null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:36:59 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: ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.ins Phases from ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.phi Native data from ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.hkl Listing output to ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.lst Phases output to ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.phs Poly-Ala trace output to ./2hh6-2.0-parrot-hancs/2hh6-2.0-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 65 2 2 Allowed origin shift code: 10 19565 Reflections read from file ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.phi 19565 Reflections read from file ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.hkl 19565 Unique data, highest resolution = 2.040 Angstroms Anisotropic scaling: intensities multiplied by -0.000025h^2 -0.000025k^2 +0.000040l^2 +0.000000kl +0.000000hl -0.000025hk 17 Reflections with d > 2.240 and 0 in range 2.240 > d > 2.040 added Density sharpening factor set to 0.69 Fourier grid = 256 x 256 x 15 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.663 = 0.300, Contrast = 0.590, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 1.034, Connect. = 0.812 for dens.mod. cycle 3 = 0.300, Contrast = 1.147, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 1.215, Connect. = 0.835 for dens.mod. cycle 5 = 0.300, Contrast = 1.267, Connect. = 0.842 for dens.mod. cycle 6 = 0.300, Contrast = 1.299, Connect. = 0.846 for dens.mod. cycle 7 = 0.300, Contrast = 1.321, Connect. = 0.849 for dens.mod. cycle 8 = 0.300, Contrast = 1.336, Connect. = 0.852 for dens.mod. cycle 9 = 0.300, Contrast = 1.345, Connect. = 0.853 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1006 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 149 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 38.051 2.229 1.108 0.879 0.833 0.722 CB 1.661 B: 23 51.040 2.403 1.383 0.948 0.955 0.545 CB 1.375 C: 19 50.200 2.239 1.315 0.896 0.889 0.833 CA 1.840 19 residues pruned to eliminate duplicates D: 18 50.062 2.400 1.181 0.891 0.882 0.765 CA 1.889 19 residues pruned to eliminate duplicates E: 17 46.390 2.362 1.430 0.889 0.938 0.875 CB 1.552 17 residues pruned to eliminate duplicates F: 27 58.940 2.462 1.005 0.950 0.923 0.654 CB 1.749 G: 26 67.605 2.466 1.388 0.952 0.920 0.400 CB 1.719 26 residues pruned to eliminate duplicates H: 24 51.009 2.373 0.918 0.932 1.000 0.913 CB 1.631 23 residues pruned to eliminate duplicates I: 19 44.186 2.268 1.113 0.858 0.889 0.833 CA 1.800 19 residues pruned to eliminate duplicates J: 13 34.709 2.487 1.328 0.932 0.917 0.833 CB 1.318 13 residues pruned to eliminate duplicates K: 23 62.528 2.420 1.513 0.948 1.000 0.864 CB 1.513 23 residues pruned to eliminate duplicates L: 18 57.851 2.341 1.440 0.927 0.941 0.706 CB 1.829 17 residues pruned to eliminate duplicates M: 28 59.580 2.404 1.014 0.948 0.963 0.889 CA 1.698 27 residues pruned to eliminate duplicates N: 28 69.079 2.388 1.462 0.957 0.963 0.593 CB 1.611 27 residues pruned to eliminate duplicates O: 28 72.553 2.435 1.281 0.952 1.000 0.741 CB 1.731 28 residues pruned to eliminate duplicates P: 36 47.021 2.233 0.993 0.687 0.943 0.714 CB 1.596 Q: 29 65.918 2.371 1.124 0.930 0.964 0.607 CB 1.793 29 residues pruned to eliminate duplicates R: 28 67.258 2.417 1.118 0.946 1.000 0.815 CB 1.749 28 residues pruned to eliminate duplicates S: 19 53.073 2.276 1.450 0.916 0.889 0.778 CB 1.782 19 residues pruned to eliminate duplicates T: 31 54.273 2.247 1.043 0.887 0.967 0.900 CB 1.610 31 residues pruned to eliminate duplicates U: 23 59.523 2.405 1.368 0.925 1.000 0.773 CB 1.564 23 residues pruned to eliminate duplicates V: 23 46.364 2.219 1.347 0.758 0.864 0.591 CB 1.746 18 residues pruned to eliminate duplicates W: 37 42.662 2.164 0.919 0.598 0.944 0.750 CB 1.651 17 residues pruned to eliminate duplicates X: 28 62.077 2.430 0.943 0.948 1.000 0.889 CA 1.747 28 residues pruned to eliminate duplicates Y: 23 51.289 2.390 1.046 0.940 1.000 0.955 CB 1.552 23 residues pruned to eliminate duplicates Z: 19 50.087 2.278 1.310 0.889 0.944 0.833 CA 1.711 24 residues pruned to eliminate duplicates Z: 23 49.420 2.355 1.003 0.923 1.000 0.818 CB 1.570 23 residues pruned to eliminate duplicates Z: 20 49.500 2.217 1.246 0.891 0.947 0.737 CA 1.731 20 residues pruned to eliminate duplicates Z: 18 39.863 2.262 0.732 0.906 1.000 0.765 CA 1.755 18 residues pruned to eliminate duplicates Z: 31 67.090 2.259 1.414 0.934 0.967 0.600 CB 1.621 29 residues pruned to eliminate duplicates Z: 24 41.023 2.224 1.057 0.657 0.957 0.739 CB 1.690 24 residues pruned to eliminate duplicates Z: 24 53.797 2.325 1.388 0.936 1.000 0.913 CB 1.407 24 residues pruned to eliminate duplicates Z: 15 43.357 2.228 1.237 0.891 1.000 0.714 CB 1.672 15 residues pruned to eliminate duplicates Z: 27 64.343 2.456 1.291 0.953 0.923 0.577 CB 1.672 27 residues pruned to eliminate duplicates Z: 29 59.098 2.345 0.957 0.941 1.000 0.821 CB 1.688 29 residues pruned to eliminate duplicates Z: 29 56.180 2.332 1.095 0.902 0.964 0.893 CB 1.607 29 residues pruned to eliminate duplicates Z: 23 59.121 2.432 1.312 0.952 1.000 0.909 CB 1.544 23 residues pruned to eliminate duplicates Z: 34 60.752 2.444 1.463 0.730 0.939 0.727 CB 1.521 25 residues pruned to eliminate duplicates Z: 14 34.481 2.192 1.140 0.768 0.923 0.769 CA 1.741 16 residues pruned to eliminate duplicates Z: 27 51.121 2.298 1.196 0.856 0.962 0.500 CB 1.523 27 residues pruned to eliminate duplicates Z: 16 39.516 2.058 1.423 0.880 0.933 0.733 CB 1.589 16 residues pruned to eliminate duplicates Z: 15 39.451 2.188 1.036 0.896 1.000 0.857 CB 1.695 15 residues pruned to eliminate duplicates Z: 22 50.371 2.468 1.081 0.912 1.000 0.714 CB 1.515 22 residues pruned to eliminate duplicates Z: 7 25.033 2.131 0.936 0.834 1.000 0.500 CA 1.858 7 residues pruned to eliminate duplicates Z: 28 72.716 2.409 1.485 0.947 0.963 0.519 CB 1.678 28 residues pruned to eliminate duplicates Z: 14 35.447 2.208 1.377 0.759 1.000 0.615 CB 1.488 14 residues pruned to eliminate duplicates Z: 28 44.444 2.367 0.536 0.944 1.000 0.963 CA 1.630 28 residues pruned to eliminate duplicates Z: 24 43.401 2.314 0.774 0.935 1.000 0.957 CB 1.537 24 residues pruned to eliminate duplicates Z: 8 22.947 1.949 0.958 0.854 1.000 0.571 CB 1.678 8 residues pruned to eliminate duplicates Z: 24 52.437 2.333 1.307 0.921 0.957 0.913 CB 1.494 24 residues pruned to eliminate duplicates Z: 19 46.068 2.299 1.252 0.824 0.889 0.833 CA 1.782 19 residues pruned to eliminate duplicates Z: 14 33.970 2.212 0.996 0.806 0.923 0.846 CA 1.770 14 residues pruned to eliminate duplicates Z: 18 49.970 2.222 1.246 0.928 0.941 0.824 CA 1.808 18 residues pruned to eliminate duplicates Z: 31 71.417 2.395 1.385 0.863 0.967 0.500 CB 1.733 29 residues pruned to eliminate duplicates Z: 28 49.955 2.423 0.639 0.949 1.000 0.889 CA 1.670 28 residues pruned to eliminate duplicates Z: 14 30.006 2.054 1.362 0.829 0.923 0.769 CB 1.398 14 residues pruned to eliminate duplicates Z: 19 52.164 2.218 1.240 0.916 0.944 0.778 CA 1.850 19 residues pruned to eliminate duplicates Z: 17 38.794 2.072 1.253 0.891 1.000 0.562 CB 1.494 17 residues pruned to eliminate duplicates Z: 14 30.279 2.194 0.988 0.805 0.846 0.615 CA 1.744 14 residues pruned to eliminate duplicates Z: 23 47.733 2.371 0.828 0.940 1.000 0.955 CB 1.631 23 residues pruned to eliminate duplicates Z: 27 54.201 2.420 0.843 0.944 0.962 0.923 CA 1.716 27 residues pruned to eliminate duplicates Z: 19 42.658 2.182 1.544 0.895 0.944 0.722 CB 1.375 19 residues pruned to eliminate duplicates Z: 14 31.180 2.186 0.896 0.795 1.000 0.769 CA 1.610 19 residues pruned to eliminate duplicates Z: 18 29.108 2.012 0.893 0.883 0.941 0.882 CB 1.424 18 residues pruned to eliminate duplicates Z: 34 50.404 2.217 1.081 0.815 0.879 0.606 CB 1.646 34 residues pruned to eliminate duplicates Z: 8 12.840 1.902 0.447 0.719 0.857 0.286 CA 1.687 8 residues pruned to eliminate duplicates Z: 8 15.522 1.880 0.995 0.744 0.857 0.429 O 1.468 8 residues pruned to eliminate duplicates Z: 15 45.043 2.177 1.530 0.901 1.000 0.786 CB 1.560 15 residues pruned to eliminate duplicates Z: 15 24.292 2.202 0.727 0.776 0.857 0.786 CB 1.561 15 residues pruned to eliminate duplicates Z: 16 41.618 2.169 1.056 0.944 1.000 0.800 CB 1.669 16 residues pruned to eliminate duplicates Z: 24 65.995 2.404 1.649 0.940 1.000 0.870 CB 1.501 24 residues pruned to eliminate duplicates Z: 30 45.487 2.344 1.452 0.724 0.931 0.345 CB 1.290 30 residues pruned to eliminate duplicates Z: 30 75.305 2.339 1.466 0.964 1.000 0.586 CB 1.657 33 residues pruned to eliminate duplicates Z: 17 36.375 2.056 1.331 0.908 0.938 0.688 CB 1.438 17 residues pruned to eliminate duplicates Z: 14 28.254 2.207 0.687 0.768 1.000 0.769 CA 1.660 14 residues pruned to eliminate duplicates Z: 16 40.787 2.187 1.145 0.920 1.000 0.800 CB 1.580 16 residues pruned to eliminate duplicates Z: 24 50.059 2.312 1.003 0.955 1.000 0.957 CB 1.550 24 residues pruned to eliminate duplicates Z: 15 37.103 2.167 1.463 0.903 0.929 0.714 CB 1.426 15 residues pruned to eliminate duplicates Z: 16 32.777 2.146 0.723 0.909 1.000 0.867 CB 1.625 16 residues pruned to eliminate duplicates Z: 12 21.468 2.051 0.341 0.929 1.000 0.909 CA 1.646 12 residues pruned to eliminate duplicates Z: 9 9.612 1.762 0.540 0.733 0.875 0.375 CB 1.161 9 residues pruned to eliminate duplicates Z: 13 27.425 2.208 1.069 0.838 0.833 0.667 CB 1.555 13 residues pruned to eliminate duplicates Z: 24 55.608 2.338 1.597 0.904 0.957 0.565 CB 1.421 24 residues pruned to eliminate