 22 19.374 2.006 0.882 0.498 0.905 0.762 CB 1.241 22 residues pruned to eliminate duplicates Z: 17 12.652 1.973 0.864 0.467 0.938 0.625 CB 0.948 17 residues pruned to eliminate duplicates Z: 11 12.474 1.850 0.848 0.607 0.900 0.700 CA 1.158 11 residues pruned to eliminate duplicates Z: 21 12.480 1.881 0.474 0.521 0.800 0.550 CB 1.231 22 residues pruned to eliminate duplicates Z: 14 7.974 1.737 0.429 0.421 0.846 0.462 CB 1.143 14 residues pruned to eliminate duplicates Z: 12 10.465 1.961 0.388 0.575 1.000 0.727 CA 1.078 16 residues pruned to eliminate duplicates Z: 15 3.556 1.554 0.344 0.338 0.786 0.643 CB 0.692 Z: 18 12.365 1.938 0.747 0.391 0.882 0.412 CB 1.128 12 residues pruned to eliminate duplicates Z: 15 9.392 1.727 0.574 0.448 0.929 0.714 CB 1.049 15 residues pruned to eliminate duplicates Z: 18 9.003 1.672 0.453 0.393 0.882 0.588 CB 1.140 18 residues pruned to eliminate duplicates Z: 12 8.862 1.767 0.397 0.476 0.818 0.636 CB 1.355 12 residues pruned to eliminate duplicates Z: 22 17.060 2.050 0.637 0.484 0.857 0.762 CB 1.316 22 residues pruned to eliminate duplicates Z: 9 10.053 2.014 0.860 0.415 0.750 0.625 CA 1.383 9 residues pruned to eliminate duplicates Z: 24 16.514 1.828 0.742 0.456 0.957 0.652 CA 1.183 21 residues pruned to eliminate duplicates Z: 22 17.236 1.939 0.491 0.585 0.857 0.524 CB 1.398 22 residues pruned to eliminate duplicates Z: 7 4.383 1.551 0.506 0.362 0.833 0.333 CA 1.066 Z: 22 14.387 1.811 0.657 0.461 0.952 0.571 CA 1.143 22 residues pruned to eliminate duplicates Z: 9 4.544 1.760 0.172 0.365 0.875 0.625 CB 1.029 15 residues pruned to eliminate duplicates Z: 25 14.965 1.906 0.420 0.444 0.917 0.583 CB 1.305 25 residues pruned to eliminate duplicates Z: 28 13.270 1.982 0.425 0.393 0.852 0.741 CB 1.189 28 residues pruned to eliminate duplicates Z: 22 18.143 1.830 0.697 0.514 1.000 0.571 CB 1.257 24 residues pruned to eliminate duplicates Z: 9 14.714 1.781 0.737 0.663 1.000 0.750 CA 1.446 9 residues pruned to eliminate duplicates Z: 6 6.432 2.052 0.369 0.511 0.800 0.800 CB 1.265 6 residues pruned to eliminate duplicates Z: 29 13.607 1.761 0.504 0.489 0.929 0.571 CA 1.057 21 residues pruned to eliminate duplicates Z: 10 6.068 1.942 0.373 0.418 0.667 0.556 CA 1.240 10 residues pruned to eliminate duplicates Z: 13 12.890 1.794 0.755 0.589 0.917 0.917 CB 1.184 13 residues pruned to eliminate duplicates Z: 32 11.897 1.737 0.459 0.424 0.871 0.516 CB 1.048 13 residues pruned to eliminate duplicates Z: 8 6.765 1.748 0.273 0.539 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 13 7.858 1.915 0.403 0.522 0.917 0.917 CB 0.901 13 residues pruned to eliminate duplicates Z: 9 9.825 1.768 0.776 0.574 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 31 14.744 1.863 0.531 0.430 0.933 0.733 CB 1.087 31 residues pruned to eliminate duplicates Z: 11 8.466 1.743 0.585 0.552 0.900 0.500 CB 1.023 11 residues pruned to eliminate duplicates Z: 10 2.720 1.541 0.182 0.246 0.556 0.222 CB 1.201 10 residues pruned to eliminate duplicates Z: 23 15.870 1.965 0.776 0.515 0.909 0.682 CB 1.052 23 residues pruned to eliminate duplicates Z: 10 8.199 1.533 0.836 0.525 1.000 0.556 CA 0.948 10 residues pruned to eliminate duplicates Z: 8 10.456 1.980 0.331 0.661 0.857 0.714 CA 1.508 8 residues pruned to eliminate duplicates Z: 13 7.221 1.821 0.581 0.491 0.917 0.583 CB 0.797 13 residues pruned to eliminate duplicates Z: 18 7.560 1.689 0.412 0.416 0.882 0.471 CB 0.951 18 residues pruned to eliminate duplicates Z: 10 5.932 1.687 0.248 0.414 1.000 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 23 17.487 1.927 0.637 0.545 0.909 0.773 CB 1.243 23 residues pruned to eliminate duplicates Z: 17 11.250 1.928 0.761 0.512 1.000 0.688 CB 0.819 17 residues pruned to eliminate duplicates Z: 7 8.279 1.733 0.454 0.658 0.833 0.833 CA 1.390 7 residues pruned to eliminate duplicates Z: 19 10.621 1.921 0.718 0.429 0.889 0.667 CB 0.919 19 residues pruned to eliminate duplicates Z: 8 7.266 1.709 0.306 0.681 1.000 0.571 CB 1.042 Z: 8 4.964 1.751 0.346 0.638 0.857 0.429 CB 0.816 8 residues pruned to