null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:13:37 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.ins Phases from ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.phi Native data from ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.hkl Listing output to ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.lst Phases output to ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 24751 Reflections read from file ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.phi 24751 Reflections read from file ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.hkl 24751 Unique data, highest resolution = 1.840 Angstroms Anisotropic scaling: intensities multiplied by 0.000475h^2 -0.000072k^2 -0.000045l^2 +0.000000kl +0.000000hl +0.000000hk 34 Reflections with d > 2.040 and 0 in range 2.040 > d > 1.840 added Density sharpening factor set to 0.99 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.700 = 0.300, Contrast = 0.292, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.358, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.468, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1253 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 16.600 1.896 1.001 0.554 0.867 0.600 CB 1.237 B: 21 25.960 2.139 1.164 0.562 0.850 0.550 CB 1.389 16 residues pruned to eliminate duplicates C: 47 28.871 2.018 1.018 0.497 0.870 0.587 CB 1.206 D: 13 13.864 1.969 1.019 0.576 0.917 0.667 CB 1.020 7 residues pruned to eliminate duplicates E: 15 10.841 1.889 0.512 0.369 0.857 0.571 CB 1.362 F: 8 8.952 2.059 0.712 0.436 0.714 0.571 CA 1.435 8 residues pruned to eliminate duplicates G: 12 15.858 2.073 0.923 0.600 0.818 0.727 CB 1.333 13 residues pruned to eliminate duplicates H: 13 10.251 1.975 0.400 0.497 0.750 0.417 CB 1.432 13 residues pruned to eliminate duplicates I: 33 16.989 1.921 0.690 0.422 0.781 0.469 CB 1.284 33 residues pruned to eliminate duplicates J: 41 25.412 2.084 0.844 0.467 0.850 0.550 CB 1.271 31 residues pruned to eliminate duplicates K: 24 16.695 1.989 0.705 0.496 0.870 0.565 CB 1.185 24 residues pruned to eliminate duplicates L: 28 20.033 1.975 0.735 0.456 0.889 0.630 CB 1.323 15 residues pruned to eliminate duplicates M: 13 20.234 2.115 1.026 0.728 0.917 0.667 CB 1.212 12 residues pruned to eliminate duplicates N: 30 17.437 1.833 0.750 0.470 0.862 0.517 CB 1.207 30 residues pruned to eliminate duplicates O: 7 12.698 2.053 0.912 0.662 1.000 0.667 CB 1.137 7 residues pruned to eliminate duplicates P: 19 10.486 1.997 0.714 0.292 0.778 0.278 CB 1.172 Q: 8 10.009 1.919 0.919 0.622 0.857 0.714 CB 1.068 8 residues pruned to eliminate duplicates R: 19 17.359 1.986 1.031 0.467 0.778 0.611 CB 1.348 S: 11 21.389 2.204 1.052 0.648 1.000 0.600 CB 1.303 11 residues pruned to eliminate duplicates T: 22 16.742 1.977 0.608 0.465 0.905 0.571 CB 1.316 22 residues pruned to eliminate duplicates U: 19 22.187 2.022 0.971 0.535 0.889 0.611 CB 1.427 20 residues pruned to eliminate duplicates V: 23 14.929 2.048 0.760 0.408 0.864 0.545 CB 1.126 19 residues pruned to eliminate duplicates W: 24 19.699 1.959 0.769 0.485 0.913 0.565 CB 1.318 20 residues pruned to eliminate duplicates X: 11 10.087 1.936 0.734 0.411 0.800 0.500 CB 1.304 11 residues pruned to eliminate duplicates Y: 29 22.253 2.000 0.897 0.462 0.857 0.464 CB 1.345 29 residues pruned to eliminate duplicates Z: 22 14.528 1.936 0.754 0.395 0.810 0.714 CB 1.288 Z: 14 17.933 2.116 0.801 0.540 0.923 0.538 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 18.441 2.123 0.960 0.522 0.857 0.643 CB 1.352 15 residues pruned to eliminate duplicates Z: 30 16.558 1.941 0.669 0.432 0.828 0.483 CB 1.231 23 residues pruned to eliminate duplicates Z: 16 16.932 1.941 1.131 0.563 0.800 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 9 11.453 1.844 0.622 0.703 0.875 0.750 CB 1.286 9 residues pruned to eliminate duplicates Z: 39 24.623 2.023 0.887 0.483 0.842 0.553 CB 1.264 33 residues pruned to eliminate duplicates Z: 43 22.320 1.911 0.736 0.491 0.857 0.524 CB 1.222 31 residues pruned to eliminate duplicates Z: 23 19.003 1.897 0.779 0.586 0.818 0.500 CB 1.352 22 residues pruned to eliminate duplicates Z: 52 28.024 1.968 0.722 0.529 0.882 0.608 CB 1.276 27 residues pruned to eliminate duplicates Z: 23 14.239 1.955 0.588 0.468 0.818 0.636 CB 1.234 23 residues pruned to eliminate duplicates Z: 9 5.821 1.760 0.124 0.452 0.875 0.875 CB 1.249 Z: 20 12.600 2.081 0.736 0.304 0.789 0.474 CB 1.260 17 residues pruned to eliminate duplicates Z: 32 17.420 2.066 0.759 0.371 0.806 0.484 CB 1.226 39 residues pruned to eliminate duplicates Z: 24 12.026 1.825 0.482 0.546 0.957 0.696 CB 0.927 Z: 17 12.191 1.908 0.631 0.547 0.812 0.625 CB 1.152 17 residues pruned to eliminate duplicates Z: 9 5.387 1.690 0.575 0.374 0.750 0.625 CB 1.091 9 residues pruned to eliminate duplicates Z: 16 12.426 1.929 0.606 0.520 0.867 0.667 CB 1.171 16 residues pruned to eliminate duplicates Z: 18 14.906 1.928 0.694 0.549 0.824 0.647 CB 1.281 18 residues pruned to eliminate duplicates Z: 23 26.206 1.954 1.032 0.635 0.955 0.636 CB 1.299 29 residues pruned to eliminate duplicates Z: 10 15.158 2.005 0.904 0.686 0.889 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 41 26.337 2.048 0.865 0.453 0.875 0.550 CB 1.307 41 residues pruned to eliminate duplicates Z: 7 9.700 1.714 0.677 0.786 1.000 0.833 CB 1.071 7 residues pruned to eliminate duplicates Z: 21 12.296 1.834 0.924 0.487 0.850 0.450 CB 0.929 21 residues pruned to eliminate duplicates Z: 14 19.390 2.115 0.770 0.563 0.923 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 18 15.467 1.965 0.861 0.416 0.824 0.353 CB 1.360 18 residues pruned to eliminate duplicates Z: 6 7.734 2.068 0.226 0.721 1.000 0.600 CB 1.117 6 residues pruned to eliminate duplicates 6 1.548 1.772 -0.474 0.616 0.600 0.400 CB 1.109 ? Z: 10 17.785 1.897 0.910 0.726 1.000 0.778 CB 1.335 9 residues pruned to eliminate duplicates Z: 33 19.573 1.825 0.556 0.473 0.969 0.656 CB 1.293 31 residues pruned to eliminate duplicates Z: 13 5.151 1.651 0.307 0.427 0.833 0.500 CB 0.892 13 residues pruned to eliminate duplicates Z: 7 5.728 1.641 0.629 0.511 0.667 0.667 C 1.298 7 residues pruned to eliminate duplicates Z: 25 15.694 1.801 0.766 0.504 0.958 0.625 CB 1.046 25 residues pruned to eliminate duplicates Z: 24 19.831 1.969 0.900 0.486 0.913 0.652 CB 1.229 24 residues pruned to eliminate duplicates Z: 22 15.046 1.884 0.522 0.459 1.000 0.667 CB 1.194 14 residues pruned to eliminate duplicates Z: 22 17.145 2.014 0.690 0.507 0.857 0.667 CB 1.274 23 residues pruned to eliminate duplicates Z: 10 5.990 1.768 0.121 0.397 0.778 0.444 CB 1.444 9 residues pruned to eliminate duplicates Z: 8 5.316 1.784 -0.072 0.793 0.857 0.714 CB 1.095 Z: 8 4.393 1.802 0.342 0.378 0.714 0.429 CB 1.095 8 residues pruned to eliminate duplicates Z: 13 8.031 1.498 0.626 0.481 0.833 0.583 O 1.164 13 residues pruned to eliminate duplicates Z: 10 9.992 1.843 0.441 0.455 0.889 0.556 CB 1.477 10 residues pruned to eliminate duplicates Z: 23 14.047 1.924 0.509 0.408 0.955 0.636 CB 1.190 22 residues pruned to eliminate duplicates Z: 12 21.579 2.002 1.175 0.729 0.909 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 16 20.041 2.090 0.877 0.578 0.933 0.733 CB 1.312 16 residues pruned to eliminate duplicates Z: 10 12.970 1.852 0.909 0.568 0.889 0.556 CB 1.289 10 residues pruned to eliminate duplicates Z: 24 16.338 1.917 0.681 0.538 0.826 0.652 CB 1.233 24 residues pruned to eliminate duplicates Z: 26 14.858 1.898 0.836 0.384 0.840 0.440 CB 1.149 26 residues pruned to eliminate duplicates Z: 74 32.164 1.942 0.728 0.498 0.904 0.644 CB 1.243 71 residues pruned to eliminate duplicates Z: 19 15.396 1.976 0.728 0.518 0.833 0.611 CB 1.253 19 residues pruned to eliminate duplicates Z: 22 13.588 1.934 0.795 0.375 0.810 0.571 CB 1.206 22 residues pruned to eliminate duplicates Z: 9 9.270 1.694 0.794 0.535 1.000 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 6 11.776 1.845 0.758 0.741 1.000 0.800 CA 1.308 6 residues pruned to eliminate duplicates Z: 11 9.521 1.963 1.001 0.419 0.700 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 11 9.796 1.934 1.247 0.390 0.700 0.600 CB 1.145 11 residues pruned to eliminate duplicates Z: 19 9.446 1.712 0.538 0.435 0.889 0.500 CB 1.017 19 residues pruned to eliminate duplicates Z: 24 14.668 1.850 0.535 0.424 0.913 0.652 CB 1.277 27 residues pruned to eliminate duplicates Z: 26 19.066 1.995 0.656 0.463 0.880 0.520 CB 1.362 26 residues pruned to eliminate duplicates Z: 12 15.838 1.851 0.676 0.604 1.000 0.636 CB 1.394 13 residues pruned to eliminate duplicates Z: 7 12.076 2.062 0.574 0.681 1.000 0.833 CB 1.286 8 residues pruned to eliminate duplicates Z: 9 9.127 1.754 1.095 0.469 0.875 0.375 CB 1.036 9 residues pruned to eliminate duplicates Z: 33 18.297 1.838 0.503 0.494 0.969 0.531 CB 1.215 33 residues pruned to eliminate duplicates Z: 25 15.372 1.806 0.678 0.467 0.958 0.667 CB 1.117 25 residues pruned to eliminate duplicates Z: 25 15.379 1.814 0.652 0.488 0.917 0.708 CB 1.156 23 residues pruned to eliminate duplicates Z: 7 2.385 1.622 0.054 0.579 1.000 0.833 CB 0.528 Z: 7 6.849 1.858 0.691 0.503 0.667 0.333 CA 1.331 6 residues pruned to eliminate duplicates Z: 25 18.591 1.840 0.788 0.550 0.958 0.708 CB 1.146 26 residues pruned to eliminate duplicates Z: 15 16.066 2.125 0.835 0.511 0.857 0.571 CB 1.270 15 residues pruned to eliminate duplicates Z: 7 10.122 1.743 0.643 0.724 1.000 1.000 CB 1.178 7 residues pruned to eliminate duplicates Z: 13 13.739 1.801 0.968 0.611 0.917 0.750 CB 1.099 13 residues pruned to eliminate duplicates Z: 8 13.702 2.031 0.820 0.581 0.857 0.714 CB 1.512 8 residues pruned to eliminate duplicates Z: 29 20.631 2.023 0.654 0.498 0.893 0.429 CB 1.307 29 residues pruned to eliminate duplicates Z: 11 14.093 2.076 1.162 0.611 0.800 0.600 CB 1.117 11 residues pruned to eliminate duplicates Z: 24 15.269 1.803 0.616 0.465 0.957 0.652 CB 1.184 25 residues pruned to eliminate duplicates Z: 44 25.317 1.994 0.851 0.441 0.860 0.558 CB 1.292 44 residues pruned to eliminate duplicates Z: 20 15.322 2.047 0.664 0.404 0.842 0.526 CB 1.356 20 residues pruned to eliminate duplicates Z: 11 15.188 2.011 0.918 0.554 1.000 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 35 21.626 1.825 0.690 0.488 0.941 0.735 CB 1.294 35 residues pruned to eliminate duplicates Z: 10 12.024 1.888 0.685 0.538 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 36 16.208 1.845 0.531 0.433 0.886 0.543 CB 1.174 36 residues pruned to eliminate duplicates Z: 9 13.944 1.843 0.848 0.644 1.000 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 11.404 1.765 0.767 0.664 0.857 0.857 C 1.385 8 residues pruned to eliminate duplicates Z: 6 8.286 1.850 0.510 0.634 0.800 0.800 N 1.462 6 residues pruned to eliminate duplicates Z: 32 23.331 1.856 0.626 0.522 0.968 0.742 CB 1.404 23 residues pruned to eliminate duplicates Z: 13 8.817 1.760 0.574 0.470 1.000 0.750 CB 0.947 13 residues pruned to eliminate duplicates Z: 6 4.135 1.447 0.505 0.576 1.000 0.600 CB 0.789 6 residues pruned to eliminate duplicates Z: 11 17.428 1.797 0.817 0.685 1.000 0.800 CB 1.425 11 residues pruned to eliminate duplicates Z: 21 12.504 1.989 0.693 0.411 0.700 0.500 CB 1.302 21 residues pruned to eliminate duplicates Z: 16 9.860 1.876 0.261 0.517 0.800 0.533 CB 1.323 16 residues pruned to eliminate duplicates Z: 16 15.386 1.855 1.104 0.597 0.800 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 8 6.047 1.639 0.953 0.388 0.714 0.286 N 1.126 8 residues pruned to eliminate duplicates Z: 24 15.881 1.803 0.645 0.455 0.957 0.522 CB 1.222 23 residues pruned to eliminate duplicates Z: 21 16.193 1.965 0.420 0.540 0.950 0.800 CB 1.314 21 residues pruned to eliminate duplicates Z: 10 17.481 1.958 1.042 0.773 0.889 0.778 CA 1.287 10 residues pruned to eliminate duplicates Z: 11 14.624 1.965 0.943 0.586 1.000 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 26 17.814 1.819 0.603 0.479 0.960 0.600 CB 1.300 26 residues pruned to eliminate duplicates Z: 27 11.339 1.761 0.698 0.344 0.885 0.692 CB 0.997 27 residues pruned to eliminate duplicates Z: 9 8.006 1.577 0.474 0.628 0.875 0.625 CB 1.234 6 1.921 1.612 0.323 0.388 0.600 0.600 CB 0.756 ? Z: 6 2.138 1.432 0.634 0.286 0.600 0.400 N 0.866 6 residues pruned to eliminate duplicates Z: 24 21.116 2.054 0.834 0.560 0.870 0.522 CB 1.267 24 residues pruned to eliminate duplicates Z: 22 14.639 1.990 0.757 0.493 0.810 0.667 CB 1.137 22 residues pruned to eliminate duplicates Z: 12 8.437 1.764 0.862 0.483 0.636 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 7 6.982 1.694 0.611 0.667 1.000 0.833 CA 0.895 7 residues pruned to eliminate duplicates Z: 7 3.469 1.732 0.036 0.435 1.000 0.500 CB 0.844 6 residues pruned to eliminate duplicates Z: 7 13.526 1.693 1.363 0.725 0.833 0.833 CA 1.351 7 residues pruned to eliminate duplicates Z: 18 13.783 1.986 0.506 0.507 0.882 0.529 CB 1.257 18 residues pruned to eliminate duplicates Z: 26 14.108 1.735 0.696 0.466 0.960 0.640 CB 1.034 26 residues pruned to eliminate duplicates Z: 13 12.741 1.832 0.613 0.467 0.917 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 12 12.565 1.986 0.792 0.384 0.818 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 6 7.274 1.651 0.649 0.620 0.800 0.600 C 1.334 6 residues pruned to eliminate duplicates Z: 19 20.158 1.987 0.855 0.513 0.889 0.556 CB 1.432 19 residues pruned to eliminate duplicates Z: 27 23.992 2.047 0.765 0.581 0.923 0.538 CB 1.305 27 residues pruned to eliminate duplicates Z: 27 16.896 2.024 0.526 0.473 0.885 0.654 CB 1.247 27 residues pruned to eliminate duplicates Z: 9 5.581 1.595 0.119 0.554 0.750 0.500 CA 1.398 Z: 8 6.181 1.693 0.169 0.550 0.857 0.429 CB 1.311 Z: 9 20.984 2.125 1.438 0.623 0.875 0.875 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 10.489 1.666 0.638 0.632 0.900 0.800 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 13.140 2.064 0.882 0.457 0.800 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 8 4.057 1.536 0.085 0.474 0.857 0.429 CB 1.101 Z: 6 9.682 1.793 1.071 0.683 1.000 1.000 CB 0.986 6 residues pruned to eliminate duplicates Z: 10 21.259 1.982 0.888 0.791 1.000 0.778 CB 1.467 19 residues pruned to eliminate duplicates Z: 21 15.165 1.928 0.743 0.570 0.900 0.600 CB 1.048 21 residues pruned to eliminate duplicates Z: 9 11.997 1.858 0.682 0.726 0.875 0.875 CB 1.265 9 residues pruned to eliminate duplicates Z: 38 20.008 2.043 0.657 0.390 0.865 0.541 CB 1.263 38 residues pruned to eliminate duplicates Z: 29 19.821 1.960 0.702 0.487 0.857 0.571 CB 1.327 29 residues pruned to eliminate duplicates Z: 45 29.580 2.041 0.850 0.555 0.864 0.659 CB 1.297 45 residues pruned to eliminate duplicates Z: 7 5.110 1.807 0.062 0.639 1.000 0.833 CB 0.954 8 residues pruned to eliminate duplicates Z: 35 16.562 1.914 0.763 0.369 0.765 0.559 CB 1.267 35 residues pruned to eliminate duplicates Z: 25 12.320 1.861 0.643 0.435 0.875 0.500 CB 1.004 25 residues pruned to eliminate duplicates Z: 7 3.670 1.449 0.617 0.367 0.833 0.667 CA 0.885 Z: 39 22.709 2.034 0.728 0.460 0.842 0.605 CB 1.297 39 residues pruned to eliminate duplicates Z: 10 16.742 1.975 1.025 0.673 0.889 0.778 CB 1.339 10 residues pruned to eliminate duplicates Z: 18 14.219 1.810 0.804 0.447 0.882 0.588 CB 1.264 18 residues pruned to eliminate duplicates Z: 7 2.604 1.627 0.003 0.367 0.667 0.333 CB 1.127 2 residues pruned to eliminate duplicates Z: 22 18.096 1.888 0.655 0.559 1.000 0.810 CB 1.193 22 residues pruned to eliminate duplicates Z: 6 2.622 1.621 -0.388 0.465 1.000 0.200 CB 1.225 Z: 21 18.129 1.795 0.665 0.564 0.950 0.600 CB 1.341 22 residues pruned to eliminate duplicates Z: 13 10.431 1.784 0.178 0.687 1.000 0.667 CB 1.207 15 residues pruned to eliminate duplicates Z: 18 15.428 1.909 0.462 0.536 0.941 0.765 CB 1.375 18 residues pruned to eliminate duplicates Z: 16 7.623 1.973 0.756 0.243 0.733 0.267 CB 1.043 16 residues pruned to eliminate duplicates Z: 6 4.485 1.896 0.734 0.296 0.800 0.400 CB 0.958 6 residues pruned to eliminate duplicates Z: 10 9.836 1.624 0.549 0.736 1.000 0.778 CB 1.055 Z: 6 2.387 1.594 -0.070 0.711 1.000 0.400 CB 0.595 Z: 7 5.235 1.835 -0.115 0.516 1.000 0.667 CB 1.294 7 residues pruned to eliminate