duplicates Z: 29 53.127 2.267 1.030 0.904 0.964 0.786 CB 1.611 29 residues pruned to eliminate duplicates Z: 6 2.627 1.696 -0.031 0.319 0.800 0.400 CB 1.090 Z: 23 57.102 2.393 1.132 0.931 1.000 0.909 CB 1.667 23 residues pruned to eliminate duplicates Z: 31 50.030 2.229 0.871 0.867 0.933 0.833 CA 1.717 31 residues pruned to eliminate duplicates Z: 34 52.113 2.214 1.114 0.685 0.939 0.758 CB 1.741 33 residues pruned to eliminate duplicates Z: 15 26.171 2.135 0.967 0.838 0.857 0.429 CB 1.452 15 residues pruned to eliminate duplicates Z: 27 36.738 2.159 1.232 0.548 0.923 0.654 CB 1.546 27 residues pruned to eliminate duplicates Z: 66 75.431 2.352 1.079 0.710 0.954 0.723 CB 1.658 83 residues pruned to eliminate duplicates Z: 28 56.190 2.357 0.952 0.940 1.000 0.926 CA 1.632 28 residues pruned to eliminate duplicates Z: 21 39.961 2.255 1.427 0.764 0.900 0.600 CB 1.435 21 residues pruned to eliminate duplicates Z: 40 85.438 2.513 1.116 0.860 0.974 0.897 CB 1.941 41 residues pruned to eliminate duplicates Z: 64 84.266 2.376 1.284 0.727 0.968 0.746 CB 1.646 66 residues pruned to eliminate duplicates Z: 32 69.140 2.458 1.231 0.860 0.968 0.645 CB 1.720 32 residues pruned to eliminate duplicates Z: 22 39.085 2.153 1.089 0.701 0.905 0.762 CA 1.745 22 residues pruned to eliminate duplicates Z: 46 37.496 2.133 0.889 0.575 0.822 0.556 CB 1.570 46 residues pruned to eliminate duplicates Z: 7 6.063 1.670 0.769 0.249 0.833 0.667 O 1.342 7 residues pruned to eliminate duplicates Z: 31 53.826 2.258 0.886 0.901 0.967 0.800 CA 1.704 31 residues pruned to eliminate duplicates Z: 25 26.249 2.140 1.112 0.631 0.792 0.708 CB 1.324 25 residues pruned to eliminate duplicates Z: 21 20.341 1.979 1.140 0.516 0.750 0.600 CB 1.409 19 residues pruned to eliminate duplicates Z: 29 51.894 2.362 0.838 0.914 0.964 0.929 CA 1.657 29 residues pruned to eliminate duplicates Z: 13 33.831 2.322 0.968 0.872 1.000 0.667 CB 1.558 13 residues pruned to eliminate duplicates Z: 16 44.756 2.298 1.278 0.878 1.000 0.800 CB 1.602 16 residues pruned to eliminate duplicates Z: 19 47.007 2.201 1.331 0.835 0.889 0.389 CB 1.819 19 residues pruned to eliminate duplicates Z: 30 54.598 2.229 1.352 0.875 0.966 0.517 CB 1.457 30 residues pruned to eliminate duplicates Z: 8 11.037 2.153 0.530 0.648 0.714 0.714 CB 1.544 8 residues pruned to eliminate duplicates Z: 23 58.017 2.391 1.380 0.934 1.000 0.909 CB 1.515 23 residues pruned to eliminate duplicates Z: 28 39.902 2.331 0.525 0.940 0.963 0.889 CA 1.558 28 residues pruned to eliminate duplicates Z: 17 19.336 1.949 0.729 0.856 0.875 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 11 5.751 1.840 0.389 0.324 0.700 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 18 59.197 2.402 1.456 0.889 0.941 0.647 CB 1.863 19 residues pruned to eliminate duplicates 111 residues left after pruning, divided into chains as follows: A: 64 B: 47 CC for partial structure against native data = 43.74 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.886, Connect. = 0.802 for dens.mod. cycle 1 = 0.300, Contrast = 1.025, Connect. = 0.828 for dens.mod. cycle 2 = 0.300, Contrast = 1.248, Connect. = 0.849 for dens.mod. cycle 3 = 0.300, Contrast = 1.284, Connect. = 0.851 for dens.mod. cycle 4 = 0.300, Contrast = 1.310, Connect. = 0.852 for dens.mod. cycle 5 = 0.300, Contrast = 1.318, Connect. = 0.853 for dens.mod. cycle 6 = 0.300, Contrast = 1.324, Connect. = 0.854 for dens.mod. cycle 7 = 0.300, Contrast = 1.325, Connect. = 0.854 for dens.mod. cycle 8 = 0.300, Contrast = 1.327, Connect. = 0.854 for dens.mod. cycle 9 = 0.300, Contrast = 1.324, Connect. = 0.854 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1003 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 60.022 2.495 1.214 0.896 0.957 0.609 CB 1.697 B: 20 49.699 2.388 1.155 0.791 0.895 0.684 CA 1.918 C: 18 70.019 2.578 1.378 0.900 0.941 0.647 CA 2.102 20 residues pruned to eliminate duplicates D: 23 71.097 2.558 1.412 0.935 1.000 0.818 CB 1.712 24 residues pruned to eliminate duplicates E: 20 59.513 2.388 1.347 0.900 0.947 0.632 CA 1.837 20 residues pruned to eliminate duplicates F: 29 72.354 2.468 1.306 0.950 0.964 0.643 CB 1.719 G: 19 59.133 2.462 1.343 0.895 0.889 0.556 CA 1.949 19 residues pruned to eliminate duplicates H: 24 63.078 2.489 1.132 0.913 1.000 0.870 CB 1.754 24 residues pruned to eliminate duplicates I: 13 47.387 2.670 1.488 0.939 0.917 0.917 CB 1.561 14 residues pruned to eliminate duplicates J: 19 48.932 2.369 1.150 0.864 0.944 0.778 CA 1.757 19 residues pruned to eliminate duplicates K: 23 66.806 2.557 1.205 0.926 1.000 0.818 CB 1.772 23 residues pruned to eliminate duplicates L: 19 47.697 2.392 1.084 0.905 0.889 0.833 CA 1.806 18 residues pruned to eliminate duplicates M: 19 54.674 2.424 1.187 0.903 0.889 0.778 CB 1.950 19 residues pruned to eliminate duplicates N: 29 80.059 2.458 1.395 0.965 1.000 0.821 CB 1.754 29 residues pruned to eliminate duplicates O: 19 58.635 2.421 1.285 0.923 0.889 0.611 CB 1.975 19 residues pruned to eliminate duplicates P: 30 68.471 2.396 1.324 0.921 0.931 0.517 CB 1.725 30 residues pruned to eliminate duplicates Q: 27 71.830 2.555 1.182 0.962 0.962 0.692 CB 1.798 27 residues pruned to eliminate duplicates R: 65 91.338 2.511 1.152 0.692 0.969 0.688 CB 1.831 22 residues pruned to eliminate duplicates S: 24 65.729 2.467 1.387 0.935 0.957 0.783 CB 1.696 24 residues pruned to eliminate duplicates T: 27 69.037 2.593 1.093 0.961 0.923 0.692 CB 1.850 27 residues pruned to eliminate duplicates U: 24 61.079 2.424 1.368 0.942 1.000 0.565 CB 1.539 24 residues pruned to eliminate duplicates V: 22 59.539 2.476 0.989 0.949 1.000 0.905 CB 1.821 22 residues pruned to eliminate duplicates W: 19 47.261 2.406 1.017 0.910 0.944 0.833 CA 1.724 19 residues pruned to eliminate duplicates X: 24 63.013 2.459 1.187 0.928 1.000 0.870 CB 1.711 24 residues pruned to eliminate duplicates Y: 27 79.017 2.585 1.176 0.964 1.000 0.885 CB 1.883 27 residues pruned to eliminate duplicates Z: 27 77.838 2.574 1.318 0.951 0.962 0.577 CB 1.833 27 residues pruned to eliminate duplicates Z: 23 69.497 2.599 1.302 0.927 1.000 0.909 CB 1.735 25 residues pruned to eliminate duplicates Z: 28 79.958 2.469 1.613 0.893 0.963 0.630 CB 1.778 28 residues pruned to eliminate duplicates Z: 29 61.529 2.452 0.999 0.901 0.964 0.821 CB 1.756 29 residues pruned to eliminate duplicates Z: 24 53.021 2.452 0.942 0.921 0.957 0.957 CB 1.709 24 residues pruned to eliminate duplicates Z: 27 72.529 2.586 1.001 0.961 1.000 0.846 CB 1.882 27 residues pruned to eliminate duplicates Z: 28 66.441 2.490 1.086 0.948 0.963 0.815 CB 1.766 28 residues pruned to eliminate duplicates Z: 15 39.665 2.220 0.959 0.905 1.000 0.929 CA 1.735 15 residues pruned to eliminate duplicates Z: 29 58.142 2.450 0.861 0.933 0.964 0.786 CA 1.743 29 residues pruned to eliminate duplicates Z: 17 43.578 2.170 1.282 0.856 0.938 0.812 CB 1.730 18 residues pruned to eliminate duplicates Z: 28 77.808 2.503 1.550 0.956 0.963 0.556 CB 1.673 28 residues pruned to eliminate duplicates Z: 20 53.491 2.337 1.266 0.851 0.947 0.474 CA 1.811 19 residues pruned to eliminate duplicates Z: 6 12.519 2.293 0.065 0.862 1.000 0.800 CA 1.684 6 residues pruned to eliminate duplicates Z: 28 55.707 2.509 0.805 0.919 0.963 0.889 CB 1.732 28 residues pruned to eliminate duplicates Z: 21 38.249 2.249 0.873 0.850 0.900 0.750 CA 1.671 21 residues pruned to eliminate duplicates Z: 27 83.485 2.576 1.536 0.961 0.962 0.577 CB 1.784 27 residues pruned to eliminate duplicates Z: 17 32.772 2.131 0.937 0.842 0.938 0.812 CB 1.578 17 residues pruned to eliminate duplicates Z: 11 22.756 2.218 0.387 0.855 1.000 0.900 CA 1.726 11 residues pruned to eliminate duplicates Z: 22 56.622 2.518 1.254 0.893 0.952 0.571 CB 1.642 22 residues pruned to eliminate duplicates Z: 27 83.242 2.592 1.437 0.961 0.962 0.769 CB 1.840 28 residues pruned to eliminate duplicates Z: 15 25.767 2.097 0.841 0.715 0.929 0.429 CB 1.580 15 residues pruned to eliminate duplicates Z: 17 33.412 2.104 1.115 0.875 0.938 0.688 CB 1.456 17 residues pruned to eliminate duplicates Z: 28 54.320 2.514 0.674 0.964 0.963 0.889 CA 1.762 28 residues pruned to eliminate duplicates Z: 15 40.318 2.267 0.858 0.924 1.000 0.857 CA 1.796 15 residues pruned to eliminate duplicates Z: 13 29.524 2.270 0.863 0.759 0.917 0.667 CB 1.747 13 residues pruned to eliminate duplicates Z: 41 75.961 2.494 1.253 0.783 0.900 0.500 CB 1.852 47 residues pruned to eliminate duplicates Z: 16 36.621 2.307 0.809 0.817 0.933 0.867 CA 1.843 16 residues pruned to eliminate duplicates Z: 8 22.290 2.043 0.921 0.821 1.000 0.571 CA 1.624 8 residues pruned to eliminate duplicates Z: 20 40.899 2.345 0.917 0.830 0.895 0.737 CA 1.754 20 residues pruned to eliminate duplicates Z: 28 71.867 2.482 1.414 0.951 0.963 0.556 CB 1.653 28 residues pruned to eliminate duplicates Z: 24 70.652 2.524 1.486 0.925 0.957 0.826 CB 1.722 24 residues pruned to eliminate duplicates Z: 29 55.974 2.420 0.653 0.950 1.000 0.929 CA 1.823 29 residues pruned to eliminate duplicates Z: 12 29.962 2.494 0.564 0.909 1.000 0.818 CB 1.644 12 residues pruned to eliminate duplicates Z: 29 74.017 2.407 1.369 0.955 1.000 0.393 CB 1.686 29 residues pruned to eliminate duplicates Z: 44 59.157 2.365 1.269 0.741 0.884 0.442 CB 1.533 44 residues pruned to eliminate duplicates Z: 15 30.069 2.120 0.974 0.738 0.929 0.643 CB 1.670 15 residues pruned to eliminate duplicates Z: 16 37.152 2.277 1.013 0.871 0.933 0.867 CB 1.635 16 residues pruned to eliminate duplicates Z: 20 55.089 2.305 1.317 0.866 0.947 0.579 CA 1.828 20 residues pruned to eliminate duplicates Z: 16 42.142 2.191 1.185 0.924 0.933 0.933 CA 