eliminate duplicates Z: 21 10.606 1.798 0.534 0.342 0.850 0.400 CB 1.201 21 residues pruned to eliminate duplicates Z: 16 10.115 1.776 0.526 0.399 0.867 0.600 CA 1.238 16 residues pruned to eliminate duplicates Z: 19 14.759 1.991 0.382 0.536 0.889 0.722 CB 1.374 20 residues pruned to eliminate duplicates Z: 10 16.284 1.973 1.091 0.707 1.000 1.000 CA 1.090 11 residues pruned to eliminate duplicates Z: 6 4.379 1.497 0.125 0.535 1.000 0.800 CA 1.124 6 residues pruned to eliminate duplicates Z: 26 12.713 1.924 0.386 0.386 0.920 0.640 CB 1.170 27 residues pruned to eliminate duplicates Z: 22 16.628 2.009 0.428 0.500 0.952 0.714 CB 1.329 22 residues pruned to eliminate duplicates Z: 24 13.626 1.911 0.535 0.476 0.957 0.696 CB 1.038 24 residues pruned to eliminate duplicates Z: 6 7.788 1.804 1.079 0.485 0.800 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 10 5.944 1.875 0.184 0.352 0.778 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 15 8.225 1.775 0.456 0.505 0.929 0.571 CB 0.912 15 residues pruned to eliminate duplicates Z: 12 9.791 1.903 0.739 0.398 0.909 0.545 CB 1.092 12 residues pruned to eliminate duplicates Z: 13 13.538 1.929 0.394 0.617 1.000 0.667 CA 1.301 13 residues pruned to eliminate duplicates Z: 11 8.081 1.778 0.718 0.475 1.000 0.600 CB 0.858 11 residues pruned to eliminate duplicates Z: 9 9.065 2.073 0.560 0.404 0.750 0.750 CB 1.462 11 residues pruned to eliminate duplicates Z: 27 16.042 2.015 0.562 0.329 0.885 0.769 CB 1.363 27 residues pruned to eliminate duplicates Z: 27 9.463 1.782 0.453 0.327 0.808 0.654 CB 1.073 27 residues pruned to eliminate duplicates Z: 8 2.564 1.334 0.271 0.335 0.857 0.429 CA 0.798 8 residues pruned to eliminate duplicates Z: 6 12.337 2.127 1.057 0.673 0.800 0.800 CA 1.344 6 residues pruned to eliminate duplicates Z: 6 2.011 1.636 0.313 0.295 0.400 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 13 6.788 1.899 0.303 0.528 0.833 0.750 CB 0.924 13 residues pruned to eliminate duplicates Z: 27 10.452 1.760 0.445 0.468 0.846 0.692 CB 0.984 13 residues pruned to eliminate duplicates Z: 20 14.887 1.960 0.814 0.558 0.789 0.579 CB 1.150 20 residues pruned to eliminate duplicates Z: 12 6.079 1.739 0.646 0.453 0.818 0.545 CB 0.822 12 residues pruned to eliminate duplicates Z: 14 9.394 1.844 0.353 0.562 0.846 0.692 CB 1.162 14 residues pruned to eliminate duplicates Z: 45 17.105 1.809 0.430 0.443 0.909 0.614 CB 1.163 35 residues pruned to eliminate duplicates Z: 21 9.817 1.720 0.599 0.353 0.800 0.650 CB 1.169 19 residues pruned to eliminate duplicates Z: 32 15.958 1.795 0.611 0.443 0.871 0.677 CB 1.207 32 residues pruned to eliminate duplicates Z: 6 4.341 1.443 0.414 0.332 1.000 0.600 C 1.143 Z: 12 8.449 1.727 0.622 0.436 0.818 0.455 CB 1.187 12 residues pruned to eliminate duplicates Z: 28 20.412 1.797 0.878 0.526 0.963 0.630 CA 1.178 27 residues pruned to eliminate duplicates Z: 16 14.649 1.760 0.670 0.613 0.933 0.733 CA 1.239 15 residues pruned to eliminate duplicates Z: 12 9.039 1.679 0.244 0.492 1.000 0.727 CB 1.315 10 residues pruned to eliminate duplicates Z: 18 7.859 1.748 0.409 0.352 0.824 0.412 CB 1.102 18 residues pruned to eliminate duplicates Z: 10 12.942 2.067 0.522 0.475 1.000 0.778 CA 1.406 10 residues pruned to eliminate duplicates Z: 8 5.579 1.440 0.500 0.438 1.000 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 8 6.234 1.904 -0.084 0.606 1.000 0.714 CA 1.222 Z: 12 8.234 1.888 0.357 0.423 0.818 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 16 12.045 1.791 0.541 0.518 1.000 0.467 CB 1.107 17 residues pruned to eliminate duplicates Z: 12 9.762 1.740 0.645 0.610 0.909 0.727 CB 1.019 12 residues pruned to eliminate duplicates Z: 42 16.177 1.901 0.389 0.393 0.854 0.561 CB 1.254 37 residues pruned to eliminate duplicates Z: 6 4.440 1.557 0.479 0.434 1.000 0.400 CB 0.923 Z: 15 8.502 1.816 0.273 0.432 0.929 0.571 CB 1.136 15 residues pruned to eliminate duplicates Z: 8 14.864 1.875 0.646 0.802 1.000 0.857 CA 1.398 8 residues pruned to eliminate duplicates Z: 8 4.803 1.692 0.290 0.384 0.857 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 