duplicates Z: 6 13.467 1.849 0.882 0.719 1.000 1.000 CA 1.420 6 residues pruned to eliminate duplicates Z: 10 3.730 1.554 0.673 0.354 0.667 0.444 CB 0.839 10 residues pruned to eliminate duplicates Z: 36 11.946 1.770 0.403 0.373 0.829 0.600 CB 1.124 36 residues pruned to eliminate duplicates Z: 11 6.025 1.645 -0.059 0.483 1.000 0.600 CB 1.251 Z: 24 11.271 1.857 0.458 0.544 0.957 0.783 CB 0.869 24 residues pruned to eliminate duplicates Z: 8 4.028 1.610 0.207 0.449 0.714 0.571 CB 1.155 Z: 6 2.348 1.455 0.045 0.489 0.800 0.400 CB 0.873 Z: 26 13.561 1.782 0.535 0.493 0.880 0.640 CB 1.135 26 residues pruned to eliminate duplicates Z: 7 8.945 1.569 0.774 0.627 0.833 0.667 O 1.397 7 residues pruned to eliminate duplicates Z: 9 8.509 2.004 0.646 0.551 0.750 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 20 16.970 1.808 0.719 0.551 0.895 0.737 CB 1.332 20 residues pruned to eliminate duplicates Z: 16 13.218 1.935 0.884 0.392 0.867 0.733 CB 1.211 16 residues pruned to eliminate duplicates 7 1.868 1.460 0.410 0.471 0.667 0.500 CA 0.572 ? Z: 8 12.573 1.845 0.737 0.670 1.000 0.571 CB 1.268 8 residues pruned to eliminate duplicates Z: 17 12.459 1.796 0.702 0.586 0.812 0.562 CB 1.155 17 residues pruned to eliminate duplicates Z: 70 30.682 1.953 0.709 0.470 0.884 0.623 CB 1.290 70 residues pruned to eliminate duplicates Z: 7 6.948 1.643 0.775 0.421 0.833 0.667 CB 1.267 Z: 49 18.620 2.010 0.666 0.438 0.812 0.500 CB 1.052 49 residues pruned to eliminate duplicates Z: 17 9.709 1.966 0.547 0.261 0.750 0.500 CB 1.397 17 residues pruned to eliminate duplicates Z: 7 12.091 1.689 1.214 0.641 0.833 0.833 N 1.388 7 residues pruned to eliminate duplicates Z: 7 6.565 1.700 0.446 0.522 0.833 0.667 CA 1.280 7 residues pruned to eliminate duplicates Z: 21 16.847 1.938 0.737 0.421 0.850 0.550 CB 1.430 21 residues pruned to eliminate duplicates Z: 26 13.667 1.928 0.786 0.440 0.880 0.640 CB 0.959 26 residues pruned to eliminate duplicates Z: 6 9.726 1.700 0.522 0.625 1.000 0.800 N 1.494 6 residues pruned to eliminate duplicates Z: 14 12.404 2.009 0.523 0.528 0.923 0.462 CB 1.185 14 residues pruned to eliminate duplicates Z: 8 3.991 1.624 -0.065 0.433 0.857 0.286 CB 1.242 Z: 24 17.534 1.854 0.684 0.501 0.957 0.783 CB 1.223 24 residues pruned to eliminate duplicates Z: 20 4.842 1.519 0.283 0.233 0.737 0.263 CB 1.056 Z: 18 11.579 1.717 0.641 0.489 0.882 0.529 CB 1.142 18 residues pruned to eliminate duplicates Z: 10 3.805 1.586 0.180 0.487 0.667 0.222 CB 1.030 9 residues pruned to eliminate duplicates Z: 7 4.429 1.756 -0.105 0.551 0.833 0.833 O 1.314 Z: 10 4.021 1.503 0.632 0.237 0.778 0.444 CB 0.953 8 residues pruned to eliminate duplicates Z: 6 5.721 1.401 1.103 0.440 1.000 0.400 CB 0.923 Z: 6 3.151 1.660 -0.020 0.443 0.800 0.600 CB 1.150 Z: 15 7.279 1.845 0.684 0.330 0.714 0.357 CB 1.057 15 residues pruned to eliminate duplicates Z: 8 17.152 1.751 0.932 0.755 1.000 0.714 N 1.526 8 residues pruned to eliminate duplicates Z: 22 16.083 1.841 0.552 0.555 0.952 0.667 CB 1.222 22 residues pruned to eliminate duplicates Z: 40 24.220 2.059 0.756 0.471 0.872 0.615 CB 1.268 40 residues pruned to eliminate duplicates Z: 19 12.326 1.902 0.587 0.536 0.889 0.611 CB 1.045 19 residues pruned to eliminate duplicates Z: 7 4.139 1.476 0.160 0.564 0.833 0.667 N 1.113 7 residues pruned to eliminate duplicates Z: 13 6.439 1.547 0.444 0.367 0.833 0.417 CB 1.152 Z: 15 17.735 1.810 0.829 0.583 1.000 0.857 CB 1.323 15 residues pruned to eliminate duplicates 6 1.866 1.303 -0.065 0.419 0.800 0.600 CB 0.931 ? Z: 8 6.375 1.572 0.532 0.580 1.000 0.571 CA 0.926 8 residues pruned to eliminate duplicates Z: 8 11.801 1.659 0.792 0.636 1.000 0.714 CA 1.321 8 residues pruned to eliminate duplicates Z: 22 16.912 1.885 0.672 0.600 1.000 0.762 CB 1.064 22 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 124 B: 125 CC for partial structure against native data = 43.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.414, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1228 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 304 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 14.939 2.024 0.809 0.504 0.765 0.529 CB 1.288 B: 20 14.261 2.040 0.720 0.398 0.842 0.526 CB 1.234 C: 25 28.520 2.183 1.088 0.546 0.833 0.625 CB 1.465 4 residues pruned to eliminate duplicates D: 12 17.719 2.082 1.106 0.531 0.909 0.545 CB 1.300 12 residues pruned to eliminate duplicates E: 25 23.079 2.081 0.987 0.488 0.792 0.542 CB 1.456 16 residues pruned to eliminate duplicates F: 21 31.407 2.231 1.114 0.578 0.850 0.650 CB 1.624 23 residues pruned to eliminate duplicates G: 21 18.089 1.888 1.252 0.490 0.700 0.550 CB 1.372 16 residues pruned to eliminate duplicates H: 13 17.110 2.082 1.053 0.620 0.917 0.583 CB 1.125 13 residues pruned to eliminate duplicates I: 17 14.487 1.912 1.079 0.468 0.812 0.500 CB 1.159 17 residues pruned to eliminate duplicates J: 37 30.288 2.268 0.739 0.486 0.917 0.694 CB 1.416 K: 24 25.044 2.193 0.794 0.524 0.870 0.609 CB 1.491 11 residues pruned to eliminate duplicates L: 26 19.335 1.985 0.652 0.540 0.920 0.640 CB 1.232 M: 11 10.039 1.956 0.875 0.400 0.600 0.500 CB 1.603 11 residues pruned to eliminate duplicates N: 7 13.208 2.058 1.127 0.533 0.833 0.833 CB 1.431 O: 47 25.848 2.062 0.725 0.419 0.848 0.457 CB 1.375 25 residues pruned to eliminate duplicates P: 20 19.603 2.031 0.847 0.587 0.895 0.579 CB 1.233 20 residues pruned to eliminate duplicates Q: 18 14.462 1.895 0.471 0.591 0.882 0.529 CB 1.307 R: 10 8.385 2.036 0.733 0.428 0.667 0.556 CB 1.281 S: 24 27.079 2.211 0.737 0.510 0.957 0.652 CB 1.522 24 residues pruned to eliminate duplicates T: 33 22.837 2.044 0.638 0.501 0.938 0.750 CB 1.285 U: 19 27.342 2.167 0.876 0.606 0.944 0.722 CB 1.517 30 residues pruned to eliminate duplicates V: 10 12.578 2.007 0.588 0.669 0.889 0.667 CB 1.266 10 residues pruned to eliminate duplicates W: 24 13.034 1.984 0.824 0.412 0.783 0.522 CB 1.052 21 residues pruned to eliminate duplicates X: 15 27.227 2.226 1.206 0.620 0.857 0.714 CB 1.543 15 residues pruned to eliminate duplicates Y: 32 17.141 2.021 0.562 0.439 0.871 0.645 CB 1.192 32 residues pruned to eliminate duplicates Z: 19 25.445 2.121 0.849 0.591 0.889 0.611 CB 1.577 19 residues pruned to eliminate duplicates Z: 23 26.373 2.126 1.017 0.534 0.864 0.591 CB 1.468 23 residues pruned to eliminate duplicates Z: 20 19.915 2.020 0.726 0.484 0.842 0.579 CB 1.582 21 residues pruned to eliminate duplicates Z: 37 20.733 2.022 0.581 0.460 0.833 0.528 CB 1.352 16 residues pruned to eliminate duplicates Z: 9 19.844 2.047 1.446 0.741 0.875 0.875 CB 1.290 9 residues pruned to eliminate duplicates Z: 12 11.982 1.922 0.769 0.397 0.818 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 21 17.243 2.062 0.873 0.507 0.800 0.650 CB 1.239 21 residues pruned to eliminate duplicates Z: 18 13.031 1.786 0.661 0.507 0.765 0.588 CB 1.384 18 residues pruned to eliminate duplicates Z: 8 12.490 2.166 0.941 0.568 0.714 0.571 CA 1.472 8 residues pruned to eliminate duplicates Z: 20 25.579 2.116 0.874 0.514 0.947 0.579 CB 1.540 20 residues pruned to eliminate duplicates Z: 12 14.358 1.945 0.475 0.619 1.000 0.818 CB 1.348 12 residues pruned to eliminate duplicates Z: 12 18.280 1.971 1.274 0.541 0.818 0.727 CB 1.444 12 residues pruned to eliminate duplicates Z: 13 18.997 1.863 0.693 0.617 1.000 0.667 CB 1.557 12 residues pruned to eliminate duplicates Z: 21 23.143 2.156 0.799 0.537 0.950 0.500 CB 1.355 21 residues pruned to eliminate duplicates Z: 17 16.007 1.967 0.767 0.549 0.812 0.500 CB 1.351 17 residues pruned to eliminate duplicates Z: 30 19.179 2.035 0.622 0.460 0.828 0.552 CB 1.358 30 residues pruned to eliminate duplicates Z: 42 24.720 2.166 0.680 0.464 0.829 0.585 CB 1.328 38 residues pruned to eliminate duplicates Z: 10 5.026 1.685 0.073 0.467 0.778 0.556 CB 1.232 Z: 7 8.651 1.869 0.912 0.460 0.833 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 19 12.448 1.782 0.508 0.541 0.889 0.611 CB 1.180 19 residues pruned to eliminate duplicates Z: 22 14.824 1.981 0.729 0.380 0.810 0.524 CB 1.325 22 residues pruned to eliminate duplicates Z: 17 17.234 1.995 1.016 0.532 0.750 0.562 CB 1.384 28 residues pruned to eliminate duplicates Z: 6 22.404 2.337 1.013 0.816 1.000 0.800 CA 1.618 6 residues pruned to eliminate duplicates Z: 37 22.802 1.933 0.669 0.537 0.917 0.694 CB 1.239 35 residues pruned to eliminate duplicates Z: 9 8.670 1.851 0.570 0.449 0.875 0.500 CB 1.270 9 residues pruned to eliminate duplicates Z: 38 25.911 2.087 0.758 0.449 0.865 0.486 CB 1.415 37 residues pruned to eliminate duplicates Z: 7 11.930 2.125 0.572 0.717 1.000 0.833 CB 1.198 7 residues pruned to eliminate duplicates Z: 23 27.467 2.157 0.725 0.547 0.909 0.591 CB 1.655 23 residues pruned to eliminate duplicates Z: 24 16.011 2.034 0.706 0.483 0.696 0.609 CB 1.406 24 residues pruned to eliminate duplicates Z: 22 18.312 1.929 0.664 0.435 0.905 0.524 CB 1.472 22 residues pruned to eliminate duplicates Z: 23 29.224 2.195 0.977 0.550 0.909 0.727 CB 1.504 23 residues pruned to eliminate duplicates Z: 18 14.943 2.121 0.460 0.468 0.941 0.588 CB 1.285 18 residues pruned to eliminate duplicates Z: 22 14.056 1.928 0.576 0.421 0.857 0.333 CB 1.279 22 residues pruned to eliminate duplicates Z: 10 9.225 1.864 0.765 0.352 0.889 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 12 8.710 1.923 0.605 0.456 0.727 0.545 CB 1.224 12 residues pruned to eliminate duplicates Z: 25 22.400 2.118 0.848 0.502 0.750 0.542 CB 1.554 25 residues pruned to eliminate duplicates Z: 8 11.551 1.833 0.220 0.693 1.000 0.857 N 1.637 5 residues pruned to eliminate duplicates Z: 10 8.972 1.840 0.054 0.658 0.889 0.667 CB 1.497 11 residues pruned to eliminate duplicates Z: 19 10.904 1.793 0.413 0.419 0.889 0.389 CB 1.242 19 residues pruned to eliminate duplicates Z: 17 13.126 1.936 0.930 0.338 0.750 0.438 CB 1.397 17 residues pruned to eliminate duplicates Z: 8 9.269 1.879 1.005 0.491 0.714 0.571 CA 1.314 8 residues pruned to eliminate duplicates Z: 33 20.906 1.929 0.761 0.504 0.875 0.688 CB 1.238 45 residues pruned to eliminate duplicates Z: 38 25.989 2.193 0.669 0.439 0.865 0.568 CB 1.438 38 residues pruned to eliminate duplicates Z: 16 19.448 2.008 1.045 0.518 0.867 0.600 CB 1.386 16 residues pruned to eliminate duplicates Z: 7 4.980 1.765 -0.043 0.641 0.833 0.667 CB 1.266 Z: 22 19.226 2.030 0.853 0.502 0.810 0.667 CB 1.375 22 residues pruned to eliminate duplicates Z: 22 25.143 2.099 0.909 0.572 0.810 0.667 CB 1.577 22 residues pruned to eliminate duplicates Z: 16 15.349 2.047 0.813 0.346 0.867 0.267 CB 1.456 16 residues pruned to eliminate duplicates Z: 17 14.366 2.079 0.442 0.457 0.938 0.688 CB 1.335 17 residues pruned to eliminate duplicates Z: 23 22.137 2.028 0.849 0.549 0.955 0.818 CB 1.257 23 residues pruned to eliminate duplicates Z: 43 30.170 2.063 0.724 0.528 0.905 0.714 CB 1.407 24 residues pruned to eliminate duplicates Z: 10 16.531 2.086 0.823 0.661 0.889 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 25 22.601 1.984 0.771 0.565 0.958 0.792 CB 1.286 25 residues pruned to eliminate duplicates Z: 11 16.661 1.974 0.649 0.714 0.900 0.700 CB 1.481 10 residues pruned to eliminate duplicates Z: 23 19.252 2.043 0.545 0.517 0.955 0.727 CB 1.339 23 residues pruned to eliminate duplicates Z: 12 9.594 1.876 0.494 0.464 0.818 0.545 CA 1.308 12 residues pruned to eliminate duplicates Z: 34 28.041 2.107 0.854 0.522 0.879 0.636 CB 1.390 34 residues pruned to eliminate duplicates Z: 8 7.576 1.628 0.918 0.664 0.714 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 23 19.694 1.982 0.739 0.549 0.955 0.545 CB 1.217 23 residues pruned to eliminate duplicates Z: 7 7.584 1.770 0.340 0.652 0.833 0.833 CA 1.360 7 residues pruned to eliminate duplicates Z: 8 7.263 1.690 0.573 0.486 0.857 0.286 CB 1.222 4 residues pruned to eliminate duplicates Z: 8 4.625 1.746 -0.227 0.547 1.000 0.571 N 1.237 Z: 7 16.759 1.992 1.155 0.736 0.833 0.833 CA 1.548 7 residues pruned to eliminate duplicates Z: 10 5.823 1.876 0.455 0.425 0.667 0.556 N 1.154 Z: 24 22.441 2.013 0.691 0.553 0.957 0.826 CB 1.364 24 residues pruned to eliminate duplicates Z: 23 20.202 2.043 0.553 0.554 1.000 0.727 CB 1.288 23 residues pruned to eliminate duplicates Z: 40 25.771 2.101 0.805 0.461 0.897 0.513 CB 1.261 44 residues pruned to eliminate duplicates Z: 12 6.955 1.727 0.539 0.255 0.727 0.455 CB 1.436 12 residues pruned to eliminate duplicates Z: 22 14.233 2.054 0.634 0.361 0.810 0.429 CB 1.327 22 residues pruned to eliminate duplicates Z: 9 17.476 1.897 0.800 0.707 1.000 0.750 CA 1.498 9 residues pruned to eliminate duplicates Z: 42 17.815 1.856 0.621 0.408 0.878 0.610 CB 1.160 42 residues pruned to eliminate duplicates Z: 33 22.430 1.958 0.768 0.497 0.938 0.688 CB 1.225 33 residues pruned to eliminate duplicates Z: 10 11.416 1.943 0.600 0.566 0.778 0.667 CB 1.476 10 residues pruned to eliminate duplicates Z: 24 19.424 2.003 0.597 0.499 0.913 0.652 CB 1.389 24 residues pruned to eliminate duplicates Z: 23 25.538 2.084 0.713 0.664 0.864 0.682 CB 1.517 23 residues pruned to eliminate duplicates Z: 24 18.236 2.024 0.614 0.500 0.957 0.826 CB 1.217 24 residues pruned to eliminate duplicates Z: 14 19.741 2.137 0.923 0.511 0.846 0.692 CB 1.557 14 residues pruned to eliminate duplicates Z: 20 18.611 2.113 0.601 0.406 0.895 0.474 CB 1.557 20 residues pruned to eliminate duplicates Z: 22 16.244 2.027 0.757 0.352 0.857 0.476 CB 1.363 22 residues pruned to eliminate duplicates Z: 23 14.384 1.958 0.615 0.389 0.864 0.591 CB 1.264 23 residues pruned to eliminate duplicates Z: 23 26.397 2.099 0.865 0.592 0.909 0.545 CB 1.448 19 residues pruned to eliminate duplicates Z: 8 8.348 1.704 0.484 0.590 0.857 0.429 CA 1.336 Z: 39 27.335 2.136 0.754 0.438 0.921 0.579 CB 1.369 20 residues pruned to eliminate duplicates Z: 13 14.398 1.857 0.601 0.572 0.833 0.833 CB 1.566 13 residues pruned to eliminate duplicates Z: 23 18.805 2.011 0.716 0.474 0.909 0.773 CB 1.313 23 residues pruned to eliminate duplicates Z: 35 26.420 2.074 0.861 0.536 0.853 0.706 CB 1.328 35 residues pruned to eliminate duplicates Z: 43 23.996 2.044 0.537 0.542 0.929 0.690 CB 1.217 43 residues pruned to eliminate duplicates Z: 53 34.977 2.148 0.865 0.525 0.865 0.635 CB 1.365 53 residues pruned to eliminate duplicates Z: 33 19.811 1.969 0.640 0.471 0.906 0.594 CB 1.231 33 residues pruned to eliminate duplicates Z: 26 15.762 1.976 0.529 0.454 0.880 0.680 CB 1.243 26 residues pruned to eliminate duplicates Z: 12 23.049 2.144 1.319 0.667 0.909 0.455 CB 1.317 12 residues pruned to eliminate duplicates Z: 9 3.511 1.569 0.141 0.568 0.750 0.250 CB 0.866 Z: 46 22.870 1.995 0.513 0.496 0.867 0.578 CB 1.309 46 residues pruned to eliminate duplicates Z: 21 15.838 1.804 0.677 0.592 0.900 0.600 CB 1.191 21 residues pruned to eliminate duplicates Z: 52 26.634 2.039 0.555 0.498 0.902 0.627 CB 1.306 52 residues pruned to eliminate duplicates Z: 9 9.125 1.839 0.506 0.566 1.000 0.625 CB 1.093 9 residues pruned to eliminate duplicates Z: 33 22.454 2.071 0.817 0.474 0.844 0.594 CB 1.284 33 residues pruned to eliminate duplicates Z: 13 9.246 1.939 0.568 0.402 0.667 0.417 CB 1.461 13 residues pruned to eliminate duplicates Z: 19 13.956 1.972 0.951 0.597 0.833 0.722 CB 0.935 19 residues pruned to eliminate duplicates Z: 27 16.293 1.996 0.485 0.457 0.923 0.692 CB 1.220 27 residues pruned to eliminate duplicates Z: 6 4.291 1.795 -0.303 0.657 1.000 0.800 C 1.326 Z: 19 18.921 1.984 0.564 0.596 1.000 0.667 CB 1.312 19 residues pruned to eliminate duplicates Z: 24 31.699 2.130 1.262 0.663 0.870 0.652 CB 1.357 24 residues pruned to eliminate duplicates Z: 19 10.457 1.817 0.450 0.376 0.833 0.500 CB 1.282 19 residues pruned to eliminate duplicates Z: 20 15.402 1.929 0.845 0.470 0.842 0.526 CB 1.215 20 residues pruned to eliminate duplicates Z: 20 22.351 2.024 0.781 0.551 0.947 0.684 CB 1.429 20 residues pruned to eliminate duplicates Z: 28 21.191 2.060 0.733 0.473 0.852 0.630 CB 1.378 28 residues pruned to eliminate duplicates Z: 23 17.176 2.047 0.504 0.437 1.000 0.773 CB 1.269 23 residues pruned to eliminate duplicates Z: 23 19.085 2.026 0.597 0.498 1.000 0.864 CB 1.260 23 residues pruned to eliminate duplicates Z: 9 8.633 1.860 0.726 0.613 0.750 