++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:09:56 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: ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.ins Phases from ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phi Native data from ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.hkl Listing output to ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.lst Phases output to ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phs Poly-Ala trace output to ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 17921 Reflections read from file ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.phi 17921 Reflections read from file ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.hkl 17921 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000651h^2 +0.000651k^2 -0.000257l^2 +0.000000kl +0.000000hl +0.000000hk 4 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.794 = 0.253, Contrast = 0.084, Connect. = 0.564 for dens.mod. cycle 1 = 0.279, Contrast = 0.227, Connect. = 0.583 for dens.mod. cycle 2 = 0.294, Contrast = 0.391, Connect. = 0.676 for dens.mod. cycle 3 = 0.294, Contrast = 0.464, Connect. = 0.711 for dens.mod. cycle 4 = 0.294, Contrast = 0.513, Connect. = 0.735 for dens.mod. cycle 5 = 0.294, Contrast = 0.543, Connect. = 0.750 for dens.mod. cycle 6 = 0.294, Contrast = 0.562, Connect. = 0.759 for dens.mod. cycle 7 = 0.294, Contrast = 0.575, Connect. = 0.765 for dens.mod. cycle 8 = 0.295, Contrast = 0.585, Connect. = 0.769 for dens.mod. cycle 9 = 0.294, Contrast = 0.591, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1102 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 252 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 23.808 2.166 0.792 0.417 0.952 0.524 CB 1.534 B: 54 42.412 2.151 1.023 0.489 0.906 0.585 CB 1.495 C: 57 45.475 2.230 1.038 0.483 0.929 0.625 CB 1.464 22 residues pruned to eliminate duplicates D: 50 45.036 2.194 1.170 0.544 0.918 0.653 CB 1.410 50 residues pruned to eliminate duplicates E: 37 26.730 2.190 0.903 0.408 0.833 0.472 CB 1.413 28 residues pruned to eliminate duplicates F: 58 32.216 2.075 0.960 0.399 0.860 0.544 CB 1.358 58 residues pruned to eliminate duplicates G: 46 33.304 2.174 0.891 0.425 0.911 0.489 CB 1.433 37 residues pruned to eliminate duplicates H: 26 25.028 2.182 0.816 0.438 0.880 0.560 CB 1.530 26 residues pruned to eliminate duplicates I: 29 27.190 2.082 1.008 0.430 0.893 0.536 CB 1.481 29 residues pruned to eliminate duplicates J: 13 12.159 1.989 1.096 0.364 0.750 0.417 CB 1.299 13 residues pruned to eliminate duplicates K: 43 37.428 2.174 0.994 0.502 0.905 0.667 CB 1.469 34 residues pruned to eliminate duplicates L: 56 37.597 2.130 0.933 0.491 0.873 0.618 CB 1.424 48 residues pruned to eliminate duplicates M: 12 10.886 1.931 1.369 0.367 0.818 0.273 CB 1.011 12 residues pruned to eliminate duplicates N: 9 14.026 2.004 0.315 0.879 1.000 1.000 CB 1.365 9 residues pruned to eliminate duplicates O: 47 42.041 2.148 1.095 0.543 0.913 0.630 CB 1.447 21 residues pruned to eliminate duplicates P: 32 26.358 2.047 0.738 0.526 0.935 0.548 CB 1.386 33 residues pruned to eliminate duplicates Q: 19 24.476 2.169 0.977 0.484 0.944 0.500 CB 1.448 19 residues pruned to eliminate duplicates R: 56 48.533 2.184 1.144 0.523 0.945 0.691 CB 1.446 56 residues pruned to eliminate duplicates S: 34 22.287 1.994 0.905 0.391 0.848 0.424 CB 1.350 28 residues pruned to eliminate duplicates T: 13 19.307 2.057 1.139 0.468 0.917 0.583 CB 1.428 13 residues pruned to eliminate duplicates U: 20 29.726 2.244 1.241 0.558 0.895 0.684 CB 1.432 20 residues pruned to eliminate duplicates V: 28 22.271 2.135 0.848 0.365 0.926 0.519 CB 1.356 28 residues pruned to eliminate duplicates W: 9 18.591 2.180 0.562 0.840 1.000 0.750 CA 1.440 9 residues pruned to eliminate duplicates X: 86 47.397 2.180 0.938 0.461 0.871 0.600 CB 1.454 139 residues pruned to eliminate duplicates Y: 80 56.851 2.194 1.052 0.548 0.899 0.608 CB 1.508 Z: 46 40.872 2.154 0.925 0.547 0.933 0.689 CB 1.503 46 residues pruned to eliminate duplicates Z: 41 38.798 2.262 1.149 0.489 0.900 0.575 CB 1.418 41 residues pruned to eliminate duplicates Z: 47 43.330 2.138 1.058 0.525 0.935 0.609 CB 1.515 47 residues pruned to eliminate duplicates Z: 21 21.746 2.087 1.193 0.465 0.750 0.500 CB 1.468 21 residues pruned to eliminate duplicates Z: 10 13.650 1.893 0.215 0.914 1.000 1.000 CB 1.398 10 residues pruned to eliminate duplicates Z: 21 25.299 2.108 1.071 0.508 0.850 0.600 CB 1.512 21 residues pruned to eliminate duplicates Z: 50 47.801 2.160 1.172 0.584 0.918 0.633 CB 1.462 49 residues pruned to eliminate duplicates Z: 8 17.901 2.000 0.887 0.784 1.000 0.857 CA 1.396 8 residues pruned to eliminate duplicates Z: 21 26.465 2.180 1.176 0.508 0.850 0.550 CB 1.456 21 residues pruned to eliminate duplicates Z: 11 12.837 1.850 0.945 0.753 0.800 0.500 CA 1.125 11 residues pruned to eliminate duplicates Z: 6 4.836 1.539 0.390 0.557 0.800 0.400 CA 1.196 6 residues pruned to eliminate duplicates Z: 9 18.772 2.174 0.546 0.874 1.000 0.875 CA 1.437 Z: 9 15.952 1.851 0.560 0.918 1.000 1.000 CB 1.377 9 residues pruned to eliminate duplicates Z: 9 16.297 1.839 0.498 0.920 1.000 1.000 CB 1.473 9 residues pruned to eliminate duplicates Z: 35 37.906 2.199 1.041 0.561 0.912 0.647 CB 1.498 35 residues pruned to eliminate duplicates Z: 49 46.801 2.237 1.143 0.522 0.917 0.625 CB 1.504 49 residues pruned to eliminate duplicates Z: 56 40.704 2.136 1.104 0.474 0.855 0.600 CB 1.467 56 residues pruned to eliminate duplicates Z: 9 19.796 1.855 0.947 0.908 1.000 1.000 CB 1.376 9 residues pruned to eliminate duplicates Z: 15 19.121 2.082 0.768 0.346 1.000 0.500 CB 1.642 15 residues pruned to eliminate duplicates Z: 9 16.027 2.003 0.810 0.873 1.000 0.875 CA 1.138 9 residues pruned to eliminate duplicates Z: 6 6.062 1.390 0.688 0.818 1.000 0.800 CA 0.877 Z: 7 10.183 1.880 1.178 0.601 0.667 0.667 CB 1.383 Z: 6 4.363 1.610 0.270 0.585 0.800 0.600 CA 1.099 Z: 35 35.253 2.067 1.032 0.598 0.971 0.706 CB 1.351 35 residues pruned to eliminate duplicates Z: 8 23.355 2.033 1.217 0.899 1.000 0.714 CA 1.401 8 residues pruned to eliminate duplicates Z: 112 63.498 2.168 1.072 0.508 0.892 0.595 CB 1.493 207 residues pruned to eliminate duplicates Z: 20 29.162 2.154 1.178 0.542 0.842 0.632 CB 1.626 Z: 48 35.556 2.228 0.972 0.433 0.851 0.468 CB 1.487 20 residues pruned to eliminate duplicates Z: 36 33.309 2.132 1.014 0.508 0.914 0.571 CB 1.423 29 residues pruned to eliminate duplicates Z: 55 41.314 2.151 0.889 0.491 0.926 0.611 CB 1.508 55 residues pruned to eliminate duplicates Z: 48 45.731 2.225 1.023 0.552 0.915 0.638 CB 1.539 48 residues pruned to eliminate duplicates Z: 20 29.779 2.150 1.306 0.546 0.842 0.684 CB 1.565 20 residues pruned to eliminate duplicates Z: 8 15.984 1.987 0.777 0.884 1.000 1.000 CB 1.237 Z: 8 18.474 2.054 0.827 0.883 1.000 0.857 CA 1.345 8 residues pruned to eliminate duplicates Z: 40 32.606 2.084 0.944 0.509 0.923 0.692 CB 1.384 40 residues pruned to eliminate duplicates Z: 36 26.148 2.081 0.757 0.500 0.914 0.514 CB 1.322 37 residues pruned to eliminate duplicates Z: 55 41.183 2.119 0.982 0.501 0.889 0.593 CB 1.500 55 residues pruned to eliminate duplicates Z: 50 49.071 2.200 1.024 0.582 0.939 0.714 CB 1.551 50 residues pruned to eliminate duplicates Z: 27 26.071 2.086 1.073 0.465 0.923 0.538 CB 1.328 27 residues pruned to eliminate duplicates Z: 16 17.379 1.876 0.768 0.606 0.867 0.467 CA 1.411 Z: 9 12.449 1.807 0.442 0.868 0.875 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 47 46.574 2.132 1.081 0.584 0.957 0.652 CB 1.493 44 residues pruned to eliminate duplicates Z: 45 42.792 2.185 1.030 0.539 0.932 0.727 CB 1.503 45 residues pruned to eliminate duplicates Z: 16 23.137 1.878 1.091 0.734 1.000 0.800 CB 1.233 16 residues pruned to eliminate duplicates Z: 50 44.482 2.179 1.210 0.519 0.939 0.633 CB 1.379 50 residues pruned to eliminate duplicates Z: 9 14.811 1.817 0.761 0.881 0.875 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 83 56.299 2.146 1.114 0.550 0.902 0.646 CB 1.447 82 residues pruned to eliminate duplicates Z: 11 16.112 1.776 1.150 0.704 0.900 0.600 CB 1.231 11 residues pruned to eliminate duplicates Z: 10 12.314 1.892 0.382 0.911 1.000 1.000 CB 1.113 10 residues pruned to eliminate duplicates Z: 49 41.429 2.113 1.099 0.522 0.938 0.646 CB 1.407 49 residues pruned to eliminate duplicates Z: 11 15.080 1.843 0.783 0.771 0.900 0.700 CA 1.269 11 residues pruned to eliminate duplicates Z: 65 49.565 2.200 1.074 0.524 0.922 0.625 CB 1.439 65 residues pruned to eliminate duplicates Z: 9 15.607 2.122 1.136 0.558 0.750 0.625 CB 1.534 Z: 51 39.317 2.116 0.937 0.536 0.880 0.640 CB 1.488 51 residues pruned to eliminate duplicates Z: 39 35.319 2.169 1.040 0.462 0.947 0.553 CB 1.420 39 residues pruned to eliminate duplicates Z: 15 9.345 1.771 0.258 0.533 0.714 0.500 CB 1.520 15 residues pruned to eliminate duplicates Z: 28 26.995 2.058 0.774 0.590 0.926 0.704 CB 1.410 28 residues pruned to eliminate duplicates Z: 25 19.539 1.994 0.702 0.491 0.750 0.500 CB 1.581 25 residues pruned to eliminate duplicates Z: 56 43.182 2.145 1.080 0.479 0.927 0.600 CB 1.438 56 residues pruned to eliminate duplicates Z: 16 18.537 1.964 0.712 0.599 0.867 0.667 CB 1.494 16 residues pruned to eliminate duplicates Z: 9 4.818 1.906 0.445 0.246 0.875 0.625 CB 0.947 9 residues pruned to eliminate duplicates Z: 30 27.592 2.143 1.082 0.384 0.862 0.414 CB 1.508 30 residues pruned to eliminate duplicates Z: 10 15.215 1.734 0.574 0.911 1.000 0.889 CB 1.316 10 residues pruned to eliminate duplicates Z: 29 24.083 2.038 0.839 0.514 0.857 0.500 CB 1.396 29 residues pruned to eliminate duplicates Z: 45 35.263 2.188 0.945 0.412 0.864 0.500 CB 1.586 45 residues pruned to eliminate duplicates Z: 9 17.111 1.849 0.730 0.902 1.000 0.875 CA 1.348 9 residues pruned to eliminate duplicates Z: 80 57.247 2.175 1.087 0.555 0.911 0.684 CB 1.476 80 residues pruned to eliminate duplicates Z: 57 49.199 2.158 1.076 0.542 0.946 0.643 CB 1.488 57 residues pruned to eliminate duplicates Z: 9 6.810 1.677 0.799 0.419 0.750 0.750 N 1.157 6 0.918 1.264 0.481 0.232 0.400 0.400 CB 0.750 ? Z: 54 45.724 2.148 1.085 0.548 0.925 0.698 CB 1.447 54 residues pruned to eliminate duplicates Z: 67 43.253 2.172 0.976 0.464 0.864 0.606 CB 1.490 67 residues pruned to eliminate duplicates Z: 7 3.453 1.481 0.695 0.731 0.667 0.667 N 0.684 7 residues pruned to eliminate duplicates Z: 40 37.629 2.159 0.992 0.495 0.923 0.718 CB 1.525 40 residues pruned to eliminate duplicates Z: 47 42.816 2.160 1.148 0.545 0.870 0.609 CB 1.497 47 residues pruned to eliminate duplicates Z: 10 17.154 1.747 0.646 0.920 1.000 1.000 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 2.251 1.673 -0.042 0.295 0.800 0.600 CB 0.987 Z: 6 2.784 1.515 0.136 0.437 0.800 0.600 CB 0.965 Z: 24 23.677 2.081 0.985 0.503 0.870 0.652 CB 1.371 24 residues pruned to eliminate duplicates Z: 22 18.805 2.010 0.908 0.396 0.810 0.619 CB 1.475 22 residues pruned to eliminate duplicates Z: 53 45.653 2.192 0.991 0.547 0.942 0.692 CB 1.470 53 residues pruned to eliminate duplicates Z: 37 29.642 2.185 0.798 0.533 0.861 0.556 CB 1.414 37 residues pruned to eliminate duplicates Z: 16 11.538 1.934 0.623 0.446 0.800 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 10 17.615 1.796 0.816 0.846 1.000 0.333 CB 1.338 10 residues pruned to eliminate duplicates Z: 55 40.374 2.172 0.997 0.531 0.889 0.611 CB 1.382 55 residues pruned to eliminate duplicates Z: 7 4.342 1.664 0.537 0.427 0.667 0.500 N 1.121 Z: 23 19.970 2.142 0.807 0.394 0.864 0.500 CB 1.424 23 residues pruned to eliminate duplicates Z: 40 41.335 2.290 1.143 0.498 0.897 0.641 CB 1.505 40 residues pruned to eliminate duplicates Z: 9 11.925 1.898 0.857 0.425 0.875 0.625 CA 1.477 Z: 11 17.653 1.794 0.899 0.934 1.000 0.900 CB 1.143 11 residues pruned to eliminate duplicates Z: 22 25.884 2.084 0.925 0.537 1.000 0.667 CB 1.358 22 residues pruned to eliminate duplicates Z: 43 36.514 2.174 1.109 0.487 0.905 0.667 CB 1.376 43 residues pruned to eliminate duplicates Z: 84 55.598 2.137 0.977 0.576 0.940 0.663 CB 1.428 102 residues pruned to eliminate duplicates Z: 11 10.369 1.735 1.115 0.616 0.800 0.600 CB 1.001 Z: 10 18.068 1.881 0.910 0.899 0.889 0.889 CB 1.347 10 residues pruned to eliminate duplicates Z: 7 4.981 1.655 0.892 0.649 0.833 0.667 N 0.679 Z: 10 10.248 1.582 0.384 0.841 1.000 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 17 18.418 1.988 0.399 0.687 0.938 0.875 