1.710 16 residues pruned to eliminate duplicates Z: 16 32.846 2.220 0.874 0.875 0.933 0.800 CA 1.588 16 residues pruned to eliminate duplicates Z: 28 58.557 2.471 1.173 0.917 0.926 0.593 CB 1.600 28 residues pruned to eliminate duplicates Z: 16 46.904 2.175 1.261 0.918 1.000 0.867 CA 1.737 16 residues pruned to eliminate duplicates Z: 24 67.825 2.476 1.198 0.930 1.000 0.913 CB 1.818 24 residues pruned to eliminate duplicates Z: 6 6.068 1.833 0.837 0.322 0.800 0.400 CB 1.226 6 residues pruned to eliminate duplicates Z: 17 57.929 2.581 1.328 0.894 0.875 0.562 CA 1.977 17 residues pruned to eliminate duplicates Z: 13 25.074 2.262 0.754 0.793 0.833 0.667 CB 1.693 13 residues pruned to eliminate duplicates Z: 13 33.704 2.407 0.851 0.802 0.917 0.667 CB 1.830 13 residues pruned to eliminate duplicates Z: 26 55.256 2.578 0.561 0.958 1.000 0.880 CB 1.884 26 residues pruned to eliminate duplicates Z: 16 41.637 2.177 1.146 0.878 0.933 0.867 CA 1.788 16 residues pruned to eliminate duplicates Z: 21 44.494 2.282 1.120 0.821 1.000 0.650 CA 1.558 20 residues pruned to eliminate duplicates Z: 27 59.797 2.599 1.255 0.824 0.923 0.385 CB 1.637 27 residues pruned to eliminate duplicates Z: 24 67.529 2.483 1.308 0.943 1.000 0.826 CB 1.702 24 residues pruned to eliminate duplicates Z: 8 15.652 2.149 0.684 0.736 0.714 0.286 CA 1.852 8 residues pruned to eliminate duplicates Z: 7 13.789 2.018 0.768 0.802 1.000 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 63 78.079 2.416 1.116 0.686 0.952 0.645 CB 1.719 63 residues pruned to eliminate duplicates Z: 17 29.886 2.089 0.618 0.918 0.938 0.875 CB 1.663 17 residues pruned to eliminate duplicates Z: 16 38.178 2.167 1.000 0.942 0.933 0.933 CB 1.690 16 residues pruned to eliminate duplicates Z: 15 49.854 2.252 1.582 0.897 0.929 0.786 CB 1.767 15 residues pruned to eliminate duplicates Z: 15 51.472 2.178 1.493 0.941 1.000 0.786 CB 1.759 15 residues pruned to eliminate duplicates Z: 24 62.603 2.485 1.082 0.922 1.000 0.913 CB 1.774 24 residues pruned to eliminate duplicates Z: 29 64.040 2.434 1.095 0.927 0.964 0.750 CB 1.725 29 residues pruned to eliminate duplicates Z: 28 60.481 2.533 0.783 0.947 0.963 0.815 CA 1.850 28 residues pruned to eliminate duplicates Z: 17 39.439 2.247 1.199 0.791 0.875 0.750 CA 1.766 17 residues pruned to eliminate duplicates Z: 32 53.950 2.488 1.175 0.733 0.935 0.419 CB 1.553 32 residues pruned to eliminate duplicates Z: 23 47.062 2.483 0.612 0.910 1.000 0.909 CA 1.777 23 residues pruned to eliminate duplicates Z: 19 61.105 2.429 1.319 0.899 0.944 0.556 CB 1.935 20 residues pruned to eliminate duplicates Z: 23 73.146 2.537 1.524 0.919 0.955 0.636 CB 1.797 23 residues pruned to eliminate duplicates Z: 28 58.131 2.462 1.032 0.921 0.963 0.593 CB 1.635 28 residues pruned to eliminate duplicates Z: 14 21.202 2.185 0.685 0.679 0.769 0.462 CA 1.762 14 residues pruned to eliminate duplicates Z: 39 69.907 2.493 0.960 0.751 0.947 0.816 CA 1.959 35 residues pruned to eliminate duplicates Z: 28 53.766 2.502 0.660 0.943 0.963 0.963 CA 1.793 28 residues pruned to eliminate duplicates Z: 27 47.310 2.457 0.669 0.944 0.885 0.769 CA 1.771 27 residues pruned to eliminate duplicates Z: 21 53.634 2.359 1.144 0.810 0.950 0.800 CA 1.905 19 residues pruned to eliminate duplicates Z: 12 39.415 2.498 1.101 0.820 0.909 0.545 CB 1.887 12 residues pruned to eliminate duplicates Z: 23 36.181 2.187 0.942 0.695 0.864 0.727 CA 1.761 23 residues pruned to eliminate duplicates Z: 37 57.066 2.463 1.152 0.750 0.861 0.472 CB 1.668 37 residues pruned to eliminate duplicates Z: 17 29.505 2.198 1.218 0.603 0.875 0.688 CB 1.569 17 residues pruned to eliminate duplicates Z: 65 88.347 2.514 1.098 0.700 0.953 0.781 CB 1.831 65 residues pruned to eliminate duplicates Z: 16 19.848 1.937 1.046 0.630 0.800 0.600 CB 1.430 16 residues pruned to eliminate duplicates Z: 7 6.673 1.855 0.865 0.782 0.833 0.500 CB 0.737 Z: 14 16.823 2.077 0.349 0.772 0.846 0.769 CB 1.547 14 residues pruned to eliminate duplicates Z: 85 107.937 2.531 1.093 0.748 0.988 0.726 CB 1.803 91 residues pruned to eliminate duplicates Z: 6 3.717 1.827 0.283 0.299 0.800 0.600 CB 1.110 Z: 7 3.700 1.997 0.604 0.152 0.500 0.500 N 1.447 7 residues pruned to eliminate duplicates Z: 18 72.199 2.542 1.423 0.911 1.000 0.882 CA 2.015 18 residues pruned to eliminate duplicates Z: 24 58.640 2.413 1.476 0.790 0.913 0.826 CB 1.737 24 residues pruned to eliminate duplicates Z: 21 70.614 2.515 1.467 0.939 1.000 0.500 CB 1.769 22 residues pruned to eliminate duplicates Z: 28 44.417 2.350 1.090 0.650 0.926 0.741 CB 1.634 28 residues pruned to eliminate duplicates Z: 48 77.838 2.521 0.905 0.799 0.936 0.830 CA 1.944 48 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 51 75.214 2.450 1.145 0.712 0.940 0.680 CB 1.777 51 residues pruned to eliminate duplicates Z: 40 61.139 2.592 0.909 0.693 0.949 0.718 CB 1.747 40 residues pruned to eliminate duplicates Z: 111 133.493 2.539 1.301 0.768 0.945 0.618 CB 1.816 111 residues pruned to eliminate duplicates Z: 110 129.514 2.531 1.246 0.761 0.954 0.624 CB 1.814 110 residues pruned to eliminate duplicates Z: 87 110.351 2.520 1.358 0.751 0.895 0.558 CB 1.787 87 residues pruned to eliminate duplicates Z: 68 83.114 2.457 1.126 0.672 0.925 0.731 CB 1.792 68 residues pruned to eliminate duplicates Z: 111 138.083 2.543 1.334 0.776 0.955 0.673 CB 1.821 111 residues pruned to eliminate duplicates Z: 66 85.583 2.506 1.018 0.717 0.969 0.846 CB 1.780 66 residues pruned to eliminate duplicates Z: 66 80.218 2.499 0.969 0.688 0.938 0.754 CB 1.814 66 residues pruned to eliminate duplicates Z: 71 118.729 2.579 1.442 0.826 0.929 0.571 CB 1.830 71 residues pruned to eliminate duplicates Z: 66 86.042 2.504 1.089 0.704 0.938 0.738 CB 1.806 66 residues pruned to eliminate duplicates Z: 67 87.004 2.473 1.163 0.692 0.939 0.727 CB 1.788 67 residues pruned to eliminate duplicates Z: 86 129.218 2.600 1.368 0.783 0.976 0.671 CB 1.817 86 residues pruned to eliminate duplicates Z: 24 64.024 2.485 1.352 0.900 0.957 0.870 CB 1.706 24 residues pruned to eliminate duplicates Z: 65 90.107 2.515 1.235 0.690 0.938 0.656 CB 1.797 65 residues pruned to eliminate duplicates Z: 62 89.452 2.529 1.146 0.727 0.967 0.721 CB 1.779 62 residues pruned to eliminate duplicates Z: 35 65.108 2.535 1.271 0.730 0.912 0.676 CB 1.730 35 residues pruned to eliminate duplicates Z: 35 68.132 2.546 1.350 0.717 0.971 0.588 CB 1.654 35 residues pruned to eliminate duplicates Z: 63 86.788 2.512 1.144 0.732 0.935 0.677 CB 1.776 63 residues pruned to eliminate duplicates Z: 65 86.488 2.503 1.117 0.700 0.953 0.703 CB 1.784 65 residues pruned to eliminate duplicates Z: 80 124.482 2.590 1.434 0.804 0.949 0.570 CB 1.795 80 residues pruned to eliminate duplicates Z: 17 65.161 2.630 1.565 0.881 1.000 0.688 CB 1.749 17 residues pruned to eliminate duplicates Z: 66 88.346 2.499 1.141 0.698 0.954 0.708 CB 1.792 66 residues pruned to eliminate duplicates Z: 40 70.393 2.576 1.271 0.689 0.949 0.513 CB 1.708 40 residues pruned to eliminate duplicates Z: 112 133.273 2.532 1.248 0.762 0.973 0.568 CB 1.810 112 residues pruned to eliminate duplicates Z: 66 77.966 2.463 1.094 0.681 0.923 0.615 CB 1.720 66 residues pruned to eliminate duplicates Z: 40 50.273 2.245 1.054 0.628 0.897 0.667 CB 1.725 40 residues pruned to eliminate duplicates Z: 36 66.086 2.552 1.220 0.700 0.971 0.571 CB 1.692 36 residues pruned to eliminate duplicates Z: 31 51.172 2.485 1.350 0.624 0.867 0.600 CB 1.642 31 residues pruned to eliminate duplicates Z: 38 49.363 2.307 1.018 0.630 0.865 0.649 CB 1.784 38 residues pruned to eliminate duplicates Z: 39 47.363 2.298 0.980 0.600 0.921 0.684 CB 1.666 39 residues pruned to eliminate duplicates Z: 35 53.205 2.310 0.972 0.671 0.971 0.794 CB 1.762 35 residues pruned to eliminate duplicates Z: 39 49.027 2.320 0.948 0.600 0.921 0.684 CB 1.737 39 residues pruned to eliminate duplicates Z: 114 121.924 2.488 1.199 0.754 0.929 0.522 CB 1.799 114 residues pruned to eliminate duplicates Z: 37 55.075 2.361 1.025 0.637 0.944 0.667 CB 1.788 37 residues pruned to eliminate duplicates Z: 36 49.363 2.252 1.009 0.676 0.886 0.743 CB 1.772 36 residues pruned to eliminate duplicates Z: 39 48.321 2.308 0.897 0.575 0.895 0.658 CB 1.862 39 residues pruned to eliminate duplicates Z: 64 86.106 2.492 1.109 0.720 0.968 0.651 CB 1.748 64 residues pruned to eliminate duplicates Z: 66 76.860 2.475 1.050 0.684 0.908 0.615 CB 1.749 66 residues pruned to eliminate duplicates Z: 36 47.538 2.331 0.939 0.618 0.886 0.714 CB 1.795 36 residues pruned to eliminate duplicates Z: 39 53.386 2.316 1.080 0.642 0.895 0.711 CB 1.759 39 residues pruned to eliminate duplicates Z: 33 56.622 2.379 0.960 0.675 0.969 0.719 CB 1.885 33 residues pruned to eliminate duplicates Z: 37 54.018 2.289 0.973 0.657 0.972 0.750 CB 1.772 37 residues pruned to eliminate duplicates Z: 35 50.683 2.335 0.958 0.657 0.912 0.765 CB 1.802 35 residues pruned to eliminate duplicates Z: 58 66.306 2.380 1.090 0.640 0.912 0.632 CB 1.698 58 residues pruned to eliminate duplicates Z: 40 46.963 2.286 0.767 0.664 0.897 0.692 CB 1.782 40 residues pruned to eliminate duplicates Z: 36 41.833 2.290 0.941 0.592 0.800 0.686 CB 1.821 16 residues pruned to eliminate duplicates Z: 17 28.999 2.229 0.592 0.806 0.875 0.812 CB 1.788 17 residues pruned to eliminate duplicates Z: 95 107.582 2.502 0.994 0.733 0.957 0.809 CB 1.884 41 residues pruned to eliminate duplicates Z: 14 44.963 2.394 0.856 0.933 1.000 1.000 CA 1.958 14 residues pruned to eliminate duplicates Z: 34 54.370 2.339 1.006 0.645 0.970 0.758 CB 1.817 34 residues pruned to eliminate duplicates Z: 32 53.875 2.398 0.964 