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 24 17.620 1.997 0.606 0.480 0.870 0.696 CB 1.344 24 residues pruned to eliminate duplicates Z: 24 15.831 2.005 0.420 0.453 0.913 0.652 CB 1.333 24 residues pruned to eliminate duplicates Z: 7 4.925 1.759 0.196 0.602 1.000 0.833 CB 0.867 Z: 41 25.933 2.092 0.777 0.447 0.850 0.500 CB 1.370 41 residues pruned to eliminate duplicates Z: 34 18.811 1.957 0.538 0.477 0.939 0.697 CB 1.185 34 residues pruned to eliminate duplicates Z: 27 17.008 1.885 0.628 0.531 0.885 0.654 CB 1.191 27 residues pruned to eliminate duplicates Z: 6 11.783 1.977 0.881 0.721 1.000 0.800 CA 1.160 6 residues pruned to eliminate duplicates Z: 6 3.628 1.271 1.012 0.423 0.800 0.600 CA 0.859 Z: 6 15.502 1.851 1.016 0.858 1.000 1.000 CA 1.368 6 residues pruned to eliminate duplicates Z: 49 32.961 2.232 0.864 0.481 0.854 0.521 CB 1.365 42 residues pruned to eliminate duplicates Z: 20 10.902 1.830 0.639 0.458 0.895 0.632 CB 0.973 20 residues pruned to eliminate duplicates Z: 33 22.957 1.981 0.665 0.566 0.938 0.781 CB 1.231 33 residues pruned to eliminate duplicates Z: 13 10.293 1.824 0.610 0.485 0.833 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 9 9.112 1.743 0.670 0.505 0.750 0.500 CA 1.469 9 residues pruned to eliminate duplicates Z: 40 28.025 2.174 0.722 0.463 0.897 0.641 CB 1.387 46 residues pruned to eliminate duplicates Z: 43 20.284 1.879 0.605 0.438 0.881 0.643 CB 1.255 43 residues pruned to eliminate duplicates Z: 26 27.226 2.084 1.006 0.605 0.840 0.600 CB 1.404 26 residues pruned to eliminate duplicates Z: 26 19.899 1.973 0.630 0.535 0.960 0.720 CB 1.245 26 residues pruned to eliminate duplicates Z: 52 28.818 1.997 0.671 0.521 0.902 0.686 CB 1.313 52 residues pruned to eliminate duplicates Z: 23 20.443 2.039 0.652 0.543 0.955 0.727 CB 1.300 24 residues pruned to eliminate duplicates Z: 6 3.101 1.820 -0.180 0.740 1.000 1.000 CB 0.749 Z: 14 6.525 1.830 0.680 0.207 0.692 0.231 CB 1.202 14 residues pruned to eliminate duplicates Z: 9 2.648 1.660 0.118 0.332 0.750 0.375 CB 0.808 9 residues pruned to eliminate duplicates Z: 43 24.439 2.144 0.575 0.435 0.881 0.524 CB 1.356 43 residues pruned to eliminate duplicates Z: 14 15.093 2.023 0.531 0.587 1.000 1.000 CB 1.243 14 residues pruned to eliminate duplicates Z: 36 23.838 2.058 0.694 0.486 0.857 0.457 CB 1.367 36 residues pruned to eliminate duplicates Z: 35 22.480 1.993 0.701 0.475 0.912 0.647 CB 1.280 35 residues pruned to eliminate duplicates Z: 15 9.584 1.781 0.593 0.377 0.786 0.714 CB 1.310 15 residues pruned to eliminate duplicates Z: 14 21.167 2.070 1.170 0.635 0.846 0.692 CB 1.361 11 residues pruned to eliminate duplicates Z: 34 20.654 1.948 0.552 0.481 0.939 0.727 CB 1.290 34 residues pruned to eliminate duplicates Z: 10 3.110 1.580 -0.210 0.408 0.778 0.556 CB 1.175 10 residues pruned to eliminate duplicates Z: 14 19.844 2.040 0.599 0.561 1.000 0.692 CB 1.590 14 residues pruned to eliminate duplicates Z: 11 3.818 1.483 0.374 0.364 0.700 0.500 CB 0.980 Z: 24 15.484 1.978 0.574 0.535 0.783 0.609 CB 1.280 24 residues pruned to eliminate duplicates Z: 22 16.707 1.995 0.412 0.484 0.905 0.714 CB 1.453 22 residues pruned to eliminate duplicates Z: 16 19.088 1.964 1.249 0.503 0.800 0.733 CB 1.391 16 residues pruned to eliminate duplicates Z: 18 19.083 2.022 1.164 0.538 0.882 0.588 CB 1.155 18 residues pruned to eliminate duplicates Z: 18 17.305 2.185 0.466 0.467 0.882 0.588 CA 1.535 18 residues pruned to eliminate duplicates Z: 12 12.426 1.846 1.024 0.452 0.727 0.636 CB 1.448 12 residues pruned to eliminate duplicates Z: 19 14.089 2.178 0.632 0.341 0.778 0.611 CB 1.429 19 residues pruned to eliminate duplicates Z: 8 15.361 1.929 0.973 0.602 0.857 0.714 CA 1.614 8 residues pruned to eliminate duplicates Z: 9 14.378 2.080 0.370 0.652 1.000 0.625 CB 1.548 9 residues pruned to eliminate duplicates Z: 40 28.823 2.216 0.720 0.480 0.923 0.564 CB 1.338 40 residues pruned to eliminate duplicates Z: 34 30.693 2.180 0.825 0.514 0.909 0.606 CB 1.457 34 residues pruned to eliminate duplicates Z: 27 19.370 1.896 0.556 0.507 0.923 0.692 CB 1.385 27 residues pruned to eliminate duplicates Z: 6 4.881 1.766 -0.298 0.827 1.000 1.000 CB 1.327 6 residues pruned to eliminate duplicates Z: 9 8.644 1.734 0.716 0.471 0.875 0.250 CA 1.208 9 residues pruned to eliminate duplicates Z: 33 22.803 2.025 0.739 0.497 0.906 0.812 CB 1.267 33 residues pruned to eliminate duplicates Z: 9 4.770 1.633 0.206 0.571 0.750 0.500 CB 1.067 Z: 27 13.230 1.912 0.489 0.492 0.885 0.615 CB 1.038 27 residues pruned to eliminate duplicates Z: 11 14.484 2.076 0.954 0.399 0.800 0.500 CB 1.571 11 residues pruned to eliminate duplicates Z: 9 2.264 1.615 0.098 0.247 0.750 0.250 CB 0.805 Z: 41 35.067 2.243 0.751 0.518 0.900 0.650 CB 1.541 41 residues pruned to eliminate duplicates Z: 28 31.278 2.208 1.099 0.525 0.889 0.519 CB 1.426 29 residues pruned to eliminate duplicates Z: 12 10.811 2.006 0.928 0.447 0.636 0.545 CB 1.399 12 residues pruned to eliminate duplicates Z: 14 5.079 1.530 0.140 0.510 1.000 0.538 CB 0.799 Z: 20 22.661 2.031 0.764 0.636 0.947 0.526 CB 1.348 20 residues pruned to eliminate duplicates Z: 7 4.082 1.654 -0.014 0.352 1.000 1.000 CA 1.200 7 residues pruned to eliminate duplicates Z: 30 24.527 2.065 0.883 0.529 0.828 0.552 CB 1.376 30 residues pruned to eliminate duplicates Z: 14 5.441 1.660 -0.062 0.488 0.923 0.538 CB 1.063 Z: 9 6.776 1.742 0.908 0.379 0.750 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 26 12.223 2.008 0.723 0.307 0.720 0.400 CB 1.216 26 residues pruned to eliminate duplicates Z: 7 9.362 1.697 0.700 0.662 1.000 0.833 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 2.791 1.570 -0.182 0.505 0.833 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 4.764 1.764 -0.151 0.566 1.000 0.667 CB 1.219 6 residues pruned to eliminate duplicates Z: 7 6.130 1.764 0.259 0.659 0.833 0.833 CB 1.167 7 residues pruned to eliminate duplicates Z: 12 6.369 1.966 0.533 0.271 0.727 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 19 17.180 1.943 0.736 0.401 0.889 0.667 CB 1.499 19 residues pruned to eliminate duplicates Z: 6 3.010 1.669 0.034 0.273 1.000 0.400 CB 1.008 6 residues pruned to eliminate duplicates Z: 7 5.526 1.561 0.593 0.539 0.667 0.667 CB 1.310 7 residues pruned to eliminate duplicates Z: 11 14.379 1.716 0.855 0.669 1.000 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 18 22.714 2.116 0.764 0.597 0.882 0.706 CB 1.525 18 residues pruned to eliminate duplicates Z: 6 3.547 1.755 -0.389 0.679 1.000 0.800 CB 1.253 6 residues pruned to eliminate duplicates Z: 12 9.820 1.726 0.972 0.345 0.818 0.455 O 1.259 12 residues pruned to eliminate duplicates Z: 33 17.080 1.832 0.433 0.509 0.938 0.688 CB 1.216 33 residues pruned to eliminate duplicates Z: 22 19.638 1.966 0.547 0.528 0.952 0.619 CB 1.439 22 residues pruned to eliminate duplicates Z: 9 5.800 1.693 0.424 0.356 0.875 0.500 CA 1.136 9 residues pruned to eliminate duplicates Z: 6 3.864 1.717 0.854 0.292 0.600 0.400 CA 1.142 4 residues pruned to eliminate duplicates Z: 8 4.692 1.703 0.101 0.654 1.000 1.000 CB 0.819 8 residues pruned to eliminate duplicates Z: 26 14.752 2.099 0.477 0.341 0.880 0.640 CB 1.286 26 residues pruned to eliminate duplicates Z: 8 4.197 1.705 0.030 0.563 1.000 0.714 CB 0.849 8 residues pruned to eliminate duplicates Z: 41 29.604 2.174 0.732 0.478 0.900 0.550 CB 1.413 41 residues pruned to eliminate duplicates Z: 13 14.653 1.943 1.011 0.492 0.750 0.583 CB 1.455 13 residues pruned to eliminate duplicates Z: 34 24.602 2.074 0.824 0.475 0.879 0.515 CB 1.322 34 residues pruned to eliminate duplicates Z: 24 19.513 1.896 0.587 0.544 0.957 0.696 CB 1.355 24 residues pruned to eliminate duplicates Z: 7 4.638 1.823 -0.259 0.507 1.000 0.667 O 1.392 7 residues pruned to eliminate duplicates Z: 57 25.622 2.036 0.588 0.424 0.839 0.589 CB 1.365 57 residues pruned to eliminate duplicates Z: 7 6.059 1.619 0.130 0.650 1.000 0.667 CB 1.176 Z: 17 7.188 1.535 0.282 0.451 0.875 0.625 CB 1.097 7 residues pruned to eliminate duplicates Z: 12 19.265 2.069 0.936 0.517 0.909 0.455 CB 1.568 12 residues pruned to eliminate duplicates Z: 6 4.222 1.617 0.548 0.512 0.800 0.800 CB 0.932 Z: 15 14.502 1.928 0.714 0.434 0.857 0.500 CA 1.465 15 residues pruned to eliminate duplicates Z: 16 20.221 2.038 0.992 0.625 0.867 0.800 CB 1.320 16 residues pruned to eliminate duplicates Z: 6 3.676 1.549 -0.047 0.522 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates Z: 29 18.588 2.018 0.596 0.417 0.857 0.429 CB 1.388 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 9.325 1.805 0.231 0.575 0.889 0.556 C 1.464 10 residues pruned to eliminate duplicates Z: 34 17.223 1.915 0.466 0.466 0.848 0.636 CB 1.303 34 residues pruned to eliminate duplicates Z: 32 20.251 1.998 0.483 0.482 0.903 0.710 CB 1.383 33 residues pruned to eliminate duplicates Z: 7 3.902 1.324 0.244 0.484 1.000 0.667 C 0.983 7 residues pruned to eliminate duplicates Z: 55 25.658 2.036 0.651 0.446 0.852 0.556 CB 1.289 57 residues pruned to eliminate duplicates 6 0.987 1.100 0.122 0.267 1.000 0.200 N 0.466 ? Z: 6 7.793 1.672 1.063 0.476 1.000 0.600 CA 1.036 6 residues pruned to eliminate duplicates Z: 24 16.735 2.007 0.523 0.422 0.913 0.696 CB 1.356 24 residues pruned to eliminate duplicates Z: 24 14.408 2.019 0.474 0.404 0.913 0.609 CB 1.224 24 residues pruned to eliminate duplicates Z: 21 17.889 2.061 0.547 0.418 0.950 0.700 CB 1.439 21 residues pruned to eliminate duplicates Z: 65 32.848 2.069 0.725 0.473 0.922 0.547 CB 1.283 65 residues pruned to eliminate duplicates Z: 25 14.493 1.965 0.478 0.428 0.875 0.500 CB 1.254 25 residues pruned to eliminate duplicates Z: 22 16.126 2.062 0.462 0.441 0.952 0.571 CB 1.302 22 residues pruned to eliminate duplicates Z: 24 20.422 1.989 0.710 0.501 0.957 0.739 CB 1.308 24 residues pruned to eliminate duplicates Z: 23 20.516 2.030 0.671 0.491 1.000 0.727 CB 1.302 23 residues pruned to eliminate duplicates Z: 39 24.286 2.037 0.674 0.485 0.868 0.711 CB 1.350 39 residues pruned to eliminate duplicates Z: 24 18.837 2.018 0.467 0.503 1.000 0.652 CB 1.323 24 residues pruned to eliminate duplicates Z: 22 21.335 2.052 0.713 0.520 0.952 0.810 CB 1.363 22 residues pruned to eliminate duplicates Z: 29 21.192 2.029 0.733 0.529 0.964 0.821 CB 1.147 29 residues pruned to eliminate duplicates Z: 40 19.848 1.911 0.564 0.461 0.923 0.769 CB 1.200 40 residues pruned to eliminate duplicates Z: 38 28.517 2.064 0.698 0.537 0.973 0.757 CB 1.325 38 residues pruned to eliminate duplicates Z: 12 19.440 2.082 0.820 0.544 1.000 0.545 CB 1.482 12 residues pruned to eliminate duplicates Z: 37 23.434 1.970 0.679 0.502 0.944 0.778 CB 1.247 37 residues pruned to eliminate duplicates Z: 16 15.712 2.013 0.769 0.470 0.867 0.600 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 26.171 2.167 0.739 0.666 1.000 0.769 CB 1.652 14 residues pruned to eliminate duplicates Z: 30 26.407 2.152 0.739 0.555 0.897 0.552 CB 1.385 30 residues pruned to eliminate duplicates Z: 16 10.860 1.926 0.320 0.583 0.933 0.533 CB 1.091 16 residues pruned to eliminate duplicates Z: 16 11.187 2.024 0.488 0.444 0.800 0.467 CB 1.269 16 residues pruned to eliminate duplicates Z: 26 19.488 1.985 0.670 0.451 0.880 0.560 CB 1.405 26 residues pruned to eliminate duplicates Z: 27 21.358 2.042 0.857 0.444 0.885 0.615 CB 1.323 27 residues pruned to eliminate duplicates Z: 24 23.032 2.107 0.844 0.487 0.870 0.565 CB 1.441 24 residues pruned to eliminate duplicates Z: 28 27.354 2.120 0.886 0.530 0.889 0.630 CB 1.439 28 residues pruned to eliminate duplicates Z: 7 19.087 2.042 1.350 0.703 0.833 0.833 CB 1.619 Z: 55 33.969 2.140 0.728 0.479 0.889 0.500 CB 1.436 62 residues pruned to eliminate duplicates 6 1.749 1.619 0.839 0.100 0.400 0.200 CA 1.094 ? Z: 6 5.947 1.490 0.572 0.485 1.000 0.200 C 1.153 Z: 6 3.782 1.523 0.341 0.328 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 48 24.100 2.045 0.696 0.434 0.872 0.574 CB 1.243 54 residues pruned to eliminate duplicates Z: 46 27.213 2.115 0.644 0.404 0.889 0.511 CB 1.452 46 residues pruned to eliminate duplicates Z: 20 12.801 2.037 0.301 0.393 0.895 0.474 CB 1.387 20 residues pruned to eliminate duplicates Z: 46 33.405 2.143 0.703 0.537 0.956 0.667 CB 1.377 46 residues pruned to eliminate duplicates Z: 36 26.354 2.084 0.702 0.509 0.943 0.543 CB 1.321 36 residues pruned to eliminate duplicates Z: 46 32.471 2.101 0.717 0.517 0.933 0.622 CB 1.414 46 residues pruned to eliminate duplicates Z: 27 17.142 2.116 0.517 0.441 0.769 0.385 CB 1.447 27 residues pruned to eliminate duplicates Z: 15 15.259 2.139 0.596 0.442 0.857 0.500 CB 1.480 15 residues pruned to eliminate duplicates Z: 8 15.524 2.004 1.211 0.597 1.000 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 9.411 2.092 0.694 0.656 0.833 0.667 CB 1.125 7 residues pruned to eliminate duplicates Z: 13 21.589 2.282 1.066 0.507 0.917 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 26 23.980 2.131 0.945 0.423 0.840 0.520 CB 1.492 23 residues pruned to eliminate duplicates Z: 7 7.663 1.756 0.864 0.316 0.833 0.500 CA 1.406 7 residues pruned to eliminate duplicates Z: 12 14.928 2.245 0.714 0.500 0.818 0.545 CB 1.430 12 residues pruned to eliminate duplicates Z: 22 24.942 2.261 0.959 0.519 0.762 0.619 CB 1.583 22 residues pruned to eliminate duplicates Z: 26 22.879 2.050 0.990 0.483 0.800 0.520 CB 1.425 26 residues pruned to eliminate duplicates Z: 24 23.551 2.133 1.072 0.526 0.783 0.609 CB 1.383 24 residues pruned to eliminate duplicates Z: 23 28.039 2.199 1.245 0.536 0.773 0.591 CB 1.513 26 residues pruned to eliminate duplicates Z: 6 3.188 1.187 0.578 0.472 1.000 0.800 O 0.783 6 residues pruned to eliminate duplicates Z: 23 28.073 2.131 1.186 0.522 0.818 0.455 CB 1.536 23 residues pruned to eliminate duplicates Z: 15 15.779 2.035 0.894 0.533 0.714 0.500 CB 1.483 15 residues pruned to eliminate duplicates Z: 16 16.785 2.039 0.813 0.517 0.867 0.400 CB 1.330 16 residues pruned to eliminate duplicates Z: 21 19.083 2.066 1.072 0.444 0.700 0.450 CB 1.508 21 residues pruned to eliminate duplicates Z: 26 27.257 2.162 1.058 0.546 0.840 0.440 CB 1.395 26 residues pruned to eliminate duplicates Z: 23 27.122 2.154 1.000 0.543 0.818 0.545 CB 1.573 23 residues pruned to eliminate duplicates Z: 42 29.498 2.103 0.813 0.466 0.829 0.415 CB 1.509 42 residues pruned to eliminate duplicates Z: 24 29.142 2.183 1.105 0.538 0.826 0.609 CB 1.542 23 residues pruned to eliminate duplicates Z: 6 5.309 1.513 0.561 0.478 1.000 0.400 CB 1.027 6 residues pruned to eliminate duplicates Z: 44 31.846 2.144 0.960 0.464 0.837 0.581 CB 1.432 21 residues pruned to eliminate duplicates Z: 6 8.285 1.878 1.178 0.343 1.000 0.800 CA 1.074 6 residues pruned to eliminate duplicates Z: 29 21.516 2.060 0.753 0.483 0.857 0.536 CB 1.336 29 residues pruned to eliminate duplicates Z: 22 15.085 2.084 0.694 0.376 0.762 0.619 CB 1.398 22 residues pruned to eliminate duplicates Z: 30 20.340 2.062 0.633 0.477 0.862 0.690 CB 1.331 30 residues pruned to eliminate duplicates Z: 47 21.118 1.992 0.527 0.361 0.870 0.522 CB 1.367 47 residues pruned to eliminate duplicates Z: 18 17.303 2.041 0.753 0.482 0.824 0.529 CB 1.450 18 residues pruned to eliminate duplicates Z: 28 23.052 2.096 0.688 0.478 0.889 0.593 CB 1.442 28 residues pruned to eliminate duplicates Z: 21 17.989 2.097 0.691 0.391 0.850 0.650 CB 1.498 21 residues pruned to eliminate duplicates Z: 27 22.712 2.180 0.691 0.467 0.885 0.615 CB 1.412 27 residues pruned to eliminate duplicates Z: 20 14.189 2.057 0.635 0.420 0.789 0.421 CB 1.332 20 residues pruned to eliminate duplicates Z: 30 19.917 2.020 0.617 0.451 0.862 0.621 CB 1.381 30 residues pruned to eliminate duplicates Z: 21 17.794 2.068 0.782 0.378 0.850 0.550 CB 1.447 21 residues pruned to eliminate duplicates Z: 21 18.865 2.132 0.808 0.394 0.850 0.500 CB 1.440 21 residues pruned to eliminate duplicates Z: 28 22.097 2.096 0.720 0.475 0.889 0.630 CB 1.361 28 residues pruned to eliminate duplicates Z: 30 18.529 1.982 0.520 0.456 0.897 0.586 CB 1.333 30 residues pruned to eliminate duplicates Z: 30 18.921 2.052 0.540 0.450 0.862 0.552 CB 1.357 30 residues pruned to eliminate duplicates Z: 8 13.455 2.023 0.492 0.694 1.000 0.857 CB 