CB 1.488 17 residues pruned to eliminate duplicates Z: 64 45.053 2.207 1.044 0.496 0.857 0.587 CB 1.473 64 residues pruned to eliminate duplicates Z: 10 18.554 1.781 0.977 0.883 1.000 0.333 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 21.631 1.842 1.198 0.886 1.000 0.875 CB 1.363 9 residues pruned to eliminate duplicates Z: 18 16.260 2.077 0.773 0.411 0.882 0.529 CB 1.333 18 residues pruned to eliminate duplicates Z: 23 12.599 1.917 0.595 0.399 0.773 0.545 CB 1.264 23 residues pruned to eliminate duplicates Z: 7 4.983 1.624 0.314 0.589 1.000 0.833 CB 0.876 Z: 9 21.330 1.842 1.181 0.881 1.000 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 31 25.021 1.950 0.772 0.575 0.933 0.700 CB 1.319 31 residues pruned to eliminate duplicates Z: 7 3.526 1.568 0.548 0.314 0.667 0.500 CA 1.093 Z: 21 16.606 1.900 0.934 0.445 0.750 0.400 CB 1.426 21 residues pruned to eliminate duplicates Z: 18 18.386 1.897 0.989 0.413 0.824 0.471 CB 1.572 18 residues pruned to eliminate duplicates Z: 9 8.051 2.025 0.248 0.753 0.875 0.750 CB 1.028 9 residues pruned to eliminate duplicates Z: 10 14.817 1.672 0.640 0.911 1.000 1.000 CB 1.277 10 residues pruned to eliminate duplicates Z: 31 32.138 2.148 1.003 0.454 0.900 0.567 CB 1.588 31 residues pruned to eliminate duplicates Z: 10 14.690 1.713 0.988 0.880 0.889 0.444 CB 1.173 10 residues pruned to eliminate duplicates Z: 6 7.151 1.461 0.686 0.796 1.000 0.600 CA 1.002 Z: 10 13.347 1.768 0.974 0.839 0.778 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 22 25.623 2.103 0.760 0.560 0.952 0.714 CB 1.496 22 residues pruned to eliminate duplicates Z: 8 6.486 1.610 0.112 0.795 1.000 0.857 CB 1.057 8 residues pruned to eliminate duplicates Z: 6 13.482 2.146 0.553 0.807 1.000 0.600 CB 1.384 Z: 29 29.001 2.064 0.982 0.572 0.964 0.714 CB 1.296 42 residues pruned to eliminate duplicates Z: 21 18.367 1.896 1.035 0.604 0.900 0.650 CB 1.072 21 residues pruned to eliminate duplicates Z: 11 12.213 1.901 0.986 0.400 0.800 0.500 CB 1.420 11 residues pruned to eliminate duplicates Z: 13 10.496 1.933 0.918 0.327 0.833 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 10 17.767 1.891 0.858 0.907 0.889 0.889 CB 1.348 10 residues pruned to eliminate duplicates Z: 21 26.615 2.074 1.336 0.506 0.900 0.450 CB 1.357 21 residues pruned to eliminate duplicates Z: 10 17.435 1.864 1.023 0.925 0.889 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 2.836 1.692 0.309 0.435 0.800 0.600 CB 0.766 4 residues pruned to eliminate duplicates Z: 8 5.748 1.956 0.550 0.311 0.714 0.286 CB 1.237 8 residues pruned to eliminate duplicates 6 1.633 1.536 0.119 0.275 0.600 0.400 CB 0.914 ? Z: 44 30.732 2.114 0.850 0.451 0.884 0.581 CB 1.427 51 residues pruned to eliminate duplicates Z: 9 4.817 1.546 0.112 0.420 0.875 0.500 CB 1.230 Z: 10 17.798 1.718 0.734 0.921 1.000 1.000 CA 1.401 10 residues pruned to eliminate duplicates Z: 79 55.801 2.206 1.067 0.533 0.910 0.641 CB 1.474 79 residues pruned to eliminate duplicates Z: 45 40.368 2.186 1.111 0.491 0.864 0.614 CB 1.540 45 residues pruned to eliminate duplicates Z: 7 5.309 1.464 1.116 0.531 0.667 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 26 27.327 2.192 0.925 0.509 0.880 0.640 CB 1.458 26 residues pruned to eliminate duplicates Z: 37 31.738 2.168 1.025 0.471 0.889 0.556 CB 1.396 37 residues pruned to eliminate duplicates 6 1.877 1.048 0.086 0.489 1.000 0.800 O 0.746 ? Z: 32 24.930 2.006 0.890 0.328 0.903 0.548 CB 1.580 32 residues pruned to eliminate duplicates Z: 83 53.950 2.151 1.021 0.525 0.915 0.634 CB 1.462 83 residues pruned to eliminate duplicates Z: 39 32.211 2.182 0.900 0.540 0.868 0.579 CB 1.396 39 residues pruned to eliminate duplicates Z: 10 17.885 1.752 0.794 0.919 1.000 0.778 CB 1.337 10 residues pruned to eliminate duplicates Z: 8 6.921 1.709 0.816 0.558 0.714 0.714 CB 1.115 Z: 10 20.814 1.705 1.198 0.923 1.000 0.889 CB 1.301 10 residues pruned to eliminate duplicates Z: 6 6.439 1.808 0.621 0.593 0.800 0.600 N 1.124 Z: 8 3.027 1.621 0.471 0.122 0.714 0.429 N 1.079 Z: 19 29.243 2.201 1.028 0.577 0.889 0.778 CB 1.612 19 residues pruned to eliminate duplicates Z: 6 3.994 1.546 0.773 0.414 0.600 0.600 O 1.188 164 residues left after pruning, divided into chains as follows: A: 81 B: 8 C: 41 D: 34 CC for partial structure against native data = 47.31 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.428, Connect. = 0.707 for dens.mod. cycle 1 = 0.294, Contrast = 0.486, Connect. = 0.737 for dens.mod. cycle 2 = 0.294, Contrast = 0.571, Connect. = 0.765 for dens.mod. cycle 3 = 0.293, Contrast = 0.583, Connect. = 0.769 for dens.mod. cycle 4 = 0.292, Contrast = 0.594, Connect. = 0.772 for dens.mod. cycle 5 = 0.291, Contrast = 0.600, Connect. = 0.774 for dens.mod. cycle 6 = 0.290, Contrast = 0.605, Connect. = 0.775 for dens.mod. cycle 7 = 0.290, Contrast = 0.608, Connect. = 0.777 for dens.mod. cycle 8 = 0.290, Contrast = 0.610, Connect. = 0.777 for dens.mod. cycle 9 = 0.290, Contrast = 0.612, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1113 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 31.988 2.255 0.987 0.482 0.947 0.632 CB 1.761 B: 44 37.034 2.242 0.874 0.459 0.860 0.581 CB 1.629 20 residues pruned to eliminate duplicates C: 57 43.921 2.198 0.935 0.468 0.946 0.554 CB 1.507 D: 44 39.974 2.220 0.971 0.469 0.884 0.581 CB 1.627 39 residues pruned to eliminate duplicates E: 45 44.769 2.241 1.010 0.531 0.932 0.659 CB 1.560 23 residues pruned to eliminate duplicates F: 20 33.733 2.296 1.063 0.518 0.895 0.684 CB 1.794 20 residues pruned to eliminate duplicates G: 31 15.626 2.153 0.547 0.326 0.833 0.467 CB 1.245 12 residues pruned to eliminate duplicates H: 38 27.858 2.156 0.976 0.360 0.838 0.486 CB 1.493 38 residues pruned to eliminate duplicates I: 47 38.932 2.107 0.956 0.542 0.935 0.609 CB 1.430 40 residues pruned to eliminate duplicates J: 46 42.266 2.209 0.846 0.552 0.978 0.689 CB 1.503 45 residues pruned to eliminate duplicates K: 21 24.502 2.032 0.681 0.605 1.000 0.550 CB 1.452 21 residues pruned to eliminate duplicates L: 42 43.491 2.290 0.989 0.490 0.902 0.585 CB 1.670 42 residues pruned to eliminate duplicates M: 84 62.195 2.220 0.963 0.563 0.940 0.614 CB 1.569 75 residues pruned to eliminate duplicates N: 22 27.168 2.144 1.025 0.432 0.952 0.571 CB 1.538 22 residues pruned to eliminate duplicates O: 29 29.424 2.140 1.073 0.436 0.893 0.500 CB 1.499 29 residues pruned to eliminate duplicates P: 51 51.981 2.235 1.052 0.588 0.940 0.740 CB 1.567 51 residues pruned to eliminate duplicates Q: 8 17.644 2.297 0.297 0.891 1.000 0.857 CA 1.609 8 residues pruned to eliminate duplicates R: 24 21.409 2.027 0.831 0.435 0.913 0.565 CB 1.408 24 residues pruned to eliminate duplicates S: 54 45.079 2.261 0.844 0.534 0.925 0.623 CB 1.553 54 residues pruned to eliminate duplicates T: 45 43.644 2.231 1.124 0.487 0.864 0.614 CB 1.630 45 residues pruned to eliminate duplicates U: 79 58.196 2.207 1.005 0.529 0.936 0.679 CB 1.546 80 residues pruned to eliminate duplicates V: 54 35.424 2.212 0.854 0.401 0.849 0.547 CB 1.551 54 residues pruned to eliminate duplicates W: 79 55.886 2.235 0.998 0.509 0.910 0.603 CB 1.544 79 residues pruned to eliminate duplicates X: 50 47.640 2.227 0.994 0.556 0.939 0.571 CB 1.547 50 residues pruned to eliminate duplicates Y: 10 13.570 1.870 0.853 0.804 0.778 0.667 CA 1.287 10 residues pruned to eliminate duplicates Z: 50 48.990 2.224 0.977 0.567 0.918 0.714 CB 1.624 50 residues pruned to eliminate duplicates Z: 47 45.800 2.208 1.110 0.532 0.891 0.609 CB 1.577 47 residues pruned to eliminate duplicates Z: 41 47.106 2.303 0.992 0.507 0.950 0.625 CB 1.698 42 residues pruned to eliminate duplicates Z: 25 26.621 2.080 1.064 0.410 0.875 0.583 CB 1.590 25 residues pruned to eliminate duplicates Z: 41 48.609 2.328 1.143 0.515 0.900 0.675 CB 1.687 41 residues pruned to eliminate duplicates Z: 10 17.823 2.034 0.745 0.855 1.000 0.778 CA 1.235 10 residues pruned to eliminate duplicates Z: 51 50.448 2.229 1.072 0.576 0.940 0.600 CB 1.527 51 residues pruned to eliminate duplicates Z: 15 16.296 2.057 0.585 0.550 0.857 0.571 CB 1.485 15 residues pruned to eliminate duplicates Z: 23 27.580 2.149 1.098 0.488 0.818 0.591 CB 1.613 23 residues pruned to eliminate duplicates Z: 85 57.251 2.179 0.949 0.545 0.940 0.655 CB 1.496 85 residues pruned to eliminate duplicates Z: 84 60.158 2.215 0.925 0.543 0.964 0.639 CB 1.540 84 residues pruned to eliminate duplicates Z: 34 18.259 2.038 0.679 0.316 0.818 0.455 CB 1.392 34 residues pruned to eliminate duplicates Z: 9 20.671 1.979 0.804 0.833 1.000 0.500 CA 1.535 9 residues pruned to eliminate duplicates Z: 61 45.571 2.173 0.992 0.546 0.867 0.617 CB 1.499 61 residues pruned to eliminate duplicates Z: 36 37.333 2.218 0.940 0.482 0.943 0.629 CB 1.584 36 residues pruned to eliminate duplicates Z: 77 53.525 2.228 1.015 0.491 0.882 0.632 CB 1.566 77 residues pruned to eliminate duplicates Z: 81 56.099 2.209 0.997 0.548 0.887 0.675 CB 1.528 81 residues pruned to eliminate duplicates Z: 36 34.493 2.149 0.927 0.528 0.943 0.629 CB 1.453 34 residues pruned to eliminate duplicates Z: 12 20.744 2.163 1.052 0.503 0.909 0.636 CB 1.545 12 residues pruned to eliminate duplicates Z: 10 17.326 1.918 0.558 0.914 1.000 0.889 CA 1.366 10 residues pruned to eliminate duplicates Z: 10 15.625 1.895 0.441 0.888 1.000 1.000 CA 1.375 10 residues pruned to eliminate duplicates Z: 11 11.888 1.951 0.466 0.760 0.900 0.600 CA 1.158 11 residues pruned to eliminate duplicates Z: 62 48.577 2.221 0.964 0.486 0.902 0.590 CB 1.604 114 residues pruned to eliminate duplicates Z: 50 53.472 2.243 0.996 0.595 0.939 0.653 CB 1.660 50 residues pruned to eliminate duplicates Z: 13 12.070 1.751 0.746 0.657 0.917 0.583 CB 1.074 Z: 10 8.057 1.782 0.537 0.486 0.889 0.667 N 1.119 Z: 9 19.691 2.066 0.673 0.853 1.000 0.625 CA 1.488 9 residues pruned to eliminate duplicates Z: 54 40.755 2.183 0.922 0.520 0.887 0.623 CB 1.475 54 residues pruned to eliminate duplicates Z: 38 37.525 2.209 1.115 0.522 0.865 0.676 CB 1.495 38 residues pruned to eliminate duplicates Z: 11 11.159 1.887 0.578 0.746 0.900 0.700 CA 1.057 12 residues pruned to eliminate duplicates Z: 72 52.381 2.244 0.956 0.484 0.915 0.577 CB 1.573 72 residues pruned to eliminate duplicates Z: 10 14.386 1.889 0.815 0.863 0.778 0.667 CA 1.319 10 residues pruned to eliminate duplicates Z: 113 71.212 2.217 0.998 0.521 0.946 0.634 CB 1.572 113 residues pruned to eliminate duplicates Z: 32 30.464 2.150 0.767 0.548 0.903 0.645 CB 1.522 32 residues pruned to eliminate duplicates Z: 21 28.432 2.218 1.063 0.512 0.900 0.650 CB 1.524 21 residues pruned to eliminate duplicates Z: 9 16.257 2.165 1.026 0.512 0.875 0.625 CB 1.480 9 residues pruned to eliminate duplicates Z: 77 51.439 2.180 0.956 0.511 0.921 0.632 CB 1.485 76 residues pruned to eliminate duplicates Z: 53 41.099 2.205 1.014 0.472 0.904 0.538 CB 1.461 53 residues pruned to eliminate duplicates Z: 80 58.176 2.235 0.938 0.524 0.937 0.633 CB 1.576 80 residues pruned to eliminate duplicates Z: 11 13.429 1.869 0.380 0.869 1.000 0.900 CA 1.202 11 residues pruned to eliminate duplicates Z: 67 39.554 2.059 0.819 0.497 0.864 0.591 CB 1.509 67 residues pruned to eliminate duplicates Z: 11 18.212 1.862 0.817 0.896 1.000 0.700 CA 1.220 11 residues pruned to eliminate duplicates Z: 9 17.941 2.220 0.378 0.884 1.000 0.750 CA 1.498 9 residues pruned to eliminate duplicates Z: 11 11.096 1.625 0.425 0.820 1.000 0.700 CB 1.148 Z: 6 4.508 1.769 0.965 0.665 0.600 0.600 N 0.830 Z: 6 4.261 1.742 0.649 0.542 0.800 0.400 CB 0.796 6 residues pruned to eliminate duplicates Z: 6 2.647 1.524 0.013 0.650 0.800 0.600 CA 0.833 6 residues pruned to eliminate duplicates Z: 9 18.886 2.039 1.121 0.881 1.000 0.750 CA 1.118 10 residues pruned to eliminate duplicates Z: 27 23.481 2.126 0.771 0.417 0.846 0.346 CB 1.577 27 residues pruned to eliminate duplicates Z: 49 41.925 2.197 1.070 0.452 0.854 0.542 CB 1.635 49 residues pruned to eliminate duplicates Z: 10 16.771 1.778 0.679 0.904 1.000 0.778 CA 1.334 11 residues pruned to eliminate duplicates Z: 13 16.792 1.940 0.661 0.662 0.917 0.750 CB 1.412 Z: 39 30.816 2.114 0.868 0.507 0.895 0.605 CB 1.404 49 residues pruned to eliminate duplicates Z: 10 12.316 1.839 1.246 0.570 0.889 0.667 CB 1.045 10 residues pruned to eliminate duplicates Z: 14 11.432 2.053 0.637 0.428 0.846 0.385 CB 1.202 14 residues pruned to eliminate duplicates Z: 52 35.864 2.057 0.817 0.544 0.941 0.627 CB 1.367 52 residues pruned to eliminate duplicates Z: 81 55.835 