0.697 0.935 0.774 CB 1.834 32 residues pruned to eliminate duplicates Z: 33 53.708 2.373 0.959 0.658 0.938 0.688 CB 1.881 33 residues pruned to eliminate duplicates Z: 76 82.480 2.387 1.241 0.679 0.893 0.667 CB 1.691 76 residues pruned to eliminate duplicates Z: 40 49.125 2.245 0.964 0.614 0.897 0.667 CB 1.784 40 residues pruned to eliminate duplicates Z: 34 55.542 2.368 1.173 0.657 0.909 0.697 CB 1.786 34 residues pruned to eliminate duplicates Z: 38 48.356 2.230 1.048 0.610 0.919 0.649 CB 1.706 38 residues pruned to eliminate duplicates Z: 35 59.442 2.360 1.224 0.633 0.941 0.647 CB 1.821 35 residues pruned to eliminate duplicates Z: 66 86.118 2.485 1.227 0.682 0.938 0.554 CB 1.740 66 residues pruned to eliminate duplicates Z: 39 43.729 2.203 1.062 0.583 0.895 0.658 CB 1.611 39 residues pruned to eliminate duplicates Z: 39 38.589 2.277 0.745 0.605 0.868 0.632 CB 1.641 39 residues pruned to eliminate duplicates Z: 43 48.875 2.320 1.024 0.568 0.905 0.548 CB 1.662 43 residues pruned to eliminate duplicates Z: 111 115.631 2.513 0.927 0.760 0.936 0.782 CB 1.930 111 residues pruned to eliminate duplicates Z: 51 96.350 2.496 1.070 0.847 0.980 0.760 CA 1.998 51 residues pruned to eliminate duplicates Z: 46 95.370 2.578 1.117 0.886 0.978 0.822 CA 1.922 46 residues pruned to eliminate duplicates Z: 48 88.699 2.544 1.000 0.842 0.979 0.745 CA 1.936 48 residues pruned to eliminate duplicates Z: 44 97.650 2.641 0.971 0.901 1.000 0.791 CB 2.041 44 residues pruned to eliminate duplicates Z: 111 121.980 2.543 1.024 0.754 0.955 0.764 CB 1.888 111 residues pruned to eliminate duplicates Z: 81 106.820 2.578 1.120 0.778 0.913 0.762 CB 1.873 81 residues pruned to eliminate duplicates Z: 110 130.599 2.554 1.108 0.776 0.963 0.789 CB 1.890 110 residues pruned to eliminate duplicates Z: 81 116.077 2.587 1.143 0.805 0.963 0.762 CB 1.865 81 residues pruned to eliminate duplicates Z: 59 91.055 2.504 1.084 0.788 0.966 0.793 CB 1.843 59 residues pruned to eliminate duplicates Z: 111 128.156 2.550 1.105 0.771 0.955 0.755 CB 1.877 111 residues pruned to eliminate duplicates Z: 79 120.346 2.600 1.212 0.805 0.962 0.679 CB 1.888 79 residues pruned to eliminate duplicates Z: 45 93.668 2.612 1.013 0.883 0.977 0.750 CB 1.987 45 residues pruned to eliminate duplicates Z: 112 132.884 2.548 1.128 0.774 0.973 0.784 CB 1.876 112 residues pruned to eliminate duplicates Z: 22 64.241 2.543 0.998 0.954 1.000 0.905 CB 1.898 22 residues pruned to eliminate duplicates Z: 45 100.933 2.596 1.139 0.903 0.955 0.841 CB 2.047 45 residues pruned to eliminate duplicates Z: 46 104.596 2.577 1.203 0.888 0.978 0.822 CA 2.024 46 residues pruned to eliminate duplicates Z: 110 119.758 2.554 1.015 0.770 0.945 0.771 CB 1.858 110 residues pruned to eliminate duplicates Z: 110 123.618 2.547 1.073 0.785 0.945 0.761 CB 1.846 110 residues pruned to eliminate duplicates Z: 81 113.235 2.579 1.206 0.806 0.938 0.750 CB 1.818 81 residues pruned to eliminate duplicates Z: 80 116.204 2.574 1.173 0.806 0.975 0.684 CB 1.837 80 residues pruned to eliminate duplicates Z: 45 99.781 2.614 1.217 0.882 0.955 0.795 CB 1.968 45 residues pruned to eliminate duplicates Z: 112 124.972 2.525 1.149 0.754 0.955 0.694 CB 1.825 112 residues pruned to eliminate duplicates Z: 45 106.384 2.613 1.294 0.883 0.977 0.750 CB 1.979 45 residues pruned to eliminate duplicates Z: 45 107.523 2.601 1.260 0.899 1.000 0.795 CB 1.971 45 residues pruned to eliminate duplicates Z: 45 101.654 2.593 1.371 0.870 0.932 0.705 CB 1.953 45 residues pruned to eliminate duplicates Z: 45 105.518 2.607 1.366 0.880 0.955 0.659 CB 1.957 45 residues pruned to eliminate duplicates Z: 111 125.499 2.546 1.118 0.769 0.955 0.709 CB 1.832 111 residues pruned to eliminate duplicates Z: 45 101.732 2.576 1.281 0.878 0.955 0.705 CB 1.984 45 residues pruned to eliminate duplicates Z: 44 107.091 2.616 1.319 0.890 0.977 0.651 CB 1.982 44 residues pruned to eliminate duplicates Z: 87 122.914 2.592 1.304 0.795 0.953 0.686 CB 1.797 87 residues pruned to eliminate duplicates Z: 57 100.517 2.506 1.317 0.791 0.964 0.589 CB 1.858 45 residues pruned to eliminate duplicates Z: 19 51.440 2.457 1.080 0.886 0.944 0.833 CA 1.813 19 residues pruned to eliminate duplicates Z: 44 121.044 2.628 1.538 0.897 0.977 0.605 CB 2.028 57 residues pruned to eliminate duplicates Z: 20 55.440 2.402 1.082 0.848 0.947 0.737 CB 1.991 20 residues pruned to eliminate duplicates Z: 111 128.415 2.548 1.164 0.769 0.955 0.682 CB 1.833 111 residues pruned to eliminate duplicates Z: 111 123.719 2.526 1.179 0.758 0.936 0.700 CB 1.820 111 residues pruned to eliminate duplicates Z: 80 121.299 2.584 1.327 0.786 0.962 0.532 CB 1.834 80 residues pruned to eliminate duplicates Z: 43 110.482 2.649 1.474 0.922 0.952 0.714 CB 1.920 43 residues pruned to eliminate duplicates Z: 82 114.603 2.554 1.353 0.785 0.914 0.630 CB 1.805 82 residues pruned to eliminate duplicates Z: 46 105.155 2.567 1.439 0.898 0.933 0.578 CB 1.919 46 residues pruned to eliminate duplicates Z: 58 95.560 2.482 1.317 0.783 0.912 0.632 CB 1.881 58 residues pruned to eliminate duplicates Z: 46 108.371 2.570 1.456 0.878 0.978 0.533 CB 1.900 46 residues pruned to eliminate duplicates Z: 44 113.214 2.629 1.537 0.918 0.977 0.581 CB 1.870 44 residues pruned to eliminate duplicates Z: 46 105.344 2.556 1.503 0.887 0.956 0.578 CB 1.852 46 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 34 B: 37 C: 33 CC for partial structure against native data = 40.50 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.899, Connect. = 0.801 for dens.mod. cycle 1 = 0.300, Contrast = 1.018, Connect. = 0.823 for dens.mod. cycle 2 = 0.300, Contrast = 1.221, Connect. = 0.844 for dens.mod. cycle 3 = 0.300, Contrast = 1.250, Connect. = 0.847 for dens.mod. cycle 4 = 0.300, Contrast = 1.271, Connect. = 0.848 for dens.mod. cycle 5 = 0.300, Contrast = 1.275, Connect. = 0.849 for dens.mod. cycle 6 = 0.300, Contrast = 1.279, Connect. = 0.849 for dens.mod. cycle 7 = 0.300, Contrast = 1.280, Connect. = 0.850 for dens.mod. cycle 8 = 0.300, Contrast = 1.279, Connect. = 0.850 for dens.mod. cycle 9 = 0.300, Contrast = 1.279, Connect. = 0.850 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1023 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 145 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 55.469 2.512 1.306 0.788 0.895 0.737 CA 1.907 B: 19 54.145 2.415 1.088 0.880 1.000 0.722 CA 1.835 19 residues pruned to eliminate duplicates C: 22 72.432 2.593 1.440 0.914 0.952 0.762 CB 1.856 D: 23 77.248 2.615 1.387 0.918 1.000 0.818 CB 1.862 22 residues pruned to eliminate duplicates E: 27 73.581 2.524 1.273 0.952 1.000 0.615 CB 1.732 F: 22 75.724 2.681 1.450 0.939 0.952 0.810 CB 1.836 22 residues pruned to eliminate duplicates G: 23 75.674 2.646 1.345 0.937 1.000 0.773 CB 1.809 23 residues pruned to eliminate duplicates H: 19 63.840 2.393 1.499 0.881 0.944 0.778 CA 1.929 19 residues pruned to eliminate duplicates I: 20 50.403 2.340 1.160 0.856 0.895 0.684 CA 1.885 20 residues pruned to eliminate duplicates J: 17 69.580 2.606 1.426 0.889 0.938 0.812 CA 2.112 17 residues pruned to eliminate duplicates K: 28 71.743 2.488 1.422 0.959 0.926 0.481 CB 1.696 28 residues pruned to eliminate duplicates L: 20 46.965 2.364 1.007 0.879 0.895 0.789 CA 1.841 20 residues pruned to eliminate duplicates M: 24 57.824 2.497 1.106 0.923 0.957 0.739 CB 1.685 24 residues pruned to eliminate duplicates N: 20 45.866 2.337 0.980 0.883 0.895 0.632 CA 1.838 20 residues pruned to eliminate duplicates O: 18 57.455 2.457 1.097 0.926 1.000 0.824 CA 1.896 18 residues pruned to eliminate duplicates P: 29 78.364 2.425 1.374 0.962 1.000 0.750 CB 1.760 27 residues pruned to eliminate duplicates Q: 22 68.369 2.631 1.124 0.921 1.000 0.905 CB 1.878 23 residues pruned to eliminate duplicates R: 28 60.780 2.435 0.915 0.914 0.963 0.741 CB 1.841 28 residues pruned to eliminate duplicates S: 17 65.940 2.636 1.352 0.934 0.875 0.812 CA 2.119 17 residues pruned to eliminate duplicates T: 19 43.949 2.377 0.932 0.869 1.000 0.833 CA 1.648 19 residues pruned to eliminate duplicates U: 23 77.409 2.613 1.451 0.938 1.000 0.818 CB 1.792 23 residues pruned to eliminate duplicates V: 28 72.872 2.511 1.187 0.964 0.963 0.667 CB 1.811 28 residues pruned to eliminate duplicates W: 29 81.402 2.444 1.475 0.960 1.000 0.571 CB 1.742 29 residues pruned to eliminate duplicates X: 28 65.875 2.498 1.100 0.941 0.963 0.630 CB 1.742 28 residues pruned to eliminate duplicates Y: 14 49.644 2.637 1.115 0.923 0.923 0.769 CB 1.880 14 residues pruned to eliminate duplicates Z: 27 68.341 2.522 1.172 0.964 0.923 0.808 CB 1.811 27 residues pruned to eliminate duplicates Z: 27 73.854 2.511 1.344 0.947 0.962 0.769 CB 1.768 27 residues pruned to eliminate duplicates Z: 22 71.461 2.668 1.160 0.936 1.000 0.857 CB 1.884 22 residues pruned to eliminate duplicates Z: 12 38.611 2.541 0.993 0.925 1.000 0.909 CB 1.613 12 residues pruned to eliminate duplicates Z: 28 73.358 2.456 1.357 0.916 1.000 0.593 CB 1.722 28 residues pruned to eliminate duplicates Z: 21 54.728 2.296 1.303 0.839 0.950 0.600 CA 1.818 21 residues pruned to eliminate duplicates Z: 27 68.451 2.515 1.194 0.956 0.923 0.731 CB 1.809 27 residues pruned to eliminate duplicates Z: 18 46.237 2.554 0.877 0.861 0.882 0.765 CA 1.947 18 residues pruned to eliminate duplicates Z: 40 39.586 2.197 0.735 0.604 0.872 0.667 CB 1.727 Z: 27 74.579 2.549 1.162 0.967 1.000 0.808 CB 1.810 27 residues pruned to eliminate duplicates Z: 28 56.575 2.516 0.592 0.961 1.000 0.926 CA 1.861 28 residues pruned to eliminate duplicates Z: 27 60.634 2.506 0.798 0.967 1.000 0.885 CA 1.798 27 residues pruned to eliminate