1.411 8 residues pruned to eliminate duplicates Z: 29 18.126 2.014 0.639 0.453 0.821 0.536 CB 1.326 29 residues pruned to eliminate duplicates Z: 17 10.514 1.992 0.435 0.370 0.750 0.250 CB 1.409 17 residues pruned to eliminate duplicates Z: 42 21.133 1.911 0.725 0.425 0.854 0.634 CB 1.268 42 residues pruned to eliminate duplicates Z: 30 23.360 2.078 0.770 0.489 0.862 0.621 CB 1.384 30 residues pruned to eliminate duplicates Z: 60 35.988 2.110 0.823 0.507 0.847 0.559 CB 1.427 52 residues pruned to eliminate duplicates Z: 6 2.452 1.562 0.644 0.256 0.800 0.200 CA 0.706 6 residues pruned to eliminate duplicates Z: 32 17.946 1.924 0.707 0.451 0.871 0.710 CB 1.185 32 residues pruned to eliminate duplicates Z: 24 21.111 2.013 0.640 0.533 0.957 0.870 CB 1.349 24 residues pruned to eliminate duplicates Z: 61 28.857 2.000 0.606 0.495 0.900 0.633 CB 1.296 61 residues pruned to eliminate duplicates Z: 34 18.628 1.939 0.653 0.403 0.909 0.545 CB 1.233 34 residues pruned to eliminate duplicates Z: 36 19.399 1.920 0.669 0.469 0.914 0.714 CB 1.155 36 residues pruned to eliminate duplicates Z: 33 20.541 1.977 0.531 0.446 0.969 0.625 CB 1.310 33 residues pruned to eliminate duplicates Z: 22 22.094 2.092 0.779 0.502 0.952 0.810 CB 1.358 22 residues pruned to eliminate duplicates Z: 24 18.670 2.000 0.726 0.477 0.913 0.739 CB 1.263 24 residues pruned to eliminate duplicates Z: 55 28.477 2.010 0.696 0.498 0.926 0.630 CB 1.231 55 residues pruned to eliminate duplicates Z: 35 20.960 1.933 0.545 0.459 0.971 0.559 CB 1.294 35 residues pruned to eliminate duplicates Z: 25 17.747 2.002 0.542 0.481 0.958 0.750 CB 1.248 25 residues pruned to eliminate duplicates Z: 54 28.732 2.034 0.650 0.483 0.887 0.604 CB 1.350 54 residues pruned to eliminate duplicates Z: 60 30.454 2.057 0.660 0.466 0.932 0.559 CB 1.289 60 residues pruned to eliminate duplicates Z: 24 20.138 1.992 0.692 0.522 0.913 0.870 CB 1.335 24 residues pruned to eliminate duplicates Z: 83 36.355 2.073 0.749 0.462 0.878 0.610 CB 1.311 83 residues pruned to eliminate duplicates Z: 6 5.245 1.799 0.451 0.461 0.800 0.600 CA 1.168 6 residues pruned to eliminate duplicates Z: 33 24.168 1.970 0.733 0.507 0.969 0.719 CB 1.283 33 residues pruned to eliminate duplicates Z: 52 30.618 2.064 0.684 0.490 0.941 0.608 CB 1.324 52 residues pruned to eliminate duplicates Z: 35 20.023 1.936 0.527 0.450 0.941 0.618 CB 1.300 35 residues pruned to eliminate duplicates Z: 37 18.230 1.923 0.500 0.446 0.917 0.528 CB 1.215 37 residues pruned to eliminate duplicates Z: 34 23.687 1.987 0.648 0.530 0.939 0.667 CB 1.301 34 residues pruned to eliminate duplicates Z: 34 21.927 1.960 0.596 0.518 0.939 0.667 CB 1.276 34 residues pruned to eliminate duplicates Z: 45 22.945 1.968 0.518 0.496 0.909 0.659 CB 1.279 45 residues pruned to eliminate duplicates Z: 33 24.648 2.030 0.746 0.534 0.969 0.688 CB 1.227 33 residues pruned to eliminate duplicates Z: 10 10.083 1.899 0.527 0.503 0.889 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 10 10.539 1.902 0.766 0.403 0.778 0.556 CA 1.489 10 residues pruned to eliminate duplicates Z: 65 33.640 2.088 0.685 0.494 0.891 0.609 CB 1.350 65 residues pruned to eliminate duplicates Z: 33 21.920 1.993 0.617 0.492 0.938 0.750 CB 1.292 33 residues pruned to eliminate duplicates Z: 57 32.362 2.104 0.613 0.495 0.929 0.589 CB 1.379 57 residues pruned to eliminate duplicates Z: 47 31.316 2.060 0.620 0.527 0.957 0.717 CB 1.408 47 residues pruned to eliminate duplicates Z: 25 10.476 1.837 0.699 0.264 0.708 0.375 CB 1.265 25 residues pruned to eliminate duplicates Z: 18 16.167 2.151 0.473 0.460 0.882 0.471 CB 1.461 18 residues pruned to eliminate duplicates Z: 24 21.124 2.176 0.631 0.525 0.870 0.696 CB 1.393 24 residues pruned to eliminate duplicates Z: 22 15.971 2.086 0.564 0.440 0.857 0.571 CB 1.325 22 residues pruned to eliminate duplicates Z: 15 19.728 2.191 0.560 0.505 0.929 0.500 CB 1.653 15 residues pruned to eliminate duplicates Z: 24 19.840 2.131 0.669 0.525 0.870 0.565 CB 1.305 24 residues pruned to eliminate duplicates Z: 19 19.325 2.078 0.636 0.514 0.889 0.500 CB 1.486 19 residues pruned to eliminate duplicates Z: 23 22.407 2.090 0.671 0.616 0.909 0.636 CB 1.348 23 residues pruned to eliminate duplicates Z: 23 19.496 2.068 0.668 0.526 0.818 0.636 CB 1.435 23 residues pruned to eliminate duplicates Z: 53 32.126 2.023 0.788 0.531 0.923 0.769 CB 1.294 53 residues pruned to eliminate duplicates Z: 21 18.824 2.082 0.760 0.519 0.800 0.500 CB 1.409 21 residues pruned to eliminate duplicates Z: 60 28.255 2.022 0.668 0.454 0.864 0.644 CB 1.322 60 residues pruned to eliminate duplicates Z: 40 34.549 2.224 0.855 0.483 0.872 0.615 CB 1.566 40 residues pruned to eliminate duplicates Z: 25 22.338 2.043 0.827 0.495 0.875 0.625 CB 1.404 25 residues pruned to eliminate duplicates Z: 57 34.212 2.071 0.785 0.503 0.911 0.696 CB 1.353 57 residues pruned to eliminate duplicates Z: 28 23.476 2.110 0.836 0.476 0.852 0.593 CB 1.402 28 residues pruned to eliminate duplicates Z: 24 21.504 2.093 0.710 0.546 0.870 0.652 CB 1.377 24 residues pruned to eliminate duplicates Z: 23 11.032 1.790 0.647 0.323 0.818 0.455 CB 1.184 23 residues pruned to eliminate duplicates Z: 26 26.279 2.208 0.767 0.527 0.880 0.600 CB 1.491 26 residues pruned to eliminate duplicates Z: 35 28.362 2.184 0.732 0.505 0.912 0.647 CB 1.403 35 residues pruned to eliminate duplicates Z: 10 8.180 1.948 0.291 0.424 1.000 0.333 CA 1.173 10 residues pruned to eliminate duplicates Z: 19 18.773 2.140 0.716 0.464 0.889 0.444 CB 1.405 19 residues pruned to eliminate duplicates Z: 27 19.557 2.124 0.715 0.438 0.846 0.500 CB 1.327 27 residues pruned to eliminate duplicates Z: 16 16.042 2.158 0.542 0.459 0.867 0.533 CB 1.498 16 residues pruned to eliminate duplicates Z: 22 12.398 1.857 0.740 0.360 0.762 0.381 CB 1.277 22 residues pruned to eliminate duplicates Z: 47 27.678 2.065 0.632 0.486 0.913 0.522 CB 1.345 47 residues pruned to eliminate duplicates Z: 18 19.937 2.137 0.820 0.504 0.941 0.588 CB 1.315 18 residues pruned to eliminate duplicates Z: 22 23.290 2.159 0.820 0.482 0.905 0.524 CB 1.456 22 residues pruned to eliminate duplicates Z: 19 14.490 2.018 0.613 0.417 0.833 0.500 CB 1.374 19 residues pruned to eliminate duplicates Z: 36 22.308 2.163 0.644 0.478 0.829 0.457 CB 1.308 36 residues pruned to eliminate duplicates Z: 27 23.135 2.150 0.599 0.499 0.885 0.615 CB 1.494 27 residues pruned to eliminate duplicates Z: 45 31.210 2.147 0.932 0.506 0.841 0.659 CB 1.341 45 residues pruned to eliminate duplicates Z: 8 18.623 2.156 1.150 0.592 0.857 0.714 CB 1.621 8 residues pruned to eliminate duplicates Z: 12 18.930 2.238 1.128 0.507 0.727 0.636 CB 1.637 12 residues pruned to eliminate duplicates Z: 29 22.534 2.063 0.914 0.490 0.821 0.536 CB 1.326 29 residues pruned to eliminate duplicates Z: 7 30.283 2.422 1.221 0.699 1.000 0.833 CB 1.917 7 residues pruned to eliminate duplicates Z: 31 29.599 2.114 1.136 0.539 0.867 0.600 CB 1.330 31 residues pruned to eliminate duplicates Z: 24 22.589 2.043 0.951 0.537 0.870 0.609 CB 1.311 24 residues pruned to eliminate duplicates Z: 27 27.270 2.122 1.117 0.516 0.846 0.654 CB 1.385 27 residues pruned to eliminate duplicates Z: 18 16.007 2.055 0.871 0.526 0.824 0.647 CB 1.196 18 residues pruned to eliminate duplicates Z: 54 31.617 2.144 0.795 0.468 0.830 0.509 CB 1.404 54 residues pruned to eliminate duplicates Z: 24 21.048 2.082 0.977 0.529 0.913 0.478 CB 1.136 14 residues pruned to eliminate duplicates Z: 6 8.360 1.796 0.994 0.408 1.000 0.600 CB 1.150 Z: 7 4.181 1.329 0.356 0.443 1.000 0.167 CB 1.004 Z: 6 4.811 1.793 0.827 0.223 0.800 0.800 CA 1.135 5 residues pruned to eliminate duplicates Z: 7 5.907 2.089 0.332 0.402 0.833 0.167 CB 1.153 7 residues pruned to eliminate duplicates Z: 41 28.465 2.217 0.813 0.425 0.850 0.600 CB 1.423 49 residues pruned to eliminate duplicates Z: 30 17.876 2.112 0.643 0.406 0.828 0.414 CB 1.276 30 residues pruned to eliminate duplicates Z: 29 19.533 2.210 0.607 0.452 0.786 0.536 CB 1.390 29 residues pruned to eliminate duplicates Z: 37 27.784 2.199 0.795 0.500 0.889 0.639 CB 1.320 37 residues pruned to eliminate duplicates Z: 24 12.379 2.055 0.782 0.351 0.739 0.522 CB 1.120 24 residues pruned to eliminate duplicates Z: 40 30.276 2.182 0.806 0.516 0.897 0.641 CB 1.349 40 residues pruned to eliminate duplicates Z: 46 32.290 2.212 0.990 0.425 0.822 0.556 CB 1.438 49 residues pruned to eliminate duplicates Z: 6 5.097 1.471 0.717 0.426 1.000 0.600 N 0.974 6 residues pruned to eliminate duplicates Z: 19 17.055 2.049 0.741 0.447 0.889 0.611 CB 1.338 16 residues pruned to eliminate duplicates Z: 6 3.678 1.439 0.374 0.384 1.000 0.200 CB 0.941 Z: 6 2.104 1.440 1.045 0.322 0.800 0.400 CA 0.486 Z: 6 7.629 1.640 0.695 0.457 1.000 0.600 CA 1.282 5 residues pruned to eliminate duplicates Z: 7 3.023 1.622 0.845 0.174 0.500 0.333 CB 1.224 237 residues left after pruning, divided into chains as follows: A: 117 B: 120 CC for partial structure against native data = 41.93 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.427, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1319 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 28.675 2.142 1.003 0.551 0.864 0.500 CB 1.570 B: 10 16.009 1.987 1.030 0.553 0.889 0.667 CB 1.413 C: 12 15.119 2.100 0.883 0.553 0.818 0.364 CB 1.338 12 residues pruned to eliminate duplicates D: 20 14.017 2.039 0.717 0.421 0.842 0.632 CB 1.185 E: 12 14.365 2.027 0.733 0.521 0.818 0.727 CB 1.475 F: 92 38.918 2.058 0.756 0.484 0.857 0.527 CB 1.339 30 residues pruned to eliminate duplicates G: 23 30.781 2.116 1.369 0.512 0.864 0.636 CA 1.497 23 residues pruned to eliminate duplicates H: 17 15.110 2.118 0.823 0.424 0.812 0.562 CB 1.303 14 residues pruned to eliminate duplicates I: 39 30.450 2.158 0.731 0.480 0.947 0.553 CB 1.425 18 residues pruned to eliminate duplicates J: 12 15.953 2.199 0.817 0.383 0.818 0.545 CA 1.666 12 residues pruned to eliminate duplicates K: 9 22.864 2.146 1.236 0.712 0.875 0.750 CB 1.589 9 residues pruned to eliminate duplicates L: 22 27.009 2.127 1.038 0.588 0.810 0.714 CB 1.543 22 residues pruned to eliminate duplicates M: 29 21.286 2.207 0.618 0.453 0.929 0.571 CB 1.273 29 residues pruned to eliminate duplicates N: 19 32.365 2.110 1.087 0.673 1.000 0.667 CB 1.477 19 residues pruned to eliminate duplicates O: 25 21.598 2.178 0.656 0.508 0.833 0.667 CB 1.455 25 residues pruned to eliminate duplicates P: 29 24.356 2.039 0.958 0.459 0.893 0.679 CB 1.346 29 residues pruned to eliminate duplicates Q: 10 14.276 1.993 0.519 0.627 0.889 0.667 CB 1.570 R: 9 16.011 2.114 0.998 0.588 0.750 0.625 CB 1.641 9 residues pruned to eliminate duplicates S: 53 35.240 2.087 0.745 0.537 0.942 0.692 CB 1.373 53 residues pruned to eliminate duplicates T: 11 11.913 2.074 0.902 0.442 0.800 0.700 CB 1.268 11 residues pruned to eliminate duplicates U: 23 18.306 2.006 0.547 0.490 0.955 0.409 CB 1.331 12 residues pruned to eliminate duplicates V: 22 14.353 1.987 0.618 0.416 0.857 0.619 CB 1.241 17 residues pruned to eliminate duplicates W: 24 21.044 2.143 0.630 0.477 0.870 0.609 CB 1.479 24 residues pruned to eliminate duplicates X: 20 22.057 2.107 0.660 0.513 0.947 0.579 CB 1.507 20 residues pruned to eliminate duplicates Y: 19 16.481 2.141 0.509 0.518 0.833 0.500 CB 1.418 19 residues pruned to eliminate duplicates Z: 20 26.120 2.111 0.881 0.528 0.947 0.579 CB 1.550 20 residues pruned to eliminate duplicates Z: 8 10.653 2.110 0.691 0.567 0.714 0.714 CA 1.480 8 residues pruned to eliminate duplicates Z: 17 19.747 2.071 0.772 0.591 0.875 0.688 CB 1.410 17 residues pruned to eliminate duplicates Z: 28 20.321 2.139 0.543 0.460 0.889 0.630 CB 1.389 Z: 10 12.684 1.914 0.632 0.691 0.889 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 26 25.387 2.099 0.809 0.495 0.880 0.520 CB 1.527 26 residues pruned to eliminate duplicates Z: 26 19.647 1.983 0.830 0.501 0.840 0.520 CB 1.288 20 residues pruned to eliminate duplicates Z: 25 15.576 2.114 0.808 0.425 0.792 0.625 CB 1.135 25 residues pruned to eliminate duplicates Z: 22 21.599 2.077 0.736 0.527 0.905 0.524 CB 1.407 22 residues pruned to eliminate duplicates Z: 34 17.248 1.901 0.622 0.431 0.879 0.545 CB 1.190 34 residues pruned to eliminate duplicates Z: 9 21.028 2.233 0.767 0.663 1.000 0.750 CB 1.621 9 residues pruned to eliminate duplicates Z: 37 24.296 2.053 0.701 0.457 0.861 0.528 CB 1.408 37 residues pruned to eliminate duplicates Z: 8 9.802 1.907 0.658 0.411 0.857 0.714 CB 1.500 8 residues pruned to eliminate duplicates Z: 20 27.541 2.132 0.844 0.593 1.000 0.684 CB 1.471 20 residues pruned to eliminate duplicates Z: 10 16.283 1.947 0.857 0.599 0.889 0.778 CA 1.537 11 residues pruned to eliminate duplicates Z: 55 27.941 2.024 0.758 0.418 0.815 0.537 CB 1.429 54 residues pruned to eliminate duplicates Z: 9 7.424 1.717 0.388 0.737 0.875 0.625 CB 1.017 Z: 15 24.149 2.134 1.010 0.610 0.929 0.857 CB 1.460 15 residues pruned to eliminate duplicates Z: 29 22.476 2.081 0.818 0.470 0.857 0.643 CB 1.350 28 residues pruned to eliminate duplicates Z: 18 7.503 1.755 0.731 0.351 0.588 0.471 CB 1.197 7 residues pruned to eliminate duplicates Z: 40 29.552 2.182 0.707 0.540 0.821 0.667 CB 1.489 40 residues pruned to eliminate duplicates Z: 12 18.823 1.965 0.822 0.633 1.000 0.818 CB 1.399 Z: 21 18.642 2.059 0.610 0.511 0.950 0.800 CB 1.309 12 residues pruned to eliminate duplicates Z: 17 14.052 1.979 0.699 0.516 0.812 0.625 CB 1.266 17 residues pruned to eliminate duplicates Z: 24 13.745 2.126 0.556 0.271 0.783 0.391 CB 1.436 24 residues pruned to eliminate duplicates Z: 20 16.725 2.094 0.505 0.505 0.947 0.579 CB 1.279 20 residues pruned to eliminate duplicates Z: 8 12.582 1.976 0.756 0.567 0.857 0.714 CA 1.498 8 residues pruned to eliminate duplicates Z: 7 13.489 1.924 1.184 0.667 0.833 0.833 CB 1.347 7 residues pruned to eliminate duplicates Z: 11 21.570 2.107 1.060 0.716 1.000 0.700 CB 1.293 13 residues pruned to eliminate duplicates Z: 9 11.797 2.078 0.963 0.567 0.750 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 24 18.405 2.174 0.444 0.450 0.913 0.478 CB 1.409 24 residues pruned to eliminate duplicates Z: 26 20.064 2.068 0.676 0.514 0.880 0.440 CB 1.298 26 residues pruned to eliminate duplicates Z: 40 24.636 1.969 0.639 0.544 0.949 0.769 CB 1.235 37 residues pruned to eliminate duplicates Z: 12 11.209 1.857 0.159 0.610 0.909 0.455 CB 1.556 9 residues pruned to eliminate duplicates Z: 14 8.460 1.597 0.765 0.390 0.769 0.462 CB 1.217 14 residues pruned to eliminate duplicates Z: 38 24.981 2.202 0.646 0.429 0.919 0.595 CB 1.327 38 residues pruned to eliminate duplicates Z: 12 12.158 2.073 1.102 0.413 0.727 0.636 CB 1.266 12 residues pruned to eliminate duplicates Z: 21 19.100 2.031 0.642 0.537 0.950 0.850 CB 1.301 21 residues pruned to eliminate duplicates Z: 20 17.891 2.124 0.612 0.517 0.947 0.737 CB 1.244 20 residues pruned to eliminate duplicates Z: 19 28.647 2.108 0.864 0.695 1.000 0.833 CB 1.439 19 residues pruned to eliminate duplicates Z: 13 9.436 1.702 0.281 0.532 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 23 25.831 2.119 1.230 0.523 0.864 0.591 CB 1.319 23 residues pruned to eliminate duplicates Z: 19 12.851 2.098 0.705 0.260 0.833 0.500 CB 1.337 19 residues pruned to eliminate duplicates Z: 9 8.867 1.816 0.124 0.697 1.000 0.750 CB 1.283 9 residues pruned to eliminate duplicates Z: 39 22.276 2.040 0.553 0.447 0.895 0.684 CB 1.346 39 residues pruned to eliminate duplicates Z: 13 14.321 1.834 0.613 0.486 1.000 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 21 16.077 2.117 0.709 0.466 0.900 0.600 CB 1.143 21 residues pruned to eliminate duplicates Z: 8 10.504 2.254 0.608 0.551 0.714 0.571 CA 1.459 8 residues pruned to eliminate duplicates Z: 17 17.638 2.062 0.825 0.502 0.812 0.562 CB 1.439 17 residues pruned to eliminate duplicates Z: 42 29.603 2.084 0.654 0.525 0.976 0.659 CB 1.341 42 residues pruned to eliminate duplicates Z: 10 10.991 1.970 0.428 0.585 0.778 0.556 N 1.544 10 residues pruned to eliminate duplicates Z: 63 31.387 2.064 0.631 0.481 0.887 0.629 CB 1.361 63 residues pruned to eliminate duplicates Z: 24 14.118 1.883 0.426 0.548 0.913 0.739 CB 1.146 24 residues pruned to eliminate duplicates Z: 23 