null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:02:47 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: ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.ins Phases from ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.phi Native data from ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.hkl Listing output to ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.lst Phases output to ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.phs Poly-Ala trace output to ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 20391 Reflections read from file ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.phi 20391 Reflections read from file ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.hkl 20391 Unique data, highest resolution = 1.913 Angstroms Anisotropic scaling: intensities multiplied by -0.000021h^2 -0.000159k^2 +0.000124l^2 +0.000000kl +0.000000hl +0.000000hk 343 Reflections with d > 2.113 and 1 in range 2.113 > d > 1.913 added Density sharpening factor set to 0.88 Fourier grid = 128 x 128 x 33 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.747 = 0.300, Contrast = 0.340, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.408, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.493, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.516, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.529, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 23.492 1.957 0.653 0.460 1.000 0.556 CB 1.455 B: 13 21.521 1.943 0.813 0.887 1.000 0.500 CA 1.272 C: 18 31.808 2.060 1.275 0.887 1.000 0.765 CB 1.187 D: 19 26.051 1.960 0.903 0.553 1.000 0.722 CB 1.563 E: 16 30.515 2.130 1.192 0.943 0.933 0.600 CB 1.253 16 residues pruned to eliminate duplicates F: 12 22.944 2.107 0.728 0.876 0.909 0.818 CB 1.519 13 residues pruned to eliminate duplicates G: 11 28.747 2.073 1.083 0.914 1.000 0.700 CB 1.488 H: 33 29.799 1.974 0.880 0.631 0.906 0.531 CB 1.385 32 residues pruned to eliminate duplicates I: 23 11.030 1.804 0.674 0.418 0.773 0.591 CB 1.097 J: 21 18.272 1.987 0.861 0.562 0.800 0.400 CB 1.300 16 residues pruned to eliminate duplicates K: 20 29.267 2.120 0.895 0.859 0.947 0.789 CA 1.298 L: 16 35.779 2.141 1.169 0.932 1.000 0.867 CB 1.389 18 residues pruned to eliminate duplicates M: 46 34.132 1.984 0.909 0.519 0.889 0.467 CB 1.482 46 residues pruned to eliminate duplicates N: 13 20.493 1.919 0.625 0.859 0.917 0.667 CA 1.523 13 residues pruned to eliminate duplicates O: 6 11.114 2.156 0.398 0.782 0.800 0.800 CA 1.608 6 residues pruned to eliminate duplicates P: 20 36.953 2.053 1.130 0.922 1.000 0.632 CA 1.363 20 residues pruned to eliminate duplicates Q: 11 25.877 2.104 0.840 0.910 1.000 1.000 CA 1.499 11 residues pruned to eliminate duplicates R: 18 23.219 2.016 0.727 0.893 0.941 0.765 CB 1.234 18 residues pruned to eliminate duplicates S: 20 33.682 2.114 0.972 0.908 1.000 0.842 CA 1.316 20 residues pruned to eliminate duplicates T: 11 30.165 2.031 1.073 0.918 1.000 0.900 CA 1.598 11 residues pruned to eliminate duplicates U: 13 15.140 1.943 0.641 0.681 0.917 0.667 CA 1.266 13 residues pruned to eliminate duplicates V: 20 29.980 2.057 0.952 0.895 0.947 0.842 CA 1.296 20 residues pruned to eliminate duplicates W: 18 30.165 2.048 1.052 0.887 0.941 0.706 CB 1.334 17 residues pruned to eliminate duplicates X: 13 15.597 1.886 0.361 0.874 0.917 0.583 CA 1.392 Y: 14 13.484 1.829 1.050 0.484 0.923 0.692 CB 1.098 Z: 17 28.482 2.079 0.963 0.917 1.000 0.812 CB 1.232 16 residues pruned to eliminate duplicates Z: 19 29.809 2.135 0.841 0.933 0.944 0.722 CA 1.320 19 residues pruned to eliminate duplicates Z: 14 10.482 1.965 0.829 0.523 0.615 0.385 CA 1.285 14 residues pruned to eliminate duplicates Z: 6 12.663 2.124 0.315 0.820 1.000 0.800 CB 1.537 6 residues pruned to eliminate duplicates Z: 9 9.790 1.691 0.599 0.802 0.875 0.375 CB 1.124 Z: 10 17.280 2.176 0.364 0.866 1.000 0.667 CA 1.420 10 residues pruned to eliminate duplicates Z: 11 19.644 2.083 0.536 0.901 1.000 0.500 CA 1.386 11 residues pruned to eliminate duplicates Z: 11 25.102 2.104 0.821 0.896 1.000 0.600 CB 1.485 11 residues pruned to eliminate duplicates Z: 20 35.372 2.089 1.194 0.900 0.947 0.842 CA 1.335 20 residues pruned to eliminate duplicates Z: 22 9.565 1.654 0.603 0.361 0.810 0.619 CB 1.130 Z: 7 10.336 2.029 0.870 0.554 0.833 0.833 CA 1.266 Z: 12 16.420 1.959 0.582 0.847 0.909 0.818 CA 1.305 12 residues pruned to eliminate duplicates Z: 14 11.722 1.904 0.449 0.391 0.846 0.692 CA 1.563 14 residues pruned to eliminate duplicates Z: 20 14.497 1.838 0.606 0.585 0.789 0.421 CA 1.315 20 residues pruned to eliminate duplicates Z: 19 35.617 2.139 1.083 0.900 0.944 0.611 CA 1.426 19 residues pruned to eliminate duplicates Z: 47 32.694 1.976 0.805 0.585 0.848 0.587 CB 1.470 56 residues pruned to eliminate duplicates Z: 6 12.445 2.077 0.440 0.754 1.000 0.800 CB 1.484 6 residues pruned to eliminate duplicates Z: 7 6.901 2.017 0.088 0.802 0.667 0.500 CB 1.478 7 residues pruned to eliminate duplicates Z: 6 5.196 2.025 0.101 0.732 0.800 0.600 CB 1.058 6 residues pruned to eliminate duplicates Z: 11 25.359 2.063 0.872 0.921 1.000 1.000 CB 1.461 11 residues pruned to eliminate duplicates Z: 56 35.440 2.005 0.806 0.512 0.891 0.545 CB 1.464 52 residues pruned to eliminate duplicates Z: 14 29.877 2.179 1.120 0.929 1.000 0.769 CB 1.255 14 residues pruned to eliminate duplicates Z: 19 35.277 2.152 0.853 0.901 1.000 0.833 CA 1.489 19 residues pruned to eliminate duplicates Z: 10 26.387 2.058 1.097 0.932 1.000 0.778 CB 1.423 10 residues pruned to eliminate duplicates Z: 35 21.538 1.901 0.826 0.504 0.824 0.618 CB 1.287 35 residues pruned to eliminate duplicates Z: 13 19.108 2.105 0.977 0.427 0.917 0.750 CA 1.559 13 residues pruned to eliminate duplicates Z: 14 17.138 1.836 0.603 0.799 1.000 0.846 CA 1.244 14 residues pruned to eliminate duplicates Z: 14 18.208 1.907 0.675 0.829 0.923 0.692 CA 1.288 14 residues pruned to eliminate duplicates Z: 76 43.130 2.009 0.792 0.643 0.840 0.600 CB 1.440 70 residues pruned to eliminate duplicates Z: 19 38.330 2.141 1.066 0.929 1.000 0.833 CA 1.429 21 residues pruned to eliminate duplicates Z: 7 8.274 1.872 0.564 0.734 0.833 0.500 CB 1.122 7 residues pruned to eliminate duplicates Z: 19 34.864 2.120 0.942 0.951 1.000 0.667 CA 1.376 19 residues pruned to eliminate duplicates Z: 10 11.615 1.764 0.772 0.649 0.889 0.333 CA 1.213 10 residues pruned to eliminate duplicates Z: 18 37.728 2.162 1.023 0.933 0.941 0.412 CA 1.551 18 residues pruned to eliminate duplicates Z: 12 16.258 2.032 0.273 0.934 1.000 1.000 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 18.135 2.052 1.098 0.509 0.909 0.727 CA 1.385 14 residues pruned to eliminate duplicates Z: 10 17.331 2.104 0.510 0.882 0.889 0.778 CA 1.481 10 residues pruned to eliminate duplicates Z: 31 26.020 1.906 0.942 0.502 0.900 0.500 CB 1.423 31 residues pruned to eliminate duplicates Z: 20 35.169 2.052 1.091 0.936 0.947 0.895 CA 1.383 20 residues pruned to eliminate duplicates Z: 11 27.448 2.049 1.216 0.927 0.900 0.900 CB 1.488 11 residues pruned to eliminate duplicates Z: 15 14.957 1.970 0.251 0.653 1.000 0.857 CA 1.406 15 residues pruned to eliminate duplicates Z: 8 10.684 1.807 0.668 0.768 0.857 0.429 CB 1.232 11 residues pruned to eliminate duplicates Z: 7 12.599 1.987 0.758 0.898 0.833 0.833 CB 1.264 Z: 8 12.492 1.863 0.399 0.693 1.000 0.714 CA 1.518 9 residues pruned to eliminate duplicates Z: 48 28.369 1.932 0.848 0.503 0.851 0.532 CB 1.357 48 residues pruned to eliminate duplicates Z: 15 31.105 2.151 0.908 0.930 1.000 0.786 CB 1.417 15 residues pruned to eliminate duplicates Z: 28 24.975 2.011 0.750 0.577 0.963 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 12 11.825 1.985 0.647 0.571 0.909 0.818 CB 1.120 12 residues pruned to eliminate duplicates Z: 16 18.945 1.874 0.924 0.711 0.733 0.533 CB 1.528 16 residues pruned to eliminate duplicates Z: 12 14.518 1.963 0.625 0.708 0.818 0.545 CA 1.388 12 residues pruned to eliminate duplicates Z: 58 39.509 1.997 0.910 0.631 0.930 0.614 CB 1.304 58 residues pruned to eliminate duplicates Z: 9 16.954 1.903 0.931 0.861 1.000 0.625 CA 1.198 7 residues pruned to eliminate duplicates Z: 17 9.294 1.697 0.524 0.443 0.812 0.562 CB 1.172 16 residues pruned to eliminate duplicates Z: 10 14.275 1.728 0.817 0.847 1.000 0.778 CB 1.125 10 residues pruned to eliminate duplicates Z: 6 7.857 1.933 0.412 0.807 1.000 0.800 CA 0.985 6 residues pruned to eliminate duplicates Z: 17 26.450 1.922 1.051 0.862 0.875 0.625 CB 1.408 17 residues pruned to eliminate duplicates Z: 12 17.395 1.973 1.029 0.520 0.909 0.727 CA 1.413 12 residues pruned to eliminate duplicates Z: 28 21.276 1.979 0.656 0.512 0.926 0.630 CA 1.334 28 residues pruned to eliminate duplicates Z: 7 5.988 1.606 0.740 0.381 0.833 0.833 CB 1.192 7 residues pruned to eliminate duplicates Z: 19 36.767 2.122 1.100 0.934 0.944 0.444 CA 1.436 19 residues pruned to eliminate duplicates Z: 25 26.574 2.024 0.871 0.527 1.000 0.542 CA 1.395 25 residues pruned to eliminate duplicates Z: 21 15.528 1.806 0.679 0.509 0.900 0.550 CB 1.261 11 residues pruned to eliminate duplicates Z: 21 13.183 1.792 0.637 0.486 0.800 0.500 CA 1.274 21 residues pruned to eliminate duplicates Z: 16 12.652 1.819 0.535 0.411 1.000 0.400 CA 1.284 21 residues pruned to eliminate duplicates Z: 13 15.382 1.863 0.375 0.886 1.000 0.833 CB 1.250 13 residues pruned to eliminate duplicates Z: 31 30.202 1.945 0.995 0.711 0.967 0.733 CB 1.214 31 residues pruned to eliminate duplicates Z: 34 31.695 2.060 0.697 0.641 0.939 0.667 CA 1.472 30 residues pruned to eliminate duplicates Z: 21 10.439 1.753 0.418 0.413 0.900 0.600 CB 1.142 21 residues pruned to eliminate duplicates Z: 9 8.938 1.755 0.547 0.793 0.750 0.375 CA 1.200 9 residues pruned to eliminate duplicates Z: 8 7.024 1.802 0.507 0.473 0.857 0.714 CB 1.173 Z: 35 22.719 1.932 0.808 0.436 0.882 0.588 CB 1.351 31 residues pruned to eliminate duplicates Z: 11 9.190 1.851 0.639 0.553 0.800 0.500 CA 1.137 11 residues pruned to eliminate duplicates Z: 12 23.346 1.987 0.856 0.904 1.000 0.636 CA 1.360 12 residues pruned to eliminate duplicates Z: 8 3.996 1.593 0.906 0.288 0.571 0.429 C 1.106 Z: 13 7.778 1.790 0.624 0.329 0.750 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 18 17.748 1.865 0.842 0.398 0.941 0.529 CA 1.482 18 residues pruned to eliminate duplicates Z: 21 17.992 1.796 0.805 0.509 0.950 0.500 CA 1.295 21 residues pruned to eliminate duplicates Z: 8 13.976 1.995 0.604 0.830 0.857 0.571 CA 1.448 8 residues pruned to eliminate duplicates Z: 39 31.051 2.068 0.810 0.487 0.974 0.526 CB 1.400 38 residues pruned to eliminate duplicates Z: 16 14.679 1.807 0.910 0.475 0.933 0.667 CB 1.206 17 residues pruned to eliminate duplicates Z: 14 27.249 1.984 1.254 0.911 1.000 0.846 CB 1.198 14 residues pruned to eliminate duplicates Z: 17 16.376 1.740 0.953 0.519 0.938 0.625 CB 1.261 19 residues pruned to eliminate duplicates Z: 8 12.571 1.904 0.620 0.908 1.000 0.857 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 11.623 2.134 0.848 0.627 0.800 0.600 CA 1.462 6 residues pruned to eliminate duplicates Z: 9 8.528 1.684 0.701 0.551 0.875 0.625 CA 1.144 9 residues pruned to eliminate duplicates Z: 7 9.056 1.947 0.561 0.836 0.833 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 17 9.490 1.744 0.586 0.497 0.812 0.688 CB 1.059 17 residues pruned to eliminate duplicates Z: 7 7.356 1.834 0.588 0.631 0.833 0.333 CB 1.095 7 residues pruned to eliminate duplicates Z: 15 11.887 1.635 0.515 0.599 0.929 0.571 CB 1.256 14 residues pruned to eliminate duplicates Z: 12 16.458 1.984 0.414 0.888 0.909 0.545 CA 1.402 12 residues pruned to eliminate duplicates Z: 6 12.214 1.891 0.905 0.654 1.000 1.000 CB 1.314 Z: 7 6.172 1.574 0.200 0.474 1.000 0.333 C 1.369 Z: 8 4.174 1.432 0.201 0.428 1.000 0.714 N 0.988 Z: 14 13.796 1.938 0.437 0.571 0.923 0.692 CB 1.390 14 residues pruned to eliminate duplicates Z: 27 20.083 1.877 0.666 0.515 0.962 0.692 CB 1.291 27 residues pruned to eliminate duplicates Z: 8 9.021 1.525 0.469 0.659 1.000 0.571 C 1.313 8 residues pruned to eliminate duplicates Z: 6 2.595 1.737 -0.334 0.685 0.800 0.800 CB 1.058 Z: 7 4.573 1.625 0.347 0.382 0.833 0.667 CA 1.160 7 residues pruned to eliminate duplicates Z: 11 29.510 2.095 1.206 0.890 1.000 0.900 CA 1.453 11 residues pruned to eliminate duplicates Z: 37 26.256 1.904 0.897 0.615 0.917 0.583 CB 1.186 37 residues pruned to eliminate duplicates Z: 51 35.727 1.966 0.986 0.539 0.880 0.580 CB 1.416 51 residues pruned to eliminate duplicates Z: 11 16.603 2.077 0.446 0.820 1.000 0.400 CA 1.324 11 residues pruned to eliminate duplicates Z: 26 27.288 2.041 0.798 0.607 0.880 0.480 CB 1.527 26 residues pruned to eliminate duplicates Z: 15 29.702 2.051 1.099 0.925 1.000 0.929 CB 1.294 15 residues pruned to eliminate duplicates Z: 40 31.952 2.041 0.870 0.520 0.974 0.487 CB 1.349 38 residues pruned to eliminate duplicates Z: 8 11.335 1.905 0.662 0.783 1.000 0.571 CB 1.055 8 residues pruned to eliminate duplicates Z: 7 11.935 1.768 0.938 0.630 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 9.411 1.675 0.377 0.661 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 23 18.717 1.955 0.734 0.432 0.909 0.500 CB 1.389 23 residues pruned to eliminate duplicates Z: 11 7.190 1.651 0.573 0.479 0.800 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 7 9.097 1.688 0.826 0.410 1.000 0.667 O 1.324 Z: 10 17.927 2.039 0.944 0.873 0.778 0.222 CB 1.412 10 residues pruned to eliminate duplicates Z: 6 9.971 1.849 0.444 0.705 1.000 1.000 CA 1.386 6 residues pruned to eliminate duplicates Z: 9 8.941 1.686 0.776 0.464 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 32 25.845 1.979 0.779 0.538 0.839 0.581 CA 1.514 32 residues pruned to eliminate duplicates Z: 9 14.270 1.974 0.469 0.697 1.000 0.625 CB 1.454 9 residues pruned to eliminate duplicates Z: 15 19.595 1.861 1.015 0.691 0.929 0.643 CB 1.263 15 residues pruned to eliminate duplicates Z: 12 14.183 1.811 0.756 0.489 1.000 0.727 CB 1.360 12 residues pruned to eliminate duplicates Z: 9 4.901 1.618 0.477 0.407 0.750 0.500 CB 1.066 6 residues pruned to eliminate duplicates Z: 21 20.466 1.784 0.855 0.604 1.000 0.600 CB 1.253 21 residues pruned to eliminate duplicates Z: 16 14.902 1.882 0.804 0.464 0.867 0.667 CA 1.356 23 residues pruned to eliminate duplicates Z: 10 6.596 1.689 0.383 0.437 0.778 0.333 CB 1.292 10 residues pruned to eliminate duplicates Z: 13 21.381 1.976 0.728 0.842 1.000 0.750 CA 1.348 13 residues pruned to eliminate duplicates Z: 9 12.844 1.842 0.585 0.836 1.000 1.000 CA 1.164 9 residues pruned to eliminate duplicates Z: 28 27.163 1.938 1.028 0.697 0.963 0.519 CB 1.154 28 residues pruned to eliminate duplicates Z: 11 10.549 1.685 0.872 0.418 1.000 0.600 CB 1.152 11 residues pruned to eliminate duplicates Z: 6 11.692 1.960 0.811 0.862 1.000 1.000 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 3.793 1.730 0.009 0.444 0.800 0.600 CA 1.287 6 residues pruned to eliminate duplicates Z: 17 29.562 2.029 1.105 0.895 1.000 0.875 CB 1.241 17 residues pruned to eliminate duplicates Z: 20 23.864 2.050 0.733 0.781 0.947 0.842 CA 1.269 20 residues pruned to eliminate duplicates Z: 13 15.163 1.957 0.325 0.838 0.917 0.750 CA 1.376 13 residues pruned to eliminate duplicates Z: 9 8.615 1.834 0.337 0.468 0.875 0.250 CA 1.466 9 residues pruned to eliminate duplicates Z: 10 9.094 1.608 0.726 0.640 1.000 0.556 CA 0.958 10 residues pruned to eliminate duplicates Z: 9 10.649 1.640 0.444 0.815 1.000 0.625 CB 1.209 9 residues pruned to eliminate duplicates Z: 18 25.375 2.121 0.707 0.911 0.941 0.941 CA 1.280 18 residues pruned to eliminate duplicates Z: 8 3.635 1.424 0.567 0.351 0.714 0.286 CA 1.013 Z: 8 15.646 1.901 0.651 0.793 1.000 0.714 CB 1.457 8 residues pruned to eliminate duplicates Z: 15 15.883 1.853 0.905 0.473 0.929 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 15 12.841 1.792 0.688 0.441 0.929 0.571 CB 1.299 15 residues pruned to eliminate duplicates Z: 18 33.543 2.142 0.869 0.936 1.000 0.706 CA 1.415 18 residues pruned to eliminate duplicates Z: 10 7.058 1.699 0.614 0.366 0.889 0.556 CA 1.115 10 residues pruned to eliminate duplicates Z: 31 20.319 1.870 0.699 0.557 0.833 0.467 CB 1.326 31 residues pruned to eliminate duplicates Z: 8 16.615 1.910 0.673 0.765 1.000 0.714 CA 1.553 8 residues pruned to eliminate duplicates Z: 6 6.759 1.585 0.554 0.748 0.800 0.800 CA 1.229 Z: 7 6.581 1.890 0.211 0.778 0.667 0.667 CB 1.377 7 residues pruned to eliminate duplicates Z: 11 18.117 1.992 0.753 0.918 1.000 1.000 CB 1.157 11 residues pruned to eliminate duplicates Z: 9 10.797 1.723 0.394 0.783 0.875 0.500 CB 1.416 9 residues pruned to eliminate duplicates Z: 8 6.316 1.598 0.534 0.486 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 50 26.698 1.921 0.691 0.460 0.939 0.531 CB 1.303 50 residues pruned to eliminate duplicates Z: 27 16.069 1.821 0.673 0.452 0.769 0.577 CB 1.412 27 residues pruned to eliminate duplicates Z: 56 47.353 2.013 1.037 0.715 0.927 0.709 CB 1.382 56 residues pruned to eliminate duplicates Z: 23 14.018 1.730 0.578 0.503 0.909 0.636 CB 1.201 23 residues pruned to eliminate duplicates Z: 6 6.714 1.770 0.481 0.761 1.000 0.800 N 0.909 Z: 8 6.865 1.888 0.275 0.690 0.714 0.571 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 18.565 2.000 1.393 0.891 1.000 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 14 10.185 1.513 0.584 0.771 0.846 0.615 