duplicates Z: 23 74.440 2.599 1.521 0.929 0.955 0.727 CB 1.776 23 residues pruned to eliminate duplicates Z: 30 69.240 2.511 1.348 0.884 0.897 0.552 CB 1.757 30 residues pruned to eliminate duplicates Z: 19 61.130 2.412 1.578 0.881 0.889 0.556 CA 1.888 19 residues pruned to eliminate duplicates Z: 28 61.265 2.443 0.871 0.953 1.000 0.926 CA 1.775 28 residues pruned to eliminate duplicates Z: 13 30.300 2.302 0.611 0.795 1.000 0.833 CA 1.822 15 residues pruned to eliminate duplicates Z: 23 67.742 2.623 1.147 0.943 1.000 0.818 CB 1.777 23 residues pruned to eliminate duplicates Z: 61 74.186 2.401 1.032 0.697 0.950 0.650 CB 1.726 42 residues pruned to eliminate duplicates Z: 27 76.206 2.490 1.463 0.960 0.962 0.654 CB 1.736 27 residues pruned to eliminate duplicates Z: 15 30.353 2.220 0.579 0.895 0.929 0.929 CA 1.786 15 residues pruned to eliminate duplicates Z: 6 14.552 2.185 0.341 0.864 1.000 1.000 CA 1.628 6 residues pruned to eliminate duplicates Z: 15 44.952 2.226 1.197 0.939 1.000 0.857 CB 1.707 15 residues pruned to eliminate duplicates Z: 17 54.819 2.593 1.022 0.919 0.875 0.750 CA 2.106 17 residues pruned to eliminate duplicates Z: 15 21.569 2.157 0.768 0.672 0.857 0.643 CB 1.504 14 residues pruned to eliminate duplicates Z: 15 30.021 2.111 1.225 0.738 0.929 0.714 CB 1.485 14 residues pruned to eliminate duplicates Z: 28 55.397 2.485 0.654 0.957 1.000 0.889 CA 1.780 28 residues pruned to eliminate duplicates Z: 16 38.467 2.206 1.021 0.877 0.933 0.733 CB 1.733 16 residues pruned to eliminate duplicates Z: 24 58.003 2.551 0.925 0.873 0.957 0.826 CB 1.875 24 residues pruned to eliminate duplicates Z: 17 31.248 2.142 0.769 0.852 0.938 0.812 CA 1.627 17 residues pruned to eliminate duplicates Z: 27 59.840 2.527 0.765 0.950 0.962 0.769 CB 1.887 27 residues pruned to eliminate duplicates Z: 16 45.078 2.159 1.166 0.945 1.000 0.800 CB 1.722 16 residues pruned to eliminate duplicates Z: 28 74.213 2.453 1.459 0.957 0.963 0.519 CB 1.688 28 residues pruned to eliminate duplicates Z: 29 53.699 2.393 0.699 0.957 0.964 0.786 CA 1.776 29 residues pruned to eliminate duplicates Z: 7 21.057 2.233 0.529 0.850 1.000 0.500 CA 1.866 7 residues pruned to eliminate duplicates Z: 20 58.935 2.465 1.193 0.937 1.000 0.842 CB 1.740 20 residues pruned to eliminate duplicates Z: 14 28.063 2.187 0.926 0.771 1.000 0.692 CB 1.453 15 residues pruned to eliminate duplicates Z: 24 69.520 2.518 1.395 0.925 1.000 0.609 CB 1.687 24 residues pruned to eliminate duplicates Z: 23 74.348 2.613 1.400 0.933 1.000 0.591 CB 1.763 23 residues pruned to eliminate duplicates Z: 17 35.255 2.152 1.054 0.839 0.875 0.750 CB 1.701 17 residues pruned to eliminate duplicates Z: 17 65.721 2.598 1.306 0.918 0.938 0.625 CB 2.063 17 residues pruned to eliminate duplicates Z: 18 42.460 2.521 0.687 0.881 1.000 0.824 CA 1.754 18 residues pruned to eliminate duplicates Z: 26 47.789 2.472 0.558 0.941 0.960 0.880 CA 1.793 26 residues pruned to eliminate duplicates Z: 29 74.964 2.515 1.287 0.921 0.964 0.536 CB 1.798 29 residues pruned to eliminate duplicates Z: 19 44.410 2.228 1.294 0.823 0.944 0.778 CA 1.639 19 residues pruned to eliminate duplicates Z: 19 60.658 2.376 1.391 0.874 0.944 0.556 CA 1.939 19 residues pruned to eliminate duplicates Z: 14 29.916 2.246 0.644 0.781 1.000 0.846 CA 1.754 14 residues pruned to eliminate duplicates Z: 29 55.510 2.414 0.721 0.964 1.000 0.893 CA 1.724 29 residues pruned to eliminate duplicates Z: 28 42.797 2.397 0.517 0.948 0.963 0.963 CA 1.625 28 residues pruned to eliminate duplicates Z: 36 61.470 2.546 1.228 0.705 0.914 0.486 CB 1.663 36 residues pruned to eliminate duplicates Z: 14 28.023 2.167 0.937 0.863 0.923 0.846 CB 1.471 14 residues pruned to eliminate duplicates Z: 13 32.272 2.256 0.997 0.781 0.917 0.583 CB 1.761 13 residues pruned to eliminate duplicates Z: 16 43.308 2.220 1.056 0.881 1.000 0.600 CB 1.774 16 residues pruned to eliminate duplicates Z: 14 40.149 2.310 0.810 0.927 1.000 0.846 CA 1.866 14 residues pruned to eliminate duplicates Z: 15 44.607 2.241 1.261 0.919 0.929 0.857 CB 1.786 15 residues pruned to eliminate duplicates Z: 30 57.552 2.602 1.127 0.751 0.966 0.621 CB 1.599 30 residues pruned to eliminate duplicates Z: 17 43.121 2.138 1.309 0.909 1.000 0.812 CB 1.549 17 residues pruned to eliminate duplicates Z: 7 16.755 2.130 0.366 0.862 1.000 0.500 CA 1.725 Z: 7 23.099 2.165 0.713 0.850 1.000 0.500 CA 1.884 14 residues pruned to eliminate duplicates Z: 20 52.985 2.474 0.991 0.952 1.000 1.000 CB 1.700 20 residues pruned to eliminate duplicates Z: 24 60.000 2.516 1.075 0.906 1.000 0.783 CB 1.705 24 residues pruned to eliminate duplicates Z: 13 41.601 2.530 1.184 0.845 0.917 0.500 CB 1.763 13 residues pruned to eliminate duplicates Z: 15 39.695 2.253 1.107 0.908 0.929 0.857 CB 1.709 15 residues pruned to eliminate duplicates Z: 28 54.351 2.480 0.674 0.950 1.000 0.926 CA 1.738 28 residues pruned to eliminate duplicates Z: 15 34.574 2.261 1.232 0.856 0.857 0.571 CB 1.576 15 residues pruned to eliminate duplicates Z: 23 62.251 2.573 0.913 0.940 1.000 0.955 CB 1.872 23 residues pruned to eliminate duplicates Z: 6 4.256 1.793 0.342 0.394 0.600 0.600 N 1.474 Z: 75 102.360 2.579 1.003 0.773 0.959 0.770 CB 1.886 76 residues pruned to eliminate duplicates Z: 18 66.251 2.573 1.328 0.901 0.941 0.706 CA 2.035 18 residues pruned to eliminate duplicates Z: 28 57.621 2.501 0.710 0.963 1.000 0.963 CA 1.772 28 residues pruned to eliminate duplicates Z: 15 36.294 2.195 1.291 0.910 0.857 0.714 CB 1.596 15 residues pruned to eliminate duplicates Z: 13 34.157 2.287 1.098 0.772 0.917 0.750 CB 1.762 13 residues pruned to eliminate duplicates Z: 28 78.004 2.420 1.335 0.952 1.000 0.481 CB 1.829 28 residues pruned to eliminate duplicates Z: 16 24.973 2.190 0.690 0.734 0.867 0.600 CB 1.629 16 residues pruned to eliminate duplicates Z: 11 40.224 2.624 0.782 0.880 1.000 0.800 CB 1.972 11 residues pruned to eliminate duplicates Z: 17 24.113 1.972 0.609 0.841 0.938 0.875 CB 1.511 17 residues pruned to eliminate duplicates Z: 80 103.808 2.504 1.289 0.782 0.924 0.658 CB 1.721 80 residues pruned to eliminate duplicates Z: 23 34.049 2.369 0.310 0.943 1.000 1.000 CA 1.620 23 residues pruned to eliminate duplicates Z: 37 47.177 2.296 0.920 0.607 0.917 0.694 CB 1.758 22 residues pruned to eliminate duplicates Z: 6 4.827 1.481 0.137 0.812 1.000 1.000 CA 0.977 6 residues pruned to eliminate duplicates Z: 37 63.861 2.520 1.203 0.696 0.917 0.528 CB 1.748 37 residues pruned to eliminate duplicates Z: 9 20.697 2.164 1.190 0.768 1.000 1.000 CA 1.217 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 79 124.095 2.597 1.291 0.815 0.987 0.641 CB 1.820 79 residues pruned to eliminate duplicates Z: 111 128.915 2.530 1.173 0.776 0.964 0.718 CB 1.818 111 residues pruned to eliminate duplicates Z: 76 106.296 2.549 1.211 0.780 0.920 0.587 CB 1.850 76 residues pruned to eliminate duplicates Z: 111 135.763 2.539 1.242 0.777 0.964 0.645 CB 1.849 111 residues pruned to eliminate duplicates Z: 86 120.172 2.597 1.260 0.780 0.953 0.694 CB 1.821 92 residues pruned to eliminate duplicates Z: 24 68.304 2.692 1.061 0.854 1.000 0.783 CB 1.895 24 residues pruned to eliminate duplicates Z: 112 132.537 2.523 1.243 0.777 0.964 0.595 CB 1.806 111 residues pruned to eliminate duplicates Z: 23 72.853 2.612 1.308 0.944 1.000 0.773 CB 1.785 23 residues pruned to eliminate duplicates Z: 66 81.109 2.505 1.012 0.699 0.938 0.708 CB 1.774 66 residues pruned to eliminate duplicates Z: 31 69.788 2.601 1.236 0.774 1.000 0.733 CB 1.719 31 residues pruned to eliminate duplicates Z: 32 68.272 2.548 1.227 0.745 0.968 0.677 CB 1.794 32 residues pruned to eliminate duplicates Z: 80 123.591 2.597 1.335 0.809 0.962 0.633 CB 1.821 81 residues pruned to eliminate duplicates Z: 23 66.949 2.651 1.024 0.925 1.000 0.955 CB 1.866 23 residues pruned to eliminate duplicates Z: 67 82.832 2.486 1.062 0.688 0.939 0.652 CB 1.783 67 residues pruned to eliminate duplicates Z: 111 129.525 2.530 1.222 0.760 0.955 0.664 CB 1.826 111 residues pruned to eliminate duplicates Z: 66 73.564 2.463 0.949 0.666 0.923 0.738 CB 1.766 66 residues pruned to eliminate duplicates Z: 65 89.467 2.504 1.119 0.702 0.953 0.750 CB 1.840 65 residues pruned to eliminate duplicates Z: 64 89.212 2.496 1.134 0.718 0.952 0.683 CB 1.818 64 residues pruned to eliminate duplicates Z: 111 125.121 2.526 1.252 0.746 0.936 0.636 CB 1.797 111 residues pruned to eliminate duplicates Z: 63 86.947 2.508 1.060 0.731 0.968 0.742 CB 1.794 63 residues pruned to eliminate duplicates Z: 66 87.651 2.497 1.160 0.710 0.954 0.677 CB 1.746 66 residues pruned to eliminate duplicates Z: 63 86.446 2.508 1.053 0.729 0.968 0.694 CB 1.792 63 residues pruned to eliminate duplicates Z: 64 84.001 2.475 1.110 0.710 0.968 0.794 CB 1.729 64 residues pruned to eliminate duplicates Z: 111 132.093 2.537 1.243 0.771 0.955 0.645 CB 1.824 110 residues pruned to eliminate duplicates Z: 24 78.781 2.537 1.456 0.925 1.000 0.957 CB 1.850 24 residues pruned to eliminate duplicates Z: 63 90.130 2.503 1.120 0.732 0.968 0.677 CB 1.810 63 residues pruned to eliminate duplicates Z: 66 78.968 2.489 1.020 0.692 0.938 0.692 CB 1.741 66 residues pruned to eliminate duplicates Z: 110 129.147 2.524 1.201 0.752 0.972 0.615 CB 1.828 110 residues pruned to eliminate duplicates Z: 65 84.199 2.489 1.051 0.693 0.953 0.672 CB 1.813 65 residues pruned to eliminate duplicates Z: 113 132.793 2.506 1.217 0.776 0.973 0.607 CB 1.818 112 residues pruned to eliminate duplicates Z: 7 21.544 2.219 1.042 0.782 0.833 0.167 CA 1.816 7 residues pruned to eliminate duplicates Z: 36 45.642 2.322 0.881 0.624 0.886 0.686 CB 1.774 