2.172 0.945 0.547 0.925 0.600 CB 1.526 81 residues pruned to eliminate duplicates Z: 10 11.774 1.897 0.487 0.822 0.889 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 64 43.754 2.180 0.866 0.444 0.905 0.587 CB 1.586 64 residues pruned to eliminate duplicates Z: 23 28.479 2.011 0.828 0.597 1.000 0.636 CB 1.506 Z: 8 3.417 1.626 1.096 0.217 0.571 0.286 CB 0.925 Z: 84 57.622 2.194 0.924 0.564 0.928 0.663 CB 1.518 84 residues pruned to eliminate duplicates Z: 20 26.246 2.180 1.023 0.517 0.842 0.526 CB 1.593 20 residues pruned to eliminate duplicates Z: 36 36.754 2.235 0.963 0.461 0.886 0.514 CB 1.663 36 residues pruned to eliminate duplicates Z: 18 13.538 2.062 0.495 0.491 0.765 0.353 CB 1.406 18 residues pruned to eliminate duplicates Z: 47 40.818 2.196 0.984 0.526 0.891 0.652 CB 1.510 47 residues pruned to eliminate duplicates Z: 23 28.730 2.014 0.816 0.639 0.955 0.545 CA 1.540 23 residues pruned to eliminate duplicates Z: 45 38.986 2.216 0.937 0.519 0.864 0.636 CB 1.556 69 residues pruned to eliminate duplicates Z: 57 38.570 2.118 0.874 0.490 0.911 0.554 CB 1.440 80 residues pruned to eliminate duplicates Z: 54 39.961 2.129 0.891 0.544 0.943 0.604 CB 1.384 54 residues pruned to eliminate duplicates Z: 43 45.711 2.156 1.050 0.593 0.952 0.714 CB 1.534 42 residues pruned to eliminate duplicates Z: 24 24.963 2.216 0.940 0.467 0.826 0.739 CB 1.516 24 residues pruned to eliminate duplicates Z: 22 27.178 2.263 1.026 0.451 0.905 0.524 CB 1.504 22 residues pruned to eliminate duplicates Z: 10 16.925 1.769 0.676 0.882 1.000 0.889 CB 1.376 Z: 10 14.462 1.725 0.563 0.861 1.000 0.778 CB 1.313 10 residues pruned to eliminate duplicates Z: 55 43.677 2.210 0.854 0.531 0.926 0.593 CB 1.520 56 residues pruned to eliminate duplicates Z: 84 57.398 2.199 0.970 0.548 0.916 0.663 CB 1.514 94 residues pruned to eliminate duplicates Z: 11 10.421 1.758 0.619 0.759 0.900 0.500 CA 1.022 Z: 80 62.066 2.226 1.045 0.549 0.937 0.684 CB 1.562 80 residues pruned to eliminate duplicates Z: 9 12.833 1.820 0.335 0.892 1.000 1.000 CB 1.341 Z: 46 40.624 2.202 0.997 0.518 0.889 0.644 CB 1.522 46 residues pruned to eliminate duplicates Z: 61 49.640 2.232 0.926 0.543 0.950 0.667 CB 1.505 61 residues pruned to eliminate duplicates Z: 11 16.698 1.847 0.619 0.917 1.000 0.800 CA 1.246 11 residues pruned to eliminate duplicates Z: 16 18.747 1.837 0.666 0.747 0.933 0.867 CB 1.360 9 residues pruned to eliminate duplicates Z: 50 38.878 2.193 0.972 0.464 0.898 0.571 CB 1.484 50 residues pruned to eliminate duplicates Z: 10 18.967 1.901 0.959 0.840 1.000 0.556 CA 1.267 11 residues pruned to eliminate duplicates Z: 10 19.225 1.771 0.766 0.910 1.000 0.667 CB 1.453 10 residues pruned to eliminate duplicates Z: 6 4.968 1.657 1.317 0.491 0.600 0.600 N 0.973 6 residues pruned to eliminate duplicates Z: 72 49.458 2.230 0.998 0.514 0.901 0.676 CB 1.441 72 residues pruned to eliminate duplicates Z: 42 33.416 2.124 0.943 0.486 0.878 0.659 CB 1.460 42 residues pruned to eliminate duplicates Z: 33 33.759 2.120 0.855 0.611 0.938 0.719 CB 1.457 33 residues pruned to eliminate duplicates Z: 55 30.797 2.157 0.921 0.386 0.778 0.444 CB 1.467 55 residues pruned to eliminate duplicates Z: 43 46.551 2.297 1.043 0.473 0.929 0.643 CB 1.694 43 residues pruned to eliminate duplicates Z: 23 23.439 2.070 0.597 0.558 0.955 0.818 CA 1.497 8 residues pruned to eliminate duplicates Z: 47 41.162 2.161 1.022 0.545 0.870 0.674 CB 1.529 72 residues pruned to eliminate duplicates Z: 7 2.590 1.396 0.448 0.303 0.833 0.500 CB 0.782 Z: 11 6.467 1.802 0.347 0.309 0.800 0.500 N 1.301 Z: 51 47.150 2.234 0.904 0.556 0.940 0.700 CB 1.579 51 residues pruned to eliminate duplicates Z: 21 22.822 2.131 0.775 0.395 0.950 0.450 CB 1.586 21 residues pruned to eliminate duplicates Z: 27 24.106 1.998 0.725 0.601 0.885 0.615 CB 1.409 16 residues pruned to eliminate duplicates Z: 18 16.071 1.975 0.775 0.493 0.824 0.588 CB 1.360 18 residues pruned to eliminate duplicates Z: 51 51.020 2.232 0.962 0.593 0.960 0.700 CB 1.570 51 residues pruned to eliminate duplicates Z: 10 2.896 1.656 -0.087 0.614 0.778 0.667 CB 0.737 6 1.951 1.991 -0.225 0.294 0.600 0.600 CB 1.187 ? Z: 40 35.278 2.173 1.022 0.463 0.872 0.564 CB 1.531 40 residues pruned to eliminate duplicates Z: 6 8.897 1.798 0.336 0.741 1.000 0.800 CB 1.335 6 residues pruned to eliminate duplicates Z: 9 11.788 1.753 0.711 0.464 1.000 0.750 CA 1.442 9 residues pruned to eliminate duplicates Z: 10 19.712 1.890 1.095 0.898 0.889 0.556 CB 1.336 11 residues pruned to eliminate duplicates Z: 85 58.438 2.197 0.934 0.554 0.917 0.679 CB 1.553 85 residues pruned to eliminate duplicates Z: 7 2.545 1.525 0.242 0.448 1.000 0.500 CB 0.579 Z: 23 30.606 2.265 0.976 0.480 0.909 0.545 CB 1.635 23 residues pruned to eliminate duplicates Z: 10 15.989 1.921 0.824 0.843 0.778 0.667 CB 1.457 10 residues pruned to eliminate duplicates Z: 6 9.430 1.957 1.177 0.676 0.800 0.800 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 2.564 1.334 0.021 0.552 0.800 0.800 CB 1.000 Z: 10 18.246 1.713 0.907 0.896 1.000 1.000 CB 1.334 10 residues pruned to eliminate duplicates Z: 9 17.962 1.816 1.055 0.869 1.000 1.000 CA 1.243 9 residues pruned to eliminate duplicates Z: 17 6.113 1.512 0.164 0.475 0.875 0.500 CB 1.018 16 residues pruned to eliminate duplicates Z: 6 7.882 1.853 1.205 0.419 0.800 0.400 CA 1.173 Z: 59 49.325 2.267 1.001 0.528 0.897 0.672 CB 1.550 59 residues pruned to eliminate duplicates Z: 11 16.993 1.820 0.748 0.879 1.000 0.500 CA 1.225 17 residues pruned to eliminate duplicates Z: 36 38.766 2.210 1.058 0.521 0.914 0.629 CB 1.544 36 residues pruned to eliminate duplicates Z: 45 44.157 2.206 1.089 0.488 0.886 0.614 CB 1.649 45 residues pruned to eliminate duplicates Z: 15 24.013 1.960 0.904 0.748 1.000 0.786 CA 1.378 15 residues pruned to eliminate duplicates Z: 17 15.610 1.933 1.106 0.476 0.812 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 10 24.085 2.192 0.898 0.685 1.000 0.667 CA 1.629 10 residues pruned to eliminate duplicates Z: 31 25.325 2.031 0.717 0.537 0.967 0.633 CB 1.323 27 residues pruned to eliminate duplicates Z: 28 29.054 2.160 1.043 0.465 0.852 0.481 CB 1.542 28 residues pruned to eliminate duplicates Z: 34 30.931 2.184 0.848 0.438 0.879 0.576 CB 1.618 34 residues pruned to eliminate duplicates Z: 8 10.558 2.024 0.566 0.542 0.857 0.429 CB 1.410 8 residues pruned to eliminate duplicates Z: 28 30.894 2.210 0.998 0.503 0.889 0.667 CB 1.510 28 residues pruned to eliminate duplicates Z: 33 27.636 2.108 0.787 0.486 0.906 0.562 CB 1.451 33 residues pruned to eliminate duplicates Z: 17 10.461 2.134 0.823 0.302 0.625 0.562 CB 1.341 17 residues pruned to eliminate duplicates Z: 10 5.408 1.729 0.399 0.286 0.778 0.444 CB 1.218 Z: 12 17.305 2.093 1.050 0.436 0.818 0.727 CB 1.587 12 residues pruned to eliminate duplicates Z: 6 4.200 1.314 0.353 0.679 1.000 0.800 CA 0.896 Z: 6 3.171 1.675 0.698 0.632 0.800 0.800 N 0.551 5 residues pruned to eliminate duplicates Z: 29 31.191 2.036 0.847 0.586 1.000 0.679 CB 1.444 31 residues pruned to eliminate duplicates Z: 9 15.152 1.821 0.708 0.909 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 17.933 2.073 0.874 0.899 1.000 0.857 CA 1.247 Z: 9 18.279 1.868 0.945 0.857 1.000 0.750 CA 1.310 9 residues pruned to eliminate duplicates Z: 40 40.592 2.211 1.067 0.527 0.897 0.769 CB 1.543 40 residues pruned to eliminate duplicates Z: 7 3.505 1.252 0.802 0.475 0.833 0.667 CB 0.781 Z: 12 4.828 1.331 0.215 0.427 0.909 0.636 CB 1.068 12 residues pruned to eliminate duplicates Z: 12 12.577 2.026 0.653 0.420 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 7 2.567 1.569 0.551 0.248 0.833 0.500 CB 0.691 Z: 17 17.344 2.082 0.487 0.463 0.938 0.562 CB 1.551 46 residues pruned to eliminate duplicates Z: 11 15.770 1.841 1.061 0.764 0.900 0.700 CB 1.155 10 residues pruned to eliminate duplicates Z: 21 15.336 2.092 0.526 0.421 0.900 0.650 CB 1.296 Z: 8 5.256 1.665 0.299 0.767 0.857 0.714 CA 0.846 Z: 36 37.047 2.267 0.985 0.458 0.886 0.629 CB 1.640 36 residues pruned to eliminate duplicates Z: 71 49.756 2.210 0.947 0.498 0.929 0.614 CB 1.492 71 residues pruned to eliminate duplicates Z: 32 28.832 2.053 0.965 0.549 0.935 0.548 CB 1.308 53 residues pruned to eliminate duplicates Z: 10 17.182 1.770 0.733 0.907 1.000 0.889 CB 1.326 Z: 39 23.757 2.056 0.675 0.467 0.842 0.500 CB 1.375 47 residues pruned to eliminate duplicates Z: 7 2.031 1.437 0.191 0.202 0.667 0.500 N 1.035 Z: 7 5.379 1.710 0.557 0.391 0.667 0.500 CB 1.389 Z: 6 4.523 1.653 0.129 0.445 1.000 0.400 CB 1.148 Z: 12 6.668 1.625 0.315 0.502 1.000 0.636 CB 0.938 Z: 31 39.919 2.157 0.888 0.667 1.000 0.867 CB 1.534 31 residues pruned to eliminate duplicates Z: 45 41.322 2.201 1.010 0.515 0.932 0.591 CB 1.488 54 residues pruned to eliminate duplicates Z: 7 6.485 1.869 -0.045 0.773 1.000 0.833 CA 1.166 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 47 46.046 2.198 1.045 0.539 0.935 0.630 CB 1.554 47 residues pruned to eliminate duplicates Z: 55 47.533 2.227 1.078 0.472 0.907 0.611 CB 1.584 55 residues pruned to eliminate duplicates Z: 47 48.192 2.210 1.140 0.536 0.913 0.587 CB 1.589 47 residues pruned to eliminate duplicates Z: 54 47.772 2.204 1.057 0.508 0.925 0.642 CB 1.554 54 residues pruned to eliminate duplicates Z: 47 47.256 2.195 1.111 0.533 0.913 0.696 CB 1.595 47 residues pruned to eliminate duplicates Z: 46 47.840 2.219 1.098 0.549 0.911 0.689 CB 1.602 46 residues pruned to eliminate duplicates Z: 46 47.878 2.235 1.105 0.531 0.911 0.689 CB 1.615 46 residues pruned to eliminate duplicates Z: 28 28.122 2.095 0.929 0.533 0.889 0.593 CB 1.458 3 residues pruned to eliminate duplicates Z: 6 7.547 1.610 1.247 0.470 1.000 0.800 N 0.962 6 residues pruned to eliminate duplicates Z: 52 48.491 2.203 1.164 0.519 0.902 0.588 CB 1.549 83 residues pruned to eliminate duplicates Z: 46 46.337 2.241 1.041 0.539 0.911 0.711 CB 1.595 46 residues pruned to eliminate duplicates Z: 46 49.693 2.224 1.102 0.552 0.956 0.622 CB 1.577 46 residues pruned to eliminate duplicates Z: 50 45.447 2.227 0.988 0.504 0.939 0.612 CB 1.555 50 residues pruned to eliminate duplicates Z: 62 43.161 2.153 0.974 0.539 0.852 0.623 CB 1.468 62 residues pruned to eliminate duplicates Z: 45 38.498 2.152 1.016 0.449 0.909 0.545 CB 1.551 45 residues pruned to eliminate duplicates Z: 45 45.119 2.248 0.961 0.541 0.955 0.636 CB 1.554 45 residues pruned to eliminate duplicates Z: 29 29.603 2.163 0.851 0.495 0.929 0.750 CB 1.513 Z: 11 11.704 1.883 0.728 0.764 0.900 0.700 CA 1.000 11 residues pruned to eliminate duplicates Z: 46 44.821 2.212 1.075 0.545 0.889 0.667 CB 1.568 75 residues pruned to eliminate duplicates Z: 28 32.403 2.197 0.971 0.558 0.926 0.630 CB 1.470 Z: 10 12.581 1.973 0.844 0.778 0.778 0.778 CA 1.160 10 residues pruned to eliminate duplicates Z: 46 48.879 2.253 1.061 0.536 0.933 0.778 CB 1.623 74 residues pruned to eliminate duplicates Z: 46 46.667 2.208 0.991 0.546 0.956 0.711 CB 1.583 46 residues pruned to eliminate duplicates Z: 46 45.695 2.198 0.955 0.557 0.956 0.711 CB 1.570 46 residues pruned to eliminate duplicates Z: 45 47.574 2.237 0.981 0.568 0.955 0.682 CB 1.587 45 residues pruned to eliminate duplicates Z: 47 42.594 2.183 0.981 0.549 0.891 0.696 CB 1.553 47 residues pruned to eliminate duplicates Z: 56 41.540 2.167 1.052 0.465 0.836 0.564 CB 1.561 56 residues pruned to eliminate duplicates Z: 83 58.332 2.241 1.097 0.496 0.866 0.622 CB 1.590 83 residues pruned to eliminate duplicates Z: 19 26.862 2.312 0.871 0.521 0.889 0.556 CB 1.611 19 residues pruned to eliminate duplicates Z: 29 29.809 2.099 1.068 0.409 0.857 0.464 CB 1.665 29 residues pruned to eliminate duplicates Z: 57 43.354 2.163 1.085 0.422 0.875 0.536 CB 1.593 57 residues pruned to eliminate duplicates Z: 47 45.810 2.193 0.976 0.538 0.978 0.717 CB 1.535 47 residues pruned to eliminate duplicates Z: 48 40.867 2.220 1.047 0.453 0.851 0.553 CB 1.617 48 residues pruned to eliminate duplicates Z: 19 32.122 2.287 1.053 0.521 0.944 0.667 CB 1.673 19 residues pruned to eliminate duplicates Z: 20 33.232 2.281 1.199 0.536 0.895 0.632 CB 1.640 20 residues pruned to eliminate duplicates Z: 29 26.024 2.003 0.939 0.423 0.893 0.571 CB 1.537 29 residues pruned to eliminate duplicates Z: 36 30.332 2.156 1.092 0.374 0.800 0.543 CB 1.626 36 residues pruned to eliminate duplicates Z: 20 33.622 2.260 1.274 0.542 0.895 0.579 CB 1.611 20 residues pruned to eliminate duplicates Z: 21 29.318 2.211 1.140 0.507 0.850 0.600 CB 1.619 21 residues pruned to eliminate