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 4.291 1.274 0.488 0.605 1.000 0.600 C 0.916 6 residues pruned to eliminate duplicates Z: 6 7.132 1.611 0.361 0.714 1.000 0.600 CB 1.198 5 residues pruned to eliminate duplicates Z: 14 16.288 1.905 0.927 0.552 0.923 0.615 CB 1.267 14 residues pruned to eliminate duplicates Z: 9 14.996 2.020 0.526 0.832 1.000 0.375 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 8.672 1.693 0.491 0.751 1.000 0.600 CA 1.228 6 residues pruned to eliminate duplicates Z: 34 54.369 2.174 1.196 0.831 1.000 0.697 CA 1.490 34 residues pruned to eliminate duplicates Z: 7 2.581 1.628 -0.157 0.544 0.833 0.333 CB 0.884 Z: 21 32.568 1.907 1.287 0.854 0.950 0.600 CB 1.298 21 residues pruned to eliminate duplicates 6 0.825 1.399 -0.017 0.299 0.400 0.400 C 0.840 ? Z: 28 22.109 1.933 0.804 0.509 0.852 0.333 CB 1.420 28 residues pruned to eliminate duplicates Z: 22 36.005 2.118 1.071 0.707 0.952 0.476 CA 1.558 22 residues pruned to eliminate duplicates Z: 32 17.298 1.765 0.623 0.417 0.871 0.613 CB 1.357 32 residues pruned to eliminate duplicates Z: 22 17.297 1.734 0.674 0.585 0.952 0.571 CA 1.258 22 residues pruned to eliminate duplicates Z: 9 12.654 1.799 0.520 0.869 1.000 0.625 CA 1.195 9 residues pruned to eliminate duplicates Z: 6 3.263 1.506 0.929 0.331 0.600 0.400 CB 1.008 Z: 19 14.003 1.823 0.632 0.513 0.889 0.444 CB 1.233 19 residues pruned to eliminate duplicates Z: 9 9.887 1.784 0.473 0.673 0.875 0.500 CA 1.296 9 residues pruned to eliminate duplicates Z: 10 14.375 1.875 0.909 0.604 0.889 0.889 CA 1.364 10 residues pruned to eliminate duplicates Z: 6 2.360 1.626 0.867 0.210 0.600 0.400 CB 0.816 6 residues pruned to eliminate duplicates Z: 16 10.678 1.774 0.712 0.504 0.867 0.533 CB 1.043 16 residues pruned to eliminate duplicates Z: 13 7.668 1.592 0.783 0.473 0.750 0.667 CB 1.068 13 residues pruned to eliminate duplicates Z: 8 10.009 1.618 0.644 0.819 1.000 0.429 CB 1.078 Z: 8 14.621 1.941 1.029 0.513 1.000 0.429 CB 1.384 8 residues pruned to eliminate duplicates Z: 21 17.283 1.980 0.591 0.499 0.900 0.550 CA 1.365 21 residues pruned to eliminate duplicates Z: 10 11.831 1.838 0.603 0.614 0.889 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 67 29.550 1.829 0.634 0.528 0.894 0.561 CB 1.325 66 residues pruned to eliminate duplicates Z: 17 22.020 1.899 1.100 0.933 0.938 0.688 CB 1.028 17 residues pruned to eliminate duplicates Z: 17 13.517 1.887 0.363 0.667 0.875 0.500 CB 1.287 17 residues pruned to eliminate duplicates Z: 20 10.276 1.492 0.375 0.484 0.947 0.474 CB 1.232 20 residues pruned to eliminate duplicates Z: 24 27.436 2.015 0.839 0.704 0.913 0.739 CA 1.404 24 residues pruned to eliminate duplicates Z: 12 11.546 1.597 0.571 0.732 1.000 0.727 CA 1.126 12 residues pruned to eliminate duplicates Z: 9 11.022 1.809 0.334 0.829 1.000 0.875 CA 1.215 9 residues pruned to eliminate duplicates Z: 45 26.287 1.938 0.650 0.516 0.886 0.682 CA 1.376 45 residues pruned to eliminate duplicates Z: 13 7.436 1.677 0.322 0.394 0.917 0.250 CA 1.181 13 residues pruned to eliminate duplicates Z: 11 16.434 1.933 0.708 0.670 0.900 0.600 CA 1.495 11 residues pruned to eliminate duplicates Z: 10 17.121 1.863 0.818 0.904 1.000 0.889 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 5.928 1.837 0.390 0.276 1.000 0.400 CA 1.338 Z: 31 21.284 1.819 0.704 0.565 0.900 0.667 CB 1.307 31 residues pruned to eliminate duplicates Z: 8 5.668 1.599 0.359 0.538 0.857 0.714 CA 1.107 8 residues pruned to eliminate duplicates Z: 10 22.374 1.880 1.085 0.706 1.000 0.889 N 1.579 10 residues pruned to eliminate duplicates Z: 9 8.677 1.714 0.449 0.833 0.750 0.375 CA 1.235 9 residues pruned to eliminate duplicates Z: 13 4.777 1.708 0.613 0.358 0.500 0.333 CA 1.166 13 residues pruned to eliminate duplicates Z: 22 14.722 1.743 0.544 0.561 0.905 0.667 CB 1.243 22 residues pruned to eliminate duplicates Z: 6 3.345 1.734 -0.262 0.641 1.000 0.800 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 2.021 1.494 0.164 0.177 0.750 0.250 CB 0.810 8 residues pruned to eliminate duplicates Z: 13 4.373 1.406 0.345 0.357 0.833 0.417 N 0.934 13 residues pruned to eliminate duplicates 246 residues left after pruning, divided into chains as follows: A: 6 B: 61 C: 117 D: 62 CC for partial structure against native data = 42.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.367, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.429, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.535, Connect. = 0.749 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.542, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1755 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 27.021 2.126 0.662 0.871 0.941 0.647 CB 1.437 B: 28 34.425 2.123 0.858 0.666 0.926 0.630 CB 1.555 C: 14 34.103 2.173 1.099 0.893 1.000 0.923 CB 1.489 16 residues pruned to eliminate duplicates D: 14 14.340 1.899 0.862 0.408 0.846 0.692 CA 1.464 E: 11 21.912 2.143 0.581 0.893 1.000 1.000 CA 1.468 11 residues pruned to eliminate duplicates F: 25 22.429 1.968 0.792 0.510 0.833 0.625 CB 1.543 12 residues pruned to eliminate duplicates G: 10 21.326 2.061 0.739 0.918 1.000 0.778 CB 1.399 10 residues pruned to eliminate duplicates H: 11 24.250 2.185 0.737 0.904 1.000 0.800 CA 1.439 11 residues pruned to eliminate duplicates I: 14 16.942 1.963 0.886 0.464 0.923 0.462 CB 1.426 J: 11 25.862 2.178 0.704 0.873 1.000 0.700 CA 1.605 11 residues pruned to eliminate duplicates K: 15 29.639 2.201 0.724 0.909 1.000 0.929 CA 1.482 15 residues pruned to eliminate duplicates L: 19 40.053 2.185 1.109 0.930 1.000 0.667 CA 1.433 M: 18 29.840 2.189 0.764 0.930 0.882 0.588 CA 1.485 18 residues pruned to eliminate duplicates N: 14 21.024 1.944 0.764 0.860 0.923 0.615 CA 1.354 14 residues pruned to eliminate duplicates O: 13 12.983 2.017 0.930 0.400 0.750 0.500 CA 1.427 13 residues pruned to eliminate duplicates P: 15 10.711 1.779 0.878 0.407 0.714 0.500 CB 1.323 15 residues pruned to eliminate duplicates Q: 18 29.419 2.108 0.810 0.846 1.000 0.706 CB 1.390 15 residues pruned to eliminate duplicates R: 11 17.621 2.040 0.612 0.877 1.000 0.500 CA 1.230 S: 16 25.254 2.021 0.767 0.905 1.000 0.933 CB 1.299 16 residues pruned to eliminate duplicates T: 13 17.473 2.047 0.903 0.439 0.917 0.667 CA 1.503 13 residues pruned to eliminate duplicates U: 11 14.939 2.141 0.422 0.698 0.900 0.500 CA 1.439 V: 12 24.109 2.100 0.832 0.879 1.000 0.727 CA 1.370 12 residues pruned to eliminate duplicates W: 18 32.423 2.076 1.053 0.884 1.000 0.765 CB 1.333 17 residues pruned to eliminate duplicates X: 11 19.760 2.016 0.495 0.894 1.000 0.800 CA 1.488 10 residues pruned to eliminate duplicates Y: 31 22.244 1.982 0.547 0.593 0.900 0.500 CB 1.347 27 residues pruned to eliminate duplicates Z: 8 7.595 1.609 0.541 0.720 0.714 0.429 CA 1.328 Z: 20 28.508 2.075 0.800 0.901 0.947 0.789 CA 1.320 20 residues pruned to eliminate duplicates Z: 12 17.985 1.983 0.561 0.869 0.909 0.909 CB 1.407 12 residues pruned to eliminate duplicates Z: 18 30.503 2.192 1.031 0.868 0.941 0.882 CA 1.291 18 residues pruned to eliminate duplicates Z: 16 20.813 2.063 0.447 0.891 1.000 0.933 CA 1.295 16 residues pruned to eliminate duplicates Z: 48 31.698 2.003 0.807 0.551 0.872 0.617 CB 1.393 48 residues pruned to eliminate duplicates Z: 13 20.270 1.833 0.764 0.860 1.000 0.750 CA 1.331 12 residues pruned to eliminate duplicates Z: 15 13.122 2.080 0.563 0.301 0.929 0.500 CB 1.450 6 residues pruned to eliminate duplicates Z: 18 21.471 2.064 0.720 0.552 0.941 0.588 CA 1.482 12 residues pruned to eliminate duplicates Z: 7 8.652 1.971 0.087 0.798 0.833 0.667 CB 1.525 8 residues pruned to eliminate duplicates Z: 19 25.236 2.135 0.464 0.937 1.000 0.889 CA 1.325 19 residues pruned to eliminate duplicates Z: 13 14.994 1.907 0.720 0.448 0.917 0.583 CA 1.517 13 residues pruned to eliminate duplicates Z: 13 8.844 1.703 0.309 0.760 0.833 0.417 CB 1.091 11 residues pruned to eliminate duplicates Z: 15 27.667 2.199 0.629 0.909 1.000 0.786 CB 1.466 15 residues pruned to eliminate duplicates Z: 19 29.611 2.104 0.787 0.886 0.944 0.833 CA 1.418 19 residues pruned to eliminate duplicates Z: 20 35.758 2.110 1.071 0.930 1.000 0.789 CA 1.313 20 residues pruned to eliminate duplicates Z: 17 29.256 2.211 0.766 0.921 1.000 0.875 CA 1.318 17 residues pruned to eliminate duplicates Z: 17 16.612 2.015 0.798 0.328 0.875 0.438 CB 1.581 Z: 18 38.863 2.203 1.094 0.909 1.000 0.647 CA 1.450 19 residues pruned to eliminate duplicates Z: 11 21.799 2.129 0.828 0.884 0.900 0.700 CA 1.422 12 residues pruned to eliminate duplicates Z: 19 33.184 2.198 0.799 0.937 1.000 0.833 CA 1.377 18 residues pruned to eliminate duplicates Z: 13 19.890 2.066 1.091 0.458 0.917 0.667 CB 1.514 14 residues pruned to eliminate duplicates Z: 15 12.227 2.076 0.530 0.302 0.857 0.643 CB 1.497 15 residues pruned to eliminate duplicates Z: 28 21.941 1.928 0.631 0.551 0.889 0.519 CB 1.438 22 residues pruned to eliminate duplicates Z: 6 6.765 2.051 -0.267 0.816 1.000 1.000 CB 1.528 6 residues pruned to eliminate duplicates Z: 18 36.062 2.205 1.076 0.925 0.941 0.824 CA 1.426 18 residues pruned to eliminate duplicates Z: 13 15.542 2.012 0.872 0.535 0.833 0.583 CB 1.381 13 residues pruned to eliminate duplicates Z: 11 20.272 2.102 0.749 0.867 0.900 0.700 CA 1.418 11 residues pruned to eliminate duplicates Z: 13 7.496 1.782 0.430 0.555 0.667 0.333 CA 1.207 13 residues pruned to eliminate duplicates Z: 11 22.707 2.055 0.743 0.893 1.000 0.800 CB 1.440 11 residues pruned to eliminate duplicates Z: 12 20.660 2.078 0.600 0.866 0.909 0.636 CA 1.508 12 residues pruned to eliminate duplicates Z: 34 27.396 1.996 0.680 0.550 0.939 0.545 CA 1.441 32 residues pruned to eliminate duplicates Z: 12 14.994 1.932 0.514 0.876 0.818 0.727 CA 1.374 12 residues pruned to eliminate duplicates Z: 12 20.481 2.040 0.635 0.921 0.909 0.909 CB 1.433 12 residues pruned to eliminate duplicates Z: 6 2.669 1.818 0.560 0.299 0.600 0.400 CB 0.878 6 residues pruned to eliminate duplicates Z: 17 12.044 1.783 0.719 0.404 1.000 0.625 CA 1.087 Z: 49 23.958 1.906 0.622 0.497 0.812 0.500 CB 1.381 50 residues pruned to eliminate duplicates Z: 13 19.288 1.901 0.620 0.883 1.000 0.750 CA 1.307 13 residues pruned to eliminate duplicates Z: 21 37.654 2.100 1.036 0.869 1.000 0.700 CA 1.438 21 residues pruned to eliminate duplicates Z: 14 16.320 1.999 0.421 0.669 1.000 0.615 CA 1.363 14 residues pruned to eliminate duplicates Z: 15 11.477 1.716 0.462 0.630 0.857 0.786 CA 1.263 Z: 19 28.127 2.134 0.787 0.878 0.889 0.722 CA 1.419 19 residues pruned to eliminate duplicates Z: 13 19.307 1.883 0.671 0.812 1.000 0.667 CA 1.350 13 residues pruned to eliminate duplicates Z: 12 19.121 1.984 0.591 0.866 1.000 0.727 CA 1.337 12 residues pruned to eliminate duplicates Z: 10 8.744 1.743 0.351 0.737 0.889 0.444 CA 1.126 10 residues pruned to eliminate duplicates Z: 13 18.020 1.930 0.333 0.884 1.000 0.750 CB 1.461 13 residues pruned to eliminate duplicates Z: 25 21.675 2.049 0.804 0.534 0.917 0.625 CB 1.262 18 residues pruned to eliminate duplicates Z: 13 18.785 1.910 0.440 0.893 1.000 0.833 CB 1.415 13 residues pruned to eliminate duplicates Z: 36 31.387 2.080 0.800 0.454 0.971 0.657 CA 1.530 34 residues pruned to eliminate duplicates Z: 16 11.927 1.696 0.298 0.636 0.933 0.600 CB 1.319 15 residues pruned to eliminate duplicates Z: 9 15.832 2.008 0.655 0.829 1.000 0.500 CA 1.268 Z: 10 13.163 1.865 0.644 0.878 1.000 0.556 CA 1.038 9 residues pruned to eliminate duplicates Z: 21 21.262 1.917 0.535 0.616 1.000 0.550 CA 1.447 26 residues pruned to eliminate duplicates Z: 9 9.542 1.913 0.666 0.852 0.750 0.750 CA 1.044 9 residues pruned to eliminate duplicates Z: 8 7.684 1.852 0.248 0.778 0.714 0.714 CB 1.376 8 residues pruned to eliminate duplicates Z: 27 33.980 2.121 0.867 0.701 0.962 0.692 CA 1.457 25 residues pruned to eliminate duplicates Z: 12 21.106 2.073 0.715 0.890 1.000 0.818 CA 1.288 12 residues pruned to eliminate duplicates Z: 6 10.466 1.950 0.311 0.861 1.000 0.800 CA 1.345 6 residues pruned to eliminate duplicates Z: 11 12.510 1.977 0.454 0.870 0.800 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 21.193 2.057 0.763 0.891 0.900 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 13 15.036 1.817 0.580 0.720 0.917 0.500 CA 1.352 13 residues pruned to eliminate duplicates Z: 40 20.997 1.916 0.632 0.441 0.897 0.615 CB 1.273 42 residues pruned to eliminate duplicates Z: 7 7.062 1.801 0.316 0.839 0.833 0.667 N 1.090 7 residues pruned to eliminate duplicates Z: 43 26.524 2.090 0.805 0.450 0.881 0.571 CB 1.297 39 residues pruned to eliminate duplicates Z: 17 28.873 2.091 0.840 0.858 1.000 0.812 CA 1.381 18 residues pruned to eliminate duplicates Z: 32 24.823 1.939 0.820 0.629 0.806 0.548 CB 1.387 35 residues pruned to eliminate duplicates Z: 9 11.146 1.970 0.505 0.876 0.750 0.375 CA 1.288 9 residues pruned to eliminate duplicates Z: 58 35.112 1.981 0.813 0.529 0.877 0.561 CB 1.436 58 residues pruned to eliminate duplicates Z: 11 20.931 2.092 0.693 0.826 1.000 0.600 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 18.873 2.020 1.154 0.712 1.000 0.875 CA 1.265 13 residues pruned to eliminate duplicates Z: 7 6.613 1.768 0.328 0.792 0.833 0.833 CA 1.068 7 residues pruned to eliminate duplicates Z: 12 22.567 2.030 0.717 0.923 1.000 0.818 CB 1.372 12 residues pruned to eliminate duplicates Z: 17 16.230 1.884 0.771 0.646 0.812 0.438 CB 1.306 17 residues pruned to eliminate duplicates Z: 6 10.202 1.923 0.851 0.663 0.800 0.800 N 1.377 Z: 8 3.974 1.723 -0.003 0.539 0.714 0.714 CB 1.179 Z: 11 14.748 1.714 0.891 0.867 1.000 0.900 CA 1.053 11 residues pruned to eliminate duplicates Z: 21 15.877 1.828 0.893 0.439 0.800 0.600 CB 1.366 15 residues pruned to eliminate duplicates Z: 33 26.886 2.107 0.663 0.622 0.875 0.594 CA 1.382 33 residues pruned to eliminate duplicates Z: 8 5.263 1.561 0.324 0.487 0.857 0.857 CB 1.138 8 residues pruned to eliminate duplicates Z: 10 11.656 1.809 0.480 0.877 0.889 0.556 CA 1.185 10 residues pruned to eliminate duplicates Z: 8 11.833 1.793 0.545 0.669 1.000 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 15 14.372 2.150 0.761 0.380 0.929 0.714 CB 1.241 15 residues pruned to eliminate duplicates Z: 8 14.640 1.893 0.694 0.771 0.857 0.714 CB 1.584 8 residues pruned to eliminate duplicates Z: 15 24.310 2.165 0.580 0.915 1.000 0.929 CA 1.342 15 residues pruned to eliminate duplicates Z: 16 10.309 1.813 0.631 0.360 0.867 0.467 CA 1.207 16 residues pruned to eliminate duplicates Z: 26 18.716 1.864 0.578 0.552 0.920 0.600 CA 1.314 26 residues pruned to eliminate duplicates Z: 42 40.389 2.108 0.770 0.760 0.927 0.707 CA 1.447 42 residues pruned to eliminate duplicates Z: 15 15.938 1.916 0.898 0.539 0.929 0.643 CB 1.215 15 residues pruned to eliminate duplicates Z: 12 20.540 1.995 0.636 0.889 1.000 0.636 CA 1.367 12 residues pruned to eliminate duplicates Z: 7 5.175 1.915 0.023 0.771 0.667 0.333 CA 1.273 7 residues pruned to eliminate duplicates Z: 35 29.466 1.949 0.843 0.698 0.912 0.735 CB 1.287 18 residues pruned to eliminate duplicates Z: 10 15.162 1.851 0.807 0.860 0.889 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 28 24.371 2.025 0.655 0.529 0.963 0.556 CA 1.413 28 residues pruned to eliminate duplicates Z: 9 12.299 1.899 0.522 0.882 0.875 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 12 15.214 1.999 0.495 0.765 0.818 0.545 CA 1.482 12 residues pruned to eliminate duplicates Z: 8 11.196 1.831 1.070 0.545 0.857 0.571 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 14.477 1.995 0.540 0.677 1.000 0.750 CB 1.415 9 residues pruned to eliminate duplicates Z: 6 6.786 1.840 0.080 0.601 1.000 0.400 CB 1.387 Z: 27 22.248 1.927 0.666 0.596 0.923 0.654 CB 1.343 27 residues pruned to eliminate duplicates Z: 8 18.001 2.029 0.763 0.883 1.000 0.571 CA 1.375 8 residues pruned to eliminate duplicates Z: 10 15.842 2.088 0.318 0.841 1.000 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 8 11.271 1.856 0.479 0.719 0.857 0.714 CA 1.485 7 residues pruned to eliminate duplicates Z: 15 13.136 1.989 0.684 0.468 0.857 0.714 CB 1.263 15 residues pruned to eliminate duplicates Z: 10 16.226 1.741 0.901 0.882 1.000 1.000 CB 1.183 10 residues pruned to eliminate duplicates Z: 9 3.872 1.614 0.133 0.473 0.750 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 12 20.135 2.020 0.586 0.896 1.000 0.273 CB 1.358 12 residues pruned to eliminate duplicates Z: 10 7.289 1.746 0.184 0.580 0.778 0.556 CA 1.400 13 residues pruned to eliminate duplicates Z: 6 2.791 1.553 0.023 0.674 0.800 0.800 CB 0.837 Z: 15 24.337 2.131 0.674 0.918 1.000 0.857 CB 1.285 15 residues pruned to eliminate duplicates Z: 19 34.703 2.121 1.162 0.888 0.889 0.611 CA 1.446 19 residues pruned to eliminate duplicates Z: 21 19.135 1.925 0.594 0.589 0.900 0.600 CB 1.423 21 residues pruned to eliminate duplicates Z: 18 13.876 1.725 0.632 0.458 0.941 0.647 CA 1.326 17 residues pruned to eliminate duplicates Z: 21 10.723 1.748 0.560 0.345 0.850 0.400 CB 1.225 21 residues pruned to eliminate duplicates Z: 8 5.433 1.924 0.424 0.304 0.714 0.429 CA 1.306 8 residues pruned to eliminate duplicates Z: 8 9.613 1.818 0.842 0.599 1.000 0.714 CB 0.987 Z: 12 15.447 1.898 0.761 0.591 0.909 0.636 CA 1.405 12 residues pruned to eliminate duplicates Z: 8 11.415 1.820 0.689 0.685 0.857 0.429 CA 1.382 8 residues pruned to eliminate duplicates Z: 7 5.884 1.702 0.165 0.593 0.833 0.667 N 1.330 6 residues pruned to eliminate duplicates