36 residues pruned to eliminate duplicates Z: 64 89.461 2.467 1.163 0.714 0.968 0.667 CB 1.796 64 residues pruned to eliminate duplicates Z: 42 59.787 2.572 1.006 0.661 0.927 0.537 CB 1.682 42 residues pruned to eliminate duplicates Z: 39 44.077 2.266 0.919 0.589 0.895 0.632 CB 1.687 39 residues pruned to eliminate duplicates Z: 36 40.632 2.280 0.818 0.599 0.857 0.771 CB 1.759 36 residues pruned to eliminate duplicates Z: 37 39.756 2.256 0.655 0.668 0.861 0.694 CB 1.764 37 residues pruned to eliminate duplicates Z: 66 76.326 2.476 0.978 0.690 0.923 0.631 CB 1.759 66 residues pruned to eliminate duplicates Z: 35 47.336 2.295 0.966 0.635 0.882 0.706 CB 1.797 35 residues pruned to eliminate duplicates Z: 35 52.886 2.287 0.991 0.649 0.971 0.706 CB 1.786 35 residues pruned to eliminate duplicates Z: 74 74.276 2.376 0.993 0.701 0.877 0.575 CB 1.743 74 residues pruned to eliminate duplicates Z: 32 53.007 2.365 0.890 0.690 0.935 0.774 CB 1.913 32 residues pruned to eliminate duplicates Z: 35 47.430 2.310 0.973 0.649 0.882 0.676 CB 1.760 35 residues pruned to eliminate duplicates Z: 34 53.105 2.324 0.884 0.657 0.970 0.727 CA 1.881 34 residues pruned to eliminate duplicates Z: 36 50.490 2.283 0.858 0.642 0.971 0.714 CB 1.814 36 residues pruned to eliminate duplicates Z: 37 48.044 2.284 0.881 0.618 0.944 0.667 CB 1.765 37 residues pruned to eliminate duplicates Z: 33 53.776 2.359 0.933 0.649 0.969 0.750 CB 1.873 33 residues pruned to eliminate duplicates Z: 22 42.427 2.291 0.944 0.647 0.952 0.810 CA 1.903 22 residues pruned to eliminate duplicates Z: 35 43.137 2.255 0.908 0.589 0.853 0.676 CB 1.851 35 residues pruned to eliminate duplicates Z: 40 43.141 2.264 0.692 0.640 0.872 0.769 CB 1.814 40 residues pruned to eliminate duplicates Z: 32 56.562 2.382 0.934 0.705 0.968 0.806 CB 1.891 32 residues pruned to eliminate duplicates Z: 67 79.454 2.481 1.075 0.692 0.939 0.561 CB 1.697 67 residues pruned to eliminate duplicates Z: 36 44.655 2.284 0.840 0.616 0.914 0.743 CB 1.760 36 residues pruned to eliminate duplicates Z: 35 52.935 2.273 0.916 0.657 0.971 0.765 CB 1.856 35 residues pruned to eliminate duplicates Z: 108 113.425 2.487 1.214 0.715 0.925 0.617 CB 1.771 108 residues pruned to eliminate duplicates Z: 35 53.488 2.335 0.980 0.657 0.941 0.647 CB 1.822 35 residues pruned to eliminate duplicates Z: 35 50.114 2.320 0.916 0.651 0.941 0.765 CB 1.785 35 residues pruned to eliminate duplicates Z: 34 55.855 2.246 1.116 0.680 0.970 0.727 CB 1.788 34 residues pruned to eliminate duplicates Z: 64 78.420 2.457 1.205 0.660 0.921 0.667 CB 1.708 64 residues pruned to eliminate duplicates Z: 35 56.918 2.297 1.101 0.654 0.971 0.765 CB 1.805 35 residues pruned to eliminate duplicates Z: 61 84.625 2.475 1.200 0.696 0.967 0.717 CB 1.736 61 residues pruned to eliminate duplicates Z: 20 58.263 2.399 1.304 0.717 1.000 0.842 CB 1.987 20 residues pruned to eliminate duplicates Z: 36 51.195 2.304 1.021 0.639 0.943 0.629 CB 1.731 36 residues pruned to eliminate duplicates Z: 70 94.064 2.556 1.015 0.763 0.928 0.768 CB 1.877 70 residues pruned to eliminate duplicates Z: 18 46.856 2.511 1.040 0.823 0.941 0.882 CB 1.781 18 residues pruned to eliminate duplicates Z: 45 93.717 2.608 0.983 0.877 0.977 0.795 CB 2.031 45 residues pruned to eliminate duplicates Z: 112 128.768 2.539 1.072 0.774 0.973 0.739 CB 1.873 110 residues pruned to eliminate duplicates Z: 19 54.400 2.463 1.045 0.944 1.000 0.833 CB 1.763 19 residues pruned to eliminate duplicates Z: 46 93.809 2.545 1.064 0.892 0.978 0.844 CA 1.956 46 residues pruned to eliminate duplicates Z: 111 120.531 2.533 1.009 0.762 0.973 0.745 CB 1.840 111 residues pruned to eliminate duplicates Z: 80 109.777 2.571 0.989 0.808 0.975 0.797 CB 1.893 80 residues pruned to eliminate duplicates Z: 108 108.185 2.489 0.971 0.749 0.935 0.692 CB 1.827 108 residues pruned to eliminate duplicates Z: 21 56.884 2.533 1.044 0.944 0.950 0.850 CB 1.792 21 residues pruned to eliminate duplicates Z: 20 58.993 2.505 1.298 0.948 0.947 0.842 CB 1.713 20 residues pruned to eliminate duplicates Z: 45 93.650 2.603 1.047 0.873 0.977 0.795 CB 1.974 45 residues pruned to eliminate duplicates Z: 111 125.091 2.545 0.995 0.787 0.973 0.773 CB 1.877 111 residues pruned to eliminate duplicates Z: 58 73.718 2.445 0.955 0.753 0.912 0.632 CA 1.787 58 residues pruned to eliminate duplicates Z: 111 120.152 2.527 0.998 0.763 0.964 0.745 CB 1.864 111 residues pruned to eliminate duplicates Z: 44 104.789 2.609 1.240 0.900 0.977 0.721 CB 2.000 44 residues pruned to eliminate duplicates Z: 87 99.813 2.483 1.105 0.738 0.919 0.674 CB 1.811 87 residues pruned to eliminate duplicates Z: 45 106.025 2.578 1.292 0.892 1.000 0.659 CB 1.943 45 residues pruned to eliminate duplicates Z: 15 40.723 2.439 1.016 0.913 1.000 0.714 CA 1.566 15 residues pruned to eliminate duplicates Z: 46 95.964 2.560 1.177 0.868 0.978 0.622 CB 1.919 46 residues pruned to eliminate duplicates Z: 111 121.243 2.526 1.047 0.770 0.955 0.745 CB 1.844 111 residues pruned to eliminate duplicates Z: 112 128.708 2.529 1.112 0.779 0.964 0.766 CB 1.855 112 residues pruned to eliminate duplicates Z: 20 56.184 2.467 1.113 0.832 1.000 0.842 CA 1.857 20 residues pruned to eliminate duplicates Z: 111 117.921 2.520 1.067 0.759 0.936 0.700 CB 1.830 111 residues pruned to eliminate duplicates Z: 46 106.047 2.540 1.358 0.882 0.978 0.578 CB 1.953 46 residues pruned to eliminate duplicates Z: 79 121.979 2.601 1.206 0.820 0.987 0.718 CB 1.848 79 residues pruned to eliminate duplicates Z: 48 87.990 2.527 1.182 0.834 0.915 0.638 CB 1.908 48 residues pruned to eliminate duplicates Z: 80 117.551 2.573 1.236 0.791 0.962 0.620 CB 1.850 82 residues pruned to eliminate duplicates Z: 19 65.987 2.459 1.385 0.899 1.000 0.778 CA 1.896 19 residues pruned to eliminate duplicates Z: 70 118.201 2.620 1.199 0.843 0.957 0.696 CB 1.923 70 residues pruned to eliminate duplicates Z: 19 61.099 2.420 1.431 0.888 0.944 0.778 CA 1.868 19 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 44.89 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.890, Connect. = 0.801 for dens.mod. cycle 1 = 0.300, Contrast = 1.008, Connect. = 0.824 for dens.mod. cycle 2 = 0.300, Contrast = 1.221, Connect. = 0.844 for dens.mod. cycle 3 = 0.300, Contrast = 1.251, Connect. = 0.846 for dens.mod. cycle 4 = 0.300, Contrast = 1.272, Connect. = 0.848 for dens.mod. cycle 5 = 0.300, Contrast = 1.275, Connect. = 0.849 for dens.mod. cycle 6 = 0.300, Contrast = 1.281, Connect. = 0.850 for dens.mod. cycle 7 = 0.300, Contrast = 1.280, Connect. = 0.850 for dens.mod. cycle 8 = 0.300, Contrast = 1.281, Connect. = 0.850 for dens.mod. cycle 9 = 0.300, Contrast = 1.277, Connect. = 0.850 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1025 peaks > 0.5 sigma used to seed fragment search Space for about 329 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 64.227 2.699 1.358 0.945 0.900 0.700 CB 1.735 B: 18 60.044 2.511 1.316 0.918 0.882 0.765 CB 2.001 C: 19 61.341 2.443 1.364 0.910 0.944 0.556 CA 1.880 19 residues pruned to eliminate duplicates D: 18 45.545 2.506 0.797 0.890 0.941 0.882 CA 1.875 18 residues pruned to eliminate duplicates E: 18 72.588 2.587 1.498 0.903 0.941 0.765 CA 2.063 17 residues pruned to eliminate duplicates F: 13 54.418 2.698 1.481 0.944 1.000 0.917 CB 1.625 13 residues pruned to eliminate duplicates G: 23 62.938 2.521 1.317 0.942 0.955 0.591 CB 1.668 23 residues pruned to eliminate duplicates H: 16 52.921 2.541 1.197 0.935 1.000 0.800 CB 1.706 15 residues pruned to eliminate duplicates I: 28 68.245 2.522 1.072 0.954 0.963 0.741 CB 1.794 J: 18 48.891 2.481 1.165 0.916 0.824 0.824 CA 1.892 18 residues pruned to eliminate duplicates K: 16 48.401 2.476 0.989 0.864 0.933 0.733 CA 1.993 16 residues pruned to eliminate duplicates L: 28 74.714 2.546 1.289 0.950 0.963 0.593 CB 1.767 28 residues pruned to eliminate duplicates M: 23 70.686 2.575 1.178 0.936 1.000 0.773 CA 1.871 23 residues pruned to eliminate duplicates N: 18 45.984 2.482 0.790 0.875 1.000 0.941 CA 1.826 18 residues pruned to eliminate duplicates O: 23 66.357 2.523 1.420 0.911 0.909 0.773 CB 1.806 23 residues pruned to eliminate duplicates P: 28 57.232 2.509 0.658 0.948 1.000 0.926 CA 1.829 28 residues pruned to eliminate duplicates Q: 23 61.074 2.602 0.992 0.910 1.000 0.864 CB 1.781 23 residues pruned to eliminate duplicates R: 17 67.721 2.646 1.225 0.940 0.938 0.562 CB 2.130 18 residues pruned to eliminate duplicates S: 19 45.452 2.428 0.936 0.887 0.944 0.889 CA 1.741 19 residues pruned to eliminate duplicates T: 28 80.659 2.531 1.482 0.963 0.963 0.444 CB 1.754 28 residues pruned to eliminate duplicates U: 18 53.892 2.507 1.155 0.947 1.000 0.765 CB 1.672 18 residues pruned to eliminate duplicates V: 20 47.915 2.336 1.198 0.850 0.895 0.789 CA 1.772 20 residues pruned to eliminate duplicates W: 27 62.156 2.507 1.201 0.930 0.923 0.385 CB 1.673 27 residues pruned to eliminate duplicates X: 27 78.267 2.584 1.233 0.967 1.000 0.808 CB 1.812 27 residues pruned to eliminate duplicates Y: 18 45.054 2.536 0.680 0.914 0.941 0.824 CA 1.928 18 residues pruned to eliminate duplicates Z: 23 69.278 2.576 1.120 0.914 1.000 0.864 CA 1.912 23 residues pruned to eliminate duplicates Z: 23 47.897 2.557 0.713 0.911 0.955 0.818 CB 1.731 23 residues pruned to eliminate duplicates Z: 17 32.468 2.158 0.697 0.857 0.938 0.688 CA 1.743 Z: 19 38.580 2.381 0.764 0.869 0.889 0.778 CA 1.780 19 residues pruned to eliminate duplicates Z: 29 59.994 2.443 1.004 0.921 0.929 0.750 CB 1.755 29 residues pruned to eliminate duplicates Z: 8 21.168 2.001 0.985 0.830 1.000 0.714 CA 1.514 Z: 30 76.522 2.548 1.412 0.860 0.931 