25 18.752 2.046 0.951 0.421 0.958 0.708 CB 1.087 27 residues pruned to eliminate duplicates Z: 25 15.721 1.916 0.543 0.450 0.958 0.542 CB 1.193 25 residues pruned to eliminate duplicates Z: 12 8.831 1.748 0.483 0.587 0.909 0.727 CA 1.040 12 residues pruned to eliminate duplicates Z: 22 13.536 1.778 0.757 0.433 0.857 0.667 CB 1.182 22 residues pruned to eliminate duplicates Z: 9 5.157 1.647 0.161 0.574 0.750 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 11.687 1.819 0.541 0.787 1.000 1.000 CB 1.224 8 residues pruned to eliminate duplicates Z: 9 10.988 2.005 0.625 0.719 1.000 0.875 CA 0.978 9 residues pruned to eliminate duplicates 6 1.989 1.338 0.408 0.302 0.600 0.600 C 0.982 ? Z: 11 15.107 1.837 0.678 0.799 0.900 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 7 3.012 1.646 0.522 0.444 0.667 0.500 CB 0.779 7 residues pruned to eliminate duplicates Z: 8 6.122 1.760 0.214 0.587 0.857 0.714 CA 1.162 8 residues pruned to eliminate duplicates Z: 11 4.813 1.519 0.268 0.414 0.800 0.500 CB 1.081 Z: 11 8.385 1.695 0.485 0.440 0.900 0.500 CA 1.245 12 residues pruned to eliminate duplicates 6 1.833 1.183 0.077 0.512 0.800 0.600 N 0.795 ? Z: 17 8.861 1.674 0.456 0.483 0.875 0.688 CB 1.058 15 residues pruned to eliminate duplicates Z: 25 17.583 1.770 0.696 0.471 0.958 0.625 CA 1.285 25 residues pruned to eliminate duplicates Z: 9 10.337 1.889 0.180 0.762 0.875 0.625 CA 1.485 9 residues pruned to eliminate duplicates Z: 8 7.405 1.857 0.623 0.582 0.714 0.571 CA 1.201 8 residues pruned to eliminate duplicates Z: 7 7.466 1.992 0.310 0.447 1.000 0.833 CB 1.233 7 residues pruned to eliminate duplicates Z: 19 9.916 1.880 0.349 0.462 0.889 0.667 CB 1.077 19 residues pruned to eliminate duplicates Z: 6 2.923 1.431 0.538 0.310 1.000 0.600 CB 0.734 Z: 13 7.815 1.563 0.541 0.552 0.750 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 8 12.373 1.844 0.521 0.810 1.000 1.000 CB 1.273 10 residues pruned to eliminate duplicates Z: 12 10.322 1.830 0.567 0.567 1.000 0.727 CA 1.017 12 residues pruned to eliminate duplicates Z: 9 3.412 1.492 0.406 0.344 0.875 0.625 CB 0.779 9 residues pruned to eliminate duplicates Z: 24 15.252 1.886 0.548 0.453 0.870 0.609 CB 1.315 24 residues pruned to eliminate duplicates 6 1.824 1.245 0.736 0.448 0.600 0.600 CB 0.664 ? Z: 11 6.997 1.868 0.617 0.438 0.900 0.600 CA 0.868 11 residues pruned to eliminate duplicates Z: 6 8.971 2.006 1.325 0.656 0.800 0.800 CB 0.930 6 residues pruned to eliminate duplicates Z: 9 3.786 1.361 0.242 0.500 0.875 0.750 C 0.904 Z: 19 16.094 2.006 0.589 0.492 0.833 0.667 CB 1.439 19 residues pruned to eliminate duplicates Z: 22 15.191 1.831 0.672 0.558 0.905 0.714 CB 1.131 23 residues pruned to eliminate duplicates Z: 9 3.667 1.748 0.583 0.398 0.625 0.625 CB 0.835 9 residues pruned to eliminate duplicates Z: 10 6.714 1.823 0.509 0.480 0.778 0.556 CB 1.067 10 residues pruned to eliminate duplicates Z: 11 6.800 1.678 0.651 0.403 0.800 0.700 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 6.550 1.843 0.200 0.510 0.900 0.500 CA 1.031 11 residues pruned to eliminate duplicates Z: 8 5.803 1.573 0.746 0.390 0.857 0.571 CB 1.047 Z: 19 16.043 1.825 0.803 0.500 0.944 0.722 CA 1.217 19 residues pruned to eliminate duplicates Z: 6 6.063 1.535 0.704 0.521 1.000 0.400 CA 1.016 15 residues pruned to eliminate duplicates Z: 9 10.008 1.744 0.897 0.712 0.875 0.750 CB 1.009 8 residues pruned to eliminate duplicates Z: 11 8.610 1.734 0.612 0.614 0.900 0.500 CB 0.972 11 residues pruned to eliminate duplicates Z: 13 7.745 1.777 0.070 0.555 0.917 0.750 CB 1.216 13 residues pruned to eliminate duplicates Z: 28 13.671 1.755 0.613 0.469 0.852 0.481 CA 1.126 28 residues pruned to eliminate duplicates 6 1.253 1.650 0.522 0.205 0.600 0.400 CB 0.527 ? Z: 17 9.711 1.646 0.294 0.541 0.875 0.625 CB 1.251 17 residues pruned to eliminate duplicates Z: 17 10.169 1.911 0.371 0.338 0.938 0.438 CB 1.235 19 residues pruned to eliminate duplicates 7 1.770 1.393 -0.012 0.536 1.000 0.667 CB 0.507 ? 