Z: 9 7.211 1.789 0.369 0.418 0.750 0.625 O 1.511 Z: 10 4.025 1.965 0.030 0.216 0.778 0.556 CB 1.190 8 residues pruned to eliminate duplicates Z: 28 17.059 1.947 0.548 0.426 0.815 0.444 CB 1.444 28 residues pruned to eliminate duplicates Z: 12 22.138 2.077 0.718 0.915 1.000 0.818 CA 1.322 12 residues pruned to eliminate duplicates Z: 18 37.038 2.183 1.100 0.931 1.000 0.706 CA 1.369 18 residues pruned to eliminate duplicates Z: 21 14.791 1.944 0.432 0.578 0.850 0.550 CA 1.297 21 residues pruned to eliminate duplicates Z: 10 10.423 1.676 0.679 0.863 1.000 0.889 CA 0.906 10 residues pruned to eliminate duplicates Z: 20 33.813 2.028 0.957 0.895 1.000 0.737 CA 1.402 20 residues pruned to eliminate duplicates Z: 22 16.132 1.860 0.523 0.486 0.905 0.571 CA 1.393 22 residues pruned to eliminate duplicates Z: 7 2.118 1.441 0.357 0.280 0.833 0.500 N 0.680 Z: 57 42.598 2.068 0.753 0.649 0.964 0.607 CA 1.417 57 residues pruned to eliminate duplicates Z: 13 8.248 1.711 0.273 0.793 0.833 0.500 CA 1.015 13 residues pruned to eliminate duplicates Z: 26 23.586 1.995 0.679 0.570 0.880 0.480 CB 1.496 26 residues pruned to eliminate duplicates Z: 16 8.706 1.743 0.478 0.454 0.733 0.400 CB 1.248 16 residues pruned to eliminate duplicates Z: 29 15.481 1.722 0.487 0.557 0.857 0.643 CB 1.262 29 residues pruned to eliminate duplicates Z: 6 5.052 1.847 -0.304 0.683 1.000 0.800 N 1.486 6 residues pruned to eliminate duplicates Z: 52 29.622 1.922 0.703 0.542 0.902 0.471 CB 1.348 54 residues pruned to eliminate duplicates Z: 8 4.459 1.511 -0.035 0.522 1.000 0.714 CB 1.132 Z: 40 23.726 2.000 0.507 0.496 1.000 0.513 CB 1.265 40 residues pruned to eliminate duplicates Z: 17 10.547 1.811 0.423 0.403 0.938 0.500 CA 1.209 17 residues pruned to eliminate duplicates Z: 18 41.718 2.166 1.247 0.942 1.000 0.882 CA 1.442 18 residues pruned to eliminate duplicates Z: 8 8.674 1.838 0.242 0.687 1.000 0.571 CA 1.210 8 residues pruned to eliminate duplicates Z: 16 12.137 1.820 0.610 0.460 0.933 0.533 CB 1.194 16 residues pruned to eliminate duplicates Z: 10 3.255 1.654 0.017 0.444 0.778 0.444 CB 0.878 Z: 11 18.685 2.071 0.504 0.867 1.000 0.600 CB 1.388 11 residues pruned to eliminate duplicates Z: 11 17.079 2.027 0.578 0.892 1.000 0.900 CA 1.213 11 residues pruned to eliminate duplicates Z: 16 30.413 2.061 0.948 0.848 1.000 0.667 CA 1.451 16 residues pruned to eliminate duplicates Z: 9 4.339 1.498 0.194 0.519 0.750 0.625 CB 1.123 Z: 23 16.816 1.791 0.498 0.631 0.909 0.636 CB 1.300 23 residues pruned to eliminate duplicates Z: 8 3.972 1.780 -0.229 0.505 0.857 0.571 CB 1.270 9 residues pruned to eliminate duplicates Z: 18 29.099 1.976 0.996 0.923 1.000 0.706 CB 1.258 18 residues pruned to eliminate duplicates Z: 6 4.287 1.565 0.024 0.836 1.000 1.000 N 0.896 6 residues pruned to eliminate duplicates Z: 7 3.596 1.631 0.518 0.773 0.667 0.500 CB 0.699 7 residues pruned to eliminate duplicates Z: 11 16.405 2.003 0.790 0.929 0.900 0.200 CB 1.125 11 residues pruned to eliminate duplicates Z: 26 21.118 1.870 0.695 0.663 0.920 0.800 CA 1.245 26 residues pruned to eliminate duplicates Z: 6 2.444 1.445 0.136 0.606 0.800 0.600 CB 0.753 6 residues pruned to eliminate duplicates Z: 13 11.241 1.773 0.782 0.560 0.917 0.833 CB 1.056 13 residues pruned to eliminate duplicates Z: 44 25.259 1.997 0.502 0.472 0.907 0.581 CA 1.457 44 residues pruned to eliminate duplicates Z: 42 44.253 2.172 0.815 0.784 0.927 0.756 CA 1.473 42 residues pruned to eliminate duplicates Z: 22 18.793 1.907 0.584 0.602 0.905 0.619 CA 1.362 22 residues pruned to eliminate duplicates Z: 23 16.891 1.844 0.531 0.592 0.818 0.545 CA 1.427 23 residues pruned to eliminate duplicates Z: 61 36.105 2.057 0.664 0.519 0.933 0.633 CB 1.432 61 residues pruned to eliminate duplicates Z: 9 11.151 1.867 0.564 0.863 1.000 1.000 CA 0.991 9 residues pruned to eliminate duplicates Z: 32 25.780 1.968 0.776 0.734 0.935 0.677 CB 1.148 32 residues pruned to eliminate duplicates Z: 12 10.992 1.895 0.500 0.399 0.909 0.545 CB 1.427 12 residues pruned to eliminate duplicates Z: 9 5.730 1.653 0.281 0.503 0.875 0.500 CB 1.089 8 residues pruned to eliminate duplicates Z: 7 8.021 1.859 0.512 0.679 1.000 0.667 CA 0.987 7 residues pruned to eliminate duplicates Z: 7 8.952 1.755 0.430 0.627 1.000 0.667 CA 1.292 7 residues pruned to eliminate duplicates Z: 6 5.520 1.450 1.189 0.492 1.000 0.600 CA 0.784 6 residues pruned to eliminate duplicates Z: 6 12.874 1.904 0.736 0.777 1.000 0.800 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 3.947 1.725 0.374 0.279 0.800 0.800 CA 1.196 6 residues pruned to eliminate duplicates Z: 10 10.024 1.796 0.648 0.852 0.889 0.778 CA 0.939 10 residues pruned to eliminate duplicates Z: 17 10.532 1.774 0.470 0.438 0.812 0.375 CB 1.324 17 residues pruned to eliminate duplicates Z: 19 12.224 1.900 0.587 0.379 0.889 0.444 CB 1.224 19 residues pruned to eliminate duplicates Z: 33 20.442 1.917 0.529 0.517 0.844 0.531 CB 1.437 33 residues pruned to eliminate duplicates Z: 7 8.184 1.926 0.469 0.768 1.000 0.833 CB 0.931 Z: 65 45.489 2.060 0.815 0.677 0.891 0.609 CB 1.451 66 residues pruned to eliminate duplicates Z: 6 5.354 1.806 0.272 0.167 1.000 0.600 CA 1.563 6 residues pruned to eliminate duplicates Z: 14 6.133 1.653 0.316 0.423 0.769 0.538 CA 1.101 14 residues pruned to eliminate duplicates Z: 54 28.870 1.912 0.749 0.489 0.906 0.604 CA 1.324 126 residues pruned to eliminate duplicates Z: 34 22.725 1.943 0.685 0.511 0.879 0.455 CB 1.360 34 residues pruned to eliminate duplicates Z: 20 7.489 1.672 0.297 0.322 0.842 0.263 CB 1.145 20 residues pruned to eliminate duplicates Z: 20 31.401 2.134 0.916 0.861 0.947 0.579 CA 1.366 20 residues pruned to eliminate duplicates Z: 57 48.908 2.053 0.820 0.737 0.982 0.661 CB 1.440 57 residues pruned to eliminate duplicates Z: 9 6.387 1.475 0.580 0.326 1.000 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 9 9.850 1.712 0.505 0.642 0.875 0.500 CB 1.352 9 residues pruned to eliminate duplicates Z: 11 6.695 1.822 0.612 0.403 0.800 0.400 CB 0.998 Z: 25 24.100 1.935 0.784 0.584 0.917 0.625 CB 1.435 25 residues pruned to eliminate duplicates Z: 13 18.917 1.883 0.530 0.880 1.000 0.583 CA 1.373 Z: 10 10.523 1.749 0.400 0.723 1.000 0.667 CA 1.171 10 residues pruned to eliminate duplicates Z: 6 8.468 1.671 0.627 0.793 1.000 0.400 CB 1.078 6 residues pruned to eliminate duplicates Z: 13 9.769 1.742 0.467 0.455 0.833 0.500 CA 1.386 24 residues pruned to eliminate duplicates Z: 11 12.676 1.919 0.592 0.639 0.900 0.600 CB 1.280 11 residues pruned to eliminate duplicates Z: 17 11.266 1.796 0.619 0.406 0.812 0.500 CA 1.316 Z: 6 4.901 1.434 0.397 0.734 0.800 0.800 CA 1.108 6 residues pruned to eliminate duplicates Z: 8 11.460 1.609 0.757 0.838 1.000 0.857 CB 1.145 Z: 7 7.366 1.718 0.359 0.803 1.000 0.667 CA 0.989 7 residues pruned to eliminate duplicates Z: 21 18.601 2.054 0.651 0.474 0.900 0.650 CA 1.399 18 residues pruned to eliminate duplicates Z: 8 5.656 1.571 0.390 0.512 1.000 0.429 CA 0.967 8 residues pruned to eliminate duplicates Z: 21 21.301 1.895 0.639 0.638 1.000 0.700 CB 1.348 Z: 7 4.227 1.641 0.662 0.172 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 34 20.459 1.933 0.573 0.478 0.909 0.545 CB 1.318 34 residues pruned to eliminate duplicates Z: 14 9.144 1.721 0.206 0.761 0.846 0.615 CA 1.145 14 residues pruned to eliminate duplicates Z: 34 22.545 2.026 0.702 0.536 0.788 0.545 CB 1.395 34 residues pruned to eliminate duplicates Z: 19 23.564 1.897 1.041 0.529 0.889 0.722 CA 1.568 18 residues pruned to eliminate duplicates Z: 10 15.255 2.189 0.525 0.403 1.000 0.556 CB 1.686 Z: 10 9.779 1.770 0.334 0.414 1.000 0.444 O 1.511 8 residues pruned to eliminate duplicates Z: 35 32.580 1.993 0.835 0.683 0.941 0.647 CA 1.373 35 residues pruned to eliminate duplicates Z: 26 40.504 2.122 0.966 0.797 1.000 0.720 CA 1.497 26 residues pruned to eliminate duplicates Z: 13 15.742 1.841 0.589 0.810 0.917 0.833 CA 1.294 13 residues pruned to eliminate duplicates Z: 8 3.422 1.541 0.049 0.505 1.000 0.429 CB 0.797 Using tripeptides from previous cycle as seeds Z: 7 4.677 1.569 0.068 0.421 1.000 0.667 CB 1.237 6 residues pruned to eliminate duplicates Z: 11 18.375 1.989 0.887 0.687 1.000 0.700 CA 1.305 12 residues pruned to eliminate duplicates Z: 10 18.926 1.972 0.908 0.777 1.000 0.333 CA 1.313 10 residues pruned to eliminate duplicates Z: 22 20.705 1.895 0.644 0.570 1.000 0.571 CB 1.356 20 residues pruned to eliminate duplicates Z: 10 14.253 1.885 0.890 0.849 0.889 0.556 CA 1.112 10 residues pruned to eliminate duplicates Z: 24 18.516 1.871 0.692 0.454 0.913 0.522 CB 1.400 21 residues pruned to eliminate duplicates Z: 10 14.308 1.822 0.798 0.827 0.889 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 21 17.457 1.883 0.571 0.514 0.900 0.550 CB 1.446 21 residues pruned to eliminate duplicates Z: 35 21.539 2.037 0.585 0.403 0.853 0.588 CB 1.486 35 residues pruned to eliminate duplicates Z: 10 16.890 1.991 0.811 0.698 1.000 0.667 CA 1.303 10 residues pruned to eliminate duplicates Z: 35 24.755 2.049 0.604 0.473 0.912 0.559 CB 1.457 35 residues pruned to eliminate duplicates Z: 6 7.402 1.729 0.610 0.392 1.000 0.600 CA 1.332 6 residues pruned to eliminate duplicates Z: 16 12.420 2.080 0.696 0.342 0.800 0.533 CB 1.349 16 residues pruned to eliminate duplicates Z: 6 3.577 1.505 0.077 0.377 1.000 1.000 CB 1.125 6 residues pruned to eliminate duplicates Z: 27 22.212 2.138 0.585 0.487 0.885 0.538 CB 1.473 29 residues pruned to eliminate duplicates Z: 7 4.493 1.454 0.745 0.394 0.833 0.833 CA 0.971 7 residues pruned to eliminate duplicates Z: 28 22.011 2.129 0.775 0.446 0.852 0.556 CB 1.391 28 residues pruned to eliminate duplicates Z: 24 23.484 2.236 0.726 0.475 0.870 0.522 CB 1.497 24 residues pruned to eliminate duplicates Z: 14 15.980 2.085 0.441 0.621 0.923 0.462 CA 1.426 14 residues pruned to eliminate duplicates Z: 30 25.955 2.098 0.664 0.548 0.897 0.552 CB 1.470 43 residues pruned to eliminate duplicates Z: 12 20.604 2.045 0.747 0.887 0.909 0.636 CA 1.379 12 residues pruned to eliminate duplicates Z: 22 21.427 2.072 0.879 0.458 0.905 0.476 CB 1.385 22 residues pruned to eliminate duplicates Z: 45 25.178 2.053 0.668 0.464 0.909 0.591 CB 1.265 45 residues pruned to eliminate duplicates Z: 12 15.652 1.894 0.692 0.774 0.909 0.636 CA 1.271 12 residues pruned to eliminate duplicates Z: 21 22.931 2.119 0.694 0.547 1.000 0.650 CA 1.364 21 residues pruned to eliminate duplicates Z: 51 32.243 2.060 0.602 0.506 0.940 0.580 CB 1.460 51 residues pruned to eliminate duplicates Z: 40 30.808 2.127 0.703 0.502 0.949 0.590 CB 1.433 40 residues pruned to eliminate duplicates Z: 29 20.735 2.049 0.583 0.473 0.893 0.536 CB 1.391 29 residues pruned to eliminate duplicates Z: 36 23.977 1.950 0.779 0.450 0.914 0.514 CB 1.344 36 residues pruned to eliminate duplicates Z: 13 21.274 2.132 0.850 0.688 1.000 0.667 CB 1.311 13 residues pruned to eliminate duplicates Z: 7 8.449 2.077 1.325 0.248 0.833 0.500 CA 1.146 7 residues pruned to eliminate duplicates Z: 31 22.460 2.014 0.649 0.512 0.933 0.600 CB 1.307 31 residues pruned to eliminate duplicates Z: 6 2.914 1.497 0.819 0.306 0.800 0.400 CA 0.742 6 residues pruned to eliminate duplicates Z: 44 28.907 2.096 0.655 0.500 0.953 0.581 CB 1.332 44 residues pruned to eliminate duplicates Z: 9 8.137 1.906 0.651 0.483 0.625 0.250 CA 1.488 9 residues pruned to eliminate duplicates Z: 61 35.491 2.088 0.720 0.488 0.900 0.567 CB 1.436 61 residues pruned to eliminate duplicates Z: 7 8.331 1.722 0.731 0.773 0.833 0.167 CA 1.075 7 residues pruned to eliminate duplicates Z: 39 28.917 2.144 0.683 0.487 0.947 0.579 CB 1.390 39 residues pruned to eliminate duplicates Z: 29 28.714 2.072 0.869 0.578 0.929 0.607 CA 1.400 29 residues pruned to eliminate duplicates Z: 29 28.025 2.085 0.700 0.556 0.964 0.679 CB 1.468 29 residues pruned to eliminate duplicates Z: 31 27.357 2.070 0.645 0.545 0.967 0.633 CB 1.452 31 residues pruned to eliminate duplicates Z: 11 11.145 1.879 0.842 0.512 0.900 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 32 28.950 2.051 0.887 0.521 0.968 0.548 CB 1.360 31 residues pruned to eliminate duplicates Z: 6 4.839 1.435 0.908 0.393 1.000 0.400 CA 0.885 Z: 6 3.476 1.428 0.780 0.289 1.000 0.600 CA 0.775 6 residues pruned to eliminate duplicates Z: 20 18.719 2.055 0.579 0.494 0.895 0.421 CB 1.488 26 residues pruned to eliminate duplicates Z: 14 13.495 1.876 0.693 0.519 1.000 0.692 CA 1.157 14 residues pruned to eliminate duplicates Z: 39 29.208 1.997 0.598 0.620 0.947 0.579 CB 1.400 39 residues pruned to eliminate duplicates Z: 49 32.017 2.031 0.628 0.576 0.875 0.583 CB 1.485 49 residues pruned to eliminate duplicates Z: 27 20.875 2.003 0.602 0.585 0.846 0.423 CB 1.390 27 residues pruned to eliminate duplicates Z: 39 29.084 2.052 0.685 0.608 0.868 0.500 CB 1.418 39 residues pruned to eliminate duplicates Z: 40 33.721 2.028 0.782 0.630 0.897 0.538 CB 1.473 40 residues pruned to eliminate duplicates Z: 38 32.078 2.079 0.634 0.626 0.946 0.514 CB 1.458 38 residues pruned to eliminate duplicates Z: 23 17.843 2.017 0.631 0.374 0.909 0.409 CB 1.455 23 residues pruned to eliminate duplicates Z: 22 17.671 1.986 0.546 0.434 0.857 0.333 CA 1.568 22 residues pruned to eliminate duplicates Z: 24 15.131 1.940 0.575 0.532 0.739 0.478 CB 1.354 24 residues pruned to eliminate duplicates Z: 20 23.690 2.052 0.717 0.582 1.000 0.579 CB 1.426 20 residues pruned to eliminate duplicates Z: 28 18.739 1.959 0.540 0.414 0.926 0.444 CA 1.412 28 residues pruned to eliminate duplicates Z: 38 22.756 1.917 0.528 0.435 0.973 0.459 CB 1.404 99 residues pruned to eliminate duplicates Z: 21 12.661 1.984 0.241 0.321 0.900 0.400 CB 1.556 21 residues pruned to eliminate duplicates Z: 35 23.990 2.042 0.560 0.560 0.882 0.500 CB 1.380 35 residues pruned to eliminate duplicates Z: 34 26.559 2.006 0.678 0.555 0.909 0.606 CB 1.432 34 residues pruned to eliminate duplicates Z: 21 16.979 2.065 0.583 0.445 0.900 0.450 CA 1.366 21 residues pruned to eliminate duplicates Z: 26 25.945 2.082 0.687 0.624 0.920 0.680 CA 1.428 26 residues pruned to eliminate duplicates Z: 59 36.003 2.013 0.668 0.549 0.931 0.552 CB 1.441 59 residues pruned to eliminate duplicates Z: 53 32.972 2.044 0.682 0.537 0.885 0.538 CB 1.449 53 residues pruned to eliminate duplicates Z: 24 23.603 2.093 0.632 0.609 0.913 0.609 CA 1.422 24 residues pruned to eliminate duplicates Z: 50 29.274 2.018 0.544 0.545 0.918 0.571 CB 1.399 50 residues pruned to eliminate duplicates Z: 40 32.738 2.060 0.690 0.596 0.923 0.667 CB 1.488 40 residues pruned to eliminate duplicates Z: 36 24.160 2.017 0.589 0.561 0.886 0.629 CA 1.355 36 residues pruned to eliminate duplicates Z: 35 27.451 1.997 0.693 0.588 0.941 0.647 CB 1.360 35 residues pruned to eliminate duplicates Z: 62 30.819 1.955 0.575 0.525 0.885 0.639 CB 1.413 62 residues pruned to eliminate duplicates Z: 13 19.020 2.102 0.663 0.595 1.000 0.917 CB 1.435 13 residues pruned to eliminate duplicates Z: 47 37.277 2.040 0.672 0.599 1.000 0.609 CB 1.466 47 residues pruned to eliminate duplicates Z: 26 23.850 2.044 0.779 0.585 0.880 0.640 CB 1.374 26 residues pruned to eliminate duplicates Z: 49 29.311 2.024 0.614 0.489 0.875 0.500 CA 1.496 49 residues pruned to eliminate duplicates Z: 37 28.892 1.979 0.728 0.612 0.944 0.583 CB 1.341 37 residues pruned to eliminate duplicates Z: 49 33.602 1.979 0.744 0.552 0.958 0.604 CB 1.393 49 residues pruned to eliminate duplicates Z: 18 19.254 1.884 0.770 0.604 0.882 0.471 CB 1.438 18 residues pruned to eliminate duplicates Z: 35 26.582 1.946 0.786 0.562 0.941 0.529 CB 1.313 35 residues pruned to eliminate duplicates Z: 24 18.395 1.869 0.683 0.580 0.913 0.435 CB 1.237 24 residues pruned to eliminate duplicates Z: 13 11.916 2.040 0.772 0.600 0.833 0.417 CB 1.038 13 residues pruned to eliminate duplicates Z: 35 26.408 2.043 0.816 0.501 0.941 0.471 CB 1.296 35 residues pruned to eliminate duplicates Z: 47 29.888 2.023 0.812 0.514 0.870 0.587 CB 1.364 47 residues pruned to eliminate duplicates Z: 32 27.248 1.978 1.015 0.516 0.839 0.613 CB 1.442 32 residues pruned to eliminate duplicates Z: 6 3.839 1.644 0.536 0.310 1.000 0.600 CA 0.839 6 residues pruned to eliminate duplicates Z: 48 36.840 2.074 0.738 0.556 0.936 0.574 CB 1.507 48 residues pruned to eliminate duplicates Z: 28 22.392 1.984 0.805 0.478 0.926 0.519 CB 1.329 28 residues pruned to eliminate duplicates Z: 24 24.542 2.016 0.828 0.518 0.957 0.652 CB 1.427 24 residues pruned to eliminate duplicates Z: 58 34.667 1.967 0.731 0.511 0.947 0.579 CB 1.408 58 residues pruned to eliminate duplicates Z: 52 31.179 2.021 0.681 0.519 0.863 0.471 CB 1.462 52 residues pruned to eliminate duplicates Z: 12 16.657 2.050 0.768 0.512 0.909 0.636 CA 1.506 12 residues pruned to eliminate duplicates Z: 53 31.313 2.009 0.702 0.563 0.885 0.538 CB 1.351 53 residues pruned to eliminate duplicates Z: 12 13.045 1.962 0.719 0.458 0.818 0.545 CA 1.488 12 residues pruned to eliminate duplicates Z: 38 30.362 2.033 0.714 0.596 0.892 0.622 CB 1.465 52 residues pruned to eliminate duplicates Z: 9 5.597 1.624 0.458 0.527 0.875 0.750 CA 0.930 9 residues pruned to eliminate duplicates Z: 34 27.187 1.932 0.815 0.665 0.939 0.636 CB 1.233 34 residues pruned to eliminate duplicates Z: 63 46.359 2.085 0.777 0.678 0.935 0.548 CB 1.442 63 residues pruned to eliminate duplicates Z: 54 46.157 2.098 0.838 0.732 0.925 0.679 CB 1.444 54 residues pruned to eliminate duplicates