17.627 2.000 0.554 0.469 0.955 0.727 CB 1.307 23 residues pruned to eliminate duplicates Z: 21 16.300 2.117 0.696 0.391 0.850 0.450 CB 1.340 21 residues pruned to eliminate duplicates Z: 29 19.963 2.086 0.659 0.433 0.857 0.571 CB 1.364 41 residues pruned to eliminate duplicates Z: 7 11.396 1.846 0.919 0.753 0.833 0.833 CB 1.257 7 residues pruned to eliminate duplicates 7 1.997 1.688 0.025 0.335 0.500 0.333 O 1.128 ? Z: 10 6.257 1.642 0.515 0.430 0.889 0.556 CA 1.014 10 residues pruned to eliminate duplicates Z: 83 32.064 2.042 0.530 0.464 0.878 0.524 CB 1.339 83 residues pruned to eliminate duplicates Z: 15 11.289 1.853 0.460 0.505 0.786 0.571 CB 1.413 15 residues pruned to eliminate duplicates Z: 75 32.597 2.067 0.565 0.455 0.919 0.595 CB 1.335 75 residues pruned to eliminate duplicates Z: 28 21.717 1.972 0.770 0.562 0.852 0.667 CB 1.324 28 residues pruned to eliminate duplicates Z: 9 2.616 1.871 -0.198 0.500 0.750 0.500 CB 0.822 9 residues pruned to eliminate duplicates Z: 22 17.790 2.047 0.545 0.549 1.000 0.714 CB 1.170 22 residues pruned to eliminate duplicates Z: 21 14.982 2.085 0.576 0.382 0.850 0.500 CB 1.360 20 residues pruned to eliminate duplicates Z: 38 23.249 2.149 0.539 0.398 0.919 0.514 CB 1.399 38 residues pruned to eliminate duplicates Z: 62 30.477 2.070 0.545 0.516 0.918 0.557 CB 1.309 62 residues pruned to eliminate duplicates Z: 30 20.213 2.055 0.572 0.450 0.897 0.552 CB 1.364 30 residues pruned to eliminate duplicates Z: 42 27.899 2.014 0.780 0.501 0.902 0.707 CB 1.346 42 residues pruned to eliminate duplicates Z: 20 15.973 2.096 0.533 0.389 0.895 0.579 CB 1.433 20 residues pruned to eliminate duplicates Z: 16 15.197 1.993 0.487 0.475 1.000 0.533 CB 1.359 16 residues pruned to eliminate duplicates Z: 9 16.389 2.200 0.645 0.729 0.875 0.750 CA 1.489 9 residues pruned to eliminate duplicates Z: 10 18.590 2.103 0.617 0.671 1.000 0.778 CB 1.555 10 residues pruned to eliminate duplicates Z: 19 17.752 2.217 0.687 0.368 0.889 0.500 CB 1.450 19 residues pruned to eliminate duplicates Z: 11 5.786 1.626 -0.124 0.736 0.900 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 21 13.428 1.912 0.622 0.478 0.850 0.500 CB 1.165 21 residues pruned to eliminate duplicates Z: 22 18.781 2.011 0.632 0.533 1.000 0.762 CB 1.209 22 residues pruned to eliminate duplicates Z: 8 8.243 1.904 0.420 0.762 0.857 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 21 15.703 2.099 0.657 0.370 0.850 0.500 CB 1.366 22 residues pruned to eliminate duplicates Z: 57 33.515 2.124 0.732 0.489 0.911 0.589 CB 1.352 57 residues pruned to eliminate duplicates Z: 9 4.980 1.742 -0.148 0.446 0.875 0.625 CB 1.433 Z: 10 3.806 1.700 -0.045 0.395 0.667 0.333 O 1.309 Z: 8 7.797 1.670 0.449 0.610 0.857 0.429 CB 1.280 8 residues pruned to eliminate duplicates Z: 17 14.233 1.957 0.823 0.493 0.875 0.562 CB 1.148 17 residues pruned to eliminate duplicates Z: 10 9.692 1.823 0.679 0.543 0.778 0.778 CB 1.301 10 residues pruned to eliminate duplicates Z: 11 5.790 1.822 -0.017 0.463 0.800 0.500 CB 1.327 Z: 29 16.552 2.137 0.486 0.395 0.821 0.536 CB 1.340 29 residues pruned to eliminate duplicates Z: 8 5.039 1.871 0.165 0.694 0.857 0.714 CB 0.853 8 residues pruned to eliminate duplicates Z: 12 13.744 1.961 0.602 0.594 0.909 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 26 20.507 1.991 0.865 0.471 0.840 0.560 CB 1.354 26 residues pruned to eliminate duplicates Z: 16 16.379 2.144 0.889 0.441 0.867 0.400 CB 1.280 16 residues pruned to eliminate duplicates Z: 22 13.741 2.009 0.662 0.388 0.762 0.571 CB 1.327 22 residues pruned to eliminate duplicates Z: 22 22.535 2.070 0.878 0.633 0.905 0.762 CB 1.234 22 residues pruned to eliminate duplicates Z: 6 3.580 1.764 0.234 0.215 0.800 0.400 CB 1.287 6 residues pruned to eliminate duplicates Z: 16 14.328 1.994 0.630 0.416 0.933 0.800 CB 1.331 16 residues pruned to eliminate duplicates Z: 16 12.985 1.729 0.652 0.469 0.933 0.600 CB 1.298 16 residues pruned to eliminate duplicates Z: 22 18.373 1.996 0.530 0.519 0.952 0.810 CB 1.353 22 residues pruned to eliminate duplicates Z: 22 25.661 2.117 0.826 0.651 0.952 0.762 CB 1.321 22 residues pruned to eliminate duplicates Z: 23 18.035 1.954 0.579 0.529 0.909 0.727 CB 1.333 23 residues pruned to eliminate duplicates Z: 22 16.211 1.979 0.565 0.495 0.905 0.762 CB 1.268 22 residues pruned to eliminate duplicates Z: 70 33.793 2.064 0.643 0.522 0.899 0.594 CB 1.306 70 residues pruned to eliminate duplicates Z: 6 6.099 1.761 1.009 0.779 0.800 0.800 CB 0.753 Z: 19 12.243 2.004 0.548 0.365 0.778 0.500 CB 1.382 19 residues pruned to eliminate duplicates Z: 42 34.162 2.085 0.886 0.544 0.927 0.732 CB 1.402 42 residues pruned to eliminate duplicates Z: 14 13.312 1.994 0.743 0.428 0.923 0.462 CB 1.240 14 residues pruned to eliminate duplicates Z: 9 6.053 1.896 0.303 0.598 0.875 0.500 CB 0.902 9 residues pruned to eliminate duplicates Z: 25 19.893 2.117 0.566 0.443 0.917 0.625 CB 1.417 25 residues pruned to eliminate duplicates Z: 23 22.072 2.103 0.948 0.547 0.773 0.591 CB 1.419 23 residues pruned to eliminate duplicates Z: 22 16.745 2.049 0.856 0.416 0.857 0.619 CB 1.224 22 residues pruned to eliminate duplicates Z: 7 3.938 1.477 0.523 0.649 0.667 0.500 CB 0.932 Z: 42 22.885 2.009 0.644 0.484 0.878 0.634 CB 1.252 42 residues pruned to eliminate duplicates Z: 75 31.095 2.090 0.740 0.415 0.851 0.622 CB 1.276 96 residues pruned to eliminate duplicates Z: 9 10.928 2.041 1.065 0.372 0.750 0.625 CB 1.401 9 residues pruned to eliminate duplicates Z: 22 20.046 2.029 0.623 0.517 0.952 0.810 CB 1.371 22 residues pruned to eliminate duplicates Z: 18 20.866 2.142 0.958 0.533 0.824 0.647 CB 1.419 18 residues pruned to eliminate duplicates Z: 25 13.648 1.989 0.446 0.436 0.833 0.625 CB 1.242 32 residues pruned to eliminate duplicates Z: 25 15.890 1.934 0.633 0.450 0.917 0.708 CB 1.179 25 residues pruned to eliminate duplicates Z: 34 26.030 2.063 0.686 0.529 0.909 0.576 CB 1.393 34 residues pruned to eliminate duplicates Z: 55 29.977 1.985 0.681 0.504 0.926 0.648 CB 1.315 61 residues pruned to eliminate duplicates Z: 7 5.374 1.513 0.782 0.383 0.833 0.667 N 1.106 Z: 9 12.938 2.028 0.673 0.745 0.875 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 21 18.490 2.077 0.757 0.483 0.850 0.450 CB 1.356 21 residues pruned to eliminate duplicates Z: 7 4.188 1.715 0.423 0.406 0.667 0.500 CA 1.160 7 residues pruned to eliminate duplicates Z: 23 19.321 2.004 0.680 0.585 0.955 0.909 CB 1.182 23 residues pruned to eliminate duplicates Z: 50 24.863 2.018 0.717 0.474 0.857 0.551 CB 1.228 50 residues pruned to eliminate duplicates Z: 40 27.451 2.053 0.682 0.509 0.923 0.641 CB 1.367 40 residues pruned to eliminate duplicates Z: 12 12.270 1.861 0.490 0.630 0.909 0.545 CB 1.299 Z: 25 22.347 2.046 0.978 0.514 0.792 0.583 CB 1.403 Z: 14 6.954 1.692 0.522 0.485 0.846 0.538 CB 0.899 Z: 13 7.691 1.811 0.099 0.509 0.833 0.500 CB 1.326 Z: 16 6.399 1.651 0.282 0.438 0.733 0.533 N 1.135 Z: 12 13.151 1.838 0.860 0.568 0.909 0.636 CB 1.194 12 residues pruned to eliminate duplicates Z: 27 19.980 2.059 0.674 0.534 0.846 0.654 CB 1.299 27 residues pruned to eliminate duplicates Z: 45 27.943 2.065 0.934 0.400 0.818 0.477 CB 1.432 45 residues pruned to eliminate duplicates Z: 12 14.957 2.057 0.574 0.645 0.909 0.636 CB 1.338 12 residues pruned to eliminate duplicates Z: 8 5.731 1.750 -0.030 0.644 0.857 0.571 CB 1.300 7 residues pruned to eliminate duplicates Z: 6 3.672 1.811 -0.211 0.526 1.000 0.800 CB 1.120 Z: 21 20.508 2.003 0.621 0.605 0.950 0.850 CB 1.346 21 residues pruned to eliminate duplicates Z: 12 11.153 1.925 0.670 0.440 0.909 0.727 CB 1.224 12 residues pruned to eliminate duplicates Z: 10 4.631 1.620 0.157 0.376 0.778 0.556 N 1.209 Z: 7 22.912 2.112 1.033 0.778 1.000 1.000 CA 1.705 7 residues pruned to eliminate duplicates Z: 14 16.421 1.793 0.527 0.695 1.000 0.692 CB 1.391 14 residues pruned to eliminate duplicates Z: 51 32.385 2.170 0.763 0.451 0.860 0.580 CB 1.464 51 residues pruned to eliminate duplicates Z: 6 4.851 1.815 0.511 0.482 0.600 0.600 CB 1.343 6 residues pruned to eliminate duplicates Z: 9 9.744 1.837 1.129 0.610 0.875 0.625 CB 0.907 Z: 7 7.685 1.857 0.008 0.731 1.000 0.667 CB 1.361 6 residues pruned to eliminate duplicates Z: 13 6.756 1.822 0.933 0.224 0.667 0.417 CB 1.147 13 residues pruned to eliminate duplicates Z: 10 11.169 1.837 0.662 0.498 0.889 0.667 CB 1.375 10 residues pruned to eliminate duplicates Z: 26 21.496 2.107 0.649 0.525 0.880 0.680 CB 1.372 26 residues pruned to eliminate duplicates Z: 22 11.666 2.010 0.584 0.374 0.714 0.476 CB 1.281 22 residues pruned to eliminate duplicates Z: 6 5.537 1.490 0.307 0.841 1.000 0.800 O 0.948 Z: 35 19.279 2.009 0.620 0.437 0.882 0.559 CB 1.228 35 residues pruned to eliminate duplicates Z: 6 7.914 1.811 0.557 0.685 1.000 1.000 CA 1.059 6 residues pruned to eliminate duplicates Z: 7 5.591 1.829 -0.145 0.691 1.000 0.833 CB 1.225 Z: 14 21.667 2.252 0.685 0.574 0.923 0.692 CB 1.597 14 residues pruned to eliminate duplicates Z: 7 4.957 1.706 -0.199 0.492 1.000 0.333 CB 1.493 Z: 6 4.856 1.693 0.281 0.494 0.800 0.600 N 1.260 4 residues pruned to eliminate duplicates Z: 9 9.564 1.809 1.006 0.477 0.750 0.625 CB 1.272 7 residues pruned to eliminate duplicates Z: 13 7.794 1.780 0.644 0.542 0.917 0.583 CB 0.805 23 residues pruned to eliminate duplicates Z: 10 10.469 1.853 0.678 0.582 0.778 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 8 18.458 2.195 1.045 0.648 0.857 0.857 CB 1.578 8 residues pruned to eliminate duplicates Z: 13 7.179 1.797 0.261 0.467 0.833 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 7 9.284 1.815 0.677 0.615 0.833 0.833 CA 1.341 7 residues pruned to eliminate duplicates Z: 11 5.734 1.658 0.688 0.383 0.700 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 17 15.918 2.140 0.817 0.467 0.812 0.625 CB 1.302 17 residues pruned to eliminate duplicates Z: 16 17.843 1.913 0.940 0.521 0.800 0.600 CA 1.519 17 residues pruned to eliminate duplicates Z: 10 5.108 1.561 0.386 0.320 1.000 0.333 CB 0.959 10 residues pruned to eliminate duplicates Z: 55 19.002 1.844 0.460 0.431 0.833 0.556 CB 1.238 55 residues pruned to eliminate duplicates Z: 10 10.523 1.884 0.763 0.570 0.778 0.667 CB 1.269 10 residues pruned to eliminate duplicates Z: 18 15.985 2.107 0.469 0.490 1.000 0.706 CB 1.265 18 residues pruned to eliminate duplicates Z: 7 4.829 1.650 0.516 0.447 0.833 0.500 CB 0.999 Z: 14 13.861 1.867 0.727 0.448 0.923 0.615 CB 1.362 14 residues pruned to eliminate duplicates Z: 12 8.084 1.819 0.117 0.498 0.909 0.545 CB 1.323 13 residues pruned to eliminate duplicates Z: 44 24.110 2.090 0.565 0.452 0.884 0.605 CB 1.336 44 residues pruned to eliminate duplicates Z: 40 27.893 2.154 0.726 0.471 0.872 0.590 CB 1.420 40 residues pruned to eliminate duplicates Z: 35 23.804 2.012 0.724 0.538 0.853 0.588 CB 1.329 35 residues pruned to eliminate duplicates Z: 19 16.183 2.001 0.847 0.409 0.833 0.444 CB 1.363 45 residues pruned to eliminate duplicates Z: 10 4.143 1.684 -0.126 0.506 0.889 0.778 CB 1.049 16 residues pruned to eliminate duplicates Z: 46 29.920 2.071 0.702 0.515 0.889 0.622 CB 1.403 46 residues pruned to eliminate duplicates Z: 14 10.816 1.822 0.698 0.569 0.846 0.615 CB 1.072 14 residues pruned to eliminate duplicates Z: 10 7.192 1.648 0.406 0.449 0.889 0.556 CB 1.226 23 residues pruned to eliminate duplicates Z: 9 3.945 1.769 -0.146 0.590 0.875 0.625 CB 0.968 9 residues pruned to eliminate duplicates Z: 21 17.857 2.122 0.583 0.429 0.900 0.550 CB 1.422 21 residues pruned to eliminate duplicates Z: 39 24.291 2.176 0.725 0.376 0.868 0.553 CB 1.379 39 residues pruned to eliminate duplicates Z: 9 6.732 1.794 0.648 0.441 0.750 0.625 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 13.885 1.623 0.714 0.799 1.000 1.000 N 1.359 9 residues pruned to eliminate duplicates Z: 6 3.663 1.787 -0.190 0.574 0.800 0.600 CB 1.317 Z: 20 15.522 2.093 0.745 0.354 0.842 0.474 CB 1.355 20 residues pruned to eliminate duplicates Z: 10 18.490 2.106 0.832 0.725 0.889 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 8 5.674 1.702 0.810 0.291 0.714 0.286 CA 1.233 8 residues pruned to eliminate duplicates Z: 11 11.662 1.627 0.875 0.626 0.900 0.700 CB 1.193 13 residues pruned to eliminate duplicates Z: 22 15.191 1.987 0.625 0.402 0.810 0.571 CB 1.405 22 residues pruned to eliminate duplicates Z: 14 16.974 2.008 0.767 0.470 0.923 0.692 CB 1.482 14 residues pruned to eliminate duplicates Z: 6 3.627 1.685 -0.175 0.485 1.000 0.600 CB 1.185 7 residues pruned to eliminate duplicates Z: 10 3.747 1.512 -0.004 0.553 0.778 0.778 CB 1.013 7 residues pruned to eliminate duplicates Z: 9 8.616 1.779 0.603 0.644 1.000 0.875 CB 0.934 9 residues pruned to eliminate duplicates Z: 22 21.929 1.991 0.885 0.516 0.952 0.619 CB 1.317 33 residues pruned to eliminate duplicates Z: 13 8.725 1.710 0.564 0.546 0.917 0.667 CB 0.983 15 residues pruned to eliminate duplicates Z: 13 6.888 1.588 0.306 0.599 1.000 0.750 CB 0.872 13 residues pruned to eliminate duplicates Z: 27 26.136 2.223 0.800 0.477 0.923 0.654 CB 1.420 27 residues pruned to eliminate duplicates Z: 7 7.612 1.713 0.475 0.726 1.000 0.667 CB 1.003 Z: 71 36.046 2.076 0.625 0.521 0.929 0.614 CB 1.346 71 residues pruned to eliminate duplicates Z: 19 20.184 1.988 0.609 0.608 0.889 0.667 CB 1.511 19 residues pruned to eliminate duplicates Z: 22 16.316 1.948 0.494 0.512 0.952 0.810 CB 1.269 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 28.150 2.181 1.031 0.552 0.826 0.478 CB 1.525 Z: 6 6.313 1.863 0.404 0.226 1.000 0.200 CA 1.486 6 residues pruned to eliminate duplicates Z: 27 35.812 2.213 1.188 0.606 0.885 0.538 CB 1.482 51 residues pruned to eliminate duplicates Z: 20 18.806 1.972 1.056 0.488 0.789 0.526 CB 1.365 Z: 6 5.151 1.516 1.042 0.370 0.800 0.600 CA 1.070 6 residues pruned to eliminate duplicates Z: 29 18.053 2.103 0.493 0.436 0.857 0.500 CB 1.354 29 residues pruned to eliminate duplicates Z: 20 16.527 2.138 0.650 0.397 0.789 0.421 CB 1.519 20 residues pruned to eliminate duplicates Z: 23 13.588 2.026 0.682 0.314 0.818 0.455 CB 1.277 23 residues pruned to eliminate duplicates Z: 29 19.902 2.085 0.576 0.463 0.857 0.500 CB 1.386 29 residues pruned to eliminate duplicates Z: 22 14.729 2.072 0.723 0.370 0.810 0.571 CB 1.278 22 residues pruned to eliminate duplicates Z: 22 16.048 2.109 0.705 0.362 0.810 0.429 CB 1.395 22 residues pruned to eliminate duplicates Z: 20 17.189 2.130 0.664 0.403 0.842 0.579 CB 1.463 20 residues pruned to eliminate duplicates Z: 19 17.772 2.199 0.646 0.416 0.833 0.444 CB 1.516 19 residues pruned to eliminate duplicates Z: 28 20.987 2.133 0.587 0.486 0.889 0.556 CB 1.362 28 residues pruned to eliminate duplicates Z: 6 6.761 1.708 0.692 0.661 0.800 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 23 16.021 2.035 0.800 0.355 0.818 0.500 CB 1.332 23 residues pruned to eliminate duplicates Z: 22 15.856 2.087 0.689 0.354 0.810 0.524 CB 1.419 22 residues pruned to eliminate duplicates Z: 23 17.933 2.024 0.743 0.355 0.864 0.409 CB 1.468 23 residues pruned to eliminate duplicates Z: 21 16.088 2.102 0.725 0.367 0.850 0.450 CB 1.346 21 residues pruned to eliminate duplicates Z: 34 17.103 1.950 0.576 0.390 0.818 0.455 CB 1.330 34 residues pruned to eliminate duplicates Z: 28 18.122 2.117 0.497 0.445 0.852 0.519 CB 1.367 28 residues pruned to eliminate duplicates Z: 14 12.073 1.911 0.572 0.548 0.923 0.538 CB 1.153 14 residues pruned to eliminate duplicates Z: 11 11.339 1.891 0.494 0.559 0.900 0.700 CB 1.332 11 residues pruned to eliminate duplicates Z: 13 9.570 1.999 0.481 0.502 0.833 0.500 CB 1.117 13 residues pruned to eliminate duplicates Z: 29 19.788 2.054 0.759 0.473 0.786 0.536 CB 1.354 29 residues pruned to eliminate duplicates Z: 10 9.141 1.951 0.498 0.606 0.778 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 12 13.001 2.010 0.950 0.532 0.818 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 63 33.629 2.047 0.832 0.505 0.839 0.581 CB 1.352 59 residues pruned to eliminate duplicates Z: 6 4.468 1.594 0.427 0.351 1.000 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 8 11.214 1.934 0.790 0.572 0.714 0.714 CB 1.600 9 residues pruned to eliminate duplicates 6 1.637 1.422 0.127 0.299 0.600 