duplicates Z: 47 47.418 2.222 1.182 0.538 0.913 0.674 CB 1.522 47 residues pruned to eliminate duplicates Z: 46 43.247 2.231 0.955 0.543 0.911 0.689 CB 1.555 46 residues pruned to eliminate duplicates Z: 11 8.593 2.073 0.612 0.254 0.800 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 80 56.955 2.228 0.981 0.516 0.924 0.658 CB 1.546 80 residues pruned to eliminate duplicates Z: 54 46.330 2.180 1.036 0.522 0.906 0.585 CB 1.550 54 residues pruned to eliminate duplicates Z: 11 8.683 2.117 0.714 0.231 0.700 0.300 CA 1.480 11 residues pruned to eliminate duplicates Z: 26 31.030 2.264 1.113 0.451 0.880 0.520 CB 1.550 26 residues pruned to eliminate duplicates Z: 25 16.215 2.161 0.728 0.343 0.750 0.417 CB 1.401 25 residues pruned to eliminate duplicates Z: 20 25.296 2.250 0.731 0.476 1.000 0.632 CA 1.528 20 residues pruned to eliminate duplicates Z: 80 57.742 2.226 0.895 0.547 0.937 0.658 CB 1.570 80 residues pruned to eliminate duplicates Z: 38 37.433 2.211 0.925 0.515 0.919 0.595 CB 1.550 38 residues pruned to eliminate duplicates Z: 112 65.540 2.213 0.901 0.496 0.955 0.568 CB 1.555 112 residues pruned to eliminate duplicates Z: 53 36.921 2.152 0.873 0.452 0.942 0.538 CB 1.415 53 residues pruned to eliminate duplicates Z: 32 26.516 2.103 0.709 0.524 0.903 0.613 CB 1.433 32 residues pruned to eliminate duplicates Z: 35 34.004 2.159 0.840 0.541 0.941 0.588 CB 1.498 35 residues pruned to eliminate duplicates Z: 80 53.881 2.176 0.928 0.546 0.924 0.684 CB 1.495 80 residues pruned to eliminate duplicates Z: 35 34.698 2.172 0.897 0.494 0.912 0.559 CB 1.593 35 residues pruned to eliminate duplicates Z: 43 32.957 2.267 0.921 0.424 0.810 0.524 CB 1.562 43 residues pruned to eliminate duplicates Z: 28 37.015 2.229 1.021 0.543 0.926 0.593 CA 1.637 28 residues pruned to eliminate duplicates Z: 81 56.432 2.194 0.959 0.520 0.938 0.625 CB 1.534 81 residues pruned to eliminate duplicates Z: 51 41.421 2.171 0.857 0.517 0.920 0.640 CB 1.554 51 residues pruned to eliminate duplicates Z: 55 49.674 2.254 0.992 0.520 0.944 0.593 CB 1.563 55 residues pruned to eliminate duplicates Z: 81 51.145 2.171 0.878 0.511 0.913 0.575 CB 1.521 81 residues pruned to eliminate duplicates Z: 81 59.686 2.238 0.971 0.531 0.938 0.625 CB 1.565 81 residues pruned to eliminate duplicates Z: 55 50.778 2.272 0.970 0.518 0.926 0.574 CB 1.638 55 residues pruned to eliminate duplicates Z: 63 51.827 2.244 1.029 0.463 0.919 0.532 CB 1.633 76 residues pruned to eliminate duplicates Z: 7 6.334 1.854 1.148 0.447 0.833 0.500 CA 0.823 7 residues pruned to eliminate duplicates Z: 57 50.422 2.223 0.999 0.502 0.964 0.643 CB 1.569 57 residues pruned to eliminate duplicates Z: 81 54.182 2.187 0.983 0.509 0.913 0.625 CB 1.518 80 residues pruned to eliminate duplicates Z: 11 20.432 1.963 0.792 0.824 1.000 0.900 CA 1.387 12 residues pruned to eliminate duplicates Z: 10 20.125 1.945 0.742 0.915 1.000 0.889 CA 1.399 10 residues pruned to eliminate duplicates Z: 10 18.006 1.898 0.723 0.884 1.000 0.889 CA 1.326 10 residues pruned to eliminate duplicates Z: 37 33.695 2.171 0.937 0.472 0.917 0.583 CB 1.499 37 residues pruned to eliminate duplicates Z: 39 32.578 2.130 0.953 0.451 0.895 0.500 CB 1.494 39 residues pruned to eliminate duplicates Z: 24 33.618 2.231 1.049 0.508 0.957 0.609 CB 1.590 24 residues pruned to eliminate duplicates Z: 10 19.469 1.920 0.846 0.902 1.000 0.778 CA 1.306 10 residues pruned to eliminate duplicates Z: 10 17.138 1.913 0.810 0.891 0.889 0.889 CA 1.334 10 residues pruned to eliminate duplicates Z: 36 38.401 2.153 0.969 0.518 0.943 0.629 CB 1.594 36 residues pruned to eliminate duplicates Z: 50 52.721 2.240 1.051 0.590 0.939 0.735 CB 1.602 50 residues pruned to eliminate duplicates Z: 68 51.891 2.247 0.956 0.550 0.896 0.701 CB 1.535 68 residues pruned to eliminate duplicates Z: 81 52.911 2.212 0.931 0.464 0.938 0.588 CB 1.531 81 residues pruned to eliminate duplicates Z: 31 36.044 2.167 0.843 0.592 0.933 0.700 CB 1.616 31 residues pruned to eliminate duplicates Z: 42 43.376 2.221 1.019 0.545 0.927 0.659 CB 1.560 42 residues pruned to eliminate duplicates Z: 14 19.612 2.000 0.755 0.661 1.000 0.615 CB 1.335 14 residues pruned to eliminate duplicates Z: 42 46.995 2.306 1.167 0.468 0.902 0.659 CB 1.680 42 residues pruned to eliminate duplicates Z: 25 24.559 2.142 0.852 0.418 0.917 0.375 CB 1.502 10 residues pruned to eliminate duplicates Z: 6 6.015 1.762 0.302 0.318 1.000 0.200 CA 1.433 Z: 6 4.223 1.874 0.621 0.402 0.800 0.400 CB 0.862 Z: 6 6.819 1.731 0.938 0.267 0.800 0.400 C 1.482 Z: 6 5.172 2.097 0.652 0.233 0.600 0.200 CA 1.518 Z: 10 22.033 2.196 0.768 0.659 1.000 1.000 CA 1.632 10 residues pruned to eliminate duplicates Z: 57 48.011 2.194 1.108 0.516 0.911 0.607 CB 1.499 57 residues pruned to eliminate duplicates Z: 42 40.897 2.291 0.886 0.505 0.902 0.634 CB 1.631 42 residues pruned to eliminate duplicates Z: 43 39.875 2.258 1.012 0.480 0.857 0.595 CB 1.612 43 residues pruned to eliminate duplicates Z: 45 42.124 2.244 1.106 0.484 0.864 0.568 CB 1.580 45 residues pruned to eliminate duplicates Z: 45 41.522 2.212 0.987 0.482 0.864 0.523 CB 1.679 45 residues pruned to eliminate duplicates Z: 52 51.370 2.234 1.132 0.583 0.941 0.706 CB 1.482 52 residues pruned to eliminate duplicates Z: 43 37.975 2.232 1.039 0.456 0.881 0.595 CB 1.529 43 residues pruned to eliminate duplicates Z: 50 51.065 2.233 1.066 0.574 0.939 0.633 CB 1.569 50 residues pruned to eliminate duplicates Z: 51 48.692 2.217 1.081 0.545 0.920 0.580 CB 1.552 51 residues pruned to eliminate duplicates Z: 52 52.797 2.229 1.058 0.577 0.961 0.647 CB 1.558 52 residues pruned to eliminate duplicates Z: 41 42.975 2.311 1.045 0.458 0.925 0.550 CB 1.623 41 residues pruned to eliminate duplicates Z: 42 45.810 2.310 1.018 0.486 0.951 0.610 CB 1.636 42 residues pruned to eliminate duplicates Z: 56 44.241 2.198 0.898 0.528 0.909 0.691 CB 1.529 56 residues pruned to eliminate duplicates Z: 52 35.814 2.142 0.988 0.422 0.902 0.451 CB 1.417 52 residues pruned to eliminate duplicates Z: 23 27.326 2.190 0.913 0.445 0.955 0.636 CB 1.542 23 residues pruned to eliminate duplicates Z: 29 21.064 2.125 0.763 0.394 0.857 0.571 CB 1.387 29 residues pruned to eliminate duplicates Z: 50 48.056 2.248 1.081 0.563 0.918 0.653 CB 1.503 50 residues pruned to eliminate duplicates Z: 108 61.763 2.170 0.988 0.482 0.935 0.626 CB 1.508 106 residues pruned to eliminate duplicates Z: 7 3.731 1.575 0.696 0.312 0.833 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 85 53.608 2.167 0.881 0.526 0.940 0.619 CB 1.487 85 residues pruned to eliminate duplicates Z: 85 59.699 2.193 0.961 0.546 0.940 0.643 CB 1.540 85 residues pruned to eliminate duplicates Z: 35 33.781 2.160 0.902 0.511 0.941 0.588 CB 1.483 45 residues pruned to eliminate duplicates Z: 77 49.560 2.212 0.955 0.497 0.908 0.605 CB 1.452 77 residues pruned to eliminate duplicates Z: 84 62.448 2.243 1.011 0.554 0.940 0.627 CB 1.535 84 residues pruned to eliminate duplicates Z: 85 60.046 2.210 1.010 0.560 0.929 0.583 CB 1.499 85 residues pruned to eliminate duplicates Z: 13 12.488 1.979 0.724 0.415 0.833 0.500 CB 1.386 Z: 6 5.844 1.685 0.503 0.346 1.000 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 55 44.394 2.200 0.876 0.497 0.944 0.574 CB 1.554 68 residues pruned to eliminate duplicates Z: 74 52.962 2.167 0.881 0.550 0.959 0.616 CB 1.509 74 residues pruned to eliminate duplicates Z: 108 63.998 2.186 0.951 0.509 0.935 0.654 CB 1.538 108 residues pruned to eliminate duplicates Z: 29 25.036 2.234 0.859 0.389 0.857 0.464 CB 1.496 29 residues pruned to eliminate duplicates Z: 34 33.591 2.145 0.825 0.554 0.970 0.606 CB 1.462 34 residues pruned to eliminate duplicates Z: 54 42.510 2.211 0.825 0.524 0.925 0.642 CB 1.528 54 residues pruned to eliminate duplicates Z: 29 28.831 2.125 0.837 0.563 0.929 0.607 CB 1.414 Z: 6 2.461 1.675 0.468 0.241 0.800 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 32 24.311 2.042 0.702 0.515 0.871 0.484 CB 1.422 32 residues pruned to eliminate duplicates Z: 6 8.335 1.889 0.628 0.393 1.000 0.400 CA 1.358 6 residues pruned to eliminate duplicates Z: 54 43.986 2.212 0.998 0.513 0.887 0.585 CB 1.522 54 residues pruned to eliminate duplicates Z: 35 31.578 2.123 0.842 0.504 0.941 0.500 CB 1.466 64 residues pruned to eliminate duplicates Z: 84 52.049 2.182 0.921 0.467 0.880 0.590 CB 1.603 84 residues pruned to eliminate duplicates Z: 40 31.629 2.132 0.821 0.492 0.872 0.538 CB 1.509 40 residues pruned to eliminate duplicates Z: 40 30.332 2.107 0.817 0.507 0.897 0.641 CB 1.404 40 residues pruned to eliminate duplicates Z: 39 35.267 2.123 1.029 0.512 0.895 0.605 CB 1.466 39 residues pruned to eliminate duplicates Z: 30 27.662 2.086 0.864 0.545 0.897 0.690 CB 1.410 Z: 10 16.765 1.767 0.819 0.883 1.000 0.778 CB 1.257 10 residues pruned to eliminate duplicates Z: 10 16.544 1.766 0.733 0.889 1.000 1.000 CB 1.297 10 residues pruned to eliminate duplicates Z: 11 13.736 1.611 0.821 0.803 1.000 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 84 58.683 2.188 1.079 0.536 0.916 0.651 CB 1.493 114 residues pruned to eliminate duplicates Z: 36 29.565 2.110 0.887 0.520 0.914 0.514 CB 1.346 36 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 10 B: 26 C: 55 D: 11 E: 13 CC for partial structure against native data = 31.72 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.291, Contrast = 0.411, Connect. = 0.678 for dens.mod. cycle 1 = 0.290, Contrast = 0.484, Connect. = 0.711 for dens.mod. cycle 2 = 0.290, Contrast = 0.562, Connect. = 0.749 for dens.mod. cycle 3 = 0.290, Contrast = 0.576, Connect. = 0.757 for dens.mod. cycle 4 = 0.290, Contrast = 0.588, Connect. = 0.763 for dens.mod. cycle 5 = 0.290, Contrast = 0.595, Connect. = 0.767 for dens.mod. cycle 6 = 0.290, Contrast = 0.600, Connect. = 0.770 for dens.mod. cycle 7 = 0.290, Contrast = 0.603, Connect. = 0.772 for dens.mod. cycle 8 = 0.290, Contrast = 0.606, Connect. = 0.774 for dens.mod. cycle 9 = 0.290, Contrast = 0.607, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1132 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 255 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 23.527 2.143 0.900 0.366 0.885 0.538 CB 1.480 B: 43 35.002 2.187 0.964 0.459 0.833 0.548 CB 1.574 27 residues pruned to eliminate duplicates C: 57 39.642 2.219 0.824 0.362 0.893 0.536 CB 1.700 42 residues pruned to eliminate duplicates D: 30 29.564 2.178 0.966 0.391 0.931 0.586 CB 1.545 29 residues pruned to eliminate duplicates E: 46 42.713 2.237 0.928 0.525 0.956 0.622 CB 1.508 29 residues pruned to eliminate duplicates F: 49 47.026 2.178 0.969 0.553 0.979 0.729 CB 1.535 49 residues pruned to eliminate duplicates G: 58 39.915 2.197 0.803 0.459 0.930 0.561 CB 1.498 54 residues pruned to eliminate duplicates H: 55 39.290 2.220 0.870 0.462 0.889 0.611 CB 1.506 55 residues pruned to eliminate duplicates I: 27 32.358 2.289 1.155 0.463 0.846 0.538 CB 1.579 J: 36 28.133 2.262 0.906 0.414 0.829 0.457 CB 1.457 29 residues pruned to eliminate duplicates K: 13 12.292 1.967 0.776 0.379 0.833 0.583 CB 1.386 13 residues pruned to eliminate duplicates L: 64 41.282 2.174 0.855 0.488 0.905 0.587 CB 1.443 34 residues pruned to eliminate duplicates M: 77 58.586 2.234 1.047 0.494 0.934 0.618 CB 1.582 109 residues pruned to eliminate duplicates N: 45 48.062 2.278 1.033 0.536 0.932 0.705 CB 1.620 45 residues pruned to eliminate duplicates O: 73 51.158 2.249 0.964 0.445 0.931 0.542 CB 1.552 73 residues pruned to eliminate duplicates P: 50 39.248 2.192 0.898 0.431 0.918 0.571 CB 1.575 50 residues pruned to eliminate duplicates Q: 46 48.114 2.276 1.034 0.518 0.956 0.689 CB 1.593 46 residues pruned to eliminate duplicates R: 53 41.328 2.200 1.024 0.504 0.942 0.615 CB 1.361 53 residues pruned to eliminate duplicates S: 37 40.556 2.192 1.093 0.511 0.917 0.694 CB 1.590 37 residues pruned to eliminate duplicates T: 56 47.771 2.232 0.961 0.538 0.927 0.636 CB 1.529 56 residues pruned to eliminate duplicates U: 34 27.695 2.173 0.950 0.366 0.818 0.576 CB 1.606 34 residues pruned to eliminate duplicates V: 49 46.693 2.217 1.094 0.538 0.917 0.625 CB 1.525 49 residues pruned to eliminate duplicates W: 15 9.978 2.031 0.659 0.345 0.786 0.500 CB 1.192 15 residues pruned to eliminate duplicates X: 35 33.611 2.214 0.848 0.538 0.912 0.618 CB 1.488 35 residues pruned to eliminate duplicates Y: 22 23.541 2.143 0.984 0.479 0.810 0.571 CB 1.524 22 residues pruned to eliminate duplicates Z: 10 12.485 1.937 0.817 0.724 0.778 0.667 CB 1.243 Z: 25 