Z: 19 9.425 1.810 0.493 0.466 0.833 0.611 CB 1.022 19 residues pruned to eliminate duplicates Z: 63 43.722 2.070 0.751 0.725 0.919 0.710 CB 1.360 63 residues pruned to eliminate duplicates Z: 53 45.895 2.109 0.848 0.727 0.904 0.712 CB 1.472 53 residues pruned to eliminate duplicates Z: 53 48.780 2.101 0.888 0.744 0.942 0.635 CB 1.455 53 residues pruned to eliminate duplicates Z: 55 43.969 2.067 0.716 0.714 0.944 0.667 CB 1.471 55 residues pruned to eliminate duplicates Z: 31 26.291 1.967 0.636 0.716 0.967 0.667 CB 1.270 31 residues pruned to eliminate duplicates Z: 19 28.061 1.996 0.951 0.785 0.889 0.444 CB 1.487 19 residues pruned to eliminate duplicates Z: 41 42.257 2.156 0.916 0.790 0.850 0.600 CA 1.475 41 residues pruned to eliminate duplicates Z: 55 44.672 2.070 0.764 0.714 0.963 0.704 CB 1.424 55 residues pruned to eliminate duplicates Z: 50 42.131 2.128 0.826 0.727 0.857 0.673 CA 1.473 50 residues pruned to eliminate duplicates Z: 53 37.644 2.020 0.768 0.690 0.904 0.712 CB 1.359 53 residues pruned to eliminate duplicates Z: 49 40.651 2.114 0.761 0.750 0.875 0.646 CA 1.441 49 residues pruned to eliminate duplicates Z: 19 29.040 2.046 0.878 0.792 0.944 0.667 CA 1.459 19 residues pruned to eliminate duplicates Z: 67 43.397 2.047 0.710 0.699 0.924 0.712 CB 1.377 67 residues pruned to eliminate duplicates Z: 40 43.886 2.133 0.826 0.801 0.949 0.718 CA 1.462 40 residues pruned to eliminate duplicates Z: 16 34.903 2.203 0.998 0.871 1.000 0.867 CB 1.494 16 residues pruned to eliminate duplicates Z: 16 30.298 2.174 0.716 0.909 1.000 0.733 CA 1.488 16 residues pruned to eliminate duplicates Z: 39 47.506 2.198 0.808 0.825 0.947 0.711 CA 1.545 39 residues pruned to eliminate duplicates Z: 39 38.647 2.191 0.713 0.803 0.868 0.763 CA 1.477 39 residues pruned to eliminate duplicates Z: 65 46.790 2.074 0.780 0.704 0.922 0.656 CB 1.427 65 residues pruned to eliminate duplicates Z: 54 51.501 2.090 0.967 0.754 0.962 0.792 CB 1.426 54 residues pruned to eliminate duplicates Z: 60 42.920 2.016 0.738 0.695 0.966 0.695 CB 1.381 60 residues pruned to eliminate duplicates Z: 41 46.455 2.170 0.835 0.796 0.975 0.825 CA 1.460 41 residues pruned to eliminate duplicates Z: 63 46.306 2.080 0.761 0.703 0.919 0.726 CB 1.452 63 residues pruned to eliminate duplicates Z: 55 46.349 2.076 0.849 0.711 0.963 0.741 CA 1.409 55 residues pruned to eliminate duplicates Z: 48 44.518 2.168 0.728 0.753 0.915 0.596 CB 1.511 48 residues pruned to eliminate duplicates Z: 26 32.697 2.129 0.760 0.727 0.960 0.760 CA 1.481 26 residues pruned to eliminate duplicates Z: 55 45.606 2.084 0.782 0.727 0.944 0.722 CA 1.442 55 residues pruned to eliminate duplicates Z: 28 32.296 2.166 0.717 0.690 0.926 0.407 CB 1.517 28 residues pruned to eliminate duplicates Z: 25 32.749 2.199 0.762 0.715 0.958 0.708 CA 1.482 25 residues pruned to eliminate duplicates Z: 25 42.436 2.200 0.995 0.754 1.000 0.708 CA 1.574 25 residues pruned to eliminate duplicates Z: 37 32.901 2.088 0.792 0.652 0.861 0.583 CB 1.477 37 residues pruned to eliminate duplicates Z: 49 50.953 2.173 0.772 0.761 0.979 0.708 CA 1.546 49 residues pruned to eliminate duplicates Z: 62 46.706 2.014 0.879 0.670 0.934 0.738 CB 1.445 62 residues pruned to eliminate duplicates Z: 27 34.338 2.119 1.012 0.689 0.885 0.462 CA 1.502 27 residues pruned to eliminate duplicates Z: 63 46.696 2.073 0.861 0.701 0.919 0.581 CB 1.392 63 residues pruned to eliminate duplicates Z: 30 34.837 2.095 0.927 0.684 0.897 0.586 CB 1.510 30 residues pruned to eliminate duplicates Z: 57 45.738 2.063 0.853 0.711 0.929 0.679 CB 1.422 57 residues pruned to eliminate duplicates Z: 36 35.673 2.067 0.912 0.633 0.914 0.514 CB 1.474 36 residues pruned to eliminate duplicates Z: 36 37.019 2.124 0.783 0.672 0.914 0.543 CB 1.542 36 residues pruned to eliminate duplicates Z: 21 38.719 2.195 1.055 0.853 1.000 0.800 CA 1.418 21 residues pruned to eliminate duplicates Z: 40 49.420 2.171 0.996 0.790 0.974 0.667 CA 1.452 40 residues pruned to eliminate duplicates Z: 49 49.915 2.142 0.867 0.727 0.958 0.729 CA 1.531 49 residues pruned to eliminate duplicates Z: 34 23.647 2.029 0.685 0.535 0.818 0.455 CB 1.422 34 residues pruned to eliminate duplicates Z: 9 7.223 1.965 0.392 0.557 0.625 0.375 CB 1.412 9 residues pruned to eliminate duplicates Z: 68 47.817 2.018 0.865 0.691 0.955 0.582 CB 1.365 68 residues pruned to eliminate duplicates Z: 10 9.339 1.959 0.445 0.627 0.667 0.444 CB 1.463 10 residues pruned to eliminate duplicates Z: 8 15.373 1.908 0.719 0.769 0.857 0.571 CB 1.628 8 residues pruned to eliminate duplicates Z: 8 12.346 1.867 0.558 0.715 0.857 0.429 CA 1.539 8 residues pruned to eliminate duplicates Z: 8 15.026 1.885 0.788 0.756 0.857 0.714 CB 1.565 8 residues pruned to eliminate duplicates Z: 9 15.313 1.786 0.626 0.783 1.000 0.500 CA 1.453 8 residues pruned to eliminate duplicates Z: 6 2.568 1.524 -0.033 0.453 0.800 0.400 CB 1.022 4 residues pruned to eliminate duplicates Z: 6 2.154 1.544 0.354 0.199 0.800 0.800 CA 0.824 6 residues pruned to eliminate duplicates Z: 14 17.548 1.993 0.837 0.518 0.923 0.538 CA 1.415 15 residues pruned to eliminate duplicates Z: 7 7.890 1.639 1.651 0.447 0.833 0.333 CA 0.940 7 residues pruned to eliminate duplicates Z: 15 15.049 1.961 0.906 0.401 0.857 0.429 CB 1.393 15 residues pruned to eliminate duplicates Z: 6 5.571 1.408 0.838 0.460 1.000 0.600 O 1.003 6 residues pruned to eliminate duplicates Z: 13 17.502 2.112 0.873 0.409 0.917 0.500 CA 1.532 13 residues pruned to eliminate duplicates Z: 17 20.254 1.916 0.802 0.682 0.938 0.625 CA 1.324 17 residues pruned to eliminate duplicates Z: 32 20.372 1.968 0.685 0.457 0.839 0.484 CB 1.375 32 residues pruned to eliminate duplicates Z: 18 22.088 2.016 0.822 0.644 0.882 0.706 CA 1.444 18 residues pruned to eliminate duplicates Z: 33 26.413 2.039 0.592 0.612 0.906 0.594 CA 1.427 33 residues pruned to eliminate duplicates Z: 35 25.110 2.003 0.538 0.642 0.882 0.618 CA 1.388 35 residues pruned to eliminate duplicates Z: 17 20.484 2.067 0.701 0.634 0.938 0.562 CA 1.369 17 residues pruned to eliminate duplicates Z: 35 25.581 2.010 0.672 0.658 0.824 0.559 CA 1.369 35 residues pruned to eliminate duplicates Z: 27 23.542 2.048 0.704 0.515 0.885 0.577 CA 1.473 27 residues pruned to eliminate duplicates Z: 19 20.212 1.965 0.699 0.647 0.889 0.611 CA 1.400 19 residues pruned to eliminate duplicates Z: 51 26.088 1.942 0.604 0.508 0.880 0.520 CA 1.336 51 residues pruned to eliminate duplicates Z: 18 24.221 2.075 0.791 0.679 0.941 0.706 CB 1.424 18 residues pruned to eliminate duplicates Z: 34 24.885 2.002 0.593 0.593 0.879 0.424 CB 1.415 34 residues pruned to eliminate duplicates Z: 19 21.042 2.070 0.636 0.612 0.889 0.389 CB 1.482 19 residues pruned to eliminate duplicates Z: 35 27.483 1.986 0.576 0.649 0.941 0.353 CB 1.393 35 residues pruned to eliminate duplicates Z: 29 18.757 2.051 0.781 0.476 0.750 0.607 CB 1.326 29 residues pruned to eliminate duplicates Z: 31 22.936 1.985 0.583 0.584 0.833 0.533 CB 1.475 31 residues pruned to eliminate duplicates Z: 20 17.931 2.015 0.520 0.551 0.895 0.579 CA 1.428 20 residues pruned to eliminate duplicates Z: 23 15.558 1.931 0.501 0.580 0.773 0.500 CB 1.372 23 residues pruned to eliminate duplicates Z: 32 31.640 2.057 0.784 0.626 0.935 0.613 CA 1.471 32 residues pruned to eliminate duplicates Z: 23 19.340 1.912 0.714 0.562 0.864 0.545 CB 1.371 23 residues pruned to eliminate duplicates Z: 33 27.872 2.056 0.704 0.621 0.844 0.625 CA 1.486 33 residues pruned to eliminate duplicates Z: 31 18.636 1.952 0.492 0.504 0.867 0.633 CB 1.343 31 residues pruned to eliminate duplicates Z: 23 24.352 1.962 0.759 0.568 0.955 0.636 CA 1.475 23 residues pruned to eliminate duplicates Z: 21 18.730 1.979 0.607 0.616 0.850 0.650 CB 1.389 21 residues pruned to eliminate duplicates Z: 46 32.450 2.067 0.825 0.518 0.867 0.556 CA 1.453 46 residues pruned to eliminate duplicates Z: 23 20.459 1.907 0.777 0.545 0.909 0.500 CA 1.356 23 residues pruned to eliminate duplicates Z: 31 24.845 1.934 0.717 0.548 0.900 0.633 CB 1.447 31 residues pruned to eliminate duplicates Z: 25 20.383 1.884 0.814 0.495 0.875 0.458 CB 1.398 25 residues pruned to eliminate duplicates Z: 44 25.767 2.013 0.730 0.511 0.814 0.605 CB 1.372 44 residues pruned to eliminate duplicates Z: 21 23.808 2.026 0.722 0.540 1.000 0.650 CB 1.467 21 residues pruned to eliminate duplicates Z: 24 20.228 1.879 0.652 0.614 0.957 0.565 CB 1.276 24 residues pruned to eliminate duplicates Z: 20 20.293 2.025 0.695 0.629 0.842 0.579 CA 1.428 20 residues pruned to eliminate duplicates Z: 42 29.551 2.027 0.809 0.481 0.927 0.610 CB 1.384 42 residues pruned to eliminate duplicates Z: 23 18.557 1.910 0.645 0.528 0.864 0.636 CB 1.419 23 residues pruned to eliminate duplicates Z: 39 20.709 1.887 0.670 0.448 0.842 0.553 CB 1.336 39 residues pruned to eliminate duplicates Z: 42 22.219 1.854 0.659 0.427 0.902 0.488 CA 1.349 42 residues pruned to eliminate duplicates Z: 12 9.168 1.706 0.575 0.358 0.909 0.545 N 1.318 12 residues pruned to eliminate duplicates Z: 12 10.988 1.816 0.718 0.401 0.909 0.455 CA 1.297 12 residues pruned to eliminate duplicates Z: 17 11.158 1.800 0.559 0.397 0.875 0.625 CB 1.267 17 residues pruned to eliminate duplicates Z: 15 10.458 1.866 0.504 0.366 0.857 0.500 CB 1.341 15 residues pruned to eliminate duplicates Z: 15 18.428 1.991 0.794 0.471 1.000 0.714 CA 1.420 15 residues pruned to eliminate duplicates Z: 39 21.688 1.894 0.633 0.417 0.895 0.553 CB 1.386 39 residues pruned to eliminate duplicates Z: 17 9.372 1.788 0.446 0.392 0.812 0.438 CB 1.251 17 residues pruned to eliminate duplicates Z: 16 12.415 1.882 0.652 0.420 0.867 0.400 CB 1.293 16 residues pruned to eliminate duplicates Z: 49 24.504 1.930 0.602 0.500 0.896 0.625 CB 1.277 49 residues pruned to eliminate duplicates Z: 17 11.383 1.761 0.480 0.432 0.938 0.562 CB 1.250 17 residues pruned to eliminate duplicates Z: 15 11.294 1.912 0.518 0.370 1.000 0.429 CA 1.195 15 residues pruned to eliminate duplicates Z: 15 14.732 1.944 0.715 0.374 1.000 0.500 CB 1.352 15 residues pruned to eliminate duplicates Z: 17 12.270 1.797 0.736 0.418 0.875 0.438 CB 1.225 17 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 7 E: 180 CC for partial structure against native data = 34.68 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.386, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.448, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.537, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.542, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.547, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1815 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 44 29.499 2.061 0.683 0.504 0.884 0.465 CB 1.462 B: 18 33.612 2.147 0.814 0.871 1.000 0.882 CB 1.526 C: 10 16.947 2.052 0.590 0.911 1.000 0.556 CB 1.227 D: 11 20.608 2.210 0.558 0.912 1.000 0.800 CA 1.341 11 residues pruned to eliminate duplicates E: 20 35.791 2.105 0.926 0.920 1.000 0.842 CA 1.425 F: 8 18.787 2.207 0.730 0.791 1.000 0.714 CA 1.441 G: 16 29.707 2.213 0.601 0.910 1.000 0.933 CA 1.535 16 residues pruned to eliminate duplicates H: 14 14.439 1.936 0.752 0.386 0.923 0.462 CB 1.443 I: 10 16.995 2.225 1.040 0.489 0.778 0.556 CA 1.623 10 residues pruned to eliminate duplicates J: 11 23.011 2.185 0.736 0.909 1.000 1.000 CA 1.361 11 residues pruned to eliminate duplicates K: 18 26.801 2.122 0.726 0.877 0.882 0.647 CB 1.461 18 residues pruned to eliminate duplicates L: 12 24.122 2.142 0.712 0.886 1.000 0.818 CA 1.430 12 residues pruned to eliminate duplicates M: 20 39.620 2.208 1.056 0.891 1.000 0.789 CA 1.439 20 residues pruned to eliminate duplicates N: 8 10.305 1.885 0.498 0.761 0.714 0.571 CB 1.531 O: 12 24.539 2.163 0.658 0.909 1.000 0.818 CA 1.464 12 residues pruned to eliminate duplicates P: 19 37.507 2.200 0.960 0.937 1.000 0.722 CA 1.427 19 residues pruned to eliminate duplicates Q: 17 34.133 2.212 0.746 0.909 1.000 0.875 CB 1.568 17 residues pruned to eliminate duplicates R: 16 25.957 2.151 0.463 0.909 1.000 0.933 CA 1.512 16 residues pruned to eliminate duplicates S: 12 16.370 2.141 0.616 0.498 0.909 0.455 CA 1.571 12 residues pruned to eliminate duplicates T: 11 18.525 1.984 0.683 0.891 0.900 0.600 CB 1.401 10 residues pruned to eliminate duplicates U: 11 17.073 2.154 0.577 0.500 1.000 0.600 CB 1.589 12 residues pruned to eliminate duplicates V: 11 26.265 2.207 0.757 0.901 1.000 0.700 CA 1.528 11 residues pruned to eliminate duplicates W: 26 20.283 2.044 0.504 0.418 0.960 0.520 CA 1.497 8 residues pruned to eliminate duplicates X: 8 8.590 1.894 0.252 0.826 0.714 0.429 CB 1.445 7 residues pruned to eliminate duplicates Y: 24 18.482 1.896 0.611 0.518 0.913 0.522 CB 1.358 13 residues pruned to eliminate duplicates Z: 20 19.212 2.054 0.235 0.882 1.000 0.947 CA 1.258 20 residues pruned to eliminate duplicates Z: 17 33.025 2.133 0.795 0.901 1.000 0.688 CA 1.539 17 residues pruned to eliminate duplicates Z: 16 29.662 2.219 0.818 0.866 0.933 0.733 CA 1.489 16 residues pruned to eliminate duplicates Z: 43 24.020 1.996 0.573 0.453 0.857 0.476 CB 1.445 43 residues pruned to eliminate duplicates Z: 12 16.671 2.035 0.587 0.452 1.000 0.818 CA 1.635 13 residues pruned to eliminate duplicates Z: 10 8.694 1.622 0.461 0.704 0.889 0.444 CA 1.142 10 residues pruned to eliminate duplicates Z: 20 31.325 2.104 0.946 0.930 0.947 0.579 CA 1.296 20 residues pruned to eliminate duplicates Z: 11 22.246 2.209 0.688 0.920 1.000 1.000 CA 1.329 11 residues pruned to eliminate duplicates Z: 13 12.886 1.967 0.552 0.449 0.917 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 19 34.643 2.212 0.922 0.934 0.944 0.889 CA 1.418 19 residues pruned to eliminate duplicates Z: 19 23.142 2.043 0.827 0.510 0.944 0.556 CA 1.532 19 residues pruned to eliminate duplicates Z: 6 15.642 2.144 0.647 0.664 1.000 0.800 CB 1.702 Z: 11 25.473 2.204 0.600 0.935 1.000 0.900 CA 1.592 11 residues pruned to eliminate duplicates Z: 11 23.054 2.046 0.749 0.926 1.000 0.800 CB 1.429 11 residues pruned to eliminate duplicates Z: 14 10.296 1.714 0.433 0.734 0.846 0.308 CB 1.113 13 residues pruned to eliminate duplicates Z: 15 33.692 2.271 0.810 0.934 1.000 1.000 CA 1.528 15 residues pruned to eliminate duplicates Z: 26 18.950 2.045 0.702 0.503 0.800 0.520 CB 1.357 24 residues pruned to eliminate duplicates Z: 9 12.479 1.651 0.595 0.837 1.000 0.875 CB 1.253 9 residues pruned to eliminate duplicates Z: 11 26.542 2.229 0.943 0.910 1.000 0.900 CA 1.375 11 residues pruned to eliminate duplicates Z: 18 36.496 2.225 1.142 0.939 0.882 0.765 CA 1.462 19 residues pruned to eliminate duplicates Z: 12 11.584 1.978 0.853 0.424 0.818 0.545 CA 1.261 12 residues pruned to eliminate duplicates Z: 11 23.555 2.036 0.841 0.905 1.000 0.800 CB 1.414 11 residues pruned to eliminate duplicates Z: 11 12.422 2.100 0.310 0.657 0.800 0.400 CA 1.543 11 residues pruned to eliminate duplicates Z: 12 15.465 1.958 0.338 0.887 1.000 0.909 CB 1.283 12 residues pruned to eliminate duplicates Z: 11 19.775 2.004 0.695 0.905 1.000 0.900 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 14.033 1.844 0.476 0.861 1.000 0.600 CA 1.198 Z: 12 17.597 2.028 0.557 0.887 0.909 0.545 CB 1.333 12 residues pruned to eliminate duplicates Z: 21 35.889 2.107 0.989 0.863 1.000 0.800 CA 1.406 21 residues pruned to eliminate duplicates Z: 19 36.658 2.186 1.075 0.928 0.944 0.667 CA 1.413 18 residues pruned to eliminate duplicates Z: 42 13.832 1.731 0.556 0.366 0.780 0.415 CB 1.187 50 residues pruned to eliminate duplicates Z: 16 9.745 1.642 0.356 0.715 0.800 0.333 CB 1.162 16 residues pruned to eliminate duplicates Z: 17 26.003 2.151 0.445 0.894 1.000 0.750 CA 1.500 17 residues pruned to eliminate duplicates Z: 19 40.006 2.224 1.147 0.932 0.944 0.500 CA 1.460 19 residues pruned to eliminate duplicates Z: 12 15.894 1.977 0.464 0.915 0.909 0.818 CB 1.287 12 residues pruned to eliminate duplicates Z: 21 30.166 2.047 0.888 0.827 1.000 0.600 CA 1.315 21 residues pruned to eliminate duplicates Z: 17 30.841 2.084 0.920 0.844 0.938 0.750 CB 1.530 17 residues pruned to eliminate duplicates Z: 13 13.167 1.937 0.539 0.652 0.833 0.583 CA 1.329 13 residues pruned to eliminate duplicates Z: 25 19.049 2.055 0.525 0.411 0.875 0.583 CB 1.557 25 residues pruned to eliminate duplicates Z: 19 30.017 2.215 0.680 0.922 1.000 0.833 CA 1.336 19 residues pruned to eliminate duplicates Z: 11 17.334 1.992 0.573 0.881 1.000 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 21.050 2.222 0.500 0.900 1.000 0.900 CA 1.427 11 residues pruned to eliminate duplicates Z: 25 14.573 1.747 0.729 0.422 0.917 0.542 CB 1.165 Z: 6 3.544 1.386 0.025 0.495 1.000 0.800 CB 1.122 Z: 23 15.356 1.801 0.634 0.581 0.864 0.591 CB 1.192 16 residues pruned to eliminate duplicates Z: 14 37.522 2.198 1.078 0.893 1.000 0.538 CB 1.636 17 residues pruned to eliminate duplicates Z: 7 9.055 1.953 0.641 0.718 0.833 0.333 CA 1.137 7 residues pruned to eliminate duplicates Z: 7 4.584 1.885 -0.249 0.499 0.833 0.500 C 1.587 Z: 24 9.955 1.690 0.471 0.304 0.870 0.478 CB 1.194 24 residues pruned to eliminate duplicates Z: 26 19.123 1.872 0.635 0.522 0.960 0.560 CA 1.273 24 residues pruned to eliminate duplicates Z: 10 10.876 1.756 0.656 0.701 0.778 0.556 CA 1.334 10 residues pruned to eliminate duplicates Z: 10 10.531 1.665 0.535 0.774 0.889 0.556 CA 1.213 10 residues pruned to eliminate duplicates Z: 28 17.724 1.965 0.588 0.373 0.889 0.556 CB 1.409 22 residues pruned