6 1.410 1.396 -0.224 0.641 0.800 0.800 CB 0.638 ? Z: 11 5.202 1.383 0.452 0.466 0.900 0.700 CB 0.942 11 residues pruned to eliminate duplicates Z: 7 6.047 1.587 0.380 0.725 0.833 0.833 CA 1.105 7 residues pruned to eliminate duplicates 6 1.471 1.417 -0.113 0.481 0.800 0.600 CB 0.666 ? Z: 7 2.831 1.498 -0.079 0.363 1.000 0.333 CB 0.971 5 residues pruned to eliminate duplicates Z: 6 2.246 1.390 0.182 0.403 0.800 0.600 N 0.846 Z: 27 10.210 1.790 0.485 0.387 0.846 0.462 CB 1.004 19 residues pruned to eliminate duplicates Z: 10 7.487 2.016 0.299 0.424 0.778 0.778 CB 1.326 10 residues pruned to eliminate duplicates Z: 10 11.553 1.786 0.845 0.646 1.000 0.778 CA 1.020 10 residues pruned to eliminate duplicates Z: 12 11.068 1.791 1.016 0.658 0.818 0.818 CB 0.975 12 residues pruned to eliminate duplicates Z: 26 12.526 1.902 0.351 0.396 0.880 0.680 CB 1.237 26 residues pruned to eliminate duplicates Z: 24 5.741 1.606 0.415 0.289 0.826 0.565 CB 0.808 12 residues pruned to eliminate duplicates Z: 15 5.967 1.859 0.190 0.372 0.929 0.714 CB 0.890 15 residues pruned to eliminate duplicates Z: 6 2.275 1.697 0.006 0.465 0.800 0.400 CB 0.772 Z: 11 16.930 1.872 1.047 0.718 1.000 1.000 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 5.950 1.633 0.464 0.521 0.833 0.667 N 1.194 Z: 7 6.653 1.936 0.250 0.579 0.833 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 15 9.156 1.717 0.836 0.458 0.857 0.643 CA 0.946 15 residues pruned to eliminate duplicates Z: 8 5.174 1.727 0.751 0.439 0.857 0.571 CB 0.804 8 residues pruned to eliminate duplicates Z: 6 4.464 1.389 0.188 0.763 1.000 0.800 CA 0.958 6 residues pruned to eliminate duplicates Z: 6 4.959 1.297 0.897 0.716 1.000 0.800 CB 0.741 Z: 22 15.694 2.041 0.360 0.458 0.905 0.714 CB 1.422 22 residues pruned to eliminate duplicates Z: 12 8.902 1.703 0.480 0.546 0.909 0.818 CB 1.120 12 residues pruned to eliminate duplicates Z: 6 3.226 1.554 0.103 0.375 0.800 0.400 N 1.202 6 residues pruned to eliminate duplicates Z: 40 19.796 2.021 0.483 0.417 0.846 0.692 CB 1.363 13 residues pruned to eliminate duplicates Z: 11 10.317 1.882 0.528 0.598 0.900 0.800 CB 1.148 11 residues pruned to eliminate duplicates Z: 13 4.759 1.731 0.134 0.483 0.833 0.667 CB 0.854 13 residues pruned to eliminate duplicates Z: 8 4.356 1.552 0.018 0.535 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 7 3.385 1.508 0.544 0.156 0.833 0.167 CB 1.086 Z: 6 7.026 1.670 0.746 0.655 0.800 0.600 CA 1.167 6 residues pruned to eliminate duplicates 6 1.999 1.424 0.112 0.415 0.600 0.600 CA 1.028 ? Z: 22 14.677 1.831 0.674 0.568 0.905 0.810 CB 1.081 22 residues pruned to eliminate duplicates Z: 16 10.229 1.963 0.882 0.445 0.867 0.733 CB 0.873 16 residues pruned to eliminate duplicates Z: 36 15.781 1.896 0.509 0.484 0.857 0.571 CB 1.105 20 residues pruned to eliminate duplicates Z: 9 4.450 1.813 0.029 0.344 1.000 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 20 17.944 2.017 0.575 0.541 0.947 0.737 CB 1.314 20 residues pruned to eliminate duplicates Z: 9 12.097 1.851 0.626 0.834 1.000 0.750 CA 1.065 9 residues pruned to eliminate duplicates Z: 7 5.299 1.469 0.450 0.721 1.000 0.667 CB 0.832 7 1.549 1.366 0.089 0.111 0.833 0.333 CB 0.836 ? Z: 23 12.119 1.990 0.357 0.328 0.909 0.727 CB 1.272 23 residues pruned to eliminate duplicates Z: 6 3.387 1.321 0.356 0.740 1.000 0.600 N 0.682 Z: 9 13.655 1.863 0.870 0.662 0.875 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 7 5.773 1.685 0.661 0.645 0.833 0.667 CA 0.883 9 residues pruned to eliminate duplicates Z: 7 5.461 1.528 0.814 0.410 0.833 0.667 N 1.060 Z: 10 8.249 1.942 0.431 0.411 0.778 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 13 5.119 1.539 0.309 0.474 0.833 0.583 CA 0.904 13 residues pruned to eliminate duplicates Z: 10 17.806 2.031 0.858 0.521 1.000 0.667 CA 1.539 10 residues pruned to eliminate duplicates Z: 7 10.961 2.038 0.506 0.706 1.000 1.000 CB 1.209 7 residues pruned to eliminate duplicates 6 1.889 1.284 0.270 0.414 0.800 0.400 CA 0.708 ? Z: 21 13.725 1.877 0.370 0.494 0.900 0.700 CB 1.333 21 residues pruned to eliminate duplicates Z: 11 11.336 1.835 0.953 0.407 0.900 