27.852 2.311 0.941 0.434 0.833 0.583 CB 1.629 25 residues pruned to eliminate duplicates Z: 80 53.783 2.188 0.929 0.525 0.911 0.646 CB 1.534 90 residues pruned to eliminate duplicates Z: 10 19.875 1.973 0.635 0.922 1.000 0.889 CA 1.443 10 residues pruned to eliminate duplicates Z: 55 47.289 2.206 1.068 0.523 0.944 0.593 CB 1.460 56 residues pruned to eliminate duplicates Z: 32 26.791 2.129 1.006 0.390 0.871 0.452 CB 1.453 32 residues pruned to eliminate duplicates Z: 54 35.762 2.170 0.773 0.452 0.868 0.623 CB 1.545 54 residues pruned to eliminate duplicates Z: 10 15.938 1.965 0.777 0.867 1.000 0.778 CA 1.114 Z: 47 48.265 2.262 0.917 0.513 0.978 0.674 CB 1.657 57 residues pruned to eliminate duplicates Z: 7 13.642 2.171 0.179 0.876 1.000 1.000 CA 1.581 7 residues pruned to eliminate duplicates Z: 10 13.550 1.977 0.782 0.801 0.889 0.778 CA 1.109 Z: 10 10.052 1.856 0.428 0.847 0.889 0.667 CB 1.056 10 residues pruned to eliminate duplicates Z: 33 27.683 2.248 0.887 0.388 0.812 0.500 CB 1.598 33 residues pruned to eliminate duplicates Z: 74 55.372 2.252 1.004 0.481 0.890 0.658 CB 1.644 84 residues pruned to eliminate duplicates Z: 82 50.770 2.136 0.973 0.511 0.901 0.543 CB 1.470 82 residues pruned to eliminate duplicates Z: 11 12.391 1.824 0.326 0.906 0.900 0.900 CA 1.280 10 residues pruned to eliminate duplicates Z: 20 28.310 2.303 0.939 0.536 0.895 0.579 CB 1.570 20 residues pruned to eliminate duplicates Z: 10 14.614 1.835 0.872 0.822 1.000 0.444 CA 1.073 Z: 32 34.753 2.162 1.001 0.542 0.903 0.645 CB 1.533 32 residues pruned to eliminate duplicates Z: 16 18.446 1.924 0.859 0.579 1.000 0.667 CB 1.234 15 residues pruned to eliminate duplicates Z: 10 14.707 2.002 0.684 0.846 0.889 0.889 CA 1.215 11 residues pruned to eliminate duplicates Z: 32 36.227 2.181 0.787 0.572 0.968 0.581 CB 1.609 32 residues pruned to eliminate duplicates Z: 9 15.941 2.089 0.978 0.586 0.750 0.625 CB 1.675 9 residues pruned to eliminate duplicates Z: 10 12.693 2.010 0.601 0.811 0.889 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 28 37.050 2.289 1.146 0.428 0.852 0.444 CB 1.835 28 residues pruned to eliminate duplicates Z: 9 18.088 2.090 0.944 0.875 1.000 0.750 CA 1.144 9 residues pruned to eliminate duplicates Z: 29 32.560 2.192 0.778 0.563 0.929 0.643 CB 1.600 29 residues pruned to eliminate duplicates Z: 49 43.272 2.240 1.122 0.460 0.854 0.500 CB 1.602 49 residues pruned to eliminate duplicates Z: 10 13.795 1.921 0.514 0.866 0.889 0.889 CA 1.302 10 residues pruned to eliminate duplicates Z: 12 17.319 1.970 0.756 0.617 0.909 0.727 CA 1.487 Z: 35 34.343 2.209 0.882 0.549 0.912 0.647 CB 1.482 35 residues pruned to eliminate duplicates Z: 10 14.913 1.917 0.599 0.891 0.889 0.778 CA 1.312 10 residues pruned to eliminate duplicates Z: 52 37.339 2.214 0.948 0.443 0.902 0.627 CB 1.425 73 residues pruned to eliminate duplicates Z: 8 13.902 2.020 0.454 0.881 1.000 0.857 CA 1.295 8 residues pruned to eliminate duplicates Z: 113 67.725 2.217 0.924 0.518 0.946 0.607 CB 1.557 113 residues pruned to eliminate duplicates Z: 30 23.343 2.133 0.909 0.360 0.966 0.517 CB 1.282 30 residues pruned to eliminate duplicates Z: 11 13.069 1.867 0.626 0.810 0.900 0.800 CA 1.154 Z: 41 25.536 2.142 0.811 0.301 0.850 0.550 CB 1.528 41 residues pruned to eliminate duplicates Z: 80 60.223 2.270 0.944 0.551 0.937 0.658 CB 1.559 81 residues pruned to eliminate duplicates Z: 84 44.383 2.120 0.771 0.522 0.880 0.614 CB 1.443 84 residues pruned to eliminate duplicates Z: 10 11.545 1.774 0.739 0.845 0.889 0.667 CA 1.043 10 residues pruned to eliminate duplicates Z: 41 35.072 2.113 1.040 0.491 0.925 0.600 CB 1.403 52 residues pruned to eliminate duplicates Z: 55 41.921 2.167 0.949 0.514 0.926 0.648 CB 1.438 55 residues pruned to eliminate duplicates Z: 63 43.561 2.234 0.992 0.431 0.823 0.532 CB 1.623 56 residues pruned to eliminate duplicates Z: 9 11.874 1.918 0.460 0.838 1.000 0.750 CA 1.121 9 residues pruned to eliminate duplicates Z: 13 12.072 2.102 1.042 0.374 0.917 0.583 CB 1.013 Z: 53 44.970 2.192 1.120 0.495 0.865 0.577 CB 1.559 53 residues pruned to eliminate duplicates Z: 11 9.018 1.783 0.224 0.845 0.900 0.900 CA 1.079 11 residues pruned to eliminate duplicates Z: 56 40.321 2.205 0.805 0.509 0.909 0.600 CB 1.489 56 residues pruned to eliminate duplicates Z: 48 45.993 2.277 0.946 0.543 0.936 0.660 CB 1.549 48 residues pruned to eliminate duplicates Z: 45 49.079 2.287 1.018 0.559 0.955 0.659 CB 1.587 45 residues pruned to eliminate duplicates Z: 24 27.308 2.095 0.912 0.554 0.913 0.739 CB 1.477 24 residues pruned to eliminate duplicates Z: 51 36.091 2.220 0.872 0.431 0.840 0.520 CB 1.571 47 residues pruned to eliminate duplicates Z: 48 36.947 2.164 0.810 0.525 0.894 0.617 CB 1.502 48 residues pruned to eliminate duplicates Z: 26 20.590 2.114 0.722 0.402 0.920 0.440 CB 1.363 31 residues pruned to eliminate duplicates Z: 47 40.928 2.234 1.037 0.509 0.848 0.652 CB 1.550 47 residues pruned to eliminate duplicates Z: 49 43.988 2.216 1.027 0.534 0.896 0.604 CB 1.525 49 residues pruned to eliminate duplicates Z: 6 3.243 1.731 0.653 0.486 0.600 0.600 N 0.856 Z: 9 17.316 1.977 1.027 0.822 1.000 0.625 CB 1.156 Z: 8 7.031 1.683 0.271 0.797 1.000 0.857 CB 0.958 8 residues pruned to eliminate duplicates Z: 6 6.004 1.824 1.241 0.476 0.800 0.400 CB 0.841 Z: 8 7.095 1.674 0.372 0.456 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 27 24.131 2.056 0.767 0.573 0.923 0.577 CB 1.315 20 residues pruned to eliminate duplicates Z: 28 26.812 2.115 1.145 0.479 0.852 0.519 CB 1.364 28 residues pruned to eliminate duplicates Z: 37 31.096 2.250 0.989 0.463 0.806 0.528 CB 1.493 37 residues pruned to eliminate duplicates Z: 54 42.879 2.215 0.998 0.499 0.906 0.585 CB 1.471 54 residues pruned to eliminate duplicates Z: 46 42.977 2.252 1.024 0.498 0.889 0.644 CB 1.585 55 residues pruned to eliminate duplicates Z: 8 9.403 1.696 0.489 0.795 1.000 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 40 30.386 2.191 1.081 0.310 0.821 0.410 CB 1.606 40 residues pruned to eliminate duplicates Z: 19 26.400 2.170 0.662 0.607 1.000 0.833 CB 1.559 Z: 22 16.196 1.824 0.584 0.511 0.905 0.571 CB 1.337 Z: 81 50.195 2.165 0.948 0.536 0.900 0.613 CB 1.428 81 residues pruned to eliminate duplicates Z: 44 48.857 2.283 1.016 0.550 0.953 0.767 CB 1.617 63 residues pruned to eliminate duplicates Z: 74 47.250 2.245 0.890 0.487 0.877 0.616 CB 1.506 96 residues pruned to eliminate duplicates Z: 46 42.218 2.244 0.915 0.501 0.911 0.644 CB 1.606 46 residues pruned to eliminate duplicates Z: 20 16.683 1.934 0.861 0.598 0.895 0.684 CB 1.082 20 residues pruned to eliminate duplicates Z: 14 9.591 2.019 1.008 0.341 0.769 0.462 CB 1.015 14 residues pruned to eliminate duplicates Z: 9 9.277 1.656 0.215 0.904 1.000 0.875 CB 1.162 9 residues pruned to eliminate duplicates Z: 41 38.568 2.221 1.032 0.490 0.850 0.550 CB 1.606 41 residues pruned to eliminate duplicates Z: 15 16.252 1.997 0.715 0.563 0.857 0.571 CB 1.392 15 residues pruned to eliminate duplicates Z: 9 12.138 1.657 0.819 0.916 1.000 0.750 CB 1.005 8 residues pruned to eliminate duplicates Z: 11 16.228 1.962 0.757 0.620 0.900 0.600 CB 1.476 11 residues pruned to eliminate duplicates Z: 28 29.060 2.269 0.955 0.502 0.815 0.556 CB 1.544 28 residues pruned to eliminate duplicates Z: 9 19.268 1.910 0.768 0.881 1.000 0.500 CB 1.461 9 residues pruned to eliminate duplicates Z: 8 3.705 1.444 0.589 0.509 1.000 0.571 CB 0.605 Z: 56 37.634 2.142 0.910 0.482 0.836 0.564 CB 1.511 56 residues pruned to eliminate duplicates Z: 9 19.664 1.970 1.380 0.830 0.875 0.875 CA 1.274 Z: 64 40.920 2.163 0.889 0.463 0.889 0.603 CB 1.473 64 residues pruned to eliminate duplicates Z: 22 15.712 1.989 0.510 0.428 0.810 0.667 CB 1.519 22 residues pruned to eliminate duplicates Z: 14 16.263 1.837 0.756 0.724 0.923 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 7 8.563 1.928 0.294 0.862 1.000 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 16 18.673 1.855 0.669 0.735 1.000 0.800 CA 1.260 Z: 51 45.977 2.160 1.011 0.570 0.960 0.620 CB 1.458 51 residues pruned to eliminate duplicates Z: 10 16.934 1.937 0.711 0.893 0.889 0.556 CA 1.376 10 residues pruned to eliminate duplicates Z: 81 48.273 2.172 0.962 0.530 0.887 0.675 CB 1.385 81 residues pruned to eliminate duplicates Z: 72 44.756 2.165 0.982 0.499 0.873 0.577 CB 1.419 72 residues pruned to eliminate duplicates Z: 10 2.719 1.664 0.009 0.299 0.667 0.333 CB 1.014 Z: 80 48.462 2.183 0.958 0.475 0.886 0.608 CB 1.476 80 residues pruned to eliminate duplicates Z: 9 17.047 2.037 0.712 0.911 0.875 0.875 CA 1.400 9 residues pruned to eliminate duplicates Z: 34 22.141 2.090 0.773 0.443 0.758 0.545 CB 1.456 34 residues pruned to eliminate duplicates Z: 50 43.204 2.150 0.860 0.571 0.939 0.633 CB 1.535 50 residues pruned to eliminate duplicates Z: 46 49.817 2.282 1.152 0.517 0.911 0.689 CB 1.632 46 residues pruned to eliminate duplicates Z: 7 2.316 1.431 0.475 0.310 0.667 0.500 C 0.829 Z: 10 3.388 1.660 0.267 0.404 0.778 0.444 CB 0.763 Z: 15 7.909 1.765 0.504 0.282 0.786 0.286 CB 1.297 15 residues pruned to eliminate duplicates Z: 7 4.280 1.667 0.702 0.414 0.500 0.500 N 1.347 6 residues pruned to eliminate duplicates Z: 27 26.664 2.219 0.918 0.391 0.808 0.500 CB 1.708 27 residues pruned to eliminate duplicates Z: 80 55.967 2.196 0.958 0.496 0.949 0.582 CB 1.550 80 residues pruned to eliminate duplicates Z: 10 23.458 2.220 1.295 0.689 0.778 0.667 CB 1.660 Z: 26 31.658 2.263 0.988 0.478 0.880 0.640 CB 1.636 26 residues pruned to eliminate duplicates Z: 8 9.148 1.706 0.354 0.894 1.000 1.000 CB 1.074 8 residues pruned to eliminate duplicates Z: 35 36.976 2.169 0.908 0.557 0.941 0.647 CB 1.541 35 residues pruned to eliminate duplicates Z: 10 19.492 2.054 0.730 0.708 0.889 0.667 CA 1.703 10 residues pruned to eliminate duplicates Z: 62 48.372 2.262 0.879 0.445 0.934 0.541 CB 1.650 64 residues pruned to eliminate duplicates Z: 19 9.813 1.917 0.309 0.367 0.778 0.556 CB 1.368 19 residues pruned to eliminate duplicates Z: 11 18.063 2.093 0.736 0.660 0.900 0.500 CB 1.506 11 residues pruned to eliminate duplicates Z: 10 15.110 1.862 0.746 0.891 0.889 0.889 CA 1.254 10 residues pruned to eliminate duplicates Z: 33 35.035 2.125 0.901 0.547 0.938 0.625 CB 1.562 28 residues pruned to eliminate duplicates Z: 12 5.771 1.915 0.552 0.293 0.636 0.364 CB 1.161 12 residues pruned to eliminate duplicates Z: 10 16.439 1.905 0.805 0.885 0.889 0.778 CA 1.295 10 residues pruned to eliminate duplicates Z: 6 2.967 1.502 0.223 0.431 0.800 0.400 CB 0.970 Z: 34 24.281 2.012 0.885 0.485 0.879 0.515 CB 1.288 34 residues pruned to eliminate duplicates Z: 10 18.163 1.927 0.797 0.903 0.889 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 37 25.482 2.025 0.844 0.386 0.917 0.583 CB 1.401 37 residues pruned to eliminate duplicates Z: 21 23.512 2.149 0.915 0.485 0.900 0.650 CB 1.442 21 residues pruned to eliminate duplicates Z: 7 5.234 1.723 0.080 0.868 0.833 0.833 CB 1.008 7 residues pruned to eliminate duplicates Z: 7 7.450 2.010 0.305 0.401 0.833 0.500 CA 1.545 7 residues pruned to eliminate duplicates Z: 22 31.257 2.202 1.057 0.546 0.952 0.810 CB 1.512 22 residues pruned to eliminate duplicates Z: 59 43.076 2.288 0.926 0.439 0.862 0.534 CB 1.586 59 residues pruned to eliminate duplicates Z: 7 6.383 1.728 0.590 0.497 0.833 0.500 CB 1.141 Z: 90 58.911 2.215 1.082 0.502 0.910 0.573 CB 1.485 90 residues pruned to eliminate duplicates Z: 7 2.983 1.594 0.251 0.248 1.000 0.500 CB 0.816 Z: 52 39.587 2.182 0.984 0.512 0.863 0.588 CB 1.466 52 residues pruned to eliminate duplicates Z: 12 15.144 1.720 0.713 0.884 0.909 0.636 CA 1.232 12 residues pruned to eliminate duplicates Z: 92 52.409 2.225 0.922 0.459 0.857 0.549 CB 1.563 101 residues pruned to eliminate duplicates Z: 19 9.618 1.700 0.644 0.409 0.889 0.500 CB 1.003 Z: 26 12.222 1.889 0.474 0.397 0.800 0.480 CB 1.224 20 residues pruned to eliminate duplicates Z: 12 19.810 2.080 0.795 0.467 1.000 0.727 CA 1.654 12 residues pruned to eliminate duplicates Z: 6 5.200 1.450 0.823 0.585 0.800 0.600 CA 1.013 6 residues pruned to eliminate duplicates Z: 28 31.795 2.249 0.985 0.411 0.926 0.593 CB 1.625 28 residues pruned to eliminate duplicates Z: 37 23.897 1.909 0.803 0.504 0.889 0.639 CB 1.295 25 residues pruned to eliminate duplicates Z: 7 6.211 1.488 0.842 0.410 1.000 0.500 CB 1.017 Z: 6 3.610 1.662 0.194 0.609 0.800 0.600 CB 0.917 Z: 10 17.351 2.134 0.755 0.636 0.889 0.444 CB 1.529 10 residues pruned to eliminate duplicates Z: 50 46.171 