to eliminate duplicates Z: 10 16.660 1.958 0.614 0.853 1.000 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 22 22.626 2.200 0.610 0.604 0.810 0.429 CA 1.559 22 residues pruned to eliminate duplicates Z: 13 18.476 1.958 0.503 0.900 1.000 0.917 CA 1.295 13 residues pruned to eliminate duplicates Z: 9 7.694 1.696 0.589 0.464 0.750 0.375 CB 1.396 9 residues pruned to eliminate duplicates Z: 9 16.011 1.782 0.796 0.882 1.000 0.625 CB 1.279 Z: 12 15.856 1.730 0.844 0.883 0.909 0.545 CA 1.192 12 residues pruned to eliminate duplicates Z: 7 2.892 1.404 0.325 0.474 0.667 0.333 N 0.978 7 residues pruned to eliminate duplicates Z: 8 10.667 1.768 1.432 0.551 0.714 0.571 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 5.177 1.923 -0.251 0.540 1.000 0.600 CB 1.544 6 residues pruned to eliminate duplicates Z: 6 3.104 1.650 0.401 0.374 0.800 0.600 CB 0.859 Z: 17 8.809 1.779 0.580 0.577 0.875 0.750 CB 0.831 17 residues pruned to eliminate duplicates Z: 6 13.430 2.197 0.593 0.578 1.000 0.600 CB 1.591 6 residues pruned to eliminate duplicates Z: 16 13.531 1.859 0.725 0.482 0.933 0.800 CA 1.189 6 1.558 1.450 0.254 0.424 0.600 0.600 CB 0.691 ? Z: 16 11.658 1.821 0.598 0.405 1.000 0.467 CA 1.142 16 residues pruned to eliminate duplicates Z: 8 7.868 1.811 0.366 0.809 0.857 0.286 CB 1.071 8 residues pruned to eliminate duplicates Z: 9 6.291 1.891 0.781 0.308 0.875 0.750 CB 0.934 9 residues pruned to eliminate duplicates Z: 6 10.488 1.836 0.441 0.737 1.000 0.800 CB 1.434 6 residues pruned to eliminate duplicates Z: 12 7.335 1.709 0.593 0.338 0.818 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 9 17.314 1.959 0.608 0.708 1.000 0.500 CA 1.608 9 residues pruned to eliminate duplicates Z: 8 4.852 1.703 0.350 0.510 0.714 0.571 CB 1.106 Z: 6 5.407 1.688 0.929 0.291 1.000 0.800 C 0.939 6 residues pruned to eliminate duplicates Z: 24 13.202 1.637 0.625 0.515 0.913 0.652 CB 1.117 9 residues pruned to eliminate duplicates Z: 12 28.548 2.195 1.016 0.902 1.000 0.636 CA 1.387 12 residues pruned to eliminate duplicates Z: 21 13.349 1.768 0.479 0.521 0.900 0.550 CB 1.242 26 residues pruned to eliminate duplicates Z: 13 8.787 1.774 0.574 0.436 0.917 0.667 CA 1.059 13 residues pruned to eliminate duplicates Z: 12 15.889 1.743 0.691 0.910 0.909 0.727 CA 1.268 12 residues pruned to eliminate duplicates Z: 13 11.410 1.882 0.425 0.687 0.750 0.417 CA 1.379 13 residues pruned to eliminate duplicates Z: 12 20.072 2.082 0.692 0.865 0.818 0.455 CA 1.538 12 residues pruned to eliminate duplicates Z: 18 24.648 1.959 0.801 0.788 1.000 0.529 CA 1.315 18 residues pruned to eliminate duplicates Z: 10 11.026 1.639 0.623 0.843 1.000 0.667 CA 1.029 10 residues pruned to eliminate duplicates Z: 7 4.570 1.593 0.153 0.515 0.833 0.667 CB 1.201 Z: 11 16.437 1.954 0.699 0.635 0.900 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 7 9.876 1.859 0.948 0.429 0.833 0.667 CB 1.439 7 residues pruned to eliminate duplicates Z: 26 21.160 2.029 0.549 0.467 0.920 0.480 CB 1.513 26 residues pruned to eliminate duplicates Z: 8 5.837 1.532 0.831 0.459 0.857 0.714 CA 0.957 Z: 16 25.747 2.007 0.941 0.873 0.933 0.667 CB 1.332 16 residues pruned to eliminate duplicates Z: 16 6.847 1.527 0.321 0.503 0.867 0.600 CB 1.008 12 residues pruned to eliminate duplicates Z: 8 13.564 1.874 0.740 0.723 0.857 0.429 CB 1.499 8 residues pruned to eliminate duplicates Z: 9 9.816 1.645 0.787 0.852 0.875 0.500 CA 0.998 9 residues pruned to eliminate duplicates Z: 16 7.745 1.794 0.235 0.395 0.867 0.400 CA 1.164 16 residues pruned to eliminate duplicates Z: 16 8.234 1.599 0.625 0.336 0.867 0.467 CB 1.130 16 residues pruned to eliminate duplicates Z: 11 18.014 1.896 0.614 0.879 1.000 0.800 CA 1.349 11 residues pruned to eliminate duplicates Z: 12 9.802 1.733 0.925 0.407 0.909 0.545 CB 1.075 Z: 20 24.323 2.111 0.595 0.858 1.000 0.737 CA 1.220 20 residues pruned to eliminate duplicates Z: 9 7.408 1.827 0.270 0.751 0.750 0.500 CA 1.204 9 residues pruned to eliminate duplicates Z: 11 22.830 2.066 0.814 0.923 1.000 0.700 CB 1.353 11 residues pruned to eliminate duplicates Z: 14 13.161 1.914 0.689 0.446 0.923 0.692 CA 1.292 14 residues pruned to eliminate duplicates Z: 31 24.677 1.965 0.739 0.547 0.867 0.633 CA 1.452 36 residues pruned to eliminate duplicates Z: 16 26.302 2.084 0.665 0.837 1.000 0.867 CA 1.464 16 residues pruned to eliminate duplicates Z: 16 31.789 2.106 0.950 0.923 1.000 0.800 CA 1.405 17 residues pruned to eliminate duplicates Z: 23 11.238 1.671 0.671 0.479 0.818 0.545 CB 1.071 23 residues pruned to eliminate duplicates Z: 15 12.152 1.850 0.636 0.442 0.857 0.571 CA 1.329 15 residues pruned to eliminate duplicates Z: 11 22.980 2.067 0.808 0.893 1.000 0.800 CB 1.395 11 residues pruned to eliminate duplicates Z: 10 11.118 2.078 0.135 0.429 1.000 0.556 CB 1.691 10 residues pruned to eliminate duplicates Z: 12 26.603 2.157 0.721 0.938 1.000 0.818 CA 1.503 12 residues pruned to eliminate duplicates Z: 20 33.806 2.208 0.857 0.885 1.000 0.579 CA 1.365 20 residues pruned to eliminate duplicates Z: 6 3.402 1.558 0.137 0.677 0.800 0.800 CB 0.912 Z: 16 14.775 1.861 0.731 0.526 1.000 0.600 CA 1.154 16 residues pruned to eliminate duplicates Z: 27 21.154 1.979 0.555 0.610 0.885 0.615 CB 1.373 27 residues pruned to eliminate duplicates Z: 8 14.484 1.935 0.540 0.711 1.000 0.714 CA 1.516 8 residues pruned to eliminate duplicates Z: 28 19.977 1.970 0.577 0.440 0.889 0.593 CB 1.481 28 residues pruned to eliminate duplicates Z: 14 9.582 1.749 0.382 0.517 1.000 0.769 CB 1.081 14 residues pruned to eliminate duplicates Z: 8 5.849 1.716 0.321 0.539 0.857 0.571 N 1.095 Z: 11 17.225 1.814 0.639 0.856 1.000 0.600 CA 1.350 11 residues pruned to eliminate duplicates 6 1.644 1.219 0.582 0.268 0.600 0.600 CB 0.828 ? Z: 20 16.697 1.772 0.635 0.579 0.947 0.632 CB 1.294 22 residues pruned to eliminate duplicates Z: 28 33.196 2.113 0.837 0.664 0.889 0.630 CA 1.590 20 residues pruned to eliminate duplicates Z: 9 10.167 1.584 0.532 0.651 1.000 0.625 CA 1.287 9 residues pruned to eliminate duplicates Z: 7 5.155 1.687 0.274 0.828 1.000 0.667 CB 0.737 Z: 14 14.855 2.022 0.762 0.487 0.846 0.615 CB 1.384 14 residues pruned to eliminate duplicates Z: 6 4.760 1.577 0.283 0.670 0.800 0.800 O 1.125 6 residues pruned to eliminate duplicates Z: 14 11.681 2.035 0.559 0.432 0.769 0.692 CB 1.424 14 residues pruned to eliminate duplicates Z: 22 12.164 1.653 0.438 0.524 0.905 0.619 CB 1.206 22 residues pruned to eliminate duplicates Z: 7 7.936 1.912 0.250 0.756 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 2.939 1.405 0.238 0.590 0.800 0.800 CB 0.866 5 residues pruned to eliminate duplicates Z: 33 25.881 1.966 0.672 0.560 0.906 0.438 CB 1.449 33 residues pruned to eliminate duplicates Z: 12 8.928 1.526 0.559 0.758 1.000 0.727 CB 0.899 12 residues pruned to eliminate duplicates Z: 10 11.472 1.693 0.860 0.803 1.000 0.889 CA 0.932 9 residues pruned to eliminate duplicates Z: 7 13.262 2.098 0.523 0.728 0.833 0.667 CA 1.656 7 residues pruned to eliminate duplicates Z: 23 15.821 1.860 0.613 0.546 0.818 0.500 CB 1.314 23 residues pruned to eliminate duplicates Z: 12 10.130 1.509 0.784 0.881 1.000 0.818 CA 0.822 12 residues pruned to eliminate duplicates Z: 15 7.337 1.782 0.419 0.449 0.857 0.643 CB 0.953 11 residues pruned to eliminate duplicates Z: 6 7.112 1.676 0.525 0.699 1.000 0.400 CA 1.038 6 residues pruned to eliminate duplicates Z: 7 14.202 2.040 0.548 0.664 1.000 0.667 CA 1.577 7 residues pruned to eliminate duplicates Z: 14 11.984 1.845 0.577 0.463 0.923 0.692 CB 1.285 21 residues pruned to eliminate duplicates Z: 37 25.191 2.004 0.661 0.459 0.944 0.639 CA 1.392 38 residues pruned to eliminate duplicates Z: 19 28.386 2.092 0.604 0.909 1.000 0.889 CA 1.415 19 residues pruned to eliminate duplicates Z: 21 15.190 1.722 0.730 0.441 0.900 0.600 CA 1.346 21 residues pruned to eliminate duplicates Z: 10 7.889 1.694 0.324 0.540 1.000 0.444 CB 1.127 10 residues pruned to eliminate duplicates Z: 35 20.701 1.890 0.752 0.520 0.853 0.441 CB 1.233 45 residues pruned to eliminate duplicates Z: 11 13.071 1.662 0.777 0.785 1.000 0.500 CA 1.089 11 residues pruned to eliminate duplicates Z: 11 19.143 2.028 0.941 0.912 0.900 0.400 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 4.577 1.475 -0.003 0.571 0.889 0.556 N 1.089 10 residues pruned to eliminate duplicates Z: 11 20.936 2.082 0.781 0.931 0.900 0.700 CB 1.386 11 residues pruned to eliminate duplicates Z: 9 8.808 1.899 0.293 0.728 0.875 0.375 CA 1.180 9 residues pruned to eliminate duplicates Z: 36 32.876 2.167 0.695 0.612 0.857 0.629 CA 1.587 37 residues pruned to eliminate duplicates Z: 24 15.953 1.810 0.585 0.557 0.913 0.652 CA 1.201 24 residues pruned to eliminate duplicates Z: 12 11.717 1.538 0.742 0.838 1.000 0.727 CA 0.986 12 residues pruned to eliminate duplicates Z: 13 5.205 1.550 0.237 0.377 0.833 0.333 CA 1.072 12 residues pruned to eliminate duplicates Z: 6 6.227 1.860 0.327 0.271 1.000 0.400 CA 1.464 6 residues pruned to eliminate duplicates Z: 34 27.373 1.984 0.718 0.694 0.939 0.667 CB 1.245 21 residues pruned to eliminate duplicates Z: 6 5.466 1.450 0.702 0.764 0.800 0.600 CA 0.979 6 residues pruned to eliminate duplicates Z: 18 17.935 1.773 0.659 0.622 1.000 0.529 CA 1.318 18 residues pruned to eliminate duplicates Z: 22 22.062 1.960 0.665 0.610 0.905 0.524 CB 1.469 22 residues pruned to eliminate duplicates Z: 10 15.157 1.943 0.585 0.865 0.889 0.556 CA 1.352 10 residues pruned to eliminate duplicates Z: 12 23.332 2.148 0.705 0.910 1.000 0.545 CA 1.362 12 residues pruned to eliminate duplicates Z: 26 17.933 2.048 0.526 0.391 0.840 0.600 CB 1.534 26 residues pruned to eliminate duplicates Z: 12 23.124 2.126 0.694 0.887 0.909 0.636 CA 1.535 12 residues pruned to eliminate duplicates Z: 8 2.722 1.615 0.442 0.520 0.714 0.571 CB 0.606 8 residues pruned to eliminate duplicates Z: 7 6.489 1.698 0.379 0.659 0.833 0.667 CB 1.171 Z: 19 22.792 2.122 0.521 0.934 1.000 0.944 CA 1.161 19 residues pruned to eliminate duplicates Z: 14 13.756 1.909 0.744 0.416 1.000 0.462 CA 1.251 14 residues pruned to eliminate duplicates Z: 20 31.886 2.177 0.853 0.878 1.000 0.684 CA 1.317 20 residues pruned to eliminate duplicates Z: 10 11.122 1.993 0.498 0.459 0.889 0.556 CB 1.457 10 residues pruned to eliminate duplicates Z: 33 35.349 2.139 0.738 0.730 0.875 0.594 CA 1.561 33 residues pruned to eliminate duplicates Z: 8 3.946 1.910 0.153 0.200 0.714 0.571 CA 1.354 8 residues pruned to eliminate duplicates Z: 9 4.204 1.499 0.370 0.371 0.875 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 3.410 1.528 0.410 0.415 0.667 0.667 CB 1.060 Z: 14 5.499 1.410 0.331 0.422 0.846 0.538 N 1.042 6 residues pruned to eliminate duplicates Z: 12 11.977 2.004 0.677 0.471 0.727 0.545 CA 1.523 12 residues pruned to eliminate duplicates Z: 11 17.311 2.017 0.668 0.757 0.900 0.900 CB 1.438 11 residues pruned to eliminate duplicates Z: 15 12.238 1.751 0.566 0.592 0.857 0.571 CA 1.274 13 residues pruned to eliminate duplicates Z: 14 5.294 1.628 0.249 0.358 0.769 0.615 CB 1.094 14 residues pruned to eliminate duplicates Z: 6 3.821 1.235 0.046 0.830 1.000 0.200 C 0.994 Z: 44 26.674 2.069 0.482 0.532 0.884 0.674 CA 1.454 44 residues pruned to eliminate duplicates Z: 9 13.941 1.720 0.795 0.883 1.000 0.500 CA 1.155 9 residues pruned to eliminate duplicates Z: 6 3.022 1.624 0.440 0.360 0.600 0.400 CA 1.119 6 residues pruned to eliminate duplicates Z: 6 5.924 1.593 0.416 0.878 1.000 0.600 CA 0.852 6 residues pruned to eliminate duplicates Z: 21 14.345 1.688 0.597 0.555 0.900 0.700 CB 1.253 21 residues pruned to eliminate duplicates Z: 28 10.640 1.631 0.527 0.448 0.852 0.519 CB 1.017 28 residues pruned to eliminate duplicates Z: 55 50.286 2.105 0.835 0.719 0.981 0.667 CB 1.480 59 residues pruned to eliminate duplicates Z: 8 4.187 1.548 0.355 0.360 0.714 0.286 CB 1.229 8 residues pruned to eliminate duplicates Z: 16 32.085 2.171 0.762 0.924 1.000 0.733 CB 1.521 16 residues pruned to eliminate duplicates Z: 18 13.430 1.752 0.562 0.509 1.000 0.647 CA 1.179 18 residues pruned to eliminate duplicates Z: 17 27.329 2.029 0.870 0.887 1.000 0.750 CA 1.298 17 residues pruned to eliminate duplicates Z: 33 49.258 2.222 0.960 0.812 1.000 0.688 CA 1.525 33 residues pruned to eliminate duplicates Z: 17 11.352 1.751 0.611 0.452 0.938 0.500 CA 1.127 17 residues pruned to eliminate duplicates Z: 8 9.881 1.770 0.502 0.722 1.000 0.714 CA 1.150 8 residues pruned to eliminate duplicates Z: 7 5.730 1.825 0.237 0.449 0.833 0.500 CA 1.310 7 residues pruned to eliminate duplicates Z: 16 30.665 2.123 1.000 0.906 0.933 0.600 CA 1.421 16 residues pruned to eliminate duplicates Z: 6 14.125 1.942 0.713 0.875 1.000 0.800 CA 1.381 6 residues pruned to eliminate duplicates Z: 10 17.179 1.960 0.551 0.851 1.000 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 6 3.093 1.648 0.003 0.688 1.000 0.800 CB 0.704 6 residues pruned to eliminate duplicates Z: 8 7.552 1.635 0.402 0.656 1.000 0.714 CB 1.077 Z: 9 14.354 1.825 0.617 0.722 1.000 0.625 CA 1.407 8 residues pruned to eliminate duplicates Z: 7 2.182 1.391 0.210 0.179 0.833 0.500 CB 0.935 7 residues pruned to eliminate duplicates Z: 36 34.781 2.168 0.768 0.644 0.857 0.657 CA 1.565 37 residues pruned to eliminate duplicates Z: 10 14.567 1.706 0.643 0.850 1.000 0.778 CA 1.283 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.614 1.506 0.148 0.628 0.875 0.750 CB 0.956 Z: 6 5.532 1.653 0.262 0.457 1.000 0.600 N 1.239 Z: 8 7.101 1.714 0.540 0.570 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 9.046 1.889 0.556 0.589 1.000 0.571 CB 1.068 14 residues pruned to eliminate duplicates Z: 6 4.807 1.600 0.577 0.380 0.800 0.000 CB 1.210 6 residues pruned to eliminate duplicates Z: 13 13.642 2.028 0.768 0.461 0.833 0.500 CA 1.371 13 residues pruned to eliminate duplicates Z: 12 14.724 2.211 0.843 0.401 0.818 0.636 CA 1.478 21 residues pruned to eliminate duplicates Z: 6 3.454 1.586 0.592 0.266 0.600 0.200 CA 1.330 6 residues pruned to eliminate duplicates Z: 13 17.220 2.154 0.719 0.447 0.917 0.667 CB 1.546 13 residues pruned to eliminate duplicates Z: 12 19.510 2.179 0.793 0.468 1.000 0.636 CB 1.556 12 residues pruned to eliminate duplicates Z: 14 17.600 2.074 0.901 0.442 0.846 0.538 CB 1.554 14 residues pruned to eliminate duplicates Z: 17 18.378 1.873 0.715 0.658 0.938 0.562 CA 1.317 17 residues pruned to eliminate duplicates Z: 42 35.168 2.145 0.643 0.547 0.927 0.585 CA 1.606 42 residues pruned to eliminate duplicates Z: 12 18.761 2.110 0.624 0.882 0.909 0.636 CA 1.314 12 residues pruned to eliminate duplicates Z: 34 25.795 2.032 0.570 0.631 0.848 0.636 CA 1.467 34 residues pruned to eliminate duplicates Z: 34 23.943 2.071 0.473 0.615 0.879 0.576 CA 1.394 34 residues pruned to eliminate duplicates Z: 35 24.703 2.054 0.483 0.604 0.912 0.588 CA 1.381 35 residues pruned to eliminate duplicates Z: 15 16.762 2.003 0.684 0.728 0.857 0.786 CA 1.262 15 residues pruned to eliminate duplicates Z: 18 25.527 2.096 0.973 0.656 0.882 0.588 CA 1.468 18 residues pruned to eliminate duplicates Z: 47 29.242 2.074 0.656 0.551 0.826 0.587 CA 1.446 47 residues pruned to eliminate duplicates Z: 26 22.822 2.102 0.868 0.517 0.800 0.520 CA 1.430 26 residues pruned to eliminate duplicates Z: 51 28.571 2.045 0.658 0.499 0.820 0.580 CB 1.455 51 residues pruned to eliminate duplicates Z: 31 26.127 2.061 0.582 0.660 0.833 0.433 CA 1.512 31 residues pruned to eliminate duplicates Z: 32 29.490 2.121 0.610 0.648 0.903 0.548 CA 1.496 32 residues pruned to eliminate duplicates Z: 46 29.173 2.072 0.568 0.519 0.911 0.489 CA 1.442 46 residues pruned to eliminate duplicates Z: 24 27.178 2.173 0.764 0.589 0.913 0.522 CA 1.488 24 residues pruned to eliminate duplicates Z: 46 23.656 2.004 0.564 0.488 0.800 0.489 CA 1.424 46 residues pruned to eliminate duplicates Z: 22 24.189 2.043 0.723 0.573 0.952 0.571 CB 1.467 22 residues pruned to eliminate duplicates Z: 31 24.849 2.046 0.692 0.605 0.833 0.533 CB 1.423 31 residues pruned to eliminate duplicates Z: 31 25.072 2.078 0.628 0.616 0.900 0.533 CB 1.347 31 residues pruned to eliminate duplicates Z: 22 19.564 2.005 0.502 0.522 0.952 0.524 CA 1.457 22 residues pruned to eliminate duplicates Z: 31 23.424 2.067 0.645 0.599 0.733 0.500 CA 1.561 31 residues pruned to eliminate duplicates Z: 44 29.130 2.078 0.607 0.512 0.884 0.465 CB 1.488 44 residues pruned to eliminate duplicates Z: 30 26.228 2.087 0.577 0.595 0.897 0.448 CB 1.507 30 residues pruned to eliminate duplicates Z: 25 18.454 1.948 0.624 0.502 0.917 0.542 CA 1.296 25 residues pruned to eliminate duplicates Z: 23 20.897 2.012 0.708 0.564 0.864 0.591 CA 1.412 23 residues pruned to eliminate duplicates Z: 25 18.466 1.910 0.749 0.480 0.833 0.583 CB 1.382 25 residues pruned to eliminate duplicates Z: 25 18.608 1.983 0.603 0.521 0.833 0.542 CA 1.404 25 residues pruned to eliminate duplicates Z: 23 17.768 2.015 0.620 0.524 0.818 0.636 CB 1.385 23 residues pruned to eliminate duplicates Z: 22 20.260 2.060 0.680 0.537 0.857 0.524 CB 1.438 22 residues pruned to eliminate duplicates Z: 33 26.675 1.992 0.560 0.593 0.938 0.469 CB 1.481 33 residues pruned to eliminate duplicates Z: 20 23.551 2.098 0.780 0.533 0.947 0.684 CB 1.477 20 residues pruned to eliminate duplicates Z: 30 27.950 2.075 0.588 0.579 1.000 0.621 CA 1.460 30 residues pruned to eliminate duplicates Z: 47 26.914 1.986 0.600 0.489 0.891 0.522 CB 1.418 47 residues pruned to eliminate