0.800 CA 1.225 Z: 7 3.480 1.715 0.384 0.514 0.833 0.333 CB 0.708 Z: 11 5.864 1.624 0.213 0.389 0.800 0.600 CA 1.324 11 residues pruned to eliminate duplicates Z: 10 3.727 1.622 0.331 0.332 0.556 0.333 CB 1.245 10 residues pruned to eliminate duplicates Z: 8 15.781 2.002 0.938 0.719 1.000 0.857 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 2.738 1.596 0.215 0.217 0.800 0.600 CB 1.101 Z: 10 4.307 1.531 0.418 0.377 0.889 0.556 CB 0.849 10 residues pruned to eliminate duplicates Z: 6 7.306 1.583 0.798 0.399 1.000 0.800 N 1.277 6 residues pruned to eliminate duplicates Z: 10 4.500 1.453 0.411 0.348 0.778 0.556 N 1.109 10 residues pruned to eliminate duplicates Z: 9 6.705 1.645 0.411 0.582 0.875 0.750 CA 1.079 9 residues pruned to eliminate duplicates 6 1.427 1.253 0.038 0.299 0.800 0.600 CB 0.767 ? Z: 13 5.047 1.899 0.301 0.300 0.833 0.500 CB 0.885 13 residues pruned to eliminate duplicates Z: 7 6.244 1.641 0.529 0.379 1.000 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 11 8.982 1.613 0.658 0.504 0.900 0.600 CA 1.175 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.950 1.333 1.075 0.276 0.800 0.400 CA 1.029 6 residues pruned to eliminate duplicates Z: 6 3.358 1.375 0.943 0.412 0.800 0.600 CA 0.770 6 residues pruned to eliminate duplicates Z: 11 14.458 1.993 0.931 0.569 0.900 0.900 CB 1.235 12 residues pruned to eliminate duplicates Z: 6 3.873 1.550 0.937 0.180 0.800 0.200 CB 1.060 6 residues pruned to eliminate duplicates Z: 15 16.030 1.869 0.968 0.567 0.929 0.786 CB 1.175 14 residues pruned to eliminate duplicates Z: 6 2.346 1.361 0.221 0.265 0.800 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 7 8.765 1.759 0.480 0.574 1.000 0.500 CA 1.280 7 residues pruned to eliminate duplicates Z: 25 17.021 1.883 0.647 0.483 0.917 0.625 CB 1.243 25 residues pruned to eliminate duplicates Z: 6 5.216 1.962 0.449 0.324 1.000 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 13 13.711 1.984 0.454 0.533 1.000 0.667 CB 1.328 13 residues pruned to eliminate duplicates Z: 25 18.346 1.857 0.733 0.470 0.917 0.625 CB 1.308 24 residues pruned to eliminate duplicates Z: 6 4.221 1.466 0.688 0.386 1.000 1.000 CA 0.861 6 residues pruned to eliminate duplicates Z: 12 15.544 2.016 0.740 0.536 1.000 0.818 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 16.248 1.931 0.669 0.568 1.000 0.692 CA 1.310 14 residues pruned to eliminate duplicates Z: 7 4.045 1.282 0.580 0.471 1.000 0.667 C 0.840 7 residues pruned to eliminate duplicates Z: 16 12.704 1.793 0.609 0.449 1.000 0.533 CA 1.198 16 residues pruned to eliminate duplicates Z: 6 2.146 1.496 -0.054 0.267 1.000 0.600 CB 0.884 6 residues pruned to eliminate duplicates Z: 17 12.700 1.977 0.761 0.462 0.812 0.625 CB 1.167 17 residues pruned to eliminate duplicates Z: 14 15.592 1.862 0.905 0.537 1.000 0.692 CA 1.175 14 residues pruned to eliminate duplicates Z: 14 17.052 1.956 0.799 0.554 1.000 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 11 12.122 1.991 0.839 0.650 0.900 0.800 CA 1.011 11 residues pruned to eliminate duplicates Z: 29 17.110 1.852 0.732 0.442 0.929 0.536 CB 1.153 29 residues pruned to eliminate duplicates Z: 12 13.092 1.951 0.648 0.471 1.000 0.545 CA 1.264 12 residues pruned to eliminate duplicates Z: 11 13.236 2.035 0.643 0.471 0.900 0.500 CA 1.433 11 residues pruned to eliminate duplicates Z: 17 10.924 1.889 0.688 0.394 0.812 0.500 CB 1.179 17 residues pruned to eliminate duplicates Z: 15 10.350 1.908 0.489 0.436 0.857 0.714 CB 1.214 15 residues pruned to eliminate duplicates Z: 6 3.140 1.410 0.220 0.419 1.000 0.800 CB 0.889 6 residues pruned to eliminate duplicates Z: 18 14.956 1.942 0.856 0.511 0.824 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 6 2.555 1.623 0.602 0.100 0.600 0.400 C 1.221 5 residues pruned to eliminate duplicates Z: 6 4.086 1.525 0.693 0.299 0.800 0.600 CA 1.108 6 residues pruned to eliminate duplicates Z: 19 14.057 1.963 0.849 0.346 0.889 0.500 CB 1.213 19 residues pruned to eliminate duplicates Z: 19 16.074 2.006 0.867 0.394 0.889 0.444 CB 1.273 19 residues pruned to eliminate