2.194 0.996 0.530 0.939 0.653 CB 1.557 50 residues pruned to eliminate duplicates Z: 54 47.120 2.248 0.981 0.526 0.925 0.642 CB 1.533 54 residues pruned to eliminate duplicates Z: 11 16.063 1.799 0.787 0.863 0.900 0.800 CA 1.288 11 residues pruned to eliminate duplicates Z: 50 36.781 2.065 0.892 0.502 0.878 0.571 CB 1.529 50 residues pruned to eliminate duplicates Z: 42 39.488 2.173 0.995 0.493 0.976 0.732 CB 1.469 42 residues pruned to eliminate duplicates Z: 22 16.696 1.946 0.622 0.410 0.857 0.571 CB 1.479 Z: 11 19.748 1.858 0.873 0.874 1.000 0.800 CB 1.306 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.510 1.668 0.173 0.870 1.000 0.875 CA 0.991 9 residues pruned to eliminate duplicates Z: 42 39.751 2.177 0.992 0.561 0.902 0.683 CB 1.495 42 residues pruned to eliminate duplicates Z: 50 44.004 2.191 0.980 0.539 0.898 0.592 CB 1.553 50 residues pruned to eliminate duplicates Z: 16 16.760 1.837 0.921 0.567 0.933 0.733 CA 1.232 16 residues pruned to eliminate duplicates Z: 55 42.955 2.203 0.984 0.510 0.889 0.611 CB 1.490 55 residues pruned to eliminate duplicates Z: 54 43.799 2.190 1.003 0.519 0.887 0.528 CB 1.517 54 residues pruned to eliminate duplicates Z: 9 6.598 1.649 0.569 0.567 1.000 0.375 CB 0.845 9 residues pruned to eliminate duplicates Z: 9 5.433 1.621 0.378 0.401 1.000 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 58 41.422 2.214 0.891 0.459 0.912 0.579 CB 1.498 58 residues pruned to eliminate duplicates Z: 46 48.049 2.265 1.014 0.547 0.911 0.667 CB 1.646 46 residues pruned to eliminate duplicates Z: 45 49.903 2.281 1.078 0.541 0.932 0.727 CB 1.636 45 residues pruned to eliminate duplicates Z: 45 53.265 2.306 1.117 0.535 0.955 0.705 CB 1.666 45 residues pruned to eliminate duplicates Z: 79 62.386 2.274 1.040 0.551 0.923 0.679 CB 1.569 79 residues pruned to eliminate duplicates Z: 46 41.806 2.246 0.979 0.499 0.889 0.667 CB 1.578 46 residues pruned to eliminate duplicates Z: 47 47.076 2.257 1.039 0.539 0.913 0.630 CB 1.590 47 residues pruned to eliminate duplicates Z: 45 46.905 2.278 1.013 0.538 0.932 0.614 CB 1.594 45 residues pruned to eliminate duplicates Z: 47 47.877 2.265 0.990 0.534 0.957 0.674 CB 1.584 47 residues pruned to eliminate duplicates Z: 45 47.400 2.297 1.006 0.512 0.955 0.727 CB 1.604 45 residues pruned to eliminate duplicates Z: 34 38.813 2.211 0.923 0.548 0.970 0.667 CB 1.563 34 residues pruned to eliminate duplicates Z: 58 45.772 2.230 0.946 0.474 0.930 0.649 CB 1.542 58 residues pruned to eliminate duplicates Z: 47 47.306 2.268 1.061 0.508 0.935 0.674 CB 1.583 47 residues pruned to eliminate duplicates Z: 45 48.468 2.296 1.065 0.519 0.932 0.727 CB 1.623 45 residues pruned to eliminate duplicates Z: 48 45.433 2.231 0.925 0.534 0.957 0.681 CB 1.559 48 residues pruned to eliminate duplicates Z: 33 31.469 2.240 0.837 0.465 0.906 0.594 CB 1.547 33 residues pruned to eliminate duplicates Z: 49 44.792 2.264 1.002 0.511 0.896 0.667 CB 1.576 49 residues pruned to eliminate duplicates Z: 79 59.060 2.246 0.984 0.528 0.936 0.692 CB 1.559 79 residues pruned to eliminate duplicates Z: 51 42.312 2.261 1.004 0.483 0.880 0.640 CB 1.527 51 residues pruned to eliminate duplicates Z: 46 49.425 2.286 1.010 0.538 0.956 0.733 CB 1.616 46 residues pruned to eliminate duplicates Z: 51 41.264 2.218 0.931 0.510 0.880 0.640 CB 1.533 51 residues pruned to eliminate duplicates Z: 46 46.151 2.270 0.934 0.523 0.956 0.778 CB 1.603 46 residues pruned to eliminate duplicates Z: 46 47.005 2.284 1.049 0.521 0.933 0.733 CB 1.571 46 residues pruned to eliminate duplicates Z: 45 43.908 2.278 0.867 0.551 0.932 0.705 CB 1.589 45 residues pruned to eliminate duplicates Z: 12 9.091 2.009 0.502 0.224 0.909 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 32 26.745 2.142 0.816 0.345 0.935 0.452 CB 1.562 32 residues pruned to eliminate duplicates Z: 53 44.449 2.221 0.859 0.512 0.962 0.635 CB 1.534 53 residues pruned to eliminate duplicates Z: 27 25.757 2.213 0.849 0.425 0.923 0.500 CB 1.446 27 residues pruned to eliminate duplicates Z: 84 47.233 2.150 0.966 0.446 0.880 0.494 CB 1.474 84 residues pruned to eliminate duplicates Z: 29 25.865 2.165 0.870 0.436 0.893 0.536 CB 1.444 29 residues pruned to eliminate duplicates Z: 67 51.108 2.321 1.024 0.423 0.909 0.576 CB 1.596 67 residues pruned to eliminate duplicates Z: 80 60.178 2.276 0.893 0.538 0.949 0.671 CB 1.595 80 residues pruned to eliminate duplicates Z: 56 44.192 2.242 0.987 0.479 0.873 0.618 CB 1.565 56 residues pruned to eliminate duplicates Z: 97 60.114 2.232 0.913 0.488 0.896 0.677 CB 1.624 79 residues pruned to eliminate duplicates Z: 10 3.293 1.424 0.836 0.367 0.667 0.556 CB 0.727 10 residues pruned to eliminate duplicates Z: 22 30.055 2.272 1.165 0.488 0.857 0.571 CB 1.575 22 residues pruned to eliminate duplicates Z: 22 29.156 2.302 1.026 0.455 0.905 0.524 CB 1.579 22 residues pruned to eliminate duplicates Z: 55 41.719 2.169 0.926 0.518 0.889 0.519 CB 1.502 55 residues pruned to eliminate duplicates Z: 73 51.802 2.248 0.929 0.464 0.889 0.597 CB 1.643 73 residues pruned to eliminate duplicates Z: 23 33.079 2.326 1.217 0.480 0.818 0.409 CB 1.705 23 residues pruned to eliminate duplicates Z: 50 50.560 2.190 1.073 0.578 0.959 0.694 CB 1.539 50 residues pruned to eliminate duplicates Z: 51 40.021 2.203 0.909 0.519 0.880 0.540 CB 1.502 51 residues pruned to eliminate duplicates Z: 54 36.607 2.172 0.830 0.513 0.868 0.566 CB 1.439 54 residues pruned to eliminate duplicates Z: 63 44.971 2.170 0.982 0.504 0.903 0.581 CB 1.465 63 residues pruned to eliminate duplicates Z: 57 40.886 2.178 0.806 0.489 0.929 0.554 CB 1.512 57 residues pruned to eliminate duplicates Z: 22 29.213 2.299 0.891 0.461 0.905 0.524 CB 1.687 22 residues pruned to eliminate duplicates Z: 34 26.389 2.216 0.810 0.409 0.848 0.515 CB 1.485 34 residues pruned to eliminate duplicates Z: 54 43.513 2.200 0.947 0.528 0.925 0.660 CB 1.469 54 residues pruned to eliminate duplicates Z: 43 39.171 2.214 0.920 0.496 0.905 0.619 CB 1.579 31 residues pruned to eliminate duplicates Z: 7 5.256 1.715 0.700 0.320 0.667 0.333 CA 1.347 Z: 6 3.246 1.515 0.721 0.227 0.600 0.400 CA 1.277 Z: 7 6.864 1.713 0.377 0.441 0.833 0.500 O 1.515 13 residues pruned to eliminate duplicates Z: 12 10.047 2.145 0.733 0.290 0.727 0.273 CB 1.418 12 residues pruned to eliminate duplicates Z: 56 44.142 2.256 1.035 0.404 0.873 0.455 CB 1.644 63 residues pruned to eliminate duplicates Z: 80 53.684 2.206 1.005 0.496 0.899 0.620 CB 1.526 80 residues pruned to eliminate duplicates Z: 30 30.774 2.255 0.996 0.376 0.862 0.552 CB 1.682 30 residues pruned to eliminate duplicates Z: 24 24.980 2.152 0.936 0.447 0.870 0.522 CB 1.518 24 residues pruned to eliminate duplicates Z: 32 27.592 2.183 0.998 0.397 0.806 0.645 CB 1.571 32 residues pruned to eliminate duplicates Z: 84 51.642 2.244 0.929 0.460 0.867 0.578 CB 1.573 84 residues pruned to eliminate duplicates Z: 34 30.905 2.216 0.978 0.397 0.848 0.576 CB 1.612 34 residues pruned to eliminate duplicates Z: 23 22.784 2.144 1.003 0.416 0.864 0.636 CB 1.429 23 residues pruned to eliminate duplicates Z: 23 26.986 2.164 0.998 0.451 0.909 0.545 CB 1.540 23 residues pruned to eliminate duplicates Z: 85 53.403 2.195 0.989 0.470 0.905 0.619 CB 1.520 85 residues pruned to eliminate duplicates Z: 30 32.227 2.216 1.078 0.391 0.862 0.517 CB 1.692 30 residues pruned to eliminate duplicates Z: 30 29.441 2.198 0.998 0.357 0.862 0.552 CB 1.685 30 residues pruned to eliminate duplicates Z: 47 48.195 2.263 1.067 0.519 0.935 0.717 CB 1.594 47 residues pruned to eliminate duplicates Z: 84 54.749 2.206 0.961 0.474 0.928 0.578 CB 1.538 84 residues pruned to eliminate duplicates Z: 36 26.740 2.108 1.016 0.389 0.857 0.543 CB 1.396 36 residues pruned to eliminate duplicates Z: 24 26.275 2.253 1.013 0.401 0.870 0.565 CB 1.542 24 residues pruned to eliminate duplicates Z: 79 54.093 2.263 0.857 0.522 0.910 0.641 CB 1.566 79 residues pruned to eliminate duplicates Z: 81 54.416 2.219 0.946 0.529 0.900 0.663 CB 1.522 81 residues pruned to eliminate duplicates Z: 29 34.173 2.227 0.931 0.581 0.929 0.643 CB 1.496 Z: 7 4.514 1.637 1.089 0.333 0.667 0.167 CB 0.970 7 residues pruned to eliminate duplicates Z: 55 47.014 2.266 0.809 0.520 0.963 0.593 CB 1.590 84 residues pruned to eliminate duplicates Z: 63 46.440 2.243 0.911 0.487 0.903 0.613 CB 1.544 63 residues pruned to eliminate duplicates Z: 35 37.099 2.231 0.928 0.524 0.912 0.588 CB 1.584 35 residues pruned to eliminate duplicates Z: 112 67.590 2.227 1.018 0.506 0.928 0.577 CB 1.529 112 residues pruned to eliminate duplicates Z: 54 42.057 2.249 0.951 0.490 0.887 0.604 CB 1.500 54 residues pruned to eliminate duplicates Z: 35 34.256 2.221 0.897 0.501 0.853 0.529 CB 1.632 35 residues pruned to eliminate duplicates Z: 82 55.901 2.280 0.980 0.485 0.889 0.605 CB 1.572 82 residues pruned to eliminate duplicates Z: 83 56.038 2.275 0.975 0.477 0.878 0.585 CB 1.606 83 residues pruned to eliminate duplicates Z: 80 60.852 2.272 1.033 0.531 0.924 0.684 CB 1.556 80 residues pruned to eliminate duplicates Z: 63 47.691 2.225 0.891 0.456 0.952 0.581 CB 1.582 63 residues pruned to eliminate duplicates Z: 38 38.137 2.254 0.841 0.532 0.946 0.622 CB 1.548 38 residues pruned to eliminate duplicates Z: 71 47.896 2.195 0.884 0.481 0.914 0.614 CB 1.544 71 residues pruned to eliminate duplicates Z: 56 40.281 2.233 0.874 0.472 0.855 0.564 CB 1.563 56 residues pruned to eliminate duplicates Z: 23 39.515 2.208 1.192 0.622 0.955 0.682 CB 1.624 Z: 10 22.871 1.963 0.945 0.910 1.000 1.000 CA 1.416 10 residues pruned to eliminate duplicates 144 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 18 D: 8 E: 7 F: 55 G: 14 H: 7 I: 13 CC for partial structure against native data = 39.08 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.291, Contrast = 0.413, Connect. = 0.691 for dens.mod. cycle 1 = 0.290, Contrast = 0.483, Connect. = 0.723 for dens.mod. cycle 2 = 0.290, Contrast = 0.569, Connect. = 0.755 for dens.mod. cycle 3 = 0.290, Contrast = 0.581, Connect. = 0.760 for dens.mod. cycle 4 = 0.290, Contrast = 0.593, Connect. = 0.766 for dens.mod. cycle 5 = 0.290, Contrast = 0.598, Connect. = 0.769 for dens.mod. cycle 6 = 0.290, Contrast = 0.603, Connect. = 0.772 for dens.mod. cycle 7 = 0.290, Contrast = 0.605, Connect. = 0.773 for dens.mod. cycle 8 = 0.290, Contrast = 0.607, Connect. = 0.774 for dens.mod. cycle 9 = 0.290, Contrast = 0.608, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1128 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 70 50.826 2.183 0.891 0.562 0.928 0.623 CB 1.505 B: 43 39.215 2.223 0.865 0.477 0.881 0.571 CB 1.695 43 residues pruned to eliminate duplicates C: 42 41.222 2.230 0.970 0.542 0.878 0.707 CB 1.601 42 residues pruned to eliminate duplicates D: 58 48.460 2.234 1.059 0.486 0.912 0.579 CB 1.552 58 residues pruned to eliminate duplicates E: 53 43.059 2.212 0.941 0.503 0.885 0.500 CB 1.568 F: 37 28.993 2.163 0.855 0.351 0.889 0.472 CB 1.592 48 residues pruned to eliminate duplicates G: 49 49.244 2.197 1.026 0.565 0.979 0.604 CB 1.531 49 residues pruned to eliminate duplicates H: 58 45.203 2.197 0.934 0.506 0.947 0.614 CB 1.478 58 residues pruned to eliminate duplicates I: 81 54.390 2.230 0.904 0.542 0.925 0.600 CB 1.485 81 residues pruned to eliminate duplicates J: 49 49.323 2.288 1.016 0.552 0.917 0.667 CB 1.600 49 residues pruned to eliminate duplicates K: 29 32.656 2.163 1.048 0.413 0.929 0.571 CB 1.644 29 residues pruned to eliminate duplicates L: 42 42.426 2.215 1.023 0.561 0.951 0.732 CB 1.465 42 residues pruned to eliminate duplicates M: 77 58.615 2.259 1.062 0.499 0.947 0.566 CB 1.525 77 residues pruned to eliminate duplicates N: 11 13.139 1.924 0.894 0.398 0.800 0.300 CA 1.588 11 residues pruned to eliminate duplicates O: 55 38.446 2.179 0.767 0.498 0.926 0.537 CB 1.470 55 residues pruned to eliminate duplicates P: 107 55.464 2.190 0.899 0.485 0.868 0.557 CB 1.516 80 residues pruned to eliminate duplicates Q: 12 11.439 1.770 0.504 0.697 0.909 0.545 CA 1.191 12 residues pruned to eliminate duplicates R: 8 18.888 2.236 0.565 0.853 1.000 0.857 CA 1.507 8 residues pruned to eliminate duplicates S: 30 24.014 2.101 0.916 0.364 0.897 0.517 CB 1.430 30 residues pruned to eliminate duplicates T: 49 48.119 2.215 1.061 0.543 0.979 0.583 CB 1.489 49 residues pruned to eliminate duplicates U: 43 32.944 2.069 0.847 0.465 0.881 0.571 CB 1.565 43 residues pruned to eliminate duplicates V: 21 23.380 2.064 1.041 0.513 0.900 0.650 CB 1.362 21 residues pruned