duplicates Z: 48 28.589 2.010 0.599 0.511 0.915 0.574 CB 1.402 48 residues pruned to eliminate duplicates Z: 48 28.828 1.998 0.567 0.510 0.936 0.574 CB 1.420 48 residues pruned to eliminate duplicates Z: 17 12.286 1.891 0.523 0.414 0.938 0.625 CA 1.244 17 residues pruned to eliminate duplicates Z: 15 12.034 1.860 0.559 0.405 1.000 0.500 CA 1.225 15 residues pruned to eliminate duplicates Z: 17 10.607 1.771 0.518 0.405 0.938 0.500 CA 1.162 17 residues pruned to eliminate duplicates Z: 16 10.836 1.853 0.519 0.410 0.933 0.333 CA 1.170 16 residues pruned to eliminate duplicates Z: 18 10.114 1.774 0.413 0.402 0.941 0.412 CB 1.153 18 residues pruned to eliminate duplicates Z: 14 10.671 1.916 0.543 0.426 0.846 0.538 CA 1.277 14 residues pruned to eliminate duplicates Z: 35 20.531 1.983 0.575 0.428 0.853 0.500 CB 1.424 35 residues pruned to eliminate duplicates Z: 17 7.442 1.800 0.412 0.335 0.875 0.500 CA 1.001 17 residues pruned to eliminate duplicates Z: 17 10.914 1.787 0.608 0.394 0.938 0.500 CA 1.133 17 residues pruned to eliminate duplicates Z: 18 10.077 1.829 0.504 0.339 0.941 0.529 CA 1.125 18 residues pruned to eliminate duplicates Z: 15 10.163 1.869 0.410 0.346 1.000 0.500 CA 1.219 15 residues pruned to eliminate duplicates Z: 16 14.063 1.887 0.725 0.472 0.933 0.600 CB 1.230 16 residues pruned to eliminate duplicates Z: 14 15.509 1.983 0.699 0.507 1.000 0.692 CA 1.267 14 residues pruned to eliminate duplicates Z: 17 12.384 1.770 0.743 0.428 0.938 0.625 CA 1.153 17 residues pruned to eliminate duplicates Z: 16 14.470 1.856 0.784 0.512 1.000 0.600 CA 1.115 16 residues pruned to eliminate duplicates Z: 19 10.983 1.698 0.522 0.425 0.944 0.556 CA 1.146 19 residues pruned to eliminate duplicates Z: 26 15.217 1.785 0.616 0.398 0.920 0.600 CA 1.277 25 residues pruned to eliminate duplicates Z: 6 5.827 1.602 0.707 0.309 1.000 0.800 CA 1.178 6 residues pruned to eliminate duplicates Z: 8 9.293 1.887 0.867 0.419 0.714 0.571 CA 1.519 8 residues pruned to eliminate duplicates Z: 14 11.791 1.840 0.620 0.455 0.846 0.538 CA 1.359 14 residues pruned to eliminate duplicates Z: 27 23.530 2.032 0.659 0.454 0.923 0.692 CA 1.555 27 residues pruned to eliminate duplicates Z: 20 24.465 2.184 0.576 0.495 1.000 0.579 CA 1.639 20 residues pruned to eliminate duplicates Z: 26 24.426 2.064 0.787 0.542 0.880 0.360 CB 1.445 26 residues pruned to eliminate duplicates Z: 28 23.513 1.969 0.580 0.563 0.926 0.407 CA 1.479 28 residues pruned to eliminate duplicates Z: 25 17.971 1.943 0.697 0.376 0.875 0.375 CB 1.451 25 residues pruned to eliminate duplicates Z: 46 31.399 1.991 0.672 0.596 0.867 0.556 CA 1.480 46 residues pruned to eliminate duplicates Z: 14 16.563 2.231 0.811 0.356 0.769 0.462 CA 1.727 14 residues pruned to eliminate duplicates Z: 20 21.961 2.157 0.576 0.440 1.000 0.421 CA 1.577 20 residues pruned to eliminate duplicates Z: 41 27.239 1.996 0.585 0.609 0.875 0.500 CB 1.403 41 residues pruned to eliminate duplicates Z: 26 21.666 2.047 0.612 0.597 0.840 0.440 CA 1.425 26 residues pruned to eliminate duplicates Z: 24 20.468 1.986 0.626 0.529 0.913 0.391 CB 1.406 24 residues pruned to eliminate duplicates Z: 25 17.713 1.983 0.633 0.455 0.833 0.375 CB 1.403 25 residues pruned to eliminate duplicates Z: 25 23.424 1.993 0.733 0.606 0.917 0.500 CA 1.366 25 residues pruned to eliminate duplicates Z: 16 15.078 2.106 0.583 0.363 0.867 0.467 CB 1.562 16 residues pruned to eliminate duplicates Z: 29 17.074 1.977 0.528 0.360 0.857 0.536 CA 1.450 29 residues pruned to eliminate duplicates Z: 38 26.645 2.075 0.520 0.576 0.919 0.595 CA 1.404 38 residues pruned to eliminate duplicates Z: 40 26.469 2.034 0.399 0.608 0.923 0.692 CA 1.457 40 residues pruned to eliminate duplicates Z: 45 27.564 1.984 0.617 0.573 0.886 0.545 CA 1.361 45 residues pruned to eliminate duplicates Z: 57 35.709 2.031 0.617 0.548 0.929 0.607 CB 1.493 57 residues pruned to eliminate duplicates Z: 21 25.124 2.137 0.802 0.562 0.950 0.600 CA 1.445 21 residues pruned to eliminate duplicates Z: 45 25.731 2.002 0.518 0.521 0.841 0.568 CB 1.487 45 residues pruned to eliminate duplicates Z: 39 27.724 2.050 0.589 0.537 0.947 0.553 CA 1.405 39 residues pruned to eliminate duplicates Z: 31 22.315 2.005 0.741 0.393 0.933 0.533 CB 1.400 31 residues pruned to eliminate duplicates Z: 18 15.060 1.989 0.498 0.591 0.882 0.647 CB 1.273 18 residues pruned to eliminate duplicates Z: 41 31.109 2.019 0.645 0.593 0.950 0.625 CB 1.426 41 residues pruned to eliminate duplicates Z: 46 33.909 2.056 0.672 0.580 0.933 0.556 CA 1.458 46 residues pruned to eliminate duplicates Z: 14 11.992 1.981 0.457 0.559 0.769 0.615 CA 1.414 14 residues pruned to eliminate duplicates Z: 39 25.922 2.069 0.515 0.531 0.921 0.553 CA 1.412 39 residues pruned to eliminate duplicates Z: 35 23.418 1.958 0.700 0.557 0.853 0.647 CB 1.339 35 residues pruned to eliminate duplicates Z: 47 31.088 2.064 0.691 0.555 0.870 0.522 CB 1.432 47 residues pruned to eliminate duplicates Z: 27 22.679 2.019 0.617 0.555 0.846 0.462 CB 1.526 27 residues pruned to eliminate duplicates Z: 20 18.840 1.939 0.925 0.607 0.789 0.474 CB 1.324 20 residues pruned to eliminate duplicates Z: 47 29.123 2.028 0.774 0.483 0.870 0.391 CB 1.396 47 residues pruned to eliminate duplicates Z: 34 24.743 1.945 0.881 0.482 0.848 0.394 CB 1.414 34 residues pruned to eliminate duplicates Z: 47 32.265 2.088 0.708 0.470 0.935 0.587 CB 1.471 47 residues pruned to eliminate duplicates Z: 26 19.668 2.081 0.749 0.480 0.840 0.520 CB 1.312 26 residues pruned to eliminate duplicates Z: 53 28.112 2.044 0.553 0.480 0.885 0.442 CB 1.416 53 residues pruned to eliminate duplicates Z: 28 18.244 1.957 0.654 0.445 0.815 0.481 CB 1.408 28 residues pruned to eliminate duplicates Z: 21 19.621 1.969 0.916 0.443 0.850 0.550 CB 1.451 21 residues pruned to eliminate duplicates Z: 19 18.141 1.991 0.828 0.494 0.833 0.500 CB 1.419 19 residues pruned to eliminate duplicates Z: 19 21.068 1.985 0.966 0.552 0.833 0.611 CB 1.452 19 residues pruned to eliminate duplicates Z: 25 25.262 2.074 0.769 0.504 0.875 0.583 CB 1.600 25 residues pruned to eliminate duplicates Z: 46 33.271 2.075 0.796 0.527 0.889 0.578 CB 1.458 46 residues pruned to eliminate duplicates Z: 12 15.340 2.029 0.659 0.461 0.909 0.727 CB 1.573 12 residues pruned to eliminate duplicates Z: 55 36.531 2.084 0.664 0.546 0.907 0.519 CB 1.511 55 residues pruned to eliminate duplicates Z: 28 20.876 2.018 0.723 0.451 0.889 0.556 CB 1.367 28 residues pruned to eliminate duplicates Z: 23 10.718 1.905 0.321 0.413 0.864 0.727 CB 1.151 23 residues pruned to eliminate duplicates Z: 52 31.675 2.047 0.607 0.574 0.882 0.667 CB 1.424 64 residues pruned to eliminate duplicates Z: 9 7.248 1.691 0.557 0.598 1.000 0.750 CA 0.886 9 residues pruned to eliminate duplicates Z: 32 26.661 2.014 0.747 0.712 0.935 0.742 CB 1.201 32 residues pruned to eliminate duplicates Z: 38 28.258 1.958 0.754 0.644 0.946 0.649 CB 1.250 38 residues pruned to eliminate duplicates Z: 30 29.507 2.062 0.720 0.727 0.931 0.793 CB 1.352 30 residues pruned to eliminate duplicates Z: 64 51.192 2.100 0.899 0.696 0.921 0.651 CB 1.469 64 residues pruned to eliminate duplicates Z: 29 29.773 2.044 0.851 0.719 0.929 0.750 CB 1.315 29 residues pruned to eliminate duplicates Z: 30 27.535 2.018 0.865 0.699 0.897 0.621 CB 1.263 30 residues pruned to eliminate duplicates Z: 32 28.668 2.009 0.814 0.730 0.935 0.613 CB 1.228 32 residues pruned to eliminate duplicates Z: 30 28.292 1.991 0.799 0.666 0.931 0.586 CB 1.351 30 residues pruned to eliminate duplicates Z: 34 35.769 2.071 0.821 0.718 0.939 0.545 CB 1.443 34 residues pruned to eliminate duplicates Z: 14 36.278 2.315 0.889 0.934 1.000 0.615 CB 1.604 14 residues pruned to eliminate duplicates Z: 27 26.837 2.142 0.517 0.726 0.846 0.538 CA 1.562 27 residues pruned to eliminate duplicates Z: 31 31.370 1.993 0.839 0.756 1.000 0.567 CB 1.245 31 residues pruned to eliminate duplicates Z: 16 32.109 2.152 1.076 0.801 0.933 0.600 CB 1.529 16 residues pruned to eliminate duplicates Z: 48 38.908 2.012 0.793 0.694 0.979 0.702 CA 1.346 48 residues pruned to eliminate duplicates Z: 38 41.586 2.209 0.753 0.801 0.946 0.703 CA 1.434 38 residues pruned to eliminate duplicates Z: 54 53.782 2.126 0.893 0.745 1.000 0.755 CA 1.474 54 residues pruned to eliminate duplicates Z: 15 30.295 2.231 0.891 0.920 0.929 0.786 CA 1.456 15 residues pruned to eliminate duplicates Z: 39 54.480 2.234 0.974 0.822 0.974 0.737 CA 1.557 39 residues pruned to eliminate duplicates Z: 48 46.377 2.175 0.792 0.757 0.915 0.681 CA 1.509 48 residues pruned to eliminate duplicates Z: 38 48.864 2.234 0.913 0.813 0.919 0.622 CA 1.559 38 residues pruned to eliminate duplicates Z: 65 44.142 2.064 0.723 0.658 0.891 0.656 CA 1.504 65 residues pruned to eliminate duplicates Z: 64 48.047 2.111 0.755 0.701 0.937 0.619 CB 1.453 64 residues pruned to eliminate duplicates Z: 57 44.063 2.082 0.695 0.709 0.982 0.696 CA 1.405 57 residues pruned to eliminate duplicates Z: 57 45.178 2.034 0.744 0.730 0.982 0.714 CA 1.409 57 residues pruned to eliminate duplicates Z: 35 36.304 2.171 0.818 0.616 0.912 0.618 CA 1.550 35 residues pruned to eliminate duplicates Z: 34 30.411 2.092 0.747 0.637 0.909 0.667 CA 1.401 34 residues pruned to eliminate duplicates Z: 38 40.825 2.138 0.808 0.652 0.946 0.568 CA 1.593 37 residues pruned to eliminate duplicates Z: 20 25.025 2.103 0.714 0.879 0.947 0.842 CA 1.219 20 residues pruned to eliminate duplicates Z: 55 48.046 2.097 0.768 0.752 0.981 0.759 CA 1.435 55 residues pruned to eliminate duplicates Z: 49 53.824 2.204 0.884 0.759 0.938 0.646 CA 1.585 49 residues pruned to eliminate duplicates Z: 55 46.485 2.108 0.804 0.698 0.963 0.685 CA 1.442 55 residues pruned to eliminate duplicates Z: 28 31.529 2.145 0.894 0.669 0.926 0.630 CA 1.380 28 residues pruned to eliminate duplicates Z: 45 45.555 2.175 0.875 0.729 0.886 0.455 CB 1.546 45 residues pruned to eliminate duplicates Z: 42 47.659 2.146 0.997 0.752 0.927 0.537 CA 1.497 42 residues pruned to eliminate duplicates Z: 26 41.358 2.233 0.980 0.709 0.960 0.560 CA 1.612 26 residues pruned to eliminate duplicates Z: 49 45.825 2.123 0.849 0.704 0.958 0.625 CA 1.461 49 residues pruned to eliminate duplicates Z: 41 50.338 2.184 0.999 0.776 0.950 0.625 CA 1.504 41 residues pruned to eliminate duplicates Z: 40 49.485 2.222 0.847 0.798 0.949 0.564 CA 1.567 40 residues pruned to eliminate duplicates Z: 35 34.907 2.151 0.769 0.626 0.882 0.441 CA 1.583 35 residues pruned to eliminate duplicates Z: 55 48.256 2.079 0.823 0.746 0.981 0.611 CB 1.417 55 residues pruned to eliminate duplicates Z: 65 50.382 2.090 0.831 0.689 0.922 0.609 CB 1.502 65 residues pruned to eliminate duplicates Z: 23 38.366 2.202 0.996 0.783 1.000 0.591 CA 1.451 23 residues pruned to eliminate duplicates Z: 63 51.675 2.119 0.871 0.703 0.919 0.629 CB 1.496 63 residues pruned to eliminate duplicates Z: 39 35.393 2.083 0.798 0.646 0.868 0.447 CB 1.540 39 residues pruned to eliminate duplicates Z: 36 37.486 2.165 0.797 0.664 0.857 0.543 CA 1.632 36 residues pruned to eliminate duplicates Z: 48 49.389 2.222 0.793 0.751 0.915 0.638 CA 1.580 48 residues pruned to eliminate duplicates Z: 48 47.961 2.174 0.833 0.715 0.936 0.574 CA 1.543 48 residues pruned to eliminate duplicates Z: 10 10.633 2.120 0.353 0.601 0.667 0.556 CA 1.685 10 residues pruned to eliminate duplicates Z: 9 15.111 2.138 0.593 0.608 0.875 0.500 CB 1.618 9 residues pruned to eliminate duplicates Z: 10 14.633 2.111 0.384 0.641 0.889 0.444 CB 1.645 10 residues pruned to eliminate duplicates Z: 8 11.857 2.163 0.589 0.448 0.857 0.286 CA 1.605 8 residues pruned to eliminate duplicates Z: 13 11.531 1.990 0.459 0.538 0.750 0.417 CB 1.473 13 residues pruned to eliminate duplicates Z: 10 16.135 2.108 0.534 0.659 0.889 0.444 CB 1.613 11 residues pruned to eliminate duplicates Z: 9 11.542 1.770 0.542 0.808 0.750 0.375 CB 1.525 9 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 17 B: 39 C: 177 CC for partial structure against native data = 40.71 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.379, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.440, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.535, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.543, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1803 peaks > 0.5 sigma used to seed fragment search Space for about 314 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 29.124 2.129 0.814 0.860 0.941 0.588 CB 1.429 B: 15 28.574 2.111 1.041 0.922 0.929 0.571 CB 1.343 16 residues pruned to eliminate duplicates C: 26 27.890 1.999 0.718 0.599 0.960 0.640 CB 1.539 D: 46 30.538 1.993 0.710 0.535 0.889 0.578 CA 1.452 E: 13 16.908 1.862 0.561 0.771 0.917 0.583 CA 1.442 F: 16 26.395 2.168 0.687 0.878 0.933 0.800 CA 1.448 16 residues pruned to eliminate duplicates G: 20 27.157 2.096 0.715 0.878 1.000 0.526 CA 1.258 H: 11 18.966 2.065 0.737 0.888 1.000 0.800 CA 1.204 12 residues pruned to eliminate duplicates I: 11 25.050 2.093 0.922 0.897 1.000 0.700 CB 1.410 11 residues pruned to eliminate duplicates J: 19 31.401 2.182 0.893 0.913 0.944 0.944 CA 1.343 20 residues pruned to eliminate duplicates K: 12 14.564 2.032 0.515 0.691 0.909 0.455 CA 1.318 7 residues pruned to eliminate duplicates L: 11 20.747 2.113 0.708 0.883 1.000 0.800 CA 1.314 11 residues pruned to eliminate duplicates M: 13 13.368 2.085 0.744 0.384 0.833 0.500 CA 1.440 N: 19 27.725 2.163 0.710 0.931 1.000 0.889 CA 1.235 19 residues pruned to eliminate duplicates O: 11 18.209 2.019 0.754 0.881 1.000 0.500 CB 1.177 11 residues pruned to eliminate duplicates P: 17 35.861 2.165 1.058 0.892 0.938 0.750 CB 1.542 17 residues pruned to eliminate duplicates Q: 45 32.873 2.060 0.715 0.530 0.955 0.614 CB 1.427 45 residues pruned to eliminate duplicates R: 14 25.864 2.146 0.647 0.885 1.000 0.923 CB 1.466 14 residues pruned to eliminate duplicates S: 11 12.723 2.015 0.603 0.571 0.800 0.600 CB 1.454 11 residues pruned to eliminate duplicates T: 11 18.613 2.054 0.693 0.893 1.000 1.000 CA 1.215 11 residues pruned to eliminate duplicates U: 13 16.531 1.981 0.683 0.420 1.000 0.583 CB 1.556 14 residues pruned to eliminate duplicates V: 46 25.534 1.996 0.590 0.497 0.867 0.489 CB 1.389 46 residues pruned to eliminate duplicates W: 50 25.632 1.898 0.540 0.507 0.918 0.592 CA 1.355 26 residues pruned to eliminate duplicates X: 8 8.088 2.024 0.179 0.765 0.714 0.429 CB 1.419 Y: 17 31.015 2.184 0.646 0.906 1.000 0.875 CA 1.534 17 residues pruned to eliminate duplicates Z: 12 19.988 2.026 0.505 0.868 1.000 0.364 CB 1.444 12 residues pruned to eliminate duplicates Z: 8 13.670 1.938 0.651 0.780 0.857 0.714 CB 1.472 8 residues pruned to eliminate duplicates Z: 13 16.225 1.926 0.550 0.702 0.917 0.500 CA 1.424 13 residues pruned to eliminate duplicates Z: 16 26.875 2.208 0.687 0.920 0.867 0.800 CB 1.514 16 residues pruned to eliminate duplicates Z: 12 17.062 1.964 0.339 0.921 1.000 0.818 CA 1.377 13 residues pruned to eliminate duplicates Z: 13 9.589 1.973 0.775 0.426 0.667 0.417 CA 1.280 13 residues pruned to eliminate duplicates Z: 16 24.661 2.091 0.620 0.860 1.000 0.867 CA 1.382 16 residues pruned to eliminate duplicates Z: 20 30.155 2.111 1.028 0.878 1.000 0.789 CA 1.173 19 residues pruned to eliminate duplicates Z: 12 17.254 1.961 0.551 0.856 1.000 0.909 CA 1.261 11 residues pruned to eliminate duplicates Z: 19 29.324 2.156 0.820 0.923 1.000 0.722 CA 1.238 19 residues pruned to eliminate duplicates Z: 13 19.011 1.871 0.583 0.846 1.000 0.750 CA 1.377 13 residues pruned to eliminate duplicates Z: 26 21.939 1.995 0.729 0.491 0.840 0.480 CA 1.527 20 residues pruned to eliminate duplicates Z: 41 19.536 1.848 0.489 0.626 0.775 0.550 CB 1.287 41 residues pruned to eliminate duplicates Z: 22 15.521 1.846 0.735 0.521 0.810 0.571 CB 1.279 22 residues pruned to eliminate duplicates Z: 11 18.940 2.155 0.492 0.671 1.000 0.400 CA 1.591 11 residues pruned to eliminate duplicates Z: 10 18.154 2.047 0.542 0.914 1.000 0.667 CB 1.356 10 residues pruned to eliminate duplicates Z: 18 22.338 2.015 0.799 0.550 1.000 0.471 CA 1.424 18 residues pruned to eliminate duplicates Z: 11 20.472 2.021 0.594 0.826 1.000 0.900 CA 1.515 11 residues pruned to eliminate duplicates Z: 12 10.336 1.855 0.415 0.665 0.909 0.545 CA 1.121 12 residues pruned to eliminate duplicates Z: 10 17.075 1.922 0.532 0.869 1.000 0.889 CA 1.412 10 residues pruned to eliminate duplicates Z: 12 7.509 1.969 0.249 0.539 0.636 0.455 CA 1.393 12 residues pruned to eliminate duplicates Z: 20 29.598 2.050 0.851 0.897 0.947 0.632 CA 1.352 20 residues pruned to eliminate duplicates Z: 13 20.226 1.926 0.554 0.897 1.000 0.667 CB 1.396 13 residues pruned to eliminate duplicates Z: 11 16.469 2.091 0.375 0.876 0.900 0.600 CA 1.462 11 residues pruned to eliminate duplicates Z: 10 21.721 2.077 0.696 0.883 1.000 1.000 CA 1.486 11 residues pruned to eliminate duplicates Z: 12 13.064 2.063 0.843 0.438 0.727 0.455 CA 1.518 13 residues pruned to eliminate duplicates Z: 11 19.991 2.058 0.683 0.888 1.000 1.000 CA 1.315 11 residues pruned to eliminate duplicates Z: 49 24.221 1.995 0.661 0.475 0.812 0.479 CB 1.332 49 residues pruned to eliminate duplicates Z: 16 23.980 2.000 0.751 0.825 1.000 0.667 CA 1.335 16 residues pruned to eliminate duplicates Z: 40 27.817 2.068 0.594 0.500 0.949 0.692 CB 1.425 12 residues pruned to eliminate duplicates Z: 20 33.854 2.107 1.021 0.895 0.947 0.632 CA 1.380 20 residues pruned