0.600 C 0.953 ? Z: 7 5.537 1.713 1.092 0.324 0.667 0.333 CB 1.148 7 residues pruned to eliminate duplicates Z: 27 17.354 1.981 0.460 0.476 0.885 0.692 CB 1.363 26 residues pruned to eliminate duplicates Z: 6 5.441 1.711 0.894 0.360 0.800 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 12 14.168 1.831 0.657 0.559 0.909 0.636 CB 1.463 12 residues pruned to eliminate duplicates Z: 10 18.622 2.042 0.960 0.612 1.000 0.889 CB 1.394 10 residues pruned to eliminate duplicates Z: 13 25.633 2.010 1.048 0.712 0.917 0.667 CB 1.618 13 residues pruned to eliminate duplicates Z: 14 13.213 1.936 0.745 0.463 0.846 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 20 17.082 1.925 0.723 0.511 0.895 0.737 CB 1.306 20 residues pruned to eliminate duplicates Z: 18 14.653 1.998 0.739 0.397 0.824 0.471 CB 1.385 18 residues pruned to eliminate duplicates Z: 16 17.705 2.036 0.551 0.370 0.933 0.533 CB 1.784 16 residues pruned to eliminate duplicates Z: 58 34.187 2.061 0.749 0.497 0.860 0.579 CB 1.466 58 residues pruned to eliminate duplicates Z: 37 26.272 2.023 0.698 0.493 0.944 0.667 CB 1.360 37 residues pruned to eliminate duplicates Z: 13 16.612 2.105 0.540 0.542 0.917 0.667 CB 1.549 13 residues pruned to eliminate duplicates Z: 26 23.096 2.069 0.700 0.597 0.920 0.640 CB 1.301 26 residues pruned to eliminate duplicates Z: 29 21.911 1.988 0.702 0.448 0.893 0.536 CB 1.445 29 residues pruned to eliminate duplicates Z: 54 34.851 2.104 0.813 0.519 0.887 0.547 CB 1.388 54 residues pruned to eliminate duplicates Z: 43 25.024 2.106 0.589 0.460 0.881 0.500 CB 1.364 43 residues pruned to eliminate duplicates Z: 35 21.602 2.031 0.749 0.481 0.853 0.647 CB 1.247 35 residues pruned to eliminate duplicates Z: 43 19.804 1.985 0.558 0.411 0.905 0.524 CB 1.199 43 residues pruned to eliminate duplicates Z: 19 11.740 1.957 0.432 0.396 0.833 0.444 CA 1.322 19 residues pruned to eliminate duplicates Z: 64 33.429 2.066 0.698 0.502 0.905 0.524 CB 1.324 64 residues pruned to eliminate duplicates Z: 52 27.676 2.060 0.689 0.465 0.882 0.608 CB 1.307 52 residues pruned to eliminate duplicates Z: 40 26.692 2.128 0.683 0.422 0.897 0.513 CB 1.442 25 residues pruned to eliminate duplicates Z: 8 5.667 1.795 0.470 0.350 0.857 0.429 CB 1.114 8 residues pruned to eliminate duplicates Z: 37 29.721 2.253 0.804 0.497 0.889 0.639 CB 1.375 37 residues pruned to eliminate duplicates Z: 24 14.834 2.084 0.786 0.332 0.826 0.435 CB 1.209 24 residues pruned to eliminate duplicates Z: 59 34.986 2.203 0.862 0.471 0.828 0.621 CB 1.394 59 residues pruned to eliminate duplicates Z: 38 30.688 2.238 0.809 0.496 0.919 0.622 CB 1.363 38 residues pruned to eliminate duplicates Z: 23 12.660 2.164 0.739 0.235 0.727 0.500 CB 1.342 23 residues pruned to eliminate duplicates Z: 46 30.918 2.241 0.839 0.477 0.844 0.689 CB 1.356 46 residues pruned to eliminate duplicates Z: 23 20.368 2.057 0.740 0.486 0.864 0.591 CB 1.425 23 residues pruned to eliminate duplicates Z: 42 26.722 2.211 0.742 0.393 0.829 0.585 CB 1.464 42 residues pruned to eliminate duplicates Z: 21 25.295 2.111 0.792 0.557 0.950 0.600 CB 1.490 21 residues pruned to eliminate duplicates Z: 12 11.160 1.966 0.741 0.569 0.727 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 19 26.779 2.193 0.798 0.580 0.944 0.667 CA 1.570 19 residues pruned to eliminate duplicates Z: 18 27.021 2.220 0.713 0.629 1.000 0.824 CB 1.527 18 residues pruned to eliminate duplicates Z: 19 23.692 2.213 0.613 0.569 0.944 0.611 CB 1.548 19 residues pruned to eliminate duplicates Z: 42 27.825 2.116 0.746 0.499 0.878 0.683 CB 1.342 42 residues pruned to eliminate duplicates Z: 41 27.346 2.119 0.692 0.511 0.925 0.675 CB 1.290 41 residues pruned to eliminate duplicates Z: 20 22.902 2.141 0.817 0.478 0.895 0.579 CB 1.543 20 residues pruned to eliminate duplicates Z: 19 25.119 2.112 0.853 0.620 0.944 0.611 CB 1.430 19 residues pruned to eliminate duplicates Z: 19 27.024 2.187 0.823 0.590 0.944 0.667 CB 1.552 19 residues pruned to eliminate duplicates Z: 10 17.192 2.153 0.864 0.470 0.889 0.778 CA 1.657 10 residues pruned to eliminate duplicates Z: 20 28.237 2.187 0.955 0.563 0.947 0.684 CB 1.505 20 residues pruned to eliminate duplicates Z: 20 28.187 2.270 0.808 0.635 0.895 0.684 CB 1.552 20 residues pruned to eliminate duplicates Z: 41 30.182 2.196 0.865 0.495 0.925 0.525 CB 1.265 41 residues pruned to eliminate duplicates Z: 19 22.737 2.188 0.677 0.611 0.889 0.611 CB 1.479 19 residues pruned to eliminate duplicates Z: 52 32.301 2.056 0.716 0.482 0.941 0.647 CB 1.387 52 residues pruned to eliminate duplicates Z: 51 27.760 2.041 0.745 0.487 0.900 0.640 CB 1.241 51 residues pruned to eliminate duplicates Z: 41 32.736 2.142 0.745 0.547 0.925 0.750 CB 1.430 41 residues pruned to eliminate duplicates Z: 56 30.469 2.029 0.628 0.478 0.945 0.673 CB 1.345 56 residues pruned to eliminate duplicates Z: 61 29.740 2.050 0.574 0.468 0.867 0.600 CB 1.419 61 residues pruned to eliminate duplicates Z: 52 30.972 1.994 0.686 0.518 0.922 0.667 CB 1.376 52 residues pruned to eliminate duplicates Z: 72 33.382 2.073 0.594 0.494 0.887 0.592 CB 1.359 72 residues pruned to eliminate duplicates Z: 41 29.962 2.079 0.738 0.559 0.950 0.750 CB 1.303 41 residues pruned to eliminate duplicates Z: 25 17.304 1.943 0.740 0.460 0.917 0.750 CB 1.187 25 residues pruned to eliminate duplicates Z: 55 28.442 2.025 0.609 0.506 0.889 0.630 CB 1.328 55 residues pruned to eliminate duplicates Z: 64 25.440 2.082 0.512 0.418 0.841 0.571 CB 1.318 64 residues pruned to eliminate duplicates Z: 41 30.369 2.165 0.846 0.498 0.900 0.675 CB 1.337 41 residues pruned to eliminate duplicates Z: 66 31.623 2.092 0.788 0.434 0.892 0.646 CB 1.259 66 residues pruned to eliminate duplicates Z: 56 27.918 2.000 0.639 0.491 0.891 0.673 CB 1.301 56 residues pruned to eliminate duplicates Z: 23 18.405 2.007 0.658 0.479 0.955 0.682 CB 1.262 23 residues pruned to eliminate duplicates Z: 33 18.716 1.987 0.498 0.474 0.938 0.656 CB 1.217 33 residues pruned to eliminate duplicates Z: 33 20.188 2.056 0.503 0.439 0.875 0.625 CB 1.405 33 residues pruned to eliminate duplicates Z: 64 35.134 2.159 0.786 0.460 0.857 0.587 CB 1.396 64 residues pruned to eliminate duplicates Z: 44 26.827 1.946 0.688 0.533 0.930 0.698 CB 1.297 44 residues pruned to eliminate duplicates Z: 32 19.238 1.942 0.707 0.435 0.903 0.645 CB 1.235 32 residues pruned to eliminate duplicates Z: 49 28.848 2.045 0.680 0.492 0.896 0.604 CB 1.364 49 residues pruned to eliminate duplicates Z: 51 20.635 1.933 0.635 0.416 0.860 0.600 CB 1.172 51 residues pruned to eliminate duplicates Z: 30 22.484 2.004 0.755 0.526 0.966 0.759 CB 1.198 30 residues pruned to eliminate duplicates Z: 30 20.574 1.937 0.665 0.581 0.966 0.724 CB 1.135 30 residues pruned to eliminate duplicates Z: 43 25.466 2.032 0.650 0.519 0.881 0.643 CB 1.307 43 residues pruned to eliminate duplicates Z: 56 32.226 2.089 0.752 0.484 0.891 0.564 CB 1.354 56 residues pruned to eliminate duplicates Z: 37 22.078 1.963 0.754 0.525 0.861 0.639 CB 1.210 37 residues pruned to eliminate duplicates Z: 29 20.716 2.080 0.539 0.530 0.857 0.571 CB 1.384 29 residues pruned to eliminate duplicates Z: 13 11.012 1.869 0.640 0.501 0.750 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 7 9.687 1.888 0.992 0.551 0.833 0.500 CB 1.200 Z: 6 3.998 1.237 1.230 0.311 0.800 0.400 CB 1.000 6 residues pruned to eliminate duplicates Z: 71 34.903 2.058 0.677 0.536 0.929 0.614 CB 1.257 78 residues pruned to eliminate duplicates Z: 9 11.626 1.901 0.723 0.524 0.875 0.625 N 1.401 9 residues pruned to eliminate duplicates Z: 21 17.852 2.116 0.494 0.535 0.900 0.550 CB 1.355 21 residues pruned to eliminate duplicates Z: 28 15.746 1.965 0.548 0.477 0.852 0.593 CB 1.197 28 residues pruned to eliminate duplicates Z: 50 37.897 2.179 0.880 0.513 0.898 0.551 CB 1.452 50 residues pruned to eliminate duplicates Z: 22 19.711 2.000 0.969 0.497 0.762 0.619 CB 1.437 22 residues pruned to eliminate duplicates Z: 25 20.255 2.048 0.599 0.581 0.917 0.625 CB 1.274 25 residues pruned to eliminate duplicates Z: 24 19.185 2.056 0.674 0.517 0.870 0.652 CB 1.315 24 residues pruned to eliminate duplicates Z: 22 15.671 2.043 0.747 0.455 0.762 0.571 CB 1.316 22 residues pruned to eliminate duplicates Z: 20 18.709 2.128 0.692 0.539 0.842 0.579 CB 1.362 20 residues pruned to eliminate duplicates Z: 19 18.978 2.154 0.710 0.472 0.889 0.556 CB 1.406 19 residues pruned to eliminate duplicates Z: 10 12.413 1.830 0.812 0.582 0.889 0.556 CA 1.297 10 residues pruned to eliminate duplicates Z: 32 21.434 1.942 0.891 0.496 0.806 0.516 CB 1.305 32 residues pruned to eliminate duplicates Z: 20 19.388 2.124 0.862 0.503 0.789 0.526 CB 1.420 20 residues pruned to eliminate duplicates Z: 23 19.303 1.992 0.589 0.565 0.909 0.591 CB 1.344 23 residues pruned to eliminate duplicates Z: 20 15.918 2.108 0.508 0.485 0.947 0.474 CB 1.231 20 residues pruned to eliminate duplicates Z: 26 22.277 2.136 0.681 0.486 0.880 0.680 CB 1.429 26 residues pruned to eliminate duplicates Z: 24 24.270 2.151 0.792 0.499 0.913 0.696 CB 1.439 24 residues pruned to eliminate duplicates Z: 42 26.874 2.180 0.653 0.489 0.854 0.634 CB 1.380 42 residues pruned to eliminate duplicates Z: 38 22.258 2.103 0.528 0.463 0.892 0.514 CB 1.326 38 residues pruned to eliminate duplicates Z: 19 16.649 2.002 0.564 0.414 0.944 0.444 CB 1.452 19 residues pruned to eliminate duplicates Z: 21 15.774 2.116 0.669 0.470 0.850 0.550 CB 1.211 21 residues pruned to eliminate duplicates Z: 19 16.605 2.145 0.560 0.476 0.889 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 38 29.493 2.217 0.753 0.526 0.892 0.595 CB 1.364 38 residues pruned to eliminate duplicates Z: 40 32.195 2.233 0.793 0.488 0.872 0.538 CB 1.495 40 residues pruned to eliminate duplicates Z: 36 23.014 2.156 0.556 0.512 0.857 0.571 CB 1.336 36 residues pruned to eliminate duplicates Z: 20 12.086 2.010 0.500 0.400 0.789 0.526 CB 1.294 20 residues pruned to eliminate duplicates Z: 10 6.553 2.032 0.370 0.481 0.778 0.556 CB 1.028 10 residues pruned to eliminate duplicates Z: 21 13.035 2.057 0.402 0.433 0.850 0.650 CB 1.274 21 residues pruned to eliminate duplicates Z: 46 25.215 2.061 0.725 0.434 0.822 0.533 CB 1.376 46 residues pruned to eliminate duplicates Z: 24 29.017 2.172 0.909 0.542 0.913 0.609 CB 1.533 24 residues pruned to eliminate duplicates Z: 15 20.849 2.109 1.105 0.410 0.857 0.500 CA 1.610 15 residues pruned to eliminate duplicates Z: 48 32.924 2.182 0.866 0.498 0.851 0.532 CB 1.389 48 residues pruned to eliminate duplicates 6 1.717 0.985 0.841 0.286 1.000 0.400 CA 0.539 ? Z: 6 6.519 1.690 0.534 0.483 1.000 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 27 23.216 2.072 0.964 0.487 0.846 0.615 CB 1.340 27 residues pruned to eliminate duplicates Z: 12 15.992 2.039 0.939 0.603 0.818 0.545 CA 1.352 12 residues pruned to eliminate duplicates Z: 11 23.350 2.159 1.142 0.685 0.900 0.800 CB 1.498 11 residues pruned to eliminate duplicates Z: 17 13.364 1.931 0.845 0.486 0.812 0.625 CB 1.170 17 residues pruned to eliminate duplicates Z: 28 22.952 2.003 0.894 0.492 0.852 0.519 CB 1.378 28 residues pruned to eliminate duplicates Z: 12 8.096 1.868 0.802 0.338 0.727 0.364 CB 1.189 12 residues pruned to eliminate duplicates Z: 41 24.305 2.197 0.556 0.422 0.850 0.500 CB 1.435 41 residues pruned to eliminate duplicates Z: 20 25.517 2.333 0.868 0.517 0.895 0.632 CB 1.477 20 residues pruned to eliminate duplicates Z: 50 30.161 2.201 0.739 0.468 0.857 0.490 CB 1.356 50 residues pruned to eliminate duplicates Z: 27 14.641 2.079 0.789 0.253 0.769 0.385 CB 1.333 27 residues pruned to eliminate duplicates Z: 46 36.094 2.266 0.927 0.483 0.867 0.644 CB 1.447 46 residues pruned to eliminate duplicates Z: 37 28.851 2.248 0.744 0.445 0.917 0.611 CB 1.416 37 residues pruned to eliminate duplicates Z: 36 24.884 2.179 0.742 0.484 0.914 0.657 CB 1.231 36 residues pruned to eliminate duplicates Z: 39 28.055 2.176 0.784 0.437 0.868 0.579 CB 1.441 39 residues pruned to eliminate duplicates 229 residues left after pruning, divided into chains as follows: A: 164 B: 65 CC for partial structure against native data = 40.03 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1335 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 22.388 2.097 0.797 0.477 0.821 0.393 CB 1.399 B: 25 22.467 2.102 0.980 0.508 0.750 0.500 CB 1.458 25 residues pruned to eliminate duplicates C: 38 30.152 2.247 0.617 0.460 0.973 0.730 CB 1.461 D: 34 25.761 2.137 0.789 0.535 0.879 0.667 CB 1.290 E: 11 19.332 1.953 0.807 0.686 1.000 0.800 N 1.460 F: 23 23.530 2.021 1.005 0.461 0.864 0.500 CB 1.491 G: 25 17.896 2.078 0.586 0.502 0.875 0.583 CB 1.264 25 residues pruned to eliminate duplicates H: 26 19.763 1.941 0.822 0.477 0.840 0.560 CB 1.362 26 residues pruned to eliminate duplicates I: 39 27.931 2.218 0.641 0.477 0.921 0.684 CB 1.384 38 residues pruned to eliminate duplicates J: 9 17.199 2.025 0.695 0.694 0.875 0.875 C 1.696 K: 23 29.982 2.177 1.001 0.596 0.909 0.591 CB 1.472 29 residues pruned to eliminate duplicates L: 23 19.646 1.958 0.747 0.516 0.955 0.773 CB 1.263 M: 11 10.208 1.914 0.401 0.512 0.800 0.400 CB 1.487 11 residues pruned to eliminate duplicates N: 12 10.275 1.918 0.437 0.405 0.909 0.545 CA 1.366 9 residues pruned to eliminate duplicates O: 12 21.554 2.035 1.265 0.640 0.909 0.727 CB 1.360 11 residues pruned to eliminate duplicates P: 40 19.751 2.012 0.627 0.478 0.769 0.513 CB 1.284 9 residues pruned to eliminate duplicates Q: 28 24.696 2.138 0.788 0.506 0.852 0.519 CB 1.450 32 residues pruned to eliminate duplicates R: 11 17.425 2.095 0.717 0.459 1.000 0.700 CA 1.597 12 residues pruned to eliminate duplicates S: 22 20.944 2.054 0.684 0.525 1.000 0.810 CB 1.290 T: 14 27.349 2.049 1.086 0.720 1.000 0.769 CB 1.454 11 residues pruned to eliminate duplicates U: 41 23.418 2.043 0.829 0.456 0.825 0.475 CB 1.257 41 residues pruned to eliminate duplicates V: 11 17.590 1.984 1.322 0.580 0.900 0.600 CB 1.242 11 residues pruned to eliminate duplicates W: 11 10.238 1.937 0.569 0.693 0.800 0.700 CB 1.117 11 residues pruned to eliminate duplicates X: 9 26.607 2.103 1.304 0.696 1.000 0.750 CA 1.624 10 residues pruned to eliminate duplicates Y: 33 22.141 2.015 0.673 0.524 0.875 0.656 CB 1.296 33 residues pruned to eliminate duplicates Z: 22 20.396 2.073 0.718 0.521 0.952 0.762 CB 1.285 22 residues pruned to eliminate duplicates Z: 39 26.025 2.095 0.652 0.461 0.921 0.579 CB 1.378 39 residues pruned to eliminate duplicates Z: 14 12.500 2.179 0.466 0.566 0.769 0.538 CB 1.323 14 residues pruned to eliminate duplicates Z: 23 22.600 2.074 0.802 0.516 0.818 0.591 CB 1.551 23 residues pruned to eliminate duplicates Z: 33 17.629 1.976 0.486 0.436 0.875 0.625 CB 1.296 33 residues pruned to eliminate duplicates Z: 55 29.597 2.086 0.695 0.442 0.889 0.537 CB 1.360 33 residues pruned to eliminate duplicates Z: 26 14.907 1.878 0.710 0.435 0.840 0.600 CB 1.181 26 residues pruned to eliminate duplicates Z: 50 27.006 1.957 0.720 0.458 0.939 0.571 CB 1.274 51 residues pruned to eliminate duplicates Z: 10 24.566 2.188 0.941 0.589 1.000 0.889 CB 1.769 10 residues pruned to eliminate duplicates Z: 12 6.766 1.954 0.473 0.329 0.636 0.545 CB 1.344 12 residues pruned to eliminate duplicates Z: 16 16.878 2.172 0.676 0.562 0.867 0.467 CB 1.301 16 residues pruned to eliminate duplicates Z: 24 22.082 2.088 0.886 0.516 0.826 0.652 CB 1.392 24 residues pruned to eliminate duplicates Z: 22 18.887 2.027 0.689 0.563 0.857 0.667 CB 1.321 22 residues pruned to eliminate duplicates Z: 18 23.473 2.160 0.676 0.630 0.941 0.647 CB 1.478 18 residues pruned to eliminate duplicates Z: 24 25.497 2.200 0.998 0.540 0.783 0.478 CB 1.487 24 residues pruned to eliminate duplicates Z: 7 8.588 1.831 0.905 0.629 0.833 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 9 4.147 2.010 0.306 0.270 0.500 0.375 CB 1.450 9 residues pruned to eliminate duplicates Z: 29 22.245 2.200 0.711 0.495 0.821 0.571 CB 1.367 28 residues pruned to eliminate duplicates Z: 30 17.213 2.004 0.585 0.461 0.828 0.517 CB 1.265 30 residues pruned to eliminate duplicates Z: 8 11.639 1.867 0.961 0.580 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 33 17.062 1.851 0.662 0.413 0.906 0.688 CB 1.184 24 