to eliminate duplicates W: 37 29.160 2.102 0.735 0.527 0.889 0.583 CB 1.459 36 residues pruned to eliminate duplicates X: 100 52.286 2.206 0.891 0.461 0.889 0.576 CB 1.476 100 residues pruned to eliminate duplicates Y: 79 57.311 2.219 1.021 0.504 0.923 0.577 CB 1.561 79 residues pruned to eliminate duplicates Z: 39 29.625 2.157 0.768 0.534 0.816 0.579 CB 1.495 39 residues pruned to eliminate duplicates Z: 28 34.222 2.234 1.001 0.496 0.926 0.593 CB 1.599 28 residues pruned to eliminate duplicates Z: 9 13.050 2.058 0.175 0.841 1.000 0.875 CA 1.424 9 residues pruned to eliminate duplicates Z: 9 19.012 2.031 0.642 0.852 1.000 0.750 CA 1.490 9 residues pruned to eliminate duplicates Z: 31 29.242 2.177 0.985 0.381 0.867 0.533 CB 1.618 31 residues pruned to eliminate duplicates Z: 56 48.525 2.198 0.994 0.484 0.945 0.618 CB 1.604 56 residues pruned to eliminate duplicates Z: 14 15.369 2.049 0.844 0.524 0.769 0.462 CB 1.432 14 residues pruned to eliminate duplicates Z: 27 29.070 2.215 0.938 0.475 0.846 0.615 CB 1.610 27 residues pruned to eliminate duplicates Z: 33 25.887 2.058 1.001 0.383 0.812 0.500 CB 1.549 33 residues pruned to eliminate duplicates Z: 80 54.235 2.184 0.983 0.517 0.924 0.658 CB 1.500 80 residues pruned to eliminate duplicates Z: 83 55.272 2.205 0.925 0.515 0.951 0.561 CB 1.489 83 residues pruned to eliminate duplicates Z: 10 14.889 1.996 0.512 0.897 1.000 0.667 CA 1.177 10 residues pruned to eliminate duplicates Z: 11 15.950 1.876 0.459 0.907 1.000 0.800 CA 1.310 Z: 10 16.566 1.947 0.338 0.911 1.000 1.000 CB 1.503 10 residues pruned to eliminate duplicates Z: 10 16.096 2.013 0.843 0.567 0.889 0.667 CB 1.525 10 residues pruned to eliminate duplicates Z: 10 18.441 1.899 0.927 0.860 0.889 0.889 CA 1.389 10 residues pruned to eliminate duplicates Z: 35 25.375 2.096 0.918 0.401 0.853 0.647 CB 1.409 35 residues pruned to eliminate duplicates Z: 9 11.145 2.047 0.309 0.730 1.000 0.750 CA 1.196 9 residues pruned to eliminate duplicates Z: 15 22.460 2.085 0.836 0.618 1.000 0.714 CB 1.402 15 residues pruned to eliminate duplicates Z: 53 43.908 2.220 0.960 0.528 0.942 0.615 CB 1.445 53 residues pruned to eliminate duplicates Z: 112 66.517 2.236 0.953 0.512 0.919 0.640 CB 1.555 112 residues pruned to eliminate duplicates Z: 49 43.388 2.190 0.845 0.556 0.979 0.708 CB 1.499 49 residues pruned to eliminate duplicates Z: 30 27.833 2.093 0.961 0.391 0.897 0.517 CB 1.576 30 residues pruned to eliminate duplicates Z: 48 38.909 2.190 0.896 0.507 0.915 0.681 CB 1.484 48 residues pruned to eliminate duplicates Z: 83 51.146 2.190 0.810 0.531 0.939 0.659 CB 1.472 83 residues pruned to eliminate duplicates Z: 12 20.864 2.091 0.728 0.681 1.000 0.727 CA 1.473 Z: 111 64.469 2.245 0.906 0.510 0.918 0.618 CB 1.550 111 residues pruned to eliminate duplicates Z: 23 23.353 2.170 0.757 0.452 0.864 0.455 CB 1.589 23 residues pruned to eliminate duplicates Z: 10 13.370 1.921 0.438 0.864 0.889 0.889 CA 1.330 10 residues pruned to eliminate duplicates Z: 47 44.496 2.177 1.052 0.525 0.935 0.630 CB 1.532 59 residues pruned to eliminate duplicates Z: 83 53.349 2.162 0.928 0.531 0.939 0.659 CB 1.461 83 residues pruned to eliminate duplicates 6 0.620 1.656 -0.217 0.254 0.600 0.400 CB 0.472 ? Z: 61 45.035 2.232 0.954 0.511 0.933 0.600 CB 1.413 61 residues pruned to eliminate duplicates Z: 10 10.684 1.746 0.913 0.843 0.889 0.556 CA 0.893 Z: 11 12.748 1.795 0.776 0.846 0.900 0.500 CA 1.044 11 residues pruned to eliminate duplicates Z: 7 19.691 1.879 1.309 0.777 1.000 0.833 N 1.451 Z: 44 36.942 2.204 0.935 0.466 0.860 0.605 CB 1.590 44 residues pruned to eliminate duplicates Z: 9 5.100 1.695 0.547 0.419 0.625 0.500 CB 1.197 Z: 50 45.748 2.254 1.009 0.494 0.939 0.592 CB 1.547 50 residues pruned to eliminate duplicates Z: 40 24.467 2.021 0.618 0.489 0.872 0.513 CB 1.391 40 residues pruned to eliminate duplicates Z: 9 13.011 2.020 0.183 0.824 1.000 0.875 CA 1.454 9 residues pruned to eliminate duplicates Z: 60 42.221 2.157 0.973 0.463 0.915 0.610 CB 1.465 60 residues pruned to eliminate duplicates Z: 38 35.509 2.205 0.843 0.528 0.919 0.568 CB 1.521 49 residues pruned to eliminate duplicates Z: 17 23.272 1.889 0.982 0.765 1.000 0.875 CB 1.229 17 residues pruned to eliminate duplicates Z: 9 12.183 1.916 0.654 0.837 0.875 0.750 CA 1.161 10 residues pruned to eliminate duplicates Z: 12 14.580 1.778 0.452 0.882 1.000 0.818 CA 1.232 Z: 9 15.493 1.819 0.621 0.933 1.000 1.000 CB 1.296 10 residues pruned to eliminate duplicates Z: 9 13.307 1.812 0.477 0.912 1.000 1.000 CB 1.245 9 residues pruned to eliminate duplicates Z: 59 41.450 2.169 0.856 0.492 0.914 0.586 CB 1.491 59 residues pruned to eliminate duplicates Z: 50 40.682 2.153 0.928 0.505 0.918 0.714 CA 1.518 50 residues pruned to eliminate duplicates Z: 20 11.948 2.057 0.546 0.329 0.895 0.421 CB 1.163 20 residues pruned to eliminate duplicates Z: 80 56.512 2.272 0.918 0.487 0.911 0.557 CB 1.621 80 residues pruned to eliminate duplicates Z: 26 23.642 2.062 0.758 0.462 0.840 0.640 CB 1.615 26 residues pruned to eliminate duplicates Z: 54 37.547 2.179 0.731 0.517 0.925 0.566 CB 1.454 54 residues pruned to eliminate duplicates Z: 27 31.358 2.108 0.887 0.578 0.962 0.615 CB 1.492 11 residues pruned to eliminate duplicates Z: 55 37.139 2.216 0.929 0.419 0.852 0.537 CB 1.511 55 residues pruned to eliminate duplicates Z: 82 55.492 2.221 0.994 0.538 0.926 0.642 CB 1.448 82 residues pruned to eliminate duplicates Z: 83 55.693 2.199 0.891 0.560 0.939 0.671 CB 1.487 83 residues pruned to eliminate duplicates Z: 12 17.862 1.786 0.861 0.834 1.000 0.818 CA 1.215 12 residues pruned to eliminate duplicates Z: 53 40.650 2.174 0.989 0.482 0.885 0.577 CB 1.500 53 residues pruned to eliminate duplicates Z: 10 11.809 1.731 0.469 0.880 1.000 0.778 CB 1.122 10 residues pruned to eliminate duplicates Z: 8 8.377 1.698 0.653 0.454 0.857 0.571 N 1.379 Z: 58 48.418 2.227 0.990 0.520 0.930 0.614 CB 1.527 58 residues pruned to eliminate duplicates Z: 8 6.209 1.622 0.139 0.819 1.000 0.857 CB 0.964 8 residues pruned to eliminate duplicates Z: 6 6.771 1.664 0.541 0.795 1.000 0.600 CA 0.912 6 residues pruned to eliminate duplicates Z: 8 8.573 1.692 0.478 0.824 1.000 1.000 CB 0.979 8 residues pruned to eliminate duplicates Z: 11 12.967 1.764 0.819 0.768 0.900 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 53 37.857 2.213 0.745 0.506 0.923 0.654 CB 1.464 53 residues pruned to eliminate duplicates Z: 18 20.722 2.054 0.976 0.585 0.824 0.412 CB 1.386 18 residues pruned to eliminate duplicates Z: 8 4.370 1.835 0.703 0.544 0.714 0.714 CB 0.709 Z: 36 36.904 2.178 1.029 0.513 0.886 0.629 CB 1.573 61 residues pruned to eliminate duplicates Z: 6 4.113 1.604 0.383 0.771 1.000 1.000 CA 0.652 Z: 26 22.146 2.067 0.747 0.445 0.880 0.560 CB 1.475 26 residues pruned to eliminate duplicates Z: 24 26.335 2.020 0.879 0.573 0.957 0.522 CB 1.409 12 residues pruned to eliminate duplicates Z: 10 15.940 1.735 0.935 0.878 1.000 0.444 CB 1.148 15 residues pruned to eliminate duplicates Z: 53 37.463 2.155 0.939 0.495 0.846 0.558 CB 1.476 53 residues pruned to eliminate duplicates Z: 9 10.537 1.859 0.671 0.791 0.875 0.875 CB 1.062 Z: 54 35.474 2.177 0.655 0.514 0.887 0.528 CB 1.504 54 residues pruned to eliminate duplicates Z: 50 47.059 2.227 1.020 0.554 0.939 0.694 CB 1.511 50 residues pruned to eliminate duplicates Z: 80 54.228 2.203 0.981 0.525 0.911 0.633 CB 1.496 80 residues pruned to eliminate duplicates Z: 7 8.961 1.707 0.918 0.640 0.833 0.667 CB 1.176 Z: 23 17.950 1.938 0.561 0.584 0.955 0.727 CB 1.223 23 residues pruned to eliminate duplicates Z: 8 14.620 1.808 0.739 0.872 1.000 1.000 CA 1.281 8 residues pruned to eliminate duplicates Z: 34 23.253 2.108 0.683 0.435 0.879 0.636 CB 1.389 34 residues pruned to eliminate duplicates Z: 10 14.433 1.700 0.678 0.915 1.000 0.889 CB 1.192 10 residues pruned to eliminate duplicates Z: 20 26.190 2.077 0.882 0.601 1.000 0.789 CB 1.396 20 residues pruned to eliminate duplicates Z: 32 19.122 1.936 0.539 0.568 0.871 0.484 CB 1.239 32 residues pruned to eliminate duplicates Z: 54 50.468 2.237 0.986 0.578 0.943 0.642 CB 1.534 54 residues pruned to eliminate duplicates Z: 6 6.551 1.420 0.824 0.593 1.000 0.200 O 1.035 6 residues pruned to eliminate duplicates Z: 22 21.251 1.966 0.565 0.636 0.952 0.714 CB 1.393 22 residues pruned to eliminate duplicates Z: 18 12.431 1.979 0.756 0.437 0.824 0.588 CB 1.124 18 residues pruned to eliminate duplicates Z: 10 13.429 2.016 0.434 0.628 0.889 0.778 CB 1.544 10 residues pruned to eliminate duplicates Z: 62 45.904 2.222 0.978 0.514 0.869 0.623 CB 1.518 62 residues pruned to eliminate duplicates Z: 21 31.657 2.198 0.997 0.575 0.900 0.700 CB 1.667 21 residues pruned to eliminate duplicates Z: 29 23.498 2.144 0.712 0.441 0.857 0.500 CB 1.499 29 residues pruned to eliminate duplicates Z: 9 15.396 1.851 1.051 0.813 0.875 0.500 CA 1.249 9 residues pruned to eliminate duplicates Z: 10 13.249 1.686 0.636 0.883 1.000 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 23 23.173 2.183 0.860 0.487 0.818 0.682 CB 1.507 23 residues pruned to eliminate duplicates Z: 11 7.071 1.753 0.958 0.369 0.800 0.500 CB 0.937 Z: 9 15.545 1.865 1.076 0.821 0.875 0.375 CA 1.228 9 residues pruned to eliminate duplicates Z: 19 25.873 2.149 0.913 0.579 0.944 0.722 CA 1.456 Z: 9 15.504 1.845 0.611 0.899 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 34 24.776 2.075 0.752 0.526 0.879 0.697 CB 1.316 34 residues pruned to eliminate duplicates Z: 30 27.444 2.043 0.850 0.516 0.931 0.655 CB 1.425 29 residues pruned to eliminate duplicates Z: 22 25.504 2.119 0.679 0.560 1.000 0.762 CA 1.476 22 residues pruned to eliminate duplicates Z: 6 2.410 1.334 -0.006 0.454 0.800 0.400 C 1.064 Z: 6 3.015 1.314 0.518 0.390 0.800 0.600 CB 0.949 6 residues pruned to eliminate duplicates Z: 12 5.912 1.653 0.541 0.279 0.727 0.364 CB 1.236 Z: 11 18.280 1.851 0.867 0.861 1.000 0.800 CA 1.229 11 residues pruned to eliminate duplicates Z: 31 29.825 2.215 0.920 0.473 0.900 0.567 CB 1.462 31 residues pruned to eliminate duplicates Z: 39 30.881 2.167 0.849 0.432 0.868 0.605 CB 1.545 39 residues pruned to eliminate duplicates Z: 52 41.978 2.247 0.968 0.477 0.902 0.608 CB 1.509 52 residues pruned to eliminate duplicates Z: 11 25.404 2.292 1.131 0.653 0.900 0.700 CB 1.585 11 residues pruned to eliminate duplicates Z: 10 16.646 1.730 0.744 0.925 1.000 1.000 CB 1.290 10 residues pruned to eliminate duplicates Z: 6 3.958 1.407 0.622 0.671 1.000 0.400 N 0.662 6 residues pruned to eliminate duplicates Z: 14 16.708 1.785 0.859 0.639 1.000 0.769 CA 1.226 14 residues pruned to eliminate duplicates Z: 14 9.424 2.035 0.747 0.358 0.769 0.308 CB 1.114 14 residues pruned to eliminate duplicates Z: 7 10.701 2.050 0.688 0.465 1.000 0.500 CA 1.309 7 residues pruned to eliminate duplicates Z: 7 6.285 1.355 0.528 0.600 1.000 0.667 C 1.127 Z: 6 2.303 1.703 -0.289 0.723 1.000 0.600 CB 0.696 Z: 15 14.670 1.870 0.692 0.439 0.929 0.429 CB 1.421 15 residues pruned to eliminate duplicates Z: 32 28.495 2.082 0.977 0.429 0.903 0.516 CB 1.481 61 residues pruned to eliminate duplicates Z: 10 18.757 1.912 0.938 0.887 0.889 0.778 CA 1.368 10 residues pruned to eliminate duplicates Z: 45 43.899 2.212 1.004 0.562 0.909 0.659 CB 1.547 45 residues pruned to eliminate duplicates Z: 10 14.578 1.811 0.595 0.820 1.000 0.667 CA 1.274 10 residues pruned to eliminate duplicates Z: 9 12.943 1.967 0.860 0.552 0.875 0.625 CB 1.359 8 residues pruned to eliminate duplicates Z: 50 47.243 2.227 1.036 0.527 0.959 0.612 CB 1.511 50 residues pruned to eliminate duplicates Z: 15 23.849 2.044 1.081 0.585 0.929 0.571 CA 1.487 15 residues pruned to eliminate duplicates Z: 7 2.526 1.195 0.594 0.406 0.833 0.500 CB 0.717 Z: 19 15.097 2.118 0.720 0.391 0.833 0.611 CB 1.316 22 residues pruned to eliminate duplicates Z: 9 4.805 1.693 0.097 0.528 1.000 0.625 CB 0.890 Z: 54 37.710 2.148 0.823 0.532 0.925 0.566 CB 1.387 54 residues pruned to eliminate duplicates Z: 7 4.324 1.476 0.983 0.307 0.667 0.333 CB 1.120 Z: 12 17.597 1.761 0.789 0.862 1.000 0.636 CA 1.237 12 residues pruned to eliminate duplicates Z: 50 44.011 2.112 1.030 0.517 0.918 0.592 CB 1.570 50 residues pruned to eliminate duplicates Z: 22 27.189 2.177 0.919 0.548 0.857 0.714 CA 1.580 22 residues pruned to eliminate duplicates Z: 22 24.229 2.097 0.986 0.537 0.857 0.619 CB 1.428 22 residues pruned to eliminate duplicates Z: 15 15.978 1.767 0.398 0.755 1.000 0.786 CA 1.377 15 residues pruned to eliminate duplicates Z: 27 22.028 