to eliminate duplicates Z: 11 18.801 1.997 0.650 0.876 1.000 0.500 CB 1.311 11 residues pruned to eliminate duplicates Z: 15 23.012 2.075 0.640 0.845 0.929 0.929 CB 1.447 15 residues pruned to eliminate duplicates Z: 20 15.181 1.932 0.490 0.497 0.842 0.526 CB 1.441 Z: 12 8.726 1.918 0.542 0.393 0.818 0.727 CB 1.217 12 residues pruned to eliminate duplicates Z: 38 47.154 2.178 0.900 0.802 1.000 0.784 CA 1.439 36 residues pruned to eliminate duplicates Z: 15 23.563 1.942 1.134 0.856 0.857 0.714 CA 1.307 15 residues pruned to eliminate duplicates Z: 8 9.571 1.793 0.234 0.840 1.000 0.429 CA 1.220 8 residues pruned to eliminate duplicates Z: 12 12.651 2.025 0.601 0.415 0.909 0.636 CB 1.414 10 residues pruned to eliminate duplicates Z: 15 11.938 1.845 0.234 0.718 0.857 0.786 CB 1.343 15 residues pruned to eliminate duplicates Z: 9 15.750 1.988 0.711 0.847 0.875 0.500 CB 1.389 13 residues pruned to eliminate duplicates Z: 41 25.608 2.037 0.670 0.513 0.875 0.550 CB 1.344 41 residues pruned to eliminate duplicates Z: 20 24.415 2.094 0.739 0.896 0.947 0.684 CA 1.163 20 residues pruned to eliminate duplicates Z: 6 15.139 2.074 0.571 0.804 1.000 0.800 CB 1.593 6 residues pruned to eliminate duplicates Z: 19 32.998 2.170 0.913 0.941 1.000 0.611 CA 1.300 19 residues pruned to eliminate duplicates Z: 14 18.198 2.076 0.502 0.669 0.923 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 9 14.279 2.057 0.376 0.706 0.875 0.625 CB 1.690 8 residues pruned to eliminate duplicates Z: 7 8.006 1.723 0.513 0.551 0.833 0.500 CA 1.431 7 residues pruned to eliminate duplicates Z: 19 23.408 2.162 0.493 0.928 1.000 0.833 CA 1.196 19 residues pruned to eliminate duplicates Z: 21 29.631 2.052 0.829 0.863 1.000 0.850 CA 1.294 21 residues pruned to eliminate duplicates Z: 15 9.721 1.884 0.343 0.470 0.929 0.714 CA 1.141 17 residues pruned to eliminate duplicates Z: 13 14.842 1.802 0.405 0.867 1.000 0.750 CB 1.238 13 residues pruned to eliminate duplicates Z: 19 18.486 1.921 0.688 0.556 0.889 0.611 CB 1.432 16 residues pruned to eliminate duplicates Z: 19 21.925 1.930 0.959 0.507 0.944 0.667 CB 1.436 13 residues pruned to eliminate duplicates Z: 6 7.852 1.879 0.498 0.793 1.000 0.600 CA 0.965 6 residues pruned to eliminate duplicates Z: 11 12.295 1.894 0.404 0.597 0.900 0.500 CB 1.480 11 residues pruned to eliminate duplicates Z: 11 15.136 2.062 0.673 0.859 0.900 0.900 CA 1.134 11 residues pruned to eliminate duplicates Z: 16 12.810 1.844 0.609 0.474 1.000 0.667 CA 1.144 16 residues pruned to eliminate duplicates Z: 9 4.434 1.654 0.124 0.312 0.875 0.625 CB 1.186 Z: 16 15.983 1.959 0.639 0.573 0.933 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 23 11.800 1.819 0.369 0.564 0.773 0.364 CA 1.228 23 residues pruned to eliminate duplicates Z: 7 12.945 1.961 0.645 0.757 0.833 0.500 CB 1.563 7 residues pruned to eliminate duplicates Z: 12 21.454 1.904 0.846 0.889 1.000 0.727 CA 1.325 12 residues pruned to eliminate duplicates Z: 19 17.911 1.919 0.605 0.574 0.889 0.444 CA 1.435 20 residues pruned to eliminate duplicates Z: 13 17.544 1.896 0.745 0.885 1.000 0.917 CB 1.106 13 residues pruned to eliminate duplicates Z: 10 15.797 1.859 0.575 0.883 1.000 0.556 CB 1.300 11 residues pruned to eliminate duplicates Z: 10 12.240 1.748 0.524 0.818 0.889 0.556 CA 1.308 10 residues pruned to eliminate duplicates Z: 11 12.342 1.619 0.814 0.871 1.000 0.700 CA 0.970 11 residues pruned to eliminate duplicates Z: 12 5.205 1.691 -0.113 0.421 0.909 0.545 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 7.612 2.000 -0.004 0.735 1.000 1.000 CA 1.384 6 residues pruned to eliminate duplicates Z: 9 4.018 1.487 0.348 0.329 0.875 0.375 CA 0.977 Z: 9 10.196 1.873 0.474 0.842 0.750 0.375 CB 1.298 9 residues pruned to eliminate duplicates Z: 12 14.041 2.033 0.844 0.473 0.818 0.636 CB 1.419 12 residues pruned to eliminate duplicates Z: 55 28.566 1.995 0.583 0.490 0.907 0.537 CB 1.370 55 residues pruned to eliminate duplicates Z: 12 21.446 1.885 1.074 0.808 0.909 0.364 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 18.353 1.982 0.553 0.917 1.000 1.000 CB 1.330 11 residues pruned to eliminate duplicates Z: 8 8.714 1.696 0.456 0.545 1.000 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 7.233 1.802 0.616 0.378 0.889 0.556 CA 1.061 10 residues pruned to eliminate duplicates Z: 15 7.658 1.674 0.422 0.555 0.929 0.714 CB 0.878 Z: 10 4.104 1.702 0.272 0.284 0.667 0.333 CA 1.209 10 residues pruned to eliminate duplicates Z: 8 8.989 1.741 0.664 0.713 1.000 0.857 CB 0.967 Z: 14 17.640 1.999 0.514 0.675 1.000 0.769 CA 1.377 14 residues pruned to eliminate duplicates Z: 26 18.290 1.882 0.654 0.425 0.840 0.440 CB 1.513 17 residues pruned to eliminate duplicates Z: 7 5.979 1.457 0.623 0.851 0.833 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 17.106 1.823 0.886 0.863 1.000 0.714 CA 1.379 8 residues pruned to eliminate duplicates Z: 8 7.982 1.599 0.378 0.656 1.000 0.571 CA 1.185 17 residues pruned to eliminate duplicates Z: 20 15.327 1.828 0.560 0.595 0.895 0.684 CB 1.259 20 residues pruned to eliminate duplicates Z: 10 9.269 1.891 0.481 0.566 0.778 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 18 18.331 1.861 0.707 0.535 0.941 0.647 CB 1.437 17 residues pruned to eliminate duplicates Z: 8 11.401 1.952 0.519 0.721 0.857 0.571 CA 1.389 8 residues pruned to eliminate duplicates Z: 10 25.821 2.036 1.086 0.733 1.000 0.889 CA 1.644 10 residues pruned to eliminate duplicates Z: 16 8.603 1.608 0.636 0.511 0.867 0.800 CB 0.964 15 residues pruned to eliminate duplicates Z: 17 13.809 1.837 0.722 0.477 0.938 0.625 CA 1.192 17 residues pruned to eliminate duplicates Z: 17 34.136 1.996 1.105 0.930 1.000 0.375 CA 1.420 17 residues pruned to eliminate duplicates 9 1.822 1.509 0.602 0.505 1.000 0.500 CB 0.265 ? Z: 6 12.119 1.882 0.671 0.764 1.000 1.000 CA 1.364 6 residues pruned to eliminate duplicates Z: 16 15.315 1.917 0.546 0.794 0.867 0.600 CB 1.190 16 residues pruned to eliminate duplicates Z: 38 50.495 2.190 0.967 0.822 1.000 0.622 CA 1.457 39 residues pruned to eliminate duplicates Z: 10 10.964 1.864 0.657 0.527 1.000 0.889 CA 1.152 10 residues pruned to eliminate duplicates Z: 26 19.823 1.912 0.476 0.531 0.960 0.520 CB 1.419 26 residues pruned to eliminate duplicates Z: 6 6.559 1.690 0.397 0.564 1.000 0.800 CA 1.168 Z: 7 7.006 1.753 0.292 0.859 1.000 0.833 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 4.062 1.686 -0.003 0.569 0.800 0.400 CB 1.263 Z: 51 36.052 2.058 0.704 0.530 0.940 0.660 CA 1.502 62 residues pruned to eliminate duplicates Z: 20 28.381 2.131 0.738 0.887 1.000 0.632 CA 1.267 20 residues pruned to eliminate duplicates Z: 7 3.880 1.664 0.134 0.492 0.667 0.667 N 1.269 7 residues pruned to eliminate duplicates Z: 28 24.120 2.014 0.574 0.591 0.926 0.741 CB 1.450 28 residues pruned to eliminate duplicates Z: 6 6.340 1.599 0.487 0.770 0.800 0.600 CA 1.174 8 residues pruned to eliminate duplicates Z: 10 24.236 2.020 0.850 0.759 1.000 0.889 CA 1.717 10 residues pruned to eliminate duplicates Z: 7 9.539 1.939 0.457 0.715 0.833 0.667 CA 1.362 7 residues pruned to eliminate duplicates Z: 11 15.656 2.062 0.467 0.905 1.000 1.000 CA 1.164 11 residues pruned to eliminate duplicates Z: 31 25.507 1.940 0.626 0.703 0.933 0.600 CB 1.315 30 residues pruned to eliminate duplicates Z: 7 3.921 1.808 -0.512 0.741 1.000 0.833 C 1.464 7 residues pruned to eliminate duplicates Z: 7 5.915 1.595 0.056 0.627 1.000 0.500 CB 1.273 Z: 21 32.662 1.978 1.090 0.915 1.000 0.350 CA 1.249 21 residues pruned to eliminate duplicates Z: 16 24.848 2.156 0.562 0.915 0.933 0.867 CA 1.443 16 residues pruned to eliminate duplicates Z: 10 20.665 2.104 0.563 0.884 1.000 0.222 CA 1.513 10 residues pruned to eliminate duplicates Z: 10 9.332 1.740 0.771 0.570 0.778 0.667 CA 1.213 10 residues pruned to eliminate duplicates Z: 30 24.599 2.058 0.501 0.540 1.000 0.586 CB 1.422 30 residues pruned to eliminate duplicates Z: 33 15.187 1.820 0.537 0.425 0.750 0.406 CB 1.383 33 residues pruned to eliminate duplicates Z: 9 11.594 2.108 0.655 0.438 0.875 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 3.805 1.502 0.344 0.363 0.625 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 16 9.259 1.801 0.441 0.370 0.933 0.533 CA 1.135 16 residues pruned to eliminate duplicates Z: 11 18.299 2.052 0.487 0.845 1.000 0.500 CA 1.411 11 residues pruned to eliminate duplicates Z: 11 7.245 1.692 0.177 0.725 0.900 0.700 CA 1.044 11 residues pruned to eliminate duplicates Z: 12 14.601 2.102 0.548 0.538 0.909 0.727 CB 1.434 13 residues pruned to eliminate duplicates Z: 12 8.734 1.669 0.430 0.679 0.909 0.636 CA 1.029 12 residues pruned to eliminate duplicates Z: 9 7.510 1.717 0.807 0.479 0.875 0.750 CB 0.999 Z: 6 11.718 2.009 0.432 0.765 1.000 0.600 CB 1.440 6 residues pruned to eliminate duplicates Z: 10 7.317 1.496 0.298 0.775 1.000 0.667 CA 0.985 10 residues pruned to eliminate duplicates Z: 19 17.142 1.882 0.646 0.639 0.889 0.500 CA 1.288 19 residues pruned to eliminate duplicates Z: 10 11.229 1.940 0.281 0.712 0.889 0.444 CB 1.398 10 residues pruned to eliminate duplicates Z: 14 5.489 1.615 0.582 0.368 0.692 0.462 CA 0.991 14 residues pruned to eliminate duplicates Z: 9 12.202 1.998 0.440 0.692 0.875 0.625 CB 1.437 9 residues pruned to eliminate duplicates Z: 62 40.107 2.073 0.612 0.699 0.902 0.508 CA 1.421 62 residues pruned to eliminate duplicates Z: 18 36.495 2.232 1.031 0.943 0.941 0.647 CA 1.438 18 residues pruned to eliminate duplicates 6 1.784 1.511 0.816 0.100 0.400 0.200 CA 1.211 ? Z: 17 13.103 1.754 0.285 0.680 1.000 0.812 CB 1.232 17 residues pruned to eliminate duplicates Z: 10 23.240 2.104 0.796 0.917 1.000 0.889 CA 1.447 10 residues pruned to eliminate duplicates Z: 17 11.728 1.854 0.636 0.443 0.875 0.500 CA 1.172 17 residues pruned to eliminate duplicates Z: 17 36.675 2.189 1.009 0.926 1.000 0.750 CB 1.462 17 residues pruned to eliminate duplicates Z: 8 2.902 1.612 -0.242 0.505 0.714 0.429 CB 1.250 8 residues pruned to eliminate duplicates Z: 41 20.892 1.974 0.549 0.432 0.900 0.600 CB 1.288 41 residues pruned to eliminate duplicates Z: 6 3.097 1.648 0.158 0.499 0.800 0.600 CB 0.909 6 residues pruned to eliminate duplicates Z: 21 32.858 2.157 0.790 0.812 1.000 0.550 CA 1.451 21 residues pruned to eliminate duplicates Z: 14 11.773 1.882 0.745 0.478 0.769 0.538 CA 1.322 12 residues pruned to eliminate duplicates Z: 11 16.141 1.993 0.736 0.670 0.800 0.500 CA 1.577 9 residues pruned to eliminate duplicates Z: 6 6.902 2.026 0.236 0.567 0.800 0.400 CB 1.443 6 residues pruned to eliminate duplicates Z: 23 16.319 1.887 0.685 0.396 0.909 0.500 CB 1.342 23 residues pruned to eliminate duplicates Z: 9 12.427 1.982 0.371 0.826 0.875 0.500 CB 1.393 9 residues pruned to eliminate duplicates Z: 31 27.645 2.033 0.724 0.628 0.900 0.600 CA 1.419 32 residues pruned to eliminate duplicates Z: 27 19.882 1.999 0.741 0.520 0.846 0.615 CB 1.297 27 residues pruned to eliminate duplicates Z: 6 2.883 1.304 0.855 0.424 0.800 0.400 CB 0.721 Z: 9 3.149 1.401 -0.012 0.580 0.750 0.500 CA 0.993 Z: 21 18.062 2.079 0.560 0.468 0.850 0.600 CB 1.514 21 residues pruned to eliminate duplicates Z: 8 8.529 1.826 0.700 0.438 0.857 0.571 CB 1.292 8 residues pruned to eliminate duplicates Z: 6 3.675 1.534 0.380 0.300 0.800 0.400 O 1.213 Z: 13 10.777 1.745 0.530 0.480 1.000 0.500 CB 1.189 13 residues pruned to eliminate duplicates Z: 10 17.179 1.848 0.821 0.867 1.000 0.778 CA 1.244 10 residues pruned to eliminate duplicates Z: 9 7.193 1.740 0.224 0.502 1.000 0.750 CA 1.191 9 residues pruned to eliminate duplicates Z: 10 14.565 2.084 0.692 0.457 0.889 0.556 CB 1.618 10 residues pruned to eliminate duplicates Z: 13 7.391 1.908 0.169 0.430 0.833 0.417 CA 1.234 14 residues pruned to eliminate duplicates Z: 14 8.328 1.690 0.565 0.418 0.846 0.615 CB 1.125 14 residues pruned to eliminate duplicates Z: 17 19.952 2.092 0.600 0.586 0.938 0.500 CB 1.464 17 residues pruned to eliminate duplicates Z: 55 40.805 2.016 0.714 0.732 0.981 0.741 CA 1.330 55 residues pruned to eliminate duplicates Z: 6 6.523 1.767 0.309 0.742 1.000 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 9 4.533 1.499 0.603 0.417 0.875 0.750 N 0.831 5 residues pruned to eliminate duplicates Z: 19 18.689 1.814 0.517 0.662 1.000 0.667 CA 1.377 18 residues pruned to eliminate duplicates Z: 20 18.068 1.990 0.606 0.537 0.895 0.632 CB 1.398 20 residues pruned to eliminate duplicates Z: 8 6.954 1.762 0.055 0.903 1.000 1.000 CA 1.008 8 residues pruned to eliminate duplicates Z: 52 47.167 2.141 0.827 0.715 0.902 0.608 CA 1.540 52 residues pruned to eliminate duplicates Z: 23 21.587 1.951 0.786 0.537 0.909 0.500 CB 1.402 23 residues pruned to eliminate duplicates Z: 35 27.624 2.009 0.608 0.604 0.882 0.500 CB 1.505 35 residues pruned to eliminate duplicates Z: 10 4.304 1.815 0.271 0.227 0.778 0.333 CB 1.100 10 residues pruned to eliminate duplicates Z: 17 26.229 2.122 0.490 0.911 1.000 0.875 CB 1.471 17 residues pruned to eliminate duplicates Z: 10 15.916 1.952 0.485 0.912 1.000 0.778 CB 1.296 10 residues pruned to eliminate duplicates Z: 10 5.093 1.625 0.069 0.735 0.889 0.889 CB 0.891 Z: 10 5.221 1.739 0.242 0.380 0.889 0.222 CB 1.030 10 residues pruned to eliminate duplicates Z: 19 30.163 2.112 0.942 0.912 1.000 0.722 CA 1.228 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 17.192 1.910 0.521 0.508 0.900 0.450 CB 1.459 22 residues pruned to eliminate duplicates Z: 12 15.825 1.818 1.012 0.711 1.000 0.727 CA 1.077 12 residues pruned to eliminate duplicates Z: 18 18.661 1.895 0.711 0.600 0.941 0.588 CA 1.348 18 residues pruned to eliminate duplicates Z: 9 14.720 1.886 0.880 0.851 0.875 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 18 19.803 1.944 0.725 0.579 0.941 0.529 CB 1.411 18 residues pruned to eliminate duplicates Z: 27 16.473 1.851 0.669 0.454 0.885 0.385 CB 1.239 27 residues pruned to eliminate duplicates Z: 24 19.983 1.837 0.678 0.587 0.913 0.609 CB 1.362 24 residues pruned to eliminate duplicates Z: 19 20.179 1.957 0.656 0.566 0.944 0.611 CB 1.457 19 residues pruned to eliminate duplicates Z: 10 18.633 1.938 1.074 0.670 1.000 0.444 CA 1.321 10 residues pruned to eliminate duplicates Z: 17 22.948 1.996 0.729 0.596 1.000 0.562 CA 1.517 17 residues pruned to eliminate duplicates Z: 41 23.736 2.057 0.433 0.502 0.900 0.500 CB 1.412 41 residues pruned to eliminate duplicates Z: 6 4.459 1.862 0.930 0.295 0.600 0.400 C 1.163 6 residues pruned to eliminate duplicates Z: 18 9.359 1.839 0.711 0.287 0.824 0.529 CB 1.113 18 residues pruned to eliminate duplicates Z: 13 9.933 2.027 0.530 0.404 0.833 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 35 25.469 1.998 0.762 0.507 0.912 0.559 CB 1.351 35 residues pruned to eliminate duplicates Z: 18 11.246 1.902 0.670 0.343 0.882 0.529 CB 1.155 18 residues pruned to eliminate duplicates Z: 10 16.470 2.170 0.756 0.459 0.889 0.556 CA 1.691 10 residues pruned to eliminate duplicates Z: 35 24.019 2.017 0.671 0.510 0.853 0.588 CB 1.419 35 residues pruned to eliminate duplicates Z: 25 22.759 2.038 0.713 0.511 0.917 0.583 CB 1.435 25 residues pruned to eliminate duplicates Z: 27 17.822 2.002 0.632 0.478 0.846 0.423 CB 1.293 27 residues pruned to eliminate duplicates Z: 13 20.337 2.207 0.528 0.645 0.917 0.583 CA 1.659 13 residues pruned to eliminate duplicates Z: 26 16.921 1.994 0.469 0.473 0.880 0.440 CA 1.349 26 residues pruned to eliminate duplicates Z: 14 22.289 2.173 0.699 0.615 0.923 0.615 CA 1.627 14 residues pruned to eliminate duplicates Z: 21 17.338 2.014 0.712 0.467 0.950 0.550 CA 1.224 21 residues pruned to eliminate duplicates Z: 18 19.004 2.010 0.718 0.512 1.000 0.588 CB 1.320 18 residues pruned to eliminate duplicates Z: 30 27.752 2.049 0.768 0.560 0.966 0.655 CB 1.389 30 residues pruned to eliminate duplicates Z: 12 17.947 1.979 0.463 0.869 1.000 0.818 CA 1.366 12 residues pruned to eliminate duplicates Z: 23 20.087 2.032 0.561 0.531 0.955 0.591 CA 1.372 23 residues pruned to eliminate duplicates Z: 30 21.156 2.016 0.569 0.532 0.897 0.552 CA 1.342 30 residues pruned to eliminate duplicates Z: 30 20.146 2.042 0.543 0.474 0.931 0.621 CB 1.310 30 residues pruned to eliminate duplicates Z: 28 26.628 2.050 0.684 0.530 1.000 0.741 CA 1.441 28 residues pruned to eliminate duplicates Z: 21 23.326 2.057 0.874 0.478 0.950 0.600 CA 1.456 21 residues pruned to eliminate duplicates Z: 28 24.716 2.025 0.716 0.586 0.889 0.630 CA 1.418 28 residues pruned to eliminate duplicates Z: 30 25.037 2.042 0.637 0.576 0.931 0.621 CA 1.387 30 residues pruned to eliminate duplicates Z: 7 4.989 1.755 0.735 0.239 0.833 0.500 CA 1.086 7 residues pruned to eliminate duplicates Z: 27 23.052 1.986 0.620 0.616 0.962 0.577 CB 1.309 27 residues pruned to eliminate duplicates Z: 41 25.829 2.062 0.536 0.479 0.950 0.500 CB 1.386 41 residues pruned to eliminate duplicates Z: 28 23.083 2.027 0.620 0.511 0.963 0.704 CB 1.390 28 residues pruned to eliminate duplicates Z: 30 25.339 2.055 0.627 0.556 0.931 0.655 CB 1.431 30 residues pruned to eliminate duplicates Z: 16 16.471 1.974 0.633 0.527 0.933 0.600 CB 1.376 16 residues pruned to eliminate duplicates Z: 30 26.308 2.046 0.681 0.541 0.966 0.552 CB 1.413 30 residues pruned to eliminate duplicates Z: 40 25.535 2.082 0.623 0.461 0.923 0.590 CB 1.364 40 residues pruned to eliminate duplicates Z: 30 23.419 2.053 0.535 0.552 0.931 0.690 CB 1.409 30 residues pruned to eliminate duplicates Z: 30 22.933 2.045 0.447 0.553 0.966 