duplicates Z: 17 14.323 2.063 0.853 0.400 0.875 0.688 CB 1.189 17 residues pruned to eliminate duplicates Z: 20 13.018 1.923 0.790 0.347 0.947 0.579 CB 1.082 20 residues pruned to eliminate duplicates Z: 17 9.696 2.021 0.799 0.333 0.812 0.625 CB 0.985 17 residues pruned to eliminate duplicates Z: 19 10.713 1.950 0.709 0.308 0.778 0.444 CB 1.206 19 residues pruned to eliminate duplicates Z: 19 8.915 1.940 0.794 0.343 0.833 0.722 CB 0.860 19 residues pruned to eliminate duplicates Z: 18 7.335 1.835 0.663 0.399 0.882 0.588 CB 0.735 18 residues pruned to eliminate duplicates Z: 21 11.625 1.869 0.721 0.363 0.800 0.600 CB 1.171 21 residues pruned to eliminate duplicates Z: 30 13.292 1.826 0.720 0.303 0.897 0.517 CB 1.091 30 residues pruned to eliminate duplicates Z: 9 11.305 2.056 0.682 0.582 0.875 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 17 8.969 1.851 0.922 0.463 1.000 0.750 CB 0.654 17 residues pruned to eliminate duplicates Z: 27 16.829 1.933 0.884 0.372 0.885 0.615 CB 1.175 27 residues pruned to eliminate duplicates Z: 17 8.087 1.749 0.569 0.253 0.812 0.375 CB 1.204 17 residues pruned to eliminate duplicates Z: 12 10.676 2.001 0.945 0.260 0.727 0.545 CB 1.495 12 residues pruned to eliminate duplicates Z: 10 13.959 2.002 0.719 0.471 1.000 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 18 11.346 1.872 0.537 0.419 0.882 0.471 CB 1.179 18 residues pruned to eliminate duplicates Z: 6 6.284 1.436 0.948 0.617 0.800 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 25 9.432 1.849 0.485 0.242 0.833 0.417 CB 1.134 25 residues pruned to eliminate duplicates Z: 17 12.751 1.945 0.580 0.456 0.938 0.500 CB 1.158 18 residues pruned to eliminate duplicates Z: 6 3.086 1.656 0.361 0.279 0.800 0.400 CB 0.983 6 residues pruned to eliminate duplicates Z: 21 17.105 1.925 0.764 0.525 0.850 0.750 CB 1.293 21 residues pruned to eliminate duplicates Z: 13 13.876 1.706 0.773 0.564 0.917 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 11 15.366 1.930 0.865 0.640 0.900 0.800 CA 1.316 11 residues pruned to eliminate duplicates Z: 10 10.612 1.859 0.885 0.556 0.778 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 6.680 1.851 0.133 0.493 0.875 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 22 19.847 1.907 0.887 0.528 0.857 0.714 CB 1.366 22 residues pruned to eliminate duplicates Z: 6 5.330 1.699 0.517 0.390 1.000 0.400 CB 1.039 6 residues pruned to eliminate duplicates Z: 11 15.809 1.874 1.074 0.661 0.900 0.900 CB 1.231 12 residues pruned to eliminate duplicates Z: 6 4.943 1.351 1.089 0.429 1.000 0.600 CA 0.843 6 residues pruned to eliminate duplicates Z: 12 10.340 1.882 0.885 0.626 0.818 0.818 CA 0.954 12 residues pruned to eliminate duplicates Z: 18 12.518 1.783 1.091 0.462 0.765 0.588 CB 1.107 10 residues pruned to eliminate duplicates Z: 6 4.607 1.358 1.197 0.448 1.000 0.600 CA 0.729 Z: 6 4.133 1.661 0.237 0.426 1.000 0.600 C 0.972 6 residues pruned to eliminate duplicates Z: 17 7.173 1.871 0.650 0.391 0.812 0.500 CB 0.802 17 residues pruned to eliminate duplicates Z: 20 12.031 1.769 0.787 0.454 0.737 0.684 CB 1.243 20 residues pruned to eliminate duplicates Z: 36 12.146 1.813 0.399 0.252 0.943 0.600 CB 1.142 36 residues pruned to eliminate duplicates Z: 29 13.773 1.870 0.496 0.362 0.821 0.643 CB 1.313 29 residues pruned to eliminate duplicates Z: 35 21.027 1.952 0.692 0.465 0.912 0.588 CB 1.241 35 residues pruned to eliminate duplicates Z: 36 11.885 1.757 0.479 0.385 0.829 0.543 CB 1.054 36 residues pruned to eliminate duplicates Z: 19 16.949 1.917 0.742 0.441 0.889 0.556 CB 1.430 19 residues pruned to eliminate duplicates Z: 18 14.174 1.935 0.605 0.370 0.882 0.588 CB 1.441 18 residues pruned to eliminate duplicates Z: 24 9.378 1.804 0.519 0.390 0.783 0.565 CB 1.025 24 residues pruned to eliminate duplicates Z: 12 11.385 1.673 0.765 0.504 0.909 0.545 CA 1.274 12 residues pruned to eliminate duplicates Z: 7 3.979 1.407 0.533 0.337 0.833 0.167 CB 1.080 7 residues pruned to eliminate duplicates Z: 24 12.233 1.747 0.586 0.428 0.870 0.478 CB 1.141 24 residues pruned to eliminate