0.621 CB 1.826 30 residues pruned to eliminate duplicates Z: 28 85.547 2.516 1.454 0.964 1.000 0.333 CB 1.821 28 residues pruned to eliminate duplicates Z: 23 77.585 2.641 1.424 0.930 0.955 0.864 CB 1.894 22 residues pruned to eliminate duplicates Z: 23 62.570 2.594 1.061 0.895 0.955 0.773 CB 1.874 23 residues pruned to eliminate duplicates Z: 15 33.505 2.133 1.000 0.760 1.000 0.857 CA 1.666 Z: 29 74.613 2.473 1.396 0.949 1.000 0.357 CB 1.643 29 residues pruned to eliminate duplicates Z: 15 49.603 2.339 1.189 0.937 1.000 0.929 CA 1.802 17 residues pruned to eliminate duplicates Z: 28 63.525 2.482 0.989 0.953 0.963 0.815 CB 1.771 28 residues pruned to eliminate duplicates Z: 23 62.108 2.538 1.290 0.928 1.000 0.636 CB 1.595 23 residues pruned to eliminate duplicates Z: 38 41.910 2.269 0.702 0.617 0.892 0.730 CB 1.791 39 residues pruned to eliminate duplicates Z: 80 120.729 2.596 1.358 0.806 0.962 0.494 CB 1.766 76 residues pruned to eliminate duplicates Z: 21 35.076 2.237 0.789 0.796 1.000 0.750 CA 1.513 21 residues pruned to eliminate duplicates Z: 18 57.703 2.492 1.519 0.924 0.824 0.529 CB 1.902 18 residues pruned to eliminate duplicates Z: 22 60.356 2.485 0.966 0.956 1.000 0.857 CB 1.852 22 residues pruned to eliminate duplicates Z: 15 22.824 2.137 0.763 0.668 0.857 0.357 CB 1.617 15 residues pruned to eliminate duplicates Z: 24 59.833 2.556 0.939 0.907 0.957 0.739 CB 1.870 24 residues pruned to eliminate duplicates Z: 14 37.387 2.322 0.877 0.811 1.000 0.615 CA 1.814 14 residues pruned to eliminate duplicates Z: 16 31.980 2.099 0.935 0.827 1.000 0.667 CB 1.533 16 residues pruned to eliminate duplicates Z: 29 69.773 2.456 1.120 0.962 1.000 0.714 CB 1.732 29 residues pruned to eliminate duplicates Z: 20 41.053 2.496 0.554 0.936 0.947 0.947 CB 1.785 20 residues pruned to eliminate duplicates Z: 29 57.903 2.434 0.988 0.908 0.929 0.750 CB 1.729 29 residues pruned to eliminate duplicates Z: 23 59.235 2.612 0.817 0.927 1.000 0.955 CA 1.864 23 residues pruned to eliminate duplicates Z: 34 50.096 2.322 0.821 0.698 0.909 0.758 CA 1.894 34 residues pruned to eliminate duplicates Z: 17 25.574 2.069 0.965 0.686 0.875 0.625 CB 1.515 17 residues pruned to eliminate duplicates Z: 23 64.497 2.603 0.974 0.936 1.000 0.864 CA 1.864 23 residues pruned to eliminate duplicates Z: 15 44.578 2.284 1.360 0.872 0.929 0.714 CB 1.735 15 residues pruned to eliminate duplicates Z: 27 53.680 2.521 0.671 0.924 0.962 0.885 CB 1.825 27 residues pruned to eliminate duplicates Z: 14 27.113 2.275 0.741 0.690 0.846 0.538 CB 1.885 14 residues pruned to eliminate duplicates Z: 18 57.309 2.526 1.036 0.890 1.000 0.765 CA 1.945 18 residues pruned to eliminate duplicates Z: 8 19.427 2.034 0.647 0.825 1.000 0.714 CA 1.654 8 residues pruned to eliminate duplicates Z: 14 44.407 2.363 0.903 0.939 1.000 0.846 CA 1.903 14 residues pruned to eliminate duplicates Z: 15 38.440 2.317 0.932 0.868 0.929 0.786 CB 1.807 15 residues pruned to eliminate duplicates Z: 28 75.256 2.518 1.386 0.956 0.963 0.407 CB 1.719 28 residues pruned to eliminate duplicates Z: 29 53.071 2.366 1.173 0.897 0.857 0.464 CB 1.630 29 residues pruned to eliminate duplicates Z: 27 74.896 2.553 1.459 0.961 0.923 0.538 CB 1.735 27 residues pruned to eliminate duplicates Z: 28 56.638 2.486 0.702 0.939 1.000 0.926 CA 1.790 28 residues pruned to eliminate duplicates Z: 28 71.692 2.523 1.142 0.952 0.963 0.741 CB 1.826 28 residues pruned to eliminate duplicates Z: 19 58.115 2.522 1.270 0.842 0.889 0.667 CB 2.005 19 residues pruned to eliminate duplicates Z: 110 121.692 2.519 1.175 0.766 0.927 0.633 CB 1.814 111 residues pruned to eliminate duplicates Z: 28 84.216 2.590 1.455 0.926 1.000 0.481 CB 1.787 28 residues pruned to eliminate duplicates Z: 15 44.180 2.245 1.370 0.884 0.929 0.786 CB 1.727 15 residues pruned to eliminate duplicates Z: 28 58.534 2.559 0.789 0.921 0.963 0.926 CB 1.798 28 residues pruned to eliminate duplicates Z: 16 43.795 2.186 1.347 0.880 0.933 0.800 CA 1.711 16 residues pruned to eliminate duplicates Z: 14 37.527 2.294 1.068 0.841 0.923 0.769 CA 1.773 14 residues pruned to eliminate duplicates Z: 36 50.394 2.455 1.175 0.610 0.914 0.571 CB 1.573 36 residues pruned to eliminate duplicates Z: 28 48.939 2.394 0.593 0.940 0.963 0.926 CA 1.781 28 residues pruned to eliminate duplicates Z: 28 61.402 2.455 1.285 0.940 0.889 0.704 CB 1.646 28 residues pruned to eliminate duplicates Z: 16 46.743 2.237 1.372 0.922 0.933 0.800 CB 1.713 16 residues pruned to eliminate duplicates Z: 14 42.440 2.533 1.065 0.895 1.000 0.846 CB 1.613 14 residues pruned to eliminate duplicates Z: 22 76.067 2.649 1.484 0.935 0.952 0.714 CB 1.846 22 residues pruned to eliminate duplicates Z: 17 28.193 2.116 0.752 0.848 0.938 0.750 CA 1.505 17 residues pruned to eliminate duplicates Z: 16 24.360 2.064 0.733 0.743 0.867 0.600 CA 1.633 16 residues pruned to eliminate duplicates Z: 16 40.677 2.184 1.055 0.899 1.000 0.800 CA 1.673 16 residues pruned to eliminate duplicates Z: 15 34.674 2.263 0.765 0.937 0.929 0.786 CA 1.740 15 residues pruned to eliminate duplicates Z: 6 19.548 2.288 0.606 0.848 1.000 0.800 CA 1.764 6 residues pruned to eliminate duplicates Z: 28 56.452 2.385 1.115 0.942 0.926 0.556 CB 1.613 28 residues pruned to eliminate duplicates Z: 14 27.385 2.253 0.693 0.726 0.923 0.692 CB 1.758 14 residues pruned to eliminate duplicates Z: 28 60.900 2.478 0.895 0.935 1.000 0.852 CB 1.740 28 residues pruned to eliminate duplicates Z: 29 73.391 2.460 1.363 0.954 1.000 0.500 CB 1.641 29 residues pruned to eliminate duplicates Z: 14 29.392 2.258 0.458 0.801 1.000 0.846 CA 1.903 14 residues pruned to eliminate duplicates Z: 51 88.833 2.522 1.353 0.808 0.900 0.520 CB 1.798 51 residues pruned to eliminate duplicates Z: 16 23.446 2.074 0.655 0.742 0.933 0.800 CB 1.522 16 residues pruned to eliminate duplicates Z: 15 26.469 2.505 0.860 0.593 0.857 0.714 CB 1.622 15 residues pruned to eliminate duplicates Z: 7 9.435 1.862 0.869 0.772 0.833 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 16 49.912 2.514 1.297 0.929 0.933 0.333 CB 1.673 16 residues pruned to eliminate duplicates Z: 12 40.018 2.639 1.109 0.843 0.818 0.455 CB 1.974 12 residues pruned to eliminate duplicates Z: 14 27.129 2.302 0.556 0.836 0.846 0.692 CA 1.858 14 residues pruned to eliminate duplicates Z: 77 109.024 2.604 1.030 0.779 0.961 0.737 CB 1.927 77 residues pruned to eliminate duplicates Z: 74 123.522 2.623 1.438 0.824 0.959 0.493 CB 1.781 74 residues pruned to eliminate duplicates Z: 12 27.645 2.262 0.842 0.820 0.818 0.545 CA 1.852 12 residues pruned to eliminate duplicates Z: 29 56.125 2.412 0.853 0.925 0.964 0.893 CA 1.727 29 residues pruned to eliminate duplicates Z: 19 66.332 2.408 1.363 0.893 1.000 0.722 CB 1.972 19 residues pruned to eliminate duplicates Z: 22 72.611 2.628 1.251 0.937 1.000 0.810 CB 1.864 22 residues pruned to eliminate duplicates Z: 20 53.837 2.310 1.236 0.857 0.895 0.789 CA 1.970 20 residues pruned to eliminate duplicates Z: 13 33.451 2.352 0.560 0.865 1.000 1.000 CA 1.927 13 residues pruned to eliminate duplicates Z: 6 6.327 1.722 0.424 0.689 1.000 0.600 CA 0.971 6 residues pruned to eliminate duplicates Z: 13 27.834 2.063 1.110 0.672 0.917 0.583 CA 1.718 13 residues pruned to eliminate duplicates Z: 22 60.790 2.620 1.315 0.940 0.905 0.429 CB 1.679 22 residues pruned to eliminate duplicates Z: 19 56.800 2.432 1.216 0.838 0.944 0.722 CA 1.965 19 residues pruned to eliminate duplicates Z: 15 22.815 2.108 0.823 0.769 0.786 0.714 CB 1.591 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 94.780 2.633 0.977 0.883 0.977 0.795 CB 2.030 45 residues pruned to eliminate duplicates Z: 111 133.143 2.557 1.090 0.778 0.973 0.773 CB 1.911 109 residues pruned to eliminate duplicates Z: 27 62.777 2.568 0.848 0.951 0.962 0.808 CB 1.859 27 residues pruned to eliminate duplicates Z: 79 109.821 2.587 1.085 0.800 0.936 0.782 CB 1.895 79 residues pruned to eliminate duplicates Z: 80 119.548 2.615 1.090 0.812 0.987 0.734 CB 1.899 80 residues pruned to eliminate duplicates Z: 108 125.424 2.545 1.116 0.767 0.944 0.738 CB 1.883 110 residues pruned to eliminate duplicates Z: 27 72.985 2.567 1.147 0.958 0.962 0.769 CB 1.852 27 residues pruned to eliminate duplicates Z: 111 130.290 2.552 1.152 0.766 0.945 0.755 CB 1.890 110 residues pruned to eliminate duplicates Z: 28 73.776 2.522 1.099 0.968 1.000 0.778 CB 1.827 28 residues pruned to eliminate duplicates Z: 111 128.065 2.563 1.057 0.770 0.955 0.791 CB 1.911 111 residues pruned to eliminate duplicates Z: 79 106.120 2.552 1.106 0.788 0.949 0.615 CB 1.829 79 residues pruned to eliminate duplicates Z: 111 130.888 2.561 1.117 0.774 0.964 0.727 CB 1.875 111 residues pruned to eliminate duplicates Z: 111 132.354 2.561 1.133 0.772 0.955 0.745 CB 1.903 111 residues pruned to eliminate duplicates Z: 43 105.613 2.656 1.251 0.915 0.976 0.619 CB 1.974 43 residues pruned to eliminate duplicates Z: 110 129.505 2.536 1.170 0.773 0.954 0.679 CB 1.855 110 residues pruned to eliminate duplicates Z: 109 126.155 2.577 1.108 0.772 0.944 0.694 CB 1.860 109 residues pruned to eliminate duplicates Z: 110 134.158 2.563 1.184 0.777 0.963 0.633 CB 1.866 111 residues pruned to eliminate duplicates Z: 26 78.652 2.604 1.412 0.960 0.960 0.600 CB 1.786 26 residues pruned to eliminate duplicates Z: 44 112.504 2.644 1.334 0.900 1.000 0.721 CB 1.986 43 residues pruned to eliminate duplicates Z: 28 80.727 2.494 1.509 0.965 1.000 0.481 CB 1.694 28 residues pruned to eliminate duplicates Z: 27 81.075 2.574 1.571 0.960 0.962 0.462 CB 1.712 27 residues pruned to eliminate duplicates Z: 47 96.872 2.554 1.292 0.879 0.957 0.696 CB 1.849 