residues pruned to eliminate duplicates Z: 13 8.805 1.810 0.315 0.368 0.833 0.583 CA 1.476 13 residues pruned to eliminate duplicates Z: 26 26.971 2.201 0.928 0.584 0.800 0.640 CB 1.465 26 residues pruned to eliminate duplicates Z: 21 29.894 2.217 1.007 0.622 0.900 0.600 CB 1.487 21 residues pruned to eliminate duplicates Z: 29 15.150 1.821 0.601 0.430 0.893 0.607 CB 1.182 29 residues pruned to eliminate duplicates Z: 11 10.876 1.983 0.616 0.629 0.800 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 12 12.937 1.906 1.327 0.429 0.727 0.636 CB 1.301 12 residues pruned to eliminate duplicates Z: 22 25.545 2.196 0.798 0.496 0.905 0.524 CB 1.568 22 residues pruned to eliminate duplicates Z: 20 15.069 1.974 0.502 0.472 0.895 0.579 CB 1.341 20 residues pruned to eliminate duplicates Z: 26 22.837 2.065 0.723 0.526 0.920 0.640 CB 1.361 26 residues pruned to eliminate duplicates Z: 27 18.990 2.072 0.624 0.497 0.846 0.500 CB 1.312 27 residues pruned to eliminate duplicates Z: 32 14.801 1.992 0.464 0.443 0.774 0.516 CB 1.248 30 residues pruned to eliminate duplicates Z: 43 22.043 2.129 0.466 0.436 0.833 0.476 CB 1.398 43 residues pruned to eliminate duplicates Z: 11 8.219 1.638 0.304 0.509 1.000 0.500 CB 1.206 Z: 12 11.451 2.133 0.933 0.409 0.636 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 35 23.388 1.920 0.761 0.494 0.971 0.706 CB 1.230 35 residues pruned to eliminate duplicates Z: 22 15.952 1.953 0.713 0.519 0.857 0.762 CB 1.191 22 residues pruned to eliminate duplicates Z: 14 17.611 2.190 1.086 0.403 0.846 0.538 CB 1.400 14 residues pruned to eliminate duplicates Z: 39 28.938 2.240 0.686 0.507 0.868 0.632 CB 1.421 39 residues pruned to eliminate duplicates Z: 36 27.252 1.999 0.797 0.528 0.914 0.686 CB 1.365 45 residues pruned to eliminate duplicates Z: 40 27.346 2.154 0.612 0.448 0.949 0.564 CB 1.402 39 residues pruned to eliminate duplicates Z: 33 23.779 1.992 0.770 0.544 0.906 0.750 CB 1.260 33 residues pruned to eliminate duplicates Z: 12 12.546 1.955 0.680 0.432 1.000 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 55 20.767 1.959 0.557 0.440 0.870 0.593 CB 1.133 56 residues pruned to eliminate duplicates Z: 22 13.151 2.047 0.638 0.364 0.810 0.476 CB 1.224 24 residues pruned to eliminate duplicates Z: 42 28.962 2.022 0.823 0.558 0.902 0.732 CB 1.286 42 residues pruned to eliminate duplicates Z: 22 26.480 2.184 1.160 0.600 0.857 0.667 CB 1.300 22 residues pruned to eliminate duplicates Z: 9 3.699 1.736 0.151 0.374 0.625 0.500 CB 1.198 Z: 23 19.943 1.987 0.630 0.517 0.955 0.818 CB 1.352 23 residues pruned to eliminate duplicates Z: 8 22.900 2.141 1.343 0.644 0.857 0.714 CB 1.760 8 residues pruned to eliminate duplicates Z: 22 23.333 2.054 0.793 0.595 1.000 0.810 CB 1.262 22 residues pruned to eliminate duplicates Z: 7 2.502 1.871 0.090 0.504 0.833 0.500 CB 0.598 Z: 41 30.754 2.045 0.808 0.523 0.925 0.700 CB 1.389 41 residues pruned to eliminate duplicates Z: 49 25.217 2.005 0.844 0.456 0.812 0.521 CB 1.268 19 residues pruned to eliminate duplicates Z: 22 13.503 1.981 0.540 0.370 0.857 0.667 CB 1.294 22 residues pruned to eliminate duplicates Z: 24 17.953 1.949 0.588 0.485 0.957 0.652 CB 1.285 24 residues pruned to eliminate duplicates Z: 35 22.770 2.086 0.690 0.457 0.824 0.471 CB 1.406 35 residues pruned to eliminate duplicates Z: 11 12.252 1.974 0.631 0.571 0.800 0.600 CB 1.404 11 residues pruned to eliminate duplicates Z: 9 6.045 1.747 0.135 0.485 0.750 0.375 C 1.459 6 residues pruned to eliminate duplicates Z: 41 24.996 2.012 0.608 0.503 0.900 0.600 CB 1.353 41 residues pruned to eliminate duplicates Z: 24 16.158 1.986 0.524 0.497 0.913 0.739 CB 1.223 24 residues pruned to eliminate duplicates Z: 42 29.532 2.032 0.751 0.545 0.927 0.634 CB 1.338 42 residues pruned to eliminate duplicates Z: 6 3.933 1.879 -0.266 0.781 1.000 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 10 11.698 2.099 0.601 0.698 0.889 0.667 CB 1.089 10 residues pruned to eliminate duplicates Z: 19 16.100 2.152 0.528 0.414 0.889 0.667 CB 1.420 19 residues pruned to eliminate duplicates Z: 11 11.945 2.075 0.999 0.426 0.600 0.600 CB 1.639 11 residues pruned to eliminate duplicates Z: 31 14.306 1.971 0.664 0.425 0.767 0.500 CB 1.123 31 residues pruned to eliminate duplicates Z: 40 23.898 2.144 0.651 0.441 0.872 0.513 CB 1.318 40 residues pruned to eliminate duplicates Z: 6 2.590 1.786 0.124 0.417 0.800 0.400 CB 0.786 6 residues pruned to eliminate duplicates Z: 11 13.653 2.235 0.421 0.482 1.000 0.600 CB 1.385 11 residues pruned to eliminate duplicates Z: 10 9.975 1.607 1.098 0.530 0.889 0.556 CB 1.077 Z: 44 29.800 2.152 0.690 0.490 0.884 0.512 CB 1.428 44 residues pruned to eliminate duplicates Z: 24 19.371 2.035 0.801 0.514 0.783 0.478 CB 1.389 24 residues pruned to eliminate duplicates Z: 8 6.322 1.694 0.823 0.382 0.857 0.571 CB 1.024 8 residues pruned to eliminate duplicates Z: 33 21.864 1.955 0.550 0.442 0.969 0.688 CB 1.397 33 residues pruned to eliminate duplicates Z: 18 13.541 2.009 0.681 0.428 0.824 0.412 CB 1.272 18 residues pruned to eliminate duplicates Z: 7 11.260 2.046 1.191 0.644 0.833 0.667 CB 1.076 Z: 74 32.980 2.060 0.645 0.481 0.890 0.630 CB 1.304 81 residues pruned to eliminate duplicates Z: 23 17.867 1.960 0.638 0.495 0.955 0.682 CB 1.250 23 residues pruned to eliminate duplicates Z: 22 21.012 2.079 0.631 0.524 1.000 0.762 CB 1.320 22 residues pruned to eliminate duplicates Z: 8 11.659 1.918 1.165 0.403 1.000 0.714 CA 1.176 8 residues pruned to eliminate duplicates Z: 27 23.519 2.131 0.611 0.509 0.923 0.462 CB 1.442 27 residues pruned to eliminate duplicates Z: 23 19.096 1.965 0.985 0.421 0.818 0.545 CB 1.384 23 residues pruned to eliminate duplicates Z: 24 16.246 2.020 0.579 0.508 0.870 0.435 CB 1.211 24 residues pruned to eliminate duplicates Z: 11 18.099 2.045 0.759 0.582 0.900 0.800 CB 1.633 11 residues pruned to eliminate duplicates Z: 9 9.069 1.590 0.601 0.692 0.875 0.875 CB 1.208 Z: 6 7.767 1.610 0.728 0.579 0.800 0.600 N 1.447 6 residues pruned to eliminate duplicates Z: 9 2.927 1.596 -0.261 0.489 0.750 0.500 CB 1.183 9 residues pruned to eliminate duplicates Z: 15 13.229 2.103 0.997 0.440 0.714 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 12 6.739 1.868 0.557 0.377 0.545 0.455 CB 1.460 23 residues pruned to eliminate duplicates Z: 10 3.931 1.740 -0.422 0.686 0.889 0.333 CB 1.237 Z: 22 13.270 2.048 0.570 0.378 0.810 0.571 CB 1.266 22 residues pruned to eliminate duplicates Z: 16 8.685 1.713 0.651 0.443 0.800 0.600 CB 1.052 16 residues pruned to eliminate duplicates Z: 21 24.529 2.110 0.776 0.614 0.850 0.750 CB 1.546 21 residues pruned to eliminate duplicates Z: 39 17.322 1.968 0.662 0.435 0.763 0.447 CB 1.204 39 residues pruned to eliminate duplicates Z: 17 12.434 2.001 0.501 0.590 0.938 0.625 CB 1.013 17 residues pruned to eliminate duplicates Z: 20 17.816 2.001 0.930 0.503 0.842 0.842 CB 1.254 20 residues pruned to eliminate duplicates Z: 6 7.184 1.590 0.782 0.717 0.800 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 30 18.425 1.934 0.991 0.429 0.793 0.586 CB 1.206 30 residues pruned to eliminate duplicates Z: 28 15.478 2.131 0.597 0.387 0.778 0.593 CB 1.269 35 residues pruned to eliminate duplicates Z: 9 6.467 1.753 0.600 0.483 0.625 0.500 CA 1.327 9 residues pruned to eliminate duplicates Z: 31 25.512 1.978 0.794 0.556 0.900 0.733 CB 1.382 31 residues pruned to eliminate duplicates Z: 21 20.766 2.104 0.658 0.555 1.000 0.850 CB 1.262 21 residues pruned to eliminate duplicates Z: 9 8.494 1.621 0.654 0.573 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 53 20.780 1.953 0.422 0.474 0.885 0.596 CB 1.204 53 residues pruned to eliminate duplicates Z: 23 20.857 1.972 0.644 0.547 1.000 0.773 CB 1.310 23 residues pruned to eliminate duplicates Z: 6 4.157 1.700 0.032 0.634 1.000 0.600 CB 0.935 Z: 17 6.442 2.069 0.354 0.219 0.625 0.438 CB 1.280 17 residues pruned to eliminate duplicates Z: 8 5.738 1.677 0.094 0.586 0.857 0.429 CB 1.270 Z: 23 23.320 1.993 0.680 0.603 0.955 0.818 CB 1.410 23 residues pruned to eliminate duplicates Z: 22 17.842 2.029 0.509 0.443 0.952 0.667 CB 1.416 22 residues pruned to eliminate duplicates Z: 6 5.848 1.805 -0.004 0.763 1.000 0.800 CB 1.152 Z: 22 13.909 1.965 0.510 0.511 0.810 0.571 CB 1.250 22 residues pruned to eliminate duplicates Z: 7 2.375 1.592 -0.049 0.412 0.667 0.333 O 1.052 Z: 33 21.871 1.950 0.677 0.515 0.938 0.688 CB 1.242 33 residues pruned to eliminate duplicates Z: 14 4.514 1.587 0.450 0.318 0.769 0.462 CB 0.864 8 residues pruned to eliminate duplicates Z: 29 19.332 2.046 0.612 0.490 0.893 0.571 CB 1.253 29 residues pruned to eliminate duplicates Z: 8 6.124 1.709 0.322 0.495 1.000 0.714 CA 1.030 8 residues pruned to eliminate duplicates Z: 8 17.345 2.038 0.853 0.766 1.000 0.857 CB 1.371 8 residues pruned to eliminate duplicates Z: 10 14.049 2.001 0.704 0.599 1.000 0.667 CB 1.250 10 residues pruned to eliminate duplicates 6 1.114 1.325 -0.082 0.424 0.800 0.400 C 0.554 ? Z: 14 10.806 1.761 0.378 0.561 1.000 0.769 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 5.500 1.714 0.158 0.592 0.857 0.429 CB 1.120 Z: 7 9.998 1.833 0.360 0.701 1.000 0.833 CA 1.362 7 residues pruned to eliminate duplicates Z: 38 29.727 2.032 0.846 0.555 0.892 0.622 CB 1.384 38 residues pruned to eliminate duplicates Z: 33 16.608 1.800 0.616 0.442 0.906 0.656 CB 1.182 33 residues pruned to eliminate duplicates Z: 9 4.827 1.817 0.028 0.585 1.000 0.750 CB 0.842 9 residues pruned to eliminate duplicates Z: 21 21.786 1.978 0.774 0.560 1.000 0.800 CB 1.309 21 residues pruned to eliminate duplicates Z: 63 33.043 2.094 0.677 0.481 0.935 0.548 CB 1.302 63 residues pruned to eliminate duplicates Z: 9 14.891 2.017 0.556 0.624 1.000 0.750 CA 1.492 9 residues pruned to eliminate duplicates Z: 8 4.826 1.587 0.729 0.495 0.714 0.571 CB 0.936 8 residues pruned to eliminate duplicates Z: 10 11.991 1.696 0.852 0.524 0.889 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 7 3.137 1.628 0.030 0.381 0.833 0.500 CA 1.040 7 residues pruned to eliminate duplicates Z: 21 24.630 2.046 0.744 0.615 1.000 0.750 CB 1.385 21 residues pruned to eliminate duplicates Z: 39 23.662 1.937 0.781 0.486 0.868 0.579 CB 1.299 39 residues pruned to eliminate duplicates Z: 43 31.396 2.173 0.710 0.533 0.905 0.571 CB 1.395 43 residues pruned to eliminate duplicates Z: 8 4.411 1.572 -0.199 0.687 0.857 0.714 CB 1.302 8 residues pruned to eliminate duplicates Z: 22 23.453 2.117 0.729 0.554 0.952 0.619 CB 1.394 22 residues pruned to eliminate duplicates Z: 6 4.746 1.710 0.488 0.445 0.800 0.400 CB 1.103 Z: 11 4.629 1.546 0.227 0.410 0.900 0.500 CB 0.943 11 residues pruned to eliminate duplicates Z: 18 20.477 2.069 0.886 0.532 0.882 0.529 CB 1.397 18 residues pruned to eliminate duplicates Z: 25 20.785 1.966 0.816 0.578 0.917 0.708 CB 1.202 25 residues pruned to eliminate duplicates Z: 7 3.572 1.597 0.400 0.505 0.667 0.667 CB 0.973 Z: 26 12.756 1.926 0.402 0.440 0.880 0.600 CB 1.142 26 residues pruned to eliminate duplicates Z: 7 3.966 1.564 0.679 0.462 0.667 0.500 CB 0.961 Z: 22 17.658 1.969 0.668 0.410 0.905 0.524 CB 1.425 22 residues pruned to eliminate duplicates Z: 6 4.442 1.805 -0.426 0.668 1.000 0.800 C 1.643 6 residues pruned to eliminate duplicates Z: 38 19.893 2.080 0.499 0.466 0.838 0.595 CB 1.296 38 residues pruned to eliminate duplicates Z: 9 6.301 1.645 0.153 0.663 0.875 0.500 CB 1.154 8 residues pruned to eliminate duplicates Z: 13 27.199 2.198 1.134 0.724 0.917 0.750 CA 1.493 13 residues pruned to eliminate duplicates Z: 6 4.592 1.643 0.857 0.640 0.800 0.800 N 0.738 Z: 9 13.670 1.812 1.062 0.613 1.000 0.875 CB 1.162 9 residues pruned to eliminate duplicates Z: 8 4.616 1.746 0.240 0.630 1.000 0.857 CB 0.713 8 residues pruned to eliminate duplicates Z: 38 26.166 2.084 0.924 0.449 0.784 0.595 CB 1.443 38 residues pruned to eliminate duplicates Z: 19 19.562 2.019 0.667 0.551 0.889 0.667 CB 1.467 19 residues pruned to eliminate duplicates Z: 8 4.912 1.595 0.700 0.607 0.857 0.571 CB 0.722 6 1.978 1.842 -0.176 0.322 0.800 0.600 CB 0.886 ? Z: 11 2.829 1.579 0.490 0.353 0.700 0.400 CB 0.637 Z: 15 8.424 1.685 0.350 0.505 1.000 0.643 CB 0.985 15 residues pruned to eliminate duplicates Z: 6 4.463 1.541 0.113 0.640 1.000 1.000 N 1.020 6 residues pruned to eliminate duplicates Z: 26 12.522 2.064 0.631 0.237 0.800 0.400 CB 1.261 26 residues pruned to eliminate duplicates Z: 10 4.659 1.563 -0.165 0.692 1.000 0.778 CB 0.998 Z: 8 6.905 1.770 0.486 0.422 1.000 0.286 CB 1.077 8 residues pruned to eliminate duplicates Z: 42 31.951 2.204 0.760 0.487 0.854 0.585 CB 1.527 42 residues pruned to eliminate duplicates Z: 25 17.606 1.895 0.523 0.531 0.958 0.750 CB 1.260 25 residues pruned to eliminate duplicates Z: 16 13.169 2.037 0.738 0.307 0.867 0.533 CA 1.374 16 residues pruned to eliminate duplicates Z: 10 4.373 1.712 -0.143 0.434 1.000 0.667 CB 1.064 Z: 8 4.002 1.760 0.212 0.506 0.714 0.429 CB 0.986 Z: 42 31.106 1.989 0.802 0.535 0.951 0.659 CB 1.377 42 residues pruned to eliminate duplicates Z: 20 18.965 2.084 0.684 0.490 0.842 0.632 CB 1.487 20 residues pruned to eliminate duplicates Z: 11 17.660 1.996 0.914 0.705 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 8.861 1.828 0.313 0.548 0.778 0.667 N 1.509 10 residues pruned to eliminate duplicates Z: 16 10.161 1.773 0.584 0.397 0.933 0.533 CB 1.115 16 residues pruned to eliminate duplicates Z: 26 21.708 2.021 0.894 0.507 0.880 0.640 CB 1.279 26 residues pruned to eliminate duplicates Z: 22 17.296 2.055 0.901 0.372 0.810 0.476 CB 1.368 22 residues pruned to eliminate duplicates Z: 24 12.246 1.870 0.654 0.315 0.783 0.435 CA 1.295 24 residues pruned to eliminate duplicates Z: 14 20.383 1.988 1.323 0.650 0.846 0.692 CB 1.258 20 residues pruned to eliminate duplicates Z: 8 4.231 1.811 -0.220 0.610 0.857 0.714 CB 1.190 Z: 10 4.677 1.632 0.172 0.437 0.778 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 26 18.561 1.914 0.548 0.503 0.920 0.600 CB 1.358 26 residues pruned to eliminate duplicates Z: 12 7.233 1.863 0.411 0.360 1.000 0.818 CB 0.965 12 residues pruned to eliminate duplicates Z: 7 4.142 1.340 0.567 0.428 0.833 0.333 CA 1.042 Z: 19 19.235 2.007 0.793 0.615 0.944 0.778 CB 1.197 19 residues pruned to eliminate duplicates Z: 12 8.489 1.687 0.667 0.459 0.909 0.545 CB 1.044 12 residues pruned to eliminate duplicates Z: 28 23.086 2.108 0.906 0.466 0.852 0.556 CB 1.343 28 residues pruned to eliminate duplicates Z: 25 15.619 1.955 0.544 0.457 0.875 0.542 CB 1.262 25 residues pruned to eliminate duplicates Z: 14 18.797 2.205 0.804 0.466 0.846 0.615 CB 1.604 14 residues pruned to eliminate duplicates Z: 13 15.089 1.852 1.030 0.496 0.833 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 16 10.751 1.710 0.549 0.312 1.000 0.400 CB 1.291 16 residues pruned to eliminate duplicates Z: 8 6.896 1.775 0.797 0.380 0.857 0.571 CA 1.084 8 residues pruned to eliminate duplicates Z: 7 8.390 1.855 0.628 0.554 1.000 0.833 CB 1.075 7 residues pruned to eliminate duplicates Z: 36 15.848 1.988 0.454 0.411 0.771 0.543 CB 1.319 36 residues pruned to eliminate duplicates Z: 8 6.205 1.582 0.229 0.540 0.857 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 40 30.246 2.204 0.720 0.482 0.897 0.590 CB 1.450 40 residues pruned to eliminate duplicates Z: 18 11.621 2.012 0.670 0.361 0.706 0.588 CB 1.380 18 residues pruned to eliminate duplicates Z: 26 14.138 1.886 0.482 0.405 0.880 0.680 CB 1.271 26 residues pruned to eliminate duplicates Z: 10 13.925 2.106 0.822 0.652 0.889 0.778 CB 1.181 10 residues pruned to eliminate duplicates Z: 13 17.805 2.067 0.800 0.616 0.833 0.667 CB 1.486 13 residues pruned to eliminate duplicates Z: 14 6.858 1.719 0.426 0.311 0.846 0.692 CB 1.131 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.557 1.545 0.505 0.250 0.833 0.333 C 1.281 7 residues pruned to eliminate duplicates Z: 15 22.619 2.240 0.890 0.559 0.929 0.571 CB 1.452 15 residues pruned to eliminate duplicates Z: 28 28.857 2.161 1.117 0.560 0.852 0.630 CB 1.345 28 residues pruned to eliminate duplicates Z: 22 18.277 2.046 1.004 0.372 0.714 0.571 CB 1.562 17 residues pruned to eliminate duplicates Z: 6 6.233 1.568 0.565 0.402 1.000 0.800 CB 1.260 Z: 6 7.662 1.810 0.715 0.379 1.000 0.600 CA 1.256 