duplicates Z: 25 10.411 1.755 0.435 0.406 0.792 0.542 CB 1.176 25 residues pruned to eliminate duplicates Z: 22 10.527 1.758 0.565 0.406 0.810 0.476 CB 1.139 31 residues pruned to eliminate duplicates Z: 6 3.814 1.570 0.306 0.394 0.800 0.400 CA 1.162 Z: 6 2.905 1.566 0.760 0.274 0.800 0.200 CA 0.762 Z: 6 3.170 1.782 0.167 0.389 0.800 0.200 CA 0.958 6 residues pruned to eliminate duplicates Z: 11 7.053 1.795 -0.021 0.503 1.000 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 8.167 1.772 0.325 0.537 0.917 0.500 CB 1.057 13 residues pruned to eliminate duplicates Z: 14 9.488 1.722 0.533 0.522 0.846 0.615 CB 1.152 14 residues pruned to eliminate duplicates Z: 41 16.257 1.874 0.336 0.403 0.925 0.575 CB 1.229 45 residues pruned to eliminate duplicates Z: 6 3.067 1.643 0.564 0.175 0.800 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 27 12.322 1.842 0.538 0.358 0.846 0.500 CB 1.176 27 residues pruned to eliminate duplicates Z: 24 17.459 1.980 0.436 0.567 0.957 0.565 CB 1.255 24 residues pruned to eliminate duplicates Z: 23 12.559 1.888 0.320 0.480 0.909 0.636 CB 1.206 23 residues pruned to eliminate duplicates Z: 13 7.896 1.935 0.531 0.337 0.833 0.333 CB 1.104 13 residues pruned to eliminate duplicates Z: 22 17.510 1.981 0.618 0.520 0.952 0.667 CB 1.227 22 residues pruned to eliminate duplicates Z: 6 4.829 1.598 0.155 0.409 1.000 0.400 C 1.287 Z: 22 11.834 1.897 0.416 0.409 0.905 0.571 CB 1.168 22 residues pruned to eliminate duplicates Z: 25 12.265 1.883 0.465 0.408 0.792 0.500 CB 1.263 25 residues pruned to eliminate duplicates Z: 11 4.528 1.701 0.206 0.246 1.000 0.500 CB 0.936 11 residues pruned to eliminate duplicates Z: 11 11.508 1.892 0.540 0.413 1.000 0.600 CA 1.369 11 residues pruned to eliminate duplicates Z: 25 16.964 1.882 0.800 0.469 0.875 0.625 CB 1.206 25 residues pruned to eliminate duplicates Z: 12 11.868 1.835 0.656 0.534 0.909 0.636 CA 1.252 12 residues pruned to eliminate duplicates Z: 24 17.010 1.895 0.578 0.543 0.913 0.565 CB 1.245 24 residues pruned to eliminate duplicates Z: 26 16.219 1.845 0.486 0.500 0.960 0.520 CB 1.232 26 residues pruned to eliminate duplicates Z: 7 7.531 1.710 0.613 0.419 1.000 0.667 CA 1.213 7 residues pruned to eliminate duplicates Z: 13 9.936 1.809 0.670 0.564 0.750 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 25 18.500 1.924 0.615 0.536 0.917 0.583 CB 1.280 25 residues pruned to eliminate duplicates Z: 13 12.206 1.829 0.553 0.545 0.917 0.667 CA 1.295 13 residues pruned to eliminate duplicates Z: 41 18.018 1.967 0.475 0.344 0.850 0.525 CB 1.368 39 residues pruned to eliminate duplicates Z: 7 5.528 1.573 0.568 0.411 1.000 0.833 CA 1.005 7 residues pruned to eliminate duplicates Z: 20 17.123 2.077 0.594 0.401 0.947 0.684 CB 1.390 20 residues pruned to eliminate duplicates Z: 24 15.445 1.889 0.538 0.483 0.870 0.609 CB 1.297 24 residues pruned to eliminate duplicates Z: 21 14.448 1.982 0.296 0.484 0.950 0.800 CB 1.346 21 residues pruned to eliminate duplicates Z: 19 16.323 2.039 0.535 0.499 0.889 0.611 CB 1.385 19 residues pruned to eliminate duplicates Z: 24 14.087 1.872 0.520 0.407 0.913 0.696 CB 1.246 24 residues pruned to eliminate duplicates Z: 23 14.991 1.897 0.537 0.494 0.864 0.682 CB 1.277 23 residues pruned to eliminate duplicates Z: 21 18.007 2.027 0.578 0.457 0.950 0.700 CB 1.384 21 residues pruned to eliminate duplicates Z: 19 16.105 2.071 0.585 0.484 0.833 0.722 CB 1.410 19 residues pruned to eliminate duplicates Z: 16 14.949 2.038 0.484 0.553 0.933 0.867 CB 1.299 16 residues pruned to eliminate duplicates Z: 24 13.823 2.146 0.344 0.361 0.870 0.696 CB 1.335 24 residues pruned to eliminate duplicates Z: 28 14.042 2.010 0.333 0.307 0.963 0.667 CB 1.298 28 residues pruned to eliminate duplicates Z: 10 5.394 2.149 0.225 0.210 0.667 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 22 10.450 2.035 0.271 0.254 0.857 0.524 CB 1.364 22 residues pruned to eliminate duplicates Z: 11 7.735 2.068 0.455 0.326 0.800 0.800 CB 1.230 11 residues pruned to eliminate duplicates Z: 24 12.727 1.977 0.346 0.398 0.783 0.609 CB 