47 residues pruned to eliminate duplicates Z: 44 110.273 2.634 1.385 0.904 0.977 0.581 CB 1.951 44 residues pruned to eliminate duplicates Z: 43 111.054 2.658 1.338 0.922 0.976 0.571 CB 1.987 43 residues pruned to eliminate duplicates Z: 81 122.562 2.601 1.263 0.806 0.950 0.650 CB 1.877 81 residues pruned to eliminate duplicates Z: 81 117.916 2.597 1.237 0.808 0.950 0.713 CB 1.827 81 residues pruned to eliminate duplicates Z: 112 126.355 2.536 1.072 0.774 0.964 0.640 CB 1.859 112 residues pruned to eliminate duplicates Z: 110 127.182 2.538 1.141 0.788 0.936 0.706 CB 1.860 110 residues pruned to eliminate duplicates Z: 111 122.643 2.536 1.080 0.770 0.945 0.764 CB 1.846 111 residues pruned to eliminate duplicates Z: 111 132.697 2.553 1.155 0.777 0.964 0.718 CB 1.868 111 residues pruned to eliminate duplicates Z: 111 127.374 2.543 1.139 0.770 0.955 0.718 CB 1.842 111 residues pruned to eliminate duplicates Z: 45 105.548 2.586 1.411 0.900 0.955 0.568 CB 1.910 45 residues pruned to eliminate duplicates Z: 83 110.314 2.571 1.165 0.779 0.939 0.671 CB 1.822 83 residues pruned to eliminate duplicates Z: 110 136.604 2.576 1.179 0.780 0.972 0.725 CB 1.873 110 residues pruned to eliminate duplicates Z: 110 129.574 2.534 1.187 0.777 0.945 0.697 CB 1.855 110 residues pruned to eliminate duplicates Z: 80 118.681 2.590 1.266 0.806 0.962 0.544 CB 1.812 80 residues pruned to eliminate duplicates Z: 17 74.905 2.627 1.493 0.931 0.938 0.625 CA 2.132 17 residues pruned to eliminate duplicates Z: 80 123.714 2.620 1.295 0.811 0.962 0.696 CB 1.836 80 residues pruned to eliminate duplicates Z: 45 95.264 2.591 1.349 0.877 0.932 0.409 CB 1.839 45 residues pruned to eliminate duplicates Z: 85 119.493 2.609 1.209 0.781 0.964 0.619 CB 1.831 85 residues pruned to eliminate duplicates Z: 111 127.597 2.551 1.156 0.767 0.955 0.645 CB 1.828 111 residues pruned to eliminate duplicates Z: 111 131.639 2.537 1.198 0.774 0.964 0.645 CB 1.833 111 residues pruned to eliminate duplicates Z: 6 5.746 1.949 0.376 0.462 1.000 0.200 CB 0.996 6 residues pruned to eliminate duplicates Z: 110 131.760 2.559 1.201 0.775 0.954 0.578 CB 1.842 110 residues pruned to eliminate duplicates Z: 111 130.571 2.555 1.211 0.780 0.927 0.609 CB 1.856 110 residues pruned to eliminate duplicates Z: 24 59.080 2.548 0.841 0.901 1.000 0.826 CA 1.874 24 residues pruned to eliminate duplicates Z: 71 83.839 2.441 1.044 0.675 0.957 0.743 CB 1.787 71 residues pruned to eliminate duplicates Z: 68 79.563 2.479 0.964 0.689 0.940 0.672 CB 1.786 68 residues pruned to eliminate duplicates Z: 111 131.307 2.549 1.194 0.768 0.945 0.591 CB 1.868 111 residues pruned to eliminate duplicates Z: 111 134.952 2.546 1.196 0.786 0.973 0.655 CB 1.839 111 residues pruned to eliminate duplicates Z: 24 51.481 2.524 0.635 0.932 1.000 0.870 CB 1.816 24 residues pruned to eliminate duplicates Z: 112 125.843 2.524 1.095 0.779 0.964 0.604 CB 1.832 112 residues pruned to eliminate duplicates Z: 64 88.983 2.535 1.010 0.712 0.968 0.746 CB 1.874 64 residues pruned to eliminate duplicates Z: 35 69.362 2.593 1.191 0.740 0.971 0.765 CB 1.739 35 residues pruned to eliminate duplicates Z: 111 135.193 2.559 1.166 0.781 0.973 0.673 CB 1.866 111 residues pruned to eliminate duplicates Z: 110 124.589 2.539 1.214 0.747 0.936 0.642 CB 1.819 110 residues pruned to eliminate duplicates Z: 62 75.242 2.459 1.081 0.663 0.902 0.623 CB 1.795 62 residues pruned to eliminate duplicates Z: 67 88.587 2.506 1.158 0.686 0.955 0.667 CB 1.781 66 residues pruned to eliminate duplicates Z: 18 39.860 2.418 0.986 0.890 1.000 0.765 CB 1.448 18 residues pruned to eliminate duplicates Z: 84 96.074 2.479 1.157 0.697 0.928 0.687 CB 1.775 84 residues pruned to eliminate duplicates Z: 110 129.596 2.559 1.238 0.769 0.936 0.606 CB 1.826 110 residues pruned to eliminate duplicates Z: 111 132.250 2.552 1.268 0.768 0.945 0.636 CB 1.818 111 residues pruned to eliminate duplicates Z: 110 136.877 2.570 1.288 0.781 0.945 0.651 CB 1.842 110 residues pruned to eliminate duplicates Z: 110 133.983 2.564 1.233 0.778 0.945 0.642 CB 1.855 110 residues pruned to eliminate duplicates Z: 111 132.166 2.557 1.247 0.766 0.945 0.673 CB 1.833 111 residues pruned to eliminate duplicates Z: 65 88.234 2.504 1.117 0.702 0.953 0.672 CB 1.816 65 residues pruned to eliminate duplicates Z: 112 135.357 2.543 1.247 0.774 0.964 0.622 CB 1.831 112 residues pruned to eliminate duplicates Z: 17 40.703 2.589 1.384 0.695 0.938 0.625 CB 1.472 17 residues pruned to eliminate duplicates Z: 33 68.113 2.596 1.240 0.761 0.938 0.656 CB 1.752 33 residues pruned to eliminate duplicates Z: 63 86.093 2.510 1.080 0.713 0.968 0.581 CB 1.785 63 residues pruned to eliminate duplicates Z: 109 124.695 2.525 1.219 0.770 0.944 0.509 CB 1.786 110 residues pruned to eliminate duplicates Z: 7 19.522 2.049 1.118 0.719 1.000 0.500 CA 1.507 7 residues pruned to eliminate duplicates Z: 79 123.601 2.614 1.367 0.811 0.962 0.526 CB 1.795 79 residues pruned to eliminate duplicates Z: 32 70.357 2.598 1.283 0.773 0.968 0.645 CB 1.729 32 residues pruned to eliminate duplicates Z: 38 40.748 2.304 0.730 0.587 0.838 0.703 CB 1.845 38 residues pruned to eliminate duplicates Z: 40 43.749 2.268 0.779 0.592 0.897 0.667 CB 1.771 40 residues pruned to eliminate duplicates Z: 34 48.142 2.302 0.844 0.660 0.909 0.727 CB 1.871 34 residues pruned to eliminate duplicates Z: 37 50.372 2.351 0.954 0.613 0.889 0.694 CB 1.848 37 residues pruned to eliminate duplicates Z: 31 59.535 2.432 0.943 0.725 0.967 0.867 CB 1.943 31 residues pruned to eliminate duplicates Z: 15 22.656 2.144 0.488 0.708 0.929 0.786 CA 1.692 15 residues pruned to eliminate duplicates Z: 36 54.031 2.270 0.975 0.656 0.971 0.800 CB 1.814 36 residues pruned to eliminate duplicates Z: 39 49.476 2.307 0.932 0.616 0.921 0.711 CB 1.752 39 residues pruned to eliminate duplicates Z: 35 47.270 2.240 1.037 0.619 0.853 0.647 CB 1.861 35 residues pruned to eliminate duplicates Z: 63 60.188 2.348 0.914 0.603 0.903 0.629 CB 1.706 63 residues pruned to eliminate duplicates Z: 37 50.058 2.275 0.839 0.643 0.917 0.694 CB 1.904 37 residues pruned to eliminate duplicates Z: 64 86.043 2.483 1.033 0.725 0.968 0.683 CB 1.810 64 residues pruned to eliminate duplicates Z: 41 45.615 2.267 0.982 0.580 0.850 0.600 CB 1.747 20 residues pruned to eliminate duplicates Z: 14 32.422 2.330 0.854 0.716 0.923 0.692 CA 1.856 14 residues pruned to eliminate duplicates Z: 38 48.167 2.319 0.733 0.642 0.919 0.730 CB 1.877 38 residues pruned to eliminate duplicates Z: 113 126.117 2.515 1.220 0.762 0.955 0.536 CB 1.770 113 residues pruned to eliminate duplicates Z: 34 52.854 2.374 0.833 0.670 0.939 0.788 CA 1.924 34 residues pruned to eliminate duplicates Z: 31 60.821 2.423 0.855 0.718 1.000 0.767 CB 2.028 31 residues pruned to eliminate duplicates Z: 65 85.065 2.474 1.128 0.696 0.938 0.734 CB 1.800 65 residues pruned to eliminate duplicates Z: 36 49.561 2.312 0.756 0.625 0.971 0.743 CB 1.888 36 residues pruned to eliminate duplicates Z: 38 47.025 2.291 1.011 0.631 0.838 0.649 CB 1.772 38 residues pruned to eliminate duplicates Z: 63 89.500 2.507 1.113 0.724 0.968 0.613 CB 1.811 63 residues pruned to eliminate duplicates Z: 34 55.500 2.297 1.085 0.648 0.939 0.758 CB 1.871 34 residues pruned to eliminate duplicates Z: 110 128.740 2.536 1.268 0.752 0.954 0.550 CB 1.796 110 residues pruned to eliminate duplicates Z: 65 83.870 2.519 1.056 0.704 0.938 0.641 CB 1.793 65 residues pruned to eliminate duplicates Z: 110 136.719 2.558 1.315 0.771 0.963 0.578 CB 1.806 110 residues pruned to eliminate duplicates Z: 40 52.359 2.303 0.967 0.669 0.872 0.692 CB 1.815 40 residues pruned to eliminate duplicates Z: 109 127.864 2.520 1.232 0.745 0.963 0.620 CB 1.825 109 residues pruned to eliminate duplicates Z: 41 51.498 2.280 1.023 0.646 0.900 0.600 CB 1.711 41 residues pruned to eliminate duplicates Z: 110 134.392 2.548 1.289 0.763 0.963 0.578 CB 1.814 110 residues pruned to eliminate duplicates Z: 38 42.179 2.283 0.877 0.584 0.892 0.622 CB 1.673 22 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 112 CC for partial structure against native data = 44.62 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.884, Connect. = 0.802 for dens.mod. cycle 1 = 0.300, Contrast = 1.002, Connect. = 0.824 for dens.mod. cycle 2 = 0.300, Contrast = 1.226, Connect. = 0.847 for dens.mod. cycle 3 = 0.300, Contrast = 1.255, Connect. = 0.848 for dens.mod. cycle 4 = 0.300, Contrast = 1.282, Connect. = 0.850 for dens.mod. cycle 5 = 0.300, Contrast = 1.288, Connect. = 0.851 for dens.mod. cycle 6 = 0.300, Contrast = 1.298, Connect. = 0.851 for dens.mod. cycle 7 = 0.300, Contrast = 1.300, Connect. = 0.852 for dens.mod. cycle 8 = 0.300, Contrast = 1.303, Connect. = 0.852 for dens.mod. cycle 9 = 0.300, Contrast = 1.303, Connect. = 0.853 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.53 - 3.56 - 3.09 - 2.80 - 2.59 - 2.44 - 2.31 - 2.21 - 2.12 - 2.05 0.767 0.840 0.811 0.761 0.691 0.621 0.608 0.574 0.435 0.374 0.875 0.963 0.925 0.876 0.805 0.716 0.696 0.659 0.502 0.434 N 1960 1963 1997 1950 2011 1876 2044 1902 2031 1831 Estimated mean FOM = 0.650 Pseudo-free CC = 68.52 % Best trace (cycle 3 with CC 44.89%) was saved as ./2hh6-2.0-parrot-hancs/2hh6-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 3.1 - FFTs and peak-searches 14.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 341.7 - Tripeptide search 3817.9 - Chain tracing 0.0 - NCS analysis 6.7 - B-value refinement for trace 0.3 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:47:02 Total time: 4185.15 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 70.05 Used memory is bytes: 8625688