Z: 8 3.952 1.845 0.438 0.360 0.571 0.286 CB 1.146 8 residues pruned to eliminate duplicates Z: 22 13.194 2.034 0.593 0.389 0.810 0.524 CB 1.235 22 residues pruned to eliminate duplicates Z: 40 23.865 2.031 0.662 0.486 0.846 0.513 CB 1.356 40 residues pruned to eliminate duplicates Z: 40 20.025 2.031 0.558 0.481 0.821 0.590 CB 1.259 40 residues pruned to eliminate duplicates Z: 23 10.207 1.925 0.490 0.332 0.818 0.545 CB 1.115 23 residues pruned to eliminate duplicates Z: 19 15.791 2.058 0.641 0.398 0.889 0.444 CB 1.382 19 residues pruned to eliminate duplicates Z: 16 6.846 1.997 0.488 0.179 0.800 0.333 CB 1.095 16 residues pruned to eliminate duplicates Z: 28 19.341 2.088 0.580 0.498 0.889 0.444 CB 1.272 28 residues pruned to eliminate duplicates Z: 27 19.373 2.116 0.698 0.490 0.808 0.577 CB 1.322 27 residues pruned to eliminate duplicates Z: 9 12.214 1.969 0.475 0.695 0.875 0.625 CB 1.421 9 residues pruned to eliminate duplicates Z: 10 11.754 1.953 0.396 0.603 0.889 0.667 CB 1.466 10 residues pruned to eliminate duplicates Z: 29 17.440 2.096 0.523 0.455 0.857 0.536 CB 1.261 29 residues pruned to eliminate duplicates Z: 11 8.261 1.887 0.421 0.562 0.700 0.400 CB 1.310 11 residues pruned to eliminate duplicates Z: 36 22.724 2.064 0.621 0.501 0.857 0.514 CB 1.338 36 residues pruned to eliminate duplicates Z: 29 20.747 2.080 0.626 0.472 0.893 0.464 CB 1.336 29 residues pruned to eliminate duplicates Z: 38 21.634 1.997 0.681 0.462 0.838 0.514 CB 1.314 38 residues pruned to eliminate duplicates Z: 40 25.097 2.051 0.684 0.511 0.872 0.615 CB 1.321 40 residues pruned to eliminate duplicates Z: 38 19.536 1.967 0.626 0.455 0.838 0.568 CB 1.254 44 residues pruned to eliminate duplicates Z: 39 19.344 1.983 0.707 0.483 0.816 0.632 CB 1.156 39 residues pruned to eliminate duplicates Z: 8 7.990 1.898 0.600 0.444 0.714 0.571 CA 1.475 8 residues pruned to eliminate duplicates Z: 38 20.669 2.046 0.600 0.473 0.757 0.541 CB 1.410 38 residues pruned to eliminate duplicates Z: 9 10.714 1.918 0.767 0.508 0.750 0.625 CA 1.478 9 residues pruned to eliminate duplicates Z: 9 14.039 1.976 0.996 0.625 0.750 0.750 C 1.492 9 residues pruned to eliminate duplicates Z: 11 14.284 1.933 0.674 0.543 0.900 0.700 CB 1.487 11 residues pruned to eliminate duplicates Z: 32 23.814 2.019 0.603 0.517 0.935 0.742 CB 1.389 32 residues pruned to eliminate duplicates Z: 61 28.637 2.033 0.652 0.479 0.850 0.583 CB 1.324 61 residues pruned to eliminate duplicates Z: 31 27.041 2.041 0.638 0.562 0.967 0.800 CB 1.439 31 residues pruned to eliminate duplicates Z: 22 21.549 2.092 0.686 0.521 1.000 0.810 CB 1.305 22 residues pruned to eliminate duplicates Z: 23 21.148 2.094 0.705 0.538 0.955 0.864 CB 1.275 23 residues pruned to eliminate duplicates Z: 21 20.220 2.111 0.653 0.507 0.950 0.800 CB 1.355 21 residues pruned to eliminate duplicates Z: 20 23.547 2.146 0.682 0.559 1.000 0.842 CB 1.413 20 residues pruned to eliminate duplicates Z: 22 16.852 2.059 0.472 0.489 0.905 0.762 CB 1.356 22 residues pruned to eliminate duplicates Z: 23 20.530 2.033 0.662 0.489 0.955 0.727 CB 1.372 23 residues pruned to eliminate duplicates Z: 23 22.202 2.034 0.597 0.521 1.000 0.818 CB 1.428 23 residues pruned to eliminate duplicates Z: 22 19.072 2.041 0.504 0.485 0.952 0.810 CB 1.445 22 residues pruned to eliminate duplicates Z: 15 19.906 2.090 0.676 0.525 1.000 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 23 23.910 2.090 0.874 0.523 1.000 0.818 CB 1.272 23 residues pruned to eliminate duplicates Z: 23 18.737 2.013 0.646 0.482 0.909 0.773 CB 1.350 23 residues pruned to eliminate duplicates Z: 21 22.343 2.083 0.733 0.515 1.000 0.850 CB 1.364 21 residues pruned to eliminate duplicates Z: 21 21.757 2.108 0.670 0.543 1.000 0.850 CB 1.324 21 residues pruned to eliminate duplicates Z: 26 18.654 1.983 0.782 0.432 0.840 0.720 CB 1.349 26 residues pruned to eliminate duplicates Z: 22 23.089 2.064 0.782 0.570 1.000 0.905 CB 1.280 22 residues pruned to eliminate duplicates Z: 23 20.294 2.029 0.644 0.492 0.955 0.773 CB 1.370 23 residues pruned to eliminate duplicates Z: 22 24.670 2.071 0.856 0.582 1.000 0.714 CB 1.294 22 residues pruned to eliminate duplicates Z: 32 25.009 1.985 0.784 0.536 0.903 0.677 CB 1.356 32 residues pruned to eliminate duplicates Z: 17 14.166 2.018 0.664 0.458 0.938 0.562 CB 1.174 17 residues pruned to eliminate duplicates Z: 22 23.370 2.018 0.773 0.528 0.952 0.667 CB 1.456 22 residues pruned to eliminate duplicates Z: 22 22.137 2.056 0.703 0.576 1.000 0.857 CB 1.283 22 residues pruned to eliminate duplicates Z: 45 23.472 1.955 0.582 0.489 0.886 0.773 CB 1.305 45 residues pruned to eliminate duplicates Z: 39 27.892 2.044 0.657 0.501 0.974 0.737 CB 1.371 39 residues pruned to eliminate duplicates Z: 11 18.851 2.191 0.610 0.529 1.000 0.700 CB 1.642 11 residues pruned to eliminate duplicates Z: 6 3.840 1.540 0.829 0.381 1.000 1.000 CB 0.692 6 residues pruned to eliminate duplicates Z: 22 18.421 2.065 0.637 0.500 0.905 0.524 CB 1.315 22 residues pruned to eliminate duplicates Z: 35 26.212 2.086 0.730 0.510 0.882 0.588 CB 1.399 35 residues pruned to eliminate duplicates Z: 23 19.596 2.075 0.696 0.508 0.864 0.500 CB 1.364 23 residues pruned to eliminate duplicates Z: 15 20.062 2.085 0.879 0.493 0.929 0.571 CB 1.484 15 residues pruned to eliminate duplicates Z: 15 20.373 2.139 0.745 0.514 0.929 0.857 CB 1.548 15 residues pruned to eliminate duplicates Z: 19 15.676 1.931 0.655 0.451 0.889 0.389 CB 1.368 19 residues pruned to eliminate duplicates Z: 50 26.310 2.009 0.595 0.458 0.898 0.429 CB 1.363 50 residues pruned to eliminate duplicates Z: 22 15.354 2.045 0.656 0.487 0.810 0.571 CB 1.238 22 residues pruned to eliminate duplicates Z: 7 2.493 1.662 -0.040 0.254 0.833 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 24 21.200 2.082 0.841 0.525 0.739 0.609 CB 1.522 24 residues pruned to eliminate duplicates Z: 29 20.724 2.058 0.749 0.490 0.821 0.607 CB 1.338 28 residues pruned to eliminate duplicates Z: 7 5.122 1.580 0.681 0.489 1.000 0.333 CB 0.796 Z: 6 7.782 1.661 0.882 0.449 1.000 0.800 N 1.174 6 residues pruned to eliminate duplicates Z: 14 15.203 2.078 0.496 0.477 0.923 0.615 CA 1.503 14 residues pruned to eliminate duplicates Z: 27 18.106 2.001 0.654 0.414 0.846 0.423 CB 1.387 27 residues pruned to eliminate duplicates Z: 36 22.492 2.061 0.555 0.466 0.943 0.514 CB 1.302 36 residues pruned to eliminate duplicates Z: 75 32.967 2.048 0.643 0.464 0.878 0.622 CB 1.345 75 residues pruned to eliminate duplicates Z: 33 20.404 2.066 0.631 0.434 0.875 0.531 CB 1.311 33 residues pruned to eliminate duplicates Z: 26 16.323 2.061 0.509 0.360 0.920 0.400 CB 1.326 26 residues pruned to eliminate duplicates Z: 15 14.426 2.188 0.527 0.384 0.857 0.500 CB 1.524 15 residues pruned to eliminate duplicates Z: 7 3.639 1.897 0.325 0.202 0.667 0.333 CB 1.263 7 residues pruned to eliminate duplicates Z: 45 27.201 2.043 0.756 0.491 0.909 0.705 CB 1.269 45 residues pruned to eliminate duplicates Z: 13 9.969 1.803 0.595 0.557 0.917 0.583 CB 1.033 6 residues pruned to eliminate duplicates Z: 7 3.548 1.480 0.822 0.441 0.500 0.333 C 1.142 7 residues pruned to eliminate duplicates Z: 37 30.291 2.284 0.745 0.465 0.917 0.639 CB 1.433 37 residues pruned to eliminate duplicates Z: 38 32.175 2.266 0.739 0.477 0.946 0.703 CB 1.452 38 residues pruned to eliminate duplicates Z: 40 23.139 2.149 0.640 0.393 0.795 0.487 CB 1.481 40 residues pruned to eliminate duplicates Z: 31 23.326 2.254 0.775 0.395 0.800 0.567 CB 1.487 31 residues pruned to eliminate duplicates Z: 39 29.791 2.224 0.680 0.492 0.947 0.711 CB 1.376 41 residues pruned to eliminate duplicates Z: 7 4.752 1.991 0.310 0.452 0.667 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 27 17.175 2.143 0.688 0.392 0.846 0.577 CB 1.233 27 residues pruned to eliminate duplicates Z: 39 25.606 2.188 0.591 0.421 0.842 0.579 CB 1.539 39 residues pruned to eliminate duplicates Z: 43 21.148 2.181 0.547 0.376 0.810 0.548 CB 1.364 56 residues pruned to eliminate duplicates Z: 38 29.683 2.240 0.715 0.466 0.919 0.595 CB 1.432 38 residues pruned to eliminate duplicates Z: 29 26.506 2.243 0.781 0.469 0.893 0.679 CB 1.449 28 residues pruned to eliminate duplicates Z: 6 7.407 1.938 0.548 0.328 1.000 0.600 CA 1.334 6 residues pruned to eliminate duplicates Z: 37 17.831 2.113 0.670 0.310 0.750 0.444 CB 1.386 37 residues pruned to eliminate duplicates Z: 24 22.465 2.151 0.807 0.555 0.870 0.565 CB 1.314 24 residues pruned to eliminate duplicates Z: 18 26.123 2.227 0.735 0.612 0.941 0.588 CB 1.566 18 residues pruned to eliminate duplicates Z: 20 22.120 2.178 0.612 0.551 0.895 0.632 CB 1.537 20 residues pruned to eliminate duplicates Z: 19 22.311 2.211 0.793 0.538 0.889 0.611 CB 1.438 19 residues pruned to eliminate duplicates Z: 20 18.969 2.118 0.722 0.472 0.842 0.579 CB 1.458 20 residues pruned to eliminate duplicates Z: 23 21.280 2.111 0.746 0.495 0.864 0.636 CB 1.432 23 residues pruned to eliminate duplicates Z: 18 29.729 2.275 0.879 0.615 0.941 0.706 CB 1.608 18 residues pruned to eliminate duplicates Z: 23 23.501 2.143 0.870 0.595 0.818 0.455 CB 1.396 23 residues pruned to eliminate duplicates Z: 22 29.969 2.211 0.982 0.584 0.952 0.714 CB 1.445 22 residues pruned to eliminate duplicates Z: 19 30.242 2.154 1.015 0.661 0.944 0.722 CB 1.498 19 residues pruned to eliminate duplicates Z: 54 29.172 1.985 0.696 0.502 0.906 0.604 CB 1.311 54 residues pruned to eliminate duplicates Z: 40 27.192 2.058 0.785 0.492 0.897 0.615 CB 1.331 40 residues pruned to eliminate duplicates Z: 23 17.333 1.968 0.726 0.476 0.864 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 25 17.942 1.904 0.724 0.466 0.917 0.792 CB 1.261 25 residues pruned to eliminate duplicates Z: 41 24.209 2.048 0.675 0.473 0.850 0.650 CB 1.348 41 residues pruned to eliminate duplicates Z: 29 15.991 1.937 0.552 0.438 0.893 0.643 CB 1.199 29 residues pruned to eliminate duplicates Z: 22 13.185 1.991 0.500 0.402 0.810 0.667 CB 1.320 22 residues pruned to eliminate duplicates Z: 61 21.380 1.922 0.563 0.402 0.817 0.517 CB 1.247 61 residues pruned to eliminate duplicates Z: 44 25.579 1.968 0.789 0.510 0.907 0.674 CB 1.209 44 residues pruned to eliminate duplicates Z: 34 17.870 1.925 0.581 0.439 0.848 0.545 CB 1.282 34 residues pruned to eliminate duplicates Z: 28 20.603 1.946 0.735 0.453 0.889 0.593 CB 1.387 28 residues pruned to eliminate duplicates Z: 30 15.981 1.973 0.694 0.415 0.759 0.586 CB 1.280 30 residues pruned to eliminate duplicates Z: 34 27.009 2.084 0.695 0.534 0.909 0.545 CB 1.417 34 residues pruned to eliminate duplicates Z: 37 26.596 2.028 0.687 0.538 0.917 0.611 CB 1.362 37 residues pruned to eliminate duplicates Z: 43 22.030 2.006 0.685 0.429 0.810 0.524 CB 1.338 43 residues pruned to eliminate duplicates Z: 7 2.971 1.669 0.678 0.334 0.667 0.500 CB 0.779 7 residues pruned to eliminate duplicates Z: 29 22.395 2.105 0.774 0.496 0.857 0.607 CB 1.327 29 residues pruned to eliminate duplicates Z: 24 16.624 2.013 0.695 0.461 0.739 0.478 CA 1.431 24 residues pruned to eliminate duplicates Z: 33 22.636 2.062 0.747 0.474 0.812 0.562 CB 1.404 33 residues pruned to eliminate duplicates Z: 7 11.349 2.023 0.803 0.530 0.833 0.833 CB 1.481 7 residues pruned to eliminate duplicates Z: 7 8.864 1.989 0.462 0.457 0.833 0.500 CB 1.561 7 residues pruned to eliminate duplicates Z: 22 16.492 2.096 0.568 0.548 0.810 0.571 CB 1.291 22 residues pruned to eliminate duplicates Z: 19 19.813 2.213 0.645 0.508 0.833 0.611 CB 1.526 19 residues pruned to eliminate duplicates Z: 27 15.747 1.986 0.561 0.469 0.846 0.423 CB 1.214 27 residues pruned to eliminate duplicates Z: 14 17.138 2.186 0.795 0.505 0.769 0.692 CA 1.566 14 residues pruned to eliminate duplicates Z: 30 18.418 2.083 0.584 0.417 0.862 0.517 CB 1.312 30 residues pruned to eliminate duplicates Z: 21 17.330 2.067 0.733 0.483 0.850 0.600 CB 1.295 21 residues pruned to eliminate duplicates Z: 13 12.187 1.929 0.768 0.661 0.833 0.667 CB 1.066 13 residues pruned to eliminate duplicates Z: 28 20.569 1.985 0.790 0.544 0.815 0.704 CB 1.310 28 residues pruned to eliminate duplicates Z: 20 18.460 2.075 0.703 0.523 0.842 0.421 CB 1.391 20 residues pruned to eliminate duplicates Z: 39 21.562 2.091 0.601 0.447 0.868 0.526 CB 1.270 39 residues pruned to eliminate duplicates Z: 27 13.456 2.047 0.646 0.315 0.731 0.423 CB 1.315 27 residues pruned to eliminate duplicates Z: 26 19.165 2.110 0.718 0.459 0.800 0.560 CB 1.378 26 residues pruned to eliminate duplicates Z: 26 17.211 2.150 0.480 0.445 0.840 0.600 CB 1.363 26 residues pruned to eliminate duplicates Z: 32 30.566 2.241 0.743 0.537 0.903 0.548 CB 1.501 32 residues pruned to eliminate duplicates Z: 10 7.087 1.912 0.342 0.369 0.889 0.778 CB 1.192 10 residues pruned to eliminate duplicates Z: 24 12.782 1.854 0.697 0.377 0.870 0.565 CB 1.111 24 residues pruned to eliminate duplicates Z: 33 23.795 2.186 0.600 0.486 0.844 0.531 CB 1.447 33 residues pruned to eliminate duplicates Z: 38 35.788 2.189 0.987 0.506 0.919 0.595 CB 1.463 38 residues pruned to eliminate duplicates Z: 23 26.915 2.205 0.912 0.528 0.909 0.591 CB 1.457 23 residues pruned to eliminate duplicates Z: 38 31.474 2.220 0.783 0.506 0.892 0.459 CB 1.456 38 residues pruned to eliminate duplicates Z: 30 15.255 1.920 0.612 0.432 0.828 0.483 CB 1.186 30 residues pruned to eliminate duplicates Z: 22 12.478 1.932 0.738 0.346 0.810 0.476 CB 1.184 22 residues pruned to eliminate duplicates Z: 42 28.024 2.092 0.817 0.495 0.902 0.537 CB 1.282 42 residues pruned to eliminate duplicates Z: 16 13.733 1.955 0.988 0.451 0.800 0.667 CB 1.199 16 residues pruned to eliminate duplicates Z: 25 22.812 2.122 0.890 0.490 0.792 0.458 CB 1.482 25 residues pruned to eliminate duplicates Z: 13 18.745 2.249 0.778 0.513 0.833 0.500 CB 1.603 13 residues pruned to eliminate duplicates Z: 40 34.813 2.175 0.962 0.527 0.897 0.513 CB 1.417 40 residues pruned to eliminate duplicates Z: 36 24.368 2.114 0.584 0.484 0.886 0.457 CB 1.412 36 residues pruned to eliminate duplicates Z: 34 28.634 2.114 0.889 0.503 0.848 0.515 CB 1.466 34 residues pruned to eliminate duplicates Z: 34 29.690 2.173 0.788 0.501 0.909 0.545 CB 1.462 34 residues pruned to eliminate duplicates Z: 13 17.619 2.142 1.303 0.394 0.750 0.667 CB 1.539 13 residues pruned to eliminate duplicates Z: 12 15.031 2.179 0.971 0.447 0.727 0.636 CB 1.532 12 residues pruned to eliminate duplicates Z: 17 18.759 2.001 1.149 0.579 0.812 0.562 CB 1.244 17 residues pruned to eliminate duplicates Z: 34 19.282 2.034 0.587 0.444 0.879 0.576 CB 1.254 34 residues pruned to eliminate duplicates Z: 27 34.417 2.188 1.113 0.590 0.923 0.654 CB 1.451 27 residues pruned to eliminate duplicates Z: 29 30.491 2.107 1.198 0.552 0.857 0.536 CB 1.380 29 residues pruned to eliminate duplicates Z: 23 29.816 2.191 1.140 0.571 0.818 0.636 CB 1.547 23 residues pruned to eliminate duplicates Z: 51 28.273 2.065 0.859 0.462 0.840 0.540 CB 1.289 51 residues pruned to eliminate duplicates Z: 40 25.207 2.116 0.878 0.469 0.795 0.590 CB 1.318 40 residues pruned to eliminate duplicates Z: 24 28.535 2.163 1.114 0.545 0.870 0.696 CB 1.432 24 residues pruned to eliminate duplicates Z: 25 28.911 2.135 1.204 0.503 0.875 0.667 CB 1.429 25 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 5 B: 114 C: 125 CC for partial structure against native data = 42.67 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.427, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.04 - 3.19 - 2.78 - 2.52 - 2.33 - 2.19 - 2.08 - 1.99 - 1.91 - 1.84 0.736 0.730 0.735 0.740 0.722 0.666 0.645 0.618 0.552 0.525 0.884 0.873 0.906 0.913 0.888 0.822 0.780 0.749 0.658 0.608 N 2487 2499 2458 2498 2592 2512 2452 2444 2586 2223 Estimated mean FOM = 0.668 Pseudo-free CC = 69.74 % Best trace (cycle 1 with CC 43.77%) was saved as ./2ooj-1.8-parrot-mrncs/2ooj-1.8-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.4 - FFTs and peak-searches 12.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 632.5 - Tripeptide search 5403.2 - Chain tracing 0.0 - NCS analysis 11.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:55:17 Total time: 6063.83 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 101.67 Used memory is bytes: 7166672