2.076 0.914 0.429 0.885 0.538 CB 1.322 27 residues pruned to eliminate duplicates Z: 12 6.691 1.608 0.445 0.487 0.818 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 10 19.626 1.951 0.646 0.869 1.000 0.556 CA 1.488 10 residues pruned to eliminate duplicates Z: 15 16.268 2.038 0.843 0.425 0.929 0.571 CB 1.348 15 residues pruned to eliminate duplicates Z: 28 26.721 2.195 1.020 0.433 0.889 0.593 CB 1.398 28 residues pruned to eliminate duplicates Z: 34 20.846 2.133 0.802 0.394 0.818 0.485 CB 1.291 34 residues pruned to eliminate duplicates Z: 23 14.000 1.992 0.523 0.418 0.773 0.500 CB 1.386 23 residues pruned to eliminate duplicates Z: 41 40.643 2.140 1.045 0.557 0.950 0.650 CB 1.462 41 residues pruned to eliminate duplicates Z: 12 17.686 2.023 0.919 0.537 0.909 0.636 CA 1.458 12 residues pruned to eliminate duplicates Z: 44 33.021 2.218 0.947 0.402 0.884 0.558 CB 1.462 44 residues pruned to eliminate duplicates Z: 9 4.452 1.565 0.343 0.363 0.750 0.375 N 1.158 Z: 12 8.076 1.636 0.734 0.301 0.909 0.727 CA 1.179 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.637 1.237 0.792 0.375 1.000 0.167 CB 0.555 7 residues pruned to eliminate duplicates Z: 39 27.606 2.103 0.726 0.505 0.895 0.553 CB 1.372 39 residues pruned to eliminate duplicates Z: 29 25.874 2.099 0.783 0.556 0.929 0.607 CB 1.333 29 residues pruned to eliminate duplicates Z: 29 25.875 2.107 0.797 0.546 0.929 0.714 CB 1.329 29 residues pruned to eliminate duplicates Z: 84 57.566 2.220 0.932 0.550 0.940 0.663 CB 1.493 84 residues pruned to eliminate duplicates Z: 37 26.875 2.069 0.743 0.498 0.917 0.528 CB 1.357 37 residues pruned to eliminate duplicates Z: 37 27.075 2.057 0.807 0.494 0.917 0.528 CB 1.333 37 residues pruned to eliminate duplicates Z: 83 51.087 2.193 0.958 0.528 0.915 0.573 CB 1.398 83 residues pruned to eliminate duplicates Z: 38 27.126 2.121 0.814 0.482 0.865 0.622 CB 1.365 38 residues pruned to eliminate duplicates Z: 54 40.981 2.208 0.880 0.520 0.925 0.566 CB 1.438 54 residues pruned to eliminate duplicates Z: 16 20.148 2.141 0.637 0.574 0.933 0.667 CB 1.481 Z: 6 3.070 1.484 0.292 0.430 0.800 0.400 CA 0.963 6 residues pruned to eliminate duplicates Z: 6 4.249 1.814 0.395 0.426 0.800 0.400 CA 1.014 6 residues pruned to eliminate duplicates Z: 52 44.384 2.191 1.020 0.517 0.922 0.667 CB 1.498 68 residues pruned to eliminate duplicates Z: 28 29.316 2.151 0.932 0.545 0.889 0.704 CB 1.462 Z: 6 3.998 1.672 0.524 0.282 0.800 0.400 N 1.122 6 residues pruned to eliminate duplicates Z: 40 33.615 2.156 0.850 0.465 0.923 0.692 CB 1.515 68 residues pruned to eliminate duplicates Z: 47 44.023 2.207 1.049 0.524 0.913 0.652 CB 1.535 47 residues pruned to eliminate duplicates Z: 58 41.543 2.195 0.902 0.485 0.877 0.649 CB 1.525 58 residues pruned to eliminate duplicates Z: 52 41.264 2.169 0.940 0.494 0.902 0.627 CB 1.532 52 residues pruned to eliminate duplicates Z: 47 41.208 2.175 0.845 0.521 0.957 0.674 CB 1.550 47 residues pruned to eliminate duplicates Z: 45 42.856 2.247 0.971 0.505 0.909 0.636 CB 1.597 45 residues pruned to eliminate duplicates Z: 15 22.748 2.213 0.770 0.504 1.000 0.714 CA 1.546 Z: 8 3.645 1.671 0.235 0.558 0.714 0.429 CB 0.883 8 residues pruned to eliminate duplicates Z: 18 25.339 2.032 0.953 0.581 0.941 0.706 CB 1.523 18 residues pruned to eliminate duplicates Z: 15 20.373 1.993 0.926 0.633 0.929 0.571 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 20.479 1.966 0.873 0.636 0.933 0.667 CB 1.355 16 residues pruned to eliminate duplicates Z: 32 34.277 2.199 0.927 0.572 0.935 0.677 CB 1.448 32 residues pruned to eliminate duplicates Z: 70 50.264 2.202 0.927 0.534 0.913 0.580 CB 1.511 70 residues pruned to eliminate duplicates Z: 56 50.720 2.246 1.057 0.542 0.927 0.673 CB 1.532 56 residues pruned to eliminate duplicates Z: 43 44.913 2.293 0.945 0.522 0.905 0.619 CB 1.681 43 residues pruned to eliminate duplicates Z: 83 51.152 2.193 0.976 0.511 0.902 0.573 CB 1.429 83 residues pruned to eliminate duplicates Z: 82 59.777 2.232 0.972 0.558 0.938 0.679 CB 1.520 82 residues pruned to eliminate duplicates Z: 14 19.677 2.077 0.716 0.624 1.000 0.615 CA 1.362 14 residues pruned to eliminate duplicates Z: 55 40.418 2.212 0.929 0.442 0.870 0.500 CB 1.573 55 residues pruned to eliminate duplicates Z: 55 50.097 2.261 1.021 0.525 0.926 0.611 CB 1.573 55 residues pruned to eliminate duplicates Z: 27 22.649 2.107 0.828 0.403 0.885 0.500 CB 1.443 27 residues pruned to eliminate duplicates Z: 18 17.791 2.057 0.881 0.376 0.882 0.471 CB 1.443 18 residues pruned to eliminate duplicates Z: 37 32.295 2.153 1.014 0.390 0.861 0.444 CB 1.619 37 residues pruned to eliminate duplicates Z: 31 31.749 2.192 0.929 0.369 0.933 0.500 CB 1.690 31 residues pruned to eliminate duplicates Z: 56 47.333 2.227 1.018 0.510 0.909 0.600 CB 1.547 56 residues pruned to eliminate duplicates Z: 54 45.243 2.234 0.926 0.536 0.887 0.604 CB 1.573 54 residues pruned to eliminate duplicates Z: 7 10.019 2.046 1.258 0.317 0.833 0.167 CB 1.299 7 residues pruned to eliminate duplicates Z: 10 10.991 2.047 0.508 0.299 1.000 0.333 CA 1.485 10 residues pruned to eliminate duplicates Z: 71 45.111 2.139 0.904 0.449 0.871 0.557 CB 1.601 57 residues pruned to eliminate duplicates Z: 7 3.862 1.243 0.903 0.486 0.833 0.333 N 0.811 Z: 6 5.027 1.776 0.947 0.100 1.000 1.000 CA 1.084 6 residues pruned to eliminate duplicates Z: 50 39.210 2.246 0.917 0.443 0.837 0.571 CB 1.649 50 residues pruned to eliminate duplicates Z: 80 41.095 2.137 0.840 0.397 0.899 0.519 CB 1.459 80 residues pruned to eliminate duplicates Z: 55 42.195 2.229 0.856 0.404 0.907 0.537 CB 1.692 69 residues pruned to eliminate duplicates Z: 7 7.054 1.795 0.379 0.453 0.833 0.833 C 1.465 7 residues pruned to eliminate duplicates Z: 22 27.003 2.250 0.939 0.477 0.857 0.571 CB 1.613 22 residues pruned to eliminate duplicates Z: 43 45.959 2.279 0.970 0.531 0.929 0.690 CB 1.649 52 residues pruned to eliminate duplicates Z: 8 9.855 2.071 0.376 0.462 1.000 0.571 CB 1.359 Z: 6 5.551 1.831 0.198 0.430 1.000 0.800 CA 1.216 6 residues pruned to eliminate duplicates Z: 55 47.246 2.225 1.007 0.518 0.944 0.667 CB 1.497 63 residues pruned to eliminate duplicates Z: 46 43.271 2.166 0.893 0.484 0.978 0.667 CB 1.635 46 residues pruned to eliminate duplicates Z: 67 46.551 2.243 1.005 0.525 0.848 0.636 CB 1.464 67 residues pruned to eliminate duplicates Z: 62 52.802 2.266 1.022 0.546 0.918 0.656 CB 1.537 62 residues pruned to eliminate duplicates Z: 28 29.590 2.159 1.126 0.438 0.926 0.519 CB 1.428 28 residues pruned to eliminate duplicates Z: 23 31.025 2.294 0.996 0.501 0.909 0.545 CB 1.587 23 residues pruned to eliminate duplicates Z: 57 43.949 2.241 0.969 0.472 0.911 0.661 CB 1.503 21 residues pruned to eliminate duplicates Z: 7 5.371 1.472 0.842 0.315 0.833 0.167 O 1.191 Z: 6 6.992 1.468 0.820 0.473 1.000 0.800 O 1.203 6 residues pruned to eliminate duplicates Z: 38 30.313 2.110 0.760 0.516 0.919 0.514 CB 1.438 45 residues pruned to eliminate duplicates Z: 39 27.559 2.018 0.816 0.460 0.921 0.526 CB 1.381 39 residues pruned to eliminate duplicates Z: 8 10.350 1.777 0.852 0.497 0.857 0.143 CB 1.392 8 residues pruned to eliminate duplicates Z: 19 12.205 1.856 0.479 0.471 0.833 0.611 CB 1.295 19 residues pruned to eliminate duplicates Z: 80 56.716 2.269 0.901 0.507 0.899 0.582 CB 1.635 110 residues pruned to eliminate duplicates Z: 56 36.737 2.199 0.917 0.401 0.836 0.473 CB 1.559 56 residues pruned to eliminate duplicates Z: 28 27.941 2.130 0.979 0.465 0.815 0.519 CA 1.622 28 residues pruned to eliminate duplicates Z: 50 39.743 2.257 0.810 0.430 0.898 0.592 CB 1.665 50 residues pruned to eliminate duplicates Z: 49 41.115 2.266 0.917 0.445 0.896 0.521 CB 1.613 49 residues pruned to eliminate duplicates Z: 50 39.783 2.200 1.024 0.486 0.837 0.612 CB 1.546 65 residues pruned to eliminate duplicates Z: 21 25.294 2.250 0.970 0.472 0.800 0.650 CB 1.641 21 residues pruned to eliminate duplicates Z: 55 33.860 2.148 0.922 0.395 0.815 0.537 CB 1.530 55 residues pruned to eliminate duplicates Z: 60 48.581 2.192 0.995 0.486 0.949 0.593 CB 1.545 60 residues pruned to eliminate duplicates Z: 21 29.647 2.238 0.984 0.468 0.950 0.650 CA 1.622 21 residues pruned to eliminate duplicates Z: 34 29.437 2.165 0.973 0.377 0.879 0.545 CB 1.557 34 residues pruned to eliminate duplicates Z: 47 45.613 2.205 1.014 0.516 0.957 0.717 CB 1.558 47 residues pruned to eliminate duplicates Z: 22 29.920 2.239 0.923 0.464 0.952 0.714 CB 1.652 22 residues pruned to eliminate duplicates Z: 79 49.184 2.163 0.920 0.482 0.923 0.628 CB 1.479 79 residues pruned to eliminate duplicates Z: 41 45.697 2.328 0.974 0.548 0.875 0.650 CB 1.714 41 residues pruned to eliminate duplicates Z: 15 27.964 2.088 1.047 0.687 1.000 0.714 CB 1.473 15 residues pruned to eliminate duplicates Z: 41 39.776 2.209 0.935 0.533 0.900 0.650 CB 1.582 41 residues pruned to eliminate duplicates Z: 43 43.425 2.314 1.059 0.489 0.857 0.643 CB 1.658 43 residues pruned to eliminate duplicates Z: 45 36.722 2.211 0.840 0.449 0.909 0.545 CB 1.577 45 residues pruned to eliminate duplicates Z: 82 54.520 2.240 0.883 0.550 0.926 0.617 CB 1.477 82 residues pruned to eliminate duplicates Z: 7 6.722 1.796 0.469 0.436 0.833 0.500 CB 1.334 7 residues pruned to eliminate duplicates Z: 49 48.382 2.280 1.073 0.561 0.917 0.667 CB 1.520 49 residues pruned to eliminate duplicates Z: 83 52.132 2.216 0.852 0.530 0.915 0.585 CB 1.488 83 residues pruned to eliminate duplicates Z: 6 6.082 1.906 0.367 0.453 1.000 0.800 CA 1.096 6 residues pruned to eliminate duplicates Z: 57 49.692 2.239 0.992 0.516 0.929 0.554 CB 1.577 57 residues pruned to eliminate duplicates Z: 24 32.025 2.104 1.140 0.578 0.913 0.565 CB 1.507 Z: 9 14.401 1.904 0.719 0.579 0.875 0.625 CB 1.649 11 residues pruned to eliminate duplicates Z: 6 9.526 1.787 1.024 0.428 1.000 0.800 CA 1.270 6 residues pruned to eliminate duplicates Z: 29 37.909 2.218 1.011 0.578 0.964 0.643 CB 1.546 22 residues pruned to eliminate duplicates Z: 14 15.605 1.864 0.406 0.759 1.000 0.769 CA 1.312 14 residues pruned to eliminate duplicates Z: 56 38.601 2.167 0.939 0.443 0.891 0.636 CB 1.475 56 residues pruned to eliminate duplicates Z: 36 32.467 2.120 0.891 0.474 0.943 0.600 CB 1.490 36 residues pruned to eliminate duplicates Z: 54 50.408 2.238 1.130 0.519 0.925 0.566 CB 1.542 54 residues pruned to eliminate duplicates Z: 55 46.695 2.242 1.010 0.491 0.907 0.519 CB 1.568 55 residues pruned to eliminate duplicates Z: 35 37.944 2.189 1.080 0.504 0.912 0.559 CB 1.562 35 residues pruned to eliminate duplicates Z: 35 35.695 2.203 1.036 0.501 0.882 0.588 CB 1.546 35 residues pruned to eliminate duplicates Z: 36 37.214 2.196 1.033 0.503 0.914 0.600 CB 1.536 36 residues pruned to eliminate duplicates Z: 64 48.647 2.202 0.985 0.451 0.921 0.524 CB 1.602 64 residues pruned to eliminate duplicates Z: 112 68.661 2.228 0.987 0.485 0.937 0.604 CB 1.595 113 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 7 B: 21 C: 55 D: 11 E: 13 CC for partial structure against native data = 31.54 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.291, Contrast = 0.415, Connect. = 0.675 for dens.mod. cycle 1 = 0.290, Contrast = 0.489, Connect. = 0.711 for dens.mod. cycle 2 = 0.290, Contrast = 0.570, Connect. = 0.748 for dens.mod. cycle 3 = 0.290, Contrast = 0.584, Connect. = 0.756 for dens.mod. cycle 4 = 0.290, Contrast = 0.595, Connect. = 0.763 for dens.mod. cycle 5 = 0.290, Contrast = 0.602, Connect. = 0.766 for dens.mod. cycle 6 = 0.290, Contrast = 0.607, Connect. = 0.770 for dens.mod. cycle 7 = 0.290, Contrast = 0.609, Connect. = 0.772 for dens.mod. cycle 8 = 0.290, Contrast = 0.612, Connect. = 0.774 for dens.mod. cycle 9 = 0.290, Contrast = 0.612, Connect. = 0.774 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.23 - 3.31 - 2.88 - 2.61 - 2.42 - 2.27 - 2.15 - 2.06 - 1.97 - 1.91 0.669 0.645 0.623 0.688 0.675 0.717 0.737 0.741 0.681 0.632 0.916 0.920 0.865 0.876 0.840 0.865 0.900 0.907 0.846 0.780 N 1795 1831 1789 1773 1777 1840 1861 1676 2023 1556 Estimated mean FOM = 0.681 Pseudo-free CC = 72.95 % Best trace (cycle 1 with CC 47.31%) was saved as ./1o6a-1.9-parrot-noncs/1o6a-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.6 - FFTs and peak-searches 5.9 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 502.5 - Tripeptide search 4906.1 - Chain tracing 0.0 - NCS analysis 6.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:40:48 Total time: 5424.00 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 90.87