1.419 14 residues pruned to eliminate duplicates Z: 6 4.137 1.599 0.095 0.429 1.000 0.400 C 1.136 Z: 7 6.761 1.563 0.715 0.471 1.000 0.500 CA 1.061 Z: 7 2.994 1.484 -0.001 0.522 1.000 0.833 CA 0.807 Z: 6 4.343 1.616 0.534 0.384 1.000 0.400 CA 0.887 4 residues pruned to eliminate duplicates Z: 23 15.976 2.012 0.681 0.457 0.955 0.591 CB 1.102 32 residues pruned to eliminate duplicates Z: 20 17.223 1.982 0.961 0.536 0.895 0.684 CB 1.097 20 residues pruned to eliminate duplicates Z: 23 18.069 1.989 0.865 0.499 0.909 0.818 CB 1.143 23 residues pruned to eliminate duplicates Z: 23 16.998 1.965 0.667 0.527 0.909 0.682 CB 1.185 23 residues pruned to eliminate duplicates Z: 22 19.950 2.038 0.881 0.524 0.952 0.714 CB 1.165 22 residues pruned to eliminate duplicates Z: 21 18.546 2.002 0.857 0.554 0.900 0.800 CB 1.175 21 residues pruned to eliminate duplicates Z: 24 16.481 1.943 0.832 0.496 0.913 0.739 CB 1.062 24 residues pruned to eliminate duplicates Z: 30 20.981 1.980 0.727 0.484 1.000 0.690 CB 1.158 30 residues pruned to eliminate duplicates Z: 23 20.755 2.020 0.821 0.570 0.955 0.773 CB 1.178 23 residues pruned to eliminate duplicates Z: 23 17.211 1.992 0.710 0.545 0.955 0.682 CB 1.080 23 residues pruned to eliminate duplicates Z: 31 19.634 2.034 0.570 0.500 0.933 0.700 CB 1.203 76 residues pruned to eliminate duplicates Z: 32 17.319 1.969 0.517 0.507 0.903 0.613 CB 1.145 32 residues pruned to eliminate duplicates Z: 9 6.723 1.964 0.168 0.516 0.625 0.375 CA 1.632 9 residues pruned to eliminate duplicates Z: 15 10.299 1.820 0.421 0.394 1.000 0.929 CB 1.190 26 residues pruned to eliminate duplicates Z: 15 8.850 1.761 0.339 0.404 0.929 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 14 8.428 1.883 0.253 0.380 1.000 0.538 CB 1.126 14 residues pruned to eliminate duplicates Z: 15 7.689 1.772 0.421 0.404 0.786 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 11 8.672 1.997 0.299 0.384 0.800 0.600 CA 1.494 11 residues pruned to eliminate duplicates Z: 8 11.460 2.005 0.542 0.427 1.000 0.714 CB 1.512 8 residues pruned to eliminate duplicates Z: 15 7.977 1.873 0.448 0.256 0.786 0.429 CA 1.324 15 residues pruned to eliminate duplicates Z: 22 10.222 1.746 0.374 0.297 0.952 0.429 CB 1.226 22 residues pruned to eliminate duplicates 6 1.797 1.292 0.126 0.334 1.000 0.800 CA 0.662 ? Z: 7 4.088 1.446 0.401 0.410 1.000 0.500 CA 0.905 Z: 6 2.222 1.620 0.483 0.206 0.600 0.200 CA 0.977 278 residues left after pruning, divided into chains as follows: A: 14 B: 23 C: 32 D: 32 E: 32 F: 17 G: 31 H: 41 I: 50 J: 6 CC for partial structure against native data = 32.73 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.315, Connect. = 0.648 for dens.mod. cycle 1 = 0.319, Contrast = 0.362, Connect. = 0.670 for dens.mod. cycle 2 = 0.321, Contrast = 0.457, Connect. = 0.737 for dens.mod. cycle 3 = 0.321, Contrast = 0.453, Connect. = 0.737 for dens.mod. cycle 4 = 0.321, Contrast = 0.462, Connect. = 0.739 for dens.mod. cycle 5 = 0.321, Contrast = 0.461, Connect. = 0.740 for dens.mod. cycle 6 = 0.321, Contrast = 0.466, Connect. = 0.742 for dens.mod. cycle 7 = 0.321, Contrast = 0.468, Connect. = 0.743 for dens.mod. cycle 8 = 0.321, Contrast = 0.471, Connect. = 0.743 for dens.mod. cycle 9 = 0.321, Contrast = 0.472, Connect. = 0.744 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.79 - 3.03 - 2.66 - 2.42 - 2.26 - 2.13 - 2.02 - 1.94 - 1.87 - 1.81 0.745 0.706 0.661 0.671 0.685 0.677 0.636 0.573 0.560 0.540 0.942 0.903 0.871 0.873 0.888 0.881 0.839 0.805 0.788 0.747 N 2768 2775 2750 2830 2646 2779 2998 2644 2687 2657 Estimated mean FOM = 0.646 Pseudo-free CC = 64.38 % Best trace (cycle 1 with CC 36.98%) was saved as ./2fqp-1.8-parrot-hancs/2fqp-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.0 - FFTs and peak-searches 9.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 1515.1 - Tripeptide search 2906.2 - Chain tracing 0.0 - NCS analysis 10.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:57:26 Total time: 4444.12 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 74.41 Used memory is bytes: 5463400