0.483 CA 1.416 30 residues pruned to eliminate duplicates Z: 30 23.563 2.029 0.623 0.529 0.931 0.655 CB 1.386 30 residues pruned to eliminate duplicates Z: 30 24.006 2.029 0.599 0.545 0.931 0.621 CB 1.413 30 residues pruned to eliminate duplicates Z: 8 4.877 1.740 0.295 0.375 0.714 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 12 9.932 2.095 0.496 0.302 0.818 0.364 CA 1.456 12 residues pruned to eliminate duplicates Z: 6 4.273 1.552 0.455 0.470 0.800 0.000 CB 1.091 6 residues pruned to eliminate duplicates Z: 13 13.153 1.976 0.914 0.404 0.750 0.333 CA 1.480 12 residues pruned to eliminate duplicates Z: 7 5.749 1.876 0.770 0.235 0.667 0.333 CA 1.442 7 residues pruned to eliminate duplicates Z: 12 13.746 2.099 0.853 0.373 0.818 0.545 CA 1.492 12 residues pruned to eliminate duplicates Z: 14 12.103 2.024 0.464 0.395 0.846 0.538 CA 1.496 12 residues pruned to eliminate duplicates Z: 16 12.392 1.823 0.431 0.665 0.800 0.600 CB 1.317 16 residues pruned to eliminate duplicates Z: 26 17.014 2.019 0.632 0.492 0.840 0.520 CA 1.239 27 residues pruned to eliminate duplicates Z: 11 22.707 2.125 0.755 0.911 1.000 0.700 CA 1.365 11 residues pruned to eliminate duplicates Z: 17 13.074 1.930 0.616 0.602 0.812 0.500 CA 1.171 17 residues pruned to eliminate duplicates Z: 13 17.593 2.017 0.684 0.765 0.833 0.333 CA 1.419 13 residues pruned to eliminate duplicates Z: 26 18.776 1.972 0.543 0.524 0.840 0.480 CA 1.434 26 residues pruned to eliminate duplicates Z: 17 20.041 2.083 0.502 0.659 0.938 0.438 CB 1.473 17 residues pruned to eliminate duplicates Z: 24 24.487 2.059 0.658 0.642 0.870 0.304 CA 1.506 24 residues pruned to eliminate duplicates Z: 11 13.876 1.943 0.457 0.605 0.900 0.400 CB 1.557 11 residues pruned to eliminate duplicates Z: 30 24.388 2.046 0.559 0.561 0.897 0.448 CB 1.492 30 residues pruned to eliminate duplicates Z: 31 21.152 1.928 0.487 0.583 0.933 0.433 CB 1.333 31 residues pruned to eliminate duplicates Z: 31 19.977 1.987 0.571 0.508 0.800 0.433 CB 1.449 31 residues pruned to eliminate duplicates Z: 28 21.730 2.043 0.611 0.594 0.852 0.556 CB 1.362 28 residues pruned to eliminate duplicates Z: 48 25.545 1.946 0.519 0.499 0.957 0.532 CA 1.318 48 residues pruned to eliminate duplicates Z: 24 19.815 1.971 0.584 0.507 0.913 0.435 CB 1.440 24 residues pruned to eliminate duplicates Z: 47 30.495 1.979 0.645 0.533 0.935 0.565 CB 1.430 47 residues pruned to eliminate duplicates Z: 13 7.758 1.671 0.375 0.574 0.833 0.417 CA 1.089 13 residues pruned to eliminate duplicates Z: 47 29.352 1.984 0.638 0.530 0.935 0.522 CB 1.383 47 residues pruned to eliminate duplicates Z: 22 18.619 1.991 0.648 0.517 0.857 0.571 CA 1.421 22 residues pruned to eliminate duplicates Z: 31 23.387 1.997 0.563 0.580 0.900 0.467 CB 1.408 31 residues pruned to eliminate duplicates Z: 20 23.808 2.044 0.754 0.552 1.000 0.684 CB 1.448 20 residues pruned to eliminate duplicates Z: 26 25.845 2.102 0.645 0.581 0.920 0.600 CB 1.504 26 residues pruned to eliminate duplicates Z: 23 16.020 1.923 0.620 0.482 0.818 0.545 CB 1.364 23 residues pruned to eliminate duplicates Z: 49 25.748 1.944 0.525 0.509 0.917 0.562 CB 1.355 49 residues pruned to eliminate duplicates Z: 31 24.430 2.036 0.516 0.569 0.933 0.533 CB 1.448 31 residues pruned to eliminate duplicates Z: 48 27.406 1.956 0.610 0.520 0.894 0.553 CA 1.392 48 residues pruned to eliminate duplicates Z: 49 27.232 1.948 0.651 0.486 0.875 0.604 CA 1.417 49 residues pruned to eliminate duplicates Z: 38 24.126 1.961 0.665 0.457 0.946 0.649 CA 1.343 38 residues pruned to eliminate duplicates Z: 20 11.837 1.872 0.589 0.397 0.947 0.579 CA 1.075 20 residues pruned to eliminate duplicates Z: 27 21.750 1.983 0.605 0.505 0.962 0.538 CB 1.386 27 residues pruned to eliminate duplicates Z: 17 10.454 1.831 0.518 0.348 0.938 0.562 CA 1.183 17 residues pruned to eliminate duplicates Z: 48 28.628 1.947 0.549 0.525 0.979 0.532 CB 1.380 48 residues pruned to eliminate duplicates Z: 16 12.589 1.843 0.551 0.450 1.000 0.733 CA 1.196 16 residues pruned to eliminate duplicates Z: 16 10.623 1.889 0.519 0.394 0.933 0.667 CA 1.145 16 residues pruned to eliminate duplicates Z: 15 9.011 1.849 0.551 0.329 0.929 0.571 CA 1.091 15 residues pruned to eliminate duplicates Z: 16 11.681 1.828 0.640 0.353 1.000 0.533 CA 1.180 16 residues pruned to eliminate duplicates Z: 16 13.018 1.792 0.677 0.435 1.000 0.867 CA 1.197 16 residues pruned to eliminate duplicates Z: 14 10.937 1.956 0.358 0.432 0.923 0.692 CA 1.328 14 residues pruned to eliminate duplicates Z: 47 27.958 1.963 0.650 0.503 0.913 0.565 CB 1.389 47 residues pruned to eliminate duplicates Z: 16 10.680 1.849 0.700 0.407 0.933 0.800 CA 1.036 16 residues pruned to eliminate duplicates Z: 17 10.194 1.768 0.539 0.422 0.938 0.438 CA 1.084 17 residues pruned to eliminate duplicates Z: 16 10.299 1.863 0.575 0.411 0.933 0.533 CA 1.066 16 residues pruned to eliminate duplicates Z: 16 13.443 1.843 0.631 0.524 1.000 0.533 CA 1.128 16 residues pruned to eliminate duplicates Z: 48 24.680 1.939 0.637 0.487 0.872 0.553 CB 1.318 48 residues pruned to eliminate duplicates Z: 17 11.544 1.758 0.730 0.432 0.938 0.750 CA 1.086 17 residues pruned to eliminate duplicates Z: 8 8.491 1.754 0.703 0.430 0.857 0.714 CA 1.348 8 residues pruned to eliminate duplicates Z: 8 7.067 1.744 0.486 0.463 0.857 0.571 CA 1.248 8 residues pruned to eliminate duplicates Z: 33 14.690 1.883 0.407 0.460 0.781 0.562 CB 1.306 33 residues pruned to eliminate duplicates Z: 25 19.866 2.011 0.578 0.435 0.917 0.583 CB 1.491 25 residues pruned to eliminate duplicates Z: 46 21.641 1.943 0.528 0.574 0.778 0.489 CB 1.301 46 residues pruned to eliminate duplicates Z: 24 20.693 2.025 0.668 0.479 0.870 0.478 CB 1.500 24 residues pruned to eliminate duplicates Z: 11 6.733 1.665 0.342 0.356 0.900 0.600 CA 1.237 11 residues pruned to eliminate duplicates Z: 28 20.171 1.966 0.716 0.410 0.889 0.519 CB 1.422 28 residues pruned to eliminate duplicates Z: 35 23.057 1.971 0.619 0.522 0.824 0.559 CA 1.473 35 residues pruned to eliminate duplicates Z: 46 29.904 1.982 0.617 0.594 0.867 0.489 CB 1.467 46 residues pruned to eliminate duplicates Z: 6 4.775 1.969 0.262 0.519 0.800 0.400 CA 1.055 6 residues pruned to eliminate duplicates Z: 20 20.242 2.062 0.689 0.464 0.947 0.474 CA 1.460 20 residues pruned to eliminate duplicates Z: 23 15.051 1.998 0.529 0.380 0.818 0.500 CB 1.458 23 residues pruned to eliminate duplicates Z: 32 23.373 1.971 0.630 0.566 0.806 0.516 CA 1.520 32 residues pruned to eliminate duplicates Z: 25 22.041 2.057 0.631 0.462 0.917 0.625 CA 1.521 25 residues pruned to eliminate duplicates Z: 21 20.527 1.979 0.758 0.578 0.850 0.400 CB 1.441 21 residues pruned to eliminate duplicates Z: 45 24.187 1.939 0.545 0.585 0.818 0.477 CB 1.371 45 residues pruned to eliminate duplicates Z: 46 22.837 1.876 0.530 0.587 0.822 0.600 CB 1.327 46 residues pruned to eliminate duplicates Z: 16 15.954 2.117 0.597 0.335 0.933 0.533 CB 1.563 16 residues pruned to eliminate duplicates Z: 36 23.042 2.001 0.605 0.561 0.886 0.457 CB 1.290 36 residues pruned to eliminate duplicates Z: 22 20.291 1.973 0.634 0.584 0.905 0.476 CA 1.400 22 residues pruned to eliminate duplicates Z: 23 18.816 2.051 0.603 0.465 0.818 0.500 CA 1.545 23 residues pruned to eliminate duplicates Z: 13 14.542 2.082 0.869 0.424 0.750 0.667 CB 1.556 13 residues pruned to eliminate duplicates Z: 12 19.499 2.164 0.849 0.477 0.909 0.727 CB 1.654 12 residues pruned to eliminate duplicates Z: 21 18.797 1.947 0.819 0.559 0.850 0.450 CB 1.318 21 residues pruned to eliminate duplicates Z: 47 28.232 1.912 0.691 0.569 0.913 0.565 CB 1.319 47 residues pruned to eliminate duplicates Z: 21 22.678 2.034 0.632 0.578 1.000 0.600 CA 1.417 21 residues pruned to eliminate duplicates Z: 21 16.793 2.033 0.650 0.548 0.800 0.500 CA 1.335 21 residues pruned to eliminate duplicates Z: 21 20.156 2.049 0.678 0.514 0.900 0.500 CA 1.435 21 residues pruned to eliminate duplicates Z: 27 22.087 1.998 0.619 0.539 0.962 0.500 CA 1.341 27 residues pruned to eliminate duplicates Z: 22 18.021 1.889 0.679 0.626 0.905 0.571 CB 1.217 22 residues pruned to eliminate duplicates Z: 35 28.392 2.040 0.761 0.584 0.882 0.441 CA 1.418 35 residues pruned to eliminate duplicates Z: 46 31.513 2.001 0.670 0.556 0.933 0.533 CB 1.427 46 residues pruned to eliminate duplicates Z: 36 28.614 2.021 0.622 0.628 0.971 0.657 CB 1.347 36 residues pruned to eliminate duplicates Z: 17 14.756 1.941 0.659 0.582 0.875 0.500 CB 1.210 17 residues pruned to eliminate duplicates Z: 35 27.075 2.027 0.549 0.595 0.971 0.588 CB 1.391 35 residues pruned to eliminate duplicates Z: 17 13.820 1.981 0.436 0.573 0.875 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 47 30.513 1.967 0.701 0.570 0.870 0.587 CB 1.445 47 residues pruned to eliminate duplicates Z: 13 16.264 1.882 0.597 0.842 1.000 0.750 CB 1.164 13 residues pruned to eliminate duplicates Z: 59 30.536 1.955 0.538 0.501 0.914 0.466 CB 1.458 59 residues pruned to eliminate duplicates Z: 18 14.342 1.856 0.703 0.588 0.765 0.412 CB 1.322 18 residues pruned to eliminate duplicates Z: 17 14.668 1.950 0.662 0.604 0.875 0.312 CB 1.171 17 residues pruned to eliminate duplicates Z: 37 20.596 2.036 0.482 0.535 0.806 0.444 CB 1.365 37 residues pruned to eliminate duplicates Z: 26 22.970 1.952 0.852 0.493 0.880 0.520 CB 1.454 26 residues pruned to eliminate duplicates Z: 14 14.422 1.995 0.582 0.442 0.846 0.692 N 1.590 14 residues pruned to eliminate duplicates Z: 13 18.732 2.019 0.868 0.470 0.917 0.833 N 1.612 13 residues pruned to eliminate duplicates Z: 12 13.518 2.050 0.620 0.474 0.818 0.727 CB 1.540 12 residues pruned to eliminate duplicates Z: 27 22.330 1.992 0.723 0.510 0.885 0.500 CB 1.428 27 residues pruned to eliminate duplicates Z: 12 18.856 2.008 0.844 0.558 0.909 0.909 CB 1.595 12 residues pruned to eliminate duplicates Z: 13 14.394 1.935 0.755 0.453 0.833 0.667 N 1.541 13 residues pruned to eliminate duplicates Z: 13 15.046 2.034 0.678 0.499 0.917 0.750 CB 1.390 13 residues pruned to eliminate duplicates Z: 28 20.224 1.934 0.621 0.506 0.889 0.556 CB 1.387 28 residues pruned to eliminate duplicates Z: 17 12.105 1.868 0.686 0.403 0.750 0.562 CB 1.419 17 residues pruned to eliminate duplicates Z: 12 13.845 2.057 0.583 0.521 0.818 0.818 CB 1.534 12 residues pruned to eliminate duplicates Z: 13 14.340 2.004 0.651 0.411 0.917 0.750 CA 1.498 13 residues pruned to eliminate duplicates Z: 21 14.576 1.935 0.367 0.468 0.950 0.850 CA 1.339 31 residues pruned to eliminate duplicates 6 1.252 1.389 -0.101 0.281 0.800 0.400 CB 0.717 ? Z: 8 6.027 1.568 0.333 0.583 1.000 0.857 CA 1.006 8 residues pruned to eliminate duplicates Z: 19 7.500 1.688 0.411 0.403 0.889 0.611 CB 0.925 19 residues pruned to eliminate duplicates Z: 63 42.482 2.050 0.696 0.688 0.935 0.694 CB 1.397 63 residues pruned to eliminate duplicates Z: 54 46.835 2.070 0.876 0.715 0.943 0.566 CB 1.446 54 residues pruned to eliminate duplicates Z: 13 13.093 1.814 0.543 0.620 1.000 0.833 CB 1.206 13 residues pruned to eliminate duplicates Z: 76 44.636 2.063 0.726 0.641 0.893 0.667 CB 1.419 76 residues pruned to eliminate duplicates Z: 64 44.610 2.080 0.668 0.690 0.937 0.635 CA 1.453 64 residues pruned to eliminate duplicates Z: 31 30.812 1.994 0.796 0.713 0.967 0.800 CB 1.340 31 residues pruned to eliminate duplicates Z: 53 45.724 2.091 0.848 0.729 0.923 0.635 CA 1.446 53 residues pruned to eliminate duplicates Z: 39 46.747 2.186 0.822 0.800 0.974 0.684 CA 1.504 39 residues pruned to eliminate duplicates Z: 38 53.230 2.220 0.977 0.830 1.000 0.757 CA 1.499 38 residues pruned to eliminate duplicates Z: 49 50.535 2.197 0.804 0.761 0.917 0.667 CA 1.592 49 residues pruned to eliminate duplicates Z: 19 29.199 2.131 1.122 0.735 0.889 0.611 CA 1.386 19 residues pruned to eliminate duplicates Z: 48 30.046 2.000 0.705 0.584 0.830 0.574 CB 1.429 48 residues pruned to eliminate duplicates Z: 48 43.664 2.149 0.748 0.747 0.915 0.617 CB 1.487 48 residues pruned to eliminate duplicates Z: 15 32.816 2.175 0.923 0.906 1.000 0.643 CA 1.492 15 residues pruned to eliminate duplicates Z: 48 49.008 2.200 0.834 0.761 0.894 0.511 CA 1.572 48 residues pruned to eliminate duplicates Z: 59 46.304 2.027 0.877 0.701 0.931 0.586 CB 1.429 59 residues pruned to eliminate duplicates Z: 16 34.392 2.150 0.893 0.856 1.000 0.667 CB 1.608 16 residues pruned to eliminate duplicates Z: 52 49.130 2.085 0.917 0.754 0.941 0.627 CA 1.458 52 residues pruned to eliminate duplicates Z: 49 47.863 2.173 0.785 0.753 0.938 0.625 CA 1.516 49 residues pruned to eliminate duplicates Z: 49 47.405 2.169 0.822 0.744 0.896 0.500 CA 1.553 49 residues pruned to eliminate duplicates Z: 48 49.147 2.186 0.865 0.753 0.894 0.617 CB 1.570 48 residues pruned to eliminate duplicates Z: 38 55.001 2.213 1.052 0.828 1.000 0.757 CA 1.499 38 residues pruned to eliminate duplicates Z: 49 45.497 2.176 0.741 0.739 0.938 0.625 CA 1.493 49 residues pruned to eliminate duplicates Z: 29 33.203 2.112 0.831 0.690 0.929 0.750 CA 1.468 29 residues pruned to eliminate duplicates Z: 45 41.331 2.117 0.871 0.680 0.955 0.682 CA 1.396 45 residues pruned to eliminate duplicates Z: 39 43.487 2.136 0.916 0.752 0.974 0.711 CA 1.414 39 residues pruned to eliminate duplicates Z: 27 32.217 2.126 0.829 0.692 0.923 0.577 CA 1.476 27 residues pruned to eliminate duplicates Z: 28 30.980 2.114 0.687 0.710 1.000 0.667 CA 1.382 28 residues pruned to eliminate duplicates Z: 38 45.782 2.205 0.902 0.790 0.973 0.622 CA 1.430 38 residues pruned to eliminate duplicates Z: 48 47.115 2.182 0.805 0.753 0.936 0.702 CA 1.488 48 residues pruned to eliminate duplicates Z: 41 46.039 2.186 0.850 0.778 0.975 0.750 CA 1.445 41 residues pruned to eliminate duplicates Z: 63 47.541 2.085 0.748 0.701 0.952 0.661 CA 1.450 63 residues pruned to eliminate duplicates Z: 35 33.468 2.160 0.748 0.675 0.853 0.559 CA 1.517 35 residues pruned to eliminate duplicates Z: 64 46.496 2.062 0.763 0.691 0.937 0.571 CA 1.445 64 residues pruned to eliminate duplicates Z: 49 52.929 2.166 0.930 0.776 0.938 0.688 CA 1.528 49 residues pruned to eliminate duplicates Z: 20 36.806 2.168 1.087 0.884 1.000 0.579 CA 1.348 20 residues pruned to eliminate duplicates Z: 49 48.644 2.174 0.791 0.762 0.917 0.583 CB 1.559 49 residues pruned to eliminate duplicates Z: 19 34.247 2.160 1.078 0.905 0.944 0.722 CA 1.355 19 residues pruned to eliminate duplicates Z: 37 37.199 2.109 0.888 0.661 0.917 0.444 CA 1.462 37 residues pruned to eliminate duplicates Z: 19 33.530 2.187 1.055 0.939 1.000 0.611 CA 1.222 19 residues pruned to eliminate duplicates Z: 54 47.827 2.092 0.857 0.704 0.962 0.660 CA 1.459 54 residues pruned to eliminate duplicates Z: 38 54.949 2.216 1.040 0.806 1.000 0.486 CA 1.530 38 residues pruned to eliminate duplicates Z: 50 52.225 2.144 0.962 0.723 0.959 0.551 CA 1.512 50 residues pruned to eliminate duplicates Z: 36 33.595 2.113 0.699 0.652 0.886 0.371 CA 1.550 36 residues pruned to eliminate duplicates Z: 49 50.977 2.171 0.926 0.741 0.917 0.500 CB 1.547 49 residues pruned to eliminate duplicates Z: 34 40.381 2.052 0.902 0.730 0.970 0.394 CA 1.510 34 residues pruned to eliminate duplicates Z: 11 13.730 2.091 0.531 0.606 0.800 0.300 CB 1.532 11 residues pruned to eliminate duplicates Z: 9 18.078 1.996 0.742 0.586 1.000 0.375 CB 1.692 9 residues pruned to eliminate duplicates Z: 8 16.572 1.964 0.722 0.737 1.000 0.286 CB 1.497 8 residues pruned to eliminate duplicates Z: 8 15.761 1.984 0.642 0.729 1.000 0.714 CB 1.488 8 residues pruned to eliminate duplicates Z: 48 51.769 2.162 0.877 0.758 0.957 0.553 CA 1.545 48 residues pruned to eliminate duplicates Z: 14 8.535 1.819 0.443 0.449 0.769 0.385 CB 1.236 14 residues pruned to eliminate duplicates Z: 9 16.794 2.117 0.741 0.642 0.875 0.625 CB 1.613 9 residues pruned to eliminate duplicates 240 residues left after pruning, divided into chains as follows: A: 6 B: 57 C: 61 D: 116 CC for partial structure against native data = 42.59 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.382, Connect. = 0.684 for dens.mod. cycle 1 = 0.303, Contrast = 0.439, Connect. = 0.711 for dens.mod. cycle 2 = 0.303, Contrast = 0.535, Connect. = 0.748 for dens.mod. cycle 3 = 0.303, Contrast = 0.535, Connect. = 0.747 for dens.mod. cycle 4 = 0.303, Contrast = 0.546, Connect. = 0.748 for dens.mod. cycle 5 = 0.303, Contrast = 0.547, Connect. = 0.749 for dens.mod. cycle 6 = 0.303, Contrast = 0.552, Connect. = 0.750 for dens.mod. cycle 7 = 0.303, Contrast = 0.553, Connect. = 0.751 for dens.mod. cycle 8 = 0.303, Contrast = 0.556, Connect. = 0.751 for dens.mod. cycle 9 = 0.303, Contrast = 0.556, Connect. = 0.752 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.36 - 3.45 - 3.00 - 2.72 - 2.52 - 2.37 - 2.25 - 2.14 - 2.03 - 1.92 0.682 0.676 0.696 0.682 0.671 0.670 0.642 0.624 0.644 0.544 0.822 0.813 0.858 0.845 0.836 0.844 0.854 0.852 0.833 0.715 N 2051 2028 2062 2032 2062 2031 2034 2053 2080 1958 Estimated mean FOM = 0.653 Pseudo-free CC = 67.31 % Best trace (cycle 4 with CC 42.59%) was saved as ./1vk4-1.9-parrot-hancs/1vk4-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.1 - FFTs and peak-searches 8.6 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 805.1 - Tripeptide search 4317.5 - Chain tracing 0.0 - NCS analysis 8.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:28:52 Total time: 5142.83 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 86.1 Used memory is bytes: 1582256